data_25677 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25677 _Entry.Title ; Solution NMR structure of CBX8 in complex with AF9 (CBX8-AF9) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-30 _Entry.Accession_date 2015-06-30 _Entry.Last_release_date 2016-07-18 _Entry.Original_release_date 2016-07-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Aravinda Kuntimaddi . . . . 25677 2 Benjamin Leach . I. . . 25677 3 John Bushweller . H. . . 25677 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25677 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AF4 . 25677 AF9 . 25677 CBX8 . 25677 DOT1L . 25677 H3K27me3 . 25677 IDP . 25677 'Intrinsically Disordered Protein' . 25677 Leukemia . 25677 MLL . 25677 MLL-AF9 . 25677 MLLT3 . 25677 'Mixed Lineage Leukemia' . 25677 PRC1 . 25677 Polycomb . 25677 'Polycomb Group Proteins' . 25677 'chromobox homolog 8' . 25677 hPC3 . 25677 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25677 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 406 25677 '15N chemical shifts' 88 25677 '1H chemical shifts' 542 25677 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 . . 2016-07-18 . original BMRB . 25677 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LM0 'NMR Solution Structure of AF4-AF9' 25677 PDB 2MV7 'NMR Solution Structure of DOT1L-AF9' 25677 PDB 2N4Q 'BMRB Entry Tracking System' 25677 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25677 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution NMR Structure of CBX8 in complex with AF9 (CBX8-AF9) ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 . _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 Aravinda Kuntimaddi . . . . 25677 1 2 Benjamin Leach . I. . . 25677 1 3 John Bushweller . H. . . 25677 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25677 _Assembly.ID 1 _Assembly.Name 'CBX8 in complex with AF9' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 $Chromobox_protein_homolog_8 A . yes native no no . . . 25677 1 2 entity_2 2 $Protein_AF-9 B . yes native no no . . . 25677 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Chromobox_protein_homolog_8 _Entity.Sf_category entity _Entity.Sf_framecode Chromobox_protein_homolog_8 _Entity.Entry_ID 25677 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Chromobox_protein_homolog_8 _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 ; TQGGRPSLIARIPVARILGD PEEE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'RESIDUES 327-349' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2577.936 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP Q9HC52 . CBX8 . . . . . . . . . . . . . . 25677 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 326 THR . 25677 1 2 327 GLN . 25677 1 3 328 GLY . 25677 1 4 329 GLY . 25677 1 5 330 ARG . 25677 1 6 331 PRO . 25677 1 7 332 SER . 25677 1 8 333 LEU . 25677 1 9 334 ILE . 25677 1 10 335 ALA . 25677 1 11 336 ARG . 25677 1 12 337 ILE . 25677 1 13 338 PRO . 25677 1 14 339 VAL . 25677 1 15 340 ALA . 25677 1 16 341 ARG . 25677 1 17 342 ILE . 25677 1 18 343 LEU . 25677 1 19 344 GLY . 25677 1 20 345 ASP . 25677 1 21 346 PRO . 25677 1 22 347 GLU . 25677 1 23 348 GLU . 25677 1 24 349 GLU . 25677 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 . THR 1 1 25677 1 . GLN 2 2 25677 1 . GLY 3 3 25677 1 . GLY 4 4 25677 1 . ARG 5 5 25677 1 . PRO 6 6 25677 1 . SER 7 7 25677 1 . LEU 8 8 25677 1 . ILE 9 9 25677 1 . ALA 10 10 25677 1 . ARG 11 11 25677 1 . ILE 12 12 25677 1 . PRO 13 13 25677 1 . VAL 14 14 25677 1 . ALA 15 15 25677 1 . ARG 16 16 25677 1 . ILE 17 17 25677 1 . LEU 18 18 25677 1 . GLY 19 19 25677 1 . ASP 20 20 25677 1 . PRO 21 21 25677 1 . GLU 22 22 25677 1 . GLU 23 23 25677 1 . GLU 24 24 25677 1 stop_ save_ save_Protein_AF-9 _Entity.Sf_category entity _Entity.Sf_framecode Protein_AF-9 _Entity.Entry_ID 25677 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Protein_AF-9 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDKAYLDELVELHRRLMTLR ERHILQQIVNLIEETGHFHI TNTTFDFDLCSLDKTTVRKL QSYLETSGTS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'RESIDUES 500-568' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8278.482 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP P42568 . MLLT3 . . . . . . . . . . . . . . 25677 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 1 499 MET . 25677 2 2 500 ASP . 25677 2 3 501 LYS . 25677 2 4 502 ALA . 25677 2 5 503 TYR . 25677 2 6 504 LEU . 25677 2 7 505 ASP . 25677 2 8 506 GLU . 25677 2 9 507 LEU . 25677 2 10 508 VAL . 25677 2 11 509 GLU . 25677 2 12 510 LEU . 25677 2 13 511 HIS . 25677 2 14 512 ARG . 25677 2 15 513 ARG . 25677 2 16 514 LEU . 25677 2 17 515 MET . 25677 2 18 516 THR . 25677 2 19 517 LEU . 25677 2 20 518 ARG . 25677 2 21 519 GLU . 25677 2 22 520 ARG . 25677 2 23 521 HIS . 25677 2 24 522 ILE . 25677 2 25 523 LEU . 25677 2 26 524 GLN . 25677 2 27 525 GLN . 25677 2 28 526 ILE . 25677 2 29 527 VAL . 25677 2 30 528 ASN . 25677 2 31 529 LEU . 25677 2 32 530 ILE . 25677 2 33 531 GLU . 25677 2 34 532 GLU . 25677 2 35 533 THR . 25677 2 36 534 GLY . 25677 2 37 535 HIS . 25677 2 38 536 PHE . 25677 2 39 537 HIS . 25677 2 40 538 ILE . 25677 2 41 539 THR . 25677 2 42 540 ASN . 25677 2 43 541 THR . 25677 2 44 542 THR . 25677 2 45 543 PHE . 25677 2 46 544 ASP . 25677 2 47 545 PHE . 25677 2 48 546 ASP . 25677 2 49 547 LEU . 25677 2 50 548 CYS . 25677 2 51 549 SER . 25677 2 52 550 LEU . 25677 2 53 551 ASP . 25677 2 54 552 LYS . 25677 2 55 553 THR . 25677 2 56 554 THR . 25677 2 57 555 VAL . 25677 2 58 556 ARG . 25677 2 59 557 LYS . 25677 2 60 558 LEU . 25677 2 61 559 GLN . 25677 2 62 560 SER . 25677 2 63 561 TYR . 25677 2 64 562 LEU . 25677 2 65 563 GLU . 25677 2 66 564 THR . 25677 2 67 565 SER . 25677 2 68 566 GLY . 25677 2 69 567 THR . 25677 2 70 568 SER . 25677 2 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 . MET 1 1 25677 2 . ASP 2 2 25677 2 . LYS 3 3 25677 2 . ALA 4 4 25677 2 . TYR 5 5 25677 2 . LEU 6 6 25677 2 . ASP 7 7 25677 2 . GLU 8 8 25677 2 . LEU 9 9 25677 2 . VAL 10 10 25677 2 . GLU 11 11 25677 2 . LEU 12 12 25677 2 . HIS 13 13 25677 2 . ARG 14 14 25677 2 . ARG 15 15 25677 2 . LEU 16 16 25677 2 . MET 17 17 25677 2 . THR 18 18 25677 2 . LEU 19 19 25677 2 . ARG 20 20 25677 2 . GLU 21 21 25677 2 . ARG 22 22 25677 2 . HIS 23 23 25677 2 . ILE 24 24 25677 2 . LEU 25 25 25677 2 . GLN 26 26 25677 2 . GLN 27 27 25677 2 . ILE 28 28 25677 2 . VAL 29 29 25677 2 . ASN 30 30 25677 2 . LEU 31 31 25677 2 . ILE 32 32 25677 2 . GLU 33 33 25677 2 . GLU 34 34 25677 2 . THR 35 35 25677 2 . GLY 36 36 25677 2 . HIS 37 37 25677 2 . PHE 38 38 25677 2 . HIS 39 39 25677 2 . ILE 40 40 25677 2 . THR 41 41 25677 2 . ASN 42 42 25677 2 . THR 43 43 25677 2 . THR 44 44 25677 2 . PHE 45 45 25677 2 . ASP 46 46 25677 2 . PHE 47 47 25677 2 . ASP 48 48 25677 2 . LEU 49 49 25677 2 . CYS 50 50 25677 2 . SER 51 51 25677 2 . LEU 52 52 25677 2 . ASP 53 53 25677 2 . LYS 54 54 25677 2 . THR 55 55 25677 2 . THR 56 56 25677 2 . VAL 57 57 25677 2 . ARG 58 58 25677 2 . LYS 59 59 25677 2 . LEU 60 60 25677 2 . GLN 61 61 25677 2 . SER 62 62 25677 2 . TYR 63 63 25677 2 . LEU 64 64 25677 2 . GLU 65 65 25677 2 . THR 66 66 25677 2 . SER 67 67 25677 2 . GLY 68 68 25677 2 . THR 69 69 25677 2 . SER 70 70 25677 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 25677 _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 $Chromobox_protein_homolog_8 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25677 1 2 2 $Protein_AF-9 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25677 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 25677 _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 $Chromobox_protein_homolog_8 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'ROSETTA 2 DE3' . . . . . PETDUET-1 . . . 25677 1 2 2 $Protein_AF-9 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'ROSETTA 2 DE3' . . . . . PETDUET-1 . . . 25677 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25677 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Chromobox protein homolog 8' '[U-100% 13C; U-100% 15N]' . . 1 $Chromobox_protein_homolog_8 . . 750 . . uM . . . . 25677 1 2 'Protein AF-9' '[U-100% 13C; U-100% 15N]' . . 2 $Protein_AF-9 . . 750 . . uM . . . . 25677 1 3 BIS-TRIS 'natural abundance' . . . . . . 9.5 . . mM . . . . 25677 1 4 MES 'natural abundance' . . . . . . 15.8 . . mM . . . . 25677 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25677 1 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 25677 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25677 1 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25677 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 25677 _Sample_condition_list.ID 1 _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' 100 . mM 25677 1 pH 6 . pH 25677 1 pressure 1 . atm 25677 1 temperature 298 . K 25677 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25677 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25677 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25677 1 stop_ save_ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 25677 _Software.ID 2 _Software.Name CCPNMR_Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25677 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25677 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25677 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25677 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25677 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25677 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25677 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25677 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Varian INOVA . 600 . . . 25677 1 2 spectrometer_2 Bruker Avance . 800 . . . 25677 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 25677 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25677 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25677 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25677 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25677 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25677 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25677 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25677 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25677 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25677 1 10 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25677 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25677 _Chem_shift_reference.ID 1 _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 0.00 na indirect 0.251449530 . . . . . 25677 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25677 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25677 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25677 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25677 1 2 '2D 1H-13C HSQC' . . . 25677 1 3 '3D CBCA(CO)NH' . . . 25677 1 4 '3D HNCO' . . . 25677 1 5 '3D HNCA' . . . 25677 1 6 '3D HNCACB' . . . 25677 1 7 '3D HCCH-TOCSY' . . . 25677 1 10 '3D H(CCO)NH' . . . 25677 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 THR CA C 13 61.924 0.033 . 1 . . . . 326 Thr CA . 25677 1 2 . 1 1 1 1 THR CB C 13 69.848 0.033 . 1 . . . . 326 Thr CB . 25677 1 3 . 1 1 1 1 THR CG2 C 13 21.617 0.000 . 1 . . . . 326 Thr CG2 . 25677 1 4 . 1 1 2 2 GLN H H 1 8.599 0.004 . 1 . . . . 327 Gln H . 25677 1 5 . 1 1 2 2 GLN C C 13 176.469 0.000 . 1 . . . . 327 Gln C . 25677 1 6 . 1 1 2 2 GLN CA C 13 56.055 0.020 . 1 . . . . 327 Gln CA . 25677 1 7 . 1 1 2 2 GLN CB C 13 29.371 0.000 . 1 . . . . 327 Gln CB . 25677 1 8 . 1 1 2 2 GLN CG C 13 33.680 0.000 . 1 . . . . 327 Gln CG . 25677 1 9 . 1 1 2 2 GLN N N 15 123.168 0.013 . 1 . . . . 327 Gln N . 25677 1 10 . 1 1 3 3 GLY H H 1 8.501 0.006 . 1 . . . . 328 Gly H . 25677 1 11 . 1 1 3 3 GLY C C 13 174.561 0.000 . 1 . . . . 328 Gly C . 25677 1 12 . 1 1 3 3 GLY CA C 13 45.294 0.004 . 1 . . . . 328 Gly CA . 25677 1 13 . 1 1 3 3 GLY N N 15 110.797 0.038 . 1 . . . . 328 Gly N . 25677 1 14 . 1 1 4 4 GLY H H 1 8.256 0.006 . 1 . . . . 329 Gly H . 25677 1 15 . 1 1 4 4 GLY HA3 H 1 3.923 0.012 . 1 . . . . 329 Gly HA3 . 25677 1 16 . 1 1 4 4 GLY C C 13 173.706 0.000 . 1 . . . . 329 Gly C . 25677 1 17 . 1 1 4 4 GLY CA C 13 45.157 0.157 . 1 . . . . 329 Gly CA . 25677 1 18 . 1 1 4 4 GLY N N 15 108.622 0.037 . 1 . . . . 329 Gly N . 25677 1 19 . 1 1 5 5 ARG H H 1 8.106 0.007 . 1 . . . . 330 Arg H . 25677 1 20 . 1 1 5 5 ARG HA H 1 4.645 0.042 . 1 . . . . 330 Arg HA . 25677 1 21 . 1 1 5 5 ARG HB3 H 1 1.771 0.026 . 1 . . . . 330 Arg HB3 . 25677 1 22 . 1 1 5 5 ARG HG3 H 1 1.629 0.025 . 1 . . . . 330 Arg HG3 . 25677 1 23 . 1 1 5 5 ARG HD3 H 1 3.135 0.006 . 1 . . . . 330 Arg HD3 . 25677 1 24 . 1 1 5 5 ARG CA C 13 53.697 0.113 . 1 . . . . 330 Arg CA . 25677 1 25 . 1 1 5 5 ARG CB C 13 30.129 0.146 . 1 . . . . 330 Arg CB . 25677 1 26 . 1 1 5 5 ARG CG C 13 26.367 0.108 . 1 . . . . 330 Arg CG . 25677 1 27 . 1 1 5 5 ARG CD C 13 43.180 0.061 . 1 . . . . 330 Arg CD . 25677 1 28 . 1 1 5 5 ARG N N 15 121.553 0.130 . 1 . . . . 330 Arg N . 25677 1 29 . 1 1 6 6 PRO HA H 1 4.397 0.025 . 1 . . . . 331 Pro HA . 25677 1 30 . 1 1 6 6 PRO HB2 H 1 2.241 0.022 . 2 . . . . 331 Pro HB2 . 25677 1 31 . 1 1 6 6 PRO HB3 H 1 1.870 0.013 . 2 . . . . 331 Pro HB3 . 25677 1 32 . 1 1 6 6 PRO HG2 H 1 1.994 0.000 . 2 . . . . 331 Pro HG2 . 25677 1 33 . 1 1 6 6 PRO HG3 H 1 1.976 0.002 . 2 . . . . 331 Pro HG3 . 25677 1 34 . 1 1 6 6 PRO HD2 H 1 3.822 0.011 . 2 . . . . 331 Pro HD2 . 25677 1 35 . 1 1 6 6 PRO HD3 H 1 3.623 0.017 . 2 . . . . 331 Pro HD3 . 25677 1 36 . 1 1 6 6 PRO C C 13 175.137 0.000 . 1 . . . . 331 Pro C . 25677 1 37 . 1 1 6 6 PRO CA C 13 62.996 0.072 . 1 . . . . 331 Pro CA . 25677 1 38 . 1 1 6 6 PRO CB C 13 31.865 0.084 . 1 . . . . 331 Pro CB . 25677 1 39 . 1 1 6 6 PRO CG C 13 27.490 0.006 . 1 . . . . 331 Pro CG . 25677 1 40 . 1 1 6 6 PRO CD C 13 50.222 0.110 . 1 . . . . 331 Pro CD . 25677 1 41 . 1 1 7 7 SER H H 1 8.057 0.004 . 1 . . . . 332 Ser H . 25677 1 42 . 1 1 7 7 SER HA H 1 4.609 0.005 . 1 . . . . 332 Ser HA . 25677 1 43 . 1 1 7 7 SER HB3 H 1 3.575 0.020 . 1 . . . . 332 Ser HB3 . 25677 1 44 . 1 1 7 7 SER C C 13 173.533 0.000 . 1 . . . . 332 Ser C . 25677 1 45 . 1 1 7 7 SER CA C 13 57.226 0.141 . 1 . . . . 332 Ser CA . 25677 1 46 . 1 1 7 7 SER CB C 13 64.714 0.142 . 1 . . . . 332 Ser CB . 25677 1 47 . 1 1 7 7 SER N N 15 114.612 0.011 . 1 . . . . 332 Ser N . 25677 1 48 . 1 1 8 8 LEU H H 1 8.669 0.007 . 1 . . . . 333 Leu H . 25677 1 49 . 1 1 8 8 LEU HA H 1 4.260 0.007 . 1 . . . . 333 Leu HA . 25677 1 50 . 1 1 8 8 LEU HB3 H 1 1.371 0.010 . 1 . . . . 333 Leu HB3 . 25677 1 51 . 1 1 8 8 LEU HG H 1 1.166 0.004 . 1 . . . . 333 Leu HG . 25677 1 52 . 1 1 8 8 LEU HD11 H 1 0.532 0.022 . 1 . . . . 333 Leu HD11 . 25677 1 53 . 1 1 8 8 LEU HD12 H 1 0.532 0.022 . 1 . . . . 333 Leu HD12 . 25677 1 54 . 1 1 8 8 LEU HD13 H 1 0.532 0.022 . 1 . . . . 333 Leu HD13 . 25677 1 55 . 1 1 8 8 LEU HD21 H 1 0.535 0.032 . 1 . . . . 333 Leu HD21 . 25677 1 56 . 1 1 8 8 LEU HD22 H 1 0.535 0.032 . 1 . . . . 333 Leu HD22 . 25677 1 57 . 1 1 8 8 LEU HD23 H 1 0.535 0.032 . 1 . . . . 333 Leu HD23 . 25677 1 58 . 1 1 8 8 LEU C C 13 173.887 0.000 . 1 . . . . 333 Leu C . 25677 1 59 . 1 1 8 8 LEU CA C 13 53.553 0.111 . 1 . . . . 333 Leu CA . 25677 1 60 . 1 1 8 8 LEU CB C 13 43.836 0.134 . 1 . . . . 333 Leu CB . 25677 1 61 . 1 1 8 8 LEU CG C 13 26.555 0.144 . 1 . . . . 333 Leu CG . 25677 1 62 . 1 1 8 8 LEU CD1 C 13 24.771 0.023 . 1 . . . . 333 Leu CD1 . 25677 1 63 . 1 1 8 8 LEU CD2 C 13 25.006 0.125 . 1 . . . . 333 Leu CD2 . 25677 1 64 . 1 1 8 8 LEU N N 15 130.246 0.036 . 1 . . . . 333 Leu N . 25677 1 65 . 1 1 9 9 ILE H H 1 8.346 0.016 . 1 . . . . 334 Ile H . 25677 1 66 . 1 1 9 9 ILE HA H 1 4.365 0.010 . 1 . . . . 334 Ile HA . 25677 1 67 . 1 1 9 9 ILE HB H 1 1.672 0.012 . 1 . . . . 334 Ile HB . 25677 1 68 . 1 1 9 9 ILE HG12 H 1 0.850 0.020 . 2 . . . . 334 Ile HG12 . 25677 1 69 . 1 1 9 9 ILE HG13 H 1 1.382 0.010 . 2 . . . . 334 Ile HG13 . 25677 1 70 . 1 1 9 9 ILE HG21 H 1 0.566 0.016 . 1 . . . . 334 Ile HG21 . 25677 1 71 . 1 1 9 9 ILE HG22 H 1 0.566 0.016 . 1 . . . . 334 Ile HG22 . 25677 1 72 . 1 1 9 9 ILE HG23 H 1 0.566 0.016 . 1 . . . . 334 Ile HG23 . 25677 1 73 . 1 1 9 9 ILE HD11 H 1 0.682 0.011 . 1 . . . . 334 Ile HD11 . 25677 1 74 . 1 1 9 9 ILE HD12 H 1 0.682 0.011 . 1 . . . . 334 Ile HD12 . 25677 1 75 . 1 1 9 9 ILE HD13 H 1 0.682 0.011 . 1 . . . . 334 Ile HD13 . 25677 1 76 . 1 1 9 9 ILE C C 13 176.897 0.000 . 1 . . . . 334 Ile C . 25677 1 77 . 1 1 9 9 ILE CA C 13 60.373 0.201 . 1 . . . . 334 Ile CA . 25677 1 78 . 1 1 9 9 ILE CB C 13 45.010 0.000 . 1 . . . . 334 Ile CB . 25677 1 79 . 1 1 9 9 ILE CG1 C 13 27.666 0.045 . 1 . . . . 334 Ile CG1 . 25677 1 80 . 1 1 9 9 ILE CG2 C 13 17.065 0.075 . 1 . . . . 334 Ile CG2 . 25677 1 81 . 1 1 9 9 ILE CD1 C 13 11.806 0.080 . 1 . . . . 334 Ile CD1 . 25677 1 82 . 1 1 9 9 ILE N N 15 124.219 0.010 . 1 . . . . 334 Ile N . 25677 1 83 . 1 1 10 10 ALA H H 1 9.001 0.007 . 1 . . . . 335 Ala H . 25677 1 84 . 1 1 10 10 ALA HA H 1 4.313 0.022 . 1 . . . . 335 Ala HA . 25677 1 85 . 1 1 10 10 ALA HB1 H 1 1.336 0.012 . 1 . . . . 335 Ala HB1 . 25677 1 86 . 1 1 10 10 ALA HB2 H 1 1.336 0.012 . 1 . . . . 335 Ala HB2 . 25677 1 87 . 1 1 10 10 ALA HB3 H 1 1.336 0.012 . 1 . . . . 335 Ala HB3 . 25677 1 88 . 1 1 10 10 ALA C C 13 174.349 0.000 . 1 . . . . 335 Ala C . 25677 1 89 . 1 1 10 10 ALA CA C 13 50.937 0.027 . 1 . . . . 335 Ala CA . 25677 1 90 . 1 1 10 10 ALA CB C 13 19.028 0.057 . 1 . . . . 335 Ala CB . 25677 1 91 . 1 1 10 10 ALA N N 15 134.173 0.035 . 1 . . . . 335 Ala N . 25677 1 92 . 1 1 11 11 ARG H H 1 7.359 0.006 . 1 . . . . 336 Arg H . 25677 1 93 . 1 1 11 11 ARG HA H 1 5.133 0.028 . 1 . . . . 336 Arg HA . 25677 1 94 . 1 1 11 11 ARG HB2 H 1 1.354 0.015 . 2 . . . . 336 Arg HB2 . 25677 1 95 . 1 1 11 11 ARG HB3 H 1 1.668 0.008 . 2 . . . . 336 Arg HB3 . 25677 1 96 . 1 1 11 11 ARG HG2 H 1 1.270 0.011 . 2 . . . . 336 Arg HG2 . 25677 1 97 . 1 1 11 11 ARG HG3 H 1 1.455 0.014 . 2 . . . . 336 Arg HG3 . 25677 1 98 . 1 1 11 11 ARG HD3 H 1 3.081 0.005 . 1 . . . . 336 Arg HD3 . 25677 1 99 . 1 1 11 11 ARG C C 13 175.437 0.000 . 1 . . . . 336 Arg C . 25677 1 100 . 1 1 11 11 ARG CA C 13 54.339 0.160 . 1 . . . . 336 Arg CA . 25677 1 101 . 1 1 11 11 ARG CB C 13 30.500 0.140 . 1 . . . . 336 Arg CB . 25677 1 102 . 1 1 11 11 ARG CG C 13 27.222 0.097 . 1 . . . . 336 Arg CG . 25677 1 103 . 1 1 11 11 ARG CD C 13 43.702 0.023 . 1 . . . . 336 Arg CD . 25677 1 104 . 1 1 11 11 ARG N N 15 121.862 0.013 . 1 . . . . 336 Arg N . 25677 1 105 . 1 1 12 12 ILE H H 1 9.360 0.006 . 1 . . . . 337 Ile H . 25677 1 106 . 1 1 12 12 ILE HA H 1 4.457 0.007 . 1 . . . . 337 Ile HA . 25677 1 107 . 1 1 12 12 ILE HB H 1 2.321 0.009 . 1 . . . . 337 Ile HB . 25677 1 108 . 1 1 12 12 ILE HG12 H 1 1.663 0.013 . 2 . . . . 337 Ile HG12 . 25677 1 109 . 1 1 12 12 ILE HG13 H 1 1.460 0.024 . 2 . . . . 337 Ile HG13 . 25677 1 110 . 1 1 12 12 ILE HG21 H 1 0.932 0.011 . 1 . . . . 337 Ile HG21 . 25677 1 111 . 1 1 12 12 ILE HG22 H 1 0.932 0.011 . 1 . . . . 337 Ile HG22 . 25677 1 112 . 1 1 12 12 ILE HG23 H 1 0.932 0.011 . 1 . . . . 337 Ile HG23 . 25677 1 113 . 1 1 12 12 ILE HD11 H 1 0.893 0.015 . 1 . . . . 337 Ile HD11 . 25677 1 114 . 1 1 12 12 ILE HD12 H 1 0.893 0.015 . 1 . . . . 337 Ile HD12 . 25677 1 115 . 1 1 12 12 ILE HD13 H 1 0.893 0.015 . 1 . . . . 337 Ile HD13 . 25677 1 116 . 1 1 12 12 ILE CA C 13 58.009 0.000 . 1 . . . . 337 Ile CA . 25677 1 117 . 1 1 12 12 ILE CB C 13 39.793 0.039 . 1 . . . . 337 Ile CB . 25677 1 118 . 1 1 12 12 ILE CG1 C 13 26.883 0.063 . 1 . . . . 337 Ile CG1 . 25677 1 119 . 1 1 12 12 ILE CG2 C 13 17.425 0.000 . 1 . . . . 337 Ile CG2 . 25677 1 120 . 1 1 12 12 ILE CD1 C 13 11.785 0.050 . 1 . . . . 337 Ile CD1 . 25677 1 121 . 1 1 12 12 ILE N N 15 125.405 0.030 . 1 . . . . 337 Ile N . 25677 1 122 . 1 1 13 13 PRO HA H 1 4.371 0.018 . 1 . . . . 338 Pro HA . 25677 1 123 . 1 1 13 13 PRO HB2 H 1 1.915 0.000 . 2 . . . . 338 Pro HB2 . 25677 1 124 . 1 1 13 13 PRO HB3 H 1 2.270 0.002 . 2 . . . . 338 Pro HB3 . 25677 1 125 . 1 1 13 13 PRO HG3 H 1 2.007 0.016 . 1 . . . . 338 Pro HG3 . 25677 1 126 . 1 1 13 13 PRO HD2 H 1 3.835 0.003 . 2 . . . . 338 Pro HD2 . 25677 1 127 . 1 1 13 13 PRO HD3 H 1 3.682 0.000 . 2 . . . . 338 Pro HD3 . 25677 1 128 . 1 1 13 13 PRO C C 13 178.195 0.000 . 1 . . . . 338 Pro C . 25677 1 129 . 1 1 13 13 PRO CA C 13 63.261 0.069 . 1 . . . . 338 Pro CA . 25677 1 130 . 1 1 13 13 PRO CB C 13 31.823 0.115 . 1 . . . . 338 Pro CB . 25677 1 131 . 1 1 13 13 PRO CG C 13 28.153 0.070 . 1 . . . . 338 Pro CG . 25677 1 132 . 1 1 14 14 VAL H H 1 8.573 0.005 . 1 . . . . 339 Val H . 25677 1 133 . 1 1 14 14 VAL HA H 1 3.700 0.010 . 1 . . . . 339 Val HA . 25677 1 134 . 1 1 14 14 VAL HB H 1 1.928 0.005 . 1 . . . . 339 Val HB . 25677 1 135 . 1 1 14 14 VAL HG21 H 1 0.887 0.003 . 1 . . . . 339 Val HG21 . 25677 1 136 . 1 1 14 14 VAL HG22 H 1 0.887 0.003 . 1 . . . . 339 Val HG22 . 25677 1 137 . 1 1 14 14 VAL HG23 H 1 0.887 0.003 . 1 . . . . 339 Val HG23 . 25677 1 138 . 1 1 14 14 VAL C C 13 177.734 0.000 . 1 . . . . 339 Val C . 25677 1 139 . 1 1 14 14 VAL CA C 13 65.676 0.137 . 1 . . . . 339 Val CA . 25677 1 140 . 1 1 14 14 VAL CB C 13 31.555 0.178 . 1 . . . . 339 Val CB . 25677 1 141 . 1 1 14 14 VAL CG2 C 13 21.114 0.141 . 1 . . . . 339 Val CG2 . 25677 1 142 . 1 1 14 14 VAL N N 15 127.019 0.037 . 1 . . . . 339 Val N . 25677 1 143 . 1 1 15 15 ALA H H 1 8.779 0.005 . 1 . . . . 340 Ala H . 25677 1 144 . 1 1 15 15 ALA HA H 1 4.093 0.005 . 1 . . . . 340 Ala HA . 25677 1 145 . 1 1 15 15 ALA HB1 H 1 1.357 0.009 . 1 . . . . 340 Ala HB1 . 25677 1 146 . 1 1 15 15 ALA HB2 H 1 1.357 0.009 . 1 . . . . 340 Ala HB2 . 25677 1 147 . 1 1 15 15 ALA HB3 H 1 1.357 0.009 . 1 . . . . 340 Ala HB3 . 25677 1 148 . 1 1 15 15 ALA C C 13 179.449 0.000 . 1 . . . . 340 Ala C . 25677 1 149 . 1 1 15 15 ALA CA C 13 54.837 0.120 . 1 . . . . 340 Ala CA . 25677 1 150 . 1 1 15 15 ALA CB C 13 18.693 0.128 . 1 . . . . 340 Ala CB . 25677 1 151 . 1 1 15 15 ALA N N 15 121.337 0.043 . 1 . . . . 340 Ala N . 25677 1 152 . 1 1 16 16 ARG H H 1 7.268 0.009 . 1 . . . . 341 Arg H . 25677 1 153 . 1 1 16 16 ARG HA H 1 4.151 0.008 . 1 . . . . 341 Arg HA . 25677 1 154 . 1 1 16 16 ARG HB3 H 1 1.875 0.035 . 1 . . . . 341 Arg HB3 . 25677 1 155 . 1 1 16 16 ARG HG3 H 1 1.686 0.042 . 1 . . . . 341 Arg HG3 . 25677 1 156 . 1 1 16 16 ARG HD2 H 1 3.333 0.007 . 2 . . . . 341 Arg HD2 . 25677 1 157 . 1 1 16 16 ARG HD3 H 1 3.050 0.018 . 2 . . . . 341 Arg HD3 . 25677 1 158 . 1 1 16 16 ARG C C 13 177.898 0.000 . 1 . . . . 341 Arg C . 25677 1 159 . 1 1 16 16 ARG CA C 13 57.911 0.111 . 1 . . . . 341 Arg CA . 25677 1 160 . 1 1 16 16 ARG CB C 13 31.343 0.161 . 1 . . . . 341 Arg CB . 25677 1 161 . 1 1 16 16 ARG CG C 13 26.758 0.000 . 1 . . . . 341 Arg CG . 25677 1 162 . 1 1 16 16 ARG CD C 13 43.735 0.020 . 1 . . . . 341 Arg CD . 25677 1 163 . 1 1 16 16 ARG N N 15 114.002 0.034 . 1 . . . . 341 Arg N . 25677 1 164 . 1 1 17 17 ILE H H 1 7.288 0.004 . 1 . . . . 342 Ile H . 25677 1 165 . 1 1 17 17 ILE HA H 1 3.527 0.028 . 1 . . . . 342 Ile HA . 25677 1 166 . 1 1 17 17 ILE HB H 1 1.888 0.009 . 1 . . . . 342 Ile HB . 25677 1 167 . 1 1 17 17 ILE HG12 H 1 1.650 0.011 . 2 . . . . 342 Ile HG12 . 25677 1 168 . 1 1 17 17 ILE HG13 H 1 0.638 0.016 . 2 . . . . 342 Ile HG13 . 25677 1 169 . 1 1 17 17 ILE HG21 H 1 0.689 0.012 . 1 . . . . 342 Ile HG21 . 25677 1 170 . 1 1 17 17 ILE HG22 H 1 0.689 0.012 . 1 . . . . 342 Ile HG22 . 25677 1 171 . 1 1 17 17 ILE HG23 H 1 0.689 0.012 . 1 . . . . 342 Ile HG23 . 25677 1 172 . 1 1 17 17 ILE HD11 H 1 0.678 0.013 . 1 . . . . 342 Ile HD11 . 25677 1 173 . 1 1 17 17 ILE HD12 H 1 0.678 0.013 . 1 . . . . 342 Ile HD12 . 25677 1 174 . 1 1 17 17 ILE HD13 H 1 0.678 0.013 . 1 . . . . 342 Ile HD13 . 25677 1 175 . 1 1 17 17 ILE CA C 13 64.106 0.134 . 1 . . . . 342 Ile CA . 25677 1 176 . 1 1 17 17 ILE CB C 13 38.448 0.211 . 1 . . . . 342 Ile CB . 25677 1 177 . 1 1 17 17 ILE CG1 C 13 28.622 0.069 . 1 . . . . 342 Ile CG1 . 25677 1 178 . 1 1 17 17 ILE CG2 C 13 17.569 0.032 . 1 . . . . 342 Ile CG2 . 25677 1 179 . 1 1 17 17 ILE CD1 C 13 14.076 0.100 . 1 . . . . 342 Ile CD1 . 25677 1 180 . 1 1 17 17 ILE N N 15 117.961 0.043 . 1 . . . . 342 Ile N . 25677 1 181 . 1 1 18 18 LEU H H 1 7.736 0.003 . 1 . . . . 343 Leu H . 25677 1 182 . 1 1 18 18 LEU HA H 1 4.170 0.016 . 1 . . . . 343 Leu HA . 25677 1 183 . 1 1 18 18 LEU HB2 H 1 1.632 0.004 . 2 . . . . 343 Leu HB2 . 25677 1 184 . 1 1 18 18 LEU HB3 H 1 1.480 0.018 . 2 . . . . 343 Leu HB3 . 25677 1 185 . 1 1 18 18 LEU HG H 1 0.797 0.003 . 1 . . . . 343 Leu HG . 25677 1 186 . 1 1 18 18 LEU HD11 H 1 0.759 0.005 . 1 . . . . 343 Leu HD11 . 25677 1 187 . 1 1 18 18 LEU HD12 H 1 0.759 0.005 . 1 . . . . 343 Leu HD12 . 25677 1 188 . 1 1 18 18 LEU HD13 H 1 0.759 0.005 . 1 . . . . 343 Leu HD13 . 25677 1 189 . 1 1 18 18 LEU HD21 H 1 0.772 0.016 . 1 . . . . 343 Leu HD21 . 25677 1 190 . 1 1 18 18 LEU HD22 H 1 0.772 0.016 . 1 . . . . 343 Leu HD22 . 25677 1 191 . 1 1 18 18 LEU HD23 H 1 0.772 0.016 . 1 . . . . 343 Leu HD23 . 25677 1 192 . 1 1 18 18 LEU C C 13 178.004 0.000 . 1 . . . . 343 Leu C . 25677 1 193 . 1 1 18 18 LEU CA C 13 55.126 0.141 . 1 . . . . 343 Leu CA . 25677 1 194 . 1 1 18 18 LEU CB C 13 42.612 0.081 . 1 . . . . 343 Leu CB . 25677 1 195 . 1 1 18 18 LEU CG C 13 25.119 0.098 . 1 . . . . 343 Leu CG . 25677 1 196 . 1 1 18 18 LEU CD1 C 13 21.419 0.000 . 1 . . . . 343 Leu CD1 . 25677 1 197 . 1 1 18 18 LEU CD2 C 13 22.132 0.111 . 1 . . . . 343 Leu CD2 . 25677 1 198 . 1 1 18 18 LEU N N 15 116.253 0.013 . 1 . . . . 343 Leu N . 25677 1 199 . 1 1 19 19 GLY H H 1 7.668 0.005 . 1 . . . . 344 Gly H . 25677 1 200 . 1 1 19 19 GLY C C 13 177.998 0.000 . 1 . . . . 344 Gly C . 25677 1 201 . 1 1 19 19 GLY CA C 13 45.212 0.022 . 1 . . . . 344 Gly CA . 25677 1 202 . 1 1 19 19 GLY N N 15 107.270 0.040 . 1 . . . . 344 Gly N . 25677 1 203 . 1 1 20 20 ASP H H 1 7.887 0.007 . 1 . . . . 345 Asp H . 25677 1 204 . 1 1 20 20 ASP CA C 13 53.435 0.000 . 1 . . . . 345 Asp CA . 25677 1 205 . 1 1 20 20 ASP CB C 13 42.132 0.000 . 1 . . . . 345 Asp CB . 25677 1 206 . 1 1 20 20 ASP N N 15 119.933 0.011 . 1 . . . . 345 Asp N . 25677 1 207 . 1 1 21 21 PRO HA H 1 4.393 0.008 . 1 . . . . 346 Pro HA . 25677 1 208 . 1 1 21 21 PRO HB2 H 1 1.902 0.016 . 2 . . . . 346 Pro HB2 . 25677 1 209 . 1 1 21 21 PRO HB3 H 1 2.271 0.005 . 2 . . . . 346 Pro HB3 . 25677 1 210 . 1 1 21 21 PRO HG2 H 1 1.796 0.000 . 2 . . . . 346 Pro HG2 . 25677 1 211 . 1 1 21 21 PRO HG3 H 1 2.005 0.005 . 2 . . . . 346 Pro HG3 . 25677 1 212 . 1 1 21 21 PRO HD2 H 1 3.683 0.007 . 2 . . . . 346 Pro HD2 . 25677 1 213 . 1 1 21 21 PRO HD3 H 1 3.842 0.009 . 2 . . . . 346 Pro HD3 . 25677 1 214 . 1 1 21 21 PRO C C 13 176.963 0.000 . 1 . . . . 346 Pro C . 25677 1 215 . 1 1 21 21 PRO CA C 13 63.499 0.065 . 1 . . . . 346 Pro CA . 25677 1 216 . 1 1 21 21 PRO CB C 13 32.156 0.022 . 1 . . . . 346 Pro CB . 25677 1 217 . 1 1 21 21 PRO CG C 13 27.530 0.000 . 1 . . . . 346 Pro CG . 25677 1 218 . 1 1 21 21 PRO CD C 13 50.529 0.000 . 1 . . . . 346 Pro CD . 25677 1 219 . 1 1 22 22 GLU H H 1 8.488 0.005 . 1 . . . . 347 Glu H . 25677 1 220 . 1 1 22 22 GLU HA H 1 4.268 0.003 . 1 . . . . 347 Glu HA . 25677 1 221 . 1 1 22 22 GLU HB2 H 1 1.898 0.019 . 2 . . . . 347 Glu HB2 . 25677 1 222 . 1 1 22 22 GLU HB3 H 1 2.071 0.021 . 2 . . . . 347 Glu HB3 . 25677 1 223 . 1 1 22 22 GLU HG3 H 1 2.221 0.015 . 1 . . . . 347 Glu HG3 . 25677 1 224 . 1 1 22 22 GLU C C 13 176.311 0.000 . 1 . . . . 347 Glu C . 25677 1 225 . 1 1 22 22 GLU CA C 13 56.168 0.078 . 1 . . . . 347 Glu CA . 25677 1 226 . 1 1 22 22 GLU CB C 13 30.534 0.217 . 1 . . . . 347 Glu CB . 25677 1 227 . 1 1 22 22 GLU CG C 13 36.478 0.131 . 1 . . . . 347 Glu CG . 25677 1 228 . 1 1 22 22 GLU N N 15 120.788 0.000 . 1 . . . . 347 Glu N . 25677 1 229 . 1 1 23 23 GLU H H 1 8.278 0.010 . 1 . . . . 348 Glu H . 25677 1 230 . 1 1 23 23 GLU HA H 1 4.282 0.019 . 1 . . . . 348 Glu HA . 25677 1 231 . 1 1 23 23 GLU HB2 H 1 1.914 0.012 . 2 . . . . 348 Glu HB2 . 25677 1 232 . 1 1 23 23 GLU HB3 H 1 2.061 0.005 . 2 . . . . 348 Glu HB3 . 25677 1 233 . 1 1 23 23 GLU HG3 H 1 2.231 0.004 . 1 . . . . 348 Glu HG3 . 25677 1 234 . 1 1 23 23 GLU C C 13 175.491 0.000 . 1 . . . . 348 Glu C . 25677 1 235 . 1 1 23 23 GLU CA C 13 56.437 0.061 . 1 . . . . 348 Glu CA . 25677 1 236 . 1 1 23 23 GLU CB C 13 30.746 0.063 . 1 . . . . 348 Glu CB . 25677 1 237 . 1 1 23 23 GLU CG C 13 36.377 0.146 . 1 . . . . 348 Glu CG . 25677 1 238 . 1 1 23 23 GLU N N 15 121.942 0.037 . 1 . . . . 348 Glu N . 25677 1 239 . 1 1 24 24 GLU H H 1 8.016 0.005 . 1 . . . . 349 Glu H . 25677 1 240 . 1 1 24 24 GLU HA H 1 4.082 0.006 . 1 . . . . 349 Glu HA . 25677 1 241 . 1 1 24 24 GLU HB2 H 1 1.860 0.012 . 2 . . . . 349 Glu HB2 . 25677 1 242 . 1 1 24 24 GLU HB3 H 1 2.000 0.006 . 2 . . . . 349 Glu HB3 . 25677 1 243 . 1 1 24 24 GLU HG3 H 1 2.171 0.004 . 1 . . . . 349 Glu HG3 . 25677 1 244 . 1 1 24 24 GLU CA C 13 57.848 0.139 . 1 . . . . 349 Glu CA . 25677 1 245 . 1 1 24 24 GLU CB C 13 30.947 0.124 . 1 . . . . 349 Glu CB . 25677 1 246 . 1 1 24 24 GLU CG C 13 36.413 0.007 . 1 . . . . 349 Glu CG . 25677 1 247 . 1 1 24 24 GLU N N 15 127.354 0.011 . 1 . . . . 349 Glu N . 25677 1 248 . 2 2 2 2 ASP C C 13 176.147 0.000 . 1 . . . B 500 ASP C . 25677 1 249 . 2 2 2 2 ASP CA C 13 54.013 0.000 . 1 . . . B 500 ASP CA . 25677 1 250 . 2 2 2 2 ASP CB C 13 41.922 0.000 . 1 . . . B 500 ASP CB . 25677 1 251 . 2 2 3 3 LYS H H 1 8.664 0.005 . 1 . . . B 501 LYS H . 25677 1 252 . 2 2 3 3 LYS HA H 1 3.946 0.016 . 1 . . . B 501 LYS HA . 25677 1 253 . 2 2 3 3 LYS HB2 H 1 1.827 0.010 . 1 . . . B 501 LYS HB2 . 25677 1 254 . 2 2 3 3 LYS HG2 H 1 1.453 0.008 . 1 . . . B 501 LYS HG2 . 25677 1 255 . 2 2 3 3 LYS HE2 H 1 3.005 0.012 . 1 . . . B 501 LYS HE2 . 25677 1 256 . 2 2 3 3 LYS C C 13 177.237 0.000 . 1 . . . B 501 LYS C . 25677 1 257 . 2 2 3 3 LYS CA C 13 59.324 0.025 . 1 . . . B 501 LYS CA . 25677 1 258 . 2 2 3 3 LYS CB C 13 32.727 0.000 . 1 . . . B 501 LYS CB . 25677 1 259 . 2 2 3 3 LYS CG C 13 24.721 0.155 . 1 . . . B 501 LYS CG . 25677 1 260 . 2 2 3 3 LYS CD C 13 28.875 0.042 . 1 . . . B 501 LYS CD . 25677 1 261 . 2 2 3 3 LYS CE C 13 42.480 0.114 . 1 . . . B 501 LYS CE . 25677 1 262 . 2 2 3 3 LYS N N 15 125.340 0.012 . 1 . . . B 501 LYS N . 25677 1 263 . 2 2 4 4 ALA H H 1 8.331 0.008 . 1 . . . B 502 ALA H . 25677 1 264 . 2 2 4 4 ALA HA H 1 4.216 0.016 . 1 . . . B 502 ALA HA . 25677 1 265 . 2 2 4 4 ALA HB1 H 1 1.477 0.011 . 1 . . . B 502 ALA HB1 . 25677 1 266 . 2 2 4 4 ALA HB2 H 1 1.477 0.011 . 1 . . . B 502 ALA HB2 . 25677 1 267 . 2 2 4 4 ALA HB3 H 1 1.477 0.011 . 1 . . . B 502 ALA HB3 . 25677 1 268 . 2 2 4 4 ALA C C 13 180.430 0.000 . 1 . . . B 502 ALA C . 25677 1 269 . 2 2 4 4 ALA CA C 13 54.712 0.117 . 1 . . . B 502 ALA CA . 25677 1 270 . 2 2 4 4 ALA CB C 13 17.959 0.158 . 1 . . . B 502 ALA CB . 25677 1 271 . 2 2 4 4 ALA N N 15 120.195 0.061 . 1 . . . B 502 ALA N . 25677 1 272 . 2 2 5 5 TYR H H 1 7.746 0.005 . 1 . . . B 503 TYR H . 25677 1 273 . 2 2 5 5 TYR HA H 1 4.531 0.011 . 1 . . . B 503 TYR HA . 25677 1 274 . 2 2 5 5 TYR HB2 H 1 2.919 0.011 . 2 . . . B 503 TYR HB2 . 25677 1 275 . 2 2 5 5 TYR HB3 H 1 3.247 0.009 . 2 . . . B 503 TYR HB3 . 25677 1 276 . 2 2 5 5 TYR HD1 H 1 7.166 0.001 . 3 . . . B 503 TYR HD1 . 25677 1 277 . 2 2 5 5 TYR HD2 H 1 7.165 0.000 . 3 . . . B 503 TYR HD2 . 25677 1 278 . 2 2 5 5 TYR HE1 H 1 6.753 0.000 . 3 . . . B 503 TYR HE1 . 25677 1 279 . 2 2 5 5 TYR HE2 H 1 6.753 0.000 . 3 . . . B 503 TYR HE2 . 25677 1 280 . 2 2 5 5 TYR C C 13 177.337 0.000 . 1 . . . B 503 TYR C . 25677 1 281 . 2 2 5 5 TYR CA C 13 60.113 0.137 . 1 . . . B 503 TYR CA . 25677 1 282 . 2 2 5 5 TYR CB C 13 38.808 0.000 . 1 . . . B 503 TYR CB . 25677 1 283 . 2 2 5 5 TYR CD1 C 13 132.669 0.000 . 3 . . . B 503 TYR CD1 . 25677 1 284 . 2 2 5 5 TYR CD2 C 13 132.753 0.018 . 3 . . . B 503 TYR CD2 . 25677 1 285 . 2 2 5 5 TYR CE1 C 13 117.732 0.068 . 3 . . . B 503 TYR CE1 . 25677 1 286 . 2 2 5 5 TYR CE2 C 13 117.705 0.000 . 3 . . . B 503 TYR CE2 . 25677 1 287 . 2 2 5 5 TYR N N 15 120.024 0.040 . 1 . . . B 503 TYR N . 25677 1 288 . 2 2 6 6 LEU H H 1 8.140 0.010 . 1 . . . B 504 LEU H . 25677 1 289 . 2 2 6 6 LEU HA H 1 3.808 0.008 . 1 . . . B 504 LEU HA . 25677 1 290 . 2 2 6 6 LEU HG H 1 1.601 0.009 . 1 . . . B 504 LEU HG . 25677 1 291 . 2 2 6 6 LEU C C 13 178.735 0.000 . 1 . . . B 504 LEU C . 25677 1 292 . 2 2 6 6 LEU CA C 13 58.204 0.118 . 1 . . . B 504 LEU CA . 25677 1 293 . 2 2 6 6 LEU CB C 13 40.668 0.000 . 1 . . . B 504 LEU CB . 25677 1 294 . 2 2 6 6 LEU CG C 13 27.026 0.000 . 1 . . . B 504 LEU CG . 25677 1 295 . 2 2 6 6 LEU N N 15 120.267 0.013 . 1 . . . B 504 LEU N . 25677 1 296 . 2 2 7 7 ASP H H 1 8.414 0.004 . 1 . . . B 505 ASP H . 25677 1 297 . 2 2 7 7 ASP HA H 1 4.292 0.009 . 1 . . . B 505 ASP HA . 25677 1 298 . 2 2 7 7 ASP HB2 H 1 2.813 0.013 . 2 . . . B 505 ASP HB2 . 25677 1 299 . 2 2 7 7 ASP HB3 H 1 2.552 0.010 . 2 . . . B 505 ASP HB3 . 25677 1 300 . 2 2 7 7 ASP C C 13 179.961 0.000 . 1 . . . B 505 ASP C . 25677 1 301 . 2 2 7 7 ASP CA C 13 57.484 0.137 . 1 . . . B 505 ASP CA . 25677 1 302 . 2 2 7 7 ASP CB C 13 39.528 0.144 . 1 . . . B 505 ASP CB . 25677 1 303 . 2 2 7 7 ASP N N 15 117.861 0.024 . 1 . . . B 505 ASP N . 25677 1 304 . 2 2 8 8 GLU H H 1 7.648 0.006 . 1 . . . B 506 GLU H . 25677 1 305 . 2 2 8 8 GLU HA H 1 4.028 0.010 . 1 . . . B 506 GLU HA . 25677 1 306 . 2 2 8 8 GLU C C 13 180.044 0.000 . 1 . . . B 506 GLU C . 25677 1 307 . 2 2 8 8 GLU CA C 13 59.881 0.131 . 1 . . . B 506 GLU CA . 25677 1 308 . 2 2 8 8 GLU CB C 13 29.268 0.163 . 1 . . . B 506 GLU CB . 25677 1 309 . 2 2 8 8 GLU CG C 13 36.620 0.086 . 1 . . . B 506 GLU CG . 25677 1 310 . 2 2 8 8 GLU N N 15 121.478 0.012 . 1 . . . B 506 GLU N . 25677 1 311 . 2 2 9 9 LEU H H 1 8.112 0.006 . 1 . . . B 507 LEU H . 25677 1 312 . 2 2 9 9 LEU HA H 1 3.905 0.001 . 1 . . . B 507 LEU HA . 25677 1 313 . 2 2 9 9 LEU HB2 H 1 1.977 0.002 . 2 . . . B 507 LEU HB2 . 25677 1 314 . 2 2 9 9 LEU HB3 H 1 1.112 0.007 . 2 . . . B 507 LEU HB3 . 25677 1 315 . 2 2 9 9 LEU HG H 1 0.610 0.003 . 1 . . . B 507 LEU HG . 25677 1 316 . 2 2 9 9 LEU HD21 H 1 0.590 0.007 . 1 . . . B 507 LEU HD21 . 25677 1 317 . 2 2 9 9 LEU HD22 H 1 0.590 0.007 . 1 . . . B 507 LEU HD22 . 25677 1 318 . 2 2 9 9 LEU HD23 H 1 0.590 0.007 . 1 . . . B 507 LEU HD23 . 25677 1 319 . 2 2 9 9 LEU C C 13 178.758 0.000 . 1 . . . B 507 LEU C . 25677 1 320 . 2 2 9 9 LEU CA C 13 57.634 0.173 . 1 . . . B 507 LEU CA . 25677 1 321 . 2 2 9 9 LEU CB C 13 41.369 0.217 . 1 . . . B 507 LEU CB . 25677 1 322 . 2 2 9 9 LEU CG C 13 26.814 0.034 . 1 . . . B 507 LEU CG . 25677 1 323 . 2 2 9 9 LEU CD1 C 13 21.862 0.000 . 1 . . . B 507 LEU CD1 . 25677 1 324 . 2 2 9 9 LEU CD2 C 13 22.449 0.198 . 1 . . . B 507 LEU CD2 . 25677 1 325 . 2 2 9 9 LEU N N 15 121.173 0.017 . 1 . . . B 507 LEU N . 25677 1 326 . 2 2 10 10 VAL H H 1 8.636 0.004 . 1 . . . B 508 VAL H . 25677 1 327 . 2 2 10 10 VAL HA H 1 3.491 0.018 . 1 . . . B 508 VAL HA . 25677 1 328 . 2 2 10 10 VAL HB H 1 2.180 0.009 . 1 . . . B 508 VAL HB . 25677 1 329 . 2 2 10 10 VAL HG11 H 1 0.922 0.007 . 1 . . . B 508 VAL HG11 . 25677 1 330 . 2 2 10 10 VAL HG12 H 1 0.922 0.007 . 1 . . . B 508 VAL HG12 . 25677 1 331 . 2 2 10 10 VAL HG13 H 1 0.922 0.007 . 1 . . . B 508 VAL HG13 . 25677 1 332 . 2 2 10 10 VAL HG21 H 1 1.015 0.013 . 1 . . . B 508 VAL HG21 . 25677 1 333 . 2 2 10 10 VAL HG22 H 1 1.015 0.013 . 1 . . . B 508 VAL HG22 . 25677 1 334 . 2 2 10 10 VAL HG23 H 1 1.015 0.013 . 1 . . . B 508 VAL HG23 . 25677 1 335 . 2 2 10 10 VAL C C 13 179.048 0.000 . 1 . . . B 508 VAL C . 25677 1 336 . 2 2 10 10 VAL CA C 13 67.062 0.082 . 1 . . . B 508 VAL CA . 25677 1 337 . 2 2 10 10 VAL CB C 13 31.809 0.137 . 1 . . . B 508 VAL CB . 25677 1 338 . 2 2 10 10 VAL CG1 C 13 20.747 0.166 . 1 . . . B 508 VAL CG1 . 25677 1 339 . 2 2 10 10 VAL CG2 C 13 23.206 0.141 . 1 . . . B 508 VAL CG2 . 25677 1 340 . 2 2 10 10 VAL N N 15 121.588 0.027 . 1 . . . B 508 VAL N . 25677 1 341 . 2 2 11 11 GLU H H 1 7.475 0.007 . 1 . . . B 509 GLU H . 25677 1 342 . 2 2 11 11 GLU HA H 1 4.333 0.012 . 1 . . . B 509 GLU HA . 25677 1 343 . 2 2 11 11 GLU HB2 H 1 1.985 0.005 . 2 . . . B 509 GLU HB2 . 25677 1 344 . 2 2 11 11 GLU HB3 H 1 2.085 0.008 . 2 . . . B 509 GLU HB3 . 25677 1 345 . 2 2 11 11 GLU HG2 H 1 2.241 0.008 . 2 . . . B 509 GLU HG2 . 25677 1 346 . 2 2 11 11 GLU HG3 H 1 2.381 0.002 . 2 . . . B 509 GLU HG3 . 25677 1 347 . 2 2 11 11 GLU C C 13 178.116 0.000 . 1 . . . B 509 GLU C . 25677 1 348 . 2 2 11 11 GLU CA C 13 58.520 0.066 . 1 . . . B 509 GLU CA . 25677 1 349 . 2 2 11 11 GLU CB C 13 28.784 0.178 . 1 . . . B 509 GLU CB . 25677 1 350 . 2 2 11 11 GLU CG C 13 35.141 0.020 . 1 . . . B 509 GLU CG . 25677 1 351 . 2 2 11 11 GLU N N 15 120.566 0.018 . 1 . . . B 509 GLU N . 25677 1 352 . 2 2 12 12 LEU H H 1 8.043 0.009 . 1 . . . B 510 LEU H . 25677 1 353 . 2 2 12 12 LEU HA H 1 3.932 0.009 . 1 . . . B 510 LEU HA . 25677 1 354 . 2 2 12 12 LEU HG H 1 0.987 0.014 . 1 . . . B 510 LEU HG . 25677 1 355 . 2 2 12 12 LEU C C 13 178.062 0.000 . 1 . . . B 510 LEU C . 25677 1 356 . 2 2 12 12 LEU CA C 13 58.046 0.070 . 1 . . . B 510 LEU CA . 25677 1 357 . 2 2 12 12 LEU CB C 13 41.889 0.115 . 1 . . . B 510 LEU CB . 25677 1 358 . 2 2 12 12 LEU CG C 13 26.902 0.050 . 1 . . . B 510 LEU CG . 25677 1 359 . 2 2 12 12 LEU CD2 C 13 24.424 0.098 . 1 . . . B 510 LEU CD2 . 25677 1 360 . 2 2 12 12 LEU N N 15 121.580 0.016 . 1 . . . B 510 LEU N . 25677 1 361 . 2 2 13 13 HIS H H 1 8.955 0.006 . 1 . . . B 511 HIS H . 25677 1 362 . 2 2 13 13 HIS HA H 1 3.708 0.014 . 1 . . . B 511 HIS HA . 25677 1 363 . 2 2 13 13 HIS HB2 H 1 3.014 0.006 . 2 . . . B 511 HIS HB2 . 25677 1 364 . 2 2 13 13 HIS HB3 H 1 3.315 0.015 . 2 . . . B 511 HIS HB3 . 25677 1 365 . 2 2 13 13 HIS HD2 H 1 6.332 0.002 . 1 . . . B 511 HIS HD2 . 25677 1 366 . 2 2 13 13 HIS HE1 H 1 7.667 0.001 . 1 . . . B 511 HIS HE1 . 25677 1 367 . 2 2 13 13 HIS C C 13 176.310 0.000 . 1 . . . B 511 HIS C . 25677 1 368 . 2 2 13 13 HIS CA C 13 62.210 0.104 . 1 . . . B 511 HIS CA . 25677 1 369 . 2 2 13 13 HIS CB C 13 31.278 0.118 . 1 . . . B 511 HIS CB . 25677 1 370 . 2 2 13 13 HIS CD2 C 13 115.350 0.071 . 1 . . . B 511 HIS CD2 . 25677 1 371 . 2 2 13 13 HIS CE1 C 13 138.271 0.011 . 1 . . . B 511 HIS CE1 . 25677 1 372 . 2 2 13 13 HIS N N 15 119.727 0.036 . 1 . . . B 511 HIS N . 25677 1 373 . 2 2 14 14 ARG H H 1 7.920 0.004 . 1 . . . B 512 ARG H . 25677 1 374 . 2 2 14 14 ARG HA H 1 3.891 0.005 . 1 . . . B 512 ARG HA . 25677 1 375 . 2 2 14 14 ARG HB2 H 1 2.025 0.012 . 1 . . . B 512 ARG HB2 . 25677 1 376 . 2 2 14 14 ARG HG2 H 1 1.531 0.007 . 1 . . . B 512 ARG HG2 . 25677 1 377 . 2 2 14 14 ARG HD2 H 1 3.147 0.007 . 1 . . . B 512 ARG HD2 . 25677 1 378 . 2 2 14 14 ARG C C 13 180.001 0.000 . 1 . . . B 512 ARG C . 25677 1 379 . 2 2 14 14 ARG CA C 13 59.557 0.037 . 1 . . . B 512 ARG CA . 25677 1 380 . 2 2 14 14 ARG CB C 13 30.027 0.048 . 1 . . . B 512 ARG CB . 25677 1 381 . 2 2 14 14 ARG CG C 13 27.123 0.000 . 1 . . . B 512 ARG CG . 25677 1 382 . 2 2 14 14 ARG CD C 13 43.413 0.000 . 1 . . . B 512 ARG CD . 25677 1 383 . 2 2 14 14 ARG N N 15 118.217 0.025 . 1 . . . B 512 ARG N . 25677 1 384 . 2 2 15 15 ARG H H 1 8.065 0.004 . 1 . . . B 513 ARG H . 25677 1 385 . 2 2 15 15 ARG HA H 1 3.956 0.010 . 1 . . . B 513 ARG HA . 25677 1 386 . 2 2 15 15 ARG HB2 H 1 1.909 0.000 . 1 . . . B 513 ARG HB2 . 25677 1 387 . 2 2 15 15 ARG HG2 H 1 1.668 0.007 . 2 . . . B 513 ARG HG2 . 25677 1 388 . 2 2 15 15 ARG HG3 H 1 1.975 0.000 . 2 . . . B 513 ARG HG3 . 25677 1 389 . 2 2 15 15 ARG HD2 H 1 3.039 0.000 . 1 . . . B 513 ARG HD2 . 25677 1 390 . 2 2 15 15 ARG C C 13 179.859 0.000 . 1 . . . B 513 ARG C . 25677 1 391 . 2 2 15 15 ARG CA C 13 58.854 0.028 . 1 . . . B 513 ARG CA . 25677 1 392 . 2 2 15 15 ARG CB C 13 30.488 0.074 . 1 . . . B 513 ARG CB . 25677 1 393 . 2 2 15 15 ARG CG C 13 27.594 0.012 . 1 . . . B 513 ARG CG . 25677 1 394 . 2 2 15 15 ARG CD C 13 43.430 0.000 . 1 . . . B 513 ARG CD . 25677 1 395 . 2 2 15 15 ARG N N 15 118.281 0.016 . 1 . . . B 513 ARG N . 25677 1 396 . 2 2 16 16 LEU H H 1 8.834 0.004 . 1 . . . B 514 LEU H . 25677 1 397 . 2 2 16 16 LEU HA H 1 3.929 0.007 . 1 . . . B 514 LEU HA . 25677 1 398 . 2 2 16 16 LEU HB2 H 1 1.280 0.009 . 2 . . . B 514 LEU HB2 . 25677 1 399 . 2 2 16 16 LEU HB3 H 1 1.936 0.005 . 2 . . . B 514 LEU HB3 . 25677 1 400 . 2 2 16 16 LEU C C 13 178.388 0.000 . 1 . . . B 514 LEU C . 25677 1 401 . 2 2 16 16 LEU CA C 13 57.947 0.003 . 1 . . . B 514 LEU CA . 25677 1 402 . 2 2 16 16 LEU CB C 13 42.081 0.035 . 1 . . . B 514 LEU CB . 25677 1 403 . 2 2 16 16 LEU CG C 13 26.943 0.000 . 1 . . . B 514 LEU CG . 25677 1 404 . 2 2 16 16 LEU CD2 C 13 24.790 0.000 . 1 . . . B 514 LEU CD2 . 25677 1 405 . 2 2 16 16 LEU N N 15 120.237 0.019 . 1 . . . B 514 LEU N . 25677 1 406 . 2 2 17 17 MET H H 1 7.756 0.004 . 1 . . . B 515 MET H . 25677 1 407 . 2 2 17 17 MET HA H 1 4.415 0.024 . 1 . . . B 515 MET HA . 25677 1 408 . 2 2 17 17 MET C C 13 177.957 0.000 . 1 . . . B 515 MET C . 25677 1 409 . 2 2 17 17 MET CA C 13 55.730 0.019 . 1 . . . B 515 MET CA . 25677 1 410 . 2 2 17 17 MET CB C 13 31.158 0.148 . 1 . . . B 515 MET CB . 25677 1 411 . 2 2 17 17 MET N N 15 113.481 0.012 . 1 . . . B 515 MET N . 25677 1 412 . 2 2 18 18 THR H H 1 7.396 0.007 . 1 . . . B 516 THR H . 25677 1 413 . 2 2 18 18 THR HA H 1 4.419 0.022 . 1 . . . B 516 THR HA . 25677 1 414 . 2 2 18 18 THR HB H 1 4.264 0.008 . 1 . . . B 516 THR HB . 25677 1 415 . 2 2 18 18 THR HG21 H 1 1.148 0.000 . 1 . . . B 516 THR HG21 . 25677 1 416 . 2 2 18 18 THR HG22 H 1 1.148 0.000 . 1 . . . B 516 THR HG22 . 25677 1 417 . 2 2 18 18 THR HG23 H 1 1.148 0.000 . 1 . . . B 516 THR HG23 . 25677 1 418 . 2 2 18 18 THR C C 13 174.405 0.000 . 1 . . . B 516 THR C . 25677 1 419 . 2 2 18 18 THR CA C 13 61.321 0.055 . 1 . . . B 516 THR CA . 25677 1 420 . 2 2 18 18 THR CB C 13 70.138 0.052 . 1 . . . B 516 THR CB . 25677 1 421 . 2 2 18 18 THR CG2 C 13 21.670 0.000 . 1 . . . B 516 THR CG2 . 25677 1 422 . 2 2 18 18 THR N N 15 108.099 0.020 . 1 . . . B 516 THR N . 25677 1 423 . 2 2 19 19 LEU H H 1 7.054 0.006 . 1 . . . B 517 LEU H . 25677 1 424 . 2 2 19 19 LEU HA H 1 4.218 0.018 . 1 . . . B 517 LEU HA . 25677 1 425 . 2 2 19 19 LEU HB2 H 1 1.786 0.002 . 2 . . . B 517 LEU HB2 . 25677 1 426 . 2 2 19 19 LEU HB3 H 1 1.750 0.008 . 2 . . . B 517 LEU HB3 . 25677 1 427 . 2 2 19 19 LEU HG H 1 1.588 0.002 . 1 . . . B 517 LEU HG . 25677 1 428 . 2 2 19 19 LEU C C 13 177.208 0.000 . 1 . . . B 517 LEU C . 25677 1 429 . 2 2 19 19 LEU CA C 13 56.142 0.086 . 1 . . . B 517 LEU CA . 25677 1 430 . 2 2 19 19 LEU CB C 13 42.741 0.000 . 1 . . . B 517 LEU CB . 25677 1 431 . 2 2 19 19 LEU CG C 13 26.201 0.000 . 1 . . . B 517 LEU CG . 25677 1 432 . 2 2 19 19 LEU N N 15 124.431 0.000 . 1 . . . B 517 LEU N . 25677 1 433 . 2 2 20 20 ARG H H 1 9.061 0.006 . 1 . . . B 518 ARG H . 25677 1 434 . 2 2 20 20 ARG HA H 1 4.456 0.006 . 1 . . . B 518 ARG HA . 25677 1 435 . 2 2 20 20 ARG HB2 H 1 2.024 0.009 . 2 . . . B 518 ARG HB2 . 25677 1 436 . 2 2 20 20 ARG HB3 H 1 1.673 0.010 . 2 . . . B 518 ARG HB3 . 25677 1 437 . 2 2 20 20 ARG HG2 H 1 1.537 0.023 . 1 . . . B 518 ARG HG2 . 25677 1 438 . 2 2 20 20 ARG HD2 H 1 3.137 0.004 . 2 . . . B 518 ARG HD2 . 25677 1 439 . 2 2 20 20 ARG HD3 H 1 3.149 0.002 . 2 . . . B 518 ARG HD3 . 25677 1 440 . 2 2 20 20 ARG C C 13 175.601 0.000 . 1 . . . B 518 ARG C . 25677 1 441 . 2 2 20 20 ARG CA C 13 54.933 0.164 . 1 . . . B 518 ARG CA . 25677 1 442 . 2 2 20 20 ARG CB C 13 31.891 0.164 . 1 . . . B 518 ARG CB . 25677 1 443 . 2 2 20 20 ARG CG C 13 27.255 0.141 . 1 . . . B 518 ARG CG . 25677 1 444 . 2 2 20 20 ARG CD C 13 43.011 0.005 . 1 . . . B 518 ARG CD . 25677 1 445 . 2 2 20 20 ARG N N 15 123.128 0.019 . 1 . . . B 518 ARG N . 25677 1 446 . 2 2 21 21 GLU H H 1 6.960 0.007 . 1 . . . B 519 GLU H . 25677 1 447 . 2 2 21 21 GLU HA H 1 4.333 0.021 . 1 . . . B 519 GLU HA . 25677 1 448 . 2 2 21 21 GLU HB2 H 1 2.059 0.022 . 1 . . . B 519 GLU HB2 . 25677 1 449 . 2 2 21 21 GLU HG2 H 1 2.387 0.015 . 1 . . . B 519 GLU HG2 . 25677 1 450 . 2 2 21 21 GLU C C 13 176.715 0.000 . 1 . . . B 519 GLU C . 25677 1 451 . 2 2 21 21 GLU CA C 13 56.989 0.198 . 1 . . . B 519 GLU CA . 25677 1 452 . 2 2 21 21 GLU CB C 13 29.809 0.105 . 1 . . . B 519 GLU CB . 25677 1 453 . 2 2 21 21 GLU CG C 13 36.603 0.155 . 1 . . . B 519 GLU CG . 25677 1 454 . 2 2 21 21 GLU N N 15 120.797 0.081 . 1 . . . B 519 GLU N . 25677 1 455 . 2 2 22 22 ARG H H 1 8.905 0.005 . 1 . . . B 520 ARG H . 25677 1 456 . 2 2 22 22 ARG HA H 1 3.813 0.014 . 1 . . . B 520 ARG HA . 25677 1 457 . 2 2 22 22 ARG HB2 H 1 1.957 0.013 . 2 . . . B 520 ARG HB2 . 25677 1 458 . 2 2 22 22 ARG HB3 H 1 1.875 0.041 . 2 . . . B 520 ARG HB3 . 25677 1 459 . 2 2 22 22 ARG HG2 H 1 1.717 0.000 . 2 . . . B 520 ARG HG2 . 25677 1 460 . 2 2 22 22 ARG HG3 H 1 1.568 0.016 . 2 . . . B 520 ARG HG3 . 25677 1 461 . 2 2 22 22 ARG HD2 H 1 3.061 0.013 . 1 . . . B 520 ARG HD2 . 25677 1 462 . 2 2 22 22 ARG C C 13 177.626 0.000 . 1 . . . B 520 ARG C . 25677 1 463 . 2 2 22 22 ARG CA C 13 60.260 0.149 . 1 . . . B 520 ARG CA . 25677 1 464 . 2 2 22 22 ARG CB C 13 30.202 0.086 . 1 . . . B 520 ARG CB . 25677 1 465 . 2 2 22 22 ARG CG C 13 27.050 0.005 . 1 . . . B 520 ARG CG . 25677 1 466 . 2 2 22 22 ARG CD C 13 43.717 0.015 . 1 . . . B 520 ARG CD . 25677 1 467 . 2 2 22 22 ARG N N 15 129.094 0.044 . 1 . . . B 520 ARG N . 25677 1 468 . 2 2 23 23 HIS H H 1 8.946 0.008 . 1 . . . B 521 HIS H . 25677 1 469 . 2 2 23 23 HIS HA H 1 4.352 0.006 . 1 . . . B 521 HIS HA . 25677 1 470 . 2 2 23 23 HIS HB2 H 1 3.175 0.076 . 2 . . . B 521 HIS HB2 . 25677 1 471 . 2 2 23 23 HIS HB3 H 1 3.169 0.029 . 2 . . . B 521 HIS HB3 . 25677 1 472 . 2 2 23 23 HIS HD2 H 1 7.061 0.006 . 1 . . . B 521 HIS HD2 . 25677 1 473 . 2 2 23 23 HIS HE1 H 1 8.022 0.013 . 1 . . . B 521 HIS HE1 . 25677 1 474 . 2 2 23 23 HIS C C 13 177.877 0.000 . 1 . . . B 521 HIS C . 25677 1 475 . 2 2 23 23 HIS CA C 13 59.390 0.059 . 1 . . . B 521 HIS CA . 25677 1 476 . 2 2 23 23 HIS CB C 13 28.864 0.136 . 1 . . . B 521 HIS CB . 25677 1 477 . 2 2 23 23 HIS CD2 C 13 119.383 0.057 . 1 . . . B 521 HIS CD2 . 25677 1 478 . 2 2 23 23 HIS CE1 C 13 137.882 0.044 . 1 . . . B 521 HIS CE1 . 25677 1 479 . 2 2 23 23 HIS N N 15 116.871 0.105 . 1 . . . B 521 HIS N . 25677 1 480 . 2 2 24 24 ILE H H 1 6.935 0.011 . 1 . . . B 522 ILE H . 25677 1 481 . 2 2 24 24 ILE HA H 1 3.742 0.013 . 1 . . . B 522 ILE HA . 25677 1 482 . 2 2 24 24 ILE HB H 1 1.706 0.026 . 1 . . . B 522 ILE HB . 25677 1 483 . 2 2 24 24 ILE HG12 H 1 1.136 0.031 . 2 . . . B 522 ILE HG12 . 25677 1 484 . 2 2 24 24 ILE HG13 H 1 0.877 0.007 . 2 . . . B 522 ILE HG13 . 25677 1 485 . 2 2 24 24 ILE HG21 H 1 0.833 0.021 . 1 . . . B 522 ILE HG21 . 25677 1 486 . 2 2 24 24 ILE HG22 H 1 0.833 0.021 . 1 . . . B 522 ILE HG22 . 25677 1 487 . 2 2 24 24 ILE HG23 H 1 0.833 0.021 . 1 . . . B 522 ILE HG23 . 25677 1 488 . 2 2 24 24 ILE HD11 H 1 0.803 0.007 . 1 . . . B 522 ILE HD11 . 25677 1 489 . 2 2 24 24 ILE HD12 H 1 0.803 0.007 . 1 . . . B 522 ILE HD12 . 25677 1 490 . 2 2 24 24 ILE HD13 H 1 0.803 0.007 . 1 . . . B 522 ILE HD13 . 25677 1 491 . 2 2 24 24 ILE C C 13 172.957 0.000 . 1 . . . B 522 ILE C . 25677 1 492 . 2 2 24 24 ILE CA C 13 63.200 0.129 . 1 . . . B 522 ILE CA . 25677 1 493 . 2 2 24 24 ILE CB C 13 37.410 0.161 . 1 . . . B 522 ILE CB . 25677 1 494 . 2 2 24 24 ILE CG1 C 13 27.536 0.195 . 1 . . . B 522 ILE CG1 . 25677 1 495 . 2 2 24 24 ILE CG2 C 13 17.746 0.166 . 1 . . . B 522 ILE CG2 . 25677 1 496 . 2 2 24 24 ILE CD1 C 13 12.112 0.177 . 1 . . . B 522 ILE CD1 . 25677 1 497 . 2 2 24 24 ILE N N 15 119.684 0.010 . 1 . . . B 522 ILE N . 25677 1 498 . 2 2 25 25 LEU H H 1 7.885 0.006 . 1 . . . B 523 LEU H . 25677 1 499 . 2 2 25 25 LEU HA H 1 3.800 0.013 . 1 . . . B 523 LEU HA . 25677 1 500 . 2 2 25 25 LEU HB2 H 1 2.179 0.005 . 2 . . . B 523 LEU HB2 . 25677 1 501 . 2 2 25 25 LEU HB3 H 1 1.501 0.025 . 2 . . . B 523 LEU HB3 . 25677 1 502 . 2 2 25 25 LEU HG H 1 1.362 0.002 . 1 . . . B 523 LEU HG . 25677 1 503 . 2 2 25 25 LEU HD21 H 1 0.935 0.043 . 1 . . . B 523 LEU HD21 . 25677 1 504 . 2 2 25 25 LEU HD22 H 1 0.935 0.043 . 1 . . . B 523 LEU HD22 . 25677 1 505 . 2 2 25 25 LEU HD23 H 1 0.935 0.043 . 1 . . . B 523 LEU HD23 . 25677 1 506 . 2 2 25 25 LEU C C 13 178.266 0.000 . 1 . . . B 523 LEU C . 25677 1 507 . 2 2 25 25 LEU CA C 13 58.369 0.084 . 1 . . . B 523 LEU CA . 25677 1 508 . 2 2 25 25 LEU CB C 13 42.195 0.007 . 1 . . . B 523 LEU CB . 25677 1 509 . 2 2 25 25 LEU CG C 13 27.377 0.000 . 1 . . . B 523 LEU CG . 25677 1 510 . 2 2 25 25 LEU CD1 C 13 23.845 0.034 . 1 . . . B 523 LEU CD1 . 25677 1 511 . 2 2 25 25 LEU CD2 C 13 24.961 0.226 . 1 . . . B 523 LEU CD2 . 25677 1 512 . 2 2 25 25 LEU N N 15 119.950 0.034 . 1 . . . B 523 LEU N . 25677 1 513 . 2 2 26 26 GLN H H 1 8.351 0.009 . 1 . . . B 524 GLN H . 25677 1 514 . 2 2 26 26 GLN HA H 1 3.633 0.017 . 1 . . . B 524 GLN HA . 25677 1 515 . 2 2 26 26 GLN HB2 H 1 1.930 0.011 . 2 . . . B 524 GLN HB2 . 25677 1 516 . 2 2 26 26 GLN HB3 H 1 2.074 0.017 . 2 . . . B 524 GLN HB3 . 25677 1 517 . 2 2 26 26 GLN HG2 H 1 2.210 0.004 . 2 . . . B 524 GLN HG2 . 25677 1 518 . 2 2 26 26 GLN HG3 H 1 2.385 0.008 . 2 . . . B 524 GLN HG3 . 25677 1 519 . 2 2 26 26 GLN C C 13 178.047 0.000 . 1 . . . B 524 GLN C . 25677 1 520 . 2 2 26 26 GLN CA C 13 58.917 0.157 . 1 . . . B 524 GLN CA . 25677 1 521 . 2 2 26 26 GLN CB C 13 27.796 0.195 . 1 . . . B 524 GLN CB . 25677 1 522 . 2 2 26 26 GLN CG C 13 34.092 0.111 . 1 . . . B 524 GLN CG . 25677 1 523 . 2 2 26 26 GLN N N 15 116.446 0.020 . 1 . . . B 524 GLN N . 25677 1 524 . 2 2 27 27 GLN H H 1 7.209 0.011 . 1 . . . B 525 GLN H . 25677 1 525 . 2 2 27 27 GLN HA H 1 3.805 0.015 . 1 . . . B 525 GLN HA . 25677 1 526 . 2 2 27 27 GLN HB2 H 1 1.994 0.014 . 1 . . . B 525 GLN HB2 . 25677 1 527 . 2 2 27 27 GLN HG2 H 1 2.223 0.031 . 2 . . . B 525 GLN HG2 . 25677 1 528 . 2 2 27 27 GLN HG3 H 1 1.957 0.033 . 2 . . . B 525 GLN HG3 . 25677 1 529 . 2 2 27 27 GLN C C 13 179.207 0.000 . 1 . . . B 525 GLN C . 25677 1 530 . 2 2 27 27 GLN CA C 13 58.802 0.073 . 1 . . . B 525 GLN CA . 25677 1 531 . 2 2 27 27 GLN CB C 13 27.276 0.161 . 1 . . . B 525 GLN CB . 25677 1 532 . 2 2 27 27 GLN CG C 13 33.610 0.237 . 1 . . . B 525 GLN CG . 25677 1 533 . 2 2 27 27 GLN N N 15 118.036 0.021 . 1 . . . B 525 GLN N . 25677 1 534 . 2 2 28 28 ILE H H 1 7.949 0.006 . 1 . . . B 526 ILE H . 25677 1 535 . 2 2 28 28 ILE HA H 1 3.372 0.009 . 1 . . . B 526 ILE HA . 25677 1 536 . 2 2 28 28 ILE HB H 1 1.940 0.011 . 1 . . . B 526 ILE HB . 25677 1 537 . 2 2 28 28 ILE HG12 H 1 1.707 0.012 . 2 . . . B 526 ILE HG12 . 25677 1 538 . 2 2 28 28 ILE HG13 H 1 0.952 0.011 . 2 . . . B 526 ILE HG13 . 25677 1 539 . 2 2 28 28 ILE HG21 H 1 0.725 0.017 . 1 . . . B 526 ILE HG21 . 25677 1 540 . 2 2 28 28 ILE HG22 H 1 0.725 0.017 . 1 . . . B 526 ILE HG22 . 25677 1 541 . 2 2 28 28 ILE HG23 H 1 0.725 0.017 . 1 . . . B 526 ILE HG23 . 25677 1 542 . 2 2 28 28 ILE HD11 H 1 0.731 0.021 . 1 . . . B 526 ILE HD11 . 25677 1 543 . 2 2 28 28 ILE HD12 H 1 0.731 0.021 . 1 . . . B 526 ILE HD12 . 25677 1 544 . 2 2 28 28 ILE HD13 H 1 0.731 0.021 . 1 . . . B 526 ILE HD13 . 25677 1 545 . 2 2 28 28 ILE C C 13 176.476 0.000 . 1 . . . B 526 ILE C . 25677 1 546 . 2 2 28 28 ILE CA C 13 65.775 0.158 . 1 . . . B 526 ILE CA . 25677 1 547 . 2 2 28 28 ILE CB C 13 37.628 0.226 . 1 . . . B 526 ILE CB . 25677 1 548 . 2 2 28 28 ILE CG1 C 13 29.727 0.195 . 1 . . . B 526 ILE CG1 . 25677 1 549 . 2 2 28 28 ILE CG2 C 13 15.673 0.181 . 1 . . . B 526 ILE CG2 . 25677 1 550 . 2 2 28 28 ILE CD1 C 13 14.620 0.069 . 1 . . . B 526 ILE CD1 . 25677 1 551 . 2 2 28 28 ILE N N 15 120.977 0.054 . 1 . . . B 526 ILE N . 25677 1 552 . 2 2 29 29 VAL H H 1 8.254 0.004 . 1 . . . B 527 VAL H . 25677 1 553 . 2 2 29 29 VAL HA H 1 2.841 0.019 . 1 . . . B 527 VAL HA . 25677 1 554 . 2 2 29 29 VAL HB H 1 1.528 0.007 . 1 . . . B 527 VAL HB . 25677 1 555 . 2 2 29 29 VAL HG11 H 1 0.036 0.009 . 1 . . . B 527 VAL HG11 . 25677 1 556 . 2 2 29 29 VAL HG12 H 1 0.036 0.009 . 1 . . . B 527 VAL HG12 . 25677 1 557 . 2 2 29 29 VAL HG13 H 1 0.036 0.009 . 1 . . . B 527 VAL HG13 . 25677 1 558 . 2 2 29 29 VAL HG21 H 1 0.276 0.008 . 1 . . . B 527 VAL HG21 . 25677 1 559 . 2 2 29 29 VAL HG22 H 1 0.276 0.008 . 1 . . . B 527 VAL HG22 . 25677 1 560 . 2 2 29 29 VAL HG23 H 1 0.276 0.008 . 1 . . . B 527 VAL HG23 . 25677 1 561 . 2 2 29 29 VAL C C 13 177.341 0.000 . 1 . . . B 527 VAL C . 25677 1 562 . 2 2 29 29 VAL CA C 13 66.287 0.144 . 1 . . . B 527 VAL CA . 25677 1 563 . 2 2 29 29 VAL CB C 13 30.561 0.152 . 1 . . . B 527 VAL CB . 25677 1 564 . 2 2 29 29 VAL CG1 C 13 19.698 0.121 . 1 . . . B 527 VAL CG1 . 25677 1 565 . 2 2 29 29 VAL CG2 C 13 21.538 0.174 . 1 . . . B 527 VAL CG2 . 25677 1 566 . 2 2 29 29 VAL N N 15 119.539 0.032 . 1 . . . B 527 VAL N . 25677 1 567 . 2 2 30 30 ASN H H 1 7.790 0.004 . 1 . . . B 528 ASN H . 25677 1 568 . 2 2 30 30 ASN HA H 1 4.223 0.006 . 1 . . . B 528 ASN HA . 25677 1 569 . 2 2 30 30 ASN HB2 H 1 2.680 0.004 . 1 . . . B 528 ASN HB2 . 25677 1 570 . 2 2 30 30 ASN C C 13 177.486 0.000 . 1 . . . B 528 ASN C . 25677 1 571 . 2 2 30 30 ASN CA C 13 56.147 0.144 . 1 . . . B 528 ASN CA . 25677 1 572 . 2 2 30 30 ASN CB C 13 38.029 0.165 . 1 . . . B 528 ASN CB . 25677 1 573 . 2 2 30 30 ASN N N 15 117.064 0.040 . 1 . . . B 528 ASN N . 25677 1 574 . 2 2 31 31 LEU H H 1 7.562 0.006 . 1 . . . B 529 LEU H . 25677 1 575 . 2 2 31 31 LEU HA H 1 4.112 0.015 . 1 . . . B 529 LEU HA . 25677 1 576 . 2 2 31 31 LEU HB2 H 1 1.955 0.027 . 2 . . . B 529 LEU HB2 . 25677 1 577 . 2 2 31 31 LEU HB3 H 1 1.778 0.045 . 2 . . . B 529 LEU HB3 . 25677 1 578 . 2 2 31 31 LEU HG H 1 0.916 0.000 . 1 . . . B 529 LEU HG . 25677 1 579 . 2 2 31 31 LEU HD11 H 1 0.955 0.011 . 1 . . . B 529 LEU HD11 . 25677 1 580 . 2 2 31 31 LEU HD12 H 1 0.955 0.011 . 1 . . . B 529 LEU HD12 . 25677 1 581 . 2 2 31 31 LEU HD13 H 1 0.955 0.011 . 1 . . . B 529 LEU HD13 . 25677 1 582 . 2 2 31 31 LEU C C 13 179.037 0.000 . 1 . . . B 529 LEU C . 25677 1 583 . 2 2 31 31 LEU CA C 13 57.871 0.042 . 1 . . . B 529 LEU CA . 25677 1 584 . 2 2 31 31 LEU CB C 13 42.039 0.158 . 1 . . . B 529 LEU CB . 25677 1 585 . 2 2 31 31 LEU CG C 13 26.678 0.107 . 1 . . . B 529 LEU CG . 25677 1 586 . 2 2 31 31 LEU CD1 C 13 23.968 0.137 . 1 . . . B 529 LEU CD1 . 25677 1 587 . 2 2 31 31 LEU N N 15 120.495 0.030 . 1 . . . B 529 LEU N . 25677 1 588 . 2 2 32 32 ILE H H 1 8.239 0.005 . 1 . . . B 530 ILE H . 25677 1 589 . 2 2 32 32 ILE HA H 1 3.640 0.018 . 1 . . . B 530 ILE HA . 25677 1 590 . 2 2 32 32 ILE HB H 1 1.804 0.009 . 1 . . . B 530 ILE HB . 25677 1 591 . 2 2 32 32 ILE HG12 H 1 1.405 0.035 . 2 . . . B 530 ILE HG12 . 25677 1 592 . 2 2 32 32 ILE HG13 H 1 -0.041 0.011 . 2 . . . B 530 ILE HG13 . 25677 1 593 . 2 2 32 32 ILE HG21 H 1 0.611 0.010 . 1 . . . B 530 ILE HG21 . 25677 1 594 . 2 2 32 32 ILE HG22 H 1 0.611 0.010 . 1 . . . B 530 ILE HG22 . 25677 1 595 . 2 2 32 32 ILE HG23 H 1 0.611 0.010 . 1 . . . B 530 ILE HG23 . 25677 1 596 . 2 2 32 32 ILE HD11 H 1 0.201 0.017 . 1 . . . B 530 ILE HD11 . 25677 1 597 . 2 2 32 32 ILE HD12 H 1 0.201 0.017 . 1 . . . B 530 ILE HD12 . 25677 1 598 . 2 2 32 32 ILE HD13 H 1 0.201 0.017 . 1 . . . B 530 ILE HD13 . 25677 1 599 . 2 2 32 32 ILE C C 13 180.783 0.000 . 1 . . . B 530 ILE C . 25677 1 600 . 2 2 32 32 ILE CA C 13 61.597 0.199 . 1 . . . B 530 ILE CA . 25677 1 601 . 2 2 32 32 ILE CB C 13 34.544 0.153 . 1 . . . B 530 ILE CB . 25677 1 602 . 2 2 32 32 ILE CG1 C 13 25.507 0.043 . 1 . . . B 530 ILE CG1 . 25677 1 603 . 2 2 32 32 ILE CG2 C 13 18.084 0.134 . 1 . . . B 530 ILE CG2 . 25677 1 604 . 2 2 32 32 ILE CD1 C 13 9.530 0.023 . 1 . . . B 530 ILE CD1 . 25677 1 605 . 2 2 32 32 ILE N N 15 117.637 0.018 . 1 . . . B 530 ILE N . 25677 1 606 . 2 2 33 33 GLU H H 1 9.189 0.005 . 1 . . . B 531 GLU H . 25677 1 607 . 2 2 33 33 GLU HA H 1 3.834 0.019 . 1 . . . B 531 GLU HA . 25677 1 608 . 2 2 33 33 GLU HB2 H 1 1.943 0.026 . 2 . . . B 531 GLU HB2 . 25677 1 609 . 2 2 33 33 GLU HB3 H 1 1.776 0.012 . 2 . . . B 531 GLU HB3 . 25677 1 610 . 2 2 33 33 GLU HG2 H 1 2.102 0.042 . 2 . . . B 531 GLU HG2 . 25677 1 611 . 2 2 33 33 GLU HG3 H 1 1.377 0.009 . 2 . . . B 531 GLU HG3 . 25677 1 612 . 2 2 33 33 GLU C C 13 179.653 0.000 . 1 . . . B 531 GLU C . 25677 1 613 . 2 2 33 33 GLU CA C 13 59.452 0.065 . 1 . . . B 531 GLU CA . 25677 1 614 . 2 2 33 33 GLU CB C 13 28.292 0.231 . 1 . . . B 531 GLU CB . 25677 1 615 . 2 2 33 33 GLU CG C 13 36.010 0.163 . 1 . . . B 531 GLU CG . 25677 1 616 . 2 2 33 33 GLU N N 15 123.196 0.036 . 1 . . . B 531 GLU N . 25677 1 617 . 2 2 34 34 GLU H H 1 7.426 0.005 . 1 . . . B 532 GLU H . 25677 1 618 . 2 2 34 34 GLU HA H 1 4.045 0.022 . 1 . . . B 532 GLU HA . 25677 1 619 . 2 2 34 34 GLU HB2 H 1 2.200 0.039 . 1 . . . B 532 GLU HB2 . 25677 1 620 . 2 2 34 34 GLU HG2 H 1 2.469 0.006 . 1 . . . B 532 GLU HG2 . 25677 1 621 . 2 2 34 34 GLU C C 13 178.219 0.000 . 1 . . . B 532 GLU C . 25677 1 622 . 2 2 34 34 GLU CA C 13 59.045 0.123 . 1 . . . B 532 GLU CA . 25677 1 623 . 2 2 34 34 GLU CB C 13 29.437 0.193 . 1 . . . B 532 GLU CB . 25677 1 624 . 2 2 34 34 GLU CG C 13 36.278 0.074 . 1 . . . B 532 GLU CG . 25677 1 625 . 2 2 34 34 GLU N N 15 117.899 0.030 . 1 . . . B 532 GLU N . 25677 1 626 . 2 2 35 35 THR H H 1 7.631 0.005 . 1 . . . B 533 THR H . 25677 1 627 . 2 2 35 35 THR HA H 1 4.306 0.020 . 1 . . . B 533 THR HA . 25677 1 628 . 2 2 35 35 THR HB H 1 4.247 0.005 . 1 . . . B 533 THR HB . 25677 1 629 . 2 2 35 35 THR HG21 H 1 1.167 0.001 . 1 . . . B 533 THR HG21 . 25677 1 630 . 2 2 35 35 THR HG22 H 1 1.167 0.001 . 1 . . . B 533 THR HG22 . 25677 1 631 . 2 2 35 35 THR HG23 H 1 1.167 0.001 . 1 . . . B 533 THR HG23 . 25677 1 632 . 2 2 35 35 THR C C 13 176.470 0.000 . 1 . . . B 533 THR C . 25677 1 633 . 2 2 35 35 THR CA C 13 63.296 0.032 . 1 . . . B 533 THR CA . 25677 1 634 . 2 2 35 35 THR CB C 13 71.233 0.145 . 1 . . . B 533 THR CB . 25677 1 635 . 2 2 35 35 THR CG2 C 13 22.086 0.090 . 1 . . . B 533 THR CG2 . 25677 1 636 . 2 2 35 35 THR N N 15 107.665 0.042 . 1 . . . B 533 THR N . 25677 1 637 . 2 2 36 36 GLY H H 1 7.688 0.008 . 1 . . . B 534 GLY H . 25677 1 638 . 2 2 36 36 GLY HA2 H 1 3.928 0.012 . 2 . . . B 534 GLY HA2 . 25677 1 639 . 2 2 36 36 GLY HA3 H 1 4.235 0.012 . 2 . . . B 534 GLY HA3 . 25677 1 640 . 2 2 36 36 GLY C C 13 174.147 0.000 . 1 . . . B 534 GLY C . 25677 1 641 . 2 2 36 36 GLY CA C 13 45.355 0.014 . 1 . . . B 534 GLY CA . 25677 1 642 . 2 2 36 36 GLY N N 15 106.828 0.011 . 1 . . . B 534 GLY N . 25677 1 643 . 2 2 37 37 HIS H H 1 8.350 0.004 . 1 . . . B 535 HIS H . 25677 1 644 . 2 2 37 37 HIS HA H 1 4.874 0.016 . 1 . . . B 535 HIS HA . 25677 1 645 . 2 2 37 37 HIS HB2 H 1 3.089 0.000 . 2 . . . B 535 HIS HB2 . 25677 1 646 . 2 2 37 37 HIS HB3 H 1 3.130 0.019 . 2 . . . B 535 HIS HB3 . 25677 1 647 . 2 2 37 37 HIS HD2 H 1 7.084 0.009 . 1 . . . B 535 HIS HD2 . 25677 1 648 . 2 2 37 37 HIS HE1 H 1 8.221 0.000 . 1 . . . B 535 HIS HE1 . 25677 1 649 . 2 2 37 37 HIS C C 13 172.881 0.000 . 1 . . . B 535 HIS C . 25677 1 650 . 2 2 37 37 HIS CA C 13 54.277 0.029 . 1 . . . B 535 HIS CA . 25677 1 651 . 2 2 37 37 HIS CB C 13 27.897 0.034 . 1 . . . B 535 HIS CB . 25677 1 652 . 2 2 37 37 HIS CD2 C 13 119.702 0.101 . 1 . . . B 535 HIS CD2 . 25677 1 653 . 2 2 37 37 HIS CE1 C 13 137.494 0.000 . 1 . . . B 535 HIS CE1 . 25677 1 654 . 2 2 37 37 HIS N N 15 121.439 0.037 . 1 . . . B 535 HIS N . 25677 1 655 . 2 2 38 38 PHE H H 1 7.207 0.005 . 1 . . . B 536 PHE H . 25677 1 656 . 2 2 38 38 PHE HA H 1 5.280 0.010 . 1 . . . B 536 PHE HA . 25677 1 657 . 2 2 38 38 PHE HB2 H 1 2.686 0.017 . 2 . . . B 536 PHE HB2 . 25677 1 658 . 2 2 38 38 PHE HB3 H 1 2.222 0.006 . 2 . . . B 536 PHE HB3 . 25677 1 659 . 2 2 38 38 PHE HD1 H 1 6.596 0.000 . 3 . . . B 536 PHE HD1 . 25677 1 660 . 2 2 38 38 PHE HD2 H 1 6.599 0.010 . 3 . . . B 536 PHE HD2 . 25677 1 661 . 2 2 38 38 PHE HE1 H 1 7.438 0.000 . 3 . . . B 536 PHE HE1 . 25677 1 662 . 2 2 38 38 PHE HE2 H 1 7.438 0.000 . 3 . . . B 536 PHE HE2 . 25677 1 663 . 2 2 38 38 PHE C C 13 173.251 0.000 . 1 . . . B 536 PHE C . 25677 1 664 . 2 2 38 38 PHE CA C 13 55.524 0.179 . 1 . . . B 536 PHE CA . 25677 1 665 . 2 2 38 38 PHE CB C 13 41.915 0.134 . 1 . . . B 536 PHE CB . 25677 1 666 . 2 2 38 38 PHE CD1 C 13 131.636 0.000 . 3 . . . B 536 PHE CD1 . 25677 1 667 . 2 2 38 38 PHE CD2 C 13 131.636 0.000 . 3 . . . B 536 PHE CD2 . 25677 1 668 . 2 2 38 38 PHE CE1 C 13 131.195 0.000 . 3 . . . B 536 PHE CE1 . 25677 1 669 . 2 2 38 38 PHE CE2 C 13 131.371 0.020 . 3 . . . B 536 PHE CE2 . 25677 1 670 . 2 2 38 38 PHE N N 15 116.053 0.021 . 1 . . . B 536 PHE N . 25677 1 671 . 2 2 39 39 HIS H H 1 8.955 0.008 . 1 . . . B 537 HIS H . 25677 1 672 . 2 2 39 39 HIS HA H 1 4.533 0.017 . 1 . . . B 537 HIS HA . 25677 1 673 . 2 2 39 39 HIS HB2 H 1 2.888 0.000 . 2 . . . B 537 HIS HB2 . 25677 1 674 . 2 2 39 39 HIS HB3 H 1 2.946 0.020 . 2 . . . B 537 HIS HB3 . 25677 1 675 . 2 2 39 39 HIS HD2 H 1 7.011 0.006 . 1 . . . B 537 HIS HD2 . 25677 1 676 . 2 2 39 39 HIS HE1 H 1 8.092 0.000 . 1 . . . B 537 HIS HE1 . 25677 1 677 . 2 2 39 39 HIS C C 13 172.376 0.000 . 1 . . . B 537 HIS C . 25677 1 678 . 2 2 39 39 HIS CA C 13 55.467 0.014 . 1 . . . B 537 HIS CA . 25677 1 679 . 2 2 39 39 HIS CB C 13 32.589 0.046 . 1 . . . B 537 HIS CB . 25677 1 680 . 2 2 39 39 HIS CD2 C 13 119.970 0.078 . 1 . . . B 537 HIS CD2 . 25677 1 681 . 2 2 39 39 HIS CE1 C 13 136.827 0.000 . 1 . . . B 537 HIS CE1 . 25677 1 682 . 2 2 39 39 HIS N N 15 118.814 0.032 . 1 . . . B 537 HIS N . 25677 1 683 . 2 2 40 40 ILE H H 1 8.481 0.008 . 1 . . . B 538 ILE H . 25677 1 684 . 2 2 40 40 ILE HA H 1 4.895 0.010 . 1 . . . B 538 ILE HA . 25677 1 685 . 2 2 40 40 ILE HB H 1 1.831 0.003 . 1 . . . B 538 ILE HB . 25677 1 686 . 2 2 40 40 ILE HG12 H 1 1.284 0.010 . 2 . . . B 538 ILE HG12 . 25677 1 687 . 2 2 40 40 ILE HG13 H 1 1.759 0.013 . 2 . . . B 538 ILE HG13 . 25677 1 688 . 2 2 40 40 ILE HG21 H 1 1.085 0.020 . 1 . . . B 538 ILE HG21 . 25677 1 689 . 2 2 40 40 ILE HG22 H 1 1.085 0.020 . 1 . . . B 538 ILE HG22 . 25677 1 690 . 2 2 40 40 ILE HG23 H 1 1.085 0.020 . 1 . . . B 538 ILE HG23 . 25677 1 691 . 2 2 40 40 ILE HD11 H 1 1.095 0.022 . 1 . . . B 538 ILE HD11 . 25677 1 692 . 2 2 40 40 ILE HD12 H 1 1.095 0.022 . 1 . . . B 538 ILE HD12 . 25677 1 693 . 2 2 40 40 ILE HD13 H 1 1.095 0.022 . 1 . . . B 538 ILE HD13 . 25677 1 694 . 2 2 40 40 ILE C C 13 176.046 0.000 . 1 . . . B 538 ILE C . 25677 1 695 . 2 2 40 40 ILE CA C 13 60.199 0.213 . 1 . . . B 538 ILE CA . 25677 1 696 . 2 2 40 40 ILE CB C 13 39.627 0.145 . 1 . . . B 538 ILE CB . 25677 1 697 . 2 2 40 40 ILE CG1 C 13 28.488 0.152 . 1 . . . B 538 ILE CG1 . 25677 1 698 . 2 2 40 40 ILE CG2 C 13 17.358 0.112 . 1 . . . B 538 ILE CG2 . 25677 1 699 . 2 2 40 40 ILE CD1 C 13 13.454 0.118 . 1 . . . B 538 ILE CD1 . 25677 1 700 . 2 2 40 40 ILE N N 15 124.364 0.030 . 1 . . . B 538 ILE N . 25677 1 701 . 2 2 41 41 THR H H 1 8.990 0.004 . 1 . . . B 539 THR H . 25677 1 702 . 2 2 41 41 THR HA H 1 4.682 0.019 . 1 . . . B 539 THR HA . 25677 1 703 . 2 2 41 41 THR HB H 1 4.609 0.005 . 1 . . . B 539 THR HB . 25677 1 704 . 2 2 41 41 THR HG21 H 1 1.168 0.010 . 1 . . . B 539 THR HG21 . 25677 1 705 . 2 2 41 41 THR HG22 H 1 1.168 0.010 . 1 . . . B 539 THR HG22 . 25677 1 706 . 2 2 41 41 THR HG23 H 1 1.168 0.010 . 1 . . . B 539 THR HG23 . 25677 1 707 . 2 2 41 41 THR C C 13 173.863 0.000 . 1 . . . B 539 THR C . 25677 1 708 . 2 2 41 41 THR CA C 13 60.025 0.156 . 1 . . . B 539 THR CA . 25677 1 709 . 2 2 41 41 THR CB C 13 70.704 0.184 . 1 . . . B 539 THR CB . 25677 1 710 . 2 2 41 41 THR N N 15 119.734 0.014 . 1 . . . B 539 THR N . 25677 1 711 . 2 2 42 42 ASN H H 1 8.638 0.005 . 1 . . . B 540 ASN H . 25677 1 712 . 2 2 42 42 ASN HA H 1 4.504 0.001 . 1 . . . B 540 ASN HA . 25677 1 713 . 2 2 42 42 ASN HB2 H 1 2.922 0.006 . 1 . . . B 540 ASN HB2 . 25677 1 714 . 2 2 42 42 ASN C C 13 176.382 0.000 . 1 . . . B 540 ASN C . 25677 1 715 . 2 2 42 42 ASN CA C 13 56.029 0.030 . 1 . . . B 540 ASN CA . 25677 1 716 . 2 2 42 42 ASN CB C 13 38.059 0.042 . 1 . . . B 540 ASN CB . 25677 1 717 . 2 2 42 42 ASN N N 15 115.142 0.014 . 1 . . . B 540 ASN N . 25677 1 718 . 2 2 43 43 THR H H 1 7.951 0.005 . 1 . . . B 541 THR H . 25677 1 719 . 2 2 43 43 THR HA H 1 4.601 0.002 . 1 . . . B 541 THR HA . 25677 1 720 . 2 2 43 43 THR HB H 1 4.357 0.031 . 1 . . . B 541 THR HB . 25677 1 721 . 2 2 43 43 THR HG21 H 1 1.156 0.007 . 1 . . . B 541 THR HG21 . 25677 1 722 . 2 2 43 43 THR HG22 H 1 1.156 0.007 . 1 . . . B 541 THR HG22 . 25677 1 723 . 2 2 43 43 THR HG23 H 1 1.156 0.007 . 1 . . . B 541 THR HG23 . 25677 1 724 . 2 2 43 43 THR C C 13 176.011 0.000 . 1 . . . B 541 THR C . 25677 1 725 . 2 2 43 43 THR CA C 13 61.839 0.170 . 1 . . . B 541 THR CA . 25677 1 726 . 2 2 43 43 THR CB C 13 70.972 0.162 . 1 . . . B 541 THR CB . 25677 1 727 . 2 2 43 43 THR CG2 C 13 22.260 0.041 . 1 . . . B 541 THR CG2 . 25677 1 728 . 2 2 43 43 THR N N 15 104.298 0.106 . 1 . . . B 541 THR N . 25677 1 729 . 2 2 44 44 THR H H 1 8.066 0.005 . 1 . . . B 542 THR H . 25677 1 730 . 2 2 44 44 THR HA H 1 5.171 0.025 . 1 . . . B 542 THR HA . 25677 1 731 . 2 2 44 44 THR HB H 1 3.863 0.002 . 1 . . . B 542 THR HB . 25677 1 732 . 2 2 44 44 THR HG21 H 1 0.927 0.010 . 1 . . . B 542 THR HG21 . 25677 1 733 . 2 2 44 44 THR HG22 H 1 0.927 0.010 . 1 . . . B 542 THR HG22 . 25677 1 734 . 2 2 44 44 THR HG23 H 1 0.927 0.010 . 1 . . . B 542 THR HG23 . 25677 1 735 . 2 2 44 44 THR C C 13 170.338 0.000 . 1 . . . B 542 THR C . 25677 1 736 . 2 2 44 44 THR CA C 13 61.063 0.192 . 1 . . . B 542 THR CA . 25677 1 737 . 2 2 44 44 THR CB C 13 71.936 0.088 . 1 . . . B 542 THR CB . 25677 1 738 . 2 2 44 44 THR CG2 C 13 21.748 0.158 . 1 . . . B 542 THR CG2 . 25677 1 739 . 2 2 44 44 THR N N 15 116.157 0.027 . 1 . . . B 542 THR N . 25677 1 740 . 2 2 45 45 PHE H H 1 9.198 0.008 . 1 . . . B 543 PHE H . 25677 1 741 . 2 2 45 45 PHE HA H 1 4.743 0.011 . 1 . . . B 543 PHE HA . 25677 1 742 . 2 2 45 45 PHE HB2 H 1 2.604 0.017 . 2 . . . B 543 PHE HB2 . 25677 1 743 . 2 2 45 45 PHE HB3 H 1 3.231 0.018 . 2 . . . B 543 PHE HB3 . 25677 1 744 . 2 2 45 45 PHE HD1 H 1 7.180 0.000 . 3 . . . B 543 PHE HD1 . 25677 1 745 . 2 2 45 45 PHE HD2 H 1 7.177 0.011 . 3 . . . B 543 PHE HD2 . 25677 1 746 . 2 2 45 45 PHE HE1 H 1 6.743 0.000 . 3 . . . B 543 PHE HE1 . 25677 1 747 . 2 2 45 45 PHE HE2 H 1 6.745 0.003 . 3 . . . B 543 PHE HE2 . 25677 1 748 . 2 2 45 45 PHE HZ H 1 6.391 0.002 . 1 . . . B 543 PHE HZ . 25677 1 749 . 2 2 45 45 PHE C C 13 173.325 0.000 . 1 . . . B 543 PHE C . 25677 1 750 . 2 2 45 45 PHE CA C 13 57.753 0.160 . 1 . . . B 543 PHE CA . 25677 1 751 . 2 2 45 45 PHE CB C 13 41.858 0.000 . 1 . . . B 543 PHE CB . 25677 1 752 . 2 2 45 45 PHE CD1 C 13 131.232 0.000 . 3 . . . B 543 PHE CD1 . 25677 1 753 . 2 2 45 45 PHE CD2 C 13 131.294 0.056 . 3 . . . B 543 PHE CD2 . 25677 1 754 . 2 2 45 45 PHE CE1 C 13 130.892 0.000 . 3 . . . B 543 PHE CE1 . 25677 1 755 . 2 2 45 45 PHE CE2 C 13 130.961 0.034 . 3 . . . B 543 PHE CE2 . 25677 1 756 . 2 2 45 45 PHE CZ C 13 129.012 0.039 . 1 . . . B 543 PHE CZ . 25677 1 757 . 2 2 45 45 PHE N N 15 124.477 0.030 . 1 . . . B 543 PHE N . 25677 1 758 . 2 2 46 46 ASP H H 1 8.617 0.006 . 1 . . . B 544 ASP H . 25677 1 759 . 2 2 46 46 ASP HA H 1 6.110 0.006 . 1 . . . B 544 ASP HA . 25677 1 760 . 2 2 46 46 ASP HB2 H 1 2.204 0.011 . 2 . . . B 544 ASP HB2 . 25677 1 761 . 2 2 46 46 ASP HB3 H 1 2.658 0.004 . 2 . . . B 544 ASP HB3 . 25677 1 762 . 2 2 46 46 ASP C C 13 176.720 0.000 . 1 . . . B 544 ASP C . 25677 1 763 . 2 2 46 46 ASP CA C 13 52.420 0.122 . 1 . . . B 544 ASP CA . 25677 1 764 . 2 2 46 46 ASP CB C 13 42.480 0.025 . 1 . . . B 544 ASP CB . 25677 1 765 . 2 2 46 46 ASP N N 15 127.371 0.014 . 1 . . . B 544 ASP N . 25677 1 766 . 2 2 47 47 PHE H H 1 8.448 0.006 . 1 . . . B 545 PHE H . 25677 1 767 . 2 2 47 47 PHE HA H 1 4.866 0.004 . 1 . . . B 545 PHE HA . 25677 1 768 . 2 2 47 47 PHE HB2 H 1 2.943 0.020 . 2 . . . B 545 PHE HB2 . 25677 1 769 . 2 2 47 47 PHE HB3 H 1 3.379 0.009 . 2 . . . B 545 PHE HB3 . 25677 1 770 . 2 2 47 47 PHE HD1 H 1 7.018 0.014 . 3 . . . B 545 PHE HD1 . 25677 1 771 . 2 2 47 47 PHE HD2 H 1 7.011 0.000 . 3 . . . B 545 PHE HD2 . 25677 1 772 . 2 2 47 47 PHE HE1 H 1 7.095 0.009 . 3 . . . B 545 PHE HE1 . 25677 1 773 . 2 2 47 47 PHE HE2 H 1 7.101 0.000 . 3 . . . B 545 PHE HE2 . 25677 1 774 . 2 2 47 47 PHE HZ H 1 6.941 0.001 . 1 . . . B 545 PHE HZ . 25677 1 775 . 2 2 47 47 PHE C C 13 171.955 0.000 . 1 . . . B 545 PHE C . 25677 1 776 . 2 2 47 47 PHE CA C 13 56.125 0.133 . 1 . . . B 545 PHE CA . 25677 1 777 . 2 2 47 47 PHE CB C 13 40.952 0.157 . 1 . . . B 545 PHE CB . 25677 1 778 . 2 2 47 47 PHE CD1 C 13 133.299 0.053 . 3 . . . B 545 PHE CD1 . 25677 1 779 . 2 2 47 47 PHE CD2 C 13 133.299 0.053 . 3 . . . B 545 PHE CD2 . 25677 1 780 . 2 2 47 47 PHE CE1 C 13 129.496 0.000 . 3 . . . B 545 PHE CE1 . 25677 1 781 . 2 2 47 47 PHE CE2 C 13 129.496 0.000 . 3 . . . B 545 PHE CE2 . 25677 1 782 . 2 2 47 47 PHE CZ C 13 127.975 0.016 . 1 . . . B 545 PHE CZ . 25677 1 783 . 2 2 47 47 PHE N N 15 113.878 0.012 . 1 . . . B 545 PHE N . 25677 1 784 . 2 2 48 48 ASP H H 1 9.159 0.007 . 1 . . . B 546 ASP H . 25677 1 785 . 2 2 48 48 ASP HA H 1 4.874 0.008 . 1 . . . B 546 ASP HA . 25677 1 786 . 2 2 48 48 ASP HB2 H 1 2.699 0.005 . 2 . . . B 546 ASP HB2 . 25677 1 787 . 2 2 48 48 ASP HB3 H 1 2.380 0.020 . 2 . . . B 546 ASP HB3 . 25677 1 788 . 2 2 48 48 ASP C C 13 178.732 0.000 . 1 . . . B 546 ASP C . 25677 1 789 . 2 2 48 48 ASP CA C 13 52.379 0.063 . 1 . . . B 546 ASP CA . 25677 1 790 . 2 2 48 48 ASP CB C 13 41.283 0.155 . 1 . . . B 546 ASP CB . 25677 1 791 . 2 2 48 48 ASP N N 15 121.109 0.027 . 1 . . . B 546 ASP N . 25677 1 792 . 2 2 49 49 LEU H H 1 9.206 0.008 . 1 . . . B 547 LEU H . 25677 1 793 . 2 2 49 49 LEU HA H 1 4.064 0.009 . 1 . . . B 547 LEU HA . 25677 1 794 . 2 2 49 49 LEU HB2 H 1 1.949 0.002 . 2 . . . B 547 LEU HB2 . 25677 1 795 . 2 2 49 49 LEU HB3 H 1 1.711 0.000 . 2 . . . B 547 LEU HB3 . 25677 1 796 . 2 2 49 49 LEU HG H 1 1.932 0.005 . 1 . . . B 547 LEU HG . 25677 1 797 . 2 2 49 49 LEU HD11 H 1 1.057 0.005 . 1 . . . B 547 LEU HD11 . 25677 1 798 . 2 2 49 49 LEU HD12 H 1 1.057 0.005 . 1 . . . B 547 LEU HD12 . 25677 1 799 . 2 2 49 49 LEU HD13 H 1 1.057 0.005 . 1 . . . B 547 LEU HD13 . 25677 1 800 . 2 2 49 49 LEU HD21 H 1 1.032 0.021 . 1 . . . B 547 LEU HD21 . 25677 1 801 . 2 2 49 49 LEU HD22 H 1 1.032 0.021 . 1 . . . B 547 LEU HD22 . 25677 1 802 . 2 2 49 49 LEU HD23 H 1 1.032 0.021 . 1 . . . B 547 LEU HD23 . 25677 1 803 . 2 2 49 49 LEU C C 13 178.760 0.000 . 1 . . . B 547 LEU C . 25677 1 804 . 2 2 49 49 LEU CA C 13 58.706 0.026 . 1 . . . B 547 LEU CA . 25677 1 805 . 2 2 49 49 LEU CB C 13 42.788 0.093 . 1 . . . B 547 LEU CB . 25677 1 806 . 2 2 49 49 LEU CG C 13 28.980 0.160 . 1 . . . B 547 LEU CG . 25677 1 807 . 2 2 49 49 LEU CD1 C 13 26.590 0.155 . 1 . . . B 547 LEU CD1 . 25677 1 808 . 2 2 49 49 LEU CD2 C 13 25.218 0.158 . 1 . . . B 547 LEU CD2 . 25677 1 809 . 2 2 49 49 LEU N N 15 128.386 0.058 . 1 . . . B 547 LEU N . 25677 1 810 . 2 2 50 50 CYS H H 1 8.538 0.007 . 1 . . . B 548 CYS H . 25677 1 811 . 2 2 50 50 CYS HA H 1 4.036 0.012 . 1 . . . B 548 CYS HA . 25677 1 812 . 2 2 50 50 CYS HB2 H 1 3.002 0.007 . 1 . . . B 548 CYS HB2 . 25677 1 813 . 2 2 50 50 CYS C C 13 174.634 0.000 . 1 . . . B 548 CYS C . 25677 1 814 . 2 2 50 50 CYS CA C 13 60.971 0.125 . 1 . . . B 548 CYS CA . 25677 1 815 . 2 2 50 50 CYS CB C 13 27.568 0.126 . 1 . . . B 548 CYS CB . 25677 1 816 . 2 2 50 50 CYS N N 15 113.552 0.020 . 1 . . . B 548 CYS N . 25677 1 817 . 2 2 51 51 SER H H 1 7.645 0.004 . 1 . . . B 549 SER H . 25677 1 818 . 2 2 51 51 SER HA H 1 4.347 0.047 . 1 . . . B 549 SER HA . 25677 1 819 . 2 2 51 51 SER HB2 H 1 3.828 0.002 . 1 . . . B 549 SER HB2 . 25677 1 820 . 2 2 51 51 SER C C 13 173.554 0.000 . 1 . . . B 549 SER C . 25677 1 821 . 2 2 51 51 SER CA C 13 58.665 0.050 . 1 . . . B 549 SER CA . 25677 1 822 . 2 2 51 51 SER CB C 13 64.303 0.111 . 1 . . . B 549 SER CB . 25677 1 823 . 2 2 51 51 SER N N 15 113.719 0.033 . 1 . . . B 549 SER N . 25677 1 824 . 2 2 52 52 LEU H H 1 6.679 0.004 . 1 . . . B 550 LEU H . 25677 1 825 . 2 2 52 52 LEU HA H 1 4.401 0.008 . 1 . . . B 550 LEU HA . 25677 1 826 . 2 2 52 52 LEU HB2 H 1 1.868 0.008 . 2 . . . B 550 LEU HB2 . 25677 1 827 . 2 2 52 52 LEU HB3 H 1 1.409 0.010 . 2 . . . B 550 LEU HB3 . 25677 1 828 . 2 2 52 52 LEU HG H 1 0.977 0.004 . 1 . . . B 550 LEU HG . 25677 1 829 . 2 2 52 52 LEU HD21 H 1 1.012 0.011 . 1 . . . B 550 LEU HD21 . 25677 1 830 . 2 2 52 52 LEU HD22 H 1 1.012 0.011 . 1 . . . B 550 LEU HD22 . 25677 1 831 . 2 2 52 52 LEU HD23 H 1 1.012 0.011 . 1 . . . B 550 LEU HD23 . 25677 1 832 . 2 2 52 52 LEU C C 13 177.070 0.000 . 1 . . . B 550 LEU C . 25677 1 833 . 2 2 52 52 LEU CA C 13 53.500 0.100 . 1 . . . B 550 LEU CA . 25677 1 834 . 2 2 52 52 LEU CB C 13 43.064 0.128 . 1 . . . B 550 LEU CB . 25677 1 835 . 2 2 52 52 LEU CG C 13 26.706 0.044 . 1 . . . B 550 LEU CG . 25677 1 836 . 2 2 52 52 LEU CD2 C 13 21.693 0.187 . 1 . . . B 550 LEU CD2 . 25677 1 837 . 2 2 52 52 LEU N N 15 118.379 0.042 . 1 . . . B 550 LEU N . 25677 1 838 . 2 2 53 53 ASP H H 1 9.163 0.007 . 1 . . . B 551 ASP H . 25677 1 839 . 2 2 53 53 ASP HA H 1 4.633 0.025 . 1 . . . B 551 ASP HA . 25677 1 840 . 2 2 53 53 ASP HB2 H 1 2.988 0.011 . 2 . . . B 551 ASP HB2 . 25677 1 841 . 2 2 53 53 ASP HB3 H 1 2.801 0.020 . 2 . . . B 551 ASP HB3 . 25677 1 842 . 2 2 53 53 ASP CA C 13 53.500 0.148 . 1 . . . B 551 ASP CA . 25677 1 843 . 2 2 53 53 ASP CB C 13 41.704 0.110 . 1 . . . B 551 ASP CB . 25677 1 844 . 2 2 53 53 ASP N N 15 122.403 0.024 . 1 . . . B 551 ASP N . 25677 1 845 . 2 2 54 54 LYS H H 1 8.637 0.005 . 1 . . . B 552 LYS H . 25677 1 846 . 2 2 54 54 LYS HA H 1 4.101 0.010 . 1 . . . B 552 LYS HA . 25677 1 847 . 2 2 54 54 LYS HB2 H 1 2.004 0.011 . 2 . . . B 552 LYS HB2 . 25677 1 848 . 2 2 54 54 LYS HB3 H 1 1.771 0.013 . 2 . . . B 552 LYS HB3 . 25677 1 849 . 2 2 54 54 LYS HG2 H 1 1.376 0.006 . 2 . . . B 552 LYS HG2 . 25677 1 850 . 2 2 54 54 LYS HG3 H 1 1.412 0.046 . 2 . . . B 552 LYS HG3 . 25677 1 851 . 2 2 54 54 LYS HD2 H 1 1.464 0.012 . 1 . . . B 552 LYS HD2 . 25677 1 852 . 2 2 54 54 LYS HE2 H 1 2.385 0.007 . 2 . . . B 552 LYS HE2 . 25677 1 853 . 2 2 54 54 LYS HE3 H 1 2.542 0.017 . 2 . . . B 552 LYS HE3 . 25677 1 854 . 2 2 54 54 LYS C C 13 179.066 0.000 . 1 . . . B 552 LYS C . 25677 1 855 . 2 2 54 54 LYS CA C 13 60.116 0.116 . 1 . . . B 552 LYS CA . 25677 1 856 . 2 2 54 54 LYS CB C 13 31.994 0.080 . 1 . . . B 552 LYS CB . 25677 1 857 . 2 2 54 54 LYS CG C 13 25.161 0.000 . 1 . . . B 552 LYS CG . 25677 1 858 . 2 2 54 54 LYS CD C 13 29.143 0.117 . 1 . . . B 552 LYS CD . 25677 1 859 . 2 2 54 54 LYS CE C 13 41.454 0.158 . 1 . . . B 552 LYS CE . 25677 1 860 . 2 2 54 54 LYS N N 15 121.686 0.036 . 1 . . . B 552 LYS N . 25677 1 861 . 2 2 55 55 THR H H 1 8.259 0.005 . 1 . . . B 553 THR H . 25677 1 862 . 2 2 55 55 THR HA H 1 3.897 0.005 . 1 . . . B 553 THR HA . 25677 1 863 . 2 2 55 55 THR HB H 1 4.175 0.005 . 1 . . . B 553 THR HB . 25677 1 864 . 2 2 55 55 THR HG21 H 1 1.226 0.031 . 1 . . . B 553 THR HG21 . 25677 1 865 . 2 2 55 55 THR HG22 H 1 1.226 0.031 . 1 . . . B 553 THR HG22 . 25677 1 866 . 2 2 55 55 THR HG23 H 1 1.226 0.031 . 1 . . . B 553 THR HG23 . 25677 1 867 . 2 2 55 55 THR C C 13 177.082 0.000 . 1 . . . B 553 THR C . 25677 1 868 . 2 2 55 55 THR CA C 13 65.923 0.172 . 1 . . . B 553 THR CA . 25677 1 869 . 2 2 55 55 THR CB C 13 68.194 0.140 . 1 . . . B 553 THR CB . 25677 1 870 . 2 2 55 55 THR CG2 C 13 21.300 0.000 . 1 . . . B 553 THR CG2 . 25677 1 871 . 2 2 55 55 THR N N 15 113.558 0.012 . 1 . . . B 553 THR N . 25677 1 872 . 2 2 56 56 THR H H 1 7.885 0.005 . 1 . . . B 554 THR H . 25677 1 873 . 2 2 56 56 THR HA H 1 3.821 0.018 . 1 . . . B 554 THR HA . 25677 1 874 . 2 2 56 56 THR HB H 1 4.289 0.008 . 1 . . . B 554 THR HB . 25677 1 875 . 2 2 56 56 THR HG21 H 1 1.163 0.006 . 1 . . . B 554 THR HG21 . 25677 1 876 . 2 2 56 56 THR HG22 H 1 1.163 0.006 . 1 . . . B 554 THR HG22 . 25677 1 877 . 2 2 56 56 THR HG23 H 1 1.163 0.006 . 1 . . . B 554 THR HG23 . 25677 1 878 . 2 2 56 56 THR C C 13 176.191 0.000 . 1 . . . B 554 THR C . 25677 1 879 . 2 2 56 56 THR CA C 13 66.787 0.112 . 1 . . . B 554 THR CA . 25677 1 880 . 2 2 56 56 THR CB C 13 67.549 0.054 . 1 . . . B 554 THR CB . 25677 1 881 . 2 2 56 56 THR CG2 C 13 22.554 0.076 . 1 . . . B 554 THR CG2 . 25677 1 882 . 2 2 56 56 THR N N 15 121.102 0.025 . 1 . . . B 554 THR N . 25677 1 883 . 2 2 57 57 VAL H H 1 7.925 0.010 . 1 . . . B 555 VAL H . 25677 1 884 . 2 2 57 57 VAL HA H 1 3.353 0.000 . 1 . . . B 555 VAL HA . 25677 1 885 . 2 2 57 57 VAL HB H 1 2.253 0.005 . 1 . . . B 555 VAL HB . 25677 1 886 . 2 2 57 57 VAL HG11 H 1 0.832 0.016 . 1 . . . B 555 VAL HG11 . 25677 1 887 . 2 2 57 57 VAL HG12 H 1 0.832 0.016 . 1 . . . B 555 VAL HG12 . 25677 1 888 . 2 2 57 57 VAL HG13 H 1 0.832 0.016 . 1 . . . B 555 VAL HG13 . 25677 1 889 . 2 2 57 57 VAL HG21 H 1 1.057 0.023 . 1 . . . B 555 VAL HG21 . 25677 1 890 . 2 2 57 57 VAL HG22 H 1 1.057 0.023 . 1 . . . B 555 VAL HG22 . 25677 1 891 . 2 2 57 57 VAL HG23 H 1 1.057 0.023 . 1 . . . B 555 VAL HG23 . 25677 1 892 . 2 2 57 57 VAL C C 13 177.317 0.000 . 1 . . . B 555 VAL C . 25677 1 893 . 2 2 57 57 VAL CA C 13 68.174 0.163 . 1 . . . B 555 VAL CA . 25677 1 894 . 2 2 57 57 VAL CB C 13 31.538 0.184 . 1 . . . B 555 VAL CB . 25677 1 895 . 2 2 57 57 VAL CG1 C 13 20.081 0.136 . 1 . . . B 555 VAL CG1 . 25677 1 896 . 2 2 57 57 VAL CG2 C 13 24.147 0.171 . 1 . . . B 555 VAL CG2 . 25677 1 897 . 2 2 57 57 VAL N N 15 122.612 0.016 . 1 . . . B 555 VAL N . 25677 1 898 . 2 2 58 58 ARG H H 1 8.314 0.007 . 1 . . . B 556 ARG H . 25677 1 899 . 2 2 58 58 ARG HA H 1 4.398 0.014 . 1 . . . B 556 ARG HA . 25677 1 900 . 2 2 58 58 ARG HB2 H 1 2.007 0.002 . 2 . . . B 556 ARG HB2 . 25677 1 901 . 2 2 58 58 ARG HB3 H 1 1.944 0.020 . 2 . . . B 556 ARG HB3 . 25677 1 902 . 2 2 58 58 ARG HG2 H 1 1.775 0.005 . 1 . . . B 556 ARG HG2 . 25677 1 903 . 2 2 58 58 ARG HD2 H 1 3.285 0.003 . 2 . . . B 556 ARG HD2 . 25677 1 904 . 2 2 58 58 ARG HD3 H 1 3.163 0.002 . 2 . . . B 556 ARG HD3 . 25677 1 905 . 2 2 58 58 ARG C C 13 180.010 0.000 . 1 . . . B 556 ARG C . 25677 1 906 . 2 2 58 58 ARG CA C 13 58.461 0.161 . 1 . . . B 556 ARG CA . 25677 1 907 . 2 2 58 58 ARG CB C 13 29.160 0.095 . 1 . . . B 556 ARG CB . 25677 1 908 . 2 2 58 58 ARG CG C 13 27.615 0.199 . 1 . . . B 556 ARG CG . 25677 1 909 . 2 2 58 58 ARG CD C 13 43.153 0.103 . 1 . . . B 556 ARG CD . 25677 1 910 . 2 2 58 58 ARG N N 15 118.546 0.031 . 1 . . . B 556 ARG N . 25677 1 911 . 2 2 59 59 LYS H H 1 7.730 0.013 . 1 . . . B 557 LYS H . 25677 1 912 . 2 2 59 59 LYS HA H 1 3.909 0.007 . 1 . . . B 557 LYS HA . 25677 1 913 . 2 2 59 59 LYS HB2 H 1 1.907 0.013 . 2 . . . B 557 LYS HB2 . 25677 1 914 . 2 2 59 59 LYS HB3 H 1 1.701 0.010 . 2 . . . B 557 LYS HB3 . 25677 1 915 . 2 2 59 59 LYS HG2 H 1 1.346 0.026 . 1 . . . B 557 LYS HG2 . 25677 1 916 . 2 2 59 59 LYS HD2 H 1 1.596 0.007 . 1 . . . B 557 LYS HD2 . 25677 1 917 . 2 2 59 59 LYS HE2 H 1 2.796 0.001 . 2 . . . B 557 LYS HE2 . 25677 1 918 . 2 2 59 59 LYS HE3 H 1 2.879 0.001 . 2 . . . B 557 LYS HE3 . 25677 1 919 . 2 2 59 59 LYS C C 13 178.833 0.000 . 1 . . . B 557 LYS C . 25677 1 920 . 2 2 59 59 LYS CA C 13 59.255 0.013 . 1 . . . B 557 LYS CA . 25677 1 921 . 2 2 59 59 LYS CB C 13 31.966 0.119 . 1 . . . B 557 LYS CB . 25677 1 922 . 2 2 59 59 LYS CG C 13 25.311 0.113 . 1 . . . B 557 LYS CG . 25677 1 923 . 2 2 59 59 LYS CD C 13 29.247 0.066 . 1 . . . B 557 LYS CD . 25677 1 924 . 2 2 59 59 LYS CE C 13 42.067 0.000 . 1 . . . B 557 LYS CE . 25677 1 925 . 2 2 59 59 LYS N N 15 121.113 0.012 . 1 . . . B 557 LYS N . 25677 1 926 . 2 2 60 60 LEU H H 1 8.277 0.005 . 1 . . . B 558 LEU H . 25677 1 927 . 2 2 60 60 LEU HA H 1 3.794 0.020 . 1 . . . B 558 LEU HA . 25677 1 928 . 2 2 60 60 LEU HB2 H 1 1.766 0.018 . 2 . . . B 558 LEU HB2 . 25677 1 929 . 2 2 60 60 LEU HB3 H 1 1.171 0.006 . 2 . . . B 558 LEU HB3 . 25677 1 930 . 2 2 60 60 LEU HG H 1 1.403 0.020 . 1 . . . B 558 LEU HG . 25677 1 931 . 2 2 60 60 LEU HD11 H 1 0.620 0.007 . 1 . . . B 558 LEU HD11 . 25677 1 932 . 2 2 60 60 LEU HD12 H 1 0.620 0.007 . 1 . . . B 558 LEU HD12 . 25677 1 933 . 2 2 60 60 LEU HD13 H 1 0.620 0.007 . 1 . . . B 558 LEU HD13 . 25677 1 934 . 2 2 60 60 LEU C C 13 178.695 0.000 . 1 . . . B 558 LEU C . 25677 1 935 . 2 2 60 60 LEU CA C 13 58.784 0.091 . 1 . . . B 558 LEU CA . 25677 1 936 . 2 2 60 60 LEU CB C 13 42.358 0.210 . 1 . . . B 558 LEU CB . 25677 1 937 . 2 2 60 60 LEU CG C 13 26.587 0.034 . 1 . . . B 558 LEU CG . 25677 1 938 . 2 2 60 60 LEU CD1 C 13 25.784 0.082 . 1 . . . B 558 LEU CD1 . 25677 1 939 . 2 2 60 60 LEU N N 15 120.645 0.014 . 1 . . . B 558 LEU N . 25677 1 940 . 2 2 61 61 GLN H H 1 8.490 0.003 . 1 . . . B 559 GLN H . 25677 1 941 . 2 2 61 61 GLN HA H 1 3.867 0.008 . 1 . . . B 559 GLN HA . 25677 1 942 . 2 2 61 61 GLN HG2 H 1 2.312 0.051 . 2 . . . B 559 GLN HG2 . 25677 1 943 . 2 2 61 61 GLN HG3 H 1 2.554 0.010 . 2 . . . B 559 GLN HG3 . 25677 1 944 . 2 2 61 61 GLN C C 13 179.335 0.000 . 1 . . . B 559 GLN C . 25677 1 945 . 2 2 61 61 GLN CA C 13 59.409 0.099 . 1 . . . B 559 GLN CA . 25677 1 946 . 2 2 61 61 GLN CB C 13 28.313 0.161 . 1 . . . B 559 GLN CB . 25677 1 947 . 2 2 61 61 GLN CG C 13 34.774 0.156 . 1 . . . B 559 GLN CG . 25677 1 948 . 2 2 61 61 GLN N N 15 115.941 0.026 . 1 . . . B 559 GLN N . 25677 1 949 . 2 2 62 62 SER H H 1 7.943 0.005 . 1 . . . B 560 SER H . 25677 1 950 . 2 2 62 62 SER HA H 1 4.245 0.033 . 1 . . . B 560 SER HA . 25677 1 951 . 2 2 62 62 SER C C 13 177.164 0.000 . 1 . . . B 560 SER C . 25677 1 952 . 2 2 62 62 SER CA C 13 61.599 0.092 . 1 . . . B 560 SER CA . 25677 1 953 . 2 2 62 62 SER CB C 13 62.503 0.199 . 1 . . . B 560 SER CB . 25677 1 954 . 2 2 62 62 SER N N 15 115.593 0.035 . 1 . . . B 560 SER N . 25677 1 955 . 2 2 63 63 TYR H H 1 7.910 0.007 . 1 . . . B 561 TYR H . 25677 1 956 . 2 2 63 63 TYR HA H 1 4.585 0.007 . 1 . . . B 561 TYR HA . 25677 1 957 . 2 2 63 63 TYR HB2 H 1 2.970 0.020 . 2 . . . B 561 TYR HB2 . 25677 1 958 . 2 2 63 63 TYR HB3 H 1 3.082 0.015 . 2 . . . B 561 TYR HB3 . 25677 1 959 . 2 2 63 63 TYR HD1 H 1 6.950 0.000 . 3 . . . B 561 TYR HD1 . 25677 1 960 . 2 2 63 63 TYR HD2 H 1 6.948 0.007 . 3 . . . B 561 TYR HD2 . 25677 1 961 . 2 2 63 63 TYR HE1 H 1 6.651 0.002 . 3 . . . B 561 TYR HE1 . 25677 1 962 . 2 2 63 63 TYR HE2 H 1 6.650 0.000 . 3 . . . B 561 TYR HE2 . 25677 1 963 . 2 2 63 63 TYR C C 13 178.212 0.000 . 1 . . . B 561 TYR C . 25677 1 964 . 2 2 63 63 TYR CA C 13 58.728 0.131 . 1 . . . B 561 TYR CA . 25677 1 965 . 2 2 63 63 TYR CB C 13 37.142 0.111 . 1 . . . B 561 TYR CB . 25677 1 966 . 2 2 63 63 TYR CD1 C 13 131.315 0.000 . 3 . . . B 561 TYR CD1 . 25677 1 967 . 2 2 63 63 TYR CD2 C 13 131.315 0.000 . 3 . . . B 561 TYR CD2 . 25677 1 968 . 2 2 63 63 TYR CE1 C 13 117.892 0.046 . 3 . . . B 561 TYR CE1 . 25677 1 969 . 2 2 63 63 TYR CE2 C 13 117.892 0.046 . 3 . . . B 561 TYR CE2 . 25677 1 970 . 2 2 63 63 TYR N N 15 121.151 0.012 . 1 . . . B 561 TYR N . 25677 1 971 . 2 2 64 64 LEU H H 1 7.672 0.006 . 1 . . . B 562 LEU H . 25677 1 972 . 2 2 64 64 LEU HA H 1 4.197 0.012 . 1 . . . B 562 LEU HA . 25677 1 973 . 2 2 64 64 LEU HB2 H 1 1.828 0.012 . 2 . . . B 562 LEU HB2 . 25677 1 974 . 2 2 64 64 LEU HB3 H 1 1.608 0.015 . 2 . . . B 562 LEU HB3 . 25677 1 975 . 2 2 64 64 LEU HG H 1 1.812 0.011 . 1 . . . B 562 LEU HG . 25677 1 976 . 2 2 64 64 LEU HD11 H 1 0.821 0.020 . 1 . . . B 562 LEU HD11 . 25677 1 977 . 2 2 64 64 LEU HD12 H 1 0.821 0.020 . 1 . . . B 562 LEU HD12 . 25677 1 978 . 2 2 64 64 LEU HD13 H 1 0.821 0.020 . 1 . . . B 562 LEU HD13 . 25677 1 979 . 2 2 64 64 LEU HD21 H 1 0.819 0.006 . 1 . . . B 562 LEU HD21 . 25677 1 980 . 2 2 64 64 LEU HD22 H 1 0.819 0.006 . 1 . . . B 562 LEU HD22 . 25677 1 981 . 2 2 64 64 LEU HD23 H 1 0.819 0.006 . 1 . . . B 562 LEU HD23 . 25677 1 982 . 2 2 64 64 LEU C C 13 178.138 0.000 . 1 . . . B 562 LEU C . 25677 1 983 . 2 2 64 64 LEU CA C 13 55.759 0.263 . 1 . . . B 562 LEU CA . 25677 1 984 . 2 2 64 64 LEU CB C 13 41.428 0.178 . 1 . . . B 562 LEU CB . 25677 1 985 . 2 2 64 64 LEU CG C 13 27.226 0.165 . 1 . . . B 562 LEU CG . 25677 1 986 . 2 2 64 64 LEU CD1 C 13 23.845 0.062 . 1 . . . B 562 LEU CD1 . 25677 1 987 . 2 2 64 64 LEU CD2 C 13 26.281 0.000 . 1 . . . B 562 LEU CD2 . 25677 1 988 . 2 2 64 64 LEU N N 15 117.443 0.016 . 1 . . . B 562 LEU N . 25677 1 989 . 2 2 65 65 GLU H H 1 7.735 0.004 . 1 . . . B 563 GLU H . 25677 1 990 . 2 2 65 65 GLU HA H 1 4.267 0.009 . 1 . . . B 563 GLU HA . 25677 1 991 . 2 2 65 65 GLU HB2 H 1 2.117 0.006 . 2 . . . B 563 GLU HB2 . 25677 1 992 . 2 2 65 65 GLU HB3 H 1 1.869 0.026 . 2 . . . B 563 GLU HB3 . 25677 1 993 . 2 2 65 65 GLU HG2 H 1 2.169 0.000 . 2 . . . B 563 GLU HG2 . 25677 1 994 . 2 2 65 65 GLU HG3 H 1 2.353 0.008 . 2 . . . B 563 GLU HG3 . 25677 1 995 . 2 2 65 65 GLU C C 13 177.399 0.000 . 1 . . . B 563 GLU C . 25677 1 996 . 2 2 65 65 GLU CA C 13 57.642 0.107 . 1 . . . B 563 GLU CA . 25677 1 997 . 2 2 65 65 GLU CB C 13 29.794 0.147 . 1 . . . B 563 GLU CB . 25677 1 998 . 2 2 65 65 GLU CG C 13 35.785 0.181 . 1 . . . B 563 GLU CG . 25677 1 999 . 2 2 65 65 GLU N N 15 119.832 0.017 . 1 . . . B 563 GLU N . 25677 1 1000 . 2 2 66 66 THR H H 1 7.952 0.004 . 1 . . . B 564 THR H . 25677 1 1001 . 2 2 66 66 THR HA H 1 4.418 0.016 . 1 . . . B 564 THR HA . 25677 1 1002 . 2 2 66 66 THR HB H 1 4.368 0.007 . 1 . . . B 564 THR HB . 25677 1 1003 . 2 2 66 66 THR HG21 H 1 1.262 0.007 . 1 . . . B 564 THR HG21 . 25677 1 1004 . 2 2 66 66 THR HG22 H 1 1.262 0.007 . 1 . . . B 564 THR HG22 . 25677 1 1005 . 2 2 66 66 THR HG23 H 1 1.262 0.007 . 1 . . . B 564 THR HG23 . 25677 1 1006 . 2 2 66 66 THR C C 13 174.963 0.000 . 1 . . . B 564 THR C . 25677 1 1007 . 2 2 66 66 THR CA C 13 62.136 0.165 . 1 . . . B 564 THR CA . 25677 1 1008 . 2 2 66 66 THR CB C 13 69.558 0.146 . 1 . . . B 564 THR CB . 25677 1 1009 . 2 2 66 66 THR CG2 C 13 21.383 0.158 . 1 . . . B 564 THR CG2 . 25677 1 1010 . 2 2 66 66 THR N N 15 112.143 0.011 . 1 . . . B 564 THR N . 25677 1 1011 . 2 2 67 67 SER H H 1 8.069 0.005 . 1 . . . B 565 SER H . 25677 1 1012 . 2 2 67 67 SER HA H 1 4.433 0.008 . 1 . . . B 565 SER HA . 25677 1 1013 . 2 2 67 67 SER HB2 H 1 3.906 0.009 . 1 . . . B 565 SER HB2 . 25677 1 1014 . 2 2 67 67 SER C C 13 175.064 0.000 . 1 . . . B 565 SER C . 25677 1 1015 . 2 2 67 67 SER CA C 13 58.820 0.149 . 1 . . . B 565 SER CA . 25677 1 1016 . 2 2 67 67 SER CB C 13 63.938 0.123 . 1 . . . B 565 SER CB . 25677 1 1017 . 2 2 67 67 SER N N 15 117.640 0.024 . 1 . . . B 565 SER N . 25677 1 1018 . 2 2 68 68 GLY H H 1 8.564 0.008 . 1 . . . B 566 GLY H . 25677 1 1019 . 2 2 68 68 GLY HA2 H 1 4.060 0.000 . 2 . . . B 566 GLY HA2 . 25677 1 1020 . 2 2 68 68 GLY HA3 H 1 4.046 0.007 . 2 . . . B 566 GLY HA3 . 25677 1 1021 . 2 2 68 68 GLY C C 13 174.423 0.000 . 1 . . . B 566 GLY C . 25677 1 1022 . 2 2 68 68 GLY CA C 13 45.536 0.019 . 1 . . . B 566 GLY CA . 25677 1 1023 . 2 2 68 68 GLY N N 15 111.217 0.018 . 1 . . . B 566 GLY N . 25677 1 1024 . 2 2 69 69 THR H H 1 8.046 0.007 . 1 . . . B 567 THR H . 25677 1 1025 . 2 2 69 69 THR HA H 1 4.421 0.012 . 1 . . . B 567 THR HA . 25677 1 1026 . 2 2 69 69 THR C C 13 173.973 0.000 . 1 . . . B 567 THR C . 25677 1 1027 . 2 2 69 69 THR CA C 13 61.682 0.059 . 1 . . . B 567 THR CA . 25677 1 1028 . 2 2 69 69 THR CB C 13 70.039 0.047 . 1 . . . B 567 THR CB . 25677 1 1029 . 2 2 69 69 THR CG2 C 13 21.479 0.000 . 1 . . . B 567 THR CG2 . 25677 1 1030 . 2 2 69 69 THR N N 15 113.096 0.010 . 1 . . . B 567 THR N . 25677 1 1031 . 2 2 70 70 SER H H 1 8.021 0.004 . 1 . . . B 568 SER H . 25677 1 1032 . 2 2 70 70 SER HA H 1 4.269 0.006 . 1 . . . B 568 SER HA . 25677 1 1033 . 2 2 70 70 SER HB2 H 1 3.842 0.014 . 1 . . . B 568 SER HB2 . 25677 1 1034 . 2 2 70 70 SER CA C 13 59.952 0.114 . 1 . . . B 568 SER CA . 25677 1 1035 . 2 2 70 70 SER CB C 13 64.669 0.142 . 1 . . . B 568 SER CB . 25677 1 1036 . 2 2 70 70 SER N N 15 123.725 0.007 . 1 . . . B 568 SER N . 25677 1 stop_ save_