data_17475 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17475 _Entry.Title ; Structural basis of p63a SAM domain mutants involved in AEC syndrome ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-18 _Entry.Accession_date 2011-02-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 A. Sathyamurthy . . . 17475 2 S. Freund . M.V. . 17475 3 C. Johnson . M. . 17475 4 Mark Allen . D. . 17475 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' . 17475 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . AllenGroup . 17475 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '5-helix bundle' . 17475 'AEC syndrome' . 17475 APOPTOSIS . 17475 MUTATIO . 17475 mutations . 17475 p53 . 17475 p63 . 17475 p73 . 17475 'sterile alpha motif' . 17475 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17475 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 157 17475 '15N chemical shifts' 75 17475 '1H chemical shifts' 340 17475 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-03-09 2011-02-18 update BMRB 'update entry citation' 17475 1 . . 2011-06-01 2011-02-18 original author 'original release' 17475 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2Y9T 'BMRB Entry Tracking System' 17475 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17475 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21615690 _Citation.Full_citation . _Citation.Title 'Structural basis of p63 SAM domain mutants involved in AEC syndrome.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 278 _Citation.Journal_issue 15 _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 2680 _Citation.Page_last 2688 _Citation.Year 2011 _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.Entry_ID _Citation_author.Citation_ID 1 Aruna Sathyamurthy . . . 17475 1 2 Stefan Freund . M.V. . 17475 1 3 Christopher Johnson . M. . 17475 1 4 Mark Allen . D. . 17475 1 5 Mark Bycroft . . . 17475 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17475 _Assembly.ID 1 _Assembly.Name 'Structural basis of p63a SAM domain mutants involved in AEC syndrome' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 9321.517 _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 'TUMOR PROTEIN 63' 1 $TUMOR_PROTEIN_63 A . yes native no no . . . 17475 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TUMOR_PROTEIN_63 _Entity.Sf_category entity _Entity.Sf_framecode TUMOR_PROTEIN_63 _Entity.Entry_ID 17475 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TUMOR_PROTEIN_63 _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 ; GSYPTDCSIVSFLARLGCSS CLDYFTTQGLTTIYQIEHYS MDDLASLKIPEQFRHAIWKG ILDHRQLHEFSSPSHLLRTP SS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'SAM DOMAIN, RESIDUES 545-611' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9321.517 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1 yes UNP P63_HUMAN . Q9H3D4 . . . "Gly and Ser and the N-terminus are from the fusion tag" . . . . . . . . . . 17475 1 2 no PDB 2Y9T . "Structural Basis Of P63a Sam Domain Mutants Involved In Aec Syndrome" . . . . . 100.00 82 100.00 100.00 2.66e-52 . . . . 17475 1 3 no PDB 2Y9U . "Structural Basis Of P63a Sam Domain Mutants Involved In Aec Syndrome" . . . . . 81.71 69 100.00 100.00 4.97e-41 . . . . 17475 1 4 no DBJ BAA32432 . "p73H [Mus musculus]" . . . . . 96.34 586 97.47 98.73 1.48e-46 . . . . 17475 1 5 no DBJ BAA32433 . "p73H [Homo sapiens]" . . . . . 97.56 586 100.00 100.00 3.49e-48 . . . . 17475 1 6 no DBJ BAA32593 . "p51B [Homo sapiens]" . . . . . 97.56 641 98.75 98.75 2.86e-47 . . . . 17475 1 7 no DBJ BAB20591 . "delta N p73L [Homo sapiens]" . . . . . 97.56 501 100.00 100.00 1.90e-48 . . . . 17475 1 8 no DBJ BAE23286 . "unnamed protein product [Mus musculus]" . . . . . 96.34 582 97.47 98.73 1.29e-46 . . . . 17475 1 9 no EMBL CAA76562 . "KET protein [Homo sapiens]" . . . . . 97.56 680 100.00 100.00 1.42e-47 . . . . 17475 1 10 no EMBL CAB88216 . "TA2 KET alpha [Rattus norvegicus]" . . . . . 96.34 680 97.47 98.73 5.19e-46 . . . . 17475 1 11 no EMBL CAC37098 . "TA1 KET alpha protein [Rattus norvegicus]" . . . . . 96.34 663 97.47 98.73 4.56e-46 . . . . 17475 1 12 no EMBL CAC37099 . "DN KET alpha protein [Rattus norvegicus]" . . . . . 96.34 586 97.47 98.73 1.48e-46 . . . . 17475 1 13 no GB AAC43038 . "CUSP [Homo sapiens]" . . . . . 97.56 586 100.00 100.00 3.49e-48 . . . . 17475 1 14 no GB AAC62635 . "TA p63 alpha [Homo sapiens]" . . . . . 97.56 641 100.00 100.00 8.37e-48 . . . . 17475 1 15 no GB AAC62636 . "DN p63 alpha [Homo sapiens]" . . . . . 97.56 586 100.00 100.00 3.49e-48 . . . . 17475 1 16 no GB AAC62641 . "TA*p63 alpha [Mus musculus]" . . . . . 96.34 680 97.47 98.73 4.84e-46 . . . . 17475 1 17 no GB AAC62644 . "DN p63 alpha [Mus musculus]" . . . . . 96.34 586 97.47 98.73 1.48e-46 . . . . 17475 1 18 no REF NP_001108452 . "tumor protein 63 isoform 4 [Homo sapiens]" . . . . . 97.56 586 100.00 100.00 3.49e-48 . . . . 17475 1 19 no REF NP_001120731 . "tumor protein 63 isoform a [Mus musculus]" . . . . . 96.34 680 97.47 98.73 4.84e-46 . . . . 17475 1 20 no REF NP_001120736 . "tumor protein 63 isoform e [Mus musculus]" . . . . . 96.34 582 97.47 98.73 1.29e-46 . . . . 17475 1 21 no REF NP_001120814 . "tumor protein 63 isoform d [Rattus norvegicus]" . . . . . 96.34 586 97.47 98.73 1.48e-46 . . . . 17475 1 22 no REF NP_003713 . "tumor protein 63 isoform 1 [Homo sapiens]" . . . . . 97.56 680 100.00 100.00 1.49e-47 . . . . 17475 1 23 no SP O88898 . "RecName: Full=Tumor protein 63; Short=p63; AltName: Full=Transformation-related protein 63; Short=TP63; AltName: Full=Tumor pro" . . . . . 96.34 680 97.47 98.73 4.84e-46 . . . . 17475 1 24 no SP Q9H3D4 . "RecName: Full=Tumor protein 63; Short=p63; AltName: Full=Chronic ulcerative stomatitis protein; Short=CUSP; AltName: Full=Kerat" . . . . . 97.56 680 100.00 100.00 1.49e-47 . . . . 17475 1 25 no SP Q9JJP6 . "RecName: Full=Tumor protein 63; Short=p63; AltName: Full=Keratinocyte transcription factor KET; AltName: Full=Transformation-re" . . . . . 96.34 680 97.47 98.73 5.19e-46 . . . . 17475 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 . GLY . 17475 1 2 . SER . 17475 1 3 . TYR . 17475 1 4 . PRO . 17475 1 5 . THR . 17475 1 6 . ASP . 17475 1 7 . CYS . 17475 1 8 . SER . 17475 1 9 . ILE . 17475 1 10 . VAL . 17475 1 11 . SER . 17475 1 12 . PHE . 17475 1 13 . LEU . 17475 1 14 . ALA . 17475 1 15 . ARG . 17475 1 16 . LEU . 17475 1 17 . GLY . 17475 1 18 . CYS . 17475 1 19 . SER . 17475 1 20 . SER . 17475 1 21 . CYS . 17475 1 22 . LEU . 17475 1 23 . ASP . 17475 1 24 . TYR . 17475 1 25 . PHE . 17475 1 26 . THR . 17475 1 27 . THR . 17475 1 28 . GLN . 17475 1 29 . GLY . 17475 1 30 . LEU . 17475 1 31 . THR . 17475 1 32 . THR . 17475 1 33 . ILE . 17475 1 34 . TYR . 17475 1 35 . GLN . 17475 1 36 . ILE . 17475 1 37 . GLU . 17475 1 38 . HIS . 17475 1 39 . TYR . 17475 1 40 . SER . 17475 1 41 . MET . 17475 1 42 . ASP . 17475 1 43 . ASP . 17475 1 44 . LEU . 17475 1 45 . ALA . 17475 1 46 . SER . 17475 1 47 . LEU . 17475 1 48 . LYS . 17475 1 49 . ILE . 17475 1 50 . PRO . 17475 1 51 . GLU . 17475 1 52 . GLN . 17475 1 53 . PHE . 17475 1 54 . ARG . 17475 1 55 . HIS . 17475 1 56 . ALA . 17475 1 57 . ILE . 17475 1 58 . TRP . 17475 1 59 . LYS . 17475 1 60 . GLY . 17475 1 61 . ILE . 17475 1 62 . LEU . 17475 1 63 . ASP . 17475 1 64 . HIS . 17475 1 65 . ARG . 17475 1 66 . GLN . 17475 1 67 . LEU . 17475 1 68 . HIS . 17475 1 69 . GLU . 17475 1 70 . PHE . 17475 1 71 . SER . 17475 1 72 . SER . 17475 1 73 . PRO . 17475 1 74 . SER . 17475 1 75 . HIS . 17475 1 76 . LEU . 17475 1 77 . LEU . 17475 1 78 . ARG . 17475 1 79 . THR . 17475 1 80 . PRO . 17475 1 81 . SER . 17475 1 82 . SER . 17475 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17475 1 . SER 2 2 17475 1 . TYR 3 3 17475 1 . PRO 4 4 17475 1 . THR 5 5 17475 1 . ASP 6 6 17475 1 . CYS 7 7 17475 1 . SER 8 8 17475 1 . ILE 9 9 17475 1 . VAL 10 10 17475 1 . SER 11 11 17475 1 . PHE 12 12 17475 1 . LEU 13 13 17475 1 . ALA 14 14 17475 1 . ARG 15 15 17475 1 . LEU 16 16 17475 1 . GLY 17 17 17475 1 . CYS 18 18 17475 1 . SER 19 19 17475 1 . SER 20 20 17475 1 . CYS 21 21 17475 1 . LEU 22 22 17475 1 . ASP 23 23 17475 1 . TYR 24 24 17475 1 . PHE 25 25 17475 1 . THR 26 26 17475 1 . THR 27 27 17475 1 . GLN 28 28 17475 1 . GLY 29 29 17475 1 . LEU 30 30 17475 1 . THR 31 31 17475 1 . THR 32 32 17475 1 . ILE 33 33 17475 1 . TYR 34 34 17475 1 . GLN 35 35 17475 1 . ILE 36 36 17475 1 . GLU 37 37 17475 1 . HIS 38 38 17475 1 . TYR 39 39 17475 1 . SER 40 40 17475 1 . MET 41 41 17475 1 . ASP 42 42 17475 1 . ASP 43 43 17475 1 . LEU 44 44 17475 1 . ALA 45 45 17475 1 . SER 46 46 17475 1 . LEU 47 47 17475 1 . LYS 48 48 17475 1 . ILE 49 49 17475 1 . PRO 50 50 17475 1 . GLU 51 51 17475 1 . GLN 52 52 17475 1 . PHE 53 53 17475 1 . ARG 54 54 17475 1 . HIS 55 55 17475 1 . ALA 56 56 17475 1 . ILE 57 57 17475 1 . TRP 58 58 17475 1 . LYS 59 59 17475 1 . GLY 60 60 17475 1 . ILE 61 61 17475 1 . LEU 62 62 17475 1 . ASP 63 63 17475 1 . HIS 64 64 17475 1 . ARG 65 65 17475 1 . GLN 66 66 17475 1 . LEU 67 67 17475 1 . HIS 68 68 17475 1 . GLU 69 69 17475 1 . PHE 70 70 17475 1 . SER 71 71 17475 1 . SER 72 72 17475 1 . PRO 73 73 17475 1 . SER 74 74 17475 1 . HIS 75 75 17475 1 . LEU 76 76 17475 1 . LEU 77 77 17475 1 . ARG 78 78 17475 1 . THR 79 79 17475 1 . PRO 80 80 17475 1 . SER 81 81 17475 1 . SER 82 82 17475 1 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 17475 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $TUMOR_PROTEIN_63 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17475 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 17475 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $TUMOR_PROTEIN_63 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli C41 . . . . . . . . . . . . 'modified pRSETa' . . na . . . . . . 17475 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17475 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% water/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TUMOR PROTEIN 63' '[U-13C; U-15N]' . . 1 $TUMOR_PROTEIN_63 . . 1.5 . . mM . . . . 17475 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 17475 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17475 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17475 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 17475 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [6.5], temp [298], pressure [0.0], ionStrength [150.0]' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150.000 . mM 17475 1 pH 6.500 . pH 17475 1 pressure 1 . atm 17475 1 temperature 298.000 . K 17475 1 stop_ save_ ############################ # Computer software used # ############################ save_Ansig3.3 _Software.Sf_category software _Software.Sf_framecode Ansig3.3 _Software.Entry_ID 17475 _Software.ID 1 _Software.Name Ansig3.3 _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 17475 1 stop_ save_ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 17475 _Software.ID 2 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBe . . 17475 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17475 _Software.ID 3 _Software.Name CNS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17475 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 17475 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17475 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17475 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17475 _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 Bruker Avance . 800 . . . 17475 1 2 spectrometer_2 Bruker Avance . 600 . . . 17475 1 3 spectrometer_3 Bruker Avance . 500 . . . 17475 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 17475 _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 NOESY' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17475 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17475 1 3 'DQF COSY' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17475 1 4 'HSQC (13C and 15N)' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17475 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17475 1 6 CBCACONH no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17475 1 7 CCCONH no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17475 1 8 HNCACO no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17475 1 9 HNCO no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17475 1 10 HNHB no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17475 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 17475 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . 1 $entry_citation . . 1 $entry_citation 17475 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 17475 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/2y9t/ebi/nmr.data.csh' _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 NOESY' 1 $sample_1 solution 17475 1 2 '2D TOCSY' 1 $sample_1 solution 17475 1 3 'DQF COSY' 1 $sample_1 solution 17475 1 4 'HSQC (13C and 15N)' 1 $sample_1 solution 17475 1 5 '3D HNCACB' 1 $sample_1 solution 17475 1 6 CBCACONH 1 $sample_1 solution 17475 1 7 CCCONH 1 $sample_1 solution 17475 1 8 HNCACO 1 $sample_1 solution 17475 1 9 HNCO 1 $sample_1 solution 17475 1 10 HNHB 1 $sample_1 solution 17475 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 2 2 SER H H 1 7.783 0.001 . 1 . 2 . . 2 SER H . 17475 1 2 . 1 1 2 2 SER HA H 1 4.102 0.001 . 1 . 4 . . 2 SER HA . 17475 1 3 . 1 1 2 2 SER HB2 H 1 3.889 0.001 . 2 . 7 . . 2 SER HB2 . 17475 1 4 . 1 1 2 2 SER HB3 H 1 3.991 0.001 . 2 . 8 . . 2 SER HB3 . 17475 1 5 . 1 1 2 2 SER CA C 13 58.500 0.010 . 1 . 3 . . 2 SER CA . 17475 1 6 . 1 1 2 2 SER CB C 13 63.960 0.010 . 1 . 6 . . 2 SER CB . 17475 1 7 . 1 1 2 2 SER N N 15 126.720 0.010 . 1 . 1 . . 2 SER N . 17475 1 8 . 1 1 3 3 TYR H H 1 8.275 0.001 . 1 . 10 . . 3 TYR H . 17475 1 9 . 1 1 3 3 TYR HA H 1 4.788 0.001 . 1 . 12 . . 3 TYR HA . 17475 1 10 . 1 1 3 3 TYR HB2 H 1 3.053 0.001 . 2 . 15 . . 3 TYR HB2 . 17475 1 11 . 1 1 3 3 TYR HB3 H 1 2.840 0.001 . 2 . 16 . . 3 TYR HB3 . 17475 1 12 . 1 1 3 3 TYR CA C 13 56.190 0.010 . 1 . 11 . . 3 TYR CA . 17475 1 13 . 1 1 3 3 TYR CB C 13 38.600 0.010 . 1 . 14 . . 3 TYR CB . 17475 1 14 . 1 1 3 3 TYR N N 15 122.800 0.010 . 1 . 9 . . 3 TYR N . 17475 1 15 . 1 1 4 4 PRO HA H 1 4.491 0.001 . 1 . 20 . . 4 PRO HA . 17475 1 16 . 1 1 4 4 PRO HD2 H 1 3.727 0.001 . 2 . 23 . . 4 PRO HD2 . 17475 1 17 . 1 1 4 4 PRO HD3 H 1 3.458 0.001 . 2 . 24 . . 4 PRO HD3 . 17475 1 18 . 1 1 4 4 PRO CA C 13 62.680 0.010 . 1 . 19 . . 4 PRO CA . 17475 1 19 . 1 1 4 4 PRO CB C 13 32.240 0.010 . 1 . 22 . . 4 PRO CB . 17475 1 20 . 1 1 5 5 THR H H 1 8.227 0.001 . 1 . 28 . . 5 THR H . 17475 1 21 . 1 1 5 5 THR HA H 1 4.255 0.001 . 1 . 30 . . 5 THR HA . 17475 1 22 . 1 1 5 5 THR HB H 1 4.251 0.001 . 1 . 33 . . 5 THR HB . 17475 1 23 . 1 1 5 5 THR CA C 13 62.830 0.010 . 1 . 29 . . 5 THR CA . 17475 1 24 . 1 1 5 5 THR CB C 13 69.620 0.010 . 1 . 32 . . 5 THR CB . 17475 1 25 . 1 1 5 5 THR N N 15 114.030 0.010 . 1 . 27 . . 5 THR N . 17475 1 26 . 1 1 6 6 ASP H H 1 8.219 0.001 . 1 . 36 . . 6 ASP H . 17475 1 27 . 1 1 6 6 ASP HA H 1 4.736 0.001 . 1 . 38 . . 6 ASP HA . 17475 1 28 . 1 1 6 6 ASP HB2 H 1 2.706 0.001 . 2 . 41 . . 6 ASP HB2 . 17475 1 29 . 1 1 6 6 ASP HB3 H 1 2.829 0.001 . 2 . 42 . . 6 ASP HB3 . 17475 1 30 . 1 1 6 6 ASP CA C 13 54.130 0.010 . 1 . 37 . . 6 ASP CA . 17475 1 31 . 1 1 6 6 ASP CB C 13 41.060 0.010 . 1 . 40 . . 6 ASP CB . 17475 1 32 . 1 1 6 6 ASP N N 15 121.730 0.010 . 1 . 35 . . 6 ASP N . 17475 1 33 . 1 1 7 7 CYS H H 1 8.535 0.001 . 1 . 44 . . 7 CYS H . 17475 1 34 . 1 1 7 7 CYS HA H 1 4.560 0.001 . 1 . 46 . . 7 CYS HA . 17475 1 35 . 1 1 7 7 CYS HB2 H 1 2.860 0.001 . 2 . 49 . . 7 CYS HB2 . 17475 1 36 . 1 1 7 7 CYS HB3 H 1 3.001 0.001 . 2 . 50 . . 7 CYS HB3 . 17475 1 37 . 1 1 7 7 CYS CA C 13 57.850 0.010 . 1 . 45 . . 7 CYS CA . 17475 1 38 . 1 1 7 7 CYS CB C 13 28.400 0.010 . 1 . 48 . . 7 CYS CB . 17475 1 39 . 1 1 7 7 CYS N N 15 120.300 0.010 . 1 . 43 . . 7 CYS N . 17475 1 40 . 1 1 8 8 SER H H 1 8.678 0.001 . 1 . 52 . . 8 SER H . 17475 1 41 . 1 1 8 8 SER HA H 1 4.428 0.001 . 1 . 54 . . 8 SER HA . 17475 1 42 . 1 1 8 8 SER HB2 H 1 4.149 0.001 . 2 . 57 . . 8 SER HB2 . 17475 1 43 . 1 1 8 8 SER HB3 H 1 4.303 0.001 . 2 . 58 . . 8 SER HB3 . 17475 1 44 . 1 1 8 8 SER CA C 13 58.940 0.010 . 1 . 53 . . 8 SER CA . 17475 1 45 . 1 1 8 8 SER CB C 13 64.320 0.010 . 1 . 56 . . 8 SER CB . 17475 1 46 . 1 1 8 8 SER N N 15 119.210 0.010 . 1 . 51 . . 8 SER N . 17475 1 47 . 1 1 9 9 ILE H H 1 8.093 0.001 . 1 . 60 . . 9 ILE H . 17475 1 48 . 1 1 9 9 ILE HA H 1 3.505 0.001 . 1 . 62 . . 9 ILE HA . 17475 1 49 . 1 1 9 9 ILE HB H 1 1.322 0.001 . 1 . 65 . . 9 ILE HB . 17475 1 50 . 1 1 9 9 ILE HG12 H 1 0.872 0.001 . 2 . 66 . . 9 ILE HG12 . 17475 1 51 . 1 1 9 9 ILE HG13 H 1 0.842 0.001 . 2 . 67 . . 9 ILE HG13 . 17475 1 52 . 1 1 9 9 ILE CA C 13 64.100 0.010 . 1 . 61 . . 9 ILE CA . 17475 1 53 . 1 1 9 9 ILE CB C 13 37.370 0.010 . 1 . 64 . . 9 ILE CB . 17475 1 54 . 1 1 9 9 ILE N N 15 124.170 0.010 . 1 . 59 . . 9 ILE N . 17475 1 55 . 1 1 10 10 VAL H H 1 8.122 0.001 . 1 . 71 . . 10 VAL H . 17475 1 56 . 1 1 10 10 VAL HA H 1 3.589 0.001 . 1 . 73 . . 10 VAL HA . 17475 1 57 . 1 1 10 10 VAL HB H 1 1.984 0.001 . 1 . 76 . . 10 VAL HB . 17475 1 58 . 1 1 10 10 VAL CA C 13 66.500 0.010 . 1 . 72 . . 10 VAL CA . 17475 1 59 . 1 1 10 10 VAL CB C 13 31.890 0.010 . 1 . 75 . . 10 VAL CB . 17475 1 60 . 1 1 10 10 VAL N N 15 119.800 0.010 . 1 . 70 . . 10 VAL N . 17475 1 61 . 1 1 11 11 SER H H 1 7.811 0.001 . 1 . 80 . . 11 SER H . 17475 1 62 . 1 1 11 11 SER HA H 1 4.168 0.001 . 1 . 82 . . 11 SER HA . 17475 1 63 . 1 1 11 11 SER HB2 H 1 3.779 0.001 . 2 . 85 . . 11 SER HB2 . 17475 1 64 . 1 1 11 11 SER HB3 H 1 3.802 0.001 . 2 . 86 . . 11 SER HB3 . 17475 1 65 . 1 1 11 11 SER CA C 13 61.280 0.010 . 1 . 81 . . 11 SER CA . 17475 1 66 . 1 1 11 11 SER CB C 13 62.060 0.010 . 1 . 84 . . 11 SER CB . 17475 1 67 . 1 1 11 11 SER N N 15 117.070 0.010 . 1 . 79 . . 11 SER N . 17475 1 68 . 1 1 12 12 PHE H H 1 7.542 0.001 . 1 . 88 . . 12 PHE H . 17475 1 69 . 1 1 12 12 PHE HA H 1 4.173 0.001 . 1 . 90 . . 12 PHE HA . 17475 1 70 . 1 1 12 12 PHE HB2 H 1 2.884 0.001 . 1 . 93 . . 12 PHE HB2 . 17475 1 71 . 1 1 12 12 PHE HB3 H 1 3.011 0.001 . 1 . 94 . . 12 PHE HB3 . 17475 1 72 . 1 1 12 12 PHE HZ H 1 7.176 0.001 . 1 . 95 . . 12 PHE HZ . 17475 1 73 . 1 1 12 12 PHE CA C 13 59.990 0.010 . 1 . 89 . . 12 PHE CA . 17475 1 74 . 1 1 12 12 PHE CB C 13 39.700 0.010 . 1 . 92 . . 12 PHE CB . 17475 1 75 . 1 1 12 12 PHE N N 15 123.940 0.010 . 1 . 87 . . 12 PHE N . 17475 1 76 . 1 1 13 13 LEU H H 1 8.617 0.001 . 1 . 99 . . 13 LEU H . 17475 1 77 . 1 1 13 13 LEU HA H 1 3.468 0.001 . 1 . 101 . . 13 LEU HA . 17475 1 78 . 1 1 13 13 LEU HB2 H 1 0.823 0.001 . 1 . 104 . . 13 LEU HB2 . 17475 1 79 . 1 1 13 13 LEU HB3 H 1 1.741 0.001 . 1 . 105 . . 13 LEU HB3 . 17475 1 80 . 1 1 13 13 LEU HG H 1 1.803 0.001 . 1 . 106 . . 13 LEU HG . 17475 1 81 . 1 1 13 13 LEU CA C 13 57.090 0.010 . 1 . 100 . . 13 LEU CA . 17475 1 82 . 1 1 13 13 LEU CB C 13 40.420 0.010 . 1 . 103 . . 13 LEU CB . 17475 1 83 . 1 1 13 13 LEU N N 15 114.900 0.010 . 1 . 98 . . 13 LEU N . 17475 1 84 . 1 1 14 14 ALA H H 1 7.751 0.001 . 1 . 110 . . 14 ALA H . 17475 1 85 . 1 1 14 14 ALA HA H 1 4.114 0.001 . 1 . 112 . . 14 ALA HA . 17475 1 86 . 1 1 14 14 ALA CA C 13 55.190 0.010 . 1 . 111 . . 14 ALA CA . 17475 1 87 . 1 1 14 14 ALA CB C 13 17.880 0.010 . 1 . 114 . . 14 ALA CB . 17475 1 88 . 1 1 14 14 ALA N N 15 121.640 0.010 . 1 . 109 . . 14 ALA N . 17475 1 89 . 1 1 15 15 ARG H H 1 7.745 0.001 . 1 . 117 . . 15 ARG H . 17475 1 90 . 1 1 15 15 ARG HA H 1 4.040 0.001 . 1 . 119 . . 15 ARG HA . 17475 1 91 . 1 1 15 15 ARG HB2 H 1 1.928 0.001 . 2 . 122 . . 15 ARG HB2 . 17475 1 92 . 1 1 15 15 ARG HB3 H 1 1.843 0.001 . 2 . 123 . . 15 ARG HB3 . 17475 1 93 . 1 1 15 15 ARG HG2 H 1 1.740 0.001 . 2 . 124 . . 15 ARG HG2 . 17475 1 94 . 1 1 15 15 ARG HG3 H 1 1.644 0.001 . 2 . 125 . . 15 ARG HG3 . 17475 1 95 . 1 1 15 15 ARG HD2 H 1 3.216 0.001 . 2 . 126 . . 15 ARG HD2 . 17475 1 96 . 1 1 15 15 ARG HD3 H 1 3.178 0.001 . 2 . 127 . . 15 ARG HD3 . 17475 1 97 . 1 1 15 15 ARG HE H 1 7.183 0.001 . 1 . 128 . . 15 ARG HE . 17475 1 98 . 1 1 15 15 ARG CA C 13 59.120 0.010 . 1 . 118 . . 15 ARG CA . 17475 1 99 . 1 1 15 15 ARG CB C 13 30.020 0.010 . 1 . 121 . . 15 ARG CB . 17475 1 100 . 1 1 15 15 ARG N N 15 118.470 0.010 . 1 . 116 . . 15 ARG N . 17475 1 101 . 1 1 16 16 LEU H H 1 6.936 0.001 . 1 . 130 . . 16 LEU H . 17475 1 102 . 1 1 16 16 LEU HA H 1 4.257 0.001 . 1 . 132 . . 16 LEU HA . 17475 1 103 . 1 1 16 16 LEU HB2 H 1 1.510 0.001 . 1 . 135 . . 16 LEU HB2 . 17475 1 104 . 1 1 16 16 LEU HB3 H 1 1.398 0.001 . 1 . 136 . . 16 LEU HB3 . 17475 1 105 . 1 1 16 16 LEU HG H 1 1.477 0.001 . 1 . 137 . . 16 LEU HG . 17475 1 106 . 1 1 16 16 LEU CA C 13 54.370 0.010 . 1 . 131 . . 16 LEU CA . 17475 1 107 . 1 1 16 16 LEU CB C 13 43.380 0.010 . 1 . 134 . . 16 LEU CB . 17475 1 108 . 1 1 16 16 LEU N N 15 115.530 0.010 . 1 . 129 . . 16 LEU N . 17475 1 109 . 1 1 17 17 GLY H H 1 7.702 0.001 . 1 . 141 . . 17 GLY H . 17475 1 110 . 1 1 17 17 GLY HA3 H 1 4.063 0.001 . 1 . 143 . . 17 GLY HA3 . 17475 1 111 . 1 1 17 17 GLY CA C 13 46.510 0.010 . 1 . 142 . . 17 GLY CA . 17475 1 112 . 1 1 17 17 GLY N N 15 107.800 0.010 . 1 . 140 . . 17 GLY N . 17475 1 113 . 1 1 18 18 CYS H H 1 8.167 0.001 . 1 . 147 . . 18 CYS H . 17475 1 114 . 1 1 18 18 CYS HA H 1 4.725 0.001 . 1 . 149 . . 18 CYS HA . 17475 1 115 . 1 1 18 18 CYS HB2 H 1 2.351 0.001 . 2 . 152 . . 18 CYS HB2 . 17475 1 116 . 1 1 18 18 CYS HB3 H 1 3.009 0.001 . 2 . 153 . . 18 CYS HB3 . 17475 1 117 . 1 1 18 18 CYS CA C 13 57.770 0.010 . 1 . 148 . . 18 CYS CA . 17475 1 118 . 1 1 18 18 CYS CB C 13 29.190 0.010 . 1 . 151 . . 18 CYS CB . 17475 1 119 . 1 1 18 18 CYS N N 15 114.730 0.010 . 1 . 146 . . 18 CYS N . 17475 1 120 . 1 1 19 19 SER H H 1 8.544 0.001 . 1 . 155 . . 19 SER H . 17475 1 121 . 1 1 19 19 SER HA H 1 3.933 0.001 . 1 . 157 . . 19 SER HA . 17475 1 122 . 1 1 19 19 SER CA C 13 63.510 0.010 . 1 . 156 . . 19 SER CA . 17475 1 123 . 1 1 19 19 SER CB C 13 62.290 0.010 . 1 . 159 . . 19 SER CB . 17475 1 124 . 1 1 19 19 SER N N 15 119.560 0.010 . 1 . 154 . . 19 SER N . 17475 1 125 . 1 1 20 20 SER CA C 13 61.020 0.010 . 1 . 161 . . 20 SER CA . 17475 1 126 . 1 1 20 20 SER CB C 13 62.180 0.010 . 1 . 163 . . 20 SER CB . 17475 1 127 . 1 1 21 21 CYS H H 1 7.865 0.001 . 1 . 165 . . 21 CYS H . 17475 1 128 . 1 1 21 21 CYS HB2 H 1 3.122 0.001 . 2 . 169 . . 21 CYS HB2 . 17475 1 129 . 1 1 21 21 CYS HB3 H 1 3.073 0.001 . 2 . 170 . . 21 CYS HB3 . 17475 1 130 . 1 1 21 21 CYS CA C 13 59.690 0.010 . 1 . 166 . . 21 CYS CA . 17475 1 131 . 1 1 21 21 CYS CB C 13 28.160 0.010 . 1 . 168 . . 21 CYS CB . 17475 1 132 . 1 1 21 21 CYS N N 15 117.080 0.010 . 1 . 164 . . 21 CYS N . 17475 1 133 . 1 1 22 22 LEU H H 1 7.606 0.001 . 1 . 172 . . 22 LEU H . 17475 1 134 . 1 1 22 22 LEU HA H 1 3.994 0.001 . 1 . 174 . . 22 LEU HA . 17475 1 135 . 1 1 22 22 LEU HB2 H 1 1.926 0.001 . 1 . 177 . . 22 LEU HB2 . 17475 1 136 . 1 1 22 22 LEU HB3 H 1 1.706 0.001 . 1 . 178 . . 22 LEU HB3 . 17475 1 137 . 1 1 22 22 LEU HG H 1 1.757 0.001 . 1 . 179 . . 22 LEU HG . 17475 1 138 . 1 1 22 22 LEU CA C 13 59.470 0.010 . 1 . 173 . . 22 LEU CA . 17475 1 139 . 1 1 22 22 LEU CB C 13 42.280 0.010 . 1 . 176 . . 22 LEU CB . 17475 1 140 . 1 1 22 22 LEU N N 15 122.390 0.010 . 1 . 171 . . 22 LEU N . 17475 1 141 . 1 1 23 23 ASP H H 1 8.891 0.001 . 1 . 183 . . 23 ASP H . 17475 1 142 . 1 1 23 23 ASP HA H 1 4.561 0.001 . 1 . 185 . . 23 ASP HA . 17475 1 143 . 1 1 23 23 ASP HB2 H 1 2.347 0.001 . 2 . 188 . . 23 ASP HB2 . 17475 1 144 . 1 1 23 23 ASP HB3 H 1 2.398 0.001 . 2 . 189 . . 23 ASP HB3 . 17475 1 145 . 1 1 23 23 ASP CA C 13 57.000 0.010 . 1 . 184 . . 23 ASP CA . 17475 1 146 . 1 1 23 23 ASP CB C 13 39.960 0.010 . 1 . 187 . . 23 ASP CB . 17475 1 147 . 1 1 23 23 ASP N N 15 116.550 0.010 . 1 . 182 . . 23 ASP N . 17475 1 148 . 1 1 24 24 TYR H H 1 7.331 0.001 . 1 . 191 . . 24 TYR H . 17475 1 149 . 1 1 24 24 TYR HA H 1 4.105 0.001 . 1 . 193 . . 24 TYR HA . 17475 1 150 . 1 1 24 24 TYR HB2 H 1 2.836 0.001 . 1 . 196 . . 24 TYR HB2 . 17475 1 151 . 1 1 24 24 TYR HB3 H 1 2.603 0.001 . 1 . 197 . . 24 TYR HB3 . 17475 1 152 . 1 1 24 24 TYR CA C 13 61.190 0.010 . 1 . 192 . . 24 TYR CA . 17475 1 153 . 1 1 24 24 TYR CB C 13 37.840 0.010 . 1 . 195 . . 24 TYR CB . 17475 1 154 . 1 1 24 24 TYR N N 15 116.280 0.010 . 1 . 190 . . 24 TYR N . 17475 1 155 . 1 1 25 25 PHE H H 1 7.796 0.001 . 1 . 201 . . 25 PHE H . 17475 1 156 . 1 1 25 25 PHE HA H 1 4.430 0.001 . 1 . 203 . . 25 PHE HA . 17475 1 157 . 1 1 25 25 PHE HB2 H 1 3.451 0.001 . 1 . 206 . . 25 PHE HB2 . 17475 1 158 . 1 1 25 25 PHE HB3 H 1 3.279 0.001 . 1 . 207 . . 25 PHE HB3 . 17475 1 159 . 1 1 25 25 PHE CA C 13 61.080 0.010 . 1 . 202 . . 25 PHE CA . 17475 1 160 . 1 1 25 25 PHE CB C 13 38.840 0.010 . 1 . 205 . . 25 PHE CB . 17475 1 161 . 1 1 25 25 PHE N N 15 112.930 0.010 . 1 . 200 . . 25 PHE N . 17475 1 162 . 1 1 26 26 THR H H 1 8.658 0.001 . 1 . 211 . . 26 THR H . 17475 1 163 . 1 1 26 26 THR HA H 1 3.883 0.001 . 1 . 213 . . 26 THR HA . 17475 1 164 . 1 1 26 26 THR HB H 1 4.238 0.001 . 1 . 216 . . 26 THR HB . 17475 1 165 . 1 1 26 26 THR CA C 13 66.180 0.010 . 1 . 212 . . 26 THR CA . 17475 1 166 . 1 1 26 26 THR CB C 13 67.930 0.010 . 1 . 215 . . 26 THR CB . 17475 1 167 . 1 1 26 26 THR N N 15 114.940 0.010 . 1 . 210 . . 26 THR N . 17475 1 168 . 1 1 27 27 THR H H 1 8.273 0.001 . 1 . 219 . . 27 THR H . 17475 1 169 . 1 1 27 27 THR HA H 1 4.139 0.001 . 1 . 221 . . 27 THR HA . 17475 1 170 . 1 1 27 27 THR HB H 1 4.241 0.001 . 1 . 224 . . 27 THR HB . 17475 1 171 . 1 1 27 27 THR CA C 13 65.460 0.010 . 1 . 220 . . 27 THR CA . 17475 1 172 . 1 1 27 27 THR CB C 13 69.210 0.010 . 1 . 223 . . 27 THR CB . 17475 1 173 . 1 1 27 27 THR N N 15 115.290 0.010 . 1 . 218 . . 27 THR N . 17475 1 174 . 1 1 28 28 GLN H H 1 7.059 0.001 . 1 . 227 . . 28 GLN H . 17475 1 175 . 1 1 28 28 GLN HA H 1 4.586 0.001 . 1 . 229 . . 28 GLN HA . 17475 1 176 . 1 1 28 28 GLN HB2 H 1 2.387 0.001 . 2 . 232 . . 28 GLN HB2 . 17475 1 177 . 1 1 28 28 GLN HB3 H 1 1.857 0.001 . 2 . 233 . . 28 GLN HB3 . 17475 1 178 . 1 1 28 28 GLN HG2 H 1 2.583 0.001 . 2 . 234 . . 28 GLN HG2 . 17475 1 179 . 1 1 28 28 GLN HG3 H 1 2.527 0.001 . 2 . 235 . . 28 GLN HG3 . 17475 1 180 . 1 1 28 28 GLN HE21 H 1 7.577 0.001 . 1 . 236 . . 28 GLN HE21 . 17475 1 181 . 1 1 28 28 GLN HE22 H 1 6.846 0.001 . 1 . 237 . . 28 GLN HE22 . 17475 1 182 . 1 1 28 28 GLN CA C 13 54.270 0.010 . 1 . 228 . . 28 GLN CA . 17475 1 183 . 1 1 28 28 GLN CB C 13 28.600 0.010 . 1 . 231 . . 28 GLN CB . 17475 1 184 . 1 1 28 28 GLN N N 15 117.400 0.010 . 1 . 226 . . 28 GLN N . 17475 1 185 . 1 1 29 29 GLY H H 1 7.942 0.001 . 1 . 239 . . 29 GLY H . 17475 1 186 . 1 1 29 29 GLY HA3 H 1 4.102 0.001 . 1 . 241 . . 29 GLY HA3 . 17475 1 187 . 1 1 29 29 GLY CA C 13 46.010 0.010 . 1 . 240 . . 29 GLY CA . 17475 1 188 . 1 1 29 29 GLY N N 15 107.170 0.010 . 1 . 238 . . 29 GLY N . 17475 1 189 . 1 1 30 30 LEU H H 1 7.610 0.001 . 1 . 245 . . 30 LEU H . 17475 1 190 . 1 1 30 30 LEU HA H 1 4.527 0.001 . 1 . 247 . . 30 LEU HA . 17475 1 191 . 1 1 30 30 LEU HB2 H 1 0.977 0.001 . 1 . 250 . . 30 LEU HB2 . 17475 1 192 . 1 1 30 30 LEU HB3 H 1 2.126 0.001 . 1 . 251 . . 30 LEU HB3 . 17475 1 193 . 1 1 30 30 LEU HG H 1 1.628 0.001 . 1 . 252 . . 30 LEU HG . 17475 1 194 . 1 1 30 30 LEU CA C 13 53.850 0.010 . 1 . 246 . . 30 LEU CA . 17475 1 195 . 1 1 30 30 LEU CB C 13 41.860 0.010 . 1 . 249 . . 30 LEU CB . 17475 1 196 . 1 1 30 30 LEU N N 15 121.890 0.010 . 1 . 244 . . 30 LEU N . 17475 1 197 . 1 1 31 31 THR H H 1 9.415 0.001 . 1 . 256 . . 31 THR H . 17475 1 198 . 1 1 31 31 THR HA H 1 4.505 0.001 . 1 . 258 . . 31 THR HA . 17475 1 199 . 1 1 31 31 THR HB H 1 4.304 0.001 . 1 . 261 . . 31 THR HB . 17475 1 200 . 1 1 31 31 THR CA C 13 61.860 0.010 . 1 . 257 . . 31 THR CA . 17475 1 201 . 1 1 31 31 THR CB C 13 71.300 0.010 . 1 . 260 . . 31 THR CB . 17475 1 202 . 1 1 31 31 THR N N 15 110.830 0.010 . 1 . 255 . . 31 THR N . 17475 1 203 . 1 1 32 32 THR H H 1 8.497 0.001 . 1 . 264 . . 32 THR H . 17475 1 204 . 1 1 32 32 THR HA H 1 5.123 0.001 . 1 . 266 . . 32 THR HA . 17475 1 205 . 1 1 32 32 THR HB H 1 4.197 0.001 . 1 . 269 . . 32 THR HB . 17475 1 206 . 1 1 32 32 THR CA C 13 59.710 0.010 . 1 . 265 . . 32 THR CA . 17475 1 207 . 1 1 32 32 THR CB C 13 72.580 0.010 . 1 . 268 . . 32 THR CB . 17475 1 208 . 1 1 32 32 THR N N 15 116.520 0.010 . 1 . 263 . . 32 THR N . 17475 1 209 . 1 1 33 33 ILE H H 1 8.386 0.001 . 1 . 272 . . 33 ILE H . 17475 1 210 . 1 1 33 33 ILE HA H 1 3.193 0.001 . 1 . 274 . . 33 ILE HA . 17475 1 211 . 1 1 33 33 ILE HB H 1 0.831 0.001 . 1 . 277 . . 33 ILE HB . 17475 1 212 . 1 1 33 33 ILE HG12 H 1 0.017 0.001 . 2 . 278 . . 33 ILE HG12 . 17475 1 213 . 1 1 33 33 ILE HG13 H 1 0.283 0.001 . 2 . 279 . . 33 ILE HG13 . 17475 1 214 . 1 1 33 33 ILE CA C 13 61.610 0.010 . 1 . 273 . . 33 ILE CA . 17475 1 215 . 1 1 33 33 ILE CB C 13 37.840 0.010 . 1 . 276 . . 33 ILE CB . 17475 1 216 . 1 1 33 33 ILE N N 15 118.760 0.010 . 1 . 271 . . 33 ILE N . 17475 1 217 . 1 1 34 34 TYR H H 1 6.772 0.001 . 1 . 283 . . 34 TYR H . 17475 1 218 . 1 1 34 34 TYR HA H 1 4.771 0.001 . 1 . 285 . . 34 TYR HA . 17475 1 219 . 1 1 34 34 TYR HB2 H 1 2.707 0.001 . 2 . 288 . . 34 TYR HB2 . 17475 1 220 . 1 1 34 34 TYR HB3 H 1 3.161 0.001 . 2 . 289 . . 34 TYR HB3 . 17475 1 221 . 1 1 34 34 TYR CA C 13 59.570 0.010 . 1 . 284 . . 34 TYR CA . 17475 1 222 . 1 1 34 34 TYR CB C 13 37.470 0.010 . 1 . 287 . . 34 TYR CB . 17475 1 223 . 1 1 34 34 TYR N N 15 117.620 0.010 . 1 . 282 . . 34 TYR N . 17475 1 224 . 1 1 35 35 GLN H H 1 7.328 0.001 . 1 . 293 . . 35 GLN H . 17475 1 225 . 1 1 35 35 GLN HA H 1 4.145 0.001 . 1 . 295 . . 35 GLN HA . 17475 1 226 . 1 1 35 35 GLN HB2 H 1 2.144 0.001 . 2 . 298 . . 35 GLN HB2 . 17475 1 227 . 1 1 35 35 GLN HB3 H 1 2.328 0.001 . 2 . 299 . . 35 GLN HB3 . 17475 1 228 . 1 1 35 35 GLN HE21 H 1 7.417 0.001 . 1 . 300 . . 35 GLN HE21 . 17475 1 229 . 1 1 35 35 GLN HE22 H 1 6.783 0.001 . 1 . 301 . . 35 GLN HE22 . 17475 1 230 . 1 1 35 35 GLN CA C 13 57.970 0.010 . 1 . 294 . . 35 GLN CA . 17475 1 231 . 1 1 35 35 GLN CB C 13 31.660 0.010 . 1 . 297 . . 35 GLN CB . 17475 1 232 . 1 1 35 35 GLN N N 15 114.260 0.010 . 1 . 292 . . 35 GLN N . 17475 1 233 . 1 1 36 36 ILE H H 1 6.922 0.001 . 1 . 304 . . 36 ILE H . 17475 1 234 . 1 1 36 36 ILE HA H 1 3.952 0.001 . 1 . 306 . . 36 ILE HA . 17475 1 235 . 1 1 36 36 ILE HB H 1 1.469 0.001 . 1 . 309 . . 36 ILE HB . 17475 1 236 . 1 1 36 36 ILE HG12 H 1 0.781 0.001 . 2 . 310 . . 36 ILE HG12 . 17475 1 237 . 1 1 36 36 ILE HG13 H 1 0.644 0.001 . 2 . 311 . . 36 ILE HG13 . 17475 1 238 . 1 1 36 36 ILE CA C 13 60.000 0.010 . 1 . 305 . . 36 ILE CA . 17475 1 239 . 1 1 36 36 ILE CB C 13 39.260 0.010 . 1 . 308 . . 36 ILE CB . 17475 1 240 . 1 1 36 36 ILE N N 15 106.900 0.010 . 1 . 303 . . 36 ILE N . 17475 1 241 . 1 1 37 37 GLU H H 1 7.016 0.001 . 1 . 315 . . 37 GLU H . 17475 1 242 . 1 1 37 37 GLU HA H 1 3.794 0.001 . 1 . 317 . . 37 GLU HA . 17475 1 243 . 1 1 37 37 GLU HB2 H 1 1.864 0.001 . 2 . 320 . . 37 GLU HB2 . 17475 1 244 . 1 1 37 37 GLU HB3 H 1 2.081 0.001 . 2 . 321 . . 37 GLU HB3 . 17475 1 245 . 1 1 37 37 GLU CA C 13 59.070 0.010 . 1 . 316 . . 37 GLU CA . 17475 1 246 . 1 1 37 37 GLU CB C 13 29.550 0.010 . 1 . 319 . . 37 GLU CB . 17475 1 247 . 1 1 37 37 GLU N N 15 120.030 0.010 . 1 . 314 . . 37 GLU N . 17475 1 248 . 1 1 38 38 HIS H H 1 8.449 0.001 . 1 . 324 . . 38 HIS H . 17475 1 249 . 1 1 38 38 HIS HA H 1 4.845 0.001 . 1 . 326 . . 38 HIS HA . 17475 1 250 . 1 1 38 38 HIS HB2 H 1 3.295 0.001 . 2 . 329 . . 38 HIS HB2 . 17475 1 251 . 1 1 38 38 HIS HB3 H 1 3.162 0.001 . 2 . 330 . . 38 HIS HB3 . 17475 1 252 . 1 1 38 38 HIS HD2 H 1 7.175 0.001 . 1 . 331 . . 38 HIS HD2 . 17475 1 253 . 1 1 38 38 HIS CA C 13 55.440 0.010 . 1 . 325 . . 38 HIS CA . 17475 1 254 . 1 1 38 38 HIS CB C 13 29.940 0.010 . 1 . 328 . . 38 HIS CB . 17475 1 255 . 1 1 38 38 HIS N N 15 115.230 0.010 . 1 . 323 . . 38 HIS N . 17475 1 256 . 1 1 39 39 TYR H H 1 7.960 0.001 . 1 . 333 . . 39 TYR H . 17475 1 257 . 1 1 39 39 TYR HA H 1 4.716 0.001 . 1 . 335 . . 39 TYR HA . 17475 1 258 . 1 1 39 39 TYR HB2 H 1 3.018 0.001 . 1 . 338 . . 39 TYR HB2 . 17475 1 259 . 1 1 39 39 TYR HB3 H 1 3.672 0.001 . 1 . 339 . . 39 TYR HB3 . 17475 1 260 . 1 1 39 39 TYR HH H 1 8.054 0.001 . 1 . 340 . . 39 TYR HH . 17475 1 261 . 1 1 39 39 TYR CA C 13 57.350 0.010 . 1 . 334 . . 39 TYR CA . 17475 1 262 . 1 1 39 39 TYR CB C 13 38.000 0.010 . 1 . 337 . . 39 TYR CB . 17475 1 263 . 1 1 39 39 TYR N N 15 124.160 0.010 . 1 . 332 . . 39 TYR N . 17475 1 264 . 1 1 40 40 SER H H 1 9.522 0.001 . 1 . 344 . . 40 SER H . 17475 1 265 . 1 1 40 40 SER HA H 1 4.973 0.001 . 1 . 346 . . 40 SER HA . 17475 1 266 . 1 1 40 40 SER HB2 H 1 4.283 0.001 . 2 . 349 . . 40 SER HB2 . 17475 1 267 . 1 1 40 40 SER HB3 H 1 4.033 0.001 . 2 . 350 . . 40 SER HB3 . 17475 1 268 . 1 1 40 40 SER CA C 13 56.320 0.010 . 1 . 345 . . 40 SER CA . 17475 1 269 . 1 1 40 40 SER CB C 13 67.200 0.010 . 1 . 348 . . 40 SER CB . 17475 1 270 . 1 1 40 40 SER N N 15 116.540 0.010 . 1 . 343 . . 40 SER N . 17475 1 271 . 1 1 41 41 MET H H 1 8.247 0.001 . 1 . 352 . . 41 MET H . 17475 1 272 . 1 1 41 41 MET HA H 1 3.825 0.001 . 1 . 354 . . 41 MET HA . 17475 1 273 . 1 1 41 41 MET HB2 H 1 1.382 0.001 . 2 . 357 . . 41 MET HB2 . 17475 1 274 . 1 1 41 41 MET HB3 H 1 1.668 0.001 . 2 . 358 . . 41 MET HB3 . 17475 1 275 . 1 1 41 41 MET HG2 H 1 1.599 0.001 . 2 . 359 . . 41 MET HG2 . 17475 1 276 . 1 1 41 41 MET HG3 H 1 2.038 0.001 . 2 . 360 . . 41 MET HG3 . 17475 1 277 . 1 1 41 41 MET CA C 13 58.870 0.010 . 1 . 353 . . 41 MET CA . 17475 1 278 . 1 1 41 41 MET CB C 13 31.140 0.010 . 1 . 356 . . 41 MET CB . 17475 1 279 . 1 1 41 41 MET N N 15 119.180 0.010 . 1 . 351 . . 41 MET N . 17475 1 280 . 1 1 42 42 ASP H H 1 7.929 0.001 . 1 . 363 . . 42 ASP H . 17475 1 281 . 1 1 42 42 ASP HA H 1 4.291 0.001 . 1 . 365 . . 42 ASP HA . 17475 1 282 . 1 1 42 42 ASP HB2 H 1 2.522 0.001 . 2 . 368 . . 42 ASP HB2 . 17475 1 283 . 1 1 42 42 ASP HB3 H 1 2.375 0.001 . 2 . 369 . . 42 ASP HB3 . 17475 1 284 . 1 1 42 42 ASP CA C 13 57.200 0.010 . 1 . 364 . . 42 ASP CA . 17475 1 285 . 1 1 42 42 ASP CB C 13 40.220 0.010 . 1 . 367 . . 42 ASP CB . 17475 1 286 . 1 1 42 42 ASP N N 15 118.720 0.010 . 1 . 362 . . 42 ASP N . 17475 1 287 . 1 1 43 43 ASP H H 1 7.482 0.001 . 1 . 371 . . 43 ASP H . 17475 1 288 . 1 1 43 43 ASP HA H 1 4.143 0.001 . 1 . 373 . . 43 ASP HA . 17475 1 289 . 1 1 43 43 ASP HB2 H 1 2.489 0.001 . 2 . 376 . . 43 ASP HB2 . 17475 1 290 . 1 1 43 43 ASP HB3 H 1 2.456 0.001 . 2 . 377 . . 43 ASP HB3 . 17475 1 291 . 1 1 43 43 ASP CA C 13 56.980 0.010 . 1 . 372 . . 43 ASP CA . 17475 1 292 . 1 1 43 43 ASP CB C 13 40.490 0.010 . 1 . 375 . . 43 ASP CB . 17475 1 293 . 1 1 43 43 ASP N N 15 120.890 0.010 . 1 . 370 . . 43 ASP N . 17475 1 294 . 1 1 44 44 LEU H H 1 7.588 0.001 . 1 . 379 . . 44 LEU H . 17475 1 295 . 1 1 44 44 LEU HA H 1 4.031 0.001 . 1 . 381 . . 44 LEU HA . 17475 1 296 . 1 1 44 44 LEU HB2 H 1 2.181 0.001 . 1 . 384 . . 44 LEU HB2 . 17475 1 297 . 1 1 44 44 LEU HB3 H 1 2.129 0.001 . 1 . 385 . . 44 LEU HB3 . 17475 1 298 . 1 1 44 44 LEU HG H 1 1.460 0.001 . 1 . 386 . . 44 LEU HG . 17475 1 299 . 1 1 44 44 LEU CA C 13 57.570 0.010 . 1 . 380 . . 44 LEU CA . 17475 1 300 . 1 1 44 44 LEU CB C 13 41.260 0.010 . 1 . 383 . . 44 LEU CB . 17475 1 301 . 1 1 44 44 LEU N N 15 118.320 0.010 . 1 . 378 . . 44 LEU N . 17475 1 302 . 1 1 45 45 ALA H H 1 8.048 0.001 . 1 . 390 . . 45 ALA H . 17475 1 303 . 1 1 45 45 ALA HA H 1 3.894 0.001 . 1 . 392 . . 45 ALA HA . 17475 1 304 . 1 1 45 45 ALA CA C 13 55.500 0.010 . 1 . 391 . . 45 ALA CA . 17475 1 305 . 1 1 45 45 ALA CB C 13 17.820 0.010 . 1 . 394 . . 45 ALA CB . 17475 1 306 . 1 1 45 45 ALA N N 15 121.670 0.010 . 1 . 389 . . 45 ALA N . 17475 1 307 . 1 1 46 46 SER H H 1 8.082 0.001 . 1 . 397 . . 46 SER H . 17475 1 308 . 1 1 46 46 SER HA H 1 4.210 0.001 . 1 . 399 . . 46 SER HA . 17475 1 309 . 1 1 46 46 SER HB2 H 1 3.946 0.001 . 2 . 402 . . 46 SER HB2 . 17475 1 310 . 1 1 46 46 SER HB3 H 1 3.995 0.001 . 2 . 403 . . 46 SER HB3 . 17475 1 311 . 1 1 46 46 SER CA C 13 61.390 0.010 . 1 . 398 . . 46 SER CA . 17475 1 312 . 1 1 46 46 SER CB C 13 62.510 0.010 . 1 . 401 . . 46 SER CB . 17475 1 313 . 1 1 46 46 SER N N 15 117.010 0.010 . 1 . 396 . . 46 SER N . 17475 1 314 . 1 1 47 47 LEU H H 1 7.111 0.001 . 1 . 405 . . 47 LEU H . 17475 1 315 . 1 1 47 47 LEU HA H 1 4.216 0.001 . 1 . 407 . . 47 LEU HA . 17475 1 316 . 1 1 47 47 LEU HB2 H 1 1.370 0.001 . 1 . 410 . . 47 LEU HB2 . 17475 1 317 . 1 1 47 47 LEU HB3 H 1 1.761 0.001 . 1 . 411 . . 47 LEU HB3 . 17475 1 318 . 1 1 47 47 LEU HG H 1 1.810 0.001 . 1 . 412 . . 47 LEU HG . 17475 1 319 . 1 1 47 47 LEU CA C 13 54.930 0.010 . 1 . 406 . . 47 LEU CA . 17475 1 320 . 1 1 47 47 LEU CB C 13 43.120 0.010 . 1 . 409 . . 47 LEU CB . 17475 1 321 . 1 1 47 47 LEU N N 15 119.830 0.010 . 1 . 404 . . 47 LEU N . 17475 1 322 . 1 1 48 48 LYS H H 1 7.762 0.001 . 1 . 416 . . 48 LYS H . 17475 1 323 . 1 1 48 48 LYS HA H 1 3.566 0.001 . 1 . 418 . . 48 LYS HA . 17475 1 324 . 1 1 48 48 LYS HB2 H 1 1.920 0.001 . 2 . 421 . . 48 LYS HB2 . 17475 1 325 . 1 1 48 48 LYS HB3 H 1 2.361 0.001 . 2 . 422 . . 48 LYS HB3 . 17475 1 326 . 1 1 48 48 LYS HG2 H 1 1.280 0.001 . 2 . 423 . . 48 LYS HG2 . 17475 1 327 . 1 1 48 48 LYS HG3 H 1 1.330 0.001 . 2 . 424 . . 48 LYS HG3 . 17475 1 328 . 1 1 48 48 LYS HD2 H 1 1.729 0.001 . 2 . 425 . . 48 LYS HD2 . 17475 1 329 . 1 1 48 48 LYS HD3 H 1 1.659 0.001 . 2 . 426 . . 48 LYS HD3 . 17475 1 330 . 1 1 48 48 LYS CA C 13 57.000 0.010 . 1 . 417 . . 48 LYS CA . 17475 1 331 . 1 1 48 48 LYS CB C 13 28.140 0.010 . 1 . 420 . . 48 LYS CB . 17475 1 332 . 1 1 48 48 LYS N N 15 109.820 0.010 . 1 . 415 . . 48 LYS N . 17475 1 333 . 1 1 49 49 ILE H H 1 6.710 0.001 . 1 . 429 . . 49 ILE H . 17475 1 334 . 1 1 49 49 ILE HA H 1 3.048 0.001 . 1 . 431 . . 49 ILE HA . 17475 1 335 . 1 1 49 49 ILE HB H 1 1.335 0.001 . 1 . 434 . . 49 ILE HB . 17475 1 336 . 1 1 49 49 ILE HG12 H 1 1.189 0.001 . 2 . 435 . . 49 ILE HG12 . 17475 1 337 . 1 1 49 49 ILE HG13 H 1 1.164 0.001 . 2 . 436 . . 49 ILE HG13 . 17475 1 338 . 1 1 49 49 ILE CA C 13 58.320 0.010 . 1 . 430 . . 49 ILE CA . 17475 1 339 . 1 1 49 49 ILE CB C 13 38.160 0.010 . 1 . 433 . . 49 ILE CB . 17475 1 340 . 1 1 49 49 ILE N N 15 117.770 0.010 . 1 . 428 . . 49 ILE N . 17475 1 341 . 1 1 50 50 PRO HA H 1 4.310 0.001 . 1 . 440 . . 50 PRO HA . 17475 1 342 . 1 1 50 50 PRO HB2 H 1 2.558 0.001 . 1 . 443 . . 50 PRO HB2 . 17475 1 343 . 1 1 50 50 PRO HB3 H 1 1.922 0.001 . 1 . 444 . . 50 PRO HB3 . 17475 1 344 . 1 1 50 50 PRO HG2 H 1 2.130 0.001 . 1 . 445 . . 50 PRO HG2 . 17475 1 345 . 1 1 50 50 PRO HG3 H 1 2.361 0.001 . 1 . 446 . . 50 PRO HG3 . 17475 1 346 . 1 1 50 50 PRO HD2 H 1 3.743 0.001 . 1 . 447 . . 50 PRO HD2 . 17475 1 347 . 1 1 50 50 PRO HD3 H 1 3.409 0.001 . 1 . 448 . . 50 PRO HD3 . 17475 1 348 . 1 1 50 50 PRO CA C 13 63.710 0.010 . 1 . 439 . . 50 PRO CA . 17475 1 349 . 1 1 50 50 PRO CB C 13 32.830 0.010 . 1 . 442 . . 50 PRO CB . 17475 1 350 . 1 1 51 51 GLU H H 1 9.060 0.001 . 1 . 450 . . 51 GLU H . 17475 1 351 . 1 1 51 51 GLU HA H 1 3.508 0.001 . 1 . 452 . . 51 GLU HA . 17475 1 352 . 1 1 51 51 GLU HB2 H 1 1.980 0.001 . 2 . 455 . . 51 GLU HB2 . 17475 1 353 . 1 1 51 51 GLU HB3 H 1 2.017 0.001 . 2 . 456 . . 51 GLU HB3 . 17475 1 354 . 1 1 51 51 GLU CA C 13 61.220 0.010 . 1 . 451 . . 51 GLU CA . 17475 1 355 . 1 1 51 51 GLU CB C 13 30.010 0.010 . 1 . 454 . . 51 GLU CB . 17475 1 356 . 1 1 51 51 GLU N N 15 124.370 0.010 . 1 . 449 . . 51 GLU N . 17475 1 357 . 1 1 52 52 GLN H H 1 9.222 0.001 . 1 . 459 . . 52 GLN H . 17475 1 358 . 1 1 52 52 GLN HA H 1 4.099 0.001 . 1 . 461 . . 52 GLN HA . 17475 1 359 . 1 1 52 52 GLN HB2 H 1 1.825 0.001 . 2 . 464 . . 52 GLN HB2 . 17475 1 360 . 1 1 52 52 GLN HB3 H 1 1.656 0.001 . 2 . 465 . . 52 GLN HB3 . 17475 1 361 . 1 1 52 52 GLN HG2 H 1 1.593 0.001 . 2 . 466 . . 52 GLN HG2 . 17475 1 362 . 1 1 52 52 GLN HG3 H 1 1.329 0.001 . 2 . 467 . . 52 GLN HG3 . 17475 1 363 . 1 1 52 52 GLN HE21 H 1 7.232 0.001 . 1 . 468 . . 52 GLN HE21 . 17475 1 364 . 1 1 52 52 GLN HE22 H 1 6.868 0.001 . 1 . 469 . . 52 GLN HE22 . 17475 1 365 . 1 1 52 52 GLN CA C 13 58.480 0.010 . 1 . 460 . . 52 GLN CA . 17475 1 366 . 1 1 52 52 GLN CB C 13 27.690 0.010 . 1 . 463 . . 52 GLN CB . 17475 1 367 . 1 1 52 52 GLN N N 15 116.220 0.010 . 1 . 458 . . 52 GLN N . 17475 1 368 . 1 1 53 53 PHE H H 1 7.608 0.001 . 1 . 471 . . 53 PHE H . 17475 1 369 . 1 1 53 53 PHE HA H 1 4.940 0.001 . 1 . 473 . . 53 PHE HA . 17475 1 370 . 1 1 53 53 PHE HB2 H 1 3.595 0.001 . 1 . 476 . . 53 PHE HB2 . 17475 1 371 . 1 1 53 53 PHE HB3 H 1 2.549 0.001 . 1 . 477 . . 53 PHE HB3 . 17475 1 372 . 1 1 53 53 PHE HZ H 1 7.339 0.001 . 1 . 478 . . 53 PHE HZ . 17475 1 373 . 1 1 53 53 PHE CA C 13 57.830 0.010 . 1 . 472 . . 53 PHE CA . 17475 1 374 . 1 1 53 53 PHE CB C 13 41.770 0.010 . 1 . 475 . . 53 PHE CB . 17475 1 375 . 1 1 53 53 PHE N N 15 116.460 0.010 . 1 . 470 . . 53 PHE N . 17475 1 376 . 1 1 54 54 ARG H H 1 7.639 0.001 . 1 . 482 . . 54 ARG H . 17475 1 377 . 1 1 54 54 ARG HA H 1 3.746 0.001 . 1 . 484 . . 54 ARG HA . 17475 1 378 . 1 1 54 54 ARG HB2 H 1 1.905 0.001 . 2 . 487 . . 54 ARG HB2 . 17475 1 379 . 1 1 54 54 ARG HB3 H 1 1.837 0.001 . 2 . 488 . . 54 ARG HB3 . 17475 1 380 . 1 1 54 54 ARG HE H 1 6.997 0.001 . 1 . 489 . . 54 ARG HE . 17475 1 381 . 1 1 54 54 ARG CA C 13 61.640 0.010 . 1 . 483 . . 54 ARG CA . 17475 1 382 . 1 1 54 54 ARG CB C 13 30.930 0.010 . 1 . 486 . . 54 ARG CB . 17475 1 383 . 1 1 54 54 ARG N N 15 118.050 0.010 . 1 . 481 . . 54 ARG N . 17475 1 384 . 1 1 55 55 HIS H H 1 8.662 0.001 . 1 . 493 . . 55 HIS H . 17475 1 385 . 1 1 55 55 HIS HA H 1 4.440 0.001 . 1 . 495 . . 55 HIS HA . 17475 1 386 . 1 1 55 55 HIS HD2 H 1 7.184 0.001 . 1 . 498 . . 55 HIS HD2 . 17475 1 387 . 1 1 55 55 HIS CA C 13 61.020 0.010 . 1 . 494 . . 55 HIS CA . 17475 1 388 . 1 1 55 55 HIS CB C 13 29.750 0.010 . 1 . 497 . . 55 HIS CB . 17475 1 389 . 1 1 55 55 HIS N N 15 117.170 0.010 . 1 . 492 . . 55 HIS N . 17475 1 390 . 1 1 56 56 ALA H H 1 8.245 0.001 . 1 . 501 . . 56 ALA H . 17475 1 391 . 1 1 56 56 ALA HA H 1 4.121 0.001 . 1 . 503 . . 56 ALA HA . 17475 1 392 . 1 1 56 56 ALA CA C 13 55.090 0.010 . 1 . 502 . . 56 ALA CA . 17475 1 393 . 1 1 56 56 ALA CB C 13 18.570 0.010 . 1 . 505 . . 56 ALA CB . 17475 1 394 . 1 1 56 56 ALA N N 15 121.750 0.010 . 1 . 500 . . 56 ALA N . 17475 1 395 . 1 1 57 57 ILE H H 1 7.934 0.001 . 1 . 508 . . 57 ILE H . 17475 1 396 . 1 1 57 57 ILE HA H 1 3.677 0.001 . 1 . 510 . . 57 ILE HA . 17475 1 397 . 1 1 57 57 ILE HB H 1 1.942 0.001 . 1 . 513 . . 57 ILE HB . 17475 1 398 . 1 1 57 57 ILE HG12 H 1 0.719 0.001 . 2 . 514 . . 57 ILE HG12 . 17475 1 399 . 1 1 57 57 ILE HG13 H 1 2.359 0.001 . 2 . 515 . . 57 ILE HG13 . 17475 1 400 . 1 1 57 57 ILE CA C 13 65.540 0.010 . 1 . 509 . . 57 ILE CA . 17475 1 401 . 1 1 57 57 ILE CB C 13 38.420 0.010 . 1 . 512 . . 57 ILE CB . 17475 1 402 . 1 1 57 57 ILE N N 15 117.720 0.010 . 1 . 507 . . 57 ILE N . 17475 1 403 . 1 1 58 58 TRP H H 1 8.760 0.001 . 1 . 519 . . 58 TRP H . 17475 1 404 . 1 1 58 58 TRP HA H 1 4.403 0.001 . 1 . 521 . . 58 TRP HA . 17475 1 405 . 1 1 58 58 TRP HB2 H 1 3.451 0.001 . 1 . 524 . . 58 TRP HB2 . 17475 1 406 . 1 1 58 58 TRP HB3 H 1 3.267 0.001 . 1 . 525 . . 58 TRP HB3 . 17475 1 407 . 1 1 58 58 TRP HD1 H 1 7.126 0.001 . 1 . 526 . . 58 TRP HD1 . 17475 1 408 . 1 1 58 58 TRP HE1 H 1 10.255 0.001 . 1 . 527 . . 58 TRP HE1 . 17475 1 409 . 1 1 58 58 TRP HE3 H 1 7.440 0.001 . 1 . 528 . . 58 TRP HE3 . 17475 1 410 . 1 1 58 58 TRP HZ2 H 1 7.544 0.001 . 1 . 529 . . 58 TRP HZ2 . 17475 1 411 . 1 1 58 58 TRP HZ3 H 1 7.236 0.001 . 1 . 530 . . 58 TRP HZ3 . 17475 1 412 . 1 1 58 58 TRP HH2 H 1 7.286 0.001 . 1 . 531 . . 58 TRP HH2 . 17475 1 413 . 1 1 58 58 TRP CA C 13 61.360 0.010 . 1 . 520 . . 58 TRP CA . 17475 1 414 . 1 1 58 58 TRP CB C 13 29.710 0.010 . 1 . 523 . . 58 TRP CB . 17475 1 415 . 1 1 58 58 TRP N N 15 121.640 0.010 . 1 . 518 . . 58 TRP N . 17475 1 416 . 1 1 59 59 LYS H H 1 8.587 0.001 . 1 . 533 . . 59 LYS H . 17475 1 417 . 1 1 59 59 LYS HA H 1 3.535 0.001 . 1 . 535 . . 59 LYS HA . 17475 1 418 . 1 1 59 59 LYS HB2 H 1 1.771 0.001 . 2 . 538 . . 59 LYS HB2 . 17475 1 419 . 1 1 59 59 LYS HB3 H 1 1.843 0.001 . 2 . 539 . . 59 LYS HB3 . 17475 1 420 . 1 1 59 59 LYS HG2 H 1 1.422 0.001 . 2 . 540 . . 59 LYS HG2 . 17475 1 421 . 1 1 59 59 LYS HG3 H 1 1.361 0.001 . 2 . 541 . . 59 LYS HG3 . 17475 1 422 . 1 1 59 59 LYS CA C 13 59.190 0.010 . 1 . 534 . . 59 LYS CA . 17475 1 423 . 1 1 59 59 LYS CB C 13 31.720 0.010 . 1 . 537 . . 59 LYS CB . 17475 1 424 . 1 1 59 59 LYS N N 15 117.230 0.010 . 1 . 532 . . 59 LYS N . 17475 1 425 . 1 1 60 60 GLY H H 1 7.867 0.001 . 1 . 545 . . 60 GLY H . 17475 1 426 . 1 1 60 60 GLY HA3 H 1 4.043 0.001 . 1 . 547 . . 60 GLY HA3 . 17475 1 427 . 1 1 60 60 GLY CA C 13 47.830 0.010 . 1 . 546 . . 60 GLY CA . 17475 1 428 . 1 1 60 60 GLY N N 15 105.980 0.010 . 1 . 544 . . 60 GLY N . 17475 1 429 . 1 1 61 61 ILE H H 1 8.625 0.001 . 1 . 551 . . 61 ILE H . 17475 1 430 . 1 1 61 61 ILE HA H 1 3.506 0.001 . 1 . 553 . . 61 ILE HA . 17475 1 431 . 1 1 61 61 ILE HB H 1 2.147 0.001 . 1 . 556 . . 61 ILE HB . 17475 1 432 . 1 1 61 61 ILE HG12 H 1 2.082 0.001 . 2 . 557 . . 61 ILE HG12 . 17475 1 433 . 1 1 61 61 ILE HG13 H 1 1.017 0.001 . 2 . 558 . . 61 ILE HG13 . 17475 1 434 . 1 1 61 61 ILE CA C 13 66.250 0.010 . 1 . 552 . . 61 ILE CA . 17475 1 435 . 1 1 61 61 ILE CB C 13 37.910 0.010 . 1 . 555 . . 61 ILE CB . 17475 1 436 . 1 1 61 61 ILE N N 15 126.620 0.010 . 1 . 550 . . 61 ILE N . 17475 1 437 . 1 1 62 62 LEU H H 1 8.222 0.001 . 1 . 562 . . 62 LEU H . 17475 1 438 . 1 1 62 62 LEU HA H 1 3.692 0.001 . 1 . 564 . . 62 LEU HA . 17475 1 439 . 1 1 62 62 LEU HB2 H 1 1.233 0.001 . 1 . 567 . . 62 LEU HB2 . 17475 1 440 . 1 1 62 62 LEU HB3 H 1 1.374 0.001 . 1 . 568 . . 62 LEU HB3 . 17475 1 441 . 1 1 62 62 LEU HG H 1 0.909 0.001 . 1 . 569 . . 62 LEU HG . 17475 1 442 . 1 1 62 62 LEU CA C 13 58.230 0.010 . 1 . 563 . . 62 LEU CA . 17475 1 443 . 1 1 62 62 LEU CB C 13 41.030 0.010 . 1 . 566 . . 62 LEU CB . 17475 1 444 . 1 1 62 62 LEU N N 15 121.350 0.010 . 1 . 561 . . 62 LEU N . 17475 1 445 . 1 1 63 63 ASP H H 1 8.486 0.001 . 1 . 573 . . 63 ASP H . 17475 1 446 . 1 1 63 63 ASP HA H 1 4.318 0.001 . 1 . 575 . . 63 ASP HA . 17475 1 447 . 1 1 63 63 ASP HB2 H 1 2.625 0.001 . 2 . 578 . . 63 ASP HB2 . 17475 1 448 . 1 1 63 63 ASP HB3 H 1 2.770 0.001 . 2 . 579 . . 63 ASP HB3 . 17475 1 449 . 1 1 63 63 ASP CA C 13 57.060 0.010 . 1 . 574 . . 63 ASP CA . 17475 1 450 . 1 1 63 63 ASP CB C 13 40.440 0.010 . 1 . 577 . . 63 ASP CB . 17475 1 451 . 1 1 63 63 ASP N N 15 119.500 0.010 . 1 . 572 . . 63 ASP N . 17475 1 452 . 1 1 64 64 HIS H H 1 7.883 0.001 . 1 . 581 . . 64 HIS H . 17475 1 453 . 1 1 64 64 HIS HA H 1 4.233 0.001 . 1 . 583 . . 64 HIS HA . 17475 1 454 . 1 1 64 64 HIS HB2 H 1 3.331 0.001 . 1 . 586 . . 64 HIS HB2 . 17475 1 455 . 1 1 64 64 HIS HB3 H 1 3.086 0.001 . 1 . 587 . . 64 HIS HB3 . 17475 1 456 . 1 1 64 64 HIS HD2 H 1 6.708 0.001 . 1 . 588 . . 64 HIS HD2 . 17475 1 457 . 1 1 64 64 HIS CA C 13 60.130 0.010 . 1 . 582 . . 64 HIS CA . 17475 1 458 . 1 1 64 64 HIS CB C 13 30.090 0.010 . 1 . 585 . . 64 HIS CB . 17475 1 459 . 1 1 64 64 HIS N N 15 120.540 0.010 . 1 . 580 . . 64 HIS N . 17475 1 460 . 1 1 65 65 ARG H H 1 8.434 0.001 . 1 . 590 . . 65 ARG H . 17475 1 461 . 1 1 65 65 ARG HA H 1 3.891 0.001 . 1 . 592 . . 65 ARG HA . 17475 1 462 . 1 1 65 65 ARG HB2 H 1 1.974 0.001 . 2 . 595 . . 65 ARG HB2 . 17475 1 463 . 1 1 65 65 ARG HB3 H 1 1.877 0.001 . 2 . 596 . . 65 ARG HB3 . 17475 1 464 . 1 1 65 65 ARG HD2 H 1 3.209 0.001 . 2 . 597 . . 65 ARG HD2 . 17475 1 465 . 1 1 65 65 ARG HD3 H 1 3.164 0.001 . 2 . 598 . . 65 ARG HD3 . 17475 1 466 . 1 1 65 65 ARG CA C 13 59.220 0.010 . 1 . 591 . . 65 ARG CA . 17475 1 467 . 1 1 65 65 ARG CB C 13 30.800 0.010 . 1 . 594 . . 65 ARG CB . 17475 1 468 . 1 1 65 65 ARG N N 15 118.950 0.010 . 1 . 589 . . 65 ARG N . 17475 1 469 . 1 1 66 66 GLN H H 1 7.918 0.001 . 1 . 601 . . 66 GLN H . 17475 1 470 . 1 1 66 66 GLN HA H 1 4.081 0.001 . 1 . 603 . . 66 GLN HA . 17475 1 471 . 1 1 66 66 GLN HG2 H 1 2.358 0.001 . 2 . 606 . . 66 GLN HG2 . 17475 1 472 . 1 1 66 66 GLN HG3 H 1 2.452 0.001 . 2 . 607 . . 66 GLN HG3 . 17475 1 473 . 1 1 66 66 GLN HE21 H 1 7.108 0.001 . 1 . 608 . . 66 GLN HE21 . 17475 1 474 . 1 1 66 66 GLN HE22 H 1 7.880 0.001 . 1 . 609 . . 66 GLN HE22 . 17475 1 475 . 1 1 66 66 GLN CA C 13 57.690 0.010 . 1 . 602 . . 66 GLN CA . 17475 1 476 . 1 1 66 66 GLN CB C 13 28.730 0.010 . 1 . 605 . . 66 GLN CB . 17475 1 477 . 1 1 66 66 GLN N N 15 117.150 0.010 . 1 . 600 . . 66 GLN N . 17475 1 478 . 1 1 67 67 LEU H H 1 7.646 0.001 . 1 . 612 . . 67 LEU H . 17475 1 479 . 1 1 67 67 LEU HA H 1 4.116 0.001 . 1 . 614 . . 67 LEU HA . 17475 1 480 . 1 1 67 67 LEU HB2 H 1 1.340 0.001 . 2 . 617 . . 67 LEU HB2 . 17475 1 481 . 1 1 67 67 LEU HB3 H 1 1.578 0.001 . 2 . 618 . . 67 LEU HB3 . 17475 1 482 . 1 1 67 67 LEU HG H 1 1.526 0.001 . 1 . 619 . . 67 LEU HG . 17475 1 483 . 1 1 67 67 LEU CA C 13 56.450 0.010 . 1 . 613 . . 67 LEU CA . 17475 1 484 . 1 1 67 67 LEU CB C 13 42.310 0.010 . 1 . 616 . . 67 LEU CB . 17475 1 485 . 1 1 67 67 LEU N N 15 119.310 0.010 . 1 . 611 . . 67 LEU N . 17475 1 486 . 1 1 68 68 HIS H H 1 7.816 0.001 . 1 . 623 . . 68 HIS H . 17475 1 487 . 1 1 68 68 HIS HA H 1 4.515 0.001 . 1 . 625 . . 68 HIS HA . 17475 1 488 . 1 1 68 68 HIS HB2 H 1 2.872 0.001 . 2 . 628 . . 68 HIS HB2 . 17475 1 489 . 1 1 68 68 HIS HB3 H 1 3.154 0.001 . 2 . 629 . . 68 HIS HB3 . 17475 1 490 . 1 1 68 68 HIS HD2 H 1 6.967 0.001 . 1 . 630 . . 68 HIS HD2 . 17475 1 491 . 1 1 68 68 HIS HE1 H 1 8.093 0.001 . 1 . 631 . . 68 HIS HE1 . 17475 1 492 . 1 1 68 68 HIS CA C 13 56.400 0.010 . 1 . 624 . . 68 HIS CA . 17475 1 493 . 1 1 68 68 HIS CB C 13 29.700 0.010 . 1 . 627 . . 68 HIS CB . 17475 1 494 . 1 1 68 68 HIS N N 15 116.740 0.010 . 1 . 622 . . 68 HIS N . 17475 1 495 . 1 1 69 69 GLU H H 1 8.037 0.001 . 1 . 633 . . 69 GLU H . 17475 1 496 . 1 1 69 69 GLU HA H 1 4.108 0.001 . 1 . 635 . . 69 GLU HA . 17475 1 497 . 1 1 69 69 GLU HB2 H 1 1.999 0.001 . 2 . 638 . . 69 GLU HB2 . 17475 1 498 . 1 1 69 69 GLU HB3 H 1 1.869 0.001 . 2 . 639 . . 69 GLU HB3 . 17475 1 499 . 1 1 69 69 GLU CA C 13 57.210 0.010 . 1 . 634 . . 69 GLU CA . 17475 1 500 . 1 1 69 69 GLU CB C 13 30.030 0.010 . 1 . 637 . . 69 GLU CB . 17475 1 501 . 1 1 69 69 GLU N N 15 120.690 0.010 . 1 . 632 . . 69 GLU N . 17475 1 502 . 1 1 70 70 PHE H H 1 8.172 0.001 . 1 . 642 . . 70 PHE H . 17475 1 503 . 1 1 70 70 PHE HA H 1 4.598 0.001 . 1 . 644 . . 70 PHE HA . 17475 1 504 . 1 1 70 70 PHE HB2 H 1 3.010 0.001 . 2 . 647 . . 70 PHE HB2 . 17475 1 505 . 1 1 70 70 PHE HB3 H 1 3.173 0.001 . 2 . 648 . . 70 PHE HB3 . 17475 1 506 . 1 1 70 70 PHE HZ H 1 7.235 0.001 . 1 . 649 . . 70 PHE HZ . 17475 1 507 . 1 1 70 70 PHE CA C 13 57.780 0.010 . 1 . 643 . . 70 PHE CA . 17475 1 508 . 1 1 70 70 PHE CB C 13 39.400 0.010 . 1 . 646 . . 70 PHE CB . 17475 1 509 . 1 1 70 70 PHE N N 15 119.710 0.010 . 1 . 641 . . 70 PHE N . 17475 1 510 . 1 1 71 71 SER H H 1 8.084 0.001 . 1 . 653 . . 71 SER H . 17475 1 511 . 1 1 71 71 SER HA H 1 4.429 0.001 . 1 . 655 . . 71 SER HA . 17475 1 512 . 1 1 71 71 SER CA C 13 58.190 0.010 . 1 . 654 . . 71 SER CA . 17475 1 513 . 1 1 71 71 SER CB C 13 63.990 0.010 . 1 . 657 . . 71 SER CB . 17475 1 514 . 1 1 71 71 SER N N 15 116.450 0.010 . 1 . 652 . . 71 SER N . 17475 1 515 . 1 1 72 72 SER H H 1 8.177 0.001 . 1 . 660 . . 72 SER H . 17475 1 516 . 1 1 72 72 SER HA H 1 4.730 0.001 . 1 . 662 . . 72 SER HA . 17475 1 517 . 1 1 72 72 SER HB2 H 1 3.819 0.001 . 2 . 665 . . 72 SER HB2 . 17475 1 518 . 1 1 72 72 SER HB3 H 1 3.811 0.001 . 2 . 666 . . 72 SER HB3 . 17475 1 519 . 1 1 72 72 SER CA C 13 56.800 0.010 . 1 . 661 . . 72 SER CA . 17475 1 520 . 1 1 72 72 SER CB C 13 63.490 0.010 . 1 . 664 . . 72 SER CB . 17475 1 521 . 1 1 72 72 SER N N 15 118.480 0.010 . 1 . 659 . . 72 SER N . 17475 1 522 . 1 1 73 73 PRO HA H 1 4.426 0.001 . 1 . 667 . . 73 PRO HA . 17475 1 523 . 1 1 73 73 PRO HB2 H 1 1.988 0.001 . 2 . 668 . . 73 PRO HB2 . 17475 1 524 . 1 1 73 73 PRO HB3 H 1 2.282 0.001 . 2 . 669 . . 73 PRO HB3 . 17475 1 525 . 1 1 73 73 PRO HD2 H 1 3.704 0.001 . 2 . 670 . . 73 PRO HD2 . 17475 1 526 . 1 1 73 73 PRO HD3 H 1 3.795 0.001 . 2 . 671 . . 73 PRO HD3 . 17475 1 527 . 1 1 74 74 SER CA C 13 57.770 0.010 . 1 . 673 . . 74 SER CA . 17475 1 528 . 1 1 74 74 SER CB C 13 64.320 0.010 . 1 . 675 . . 74 SER CB . 17475 1 529 . 1 1 75 75 HIS H H 1 8.535 0.001 . 1 . 677 . . 75 HIS H . 17475 1 530 . 1 1 75 75 HIS HD2 H 1 7.041 0.001 . 1 . 681 . . 75 HIS HD2 . 17475 1 531 . 1 1 75 75 HIS CA C 13 56.650 0.010 . 1 . 678 . . 75 HIS CA . 17475 1 532 . 1 1 75 75 HIS CB C 13 30.120 0.010 . 1 . 680 . . 75 HIS CB . 17475 1 533 . 1 1 75 75 HIS N N 15 124.890 0.010 . 1 . 676 . . 75 HIS N . 17475 1 534 . 1 1 76 76 LEU H H 1 7.898 0.001 . 1 . 684 . . 76 LEU H . 17475 1 535 . 1 1 76 76 LEU HA H 1 4.253 0.001 . 1 . 686 . . 76 LEU HA . 17475 1 536 . 1 1 76 76 LEU HG H 1 1.371 0.001 . 1 . 689 . . 76 LEU HG . 17475 1 537 . 1 1 76 76 LEU CA C 13 55.220 0.010 . 1 . 685 . . 76 LEU CA . 17475 1 538 . 1 1 76 76 LEU CB C 13 42.450 0.010 . 1 . 688 . . 76 LEU CB . 17475 1 539 . 1 1 76 76 LEU N N 15 122.000 0.010 . 1 . 683 . . 76 LEU N . 17475 1 540 . 1 1 77 77 LEU H H 1 8.021 0.001 . 1 . 693 . . 77 LEU H . 17475 1 541 . 1 1 77 77 LEU HA H 1 4.321 0.001 . 1 . 695 . . 77 LEU HA . 17475 1 542 . 1 1 77 77 LEU HB2 H 1 1.624 0.001 . 2 . 698 . . 77 LEU HB2 . 17475 1 543 . 1 1 77 77 LEU HB3 H 1 1.578 0.001 . 2 . 699 . . 77 LEU HB3 . 17475 1 544 . 1 1 77 77 LEU HG H 1 1.586 0.001 . 1 . 700 . . 77 LEU HG . 17475 1 545 . 1 1 77 77 LEU CA C 13 55.160 0.010 . 1 . 694 . . 77 LEU CA . 17475 1 546 . 1 1 77 77 LEU CB C 13 42.330 0.010 . 1 . 697 . . 77 LEU CB . 17475 1 547 . 1 1 77 77 LEU N N 15 122.240 0.010 . 1 . 692 . . 77 LEU N . 17475 1 548 . 1 1 78 78 ARG H H 1 8.179 0.001 . 1 . 704 . . 78 ARG H . 17475 1 549 . 1 1 78 78 ARG HA H 1 4.382 0.001 . 1 . 706 . . 78 ARG HA . 17475 1 550 . 1 1 78 78 ARG HB2 H 1 1.726 0.001 . 2 . 709 . . 78 ARG HB2 . 17475 1 551 . 1 1 78 78 ARG HB3 H 1 1.802 0.001 . 2 . 710 . . 78 ARG HB3 . 17475 1 552 . 1 1 78 78 ARG CA C 13 55.710 0.010 . 1 . 705 . . 78 ARG CA . 17475 1 553 . 1 1 78 78 ARG CB C 13 30.960 0.010 . 1 . 708 . . 78 ARG CB . 17475 1 554 . 1 1 78 78 ARG N N 15 121.800 0.010 . 1 . 703 . . 78 ARG N . 17475 1 555 . 1 1 79 79 THR H H 1 8.219 0.001 . 1 . 714 . . 79 THR H . 17475 1 556 . 1 1 79 79 THR HA H 1 4.571 0.001 . 1 . 716 . . 79 THR HA . 17475 1 557 . 1 1 79 79 THR HB H 1 4.131 0.001 . 1 . 719 . . 79 THR HB . 17475 1 558 . 1 1 79 79 THR CA C 13 59.690 0.010 . 1 . 715 . . 79 THR CA . 17475 1 559 . 1 1 79 79 THR CB C 13 69.810 0.010 . 1 . 718 . . 79 THR CB . 17475 1 560 . 1 1 79 79 THR N N 15 118.120 0.010 . 1 . 713 . . 79 THR N . 17475 1 561 . 1 1 80 80 PRO CA C 13 63.250 0.010 . 1 . 721 . . 80 PRO CA . 17475 1 562 . 1 1 80 80 PRO CB C 13 32.490 0.010 . 1 . 723 . . 80 PRO CB . 17475 1 563 . 1 1 81 81 SER H H 1 8.438 0.001 . 1 . 725 . . 81 SER H . 17475 1 564 . 1 1 81 81 SER HA H 1 4.460 0.001 . 1 . 727 . . 81 SER HA . 17475 1 565 . 1 1 81 81 SER CA C 13 58.570 0.010 . 1 . 726 . . 81 SER CA . 17475 1 566 . 1 1 81 81 SER CB C 13 63.910 0.010 . 1 . 729 . . 81 SER CB . 17475 1 567 . 1 1 81 81 SER N N 15 116.460 0.010 . 1 . 724 . . 81 SER N . 17475 1 568 . 1 1 82 82 SER H H 1 7.967 0.001 . 1 . 732 . . 82 SER H . 17475 1 569 . 1 1 82 82 SER HA H 1 4.272 0.001 . 1 . 734 . . 82 SER HA . 17475 1 570 . 1 1 82 82 SER CA C 13 59.930 0.010 . 1 . 733 . . 82 SER CA . 17475 1 571 . 1 1 82 82 SER CB C 13 64.750 0.010 . 1 . 736 . . 82 SER CB . 17475 1 572 . 1 1 82 82 SER N N 15 123.020 0.010 . 1 . 731 . . 82 SER N . 17475 1 stop_ save_