data_30504 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30504 _Entry.Title ; Solution NMR Structure of a Class I Hydrophobin from Phanerochaete carnosa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-31 _Entry.Accession_date 2018-07-31 _Entry.Last_release_date 2018-08-03 _Entry.Original_release_date 2018-08-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30504 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Kenward C. . . . 30504 2 D. Langelaan D. N. . . 30504 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Hydrophobin . 30504 'STRUCTURAL PROTEIN' . 30504 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30504 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 326 30504 '15N chemical shifts' 85 30504 '1H chemical shifts' 519 30504 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-08-02 . original BMRB . 30504 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6E98 . 30504 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30504 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution NMR Structure of a Class I Hydrophobin from Phanerochaete carnosa ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Kenward C. . . . 30504 1 2 D. Langelaan D. N. . . 30504 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30504 _Assembly.ID 1 _Assembly.Name Hydrophobin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30504 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 65 65 SG . . . . . . . . . . . . 30504 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . . . 30504 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . . . 30504 1 4 disulfide single . 1 . 1 CYS 66 66 SG . 1 . 1 CYS 79 79 SG . . . . . . . . . . . . 30504 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30504 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSWGQCSTGSIQCCQNVVPG DSDLGTLLLDELGIVLEDPT VLIGDGCDPITVAGSSDACS ATAVCCSDNNVSGVIAIGCL PVTL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8286.277 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30504 1 2 . SER . 30504 1 3 . TRP . 30504 1 4 . GLY . 30504 1 5 . GLN . 30504 1 6 . CYS . 30504 1 7 . SER . 30504 1 8 . THR . 30504 1 9 . GLY . 30504 1 10 . SER . 30504 1 11 . ILE . 30504 1 12 . GLN . 30504 1 13 . CYS . 30504 1 14 . CYS . 30504 1 15 . GLN . 30504 1 16 . ASN . 30504 1 17 . VAL . 30504 1 18 . VAL . 30504 1 19 . PRO . 30504 1 20 . GLY . 30504 1 21 . ASP . 30504 1 22 . SER . 30504 1 23 . ASP . 30504 1 24 . LEU . 30504 1 25 . GLY . 30504 1 26 . THR . 30504 1 27 . LEU . 30504 1 28 . LEU . 30504 1 29 . LEU . 30504 1 30 . ASP . 30504 1 31 . GLU . 30504 1 32 . LEU . 30504 1 33 . GLY . 30504 1 34 . ILE . 30504 1 35 . VAL . 30504 1 36 . LEU . 30504 1 37 . GLU . 30504 1 38 . ASP . 30504 1 39 . PRO . 30504 1 40 . THR . 30504 1 41 . VAL . 30504 1 42 . LEU . 30504 1 43 . ILE . 30504 1 44 . GLY . 30504 1 45 . ASP . 30504 1 46 . GLY . 30504 1 47 . CYS . 30504 1 48 . ASP . 30504 1 49 . PRO . 30504 1 50 . ILE . 30504 1 51 . THR . 30504 1 52 . VAL . 30504 1 53 . ALA . 30504 1 54 . GLY . 30504 1 55 . SER . 30504 1 56 . SER . 30504 1 57 . ASP . 30504 1 58 . ALA . 30504 1 59 . CYS . 30504 1 60 . SER . 30504 1 61 . ALA . 30504 1 62 . THR . 30504 1 63 . ALA . 30504 1 64 . VAL . 30504 1 65 . CYS . 30504 1 66 . CYS . 30504 1 67 . SER . 30504 1 68 . ASP . 30504 1 69 . ASN . 30504 1 70 . ASN . 30504 1 71 . VAL . 30504 1 72 . SER . 30504 1 73 . GLY . 30504 1 74 . VAL . 30504 1 75 . ILE . 30504 1 76 . ALA . 30504 1 77 . ILE . 30504 1 78 . GLY . 30504 1 79 . CYS . 30504 1 80 . LEU . 30504 1 81 . PRO . 30504 1 82 . VAL . 30504 1 83 . THR . 30504 1 84 . LEU . 30504 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 30504 1 . SER 2 2 30504 1 . TRP 3 3 30504 1 . GLY 4 4 30504 1 . GLN 5 5 30504 1 . CYS 6 6 30504 1 . SER 7 7 30504 1 . THR 8 8 30504 1 . GLY 9 9 30504 1 . SER 10 10 30504 1 . ILE 11 11 30504 1 . GLN 12 12 30504 1 . CYS 13 13 30504 1 . CYS 14 14 30504 1 . GLN 15 15 30504 1 . ASN 16 16 30504 1 . VAL 17 17 30504 1 . VAL 18 18 30504 1 . PRO 19 19 30504 1 . GLY 20 20 30504 1 . ASP 21 21 30504 1 . SER 22 22 30504 1 . ASP 23 23 30504 1 . LEU 24 24 30504 1 . GLY 25 25 30504 1 . THR 26 26 30504 1 . LEU 27 27 30504 1 . LEU 28 28 30504 1 . LEU 29 29 30504 1 . ASP 30 30 30504 1 . GLU 31 31 30504 1 . LEU 32 32 30504 1 . GLY 33 33 30504 1 . ILE 34 34 30504 1 . VAL 35 35 30504 1 . LEU 36 36 30504 1 . GLU 37 37 30504 1 . ASP 38 38 30504 1 . PRO 39 39 30504 1 . THR 40 40 30504 1 . VAL 41 41 30504 1 . LEU 42 42 30504 1 . ILE 43 43 30504 1 . GLY 44 44 30504 1 . ASP 45 45 30504 1 . GLY 46 46 30504 1 . CYS 47 47 30504 1 . ASP 48 48 30504 1 . PRO 49 49 30504 1 . ILE 50 50 30504 1 . THR 51 51 30504 1 . VAL 52 52 30504 1 . ALA 53 53 30504 1 . GLY 54 54 30504 1 . SER 55 55 30504 1 . SER 56 56 30504 1 . ASP 57 57 30504 1 . ALA 58 58 30504 1 . CYS 59 59 30504 1 . SER 60 60 30504 1 . ALA 61 61 30504 1 . THR 62 62 30504 1 . ALA 63 63 30504 1 . VAL 64 64 30504 1 . CYS 65 65 30504 1 . CYS 66 66 30504 1 . SER 67 67 30504 1 . ASP 68 68 30504 1 . ASN 69 69 30504 1 . ASN 70 70 30504 1 . VAL 71 71 30504 1 . SER 72 72 30504 1 . GLY 73 73 30504 1 . VAL 74 74 30504 1 . ILE 75 75 30504 1 . ALA 76 76 30504 1 . ILE 77 77 30504 1 . GLY 78 78 30504 1 . CYS 79 79 30504 1 . LEU 80 80 30504 1 . PRO 81 81 30504 1 . VAL 82 82 30504 1 . THR 83 83 30504 1 . LEU 84 84 30504 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 30504 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 650164 organism . 'Phanerochaete carnosa (strain HHB-10118-sp)' 'White-rot fungus' . . Eukaryota Fungi Phanerochaete carnosa HHB-10118-sp . . . . . . . . . . PHACADRAFT_78259 . 30504 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 30504 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli DH1' . . 536056 . . Shuffle . . . . . . . . . 30504 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30504 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '800 uM [U-13C; U-15N] PC1, 20 mM MES, 50 mM sodium chloride, 1 mM sodium azide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/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 PC1 '[U-13C; U-15N]' . . 1 $entity_1 . . 800 . . uM . . . . 30504 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 30504 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30504 1 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 30504 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30504 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '110 uM [U-15N] PC1, 20 mM MES, 50 mM sodium chloride, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 PC1 [U-15N] . . 1 $entity_1 . . 110 . . uM . . . . 30504 2 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 30504 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30504 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 30504 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 70 . mM 30504 1 pH 6.5 . pH 30504 1 pressure 1 . atm 30504 1 temperature 303.15 . K 30504 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30504 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30504 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30504 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30504 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 2.3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30504 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30504 2 . 'structure calculation' 30504 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30504 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30504 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30504 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30504 _Software.ID 4 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30504 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30504 4 . 'data analysis' 30504 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30504 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30504 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30504 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 30504 1 2 NMR_spectrometer_2 Bruker AvanceIII . 700 . . . 30504 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 30504 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30504 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30504 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30504 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30504 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30504 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30504 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30504 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30504 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30504 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30504 1 11 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30504 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30504 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.782 internal indirect 0.25144953 . . . . . 30504 1 H 1 water protons . . . . ppm 4.782 internal direct 1.0 . . . . . 30504 1 N 15 water protons . . . . ppm 4.782 internal indirect 0.10132912 . . . . . 30504 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30504 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30504 1 2 '3D HNCO' . . . 30504 1 3 '3D HNCACB' . . . 30504 1 4 '3D HN(CA)CO' . . . 30504 1 5 '3D CBCA(CO)NH' . . . 30504 1 6 '3D 1H-13C NOESY' . . . 30504 1 7 '3D HCCH-TOCSY' . . . 30504 1 8 '2D 1H-15N HSQC' . . . 30504 1 9 '3D 1H-15N NOESY' . . . 30504 1 10 '2D 1H-13C HSQC' . . . 30504 1 11 '3D HCCH-COSY' . . . 30504 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.767 . . 2 . . 801 . A 1 GLY HA2 . 30504 1 2 . 1 1 1 1 GLY HA3 H 1 3.822 . . 2 . . 799 . A 1 GLY HA3 . 30504 1 3 . 1 1 1 1 GLY CA C 13 43.442 0.001 . 1 . . 800 . A 1 GLY CA . 30504 1 4 . 1 1 2 2 SER HA H 1 4.512 0.002 . 1 . . 567 . A 2 SER HA . 30504 1 5 . 1 1 2 2 SER HB2 H 1 3.773 0.003 . 1 . . 566 . A 2 SER HB2 . 30504 1 6 . 1 1 2 2 SER C C 13 174.187 0.005 . 1 . . 335 . A 2 SER C . 30504 1 7 . 1 1 2 2 SER CA C 13 58.192 0.039 . 1 . . 336 . A 2 SER CA . 30504 1 8 . 1 1 2 2 SER CB C 13 63.942 0.007 . 1 . . 337 . A 2 SER CB . 30504 1 9 . 1 1 3 3 TRP H H 1 8.289 0.004 . 1 . . 120 . A 3 TRP H . 30504 1 10 . 1 1 3 3 TRP HA H 1 4.640 0.005 . 1 . . 796 . A 3 TRP HA . 30504 1 11 . 1 1 3 3 TRP HB2 H 1 3.290 0.006 . 2 . . 797 . A 3 TRP HB2 . 30504 1 12 . 1 1 3 3 TRP HB3 H 1 3.219 0.004 . 2 . . 798 . A 3 TRP HB3 . 30504 1 13 . 1 1 3 3 TRP HD1 H 1 7.244 0.004 . 1 . . 806 . A 3 TRP HD1 . 30504 1 14 . 1 1 3 3 TRP HE1 H 1 10.126 0.0 . 1 . . 802 . A 3 TRP HE1 . 30504 1 15 . 1 1 3 3 TRP HE3 H 1 7.546 0.005 . 1 . . 805 . A 3 TRP HE3 . 30504 1 16 . 1 1 3 3 TRP HZ2 H 1 7.417 0.004 . 1 . . 808 . A 3 TRP HZ2 . 30504 1 17 . 1 1 3 3 TRP HZ3 H 1 7.058 0.007 . 1 . . 810 . A 3 TRP HZ3 . 30504 1 18 . 1 1 3 3 TRP HH2 H 1 7.138 0.017 . 1 . . 812 . A 3 TRP HH2 . 30504 1 19 . 1 1 3 3 TRP C C 13 176.799 0.003 . 1 . . 332 . A 3 TRP C . 30504 1 20 . 1 1 3 3 TRP CA C 13 57.521 0.065 . 1 . . 334 . A 3 TRP CA . 30504 1 21 . 1 1 3 3 TRP CB C 13 29.556 0.088 . 1 . . 333 . A 3 TRP CB . 30504 1 22 . 1 1 3 3 TRP CD1 C 13 127.086 0.042 . 1 . . 803 . A 3 TRP CD1 . 30504 1 23 . 1 1 3 3 TRP CE3 C 13 120.712 0.101 . 1 . . 804 . A 3 TRP CE3 . 30504 1 24 . 1 1 3 3 TRP CZ2 C 13 114.578 0.019 . 1 . . 807 . A 3 TRP CZ2 . 30504 1 25 . 1 1 3 3 TRP CZ3 C 13 121.643 0.035 . 1 . . 809 . A 3 TRP CZ3 . 30504 1 26 . 1 1 3 3 TRP CH2 C 13 124.265 . . 1 . . 811 . A 3 TRP CH2 . 30504 1 27 . 1 1 3 3 TRP N N 15 122.844 0.008 . 1 . . 121 . A 3 TRP N . 30504 1 28 . 1 1 3 3 TRP NE1 N 15 129.354 0.007 . 1 . . 63 . A 3 TRP NE1 . 30504 1 29 . 1 1 4 4 GLY H H 1 8.283 0.003 . 1 . . 49 . A 4 GLY H . 30504 1 30 . 1 1 4 4 GLY HA2 H 1 3.801 0.008 . 2 . . 492 . A 4 GLY HA2 . 30504 1 31 . 1 1 4 4 GLY HA3 H 1 3.785 0.02 . 2 . . 493 . A 4 GLY HA3 . 30504 1 32 . 1 1 4 4 GLY C C 13 173.819 0.005 . 1 . . 330 . A 4 GLY C . 30504 1 33 . 1 1 4 4 GLY CA C 13 45.657 0.037 . 1 . . 331 . A 4 GLY CA . 30504 1 34 . 1 1 4 4 GLY N N 15 110.136 0.01 . 1 . . 50 . A 4 GLY N . 30504 1 35 . 1 1 5 5 GLN H H 1 8.159 0.002 . 1 . . 94 . A 5 GLN H . 30504 1 36 . 1 1 5 5 GLN HA H 1 4.328 0.001 . 1 . . 652 . A 5 GLN HA . 30504 1 37 . 1 1 5 5 GLN HB2 H 1 2.110 0.004 . 2 . . 654 . A 5 GLN HB2 . 30504 1 38 . 1 1 5 5 GLN HB3 H 1 1.929 0.003 . 2 . . 655 . A 5 GLN HB3 . 30504 1 39 . 1 1 5 5 GLN HG2 H 1 2.315 0.008 . 1 . . 653 . A 5 GLN HG2 . 30504 1 40 . 1 1 5 5 GLN HE21 H 1 7.537 0.017 . 1 . . 461 . A 5 GLN HE21 . 30504 1 41 . 1 1 5 5 GLN HE22 H 1 6.883 0.001 . 1 . . 463 . A 5 GLN HE22 . 30504 1 42 . 1 1 5 5 GLN C C 13 175.426 0.019 . 1 . . 326 . A 5 GLN C . 30504 1 43 . 1 1 5 5 GLN CA C 13 55.845 0.016 . 1 . . 327 . A 5 GLN CA . 30504 1 44 . 1 1 5 5 GLN CB C 13 29.700 0.039 . 1 . . 328 . A 5 GLN CB . 30504 1 45 . 1 1 5 5 GLN CG C 13 33.927 0.014 . 1 . . 329 . A 5 GLN CG . 30504 1 46 . 1 1 5 5 GLN N N 15 118.416 0.011 . 1 . . 95 . A 5 GLN N . 30504 1 47 . 1 1 5 5 GLN NE2 N 15 112.251 0.006 . 1 . . 462 . A 5 GLN NE2 . 30504 1 48 . 1 1 6 6 CYS H H 1 8.461 0.003 . 1 . . 98 . A 6 CYS H . 30504 1 49 . 1 1 6 6 CYS HA H 1 4.956 0.003 . 1 . . 676 . A 6 CYS HA . 30504 1 50 . 1 1 6 6 CYS HB2 H 1 3.092 0.004 . 2 . . 677 . A 6 CYS HB2 . 30504 1 51 . 1 1 6 6 CYS HB3 H 1 2.637 0.002 . 2 . . 678 . A 6 CYS HB3 . 30504 1 52 . 1 1 6 6 CYS C C 13 174.692 0.011 . 1 . . 324 . A 6 CYS C . 30504 1 53 . 1 1 6 6 CYS CA C 13 53.961 0.031 . 1 . . 323 . A 6 CYS CA . 30504 1 54 . 1 1 6 6 CYS CB C 13 38.455 0.048 . 1 . . 322 . A 6 CYS CB . 30504 1 55 . 1 1 6 6 CYS N N 15 120.554 0.027 . 1 . . 99 . A 6 CYS N . 30504 1 56 . 1 1 7 7 SER H H 1 8.788 0.006 . 1 . . 321 . A 7 SER H . 30504 1 57 . 1 1 7 7 SER HA H 1 4.317 0.009 . 1 . . 563 . A 7 SER HA . 30504 1 58 . 1 1 7 7 SER HB2 H 1 3.929 0.018 . 2 . . 564 . A 7 SER HB2 . 30504 1 59 . 1 1 7 7 SER HB3 H 1 3.940 0.019 . 2 . . 565 . A 7 SER HB3 . 30504 1 60 . 1 1 7 7 SER C C 13 175.312 0.012 . 1 . . 325 . A 7 SER C . 30504 1 61 . 1 1 7 7 SER CA C 13 60.688 0.035 . 1 . . 318 . A 7 SER CA . 30504 1 62 . 1 1 7 7 SER CB C 13 63.236 0.046 . 1 . . 320 . A 7 SER CB . 30504 1 63 . 1 1 7 7 SER N N 15 120.267 0.034 . 1 . . 319 . A 7 SER N . 30504 1 64 . 1 1 8 8 THR H H 1 7.671 0.005 . 1 . . 53 . A 8 THR H . 30504 1 65 . 1 1 8 8 THR HA H 1 4.434 0.003 . 1 . . 467 . A 8 THR HA . 30504 1 66 . 1 1 8 8 THR HB H 1 4.338 0.003 . 1 . . 466 . A 8 THR HB . 30504 1 67 . 1 1 8 8 THR HG21 H 1 1.160 0.003 . 1 . . 465 . A 8 THR HG21 . 30504 1 68 . 1 1 8 8 THR HG22 H 1 1.160 0.003 . 1 . . 465 . A 8 THR HG22 . 30504 1 69 . 1 1 8 8 THR HG23 H 1 1.160 0.003 . 1 . . 465 . A 8 THR HG23 . 30504 1 70 . 1 1 8 8 THR C C 13 174.138 0.008 . 1 . . 316 . A 8 THR C . 30504 1 71 . 1 1 8 8 THR CA C 13 61.181 0.059 . 1 . . 313 . A 8 THR CA . 30504 1 72 . 1 1 8 8 THR CB C 13 69.577 0.016 . 1 . . 314 . A 8 THR CB . 30504 1 73 . 1 1 8 8 THR CG2 C 13 21.520 0.019 . 1 . . 315 . A 8 THR CG2 . 30504 1 74 . 1 1 8 8 THR N N 15 111.416 0.017 . 1 . . 54 . A 8 THR N . 30504 1 75 . 1 1 9 9 GLY H H 1 7.699 0.002 . 1 . . 4 . A 9 GLY H . 30504 1 76 . 1 1 9 9 GLY HA2 H 1 3.957 0.003 . 2 . . 494 . A 9 GLY HA2 . 30504 1 77 . 1 1 9 9 GLY HA3 H 1 4.087 0.001 . 2 . . 495 . A 9 GLY HA3 . 30504 1 78 . 1 1 9 9 GLY C C 13 172.933 0.001 . 1 . . 317 . A 9 GLY C . 30504 1 79 . 1 1 9 9 GLY CA C 13 45.130 0.031 . 1 . . 312 . A 9 GLY CA . 30504 1 80 . 1 1 9 9 GLY N N 15 110.448 0.008 . 1 . . 5 . A 9 GLY N . 30504 1 81 . 1 1 10 10 SER H H 1 8.388 0.012 . 1 . . 92 . A 10 SER H . 30504 1 82 . 1 1 10 10 SER HA H 1 4.755 0.003 . 1 . . 560 . A 10 SER HA . 30504 1 83 . 1 1 10 10 SER HB2 H 1 3.825 0.002 . 2 . . 561 . A 10 SER HB2 . 30504 1 84 . 1 1 10 10 SER HB3 H 1 3.727 0.003 . 2 . . 562 . A 10 SER HB3 . 30504 1 85 . 1 1 10 10 SER C C 13 173.857 0.004 . 1 . . 338 . A 10 SER C . 30504 1 86 . 1 1 10 10 SER CA C 13 57.167 0.015 . 1 . . 340 . A 10 SER CA . 30504 1 87 . 1 1 10 10 SER CB C 13 65.077 0.026 . 1 . . 339 . A 10 SER CB . 30504 1 88 . 1 1 10 10 SER N N 15 115.188 0.043 . 1 . . 93 . A 10 SER N . 30504 1 89 . 1 1 11 11 ILE H H 1 8.417 0.011 . 1 . . 104 . A 11 ILE H . 30504 1 90 . 1 1 11 11 ILE HA H 1 4.717 0.005 . 1 . . 788 . A 11 ILE HA . 30504 1 91 . 1 1 11 11 ILE HB H 1 1.694 0.003 . 1 . . 789 . A 11 ILE HB . 30504 1 92 . 1 1 11 11 ILE HG12 H 1 0.896 0.004 . 2 . . 781 . A 11 ILE HG12 . 30504 1 93 . 1 1 11 11 ILE HG13 H 1 1.500 0.003 . 2 . . 782 . A 11 ILE HG13 . 30504 1 94 . 1 1 11 11 ILE HG21 H 1 0.743 0.007 . 1 . . 787 . A 11 ILE HG21 . 30504 1 95 . 1 1 11 11 ILE HG22 H 1 0.743 0.007 . 1 . . 787 . A 11 ILE HG22 . 30504 1 96 . 1 1 11 11 ILE HG23 H 1 0.743 0.007 . 1 . . 787 . A 11 ILE HG23 . 30504 1 97 . 1 1 11 11 ILE HD11 H 1 0.653 0.005 . 1 . . 783 . A 11 ILE HD11 . 30504 1 98 . 1 1 11 11 ILE HD12 H 1 0.653 0.005 . 1 . . 783 . A 11 ILE HD12 . 30504 1 99 . 1 1 11 11 ILE HD13 H 1 0.653 0.005 . 1 . . 783 . A 11 ILE HD13 . 30504 1 100 . 1 1 11 11 ILE C C 13 175.577 0.004 . 1 . . 342 . A 11 ILE C . 30504 1 101 . 1 1 11 11 ILE CA C 13 61.062 0.044 . 1 . . 341 . A 11 ILE CA . 30504 1 102 . 1 1 11 11 ILE CB C 13 38.014 0.046 . 1 . . 343 . A 11 ILE CB . 30504 1 103 . 1 1 11 11 ILE CG1 C 13 28.756 0.008 . 1 . . 348 . A 11 ILE CG1 . 30504 1 104 . 1 1 11 11 ILE CG2 C 13 18.043 0.048 . 1 . . 349 . A 11 ILE CG2 . 30504 1 105 . 1 1 11 11 ILE CD1 C 13 13.400 0.016 . 1 . . 350 . A 11 ILE CD1 . 30504 1 106 . 1 1 11 11 ILE N N 15 124.505 0.025 . 1 . . 105 . A 11 ILE N . 30504 1 107 . 1 1 12 12 GLN H H 1 9.192 0.003 . 1 . . 344 . A 12 GLN H . 30504 1 108 . 1 1 12 12 GLN HA H 1 4.714 0.011 . 1 . . 648 . A 12 GLN HA . 30504 1 109 . 1 1 12 12 GLN HB2 H 1 2.001 0.011 . 2 . . 649 . A 12 GLN HB2 . 30504 1 110 . 1 1 12 12 GLN HB3 H 1 2.075 0.003 . 2 . . 651 . A 12 GLN HB3 . 30504 1 111 . 1 1 12 12 GLN HG2 H 1 1.604 0.004 . 1 . . 795 . A 12 GLN HG2 . 30504 1 112 . 1 1 12 12 GLN HE21 H 1 6.351 0.002 . 1 . . 46 . A 12 GLN HE21 . 30504 1 113 . 1 1 12 12 GLN HE22 H 1 6.809 0.003 . 1 . . 464 . A 12 GLN HE22 . 30504 1 114 . 1 1 12 12 GLN C C 13 173.259 0.004 . 1 . . 347 . A 12 GLN C . 30504 1 115 . 1 1 12 12 GLN CA C 13 53.709 0.031 . 1 . . 346 . A 12 GLN CA . 30504 1 116 . 1 1 12 12 GLN CB C 13 32.694 0.044 . 1 . . 650 . A 12 GLN CB . 30504 1 117 . 1 1 12 12 GLN CG C 13 32.631 0.015 . 1 . . 794 . A 12 GLN CG . 30504 1 118 . 1 1 12 12 GLN N N 15 125.622 0.019 . 1 . . 345 . A 12 GLN N . 30504 1 119 . 1 1 12 12 GLN NE2 N 15 108.536 0.007 . 1 . . 3 . A 12 GLN NE2 . 30504 1 120 . 1 1 13 13 CYS H H 1 9.331 0.007 . 1 . . 40 . A 13 CYS H . 30504 1 121 . 1 1 13 13 CYS HA H 1 5.198 0.008 . 1 . . 673 . A 13 CYS HA . 30504 1 122 . 1 1 13 13 CYS HB2 H 1 3.347 0.003 . 2 . . 674 . A 13 CYS HB2 . 30504 1 123 . 1 1 13 13 CYS HB3 H 1 2.684 0.003 . 2 . . 675 . A 13 CYS HB3 . 30504 1 124 . 1 1 13 13 CYS C C 13 175.242 0.001 . 1 . . 351 . A 13 CYS C . 30504 1 125 . 1 1 13 13 CYS CA C 13 53.687 0.054 . 1 . . 355 . A 13 CYS CA . 30504 1 126 . 1 1 13 13 CYS CB C 13 38.789 0.058 . 1 . . 352 . A 13 CYS CB . 30504 1 127 . 1 1 13 13 CYS N N 15 121.693 0.011 . 1 . . 41 . A 13 CYS N . 30504 1 128 . 1 1 14 14 CYS H H 1 9.304 0.002 . 1 . . 12 . A 14 CYS H . 30504 1 129 . 1 1 14 14 CYS HA H 1 5.188 0.004 . 1 . . 670 . A 14 CYS HA . 30504 1 130 . 1 1 14 14 CYS HB2 H 1 2.912 0.004 . 2 . . 671 . A 14 CYS HB2 . 30504 1 131 . 1 1 14 14 CYS HB3 H 1 2.532 0.002 . 2 . . 672 . A 14 CYS HB3 . 30504 1 132 . 1 1 14 14 CYS C C 13 173.301 0.01 . 1 . . 353 . A 14 CYS C . 30504 1 133 . 1 1 14 14 CYS CA C 13 55.465 0.044 . 1 . . 354 . A 14 CYS CA . 30504 1 134 . 1 1 14 14 CYS CB C 13 46.622 0.044 . 1 . . 356 . A 14 CYS CB . 30504 1 135 . 1 1 14 14 CYS N N 15 127.070 0.009 . 1 . . 13 . A 14 CYS N . 30504 1 136 . 1 1 15 15 GLN H H 1 8.161 0.004 . 1 . . 124 . A 15 GLN H . 30504 1 137 . 1 1 15 15 GLN HA H 1 3.943 0.008 . 1 . . 647 . A 15 GLN HA . 30504 1 138 . 1 1 15 15 GLN HB2 H 1 2.167 0.003 . 1 . . 646 . A 15 GLN HB2 . 30504 1 139 . 1 1 15 15 GLN HG2 H 1 2.566 0.007 . 2 . . 644 . A 15 GLN HG2 . 30504 1 140 . 1 1 15 15 GLN HG3 H 1 2.713 0.005 . 2 . . 645 . A 15 GLN HG3 . 30504 1 141 . 1 1 15 15 GLN HE21 H 1 7.761 0.002 . 1 . . 453 . A 15 GLN HE21 . 30504 1 142 . 1 1 15 15 GLN HE22 H 1 6.856 0.002 . 1 . . 457 . A 15 GLN HE22 . 30504 1 143 . 1 1 15 15 GLN C C 13 176.427 0.004 . 1 . . 360 . A 15 GLN C . 30504 1 144 . 1 1 15 15 GLN CA C 13 58.160 0.022 . 1 . . 357 . A 15 GLN CA . 30504 1 145 . 1 1 15 15 GLN CB C 13 29.249 0.053 . 1 . . 358 . A 15 GLN CB . 30504 1 146 . 1 1 15 15 GLN CG C 13 33.540 0.027 . 1 . . 363 . A 15 GLN CG . 30504 1 147 . 1 1 15 15 GLN N N 15 122.664 0.009 . 1 . . 125 . A 15 GLN N . 30504 1 148 . 1 1 15 15 GLN NE2 N 15 114.156 0.007 . 1 . . 452 . A 15 GLN NE2 . 30504 1 149 . 1 1 16 16 ASN H H 1 8.094 0.004 . 1 . . 72 . A 16 ASN H . 30504 1 150 . 1 1 16 16 ASN HA H 1 5.077 0.002 . 1 . . 512 . A 16 ASN HA . 30504 1 151 . 1 1 16 16 ASN HB2 H 1 2.658 0.005 . 2 . . 510 . A 16 ASN HB2 . 30504 1 152 . 1 1 16 16 ASN HB3 H 1 2.436 0.024 . 2 . . 511 . A 16 ASN HB3 . 30504 1 153 . 1 1 16 16 ASN HD21 H 1 8.128 0.02 . 1 . . 455 . A 16 ASN HD21 . 30504 1 154 . 1 1 16 16 ASN HD22 H 1 6.726 0.03 . 1 . . 456 . A 16 ASN HD22 . 30504 1 155 . 1 1 16 16 ASN C C 13 173.180 0.004 . 1 . . 359 . A 16 ASN C . 30504 1 156 . 1 1 16 16 ASN CA C 13 52.234 0.039 . 1 . . 361 . A 16 ASN CA . 30504 1 157 . 1 1 16 16 ASN CB C 13 42.092 0.043 . 1 . . 362 . A 16 ASN CB . 30504 1 158 . 1 1 16 16 ASN N N 15 114.423 0.011 . 1 . . 73 . A 16 ASN N . 30504 1 159 . 1 1 16 16 ASN ND2 N 15 114.301 0.023 . 1 . . 454 . A 16 ASN ND2 . 30504 1 160 . 1 1 17 17 VAL H H 1 8.396 0.002 . 1 . . 364 . A 17 VAL H . 30504 1 161 . 1 1 17 17 VAL HA H 1 5.157 0.003 . 1 . . 576 . A 17 VAL HA . 30504 1 162 . 1 1 17 17 VAL HB H 1 1.913 0.003 . 1 . . 575 . A 17 VAL HB . 30504 1 163 . 1 1 17 17 VAL HG11 H 1 0.678 0.018 . 2 . . 574 . A 17 VAL HG11 . 30504 1 164 . 1 1 17 17 VAL HG12 H 1 0.678 0.018 . 2 . . 574 . A 17 VAL HG12 . 30504 1 165 . 1 1 17 17 VAL HG13 H 1 0.678 0.018 . 2 . . 574 . A 17 VAL HG13 . 30504 1 166 . 1 1 17 17 VAL HG21 H 1 0.720 0.003 . 2 . . 577 . A 17 VAL HG21 . 30504 1 167 . 1 1 17 17 VAL HG22 H 1 0.720 0.003 . 2 . . 577 . A 17 VAL HG22 . 30504 1 168 . 1 1 17 17 VAL HG23 H 1 0.720 0.003 . 2 . . 577 . A 17 VAL HG23 . 30504 1 169 . 1 1 17 17 VAL C C 13 175.537 0.004 . 1 . . 368 . A 17 VAL C . 30504 1 170 . 1 1 17 17 VAL CA C 13 61.431 0.038 . 1 . . 367 . A 17 VAL CA . 30504 1 171 . 1 1 17 17 VAL CB C 13 33.748 0.063 . 1 . . 366 . A 17 VAL CB . 30504 1 172 . 1 1 17 17 VAL CG1 C 13 22.304 0.035 . 2 . . 372 . A 17 VAL CG1 . 30504 1 173 . 1 1 17 17 VAL CG2 C 13 21.618 0.048 . 2 . . 373 . A 17 VAL CG2 . 30504 1 174 . 1 1 17 17 VAL N N 15 124.253 0.018 . 1 . . 365 . A 17 VAL N . 30504 1 175 . 1 1 18 18 VAL H H 1 8.896 0.003 . 1 . . 34 . A 18 VAL H . 30504 1 176 . 1 1 18 18 VAL HA H 1 5.090 0.004 . 1 . . 569 . A 18 VAL HA . 30504 1 177 . 1 1 18 18 VAL HB H 1 2.287 0.006 . 1 . . 568 . A 18 VAL HB . 30504 1 178 . 1 1 18 18 VAL HG11 H 1 0.914 0.005 . 2 . . 571 . A 18 VAL HG11 . 30504 1 179 . 1 1 18 18 VAL HG12 H 1 0.914 0.005 . 2 . . 571 . A 18 VAL HG12 . 30504 1 180 . 1 1 18 18 VAL HG13 H 1 0.914 0.005 . 2 . . 571 . A 18 VAL HG13 . 30504 1 181 . 1 1 18 18 VAL HG21 H 1 0.577 0.003 . 2 . . 573 . A 18 VAL HG21 . 30504 1 182 . 1 1 18 18 VAL HG22 H 1 0.577 0.003 . 2 . . 573 . A 18 VAL HG22 . 30504 1 183 . 1 1 18 18 VAL HG23 H 1 0.577 0.003 . 2 . . 573 . A 18 VAL HG23 . 30504 1 184 . 1 1 18 18 VAL C C 13 172.878 . . 1 . . 369 . A 18 VAL C . 30504 1 185 . 1 1 18 18 VAL CA C 13 57.255 0.019 . 1 . . 370 . A 18 VAL CA . 30504 1 186 . 1 1 18 18 VAL CB C 13 34.454 0.047 . 1 . . 371 . A 18 VAL CB . 30504 1 187 . 1 1 18 18 VAL CG1 C 13 22.660 0.004 . 2 . . 570 . A 18 VAL CG1 . 30504 1 188 . 1 1 18 18 VAL CG2 C 13 17.402 0.017 . 2 . . 572 . A 18 VAL CG2 . 30504 1 189 . 1 1 18 18 VAL N N 15 119.452 0.01 . 1 . . 35 . A 18 VAL N . 30504 1 190 . 1 1 19 19 PRO HA H 1 4.752 0.017 . 1 . . 628 . A 19 PRO HA . 30504 1 191 . 1 1 19 19 PRO HB2 H 1 2.537 0.003 . 2 . . 631 . A 19 PRO HB2 . 30504 1 192 . 1 1 19 19 PRO HB3 H 1 2.037 0.005 . 2 . . 632 . A 19 PRO HB3 . 30504 1 193 . 1 1 19 19 PRO HG2 H 1 2.230 0.013 . 2 . . 633 . A 19 PRO HG2 . 30504 1 194 . 1 1 19 19 PRO HG3 H 1 2.027 0.01 . 2 . . 634 . A 19 PRO HG3 . 30504 1 195 . 1 1 19 19 PRO HD2 H 1 3.972 0.003 . 2 . . 629 . A 19 PRO HD2 . 30504 1 196 . 1 1 19 19 PRO HD3 H 1 3.653 0.002 . 2 . . 630 . A 19 PRO HD3 . 30504 1 197 . 1 1 19 19 PRO C C 13 179.968 . . 1 . . 258 . A 19 PRO C . 30504 1 198 . 1 1 19 19 PRO CA C 13 62.715 0.037 . 1 . . 259 . A 19 PRO CA . 30504 1 199 . 1 1 19 19 PRO CB C 13 32.513 0.035 . 1 . . 261 . A 19 PRO CB . 30504 1 200 . 1 1 19 19 PRO CG C 13 28.155 0.108 . 1 . . 263 . A 19 PRO CG . 30504 1 201 . 1 1 19 19 PRO CD C 13 50.689 0.029 . 1 . . 262 . A 19 PRO CD . 30504 1 202 . 1 1 20 20 GLY H H 1 9.408 0.002 . 1 . . 106 . A 20 GLY H . 30504 1 203 . 1 1 20 20 GLY HA2 H 1 3.614 0.003 . 2 . . 509 . A 20 GLY HA2 . 30504 1 204 . 1 1 20 20 GLY HA3 H 1 3.835 0.004 . 2 . . 822 . A 20 GLY HA3 . 30504 1 205 . 1 1 20 20 GLY C C 13 172.372 0.008 . 1 . . 257 . A 20 GLY C . 30504 1 206 . 1 1 20 20 GLY CA C 13 48.160 0.028 . 1 . . 260 . A 20 GLY CA . 30504 1 207 . 1 1 20 20 GLY N N 15 115.813 0.012 . 1 . . 107 . A 20 GLY N . 30504 1 208 . 1 1 21 21 ASP H H 1 7.899 0.004 . 1 . . 8 . A 21 ASP H . 30504 1 209 . 1 1 21 21 ASP HA H 1 4.599 0.004 . 1 . . 540 . A 21 ASP HA . 30504 1 210 . 1 1 21 21 ASP HB2 H 1 2.918 0.008 . 2 . . 541 . A 21 ASP HB2 . 30504 1 211 . 1 1 21 21 ASP HB3 H 1 2.215 0.003 . 2 . . 542 . A 21 ASP HB3 . 30504 1 212 . 1 1 21 21 ASP C C 13 177.536 0.026 . 1 . . 254 . A 21 ASP C . 30504 1 213 . 1 1 21 21 ASP CA C 13 52.002 0.049 . 1 . . 256 . A 21 ASP CA . 30504 1 214 . 1 1 21 21 ASP CB C 13 39.115 0.03 . 1 . . 255 . A 21 ASP CB . 30504 1 215 . 1 1 21 21 ASP N N 15 113.890 0.009 . 1 . . 9 . A 21 ASP N . 30504 1 216 . 1 1 22 22 SER H H 1 7.609 0.002 . 1 . . 116 . A 22 SER H . 30504 1 217 . 1 1 22 22 SER HA H 1 4.545 0.014 . 1 . . 557 . A 22 SER HA . 30504 1 218 . 1 1 22 22 SER HB2 H 1 4.067 0.003 . 2 . . 558 . A 22 SER HB2 . 30504 1 219 . 1 1 22 22 SER HB3 H 1 4.409 0.006 . 2 . . 559 . A 22 SER HB3 . 30504 1 220 . 1 1 22 22 SER C C 13 174.865 0.001 . 1 . . 251 . A 22 SER C . 30504 1 221 . 1 1 22 22 SER CA C 13 57.847 0.043 . 1 . . 253 . A 22 SER CA . 30504 1 222 . 1 1 22 22 SER CB C 13 66.395 0.045 . 1 . . 252 . A 22 SER CB . 30504 1 223 . 1 1 22 22 SER N N 15 114.053 0.013 . 1 . . 117 . A 22 SER N . 30504 1 224 . 1 1 23 23 ASP H H 1 9.022 0.003 . 1 . . 112 . A 23 ASP H . 30504 1 225 . 1 1 23 23 ASP HA H 1 4.327 0.002 . 1 . . 537 . A 23 ASP HA . 30504 1 226 . 1 1 23 23 ASP HB2 H 1 2.724 0.01 . 2 . . 538 . A 23 ASP HB2 . 30504 1 227 . 1 1 23 23 ASP HB3 H 1 2.704 0.016 . 2 . . 539 . A 23 ASP HB3 . 30504 1 228 . 1 1 23 23 ASP C C 13 178.811 . . 1 . . 248 . A 23 ASP C . 30504 1 229 . 1 1 23 23 ASP CA C 13 58.114 0.056 . 1 . . 249 . A 23 ASP CA . 30504 1 230 . 1 1 23 23 ASP CB C 13 39.580 0.042 . 1 . . 250 . A 23 ASP CB . 30504 1 231 . 1 1 23 23 ASP N N 15 123.245 0.011 . 1 . . 113 . A 23 ASP N . 30504 1 232 . 1 1 24 24 LEU H H 1 8.485 0.003 . 1 . . 96 . A 24 LEU H . 30504 1 233 . 1 1 24 24 LEU HA H 1 4.211 0.002 . 1 . . 741 . A 24 LEU HA . 30504 1 234 . 1 1 24 24 LEU HB2 H 1 1.548 0.003 . 2 . . 742 . A 24 LEU HB2 . 30504 1 235 . 1 1 24 24 LEU HB3 H 1 1.628 0.002 . 2 . . 743 . A 24 LEU HB3 . 30504 1 236 . 1 1 24 24 LEU HG H 1 1.553 0.003 . 1 . . 745 . A 24 LEU HG . 30504 1 237 . 1 1 24 24 LEU HD11 H 1 0.952 0.005 . 2 . . 747 . A 24 LEU HD11 . 30504 1 238 . 1 1 24 24 LEU HD12 H 1 0.952 0.005 . 2 . . 747 . A 24 LEU HD12 . 30504 1 239 . 1 1 24 24 LEU HD13 H 1 0.952 0.005 . 2 . . 747 . A 24 LEU HD13 . 30504 1 240 . 1 1 24 24 LEU HD21 H 1 0.863 0.016 . 2 . . 748 . A 24 LEU HD21 . 30504 1 241 . 1 1 24 24 LEU HD22 H 1 0.863 0.016 . 2 . . 748 . A 24 LEU HD22 . 30504 1 242 . 1 1 24 24 LEU HD23 H 1 0.863 0.016 . 2 . . 748 . A 24 LEU HD23 . 30504 1 243 . 1 1 24 24 LEU C C 13 178.613 0.019 . 1 . . 245 . A 24 LEU C . 30504 1 244 . 1 1 24 24 LEU CA C 13 57.448 0.038 . 1 . . 244 . A 24 LEU CA . 30504 1 245 . 1 1 24 24 LEU CB C 13 41.801 0.047 . 1 . . 246 . A 24 LEU CB . 30504 1 246 . 1 1 24 24 LEU CG C 13 27.113 0.041 . 1 . . 744 . A 24 LEU CG . 30504 1 247 . 1 1 24 24 LEU CD1 C 13 23.586 0.049 . 2 . . 746 . A 24 LEU CD1 . 30504 1 248 . 1 1 24 24 LEU CD2 C 13 24.259 0.098 . 2 . . 247 . A 24 LEU CD2 . 30504 1 249 . 1 1 24 24 LEU N N 15 119.405 0.042 . 1 . . 97 . A 24 LEU N . 30504 1 250 . 1 1 25 25 GLY H H 1 8.041 0.019 . 1 . . 68 . A 25 GLY H . 30504 1 251 . 1 1 25 25 GLY HA2 H 1 3.423 0.002 . 2 . . 496 . A 25 GLY HA2 . 30504 1 252 . 1 1 25 25 GLY HA3 H 1 3.969 0.006 . 2 . . 497 . A 25 GLY HA3 . 30504 1 253 . 1 1 25 25 GLY C C 13 174.827 0.002 . 1 . . 242 . A 25 GLY C . 30504 1 254 . 1 1 25 25 GLY CA C 13 47.488 0.03 . 1 . . 241 . A 25 GLY CA . 30504 1 255 . 1 1 25 25 GLY N N 15 107.429 0.008 . 1 . . 69 . A 25 GLY N . 30504 1 256 . 1 1 26 26 THR H H 1 8.494 0.013 . 1 . . 110 . A 26 THR H . 30504 1 257 . 1 1 26 26 THR HA H 1 3.957 0.004 . 1 . . 451 . A 26 THR HA . 30504 1 258 . 1 1 26 26 THR HB H 1 4.225 0.006 . 1 . . 449 . A 26 THR HB . 30504 1 259 . 1 1 26 26 THR HG21 H 1 1.276 0.014 . 1 . . 450 . A 26 THR HG21 . 30504 1 260 . 1 1 26 26 THR HG22 H 1 1.276 0.014 . 1 . . 450 . A 26 THR HG22 . 30504 1 261 . 1 1 26 26 THR HG23 H 1 1.276 0.014 . 1 . . 450 . A 26 THR HG23 . 30504 1 262 . 1 1 26 26 THR C C 13 176.569 0.013 . 1 . . 243 . A 26 THR C . 30504 1 263 . 1 1 26 26 THR CA C 13 66.421 0.031 . 1 . . 240 . A 26 THR CA . 30504 1 264 . 1 1 26 26 THR CB C 13 69.205 0.025 . 1 . . 239 . A 26 THR CB . 30504 1 265 . 1 1 26 26 THR CG2 C 13 21.403 0.088 . 1 . . 267 . A 26 THR CG2 . 30504 1 266 . 1 1 26 26 THR N N 15 115.203 0.014 . 1 . . 111 . A 26 THR N . 30504 1 267 . 1 1 27 27 LEU H H 1 7.285 0.003 . 1 . . 59 . A 27 LEU H . 30504 1 268 . 1 1 27 27 LEU HA H 1 4.159 0.01 . 1 . . 734 . A 27 LEU HA . 30504 1 269 . 1 1 27 27 LEU HB2 H 1 1.776 0.001 . 2 . . 735 . A 27 LEU HB2 . 30504 1 270 . 1 1 27 27 LEU HB3 H 1 1.848 0.001 . 2 . . 738 . A 27 LEU HB3 . 30504 1 271 . 1 1 27 27 LEU HG H 1 1.765 0.005 . 1 . . 737 . A 27 LEU HG . 30504 1 272 . 1 1 27 27 LEU HD11 H 1 0.930 0.004 . 2 . . 739 . A 27 LEU HD11 . 30504 1 273 . 1 1 27 27 LEU HD12 H 1 0.930 0.004 . 2 . . 739 . A 27 LEU HD12 . 30504 1 274 . 1 1 27 27 LEU HD13 H 1 0.930 0.004 . 2 . . 739 . A 27 LEU HD13 . 30504 1 275 . 1 1 27 27 LEU HD21 H 1 0.894 0.018 . 2 . . 740 . A 27 LEU HD21 . 30504 1 276 . 1 1 27 27 LEU HD22 H 1 0.894 0.018 . 2 . . 740 . A 27 LEU HD22 . 30504 1 277 . 1 1 27 27 LEU HD23 H 1 0.894 0.018 . 2 . . 740 . A 27 LEU HD23 . 30504 1 278 . 1 1 27 27 LEU C C 13 179.693 0.005 . 1 . . 264 . A 27 LEU C . 30504 1 279 . 1 1 27 27 LEU CA C 13 58.291 0.031 . 1 . . 265 . A 27 LEU CA . 30504 1 280 . 1 1 27 27 LEU CB C 13 42.180 0.046 . 1 . . 266 . A 27 LEU CB . 30504 1 281 . 1 1 27 27 LEU CG C 13 26.710 0.027 . 1 . . 736 . A 27 LEU CG . 30504 1 282 . 1 1 27 27 LEU CD1 C 13 24.942 0.024 . 2 . . 749 . A 27 LEU CD1 . 30504 1 283 . 1 1 27 27 LEU CD2 C 13 24.167 0.079 . 2 . . 270 . A 27 LEU CD2 . 30504 1 284 . 1 1 27 27 LEU N N 15 122.243 0.015 . 1 . . 60 . A 27 LEU N . 30504 1 285 . 1 1 28 28 LEU H H 1 8.060 0.004 . 1 . . 139 . A 28 LEU H . 30504 1 286 . 1 1 28 28 LEU HA H 1 4.077 0.003 . 1 . . 725 . A 28 LEU HA . 30504 1 287 . 1 1 28 28 LEU HB2 H 1 1.873 0.026 . 2 . . 726 . A 28 LEU HB2 . 30504 1 288 . 1 1 28 28 LEU HB3 H 1 1.354 0.002 . 2 . . 727 . A 28 LEU HB3 . 30504 1 289 . 1 1 28 28 LEU HG H 1 1.794 0.02 . 1 . . 722 . A 28 LEU HG . 30504 1 290 . 1 1 28 28 LEU HD11 H 1 0.729 0.005 . 2 . . 728 . A 28 LEU HD11 . 30504 1 291 . 1 1 28 28 LEU HD12 H 1 0.729 0.005 . 2 . . 728 . A 28 LEU HD12 . 30504 1 292 . 1 1 28 28 LEU HD13 H 1 0.729 0.005 . 2 . . 728 . A 28 LEU HD13 . 30504 1 293 . 1 1 28 28 LEU HD21 H 1 0.800 0.005 . 2 . . 730 . A 28 LEU HD21 . 30504 1 294 . 1 1 28 28 LEU HD22 H 1 0.800 0.005 . 2 . . 730 . A 28 LEU HD22 . 30504 1 295 . 1 1 28 28 LEU HD23 H 1 0.800 0.005 . 2 . . 730 . A 28 LEU HD23 . 30504 1 296 . 1 1 28 28 LEU C C 13 179.358 0.02 . 1 . . 268 . A 28 LEU C . 30504 1 297 . 1 1 28 28 LEU CA C 13 57.851 0.065 . 1 . . 269 . A 28 LEU CA . 30504 1 298 . 1 1 28 28 LEU CB C 13 42.185 0.025 . 1 . . 407 . A 28 LEU CB . 30504 1 299 . 1 1 28 28 LEU CG C 13 26.510 0.091 . 1 . . 731 . A 28 LEU CG . 30504 1 300 . 1 1 28 28 LEU CD1 C 13 25.109 0.052 . 2 . . 272 . A 28 LEU CD1 . 30504 1 301 . 1 1 28 28 LEU CD2 C 13 22.786 0.018 . 2 . . 729 . A 28 LEU CD2 . 30504 1 302 . 1 1 28 28 LEU N N 15 120.092 0.038 . 1 . . 140 . A 28 LEU N . 30504 1 303 . 1 1 29 29 LEU H H 1 8.304 0.003 . 1 . . 30 . A 29 LEU H . 30504 1 304 . 1 1 29 29 LEU HA H 1 3.941 0.003 . 1 . . 721 . A 29 LEU HA . 30504 1 305 . 1 1 29 29 LEU HB2 H 1 1.914 0.002 . 2 . . 718 . A 29 LEU HB2 . 30504 1 306 . 1 1 29 29 LEU HB3 H 1 1.791 0.008 . 2 . . 719 . A 29 LEU HB3 . 30504 1 307 . 1 1 29 29 LEU HG H 1 1.917 0.006 . 1 . . 733 . A 29 LEU HG . 30504 1 308 . 1 1 29 29 LEU HD11 H 1 0.723 0.003 . 2 . . 724 . A 29 LEU HD11 . 30504 1 309 . 1 1 29 29 LEU HD12 H 1 0.723 0.003 . 2 . . 724 . A 29 LEU HD12 . 30504 1 310 . 1 1 29 29 LEU HD13 H 1 0.723 0.003 . 2 . . 724 . A 29 LEU HD13 . 30504 1 311 . 1 1 29 29 LEU HD21 H 1 0.921 0.009 . 2 . . 791 . A 29 LEU HD21 . 30504 1 312 . 1 1 29 29 LEU HD22 H 1 0.921 0.009 . 2 . . 791 . A 29 LEU HD22 . 30504 1 313 . 1 1 29 29 LEU HD23 H 1 0.921 0.009 . 2 . . 791 . A 29 LEU HD23 . 30504 1 314 . 1 1 29 29 LEU C C 13 179.834 0.004 . 1 . . 271 . A 29 LEU C . 30504 1 315 . 1 1 29 29 LEU CA C 13 58.177 0.049 . 1 . . 720 . A 29 LEU CA . 30504 1 316 . 1 1 29 29 LEU CB C 13 40.334 0.04 . 1 . . 717 . A 29 LEU CB . 30504 1 317 . 1 1 29 29 LEU CG C 13 26.505 0.05 . 1 . . 732 . A 29 LEU CG . 30504 1 318 . 1 1 29 29 LEU CD1 C 13 22.570 0.053 . 2 . . 723 . A 29 LEU CD1 . 30504 1 319 . 1 1 29 29 LEU CD2 C 13 26.387 0.077 . 2 . . 790 . A 29 LEU CD2 . 30504 1 320 . 1 1 29 29 LEU N N 15 117.567 0.011 . 1 . . 31 . A 29 LEU N . 30504 1 321 . 1 1 30 30 ASP H H 1 8.305 0.003 . 1 . . 274 . A 30 ASP H . 30504 1 322 . 1 1 30 30 ASP HA H 1 4.489 0.004 . 1 . . 536 . A 30 ASP HA . 30504 1 323 . 1 1 30 30 ASP HB2 H 1 2.692 0.006 . 2 . . 534 . A 30 ASP HB2 . 30504 1 324 . 1 1 30 30 ASP HB3 H 1 2.908 0.004 . 2 . . 535 . A 30 ASP HB3 . 30504 1 325 . 1 1 30 30 ASP C C 13 179.777 0.013 . 1 . . 275 . A 30 ASP C . 30504 1 326 . 1 1 30 30 ASP CA C 13 57.181 0.044 . 1 . . 276 . A 30 ASP CA . 30504 1 327 . 1 1 30 30 ASP CB C 13 40.792 0.035 . 1 . . 277 . A 30 ASP CB . 30504 1 328 . 1 1 30 30 ASP N N 15 119.393 0.008 . 1 . . 273 . A 30 ASP N . 30504 1 329 . 1 1 31 31 GLU H H 1 8.018 0.004 . 1 . . 278 . A 31 GLU H . 30504 1 330 . 1 1 31 31 GLU HA H 1 4.047 0.004 . 1 . . 641 . A 31 GLU HA . 30504 1 331 . 1 1 31 31 GLU HB2 H 1 2.132 0.005 . 2 . . 640 . A 31 GLU HB2 . 30504 1 332 . 1 1 31 31 GLU HB3 H 1 2.255 0.002 . 2 . . 643 . A 31 GLU HB3 . 30504 1 333 . 1 1 31 31 GLU HG2 H 1 2.445 0.006 . 2 . . 639 . A 31 GLU HG2 . 30504 1 334 . 1 1 31 31 GLU HG3 H 1 2.303 0.004 . 2 . . 642 . A 31 GLU HG3 . 30504 1 335 . 1 1 31 31 GLU C C 13 178.627 0.003 . 1 . . 280 . A 31 GLU C . 30504 1 336 . 1 1 31 31 GLU CA C 13 59.130 0.031 . 1 . . 281 . A 31 GLU CA . 30504 1 337 . 1 1 31 31 GLU CB C 13 29.179 0.041 . 1 . . 282 . A 31 GLU CB . 30504 1 338 . 1 1 31 31 GLU CG C 13 35.853 0.033 . 1 . . 287 . A 31 GLU CG . 30504 1 339 . 1 1 31 31 GLU N N 15 120.090 0.011 . 1 . . 279 . A 31 GLU N . 30504 1 340 . 1 1 32 32 LEU H H 1 7.602 0.003 . 1 . . 284 . A 32 LEU H . 30504 1 341 . 1 1 32 32 LEU HA H 1 4.315 0.003 . 1 . . 711 . A 32 LEU HA . 30504 1 342 . 1 1 32 32 LEU HB2 H 1 1.767 0.007 . 2 . . 713 . A 32 LEU HB2 . 30504 1 343 . 1 1 32 32 LEU HB3 H 1 1.597 0.003 . 2 . . 714 . A 32 LEU HB3 . 30504 1 344 . 1 1 32 32 LEU HG H 1 1.898 0.01 . 1 . . 712 . A 32 LEU HG . 30504 1 345 . 1 1 32 32 LEU HD11 H 1 0.898 0.008 . 2 . . 715 . A 32 LEU HD11 . 30504 1 346 . 1 1 32 32 LEU HD12 H 1 0.898 0.008 . 2 . . 715 . A 32 LEU HD12 . 30504 1 347 . 1 1 32 32 LEU HD13 H 1 0.898 0.008 . 2 . . 715 . A 32 LEU HD13 . 30504 1 348 . 1 1 32 32 LEU HD21 H 1 0.863 0.007 . 2 . . 793 . A 32 LEU HD21 . 30504 1 349 . 1 1 32 32 LEU HD22 H 1 0.863 0.007 . 2 . . 793 . A 32 LEU HD22 . 30504 1 350 . 1 1 32 32 LEU HD23 H 1 0.863 0.007 . 2 . . 793 . A 32 LEU HD23 . 30504 1 351 . 1 1 32 32 LEU C C 13 177.636 0.004 . 1 . . 288 . A 32 LEU C . 30504 1 352 . 1 1 32 32 LEU CA C 13 55.069 0.053 . 1 . . 285 . A 32 LEU CA . 30504 1 353 . 1 1 32 32 LEU CB C 13 43.423 0.044 . 1 . . 286 . A 32 LEU CB . 30504 1 354 . 1 1 32 32 LEU CG C 13 26.752 0.028 . 1 . . 716 . A 32 LEU CG . 30504 1 355 . 1 1 32 32 LEU CD1 C 13 22.481 0.015 . 2 . . 750 . A 32 LEU CD1 . 30504 1 356 . 1 1 32 32 LEU CD2 C 13 26.115 0.021 . 2 . . 792 . A 32 LEU CD2 . 30504 1 357 . 1 1 32 32 LEU N N 15 116.639 0.015 . 1 . . 283 . A 32 LEU N . 30504 1 358 . 1 1 33 33 GLY H H 1 8.038 0.004 . 1 . . 128 . A 33 GLY H . 30504 1 359 . 1 1 33 33 GLY HA2 H 1 3.947 0.004 . 2 . . 498 . A 33 GLY HA2 . 30504 1 360 . 1 1 33 33 GLY HA3 H 1 3.938 0.009 . 2 . . 499 . A 33 GLY HA3 . 30504 1 361 . 1 1 33 33 GLY C C 13 174.719 0.007 . 1 . . 290 . A 33 GLY C . 30504 1 362 . 1 1 33 33 GLY CA C 13 46.457 0.043 . 1 . . 289 . A 33 GLY CA . 30504 1 363 . 1 1 33 33 GLY N N 15 110.010 0.008 . 1 . . 129 . A 33 GLY N . 30504 1 364 . 1 1 34 34 ILE H H 1 7.726 0.002 . 1 . . 44 . A 34 ILE H . 30504 1 365 . 1 1 34 34 ILE HA H 1 4.195 0.003 . 1 . . 777 . A 34 ILE HA . 30504 1 366 . 1 1 34 34 ILE HB H 1 1.600 0.007 . 1 . . 778 . A 34 ILE HB . 30504 1 367 . 1 1 34 34 ILE HG12 H 1 1.400 0.016 . 2 . . 779 . A 34 ILE HG12 . 30504 1 368 . 1 1 34 34 ILE HG13 H 1 0.968 0.007 . 2 . . 780 . A 34 ILE HG13 . 30504 1 369 . 1 1 34 34 ILE HG21 H 1 0.736 0.003 . 1 . . 784 . A 34 ILE HG21 . 30504 1 370 . 1 1 34 34 ILE HG22 H 1 0.736 0.003 . 1 . . 784 . A 34 ILE HG22 . 30504 1 371 . 1 1 34 34 ILE HG23 H 1 0.736 0.003 . 1 . . 784 . A 34 ILE HG23 . 30504 1 372 . 1 1 34 34 ILE HD11 H 1 0.796 0.017 . 1 . . 786 . A 34 ILE HD11 . 30504 1 373 . 1 1 34 34 ILE HD12 H 1 0.796 0.017 . 1 . . 786 . A 34 ILE HD12 . 30504 1 374 . 1 1 34 34 ILE HD13 H 1 0.796 0.017 . 1 . . 786 . A 34 ILE HD13 . 30504 1 375 . 1 1 34 34 ILE C C 13 174.420 0.011 . 1 . . 291 . A 34 ILE C . 30504 1 376 . 1 1 34 34 ILE CA C 13 60.389 0.036 . 1 . . 293 . A 34 ILE CA . 30504 1 377 . 1 1 34 34 ILE CB C 13 40.549 0.041 . 1 . . 292 . A 34 ILE CB . 30504 1 378 . 1 1 34 34 ILE CG1 C 13 26.924 0.04 . 1 . . 298 . A 34 ILE CG1 . 30504 1 379 . 1 1 34 34 ILE CG2 C 13 17.354 0.053 . 1 . . 299 . A 34 ILE CG2 . 30504 1 380 . 1 1 34 34 ILE CD1 C 13 13.907 0.031 . 1 . . 785 . A 34 ILE CD1 . 30504 1 381 . 1 1 34 34 ILE N N 15 119.259 0.009 . 1 . . 45 . A 34 ILE N . 30504 1 382 . 1 1 35 35 VAL H H 1 8.289 0.001 . 1 . . 295 . A 35 VAL H . 30504 1 383 . 1 1 35 35 VAL HA H 1 4.130 0.002 . 1 . . 578 . A 35 VAL HA . 30504 1 384 . 1 1 35 35 VAL HB H 1 1.886 0.002 . 1 . . 579 . A 35 VAL HB . 30504 1 385 . 1 1 35 35 VAL HG11 H 1 0.846 0.007 . 2 . . 580 . A 35 VAL HG11 . 30504 1 386 . 1 1 35 35 VAL HG12 H 1 0.846 0.007 . 2 . . 580 . A 35 VAL HG12 . 30504 1 387 . 1 1 35 35 VAL HG13 H 1 0.846 0.007 . 2 . . 580 . A 35 VAL HG13 . 30504 1 388 . 1 1 35 35 VAL HG21 H 1 0.832 0.008 . 2 . . 582 . A 35 VAL HG21 . 30504 1 389 . 1 1 35 35 VAL HG22 H 1 0.832 0.008 . 2 . . 582 . A 35 VAL HG22 . 30504 1 390 . 1 1 35 35 VAL HG23 H 1 0.832 0.008 . 2 . . 582 . A 35 VAL HG23 . 30504 1 391 . 1 1 35 35 VAL C C 13 175.939 0.008 . 1 . . 209 . A 35 VAL C . 30504 1 392 . 1 1 35 35 VAL CA C 13 61.108 0.036 . 1 . . 297 . A 35 VAL CA . 30504 1 393 . 1 1 35 35 VAL CB C 13 33.199 0.046 . 1 . . 296 . A 35 VAL CB . 30504 1 394 . 1 1 35 35 VAL CG1 C 13 20.428 0.024 . 2 . . 583 . A 35 VAL CG1 . 30504 1 395 . 1 1 35 35 VAL CG2 C 13 20.812 0.091 . 2 . . 581 . A 35 VAL CG2 . 30504 1 396 . 1 1 35 35 VAL N N 15 126.434 0.008 . 1 . . 294 . A 35 VAL N . 30504 1 397 . 1 1 36 36 LEU H H 1 8.641 0.003 . 1 . . 14 . A 36 LEU H . 30504 1 398 . 1 1 36 36 LEU HA H 1 4.455 0.003 . 1 . . 704 . A 36 LEU HA . 30504 1 399 . 1 1 36 36 LEU HB2 H 1 1.265 0.002 . 2 . . 707 . A 36 LEU HB2 . 30504 1 400 . 1 1 36 36 LEU HB3 H 1 1.409 0.004 . 2 . . 708 . A 36 LEU HB3 . 30504 1 401 . 1 1 36 36 LEU HG H 1 1.600 0.002 . 1 . . 705 . A 36 LEU HG . 30504 1 402 . 1 1 36 36 LEU HD11 H 1 0.772 0.008 . 2 . . 706 . A 36 LEU HD11 . 30504 1 403 . 1 1 36 36 LEU HD12 H 1 0.772 0.008 . 2 . . 706 . A 36 LEU HD12 . 30504 1 404 . 1 1 36 36 LEU HD13 H 1 0.772 0.008 . 2 . . 706 . A 36 LEU HD13 . 30504 1 405 . 1 1 36 36 LEU HD21 H 1 0.828 0.012 . 2 . . 709 . A 36 LEU HD21 . 30504 1 406 . 1 1 36 36 LEU HD22 H 1 0.828 0.012 . 2 . . 709 . A 36 LEU HD22 . 30504 1 407 . 1 1 36 36 LEU HD23 H 1 0.828 0.012 . 2 . . 709 . A 36 LEU HD23 . 30504 1 408 . 1 1 36 36 LEU C C 13 176.939 0.004 . 1 . . 300 . A 36 LEU C . 30504 1 409 . 1 1 36 36 LEU CA C 13 53.326 0.031 . 1 . . 301 . A 36 LEU CA . 30504 1 410 . 1 1 36 36 LEU CB C 13 42.650 0.032 . 1 . . 302 . A 36 LEU CB . 30504 1 411 . 1 1 36 36 LEU CG C 13 26.524 0.035 . 1 . . 305 . A 36 LEU CG . 30504 1 412 . 1 1 36 36 LEU CD1 C 13 22.861 0.021 . 2 . . 306 . A 36 LEU CD1 . 30504 1 413 . 1 1 36 36 LEU CD2 C 13 26.829 0.071 . 2 . . 710 . A 36 LEU CD2 . 30504 1 414 . 1 1 36 36 LEU N N 15 126.981 0.022 . 1 . . 15 . A 36 LEU N . 30504 1 415 . 1 1 37 37 GLU H H 1 8.742 0.002 . 1 . . 32 . A 37 GLU H . 30504 1 416 . 1 1 37 37 GLU HA H 1 4.023 0.001 . 1 . . 636 . A 37 GLU HA . 30504 1 417 . 1 1 37 37 GLU HB2 H 1 1.988 0.004 . 1 . . 637 . A 37 GLU HB2 . 30504 1 418 . 1 1 37 37 GLU HG2 H 1 2.314 0.014 . 2 . . 635 . A 37 GLU HG2 . 30504 1 419 . 1 1 37 37 GLU HG3 H 1 2.250 0.004 . 2 . . 638 . A 37 GLU HG3 . 30504 1 420 . 1 1 37 37 GLU C C 13 176.706 0.03 . 1 . . 307 . A 37 GLU C . 30504 1 421 . 1 1 37 37 GLU CA C 13 58.695 0.043 . 1 . . 303 . A 37 GLU CA . 30504 1 422 . 1 1 37 37 GLU CB C 13 29.635 0.049 . 1 . . 304 . A 37 GLU CB . 30504 1 423 . 1 1 37 37 GLU CG C 13 36.434 0.029 . 1 . . 311 . A 37 GLU CG . 30504 1 424 . 1 1 37 37 GLU N N 15 122.987 0.012 . 1 . . 33 . A 37 GLU N . 30504 1 425 . 1 1 38 38 ASP H H 1 7.678 0.003 . 1 . . 122 . A 38 ASP H . 30504 1 426 . 1 1 38 38 ASP HA H 1 5.104 0.002 . 1 . . 531 . A 38 ASP HA . 30504 1 427 . 1 1 38 38 ASP HB2 H 1 2.884 0.003 . 2 . . 532 . A 38 ASP HB2 . 30504 1 428 . 1 1 38 38 ASP HB3 H 1 2.535 0.003 . 2 . . 533 . A 38 ASP HB3 . 30504 1 429 . 1 1 38 38 ASP C C 13 174.580 . . 1 . . 308 . A 38 ASP C . 30504 1 430 . 1 1 38 38 ASP CA C 13 49.645 0.035 . 1 . . 309 . A 38 ASP CA . 30504 1 431 . 1 1 38 38 ASP CB C 13 41.199 0.045 . 1 . . 310 . A 38 ASP CB . 30504 1 432 . 1 1 38 38 ASP N N 15 114.545 0.014 . 1 . . 123 . A 38 ASP N . 30504 1 433 . 1 1 39 39 PRO HA H 1 4.377 0.007 . 1 . . 621 . A 39 PRO HA . 30504 1 434 . 1 1 39 39 PRO HB2 H 1 2.191 0.021 . 2 . . 624 . A 39 PRO HB2 . 30504 1 435 . 1 1 39 39 PRO HB3 H 1 1.988 0.006 . 2 . . 625 . A 39 PRO HB3 . 30504 1 436 . 1 1 39 39 PRO HG2 H 1 1.904 0.004 . 2 . . 626 . A 39 PRO HG2 . 30504 1 437 . 1 1 39 39 PRO HG3 H 1 2.055 0.011 . 2 . . 627 . A 39 PRO HG3 . 30504 1 438 . 1 1 39 39 PRO HD2 H 1 3.915 0.009 . 2 . . 622 . A 39 PRO HD2 . 30504 1 439 . 1 1 39 39 PRO HD3 H 1 3.609 0.02 . 2 . . 623 . A 39 PRO HD3 . 30504 1 440 . 1 1 39 39 PRO C C 13 174.231 . . 1 . . 409 . A 39 PRO C . 30504 1 441 . 1 1 39 39 PRO CA C 13 63.301 0.06 . 1 . . 410 . A 39 PRO CA . 30504 1 442 . 1 1 39 39 PRO CB C 13 32.032 0.054 . 1 . . 412 . A 39 PRO CB . 30504 1 443 . 1 1 39 39 PRO CG C 13 26.550 0.018 . 1 . . 413 . A 39 PRO CG . 30504 1 444 . 1 1 39 39 PRO CD C 13 50.603 0.042 . 1 . . 411 . A 39 PRO CD . 30504 1 445 . 1 1 40 40 THR H H 1 7.796 0.003 . 1 . . 10 . A 40 THR H . 30504 1 446 . 1 1 40 40 THR HA H 1 4.199 0.004 . 1 . . 468 . A 40 THR HA . 30504 1 447 . 1 1 40 40 THR HB H 1 4.331 0.013 . 1 . . 471 . A 40 THR HB . 30504 1 448 . 1 1 40 40 THR HG21 H 1 1.238 0.013 . 1 . . 469 . A 40 THR HG21 . 30504 1 449 . 1 1 40 40 THR HG22 H 1 1.238 0.013 . 1 . . 469 . A 40 THR HG22 . 30504 1 450 . 1 1 40 40 THR HG23 H 1 1.238 0.013 . 1 . . 469 . A 40 THR HG23 . 30504 1 451 . 1 1 40 40 THR C C 13 176.028 0.01 . 1 . . 408 . A 40 THR C . 30504 1 452 . 1 1 40 40 THR CA C 13 62.690 0.08 . 1 . . 414 . A 40 THR CA . 30504 1 453 . 1 1 40 40 THR CB C 13 69.529 0.057 . 1 . . 470 . A 40 THR CB . 30504 1 454 . 1 1 40 40 THR CG2 C 13 21.582 0.014 . 1 . . 417 . A 40 THR CG2 . 30504 1 455 . 1 1 40 40 THR N N 15 106.084 0.015 . 1 . . 11 . A 40 THR N . 30504 1 456 . 1 1 41 41 VAL H H 1 6.817 0.004 . 1 . . 28 . A 41 VAL H . 30504 1 457 . 1 1 41 41 VAL HA H 1 4.080 0.009 . 1 . . 584 . A 41 VAL HA . 30504 1 458 . 1 1 41 41 VAL HB H 1 2.313 0.004 . 1 . . 585 . A 41 VAL HB . 30504 1 459 . 1 1 41 41 VAL HG11 H 1 1.057 0.013 . 2 . . 586 . A 41 VAL HG11 . 30504 1 460 . 1 1 41 41 VAL HG12 H 1 1.057 0.013 . 2 . . 586 . A 41 VAL HG12 . 30504 1 461 . 1 1 41 41 VAL HG13 H 1 1.057 0.013 . 2 . . 586 . A 41 VAL HG13 . 30504 1 462 . 1 1 41 41 VAL HG21 H 1 0.950 0.003 . 2 . . 587 . A 41 VAL HG21 . 30504 1 463 . 1 1 41 41 VAL HG22 H 1 0.950 0.003 . 2 . . 587 . A 41 VAL HG22 . 30504 1 464 . 1 1 41 41 VAL HG23 H 1 0.950 0.003 . 2 . . 587 . A 41 VAL HG23 . 30504 1 465 . 1 1 41 41 VAL C C 13 173.905 0.005 . 1 . . 415 . A 41 VAL C . 30504 1 466 . 1 1 41 41 VAL CA C 13 61.219 0.039 . 1 . . 418 . A 41 VAL CA . 30504 1 467 . 1 1 41 41 VAL CB C 13 32.733 0.037 . 1 . . 416 . A 41 VAL CB . 30504 1 468 . 1 1 41 41 VAL CG1 C 13 21.313 0.066 . 2 . . 424 . A 41 VAL CG1 . 30504 1 469 . 1 1 41 41 VAL CG2 C 13 18.367 0.013 . 2 . . 425 . A 41 VAL CG2 . 30504 1 470 . 1 1 41 41 VAL N N 15 114.413 0.012 . 1 . . 29 . A 41 VAL N . 30504 1 471 . 1 1 42 42 LEU H H 1 8.461 0.002 . 1 . . 420 . A 42 LEU H . 30504 1 472 . 1 1 42 42 LEU HA H 1 4.609 0.009 . 1 . . 697 . A 42 LEU HA . 30504 1 473 . 1 1 42 42 LEU HB2 H 1 2.110 0.004 . 2 . . 698 . A 42 LEU HB2 . 30504 1 474 . 1 1 42 42 LEU HB3 H 1 0.869 0.006 . 2 . . 699 . A 42 LEU HB3 . 30504 1 475 . 1 1 42 42 LEU HG H 1 1.772 0.005 . 1 . . 702 . A 42 LEU HG . 30504 1 476 . 1 1 42 42 LEU HD11 H 1 0.822 0.006 . 2 . . 701 . A 42 LEU HD11 . 30504 1 477 . 1 1 42 42 LEU HD12 H 1 0.822 0.006 . 2 . . 701 . A 42 LEU HD12 . 30504 1 478 . 1 1 42 42 LEU HD13 H 1 0.822 0.006 . 2 . . 701 . A 42 LEU HD13 . 30504 1 479 . 1 1 42 42 LEU HD21 H 1 0.665 0.012 . 2 . . 703 . A 42 LEU HD21 . 30504 1 480 . 1 1 42 42 LEU HD22 H 1 0.665 0.012 . 2 . . 703 . A 42 LEU HD22 . 30504 1 481 . 1 1 42 42 LEU HD23 H 1 0.665 0.012 . 2 . . 703 . A 42 LEU HD23 . 30504 1 482 . 1 1 42 42 LEU C C 13 177.854 0.002 . 1 . . 421 . A 42 LEU C . 30504 1 483 . 1 1 42 42 LEU CA C 13 54.434 0.052 . 1 . . 423 . A 42 LEU CA . 30504 1 484 . 1 1 42 42 LEU CB C 13 41.440 0.032 . 1 . . 422 . A 42 LEU CB . 30504 1 485 . 1 1 42 42 LEU CG C 13 26.640 0.045 . 1 . . 429 . A 42 LEU CG . 30504 1 486 . 1 1 42 42 LEU CD1 C 13 24.487 0.036 . 2 . . 430 . A 42 LEU CD1 . 30504 1 487 . 1 1 42 42 LEU CD2 C 13 22.235 0.034 . 2 . . 700 . A 42 LEU CD2 . 30504 1 488 . 1 1 42 42 LEU N N 15 118.477 0.049 . 1 . . 419 . A 42 LEU N . 30504 1 489 . 1 1 43 43 ILE H H 1 9.299 0.004 . 1 . . 426 . A 43 ILE H . 30504 1 490 . 1 1 43 43 ILE HA H 1 4.878 0.003 . 1 . . 771 . A 43 ILE HA . 30504 1 491 . 1 1 43 43 ILE HB H 1 2.026 0.003 . 1 . . 772 . A 43 ILE HB . 30504 1 492 . 1 1 43 43 ILE HG12 H 1 1.407 0.002 . 2 . . 773 . A 43 ILE HG12 . 30504 1 493 . 1 1 43 43 ILE HG13 H 1 1.212 0.003 . 2 . . 774 . A 43 ILE HG13 . 30504 1 494 . 1 1 43 43 ILE HG21 H 1 0.876 0.014 . 1 . . 775 . A 43 ILE HG21 . 30504 1 495 . 1 1 43 43 ILE HG22 H 1 0.876 0.014 . 1 . . 775 . A 43 ILE HG22 . 30504 1 496 . 1 1 43 43 ILE HG23 H 1 0.876 0.014 . 1 . . 775 . A 43 ILE HG23 . 30504 1 497 . 1 1 43 43 ILE HD11 H 1 0.795 0.009 . 1 . . 776 . A 43 ILE HD11 . 30504 1 498 . 1 1 43 43 ILE HD12 H 1 0.795 0.009 . 1 . . 776 . A 43 ILE HD12 . 30504 1 499 . 1 1 43 43 ILE HD13 H 1 0.795 0.009 . 1 . . 776 . A 43 ILE HD13 . 30504 1 500 . 1 1 43 43 ILE C C 13 174.139 0.003 . 1 . . 428 . A 43 ILE C . 30504 1 501 . 1 1 43 43 ILE CA C 13 58.585 0.045 . 1 . . 432 . A 43 ILE CA . 30504 1 502 . 1 1 43 43 ILE CB C 13 40.029 0.026 . 1 . . 431 . A 43 ILE CB . 30504 1 503 . 1 1 43 43 ILE CG1 C 13 26.353 0.021 . 1 . . 435 . A 43 ILE CG1 . 30504 1 504 . 1 1 43 43 ILE CG2 C 13 18.666 0.048 . 1 . . 436 . A 43 ILE CG2 . 30504 1 505 . 1 1 43 43 ILE CD1 C 13 14.503 0.07 . 1 . . 437 . A 43 ILE CD1 . 30504 1 506 . 1 1 43 43 ILE N N 15 121.491 0.03 . 1 . . 427 . A 43 ILE N . 30504 1 507 . 1 1 44 44 GLY H H 1 9.473 0.002 . 1 . . 78 . A 44 GLY H . 30504 1 508 . 1 1 44 44 GLY HA2 H 1 3.425 0.003 . 2 . . 500 . A 44 GLY HA2 . 30504 1 509 . 1 1 44 44 GLY HA3 H 1 5.173 0.015 . 2 . . 501 . A 44 GLY HA3 . 30504 1 510 . 1 1 44 44 GLY C C 13 171.227 0.007 . 1 . . 433 . A 44 GLY C . 30504 1 511 . 1 1 44 44 GLY CA C 13 44.547 0.035 . 1 . . 434 . A 44 GLY CA . 30504 1 512 . 1 1 44 44 GLY N N 15 110.662 0.021 . 1 . . 79 . A 44 GLY N . 30504 1 513 . 1 1 45 45 ASP H H 1 9.047 0.012 . 1 . . 88 . A 45 ASP H . 30504 1 514 . 1 1 45 45 ASP HA H 1 5.180 0.004 . 1 . . 530 . A 45 ASP HA . 30504 1 515 . 1 1 45 45 ASP HB2 H 1 2.463 0.003 . 1 . . 529 . A 45 ASP HB2 . 30504 1 516 . 1 1 45 45 ASP C C 13 175.872 0.002 . 1 . . 438 . A 45 ASP C . 30504 1 517 . 1 1 45 45 ASP CA C 13 52.070 0.037 . 1 . . 439 . A 45 ASP CA . 30504 1 518 . 1 1 45 45 ASP CB C 13 45.458 0.033 . 1 . . 440 . A 45 ASP CB . 30504 1 519 . 1 1 45 45 ASP N N 15 123.900 0.012 . 1 . . 89 . A 45 ASP N . 30504 1 520 . 1 1 46 46 GLY H H 1 8.251 0.003 . 1 . . 118 . A 46 GLY H . 30504 1 521 . 1 1 46 46 GLY HA2 H 1 3.906 0.005 . 2 . . 502 . A 46 GLY HA2 . 30504 1 522 . 1 1 46 46 GLY HA3 H 1 3.883 0.014 . 2 . . 503 . A 46 GLY HA3 . 30504 1 523 . 1 1 46 46 GLY C C 13 175.956 . . 1 . . 442 . A 46 GLY C . 30504 1 524 . 1 1 46 46 GLY CA C 13 48.033 0.044 . 1 . . 441 . A 46 GLY CA . 30504 1 525 . 1 1 46 46 GLY N N 15 114.913 0.011 . 1 . . 119 . A 46 GLY N . 30504 1 526 . 1 1 47 47 CYS H H 1 8.653 0.004 . 1 . . 76 . A 47 CYS H . 30504 1 527 . 1 1 47 47 CYS HA H 1 5.330 0.002 . 1 . . 667 . A 47 CYS HA . 30504 1 528 . 1 1 47 47 CYS HB2 H 1 2.857 0.02 . 2 . . 668 . A 47 CYS HB2 . 30504 1 529 . 1 1 47 47 CYS HB3 H 1 2.897 0.011 . 2 . . 669 . A 47 CYS HB3 . 30504 1 530 . 1 1 47 47 CYS C C 13 173.729 0.001 . 1 . . 443 . A 47 CYS C . 30504 1 531 . 1 1 47 47 CYS CA C 13 56.159 0.022 . 1 . . 444 . A 47 CYS CA . 30504 1 532 . 1 1 47 47 CYS CB C 13 45.334 0.04 . 1 . . 445 . A 47 CYS CB . 30504 1 533 . 1 1 47 47 CYS N N 15 119.293 0.012 . 1 . . 77 . A 47 CYS N . 30504 1 534 . 1 1 48 48 ASP H H 1 8.416 0.002 . 1 . . 114 . A 48 ASP H . 30504 1 535 . 1 1 48 48 ASP HA H 1 5.236 0.003 . 1 . . 526 . A 48 ASP HA . 30504 1 536 . 1 1 48 48 ASP HB2 H 1 2.468 0.004 . 2 . . 527 . A 48 ASP HB2 . 30504 1 537 . 1 1 48 48 ASP HB3 H 1 2.695 0.004 . 2 . . 528 . A 48 ASP HB3 . 30504 1 538 . 1 1 48 48 ASP C C 13 173.493 . . 1 . . 446 . A 48 ASP C . 30504 1 539 . 1 1 48 48 ASP CA C 13 51.502 0.036 . 1 . . 448 . A 48 ASP CA . 30504 1 540 . 1 1 48 48 ASP CB C 13 44.083 0.041 . 1 . . 447 . A 48 ASP CB . 30504 1 541 . 1 1 48 48 ASP N N 15 122.950 0.012 . 1 . . 115 . A 48 ASP N . 30504 1 542 . 1 1 49 49 PRO HA H 1 4.509 0.026 . 1 . . 619 . A 49 PRO HA . 30504 1 543 . 1 1 49 49 PRO HB2 H 1 2.263 0.005 . 2 . . 616 . A 49 PRO HB2 . 30504 1 544 . 1 1 49 49 PRO HB3 H 1 1.834 0.002 . 2 . . 617 . A 49 PRO HB3 . 30504 1 545 . 1 1 49 49 PRO HG2 H 1 2.033 0.012 . 2 . . 618 . A 49 PRO HG2 . 30504 1 546 . 1 1 49 49 PRO HG3 H 1 2.057 0.024 . 2 . . 620 . A 49 PRO HG3 . 30504 1 547 . 1 1 49 49 PRO HD2 H 1 3.885 0.003 . 2 . . 614 . A 49 PRO HD2 . 30504 1 548 . 1 1 49 49 PRO HD3 H 1 3.800 0.01 . 2 . . 615 . A 49 PRO HD3 . 30504 1 549 . 1 1 49 49 PRO C C 13 177.026 0.008 . 1 . . 234 . A 49 PRO C . 30504 1 550 . 1 1 49 49 PRO CA C 13 62.852 0.161 . 1 . . 235 . A 49 PRO CA . 30504 1 551 . 1 1 49 49 PRO CB C 13 32.167 0.034 . 1 . . 236 . A 49 PRO CB . 30504 1 552 . 1 1 49 49 PRO CG C 13 27.250 0.035 . 1 . . 238 . A 49 PRO CG . 30504 1 553 . 1 1 49 49 PRO CD C 13 50.605 0.017 . 1 . . 237 . A 49 PRO CD . 30504 1 554 . 1 1 50 50 ILE H H 1 7.991 0.013 . 1 . . 36 . A 50 ILE H . 30504 1 555 . 1 1 50 50 ILE HA H 1 4.339 0.003 . 1 . . 764 . A 50 ILE HA . 30504 1 556 . 1 1 50 50 ILE HB H 1 1.705 0.003 . 1 . . 765 . A 50 ILE HB . 30504 1 557 . 1 1 50 50 ILE HG12 H 1 1.060 0.002 . 2 . . 766 . A 50 ILE HG12 . 30504 1 558 . 1 1 50 50 ILE HG13 H 1 1.399 0.004 . 2 . . 767 . A 50 ILE HG13 . 30504 1 559 . 1 1 50 50 ILE HG21 H 1 0.853 0.01 . 1 . . 770 . A 50 ILE HG21 . 30504 1 560 . 1 1 50 50 ILE HG22 H 1 0.853 0.01 . 1 . . 770 . A 50 ILE HG22 . 30504 1 561 . 1 1 50 50 ILE HG23 H 1 0.853 0.01 . 1 . . 770 . A 50 ILE HG23 . 30504 1 562 . 1 1 50 50 ILE HD11 H 1 0.716 0.003 . 1 . . 768 . A 50 ILE HD11 . 30504 1 563 . 1 1 50 50 ILE HD12 H 1 0.716 0.003 . 1 . . 768 . A 50 ILE HD12 . 30504 1 564 . 1 1 50 50 ILE HD13 H 1 0.716 0.003 . 1 . . 768 . A 50 ILE HD13 . 30504 1 565 . 1 1 50 50 ILE C C 13 176.168 0.01 . 1 . . 229 . A 50 ILE C . 30504 1 566 . 1 1 50 50 ILE CA C 13 60.905 0.039 . 1 . . 231 . A 50 ILE CA . 30504 1 567 . 1 1 50 50 ILE CB C 13 38.459 0.056 . 1 . . 230 . A 50 ILE CB . 30504 1 568 . 1 1 50 50 ILE CG1 C 13 27.426 0.027 . 1 . . 233 . A 50 ILE CG1 . 30504 1 569 . 1 1 50 50 ILE CG2 C 13 17.693 0.018 . 1 . . 769 . A 50 ILE CG2 . 30504 1 570 . 1 1 50 50 ILE CD1 C 13 13.393 0.03 . 1 . . 232 . A 50 ILE CD1 . 30504 1 571 . 1 1 50 50 ILE N N 15 121.217 0.012 . 1 . . 37 . A 50 ILE N . 30504 1 572 . 1 1 51 51 THR H H 1 8.425 0.002 . 1 . . 70 . A 51 THR H . 30504 1 573 . 1 1 51 51 THR HA H 1 4.412 0.009 . 1 . . 474 . A 51 THR HA . 30504 1 574 . 1 1 51 51 THR HB H 1 4.317 0.018 . 1 . . 473 . A 51 THR HB . 30504 1 575 . 1 1 51 51 THR HG21 H 1 1.192 0.009 . 1 . . 475 . A 51 THR HG21 . 30504 1 576 . 1 1 51 51 THR HG22 H 1 1.192 0.009 . 1 . . 475 . A 51 THR HG22 . 30504 1 577 . 1 1 51 51 THR HG23 H 1 1.192 0.009 . 1 . . 475 . A 51 THR HG23 . 30504 1 578 . 1 1 51 51 THR C C 13 174.675 0.003 . 1 . . 226 . A 51 THR C . 30504 1 579 . 1 1 51 51 THR CA C 13 62.093 0.06 . 1 . . 227 . A 51 THR CA . 30504 1 580 . 1 1 51 51 THR CB C 13 69.578 0.036 . 1 . . 472 . A 51 THR CB . 30504 1 581 . 1 1 51 51 THR CG2 C 13 21.656 0.017 . 1 . . 228 . A 51 THR CG2 . 30504 1 582 . 1 1 51 51 THR N N 15 118.019 0.019 . 1 . . 71 . A 51 THR N . 30504 1 583 . 1 1 52 52 VAL H H 1 7.804 0.005 . 1 . . 84 . A 52 VAL H . 30504 1 584 . 1 1 52 52 VAL HA H 1 4.093 0.003 . 1 . . 588 . A 52 VAL HA . 30504 1 585 . 1 1 52 52 VAL HB H 1 2.050 0.003 . 1 . . 589 . A 52 VAL HB . 30504 1 586 . 1 1 52 52 VAL HG11 H 1 0.893 0.008 . 2 . . 590 . A 52 VAL HG11 . 30504 1 587 . 1 1 52 52 VAL HG12 H 1 0.893 0.008 . 2 . . 590 . A 52 VAL HG12 . 30504 1 588 . 1 1 52 52 VAL HG13 H 1 0.893 0.008 . 2 . . 590 . A 52 VAL HG13 . 30504 1 589 . 1 1 52 52 VAL HG21 H 1 0.891 0.002 . 2 . . 591 . A 52 VAL HG21 . 30504 1 590 . 1 1 52 52 VAL HG22 H 1 0.891 0.002 . 2 . . 591 . A 52 VAL HG22 . 30504 1 591 . 1 1 52 52 VAL HG23 H 1 0.891 0.002 . 2 . . 591 . A 52 VAL HG23 . 30504 1 592 . 1 1 52 52 VAL C C 13 175.431 0.001 . 1 . . 221 . A 52 VAL C . 30504 1 593 . 1 1 52 52 VAL CA C 13 62.212 0.048 . 1 . . 222 . A 52 VAL CA . 30504 1 594 . 1 1 52 52 VAL CB C 13 32.738 0.054 . 1 . . 223 . A 52 VAL CB . 30504 1 595 . 1 1 52 52 VAL CG1 C 13 20.361 0.078 . 2 . . 225 . A 52 VAL CG1 . 30504 1 596 . 1 1 52 52 VAL CG2 C 13 21.082 0.089 . 2 . . 224 . A 52 VAL CG2 . 30504 1 597 . 1 1 52 52 VAL N N 15 120.828 0.013 . 1 . . 85 . A 52 VAL N . 30504 1 598 . 1 1 53 53 ALA H H 1 8.268 0.003 . 1 . . 20 . A 53 ALA H . 30504 1 599 . 1 1 53 53 ALA HA H 1 4.176 0.024 . 1 . . 482 . A 53 ALA HA . 30504 1 600 . 1 1 53 53 ALA HB1 H 1 1.269 0.002 . 1 . . 483 . A 53 ALA HB1 . 30504 1 601 . 1 1 53 53 ALA HB2 H 1 1.269 0.002 . 1 . . 483 . A 53 ALA HB2 . 30504 1 602 . 1 1 53 53 ALA HB3 H 1 1.269 0.002 . 1 . . 483 . A 53 ALA HB3 . 30504 1 603 . 1 1 53 53 ALA C C 13 177.939 0.005 . 1 . . 220 . A 53 ALA C . 30504 1 604 . 1 1 53 53 ALA CA C 13 52.448 0.044 . 1 . . 218 . A 53 ALA CA . 30504 1 605 . 1 1 53 53 ALA CB C 13 18.901 0.067 . 1 . . 219 . A 53 ALA CB . 30504 1 606 . 1 1 53 53 ALA N N 15 126.532 0.013 . 1 . . 21 . A 53 ALA N . 30504 1 607 . 1 1 54 54 GLY H H 1 8.116 0.004 . 1 . . 66 . A 54 GLY H . 30504 1 608 . 1 1 54 54 GLY HA2 H 1 3.875 0.017 . 1 . . 504 . A 54 GLY HA2 . 30504 1 609 . 1 1 54 54 GLY C C 13 174.013 0.002 . 1 . . 216 . A 54 GLY C . 30504 1 610 . 1 1 54 54 GLY CA C 13 45.626 0.06 . 1 . . 217 . A 54 GLY CA . 30504 1 611 . 1 1 54 54 GLY N N 15 108.054 0.005 . 1 . . 67 . A 54 GLY N . 30504 1 612 . 1 1 55 55 SER H H 1 7.936 0.002 . 1 . . 86 . A 55 SER H . 30504 1 613 . 1 1 55 55 SER HA H 1 4.529 0.002 . 1 . . 551 . A 55 SER HA . 30504 1 614 . 1 1 55 55 SER HB2 H 1 3.917 0.002 . 2 . . 552 . A 55 SER HB2 . 30504 1 615 . 1 1 55 55 SER HB3 H 1 3.833 0.002 . 2 . . 553 . A 55 SER HB3 . 30504 1 616 . 1 1 55 55 SER C C 13 175.134 0.006 . 1 . . 213 . A 55 SER C . 30504 1 617 . 1 1 55 55 SER CA C 13 57.761 0.026 . 1 . . 214 . A 55 SER CA . 30504 1 618 . 1 1 55 55 SER CB C 13 64.101 0.057 . 1 . . 215 . A 55 SER CB . 30504 1 619 . 1 1 55 55 SER N N 15 114.759 0.011 . 1 . . 87 . A 55 SER N . 30504 1 620 . 1 1 56 56 SER H H 1 8.547 0.004 . 1 . . 42 . A 56 SER H . 30504 1 621 . 1 1 56 56 SER HA H 1 4.274 0.016 . 1 . . 554 . A 56 SER HA . 30504 1 622 . 1 1 56 56 SER HB2 H 1 3.913 0.023 . 2 . . 555 . A 56 SER HB2 . 30504 1 623 . 1 1 56 56 SER HB3 H 1 3.821 0.002 . 2 . . 556 . A 56 SER HB3 . 30504 1 624 . 1 1 56 56 SER C C 13 174.606 0.026 . 1 . . 210 . A 56 SER C . 30504 1 625 . 1 1 56 56 SER CA C 13 59.622 0.024 . 1 . . 212 . A 56 SER CA . 30504 1 626 . 1 1 56 56 SER CB C 13 63.236 0.03 . 1 . . 211 . A 56 SER CB . 30504 1 627 . 1 1 56 56 SER N N 15 118.505 0.029 . 1 . . 43 . A 56 SER N . 30504 1 628 . 1 1 57 57 ASP H H 1 8.195 0.002 . 1 . . 22 . A 57 ASP H . 30504 1 629 . 1 1 57 57 ASP HA H 1 4.555 0.002 . 1 . . 523 . A 57 ASP HA . 30504 1 630 . 1 1 57 57 ASP HB2 H 1 2.620 0.008 . 2 . . 524 . A 57 ASP HB2 . 30504 1 631 . 1 1 57 57 ASP HB3 H 1 2.648 0.025 . 2 . . 525 . A 57 ASP HB3 . 30504 1 632 . 1 1 57 57 ASP C C 13 175.947 0.001 . 1 . . 206 . A 57 ASP C . 30504 1 633 . 1 1 57 57 ASP CA C 13 54.371 0.037 . 1 . . 208 . A 57 ASP CA . 30504 1 634 . 1 1 57 57 ASP CB C 13 40.640 0.061 . 1 . . 207 . A 57 ASP CB . 30504 1 635 . 1 1 57 57 ASP N N 15 120.801 0.009 . 1 . . 23 . A 57 ASP N . 30504 1 636 . 1 1 58 58 ALA H H 1 7.725 0.002 . 1 . . 126 . A 58 ALA H . 30504 1 637 . 1 1 58 58 ALA HA H 1 4.221 0.007 . 1 . . 485 . A 58 ALA HA . 30504 1 638 . 1 1 58 58 ALA HB1 H 1 1.408 0.006 . 1 . . 484 . A 58 ALA HB1 . 30504 1 639 . 1 1 58 58 ALA HB2 H 1 1.408 0.006 . 1 . . 484 . A 58 ALA HB2 . 30504 1 640 . 1 1 58 58 ALA HB3 H 1 1.408 0.006 . 1 . . 484 . A 58 ALA HB3 . 30504 1 641 . 1 1 58 58 ALA C C 13 177.011 0.005 . 1 . . 203 . A 58 ALA C . 30504 1 642 . 1 1 58 58 ALA CA C 13 53.078 0.034 . 1 . . 205 . A 58 ALA CA . 30504 1 643 . 1 1 58 58 ALA CB C 13 19.763 0.059 . 1 . . 204 . A 58 ALA CB . 30504 1 644 . 1 1 58 58 ALA N N 15 121.527 0.008 . 1 . . 127 . A 58 ALA N . 30504 1 645 . 1 1 59 59 CYS H H 1 8.135 0.003 . 1 . . 130 . A 59 CYS H . 30504 1 646 . 1 1 59 59 CYS HA H 1 5.038 0.002 . 1 . . 664 . A 59 CYS HA . 30504 1 647 . 1 1 59 59 CYS HB2 H 1 2.882 0.004 . 2 . . 665 . A 59 CYS HB2 . 30504 1 648 . 1 1 59 59 CYS HB3 H 1 2.874 0.005 . 2 . . 666 . A 59 CYS HB3 . 30504 1 649 . 1 1 59 59 CYS C C 13 173.768 0.004 . 1 . . 202 . A 59 CYS C . 30504 1 650 . 1 1 59 59 CYS CA C 13 54.074 0.048 . 1 . . 201 . A 59 CYS CA . 30504 1 651 . 1 1 59 59 CYS CB C 13 37.668 0.03 . 1 . . 200 . A 59 CYS CB . 30504 1 652 . 1 1 59 59 CYS N N 15 114.986 0.008 . 1 . . 131 . A 59 CYS N . 30504 1 653 . 1 1 60 60 SER H H 1 9.166 0.01 . 1 . . 1 . A 60 SER H . 30504 1 654 . 1 1 60 60 SER HA H 1 4.607 0.002 . 1 . . 548 . A 60 SER HA . 30504 1 655 . 1 1 60 60 SER HB2 H 1 4.048 0.004 . 2 . . 549 . A 60 SER HB2 . 30504 1 656 . 1 1 60 60 SER HB3 H 1 3.925 0.004 . 2 . . 550 . A 60 SER HB3 . 30504 1 657 . 1 1 60 60 SER C C 13 172.922 0.006 . 1 . . 148 . A 60 SER C . 30504 1 658 . 1 1 60 60 SER CA C 13 58.534 0.043 . 1 . . 147 . A 60 SER CA . 30504 1 659 . 1 1 60 60 SER CB C 13 63.219 0.014 . 1 . . 149 . A 60 SER CB . 30504 1 660 . 1 1 60 60 SER N N 15 125.228 0.027 . 1 . . 2 . A 60 SER N . 30504 1 661 . 1 1 61 61 ALA H H 1 7.188 0.003 . 1 . . 135 . A 61 ALA H . 30504 1 662 . 1 1 61 61 ALA HA H 1 4.736 0.039 . 1 . . 487 . A 61 ALA HA . 30504 1 663 . 1 1 61 61 ALA HB1 H 1 1.343 0.003 . 1 . . 486 . A 61 ALA HB1 . 30504 1 664 . 1 1 61 61 ALA HB2 H 1 1.343 0.003 . 1 . . 486 . A 61 ALA HB2 . 30504 1 665 . 1 1 61 61 ALA HB3 H 1 1.343 0.003 . 1 . . 486 . A 61 ALA HB3 . 30504 1 666 . 1 1 61 61 ALA C C 13 175.267 0.007 . 1 . . 146 . A 61 ALA C . 30504 1 667 . 1 1 61 61 ALA CA C 13 51.169 0.041 . 1 . . 143 . A 61 ALA CA . 30504 1 668 . 1 1 61 61 ALA CB C 13 18.750 0.059 . 1 . . 144 . A 61 ALA CB . 30504 1 669 . 1 1 61 61 ALA N N 15 127.935 0.016 . 1 . . 136 . A 61 ALA N . 30504 1 670 . 1 1 62 62 THR H H 1 8.022 0.001 . 1 . . 137 . A 62 THR H . 30504 1 671 . 1 1 62 62 THR HA H 1 4.479 0.003 . 1 . . 477 . A 62 THR HA . 30504 1 672 . 1 1 62 62 THR HB H 1 3.970 0.003 . 1 . . 478 . A 62 THR HB . 30504 1 673 . 1 1 62 62 THR HG21 H 1 1.093 0.003 . 1 . . 476 . A 62 THR HG21 . 30504 1 674 . 1 1 62 62 THR HG22 H 1 1.093 0.003 . 1 . . 476 . A 62 THR HG22 . 30504 1 675 . 1 1 62 62 THR HG23 H 1 1.093 0.003 . 1 . . 476 . A 62 THR HG23 . 30504 1 676 . 1 1 62 62 THR C C 13 172.466 0.009 . 1 . . 145 . A 62 THR C . 30504 1 677 . 1 1 62 62 THR CA C 13 62.790 0.031 . 1 . . 142 . A 62 THR CA . 30504 1 678 . 1 1 62 62 THR CB C 13 69.801 0.038 . 1 . . 141 . A 62 THR CB . 30504 1 679 . 1 1 62 62 THR CG2 C 13 21.492 0.016 . 1 . . 406 . A 62 THR CG2 . 30504 1 680 . 1 1 62 62 THR N N 15 119.959 0.012 . 1 . . 138 . A 62 THR N . 30504 1 681 . 1 1 63 63 ALA H H 1 8.748 0.002 . 1 . . 405 . A 63 ALA H . 30504 1 682 . 1 1 63 63 ALA HA H 1 5.297 0.003 . 1 . . 489 . A 63 ALA HA . 30504 1 683 . 1 1 63 63 ALA HB1 H 1 1.210 0.002 . 1 . . 488 . A 63 ALA HB1 . 30504 1 684 . 1 1 63 63 ALA HB2 H 1 1.210 0.002 . 1 . . 488 . A 63 ALA HB2 . 30504 1 685 . 1 1 63 63 ALA HB3 H 1 1.210 0.002 . 1 . . 488 . A 63 ALA HB3 . 30504 1 686 . 1 1 63 63 ALA C C 13 177.177 0.003 . 1 . . 401 . A 63 ALA C . 30504 1 687 . 1 1 63 63 ALA CA C 13 51.255 0.034 . 1 . . 402 . A 63 ALA CA . 30504 1 688 . 1 1 63 63 ALA CB C 13 19.114 0.055 . 1 . . 403 . A 63 ALA CB . 30504 1 689 . 1 1 63 63 ALA N N 15 132.963 0.009 . 1 . . 404 . A 63 ALA N . 30504 1 690 . 1 1 64 64 VAL H H 1 9.093 0.021 . 1 . . 108 . A 64 VAL H . 30504 1 691 . 1 1 64 64 VAL HA H 1 5.002 0.002 . 1 . . 593 . A 64 VAL HA . 30504 1 692 . 1 1 64 64 VAL HB H 1 1.747 0.002 . 1 . . 592 . A 64 VAL HB . 30504 1 693 . 1 1 64 64 VAL HG11 H 1 0.619 0.01 . 2 . . 594 . A 64 VAL HG11 . 30504 1 694 . 1 1 64 64 VAL HG12 H 1 0.619 0.01 . 2 . . 594 . A 64 VAL HG12 . 30504 1 695 . 1 1 64 64 VAL HG13 H 1 0.619 0.01 . 2 . . 594 . A 64 VAL HG13 . 30504 1 696 . 1 1 64 64 VAL HG21 H 1 0.753 0.006 . 2 . . 595 . A 64 VAL HG21 . 30504 1 697 . 1 1 64 64 VAL HG22 H 1 0.753 0.006 . 2 . . 595 . A 64 VAL HG22 . 30504 1 698 . 1 1 64 64 VAL HG23 H 1 0.753 0.006 . 2 . . 595 . A 64 VAL HG23 . 30504 1 699 . 1 1 64 64 VAL C C 13 173.341 0.002 . 1 . . 150 . A 64 VAL C . 30504 1 700 . 1 1 64 64 VAL CA C 13 58.486 0.051 . 1 . . 151 . A 64 VAL CA . 30504 1 701 . 1 1 64 64 VAL CB C 13 36.745 0.051 . 1 . . 152 . A 64 VAL CB . 30504 1 702 . 1 1 64 64 VAL CG1 C 13 23.205 0.031 . 2 . . 399 . A 64 VAL CG1 . 30504 1 703 . 1 1 64 64 VAL CG2 C 13 20.549 0.068 . 2 . . 400 . A 64 VAL CG2 . 30504 1 704 . 1 1 64 64 VAL N N 15 115.514 0.014 . 1 . . 109 . A 64 VAL N . 30504 1 705 . 1 1 65 65 CYS H H 1 9.108 0.004 . 1 . . 82 . A 65 CYS H . 30504 1 706 . 1 1 65 65 CYS HA H 1 5.150 0.002 . 1 . . 661 . A 65 CYS HA . 30504 1 707 . 1 1 65 65 CYS HB2 H 1 2.971 0.005 . 2 . . 662 . A 65 CYS HB2 . 30504 1 708 . 1 1 65 65 CYS HB3 H 1 2.750 0.006 . 2 . . 663 . A 65 CYS HB3 . 30504 1 709 . 1 1 65 65 CYS C C 13 175.793 0.003 . 1 . . 153 . A 65 CYS C . 30504 1 710 . 1 1 65 65 CYS CA C 13 53.921 0.041 . 1 . . 155 . A 65 CYS CA . 30504 1 711 . 1 1 65 65 CYS CB C 13 39.623 0.039 . 1 . . 154 . A 65 CYS CB . 30504 1 712 . 1 1 65 65 CYS N N 15 119.614 0.006 . 1 . . 83 . A 65 CYS N . 30504 1 713 . 1 1 66 66 CYS H H 1 9.416 0.002 . 1 . . 80 . A 66 CYS H . 30504 1 714 . 1 1 66 66 CYS HA H 1 5.519 0.002 . 1 . . 658 . A 66 CYS HA . 30504 1 715 . 1 1 66 66 CYS HB2 H 1 3.055 0.003 . 2 . . 659 . A 66 CYS HB2 . 30504 1 716 . 1 1 66 66 CYS HB3 H 1 2.894 0.003 . 2 . . 660 . A 66 CYS HB3 . 30504 1 717 . 1 1 66 66 CYS C C 13 173.989 0.014 . 1 . . 158 . A 66 CYS C . 30504 1 718 . 1 1 66 66 CYS CA C 13 54.444 0.038 . 1 . . 157 . A 66 CYS CA . 30504 1 719 . 1 1 66 66 CYS CB C 13 46.842 0.047 . 1 . . 156 . A 66 CYS CB . 30504 1 720 . 1 1 66 66 CYS N N 15 127.686 0.015 . 1 . . 81 . A 66 CYS N . 30504 1 721 . 1 1 67 67 SER H H 1 8.437 0.012 . 1 . . 74 . A 67 SER H . 30504 1 722 . 1 1 67 67 SER HA H 1 4.409 0.003 . 1 . . 545 . A 67 SER HA . 30504 1 723 . 1 1 67 67 SER HB2 H 1 4.039 0.001 . 2 . . 546 . A 67 SER HB2 . 30504 1 724 . 1 1 67 67 SER HB3 H 1 4.011 0.023 . 2 . . 547 . A 67 SER HB3 . 30504 1 725 . 1 1 67 67 SER C C 13 174.260 0.029 . 1 . . 159 . A 67 SER C . 30504 1 726 . 1 1 67 67 SER CA C 13 59.954 0.03 . 1 . . 161 . A 67 SER CA . 30504 1 727 . 1 1 67 67 SER CB C 13 63.909 0.044 . 1 . . 160 . A 67 SER CB . 30504 1 728 . 1 1 67 67 SER N N 15 118.914 0.026 . 1 . . 75 . A 67 SER N . 30504 1 729 . 1 1 68 68 ASP H H 1 8.389 0.001 . 1 . . 55 . A 68 ASP H . 30504 1 730 . 1 1 68 68 ASP HA H 1 4.779 0.004 . 1 . . 519 . A 68 ASP HA . 30504 1 731 . 1 1 68 68 ASP HB2 H 1 2.564 0.01 . 2 . . 520 . A 68 ASP HB2 . 30504 1 732 . 1 1 68 68 ASP HB3 H 1 2.638 0.012 . 2 . . 522 . A 68 ASP HB3 . 30504 1 733 . 1 1 68 68 ASP C C 13 175.577 0.001 . 1 . . 162 . A 68 ASP C . 30504 1 734 . 1 1 68 68 ASP CA C 13 54.355 0.029 . 1 . . 163 . A 68 ASP CA . 30504 1 735 . 1 1 68 68 ASP CB C 13 42.015 0.047 . 1 . . 521 . A 68 ASP CB . 30504 1 736 . 1 1 68 68 ASP N N 15 121.573 0.014 . 1 . . 56 . A 68 ASP N . 30504 1 737 . 1 1 69 69 ASN H H 1 8.504 0.002 . 1 . . 24 . A 69 ASN H . 30504 1 738 . 1 1 69 69 ASN HA H 1 4.809 0.004 . 1 . . 513 . A 69 ASN HA . 30504 1 739 . 1 1 69 69 ASN HB2 H 1 2.740 0.016 . 2 . . 514 . A 69 ASN HB2 . 30504 1 740 . 1 1 69 69 ASN HB3 H 1 2.670 0.015 . 2 . . 515 . A 69 ASN HB3 . 30504 1 741 . 1 1 69 69 ASN HD21 H 1 7.452 0.002 . 1 . . 102 . A 69 ASN HD21 . 30504 1 742 . 1 1 69 69 ASN HD22 H 1 6.819 0.004 . 1 . . 134 . A 69 ASN HD22 . 30504 1 743 . 1 1 69 69 ASN C C 13 174.580 0.003 . 1 . . 164 . A 69 ASN C . 30504 1 744 . 1 1 69 69 ASN CA C 13 53.402 0.049 . 1 . . 166 . A 69 ASN CA . 30504 1 745 . 1 1 69 69 ASN CB C 13 39.938 0.056 . 1 . . 165 . A 69 ASN CB . 30504 1 746 . 1 1 69 69 ASN N N 15 119.104 0.023 . 1 . . 25 . A 69 ASN N . 30504 1 747 . 1 1 69 69 ASN ND2 N 15 112.575 0.003 . 1 . . 103 . A 69 ASN ND2 . 30504 1 748 . 1 1 70 70 ASN H H 1 8.536 0.003 . 1 . . 168 . A 70 ASN H . 30504 1 749 . 1 1 70 70 ASN HA H 1 4.634 0.023 . 1 . . 516 . A 70 ASN HA . 30504 1 750 . 1 1 70 70 ASN HB2 H 1 2.738 0.003 . 2 . . 517 . A 70 ASN HB2 . 30504 1 751 . 1 1 70 70 ASN HB3 H 1 2.934 0.005 . 2 . . 518 . A 70 ASN HB3 . 30504 1 752 . 1 1 70 70 ASN HD21 H 1 7.574 0.005 . 1 . . 458 . A 70 ASN HD21 . 30504 1 753 . 1 1 70 70 ASN HD22 H 1 6.853 0.0 . 1 . . 459 . A 70 ASN HD22 . 30504 1 754 . 1 1 70 70 ASN C C 13 175.333 0.007 . 1 . . 170 . A 70 ASN C . 30504 1 755 . 1 1 70 70 ASN CA C 13 53.595 0.073 . 1 . . 173 . A 70 ASN CA . 30504 1 756 . 1 1 70 70 ASN CB C 13 39.090 0.066 . 1 . . 169 . A 70 ASN CB . 30504 1 757 . 1 1 70 70 ASN N N 15 118.986 0.014 . 1 . . 167 . A 70 ASN N . 30504 1 758 . 1 1 70 70 ASN ND2 N 15 112.168 0.011 . 1 . . 460 . A 70 ASN ND2 . 30504 1 759 . 1 1 71 71 VAL H H 1 8.430 0.007 . 1 . . 57 . A 71 VAL H . 30504 1 760 . 1 1 71 71 VAL HA H 1 4.091 0.014 . 1 . . 598 . A 71 VAL HA . 30504 1 761 . 1 1 71 71 VAL HB H 1 2.082 0.004 . 1 . . 597 . A 71 VAL HB . 30504 1 762 . 1 1 71 71 VAL HG11 H 1 0.893 0.026 . 1 . . 596 . A 71 VAL HG11 . 30504 1 763 . 1 1 71 71 VAL HG12 H 1 0.893 0.026 . 1 . . 596 . A 71 VAL HG12 . 30504 1 764 . 1 1 71 71 VAL HG13 H 1 0.893 0.026 . 1 . . 596 . A 71 VAL HG13 . 30504 1 765 . 1 1 71 71 VAL C C 13 176.556 0.001 . 1 . . 171 . A 71 VAL C . 30504 1 766 . 1 1 71 71 VAL CA C 13 63.446 0.017 . 1 . . 172 . A 71 VAL CA . 30504 1 767 . 1 1 71 71 VAL CB C 13 32.106 0.063 . 1 . . 174 . A 71 VAL CB . 30504 1 768 . 1 1 71 71 VAL CG1 C 13 21.074 0.084 . 1 . . 398 . A 71 VAL CG1 . 30504 1 769 . 1 1 71 71 VAL N N 15 120.807 0.016 . 1 . . 58 . A 71 VAL N . 30504 1 770 . 1 1 72 72 SER H H 1 8.489 0.004 . 1 . . 38 . A 72 SER H . 30504 1 771 . 1 1 72 72 SER HA H 1 4.440 0.001 . 1 . . 543 . A 72 SER HA . 30504 1 772 . 1 1 72 72 SER HB2 H 1 3.927 0.003 . 1 . . 544 . A 72 SER HB2 . 30504 1 773 . 1 1 72 72 SER C C 13 174.538 0.008 . 1 . . 175 . A 72 SER C . 30504 1 774 . 1 1 72 72 SER CA C 13 58.258 0.044 . 1 . . 176 . A 72 SER CA . 30504 1 775 . 1 1 72 72 SER CB C 13 63.827 0.069 . 1 . . 177 . A 72 SER CB . 30504 1 776 . 1 1 72 72 SER N N 15 118.429 0.041 . 1 . . 39 . A 72 SER N . 30504 1 777 . 1 1 73 73 GLY H H 1 8.325 0.002 . 1 . . 100 . A 73 GLY H . 30504 1 778 . 1 1 73 73 GLY HA2 H 1 3.890 0.009 . 2 . . 505 . A 73 GLY HA2 . 30504 1 779 . 1 1 73 73 GLY HA3 H 1 4.109 0.004 . 2 . . 506 . A 73 GLY HA3 . 30504 1 780 . 1 1 73 73 GLY C C 13 174.453 0.011 . 1 . . 179 . A 73 GLY C . 30504 1 781 . 1 1 73 73 GLY CA C 13 45.803 0.057 . 1 . . 178 . A 73 GLY CA . 30504 1 782 . 1 1 73 73 GLY N N 15 110.945 0.009 . 1 . . 101 . A 73 GLY N . 30504 1 783 . 1 1 74 74 VAL H H 1 8.028 0.002 . 1 . . 16 . A 74 VAL H . 30504 1 784 . 1 1 74 74 VAL HA H 1 4.455 0.027 . 1 . . 601 . A 74 VAL HA . 30504 1 785 . 1 1 74 74 VAL HB H 1 2.266 0.011 . 1 . . 600 . A 74 VAL HB . 30504 1 786 . 1 1 74 74 VAL HG11 H 1 0.994 0.007 . 2 . . 599 . A 74 VAL HG11 . 30504 1 787 . 1 1 74 74 VAL HG12 H 1 0.994 0.007 . 2 . . 599 . A 74 VAL HG12 . 30504 1 788 . 1 1 74 74 VAL HG13 H 1 0.994 0.007 . 2 . . 599 . A 74 VAL HG13 . 30504 1 789 . 1 1 74 74 VAL HG21 H 1 1.010 0.029 . 2 . . 602 . A 74 VAL HG21 . 30504 1 790 . 1 1 74 74 VAL HG22 H 1 1.010 0.029 . 2 . . 602 . A 74 VAL HG22 . 30504 1 791 . 1 1 74 74 VAL HG23 H 1 1.010 0.029 . 2 . . 602 . A 74 VAL HG23 . 30504 1 792 . 1 1 74 74 VAL C C 13 175.344 0.003 . 1 . . 181 . A 74 VAL C . 30504 1 793 . 1 1 74 74 VAL CA C 13 62.870 0.039 . 1 . . 182 . A 74 VAL CA . 30504 1 794 . 1 1 74 74 VAL CB C 13 33.421 0.06 . 1 . . 180 . A 74 VAL CB . 30504 1 795 . 1 1 74 74 VAL CG1 C 13 19.876 0.019 . 2 . . 397 . A 74 VAL CG1 . 30504 1 796 . 1 1 74 74 VAL CG2 C 13 21.505 0.072 . 2 . . 396 . A 74 VAL CG2 . 30504 1 797 . 1 1 74 74 VAL N N 15 116.353 0.009 . 1 . . 17 . A 74 VAL N . 30504 1 798 . 1 1 75 75 ILE H H 1 7.547 0.003 . 1 . . 26 . A 75 ILE H . 30504 1 799 . 1 1 75 75 ILE HA H 1 4.986 0.003 . 1 . . 757 . A 75 ILE HA . 30504 1 800 . 1 1 75 75 ILE HB H 1 1.807 0.002 . 1 . . 758 . A 75 ILE HB . 30504 1 801 . 1 1 75 75 ILE HG12 H 1 1.183 0.002 . 2 . . 759 . A 75 ILE HG12 . 30504 1 802 . 1 1 75 75 ILE HG13 H 1 1.491 0.015 . 2 . . 761 . A 75 ILE HG13 . 30504 1 803 . 1 1 75 75 ILE HG21 H 1 0.848 0.007 . 1 . . 763 . A 75 ILE HG21 . 30504 1 804 . 1 1 75 75 ILE HG22 H 1 0.848 0.007 . 1 . . 763 . A 75 ILE HG22 . 30504 1 805 . 1 1 75 75 ILE HG23 H 1 0.848 0.007 . 1 . . 763 . A 75 ILE HG23 . 30504 1 806 . 1 1 75 75 ILE HD11 H 1 0.827 0.023 . 1 . . 762 . A 75 ILE HD11 . 30504 1 807 . 1 1 75 75 ILE HD12 H 1 0.827 0.023 . 1 . . 762 . A 75 ILE HD12 . 30504 1 808 . 1 1 75 75 ILE HD13 H 1 0.827 0.023 . 1 . . 762 . A 75 ILE HD13 . 30504 1 809 . 1 1 75 75 ILE C C 13 173.873 0.004 . 1 . . 183 . A 75 ILE C . 30504 1 810 . 1 1 75 75 ILE CA C 13 59.162 0.044 . 1 . . 185 . A 75 ILE CA . 30504 1 811 . 1 1 75 75 ILE CB C 13 40.540 0.04 . 1 . . 184 . A 75 ILE CB . 30504 1 812 . 1 1 75 75 ILE CG1 C 13 27.210 0.023 . 1 . . 760 . A 75 ILE CG1 . 30504 1 813 . 1 1 75 75 ILE CG2 C 13 17.757 0.072 . 1 . . 394 . A 75 ILE CG2 . 30504 1 814 . 1 1 75 75 ILE CD1 C 13 13.986 0.035 . 1 . . 395 . A 75 ILE CD1 . 30504 1 815 . 1 1 75 75 ILE N N 15 118.768 0.013 . 1 . . 27 . A 75 ILE N . 30504 1 816 . 1 1 76 76 ALA H H 1 8.758 0.003 . 1 . . 132 . A 76 ALA H . 30504 1 817 . 1 1 76 76 ALA HA H 1 4.861 0.003 . 1 . . 491 . A 76 ALA HA . 30504 1 818 . 1 1 76 76 ALA HB1 H 1 1.346 0.006 . 1 . . 490 . A 76 ALA HB1 . 30504 1 819 . 1 1 76 76 ALA HB2 H 1 1.346 0.006 . 1 . . 490 . A 76 ALA HB2 . 30504 1 820 . 1 1 76 76 ALA HB3 H 1 1.346 0.006 . 1 . . 490 . A 76 ALA HB3 . 30504 1 821 . 1 1 76 76 ALA C C 13 176.302 0.001 . 1 . . 186 . A 76 ALA C . 30504 1 822 . 1 1 76 76 ALA CA C 13 50.585 0.054 . 1 . . 187 . A 76 ALA CA . 30504 1 823 . 1 1 76 76 ALA CB C 13 22.087 0.033 . 1 . . 188 . A 76 ALA CB . 30504 1 824 . 1 1 76 76 ALA N N 15 128.465 0.009 . 1 . . 133 . A 76 ALA N . 30504 1 825 . 1 1 77 77 ILE H H 1 8.754 0.003 . 1 . . 6 . A 77 ILE H . 30504 1 826 . 1 1 77 77 ILE HA H 1 4.448 0.002 . 1 . . 751 . A 77 ILE HA . 30504 1 827 . 1 1 77 77 ILE HB H 1 1.717 0.004 . 1 . . 752 . A 77 ILE HB . 30504 1 828 . 1 1 77 77 ILE HG12 H 1 1.464 0.004 . 2 . . 753 . A 77 ILE HG12 . 30504 1 829 . 1 1 77 77 ILE HG13 H 1 0.986 0.004 . 2 . . 754 . A 77 ILE HG13 . 30504 1 830 . 1 1 77 77 ILE HG21 H 1 0.851 0.015 . 1 . . 755 . A 77 ILE HG21 . 30504 1 831 . 1 1 77 77 ILE HG22 H 1 0.851 0.015 . 1 . . 755 . A 77 ILE HG22 . 30504 1 832 . 1 1 77 77 ILE HG23 H 1 0.851 0.015 . 1 . . 755 . A 77 ILE HG23 . 30504 1 833 . 1 1 77 77 ILE HD11 H 1 0.781 0.009 . 1 . . 756 . A 77 ILE HD11 . 30504 1 834 . 1 1 77 77 ILE HD12 H 1 0.781 0.009 . 1 . . 756 . A 77 ILE HD12 . 30504 1 835 . 1 1 77 77 ILE HD13 H 1 0.781 0.009 . 1 . . 756 . A 77 ILE HD13 . 30504 1 836 . 1 1 77 77 ILE C C 13 175.671 0.005 . 1 . . 191 . A 77 ILE C . 30504 1 837 . 1 1 77 77 ILE CA C 13 60.678 0.053 . 1 . . 190 . A 77 ILE CA . 30504 1 838 . 1 1 77 77 ILE CB C 13 40.881 0.038 . 1 . . 189 . A 77 ILE CB . 30504 1 839 . 1 1 77 77 ILE CG1 C 13 27.537 0.052 . 1 . . 391 . A 77 ILE CG1 . 30504 1 840 . 1 1 77 77 ILE CG2 C 13 18.188 0.049 . 1 . . 392 . A 77 ILE CG2 . 30504 1 841 . 1 1 77 77 ILE CD1 C 13 13.416 0.016 . 1 . . 393 . A 77 ILE CD1 . 30504 1 842 . 1 1 77 77 ILE N N 15 120.533 0.012 . 1 . . 7 . A 77 ILE N . 30504 1 843 . 1 1 78 78 GLY H H 1 7.802 0.003 . 1 . . 18 . A 78 GLY H . 30504 1 844 . 1 1 78 78 GLY HA2 H 1 4.213 0.015 . 2 . . 507 . A 78 GLY HA2 . 30504 1 845 . 1 1 78 78 GLY HA3 H 1 3.758 0.007 . 2 . . 508 . A 78 GLY HA3 . 30504 1 846 . 1 1 78 78 GLY C C 13 175.027 0.002 . 1 . . 192 . A 78 GLY C . 30504 1 847 . 1 1 78 78 GLY CA C 13 47.103 0.031 . 1 . . 196 . A 78 GLY CA . 30504 1 848 . 1 1 78 78 GLY N N 15 114.254 0.012 . 1 . . 19 . A 78 GLY N . 30504 1 849 . 1 1 79 79 CYS H H 1 8.029 0.002 . 1 . . 64 . A 79 CYS H . 30504 1 850 . 1 1 79 79 CYS HA H 1 5.164 0.002 . 1 . . 657 . A 79 CYS HA . 30504 1 851 . 1 1 79 79 CYS HB2 H 1 2.409 0.013 . 2 . . 656 . A 79 CYS HB2 . 30504 1 852 . 1 1 79 79 CYS HB3 H 1 2.422 0.008 . 2 . . 821 . A 79 CYS HB3 . 30504 1 853 . 1 1 79 79 CYS C C 13 173.289 0.003 . 1 . . 193 . A 79 CYS C . 30504 1 854 . 1 1 79 79 CYS CA C 13 55.825 0.029 . 1 . . 194 . A 79 CYS CA . 30504 1 855 . 1 1 79 79 CYS CB C 13 45.371 0.033 . 1 . . 195 . A 79 CYS CB . 30504 1 856 . 1 1 79 79 CYS N N 15 118.735 0.012 . 1 . . 65 . A 79 CYS N . 30504 1 857 . 1 1 80 80 LEU H H 1 8.536 0.003 . 1 . . 61 . A 80 LEU H . 30504 1 858 . 1 1 80 80 LEU HA H 1 4.959 0.002 . 1 . . 688 . A 80 LEU HA . 30504 1 859 . 1 1 80 80 LEU HB2 H 1 1.579 0.019 . 2 . . 689 . A 80 LEU HB2 . 30504 1 860 . 1 1 80 80 LEU HB3 H 1 1.593 0.009 . 2 . . 690 . A 80 LEU HB3 . 30504 1 861 . 1 1 80 80 LEU HG H 1 1.605 0.006 . 1 . . 691 . A 80 LEU HG . 30504 1 862 . 1 1 80 80 LEU HD11 H 1 0.969 0.014 . 2 . . 694 . A 80 LEU HD11 . 30504 1 863 . 1 1 80 80 LEU HD12 H 1 0.969 0.014 . 2 . . 694 . A 80 LEU HD12 . 30504 1 864 . 1 1 80 80 LEU HD13 H 1 0.969 0.014 . 2 . . 694 . A 80 LEU HD13 . 30504 1 865 . 1 1 80 80 LEU HD21 H 1 0.943 0.015 . 2 . . 696 . A 80 LEU HD21 . 30504 1 866 . 1 1 80 80 LEU HD22 H 1 0.943 0.015 . 2 . . 696 . A 80 LEU HD22 . 30504 1 867 . 1 1 80 80 LEU HD23 H 1 0.943 0.015 . 2 . . 696 . A 80 LEU HD23 . 30504 1 868 . 1 1 80 80 LEU C C 13 174.221 . . 1 . . 199 . A 80 LEU C . 30504 1 869 . 1 1 80 80 LEU CA C 13 51.889 0.058 . 1 . . 198 . A 80 LEU CA . 30504 1 870 . 1 1 80 80 LEU CB C 13 44.882 0.027 . 1 . . 197 . A 80 LEU CB . 30504 1 871 . 1 1 80 80 LEU CG C 13 26.885 0.02 . 1 . . 692 . A 80 LEU CG . 30504 1 872 . 1 1 80 80 LEU CD1 C 13 23.547 0.004 . 2 . . 693 . A 80 LEU CD1 . 30504 1 873 . 1 1 80 80 LEU CD2 C 13 25.291 0.005 . 2 . . 695 . A 80 LEU CD2 . 30504 1 874 . 1 1 80 80 LEU N N 15 122.134 0.011 . 1 . . 62 . A 80 LEU N . 30504 1 875 . 1 1 81 81 PRO HA H 1 4.699 0.003 . 1 . . 607 . A 81 PRO HA . 30504 1 876 . 1 1 81 81 PRO HB2 H 1 2.288 0.009 . 2 . . 610 . A 81 PRO HB2 . 30504 1 877 . 1 1 81 81 PRO HB3 H 1 1.900 0.003 . 2 . . 612 . A 81 PRO HB3 . 30504 1 878 . 1 1 81 81 PRO HG2 H 1 2.111 0.005 . 2 . . 609 . A 81 PRO HG2 . 30504 1 879 . 1 1 81 81 PRO HG3 H 1 1.809 0.01 . 2 . . 611 . A 81 PRO HG3 . 30504 1 880 . 1 1 81 81 PRO HD2 H 1 3.664 0.009 . 2 . . 608 . A 81 PRO HD2 . 30504 1 881 . 1 1 81 81 PRO HD3 H 1 3.627 0.011 . 2 . . 613 . A 81 PRO HD3 . 30504 1 882 . 1 1 81 81 PRO C C 13 176.176 0.002 . 1 . . 382 . A 81 PRO C . 30504 1 883 . 1 1 81 81 PRO CA C 13 63.260 0.059 . 1 . . 383 . A 81 PRO CA . 30504 1 884 . 1 1 81 81 PRO CB C 13 32.225 0.054 . 1 . . 384 . A 81 PRO CB . 30504 1 885 . 1 1 81 81 PRO CG C 13 27.597 0.043 . 1 . . 385 . A 81 PRO CG . 30504 1 886 . 1 1 81 81 PRO CD C 13 50.778 0.03 . 1 . . 386 . A 81 PRO CD . 30504 1 887 . 1 1 82 82 VAL H H 1 7.823 0.005 . 1 . . 47 . A 82 VAL H . 30504 1 888 . 1 1 82 82 VAL HA H 1 4.440 0.005 . 1 . . 606 . A 82 VAL HA . 30504 1 889 . 1 1 82 82 VAL HB H 1 1.929 0.002 . 1 . . 605 . A 82 VAL HB . 30504 1 890 . 1 1 82 82 VAL HG11 H 1 0.690 0.006 . 2 . . 603 . A 82 VAL HG11 . 30504 1 891 . 1 1 82 82 VAL HG12 H 1 0.690 0.006 . 2 . . 603 . A 82 VAL HG12 . 30504 1 892 . 1 1 82 82 VAL HG13 H 1 0.690 0.006 . 2 . . 603 . A 82 VAL HG13 . 30504 1 893 . 1 1 82 82 VAL HG21 H 1 0.779 0.006 . 2 . . 604 . A 82 VAL HG21 . 30504 1 894 . 1 1 82 82 VAL HG22 H 1 0.779 0.006 . 2 . . 604 . A 82 VAL HG22 . 30504 1 895 . 1 1 82 82 VAL HG23 H 1 0.779 0.006 . 2 . . 604 . A 82 VAL HG23 . 30504 1 896 . 1 1 82 82 VAL C C 13 174.909 0.004 . 1 . . 381 . A 82 VAL C . 30504 1 897 . 1 1 82 82 VAL CA C 13 60.561 0.054 . 1 . . 376 . A 82 VAL CA . 30504 1 898 . 1 1 82 82 VAL CB C 13 34.287 0.055 . 1 . . 377 . A 82 VAL CB . 30504 1 899 . 1 1 82 82 VAL CG1 C 13 20.204 0.045 . 2 . . 379 . A 82 VAL CG1 . 30504 1 900 . 1 1 82 82 VAL CG2 C 13 21.591 0.023 . 2 . . 378 . A 82 VAL CG2 . 30504 1 901 . 1 1 82 82 VAL N N 15 118.607 0.011 . 1 . . 48 . A 82 VAL N . 30504 1 902 . 1 1 83 83 THR H H 1 8.253 0.005 . 1 . . 51 . A 83 THR H . 30504 1 903 . 1 1 83 83 THR HA H 1 4.413 0.006 . 1 . . 480 . A 83 THR HA . 30504 1 904 . 1 1 83 83 THR HB H 1 4.129 0.001 . 1 . . 479 . A 83 THR HB . 30504 1 905 . 1 1 83 83 THR HG21 H 1 1.226 0.01 . 1 . . 481 . A 83 THR HG21 . 30504 1 906 . 1 1 83 83 THR HG22 H 1 1.226 0.01 . 1 . . 481 . A 83 THR HG22 . 30504 1 907 . 1 1 83 83 THR HG23 H 1 1.226 0.01 . 1 . . 481 . A 83 THR HG23 . 30504 1 908 . 1 1 83 83 THR C C 13 173.457 0.01 . 1 . . 380 . A 83 THR C . 30504 1 909 . 1 1 83 83 THR CA C 13 61.549 0.054 . 1 . . 375 . A 83 THR CA . 30504 1 910 . 1 1 83 83 THR CB C 13 70.001 0.02 . 1 . . 374 . A 83 THR CB . 30504 1 911 . 1 1 83 83 THR CG2 C 13 21.529 0.035 . 1 . . 390 . A 83 THR CG2 . 30504 1 912 . 1 1 83 83 THR N N 15 118.650 0.005 . 1 . . 52 . A 83 THR N . 30504 1 913 . 1 1 84 84 LEU H H 1 8.135 0.002 . 1 . . 90 . A 84 LEU H . 30504 1 914 . 1 1 84 84 LEU HA H 1 4.169 0.002 . 1 . . 687 . A 84 LEU HA . 30504 1 915 . 1 1 84 84 LEU HB2 H 1 1.542 0.016 . 2 . . 685 . A 84 LEU HB2 . 30504 1 916 . 1 1 84 84 LEU HB3 H 1 1.562 0.003 . 2 . . 686 . A 84 LEU HB3 . 30504 1 917 . 1 1 84 84 LEU HG H 1 1.524 0.007 . 1 . . 684 . A 84 LEU HG . 30504 1 918 . 1 1 84 84 LEU HD11 H 1 0.811 0.007 . 2 . . 681 . A 84 LEU HD11 . 30504 1 919 . 1 1 84 84 LEU HD12 H 1 0.811 0.007 . 2 . . 681 . A 84 LEU HD12 . 30504 1 920 . 1 1 84 84 LEU HD13 H 1 0.811 0.007 . 2 . . 681 . A 84 LEU HD13 . 30504 1 921 . 1 1 84 84 LEU HD21 H 1 0.706 0.002 . 2 . . 682 . A 84 LEU HD21 . 30504 1 922 . 1 1 84 84 LEU HD22 H 1 0.706 0.002 . 2 . . 682 . A 84 LEU HD22 . 30504 1 923 . 1 1 84 84 LEU HD23 H 1 0.706 0.002 . 2 . . 682 . A 84 LEU HD23 . 30504 1 924 . 1 1 84 84 LEU C C 13 169.159 . . 1 . . 387 . A 84 LEU C . 30504 1 925 . 1 1 84 84 LEU CA C 13 56.501 0.054 . 1 . . 388 . A 84 LEU CA . 30504 1 926 . 1 1 84 84 LEU CB C 13 43.032 0.04 . 1 . . 389 . A 84 LEU CB . 30504 1 927 . 1 1 84 84 LEU CG C 13 27.167 0.032 . 1 . . 683 . A 84 LEU CG . 30504 1 928 . 1 1 84 84 LEU CD1 C 13 25.512 0.085 . 2 . . 680 . A 84 LEU CD1 . 30504 1 929 . 1 1 84 84 LEU CD2 C 13 23.331 0.005 . 2 . . 679 . A 84 LEU CD2 . 30504 1 930 . 1 1 84 84 LEU N N 15 131.533 0.01 . 1 . . 91 . A 84 LEU N . 30504 1 stop_ save_