data_27277 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27277 _Entry.Title ; 1H, 13C and 15N chemical shift assignments for carbohydrate binding module 14 (CBM14) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-10 _Entry.Accession_date 2017-10-10 _Entry.Last_release_date 2017-10-10 _Entry.Original_release_date 2017-10-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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_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 Eva Madland . . . . 27277 2 Finn Aachmann . L. . . 27277 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Norwegian Biopolymer Laboratory (NOBIPOL); Norwegian University of Science and Technology (NTNU)' . 27277 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27277 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 187 27277 '15N chemical shifts' 50 27277 '1H chemical shifts' 317 27277 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-03-03 2017-10-10 update BMRB 'update entry citation' 27277 1 . . 2020-01-08 2017-10-10 original author 'original release' 27277 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27277 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31891077 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR and Fluorescence Spectroscopies Reveal the Preorganized Binding Site in Family 14 Carbohydrate-Binding Module from Human Chitotriosidase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Omega' _Citation.Journal_name_full 'ACS omega' _Citation.Journal_volume 4 _Citation.Journal_issue 26 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2470-1343 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 21975 _Citation.Page_last 21984 _Citation.Year 2019 _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 Eva Madland E. . . . 27277 1 2 Oscar Crasson O. . . . 27277 1 3 Marylene Vandevenne M. . . . 27277 1 4 Morten Sorlie M. . . . 27277 1 5 Finn Aachmann F. L. . . 27277 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27277 _Assembly.ID 1 _Assembly.Name CBM14 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 CBM14 1 $CBM14 A . yes native no no . . . 27277 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 27277 1 2 disulfide single . 1 . 1 CYS 36 36 SG . 1 . 1 CYS 49 49 SG . . . . . . . . . . . . 27277 1 3 disulfide single . 1 . 1 CYS 46 46 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 27277 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CBM14 _Entity.Sf_category entity _Entity.Sf_framecode CBM14 _Entity.Entry_ID 27277 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CBM14 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSPTFCQGKADGLYPNPRER SSFYSCAAGRLFQQSCPTGL VFSNSCKCCTWNGLVPR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q13231.1 . . . . . . . . . . . . . . . . 27277 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 27277 1 2 . SER . 27277 1 3 . PRO . 27277 1 4 . THR . 27277 1 5 . PHE . 27277 1 6 . CYS . 27277 1 7 . GLN . 27277 1 8 . GLY . 27277 1 9 . LYS . 27277 1 10 . ALA . 27277 1 11 . ASP . 27277 1 12 . GLY . 27277 1 13 . LEU . 27277 1 14 . TYR . 27277 1 15 . PRO . 27277 1 16 . ASN . 27277 1 17 . PRO . 27277 1 18 . ARG . 27277 1 19 . GLU . 27277 1 20 . ARG . 27277 1 21 . SER . 27277 1 22 . SER . 27277 1 23 . PHE . 27277 1 24 . TYR . 27277 1 25 . SER . 27277 1 26 . CYS . 27277 1 27 . ALA . 27277 1 28 . ALA . 27277 1 29 . GLY . 27277 1 30 . ARG . 27277 1 31 . LEU . 27277 1 32 . PHE . 27277 1 33 . GLN . 27277 1 34 . GLN . 27277 1 35 . SER . 27277 1 36 . CYS . 27277 1 37 . PRO . 27277 1 38 . THR . 27277 1 39 . GLY . 27277 1 40 . LEU . 27277 1 41 . VAL . 27277 1 42 . PHE . 27277 1 43 . SER . 27277 1 44 . ASN . 27277 1 45 . SER . 27277 1 46 . CYS . 27277 1 47 . LYS . 27277 1 48 . CYS . 27277 1 49 . CYS . 27277 1 50 . THR . 27277 1 51 . TRP . 27277 1 52 . ASN . 27277 1 53 . GLY . 27277 1 54 . LEU . 27277 1 55 . VAL . 27277 1 56 . PRO . 27277 1 57 . ARG . 27277 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 27277 1 . SER 2 2 27277 1 . PRO 3 3 27277 1 . THR 4 4 27277 1 . PHE 5 5 27277 1 . CYS 6 6 27277 1 . GLN 7 7 27277 1 . GLY 8 8 27277 1 . LYS 9 9 27277 1 . ALA 10 10 27277 1 . ASP 11 11 27277 1 . GLY 12 12 27277 1 . LEU 13 13 27277 1 . TYR 14 14 27277 1 . PRO 15 15 27277 1 . ASN 16 16 27277 1 . PRO 17 17 27277 1 . ARG 18 18 27277 1 . GLU 19 19 27277 1 . ARG 20 20 27277 1 . SER 21 21 27277 1 . SER 22 22 27277 1 . PHE 23 23 27277 1 . TYR 24 24 27277 1 . SER 25 25 27277 1 . CYS 26 26 27277 1 . ALA 27 27 27277 1 . ALA 28 28 27277 1 . GLY 29 29 27277 1 . ARG 30 30 27277 1 . LEU 31 31 27277 1 . PHE 32 32 27277 1 . GLN 33 33 27277 1 . GLN 34 34 27277 1 . SER 35 35 27277 1 . CYS 36 36 27277 1 . PRO 37 37 27277 1 . THR 38 38 27277 1 . GLY 39 39 27277 1 . LEU 40 40 27277 1 . VAL 41 41 27277 1 . PHE 42 42 27277 1 . SER 43 43 27277 1 . ASN 44 44 27277 1 . SER 45 45 27277 1 . CYS 46 46 27277 1 . LYS 47 47 27277 1 . CYS 48 48 27277 1 . CYS 49 49 27277 1 . THR 50 50 27277 1 . TRP 51 51 27277 1 . ASN 52 52 27277 1 . GLY 53 53 27277 1 . LEU 54 54 27277 1 . VAL 55 55 27277 1 . PRO 56 56 27277 1 . ARG 57 57 27277 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 27277 _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 $CBM14 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27277 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 27277 _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 $CBM14 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET26b(+)-ASBlaP-Thb-CBM14-Thb . . . 27277 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_sample _Sample.Sf_category sample _Sample.Sf_framecode 15N_sample _Sample.Entry_ID 27277 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 CBM14 '[U-98% 15N]' . . 1 $CBM14 . . 0.15 0.1 0.2 mM . . . . 27277 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27277 1 stop_ save_ save_13C_15N_sample _Sample.Sf_category sample _Sample.Sf_framecode 13C_15N_sample _Sample.Entry_ID 27277 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 CBM14 '[U-98% 13C; U-98% 15N]' . . 1 $CBM14 . . 0.15 0.1 0.2 mM . . . . 27277 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27277 2 stop_ save_ save_D2O_sample _Sample.Sf_category sample _Sample.Sf_framecode D2O_sample _Sample.Entry_ID 27277 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 3 _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 CBM14 'natural abundance' . . 1 $CBM14 . . 0.15 0.1 0.2 mM . . . . 27277 3 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27277 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 27277 _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' 0.11 . M 27277 1 pH 5.5 . pH 27277 1 pressure 1 . atm 27277 1 temperature 298.1 . K 27277 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 27277 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details 'Sample was freeze dried and dissolved in D2O' 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' 0.11 . M 27277 2 pH 5.5 . pH 27277 2 pressure 1 . atm 27277 2 temperature 298.1 . K 27277 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27277 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27277 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27277 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27277 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27277 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27277 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 27277 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 27277 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27277 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 27277 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 27277 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 27277 4 stop_ save_ save_YASARA _Software.Sf_category software _Software.Sf_framecode YASARA _Software.Entry_ID 27277 _Software.ID 5 _Software.Type . _Software.Name YASARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID YASARA . . 27277 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'geometry optimization' 27277 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27277 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Bruker 800 MHz Avance III HD equipped with a 5-mm cryogenic CP-TCI z-gradient probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27277 _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 spectrometer_1 Bruker Avance . 800 'Bruker 800 MHz Avance III HD equipped with a 5-mm cryogenic CP-TCI z-gradient probe' . . 27277 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 27277 _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 $15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $13C_15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 3 '3D HNCA' no . . . . . . . . . . 2 $13C_15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 4 '3D HNCO' no . . . . . . . . . . 2 $13C_15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $13C_15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 6 '3D HNCACB' no . . . . . . . . . . 2 $13C_15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 7 '3D HN(CO)CA' no . . . . . . . . . . 2 $13C_15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $13C_15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 9 '3D H(CCO)NH' no . . . . . . . . . . 2 $13C_15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $13C_15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 11 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 12 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $13C_15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 13 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $D2O_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 14 '2D 1H-1H COSY' no . . . . . . . . . . 3 $D2O_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 15 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $D2O_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27277 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27277 _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 0.00 na indirect 0.251449530 . . . . . 27277 1 H 1 water protons . . . . ppm 4.75 internal direct 1 . . . . . 27277 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27277 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27277 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; Reference offsets: CO: 3.04ppm CA: -0.73ppm CB: -1.22ppm N: -0.80ppm ; _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' . . . 27277 1 2 '2D 1H-13C HSQC aliphatic' . . . 27277 1 3 '3D HNCA' . . . 27277 1 4 '3D HNCO' . . . 27277 1 5 '3D CBCA(CO)NH' . . . 27277 1 6 '3D HNCACB' . . . 27277 1 7 '3D HN(CO)CA' . . . 27277 1 8 '3D HCCH-TOCSY' . . . 27277 1 9 '3D H(CCO)NH' . . . 27277 1 11 '3D 1H-15N TOCSY' . . . 27277 1 13 '2D 1H-1H NOESY' . . . 27277 1 14 '2D 1H-1H COSY' . . . 27277 1 15 '2D 1H-1H TOCSY' . . . 27277 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CARA . . 27277 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 3 3 PRO HA H 1 4.45 0.02 . 1 . . . . . 3 PRO HA . 27277 1 2 . 1 . 1 3 3 PRO HB2 H 1 2.23 0.02 . 2 . . . . . 3 PRO HB2 . 27277 1 3 . 1 . 1 3 3 PRO HB3 H 1 1.81 0.02 . 2 . . . . . 3 PRO HB3 . 27277 1 4 . 1 . 1 3 3 PRO HG2 H 1 1.95 0.02 . 2 . . . . . 3 PRO HG2 . 27277 1 5 . 1 . 1 3 3 PRO HG3 H 1 2.01 0.02 . 2 . . . . . 3 PRO HG3 . 27277 1 6 . 1 . 1 3 3 PRO HD2 H 1 3.79 0.02 . 2 . . . . . 3 PRO HD2 . 27277 1 7 . 1 . 1 3 3 PRO HD3 H 1 3.64 0.02 . 2 . . . . . 3 PRO HD3 . 27277 1 8 . 1 . 1 3 3 PRO CA C 13 65.2 0.2 . 1 . . . . . 3 PRO CA . 27277 1 9 . 1 . 1 3 3 PRO CB C 13 33.6 0.2 . 1 . . . . . 3 PRO CB . 27277 1 10 . 1 . 1 3 3 PRO CG C 13 29.0 0.2 . 1 . . . . . 3 PRO CG . 27277 1 11 . 1 . 1 3 3 PRO CD C 13 52.0 0.2 . 1 . . . . . 3 PRO CD . 27277 1 12 . 1 . 1 4 4 THR H H 1 8.05 0.02 . 1 . . . . . 4 THR H . 27277 1 13 . 1 . 1 4 4 THR HA H 1 4.29 0.02 . 1 . . . . . 4 THR HA . 27277 1 14 . 1 . 1 4 4 THR HB H 1 4.38 0.02 . 1 . . . . . 4 THR HB . 27277 1 15 . 1 . 1 4 4 THR HG21 H 1 1.13 0.02 . 1 . . . . . 4 THR HG2 . 27277 1 16 . 1 . 1 4 4 THR HG22 H 1 1.13 0.02 . 1 . . . . . 4 THR HG2 . 27277 1 17 . 1 . 1 4 4 THR HG23 H 1 1.13 0.02 . 1 . . . . . 4 THR HG2 . 27277 1 18 . 1 . 1 4 4 THR C C 13 173.5 0.2 . 1 . . . . . 4 THR C . 27277 1 19 . 1 . 1 4 4 THR CA C 13 62.7 0.2 . 1 . . . . . 4 THR CA . 27277 1 20 . 1 . 1 4 4 THR CB C 13 71.1 0.2 . 1 . . . . . 4 THR CB . 27277 1 21 . 1 . 1 4 4 THR CG2 C 13 22.8 0.2 . 1 . . . . . 4 THR CG2 . 27277 1 22 . 1 . 1 4 4 THR N N 15 111.7 0.2 . 1 . . . . . 4 THR N . 27277 1 23 . 1 . 1 5 5 PHE H H 1 7.98 0.02 . 1 . . . . . 5 PHE H . 27277 1 24 . 1 . 1 5 5 PHE HA H 1 3.82 0.02 . 1 . . . . . 5 PHE HA . 27277 1 25 . 1 . 1 5 5 PHE HB2 H 1 3.08 0.02 . 2 . . . . . 5 PHE HB2 . 27277 1 26 . 1 . 1 5 5 PHE HB3 H 1 2.36 0.02 . 2 . . . . . 5 PHE HB3 . 27277 1 27 . 1 . 1 5 5 PHE HZ H 1 7.14 0.02 . 1 . . . . . 5 PHE HZ . 27277 1 28 . 1 . 1 5 5 PHE C C 13 172.8 0.2 . 1 . . . . . 5 PHE C . 27277 1 29 . 1 . 1 5 5 PHE CA C 13 63.4 0.2 . 1 . . . . . 5 PHE CA . 27277 1 30 . 1 . 1 5 5 PHE CB C 13 41.2 0.2 . 1 . . . . . 5 PHE CB . 27277 1 31 . 1 . 1 5 5 PHE N N 15 121.9 0.2 . 1 . . . . . 5 PHE N . 27277 1 32 . 1 . 1 6 6 CYS H H 1 7.96 0.02 . 1 . . . . . 6 CYS H . 27277 1 33 . 1 . 1 6 6 CYS HA H 1 4.04 0.02 . 1 . . . . . 6 CYS HA . 27277 1 34 . 1 . 1 6 6 CYS HB2 H 1 2.81 0.02 . 2 . . . . . 6 CYS HB2 . 27277 1 35 . 1 . 1 6 6 CYS HB3 H 1 2.28 0.02 . 2 . . . . . 6 CYS HB3 . 27277 1 36 . 1 . 1 6 6 CYS C C 13 172.4 0.2 . 1 . . . . . 6 CYS C . 27277 1 37 . 1 . 1 6 6 CYS CA C 13 56.4 0.2 . 1 . . . . . 6 CYS CA . 27277 1 38 . 1 . 1 6 6 CYS CB C 13 38.8 0.2 . 1 . . . . . 6 CYS CB . 27277 1 39 . 1 . 1 6 6 CYS N N 15 110.0 0.2 . 1 . . . . . 6 CYS N . 27277 1 40 . 1 . 1 7 7 GLN H H 1 7.43 0.02 . 1 . . . . . 7 GLN H . 27277 1 41 . 1 . 1 7 7 GLN HA H 1 3.93 0.02 . 1 . . . . . 7 GLN HA . 27277 1 42 . 1 . 1 7 7 GLN HB2 H 1 2.05 0.02 . 2 . . . . . 7 GLN HB2 . 27277 1 43 . 1 . 1 7 7 GLN HB3 H 1 1.94 0.02 . 2 . . . . . 7 GLN HB3 . 27277 1 44 . 1 . 1 7 7 GLN HG2 H 1 2.28 0.02 . 2 . . . . . 7 GLN HG2 . 27277 1 45 . 1 . 1 7 7 GLN HG3 H 1 2.26 0.02 . 2 . . . . . 7 GLN HG3 . 27277 1 46 . 1 . 1 7 7 GLN C C 13 174.3 0.2 . 1 . . . . . 7 GLN C . 27277 1 47 . 1 . 1 7 7 GLN CA C 13 59.2 0.2 . 1 . . . . . 7 GLN CA . 27277 1 48 . 1 . 1 7 7 GLN CB C 13 28.3 0.2 . 1 . . . . . 7 GLN CB . 27277 1 49 . 1 . 1 7 7 GLN CG C 13 35.1 0.2 . 1 . . . . . 7 GLN CG . 27277 1 50 . 1 . 1 7 7 GLN N N 15 122.1 0.2 . 1 . . . . . 7 GLN N . 27277 1 51 . 1 . 1 8 8 GLY H H 1 8.88 0.02 . 1 . . . . . 8 GLY H . 27277 1 52 . 1 . 1 8 8 GLY HA2 H 1 3.95 0.02 . 2 . . . . . 8 GLY HA2 . 27277 1 53 . 1 . 1 8 8 GLY HA3 H 1 3.65 0.02 . 2 . . . . . 8 GLY HA3 . 27277 1 54 . 1 . 1 8 8 GLY C C 13 171.0 0.2 . 1 . . . . . 8 GLY C . 27277 1 55 . 1 . 1 8 8 GLY CA C 13 46.6 0.2 . 1 . . . . . 8 GLY CA . 27277 1 56 . 1 . 1 8 8 GLY N N 15 114.9 0.2 . 1 . . . . . 8 GLY N . 27277 1 57 . 1 . 1 9 9 LYS H H 1 7.56 0.02 . 1 . . . . . 9 LYS H . 27277 1 58 . 1 . 1 9 9 LYS HA H 1 4.38 0.02 . 1 . . . . . 9 LYS HA . 27277 1 59 . 1 . 1 9 9 LYS HB2 H 1 1.55 0.02 . 2 . . . . . 9 LYS HB2 . 27277 1 60 . 1 . 1 9 9 LYS HB3 H 1 1.46 0.02 . 2 . . . . . 9 LYS HB3 . 27277 1 61 . 1 . 1 9 9 LYS HG2 H 1 0.93 0.02 . 2 . . . . . 9 LYS HG2 . 27277 1 62 . 1 . 1 9 9 LYS HG3 H 1 0.81 0.02 . 2 . . . . . 9 LYS HG3 . 27277 1 63 . 1 . 1 9 9 LYS HD2 H 1 0.69 0.02 . 2 . . . . . 9 LYS HD2 . 27277 1 64 . 1 . 1 9 9 LYS HD3 H 1 0.59 0.02 . 2 . . . . . 9 LYS HD3 . 27277 1 65 . 1 . 1 9 9 LYS HE2 H 1 2.31 0.02 . 2 . . . . . 9 LYS HE2 . 27277 1 66 . 1 . 1 9 9 LYS HE3 H 1 2.04 0.02 . 2 . . . . . 9 LYS HE3 . 27277 1 67 . 1 . 1 9 9 LYS C C 13 173.7 0.2 . 1 . . . . . 9 LYS C . 27277 1 68 . 1 . 1 9 9 LYS CA C 13 56.4 0.2 . 1 . . . . . 9 LYS CA . 27277 1 69 . 1 . 1 9 9 LYS CB C 13 35.7 0.2 . 1 . . . . . 9 LYS CB . 27277 1 70 . 1 . 1 9 9 LYS CG C 13 26.7 0.2 . 1 . . . . . 9 LYS CG . 27277 1 71 . 1 . 1 9 9 LYS CD C 13 29.6 0.2 . 1 . . . . . 9 LYS CD . 27277 1 72 . 1 . 1 9 9 LYS CE C 13 43.4 0.2 . 1 . . . . . 9 LYS CE . 27277 1 73 . 1 . 1 9 9 LYS N N 15 119.4 0.2 . 1 . . . . . 9 LYS N . 27277 1 74 . 1 . 1 10 10 ALA H H 1 8.31 0.02 . 1 . . . . . 10 ALA H . 27277 1 75 . 1 . 1 10 10 ALA HA H 1 4.22 0.02 . 1 . . . . . 10 ALA HA . 27277 1 76 . 1 . 1 10 10 ALA HB1 H 1 1.38 0.02 . 1 . . . . . 10 ALA HB . 27277 1 77 . 1 . 1 10 10 ALA HB2 H 1 1.38 0.02 . 1 . . . . . 10 ALA HB . 27277 1 78 . 1 . 1 10 10 ALA HB3 H 1 1.38 0.02 . 1 . . . . . 10 ALA HB . 27277 1 79 . 1 . 1 10 10 ALA C C 13 175.6 0.2 . 1 . . . . . 10 ALA C . 27277 1 80 . 1 . 1 10 10 ALA CA C 13 52.8 0.2 . 1 . . . . . 10 ALA CA . 27277 1 81 . 1 . 1 10 10 ALA CB C 13 20.2 0.2 . 1 . . . . . 10 ALA CB . 27277 1 82 . 1 . 1 10 10 ALA N N 15 125.0 0.2 . 1 . . . . . 10 ALA N . 27277 1 83 . 1 . 1 11 11 ASP H H 1 8.68 0.02 . 1 . . . . . 11 ASP H . 27277 1 84 . 1 . 1 11 11 ASP HA H 1 4.52 0.02 . 1 . . . . . 11 ASP HA . 27277 1 85 . 1 . 1 11 11 ASP HB2 H 1 2.79 0.02 . 2 . . . . . 11 ASP HB2 . 27277 1 86 . 1 . 1 11 11 ASP HB3 H 1 2.61 0.02 . 2 . . . . . 11 ASP HB3 . 27277 1 87 . 1 . 1 11 11 ASP C C 13 174.0 0.2 . 1 . . . . . 11 ASP C . 27277 1 88 . 1 . 1 11 11 ASP CA C 13 56.7 0.2 . 1 . . . . . 11 ASP CA . 27277 1 89 . 1 . 1 11 11 ASP CB C 13 41.0 0.2 . 1 . . . . . 11 ASP CB . 27277 1 90 . 1 . 1 11 11 ASP N N 15 123.1 0.2 . 1 . . . . . 11 ASP N . 27277 1 91 . 1 . 1 12 12 GLY H H 1 8.45 0.02 . 1 . . . . . 12 GLY H . 27277 1 92 . 1 . 1 12 12 GLY HA2 H 1 4.31 0.02 . 2 . . . . . 12 GLY HA2 . 27277 1 93 . 1 . 1 12 12 GLY HA3 H 1 3.87 0.02 . 2 . . . . . 12 GLY HA3 . 27277 1 94 . 1 . 1 12 12 GLY C C 13 168.1 0.2 . 1 . . . . . 12 GLY C . 27277 1 95 . 1 . 1 12 12 GLY CA C 13 45.9 0.2 . 1 . . . . . 12 GLY CA . 27277 1 96 . 1 . 1 12 12 GLY N N 15 108.7 0.2 . 1 . . . . . 12 GLY N . 27277 1 97 . 1 . 1 13 13 LEU H H 1 8.12 0.02 . 1 . . . . . 13 LEU H . 27277 1 98 . 1 . 1 13 13 LEU HA H 1 5.51 0.02 . 1 . . . . . 13 LEU HA . 27277 1 99 . 1 . 1 13 13 LEU HB2 H 1 1.66 0.02 . 2 . . . . . 13 LEU HB2 . 27277 1 100 . 1 . 1 13 13 LEU HB3 H 1 1.20 0.02 . 2 . . . . . 13 LEU HB3 . 27277 1 101 . 1 . 1 13 13 LEU HG H 1 1.77 0.02 . 1 . . . . . 13 LEU HG . 27277 1 102 . 1 . 1 13 13 LEU HD11 H 1 0.96 0.02 . 1 . . . . . 13 LEU HD1 . 27277 1 103 . 1 . 1 13 13 LEU HD12 H 1 0.96 0.02 . 1 . . . . . 13 LEU HD1 . 27277 1 104 . 1 . 1 13 13 LEU HD13 H 1 0.96 0.02 . 1 . . . . . 13 LEU HD1 . 27277 1 105 . 1 . 1 13 13 LEU HD21 H 1 0.84 0.02 . 1 . . . . . 13 LEU HD2 . 27277 1 106 . 1 . 1 13 13 LEU HD22 H 1 0.84 0.02 . 1 . . . . . 13 LEU HD2 . 27277 1 107 . 1 . 1 13 13 LEU HD23 H 1 0.84 0.02 . 1 . . . . . 13 LEU HD2 . 27277 1 108 . 1 . 1 13 13 LEU C C 13 173.8 0.2 . 1 . . . . . 13 LEU C . 27277 1 109 . 1 . 1 13 13 LEU CA C 13 55.0 0.2 . 1 . . . . . 13 LEU CA . 27277 1 110 . 1 . 1 13 13 LEU CB C 13 45.5 0.2 . 1 . . . . . 13 LEU CB . 27277 1 111 . 1 . 1 13 13 LEU CG C 13 28.5 0.2 . 1 . . . . . 13 LEU CG . 27277 1 112 . 1 . 1 13 13 LEU CD1 C 13 24.7 0.2 . 1 . . . . . 13 LEU CD1 . 27277 1 113 . 1 . 1 13 13 LEU CD2 C 13 26.2 0.2 . 1 . . . . . 13 LEU CD2 . 27277 1 114 . 1 . 1 13 13 LEU N N 15 118.0 0.2 . 1 . . . . . 13 LEU N . 27277 1 115 . 1 . 1 14 14 TYR H H 1 9.32 0.02 . 1 . . . . . 14 TYR H . 27277 1 116 . 1 . 1 14 14 TYR HA H 1 4.91 0.02 . 1 . . . . . 14 TYR HA . 27277 1 117 . 1 . 1 14 14 TYR HB2 H 1 3.29 0.02 . 2 . . . . . 14 TYR HB2 . 27277 1 118 . 1 . 1 14 14 TYR HB3 H 1 2.57 0.02 . 2 . . . . . 14 TYR HB3 . 27277 1 119 . 1 . 1 14 14 TYR C C 13 168.8 0.2 . 1 . . . . . 14 TYR C . 27277 1 120 . 1 . 1 14 14 TYR CA C 13 56.8 0.2 . 1 . . . . . 14 TYR CA . 27277 1 121 . 1 . 1 14 14 TYR CB C 13 43.3 0.2 . 1 . . . . . 14 TYR CB . 27277 1 122 . 1 . 1 14 14 TYR N N 15 119.1 0.2 . 1 . . . . . 14 TYR N . 27277 1 123 . 1 . 1 15 15 PRO HA H 1 4.24 0.02 . 1 . . . . . 15 PRO HA . 27277 1 124 . 1 . 1 15 15 PRO HB2 H 1 1.97 0.02 . 2 . . . . . 15 PRO HB2 . 27277 1 125 . 1 . 1 15 15 PRO HB3 H 1 1.94 0.02 . 2 . . . . . 15 PRO HB3 . 27277 1 126 . 1 . 1 15 15 PRO HG2 H 1 2.33 0.02 . 2 . . . . . 15 PRO HG2 . 27277 1 127 . 1 . 1 15 15 PRO HG3 H 1 2.05 0.02 . 2 . . . . . 15 PRO HG3 . 27277 1 128 . 1 . 1 15 15 PRO HD2 H 1 3.71 0.02 . 2 . . . . . 15 PRO HD2 . 27277 1 129 . 1 . 1 15 15 PRO HD3 H 1 3.65 0.02 . 2 . . . . . 15 PRO HD3 . 27277 1 130 . 1 . 1 15 15 PRO CA C 13 65.2 0.2 . 1 . . . . . 15 PRO CA . 27277 1 131 . 1 . 1 15 15 PRO CB C 13 33.2 0.2 . 1 . . . . . 15 PRO CB . 27277 1 132 . 1 . 1 15 15 PRO CG C 13 33.8 0.2 . 1 . . . . . 15 PRO CG . 27277 1 133 . 1 . 1 15 15 PRO CD C 13 52.1 0.2 . 1 . . . . . 15 PRO CD . 27277 1 134 . 1 . 1 16 16 ASN H H 1 8.05 0.02 . 1 . . . . . 16 ASN H . 27277 1 135 . 1 . 1 16 16 ASN HA H 1 4.02 0.02 . 1 . . . . . 16 ASN HA . 27277 1 136 . 1 . 1 16 16 ASN HB2 H 1 3.03 0.02 . 2 . . . . . 16 ASN HB2 . 27277 1 137 . 1 . 1 16 16 ASN HB3 H 1 1.32 0.02 . 2 . . . . . 16 ASN HB3 . 27277 1 138 . 1 . 1 16 16 ASN HD21 H 1 6.85 0.02 . 1 . . . . . 16 ASN HD21 . 27277 1 139 . 1 . 1 16 16 ASN HD22 H 1 7.21 0.02 . 1 . . . . . 16 ASN HD22 . 27277 1 140 . 1 . 1 16 16 ASN CA C 13 50.7 0.2 . 1 . . . . . 16 ASN CA . 27277 1 141 . 1 . 1 16 16 ASN CB C 13 39.8 0.2 . 1 . . . . . 16 ASN CB . 27277 1 142 . 1 . 1 16 16 ASN N N 15 119.5 0.2 . 1 . . . . . 16 ASN N . 27277 1 143 . 1 . 1 16 16 ASN ND2 N 15 111.8 0.2 . 1 . . . . . 16 ASN ND2 . 27277 1 144 . 1 . 1 17 17 PRO HA H 1 4.26 0.02 . 1 . . . . . 17 PRO HA . 27277 1 145 . 1 . 1 17 17 PRO HB2 H 1 2.16 0.02 . 2 . . . . . 17 PRO HB2 . 27277 1 146 . 1 . 1 17 17 PRO HB3 H 1 1.83 0.02 . 2 . . . . . 17 PRO HB3 . 27277 1 147 . 1 . 1 17 17 PRO HG2 H 1 1.95 0.02 . 2 . . . . . 17 PRO HG2 . 27277 1 148 . 1 . 1 17 17 PRO HG3 H 1 1.83 0.02 . 2 . . . . . 17 PRO HG3 . 27277 1 149 . 1 . 1 17 17 PRO HD2 H 1 3.73 0.02 . 2 . . . . . 17 PRO HD2 . 27277 1 150 . 1 . 1 17 17 PRO HD3 H 1 3.52 0.02 . 2 . . . . . 17 PRO HD3 . 27277 1 151 . 1 . 1 17 17 PRO CA C 13 64.9 0.2 . 1 . . . . . 17 PRO CA . 27277 1 152 . 1 . 1 17 17 PRO CB C 13 33.2 0.2 . 1 . . . . . 17 PRO CB . 27277 1 153 . 1 . 1 17 17 PRO CG C 13 28.7 0.2 . 1 . . . . . 17 PRO CG . 27277 1 154 . 1 . 1 17 17 PRO CD C 13 52.3 0.2 . 1 . . . . . 17 PRO CD . 27277 1 155 . 1 . 1 18 18 ARG H H 1 7.77 0.02 . 1 . . . . . 18 ARG H . 27277 1 156 . 1 . 1 18 18 ARG HA H 1 4.26 0.02 . 1 . . . . . 18 ARG HA . 27277 1 157 . 1 . 1 18 18 ARG HB2 H 1 1.64 0.02 . 2 . . . . . 18 ARG HB2 . 27277 1 158 . 1 . 1 18 18 ARG HB3 H 1 1.57 0.02 . 2 . . . . . 18 ARG HB3 . 27277 1 159 . 1 . 1 18 18 ARG HG2 H 1 1.56 0.02 . 2 . . . . . 18 ARG HG2 . 27277 1 160 . 1 . 1 18 18 ARG HG3 H 1 1.34 0.02 . 2 . . . . . 18 ARG HG3 . 27277 1 161 . 1 . 1 18 18 ARG HD2 H 1 3.15 0.02 . 2 . . . . . 18 ARG HD2 . 27277 1 162 . 1 . 1 18 18 ARG HD3 H 1 3.12 0.02 . 2 . . . . . 18 ARG HD3 . 27277 1 163 . 1 . 1 18 18 ARG C C 13 173.2 0.2 . 1 . . . . . 18 ARG C . 27277 1 164 . 1 . 1 18 18 ARG CA C 13 57.4 0.2 . 1 . . . . . 18 ARG CA . 27277 1 165 . 1 . 1 18 18 ARG CB C 13 32.8 0.2 . 1 . . . . . 18 ARG CB . 27277 1 166 . 1 . 1 18 18 ARG CG C 13 28.6 0.2 . 1 . . . . . 18 ARG CG . 27277 1 167 . 1 . 1 18 18 ARG CD C 13 44.2 0.2 . 1 . . . . . 18 ARG CD . 27277 1 168 . 1 . 1 18 18 ARG N N 15 114.5 0.2 . 1 . . . . . 18 ARG N . 27277 1 169 . 1 . 1 19 19 GLU H H 1 6.84 0.02 . 1 . . . . . 19 GLU H . 27277 1 170 . 1 . 1 19 19 GLU HA H 1 4.54 0.02 . 1 . . . . . 19 GLU HA . 27277 1 171 . 1 . 1 19 19 GLU HB2 H 1 1.84 0.02 . 2 . . . . . 19 GLU HB2 . 27277 1 172 . 1 . 1 19 19 GLU HB3 H 1 1.67 0.02 . 2 . . . . . 19 GLU HB3 . 27277 1 173 . 1 . 1 19 19 GLU HG2 H 1 2.05 0.02 . 2 . . . . . 19 GLU HG2 . 27277 1 174 . 1 . 1 19 19 GLU HG3 H 1 2.00 0.02 . 2 . . . . . 19 GLU HG3 . 27277 1 175 . 1 . 1 19 19 GLU C C 13 172.5 0.2 . 1 . . . . . 19 GLU C . 27277 1 176 . 1 . 1 19 19 GLU CA C 13 56.5 0.2 . 1 . . . . . 19 GLU CA . 27277 1 177 . 1 . 1 19 19 GLU CB C 13 33.2 0.2 . 1 . . . . . 19 GLU CB . 27277 1 178 . 1 . 1 19 19 GLU CG C 13 37.0 0.2 . 1 . . . . . 19 GLU CG . 27277 1 179 . 1 . 1 19 19 GLU N N 15 118.3 0.2 . 1 . . . . . 19 GLU N . 27277 1 180 . 1 . 1 20 20 ARG H H 1 8.73 0.02 . 1 . . . . . 20 ARG H . 27277 1 181 . 1 . 1 20 20 ARG HA H 1 4.49 0.02 . 1 . . . . . 20 ARG HA . 27277 1 182 . 1 . 1 20 20 ARG HB2 H 1 1.96 0.02 . 2 . . . . . 20 ARG HB2 . 27277 1 183 . 1 . 1 20 20 ARG HB3 H 1 1.87 0.02 . 2 . . . . . 20 ARG HB3 . 27277 1 184 . 1 . 1 20 20 ARG HG2 H 1 1.76 0.02 . 2 . . . . . 20 ARG HG2 . 27277 1 185 . 1 . 1 20 20 ARG HG3 H 1 1.75 0.02 . 2 . . . . . 20 ARG HG3 . 27277 1 186 . 1 . 1 20 20 ARG HD2 H 1 3.24 0.02 . 2 . . . . . 20 ARG HD2 . 27277 1 187 . 1 . 1 20 20 ARG HD3 H 1 3.22 0.02 . 2 . . . . . 20 ARG HD3 . 27277 1 188 . 1 . 1 20 20 ARG C C 13 173.8 0.2 . 1 . . . . . 20 ARG C . 27277 1 189 . 1 . 1 20 20 ARG CA C 13 59.6 0.2 . 1 . . . . . 20 ARG CA . 27277 1 190 . 1 . 1 20 20 ARG CB C 13 31.4 0.2 . 1 . . . . . 20 ARG CB . 27277 1 191 . 1 . 1 20 20 ARG CG C 13 28.7 0.2 . 1 . . . . . 20 ARG CG . 27277 1 192 . 1 . 1 20 20 ARG CD C 13 44.5 0.2 . 1 . . . . . 20 ARG CD . 27277 1 193 . 1 . 1 20 20 ARG N N 15 123.8 0.2 . 1 . . . . . 20 ARG N . 27277 1 194 . 1 . 1 21 21 SER H H 1 8.10 0.02 . 1 . . . . . 21 SER H . 27277 1 195 . 1 . 1 21 21 SER HA H 1 4.41 0.02 . 1 . . . . . 21 SER HA . 27277 1 196 . 1 . 1 21 21 SER HB2 H 1 4.47 0.02 . 2 . . . . . 21 SER HB2 . 27277 1 197 . 1 . 1 21 21 SER HB3 H 1 4.43 0.02 . 2 . . . . . 21 SER HB3 . 27277 1 198 . 1 . 1 21 21 SER C C 13 169.6 0.2 . 1 . . . . . 21 SER C . 27277 1 199 . 1 . 1 21 21 SER CA C 13 60.4 0.2 . 1 . . . . . 21 SER CA . 27277 1 200 . 1 . 1 21 21 SER CB C 13 64.7 0.2 . 1 . . . . . 21 SER CB . 27277 1 201 . 1 . 1 21 21 SER N N 15 110.3 0.2 . 1 . . . . . 21 SER N . 27277 1 202 . 1 . 1 22 22 SER H H 1 7.55 0.02 . 1 . . . . . 22 SER H . 27277 1 203 . 1 . 1 22 22 SER HA H 1 5.09 0.02 . 1 . . . . . 22 SER HA . 27277 1 204 . 1 . 1 22 22 SER HB2 H 1 3.73 0.02 . 2 . . . . . 22 SER HB2 . 27277 1 205 . 1 . 1 22 22 SER HB3 H 1 3.67 0.02 . 2 . . . . . 22 SER HB3 . 27277 1 206 . 1 . 1 22 22 SER C C 13 167.7 0.2 . 1 . . . . . 22 SER C . 27277 1 207 . 1 . 1 22 22 SER CA C 13 57.6 0.2 . 1 . . . . . 22 SER CA . 27277 1 208 . 1 . 1 22 22 SER CB C 13 67.1 0.2 . 1 . . . . . 22 SER CB . 27277 1 209 . 1 . 1 22 22 SER N N 15 115.7 0.2 . 1 . . . . . 22 SER N . 27277 1 210 . 1 . 1 23 23 PHE H H 1 8.35 0.02 . 1 . . . . . 23 PHE H . 27277 1 211 . 1 . 1 23 23 PHE HA H 1 4.28 0.02 . 1 . . . . . 23 PHE HA . 27277 1 212 . 1 . 1 23 23 PHE HB2 H 1 1.88 0.02 . 2 . . . . . 23 PHE HB2 . 27277 1 213 . 1 . 1 23 23 PHE HB3 H 1 1.82 0.02 . 2 . . . . . 23 PHE HB3 . 27277 1 214 . 1 . 1 23 23 PHE HZ H 1 7.04 0.02 . 1 . . . . . 23 PHE HZ . 27277 1 215 . 1 . 1 23 23 PHE C C 13 169.5 0.2 . 1 . . . . . 23 PHE C . 27277 1 216 . 1 . 1 23 23 PHE CA C 13 57.2 0.2 . 1 . . . . . 23 PHE CA . 27277 1 217 . 1 . 1 23 23 PHE CB C 13 40.1 0.2 . 1 . . . . . 23 PHE CB . 27277 1 218 . 1 . 1 23 23 PHE N N 15 114.5 0.2 . 1 . . . . . 23 PHE N . 27277 1 219 . 1 . 1 24 24 TYR H H 1 9.03 0.02 . 1 . . . . . 24 TYR H . 27277 1 220 . 1 . 1 24 24 TYR HA H 1 5.18 0.02 . 1 . . . . . 24 TYR HA . 27277 1 221 . 1 . 1 24 24 TYR HB2 H 1 2.60 0.02 . 2 . . . . . 24 TYR HB2 . 27277 1 222 . 1 . 1 24 24 TYR HB3 H 1 2.58 0.02 . 2 . . . . . 24 TYR HB3 . 27277 1 223 . 1 . 1 24 24 TYR C C 13 172.3 0.2 . 1 . . . . . 24 TYR C . 27277 1 224 . 1 . 1 24 24 TYR CA C 13 54.6 0.2 . 1 . . . . . 24 TYR CA . 27277 1 225 . 1 . 1 24 24 TYR CB C 13 41.6 0.2 . 1 . . . . . 24 TYR CB . 27277 1 226 . 1 . 1 24 24 TYR N N 15 119.0 0.2 . 1 . . . . . 24 TYR N . 27277 1 227 . 1 . 1 25 25 SER H H 1 8.88 0.02 . 1 . . . . . 25 SER H . 27277 1 228 . 1 . 1 25 25 SER HA H 1 5.51 0.02 . 1 . . . . . 25 SER HA . 27277 1 229 . 1 . 1 25 25 SER HB2 H 1 3.93 0.02 . 2 . . . . . 25 SER HB2 . 27277 1 230 . 1 . 1 25 25 SER HB3 H 1 3.70 0.02 . 2 . . . . . 25 SER HB3 . 27277 1 231 . 1 . 1 25 25 SER C C 13 171.8 0.2 . 1 . . . . . 25 SER C . 27277 1 232 . 1 . 1 25 25 SER CA C 13 57.3 0.2 . 1 . . . . . 25 SER CA . 27277 1 233 . 1 . 1 25 25 SER CB C 13 66.1 0.2 . 1 . . . . . 25 SER CB . 27277 1 234 . 1 . 1 25 25 SER N N 15 116.3 0.2 . 1 . . . . . 25 SER N . 27277 1 235 . 1 . 1 26 26 CYS H H 1 9.28 0.02 . 1 . . . . . 26 CYS H . 27277 1 236 . 1 . 1 26 26 CYS HA H 1 5.86 0.02 . 1 . . . . . 26 CYS HA . 27277 1 237 . 1 . 1 26 26 CYS HB2 H 1 3.53 0.02 . 2 . . . . . 26 CYS HB2 . 27277 1 238 . 1 . 1 26 26 CYS HB3 H 1 2.92 0.02 . 2 . . . . . 26 CYS HB3 . 27277 1 239 . 1 . 1 26 26 CYS C C 13 172.7 0.2 . 1 . . . . . 26 CYS C . 27277 1 240 . 1 . 1 26 26 CYS CA C 13 53.9 0.2 . 1 . . . . . 26 CYS CA . 27277 1 241 . 1 . 1 26 26 CYS CB C 13 40.0 0.2 . 1 . . . . . 26 CYS CB . 27277 1 242 . 1 . 1 26 26 CYS N N 15 123.2 0.2 . 1 . . . . . 26 CYS N . 27277 1 243 . 1 . 1 27 27 ALA H H 1 9.04 0.02 . 1 . . . . . 27 ALA H . 27277 1 244 . 1 . 1 27 27 ALA HA H 1 4.61 0.02 . 1 . . . . . 27 ALA HA . 27277 1 245 . 1 . 1 27 27 ALA HB1 H 1 1.31 0.02 . 1 . . . . . 27 ALA HB . 27277 1 246 . 1 . 1 27 27 ALA HB2 H 1 1.31 0.02 . 1 . . . . . 27 ALA HB . 27277 1 247 . 1 . 1 27 27 ALA HB3 H 1 1.31 0.02 . 1 . . . . . 27 ALA HB . 27277 1 248 . 1 . 1 27 27 ALA C C 13 173.8 0.2 . 1 . . . . . 27 ALA C . 27277 1 249 . 1 . 1 27 27 ALA CA C 13 52.8 0.2 . 1 . . . . . 27 ALA CA . 27277 1 250 . 1 . 1 27 27 ALA CB C 13 21.7 0.2 . 1 . . . . . 27 ALA CB . 27277 1 251 . 1 . 1 27 27 ALA N N 15 127.5 0.2 . 1 . . . . . 27 ALA N . 27277 1 252 . 1 . 1 28 28 ALA H H 1 10.24 0.02 . 1 . . . . . 28 ALA H . 27277 1 253 . 1 . 1 28 28 ALA HA H 1 4.09 0.02 . 1 . . . . . 28 ALA HA . 27277 1 254 . 1 . 1 28 28 ALA HB1 H 1 1.29 0.02 . 1 . . . . . 28 ALA HB . 27277 1 255 . 1 . 1 28 28 ALA HB2 H 1 1.29 0.02 . 1 . . . . . 28 ALA HB . 27277 1 256 . 1 . 1 28 28 ALA HB3 H 1 1.29 0.02 . 1 . . . . . 28 ALA HB . 27277 1 257 . 1 . 1 28 28 ALA C C 13 174.9 0.2 . 1 . . . . . 28 ALA C . 27277 1 258 . 1 . 1 28 28 ALA CA C 13 53.9 0.2 . 1 . . . . . 28 ALA CA . 27277 1 259 . 1 . 1 28 28 ALA CB C 13 18.4 0.2 . 1 . . . . . 28 ALA CB . 27277 1 260 . 1 . 1 28 28 ALA N N 15 132.4 0.2 . 1 . . . . . 28 ALA N . 27277 1 261 . 1 . 1 29 29 GLY H H 1 9.01 0.02 . 1 . . . . . 29 GLY H . 27277 1 262 . 1 . 1 29 29 GLY HA2 H 1 4.02 0.02 . 2 . . . . . 29 GLY HA2 . 27277 1 263 . 1 . 1 29 29 GLY HA3 H 1 3.41 0.02 . 2 . . . . . 29 GLY HA3 . 27277 1 264 . 1 . 1 29 29 GLY C C 13 170.7 0.2 . 1 . . . . . 29 GLY C . 27277 1 265 . 1 . 1 29 29 GLY CA C 13 46.8 0.2 . 1 . . . . . 29 GLY CA . 27277 1 266 . 1 . 1 29 29 GLY N N 15 104.5 0.2 . 1 . . . . . 29 GLY N . 27277 1 267 . 1 . 1 30 30 ARG H H 1 7.95 0.02 . 1 . . . . . 30 ARG H . 27277 1 268 . 1 . 1 30 30 ARG HA H 1 4.30 0.02 . 1 . . . . . 30 ARG HA . 27277 1 269 . 1 . 1 30 30 ARG HB2 H 1 1.57 0.02 . 2 . . . . . 30 ARG HB2 . 27277 1 270 . 1 . 1 30 30 ARG HB3 H 1 1.48 0.02 . 2 . . . . . 30 ARG HB3 . 27277 1 271 . 1 . 1 30 30 ARG HG2 H 1 1.48 0.02 . 2 . . . . . 30 ARG HG2 . 27277 1 272 . 1 . 1 30 30 ARG HG3 H 1 1.71 0.02 . 2 . . . . . 30 ARG HG3 . 27277 1 273 . 1 . 1 30 30 ARG HD2 H 1 3.12 0.02 . 2 . . . . . 30 ARG HD2 . 27277 1 274 . 1 . 1 30 30 ARG HD3 H 1 3.01 0.02 . 2 . . . . . 30 ARG HD3 . 27277 1 275 . 1 . 1 30 30 ARG CA C 13 56.4 0.2 . 1 . . . . . 30 ARG CA . 27277 1 276 . 1 . 1 30 30 ARG CB C 13 32.9 0.2 . 1 . . . . . 30 ARG CB . 27277 1 277 . 1 . 1 30 30 ARG CG C 13 28.3 0.2 . 1 . . . . . 30 ARG CG . 27277 1 278 . 1 . 1 30 30 ARG CD C 13 44.7 0.2 . 1 . . . . . 30 ARG CD . 27277 1 279 . 1 . 1 30 30 ARG N N 15 122.5 0.2 . 1 . . . . . 30 ARG N . 27277 1 280 . 1 . 1 31 31 LEU H H 1 7.88 0.02 . 1 . . . . . 31 LEU H . 27277 1 281 . 1 . 1 31 31 LEU HA H 1 5.02 0.02 . 1 . . . . . 31 LEU HA . 27277 1 282 . 1 . 1 31 31 LEU HB2 H 1 1.49 0.02 . 2 . . . . . 31 LEU HB2 . 27277 1 283 . 1 . 1 31 31 LEU HB3 H 1 1.27 0.02 . 2 . . . . . 31 LEU HB3 . 27277 1 284 . 1 . 1 31 31 LEU HG H 1 1.01 0.02 . 1 . . . . . 31 LEU HG . 27277 1 285 . 1 . 1 31 31 LEU HD11 H 1 0.39 0.02 . 1 . . . . . 31 LEU HD1 . 27277 1 286 . 1 . 1 31 31 LEU HD12 H 1 0.39 0.02 . 1 . . . . . 31 LEU HD1 . 27277 1 287 . 1 . 1 31 31 LEU HD13 H 1 0.39 0.02 . 1 . . . . . 31 LEU HD1 . 27277 1 288 . 1 . 1 31 31 LEU HD21 H 1 0.29 0.02 . 1 . . . . . 31 LEU HD2 . 27277 1 289 . 1 . 1 31 31 LEU HD22 H 1 0.29 0.02 . 1 . . . . . 31 LEU HD2 . 27277 1 290 . 1 . 1 31 31 LEU HD23 H 1 0.29 0.02 . 1 . . . . . 31 LEU HD2 . 27277 1 291 . 1 . 1 31 31 LEU C C 13 173.2 0.2 . 1 . . . . . 31 LEU C . 27277 1 292 . 1 . 1 31 31 LEU CA C 13 56.0 0.2 . 1 . . . . . 31 LEU CA . 27277 1 293 . 1 . 1 31 31 LEU CB C 13 45.7 0.2 . 1 . . . . . 31 LEU CB . 27277 1 294 . 1 . 1 31 31 LEU CG C 13 28.9 0.2 . 1 . . . . . 31 LEU CG . 27277 1 295 . 1 . 1 31 31 LEU CD1 C 13 26.8 0.2 . 1 . . . . . 31 LEU CD1 . 27277 1 296 . 1 . 1 31 31 LEU CD2 C 13 25.9 0.2 . 1 . . . . . 31 LEU CD2 . 27277 1 297 . 1 . 1 31 31 LEU N N 15 124.4 0.2 . 1 . . . . . 31 LEU N . 27277 1 298 . 1 . 1 32 32 PHE H H 1 9.26 0.02 . 1 . . . . . 32 PHE H . 27277 1 299 . 1 . 1 32 32 PHE HA H 1 4.66 0.02 . 1 . . . . . 32 PHE HA . 27277 1 300 . 1 . 1 32 32 PHE HB2 H 1 2.96 0.02 . 2 . . . . . 32 PHE HB2 . 27277 1 301 . 1 . 1 32 32 PHE HB3 H 1 2.95 0.02 . 2 . . . . . 32 PHE HB3 . 27277 1 302 . 1 . 1 32 32 PHE C C 13 171.7 0.2 . 1 . . . . . 32 PHE C . 27277 1 303 . 1 . 1 32 32 PHE CA C 13 58.3 0.2 . 1 . . . . . 32 PHE CA . 27277 1 304 . 1 . 1 32 32 PHE CB C 13 42.2 0.2 . 1 . . . . . 32 PHE CB . 27277 1 305 . 1 . 1 32 32 PHE N N 15 126.9 0.2 . 1 . . . . . 32 PHE N . 27277 1 306 . 1 . 1 33 33 GLN H H 1 8.75 0.02 . 1 . . . . . 33 GLN H . 27277 1 307 . 1 . 1 33 33 GLN HA H 1 4.64 0.02 . 1 . . . . . 33 GLN HA . 27277 1 308 . 1 . 1 33 33 GLN HB2 H 1 1.72 0.02 . 2 . . . . . 33 GLN HB2 . 27277 1 309 . 1 . 1 33 33 GLN HB3 H 1 1.53 0.02 . 2 . . . . . 33 GLN HB3 . 27277 1 310 . 1 . 1 33 33 GLN HG2 H 1 2.05 0.02 . 2 . . . . . 33 GLN HG2 . 27277 1 311 . 1 . 1 33 33 GLN HG3 H 1 1.92 0.02 . 2 . . . . . 33 GLN HG3 . 27277 1 312 . 1 . 1 33 33 GLN CA C 13 57.1 0.2 . 1 . . . . . 33 GLN CA . 27277 1 313 . 1 . 1 33 33 GLN CB C 13 30.5 0.2 . 1 . . . . . 33 GLN CB . 27277 1 314 . 1 . 1 33 33 GLN CG C 13 35.5 0.2 . 1 . . . . . 33 GLN CG . 27277 1 315 . 1 . 1 33 33 GLN N N 15 125.3 0.2 . 1 . . . . . 33 GLN N . 27277 1 316 . 1 . 1 34 34 GLN H H 1 8.08 0.02 . 1 . . . . . 34 GLN H . 27277 1 317 . 1 . 1 34 34 GLN HA H 1 4.37 0.02 . 1 . . . . . 34 GLN HA . 27277 1 318 . 1 . 1 34 34 GLN HB2 H 1 1.22 0.02 . 2 . . . . . 34 GLN HB2 . 27277 1 319 . 1 . 1 34 34 GLN HB3 H 1 0.35 0.02 . 2 . . . . . 34 GLN HB3 . 27277 1 320 . 1 . 1 34 34 GLN HG2 H 1 1.86 0.02 . 2 . . . . . 34 GLN HG2 . 27277 1 321 . 1 . 1 34 34 GLN HG3 H 1 1.78 0.02 . 2 . . . . . 34 GLN HG3 . 27277 1 322 . 1 . 1 34 34 GLN C C 13 170.9 0.2 . 1 . . . . . 34 GLN C . 27277 1 323 . 1 . 1 34 34 GLN CA C 13 55.1 0.2 . 1 . . . . . 34 GLN CA . 27277 1 324 . 1 . 1 34 34 GLN CB C 13 33.9 0.2 . 1 . . . . . 34 GLN CB . 27277 1 325 . 1 . 1 34 34 GLN CG C 13 35.1 0.2 . 1 . . . . . 34 GLN CG . 27277 1 326 . 1 . 1 34 34 GLN N N 15 123.8 0.2 . 1 . . . . . 34 GLN N . 27277 1 327 . 1 . 1 35 35 SER H H 1 8.32 0.02 . 1 . . . . . 35 SER H . 27277 1 328 . 1 . 1 35 35 SER HA H 1 4.78 0.02 . 1 . . . . . 35 SER HA . 27277 1 329 . 1 . 1 35 35 SER HB2 H 1 3.82 0.02 . 2 . . . . . 35 SER HB2 . 27277 1 330 . 1 . 1 35 35 SER HB3 H 1 3.56 0.02 . 2 . . . . . 35 SER HB3 . 27277 1 331 . 1 . 1 35 35 SER C C 13 172.4 0.2 . 1 . . . . . 35 SER C . 27277 1 332 . 1 . 1 35 35 SER CA C 13 59.1 0.2 . 1 . . . . . 35 SER CA . 27277 1 333 . 1 . 1 35 35 SER CB C 13 66.4 0.2 . 1 . . . . . 35 SER CB . 27277 1 334 . 1 . 1 35 35 SER N N 15 114.3 0.2 . 1 . . . . . 35 SER N . 27277 1 335 . 1 . 1 36 36 CYS H H 1 8.98 0.02 . 1 . . . . . 36 CYS H . 27277 1 336 . 1 . 1 36 36 CYS HA H 1 5.14 0.02 . 1 . . . . . 36 CYS HA . 27277 1 337 . 1 . 1 36 36 CYS HB2 H 1 2.83 0.02 . 2 . . . . . 36 CYS HB2 . 27277 1 338 . 1 . 1 36 36 CYS HB3 H 1 2.77 0.02 . 2 . . . . . 36 CYS HB3 . 27277 1 339 . 1 . 1 36 36 CYS C C 13 170.1 0.2 . 1 . . . . . 36 CYS C . 27277 1 340 . 1 . 1 36 36 CYS CA C 13 54.3 0.2 . 1 . . . . . 36 CYS CA . 27277 1 341 . 1 . 1 36 36 CYS CB C 13 39.1 0.2 . 1 . . . . . 36 CYS CB . 27277 1 342 . 1 . 1 36 36 CYS N N 15 121.4 0.2 . 1 . . . . . 36 CYS N . 27277 1 343 . 1 . 1 37 37 PRO HA H 1 4.42 0.02 . 1 . . . . . 37 PRO HA . 27277 1 344 . 1 . 1 37 37 PRO HB2 H 1 2.22 0.02 . 2 . . . . . 37 PRO HB2 . 27277 1 345 . 1 . 1 37 37 PRO HB3 H 1 1.96 0.02 . 2 . . . . . 37 PRO HB3 . 27277 1 346 . 1 . 1 37 37 PRO HG2 H 1 1.81 0.02 . 2 . . . . . 37 PRO HG2 . 27277 1 347 . 1 . 1 37 37 PRO HG3 H 1 1.62 0.02 . 2 . . . . . 37 PRO HG3 . 27277 1 348 . 1 . 1 37 37 PRO HD2 H 1 3.79 0.02 . 2 . . . . . 37 PRO HD2 . 27277 1 349 . 1 . 1 37 37 PRO HD3 H 1 3.65 0.02 . 2 . . . . . 37 PRO HD3 . 27277 1 350 . 1 . 1 37 37 PRO CA C 13 64.4 0.2 . 1 . . . . . 37 PRO CA . 27277 1 351 . 1 . 1 37 37 PRO CB C 13 33.4 0.2 . 1 . . . . . 37 PRO CB . 27277 1 352 . 1 . 1 37 37 PRO CD C 13 52.1 0.2 . 1 . . . . . 37 PRO CD . 27277 1 353 . 1 . 1 38 38 THR H H 1 8.04 0.02 . 1 . . . . . 38 THR H . 27277 1 354 . 1 . 1 38 38 THR HA H 1 3.86 0.02 . 1 . . . . . 38 THR HA . 27277 1 355 . 1 . 1 38 38 THR HB H 1 3.88 0.02 . 1 . . . . . 38 THR HB . 27277 1 356 . 1 . 1 38 38 THR HG21 H 1 1.17 0.02 . 1 . . . . . 38 THR HG2 . 27277 1 357 . 1 . 1 38 38 THR HG22 H 1 1.17 0.02 . 1 . . . . . 38 THR HG2 . 27277 1 358 . 1 . 1 38 38 THR HG23 H 1 1.17 0.02 . 1 . . . . . 38 THR HG2 . 27277 1 359 . 1 . 1 38 38 THR CA C 13 66.4 0.2 . 1 . . . . . 38 THR CA . 27277 1 360 . 1 . 1 38 38 THR CB C 13 70.5 0.2 . 1 . . . . . 38 THR CB . 27277 1 361 . 1 . 1 38 38 THR CG2 C 13 22.7 0.2 . 1 . . . . . 38 THR CG2 . 27277 1 362 . 1 . 1 38 38 THR N N 15 116.2 0.2 . 1 . . . . . 38 THR N . 27277 1 363 . 1 . 1 39 39 GLY H H 1 8.73 0.02 . 1 . . . . . 39 GLY H . 27277 1 364 . 1 . 1 39 39 GLY HA2 H 1 4.24 0.02 . 2 . . . . . 39 GLY HA2 . 27277 1 365 . 1 . 1 39 39 GLY HA3 H 1 3.55 0.02 . 2 . . . . . 39 GLY HA3 . 27277 1 366 . 1 . 1 39 39 GLY C C 13 170.8 0.2 . 1 . . . . . 39 GLY C . 27277 1 367 . 1 . 1 39 39 GLY CA C 13 46.3 0.2 . 1 . . . . . 39 GLY CA . 27277 1 368 . 1 . 1 39 39 GLY N N 15 115.3 0.2 . 1 . . . . . 39 GLY N . 27277 1 369 . 1 . 1 40 40 LEU H H 1 8.05 0.02 . 1 . . . . . 40 LEU H . 27277 1 370 . 1 . 1 40 40 LEU HA H 1 4.67 0.02 . 1 . . . . . 40 LEU HA . 27277 1 371 . 1 . 1 40 40 LEU HB2 H 1 1.57 0.02 . 2 . . . . . 40 LEU HB2 . 27277 1 372 . 1 . 1 40 40 LEU HB3 H 1 1.27 0.02 . 2 . . . . . 40 LEU HB3 . 27277 1 373 . 1 . 1 40 40 LEU HG H 1 1.13 0.02 . 1 . . . . . 40 LEU HG . 27277 1 374 . 1 . 1 40 40 LEU HD11 H 1 0.45 0.02 . 1 . . . . . 40 LEU HD1 . 27277 1 375 . 1 . 1 40 40 LEU HD12 H 1 0.45 0.02 . 1 . . . . . 40 LEU HD1 . 27277 1 376 . 1 . 1 40 40 LEU HD13 H 1 0.45 0.02 . 1 . . . . . 40 LEU HD1 . 27277 1 377 . 1 . 1 40 40 LEU HD21 H 1 0.32 0.02 . 1 . . . . . 40 LEU HD2 . 27277 1 378 . 1 . 1 40 40 LEU HD22 H 1 0.32 0.02 . 1 . . . . . 40 LEU HD2 . 27277 1 379 . 1 . 1 40 40 LEU HD23 H 1 0.32 0.02 . 1 . . . . . 40 LEU HD2 . 27277 1 380 . 1 . 1 40 40 LEU C C 13 173.4 0.2 . 1 . . . . . 40 LEU C . 27277 1 381 . 1 . 1 40 40 LEU CA C 13 55.6 0.2 . 1 . . . . . 40 LEU CA . 27277 1 382 . 1 . 1 40 40 LEU CB C 13 44.6 0.2 . 1 . . . . . 40 LEU CB . 27277 1 383 . 1 . 1 40 40 LEU CG C 13 29.4 0.2 . 1 . . . . . 40 LEU CG . 27277 1 384 . 1 . 1 40 40 LEU CD2 C 13 24.1 0.2 . 1 . . . . . 40 LEU CD2 . 27277 1 385 . 1 . 1 40 40 LEU N N 15 120.4 0.2 . 1 . . . . . 40 LEU N . 27277 1 386 . 1 . 1 41 41 VAL H H 1 8.88 0.02 . 1 . . . . . 41 VAL H . 27277 1 387 . 1 . 1 41 41 VAL HA H 1 4.56 0.02 . 1 . . . . . 41 VAL HA . 27277 1 388 . 1 . 1 41 41 VAL HB H 1 1.93 0.02 . 1 . . . . . 41 VAL HB . 27277 1 389 . 1 . 1 41 41 VAL HG11 H 1 0.63 0.02 . 1 . . . . . 41 VAL HG1 . 27277 1 390 . 1 . 1 41 41 VAL HG12 H 1 0.63 0.02 . 1 . . . . . 41 VAL HG1 . 27277 1 391 . 1 . 1 41 41 VAL HG13 H 1 0.63 0.02 . 1 . . . . . 41 VAL HG1 . 27277 1 392 . 1 . 1 41 41 VAL HG21 H 1 0.70 0.02 . 1 . . . . . 41 VAL HG2 . 27277 1 393 . 1 . 1 41 41 VAL HG22 H 1 0.70 0.02 . 1 . . . . . 41 VAL HG2 . 27277 1 394 . 1 . 1 41 41 VAL HG23 H 1 0.70 0.02 . 1 . . . . . 41 VAL HG2 . 27277 1 395 . 1 . 1 41 41 VAL C C 13 171.8 0.2 . 1 . . . . . 41 VAL C . 27277 1 396 . 1 . 1 41 41 VAL CA C 13 60.6 0.2 . 1 . . . . . 41 VAL CA . 27277 1 397 . 1 . 1 41 41 VAL CB C 13 36.5 0.2 . 1 . . . . . 41 VAL CB . 27277 1 398 . 1 . 1 41 41 VAL CG1 C 13 19.3 0.2 . 1 . . . . . 41 VAL CG1 . 27277 1 399 . 1 . 1 41 41 VAL CG2 C 13 23.2 0.2 . 1 . . . . . 41 VAL CG2 . 27277 1 400 . 1 . 1 41 41 VAL N N 15 111.1 0.2 . 1 . . . . . 41 VAL N . 27277 1 401 . 1 . 1 42 42 PHE H H 1 8.89 0.02 . 1 . . . . . 42 PHE H . 27277 1 402 . 1 . 1 42 42 PHE HA H 1 4.37 0.02 . 1 . . . . . 42 PHE HA . 27277 1 403 . 1 . 1 42 42 PHE HB2 H 1 2.91 0.02 . 2 . . . . . 42 PHE HB2 . 27277 1 404 . 1 . 1 42 42 PHE HB3 H 1 2.68 0.02 . 2 . . . . . 42 PHE HB3 . 27277 1 405 . 1 . 1 42 42 PHE HZ H 1 6.43 0.02 . 1 . . . . . 42 PHE HZ . 27277 1 406 . 1 . 1 42 42 PHE C C 13 172.5 0.2 . 1 . . . . . 42 PHE C . 27277 1 407 . 1 . 1 42 42 PHE CA C 13 60.4 0.2 . 1 . . . . . 42 PHE CA . 27277 1 408 . 1 . 1 42 42 PHE CB C 13 40.9 0.2 . 1 . . . . . 42 PHE CB . 27277 1 409 . 1 . 1 42 42 PHE N N 15 123.1 0.2 . 1 . . . . . 42 PHE N . 27277 1 410 . 1 . 1 43 43 SER H H 1 8.13 0.02 . 1 . . . . . 43 SER H . 27277 1 411 . 1 . 1 43 43 SER HA H 1 4.69 0.02 . 1 . . . . . 43 SER HA . 27277 1 412 . 1 . 1 43 43 SER HB2 H 1 3.72 0.02 . 2 . . . . . 43 SER HB2 . 27277 1 413 . 1 . 1 43 43 SER HB3 H 1 3.79 0.02 . 2 . . . . . 43 SER HB3 . 27277 1 414 . 1 . 1 43 43 SER C C 13 169.2 0.2 . 1 . . . . . 43 SER C . 27277 1 415 . 1 . 1 43 43 SER CA C 13 56.0 0.2 . 1 . . . . . 43 SER CA . 27277 1 416 . 1 . 1 43 43 SER CB C 13 64.4 0.2 . 1 . . . . . 43 SER CB . 27277 1 417 . 1 . 1 43 43 SER N N 15 122.9 0.2 . 1 . . . . . 43 SER N . 27277 1 418 . 1 . 1 44 44 ASN HA H 1 4.25 0.02 . 1 . . . . . 44 ASN HA . 27277 1 419 . 1 . 1 44 44 ASN HB2 H 1 2.76 0.02 . 2 . . . . . 44 ASN HB2 . 27277 1 420 . 1 . 1 44 44 ASN HB3 H 1 2.68 0.02 . 2 . . . . . 44 ASN HB3 . 27277 1 421 . 1 . 1 44 44 ASN CA C 13 56.4 0.2 . 1 . . . . . 44 ASN CA . 27277 1 422 . 1 . 1 44 44 ASN CB C 13 40.2 0.2 . 1 . . . . . 44 ASN CB . 27277 1 423 . 1 . 1 45 45 SER H H 1 7.99 0.02 . 1 . . . . . 45 SER H . 27277 1 424 . 1 . 1 45 45 SER HA H 1 4.09 0.02 . 1 . . . . . 45 SER HA . 27277 1 425 . 1 . 1 45 45 SER HB2 H 1 3.71 0.02 . 2 . . . . . 45 SER HB2 . 27277 1 426 . 1 . 1 45 45 SER HB3 H 1 3.67 0.02 . 2 . . . . . 45 SER HB3 . 27277 1 427 . 1 . 1 45 45 SER C C 13 175.6 0.2 . 1 . . . . . 45 SER C . 27277 1 428 . 1 . 1 45 45 SER CA C 13 62.0 0.2 . 1 . . . . . 45 SER CA . 27277 1 429 . 1 . 1 45 45 SER CB C 13 63.6 0.2 . 1 . . . . . 45 SER CB . 27277 1 430 . 1 . 1 45 45 SER N N 15 112.7 0.2 . 1 . . . . . 45 SER N . 27277 1 431 . 1 . 1 47 47 LYS H H 1 7.57 0.02 . 1 . . . . . 47 LYS H . 27277 1 432 . 1 . 1 47 47 LYS HA H 1 3.29 0.02 . 1 . . . . . 47 LYS HA . 27277 1 433 . 1 . 1 47 47 LYS HB2 H 1 1.35 0.02 . 2 . . . . . 47 LYS HB2 . 27277 1 434 . 1 . 1 47 47 LYS HB3 H 1 1.25 0.02 . 2 . . . . . 47 LYS HB3 . 27277 1 435 . 1 . 1 47 47 LYS HG2 H 1 1.62 0.02 . 2 . . . . . 47 LYS HG2 . 27277 1 436 . 1 . 1 47 47 LYS HG3 H 1 1.53 0.02 . 2 . . . . . 47 LYS HG3 . 27277 1 437 . 1 . 1 47 47 LYS HD2 H 1 2.03 0.02 . 2 . . . . . 47 LYS HD2 . 27277 1 438 . 1 . 1 47 47 LYS HD3 H 1 1.63 0.02 . 2 . . . . . 47 LYS HD3 . 27277 1 439 . 1 . 1 47 47 LYS HE2 H 1 2.95 0.02 . 2 . . . . . 47 LYS HE2 . 27277 1 440 . 1 . 1 47 47 LYS HE3 H 1 2.98 0.02 . 2 . . . . . 47 LYS HE3 . 27277 1 441 . 1 . 1 47 47 LYS CA C 13 57.7 0.2 . 1 . . . . . 47 LYS CA . 27277 1 442 . 1 . 1 47 47 LYS CB C 13 25.7 0.2 . 1 . . . . . 47 LYS CB . 27277 1 443 . 1 . 1 47 47 LYS CG C 13 30.8 0.2 . 1 . . . . . 47 LYS CG . 27277 1 444 . 1 . 1 47 47 LYS CD C 13 31.0 0.2 . 1 . . . . . 47 LYS CD . 27277 1 445 . 1 . 1 47 47 LYS CE C 13 44.1 0.2 . 1 . . . . . 47 LYS CE . 27277 1 446 . 1 . 1 47 47 LYS N N 15 121.3 0.2 . 1 . . . . . 47 LYS N . 27277 1 447 . 1 . 1 49 49 CYS H H 1 8.50 0.02 . 1 . . . . . 49 CYS H . 27277 1 448 . 1 . 1 49 49 CYS HA H 1 5.16 0.02 . 1 . . . . . 49 CYS HA . 27277 1 449 . 1 . 1 49 49 CYS HB2 H 1 2.98 0.02 . 2 . . . . . 49 CYS HB2 . 27277 1 450 . 1 . 1 49 49 CYS HB3 H 1 2.53 0.02 . 2 . . . . . 49 CYS HB3 . 27277 1 451 . 1 . 1 49 49 CYS C C 13 170.9 0.2 . 1 . . . . . 49 CYS C . 27277 1 452 . 1 . 1 49 49 CYS CA C 13 56.7 0.2 . 1 . . . . . 49 CYS CA . 27277 1 453 . 1 . 1 49 49 CYS CB C 13 43.0 0.2 . 1 . . . . . 49 CYS CB . 27277 1 454 . 1 . 1 49 49 CYS N N 15 119.9 0.2 . 1 . . . . . 49 CYS N . 27277 1 455 . 1 . 1 50 50 THR H H 1 9.62 0.02 . 1 . . . . . 50 THR H . 27277 1 456 . 1 . 1 50 50 THR HA H 1 4.55 0.02 . 1 . . . . . 50 THR HA . 27277 1 457 . 1 . 1 50 50 THR HB H 1 3.96 0.02 . 1 . . . . . 50 THR HB . 27277 1 458 . 1 . 1 50 50 THR HG21 H 1 1.00 0.02 . 1 . . . . . 50 THR HG2 . 27277 1 459 . 1 . 1 50 50 THR HG22 H 1 1.00 0.02 . 1 . . . . . 50 THR HG2 . 27277 1 460 . 1 . 1 50 50 THR HG23 H 1 1.00 0.02 . 1 . . . . . 50 THR HG2 . 27277 1 461 . 1 . 1 50 50 THR CA C 13 60.5 0.2 . 1 . . . . . 50 THR CA . 27277 1 462 . 1 . 1 50 50 THR CB C 13 72.1 0.2 . 1 . . . . . 50 THR CB . 27277 1 463 . 1 . 1 50 50 THR CG2 C 13 21.2 0.2 . 1 . . . . . 50 THR CG2 . 27277 1 464 . 1 . 1 50 50 THR N N 15 119.2 0.2 . 1 . . . . . 50 THR N . 27277 1 465 . 1 . 1 51 51 TRP H H 1 8.07 0.02 . 1 . . . . . 51 TRP H . 27277 1 466 . 1 . 1 51 51 TRP HA H 1 4.59 0.02 . 1 . . . . . 51 TRP HA . 27277 1 467 . 1 . 1 51 51 TRP HB2 H 1 3.23 0.02 . 2 . . . . . 51 TRP HB2 . 27277 1 468 . 1 . 1 51 51 TRP HB3 H 1 3.11 0.02 . 2 . . . . . 51 TRP HB3 . 27277 1 469 . 1 . 1 51 51 TRP HD1 H 1 7.56 0.02 . 1 . . . . . 51 TRP HD1 . 27277 1 470 . 1 . 1 51 51 TRP HE1 H 1 10.08 0.02 . 1 . . . . . 51 TRP HE1 . 27277 1 471 . 1 . 1 51 51 TRP HE3 H 1 7.54 0.02 . 1 . . . . . 51 TRP HE3 . 27277 1 472 . 1 . 1 51 51 TRP HZ2 H 1 7.36 0.02 . 1 . . . . . 51 TRP HZ2 . 27277 1 473 . 1 . 1 51 51 TRP HZ3 H 1 7.08 0.02 . 1 . . . . . 51 TRP HZ3 . 27277 1 474 . 1 . 1 51 51 TRP HH2 H 1 7.16 0.02 . 1 . . . . . 51 TRP HH2 . 27277 1 475 . 1 . 1 51 51 TRP C C 13 173.7 0.2 . 1 . . . . . 51 TRP C . 27277 1 476 . 1 . 1 51 51 TRP CA C 13 59.1 0.2 . 1 . . . . . 51 TRP CA . 27277 1 477 . 1 . 1 51 51 TRP CB C 13 30.8 0.2 . 1 . . . . . 51 TRP CB . 27277 1 478 . 1 . 1 51 51 TRP N N 15 123.0 0.2 . 1 . . . . . 51 TRP N . 27277 1 479 . 1 . 1 51 51 TRP NE1 N 15 129.6 0.2 . 1 . . . . . 51 TRP NE1 . 27277 1 480 . 1 . 1 52 52 ASN H H 1 8.52 0.02 . 1 . . . . . 52 ASN H . 27277 1 481 . 1 . 1 52 52 ASN HA H 1 4.39 0.02 . 1 . . . . . 52 ASN HA . 27277 1 482 . 1 . 1 52 52 ASN HB2 H 1 2.61 0.02 . 2 . . . . . 52 ASN HB2 . 27277 1 483 . 1 . 1 52 52 ASN HB3 H 1 2.46 0.02 . 2 . . . . . 52 ASN HB3 . 27277 1 484 . 1 . 1 52 52 ASN HD21 H 1 6.92 0.02 . 1 . . . . . 52 ASN HD21 . 27277 1 485 . 1 . 1 52 52 ASN HD22 H 1 6.74 0.02 . 1 . . . . . 52 ASN HD22 . 27277 1 486 . 1 . 1 52 52 ASN C C 13 172.4 0.2 . 1 . . . . . 52 ASN C . 27277 1 487 . 1 . 1 52 52 ASN CA C 13 54.4 0.2 . 1 . . . . . 52 ASN CA . 27277 1 488 . 1 . 1 52 52 ASN CB C 13 40.1 0.2 . 1 . . . . . 52 ASN CB . 27277 1 489 . 1 . 1 52 52 ASN N N 15 122.5 0.2 . 1 . . . . . 52 ASN N . 27277 1 490 . 1 . 1 52 52 ASN ND2 N 15 110.6 0.2 . 1 . . . . . 52 ASN ND2 . 27277 1 491 . 1 . 1 53 53 GLY H H 1 7.24 0.02 . 1 . . . . . 53 GLY H . 27277 1 492 . 1 . 1 53 53 GLY HA2 H 1 3.63 0.02 . 2 . . . . . 53 GLY HA2 . 27277 1 493 . 1 . 1 53 53 GLY HA3 H 1 3.39 0.02 . 2 . . . . . 53 GLY HA3 . 27277 1 494 . 1 . 1 53 53 GLY C C 13 170.9 0.2 . 1 . . . . . 53 GLY C . 27277 1 495 . 1 . 1 53 53 GLY CA C 13 46.4 0.2 . 1 . . . . . 53 GLY CA . 27277 1 496 . 1 . 1 53 53 GLY N N 15 108.2 0.2 . 1 . . . . . 53 GLY N . 27277 1 497 . 1 . 1 54 54 LEU H H 1 7.78 0.02 . 1 . . . . . 54 LEU H . 27277 1 498 . 1 . 1 54 54 LEU HA H 1 4.27 0.02 . 1 . . . . . 54 LEU HA . 27277 1 499 . 1 . 1 54 54 LEU HB2 H 1 1.58 0.02 . 2 . . . . . 54 LEU HB2 . 27277 1 500 . 1 . 1 54 54 LEU HB3 H 1 1.48 0.02 . 2 . . . . . 54 LEU HB3 . 27277 1 501 . 1 . 1 54 54 LEU HG H 1 1.86 0.02 . 1 . . . . . 54 LEU HG . 27277 1 502 . 1 . 1 54 54 LEU HD11 H 1 0.83 0.02 . 1 . . . . . 54 LEU HD1 . 27277 1 503 . 1 . 1 54 54 LEU HD12 H 1 0.83 0.02 . 1 . . . . . 54 LEU HD1 . 27277 1 504 . 1 . 1 54 54 LEU HD13 H 1 0.83 0.02 . 1 . . . . . 54 LEU HD1 . 27277 1 505 . 1 . 1 54 54 LEU HD21 H 1 0.78 0.02 . 1 . . . . . 54 LEU HD2 . 27277 1 506 . 1 . 1 54 54 LEU HD22 H 1 0.78 0.02 . 1 . . . . . 54 LEU HD2 . 27277 1 507 . 1 . 1 54 54 LEU HD23 H 1 0.78 0.02 . 1 . . . . . 54 LEU HD2 . 27277 1 508 . 1 . 1 54 54 LEU C C 13 174.3 0.2 . 1 . . . . . 54 LEU C . 27277 1 509 . 1 . 1 54 54 LEU CA C 13 56.3 0.2 . 1 . . . . . 54 LEU CA . 27277 1 510 . 1 . 1 54 54 LEU CB C 13 43.6 0.2 . 1 . . . . . 54 LEU CB . 27277 1 511 . 1 . 1 54 54 LEU CG C 13 28.6 0.2 . 1 . . . . . 54 LEU CG . 27277 1 512 . 1 . 1 54 54 LEU CD1 C 13 21.7 0.2 . 1 . . . . . 54 LEU CD1 . 27277 1 513 . 1 . 1 54 54 LEU CD2 C 13 24.6 0.2 . 1 . . . . . 54 LEU CD2 . 27277 1 514 . 1 . 1 54 54 LEU N N 15 120.7 0.2 . 1 . . . . . 54 LEU N . 27277 1 515 . 1 . 1 55 55 VAL H H 1 7.90 0.02 . 1 . . . . . 55 VAL H . 27277 1 516 . 1 . 1 55 55 VAL HA H 1 4.27 0.02 . 1 . . . . . 55 VAL HA . 27277 1 517 . 1 . 1 55 55 VAL HB H 1 1.94 0.02 . 1 . . . . . 55 VAL HB . 27277 1 518 . 1 . 1 55 55 VAL HG11 H 1 0.86 0.02 . 1 . . . . . 55 VAL HG1 . 27277 1 519 . 1 . 1 55 55 VAL HG12 H 1 0.86 0.02 . 1 . . . . . 55 VAL HG1 . 27277 1 520 . 1 . 1 55 55 VAL HG13 H 1 0.86 0.02 . 1 . . . . . 55 VAL HG1 . 27277 1 521 . 1 . 1 55 55 VAL HG21 H 1 0.83 0.02 . 1 . . . . . 55 VAL HG2 . 27277 1 522 . 1 . 1 55 55 VAL HG22 H 1 0.83 0.02 . 1 . . . . . 55 VAL HG2 . 27277 1 523 . 1 . 1 55 55 VAL HG23 H 1 0.83 0.02 . 1 . . . . . 55 VAL HG2 . 27277 1 524 . 1 . 1 55 55 VAL C C 13 171.5 0.2 . 1 . . . . . 55 VAL C . 27277 1 525 . 1 . 1 55 55 VAL CA C 13 61.1 0.2 . 1 . . . . . 55 VAL CA . 27277 1 526 . 1 . 1 55 55 VAL CB C 13 33.7 0.2 . 1 . . . . . 55 VAL CB . 27277 1 527 . 1 . 1 55 55 VAL CG1 C 13 22.3 0.2 . 1 . . . . . 55 VAL CG1 . 27277 1 528 . 1 . 1 55 55 VAL CG2 C 13 22.0 0.2 . 1 . . . . . 55 VAL CG2 . 27277 1 529 . 1 . 1 55 55 VAL N N 15 122.2 0.2 . 1 . . . . . 55 VAL N . 27277 1 530 . 1 . 1 56 56 PRO HA H 1 3.95 0.02 . 1 . . . . . 56 PRO HA . 27277 1 531 . 1 . 1 56 56 PRO HB2 H 1 2.39 0.02 . 2 . . . . . 56 PRO HB2 . 27277 1 532 . 1 . 1 56 56 PRO HB3 H 1 1.71 0.02 . 2 . . . . . 56 PRO HB3 . 27277 1 533 . 1 . 1 56 56 PRO HG2 H 1 2.23 0.02 . 2 . . . . . 56 PRO HG2 . 27277 1 534 . 1 . 1 56 56 PRO HG3 H 1 2.08 0.02 . 2 . . . . . 56 PRO HG3 . 27277 1 535 . 1 . 1 56 56 PRO HD2 H 1 4.04 0.02 . 2 . . . . . 56 PRO HD2 . 27277 1 536 . 1 . 1 56 56 PRO HD3 H 1 3.95 0.02 . 2 . . . . . 56 PRO HD3 . 27277 1 537 . 1 . 1 56 56 PRO CA C 13 64.1 0.2 . 1 . . . . . 56 PRO CA . 27277 1 538 . 1 . 1 56 56 PRO CB C 13 33.3 0.2 . 1 . . . . . 56 PRO CB . 27277 1 539 . 1 . 1 56 56 PRO CG C 13 28.9 0.2 . 1 . . . . . 56 PRO CG . 27277 1 540 . 1 . 1 56 56 PRO CD C 13 51.6 0.2 . 1 . . . . . 56 PRO CD . 27277 1 541 . 1 . 1 57 57 ARG H H 1 7.80 0.02 . 1 . . . . . 57 ARG H . 27277 1 542 . 1 . 1 57 57 ARG HA H 1 4.04 0.02 . 1 . . . . . 57 ARG HA . 27277 1 543 . 1 . 1 57 57 ARG HB2 H 1 1.57 0.02 . 2 . . . . . 57 ARG HB2 . 27277 1 544 . 1 . 1 57 57 ARG HB3 H 1 1.70 0.02 . 2 . . . . . 57 ARG HB3 . 27277 1 545 . 1 . 1 57 57 ARG HG2 H 1 1.48 0.02 . 2 . . . . . 57 ARG HG2 . 27277 1 546 . 1 . 1 57 57 ARG HG3 H 1 1.75 0.02 . 2 . . . . . 57 ARG HG3 . 27277 1 547 . 1 . 1 57 57 ARG HD2 H 1 3.09 0.02 . 2 . . . . . 57 ARG HD2 . 27277 1 548 . 1 . 1 57 57 ARG HD3 H 1 3.01 0.02 . 2 . . . . . 57 ARG HD3 . 27277 1 549 . 1 . 1 57 57 ARG C C 13 178.2 0.2 . 1 . . . . . 57 ARG C . 27277 1 550 . 1 . 1 57 57 ARG CA C 13 58.5 0.2 . 1 . . . . . 57 ARG CA . 27277 1 551 . 1 . 1 57 57 ARG CB C 13 33.0 0.2 . 1 . . . . . 57 ARG CB . 27277 1 552 . 1 . 1 57 57 ARG CG C 13 28.4 0.2 . 1 . . . . . 57 ARG CG . 27277 1 553 . 1 . 1 57 57 ARG CD C 13 44.6 0.2 . 1 . . . . . 57 ARG CD . 27277 1 554 . 1 . 1 57 57 ARG N N 15 126.5 0.2 . 1 . . . . . 57 ARG N . 27277 1 stop_ save_