data_17765 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17765 _Entry.Title ; Identification of the key regions that drive functional amyloid formation by the fungal hydrophobin EAS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-06 _Entry.Accession_date 2011-07-06 _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 Ingrid Macindoe . . . 17765 2 Ann Kwan . H. . 17765 3 Vanessa Morris . K. . 17765 4 Joel Mackay . P. . 17765 5 Margie Sunde . . . 17765 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' . 17765 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Fungal protein' . 17765 Hydrophobin . 17765 'Protein self-assembly' . 17765 'Surface active protein' . 17765 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17765 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 420 17765 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 3 . . 2012-04-06 2011-07-06 udpate BMRB 'update entry citation' 17765 2 . . 2012-02-15 2011-07-06 udpate BMRB 'update entry citation' 17765 1 . . 2012-01-24 2011-07-06 original author 'original release' 17765 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2FMC 'Solution structure of the class I hydrophobin EAS' 17765 PDB 2K6A 'Solution structure of EAS D15 truncation mutant' 17765 PDB 2LFN 'BMRB Entry Tracking System' 17765 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17765 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22308366 _Citation.Full_citation . _Citation.Title 'Self-assembly of functional, amphipathic amyloid monolayers by the fungal hydrophobin EAS.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 109 _Citation.Journal_issue 14 _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 E804 _Citation.Page_last E811 _Citation.Year 2012 _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 Ingrid Macindoe . . . 17765 1 2 Ann Kwan . H. . 17765 1 3 Qin Ren . . . 17765 1 4 Vanessa Morris . K. . 17765 1 5 Wenrong Yang . . . 17765 1 6 Joel Mackay . P. . 17765 1 7 Margaret Sunde . . . 17765 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17765 _Assembly.ID 1 _Assembly.Name EAS _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 EAS 1 $EAS A . yes native no no . . . 17765 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 EAS 1 CYS 20 20 SG . 1 EAS 1 CYS 31 31 SG . EAS 20 CYS SG . EAS 31 CYS SG 17765 1 2 coordination single . 1 EAS 1 CYS 19 19 SG . 1 EAS 1 CYS 40 40 SG . EAS 19 CYS SG . EAS 40 CYS SG 17765 1 3 coordination single . 1 EAS 1 CYS 10 10 SG . 1 EAS 1 CYS 46 46 SG . EAS 10 CYS SG . EAS 46 CYS SG 17765 1 4 coordination single . 1 EAS 1 CYS 47 47 SG . 1 EAS 1 CYS 66 66 SG . EAS 47 CYS SG . EAS 66 CYS SG 17765 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EAS _Entity.Sf_category entity _Entity.Sf_framecode EAS _Entity.Entry_ID 17765 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; SATTIGPNTCSIDDYKPYCC QSMSGSASLGCVVGVIGSQC GASVKCCKDDVTNTGNSGLI INAANCVA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residue 1 represents a cloning artifact.' _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'F58G of PDB: 2K6A' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6728.595 _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 no BMRB 15863 . EAS_D15 . . . . . 100.00 68 98.53 98.53 5.40e-37 . . . . 17765 1 2 no PDB 2K6A . "Solution Structure Of Eas D15 Truncation Mutant" . . . . . 100.00 68 98.53 98.53 5.40e-37 . . . . 17765 1 3 no PDB 2LFN . "Identification Of The Key Regions That Drive Functional Amyloid Formation By The Fungal Hydrophobin Eas" . . . . . 100.00 68 100.00 100.00 6.21e-38 . . . . 17765 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 1 SER . 17765 1 2 2 ALA . 17765 1 3 3 THR . 17765 1 4 4 THR . 17765 1 5 5 ILE . 17765 1 6 6 GLY . 17765 1 7 7 PRO . 17765 1 8 8 ASN . 17765 1 9 9 THR . 17765 1 10 10 CYS . 17765 1 11 11 SER . 17765 1 12 12 ILE . 17765 1 13 13 ASP . 17765 1 14 14 ASP . 17765 1 15 15 TYR . 17765 1 16 16 LYS . 17765 1 17 17 PRO . 17765 1 18 18 TYR . 17765 1 19 19 CYS . 17765 1 20 20 CYS . 17765 1 21 21 GLN . 17765 1 22 22 SER . 17765 1 23 23 MET . 17765 1 24 24 SER . 17765 1 25 25 GLY . 17765 1 26 26 SER . 17765 1 27 27 ALA . 17765 1 28 28 SER . 17765 1 29 29 LEU . 17765 1 30 30 GLY . 17765 1 31 31 CYS . 17765 1 32 32 VAL . 17765 1 33 33 VAL . 17765 1 34 34 GLY . 17765 1 35 35 VAL . 17765 1 36 36 ILE . 17765 1 37 37 GLY . 17765 1 38 38 SER . 17765 1 39 39 GLN . 17765 1 40 40 CYS . 17765 1 41 41 GLY . 17765 1 42 42 ALA . 17765 1 43 43 SER . 17765 1 44 44 VAL . 17765 1 45 45 LYS . 17765 1 46 46 CYS . 17765 1 47 47 CYS . 17765 1 48 48 LYS . 17765 1 49 49 ASP . 17765 1 50 50 ASP . 17765 1 51 51 VAL . 17765 1 52 52 THR . 17765 1 53 53 ASN . 17765 1 54 54 THR . 17765 1 55 55 GLY . 17765 1 56 56 ASN . 17765 1 57 57 SER . 17765 1 58 58 GLY . 17765 1 59 59 LEU . 17765 1 60 60 ILE . 17765 1 61 61 ILE . 17765 1 62 62 ASN . 17765 1 63 63 ALA . 17765 1 64 64 ALA . 17765 1 65 65 ASN . 17765 1 66 66 CYS . 17765 1 67 67 VAL . 17765 1 68 68 ALA . 17765 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 17765 1 . ALA 2 2 17765 1 . THR 3 3 17765 1 . THR 4 4 17765 1 . ILE 5 5 17765 1 . GLY 6 6 17765 1 . PRO 7 7 17765 1 . ASN 8 8 17765 1 . THR 9 9 17765 1 . CYS 10 10 17765 1 . SER 11 11 17765 1 . ILE 12 12 17765 1 . ASP 13 13 17765 1 . ASP 14 14 17765 1 . TYR 15 15 17765 1 . LYS 16 16 17765 1 . PRO 17 17 17765 1 . TYR 18 18 17765 1 . CYS 19 19 17765 1 . CYS 20 20 17765 1 . GLN 21 21 17765 1 . SER 22 22 17765 1 . MET 23 23 17765 1 . SER 24 24 17765 1 . GLY 25 25 17765 1 . SER 26 26 17765 1 . ALA 27 27 17765 1 . SER 28 28 17765 1 . LEU 29 29 17765 1 . GLY 30 30 17765 1 . CYS 31 31 17765 1 . VAL 32 32 17765 1 . VAL 33 33 17765 1 . GLY 34 34 17765 1 . VAL 35 35 17765 1 . ILE 36 36 17765 1 . GLY 37 37 17765 1 . SER 38 38 17765 1 . GLN 39 39 17765 1 . CYS 40 40 17765 1 . GLY 41 41 17765 1 . ALA 42 42 17765 1 . SER 43 43 17765 1 . VAL 44 44 17765 1 . LYS 45 45 17765 1 . CYS 46 46 17765 1 . CYS 47 47 17765 1 . LYS 48 48 17765 1 . ASP 49 49 17765 1 . ASP 50 50 17765 1 . VAL 51 51 17765 1 . THR 52 52 17765 1 . ASN 53 53 17765 1 . THR 54 54 17765 1 . GLY 55 55 17765 1 . ASN 56 56 17765 1 . SER 57 57 17765 1 . GLY 58 58 17765 1 . LEU 59 59 17765 1 . ILE 60 60 17765 1 . ILE 61 61 17765 1 . ASN 62 62 17765 1 . ALA 63 63 17765 1 . ALA 64 64 17765 1 . ASN 65 65 17765 1 . CYS 66 66 17765 1 . VAL 67 67 17765 1 . ALA 68 68 17765 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 17765 _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 $EAS . 5141 organism . 'Neurospora crassa' 'Neurospora crassa' . . Eukaryota Fungi Neurospora crassa . . . . . . . . . . . . . . . . eas . . . . 17765 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 17765 _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 $EAS . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pHUE . . . . . . 17765 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17765 _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 EAS 'natural abundance' . . 1 $EAS . . 890 . . uM . . . . 17765 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17765 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17765 1 4 DSS 'natural abundance' . . . . . . . 20 34 uM . . . . 17765 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17765 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17765 _Sample.ID 2 _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 EAS '[U-98% 15N]' . . 1 $EAS . . 280 . . uM . . . . 17765 2 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17765 2 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17765 2 4 DSS 'natural abundance' . . . . . . . 20 34 uM . . . . 17765 2 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17765 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17765 _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' 20 . mM 17765 1 pH 7 . pH 17765 1 pressure 1 . atm 17765 1 temperature 298 . K 17765 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17765 _Sample_condition_list.ID 2 _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' 20 . mM 17765 2 pH 6 . pH 17765 2 pressure 1 . atm 17765 2 temperature 298 . K 17765 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17765 _Software.ID 1 _Software.Name TOPSPIN _Software.Version v1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17765 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17765 1 processing 17765 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17765 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17765 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17765 2 'data analysis' 17765 2 'peak picking' 17765 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17765 _Software.ID 3 _Software.Name ARIA _Software.Version v1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 17765 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17765 3 'structure solution' 17765 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17765 _Software.ID 4 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17765 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17765 4 'structure solution' 17765 4 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 17765 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 17765 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 17765 5 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 17765 _Software.ID 6 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 17765 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17765 6 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 17765 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17765 _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 . 600 . . . 17765 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 17765 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17765 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17765 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17765 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17765 1 5 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17765 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 17765 _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 0.00 internal direct 1.000000000 . . . . . . . . . 17765 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 17765 _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 DQF-COSY' . . . 17765 1 2 '2D 1H-1H TOCSY' . . . 17765 1 3 '2D 1H-1H NOESY' . . . 17765 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 SER HA H 1 4.091 0.002 . 1 . . . A 1 SER HA . 17765 1 2 . 1 1 2 2 ALA H H 1 8.617 0.001 . 1 . . . A 2 ALA H . 17765 1 3 . 1 1 2 2 ALA HA H 1 4.562 0.003 . 1 . . . A 2 ALA HA . 17765 1 4 . 1 1 2 2 ALA HB1 H 1 1.224 0.003 . 1 . . . A 2 ALA HB1 . 17765 1 5 . 1 1 2 2 ALA HB2 H 1 1.224 0.003 . 1 . . . A 2 ALA HB2 . 17765 1 6 . 1 1 2 2 ALA HB3 H 1 1.224 0.003 . 1 . . . A 2 ALA HB3 . 17765 1 7 . 1 1 3 3 THR H H 1 8.142 0.001 . 1 . . . A 3 THR H . 17765 1 8 . 1 1 3 3 THR HA H 1 4.394 0.003 . 1 . . . A 3 THR HA . 17765 1 9 . 1 1 3 3 THR HB H 1 3.932 0.002 . 1 . . . A 3 THR HB . 17765 1 10 . 1 1 3 3 THR HG21 H 1 1.125 0.003 . 1 . . . A 3 THR HG21 . 17765 1 11 . 1 1 3 3 THR HG22 H 1 1.125 0.003 . 1 . . . A 3 THR HG22 . 17765 1 12 . 1 1 3 3 THR HG23 H 1 1.125 0.003 . 1 . . . A 3 THR HG23 . 17765 1 13 . 1 1 4 4 THR H H 1 8.659 0.001 . 1 . . . A 4 THR H . 17765 1 14 . 1 1 4 4 THR HA H 1 4.615 0.003 . 1 . . . A 4 THR HA . 17765 1 15 . 1 1 4 4 THR HB H 1 3.859 0.003 . 1 . . . A 4 THR HB . 17765 1 16 . 1 1 4 4 THR HG21 H 1 0.955 0.002 . 1 . . . A 4 THR HG21 . 17765 1 17 . 1 1 4 4 THR HG22 H 1 0.955 0.002 . 1 . . . A 4 THR HG22 . 17765 1 18 . 1 1 4 4 THR HG23 H 1 0.955 0.002 . 1 . . . A 4 THR HG23 . 17765 1 19 . 1 1 5 5 ILE H H 1 8.634 0.003 . 1 . . . A 5 ILE H . 17765 1 20 . 1 1 5 5 ILE HA H 1 3.832 0.002 . 1 . . . A 5 ILE HA . 17765 1 21 . 1 1 5 5 ILE HB H 1 1.958 0.002 . 1 . . . A 5 ILE HB . 17765 1 22 . 1 1 5 5 ILE HG12 H 1 1.373 0.003 . 1 . . . A 5 ILE HG12 . 17765 1 23 . 1 1 5 5 ILE HG13 H 1 1.034 0.003 . 1 . . . A 5 ILE HG13 . 17765 1 24 . 1 1 5 5 ILE HG21 H 1 0.636 0.005 . 1 . . . A 5 ILE HG21 . 17765 1 25 . 1 1 5 5 ILE HG22 H 1 0.636 0.005 . 1 . . . A 5 ILE HG22 . 17765 1 26 . 1 1 5 5 ILE HG23 H 1 0.636 0.005 . 1 . . . A 5 ILE HG23 . 17765 1 27 . 1 1 5 5 ILE HD11 H 1 0.604 0.005 . 1 . . . A 5 ILE HD11 . 17765 1 28 . 1 1 5 5 ILE HD12 H 1 0.604 0.005 . 1 . . . A 5 ILE HD12 . 17765 1 29 . 1 1 5 5 ILE HD13 H 1 0.604 0.005 . 1 . . . A 5 ILE HD13 . 17765 1 30 . 1 1 6 6 GLY H H 1 8.828 0.003 . 1 . . . A 6 GLY H . 17765 1 31 . 1 1 6 6 GLY HA2 H 1 3.947 0.002 . 1 . . . A 6 GLY HA2 . 17765 1 32 . 1 1 6 6 GLY HA3 H 1 4.648 0.002 . 1 . . . A 6 GLY HA3 . 17765 1 33 . 1 1 7 7 PRO HA H 1 4.254 0.002 . 1 . . . A 7 PRO HA . 17765 1 34 . 1 1 7 7 PRO HB2 H 1 1.892 0.002 . 1 . . . A 7 PRO HB2 . 17765 1 35 . 1 1 7 7 PRO HB3 H 1 2.292 0.001 . 1 . . . A 7 PRO HB3 . 17765 1 36 . 1 1 7 7 PRO HG2 H 1 1.974 0.002 . 1 . . . A 7 PRO QG . 17765 1 37 . 1 1 7 7 PRO HG3 H 1 1.974 0.002 . 1 . . . A 7 PRO QG . 17765 1 38 . 1 1 7 7 PRO HD2 H 1 3.479 0.003 . 1 . . . A 7 PRO HD2 . 17765 1 39 . 1 1 7 7 PRO HD3 H 1 3.685 0.001 . 1 . . . A 7 PRO HD3 . 17765 1 40 . 1 1 8 8 ASN H H 1 8.536 0.002 . 1 . . . A 8 ASN H . 17765 1 41 . 1 1 8 8 ASN HA H 1 4.846 0.001 . 1 . . . A 8 ASN HA . 17765 1 42 . 1 1 8 8 ASN HB2 H 1 2.593 0.002 . 1 . . . A 8 ASN HB2 . 17765 1 43 . 1 1 8 8 ASN HB3 H 1 2.864 0.001 . 1 . . . A 8 ASN HB3 . 17765 1 44 . 1 1 8 8 ASN HD21 H 1 6.851 0.002 . 1 . . . A 8 ASN HD21 . 17765 1 45 . 1 1 8 8 ASN HD22 H 1 7.505 0.001 . 1 . . . A 8 ASN HD22 . 17765 1 46 . 1 1 9 9 THR H H 1 7.559 0.002 . 1 . . . A 9 THR H . 17765 1 47 . 1 1 9 9 THR HA H 1 3.758 0.002 . 1 . . . A 9 THR HA . 17765 1 48 . 1 1 9 9 THR HB H 1 3.914 0.004 . 1 . . . A 9 THR HB . 17765 1 49 . 1 1 9 9 THR HG21 H 1 1.215 0.002 . 1 . . . A 9 THR HG21 . 17765 1 50 . 1 1 9 9 THR HG22 H 1 1.215 0.002 . 1 . . . A 9 THR HG22 . 17765 1 51 . 1 1 9 9 THR HG23 H 1 1.215 0.002 . 1 . . . A 9 THR HG23 . 17765 1 52 . 1 1 10 10 CYS H H 1 8.554 0.003 . 1 . . . A 10 CYS H . 17765 1 53 . 1 1 10 10 CYS HA H 1 4.897 0.003 . 1 . . . A 10 CYS HA . 17765 1 54 . 1 1 10 10 CYS HB2 H 1 2.593 0.004 . 1 . . . A 10 CYS HB2 . 17765 1 55 . 1 1 10 10 CYS HB3 H 1 2.957 0.003 . 1 . . . A 10 CYS HB3 . 17765 1 56 . 1 1 11 11 SER H H 1 8.488 0.003 . 1 . . . A 11 SER H . 17765 1 57 . 1 1 11 11 SER HA H 1 4.441 0.002 . 1 . . . A 11 SER HA . 17765 1 58 . 1 1 11 11 SER HB2 H 1 3.756 0.006 . 1 . . . A 11 SER HB2 . 17765 1 59 . 1 1 11 11 SER HB3 H 1 3.861 0.003 . 1 . . . A 11 SER HB3 . 17765 1 60 . 1 1 12 12 ILE H H 1 7.392 0.003 . 1 . . . A 12 ILE H . 17765 1 61 . 1 1 12 12 ILE HA H 1 4.126 0.003 . 1 . . . A 12 ILE HA . 17765 1 62 . 1 1 12 12 ILE HB H 1 1.268 0.002 . 1 . . . A 12 ILE HB . 17765 1 63 . 1 1 12 12 ILE HG12 H 1 0.848 0.002 . 1 . . . A 12 ILE HG12 . 17765 1 64 . 1 1 12 12 ILE HG13 H 1 1.241 0.002 . 1 . . . A 12 ILE HG13 . 17765 1 65 . 1 1 12 12 ILE HG21 H 1 0.797 0.004 . 1 . . . A 12 ILE HG21 . 17765 1 66 . 1 1 12 12 ILE HG22 H 1 0.797 0.004 . 1 . . . A 12 ILE HG22 . 17765 1 67 . 1 1 12 12 ILE HG23 H 1 0.797 0.004 . 1 . . . A 12 ILE HG23 . 17765 1 68 . 1 1 12 12 ILE HD11 H 1 0.457 0.003 . 1 . . . A 12 ILE HD11 . 17765 1 69 . 1 1 12 12 ILE HD12 H 1 0.457 0.003 . 1 . . . A 12 ILE HD12 . 17765 1 70 . 1 1 12 12 ILE HD13 H 1 0.457 0.003 . 1 . . . A 12 ILE HD13 . 17765 1 71 . 1 1 13 13 ASP H H 1 8.694 0.004 . 1 . . . A 13 ASP H . 17765 1 72 . 1 1 13 13 ASP HA H 1 4.361 0.002 . 1 . . . A 13 ASP HA . 17765 1 73 . 1 1 13 13 ASP HB2 H 1 2.746 0.002 . 1 . . . A 13 ASP QB . 17765 1 74 . 1 1 13 13 ASP HB3 H 1 2.746 0.002 . 1 . . . A 13 ASP QB . 17765 1 75 . 1 1 14 14 ASP H H 1 8.640 0.002 . 1 . . . A 14 ASP H . 17765 1 76 . 1 1 14 14 ASP HA H 1 4.373 0.001 . 1 . . . A 14 ASP HA . 17765 1 77 . 1 1 14 14 ASP HB2 H 1 2.934 0.005 . 1 . . . A 14 ASP HB2 . 17765 1 78 . 1 1 14 14 ASP HB3 H 1 2.972 0.002 . 1 . . . A 14 ASP HB3 . 17765 1 79 . 1 1 15 15 TYR H H 1 7.970 0.003 . 1 . . . A 15 TYR H . 17765 1 80 . 1 1 15 15 TYR HA H 1 4.639 0.002 . 1 . . . A 15 TYR HA . 17765 1 81 . 1 1 15 15 TYR HB2 H 1 2.392 0.003 . 1 . . . A 15 TYR HB2 . 17765 1 82 . 1 1 15 15 TYR HB3 H 1 3.099 0.006 . 1 . . . A 15 TYR HB3 . 17765 1 83 . 1 1 15 15 TYR HD1 H 1 6.880 0.002 . 3 . . . A 15 TYR HD1 . 17765 1 84 . 1 1 15 15 TYR HD2 H 1 6.880 0.002 . 3 . . . A 15 TYR HD2 . 17765 1 85 . 1 1 15 15 TYR HE1 H 1 6.670 0.002 . 3 . . . A 15 TYR HE1 . 17765 1 86 . 1 1 15 15 TYR HE2 H 1 6.670 0.002 . 3 . . . A 15 TYR HE2 . 17765 1 87 . 1 1 16 16 LYS H H 1 8.655 0.003 . 1 . . . A 16 LYS H . 17765 1 88 . 1 1 16 16 LYS HA H 1 4.794 0.003 . 1 . . . A 16 LYS HA . 17765 1 89 . 1 1 16 16 LYS HB2 H 1 1.744 0.003 . 1 . . . A 16 LYS QB . 17765 1 90 . 1 1 16 16 LYS HB3 H 1 1.744 0.003 . 1 . . . A 16 LYS QB . 17765 1 91 . 1 1 16 16 LYS HG2 H 1 1.358 0.006 . 1 . . . A 16 LYS HG2 . 17765 1 92 . 1 1 16 16 LYS HG3 H 1 1.632 0.004 . 1 . . . A 16 LYS HG3 . 17765 1 93 . 1 1 16 16 LYS HD2 H 1 1.574 0.001 . 1 . . . A 16 LYS QD . 17765 1 94 . 1 1 16 16 LYS HD3 H 1 1.574 0.001 . 1 . . . A 16 LYS QD . 17765 1 95 . 1 1 16 16 LYS HE2 H 1 2.908 0.004 . 1 . . . A 16 LYS QE . 17765 1 96 . 1 1 16 16 LYS HE3 H 1 2.908 0.004 . 1 . . . A 16 LYS QE . 17765 1 97 . 1 1 16 16 LYS HZ1 H 1 7.449 0.003 . 1 . . . A 16 LYS HZ1 . 17765 1 98 . 1 1 16 16 LYS HZ2 H 1 7.449 0.003 . 1 . . . A 16 LYS HZ2 . 17765 1 99 . 1 1 16 16 LYS HZ3 H 1 7.449 0.003 . 1 . . . A 16 LYS HZ3 . 17765 1 100 . 1 1 17 17 PRO HA H 1 5.205 0.002 . 1 . . . A 17 PRO HA . 17765 1 101 . 1 1 17 17 PRO HB2 H 1 1.940 0.003 . 1 . . . A 17 PRO HB2 . 17765 1 102 . 1 1 17 17 PRO HB3 H 1 1.888 0.002 . 1 . . . A 17 PRO HB3 . 17765 1 103 . 1 1 17 17 PRO HG2 H 1 2.169 0.002 . 1 . . . A 17 PRO HG2 . 17765 1 104 . 1 1 17 17 PRO HG3 H 1 1.613 0.004 . 1 . . . A 17 PRO HG3 . 17765 1 105 . 1 1 17 17 PRO HD2 H 1 3.566 0.003 . 1 . . . A 17 PRO HD2 . 17765 1 106 . 1 1 17 17 PRO HD3 H 1 3.648 0.002 . 1 . . . A 17 PRO HD3 . 17765 1 107 . 1 1 18 18 TYR H H 1 9.475 0.003 . 1 . . . A 18 TYR H . 17765 1 108 . 1 1 18 18 TYR HA H 1 4.653 0.002 . 1 . . . A 18 TYR HA . 17765 1 109 . 1 1 18 18 TYR HB2 H 1 2.569 0.003 . 1 . . . A 18 TYR HB2 . 17765 1 110 . 1 1 18 18 TYR HB3 H 1 2.706 0.004 . 1 . . . A 18 TYR HB3 . 17765 1 111 . 1 1 18 18 TYR HD1 H 1 6.730 0.002 . 3 . . . A 18 TYR HD1 . 17765 1 112 . 1 1 18 18 TYR HD2 H 1 6.730 0.002 . 3 . . . A 18 TYR HD2 . 17765 1 113 . 1 1 18 18 TYR HE1 H 1 6.524 0.003 . 3 . . . A 18 TYR HE1 . 17765 1 114 . 1 1 18 18 TYR HE2 H 1 6.524 0.003 . 3 . . . A 18 TYR HE2 . 17765 1 115 . 1 1 19 19 CYS H H 1 9.004 0.004 . 1 . . . A 19 CYS H . 17765 1 116 . 1 1 19 19 CYS HA H 1 5.358 0.002 . 1 . . . A 19 CYS HA . 17765 1 117 . 1 1 19 19 CYS HB2 H 1 2.720 0.004 . 1 . . . A 19 CYS HB2 . 17765 1 118 . 1 1 19 19 CYS HB3 H 1 3.009 0.003 . 1 . . . A 19 CYS HB3 . 17765 1 119 . 1 1 20 20 CYS H H 1 9.838 0.002 . 1 . . . A 20 CYS H . 17765 1 120 . 1 1 20 20 CYS HA H 1 5.597 0.001 . 1 . . . A 20 CYS HA . 17765 1 121 . 1 1 20 20 CYS HB2 H 1 2.708 0.006 . 1 . . . A 20 CYS HB2 . 17765 1 122 . 1 1 20 20 CYS HB3 H 1 2.833 0.005 . 1 . . . A 20 CYS HB3 . 17765 1 123 . 1 1 21 21 GLN H H 1 8.900 0.003 . 1 . . . A 21 GLN H . 17765 1 124 . 1 1 21 21 GLN HA H 1 4.620 0.004 . 1 . . . A 21 GLN HA . 17765 1 125 . 1 1 21 21 GLN HB2 H 1 1.997 0.002 . 1 . . . A 21 GLN HB2 . 17765 1 126 . 1 1 21 21 GLN HB3 H 1 2.096 0.004 . 1 . . . A 21 GLN HB3 . 17765 1 127 . 1 1 21 21 GLN HG2 H 1 2.381 0.003 . 1 . . . A 21 GLN QG . 17765 1 128 . 1 1 21 21 GLN HG3 H 1 2.381 0.003 . 1 . . . A 21 GLN QG . 17765 1 129 . 1 1 21 21 GLN HE21 H 1 6.801 0.003 . 1 . . . A 21 GLN HE21 . 17765 1 130 . 1 1 21 21 GLN HE22 H 1 7.474 0.003 . 1 . . . A 21 GLN HE22 . 17765 1 131 . 1 1 22 22 SER H H 1 8.529 0.001 . 1 . . . A 22 SER H . 17765 1 132 . 1 1 22 22 SER HA H 1 4.461 0.003 . 1 . . . A 22 SER HA . 17765 1 133 . 1 1 22 22 SER HB2 H 1 3.785 0.003 . 1 . . . A 22 SER QB . 17765 1 134 . 1 1 22 22 SER HB3 H 1 3.785 0.003 . 1 . . . A 22 SER QB . 17765 1 135 . 1 1 23 23 MET H H 1 8.566 0.002 . 1 . . . A 23 MET H . 17765 1 136 . 1 1 23 23 MET HA H 1 4.632 0.001 . 1 . . . A 23 MET HA . 17765 1 137 . 1 1 23 23 MET HB2 H 1 1.845 0.002 . 1 . . . A 23 MET HB2 . 17765 1 138 . 1 1 23 23 MET HB3 H 1 2.009 0.001 . 1 . . . A 23 MET HB3 . 17765 1 139 . 1 1 23 23 MET HG2 H 1 2.420 0.002 . 1 . . . A 23 MET QG . 17765 1 140 . 1 1 23 23 MET HG3 H 1 2.420 0.002 . 1 . . . A 23 MET QG . 17765 1 141 . 1 1 23 23 MET HE1 H 1 0.686 0.006 . 1 . . . A 23 MET HE1 . 17765 1 142 . 1 1 23 23 MET HE2 H 1 0.686 0.006 . 1 . . . A 23 MET HE2 . 17765 1 143 . 1 1 23 23 MET HE3 H 1 0.686 0.006 . 1 . . . A 23 MET HE3 . 17765 1 144 . 1 1 24 24 SER H H 1 8.534 0.002 . 1 . . . A 24 SER H . 17765 1 145 . 1 1 24 24 SER HA H 1 4.254 0.001 . 1 . . . A 24 SER HA . 17765 1 146 . 1 1 24 24 SER HB2 H 1 3.782 0.005 . 1 . . . A 24 SER QB . 17765 1 147 . 1 1 24 24 SER HB3 H 1 3.782 0.005 . 1 . . . A 24 SER QB . 17765 1 148 . 1 1 25 25 GLY H H 1 8.729 0.001 . 1 . . . A 25 GLY H . 17765 1 149 . 1 1 25 25 GLY HA2 H 1 3.760 0.010 . 1 . . . A 25 GLY HA2 . 17765 1 150 . 1 1 25 25 GLY HA3 H 1 4.028 0.001 . 1 . . . A 25 GLY HA3 . 17765 1 151 . 1 1 26 26 SER H H 1 7.873 0.004 . 1 . . . A 26 SER H . 17765 1 152 . 1 1 26 26 SER HA H 1 4.575 0.003 . 1 . . . A 26 SER HA . 17765 1 153 . 1 1 26 26 SER HB2 H 1 3.850 0.002 . 1 . . . A 26 SER HB2 . 17765 1 154 . 1 1 26 26 SER HB3 H 1 3.695 0.003 . 1 . . . A 26 SER HB3 . 17765 1 155 . 1 1 27 27 ALA H H 1 8.435 0.003 . 1 . . . A 27 ALA H . 17765 1 156 . 1 1 27 27 ALA HA H 1 4.487 0.002 . 1 . . . A 27 ALA HA . 17765 1 157 . 1 1 27 27 ALA HB1 H 1 1.383 0.004 . 1 . . . A 27 ALA HB1 . 17765 1 158 . 1 1 27 27 ALA HB2 H 1 1.383 0.004 . 1 . . . A 27 ALA HB2 . 17765 1 159 . 1 1 27 27 ALA HB3 H 1 1.383 0.004 . 1 . . . A 27 ALA HB3 . 17765 1 160 . 1 1 28 28 SER H H 1 8.134 0.005 . 1 . . . A 28 SER H . 17765 1 161 . 1 1 28 28 SER HA H 1 4.650 0.001 . 1 . . . A 28 SER HA . 17765 1 162 . 1 1 28 28 SER HB2 H 1 3.596 0.003 . 1 . . . A 28 SER HB2 . 17765 1 163 . 1 1 28 28 SER HB3 H 1 3.633 0.005 . 1 . . . A 28 SER HB3 . 17765 1 164 . 1 1 29 29 LEU H H 1 8.763 0.004 . 1 . . . A 29 LEU H . 17765 1 165 . 1 1 29 29 LEU HA H 1 4.635 0.001 . 1 . . . A 29 LEU HA . 17765 1 166 . 1 1 29 29 LEU HB2 H 1 1.697 0.001 . 1 . . . A 29 LEU QB . 17765 1 167 . 1 1 29 29 LEU HB3 H 1 1.697 0.001 . 1 . . . A 29 LEU QB . 17765 1 168 . 1 1 29 29 LEU HG H 1 1.492 0.002 . 1 . . . A 29 LEU HG . 17765 1 169 . 1 1 29 29 LEU HD11 H 1 0.702 0.003 . 1 . . . A 29 LEU HD11 . 17765 1 170 . 1 1 29 29 LEU HD12 H 1 0.702 0.003 . 1 . . . A 29 LEU HD12 . 17765 1 171 . 1 1 29 29 LEU HD13 H 1 0.702 0.003 . 1 . . . A 29 LEU HD13 . 17765 1 172 . 1 1 29 29 LEU HD21 H 1 1.179 0.004 . 1 . . . A 29 LEU HD21 . 17765 1 173 . 1 1 29 29 LEU HD22 H 1 1.179 0.004 . 1 . . . A 29 LEU HD22 . 17765 1 174 . 1 1 29 29 LEU HD23 H 1 1.179 0.004 . 1 . . . A 29 LEU HD23 . 17765 1 175 . 1 1 30 30 GLY H H 1 8.580 0.001 . 1 . . . A 30 GLY H . 17765 1 176 . 1 1 30 30 GLY HA2 H 1 3.546 0.003 . 1 . . . A 30 GLY HA2 . 17765 1 177 . 1 1 30 30 GLY HA3 H 1 4.595 0.003 . 1 . . . A 30 GLY HA3 . 17765 1 178 . 1 1 31 31 CYS H H 1 8.786 0.002 . 1 . . . A 31 CYS H . 17765 1 179 . 1 1 31 31 CYS HA H 1 5.662 0.004 . 1 . . . A 31 CYS HA . 17765 1 180 . 1 1 31 31 CYS HB2 H 1 2.635 0.003 . 1 . . . A 31 CYS HB2 . 17765 1 181 . 1 1 31 31 CYS HB3 H 1 2.833 0.002 . 1 . . . A 31 CYS HB3 . 17765 1 182 . 1 1 32 32 VAL H H 1 8.361 0.004 . 1 . . . A 32 VAL H . 17765 1 183 . 1 1 32 32 VAL HA H 1 4.724 0.001 . 1 . . . A 32 VAL HA . 17765 1 184 . 1 1 32 32 VAL HB H 1 2.179 0.003 . 1 . . . A 32 VAL HB . 17765 1 185 . 1 1 32 32 VAL HG11 H 1 0.894 0.004 . 1 . . . A 32 VAL HG11 . 17765 1 186 . 1 1 32 32 VAL HG12 H 1 0.894 0.004 . 1 . . . A 32 VAL HG12 . 17765 1 187 . 1 1 32 32 VAL HG13 H 1 0.894 0.004 . 1 . . . A 32 VAL HG13 . 17765 1 188 . 1 1 32 32 VAL HG21 H 1 0.989 0.008 . 1 . . . A 32 VAL HG21 . 17765 1 189 . 1 1 32 32 VAL HG22 H 1 0.989 0.008 . 1 . . . A 32 VAL HG22 . 17765 1 190 . 1 1 32 32 VAL HG23 H 1 0.989 0.008 . 1 . . . A 32 VAL HG23 . 17765 1 191 . 1 1 33 33 VAL H H 1 8.635 0.003 . 1 . . . A 33 VAL H . 17765 1 192 . 1 1 33 33 VAL HA H 1 3.370 0.001 . 1 . . . A 33 VAL HA . 17765 1 193 . 1 1 33 33 VAL HB H 1 1.828 0.003 . 1 . . . A 33 VAL HB . 17765 1 194 . 1 1 33 33 VAL HG11 H 1 0.747 0.003 . 1 . . . A 33 VAL HG11 . 17765 1 195 . 1 1 33 33 VAL HG12 H 1 0.747 0.003 . 1 . . . A 33 VAL HG12 . 17765 1 196 . 1 1 33 33 VAL HG13 H 1 0.747 0.003 . 1 . . . A 33 VAL HG13 . 17765 1 197 . 1 1 33 33 VAL HG21 H 1 0.907 0.002 . 1 . . . A 33 VAL HG21 . 17765 1 198 . 1 1 33 33 VAL HG22 H 1 0.907 0.002 . 1 . . . A 33 VAL HG22 . 17765 1 199 . 1 1 33 33 VAL HG23 H 1 0.907 0.002 . 1 . . . A 33 VAL HG23 . 17765 1 200 . 1 1 34 34 GLY H H 1 8.088 0.003 . 1 . . . A 34 GLY H . 17765 1 201 . 1 1 34 34 GLY HA2 H 1 2.738 0.002 . 1 . . . A 34 GLY HA2 . 17765 1 202 . 1 1 34 34 GLY HA3 H 1 4.044 0.003 . 1 . . . A 34 GLY HA3 . 17765 1 203 . 1 1 35 35 VAL H H 1 7.785 0.003 . 1 . . . A 35 VAL H . 17765 1 204 . 1 1 35 35 VAL HA H 1 3.925 0.002 . 1 . . . A 35 VAL HA . 17765 1 205 . 1 1 35 35 VAL HB H 1 1.835 0.002 . 1 . . . A 35 VAL HB . 17765 1 206 . 1 1 35 35 VAL HG11 H 1 0.846 0.002 . 1 . . . A 35 VAL HG11 . 17765 1 207 . 1 1 35 35 VAL HG12 H 1 0.846 0.002 . 1 . . . A 35 VAL HG12 . 17765 1 208 . 1 1 35 35 VAL HG13 H 1 0.846 0.002 . 1 . . . A 35 VAL HG13 . 17765 1 209 . 1 1 35 35 VAL HG21 H 1 0.871 0.002 . 1 . . . A 35 VAL HG21 . 17765 1 210 . 1 1 35 35 VAL HG22 H 1 0.871 0.002 . 1 . . . A 35 VAL HG22 . 17765 1 211 . 1 1 35 35 VAL HG23 H 1 0.871 0.002 . 1 . . . A 35 VAL HG23 . 17765 1 212 . 1 1 36 36 ILE H H 1 8.614 0.002 . 1 . . . A 36 ILE H . 17765 1 213 . 1 1 36 36 ILE HA H 1 3.360 0.003 . 1 . . . A 36 ILE HA . 17765 1 214 . 1 1 36 36 ILE HB H 1 1.736 0.003 . 1 . . . A 36 ILE HB . 17765 1 215 . 1 1 36 36 ILE HG12 H 1 0.743 0.003 . 1 . . . A 36 ILE HG12 . 17765 1 216 . 1 1 36 36 ILE HG13 H 1 0.991 0.003 . 1 . . . A 36 ILE HG13 . 17765 1 217 . 1 1 36 36 ILE HG21 H 1 0.803 0.003 . 1 . . . A 36 ILE HG21 . 17765 1 218 . 1 1 36 36 ILE HG22 H 1 0.803 0.003 . 1 . . . A 36 ILE HG22 . 17765 1 219 . 1 1 36 36 ILE HG23 H 1 0.803 0.003 . 1 . . . A 36 ILE HG23 . 17765 1 220 . 1 1 36 36 ILE HD11 H 1 1.505 0.003 . 1 . . . A 36 ILE HD11 . 17765 1 221 . 1 1 36 36 ILE HD12 H 1 1.505 0.003 . 1 . . . A 36 ILE HD12 . 17765 1 222 . 1 1 36 36 ILE HD13 H 1 1.505 0.003 . 1 . . . A 36 ILE HD13 . 17765 1 223 . 1 1 37 37 GLY H H 1 9.037 0.002 . 1 . . . A 37 GLY H . 17765 1 224 . 1 1 37 37 GLY HA2 H 1 3.527 0.003 . 1 . . . A 37 GLY HA2 . 17765 1 225 . 1 1 37 37 GLY HA3 H 1 4.343 0.005 . 1 . . . A 37 GLY HA3 . 17765 1 226 . 1 1 38 38 SER H H 1 8.150 0.002 . 1 . . . A 38 SER H . 17765 1 227 . 1 1 38 38 SER HA H 1 4.495 0.001 . 1 . . . A 38 SER HA . 17765 1 228 . 1 1 38 38 SER HB2 H 1 3.801 0.004 . 1 . . . A 38 SER HB2 . 17765 1 229 . 1 1 38 38 SER HB3 H 1 3.937 0.002 . 1 . . . A 38 SER HB3 . 17765 1 230 . 1 1 39 39 GLN H H 1 8.429 0.002 . 1 . . . A 39 GLN H . 17765 1 231 . 1 1 39 39 GLN HA H 1 4.825 0.004 . 1 . . . A 39 GLN HA . 17765 1 232 . 1 1 39 39 GLN HB2 H 1 1.699 0.005 . 1 . . . A 39 GLN HB2 . 17765 1 233 . 1 1 39 39 GLN HB3 H 1 1.868 0.004 . 1 . . . A 39 GLN HB3 . 17765 1 234 . 1 1 39 39 GLN HG2 H 1 2.155 0.005 . 1 . . . A 39 GLN HG2 . 17765 1 235 . 1 1 39 39 GLN HG3 H 1 2.242 0.006 . 1 . . . A 39 GLN HG3 . 17765 1 236 . 1 1 39 39 GLN HE21 H 1 6.694 0.002 . 1 . . . A 39 GLN HE21 . 17765 1 237 . 1 1 39 39 GLN HE22 H 1 7.318 0.001 . 1 . . . A 39 GLN HE22 . 17765 1 238 . 1 1 40 40 CYS H H 1 8.974 0.004 . 1 . . . A 40 CYS H . 17765 1 239 . 1 1 40 40 CYS HA H 1 4.987 0.004 . 1 . . . A 40 CYS HA . 17765 1 240 . 1 1 40 40 CYS HB2 H 1 2.561 0.003 . 1 . . . A 40 CYS HB2 . 17765 1 241 . 1 1 40 40 CYS HB3 H 1 2.926 0.002 . 1 . . . A 40 CYS HB3 . 17765 1 242 . 1 1 41 41 GLY H H 1 9.375 0.002 . 1 . . . A 41 GLY H . 17765 1 243 . 1 1 41 41 GLY HA2 H 1 3.669 0.003 . 1 . . . A 41 GLY HA2 . 17765 1 244 . 1 1 41 41 GLY HA3 H 1 4.325 0.003 . 1 . . . A 41 GLY HA3 . 17765 1 245 . 1 1 42 42 ALA H H 1 7.131 0.003 . 1 . . . A 42 ALA H . 17765 1 246 . 1 1 42 42 ALA HA H 1 4.658 0.003 . 1 . . . A 42 ALA HA . 17765 1 247 . 1 1 42 42 ALA HB1 H 1 1.323 0.001 . 1 . . . A 42 ALA HB1 . 17765 1 248 . 1 1 42 42 ALA HB2 H 1 1.323 0.001 . 1 . . . A 42 ALA HB2 . 17765 1 249 . 1 1 42 42 ALA HB3 H 1 1.323 0.001 . 1 . . . A 42 ALA HB3 . 17765 1 250 . 1 1 43 43 SER H H 1 8.325 0.001 . 1 . . . A 43 SER H . 17765 1 251 . 1 1 43 43 SER HA H 1 4.748 0.002 . 1 . . . A 43 SER HA . 17765 1 252 . 1 1 43 43 SER HB2 H 1 3.688 0.002 . 1 . . . A 43 SER QB . 17765 1 253 . 1 1 43 43 SER HB3 H 1 3.688 0.002 . 1 . . . A 43 SER QB . 17765 1 254 . 1 1 44 44 VAL H H 1 8.784 0.001 . 1 . . . A 44 VAL H . 17765 1 255 . 1 1 44 44 VAL HA H 1 4.652 0.001 . 1 . . . A 44 VAL HA . 17765 1 256 . 1 1 44 44 VAL HB H 1 1.970 0.001 . 1 . . . A 44 VAL HB . 17765 1 257 . 1 1 44 44 VAL HG11 H 1 0.760 0.004 . 1 . . . A 44 VAL HG11 . 17765 1 258 . 1 1 44 44 VAL HG12 H 1 0.760 0.004 . 1 . . . A 44 VAL HG12 . 17765 1 259 . 1 1 44 44 VAL HG13 H 1 0.760 0.004 . 1 . . . A 44 VAL HG13 . 17765 1 260 . 1 1 44 44 VAL HG21 H 1 0.832 0.004 . 1 . . . A 44 VAL HG21 . 17765 1 261 . 1 1 44 44 VAL HG22 H 1 0.832 0.004 . 1 . . . A 44 VAL HG22 . 17765 1 262 . 1 1 44 44 VAL HG23 H 1 0.832 0.004 . 1 . . . A 44 VAL HG23 . 17765 1 263 . 1 1 45 45 LYS H H 1 9.015 0.004 . 1 . . . A 45 LYS H . 17765 1 264 . 1 1 45 45 LYS HA H 1 4.821 0.001 . 1 . . . A 45 LYS HA . 17765 1 265 . 1 1 45 45 LYS HB2 H 1 1.685 0.003 . 1 . . . A 45 LYS QB . 17765 1 266 . 1 1 45 45 LYS HB3 H 1 1.685 0.003 . 1 . . . A 45 LYS QB . 17765 1 267 . 1 1 45 45 LYS HG2 H 1 1.179 0.001 . 1 . . . A 45 LYS HG2 . 17765 1 268 . 1 1 45 45 LYS HG3 H 1 1.218 0.002 . 1 . . . A 45 LYS HG3 . 17765 1 269 . 1 1 45 45 LYS HD2 H 1 1.462 0.003 . 1 . . . A 45 LYS HD2 . 17765 1 270 . 1 1 45 45 LYS HD3 H 1 1.633 0.002 . 1 . . . A 45 LYS HD3 . 17765 1 271 . 1 1 45 45 LYS HE2 H 1 2.628 0.005 . 1 . . . A 45 LYS HE2 . 17765 1 272 . 1 1 45 45 LYS HE3 H 1 2.823 0.002 . 1 . . . A 45 LYS HE3 . 17765 1 273 . 1 1 45 45 LYS HZ1 H 1 7.578 0.003 . 1 . . . A 45 LYS HZ1 . 17765 1 274 . 1 1 45 45 LYS HZ2 H 1 7.578 0.003 . 1 . . . A 45 LYS HZ2 . 17765 1 275 . 1 1 45 45 LYS HZ3 H 1 7.578 0.003 . 1 . . . A 45 LYS HZ3 . 17765 1 276 . 1 1 46 46 CYS H H 1 8.943 0.003 . 1 . . . A 46 CYS H . 17765 1 277 . 1 1 46 46 CYS HA H 1 5.493 0.003 . 1 . . . A 46 CYS HA . 17765 1 278 . 1 1 46 46 CYS HB2 H 1 2.731 0.005 . 1 . . . A 46 CYS HB2 . 17765 1 279 . 1 1 46 46 CYS HB3 H 1 2.865 0.004 . 1 . . . A 46 CYS HB3 . 17765 1 280 . 1 1 47 47 CYS H H 1 9.513 0.002 . 1 . . . A 47 CYS H . 17765 1 281 . 1 1 47 47 CYS HA H 1 5.677 0.002 . 1 . . . A 47 CYS HA . 17765 1 282 . 1 1 47 47 CYS HB2 H 1 2.567 0.006 . 1 . . . A 47 CYS HB2 . 17765 1 283 . 1 1 47 47 CYS HB3 H 1 2.982 0.004 . 1 . . . A 47 CYS HB3 . 17765 1 284 . 1 1 48 48 LYS H H 1 8.226 0.002 . 1 . . . A 48 LYS H . 17765 1 285 . 1 1 48 48 LYS HA H 1 4.020 0.003 . 1 . . . A 48 LYS HA . 17765 1 286 . 1 1 48 48 LYS HB2 H 1 1.402 0.005 . 1 . . . A 48 LYS QB . 17765 1 287 . 1 1 48 48 LYS HB3 H 1 1.402 0.005 . 1 . . . A 48 LYS QB . 17765 1 288 . 1 1 48 48 LYS HG2 H 1 0.987 0.003 . 1 . . . A 48 LYS HG2 . 17765 1 289 . 1 1 48 48 LYS HG3 H 1 1.018 0.002 . 1 . . . A 48 LYS HG3 . 17765 1 290 . 1 1 48 48 LYS HD2 H 1 1.400 0.002 . 1 . . . A 48 LYS QD . 17765 1 291 . 1 1 48 48 LYS HD3 H 1 1.400 0.002 . 1 . . . A 48 LYS QD . 17765 1 292 . 1 1 48 48 LYS HE2 H 1 2.816 0.002 . 1 . . . A 48 LYS HE2 . 17765 1 293 . 1 1 48 48 LYS HE3 H 1 2.942 0.005 . 1 . . . A 48 LYS HE3 . 17765 1 294 . 1 1 48 48 LYS HZ1 H 1 7.449 0.001 . 1 . . . A 48 LYS HZ1 . 17765 1 295 . 1 1 48 48 LYS HZ2 H 1 7.449 0.001 . 1 . . . A 48 LYS HZ2 . 17765 1 296 . 1 1 48 48 LYS HZ3 H 1 7.449 0.001 . 1 . . . A 48 LYS HZ3 . 17765 1 297 . 1 1 49 49 ASP H H 1 8.375 0.002 . 1 . . . A 49 ASP H . 17765 1 298 . 1 1 49 49 ASP HA H 1 4.570 0.005 . 1 . . . A 49 ASP HA . 17765 1 299 . 1 1 49 49 ASP HB2 H 1 2.568 0.003 . 1 . . . A 49 ASP HB2 . 17765 1 300 . 1 1 49 49 ASP HB3 H 1 2.727 0.001 . 1 . . . A 49 ASP HB3 . 17765 1 301 . 1 1 50 50 ASP H H 1 8.306 0.002 . 1 . . . A 50 ASP H . 17765 1 302 . 1 1 50 50 ASP HA H 1 4.719 0.001 . 1 . . . A 50 ASP HA . 17765 1 303 . 1 1 50 50 ASP HB2 H 1 2.699 0.002 . 1 . . . A 50 ASP HB2 . 17765 1 304 . 1 1 50 50 ASP HB3 H 1 2.783 0.001 . 1 . . . A 50 ASP HB3 . 17765 1 305 . 1 1 51 51 VAL H H 1 7.790 0.001 . 1 . . . A 51 VAL H . 17765 1 306 . 1 1 51 51 VAL HA H 1 4.196 0.003 . 1 . . . A 51 VAL HA . 17765 1 307 . 1 1 51 51 VAL HB H 1 2.046 0.003 . 1 . . . A 51 VAL HB . 17765 1 308 . 1 1 51 51 VAL HG11 H 1 0.820 0.004 . 1 . . . A 51 VAL HG11 . 17765 1 309 . 1 1 51 51 VAL HG12 H 1 0.820 0.004 . 1 . . . A 51 VAL HG12 . 17765 1 310 . 1 1 51 51 VAL HG13 H 1 0.820 0.004 . 1 . . . A 51 VAL HG13 . 17765 1 311 . 1 1 51 51 VAL HG21 H 1 0.820 0.004 . 1 . . . A 51 VAL HG21 . 17765 1 312 . 1 1 51 51 VAL HG22 H 1 0.820 0.004 . 1 . . . A 51 VAL HG22 . 17765 1 313 . 1 1 51 51 VAL HG23 H 1 0.820 0.004 . 1 . . . A 51 VAL HG23 . 17765 1 314 . 1 1 52 52 THR H H 1 8.194 0.002 . 1 . . . A 52 THR H . 17765 1 315 . 1 1 52 52 THR HA H 1 4.322 0.003 . 1 . . . A 52 THR HA . 17765 1 316 . 1 1 52 52 THR HB H 1 4.124 0.006 . 1 . . . A 52 THR HB . 17765 1 317 . 1 1 52 52 THR HG21 H 1 1.116 0.004 . 1 . . . A 52 THR HG21 . 17765 1 318 . 1 1 52 52 THR HG22 H 1 1.116 0.004 . 1 . . . A 52 THR HG22 . 17765 1 319 . 1 1 52 52 THR HG23 H 1 1.116 0.004 . 1 . . . A 52 THR HG23 . 17765 1 320 . 1 1 53 53 ASN H H 1 8.364 0.001 . 1 . . . A 53 ASN H . 17765 1 321 . 1 1 53 53 ASN HA H 1 4.777 0.005 . 1 . . . A 53 ASN HA . 17765 1 322 . 1 1 53 53 ASN HB2 H 1 2.708 0.005 . 1 . . . A 53 ASN HB2 . 17765 1 323 . 1 1 53 53 ASN HB3 H 1 2.820 0.006 . 1 . . . A 53 ASN HB3 . 17765 1 324 . 1 1 53 53 ASN HD21 H 1 6.829 0.003 . 1 . . . A 53 ASN HD21 . 17765 1 325 . 1 1 53 53 ASN HD22 H 1 7.525 0.003 . 1 . . . A 53 ASN HD22 . 17765 1 326 . 1 1 54 54 THR H H 1 8.201 0.003 . 1 . . . A 54 THR H . 17765 1 327 . 1 1 54 54 THR HA H 1 4.340 0.001 . 1 . . . A 54 THR HA . 17765 1 328 . 1 1 54 54 THR HB H 1 4.237 0.004 . 1 . . . A 54 THR HB . 17765 1 329 . 1 1 54 54 THR HG21 H 1 1.122 0.001 . 1 . . . A 54 THR HG21 . 17765 1 330 . 1 1 54 54 THR HG22 H 1 1.122 0.001 . 1 . . . A 54 THR HG22 . 17765 1 331 . 1 1 54 54 THR HG23 H 1 1.122 0.001 . 1 . . . A 54 THR HG23 . 17765 1 332 . 1 1 55 55 GLY H H 1 8.354 0.001 . 1 . . . A 55 GLY H . 17765 1 333 . 1 1 55 55 GLY HA2 H 1 3.927 0.001 . 1 . . . A 55 GLY HA2 . 17765 1 334 . 1 1 55 55 GLY HA3 H 1 3.982 0.002 . 1 . . . A 55 GLY HA3 . 17765 1 335 . 1 1 56 56 ASN H H 1 8.397 0.002 . 1 . . . A 56 ASN H . 17765 1 336 . 1 1 56 56 ASN HA H 1 4.729 0.005 . 1 . . . A 56 ASN HA . 17765 1 337 . 1 1 56 56 ASN HB2 H 1 2.758 0.001 . 1 . . . A 56 ASN HB2 . 17765 1 338 . 1 1 56 56 ASN HB3 H 1 2.842 0.001 . 1 . . . A 56 ASN HB3 . 17765 1 339 . 1 1 56 56 ASN HD21 H 1 6.853 0.001 . 1 . . . A 56 ASN HD21 . 17765 1 340 . 1 1 56 56 ASN HD22 H 1 7.530 0.002 . 1 . . . A 56 ASN HD22 . 17765 1 341 . 1 1 57 57 SER H H 1 8.205 0.002 . 1 . . . A 57 SER H . 17765 1 342 . 1 1 57 57 SER HA H 1 4.485 0.004 . 1 . . . A 57 SER HA . 17765 1 343 . 1 1 57 57 SER HB2 H 1 3.875 0.002 . 1 . . . A 57 SER QB . 17765 1 344 . 1 1 57 57 SER HB3 H 1 3.875 0.002 . 1 . . . A 57 SER QB . 17765 1 345 . 1 1 58 58 GLY H H 1 8.144 0.002 . 1 . . . A 58 GLY H . 17765 1 346 . 1 1 58 58 GLY HA2 H 1 3.912 0.005 . 1 . . . A 58 GLY HA2 . 17765 1 347 . 1 1 58 58 GLY HA3 H 1 4.005 0.001 . 1 . . . A 58 GLY HA3 . 17765 1 348 . 1 1 59 59 LEU H H 1 8.460 0.002 . 1 . . . A 59 LEU H . 17765 1 349 . 1 1 59 59 LEU HA H 1 4.485 0.002 . 1 . . . A 59 LEU HA . 17765 1 350 . 1 1 59 59 LEU HB2 H 1 1.378 0.002 . 1 . . . A 59 LEU HB2 . 17765 1 351 . 1 1 59 59 LEU HB3 H 1 1.406 0.002 . 1 . . . A 59 LEU HB3 . 17765 1 352 . 1 1 59 59 LEU HG H 1 1.475 0.002 . 1 . . . A 59 LEU HG . 17765 1 353 . 1 1 59 59 LEU HD11 H 1 0.745 0.003 . 1 . . . A 59 LEU HD11 . 17765 1 354 . 1 1 59 59 LEU HD12 H 1 0.745 0.003 . 1 . . . A 59 LEU HD12 . 17765 1 355 . 1 1 59 59 LEU HD13 H 1 0.745 0.003 . 1 . . . A 59 LEU HD13 . 17765 1 356 . 1 1 59 59 LEU HD21 H 1 0.781 0.006 . 1 . . . A 59 LEU HD21 . 17765 1 357 . 1 1 59 59 LEU HD22 H 1 0.781 0.006 . 1 . . . A 59 LEU HD22 . 17765 1 358 . 1 1 59 59 LEU HD23 H 1 0.781 0.006 . 1 . . . A 59 LEU HD23 . 17765 1 359 . 1 1 60 60 ILE H H 1 8.195 0.003 . 1 . . . A 60 ILE H . 17765 1 360 . 1 1 60 60 ILE HA H 1 4.794 0.001 . 1 . . . A 60 ILE HA . 17765 1 361 . 1 1 60 60 ILE HB H 1 1.657 0.002 . 1 . . . A 60 ILE HB . 17765 1 362 . 1 1 60 60 ILE HG12 H 1 1.418 0.002 . 1 . . . A 60 ILE HG12 . 17765 1 363 . 1 1 60 60 ILE HG13 H 1 1.030 0.005 . 1 . . . A 60 ILE HG13 . 17765 1 364 . 1 1 60 60 ILE HG21 H 1 0.700 0.001 . 1 . . . A 60 ILE HG21 . 17765 1 365 . 1 1 60 60 ILE HG22 H 1 0.700 0.001 . 1 . . . A 60 ILE HG22 . 17765 1 366 . 1 1 60 60 ILE HG23 H 1 0.700 0.001 . 1 . . . A 60 ILE HG23 . 17765 1 367 . 1 1 60 60 ILE HD11 H 1 0.699 0.001 . 1 . . . A 60 ILE HD11 . 17765 1 368 . 1 1 60 60 ILE HD12 H 1 0.699 0.001 . 1 . . . A 60 ILE HD12 . 17765 1 369 . 1 1 60 60 ILE HD13 H 1 0.699 0.001 . 1 . . . A 60 ILE HD13 . 17765 1 370 . 1 1 61 61 ILE H H 1 8.802 0.002 . 1 . . . A 61 ILE H . 17765 1 371 . 1 1 61 61 ILE HA H 1 4.151 0.002 . 1 . . . A 61 ILE HA . 17765 1 372 . 1 1 61 61 ILE HB H 1 1.415 0.003 . 1 . . . A 61 ILE HB . 17765 1 373 . 1 1 61 61 ILE HG12 H 1 0.597 0.004 . 1 . . . A 61 ILE HG12 . 17765 1 374 . 1 1 61 61 ILE HG13 H 1 0.978 0.003 . 1 . . . A 61 ILE HG13 . 17765 1 375 . 1 1 61 61 ILE HG21 H 1 0.662 0.004 . 1 . . . A 61 ILE HG21 . 17765 1 376 . 1 1 61 61 ILE HG22 H 1 0.662 0.004 . 1 . . . A 61 ILE HG22 . 17765 1 377 . 1 1 61 61 ILE HG23 H 1 0.662 0.004 . 1 . . . A 61 ILE HG23 . 17765 1 378 . 1 1 61 61 ILE HD11 H 1 -0.024 0.002 . 1 . . . A 61 ILE HD11 . 17765 1 379 . 1 1 61 61 ILE HD12 H 1 -0.024 0.002 . 1 . . . A 61 ILE HD12 . 17765 1 380 . 1 1 61 61 ILE HD13 H 1 -0.024 0.002 . 1 . . . A 61 ILE HD13 . 17765 1 381 . 1 1 62 62 ASN H H 1 8.607 0.003 . 1 . . . A 62 ASN H . 17765 1 382 . 1 1 62 62 ASN HA H 1 4.617 0.001 . 1 . . . A 62 ASN HA . 17765 1 383 . 1 1 62 62 ASN HB2 H 1 2.676 0.003 . 1 . . . A 62 ASN HB2 . 17765 1 384 . 1 1 62 62 ASN HB3 H 1 2.730 0.004 . 1 . . . A 62 ASN HB3 . 17765 1 385 . 1 1 62 62 ASN HD21 H 1 7.026 0.004 . 1 . . . A 62 ASN HD21 . 17765 1 386 . 1 1 62 62 ASN HD22 H 1 7.367 0.002 . 1 . . . A 62 ASN HD22 . 17765 1 387 . 1 1 63 63 ALA H H 1 8.735 0.004 . 1 . . . A 63 ALA H . 17765 1 388 . 1 1 63 63 ALA HA H 1 3.772 0.002 . 1 . . . A 63 ALA HA . 17765 1 389 . 1 1 63 63 ALA HB1 H 1 1.323 0.004 . 1 . . . A 63 ALA HB1 . 17765 1 390 . 1 1 63 63 ALA HB2 H 1 1.323 0.004 . 1 . . . A 63 ALA HB2 . 17765 1 391 . 1 1 63 63 ALA HB3 H 1 1.323 0.004 . 1 . . . A 63 ALA HB3 . 17765 1 392 . 1 1 64 64 ALA H H 1 8.354 0.002 . 1 . . . A 64 ALA H . 17765 1 393 . 1 1 64 64 ALA HA H 1 4.211 0.003 . 1 . . . A 64 ALA HA . 17765 1 394 . 1 1 64 64 ALA HB1 H 1 1.319 0.004 . 1 . . . A 64 ALA HB1 . 17765 1 395 . 1 1 64 64 ALA HB2 H 1 1.319 0.004 . 1 . . . A 64 ALA HB2 . 17765 1 396 . 1 1 64 64 ALA HB3 H 1 1.319 0.004 . 1 . . . A 64 ALA HB3 . 17765 1 397 . 1 1 65 65 ASN H H 1 8.151 0.003 . 1 . . . A 65 ASN H . 17765 1 398 . 1 1 65 65 ASN HA H 1 4.849 0.001 . 1 . . . A 65 ASN HA . 17765 1 399 . 1 1 65 65 ASN HB2 H 1 2.783 0.002 . 1 . . . A 65 ASN HB2 . 17765 1 400 . 1 1 65 65 ASN HB3 H 1 3.149 0.003 . 1 . . . A 65 ASN HB3 . 17765 1 401 . 1 1 65 65 ASN HD21 H 1 7.027 0.003 . 1 . . . A 65 ASN HD21 . 17765 1 402 . 1 1 65 65 ASN HD22 H 1 7.366 0.002 . 1 . . . A 65 ASN HD22 . 17765 1 403 . 1 1 66 66 CYS H H 1 7.698 0.002 . 1 . . . A 66 CYS H . 17765 1 404 . 1 1 66 66 CYS HA H 1 5.624 0.004 . 1 . . . A 66 CYS HA . 17765 1 405 . 1 1 66 66 CYS HB2 H 1 2.873 0.001 . 1 . . . A 66 CYS HB2 . 17765 1 406 . 1 1 66 66 CYS HB3 H 1 2.942 0.005 . 1 . . . A 66 CYS HB3 . 17765 1 407 . 1 1 67 67 VAL H H 1 8.742 0.003 . 1 . . . A 67 VAL H . 17765 1 408 . 1 1 67 67 VAL HA H 1 4.248 0.003 . 1 . . . A 67 VAL HA . 17765 1 409 . 1 1 67 67 VAL HB H 1 2.058 0.002 . 1 . . . A 67 VAL HB . 17765 1 410 . 1 1 67 67 VAL HG11 H 1 0.648 0.004 . 1 . . . A 67 VAL HG11 . 17765 1 411 . 1 1 67 67 VAL HG12 H 1 0.648 0.004 . 1 . . . A 67 VAL HG12 . 17765 1 412 . 1 1 67 67 VAL HG13 H 1 0.648 0.004 . 1 . . . A 67 VAL HG13 . 17765 1 413 . 1 1 67 67 VAL HG21 H 1 0.800 0.003 . 1 . . . A 67 VAL HG21 . 17765 1 414 . 1 1 67 67 VAL HG22 H 1 0.800 0.003 . 1 . . . A 67 VAL HG22 . 17765 1 415 . 1 1 67 67 VAL HG23 H 1 0.800 0.003 . 1 . . . A 67 VAL HG23 . 17765 1 416 . 1 1 68 68 ALA H H 1 8.386 0.003 . 1 . . . A 68 ALA H . 17765 1 417 . 1 1 68 68 ALA HA H 1 4.216 0.003 . 1 . . . A 68 ALA HA . 17765 1 418 . 1 1 68 68 ALA HB1 H 1 1.357 0.002 . 1 . . . A 68 ALA HB1 . 17765 1 419 . 1 1 68 68 ALA HB2 H 1 1.357 0.002 . 1 . . . A 68 ALA HB2 . 17765 1 420 . 1 1 68 68 ALA HB3 H 1 1.357 0.002 . 1 . . . A 68 ALA HB3 . 17765 1 stop_ save_