data_31309 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31309 _Entry.Title ; Solution structure of the Cys-rich domain of the 15 kDa selenoprotein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-07-16 _Entry.Accession_date 2026-07-16 _Entry.Last_release_date 2026-08-05 _Entry.Original_release_date 2026-08-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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_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 R. Williams R. . . . 31309 2 L. Gierasch L. . . . 31309 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CHAPERONE . 31309 'Endoplasmic Reticulum' . 31309 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31309 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 189 31309 '15N chemical shifts' 58 31309 '1H chemical shifts' 331 31309 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 . . 2026-10-29 . original BMRB . 31309 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 37EI 'BMRB Entry Tracking System' 31309 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31309 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42854909 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The cysteine-rich domain of SEP15, a selenoprotein co-chaperone of the ER chaperone, UDP-glucose:glycoprotein glucosyltransferase, adopts a novel fold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 113629 _Citation.Page_last 113629 _Citation.Year 2026 _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 R. Williams R. . . . 31309 1 2 K. Guay K. . . . 31309 1 3 O. 'Hurlbut Lesk' O. . . . 31309 1 4 D. Hebert D. . . . 31309 1 5 L. Gierasch L. . . . 31309 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31309 _Assembly.ID 1 _Assembly.Name 'Selenoprotein F' _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 unit_1 1 $entity_1 A A yes . . . . . . 31309 1 2 unit_2 1 $entity_1 B B yes . . . . . . 31309 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 10 10 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . . . 31309 1 2 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . . . 31309 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 31309 1 4 disulfide single . 2 . 1 CYS 10 10 SG . 2 . 1 CYS 42 42 SG . . . . . . . . . . . . 31309 1 5 disulfide single . 2 . 1 CYS 21 21 SG . 2 . 1 CYS 43 43 SG . . . . . . . . . . . . 31309 1 6 disulfide single . 2 . 1 CYS 24 24 SG . 2 . 1 CYS 39 39 SG . . . . . . . . . . . . 31309 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31309 _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,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FGAEFSSEACRELGFSSNLL CSSCDLLGQFNLLQLDPDCR GCCQEEAQFETK ; _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 52 _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 5744.364 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '15 kDa selenoprotein' common 31309 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PHE . 31309 1 2 . GLY . 31309 1 3 . ALA . 31309 1 4 . GLU . 31309 1 5 . PHE . 31309 1 6 . SER . 31309 1 7 . SER . 31309 1 8 . GLU . 31309 1 9 . ALA . 31309 1 10 . CYS . 31309 1 11 . ARG . 31309 1 12 . GLU . 31309 1 13 . LEU . 31309 1 14 . GLY . 31309 1 15 . PHE . 31309 1 16 . SER . 31309 1 17 . SER . 31309 1 18 . ASN . 31309 1 19 . LEU . 31309 1 20 . LEU . 31309 1 21 . CYS . 31309 1 22 . SER . 31309 1 23 . SER . 31309 1 24 . CYS . 31309 1 25 . ASP . 31309 1 26 . LEU . 31309 1 27 . LEU . 31309 1 28 . GLY . 31309 1 29 . GLN . 31309 1 30 . PHE . 31309 1 31 . ASN . 31309 1 32 . LEU . 31309 1 33 . LEU . 31309 1 34 . GLN . 31309 1 35 . LEU . 31309 1 36 . ASP . 31309 1 37 . PRO . 31309 1 38 . ASP . 31309 1 39 . CYS . 31309 1 40 . ARG . 31309 1 41 . GLY . 31309 1 42 . CYS . 31309 1 43 . CYS . 31309 1 44 . GLN . 31309 1 45 . GLU . 31309 1 46 . GLU . 31309 1 47 . ALA . 31309 1 48 . GLN . 31309 1 49 . PHE . 31309 1 50 . GLU . 31309 1 51 . THR . 31309 1 52 . LYS . 31309 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 . PHE 1 1 31309 1 . GLY 2 2 31309 1 . ALA 3 3 31309 1 . GLU 4 4 31309 1 . PHE 5 5 31309 1 . SER 6 6 31309 1 . SER 7 7 31309 1 . GLU 8 8 31309 1 . ALA 9 9 31309 1 . CYS 10 10 31309 1 . ARG 11 11 31309 1 . GLU 12 12 31309 1 . LEU 13 13 31309 1 . GLY 14 14 31309 1 . PHE 15 15 31309 1 . SER 16 16 31309 1 . SER 17 17 31309 1 . ASN 18 18 31309 1 . LEU 19 19 31309 1 . LEU 20 20 31309 1 . CYS 21 21 31309 1 . SER 22 22 31309 1 . SER 23 23 31309 1 . CYS 24 24 31309 1 . ASP 25 25 31309 1 . LEU 26 26 31309 1 . LEU 27 27 31309 1 . GLY 28 28 31309 1 . GLN 29 29 31309 1 . PHE 30 30 31309 1 . ASN 31 31 31309 1 . LEU 32 32 31309 1 . LEU 33 33 31309 1 . GLN 34 34 31309 1 . LEU 35 35 31309 1 . ASP 36 36 31309 1 . PRO 37 37 31309 1 . ASP 38 38 31309 1 . CYS 39 39 31309 1 . ARG 40 40 31309 1 . GLY 41 41 31309 1 . CYS 42 42 31309 1 . CYS 43 43 31309 1 . GLN 44 44 31309 1 . GLU 45 45 31309 1 . GLU 46 46 31309 1 . ALA 47 47 31309 1 . GLN 48 48 31309 1 . PHE 49 49 31309 1 . GLU 50 50 31309 1 . THR 51 51 31309 1 . LYS 52 52 31309 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 31309 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'SELENOF, SEP15' . 31309 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 31309 _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' . . 562 Escherichia coli SHuffle . . . . . . . . . 31309 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31309 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '800 uM [U-15N] CRD, 20 mM MES, 100 mM sodium chloride, 10 uM DSS, 0.02 % w/v sodium azide, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CRD [U-15N] . . 1 $entity_1 . . 800 . . uM . . . . 31309 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 31309 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31309 1 4 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 31309 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 31309 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31309 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '800 uM [U-13C; U-15N] CRD, 20 mM NA MES, 100 mM sodium chloride, 10 uM DSS, 0.02 % w/v sodium azide, 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 CRD '[U-13C; U-15N]' . . 1 $entity_1 . . 800 . . uM . . . . 31309 2 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 31309 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31309 2 4 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 31309 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 31309 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31309 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '400 uM CRD, 20 mM MES, 100 mM sodium chloride, 10 uM DSS, 0.02 % w/v sodium azide, 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 CRD 'natural abundance' . . 1 $entity_1 . . 400 . . uM . . . . 31309 3 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 31309 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31309 3 4 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 31309 3 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 31309 3 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 31309 _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' 100 . mM 31309 1 pH 6 . pH 31309 1 pressure 1 . atm 31309 1 temperature 298 . K 31309 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31309 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31309 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31309 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31309 _Software.ID 2 _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' . . 31309 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31309 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31309 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Lee . . 31309 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31309 3 'peak picking' . 31309 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31309 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _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' . . 31309 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31309 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 31309 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31309 _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 'AVANCE III' . 600 . . . 31309 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 31309 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D Proton' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 2 '1D Proton' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 5 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 6 '1D Proton' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 8 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 9 '3D HN(CO)CA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 10 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 11 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 12 '3D HCCH-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 14 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 1 15 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31309 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 31309 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31309 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31309 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31309 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 31309 _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 '1D Proton' . . . 31309 1 2 '1D Proton' . . . 31309 1 3 '2D 1H-13C HSQC' . . . 31309 1 4 '2D 1H-15N HSQC' . . . 31309 1 5 '3D 1H-13C NOESY aliphatic' . . . 31309 1 6 '1D Proton' . . . 31309 1 7 '2D 1H-1H NOESY' . . . 31309 1 8 '3D HNCA' . . . 31309 1 9 '3D HN(CO)CA' . . . 31309 1 10 '3D HNCACB' . . . 31309 1 11 '3D CBCA(CO)NH' . . . 31309 1 12 '3D HCCH-COSY' . . . 31309 1 13 '3D HCCH-TOCSY' . . . 31309 1 14 '3D 1H-15N TOCSY' . . . 31309 1 15 '3D 1H-15N NOESY' . . . 31309 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 PHE HA H 1 4.332 0.004 . 1 . . . . A 1 PHE HA . 31309 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.130 0.002 . 2 . . . . A 1 PHE HB2 . 31309 1 3 . 1 . 1 1 1 PHE HB3 H 1 3.321 0.002 . 2 . . . . A 1 PHE HB3 . 31309 1 4 . 1 . 1 1 1 PHE HD1 H 1 7.342 0.000 . 3 . . . . A 1 PHE HD1 . 31309 1 5 . 1 . 1 1 1 PHE HD2 H 1 7.342 0.000 . 3 . . . . A 1 PHE HD2 . 31309 1 6 . 1 . 1 1 1 PHE HE1 H 1 7.391 0.000 . 3 . . . . A 1 PHE HE1 . 31309 1 7 . 1 . 1 1 1 PHE HE2 H 1 7.391 0.000 . 3 . . . . A 1 PHE HE2 . 31309 1 8 . 1 . 1 1 1 PHE CA C 13 57.333 0.011 . 1 . . . . A 1 PHE CA . 31309 1 9 . 1 . 1 1 1 PHE CB C 13 39.979 0.006 . 1 . . . . A 1 PHE CB . 31309 1 10 . 1 . 1 2 2 GLY H H 1 8.773 0.001 . 1 . . . . A 2 GLY H . 31309 1 11 . 1 . 1 2 2 GLY HA2 H 1 4.060 0.005 . 2 . . . . A 2 GLY HA2 . 31309 1 12 . 1 . 1 2 2 GLY HA3 H 1 4.060 0.005 . 2 . . . . A 2 GLY HA3 . 31309 1 13 . 1 . 1 2 2 GLY CA C 13 44.903 0.025 . 1 . . . . A 2 GLY CA . 31309 1 14 . 1 . 1 2 2 GLY N N 15 111.228 0.022 . 1 . . . . A 2 GLY N . 31309 1 15 . 1 . 1 3 3 ALA H H 1 8.415 0.000 . 1 . . . . A 3 ALA H . 31309 1 16 . 1 . 1 3 3 ALA HA H 1 4.245 0.002 . 1 . . . . A 3 ALA HA . 31309 1 17 . 1 . 1 3 3 ALA HB1 H 1 1.403 0.002 . 1 . . . . A 3 ALA HB1 . 31309 1 18 . 1 . 1 3 3 ALA HB2 H 1 1.403 0.002 . 1 . . . . A 3 ALA HB2 . 31309 1 19 . 1 . 1 3 3 ALA HB3 H 1 1.403 0.002 . 1 . . . . A 3 ALA HB3 . 31309 1 20 . 1 . 1 3 3 ALA C C 13 173.708 0.000 . 1 . . . . A 3 ALA C . 31309 1 21 . 1 . 1 3 3 ALA CA C 13 53.328 0.003 . 1 . . . . A 3 ALA CA . 31309 1 22 . 1 . 1 3 3 ALA CB C 13 18.963 0.016 . 1 . . . . A 3 ALA CB . 31309 1 23 . 1 . 1 3 3 ALA N N 15 124.237 0.029 . 1 . . . . A 3 ALA N . 31309 1 24 . 1 . 1 4 4 GLU H H 1 8.532 0.002 . 1 . . . . A 4 GLU H . 31309 1 25 . 1 . 1 4 4 GLU HA H 1 4.187 0.002 . 1 . . . . A 4 GLU HA . 31309 1 26 . 1 . 1 4 4 GLU HB2 H 1 1.791 0.005 . 2 . . . . A 4 GLU HB2 . 31309 1 27 . 1 . 1 4 4 GLU HB3 H 1 1.890 0.005 . 2 . . . . A 4 GLU HB3 . 31309 1 28 . 1 . 1 4 4 GLU HG2 H 1 2.035 0.005 . 2 . . . . A 4 GLU HG2 . 31309 1 29 . 1 . 1 4 4 GLU HG3 H 1 2.135 0.004 . 2 . . . . A 4 GLU HG3 . 31309 1 30 . 1 . 1 4 4 GLU C C 13 177.916 0.000 . 1 . . . . A 4 GLU C . 31309 1 31 . 1 . 1 4 4 GLU CA C 13 56.734 0.031 . 1 . . . . A 4 GLU CA . 31309 1 32 . 1 . 1 4 4 GLU CB C 13 29.505 0.011 . 1 . . . . A 4 GLU CB . 31309 1 33 . 1 . 1 4 4 GLU CG C 13 36.130 0.019 . 1 . . . . A 4 GLU CG . 31309 1 34 . 1 . 1 4 4 GLU N N 15 118.178 0.043 . 1 . . . . A 4 GLU N . 31309 1 35 . 1 . 1 5 5 PHE H H 1 8.168 0.001 . 1 . . . . A 5 PHE H . 31309 1 36 . 1 . 1 5 5 PHE HA H 1 4.619 0.003 . 1 . . . . A 5 PHE HA . 31309 1 37 . 1 . 1 5 5 PHE HB2 H 1 2.957 0.004 . 2 . . . . A 5 PHE HB2 . 31309 1 38 . 1 . 1 5 5 PHE HB3 H 1 3.075 0.005 . 2 . . . . A 5 PHE HB3 . 31309 1 39 . 1 . 1 5 5 PHE HD1 H 1 7.155 0.006 . 3 . . . . A 5 PHE HD1 . 31309 1 40 . 1 . 1 5 5 PHE HD2 H 1 7.155 0.006 . 3 . . . . A 5 PHE HD2 . 31309 1 41 . 1 . 1 5 5 PHE HE1 H 1 7.381 0.002 . 3 . . . . A 5 PHE HE1 . 31309 1 42 . 1 . 1 5 5 PHE HE2 H 1 7.381 0.002 . 3 . . . . A 5 PHE HE2 . 31309 1 43 . 1 . 1 5 5 PHE C C 13 176.138 0.000 . 1 . . . . A 5 PHE C . 31309 1 44 . 1 . 1 5 5 PHE CA C 13 57.315 0.071 . 1 . . . . A 5 PHE CA . 31309 1 45 . 1 . 1 5 5 PHE CB C 13 40.325 0.045 . 1 . . . . A 5 PHE CB . 31309 1 46 . 1 . 1 5 5 PHE N N 15 120.128 0.030 . 1 . . . . A 5 PHE N . 31309 1 47 . 1 . 1 6 6 SER H H 1 7.796 0.002 . 1 . . . . A 6 SER H . 31309 1 48 . 1 . 1 6 6 SER HA H 1 4.354 0.011 . 1 . . . . A 6 SER HA . 31309 1 49 . 1 . 1 6 6 SER HB2 H 1 3.986 0.004 . 2 . . . . A 6 SER HB2 . 31309 1 50 . 1 . 1 6 6 SER HB3 H 1 4.148 0.004 . 2 . . . . A 6 SER HB3 . 31309 1 51 . 1 . 1 6 6 SER C C 13 175.072 0.000 . 1 . . . . A 6 SER C . 31309 1 52 . 1 . 1 6 6 SER CA C 13 57.059 0.045 . 1 . . . . A 6 SER CA . 31309 1 53 . 1 . 1 6 6 SER CB C 13 64.710 0.013 . 1 . . . . A 6 SER CB . 31309 1 54 . 1 . 1 6 6 SER N N 15 115.274 0.036 . 1 . . . . A 6 SER N . 31309 1 55 . 1 . 1 7 7 SER H H 1 8.762 0.002 . 1 . . . . A 7 SER H . 31309 1 56 . 1 . 1 7 7 SER HA H 1 4.134 0.003 . 1 . . . . A 7 SER HA . 31309 1 57 . 1 . 1 7 7 SER HB2 H 1 3.906 0.004 . 2 . . . . A 7 SER HB2 . 31309 1 58 . 1 . 1 7 7 SER HB3 H 1 3.954 0.003 . 2 . . . . A 7 SER HB3 . 31309 1 59 . 1 . 1 7 7 SER CA C 13 60.884 0.117 . 1 . . . . A 7 SER CA . 31309 1 60 . 1 . 1 7 7 SER CB C 13 62.701 0.040 . 1 . . . . A 7 SER CB . 31309 1 61 . 1 . 1 7 7 SER N N 15 117.591 0.049 . 1 . . . . A 7 SER N . 31309 1 62 . 1 . 1 8 8 GLU H H 1 8.682 0.003 . 1 . . . . A 8 GLU H . 31309 1 63 . 1 . 1 8 8 GLU HA H 1 4.049 0.005 . 1 . . . . A 8 GLU HA . 31309 1 64 . 1 . 1 8 8 GLU HB2 H 1 1.995 0.008 . 2 . . . . A 8 GLU HB2 . 31309 1 65 . 1 . 1 8 8 GLU HB3 H 1 2.019 0.012 . 2 . . . . A 8 GLU HB3 . 31309 1 66 . 1 . 1 8 8 GLU HG2 H 1 2.316 0.016 . 2 . . . . A 8 GLU HG2 . 31309 1 67 . 1 . 1 8 8 GLU HG3 H 1 2.356 0.003 . 2 . . . . A 8 GLU HG3 . 31309 1 68 . 1 . 1 8 8 GLU C C 13 176.879 0.000 . 1 . . . . A 8 GLU C . 31309 1 69 . 1 . 1 8 8 GLU CA C 13 59.609 0.070 . 1 . . . . A 8 GLU CA . 31309 1 70 . 1 . 1 8 8 GLU CB C 13 29.103 0.019 . 1 . . . . A 8 GLU CB . 31309 1 71 . 1 . 1 8 8 GLU CG C 13 36.533 0.034 . 1 . . . . A 8 GLU CG . 31309 1 72 . 1 . 1 8 8 GLU N N 15 121.608 0.020 . 1 . . . . A 8 GLU N . 31309 1 73 . 1 . 1 9 9 ALA H H 1 7.980 0.001 . 1 . . . . A 9 ALA H . 31309 1 74 . 1 . 1 9 9 ALA HA H 1 4.154 0.006 . 1 . . . . A 9 ALA HA . 31309 1 75 . 1 . 1 9 9 ALA HB1 H 1 1.497 0.004 . 1 . . . . A 9 ALA HB1 . 31309 1 76 . 1 . 1 9 9 ALA HB2 H 1 1.497 0.004 . 1 . . . . A 9 ALA HB2 . 31309 1 77 . 1 . 1 9 9 ALA HB3 H 1 1.497 0.004 . 1 . . . . A 9 ALA HB3 . 31309 1 78 . 1 . 1 9 9 ALA C C 13 178.413 0.000 . 1 . . . . A 9 ALA C . 31309 1 79 . 1 . 1 9 9 ALA CA C 13 54.936 0.033 . 1 . . . . A 9 ALA CA . 31309 1 80 . 1 . 1 9 9 ALA CB C 13 18.208 0.013 . 1 . . . . A 9 ALA CB . 31309 1 81 . 1 . 1 9 9 ALA N N 15 123.103 0.041 . 1 . . . . A 9 ALA N . 31309 1 82 . 1 . 1 10 10 CYS H H 1 8.293 0.002 . 1 . . . . A 10 CYS H . 31309 1 83 . 1 . 1 10 10 CYS HA H 1 4.530 0.007 . 1 . . . . A 10 CYS HA . 31309 1 84 . 1 . 1 10 10 CYS HB2 H 1 3.207 0.020 . 2 . . . . A 10 CYS HB2 . 31309 1 85 . 1 . 1 10 10 CYS HB3 H 1 3.274 0.009 . 2 . . . . A 10 CYS HB3 . 31309 1 86 . 1 . 1 10 10 CYS C C 13 180.907 0.000 . 1 . . . . A 10 CYS C . 31309 1 87 . 1 . 1 10 10 CYS CA C 13 59.691 0.051 . 1 . . . . A 10 CYS CA . 31309 1 88 . 1 . 1 10 10 CYS CB C 13 40.120 0.020 . 1 . . . . A 10 CYS CB . 31309 1 89 . 1 . 1 10 10 CYS N N 15 116.222 0.044 . 1 . . . . A 10 CYS N . 31309 1 90 . 1 . 1 11 11 ARG H H 1 8.089 0.002 . 1 . . . . A 11 ARG H . 31309 1 91 . 1 . 1 11 11 ARG HA H 1 4.315 0.011 . 1 . . . . A 11 ARG HA . 31309 1 92 . 1 . 1 11 11 ARG HB2 H 1 1.966 0.003 . 2 . . . . A 11 ARG HB2 . 31309 1 93 . 1 . 1 11 11 ARG HB3 H 1 1.987 0.013 . 2 . . . . A 11 ARG HB3 . 31309 1 94 . 1 . 1 11 11 ARG HG2 H 1 1.645 0.023 . 2 . . . . A 11 ARG HG2 . 31309 1 95 . 1 . 1 11 11 ARG HG3 H 1 1.729 0.031 . 2 . . . . A 11 ARG HG3 . 31309 1 96 . 1 . 1 11 11 ARG HD2 H 1 3.242 0.009 . 2 . . . . A 11 ARG HD2 . 31309 1 97 . 1 . 1 11 11 ARG HD3 H 1 3.271 0.012 . 2 . . . . A 11 ARG HD3 . 31309 1 98 . 1 . 1 11 11 ARG HE H 1 8.305 0.000 . 1 . . . . A 11 ARG HE . 31309 1 99 . 1 . 1 11 11 ARG C C 13 180.969 0.000 . 1 . . . . A 11 ARG C . 31309 1 100 . 1 . 1 11 11 ARG CA C 13 58.878 0.020 . 1 . . . . A 11 ARG CA . 31309 1 101 . 1 . 1 11 11 ARG CB C 13 29.630 0.066 . 1 . . . . A 11 ARG CB . 31309 1 102 . 1 . 1 11 11 ARG CG C 13 26.997 0.012 . 1 . . . . A 11 ARG CG . 31309 1 103 . 1 . 1 11 11 ARG CD C 13 42.977 0.035 . 1 . . . . A 11 ARG CD . 31309 1 104 . 1 . 1 11 11 ARG N N 15 120.998 0.039 . 1 . . . . A 11 ARG N . 31309 1 105 . 1 . 1 11 11 ARG NE N 15 84.323 0.026 . 1 . . . . A 11 ARG NE . 31309 1 106 . 1 . 1 12 12 GLU H H 1 8.058 0.007 . 1 . . . . A 12 GLU H . 31309 1 107 . 1 . 1 12 12 GLU HA H 1 4.037 0.004 . 1 . . . . A 12 GLU HA . 31309 1 108 . 1 . 1 12 12 GLU HB2 H 1 2.140 0.003 . 2 . . . . A 12 GLU HB2 . 31309 1 109 . 1 . 1 12 12 GLU HB3 H 1 2.140 0.003 . 2 . . . . A 12 GLU HB3 . 31309 1 110 . 1 . 1 12 12 GLU HG2 H 1 2.317 0.005 . 2 . . . . A 12 GLU HG2 . 31309 1 111 . 1 . 1 12 12 GLU HG3 H 1 2.419 0.009 . 2 . . . . A 12 GLU HG3 . 31309 1 112 . 1 . 1 12 12 GLU C C 13 181.008 0.000 . 1 . . . . A 12 GLU C . 31309 1 113 . 1 . 1 12 12 GLU CA C 13 59.007 0.123 . 1 . . . . A 12 GLU CA . 31309 1 114 . 1 . 1 12 12 GLU CB C 13 29.228 0.018 . 1 . . . . A 12 GLU CB . 31309 1 115 . 1 . 1 12 12 GLU CG C 13 36.318 0.049 . 1 . . . . A 12 GLU CG . 31309 1 116 . 1 . 1 12 12 GLU N N 15 121.001 0.045 . 1 . . . . A 12 GLU N . 31309 1 117 . 1 . 1 13 13 LEU H H 1 7.490 0.003 . 1 . . . . A 13 LEU H . 31309 1 118 . 1 . 1 13 13 LEU HA H 1 4.122 0.006 . 1 . . . . A 13 LEU HA . 31309 1 119 . 1 . 1 13 13 LEU HB2 H 1 1.337 0.008 . 2 . . . . A 13 LEU HB2 . 31309 1 120 . 1 . 1 13 13 LEU HB3 H 1 1.897 0.006 . 2 . . . . A 13 LEU HB3 . 31309 1 121 . 1 . 1 13 13 LEU HG H 1 1.793 0.007 . 1 . . . . A 13 LEU HG . 31309 1 122 . 1 . 1 13 13 LEU HD11 H 1 0.989 0.027 . 2 . . . . A 13 LEU HD11 . 31309 1 123 . 1 . 1 13 13 LEU HD12 H 1 0.989 0.027 . 2 . . . . A 13 LEU HD12 . 31309 1 124 . 1 . 1 13 13 LEU HD13 H 1 0.989 0.027 . 2 . . . . A 13 LEU HD13 . 31309 1 125 . 1 . 1 13 13 LEU HD21 H 1 0.885 0.041 . 2 . . . . A 13 LEU HD21 . 31309 1 126 . 1 . 1 13 13 LEU HD22 H 1 0.885 0.041 . 2 . . . . A 13 LEU HD22 . 31309 1 127 . 1 . 1 13 13 LEU HD23 H 1 0.885 0.041 . 2 . . . . A 13 LEU HD23 . 31309 1 128 . 1 . 1 13 13 LEU C C 13 178.411 0.000 . 1 . . . . A 13 LEU C . 31309 1 129 . 1 . 1 13 13 LEU CA C 13 55.693 0.009 . 1 . . . . A 13 LEU CA . 31309 1 130 . 1 . 1 13 13 LEU CB C 13 43.057 0.062 . 1 . . . . A 13 LEU CB . 31309 1 131 . 1 . 1 13 13 LEU CD1 C 13 25.944 0.074 . 2 . . . . A 13 LEU CD1 . 31309 1 132 . 1 . 1 13 13 LEU CD2 C 13 22.832 0.046 . 2 . . . . A 13 LEU CD2 . 31309 1 133 . 1 . 1 13 13 LEU N N 15 118.192 0.043 . 1 . . . . A 13 LEU N . 31309 1 134 . 1 . 1 14 14 GLY H H 1 7.588 0.002 . 1 . . . . A 14 GLY H . 31309 1 135 . 1 . 1 14 14 GLY HA2 H 1 3.582 0.009 . 2 . . . . A 14 GLY HA2 . 31309 1 136 . 1 . 1 14 14 GLY HA3 H 1 4.083 0.009 . 2 . . . . A 14 GLY HA3 . 31309 1 137 . 1 . 1 14 14 GLY C C 13 176.785 0.000 . 1 . . . . A 14 GLY C . 31309 1 138 . 1 . 1 14 14 GLY CA C 13 44.768 0.027 . 1 . . . . A 14 GLY CA . 31309 1 139 . 1 . 1 14 14 GLY N N 15 104.822 0.023 . 1 . . . . A 14 GLY N . 31309 1 140 . 1 . 1 15 15 PHE H H 1 7.428 0.006 . 1 . . . . A 15 PHE H . 31309 1 141 . 1 . 1 15 15 PHE HA H 1 5.122 0.008 . 1 . . . . A 15 PHE HA . 31309 1 142 . 1 . 1 15 15 PHE HB2 H 1 2.833 0.004 . 2 . . . . A 15 PHE HB2 . 31309 1 143 . 1 . 1 15 15 PHE HB3 H 1 3.277 0.006 . 2 . . . . A 15 PHE HB3 . 31309 1 144 . 1 . 1 15 15 PHE HD1 H 1 7.454 0.003 . 3 . . . . A 15 PHE HD1 . 31309 1 145 . 1 . 1 15 15 PHE HD2 H 1 7.454 0.003 . 3 . . . . A 15 PHE HD2 . 31309 1 146 . 1 . 1 15 15 PHE HE1 H 1 7.192 0.006 . 3 . . . . A 15 PHE HE1 . 31309 1 147 . 1 . 1 15 15 PHE HE2 H 1 7.192 0.006 . 3 . . . . A 15 PHE HE2 . 31309 1 148 . 1 . 1 15 15 PHE C C 13 173.713 0.000 . 1 . . . . A 15 PHE C . 31309 1 149 . 1 . 1 15 15 PHE CA C 13 55.878 0.037 . 1 . . . . A 15 PHE CA . 31309 1 150 . 1 . 1 15 15 PHE CB C 13 40.119 0.035 . 1 . . . . A 15 PHE CB . 31309 1 151 . 1 . 1 15 15 PHE N N 15 117.405 0.054 . 1 . . . . A 15 PHE N . 31309 1 152 . 1 . 1 16 16 SER H H 1 8.195 0.001 . 1 . . . . A 16 SER H . 31309 1 153 . 1 . 1 16 16 SER HA H 1 4.554 0.003 . 1 . . . . A 16 SER HA . 31309 1 154 . 1 . 1 16 16 SER HB2 H 1 3.823 0.008 . 2 . . . . A 16 SER HB2 . 31309 1 155 . 1 . 1 16 16 SER HB3 H 1 4.167 0.004 . 2 . . . . A 16 SER HB3 . 31309 1 156 . 1 . 1 16 16 SER C C 13 176.577 0.000 . 1 . . . . A 16 SER C . 31309 1 157 . 1 . 1 16 16 SER CA C 13 57.381 0.083 . 1 . . . . A 16 SER CA . 31309 1 158 . 1 . 1 16 16 SER CB C 13 64.433 0.023 . 1 . . . . A 16 SER CB . 31309 1 159 . 1 . 1 16 16 SER N N 15 116.849 0.028 . 1 . . . . A 16 SER N . 31309 1 160 . 1 . 1 17 17 SER H H 1 8.861 0.001 . 1 . . . . A 17 SER H . 31309 1 161 . 1 . 1 17 17 SER HA H 1 4.299 0.005 . 1 . . . . A 17 SER HA . 31309 1 162 . 1 . 1 17 17 SER HB2 H 1 3.874 0.003 . 2 . . . . A 17 SER HB2 . 31309 1 163 . 1 . 1 17 17 SER HB3 H 1 3.994 0.006 . 2 . . . . A 17 SER HB3 . 31309 1 164 . 1 . 1 17 17 SER CA C 13 60.409 0.015 . 1 . . . . A 17 SER CA . 31309 1 165 . 1 . 1 17 17 SER CB C 13 62.721 0.027 . 1 . . . . A 17 SER CB . 31309 1 166 . 1 . 1 17 17 SER N N 15 119.411 0.035 . 1 . . . . A 17 SER N . 31309 1 167 . 1 . 1 18 18 ASN H H 1 8.104 0.003 . 1 . . . . A 18 ASN H . 31309 1 168 . 1 . 1 18 18 ASN HA H 1 4.733 0.009 . 1 . . . . A 18 ASN HA . 31309 1 169 . 1 . 1 18 18 ASN HB2 H 1 2.707 0.009 . 2 . . . . A 18 ASN HB2 . 31309 1 170 . 1 . 1 18 18 ASN HB3 H 1 2.722 0.005 . 2 . . . . A 18 ASN HB3 . 31309 1 171 . 1 . 1 18 18 ASN HD21 H 1 7.450 0.003 . 2 . . . . A 18 ASN HD21 . 31309 1 172 . 1 . 1 18 18 ASN HD22 H 1 6.746 0.012 . 2 . . . . A 18 ASN HD22 . 31309 1 173 . 1 . 1 18 18 ASN C C 13 174.346 0.000 . 1 . . . . A 18 ASN C . 31309 1 174 . 1 . 1 18 18 ASN CA C 13 51.883 0.010 . 1 . . . . A 18 ASN CA . 31309 1 175 . 1 . 1 18 18 ASN CB C 13 37.936 0.002 . 1 . . . . A 18 ASN CB . 31309 1 176 . 1 . 1 18 18 ASN N N 15 118.517 0.031 . 1 . . . . A 18 ASN N . 31309 1 177 . 1 . 1 18 18 ASN ND2 N 15 111.951 0.069 . 1 . . . . A 18 ASN ND2 . 31309 1 178 . 1 . 1 19 19 LEU H H 1 6.909 0.002 . 1 . . . . A 19 LEU H . 31309 1 179 . 1 . 1 19 19 LEU HA H 1 4.025 0.008 . 1 . . . . A 19 LEU HA . 31309 1 180 . 1 . 1 19 19 LEU HB2 H 1 1.685 0.015 . 2 . . . . A 19 LEU HB2 . 31309 1 181 . 1 . 1 19 19 LEU HB3 H 1 1.707 0.010 . 2 . . . . A 19 LEU HB3 . 31309 1 182 . 1 . 1 19 19 LEU HG H 1 1.004 0.006 . 1 . . . . A 19 LEU HG . 31309 1 183 . 1 . 1 19 19 LEU HD11 H 1 0.785 0.005 . 2 . . . . A 19 LEU HD11 . 31309 1 184 . 1 . 1 19 19 LEU HD12 H 1 0.785 0.005 . 2 . . . . A 19 LEU HD12 . 31309 1 185 . 1 . 1 19 19 LEU HD13 H 1 0.785 0.005 . 2 . . . . A 19 LEU HD13 . 31309 1 186 . 1 . 1 19 19 LEU HD21 H 1 0.478 0.002 . 2 . . . . A 19 LEU HD21 . 31309 1 187 . 1 . 1 19 19 LEU HD22 H 1 0.478 0.002 . 2 . . . . A 19 LEU HD22 . 31309 1 188 . 1 . 1 19 19 LEU HD23 H 1 0.478 0.002 . 2 . . . . A 19 LEU HD23 . 31309 1 189 . 1 . 1 19 19 LEU C C 13 174.061 0.000 . 1 . . . . A 19 LEU C . 31309 1 190 . 1 . 1 19 19 LEU CA C 13 55.669 0.060 . 1 . . . . A 19 LEU CA . 31309 1 191 . 1 . 1 19 19 LEU CB C 13 43.068 0.045 . 1 . . . . A 19 LEU CB . 31309 1 192 . 1 . 1 19 19 LEU CG C 13 27.209 0.183 . 1 . . . . A 19 LEU CG . 31309 1 193 . 1 . 1 19 19 LEU CD1 C 13 23.625 0.048 . 2 . . . . A 19 LEU CD1 . 31309 1 194 . 1 . 1 19 19 LEU CD2 C 13 26.391 0.045 . 2 . . . . A 19 LEU CD2 . 31309 1 195 . 1 . 1 19 19 LEU N N 15 120.624 0.021 . 1 . . . . A 19 LEU N . 31309 1 196 . 1 . 1 20 20 LEU H H 1 8.332 0.004 . 1 . . . . A 20 LEU H . 31309 1 197 . 1 . 1 20 20 LEU HA H 1 5.326 0.009 . 1 . . . . A 20 LEU HA . 31309 1 198 . 1 . 1 20 20 LEU HB2 H 1 1.711 0.006 . 2 . . . . A 20 LEU HB2 . 31309 1 199 . 1 . 1 20 20 LEU HB3 H 1 1.807 0.007 . 2 . . . . A 20 LEU HB3 . 31309 1 200 . 1 . 1 20 20 LEU HG H 1 1.817 0.011 . 1 . . . . A 20 LEU HG . 31309 1 201 . 1 . 1 20 20 LEU HD11 H 1 0.903 0.008 . 2 . . . . A 20 LEU HD11 . 31309 1 202 . 1 . 1 20 20 LEU HD12 H 1 0.903 0.008 . 2 . . . . A 20 LEU HD12 . 31309 1 203 . 1 . 1 20 20 LEU HD13 H 1 0.903 0.008 . 2 . . . . A 20 LEU HD13 . 31309 1 204 . 1 . 1 20 20 LEU HD21 H 1 0.777 0.022 . 2 . . . . A 20 LEU HD21 . 31309 1 205 . 1 . 1 20 20 LEU HD22 H 1 0.777 0.022 . 2 . . . . A 20 LEU HD22 . 31309 1 206 . 1 . 1 20 20 LEU HD23 H 1 0.777 0.022 . 2 . . . . A 20 LEU HD23 . 31309 1 207 . 1 . 1 20 20 LEU C C 13 175.548 0.000 . 1 . . . . A 20 LEU C . 31309 1 208 . 1 . 1 20 20 LEU CA C 13 52.889 0.041 . 1 . . . . A 20 LEU CA . 31309 1 209 . 1 . 1 20 20 LEU CB C 13 43.440 0.040 . 1 . . . . A 20 LEU CB . 31309 1 210 . 1 . 1 20 20 LEU CG C 13 26.868 0.087 . 1 . . . . A 20 LEU CG . 31309 1 211 . 1 . 1 20 20 LEU CD1 C 13 25.619 0.047 . 2 . . . . A 20 LEU CD1 . 31309 1 212 . 1 . 1 20 20 LEU CD2 C 13 22.782 0.027 . 2 . . . . A 20 LEU CD2 . 31309 1 213 . 1 . 1 20 20 LEU N N 15 130.993 0.033 . 1 . . . . A 20 LEU N . 31309 1 214 . 1 . 1 21 21 CYS H H 1 8.769 0.003 . 1 . . . . A 21 CYS H . 31309 1 215 . 1 . 1 21 21 CYS HA H 1 4.506 0.004 . 1 . . . . A 21 CYS HA . 31309 1 216 . 1 . 1 21 21 CYS HB2 H 1 2.816 0.002 . 2 . . . . A 21 CYS HB2 . 31309 1 217 . 1 . 1 21 21 CYS HB3 H 1 3.106 0.004 . 2 . . . . A 21 CYS HB3 . 31309 1 218 . 1 . 1 21 21 CYS C C 13 179.520 0.000 . 1 . . . . A 21 CYS C . 31309 1 219 . 1 . 1 21 21 CYS CA C 13 57.296 0.040 . 1 . . . . A 21 CYS CA . 31309 1 220 . 1 . 1 21 21 CYS CB C 13 39.469 0.079 . 1 . . . . A 21 CYS CB . 31309 1 221 . 1 . 1 21 21 CYS N N 15 122.448 0.062 . 1 . . . . A 21 CYS N . 31309 1 222 . 1 . 1 22 22 SER H H 1 8.607 0.001 . 1 . . . . A 22 SER H . 31309 1 223 . 1 . 1 22 22 SER HA H 1 4.204 0.002 . 1 . . . . A 22 SER HA . 31309 1 224 . 1 . 1 22 22 SER HB2 H 1 3.951 0.000 . 2 . . . . A 22 SER HB2 . 31309 1 225 . 1 . 1 22 22 SER HB3 H 1 3.970 0.009 . 2 . . . . A 22 SER HB3 . 31309 1 226 . 1 . 1 22 22 SER C C 13 177.916 0.000 . 1 . . . . A 22 SER C . 31309 1 227 . 1 . 1 22 22 SER CA C 13 60.096 0.057 . 1 . . . . A 22 SER CA . 31309 1 228 . 1 . 1 22 22 SER CB C 13 61.620 0.021 . 1 . . . . A 22 SER CB . 31309 1 229 . 1 . 1 22 22 SER N N 15 115.483 0.022 . 1 . . . . A 22 SER N . 31309 1 230 . 1 . 1 23 23 SER H H 1 7.946 0.002 . 1 . . . . A 23 SER H . 31309 1 231 . 1 . 1 23 23 SER HA H 1 4.432 0.006 . 1 . . . . A 23 SER HA . 31309 1 232 . 1 . 1 23 23 SER HB2 H 1 3.955 0.009 . 2 . . . . A 23 SER HB2 . 31309 1 233 . 1 . 1 23 23 SER HB3 H 1 4.424 0.008 . 2 . . . . A 23 SER HB3 . 31309 1 234 . 1 . 1 23 23 SER C C 13 177.600 0.000 . 1 . . . . A 23 SER C . 31309 1 235 . 1 . 1 23 23 SER CA C 13 60.502 0.021 . 1 . . . . A 23 SER CA . 31309 1 236 . 1 . 1 23 23 SER CB C 13 61.669 0.048 . 1 . . . . A 23 SER CB . 31309 1 237 . 1 . 1 23 23 SER N N 15 119.063 0.062 . 1 . . . . A 23 SER N . 31309 1 238 . 1 . 1 24 24 CYS H H 1 7.785 0.002 . 1 . . . . A 24 CYS H . 31309 1 239 . 1 . 1 24 24 CYS HA H 1 4.541 0.008 . 1 . . . . A 24 CYS HA . 31309 1 240 . 1 . 1 24 24 CYS HB2 H 1 2.949 0.006 . 2 . . . . A 24 CYS HB2 . 31309 1 241 . 1 . 1 24 24 CYS HB3 H 1 3.227 0.005 . 2 . . . . A 24 CYS HB3 . 31309 1 242 . 1 . 1 24 24 CYS C C 13 176.553 0.000 . 1 . . . . A 24 CYS C . 31309 1 243 . 1 . 1 24 24 CYS CA C 13 55.323 0.021 . 1 . . . . A 24 CYS CA . 31309 1 244 . 1 . 1 24 24 CYS CB C 13 35.755 0.048 . 1 . . . . A 24 CYS CB . 31309 1 245 . 1 . 1 24 24 CYS N N 15 117.543 0.051 . 1 . . . . A 24 CYS N . 31309 1 246 . 1 . 1 25 25 ASP H H 1 7.368 0.003 . 1 . . . . A 25 ASP H . 31309 1 247 . 1 . 1 25 25 ASP HA H 1 4.472 0.003 . 1 . . . . A 25 ASP HA . 31309 1 248 . 1 . 1 25 25 ASP HB2 H 1 2.807 0.015 . 2 . . . . A 25 ASP HB2 . 31309 1 249 . 1 . 1 25 25 ASP HB3 H 1 2.804 0.015 . 2 . . . . A 25 ASP HB3 . 31309 1 250 . 1 . 1 25 25 ASP C C 13 177.003 0.000 . 1 . . . . A 25 ASP C . 31309 1 251 . 1 . 1 25 25 ASP CA C 13 56.555 0.022 . 1 . . . . A 25 ASP CA . 31309 1 252 . 1 . 1 25 25 ASP CB C 13 40.156 0.000 . 1 . . . . A 25 ASP CB . 31309 1 253 . 1 . 1 25 25 ASP N N 15 117.129 0.049 . 1 . . . . A 25 ASP N . 31309 1 254 . 1 . 1 26 26 LEU H H 1 7.685 0.003 . 1 . . . . A 26 LEU H . 31309 1 255 . 1 . 1 26 26 LEU HA H 1 4.441 0.003 . 1 . . . . A 26 LEU HA . 31309 1 256 . 1 . 1 26 26 LEU HB2 H 1 1.718 0.005 . 2 . . . . A 26 LEU HB2 . 31309 1 257 . 1 . 1 26 26 LEU HB3 H 1 1.983 0.006 . 2 . . . . A 26 LEU HB3 . 31309 1 258 . 1 . 1 26 26 LEU HG H 1 1.797 0.005 . 1 . . . . A 26 LEU HG . 31309 1 259 . 1 . 1 26 26 LEU HD11 H 1 1.056 0.002 . 2 . . . . A 26 LEU HD11 . 31309 1 260 . 1 . 1 26 26 LEU HD12 H 1 1.056 0.002 . 2 . . . . A 26 LEU HD12 . 31309 1 261 . 1 . 1 26 26 LEU HD13 H 1 1.056 0.002 . 2 . . . . A 26 LEU HD13 . 31309 1 262 . 1 . 1 26 26 LEU HD21 H 1 0.875 0.003 . 2 . . . . A 26 LEU HD21 . 31309 1 263 . 1 . 1 26 26 LEU HD22 H 1 0.875 0.003 . 2 . . . . A 26 LEU HD22 . 31309 1 264 . 1 . 1 26 26 LEU HD23 H 1 0.875 0.003 . 2 . . . . A 26 LEU HD23 . 31309 1 265 . 1 . 1 26 26 LEU C C 13 176.835 0.000 . 1 . . . . A 26 LEU C . 31309 1 266 . 1 . 1 26 26 LEU CA C 13 54.691 0.028 . 1 . . . . A 26 LEU CA . 31309 1 267 . 1 . 1 26 26 LEU CB C 13 41.891 0.066 . 1 . . . . A 26 LEU CB . 31309 1 268 . 1 . 1 26 26 LEU CG C 13 27.259 0.078 . 1 . . . . A 26 LEU CG . 31309 1 269 . 1 . 1 26 26 LEU CD1 C 13 25.923 0.060 . 2 . . . . A 26 LEU CD1 . 31309 1 270 . 1 . 1 26 26 LEU CD2 C 13 23.028 0.050 . 2 . . . . A 26 LEU CD2 . 31309 1 271 . 1 . 1 26 26 LEU N N 15 119.218 0.062 . 1 . . . . A 26 LEU N . 31309 1 272 . 1 . 1 27 27 LEU H H 1 7.245 0.002 . 1 . . . . A 27 LEU H . 31309 1 273 . 1 . 1 27 27 LEU HA H 1 3.763 0.029 . 1 . . . . A 27 LEU HA . 31309 1 274 . 1 . 1 27 27 LEU HB2 H 1 1.137 0.004 . 2 . . . . A 27 LEU HB2 . 31309 1 275 . 1 . 1 27 27 LEU HB3 H 1 1.797 0.009 . 2 . . . . A 27 LEU HB3 . 31309 1 276 . 1 . 1 27 27 LEU HG H 1 1.894 0.005 . 1 . . . . A 27 LEU HG . 31309 1 277 . 1 . 1 27 27 LEU HD11 H 1 1.056 0.005 . 2 . . . . A 27 LEU HD11 . 31309 1 278 . 1 . 1 27 27 LEU HD12 H 1 1.056 0.005 . 2 . . . . A 27 LEU HD12 . 31309 1 279 . 1 . 1 27 27 LEU HD13 H 1 1.056 0.005 . 2 . . . . A 27 LEU HD13 . 31309 1 280 . 1 . 1 27 27 LEU HD21 H 1 0.442 0.005 . 2 . . . . A 27 LEU HD21 . 31309 1 281 . 1 . 1 27 27 LEU HD22 H 1 0.442 0.005 . 2 . . . . A 27 LEU HD22 . 31309 1 282 . 1 . 1 27 27 LEU HD23 H 1 0.442 0.005 . 2 . . . . A 27 LEU HD23 . 31309 1 283 . 1 . 1 27 27 LEU C C 13 177.677 0.000 . 1 . . . . A 27 LEU C . 31309 1 284 . 1 . 1 27 27 LEU CA C 13 58.562 0.109 . 1 . . . . A 27 LEU CA . 31309 1 285 . 1 . 1 27 27 LEU CB C 13 41.443 0.043 . 1 . . . . A 27 LEU CB . 31309 1 286 . 1 . 1 27 27 LEU CG C 13 27.649 0.068 . 1 . . . . A 27 LEU CG . 31309 1 287 . 1 . 1 27 27 LEU CD1 C 13 25.740 0.036 . 2 . . . . A 27 LEU CD1 . 31309 1 288 . 1 . 1 27 27 LEU CD2 C 13 22.606 0.053 . 2 . . . . A 27 LEU CD2 . 31309 1 289 . 1 . 1 27 27 LEU N N 15 117.962 0.045 . 1 . . . . A 27 LEU N . 31309 1 290 . 1 . 1 28 28 GLY H H 1 8.983 0.002 . 1 . . . . A 28 GLY H . 31309 1 291 . 1 . 1 28 28 GLY HA2 H 1 3.783 0.007 . 2 . . . . A 28 GLY HA2 . 31309 1 292 . 1 . 1 28 28 GLY HA3 H 1 4.014 0.005 . 2 . . . . A 28 GLY HA3 . 31309 1 293 . 1 . 1 28 28 GLY C C 13 179.956 0.000 . 1 . . . . A 28 GLY C . 31309 1 294 . 1 . 1 28 28 GLY CA C 13 46.881 0.052 . 1 . . . . A 28 GLY CA . 31309 1 295 . 1 . 1 28 28 GLY N N 15 106.952 0.023 . 1 . . . . A 28 GLY N . 31309 1 296 . 1 . 1 29 29 GLN H H 1 7.896 0.007 . 1 . . . . A 29 GLN H . 31309 1 297 . 1 . 1 29 29 GLN HA H 1 4.114 0.002 . 1 . . . . A 29 GLN HA . 31309 1 298 . 1 . 1 29 29 GLN HB2 H 1 1.595 0.003 . 2 . . . . A 29 GLN HB2 . 31309 1 299 . 1 . 1 29 29 GLN HB3 H 1 1.741 0.018 . 2 . . . . A 29 GLN HB3 . 31309 1 300 . 1 . 1 29 29 GLN HG2 H 1 2.183 0.003 . 2 . . . . A 29 GLN HG2 . 31309 1 301 . 1 . 1 29 29 GLN HG3 H 1 2.344 0.003 . 2 . . . . A 29 GLN HG3 . 31309 1 302 . 1 . 1 29 29 GLN HE21 H 1 7.768 0.003 . 2 . . . . A 29 GLN HE21 . 31309 1 303 . 1 . 1 29 29 GLN HE22 H 1 6.452 0.002 . 2 . . . . A 29 GLN HE22 . 31309 1 304 . 1 . 1 29 29 GLN C C 13 176.906 0.000 . 1 . . . . A 29 GLN C . 31309 1 305 . 1 . 1 29 29 GLN CA C 13 58.192 0.044 . 1 . . . . A 29 GLN CA . 31309 1 306 . 1 . 1 29 29 GLN CB C 13 27.844 0.092 . 1 . . . . A 29 GLN CB . 31309 1 307 . 1 . 1 29 29 GLN CG C 13 34.464 0.037 . 1 . . . . A 29 GLN CG . 31309 1 308 . 1 . 1 29 29 GLN N N 15 120.772 0.080 . 1 . . . . A 29 GLN N . 31309 1 309 . 1 . 1 29 29 GLN NE2 N 15 113.800 0.039 . 1 . . . . A 29 GLN NE2 . 31309 1 310 . 1 . 1 30 30 PHE H H 1 6.886 0.001 . 1 . . . . A 30 PHE H . 31309 1 311 . 1 . 1 30 30 PHE HA H 1 4.922 0.006 . 1 . . . . A 30 PHE HA . 31309 1 312 . 1 . 1 30 30 PHE HB2 H 1 2.454 0.004 . 2 . . . . A 30 PHE HB2 . 31309 1 313 . 1 . 1 30 30 PHE HB3 H 1 3.471 0.006 . 2 . . . . A 30 PHE HB3 . 31309 1 314 . 1 . 1 30 30 PHE HD1 H 1 7.012 0.005 . 3 . . . . A 30 PHE HD1 . 31309 1 315 . 1 . 1 30 30 PHE HD2 H 1 7.012 0.005 . 3 . . . . A 30 PHE HD2 . 31309 1 316 . 1 . 1 30 30 PHE HE1 H 1 7.099 0.005 . 3 . . . . A 30 PHE HE1 . 31309 1 317 . 1 . 1 30 30 PHE HE2 H 1 7.099 0.005 . 3 . . . . A 30 PHE HE2 . 31309 1 318 . 1 . 1 30 30 PHE C C 13 175.471 0.000 . 1 . . . . A 30 PHE C . 31309 1 319 . 1 . 1 30 30 PHE CA C 13 54.850 0.014 . 1 . . . . A 30 PHE CA . 31309 1 320 . 1 . 1 30 30 PHE CB C 13 40.259 0.034 . 1 . . . . A 30 PHE CB . 31309 1 321 . 1 . 1 30 30 PHE N N 15 114.302 0.020 . 1 . . . . A 30 PHE N . 31309 1 322 . 1 . 1 31 31 ASN H H 1 7.746 0.009 . 1 . . . . A 31 ASN H . 31309 1 323 . 1 . 1 31 31 ASN HA H 1 4.484 0.001 . 1 . . . . A 31 ASN HA . 31309 1 324 . 1 . 1 31 31 ASN HB2 H 1 3.019 0.005 . 2 . . . . A 31 ASN HB2 . 31309 1 325 . 1 . 1 31 31 ASN HB3 H 1 3.292 0.005 . 2 . . . . A 31 ASN HB3 . 31309 1 326 . 1 . 1 31 31 ASN HD21 H 1 7.445 0.001 . 2 . . . . A 31 ASN HD21 . 31309 1 327 . 1 . 1 31 31 ASN HD22 H 1 6.660 0.000 . 2 . . . . A 31 ASN HD22 . 31309 1 328 . 1 . 1 31 31 ASN C C 13 174.515 0.000 . 1 . . . . A 31 ASN C . 31309 1 329 . 1 . 1 31 31 ASN CA C 13 54.575 0.054 . 1 . . . . A 31 ASN CA . 31309 1 330 . 1 . 1 31 31 ASN CB C 13 37.066 0.016 . 1 . . . . A 31 ASN CB . 31309 1 331 . 1 . 1 31 31 ASN N N 15 113.685 0.065 . 1 . . . . A 31 ASN N . 31309 1 332 . 1 . 1 31 31 ASN ND2 N 15 111.868 0.021 . 1 . . . . A 31 ASN ND2 . 31309 1 333 . 1 . 1 32 32 LEU H H 1 7.554 0.004 . 1 . . . . A 32 LEU H . 31309 1 334 . 1 . 1 32 32 LEU HA H 1 4.950 0.005 . 1 . . . . A 32 LEU HA . 31309 1 335 . 1 . 1 32 32 LEU HB2 H 1 1.373 0.010 . 2 . . . . A 32 LEU HB2 . 31309 1 336 . 1 . 1 32 32 LEU HB3 H 1 1.913 0.007 . 2 . . . . A 32 LEU HB3 . 31309 1 337 . 1 . 1 32 32 LEU HG H 1 1.673 0.007 . 1 . . . . A 32 LEU HG . 31309 1 338 . 1 . 1 32 32 LEU HD11 H 1 0.834 0.054 . 2 . . . . A 32 LEU HD11 . 31309 1 339 . 1 . 1 32 32 LEU HD12 H 1 0.834 0.054 . 2 . . . . A 32 LEU HD12 . 31309 1 340 . 1 . 1 32 32 LEU HD13 H 1 0.834 0.054 . 2 . . . . A 32 LEU HD13 . 31309 1 341 . 1 . 1 32 32 LEU HD21 H 1 0.663 0.037 . 2 . . . . A 32 LEU HD21 . 31309 1 342 . 1 . 1 32 32 LEU HD22 H 1 0.663 0.037 . 2 . . . . A 32 LEU HD22 . 31309 1 343 . 1 . 1 32 32 LEU HD23 H 1 0.663 0.037 . 2 . . . . A 32 LEU HD23 . 31309 1 344 . 1 . 1 32 32 LEU C C 13 175.239 0.000 . 1 . . . . A 32 LEU C . 31309 1 345 . 1 . 1 32 32 LEU CA C 13 53.203 0.019 . 1 . . . . A 32 LEU CA . 31309 1 346 . 1 . 1 32 32 LEU CB C 13 43.340 0.073 . 1 . . . . A 32 LEU CB . 31309 1 347 . 1 . 1 32 32 LEU CG C 13 25.246 0.098 . 1 . . . . A 32 LEU CG . 31309 1 348 . 1 . 1 32 32 LEU CD1 C 13 22.436 0.041 . 2 . . . . A 32 LEU CD1 . 31309 1 349 . 1 . 1 32 32 LEU CD2 C 13 25.680 0.063 . 2 . . . . A 32 LEU CD2 . 31309 1 350 . 1 . 1 32 32 LEU N N 15 116.821 0.055 . 1 . . . . A 32 LEU N . 31309 1 351 . 1 . 1 33 33 LEU H H 1 8.168 0.001 . 1 . . . . A 33 LEU H . 31309 1 352 . 1 . 1 33 33 LEU HA H 1 3.843 0.030 . 1 . . . . A 33 LEU HA . 31309 1 353 . 1 . 1 33 33 LEU HB2 H 1 1.603 0.044 . 2 . . . . A 33 LEU HB2 . 31309 1 354 . 1 . 1 33 33 LEU HB3 H 1 1.781 0.005 . 2 . . . . A 33 LEU HB3 . 31309 1 355 . 1 . 1 33 33 LEU HD11 H 1 0.952 0.047 . 2 . . . . A 33 LEU HD11 . 31309 1 356 . 1 . 1 33 33 LEU HD12 H 1 0.952 0.047 . 2 . . . . A 33 LEU HD12 . 31309 1 357 . 1 . 1 33 33 LEU HD13 H 1 0.952 0.047 . 2 . . . . A 33 LEU HD13 . 31309 1 358 . 1 . 1 33 33 LEU HD21 H 1 0.911 0.038 . 2 . . . . A 33 LEU HD21 . 31309 1 359 . 1 . 1 33 33 LEU HD22 H 1 0.911 0.038 . 2 . . . . A 33 LEU HD22 . 31309 1 360 . 1 . 1 33 33 LEU HD23 H 1 0.911 0.038 . 2 . . . . A 33 LEU HD23 . 31309 1 361 . 1 . 1 33 33 LEU C C 13 178.080 0.000 . 1 . . . . A 33 LEU C . 31309 1 362 . 1 . 1 33 33 LEU CA C 13 58.422 0.076 . 1 . . . . A 33 LEU CA . 31309 1 363 . 1 . 1 33 33 LEU CB C 13 41.347 0.033 . 1 . . . . A 33 LEU CB . 31309 1 364 . 1 . 1 33 33 LEU CD1 C 13 24.677 0.330 . 2 . . . . A 33 LEU CD1 . 31309 1 365 . 1 . 1 33 33 LEU CD2 C 13 23.692 0.023 . 2 . . . . A 33 LEU CD2 . 31309 1 366 . 1 . 1 33 33 LEU N N 15 120.136 0.043 . 1 . . . . A 33 LEU N . 31309 1 367 . 1 . 1 34 34 GLN H H 1 9.413 0.003 . 1 . . . . A 34 GLN H . 31309 1 368 . 1 . 1 34 34 GLN HA H 1 4.235 0.001 . 1 . . . . A 34 GLN HA . 31309 1 369 . 1 . 1 34 34 GLN HB2 H 1 2.141 0.005 . 2 . . . . A 34 GLN HB2 . 31309 1 370 . 1 . 1 34 34 GLN HB3 H 1 2.141 0.005 . 2 . . . . A 34 GLN HB3 . 31309 1 371 . 1 . 1 34 34 GLN HG2 H 1 2.281 0.037 . 2 . . . . A 34 GLN HG2 . 31309 1 372 . 1 . 1 34 34 GLN HG3 H 1 2.574 0.008 . 2 . . . . A 34 GLN HG3 . 31309 1 373 . 1 . 1 34 34 GLN HE21 H 1 7.668 0.001 . 2 . . . . A 34 GLN HE21 . 31309 1 374 . 1 . 1 34 34 GLN HE22 H 1 6.856 0.002 . 2 . . . . A 34 GLN HE22 . 31309 1 375 . 1 . 1 34 34 GLN C C 13 179.853 0.000 . 1 . . . . A 34 GLN C . 31309 1 376 . 1 . 1 34 34 GLN CA C 13 58.033 0.052 . 1 . . . . A 34 GLN CA . 31309 1 377 . 1 . 1 34 34 GLN CB C 13 26.937 0.012 . 1 . . . . A 34 GLN CB . 31309 1 378 . 1 . 1 34 34 GLN CG C 13 32.905 0.058 . 1 . . . . A 34 GLN CG . 31309 1 379 . 1 . 1 34 34 GLN N N 15 119.495 0.022 . 1 . . . . A 34 GLN N . 31309 1 380 . 1 . 1 34 34 GLN NE2 N 15 111.424 0.025 . 1 . . . . A 34 GLN NE2 . 31309 1 381 . 1 . 1 35 35 LEU H H 1 8.001 0.002 . 1 . . . . A 35 LEU H . 31309 1 382 . 1 . 1 35 35 LEU HA H 1 4.699 0.005 . 1 . . . . A 35 LEU HA . 31309 1 383 . 1 . 1 35 35 LEU HB2 H 1 1.964 0.008 . 2 . . . . A 35 LEU HB2 . 31309 1 384 . 1 . 1 35 35 LEU HB3 H 1 2.079 0.005 . 2 . . . . A 35 LEU HB3 . 31309 1 385 . 1 . 1 35 35 LEU HG H 1 1.779 0.006 . 1 . . . . A 35 LEU HG . 31309 1 386 . 1 . 1 35 35 LEU HD11 H 1 0.986 0.015 . 2 . . . . A 35 LEU HD11 . 31309 1 387 . 1 . 1 35 35 LEU HD12 H 1 0.986 0.015 . 2 . . . . A 35 LEU HD12 . 31309 1 388 . 1 . 1 35 35 LEU HD13 H 1 0.986 0.015 . 2 . . . . A 35 LEU HD13 . 31309 1 389 . 1 . 1 35 35 LEU HD21 H 1 0.961 0.014 . 2 . . . . A 35 LEU HD21 . 31309 1 390 . 1 . 1 35 35 LEU HD22 H 1 0.961 0.014 . 2 . . . . A 35 LEU HD22 . 31309 1 391 . 1 . 1 35 35 LEU HD23 H 1 0.961 0.014 . 2 . . . . A 35 LEU HD23 . 31309 1 392 . 1 . 1 35 35 LEU C C 13 176.998 0.000 . 1 . . . . A 35 LEU C . 31309 1 393 . 1 . 1 35 35 LEU CA C 13 54.834 0.055 . 1 . . . . A 35 LEU CA . 31309 1 394 . 1 . 1 35 35 LEU CB C 13 42.720 0.067 . 1 . . . . A 35 LEU CB . 31309 1 395 . 1 . 1 35 35 LEU CG C 13 27.449 0.077 . 1 . . . . A 35 LEU CG . 31309 1 396 . 1 . 1 35 35 LEU CD1 C 13 25.647 0.036 . 2 . . . . A 35 LEU CD1 . 31309 1 397 . 1 . 1 35 35 LEU CD2 C 13 22.985 0.014 . 2 . . . . A 35 LEU CD2 . 31309 1 398 . 1 . 1 35 35 LEU N N 15 118.891 0.040 . 1 . . . . A 35 LEU N . 31309 1 399 . 1 . 1 36 36 ASP H H 1 7.867 0.009 . 1 . . . . A 36 ASP H . 31309 1 400 . 1 . 1 36 36 ASP HA H 1 4.335 0.004 . 1 . . . . A 36 ASP HA . 31309 1 401 . 1 . 1 36 36 ASP HB2 H 1 2.750 0.038 . 2 . . . . A 36 ASP HB2 . 31309 1 402 . 1 . 1 36 36 ASP HB3 H 1 2.884 0.033 . 2 . . . . A 36 ASP HB3 . 31309 1 403 . 1 . 1 36 36 ASP C C 13 177.221 0.000 . 1 . . . . A 36 ASP C . 31309 1 404 . 1 . 1 36 36 ASP CA C 13 60.332 0.037 . 1 . . . . A 36 ASP CA . 31309 1 405 . 1 . 1 36 36 ASP CB C 13 40.687 0.067 . 1 . . . . A 36 ASP CB . 31309 1 406 . 1 . 1 36 36 ASP N N 15 120.519 0.084 . 1 . . . . A 36 ASP N . 31309 1 407 . 1 . 1 37 37 PRO HA H 1 4.205 0.003 . 1 . . . . A 37 PRO HA . 31309 1 408 . 1 . 1 37 37 PRO HB2 H 1 1.970 0.004 . 2 . . . . A 37 PRO HB2 . 31309 1 409 . 1 . 1 37 37 PRO HB3 H 1 2.316 0.003 . 2 . . . . A 37 PRO HB3 . 31309 1 410 . 1 . 1 37 37 PRO HG2 H 1 2.089 0.005 . 2 . . . . A 37 PRO HG2 . 31309 1 411 . 1 . 1 37 37 PRO HG3 H 1 2.213 0.003 . 2 . . . . A 37 PRO HG3 . 31309 1 412 . 1 . 1 37 37 PRO HD2 H 1 3.745 0.012 . 2 . . . . A 37 PRO HD2 . 31309 1 413 . 1 . 1 37 37 PRO HD3 H 1 3.777 0.009 . 2 . . . . A 37 PRO HD3 . 31309 1 414 . 1 . 1 37 37 PRO CA C 13 66.756 0.032 . 1 . . . . A 37 PRO CA . 31309 1 415 . 1 . 1 37 37 PRO CB C 13 30.544 0.056 . 1 . . . . A 37 PRO CB . 31309 1 416 . 1 . 1 37 37 PRO CG C 13 28.465 0.049 . 1 . . . . A 37 PRO CG . 31309 1 417 . 1 . 1 37 37 PRO CD C 13 49.251 0.017 . 1 . . . . A 37 PRO CD . 31309 1 418 . 1 . 1 38 38 ASP H H 1 7.723 0.002 . 1 . . . . A 38 ASP H . 31309 1 419 . 1 . 1 38 38 ASP HA H 1 4.494 0.007 . 1 . . . . A 38 ASP HA . 31309 1 420 . 1 . 1 38 38 ASP HB2 H 1 2.779 0.006 . 2 . . . . A 38 ASP HB2 . 31309 1 421 . 1 . 1 38 38 ASP HB3 H 1 2.779 0.006 . 2 . . . . A 38 ASP HB3 . 31309 1 422 . 1 . 1 38 38 ASP C C 13 180.168 0.000 . 1 . . . . A 38 ASP C . 31309 1 423 . 1 . 1 38 38 ASP CA C 13 56.957 0.085 . 1 . . . . A 38 ASP CA . 31309 1 424 . 1 . 1 38 38 ASP CB C 13 41.302 0.021 . 1 . . . . A 38 ASP CB . 31309 1 425 . 1 . 1 38 38 ASP N N 15 117.355 0.036 . 1 . . . . A 38 ASP N . 31309 1 426 . 1 . 1 39 39 CYS H H 1 8.732 0.002 . 1 . . . . A 39 CYS H . 31309 1 427 . 1 . 1 39 39 CYS HA H 1 3.081 0.005 . 1 . . . . A 39 CYS HA . 31309 1 428 . 1 . 1 39 39 CYS HB2 H 1 2.800 0.006 . 2 . . . . A 39 CYS HB2 . 31309 1 429 . 1 . 1 39 39 CYS HB3 H 1 3.520 0.008 . 2 . . . . A 39 CYS HB3 . 31309 1 430 . 1 . 1 39 39 CYS C C 13 177.259 0.000 . 1 . . . . A 39 CYS C . 31309 1 431 . 1 . 1 39 39 CYS CA C 13 61.128 0.021 . 1 . . . . A 39 CYS CA . 31309 1 432 . 1 . 1 39 39 CYS CB C 13 39.668 0.017 . 1 . . . . A 39 CYS CB . 31309 1 433 . 1 . 1 39 39 CYS N N 15 120.790 0.079 . 1 . . . . A 39 CYS N . 31309 1 434 . 1 . 1 40 40 ARG H H 1 8.403 0.002 . 1 . . . . A 40 ARG H . 31309 1 435 . 1 . 1 40 40 ARG HA H 1 4.245 0.004 . 1 . . . . A 40 ARG HA . 31309 1 436 . 1 . 1 40 40 ARG HB2 H 1 1.802 0.005 . 2 . . . . A 40 ARG HB2 . 31309 1 437 . 1 . 1 40 40 ARG HB3 H 1 1.799 0.005 . 2 . . . . A 40 ARG HB3 . 31309 1 438 . 1 . 1 40 40 ARG HG2 H 1 1.799 0.003 . 2 . . . . A 40 ARG HG2 . 31309 1 439 . 1 . 1 40 40 ARG HG3 H 1 1.899 0.010 . 2 . . . . A 40 ARG HG3 . 31309 1 440 . 1 . 1 40 40 ARG HD2 H 1 3.002 0.002 . 2 . . . . A 40 ARG HD2 . 31309 1 441 . 1 . 1 40 40 ARG HD3 H 1 3.002 0.002 . 2 . . . . A 40 ARG HD3 . 31309 1 442 . 1 . 1 40 40 ARG HE H 1 7.368 0.000 . 1 . . . . A 40 ARG HE . 31309 1 443 . 1 . 1 40 40 ARG C C 13 176.903 0.000 . 1 . . . . A 40 ARG C . 31309 1 444 . 1 . 1 40 40 ARG CA C 13 57.279 0.005 . 1 . . . . A 40 ARG CA . 31309 1 445 . 1 . 1 40 40 ARG CB C 13 28.296 0.370 . 1 . . . . A 40 ARG CB . 31309 1 446 . 1 . 1 40 40 ARG CG C 13 27.367 0.065 . 1 . . . . A 40 ARG CG . 31309 1 447 . 1 . 1 40 40 ARG CD C 13 41.815 0.059 . 1 . . . . A 40 ARG CD . 31309 1 448 . 1 . 1 40 40 ARG N N 15 116.143 0.063 . 1 . . . . A 40 ARG N . 31309 1 449 . 1 . 1 40 40 ARG NE N 15 84.333 0.000 . 1 . . . . A 40 ARG NE . 31309 1 450 . 1 . 1 41 41 GLY H H 1 7.434 0.002 . 1 . . . . A 41 GLY H . 31309 1 451 . 1 . 1 41 41 GLY HA2 H 1 2.757 0.009 . 2 . . . . A 41 GLY HA2 . 31309 1 452 . 1 . 1 41 41 GLY HA3 H 1 3.851 0.011 . 2 . . . . A 41 GLY HA3 . 31309 1 453 . 1 . 1 41 41 GLY C C 13 178.644 0.000 . 1 . . . . A 41 GLY C . 31309 1 454 . 1 . 1 41 41 GLY CA C 13 45.057 0.004 . 1 . . . . A 41 GLY CA . 31309 1 455 . 1 . 1 41 41 GLY N N 15 105.555 0.020 . 1 . . . . A 41 GLY N . 31309 1 456 . 1 . 1 42 42 CYS H H 1 7.210 0.002 . 1 . . . . A 42 CYS H . 31309 1 457 . 1 . 1 42 42 CYS HA H 1 4.812 0.004 . 1 . . . . A 42 CYS HA . 31309 1 458 . 1 . 1 42 42 CYS HB2 H 1 2.270 0.004 . 2 . . . . A 42 CYS HB2 . 31309 1 459 . 1 . 1 42 42 CYS HB3 H 1 3.056 0.011 . 2 . . . . A 42 CYS HB3 . 31309 1 460 . 1 . 1 42 42 CYS C C 13 174.780 0.000 . 1 . . . . A 42 CYS C . 31309 1 461 . 1 . 1 42 42 CYS CA C 13 56.104 0.016 . 1 . . . . A 42 CYS CA . 31309 1 462 . 1 . 1 42 42 CYS CB C 13 42.891 0.022 . 1 . . . . A 42 CYS CB . 31309 1 463 . 1 . 1 42 42 CYS N N 15 115.795 0.049 . 1 . . . . A 42 CYS N . 31309 1 464 . 1 . 1 43 43 CYS H H 1 7.496 0.001 . 1 . . . . A 43 CYS H . 31309 1 465 . 1 . 1 43 43 CYS HA H 1 4.395 0.004 . 1 . . . . A 43 CYS HA . 31309 1 466 . 1 . 1 43 43 CYS HB2 H 1 2.592 0.004 . 2 . . . . A 43 CYS HB2 . 31309 1 467 . 1 . 1 43 43 CYS HB3 H 1 3.194 0.005 . 2 . . . . A 43 CYS HB3 . 31309 1 468 . 1 . 1 43 43 CYS C C 13 174.304 0.000 . 1 . . . . A 43 CYS C . 31309 1 469 . 1 . 1 43 43 CYS CA C 13 55.033 0.021 . 1 . . . . A 43 CYS CA . 31309 1 470 . 1 . 1 43 43 CYS CB C 13 43.071 0.077 . 1 . . . . A 43 CYS CB . 31309 1 471 . 1 . 1 43 43 CYS N N 15 118.087 0.032 . 1 . . . . A 43 CYS N . 31309 1 472 . 1 . 1 44 44 GLN H H 1 8.795 0.002 . 1 . . . . A 44 GLN H . 31309 1 473 . 1 . 1 44 44 GLN HA H 1 4.624 0.004 . 1 . . . . A 44 GLN HA . 31309 1 474 . 1 . 1 44 44 GLN HB2 H 1 1.953 0.004 . 2 . . . . A 44 GLN HB2 . 31309 1 475 . 1 . 1 44 44 GLN HB3 H 1 2.080 0.005 . 2 . . . . A 44 GLN HB3 . 31309 1 476 . 1 . 1 44 44 GLN HG2 H 1 2.327 0.006 . 2 . . . . A 44 GLN HG2 . 31309 1 477 . 1 . 1 44 44 GLN HG3 H 1 2.327 0.006 . 2 . . . . A 44 GLN HG3 . 31309 1 478 . 1 . 1 44 44 GLN HE21 H 1 7.420 0.021 . 2 . . . . A 44 GLN HE21 . 31309 1 479 . 1 . 1 44 44 GLN HE22 H 1 6.727 0.001 . 2 . . . . A 44 GLN HE22 . 31309 1 480 . 1 . 1 44 44 GLN C C 13 172.334 0.000 . 1 . . . . A 44 GLN C . 31309 1 481 . 1 . 1 44 44 GLN CA C 13 54.160 0.008 . 1 . . . . A 44 GLN CA . 31309 1 482 . 1 . 1 44 44 GLN CB C 13 31.364 0.124 . 1 . . . . A 44 GLN CB . 31309 1 483 . 1 . 1 44 44 GLN CG C 13 33.684 0.023 . 1 . . . . A 44 GLN CG . 31309 1 484 . 1 . 1 44 44 GLN N N 15 119.576 0.035 . 1 . . . . A 44 GLN N . 31309 1 485 . 1 . 1 44 44 GLN NE2 N 15 112.045 0.083 . 1 . . . . A 44 GLN NE2 . 31309 1 486 . 1 . 1 45 45 GLU H H 1 8.728 0.001 . 1 . . . . A 45 GLU H . 31309 1 487 . 1 . 1 45 45 GLU HA H 1 4.264 0.007 . 1 . . . . A 45 GLU HA . 31309 1 488 . 1 . 1 45 45 GLU HB2 H 1 1.895 0.005 . 2 . . . . A 45 GLU HB2 . 31309 1 489 . 1 . 1 45 45 GLU HB3 H 1 2.071 0.002 . 2 . . . . A 45 GLU HB3 . 31309 1 490 . 1 . 1 45 45 GLU HG2 H 1 2.282 0.016 . 2 . . . . A 45 GLU HG2 . 31309 1 491 . 1 . 1 45 45 GLU HG3 H 1 2.292 0.010 . 2 . . . . A 45 GLU HG3 . 31309 1 492 . 1 . 1 45 45 GLU C C 13 175.512 0.000 . 1 . . . . A 45 GLU C . 31309 1 493 . 1 . 1 45 45 GLU CA C 13 56.665 0.124 . 1 . . . . A 45 GLU CA . 31309 1 494 . 1 . 1 45 45 GLU CB C 13 30.282 0.021 . 1 . . . . A 45 GLU CB . 31309 1 495 . 1 . 1 45 45 GLU CG C 13 35.956 0.062 . 1 . . . . A 45 GLU CG . 31309 1 496 . 1 . 1 45 45 GLU N N 15 124.621 0.094 . 1 . . . . A 45 GLU N . 31309 1 497 . 1 . 1 46 46 GLU H H 1 8.496 0.001 . 1 . . . . A 46 GLU H . 31309 1 498 . 1 . 1 46 46 GLU HA H 1 4.239 0.007 . 1 . . . . A 46 GLU HA . 31309 1 499 . 1 . 1 46 46 GLU HB2 H 1 1.934 0.008 . 2 . . . . A 46 GLU HB2 . 31309 1 500 . 1 . 1 46 46 GLU HB3 H 1 2.046 0.006 . 2 . . . . A 46 GLU HB3 . 31309 1 501 . 1 . 1 46 46 GLU HG2 H 1 2.274 0.000 . 2 . . . . A 46 GLU HG2 . 31309 1 502 . 1 . 1 46 46 GLU HG3 H 1 2.266 0.003 . 2 . . . . A 46 GLU HG3 . 31309 1 503 . 1 . 1 46 46 GLU C C 13 176.763 0.000 . 1 . . . . A 46 GLU C . 31309 1 504 . 1 . 1 46 46 GLU CA C 13 56.473 0.054 . 1 . . . . A 46 GLU CA . 31309 1 505 . 1 . 1 46 46 GLU CB C 13 31.146 0.065 . 1 . . . . A 46 GLU CB . 31309 1 506 . 1 . 1 46 46 GLU CG C 13 36.551 0.028 . 1 . . . . A 46 GLU CG . 31309 1 507 . 1 . 1 46 46 GLU N N 15 121.098 0.032 . 1 . . . . A 46 GLU N . 31309 1 508 . 1 . 1 47 47 ALA H H 1 8.445 0.001 . 1 . . . . A 47 ALA H . 31309 1 509 . 1 . 1 47 47 ALA HA H 1 4.229 0.005 . 1 . . . . A 47 ALA HA . 31309 1 510 . 1 . 1 47 47 ALA HB1 H 1 1.305 0.002 . 1 . . . . A 47 ALA HB1 . 31309 1 511 . 1 . 1 47 47 ALA HB2 H 1 1.305 0.002 . 1 . . . . A 47 ALA HB2 . 31309 1 512 . 1 . 1 47 47 ALA HB3 H 1 1.305 0.002 . 1 . . . . A 47 ALA HB3 . 31309 1 513 . 1 . 1 47 47 ALA C C 13 175.950 0.000 . 1 . . . . A 47 ALA C . 31309 1 514 . 1 . 1 47 47 ALA CA C 13 52.426 0.087 . 1 . . . . A 47 ALA CA . 31309 1 515 . 1 . 1 47 47 ALA CB C 13 19.143 0.031 . 1 . . . . A 47 ALA CB . 31309 1 516 . 1 . 1 47 47 ALA N N 15 124.848 0.009 . 1 . . . . A 47 ALA N . 31309 1 517 . 1 . 1 48 48 GLN H H 1 8.208 0.001 . 1 . . . . A 48 GLN H . 31309 1 518 . 1 . 1 48 48 GLN HA H 1 4.254 0.007 . 1 . . . . A 48 GLN HA . 31309 1 519 . 1 . 1 48 48 GLN HB2 H 1 1.878 0.003 . 2 . . . . A 48 GLN HB2 . 31309 1 520 . 1 . 1 48 48 GLN HB3 H 1 1.974 0.033 . 2 . . . . A 48 GLN HB3 . 31309 1 521 . 1 . 1 48 48 GLN HG3 H 1 2.235 0.003 . 2 . . . . A 48 GLN HG3 . 31309 1 522 . 1 . 1 48 48 GLN HE21 H 1 7.474 0.001 . 2 . . . . A 48 GLN HE21 . 31309 1 523 . 1 . 1 48 48 GLN HE22 H 1 6.819 0.000 . 2 . . . . A 48 GLN HE22 . 31309 1 524 . 1 . 1 48 48 GLN C C 13 177.460 0.000 . 1 . . . . A 48 GLN C . 31309 1 525 . 1 . 1 48 48 GLN CA C 13 55.562 0.030 . 1 . . . . A 48 GLN CA . 31309 1 526 . 1 . 1 48 48 GLN CB C 13 29.499 0.026 . 1 . . . . A 48 GLN CB . 31309 1 527 . 1 . 1 48 48 GLN CG C 13 33.641 0.046 . 1 . . . . A 48 GLN CG . 31309 1 528 . 1 . 1 48 48 GLN N N 15 119.194 0.022 . 1 . . . . A 48 GLN N . 31309 1 529 . 1 . 1 48 48 GLN NE2 N 15 112.590 0.034 . 1 . . . . A 48 GLN NE2 . 31309 1 530 . 1 . 1 49 49 PHE H H 1 8.149 0.001 . 1 . . . . A 49 PHE H . 31309 1 531 . 1 . 1 49 49 PHE HA H 1 4.638 0.002 . 1 . . . . A 49 PHE HA . 31309 1 532 . 1 . 1 49 49 PHE HB2 H 1 3.011 0.054 . 2 . . . . A 49 PHE HB2 . 31309 1 533 . 1 . 1 49 49 PHE HB3 H 1 3.146 0.056 . 2 . . . . A 49 PHE HB3 . 31309 1 534 . 1 . 1 49 49 PHE HD1 H 1 7.234 0.002 . 3 . . . . A 49 PHE HD1 . 31309 1 535 . 1 . 1 49 49 PHE HD2 H 1 7.234 0.002 . 3 . . . . A 49 PHE HD2 . 31309 1 536 . 1 . 1 49 49 PHE C C 13 175.628 0.000 . 1 . . . . A 49 PHE C . 31309 1 537 . 1 . 1 49 49 PHE CA C 13 57.409 0.027 . 1 . . . . A 49 PHE CA . 31309 1 538 . 1 . 1 49 49 PHE CB C 13 39.721 0.054 . 1 . . . . A 49 PHE CB . 31309 1 539 . 1 . 1 49 49 PHE N N 15 120.851 0.024 . 1 . . . . A 49 PHE N . 31309 1 540 . 1 . 1 50 50 GLU H H 1 8.312 0.002 . 1 . . . . A 50 GLU H . 31309 1 541 . 1 . 1 50 50 GLU HA H 1 4.349 0.001 . 1 . . . . A 50 GLU HA . 31309 1 542 . 1 . 1 50 50 GLU HB2 H 1 1.915 0.007 . 2 . . . . A 50 GLU HB2 . 31309 1 543 . 1 . 1 50 50 GLU HB3 H 1 2.022 0.009 . 2 . . . . A 50 GLU HB3 . 31309 1 544 . 1 . 1 50 50 GLU HG2 H 1 2.187 0.000 . 2 . . . . A 50 GLU HG2 . 31309 1 545 . 1 . 1 50 50 GLU HG3 H 1 2.243 0.019 . 2 . . . . A 50 GLU HG3 . 31309 1 546 . 1 . 1 50 50 GLU C C 13 175.504 0.000 . 1 . . . . A 50 GLU C . 31309 1 547 . 1 . 1 50 50 GLU CA C 13 56.243 0.023 . 1 . . . . A 50 GLU CA . 31309 1 548 . 1 . 1 50 50 GLU CB C 13 30.800 0.204 . 1 . . . . A 50 GLU CB . 31309 1 549 . 1 . 1 50 50 GLU CG C 13 36.168 0.133 . 1 . . . . A 50 GLU CG . 31309 1 550 . 1 . 1 50 50 GLU N N 15 122.376 0.044 . 1 . . . . A 50 GLU N . 31309 1 551 . 1 . 1 51 51 THR H H 1 8.242 0.001 . 1 . . . . A 51 THR H . 31309 1 552 . 1 . 1 51 51 THR HA H 1 4.317 0.000 . 1 . . . . A 51 THR HA . 31309 1 553 . 1 . 1 51 51 THR HB H 1 4.195 0.000 . 1 . . . . A 51 THR HB . 31309 1 554 . 1 . 1 51 51 THR HG21 H 1 1.215 0.000 . 1 . . . . A 51 THR HG21 . 31309 1 555 . 1 . 1 51 51 THR HG22 H 1 1.215 0.000 . 1 . . . . A 51 THR HG22 . 31309 1 556 . 1 . 1 51 51 THR HG23 H 1 1.215 0.000 . 1 . . . . A 51 THR HG23 . 31309 1 557 . 1 . 1 51 51 THR C C 13 176.202 0.000 . 1 . . . . A 51 THR C . 31309 1 558 . 1 . 1 51 51 THR CA C 13 61.783 0.000 . 1 . . . . A 51 THR CA . 31309 1 559 . 1 . 1 51 51 THR CB C 13 69.762 0.000 . 1 . . . . A 51 THR CB . 31309 1 560 . 1 . 1 51 51 THR CG2 C 13 21.476 0.000 . 1 . . . . A 51 THR CG2 . 31309 1 561 . 1 . 1 51 51 THR N N 15 116.675 0.033 . 1 . . . . A 51 THR N . 31309 1 562 . 1 . 1 52 52 LYS H H 1 8.010 0.003 . 1 . . . . A 52 LYS H . 31309 1 563 . 1 . 1 52 52 LYS HA H 1 4.187 0.007 . 1 . . . . A 52 LYS HA . 31309 1 564 . 1 . 1 52 52 LYS HB2 H 1 1.713 0.011 . 2 . . . . A 52 LYS HB2 . 31309 1 565 . 1 . 1 52 52 LYS HB3 H 1 1.826 0.000 . 2 . . . . A 52 LYS HB3 . 31309 1 566 . 1 . 1 52 52 LYS HG2 H 1 1.380 0.006 . 2 . . . . A 52 LYS HG2 . 31309 1 567 . 1 . 1 52 52 LYS HG3 H 1 1.380 0.006 . 2 . . . . A 52 LYS HG3 . 31309 1 568 . 1 . 1 52 52 LYS HD2 H 1 1.644 0.007 . 2 . . . . A 52 LYS HD2 . 31309 1 569 . 1 . 1 52 52 LYS HD3 H 1 1.644 0.007 . 2 . . . . A 52 LYS HD3 . 31309 1 570 . 1 . 1 52 52 LYS HE2 H 1 2.960 0.000 . 2 . . . . A 52 LYS HE2 . 31309 1 571 . 1 . 1 52 52 LYS HE3 H 1 2.960 0.000 . 2 . . . . A 52 LYS HE3 . 31309 1 572 . 1 . 1 52 52 LYS C C 13 173.625 0.000 . 1 . . . . A 52 LYS C . 31309 1 573 . 1 . 1 52 52 LYS CA C 13 57.575 0.009 . 1 . . . . A 52 LYS CA . 31309 1 574 . 1 . 1 52 52 LYS CB C 13 33.710 0.004 . 1 . . . . A 52 LYS CB . 31309 1 575 . 1 . 1 52 52 LYS CG C 13 24.670 0.012 . 1 . . . . A 52 LYS CG . 31309 1 576 . 1 . 1 52 52 LYS CD C 13 28.970 0.010 . 1 . . . . A 52 LYS CD . 31309 1 577 . 1 . 1 52 52 LYS CE C 13 41.973 0.003 . 1 . . . . A 52 LYS CE . 31309 1 578 . 1 . 1 52 52 LYS N N 15 129.329 0.040 . 1 . . . . A 52 LYS N . 31309 1 stop_ save_