data_30505 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30505 _Entry.Title ; Solution NMR Structure of a Class I Hydrophobin from Wallemia ichthyophaga ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-01 _Entry.Accession_date 2018-08-01 _Entry.Last_release_date 2018-09-06 _Entry.Original_release_date 2018-09-06 _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' 30505 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. . . . 30505 2 D. Langelaan D. N. . . 30505 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Hydrophobin . 30505 'STRUCTURAL PROTEIN' . 30505 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30505 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 365 30505 '15N chemical shifts' 88 30505 '1H chemical shifts' 560 30505 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 . 30505 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6E9M . 30505 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30505 _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 Wallemia ichthyophaga ; _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. . . . 30505 1 2 D. Langelaan D. N. . . 30505 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30505 _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 . . . . . . 30505 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 11 11 SG . 1 . 1 CYS 70 70 SG . . . . . . . . . . . . 30505 1 2 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 64 64 SG . . . . . . . . . . . . 30505 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 49 49 SG . . . . . . . . . . . . 30505 1 4 disulfide single . 1 . 1 CYS 71 71 SG . 1 . 1 CYS 84 84 SG . . . . . . . . . . . . 30505 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30505 _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 ; GSGWESKTGSCNTGKLACCD TNKKVQKSTGEESGLLHTGD VLDQVAIQCTQIPLLIGIAI EDECKNTPTCCEDVEDDGLV GINCTPIPLI ; _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 90 _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 9444.642 _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 . 30505 1 2 . SER . 30505 1 3 . GLY . 30505 1 4 . TRP . 30505 1 5 . GLU . 30505 1 6 . SER . 30505 1 7 . LYS . 30505 1 8 . THR . 30505 1 9 . GLY . 30505 1 10 . SER . 30505 1 11 . CYS . 30505 1 12 . ASN . 30505 1 13 . THR . 30505 1 14 . GLY . 30505 1 15 . LYS . 30505 1 16 . LEU . 30505 1 17 . ALA . 30505 1 18 . CYS . 30505 1 19 . CYS . 30505 1 20 . ASP . 30505 1 21 . THR . 30505 1 22 . ASN . 30505 1 23 . LYS . 30505 1 24 . LYS . 30505 1 25 . VAL . 30505 1 26 . GLN . 30505 1 27 . LYS . 30505 1 28 . SER . 30505 1 29 . THR . 30505 1 30 . GLY . 30505 1 31 . GLU . 30505 1 32 . GLU . 30505 1 33 . SER . 30505 1 34 . GLY . 30505 1 35 . LEU . 30505 1 36 . LEU . 30505 1 37 . HIS . 30505 1 38 . THR . 30505 1 39 . GLY . 30505 1 40 . ASP . 30505 1 41 . VAL . 30505 1 42 . LEU . 30505 1 43 . ASP . 30505 1 44 . GLN . 30505 1 45 . VAL . 30505 1 46 . ALA . 30505 1 47 . ILE . 30505 1 48 . GLN . 30505 1 49 . CYS . 30505 1 50 . THR . 30505 1 51 . GLN . 30505 1 52 . ILE . 30505 1 53 . PRO . 30505 1 54 . LEU . 30505 1 55 . LEU . 30505 1 56 . ILE . 30505 1 57 . GLY . 30505 1 58 . ILE . 30505 1 59 . ALA . 30505 1 60 . ILE . 30505 1 61 . GLU . 30505 1 62 . ASP . 30505 1 63 . GLU . 30505 1 64 . CYS . 30505 1 65 . LYS . 30505 1 66 . ASN . 30505 1 67 . THR . 30505 1 68 . PRO . 30505 1 69 . THR . 30505 1 70 . CYS . 30505 1 71 . CYS . 30505 1 72 . GLU . 30505 1 73 . ASP . 30505 1 74 . VAL . 30505 1 75 . GLU . 30505 1 76 . ASP . 30505 1 77 . ASP . 30505 1 78 . GLY . 30505 1 79 . LEU . 30505 1 80 . VAL . 30505 1 81 . GLY . 30505 1 82 . ILE . 30505 1 83 . ASN . 30505 1 84 . CYS . 30505 1 85 . THR . 30505 1 86 . PRO . 30505 1 87 . ILE . 30505 1 88 . PRO . 30505 1 89 . LEU . 30505 1 90 . ILE . 30505 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 30505 1 . SER 2 2 30505 1 . GLY 3 3 30505 1 . TRP 4 4 30505 1 . GLU 5 5 30505 1 . SER 6 6 30505 1 . LYS 7 7 30505 1 . THR 8 8 30505 1 . GLY 9 9 30505 1 . SER 10 10 30505 1 . CYS 11 11 30505 1 . ASN 12 12 30505 1 . THR 13 13 30505 1 . GLY 14 14 30505 1 . LYS 15 15 30505 1 . LEU 16 16 30505 1 . ALA 17 17 30505 1 . CYS 18 18 30505 1 . CYS 19 19 30505 1 . ASP 20 20 30505 1 . THR 21 21 30505 1 . ASN 22 22 30505 1 . LYS 23 23 30505 1 . LYS 24 24 30505 1 . VAL 25 25 30505 1 . GLN 26 26 30505 1 . LYS 27 27 30505 1 . SER 28 28 30505 1 . THR 29 29 30505 1 . GLY 30 30 30505 1 . GLU 31 31 30505 1 . GLU 32 32 30505 1 . SER 33 33 30505 1 . GLY 34 34 30505 1 . LEU 35 35 30505 1 . LEU 36 36 30505 1 . HIS 37 37 30505 1 . THR 38 38 30505 1 . GLY 39 39 30505 1 . ASP 40 40 30505 1 . VAL 41 41 30505 1 . LEU 42 42 30505 1 . ASP 43 43 30505 1 . GLN 44 44 30505 1 . VAL 45 45 30505 1 . ALA 46 46 30505 1 . ILE 47 47 30505 1 . GLN 48 48 30505 1 . CYS 49 49 30505 1 . THR 50 50 30505 1 . GLN 51 51 30505 1 . ILE 52 52 30505 1 . PRO 53 53 30505 1 . LEU 54 54 30505 1 . LEU 55 55 30505 1 . ILE 56 56 30505 1 . GLY 57 57 30505 1 . ILE 58 58 30505 1 . ALA 59 59 30505 1 . ILE 60 60 30505 1 . GLU 61 61 30505 1 . ASP 62 62 30505 1 . GLU 63 63 30505 1 . CYS 64 64 30505 1 . LYS 65 65 30505 1 . ASN 66 66 30505 1 . THR 67 67 30505 1 . PRO 68 68 30505 1 . THR 69 69 30505 1 . CYS 70 70 30505 1 . CYS 71 71 30505 1 . GLU 72 72 30505 1 . ASP 73 73 30505 1 . VAL 74 74 30505 1 . GLU 75 75 30505 1 . ASP 76 76 30505 1 . ASP 77 77 30505 1 . GLY 78 78 30505 1 . LEU 79 79 30505 1 . VAL 80 80 30505 1 . GLY 81 81 30505 1 . ILE 82 82 30505 1 . ASN 83 83 30505 1 . CYS 84 84 30505 1 . THR 85 85 30505 1 . PRO 86 86 30505 1 . ILE 87 87 30505 1 . PRO 88 88 30505 1 . LEU 89 89 30505 1 . ILE 90 90 30505 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 30505 _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 . 1299270 organism . 'Wallemia ichthyophaga' 'Wallemia ichthyophaga' . . Eukaryota Fungi Wallemia ichthyophaga 'EXF-994 / CBS 113033' . . . . . . . . . . J056_002864 . 30505 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 30505 _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 . . . . . . . . . 30505 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30505 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '250 uM [U-13C; U-15N] WI1, 20 mM MES, 50 mM sodium chloride, 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 WI1 '[U-13C; U-15N]' . . 1 $entity_1 . . 250 . . uM . . . . 30505 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 30505 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30505 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30505 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '100 uM [U-13C; U-15N] WI1, 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 WI1 '[U-13C; U-15N]' . . 1 $entity_1 . . 100 . . uM . . . . 30505 2 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 30505 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30505 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 30505 _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 30505 1 pH 6.5 . pH 30505 1 pressure 1 . atm 30505 1 temperature 303.15 . K 30505 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30505 _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' . . 30505 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30505 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30505 _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" . . 30505 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30505 2 . 'structure calculation' 30505 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30505 _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' . . 30505 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30505 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30505 _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 . . 30505 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30505 4 . 'data analysis' 30505 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 30505 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details QANUC _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 30505 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'NRC - Halifax' _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 30505 _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 . . . 30505 1 2 NMR_spectrometer_2 Bruker AvanceIII . 700 . . . 30505 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 30505 _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 . . . . . . . . . . . . . . . . 30505 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30505 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30505 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30505 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30505 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30505 1 7 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30505 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30505 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30505 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30505 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30505 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 30505 _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 . . . . . 30505 1 H 1 water protons . . . . ppm 4.782 internal direct 1.0 . . . . . 30505 1 N 15 water protons . . . . ppm 4.782 internal indirect 0.10132912 . . . . . 30505 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 30505 _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' . . . 30505 1 2 '3D HNCO' . . . 30505 1 3 '3D HNCACB' . . . 30505 1 4 '3D HN(CA)CO' . . . 30505 1 5 '3D CBCA(CO)NH' . . . 30505 1 6 '3D HCCH-TOCSY' . . . 30505 1 7 '3D HCCH-COSY' . . . 30505 1 8 '2D 1H-13C HSQC' . . . 30505 1 9 '3D 1H-13C NOESY' . . . 30505 1 10 '3D 1H-15N NOESY' . . . 30505 1 11 '2D 1H-15N HSQC' . . . 30505 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 HA3 H 1 3.877 . . 1 . . 605 . A 1 GLY HA3 . 30505 1 2 . 1 1 1 1 GLY CA C 13 43.540 . . 1 . . 606 . A 1 GLY CA . 30505 1 3 . 1 1 2 2 SER HA H 1 4.495 0.004 . 1 . . 607 . A 2 SER HA . 30505 1 4 . 1 1 2 2 SER HB2 H 1 3.824 0.003 . 1 . . 608 . A 2 SER HB2 . 30505 1 5 . 1 1 2 2 SER C C 13 174.367 . . 1 . . 410 . A 2 SER C . 30505 1 6 . 1 1 2 2 SER CA C 13 58.310 0.021 . 1 . . 407 . A 2 SER CA . 30505 1 7 . 1 1 2 2 SER CB C 13 64.246 0.056 . 1 . . 408 . A 2 SER CB . 30505 1 8 . 1 1 3 3 GLY H H 1 8.409 0.007 . 1 . . 72 . A 3 GLY H . 30505 1 9 . 1 1 3 3 GLY HA2 H 1 3.877 0.006 . 2 . . 550 . A 3 GLY HA2 . 30505 1 10 . 1 1 3 3 GLY HA3 H 1 4.082 0.003 . 2 . . 551 . A 3 GLY HA3 . 30505 1 11 . 1 1 3 3 GLY C C 13 173.789 0.023 . 1 . . 409 . A 3 GLY C . 30505 1 12 . 1 1 3 3 GLY CA C 13 45.148 0.03 . 1 . . 406 . A 3 GLY CA . 30505 1 13 . 1 1 3 3 GLY N N 15 110.345 0.039 . 1 . . 73 . A 3 GLY N . 30505 1 14 . 1 1 4 4 TRP H H 1 8.151 0.003 . 1 . . 55 . A 4 TRP H . 30505 1 15 . 1 1 4 4 TRP HA H 1 4.751 0.002 . 1 . . 654 . A 4 TRP HA . 30505 1 16 . 1 1 4 4 TRP HB2 H 1 3.069 0.005 . 2 . . 652 . A 4 TRP HB2 . 30505 1 17 . 1 1 4 4 TRP HB3 H 1 3.193 0.004 . 2 . . 653 . A 4 TRP HB3 . 30505 1 18 . 1 1 4 4 TRP HD1 H 1 7.280 0.002 . 1 . . 887 . A 4 TRP HD1 . 30505 1 19 . 1 1 4 4 TRP HE1 H 1 10.521 0.003 . 1 . . 27 . A 4 TRP HE1 . 30505 1 20 . 1 1 4 4 TRP HE3 H 1 7.677 0.003 . 1 . . 888 . A 4 TRP HE3 . 30505 1 21 . 1 1 4 4 TRP HZ2 H 1 7.421 0.005 . 1 . . 895 . A 4 TRP HZ2 . 30505 1 22 . 1 1 4 4 TRP HZ3 H 1 6.913 0.0 . 1 . . 891 . A 4 TRP HZ3 . 30505 1 23 . 1 1 4 4 TRP HH2 H 1 7.118 0.004 . 1 . . 893 . A 4 TRP HH2 . 30505 1 24 . 1 1 4 4 TRP C C 13 176.439 0.03 . 1 . . 411 . A 4 TRP C . 30505 1 25 . 1 1 4 4 TRP CA C 13 57.634 0.023 . 1 . . 405 . A 4 TRP CA . 30505 1 26 . 1 1 4 4 TRP CB C 13 31.912 0.04 . 1 . . 404 . A 4 TRP CB . 30505 1 27 . 1 1 4 4 TRP CD1 C 13 127.521 . . 1 . . 889 . A 4 TRP CD1 . 30505 1 28 . 1 1 4 4 TRP CE3 C 13 121.177 . . 1 . . 890 . A 4 TRP CE3 . 30505 1 29 . 1 1 4 4 TRP CZ2 C 13 114.838 . . 1 . . 896 . A 4 TRP CZ2 . 30505 1 30 . 1 1 4 4 TRP CZ3 C 13 121.647 . . 1 . . 892 . A 4 TRP CZ3 . 30505 1 31 . 1 1 4 4 TRP CH2 C 13 123.765 . . 1 . . 894 . A 4 TRP CH2 . 30505 1 32 . 1 1 4 4 TRP N N 15 120.683 0.023 . 1 . . 56 . A 4 TRP N . 30505 1 33 . 1 1 4 4 TRP NE1 N 15 129.626 0.059 . 1 . . 28 . A 4 TRP NE1 . 30505 1 34 . 1 1 5 5 GLU H H 1 8.653 0.007 . 1 . . 29 . A 5 GLU H . 30505 1 35 . 1 1 5 5 GLU HA H 1 4.492 0.004 . 1 . . 902 . A 5 GLU HA . 30505 1 36 . 1 1 5 5 GLU HB2 H 1 1.776 0.004 . 1 . . 903 . A 5 GLU HB2 . 30505 1 37 . 1 1 5 5 GLU HG2 H 1 2.167 0.003 . 1 . . 904 . A 5 GLU HG2 . 30505 1 38 . 1 1 5 5 GLU C C 13 175.479 . . 1 . . 413 . A 5 GLU C . 30505 1 39 . 1 1 5 5 GLU CA C 13 55.509 0.105 . 1 . . 412 . A 5 GLU CA . 30505 1 40 . 1 1 5 5 GLU CB C 13 31.691 0.067 . 1 . . 901 . A 5 GLU CB . 30505 1 41 . 1 1 5 5 GLU CG C 13 36.241 0.028 . 1 . . 905 . A 5 GLU CG . 30505 1 42 . 1 1 5 5 GLU N N 15 120.759 0.052 . 1 . . 30 . A 5 GLU N . 30505 1 43 . 1 1 7 7 LYS HA H 1 4.390 0.003 . 1 . . 867 . A 7 LYS HA . 30505 1 44 . 1 1 7 7 LYS HB2 H 1 1.825 0.008 . 1 . . 869 . A 7 LYS HB2 . 30505 1 45 . 1 1 7 7 LYS HG2 H 1 1.403 0.005 . 1 . . 871 . A 7 LYS HG2 . 30505 1 46 . 1 1 7 7 LYS HD2 H 1 1.638 0.006 . 1 . . 870 . A 7 LYS HD2 . 30505 1 47 . 1 1 7 7 LYS HE2 H 1 2.910 0.012 . 2 . . 868 . A 7 LYS HE2 . 30505 1 48 . 1 1 7 7 LYS HE3 H 1 2.871 0.008 . 2 . . 872 . A 7 LYS HE3 . 30505 1 49 . 1 1 7 7 LYS C C 13 177.384 . . 1 . . 201 . A 7 LYS C . 30505 1 50 . 1 1 7 7 LYS CA C 13 57.674 0.041 . 1 . . 202 . A 7 LYS CA . 30505 1 51 . 1 1 7 7 LYS CB C 13 32.764 0.053 . 1 . . 203 . A 7 LYS CB . 30505 1 52 . 1 1 7 7 LYS CG C 13 24.796 0.02 . 1 . . 865 . A 7 LYS CG . 30505 1 53 . 1 1 7 7 LYS CD C 13 29.305 0.04 . 1 . . 866 . A 7 LYS CD . 30505 1 54 . 1 1 7 7 LYS CE C 13 41.997 0.019 . 1 . . 864 . A 7 LYS CE . 30505 1 55 . 1 1 8 8 THR H H 1 7.949 0.01 . 1 . . 66 . A 8 THR H . 30505 1 56 . 1 1 8 8 THR HA H 1 4.321 0.011 . 1 . . 618 . A 8 THR HA . 30505 1 57 . 1 1 8 8 THR HB H 1 4.302 0.005 . 1 . . 619 . A 8 THR HB . 30505 1 58 . 1 1 8 8 THR HG21 H 1 1.140 0.003 . 1 . . 617 . A 8 THR HG21 . 30505 1 59 . 1 1 8 8 THR HG22 H 1 1.140 0.003 . 1 . . 617 . A 8 THR HG22 . 30505 1 60 . 1 1 8 8 THR HG23 H 1 1.140 0.003 . 1 . . 617 . A 8 THR HG23 . 30505 1 61 . 1 1 8 8 THR C C 13 175.378 0.032 . 1 . . 194 . A 8 THR C . 30505 1 62 . 1 1 8 8 THR CA C 13 61.982 0.07 . 1 . . 191 . A 8 THR CA . 30505 1 63 . 1 1 8 8 THR CB C 13 70.028 0.056 . 1 . . 190 . A 8 THR CB . 30505 1 64 . 1 1 8 8 THR CG2 C 13 21.612 0.026 . 1 . . 616 . A 8 THR CG2 . 30505 1 65 . 1 1 8 8 THR N N 15 110.232 0.045 . 1 . . 67 . A 8 THR N . 30505 1 66 . 1 1 9 9 GLY H H 1 8.026 0.013 . 1 . . 35 . A 9 GLY H . 30505 1 67 . 1 1 9 9 GLY HA2 H 1 3.929 0.011 . 2 . . 552 . A 9 GLY HA2 . 30505 1 68 . 1 1 9 9 GLY HA3 H 1 3.969 0.006 . 2 . . 553 . A 9 GLY HA3 . 30505 1 69 . 1 1 9 9 GLY C C 13 174.277 0.036 . 1 . . 193 . A 9 GLY C . 30505 1 70 . 1 1 9 9 GLY CA C 13 46.098 0.019 . 1 . . 192 . A 9 GLY CA . 30505 1 71 . 1 1 9 9 GLY N N 15 110.771 0.062 . 1 . . 36 . A 9 GLY N . 30505 1 72 . 1 1 10 10 SER H H 1 7.795 0.008 . 1 . . 147 . A 10 SER H . 30505 1 73 . 1 1 10 10 SER HA H 1 4.369 0.004 . 1 . . 609 . A 10 SER HA . 30505 1 74 . 1 1 10 10 SER HB2 H 1 3.744 0.01 . 1 . . 610 . A 10 SER HB2 . 30505 1 75 . 1 1 10 10 SER C C 13 173.562 0.018 . 1 . . 197 . A 10 SER C . 30505 1 76 . 1 1 10 10 SER CA C 13 58.907 0.043 . 1 . . 195 . A 10 SER CA . 30505 1 77 . 1 1 10 10 SER CB C 13 64.348 0.022 . 1 . . 196 . A 10 SER CB . 30505 1 78 . 1 1 10 10 SER N N 15 113.681 0.032 . 1 . . 148 . A 10 SER N . 30505 1 79 . 1 1 11 11 CYS H H 1 8.728 0.011 . 1 . . 5 . A 11 CYS H . 30505 1 80 . 1 1 11 11 CYS HA H 1 4.705 0.008 . 1 . . 493 . A 11 CYS HA . 30505 1 81 . 1 1 11 11 CYS HB2 H 1 3.192 0.003 . 2 . . 494 . A 11 CYS HB2 . 30505 1 82 . 1 1 11 11 CYS HB3 H 1 2.419 0.007 . 2 . . 495 . A 11 CYS HB3 . 30505 1 83 . 1 1 11 11 CYS C C 13 174.375 . . 1 . . 200 . A 11 CYS C . 30505 1 84 . 1 1 11 11 CYS CA C 13 54.076 0.053 . 1 . . 199 . A 11 CYS CA . 30505 1 85 . 1 1 11 11 CYS CB C 13 37.533 0.046 . 1 . . 198 . A 11 CYS CB . 30505 1 86 . 1 1 11 11 CYS N N 15 120.981 0.059 . 1 . . 6 . A 11 CYS N . 30505 1 87 . 1 1 12 12 ASN HA H 1 4.519 0.004 . 1 . . 454 . A 12 ASN HA . 30505 1 88 . 1 1 12 12 ASN HB2 H 1 2.867 0.008 . 2 . . 452 . A 12 ASN HB2 . 30505 1 89 . 1 1 12 12 ASN HB3 H 1 2.850 0.003 . 2 . . 453 . A 12 ASN HB3 . 30505 1 90 . 1 1 12 12 ASN HD21 H 1 6.925 0.001 . 1 . . 84 . A 12 ASN HD21 . 30505 1 91 . 1 1 12 12 ASN HD22 H 1 7.618 0.001 . 1 . . 153 . A 12 ASN HD22 . 30505 1 92 . 1 1 12 12 ASN C C 13 176.279 0.03 . 1 . . 324 . A 12 ASN C . 30505 1 93 . 1 1 12 12 ASN CA C 13 55.876 0.018 . 1 . . 326 . A 12 ASN CA . 30505 1 94 . 1 1 12 12 ASN CB C 13 38.508 0.075 . 1 . . 325 . A 12 ASN CB . 30505 1 95 . 1 1 12 12 ASN ND2 N 15 112.893 0.051 . 1 . . 85 . A 12 ASN ND2 . 30505 1 96 . 1 1 13 13 THR H H 1 7.864 0.006 . 1 . . 145 . A 13 THR H . 30505 1 97 . 1 1 13 13 THR HA H 1 4.493 0.005 . 1 . . 622 . A 13 THR HA . 30505 1 98 . 1 1 13 13 THR HB H 1 4.376 0.004 . 1 . . 623 . A 13 THR HB . 30505 1 99 . 1 1 13 13 THR HG21 H 1 1.175 0.004 . 1 . . 621 . A 13 THR HG21 . 30505 1 100 . 1 1 13 13 THR HG22 H 1 1.175 0.004 . 1 . . 621 . A 13 THR HG22 . 30505 1 101 . 1 1 13 13 THR HG23 H 1 1.175 0.004 . 1 . . 621 . A 13 THR HG23 . 30505 1 102 . 1 1 13 13 THR C C 13 174.220 0.037 . 1 . . 323 . A 13 THR C . 30505 1 103 . 1 1 13 13 THR CA C 13 61.236 0.088 . 1 . . 321 . A 13 THR CA . 30505 1 104 . 1 1 13 13 THR CB C 13 69.939 0.013 . 1 . . 322 . A 13 THR CB . 30505 1 105 . 1 1 13 13 THR CG2 C 13 21.585 0.034 . 1 . . 620 . A 13 THR CG2 . 30505 1 106 . 1 1 13 13 THR N N 15 108.803 0.028 . 1 . . 146 . A 13 THR N . 30505 1 107 . 1 1 14 14 GLY H H 1 7.467 0.005 . 1 . . 319 . A 14 GLY H . 30505 1 108 . 1 1 14 14 GLY HA2 H 1 3.811 0.002 . 2 . . 554 . A 14 GLY HA2 . 30505 1 109 . 1 1 14 14 GLY HA3 H 1 4.257 0.003 . 2 . . 555 . A 14 GLY HA3 . 30505 1 110 . 1 1 14 14 GLY C C 13 172.769 0.027 . 1 . . 318 . A 14 GLY C . 30505 1 111 . 1 1 14 14 GLY CA C 13 44.669 0.016 . 1 . . 260 . A 14 GLY CA . 30505 1 112 . 1 1 14 14 GLY N N 15 110.449 0.046 . 1 . . 320 . A 14 GLY N . 30505 1 113 . 1 1 15 15 LYS H H 1 8.907 0.005 . 1 . . 156 . A 15 LYS H . 30505 1 114 . 1 1 15 15 LYS HA H 1 4.662 0.004 . 1 . . 818 . A 15 LYS HA . 30505 1 115 . 1 1 15 15 LYS HB2 H 1 1.691 0.008 . 2 . . 821 . A 15 LYS HB2 . 30505 1 116 . 1 1 15 15 LYS HB3 H 1 1.464 0.009 . 2 . . 822 . A 15 LYS HB3 . 30505 1 117 . 1 1 15 15 LYS HG2 H 1 1.398 0.007 . 1 . . 820 . A 15 LYS HG2 . 30505 1 118 . 1 1 15 15 LYS HD2 H 1 1.719 0.005 . 2 . . 823 . A 15 LYS HD2 . 30505 1 119 . 1 1 15 15 LYS HD3 H 1 1.606 0.005 . 2 . . 824 . A 15 LYS HD3 . 30505 1 120 . 1 1 15 15 LYS HE2 H 1 3.061 0.005 . 2 . . 819 . A 15 LYS HE2 . 30505 1 121 . 1 1 15 15 LYS HE3 H 1 3.071 0.003 . 2 . . 825 . A 15 LYS HE3 . 30505 1 122 . 1 1 15 15 LYS C C 13 175.413 0.033 . 1 . . 259 . A 15 LYS C . 30505 1 123 . 1 1 15 15 LYS CA C 13 54.483 0.025 . 1 . . 258 . A 15 LYS CA . 30505 1 124 . 1 1 15 15 LYS CB C 13 35.024 0.096 . 1 . . 257 . A 15 LYS CB . 30505 1 125 . 1 1 15 15 LYS CG C 13 25.188 0.025 . 1 . . 816 . A 15 LYS CG . 30505 1 126 . 1 1 15 15 LYS CD C 13 29.724 0.042 . 1 . . 817 . A 15 LYS CD . 30505 1 127 . 1 1 15 15 LYS CE C 13 42.611 0.021 . 1 . . 815 . A 15 LYS CE . 30505 1 128 . 1 1 15 15 LYS N N 15 119.723 0.032 . 1 . . 157 . A 15 LYS N . 30505 1 129 . 1 1 16 16 LEU H H 1 8.426 0.01 . 1 . . 90 . A 16 LEU H . 30505 1 130 . 1 1 16 16 LEU HA H 1 4.854 0.005 . 1 . . 757 . A 16 LEU HA . 30505 1 131 . 1 1 16 16 LEU HB2 H 1 1.313 0.005 . 2 . . 759 . A 16 LEU HB2 . 30505 1 132 . 1 1 16 16 LEU HB3 H 1 1.705 0.005 . 2 . . 760 . A 16 LEU HB3 . 30505 1 133 . 1 1 16 16 LEU HG H 1 1.615 0.007 . 1 . . 761 . A 16 LEU HG . 30505 1 134 . 1 1 16 16 LEU HD11 H 1 0.794 0.009 . 2 . . 762 . A 16 LEU HD11 . 30505 1 135 . 1 1 16 16 LEU HD12 H 1 0.794 0.009 . 2 . . 762 . A 16 LEU HD12 . 30505 1 136 . 1 1 16 16 LEU HD13 H 1 0.794 0.009 . 2 . . 762 . A 16 LEU HD13 . 30505 1 137 . 1 1 16 16 LEU HD21 H 1 0.819 0.004 . 2 . . 917 . A 16 LEU HD21 . 30505 1 138 . 1 1 16 16 LEU HD22 H 1 0.819 0.004 . 2 . . 917 . A 16 LEU HD22 . 30505 1 139 . 1 1 16 16 LEU HD23 H 1 0.819 0.004 . 2 . . 917 . A 16 LEU HD23 . 30505 1 140 . 1 1 16 16 LEU C C 13 176.585 0.041 . 1 . . 263 . A 16 LEU C . 30505 1 141 . 1 1 16 16 LEU CA C 13 55.069 0.034 . 1 . . 262 . A 16 LEU CA . 30505 1 142 . 1 1 16 16 LEU CB C 13 44.064 0.045 . 1 . . 261 . A 16 LEU CB . 30505 1 143 . 1 1 16 16 LEU CG C 13 27.329 0.111 . 1 . . 758 . A 16 LEU CG . 30505 1 144 . 1 1 16 16 LEU CD1 C 13 25.267 0.088 . 2 . . 756 . A 16 LEU CD1 . 30505 1 145 . 1 1 16 16 LEU CD2 C 13 25.566 0.028 . 2 . . 918 . A 16 LEU CD2 . 30505 1 146 . 1 1 16 16 LEU N N 15 126.062 0.043 . 1 . . 91 . A 16 LEU N . 30505 1 147 . 1 1 17 17 ALA H H 1 8.850 0.004 . 1 . . 151 . A 17 ALA H . 30505 1 148 . 1 1 17 17 ALA HA H 1 4.522 0.004 . 1 . . 436 . A 17 ALA HA . 30505 1 149 . 1 1 17 17 ALA HB1 H 1 1.325 0.006 . 1 . . 434 . A 17 ALA HB1 . 30505 1 150 . 1 1 17 17 ALA HB2 H 1 1.325 0.006 . 1 . . 434 . A 17 ALA HB2 . 30505 1 151 . 1 1 17 17 ALA HB3 H 1 1.325 0.006 . 1 . . 434 . A 17 ALA HB3 . 30505 1 152 . 1 1 17 17 ALA CA C 13 52.078 0.039 . 1 . . 437 . A 17 ALA CA . 30505 1 153 . 1 1 17 17 ALA CB C 13 23.322 0.055 . 1 . . 435 . A 17 ALA CB . 30505 1 154 . 1 1 17 17 ALA N N 15 125.034 0.052 . 1 . . 152 . A 17 ALA N . 30505 1 155 . 1 1 18 18 CYS H H 1 9.227 0.006 . 1 . . 438 . A 18 CYS H . 30505 1 156 . 1 1 18 18 CYS HA H 1 4.906 0.006 . 1 . . 441 . A 18 CYS HA . 30505 1 157 . 1 1 18 18 CYS HB2 H 1 3.443 0.004 . 2 . . 440 . A 18 CYS HB2 . 30505 1 158 . 1 1 18 18 CYS HB3 H 1 2.303 0.004 . 2 . . 442 . A 18 CYS HB3 . 30505 1 159 . 1 1 18 18 CYS C C 13 173.921 0.009 . 1 . . 313 . A 18 CYS C . 30505 1 160 . 1 1 18 18 CYS CA C 13 54.002 0.057 . 1 . . 312 . A 18 CYS CA . 30505 1 161 . 1 1 18 18 CYS CB C 13 38.801 0.047 . 1 . . 311 . A 18 CYS CB . 30505 1 162 . 1 1 18 18 CYS N N 15 124.459 0.014 . 1 . . 439 . A 18 CYS N . 30505 1 163 . 1 1 19 19 CYS H H 1 8.686 0.014 . 1 . . 123 . A 19 CYS H . 30505 1 164 . 1 1 19 19 CYS HA H 1 5.348 0.004 . 1 . . 477 . A 19 CYS HA . 30505 1 165 . 1 1 19 19 CYS HB2 H 1 2.593 0.006 . 2 . . 475 . A 19 CYS HB2 . 30505 1 166 . 1 1 19 19 CYS HB3 H 1 2.778 0.005 . 2 . . 476 . A 19 CYS HB3 . 30505 1 167 . 1 1 19 19 CYS C C 13 172.077 0.038 . 1 . . 310 . A 19 CYS C . 30505 1 168 . 1 1 19 19 CYS CA C 13 56.789 0.032 . 1 . . 309 . A 19 CYS CA . 30505 1 169 . 1 1 19 19 CYS CB C 13 50.061 0.021 . 1 . . 308 . A 19 CYS CB . 30505 1 170 . 1 1 19 19 CYS N N 15 125.206 0.044 . 1 . . 124 . A 19 CYS N . 30505 1 171 . 1 1 20 20 ASP H H 1 8.520 0.011 . 1 . . 70 . A 20 ASP H . 30505 1 172 . 1 1 20 20 ASP HA H 1 5.066 0.004 . 1 . . 455 . A 20 ASP HA . 30505 1 173 . 1 1 20 20 ASP HB2 H 1 2.350 0.005 . 2 . . 456 . A 20 ASP HB2 . 30505 1 174 . 1 1 20 20 ASP HB3 H 1 2.976 0.007 . 2 . . 457 . A 20 ASP HB3 . 30505 1 175 . 1 1 20 20 ASP C C 13 176.784 0.037 . 1 . . 307 . A 20 ASP C . 30505 1 176 . 1 1 20 20 ASP CA C 13 52.225 0.035 . 1 . . 305 . A 20 ASP CA . 30505 1 177 . 1 1 20 20 ASP CB C 13 41.503 0.047 . 1 . . 306 . A 20 ASP CB . 30505 1 178 . 1 1 20 20 ASP N N 15 121.282 0.039 . 1 . . 71 . A 20 ASP N . 30505 1 179 . 1 1 21 21 THR H H 1 8.338 0.005 . 1 . . 25 . A 21 THR H . 30505 1 180 . 1 1 21 21 THR HA H 1 3.937 0.003 . 1 . . 627 . A 21 THR HA . 30505 1 181 . 1 1 21 21 THR HB H 1 4.384 0.004 . 1 . . 626 . A 21 THR HB . 30505 1 182 . 1 1 21 21 THR HG21 H 1 1.046 0.003 . 1 . . 625 . A 21 THR HG21 . 30505 1 183 . 1 1 21 21 THR HG22 H 1 1.046 0.003 . 1 . . 625 . A 21 THR HG22 . 30505 1 184 . 1 1 21 21 THR HG23 H 1 1.046 0.003 . 1 . . 625 . A 21 THR HG23 . 30505 1 185 . 1 1 21 21 THR C C 13 174.877 0.02 . 1 . . 304 . A 21 THR C . 30505 1 186 . 1 1 21 21 THR CA C 13 63.563 0.065 . 1 . . 302 . A 21 THR CA . 30505 1 187 . 1 1 21 21 THR CB C 13 68.095 0.03 . 1 . . 303 . A 21 THR CB . 30505 1 188 . 1 1 21 21 THR CG2 C 13 21.408 0.014 . 1 . . 624 . A 21 THR CG2 . 30505 1 189 . 1 1 21 21 THR N N 15 113.316 0.026 . 1 . . 26 . A 21 THR N . 30505 1 190 . 1 1 22 22 ASN H H 1 8.529 0.007 . 1 . . 102 . A 22 ASN H . 30505 1 191 . 1 1 22 22 ASN HA H 1 4.795 0.013 . 1 . . 443 . A 22 ASN HA . 30505 1 192 . 1 1 22 22 ASN HB2 H 1 2.815 0.008 . 2 . . 444 . A 22 ASN HB2 . 30505 1 193 . 1 1 22 22 ASN HB3 H 1 2.872 0.009 . 2 . . 445 . A 22 ASN HB3 . 30505 1 194 . 1 1 22 22 ASN HD21 H 1 7.886 0.003 . 1 . . 98 . A 22 ASN HD21 . 30505 1 195 . 1 1 22 22 ASN HD22 H 1 6.972 0.004 . 1 . . 104 . A 22 ASN HD22 . 30505 1 196 . 1 1 22 22 ASN C C 13 175.092 0.015 . 1 . . 301 . A 22 ASN C . 30505 1 197 . 1 1 22 22 ASN CA C 13 53.566 0.053 . 1 . . 300 . A 22 ASN CA . 30505 1 198 . 1 1 22 22 ASN CB C 13 39.590 0.04 . 1 . . 299 . A 22 ASN CB . 30505 1 199 . 1 1 22 22 ASN N N 15 117.152 0.029 . 1 . . 103 . A 22 ASN N . 30505 1 200 . 1 1 22 22 ASN ND2 N 15 115.543 0.034 . 1 . . 99 . A 22 ASN ND2 . 30505 1 201 . 1 1 23 23 LYS H H 1 7.655 0.007 . 1 . . 107 . A 23 LYS H . 30505 1 202 . 1 1 23 23 LYS HA H 1 4.536 0.004 . 1 . . 829 . A 23 LYS HA . 30505 1 203 . 1 1 23 23 LYS HB2 H 1 1.899 0.004 . 2 . . 831 . A 23 LYS HB2 . 30505 1 204 . 1 1 23 23 LYS HB3 H 1 1.755 0.005 . 2 . . 832 . A 23 LYS HB3 . 30505 1 205 . 1 1 23 23 LYS HG2 H 1 1.296 0.006 . 1 . . 834 . A 23 LYS HG2 . 30505 1 206 . 1 1 23 23 LYS HD2 H 1 1.639 0.004 . 1 . . 833 . A 23 LYS HD2 . 30505 1 207 . 1 1 23 23 LYS HE2 H 1 2.974 0.004 . 1 . . 830 . A 23 LYS HE2 . 30505 1 208 . 1 1 23 23 LYS C C 13 174.120 0.026 . 1 . . 295 . A 23 LYS C . 30505 1 209 . 1 1 23 23 LYS CA C 13 54.866 0.047 . 1 . . 298 . A 23 LYS CA . 30505 1 210 . 1 1 23 23 LYS CB C 13 32.663 0.045 . 1 . . 297 . A 23 LYS CB . 30505 1 211 . 1 1 23 23 LYS CG C 13 24.867 0.065 . 1 . . 827 . A 23 LYS CG . 30505 1 212 . 1 1 23 23 LYS CD C 13 29.215 0.031 . 1 . . 828 . A 23 LYS CD . 30505 1 213 . 1 1 23 23 LYS CE C 13 42.276 0.013 . 1 . . 826 . A 23 LYS CE . 30505 1 214 . 1 1 23 23 LYS N N 15 123.649 0.033 . 1 . . 108 . A 23 LYS N . 30505 1 215 . 1 1 24 24 LYS H H 1 7.961 0.002 . 1 . . 39 . A 24 LYS H . 30505 1 216 . 1 1 24 24 LYS HA H 1 4.786 0.009 . 1 . . 838 . A 24 LYS HA . 30505 1 217 . 1 1 24 24 LYS HB2 H 1 1.837 0.005 . 2 . . 840 . A 24 LYS HB2 . 30505 1 218 . 1 1 24 24 LYS HB3 H 1 1.748 0.007 . 2 . . 841 . A 24 LYS HB3 . 30505 1 219 . 1 1 24 24 LYS HG2 H 1 1.508 0.003 . 2 . . 843 . A 24 LYS HG2 . 30505 1 220 . 1 1 24 24 LYS HG3 H 1 1.401 0.004 . 2 . . 844 . A 24 LYS HG3 . 30505 1 221 . 1 1 24 24 LYS HD2 H 1 1.665 0.007 . 1 . . 842 . A 24 LYS HD2 . 30505 1 222 . 1 1 24 24 LYS HE2 H 1 2.991 0.003 . 1 . . 839 . A 24 LYS HE2 . 30505 1 223 . 1 1 24 24 LYS C C 13 177.391 0.02 . 1 . . 292 . A 24 LYS C . 30505 1 224 . 1 1 24 24 LYS CA C 13 56.247 0.04 . 1 . . 291 . A 24 LYS CA . 30505 1 225 . 1 1 24 24 LYS CB C 13 33.194 0.035 . 1 . . 290 . A 24 LYS CB . 30505 1 226 . 1 1 24 24 LYS CG C 13 25.664 0.031 . 1 . . 837 . A 24 LYS CG . 30505 1 227 . 1 1 24 24 LYS CD C 13 29.107 0.04 . 1 . . 836 . A 24 LYS CD . 30505 1 228 . 1 1 24 24 LYS CE C 13 42.399 0.035 . 1 . . 835 . A 24 LYS CE . 30505 1 229 . 1 1 24 24 LYS N N 15 122.813 0.025 . 1 . . 40 . A 24 LYS N . 30505 1 230 . 1 1 25 25 VAL H H 1 8.345 0.004 . 1 . . 121 . A 25 VAL H . 30505 1 231 . 1 1 25 25 VAL HA H 1 4.167 0.003 . 1 . . 657 . A 25 VAL HA . 30505 1 232 . 1 1 25 25 VAL HB H 1 1.797 0.004 . 1 . . 658 . A 25 VAL HB . 30505 1 233 . 1 1 25 25 VAL HG11 H 1 0.823 0.008 . 2 . . 656 . A 25 VAL HG11 . 30505 1 234 . 1 1 25 25 VAL HG12 H 1 0.823 0.008 . 2 . . 656 . A 25 VAL HG12 . 30505 1 235 . 1 1 25 25 VAL HG13 H 1 0.823 0.008 . 2 . . 656 . A 25 VAL HG13 . 30505 1 236 . 1 1 25 25 VAL HG21 H 1 0.789 0.009 . 2 . . 659 . A 25 VAL HG21 . 30505 1 237 . 1 1 25 25 VAL HG22 H 1 0.789 0.009 . 2 . . 659 . A 25 VAL HG22 . 30505 1 238 . 1 1 25 25 VAL HG23 H 1 0.789 0.009 . 2 . . 659 . A 25 VAL HG23 . 30505 1 239 . 1 1 25 25 VAL C C 13 175.093 0.008 . 1 . . 296 . A 25 VAL C . 30505 1 240 . 1 1 25 25 VAL CA C 13 61.451 0.027 . 1 . . 294 . A 25 VAL CA . 30505 1 241 . 1 1 25 25 VAL CB C 13 33.593 0.05 . 1 . . 293 . A 25 VAL CB . 30505 1 242 . 1 1 25 25 VAL CG1 C 13 21.019 0.013 . 2 . . 660 . A 25 VAL CG1 . 30505 1 243 . 1 1 25 25 VAL CG2 C 13 20.783 0.064 . 2 . . 655 . A 25 VAL CG2 . 30505 1 244 . 1 1 25 25 VAL N N 15 122.995 0.049 . 1 . . 122 . A 25 VAL N . 30505 1 245 . 1 1 26 26 GLN H H 1 8.509 0.004 . 1 . . 129 . A 26 GLN H . 30505 1 246 . 1 1 26 26 GLN HA H 1 4.455 0.003 . 1 . . 497 . A 26 GLN HA . 30505 1 247 . 1 1 26 26 GLN HB2 H 1 1.948 0.006 . 2 . . 498 . A 26 GLN HB2 . 30505 1 248 . 1 1 26 26 GLN HB3 H 1 2.058 0.006 . 2 . . 499 . A 26 GLN HB3 . 30505 1 249 . 1 1 26 26 GLN HG2 H 1 2.324 0.004 . 1 . . 500 . A 26 GLN HG2 . 30505 1 250 . 1 1 26 26 GLN HE21 H 1 7.529 0.007 . 1 . . 59 . A 26 GLN HE21 . 30505 1 251 . 1 1 26 26 GLN HE22 H 1 6.849 0.001 . 1 . . 65 . A 26 GLN HE22 . 30505 1 252 . 1 1 26 26 GLN C C 13 175.465 . . 1 . . 168 . A 26 GLN C . 30505 1 253 . 1 1 26 26 GLN CA C 13 55.201 0.035 . 1 . . 170 . A 26 GLN CA . 30505 1 254 . 1 1 26 26 GLN CB C 13 29.683 0.04 . 1 . . 169 . A 26 GLN CB . 30505 1 255 . 1 1 26 26 GLN CG C 13 33.847 0.028 . 1 . . 496 . A 26 GLN CG . 30505 1 256 . 1 1 26 26 GLN N N 15 125.121 0.085 . 1 . . 130 . A 26 GLN N . 30505 1 257 . 1 1 26 26 GLN NE2 N 15 112.249 0.083 . 1 . . 60 . A 26 GLN NE2 . 30505 1 258 . 1 1 27 27 LYS H H 1 8.519 0.002 . 1 . . 9 . A 27 LYS H . 30505 1 259 . 1 1 27 27 LYS HA H 1 4.356 0.004 . 1 . . 848 . A 27 LYS HA . 30505 1 260 . 1 1 27 27 LYS HB2 H 1 1.811 0.008 . 2 . . 850 . A 27 LYS HB2 . 30505 1 261 . 1 1 27 27 LYS HB3 H 1 1.713 0.004 . 2 . . 851 . A 27 LYS HB3 . 30505 1 262 . 1 1 27 27 LYS HG2 H 1 1.388 0.008 . 1 . . 852 . A 27 LYS HG2 . 30505 1 263 . 1 1 27 27 LYS HD2 H 1 1.617 0.003 . 1 . . 853 . A 27 LYS HD2 . 30505 1 264 . 1 1 27 27 LYS HE2 H 1 2.890 0.002 . 1 . . 849 . A 27 LYS HE2 . 30505 1 265 . 1 1 27 27 LYS C C 13 176.427 0.021 . 1 . . 166 . A 27 LYS C . 30505 1 266 . 1 1 27 27 LYS CA C 13 56.129 0.048 . 1 . . 164 . A 27 LYS CA . 30505 1 267 . 1 1 27 27 LYS CB C 13 33.448 0.024 . 1 . . 165 . A 27 LYS CB . 30505 1 268 . 1 1 27 27 LYS CG C 13 24.778 0.081 . 1 . . 847 . A 27 LYS CG . 30505 1 269 . 1 1 27 27 LYS CD C 13 29.106 0.077 . 1 . . 846 . A 27 LYS CD . 30505 1 270 . 1 1 27 27 LYS CE C 13 41.806 0.032 . 1 . . 845 . A 27 LYS CE . 30505 1 271 . 1 1 27 27 LYS N N 15 124.819 0.077 . 1 . . 10 . A 27 LYS N . 30505 1 272 . 1 1 28 28 SER H H 1 8.602 0.008 . 1 . . 105 . A 28 SER H . 30505 1 273 . 1 1 28 28 SER HA H 1 4.557 0.006 . 1 . . 612 . A 28 SER HA . 30505 1 274 . 1 1 28 28 SER HB2 H 1 3.885 0.015 . 1 . . 611 . A 28 SER HB2 . 30505 1 275 . 1 1 28 28 SER C C 13 174.872 0.02 . 1 . . 167 . A 28 SER C . 30505 1 276 . 1 1 28 28 SER CA C 13 58.304 0.023 . 1 . . 162 . A 28 SER CA . 30505 1 277 . 1 1 28 28 SER CB C 13 63.888 0.009 . 1 . . 163 . A 28 SER CB . 30505 1 278 . 1 1 28 28 SER N N 15 117.622 0.052 . 1 . . 106 . A 28 SER N . 30505 1 279 . 1 1 29 29 THR H H 1 8.316 0.002 . 1 . . 119 . A 29 THR H . 30505 1 280 . 1 1 29 29 THR HA H 1 4.394 0.003 . 1 . . 631 . A 29 THR HA . 30505 1 281 . 1 1 29 29 THR HB H 1 4.311 0.005 . 1 . . 630 . A 29 THR HB . 30505 1 282 . 1 1 29 29 THR HG21 H 1 1.204 0.005 . 1 . . 629 . A 29 THR HG21 . 30505 1 283 . 1 1 29 29 THR HG22 H 1 1.204 0.005 . 1 . . 629 . A 29 THR HG22 . 30505 1 284 . 1 1 29 29 THR HG23 H 1 1.204 0.005 . 1 . . 629 . A 29 THR HG23 . 30505 1 285 . 1 1 29 29 THR C C 13 175.196 0.001 . 1 . . 171 . A 29 THR C . 30505 1 286 . 1 1 29 29 THR CA C 13 61.964 0.057 . 1 . . 161 . A 29 THR CA . 30505 1 287 . 1 1 29 29 THR CB C 13 69.887 0.02 . 1 . . 160 . A 29 THR CB . 30505 1 288 . 1 1 29 29 THR CG2 C 13 21.662 0.014 . 1 . . 628 . A 29 THR CG2 . 30505 1 289 . 1 1 29 29 THR N N 15 115.272 0.054 . 1 . . 120 . A 29 THR N . 30505 1 290 . 1 1 30 30 GLY H H 1 8.427 0.003 . 1 . . 31 . A 30 GLY H . 30505 1 291 . 1 1 30 30 GLY HA2 H 1 3.967 0.01 . 2 . . 556 . A 30 GLY HA2 . 30505 1 292 . 1 1 30 30 GLY HA3 H 1 4.025 0.011 . 2 . . 557 . A 30 GLY HA3 . 30505 1 293 . 1 1 30 30 GLY C C 13 174.363 . . 1 . . 172 . A 30 GLY C . 30505 1 294 . 1 1 30 30 GLY CA C 13 45.406 0.048 . 1 . . 173 . A 30 GLY CA . 30505 1 295 . 1 1 30 30 GLY N N 15 110.922 0.045 . 1 . . 32 . A 30 GLY N . 30505 1 296 . 1 1 31 31 GLU H H 1 8.323 0.002 . 1 . . 47 . A 31 GLU H . 30505 1 297 . 1 1 31 31 GLU HA H 1 4.286 0.003 . 1 . . 524 . A 31 GLU HA . 30505 1 298 . 1 1 31 31 GLU HB2 H 1 1.935 0.002 . 2 . . 521 . A 31 GLU HB2 . 30505 1 299 . 1 1 31 31 GLU HB3 H 1 2.072 0.002 . 2 . . 522 . A 31 GLU HB3 . 30505 1 300 . 1 1 31 31 GLU HG2 H 1 2.253 0.002 . 1 . . 523 . A 31 GLU HG2 . 30505 1 301 . 1 1 31 31 GLU C C 13 176.965 0.037 . 1 . . 176 . A 31 GLU C . 30505 1 302 . 1 1 31 31 GLU CA C 13 56.932 0.045 . 1 . . 175 . A 31 GLU CA . 30505 1 303 . 1 1 31 31 GLU CB C 13 30.277 0.06 . 1 . . 174 . A 31 GLU CB . 30505 1 304 . 1 1 31 31 GLU CG C 13 36.357 0.052 . 1 . . 520 . A 31 GLU CG . 30505 1 305 . 1 1 31 31 GLU N N 15 120.733 0.022 . 1 . . 48 . A 31 GLU N . 30505 1 306 . 1 1 32 32 GLU H H 1 8.622 0.002 . 1 . . 41 . A 32 GLU H . 30505 1 307 . 1 1 32 32 GLU HA H 1 4.279 0.006 . 1 . . 526 . A 32 GLU HA . 30505 1 308 . 1 1 32 32 GLU HB2 H 1 1.986 0.008 . 2 . . 527 . A 32 GLU HB2 . 30505 1 309 . 1 1 32 32 GLU HB3 H 1 2.085 0.002 . 2 . . 528 . A 32 GLU HB3 . 30505 1 310 . 1 1 32 32 GLU HG2 H 1 2.279 0.002 . 1 . . 529 . A 32 GLU HG2 . 30505 1 311 . 1 1 32 32 GLU C C 13 176.833 0.02 . 1 . . 179 . A 32 GLU C . 30505 1 312 . 1 1 32 32 GLU CA C 13 57.096 0.083 . 1 . . 177 . A 32 GLU CA . 30505 1 313 . 1 1 32 32 GLU CB C 13 29.876 0.042 . 1 . . 178 . A 32 GLU CB . 30505 1 314 . 1 1 32 32 GLU CG C 13 36.294 0.006 . 1 . . 525 . A 32 GLU CG . 30505 1 315 . 1 1 32 32 GLU N N 15 121.613 0.034 . 1 . . 42 . A 32 GLU N . 30505 1 316 . 1 1 33 33 SER H H 1 8.291 0.004 . 1 . . 181 . A 33 SER H . 30505 1 317 . 1 1 33 33 SER HA H 1 4.398 0.003 . 1 . . 613 . A 33 SER HA . 30505 1 318 . 1 1 33 33 SER HB2 H 1 3.914 0.016 . 2 . . 614 . A 33 SER HB2 . 30505 1 319 . 1 1 33 33 SER HB3 H 1 3.882 0.012 . 2 . . 615 . A 33 SER HB3 . 30505 1 320 . 1 1 33 33 SER C C 13 175.266 0.023 . 1 . . 184 . A 33 SER C . 30505 1 321 . 1 1 33 33 SER CA C 13 58.942 0.022 . 1 . . 183 . A 33 SER CA . 30505 1 322 . 1 1 33 33 SER CB C 13 63.859 0.015 . 1 . . 180 . A 33 SER CB . 30505 1 323 . 1 1 33 33 SER N N 15 116.318 0.066 . 1 . . 182 . A 33 SER N . 30505 1 324 . 1 1 34 34 GLY H H 1 8.366 0.002 . 1 . . 2 . A 34 GLY H . 30505 1 325 . 1 1 34 34 GLY HA2 H 1 3.957 0.009 . 1 . . 558 . A 34 GLY HA2 . 30505 1 326 . 1 1 34 34 GLY C C 13 174.144 0.03 . 1 . . 186 . A 34 GLY C . 30505 1 327 . 1 1 34 34 GLY CA C 13 45.579 0.039 . 1 . . 185 . A 34 GLY CA . 30505 1 328 . 1 1 34 34 GLY N N 15 110.627 0.043 . 1 . . 22 . A 34 GLY N . 30505 1 329 . 1 1 35 35 LEU H H 1 7.921 0.003 . 1 . . 3 . A 35 LEU H . 30505 1 330 . 1 1 35 35 LEU HA H 1 4.313 0.013 . 1 . . 766 . A 35 LEU HA . 30505 1 331 . 1 1 35 35 LEU HB2 H 1 1.566 0.013 . 1 . . 767 . A 35 LEU HB2 . 30505 1 332 . 1 1 35 35 LEU HG H 1 1.554 0.008 . 1 . . 768 . A 35 LEU HG . 30505 1 333 . 1 1 35 35 LEU HD11 H 1 0.888 0.009 . 2 . . 769 . A 35 LEU HD11 . 30505 1 334 . 1 1 35 35 LEU HD12 H 1 0.888 0.009 . 2 . . 769 . A 35 LEU HD12 . 30505 1 335 . 1 1 35 35 LEU HD13 H 1 0.888 0.009 . 2 . . 769 . A 35 LEU HD13 . 30505 1 336 . 1 1 35 35 LEU HD21 H 1 0.834 0.004 . 2 . . 770 . A 35 LEU HD21 . 30505 1 337 . 1 1 35 35 LEU HD22 H 1 0.834 0.004 . 2 . . 770 . A 35 LEU HD22 . 30505 1 338 . 1 1 35 35 LEU HD23 H 1 0.834 0.004 . 2 . . 770 . A 35 LEU HD23 . 30505 1 339 . 1 1 35 35 LEU C C 13 177.162 0.027 . 1 . . 420 . A 35 LEU C . 30505 1 340 . 1 1 35 35 LEU CA C 13 55.258 0.044 . 1 . . 188 . A 35 LEU CA . 30505 1 341 . 1 1 35 35 LEU CB C 13 42.440 0.049 . 1 . . 189 . A 35 LEU CB . 30505 1 342 . 1 1 35 35 LEU CG C 13 26.921 0.019 . 1 . . 763 . A 35 LEU CG . 30505 1 343 . 1 1 35 35 LEU CD1 C 13 24.963 0.023 . 2 . . 764 . A 35 LEU CD1 . 30505 1 344 . 1 1 35 35 LEU CD2 C 13 23.480 0.059 . 2 . . 765 . A 35 LEU CD2 . 30505 1 345 . 1 1 35 35 LEU N N 15 121.000 0.057 . 1 . . 4 . A 35 LEU N . 30505 1 346 . 1 1 36 36 LEU H H 1 8.083 0.003 . 1 . . 421 . A 36 LEU H . 30505 1 347 . 1 1 36 36 LEU HA H 1 4.311 0.005 . 1 . . 774 . A 36 LEU HA . 30505 1 348 . 1 1 36 36 LEU HB2 H 1 1.494 0.006 . 2 . . 912 . A 36 LEU HB2 . 30505 1 349 . 1 1 36 36 LEU HB3 H 1 1.583 0.003 . 2 . . 913 . A 36 LEU HB3 . 30505 1 350 . 1 1 36 36 LEU HG H 1 1.599 . . 1 . . 919 . A 36 LEU HG . 30505 1 351 . 1 1 36 36 LEU HD11 H 1 0.829 0.002 . 2 . . 910 . A 36 LEU HD11 . 30505 1 352 . 1 1 36 36 LEU HD12 H 1 0.829 0.002 . 2 . . 910 . A 36 LEU HD12 . 30505 1 353 . 1 1 36 36 LEU HD13 H 1 0.829 0.002 . 2 . . 910 . A 36 LEU HD13 . 30505 1 354 . 1 1 36 36 LEU HD21 H 1 0.899 0.001 . 2 . . 911 . A 36 LEU HD21 . 30505 1 355 . 1 1 36 36 LEU HD22 H 1 0.899 0.001 . 2 . . 911 . A 36 LEU HD22 . 30505 1 356 . 1 1 36 36 LEU HD23 H 1 0.899 0.001 . 2 . . 911 . A 36 LEU HD23 . 30505 1 357 . 1 1 36 36 LEU C C 13 176.960 0.019 . 1 . . 187 . A 36 LEU C . 30505 1 358 . 1 1 36 36 LEU CA C 13 55.171 0.042 . 1 . . 208 . A 36 LEU CA . 30505 1 359 . 1 1 36 36 LEU CB C 13 42.411 0.028 . 1 . . 207 . A 36 LEU CB . 30505 1 360 . 1 1 36 36 LEU CG C 13 26.929 . . 1 . . 771 . A 36 LEU CG . 30505 1 361 . 1 1 36 36 LEU CD1 C 13 23.589 0.001 . 2 . . 773 . A 36 LEU CD1 . 30505 1 362 . 1 1 36 36 LEU CD2 C 13 24.864 0.086 . 2 . . 772 . A 36 LEU CD2 . 30505 1 363 . 1 1 36 36 LEU N N 15 121.549 0.019 . 1 . . 422 . A 36 LEU N . 30505 1 364 . 1 1 37 37 HIS H H 1 8.409 0.003 . 1 . . 94 . A 37 HIS H . 30505 1 365 . 1 1 37 37 HIS HA H 1 4.758 0.012 . 1 . . 569 . A 37 HIS HA . 30505 1 366 . 1 1 37 37 HIS HB2 H 1 3.143 0.003 . 2 . . 567 . A 37 HIS HB2 . 30505 1 367 . 1 1 37 37 HIS HB3 H 1 3.257 0.001 . 2 . . 568 . A 37 HIS HB3 . 30505 1 368 . 1 1 37 37 HIS HD2 H 1 7.196 0.008 . 1 . . 899 . A 37 HIS HD2 . 30505 1 369 . 1 1 37 37 HIS HE1 H 1 8.337 . . 1 . . 897 . A 37 HIS HE1 . 30505 1 370 . 1 1 37 37 HIS C C 13 174.893 0.033 . 1 . . 204 . A 37 HIS C . 30505 1 371 . 1 1 37 37 HIS CA C 13 55.493 0.039 . 1 . . 206 . A 37 HIS CA . 30505 1 372 . 1 1 37 37 HIS CB C 13 29.632 0.067 . 1 . . 205 . A 37 HIS CB . 30505 1 373 . 1 1 37 37 HIS CD2 C 13 120.149 . . 1 . . 900 . A 37 HIS CD2 . 30505 1 374 . 1 1 37 37 HIS CE1 C 13 137.131 . . 1 . . 898 . A 37 HIS CE1 . 30505 1 375 . 1 1 37 37 HIS N N 15 119.596 0.015 . 1 . . 95 . A 37 HIS N . 30505 1 376 . 1 1 38 38 THR H H 1 8.156 0.004 . 1 . . 209 . A 38 THR H . 30505 1 377 . 1 1 38 38 THR HA H 1 4.332 0.005 . 1 . . 633 . A 38 THR HA . 30505 1 378 . 1 1 38 38 THR HB H 1 4.240 0.009 . 1 . . 632 . A 38 THR HB . 30505 1 379 . 1 1 38 38 THR HG21 H 1 1.173 0.005 . 1 . . 634 . A 38 THR HG21 . 30505 1 380 . 1 1 38 38 THR HG22 H 1 1.173 0.005 . 1 . . 634 . A 38 THR HG22 . 30505 1 381 . 1 1 38 38 THR HG23 H 1 1.173 0.005 . 1 . . 634 . A 38 THR HG23 . 30505 1 382 . 1 1 38 38 THR C C 13 176.198 . . 1 . . 213 . A 38 THR C . 30505 1 383 . 1 1 38 38 THR CA C 13 62.099 0.068 . 1 . . 212 . A 38 THR CA . 30505 1 384 . 1 1 38 38 THR CB C 13 69.785 0.033 . 1 . . 211 . A 38 THR CB . 30505 1 385 . 1 1 38 38 THR CG2 C 13 21.619 0.038 . 1 . . 635 . A 38 THR CG2 . 30505 1 386 . 1 1 38 38 THR N N 15 115.084 0.053 . 1 . . 210 . A 38 THR N . 30505 1 387 . 1 1 39 39 GLY H H 1 8.419 0.004 . 1 . . 316 . A 39 GLY H . 30505 1 388 . 1 1 39 39 GLY HA2 H 1 3.935 0.002 . 2 . . 559 . A 39 GLY HA2 . 30505 1 389 . 1 1 39 39 GLY HA3 H 1 4.018 0.003 . 2 . . 560 . A 39 GLY HA3 . 30505 1 390 . 1 1 39 39 GLY C C 13 173.756 0.0 . 1 . . 378 . A 39 GLY C . 30505 1 391 . 1 1 39 39 GLY CA C 13 45.310 0.026 . 1 . . 379 . A 39 GLY CA . 30505 1 392 . 1 1 39 39 GLY N N 15 110.955 0.026 . 1 . . 317 . A 39 GLY N . 30505 1 393 . 1 1 40 40 ASP H H 1 8.211 0.005 . 1 . . 78 . A 40 ASP H . 30505 1 394 . 1 1 40 40 ASP HA H 1 4.627 0.004 . 1 . . 463 . A 40 ASP HA . 30505 1 395 . 1 1 40 40 ASP HB2 H 1 2.596 0.004 . 2 . . 461 . A 40 ASP HB2 . 30505 1 396 . 1 1 40 40 ASP HB3 H 1 2.684 0.004 . 2 . . 462 . A 40 ASP HB3 . 30505 1 397 . 1 1 40 40 ASP C C 13 176.240 . . 1 . . 377 . A 40 ASP C . 30505 1 398 . 1 1 40 40 ASP CA C 13 54.526 0.019 . 1 . . 375 . A 40 ASP CA . 30505 1 399 . 1 1 40 40 ASP CB C 13 41.312 0.098 . 1 . . 376 . A 40 ASP CB . 30505 1 400 . 1 1 40 40 ASP N N 15 120.555 0.028 . 1 . . 79 . A 40 ASP N . 30505 1 401 . 1 1 41 41 VAL H H 1 8.053 0.002 . 1 . . 127 . A 41 VAL H . 30505 1 402 . 1 1 41 41 VAL HA H 1 4.083 0.005 . 1 . . 663 . A 41 VAL HA . 30505 1 403 . 1 1 41 41 VAL HB H 1 2.064 0.003 . 1 . . 664 . A 41 VAL HB . 30505 1 404 . 1 1 41 41 VAL HG11 H 1 0.905 0.003 . 2 . . 665 . A 41 VAL HG11 . 30505 1 405 . 1 1 41 41 VAL HG12 H 1 0.905 0.003 . 2 . . 665 . A 41 VAL HG12 . 30505 1 406 . 1 1 41 41 VAL HG13 H 1 0.905 0.003 . 2 . . 665 . A 41 VAL HG13 . 30505 1 407 . 1 1 41 41 VAL HG21 H 1 0.898 0.007 . 2 . . 666 . A 41 VAL HG21 . 30505 1 408 . 1 1 41 41 VAL HG22 H 1 0.898 0.007 . 2 . . 666 . A 41 VAL HG22 . 30505 1 409 . 1 1 41 41 VAL HG23 H 1 0.898 0.007 . 2 . . 666 . A 41 VAL HG23 . 30505 1 410 . 1 1 41 41 VAL C C 13 176.082 0.016 . 1 . . 387 . A 41 VAL C . 30505 1 411 . 1 1 41 41 VAL CA C 13 62.459 0.033 . 1 . . 380 . A 41 VAL CA . 30505 1 412 . 1 1 41 41 VAL CB C 13 32.708 0.024 . 1 . . 385 . A 41 VAL CB . 30505 1 413 . 1 1 41 41 VAL CG1 C 13 20.447 0.047 . 2 . . 661 . A 41 VAL CG1 . 30505 1 414 . 1 1 41 41 VAL CG2 C 13 21.323 0.0 . 2 . . 662 . A 41 VAL CG2 . 30505 1 415 . 1 1 41 41 VAL N N 15 119.841 0.036 . 1 . . 128 . A 41 VAL N . 30505 1 416 . 1 1 42 42 LEU H H 1 8.283 0.004 . 1 . . 109 . A 42 LEU H . 30505 1 417 . 1 1 42 42 LEU HA H 1 4.343 0.006 . 1 . . 778 . A 42 LEU HA . 30505 1 418 . 1 1 42 42 LEU HB2 H 1 1.608 0.015 . 2 . . 779 . A 42 LEU HB2 . 30505 1 419 . 1 1 42 42 LEU HB3 H 1 1.561 0.005 . 2 . . 780 . A 42 LEU HB3 . 30505 1 420 . 1 1 42 42 LEU HG H 1 1.584 0.007 . 1 . . 781 . A 42 LEU HG . 30505 1 421 . 1 1 42 42 LEU HD11 H 1 0.840 0.004 . 2 . . 782 . A 42 LEU HD11 . 30505 1 422 . 1 1 42 42 LEU HD12 H 1 0.840 0.004 . 2 . . 782 . A 42 LEU HD12 . 30505 1 423 . 1 1 42 42 LEU HD13 H 1 0.840 0.004 . 2 . . 782 . A 42 LEU HD13 . 30505 1 424 . 1 1 42 42 LEU HD21 H 1 0.839 0.002 . 2 . . 783 . A 42 LEU HD21 . 30505 1 425 . 1 1 42 42 LEU HD22 H 1 0.839 0.002 . 2 . . 783 . A 42 LEU HD22 . 30505 1 426 . 1 1 42 42 LEU HD23 H 1 0.839 0.002 . 2 . . 783 . A 42 LEU HD23 . 30505 1 427 . 1 1 42 42 LEU C C 13 176.879 0.034 . 1 . . 386 . A 42 LEU C . 30505 1 428 . 1 1 42 42 LEU CA C 13 55.170 0.046 . 1 . . 383 . A 42 LEU CA . 30505 1 429 . 1 1 42 42 LEU CB C 13 42.359 0.048 . 1 . . 384 . A 42 LEU CB . 30505 1 430 . 1 1 42 42 LEU CG C 13 26.996 0.058 . 1 . . 775 . A 42 LEU CG . 30505 1 431 . 1 1 42 42 LEU CD1 C 13 24.903 0.017 . 2 . . 776 . A 42 LEU CD1 . 30505 1 432 . 1 1 42 42 LEU CD2 C 13 23.503 0.006 . 2 . . 777 . A 42 LEU CD2 . 30505 1 433 . 1 1 42 42 LEU N N 15 125.346 0.073 . 1 . . 110 . A 42 LEU N . 30505 1 434 . 1 1 43 43 ASP H H 1 8.247 0.002 . 1 . . 15 . A 43 ASP H . 30505 1 435 . 1 1 43 43 ASP HA H 1 4.583 0.009 . 1 . . 460 . A 43 ASP HA . 30505 1 436 . 1 1 43 43 ASP HB2 H 1 2.608 0.006 . 2 . . 458 . A 43 ASP HB2 . 30505 1 437 . 1 1 43 43 ASP HB3 H 1 2.669 0.013 . 2 . . 459 . A 43 ASP HB3 . 30505 1 438 . 1 1 43 43 ASP C C 13 175.790 0.034 . 1 . . 389 . A 43 ASP C . 30505 1 439 . 1 1 43 43 ASP CA C 13 54.515 0.026 . 1 . . 388 . A 43 ASP CA . 30505 1 440 . 1 1 43 43 ASP CB C 13 41.151 0.046 . 1 . . 390 . A 43 ASP CB . 30505 1 441 . 1 1 43 43 ASP N N 15 120.852 0.024 . 1 . . 16 . A 43 ASP N . 30505 1 442 . 1 1 44 44 GLN H H 1 8.054 0.005 . 1 . . 382 . A 44 GLN H . 30505 1 443 . 1 1 44 44 GLN HA H 1 4.576 0.004 . 1 . . 502 . A 44 GLN HA . 30505 1 444 . 1 1 44 44 GLN HB2 H 1 1.938 0.008 . 2 . . 503 . A 44 GLN HB2 . 30505 1 445 . 1 1 44 44 GLN HB3 H 1 1.892 0.007 . 2 . . 506 . A 44 GLN HB3 . 30505 1 446 . 1 1 44 44 GLN HG2 H 1 2.200 0.006 . 2 . . 504 . A 44 GLN HG2 . 30505 1 447 . 1 1 44 44 GLN HG3 H 1 2.292 0.003 . 2 . . 505 . A 44 GLN HG3 . 30505 1 448 . 1 1 44 44 GLN HE21 H 1 7.493 0.008 . 1 . . 428 . A 44 GLN HE21 . 30505 1 449 . 1 1 44 44 GLN HE22 H 1 6.854 0.002 . 1 . . 507 . A 44 GLN HE22 . 30505 1 450 . 1 1 44 44 GLN C C 13 175.186 0.02 . 1 . . 391 . A 44 GLN C . 30505 1 451 . 1 1 44 44 GLN CA C 13 55.418 0.036 . 1 . . 392 . A 44 GLN CA . 30505 1 452 . 1 1 44 44 GLN CB C 13 30.550 0.053 . 1 . . 393 . A 44 GLN CB . 30505 1 453 . 1 1 44 44 GLN CG C 13 33.967 0.059 . 1 . . 501 . A 44 GLN CG . 30505 1 454 . 1 1 44 44 GLN N N 15 119.827 0.035 . 1 . . 381 . A 44 GLN N . 30505 1 455 . 1 1 44 44 GLN NE2 N 15 111.926 0.039 . 1 . . 429 . A 44 GLN NE2 . 30505 1 456 . 1 1 45 45 VAL H H 1 8.328 0.003 . 1 . . 86 . A 45 VAL H . 30505 1 457 . 1 1 45 45 VAL HA H 1 4.147 0.004 . 1 . . 668 . A 45 VAL HA . 30505 1 458 . 1 1 45 45 VAL HB H 1 2.144 0.004 . 1 . . 667 . A 45 VAL HB . 30505 1 459 . 1 1 45 45 VAL HG11 H 1 0.953 0.007 . 2 . . 669 . A 45 VAL HG11 . 30505 1 460 . 1 1 45 45 VAL HG12 H 1 0.953 0.007 . 2 . . 669 . A 45 VAL HG12 . 30505 1 461 . 1 1 45 45 VAL HG13 H 1 0.953 0.007 . 2 . . 669 . A 45 VAL HG13 . 30505 1 462 . 1 1 45 45 VAL HG21 H 1 0.919 0.009 . 2 . . 670 . A 45 VAL HG21 . 30505 1 463 . 1 1 45 45 VAL HG22 H 1 0.919 0.009 . 2 . . 670 . A 45 VAL HG22 . 30505 1 464 . 1 1 45 45 VAL HG23 H 1 0.919 0.009 . 2 . . 670 . A 45 VAL HG23 . 30505 1 465 . 1 1 45 45 VAL C C 13 174.585 0.03 . 1 . . 396 . A 45 VAL C . 30505 1 466 . 1 1 45 45 VAL CA C 13 62.586 0.042 . 1 . . 394 . A 45 VAL CA . 30505 1 467 . 1 1 45 45 VAL CB C 13 32.836 0.031 . 1 . . 395 . A 45 VAL CB . 30505 1 468 . 1 1 45 45 VAL CG1 C 13 20.887 0.026 . 2 . . 671 . A 45 VAL CG1 . 30505 1 469 . 1 1 45 45 VAL CG2 C 13 21.409 . . 2 . . 672 . A 45 VAL CG2 . 30505 1 470 . 1 1 45 45 VAL N N 15 123.170 0.071 . 1 . . 87 . A 45 VAL N . 30505 1 471 . 1 1 46 46 ALA H H 1 8.667 0.006 . 1 . . 141 . A 46 ALA H . 30505 1 472 . 1 1 46 46 ALA HA H 1 5.623 0.006 . 1 . . 431 . A 46 ALA HA . 30505 1 473 . 1 1 46 46 ALA HB1 H 1 1.215 0.005 . 1 . . 430 . A 46 ALA HB1 . 30505 1 474 . 1 1 46 46 ALA HB2 H 1 1.215 0.005 . 1 . . 430 . A 46 ALA HB2 . 30505 1 475 . 1 1 46 46 ALA HB3 H 1 1.215 0.005 . 1 . . 430 . A 46 ALA HB3 . 30505 1 476 . 1 1 46 46 ALA C C 13 176.920 0.042 . 1 . . 358 . A 46 ALA C . 30505 1 477 . 1 1 46 46 ALA CA C 13 50.355 0.04 . 1 . . 356 . A 46 ALA CA . 30505 1 478 . 1 1 46 46 ALA CB C 13 21.041 0.043 . 1 . . 357 . A 46 ALA CB . 30505 1 479 . 1 1 46 46 ALA N N 15 133.641 0.086 . 1 . . 142 . A 46 ALA N . 30505 1 480 . 1 1 47 47 ILE H H 1 9.180 0.006 . 1 . . 143 . A 47 ILE H . 30505 1 481 . 1 1 47 47 ILE HA H 1 5.337 0.005 . 1 . . 687 . A 47 ILE HA . 30505 1 482 . 1 1 47 47 ILE HB H 1 2.149 0.005 . 1 . . 688 . A 47 ILE HB . 30505 1 483 . 1 1 47 47 ILE HG12 H 1 1.237 0.011 . 2 . . 691 . A 47 ILE HG12 . 30505 1 484 . 1 1 47 47 ILE HG13 H 1 1.141 0.017 . 2 . . 692 . A 47 ILE HG13 . 30505 1 485 . 1 1 47 47 ILE HG21 H 1 0.757 0.005 . 1 . . 689 . A 47 ILE HG21 . 30505 1 486 . 1 1 47 47 ILE HG22 H 1 0.757 0.005 . 1 . . 689 . A 47 ILE HG22 . 30505 1 487 . 1 1 47 47 ILE HG23 H 1 0.757 0.005 . 1 . . 689 . A 47 ILE HG23 . 30505 1 488 . 1 1 47 47 ILE HD11 H 1 0.627 0.005 . 1 . . 690 . A 47 ILE HD11 . 30505 1 489 . 1 1 47 47 ILE HD12 H 1 0.627 0.005 . 1 . . 690 . A 47 ILE HD12 . 30505 1 490 . 1 1 47 47 ILE HD13 H 1 0.627 0.005 . 1 . . 690 . A 47 ILE HD13 . 30505 1 491 . 1 1 47 47 ILE C C 13 174.525 0.05 . 1 . . 359 . A 47 ILE C . 30505 1 492 . 1 1 47 47 ILE CA C 13 59.356 0.037 . 1 . . 355 . A 47 ILE CA . 30505 1 493 . 1 1 47 47 ILE CB C 13 41.736 0.02 . 1 . . 354 . A 47 ILE CB . 30505 1 494 . 1 1 47 47 ILE CG1 C 13 23.779 0.048 . 1 . . 693 . A 47 ILE CG1 . 30505 1 495 . 1 1 47 47 ILE CG2 C 13 17.678 0.031 . 1 . . 686 . A 47 ILE CG2 . 30505 1 496 . 1 1 47 47 ILE CD1 C 13 15.516 0.031 . 1 . . 685 . A 47 ILE CD1 . 30505 1 497 . 1 1 47 47 ILE N N 15 116.796 0.042 . 1 . . 144 . A 47 ILE N . 30505 1 498 . 1 1 48 48 GLN H H 1 8.096 0.014 . 1 . . 158 . A 48 GLN H . 30505 1 499 . 1 1 48 48 GLN HA H 1 4.565 0.007 . 1 . . 509 . A 48 GLN HA . 30505 1 500 . 1 1 48 48 GLN HB2 H 1 1.965 0.003 . 2 . . 511 . A 48 GLN HB2 . 30505 1 501 . 1 1 48 48 GLN HB3 H 1 2.203 0.003 . 2 . . 512 . A 48 GLN HB3 . 30505 1 502 . 1 1 48 48 GLN HG2 H 1 2.375 0.013 . 2 . . 510 . A 48 GLN HG2 . 30505 1 503 . 1 1 48 48 GLN HG3 H 1 2.416 0.011 . 2 . . 513 . A 48 GLN HG3 . 30505 1 504 . 1 1 48 48 GLN HE21 H 1 7.516 0.002 . 1 . . 23 . A 48 GLN HE21 . 30505 1 505 . 1 1 48 48 GLN HE22 H 1 6.916 0.003 . 1 . . 514 . A 48 GLN HE22 . 30505 1 506 . 1 1 48 48 GLN C C 13 175.922 0.004 . 1 . . 360 . A 48 GLN C . 30505 1 507 . 1 1 48 48 GLN CA C 13 56.626 0.027 . 1 . . 362 . A 48 GLN CA . 30505 1 508 . 1 1 48 48 GLN CB C 13 30.658 0.049 . 1 . . 361 . A 48 GLN CB . 30505 1 509 . 1 1 48 48 GLN CG C 13 34.816 0.061 . 1 . . 508 . A 48 GLN CG . 30505 1 510 . 1 1 48 48 GLN N N 15 120.016 0.033 . 1 . . 159 . A 48 GLN N . 30505 1 511 . 1 1 48 48 GLN NE2 N 15 112.367 0.048 . 1 . . 24 . A 48 GLN NE2 . 30505 1 512 . 1 1 49 49 CYS H H 1 8.694 0.004 . 1 . . 100 . A 49 CYS H . 30505 1 513 . 1 1 49 49 CYS HA H 1 5.274 0.003 . 1 . . 478 . A 49 CYS HA . 30505 1 514 . 1 1 49 49 CYS HB2 H 1 3.130 0.005 . 2 . . 479 . A 49 CYS HB2 . 30505 1 515 . 1 1 49 49 CYS HB3 H 1 3.006 0.006 . 2 . . 480 . A 49 CYS HB3 . 30505 1 516 . 1 1 49 49 CYS C C 13 172.861 0.045 . 1 . . 363 . A 49 CYS C . 30505 1 517 . 1 1 49 49 CYS CA C 13 56.748 0.047 . 1 . . 365 . A 49 CYS CA . 30505 1 518 . 1 1 49 49 CYS CB C 13 47.681 0.035 . 1 . . 364 . A 49 CYS CB . 30505 1 519 . 1 1 49 49 CYS N N 15 125.477 0.066 . 1 . . 101 . A 49 CYS N . 30505 1 520 . 1 1 50 50 THR H H 1 8.656 0.005 . 1 . . 149 . A 50 THR H . 30505 1 521 . 1 1 50 50 THR HA H 1 4.501 0.006 . 1 . . 639 . A 50 THR HA . 30505 1 522 . 1 1 50 50 THR HB H 1 4.250 0.003 . 1 . . 638 . A 50 THR HB . 30505 1 523 . 1 1 50 50 THR HG21 H 1 1.242 0.006 . 1 . . 637 . A 50 THR HG21 . 30505 1 524 . 1 1 50 50 THR HG22 H 1 1.242 0.006 . 1 . . 637 . A 50 THR HG22 . 30505 1 525 . 1 1 50 50 THR HG23 H 1 1.242 0.006 . 1 . . 637 . A 50 THR HG23 . 30505 1 526 . 1 1 50 50 THR C C 13 174.259 0.027 . 1 . . 368 . A 50 THR C . 30505 1 527 . 1 1 50 50 THR CA C 13 61.223 0.03 . 1 . . 366 . A 50 THR CA . 30505 1 528 . 1 1 50 50 THR CB C 13 71.210 0.033 . 1 . . 367 . A 50 THR CB . 30505 1 529 . 1 1 50 50 THR CG2 C 13 21.774 0.056 . 1 . . 636 . A 50 THR CG2 . 30505 1 530 . 1 1 50 50 THR N N 15 111.443 0.041 . 1 . . 150 . A 50 THR N . 30505 1 531 . 1 1 51 51 GLN H H 1 8.443 0.007 . 1 . . 49 . A 51 GLN H . 30505 1 532 . 1 1 51 51 GLN HA H 1 4.289 0.008 . 1 . . 516 . A 51 GLN HA . 30505 1 533 . 1 1 51 51 GLN HB2 H 1 2.004 0.004 . 1 . . 517 . A 51 GLN HB2 . 30505 1 534 . 1 1 51 51 GLN HG2 H 1 2.385 0.003 . 1 . . 518 . A 51 GLN HG2 . 30505 1 535 . 1 1 51 51 GLN HE21 H 1 7.693 0.006 . 1 . . 33 . A 51 GLN HE21 . 30505 1 536 . 1 1 51 51 GLN HE22 H 1 6.913 0.006 . 1 . . 519 . A 51 GLN HE22 . 30505 1 537 . 1 1 51 51 GLN C C 13 175.722 0.037 . 1 . . 369 . A 51 GLN C . 30505 1 538 . 1 1 51 51 GLN CA C 13 56.421 0.039 . 1 . . 370 . A 51 GLN CA . 30505 1 539 . 1 1 51 51 GLN CB C 13 29.670 0.025 . 1 . . 371 . A 51 GLN CB . 30505 1 540 . 1 1 51 51 GLN CG C 13 33.993 0.047 . 1 . . 515 . A 51 GLN CG . 30505 1 541 . 1 1 51 51 GLN N N 15 121.519 0.067 . 1 . . 50 . A 51 GLN N . 30505 1 542 . 1 1 51 51 GLN NE2 N 15 112.314 0.055 . 1 . . 34 . A 51 GLN NE2 . 30505 1 543 . 1 1 52 52 ILE H H 1 8.245 0.003 . 1 . . 139 . A 52 ILE H . 30505 1 544 . 1 1 52 52 ILE HA H 1 4.219 0.006 . 1 . . 703 . A 52 ILE HA . 30505 1 545 . 1 1 52 52 ILE HB H 1 1.603 0.004 . 1 . . 704 . A 52 ILE HB . 30505 1 546 . 1 1 52 52 ILE HG12 H 1 0.998 0.005 . 2 . . 708 . A 52 ILE HG12 . 30505 1 547 . 1 1 52 52 ILE HG13 H 1 1.323 0.003 . 2 . . 709 . A 52 ILE HG13 . 30505 1 548 . 1 1 52 52 ILE HG21 H 1 0.781 0.004 . 1 . . 707 . A 52 ILE HG21 . 30505 1 549 . 1 1 52 52 ILE HG22 H 1 0.781 0.004 . 1 . . 707 . A 52 ILE HG22 . 30505 1 550 . 1 1 52 52 ILE HG23 H 1 0.781 0.004 . 1 . . 707 . A 52 ILE HG23 . 30505 1 551 . 1 1 52 52 ILE HD11 H 1 0.696 0.007 . 1 . . 710 . A 52 ILE HD11 . 30505 1 552 . 1 1 52 52 ILE HD12 H 1 0.696 0.007 . 1 . . 710 . A 52 ILE HD12 . 30505 1 553 . 1 1 52 52 ILE HD13 H 1 0.696 0.007 . 1 . . 710 . A 52 ILE HD13 . 30505 1 554 . 1 1 52 52 ILE C C 13 175.690 . . 1 . . 372 . A 52 ILE C . 30505 1 555 . 1 1 52 52 ILE CA C 13 58.827 0.025 . 1 . . 373 . A 52 ILE CA . 30505 1 556 . 1 1 52 52 ILE CB C 13 38.840 0.054 . 1 . . 374 . A 52 ILE CB . 30505 1 557 . 1 1 52 52 ILE CG1 C 13 27.056 0.052 . 1 . . 706 . A 52 ILE CG1 . 30505 1 558 . 1 1 52 52 ILE CG2 C 13 17.411 0.014 . 1 . . 711 . A 52 ILE CG2 . 30505 1 559 . 1 1 52 52 ILE CD1 C 13 13.516 0.043 . 1 . . 705 . A 52 ILE CD1 . 30505 1 560 . 1 1 52 52 ILE N N 15 124.653 0.065 . 1 . . 140 . A 52 ILE N . 30505 1 561 . 1 1 53 53 PRO HA H 1 4.212 0.004 . 1 . . 572 . A 53 PRO HA . 30505 1 562 . 1 1 53 53 PRO HB2 H 1 1.709 0.006 . 2 . . 573 . A 53 PRO HB2 . 30505 1 563 . 1 1 53 53 PRO HB3 H 1 1.945 0.004 . 2 . . 574 . A 53 PRO HB3 . 30505 1 564 . 1 1 53 53 PRO HG2 H 1 1.462 0.009 . 2 . . 575 . A 53 PRO HG2 . 30505 1 565 . 1 1 53 53 PRO HG3 H 1 1.637 0.004 . 2 . . 576 . A 53 PRO HG3 . 30505 1 566 . 1 1 53 53 PRO HD2 H 1 3.052 0.012 . 1 . . 604 . A 53 PRO HD2 . 30505 1 567 . 1 1 53 53 PRO C C 13 176.102 . . 1 . . 426 . A 53 PRO C . 30505 1 568 . 1 1 53 53 PRO CA C 13 62.914 0.036 . 1 . . 427 . A 53 PRO CA . 30505 1 569 . 1 1 53 53 PRO CB C 13 31.907 0.066 . 1 . . 423 . A 53 PRO CB . 30505 1 570 . 1 1 53 53 PRO CG C 13 27.238 0.053 . 1 . . 571 . A 53 PRO CG . 30505 1 571 . 1 1 53 53 PRO CD C 13 50.490 0.05 . 1 . . 570 . A 53 PRO CD . 30505 1 572 . 1 1 54 54 LEU H H 1 8.167 0.007 . 1 . . 424 . A 54 LEU H . 30505 1 573 . 1 1 54 54 LEU HA H 1 4.235 0.004 . 1 . . 786 . A 54 LEU HA . 30505 1 574 . 1 1 54 54 LEU HB2 H 1 1.541 0.007 . 1 . . 788 . A 54 LEU HB2 . 30505 1 575 . 1 1 54 54 LEU HG H 1 1.555 0.016 . 1 . . 793 . A 54 LEU HG . 30505 1 576 . 1 1 54 54 LEU HD11 H 1 0.830 0.006 . 2 . . 787 . A 54 LEU HD11 . 30505 1 577 . 1 1 54 54 LEU HD12 H 1 0.830 0.006 . 2 . . 787 . A 54 LEU HD12 . 30505 1 578 . 1 1 54 54 LEU HD13 H 1 0.830 0.006 . 2 . . 787 . A 54 LEU HD13 . 30505 1 579 . 1 1 54 54 LEU HD21 H 1 0.815 0.016 . 2 . . 914 . A 54 LEU HD21 . 30505 1 580 . 1 1 54 54 LEU HD22 H 1 0.815 0.016 . 2 . . 914 . A 54 LEU HD22 . 30505 1 581 . 1 1 54 54 LEU HD23 H 1 0.815 0.016 . 2 . . 914 . A 54 LEU HD23 . 30505 1 582 . 1 1 54 54 LEU C C 13 177.024 0.036 . 1 . . 414 . A 54 LEU C . 30505 1 583 . 1 1 54 54 LEU CA C 13 55.172 0.015 . 1 . . 415 . A 54 LEU CA . 30505 1 584 . 1 1 54 54 LEU CB C 13 42.336 0.05 . 1 . . 416 . A 54 LEU CB . 30505 1 585 . 1 1 54 54 LEU CG C 13 26.972 0.043 . 1 . . 784 . A 54 LEU CG . 30505 1 586 . 1 1 54 54 LEU CD1 C 13 24.790 0.032 . 2 . . 785 . A 54 LEU CD1 . 30505 1 587 . 1 1 54 54 LEU CD2 C 13 23.630 0.007 . 2 . . 915 . A 54 LEU CD2 . 30505 1 588 . 1 1 54 54 LEU N N 15 121.450 0.032 . 1 . . 425 . A 54 LEU N . 30505 1 589 . 1 1 55 55 LEU H H 1 7.630 0.004 . 1 . . 76 . A 55 LEU H . 30505 1 590 . 1 1 55 55 LEU HA H 1 4.387 0.004 . 1 . . 792 . A 55 LEU HA . 30505 1 591 . 1 1 55 55 LEU HB2 H 1 1.543 0.004 . 1 . . 791 . A 55 LEU HB2 . 30505 1 592 . 1 1 55 55 LEU HG H 1 1.539 0.003 . 1 . . 916 . A 55 LEU HG . 30505 1 593 . 1 1 55 55 LEU HD11 H 1 0.865 0.005 . 2 . . 794 . A 55 LEU HD11 . 30505 1 594 . 1 1 55 55 LEU HD12 H 1 0.865 0.005 . 2 . . 794 . A 55 LEU HD12 . 30505 1 595 . 1 1 55 55 LEU HD13 H 1 0.865 0.005 . 2 . . 794 . A 55 LEU HD13 . 30505 1 596 . 1 1 55 55 LEU HD21 H 1 0.851 0.011 . 2 . . 795 . A 55 LEU HD21 . 30505 1 597 . 1 1 55 55 LEU HD22 H 1 0.851 0.011 . 2 . . 795 . A 55 LEU HD22 . 30505 1 598 . 1 1 55 55 LEU HD23 H 1 0.851 0.011 . 2 . . 795 . A 55 LEU HD23 . 30505 1 599 . 1 1 55 55 LEU C C 13 176.265 0.013 . 1 . . 349 . A 55 LEU C . 30505 1 600 . 1 1 55 55 LEU CA C 13 54.464 0.081 . 1 . . 347 . A 55 LEU CA . 30505 1 601 . 1 1 55 55 LEU CB C 13 43.018 0.057 . 1 . . 348 . A 55 LEU CB . 30505 1 602 . 1 1 55 55 LEU CG C 13 26.942 0.044 . 1 . . 789 . A 55 LEU CG . 30505 1 603 . 1 1 55 55 LEU CD1 C 13 25.247 0.02 . 2 . . 790 . A 55 LEU CD1 . 30505 1 604 . 1 1 55 55 LEU CD2 C 13 23.322 0.009 . 2 . . 796 . A 55 LEU CD2 . 30505 1 605 . 1 1 55 55 LEU N N 15 121.261 0.031 . 1 . . 77 . A 55 LEU N . 30505 1 606 . 1 1 56 56 ILE H H 1 7.917 0.002 . 1 . . 133 . A 56 ILE H . 30505 1 607 . 1 1 56 56 ILE HA H 1 4.154 0.003 . 1 . . 697 . A 56 ILE HA . 30505 1 608 . 1 1 56 56 ILE HB H 1 1.824 0.006 . 1 . . 698 . A 56 ILE HB . 30505 1 609 . 1 1 56 56 ILE HG12 H 1 1.429 0.005 . 2 . . 699 . A 56 ILE HG12 . 30505 1 610 . 1 1 56 56 ILE HG13 H 1 1.153 0.005 . 2 . . 700 . A 56 ILE HG13 . 30505 1 611 . 1 1 56 56 ILE HG21 H 1 0.868 0.011 . 1 . . 701 . A 56 ILE HG21 . 30505 1 612 . 1 1 56 56 ILE HG22 H 1 0.868 0.011 . 1 . . 701 . A 56 ILE HG22 . 30505 1 613 . 1 1 56 56 ILE HG23 H 1 0.868 0.011 . 1 . . 701 . A 56 ILE HG23 . 30505 1 614 . 1 1 56 56 ILE HD11 H 1 0.837 0.003 . 1 . . 702 . A 56 ILE HD11 . 30505 1 615 . 1 1 56 56 ILE HD12 H 1 0.837 0.003 . 1 . . 702 . A 56 ILE HD12 . 30505 1 616 . 1 1 56 56 ILE HD13 H 1 0.837 0.003 . 1 . . 702 . A 56 ILE HD13 . 30505 1 617 . 1 1 56 56 ILE C C 13 176.625 0.026 . 1 . . 346 . A 56 ILE C . 30505 1 618 . 1 1 56 56 ILE CA C 13 61.141 0.027 . 1 . . 344 . A 56 ILE CA . 30505 1 619 . 1 1 56 56 ILE CB C 13 38.897 0.033 . 1 . . 345 . A 56 ILE CB . 30505 1 620 . 1 1 56 56 ILE CG1 C 13 27.304 0.032 . 1 . . 694 . A 56 ILE CG1 . 30505 1 621 . 1 1 56 56 ILE CG2 C 13 17.508 0.035 . 1 . . 695 . A 56 ILE CG2 . 30505 1 622 . 1 1 56 56 ILE CD1 C 13 13.028 0.033 . 1 . . 696 . A 56 ILE CD1 . 30505 1 623 . 1 1 56 56 ILE N N 15 119.788 0.057 . 1 . . 134 . A 56 ILE N . 30505 1 624 . 1 1 57 57 GLY H H 1 8.560 0.002 . 1 . . 1 . A 57 GLY H . 30505 1 625 . 1 1 57 57 GLY HA2 H 1 3.883 0.003 . 2 . . 561 . A 57 GLY HA2 . 30505 1 626 . 1 1 57 57 GLY HA3 H 1 3.947 0.006 . 2 . . 562 . A 57 GLY HA3 . 30505 1 627 . 1 1 57 57 GLY C C 13 173.974 0.021 . 1 . . 343 . A 57 GLY C . 30505 1 628 . 1 1 57 57 GLY CA C 13 45.818 0.047 . 1 . . 342 . A 57 GLY CA . 30505 1 629 . 1 1 57 57 GLY N N 15 112.922 0.024 . 1 . . 17 . A 57 GLY N . 30505 1 630 . 1 1 58 58 ILE H H 1 7.746 0.011 . 1 . . 13 . A 58 ILE H . 30505 1 631 . 1 1 58 58 ILE HA H 1 4.299 0.006 . 1 . . 715 . A 58 ILE HA . 30505 1 632 . 1 1 58 58 ILE HB H 1 1.911 0.005 . 1 . . 716 . A 58 ILE HB . 30505 1 633 . 1 1 58 58 ILE HG12 H 1 1.364 0.003 . 2 . . 717 . A 58 ILE HG12 . 30505 1 634 . 1 1 58 58 ILE HG13 H 1 1.136 0.005 . 2 . . 718 . A 58 ILE HG13 . 30505 1 635 . 1 1 58 58 ILE HG21 H 1 0.936 0.007 . 1 . . 719 . A 58 ILE HG21 . 30505 1 636 . 1 1 58 58 ILE HG22 H 1 0.936 0.007 . 1 . . 719 . A 58 ILE HG22 . 30505 1 637 . 1 1 58 58 ILE HG23 H 1 0.936 0.007 . 1 . . 719 . A 58 ILE HG23 . 30505 1 638 . 1 1 58 58 ILE HD11 H 1 0.770 0.004 . 1 . . 720 . A 58 ILE HD11 . 30505 1 639 . 1 1 58 58 ILE HD12 H 1 0.770 0.004 . 1 . . 720 . A 58 ILE HD12 . 30505 1 640 . 1 1 58 58 ILE HD13 H 1 0.770 0.004 . 1 . . 720 . A 58 ILE HD13 . 30505 1 641 . 1 1 58 58 ILE C C 13 174.916 0.015 . 1 . . 340 . A 58 ILE C . 30505 1 642 . 1 1 58 58 ILE CA C 13 59.771 0.025 . 1 . . 339 . A 58 ILE CA . 30505 1 643 . 1 1 58 58 ILE CB C 13 38.942 0.024 . 1 . . 338 . A 58 ILE CB . 30505 1 644 . 1 1 58 58 ILE CG1 C 13 26.867 0.021 . 1 . . 714 . A 58 ILE CG1 . 30505 1 645 . 1 1 58 58 ILE CG2 C 13 18.251 0.053 . 1 . . 712 . A 58 ILE CG2 . 30505 1 646 . 1 1 58 58 ILE CD1 C 13 12.486 0.015 . 1 . . 713 . A 58 ILE CD1 . 30505 1 647 . 1 1 58 58 ILE N N 15 119.681 0.06 . 1 . . 14 . A 58 ILE N . 30505 1 648 . 1 1 59 59 ALA H H 1 8.743 0.006 . 1 . . 51 . A 59 ALA H . 30505 1 649 . 1 1 59 59 ALA HA H 1 4.627 0.004 . 1 . . 433 . A 59 ALA HA . 30505 1 650 . 1 1 59 59 ALA HB1 H 1 1.551 0.004 . 1 . . 432 . A 59 ALA HB1 . 30505 1 651 . 1 1 59 59 ALA HB2 H 1 1.551 0.004 . 1 . . 432 . A 59 ALA HB2 . 30505 1 652 . 1 1 59 59 ALA HB3 H 1 1.551 0.004 . 1 . . 432 . A 59 ALA HB3 . 30505 1 653 . 1 1 59 59 ALA C C 13 178.832 . . 1 . . 341 . A 59 ALA C . 30505 1 654 . 1 1 59 59 ALA CA C 13 51.557 0.041 . 1 . . 337 . A 59 ALA CA . 30505 1 655 . 1 1 59 59 ALA CB C 13 19.094 0.03 . 1 . . 336 . A 59 ALA CB . 30505 1 656 . 1 1 59 59 ALA N N 15 128.280 0.033 . 1 . . 52 . A 59 ALA N . 30505 1 657 . 1 1 60 60 ILE H H 1 9.119 0.013 . 1 . . 909 . A 60 ILE H . 30505 1 658 . 1 1 60 60 ILE HA H 1 3.799 0.005 . 1 . . 721 . A 60 ILE HA . 30505 1 659 . 1 1 60 60 ILE HB H 1 1.615 0.004 . 1 . . 722 . A 60 ILE HB . 30505 1 660 . 1 1 60 60 ILE HG12 H 1 0.661 0.01 . 1 . . 727 . A 60 ILE HG12 . 30505 1 661 . 1 1 60 60 ILE HG21 H 1 0.861 0.007 . 1 . . 726 . A 60 ILE HG21 . 30505 1 662 . 1 1 60 60 ILE HG22 H 1 0.861 0.007 . 1 . . 726 . A 60 ILE HG22 . 30505 1 663 . 1 1 60 60 ILE HG23 H 1 0.861 0.007 . 1 . . 726 . A 60 ILE HG23 . 30505 1 664 . 1 1 60 60 ILE HD11 H 1 0.185 0.013 . 1 . . 728 . A 60 ILE HD11 . 30505 1 665 . 1 1 60 60 ILE HD12 H 1 0.185 0.013 . 1 . . 728 . A 60 ILE HD12 . 30505 1 666 . 1 1 60 60 ILE HD13 H 1 0.185 0.013 . 1 . . 728 . A 60 ILE HD13 . 30505 1 667 . 1 1 60 60 ILE C C 13 176.169 . . 1 . . 419 . A 60 ILE C . 30505 1 668 . 1 1 60 60 ILE CA C 13 64.031 0.049 . 1 . . 417 . A 60 ILE CA . 30505 1 669 . 1 1 60 60 ILE CB C 13 38.291 0.065 . 1 . . 418 . A 60 ILE CB . 30505 1 670 . 1 1 60 60 ILE CG1 C 13 29.316 0.056 . 1 . . 723 . A 60 ILE CG1 . 30505 1 671 . 1 1 60 60 ILE CG2 C 13 16.426 0.044 . 1 . . 724 . A 60 ILE CG2 . 30505 1 672 . 1 1 60 60 ILE CD1 C 13 13.707 0.052 . 1 . . 725 . A 60 ILE CD1 . 30505 1 673 . 1 1 61 61 GLU H H 1 9.725 0.006 . 1 . . 37 . A 61 GLU H . 30505 1 674 . 1 1 61 61 GLU HA H 1 3.843 0.004 . 1 . . 531 . A 61 GLU HA . 30505 1 675 . 1 1 61 61 GLU HB2 H 1 1.873 0.011 . 2 . . 532 . A 61 GLU HB2 . 30505 1 676 . 1 1 61 61 GLU HB3 H 1 2.036 0.005 . 2 . . 533 . A 61 GLU HB3 . 30505 1 677 . 1 1 61 61 GLU HG2 H 1 2.533 0.005 . 2 . . 534 . A 61 GLU HG2 . 30505 1 678 . 1 1 61 61 GLU HG3 H 1 2.065 0.012 . 2 . . 920 . A 61 GLU HG3 . 30505 1 679 . 1 1 61 61 GLU C C 13 177.038 . . 1 . . 234 . A 61 GLU C . 30505 1 680 . 1 1 61 61 GLU CA C 13 60.034 0.055 . 1 . . 233 . A 61 GLU CA . 30505 1 681 . 1 1 61 61 GLU CB C 13 28.627 0.038 . 1 . . 232 . A 61 GLU CB . 30505 1 682 . 1 1 61 61 GLU CG C 13 37.259 0.036 . 1 . . 530 . A 61 GLU CG . 30505 1 683 . 1 1 61 61 GLU N N 15 120.702 0.025 . 1 . . 38 . A 61 GLU N . 30505 1 684 . 1 1 62 62 ASP H H 1 7.361 0.006 . 1 . . 96 . A 62 ASP H . 30505 1 685 . 1 1 62 62 ASP HA H 1 4.705 0.007 . 1 . . 465 . A 62 ASP HA . 30505 1 686 . 1 1 62 62 ASP HB2 H 1 2.785 0.007 . 1 . . 464 . A 62 ASP HB2 . 30505 1 687 . 1 1 62 62 ASP C C 13 176.776 0.018 . 1 . . 231 . A 62 ASP C . 30505 1 688 . 1 1 62 62 ASP CA C 13 55.443 0.067 . 1 . . 230 . A 62 ASP CA . 30505 1 689 . 1 1 62 62 ASP CB C 13 41.974 0.04 . 1 . . 229 . A 62 ASP CB . 30505 1 690 . 1 1 62 62 ASP N N 15 115.647 0.032 . 1 . . 97 . A 62 ASP N . 30505 1 691 . 1 1 63 63 GLU H H 1 7.535 0.007 . 1 . . 125 . A 63 GLU H . 30505 1 692 . 1 1 63 63 GLU HA H 1 4.492 0.003 . 1 . . 536 . A 63 GLU HA . 30505 1 693 . 1 1 63 63 GLU HB2 H 1 1.927 0.003 . 2 . . 537 . A 63 GLU HB2 . 30505 1 694 . 1 1 63 63 GLU HB3 H 1 2.186 0.005 . 2 . . 538 . A 63 GLU HB3 . 30505 1 695 . 1 1 63 63 GLU HG2 H 1 2.320 0.018 . 2 . . 539 . A 63 GLU HG2 . 30505 1 696 . 1 1 63 63 GLU HG3 H 1 2.374 0.005 . 2 . . 540 . A 63 GLU HG3 . 30505 1 697 . 1 1 63 63 GLU C C 13 176.341 0.017 . 1 . . 226 . A 63 GLU C . 30505 1 698 . 1 1 63 63 GLU CA C 13 56.577 0.051 . 1 . . 228 . A 63 GLU CA . 30505 1 699 . 1 1 63 63 GLU CB C 13 31.852 0.037 . 1 . . 227 . A 63 GLU CB . 30505 1 700 . 1 1 63 63 GLU CG C 13 35.731 0.057 . 1 . . 535 . A 63 GLU CG . 30505 1 701 . 1 1 63 63 GLU N N 15 116.925 0.032 . 1 . . 126 . A 63 GLU N . 30505 1 702 . 1 1 64 64 CYS H H 1 8.029 0.009 . 1 . . 154 . A 64 CYS H . 30505 1 703 . 1 1 64 64 CYS HA H 1 4.736 0.006 . 1 . . 483 . A 64 CYS HA . 30505 1 704 . 1 1 64 64 CYS HB2 H 1 2.587 0.005 . 2 . . 481 . A 64 CYS HB2 . 30505 1 705 . 1 1 64 64 CYS HB3 H 1 2.842 0.005 . 2 . . 482 . A 64 CYS HB3 . 30505 1 706 . 1 1 64 64 CYS C C 13 174.501 0.035 . 1 . . 223 . A 64 CYS C . 30505 1 707 . 1 1 64 64 CYS CA C 13 54.940 0.049 . 1 . . 225 . A 64 CYS CA . 30505 1 708 . 1 1 64 64 CYS CB C 13 38.139 0.043 . 1 . . 224 . A 64 CYS CB . 30505 1 709 . 1 1 64 64 CYS N N 15 116.417 0.018 . 1 . . 155 . A 64 CYS N . 30505 1 710 . 1 1 65 65 LYS H H 1 9.176 0.012 . 1 . . 18 . A 65 LYS H . 30505 1 711 . 1 1 65 65 LYS HA H 1 4.484 0.003 . 1 . . 857 . A 65 LYS HA . 30505 1 712 . 1 1 65 65 LYS HB2 H 1 2.041 0.006 . 2 . . 859 . A 65 LYS HB2 . 30505 1 713 . 1 1 65 65 LYS HB3 H 1 1.696 0.009 . 2 . . 860 . A 65 LYS HB3 . 30505 1 714 . 1 1 65 65 LYS HG2 H 1 1.485 0.011 . 2 . . 861 . A 65 LYS HG2 . 30505 1 715 . 1 1 65 65 LYS HG3 H 1 1.541 0.006 . 2 . . 862 . A 65 LYS HG3 . 30505 1 716 . 1 1 65 65 LYS HD2 H 1 1.619 0.006 . 1 . . 863 . A 65 LYS HD2 . 30505 1 717 . 1 1 65 65 LYS HE2 H 1 3.025 0.005 . 1 . . 858 . A 65 LYS HE2 . 30505 1 718 . 1 1 65 65 LYS C C 13 176.339 0.02 . 1 . . 222 . A 65 LYS C . 30505 1 719 . 1 1 65 65 LYS CA C 13 55.855 0.036 . 1 . . 221 . A 65 LYS CA . 30505 1 720 . 1 1 65 65 LYS CB C 13 31.597 0.049 . 1 . . 220 . A 65 LYS CB . 30505 1 721 . 1 1 65 65 LYS CG C 13 24.682 0.016 . 1 . . 856 . A 65 LYS CG . 30505 1 722 . 1 1 65 65 LYS CD C 13 28.229 0.043 . 1 . . 855 . A 65 LYS CD . 30505 1 723 . 1 1 65 65 LYS CE C 13 42.438 0.018 . 1 . . 854 . A 65 LYS CE . 30505 1 724 . 1 1 65 65 LYS N N 15 128.480 0.079 . 1 . . 19 . A 65 LYS N . 30505 1 725 . 1 1 66 66 ASN H H 1 7.028 0.007 . 1 . . 45 . A 66 ASN H . 30505 1 726 . 1 1 66 66 ASN HA H 1 5.002 0.004 . 1 . . 446 . A 66 ASN HA . 30505 1 727 . 1 1 66 66 ASN HB2 H 1 2.898 0.004 . 2 . . 447 . A 66 ASN HB2 . 30505 1 728 . 1 1 66 66 ASN HB3 H 1 2.217 0.004 . 2 . . 448 . A 66 ASN HB3 . 30505 1 729 . 1 1 66 66 ASN HD21 H 1 7.468 0.017 . 1 . . 75 . A 66 ASN HD21 . 30505 1 730 . 1 1 66 66 ASN HD22 H 1 6.911 0.003 . 1 . . 135 . A 66 ASN HD22 . 30505 1 731 . 1 1 66 66 ASN C C 13 172.699 0.012 . 1 . . 216 . A 66 ASN C . 30505 1 732 . 1 1 66 66 ASN CA C 13 52.761 0.028 . 1 . . 215 . A 66 ASN CA . 30505 1 733 . 1 1 66 66 ASN CB C 13 39.170 0.02 . 1 . . 214 . A 66 ASN CB . 30505 1 734 . 1 1 66 66 ASN N N 15 119.490 0.028 . 1 . . 46 . A 66 ASN N . 30505 1 735 . 1 1 66 66 ASN ND2 N 15 111.883 0.038 . 1 . . 136 . A 66 ASN ND2 . 30505 1 736 . 1 1 67 67 THR H H 1 8.541 0.003 . 1 . . 80 . A 67 THR H . 30505 1 737 . 1 1 67 67 THR HA H 1 4.831 0.007 . 1 . . 642 . A 67 THR HA . 30505 1 738 . 1 1 67 67 THR HB H 1 4.118 0.005 . 1 . . 640 . A 67 THR HB . 30505 1 739 . 1 1 67 67 THR HG21 H 1 1.141 0.005 . 1 . . 641 . A 67 THR HG21 . 30505 1 740 . 1 1 67 67 THR HG22 H 1 1.141 0.005 . 1 . . 641 . A 67 THR HG22 . 30505 1 741 . 1 1 67 67 THR HG23 H 1 1.141 0.005 . 1 . . 641 . A 67 THR HG23 . 30505 1 742 . 1 1 67 67 THR C C 13 172.328 . . 1 . . 217 . A 67 THR C . 30505 1 743 . 1 1 67 67 THR CA C 13 60.465 0.03 . 1 . . 218 . A 67 THR CA . 30505 1 744 . 1 1 67 67 THR CB C 13 70.777 0.029 . 1 . . 219 . A 67 THR CB . 30505 1 745 . 1 1 67 67 THR CG2 C 13 21.233 0.062 . 1 . . 643 . A 67 THR CG2 . 30505 1 746 . 1 1 67 67 THR N N 15 120.118 0.047 . 1 . . 81 . A 67 THR N . 30505 1 747 . 1 1 68 68 PRO HA H 1 4.587 0.006 . 1 . . 579 . A 68 PRO HA . 30505 1 748 . 1 1 68 68 PRO HB2 H 1 1.905 0.011 . 2 . . 580 . A 68 PRO HB2 . 30505 1 749 . 1 1 68 68 PRO HB3 H 1 1.837 0.007 . 2 . . 581 . A 68 PRO HB3 . 30505 1 750 . 1 1 68 68 PRO HG2 H 1 1.615 0.007 . 2 . . 582 . A 68 PRO HG2 . 30505 1 751 . 1 1 68 68 PRO HG3 H 1 2.189 0.006 . 2 . . 583 . A 68 PRO HG3 . 30505 1 752 . 1 1 68 68 PRO HD2 H 1 3.854 0.006 . 2 . . 584 . A 68 PRO HD2 . 30505 1 753 . 1 1 68 68 PRO HD3 H 1 3.935 0.006 . 2 . . 585 . A 68 PRO HD3 . 30505 1 754 . 1 1 68 68 PRO C C 13 175.926 0.026 . 1 . . 256 . A 68 PRO C . 30505 1 755 . 1 1 68 68 PRO CA C 13 62.826 0.053 . 1 . . 254 . A 68 PRO CA . 30505 1 756 . 1 1 68 68 PRO CB C 13 31.679 0.026 . 1 . . 255 . A 68 PRO CB . 30505 1 757 . 1 1 68 68 PRO CG C 13 28.207 0.056 . 1 . . 577 . A 68 PRO CG . 30505 1 758 . 1 1 68 68 PRO CD C 13 51.403 0.054 . 1 . . 578 . A 68 PRO CD . 30505 1 759 . 1 1 69 69 THR H H 1 9.182 0.007 . 1 . . 92 . A 69 THR H . 30505 1 760 . 1 1 69 69 THR HA H 1 4.942 0.007 . 1 . . 647 . A 69 THR HA . 30505 1 761 . 1 1 69 69 THR HB H 1 3.563 0.003 . 1 . . 646 . A 69 THR HB . 30505 1 762 . 1 1 69 69 THR HG21 H 1 0.746 0.004 . 1 . . 645 . A 69 THR HG21 . 30505 1 763 . 1 1 69 69 THR HG22 H 1 0.746 0.004 . 1 . . 645 . A 69 THR HG22 . 30505 1 764 . 1 1 69 69 THR HG23 H 1 0.746 0.004 . 1 . . 645 . A 69 THR HG23 . 30505 1 765 . 1 1 69 69 THR C C 13 171.339 0.022 . 1 . . 253 . A 69 THR C . 30505 1 766 . 1 1 69 69 THR CA C 13 60.152 0.022 . 1 . . 251 . A 69 THR CA . 30505 1 767 . 1 1 69 69 THR CB C 13 72.139 0.018 . 1 . . 252 . A 69 THR CB . 30505 1 768 . 1 1 69 69 THR CG2 C 13 21.693 0.038 . 1 . . 644 . A 69 THR CG2 . 30505 1 769 . 1 1 69 69 THR N N 15 118.321 0.063 . 1 . . 93 . A 69 THR N . 30505 1 770 . 1 1 70 70 CYS H H 1 8.727 0.007 . 1 . . 11 . A 70 CYS H . 30505 1 771 . 1 1 70 70 CYS HA H 1 5.216 0.004 . 1 . . 484 . A 70 CYS HA . 30505 1 772 . 1 1 70 70 CYS HB2 H 1 3.002 0.004 . 2 . . 485 . A 70 CYS HB2 . 30505 1 773 . 1 1 70 70 CYS HB3 H 1 2.668 0.005 . 2 . . 486 . A 70 CYS HB3 . 30505 1 774 . 1 1 70 70 CYS C C 13 175.232 0.031 . 1 . . 250 . A 70 CYS C . 30505 1 775 . 1 1 70 70 CYS CA C 13 53.301 0.023 . 1 . . 249 . A 70 CYS CA . 30505 1 776 . 1 1 70 70 CYS CB C 13 38.367 0.043 . 1 . . 244 . A 70 CYS CB . 30505 1 777 . 1 1 70 70 CYS N N 15 119.384 0.022 . 1 . . 12 . A 70 CYS N . 30505 1 778 . 1 1 71 71 CYS H H 1 9.578 0.003 . 1 . . 43 . A 71 CYS H . 30505 1 779 . 1 1 71 71 CYS HA H 1 5.125 0.004 . 1 . . 487 . A 71 CYS HA . 30505 1 780 . 1 1 71 71 CYS HB2 H 1 3.391 0.003 . 2 . . 488 . A 71 CYS HB2 . 30505 1 781 . 1 1 71 71 CYS HB3 H 1 2.518 0.006 . 2 . . 489 . A 71 CYS HB3 . 30505 1 782 . 1 1 71 71 CYS C C 13 174.010 0.023 . 1 . . 237 . A 71 CYS C . 30505 1 783 . 1 1 71 71 CYS CA C 13 55.696 0.029 . 1 . . 236 . A 71 CYS CA . 30505 1 784 . 1 1 71 71 CYS CB C 13 45.356 0.03 . 1 . . 235 . A 71 CYS CB . 30505 1 785 . 1 1 71 71 CYS N N 15 127.482 0.083 . 1 . . 44 . A 71 CYS N . 30505 1 786 . 1 1 72 72 GLU H H 1 8.205 0.009 . 1 . . 53 . A 72 GLU H . 30505 1 787 . 1 1 72 72 GLU HA H 1 4.121 0.008 . 1 . . 542 . A 72 GLU HA . 30505 1 788 . 1 1 72 72 GLU HB2 H 1 2.089 0.002 . 1 . . 544 . A 72 GLU HB2 . 30505 1 789 . 1 1 72 72 GLU HG2 H 1 2.672 0.004 . 2 . . 543 . A 72 GLU HG2 . 30505 1 790 . 1 1 72 72 GLU HG3 H 1 2.311 0.004 . 2 . . 545 . A 72 GLU HG3 . 30505 1 791 . 1 1 72 72 GLU C C 13 176.975 0.041 . 1 . . 240 . A 72 GLU C . 30505 1 792 . 1 1 72 72 GLU CA C 13 59.388 0.038 . 1 . . 239 . A 72 GLU CA . 30505 1 793 . 1 1 72 72 GLU CB C 13 30.707 0.037 . 1 . . 238 . A 72 GLU CB . 30505 1 794 . 1 1 72 72 GLU CG C 13 36.719 0.04 . 1 . . 541 . A 72 GLU CG . 30505 1 795 . 1 1 72 72 GLU N N 15 124.459 0.023 . 1 . . 54 . A 72 GLU N . 30505 1 796 . 1 1 73 73 ASP H H 1 8.026 0.006 . 1 . . 88 . A 73 ASP H . 30505 1 797 . 1 1 73 73 ASP HA H 1 4.720 0.007 . 1 . . 468 . A 73 ASP HA . 30505 1 798 . 1 1 73 73 ASP HB2 H 1 2.385 0.004 . 2 . . 466 . A 73 ASP HB2 . 30505 1 799 . 1 1 73 73 ASP HB3 H 1 2.578 0.007 . 2 . . 467 . A 73 ASP HB3 . 30505 1 800 . 1 1 73 73 ASP C C 13 173.613 0.029 . 1 . . 243 . A 73 ASP C . 30505 1 801 . 1 1 73 73 ASP CA C 13 52.926 0.05 . 1 . . 242 . A 73 ASP CA . 30505 1 802 . 1 1 73 73 ASP CB C 13 44.396 0.03 . 1 . . 241 . A 73 ASP CB . 30505 1 803 . 1 1 73 73 ASP N N 15 113.007 0.037 . 1 . . 89 . A 73 ASP N . 30505 1 804 . 1 1 74 74 VAL H H 1 8.712 0.005 . 1 . . 115 . A 74 VAL H . 30505 1 805 . 1 1 74 74 VAL HA H 1 4.981 0.006 . 1 . . 675 . A 74 VAL HA . 30505 1 806 . 1 1 74 74 VAL HB H 1 1.891 0.003 . 1 . . 676 . A 74 VAL HB . 30505 1 807 . 1 1 74 74 VAL HG11 H 1 0.839 0.003 . 2 . . 677 . A 74 VAL HG11 . 30505 1 808 . 1 1 74 74 VAL HG12 H 1 0.839 0.003 . 2 . . 677 . A 74 VAL HG12 . 30505 1 809 . 1 1 74 74 VAL HG13 H 1 0.839 0.003 . 2 . . 677 . A 74 VAL HG13 . 30505 1 810 . 1 1 74 74 VAL HG21 H 1 0.774 0.005 . 2 . . 678 . A 74 VAL HG21 . 30505 1 811 . 1 1 74 74 VAL HG22 H 1 0.774 0.005 . 2 . . 678 . A 74 VAL HG22 . 30505 1 812 . 1 1 74 74 VAL HG23 H 1 0.774 0.005 . 2 . . 678 . A 74 VAL HG23 . 30505 1 813 . 1 1 74 74 VAL C C 13 175.081 0.003 . 1 . . 247 . A 74 VAL C . 30505 1 814 . 1 1 74 74 VAL CA C 13 60.664 0.042 . 1 . . 246 . A 74 VAL CA . 30505 1 815 . 1 1 74 74 VAL CB C 13 35.649 0.033 . 1 . . 245 . A 74 VAL CB . 30505 1 816 . 1 1 74 74 VAL CG1 C 13 21.504 0.012 . 2 . . 674 . A 74 VAL CG1 . 30505 1 817 . 1 1 74 74 VAL CG2 C 13 20.415 0.022 . 2 . . 673 . A 74 VAL CG2 . 30505 1 818 . 1 1 74 74 VAL N N 15 117.065 0.051 . 1 . . 116 . A 74 VAL N . 30505 1 819 . 1 1 75 75 GLU H H 1 9.370 0.005 . 1 . . 82 . A 75 GLU H . 30505 1 820 . 1 1 75 75 GLU HA H 1 4.656 0.016 . 1 . . 547 . A 75 GLU HA . 30505 1 821 . 1 1 75 75 GLU HB2 H 1 2.074 0.007 . 1 . . 548 . A 75 GLU HB2 . 30505 1 822 . 1 1 75 75 GLU HG2 H 1 2.076 0.006 . 2 . . 906 . A 75 GLU HG2 . 30505 1 823 . 1 1 75 75 GLU HG3 H 1 2.168 0.003 . 2 . . 907 . A 75 GLU HG3 . 30505 1 824 . 1 1 75 75 GLU C C 13 176.181 0.009 . 1 . . 248 . A 75 GLU C . 30505 1 825 . 1 1 75 75 GLU CA C 13 54.622 0.085 . 1 . . 398 . A 75 GLU CA . 30505 1 826 . 1 1 75 75 GLU CB C 13 32.916 0.06 . 1 . . 401 . A 75 GLU CB . 30505 1 827 . 1 1 75 75 GLU CG C 13 36.052 0.057 . 1 . . 546 . A 75 GLU CG . 30505 1 828 . 1 1 75 75 GLU N N 15 124.295 0.02 . 1 . . 83 . A 75 GLU N . 30505 1 829 . 1 1 76 76 ASP H H 1 8.889 0.003 . 1 . . 61 . A 76 ASP H . 30505 1 830 . 1 1 76 76 ASP HA H 1 4.250 0.003 . 1 . . 471 . A 76 ASP HA . 30505 1 831 . 1 1 76 76 ASP HB2 H 1 2.523 0.008 . 2 . . 469 . A 76 ASP HB2 . 30505 1 832 . 1 1 76 76 ASP HB3 H 1 2.873 0.005 . 2 . . 470 . A 76 ASP HB3 . 30505 1 833 . 1 1 76 76 ASP C C 13 176.505 0.024 . 1 . . 397 . A 76 ASP C . 30505 1 834 . 1 1 76 76 ASP CA C 13 55.669 0.061 . 1 . . 399 . A 76 ASP CA . 30505 1 835 . 1 1 76 76 ASP CB C 13 39.607 0.044 . 1 . . 402 . A 76 ASP CB . 30505 1 836 . 1 1 76 76 ASP N N 15 120.556 0.044 . 1 . . 62 . A 76 ASP N . 30505 1 837 . 1 1 77 77 ASP H H 1 8.596 0.002 . 1 . . 113 . A 77 ASP H . 30505 1 838 . 1 1 77 77 ASP HA H 1 4.254 0.01 . 1 . . 473 . A 77 ASP HA . 30505 1 839 . 1 1 77 77 ASP HB2 H 1 2.655 0.004 . 2 . . 472 . A 77 ASP HB2 . 30505 1 840 . 1 1 77 77 ASP HB3 H 1 2.923 0.006 . 2 . . 474 . A 77 ASP HB3 . 30505 1 841 . 1 1 77 77 ASP CA C 13 55.256 0.08 . 1 . . 400 . A 77 ASP CA . 30505 1 842 . 1 1 77 77 ASP CB C 13 39.793 0.034 . 1 . . 403 . A 77 ASP CB . 30505 1 843 . 1 1 77 77 ASP N N 15 115.370 0.046 . 1 . . 114 . A 77 ASP N . 30505 1 844 . 1 1 78 78 GLY H H 1 7.552 0.002 . 1 . . 908 . A 78 GLY H . 30505 1 845 . 1 1 78 78 GLY HA2 H 1 4.317 0.008 . 2 . . 563 . A 78 GLY HA2 . 30505 1 846 . 1 1 78 78 GLY HA3 H 1 3.388 0.003 . 2 . . 564 . A 78 GLY HA3 . 30505 1 847 . 1 1 78 78 GLY C C 13 173.412 . . 1 . . 289 . A 78 GLY C . 30505 1 848 . 1 1 78 78 GLY CA C 13 44.836 0.03 . 1 . . 288 . A 78 GLY CA . 30505 1 849 . 1 1 79 79 LEU H H 1 7.368 0.014 . 1 . . 131 . A 79 LEU H . 30505 1 850 . 1 1 79 79 LEU HA H 1 4.347 0.005 . 1 . . 800 . A 79 LEU HA . 30505 1 851 . 1 1 79 79 LEU HB2 H 1 1.677 0.008 . 2 . . 801 . A 79 LEU HB2 . 30505 1 852 . 1 1 79 79 LEU HB3 H 1 1.881 0.004 . 2 . . 802 . A 79 LEU HB3 . 30505 1 853 . 1 1 79 79 LEU HG H 1 1.701 0.012 . 1 . . 803 . A 79 LEU HG . 30505 1 854 . 1 1 79 79 LEU HD11 H 1 0.952 0.004 . 2 . . 804 . A 79 LEU HD11 . 30505 1 855 . 1 1 79 79 LEU HD12 H 1 0.952 0.004 . 2 . . 804 . A 79 LEU HD12 . 30505 1 856 . 1 1 79 79 LEU HD13 H 1 0.952 0.004 . 2 . . 804 . A 79 LEU HD13 . 30505 1 857 . 1 1 79 79 LEU HD21 H 1 0.869 0.007 . 2 . . 805 . A 79 LEU HD21 . 30505 1 858 . 1 1 79 79 LEU HD22 H 1 0.869 0.007 . 2 . . 805 . A 79 LEU HD22 . 30505 1 859 . 1 1 79 79 LEU HD23 H 1 0.869 0.007 . 2 . . 805 . A 79 LEU HD23 . 30505 1 860 . 1 1 79 79 LEU C C 13 177.310 . . 1 . . 287 . A 79 LEU C . 30505 1 861 . 1 1 79 79 LEU CA C 13 55.963 0.065 . 1 . . 286 . A 79 LEU CA . 30505 1 862 . 1 1 79 79 LEU CB C 13 42.034 0.042 . 1 . . 285 . A 79 LEU CB . 30505 1 863 . 1 1 79 79 LEU CG C 13 27.101 0.07 . 1 . . 799 . A 79 LEU CG . 30505 1 864 . 1 1 79 79 LEU CD1 C 13 25.361 0.057 . 2 . . 798 . A 79 LEU CD1 . 30505 1 865 . 1 1 79 79 LEU CD2 C 13 23.032 0.033 . 2 . . 797 . A 79 LEU CD2 . 30505 1 866 . 1 1 79 79 LEU N N 15 116.925 0.025 . 1 . . 132 . A 79 LEU N . 30505 1 867 . 1 1 80 80 VAL H H 1 7.674 0.006 . 1 . . 117 . A 80 VAL H . 30505 1 868 . 1 1 80 80 VAL HA H 1 4.721 0.004 . 1 . . 679 . A 80 VAL HA . 30505 1 869 . 1 1 80 80 VAL HB H 1 1.660 0.01 . 1 . . 682 . A 80 VAL HB . 30505 1 870 . 1 1 80 80 VAL HG11 H 1 0.877 0.006 . 2 . . 680 . A 80 VAL HG11 . 30505 1 871 . 1 1 80 80 VAL HG12 H 1 0.877 0.006 . 2 . . 680 . A 80 VAL HG12 . 30505 1 872 . 1 1 80 80 VAL HG13 H 1 0.877 0.006 . 2 . . 680 . A 80 VAL HG13 . 30505 1 873 . 1 1 80 80 VAL HG21 H 1 0.763 0.004 . 2 . . 681 . A 80 VAL HG21 . 30505 1 874 . 1 1 80 80 VAL HG22 H 1 0.763 0.004 . 2 . . 681 . A 80 VAL HG22 . 30505 1 875 . 1 1 80 80 VAL HG23 H 1 0.763 0.004 . 2 . . 681 . A 80 VAL HG23 . 30505 1 876 . 1 1 80 80 VAL C C 13 174.398 0.051 . 1 . . 282 . A 80 VAL C . 30505 1 877 . 1 1 80 80 VAL CA C 13 61.202 0.041 . 1 . . 283 . A 80 VAL CA . 30505 1 878 . 1 1 80 80 VAL CB C 13 34.852 0.035 . 1 . . 284 . A 80 VAL CB . 30505 1 879 . 1 1 80 80 VAL CG1 C 13 21.854 0.021 . 2 . . 684 . A 80 VAL CG1 . 30505 1 880 . 1 1 80 80 VAL CG2 C 13 21.756 0.011 . 2 . . 683 . A 80 VAL CG2 . 30505 1 881 . 1 1 80 80 VAL N N 15 119.984 0.112 . 1 . . 118 . A 80 VAL N . 30505 1 882 . 1 1 81 81 GLY H H 1 9.253 0.004 . 1 . . 111 . A 81 GLY H . 30505 1 883 . 1 1 81 81 GLY HA2 H 1 3.646 0.014 . 2 . . 565 . A 81 GLY HA2 . 30505 1 884 . 1 1 81 81 GLY HA3 H 1 4.495 0.005 . 2 . . 566 . A 81 GLY HA3 . 30505 1 885 . 1 1 81 81 GLY C C 13 171.984 0.045 . 1 . . 281 . A 81 GLY C . 30505 1 886 . 1 1 81 81 GLY CA C 13 45.241 0.023 . 1 . . 278 . A 81 GLY CA . 30505 1 887 . 1 1 81 81 GLY N N 15 117.067 0.055 . 1 . . 112 . A 81 GLY N . 30505 1 888 . 1 1 82 82 ILE H H 1 8.531 0.01 . 1 . . 270 . A 82 ILE H . 30505 1 889 . 1 1 82 82 ILE HA H 1 4.447 0.004 . 1 . . 732 . A 82 ILE HA . 30505 1 890 . 1 1 82 82 ILE HB H 1 1.640 0.004 . 1 . . 733 . A 82 ILE HB . 30505 1 891 . 1 1 82 82 ILE HG12 H 1 1.273 0.006 . 2 . . 734 . A 82 ILE HG12 . 30505 1 892 . 1 1 82 82 ILE HG13 H 1 1.040 0.006 . 2 . . 735 . A 82 ILE HG13 . 30505 1 893 . 1 1 82 82 ILE HG21 H 1 0.736 0.004 . 1 . . 736 . A 82 ILE HG21 . 30505 1 894 . 1 1 82 82 ILE HG22 H 1 0.736 0.004 . 1 . . 736 . A 82 ILE HG22 . 30505 1 895 . 1 1 82 82 ILE HG23 H 1 0.736 0.004 . 1 . . 736 . A 82 ILE HG23 . 30505 1 896 . 1 1 82 82 ILE HD11 H 1 0.599 0.007 . 1 . . 737 . A 82 ILE HD11 . 30505 1 897 . 1 1 82 82 ILE HD12 H 1 0.599 0.007 . 1 . . 737 . A 82 ILE HD12 . 30505 1 898 . 1 1 82 82 ILE HD13 H 1 0.599 0.007 . 1 . . 737 . A 82 ILE HD13 . 30505 1 899 . 1 1 82 82 ILE C C 13 174.772 0.029 . 1 . . 280 . A 82 ILE C . 30505 1 900 . 1 1 82 82 ILE CA C 13 59.174 0.024 . 1 . . 276 . A 82 ILE CA . 30505 1 901 . 1 1 82 82 ILE CB C 13 38.394 0.033 . 1 . . 277 . A 82 ILE CB . 30505 1 902 . 1 1 82 82 ILE CG1 C 13 26.979 0.032 . 1 . . 729 . A 82 ILE CG1 . 30505 1 903 . 1 1 82 82 ILE CG2 C 13 17.776 0.022 . 1 . . 730 . A 82 ILE CG2 . 30505 1 904 . 1 1 82 82 ILE CD1 C 13 11.920 0.069 . 1 . . 731 . A 82 ILE CD1 . 30505 1 905 . 1 1 82 82 ILE N N 15 124.272 0.045 . 1 . . 271 . A 82 ILE N . 30505 1 906 . 1 1 83 83 ASN H H 1 8.941 0.003 . 1 . . 272 . A 83 ASN H . 30505 1 907 . 1 1 83 83 ASN HA H 1 4.452 0.003 . 1 . . 449 . A 83 ASN HA . 30505 1 908 . 1 1 83 83 ASN HB2 H 1 2.979 0.012 . 2 . . 450 . A 83 ASN HB2 . 30505 1 909 . 1 1 83 83 ASN HB3 H 1 2.924 0.011 . 2 . . 451 . A 83 ASN HB3 . 30505 1 910 . 1 1 83 83 ASN HD21 H 1 7.775 0.003 . 1 . . 68 . A 83 ASN HD21 . 30505 1 911 . 1 1 83 83 ASN HD22 H 1 6.958 0.005 . 1 . . 74 . A 83 ASN HD22 . 30505 1 912 . 1 1 83 83 ASN C C 13 174.347 0.034 . 1 . . 279 . A 83 ASN C . 30505 1 913 . 1 1 83 83 ASN CA C 13 53.974 0.05 . 1 . . 274 . A 83 ASN CA . 30505 1 914 . 1 1 83 83 ASN CB C 13 36.112 0.023 . 1 . . 275 . A 83 ASN CB . 30505 1 915 . 1 1 83 83 ASN N N 15 124.872 0.031 . 1 . . 273 . A 83 ASN N . 30505 1 916 . 1 1 83 83 ASN ND2 N 15 112.013 0.05 . 1 . . 69 . A 83 ASN ND2 . 30505 1 917 . 1 1 84 84 CYS H H 1 9.303 0.01 . 1 . . 63 . A 84 CYS H . 30505 1 918 . 1 1 84 84 CYS HA H 1 5.250 0.005 . 1 . . 492 . A 84 CYS HA . 30505 1 919 . 1 1 84 84 CYS HB2 H 1 2.660 0.007 . 2 . . 490 . A 84 CYS HB2 . 30505 1 920 . 1 1 84 84 CYS HB3 H 1 2.838 0.004 . 2 . . 491 . A 84 CYS HB3 . 30505 1 921 . 1 1 84 84 CYS C C 13 174.987 0.019 . 1 . . 266 . A 84 CYS C . 30505 1 922 . 1 1 84 84 CYS CA C 13 56.283 0.034 . 1 . . 265 . A 84 CYS CA . 30505 1 923 . 1 1 84 84 CYS CB C 13 45.786 0.024 . 1 . . 264 . A 84 CYS CB . 30505 1 924 . 1 1 84 84 CYS N N 15 122.171 0.055 . 1 . . 64 . A 84 CYS N . 30505 1 925 . 1 1 85 85 THR H H 1 8.758 0.005 . 1 . . 20 . A 85 THR H . 30505 1 926 . 1 1 85 85 THR HA H 1 4.811 0.006 . 1 . . 650 . A 85 THR HA . 30505 1 927 . 1 1 85 85 THR HB H 1 4.046 0.004 . 1 . . 648 . A 85 THR HB . 30505 1 928 . 1 1 85 85 THR HG21 H 1 1.268 0.005 . 1 . . 649 . A 85 THR HG21 . 30505 1 929 . 1 1 85 85 THR HG22 H 1 1.268 0.005 . 1 . . 649 . A 85 THR HG22 . 30505 1 930 . 1 1 85 85 THR HG23 H 1 1.268 0.005 . 1 . . 649 . A 85 THR HG23 . 30505 1 931 . 1 1 85 85 THR C C 13 172.100 . . 1 . . 267 . A 85 THR C . 30505 1 932 . 1 1 85 85 THR CA C 13 59.143 0.052 . 1 . . 268 . A 85 THR CA . 30505 1 933 . 1 1 85 85 THR CB C 13 71.305 0.021 . 1 . . 269 . A 85 THR CB . 30505 1 934 . 1 1 85 85 THR CG2 C 13 21.033 0.05 . 1 . . 651 . A 85 THR CG2 . 30505 1 935 . 1 1 85 85 THR N N 15 119.671 0.051 . 1 . . 21 . A 85 THR N . 30505 1 936 . 1 1 86 86 PRO HA H 1 4.499 0.011 . 1 . . 588 . A 86 PRO HA . 30505 1 937 . 1 1 86 86 PRO HB2 H 1 1.831 0.004 . 2 . . 589 . A 86 PRO HB2 . 30505 1 938 . 1 1 86 86 PRO HB3 H 1 2.205 0.006 . 2 . . 590 . A 86 PRO HB3 . 30505 1 939 . 1 1 86 86 PRO HG2 H 1 1.739 0.005 . 2 . . 591 . A 86 PRO HG2 . 30505 1 940 . 1 1 86 86 PRO HG3 H 1 2.177 0.007 . 2 . . 592 . A 86 PRO HG3 . 30505 1 941 . 1 1 86 86 PRO HD2 H 1 3.729 0.006 . 2 . . 593 . A 86 PRO HD2 . 30505 1 942 . 1 1 86 86 PRO HD3 H 1 3.849 0.006 . 2 . . 594 . A 86 PRO HD3 . 30505 1 943 . 1 1 86 86 PRO C C 13 176.285 0.015 . 1 . . 353 . A 86 PRO C . 30505 1 944 . 1 1 86 86 PRO CA C 13 63.321 0.046 . 1 . . 351 . A 86 PRO CA . 30505 1 945 . 1 1 86 86 PRO CB C 13 32.296 0.053 . 1 . . 350 . A 86 PRO CB . 30505 1 946 . 1 1 86 86 PRO CG C 13 28.094 0.053 . 1 . . 586 . A 86 PRO CG . 30505 1 947 . 1 1 86 86 PRO CD C 13 51.586 0.049 . 1 . . 587 . A 86 PRO CD . 30505 1 948 . 1 1 87 87 ILE H H 1 7.785 0.015 . 1 . . 57 . A 87 ILE H . 30505 1 949 . 1 1 87 87 ILE HA H 1 4.418 0.003 . 1 . . 738 . A 87 ILE HA . 30505 1 950 . 1 1 87 87 ILE HB H 1 1.707 0.005 . 1 . . 745 . A 87 ILE HB . 30505 1 951 . 1 1 87 87 ILE HG12 H 1 0.825 0.006 . 2 . . 743 . A 87 ILE HG12 . 30505 1 952 . 1 1 87 87 ILE HG13 H 1 1.340 0.005 . 2 . . 744 . A 87 ILE HG13 . 30505 1 953 . 1 1 87 87 ILE HG21 H 1 0.818 0.006 . 1 . . 746 . A 87 ILE HG21 . 30505 1 954 . 1 1 87 87 ILE HG22 H 1 0.818 0.006 . 1 . . 746 . A 87 ILE HG22 . 30505 1 955 . 1 1 87 87 ILE HG23 H 1 0.818 0.006 . 1 . . 746 . A 87 ILE HG23 . 30505 1 956 . 1 1 87 87 ILE HD11 H 1 0.614 0.005 . 1 . . 742 . A 87 ILE HD11 . 30505 1 957 . 1 1 87 87 ILE HD12 H 1 0.614 0.005 . 1 . . 742 . A 87 ILE HD12 . 30505 1 958 . 1 1 87 87 ILE HD13 H 1 0.614 0.005 . 1 . . 742 . A 87 ILE HD13 . 30505 1 959 . 1 1 87 87 ILE C C 13 173.926 . . 1 . . 352 . A 87 ILE C . 30505 1 960 . 1 1 87 87 ILE CA C 13 59.327 0.054 . 1 . . 314 . A 87 ILE CA . 30505 1 961 . 1 1 87 87 ILE CB C 13 38.199 0.035 . 1 . . 315 . A 87 ILE CB . 30505 1 962 . 1 1 87 87 ILE CG1 C 13 26.968 0.052 . 1 . . 739 . A 87 ILE CG1 . 30505 1 963 . 1 1 87 87 ILE CG2 C 13 17.622 0.047 . 1 . . 740 . A 87 ILE CG2 . 30505 1 964 . 1 1 87 87 ILE CD1 C 13 13.904 0.045 . 1 . . 741 . A 87 ILE CD1 . 30505 1 965 . 1 1 87 87 ILE N N 15 122.214 0.035 . 1 . . 58 . A 87 ILE N . 30505 1 966 . 1 1 88 88 PRO HA H 1 4.410 0.003 . 1 . . 597 . A 88 PRO HA . 30505 1 967 . 1 1 88 88 PRO HB2 H 1 2.248 0.004 . 2 . . 598 . A 88 PRO HB2 . 30505 1 968 . 1 1 88 88 PRO HB3 H 1 1.939 0.008 . 2 . . 599 . A 88 PRO HB3 . 30505 1 969 . 1 1 88 88 PRO HG2 H 1 2.080 0.005 . 2 . . 600 . A 88 PRO HG2 . 30505 1 970 . 1 1 88 88 PRO HG3 H 1 1.972 0.009 . 2 . . 601 . A 88 PRO HG3 . 30505 1 971 . 1 1 88 88 PRO HD2 H 1 3.634 0.004 . 2 . . 602 . A 88 PRO HD2 . 30505 1 972 . 1 1 88 88 PRO HD3 H 1 3.844 0.005 . 2 . . 603 . A 88 PRO HD3 . 30505 1 973 . 1 1 88 88 PRO C C 13 176.241 . . 1 . . 335 . A 88 PRO C . 30505 1 974 . 1 1 88 88 PRO CA C 13 63.093 0.043 . 1 . . 333 . A 88 PRO CA . 30505 1 975 . 1 1 88 88 PRO CB C 13 31.922 0.032 . 1 . . 334 . A 88 PRO CB . 30505 1 976 . 1 1 88 88 PRO CG C 13 27.602 0.021 . 1 . . 595 . A 88 PRO CG . 30505 1 977 . 1 1 88 88 PRO CD C 13 50.871 0.041 . 1 . . 596 . A 88 PRO CD . 30505 1 978 . 1 1 89 89 LEU H H 1 8.284 0.008 . 1 . . 7 . A 89 LEU H . 30505 1 979 . 1 1 89 89 LEU HA H 1 4.395 0.005 . 1 . . 809 . A 89 LEU HA . 30505 1 980 . 1 1 89 89 LEU HB2 H 1 1.639 0.005 . 2 . . 812 . A 89 LEU HB2 . 30505 1 981 . 1 1 89 89 LEU HB3 H 1 1.603 0.01 . 2 . . 813 . A 89 LEU HB3 . 30505 1 982 . 1 1 89 89 LEU HG H 1 1.695 0.002 . 1 . . 814 . A 89 LEU HG . 30505 1 983 . 1 1 89 89 LEU HD11 H 1 0.927 0.006 . 2 . . 810 . A 89 LEU HD11 . 30505 1 984 . 1 1 89 89 LEU HD12 H 1 0.927 0.006 . 2 . . 810 . A 89 LEU HD12 . 30505 1 985 . 1 1 89 89 LEU HD13 H 1 0.927 0.006 . 2 . . 810 . A 89 LEU HD13 . 30505 1 986 . 1 1 89 89 LEU HD21 H 1 0.837 0.004 . 2 . . 811 . A 89 LEU HD21 . 30505 1 987 . 1 1 89 89 LEU HD22 H 1 0.837 0.004 . 2 . . 811 . A 89 LEU HD22 . 30505 1 988 . 1 1 89 89 LEU HD23 H 1 0.837 0.004 . 2 . . 811 . A 89 LEU HD23 . 30505 1 989 . 1 1 89 89 LEU C C 13 176.299 . . 1 . . 331 . A 89 LEU C . 30505 1 990 . 1 1 89 89 LEU CA C 13 54.878 0.068 . 1 . . 330 . A 89 LEU CA . 30505 1 991 . 1 1 89 89 LEU CB C 13 42.370 0.022 . 1 . . 329 . A 89 LEU CB . 30505 1 992 . 1 1 89 89 LEU CG C 13 26.975 0.081 . 1 . . 806 . A 89 LEU CG . 30505 1 993 . 1 1 89 89 LEU CD1 C 13 25.344 0.025 . 2 . . 807 . A 89 LEU CD1 . 30505 1 994 . 1 1 89 89 LEU CD2 C 13 23.338 0.036 . 2 . . 808 . A 89 LEU CD2 . 30505 1 995 . 1 1 89 89 LEU N N 15 122.721 0.035 . 1 . . 8 . A 89 LEU N . 30505 1 996 . 1 1 90 90 ILE H H 1 7.481 0.004 . 1 . . 137 . A 90 ILE H . 30505 1 997 . 1 1 90 90 ILE HA H 1 4.064 0.005 . 1 . . 747 . A 90 ILE HA . 30505 1 998 . 1 1 90 90 ILE HB H 1 1.796 0.003 . 1 . . 751 . A 90 ILE HB . 30505 1 999 . 1 1 90 90 ILE HG12 H 1 1.383 0.005 . 2 . . 752 . A 90 ILE HG12 . 30505 1 1000 . 1 1 90 90 ILE HG13 H 1 1.104 0.007 . 2 . . 753 . A 90 ILE HG13 . 30505 1 1001 . 1 1 90 90 ILE HG21 H 1 0.854 0.004 . 1 . . 754 . A 90 ILE HG21 . 30505 1 1002 . 1 1 90 90 ILE HG22 H 1 0.854 0.004 . 1 . . 754 . A 90 ILE HG22 . 30505 1 1003 . 1 1 90 90 ILE HG23 H 1 0.854 0.004 . 1 . . 754 . A 90 ILE HG23 . 30505 1 1004 . 1 1 90 90 ILE HD11 H 1 0.847 0.004 . 1 . . 755 . A 90 ILE HD11 . 30505 1 1005 . 1 1 90 90 ILE HD12 H 1 0.847 0.004 . 1 . . 755 . A 90 ILE HD12 . 30505 1 1006 . 1 1 90 90 ILE HD13 H 1 0.847 0.004 . 1 . . 755 . A 90 ILE HD13 . 30505 1 1007 . 1 1 90 90 ILE C C 13 172.575 . . 1 . . 332 . A 90 ILE C . 30505 1 1008 . 1 1 90 90 ILE CA C 13 62.516 0.023 . 1 . . 327 . A 90 ILE CA . 30505 1 1009 . 1 1 90 90 ILE CB C 13 40.126 0.043 . 1 . . 328 . A 90 ILE CB . 30505 1 1010 . 1 1 90 90 ILE CG1 C 13 27.286 0.036 . 1 . . 748 . A 90 ILE CG1 . 30505 1 1011 . 1 1 90 90 ILE CG2 C 13 18.023 0.066 . 1 . . 749 . A 90 ILE CG2 . 30505 1 1012 . 1 1 90 90 ILE CD1 C 13 13.712 0.023 . 1 . . 750 . A 90 ILE CD1 . 30505 1 1013 . 1 1 90 90 ILE N N 15 124.221 0.017 . 1 . . 138 . A 90 ILE N . 30505 1 stop_ save_