data_51226 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51226 _Entry.Title ; Backbone and side-chain chemical shift assignment of mycobacterial antitoxin MazE6 from MazEF6 TA system. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-12-10 _Entry.Accession_date 2021-12-10 _Entry.Last_release_date 2021-12-10 _Entry.Original_release_date 2021-12-10 _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 _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 Khushboo Kumari . . . 0000-0003-2827-5455 51226 2 Siddhartha Sarma . P. . 0000-0001-7619-8904 51226 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Indian Institute of Science (IISc, Bangalore)' . 51226 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51226 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 291 51226 '15N chemical shifts' 80 51226 '1H chemical shifts' 331 51226 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 . . 2022-09-20 . original BMRB . 51226 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51227 'N-terminal domain (nMazE6) of mycobacterial antitoxin MazE6 from MazEF6 TA system' 51226 NCBI 14515890 'Antitoxin MazE6' 51226 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51226 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36109664 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and mutational analysis of MazE6-operator DNA complex provide insights into autoregulation of toxin-antitoxin systems ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 5 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 963 _Citation.Page_last 963 _Citation.Year 2022 _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 Khushboo Kumari . . . . 51226 1 2 Siddhartha Sarma . P. . . 51226 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51226 _Assembly.ID 1 _Assembly.Name 'MazE6 Homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'Chain A' 1 $entity_1 . . yes native no no 1 . . 51226 1 2 'Chain B' 1 $entity_1 . . yes native no no 1 . . 51226 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51226 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKTAISLPDETFDRVSRRAS ELGMSRSEFFTKAAQRYLHE LDAQLLTGQIDRALESIHGT DEAEALAVANAYRVLETMDD EW ; _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 NCBI 14515890 . 'Antitoxin MazE6' . . . . . . . . . . . . . . 51226 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'counteracts the ribonuclease activity of cognate toxin MazF6' 51226 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 . MET . 51226 1 2 . LYS . 51226 1 3 . THR . 51226 1 4 . ALA . 51226 1 5 . ILE . 51226 1 6 . SER . 51226 1 7 . LEU . 51226 1 8 . PRO . 51226 1 9 . ASP . 51226 1 10 . GLU . 51226 1 11 . THR . 51226 1 12 . PHE . 51226 1 13 . ASP . 51226 1 14 . ARG . 51226 1 15 . VAL . 51226 1 16 . SER . 51226 1 17 . ARG . 51226 1 18 . ARG . 51226 1 19 . ALA . 51226 1 20 . SER . 51226 1 21 . GLU . 51226 1 22 . LEU . 51226 1 23 . GLY . 51226 1 24 . MET . 51226 1 25 . SER . 51226 1 26 . ARG . 51226 1 27 . SER . 51226 1 28 . GLU . 51226 1 29 . PHE . 51226 1 30 . PHE . 51226 1 31 . THR . 51226 1 32 . LYS . 51226 1 33 . ALA . 51226 1 34 . ALA . 51226 1 35 . GLN . 51226 1 36 . ARG . 51226 1 37 . TYR . 51226 1 38 . LEU . 51226 1 39 . HIS . 51226 1 40 . GLU . 51226 1 41 . LEU . 51226 1 42 . ASP . 51226 1 43 . ALA . 51226 1 44 . GLN . 51226 1 45 . LEU . 51226 1 46 . LEU . 51226 1 47 . THR . 51226 1 48 . GLY . 51226 1 49 . GLN . 51226 1 50 . ILE . 51226 1 51 . ASP . 51226 1 52 . ARG . 51226 1 53 . ALA . 51226 1 54 . LEU . 51226 1 55 . GLU . 51226 1 56 . SER . 51226 1 57 . ILE . 51226 1 58 . HIS . 51226 1 59 . GLY . 51226 1 60 . THR . 51226 1 61 . ASP . 51226 1 62 . GLU . 51226 1 63 . ALA . 51226 1 64 . GLU . 51226 1 65 . ALA . 51226 1 66 . LEU . 51226 1 67 . ALA . 51226 1 68 . VAL . 51226 1 69 . ALA . 51226 1 70 . ASN . 51226 1 71 . ALA . 51226 1 72 . TYR . 51226 1 73 . ARG . 51226 1 74 . VAL . 51226 1 75 . LEU . 51226 1 76 . GLU . 51226 1 77 . THR . 51226 1 78 . MET . 51226 1 79 . ASP . 51226 1 80 . ASP . 51226 1 81 . GLU . 51226 1 82 . TRP . 51226 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 . MET 1 1 51226 1 . LYS 2 2 51226 1 . THR 3 3 51226 1 . ALA 4 4 51226 1 . ILE 5 5 51226 1 . SER 6 6 51226 1 . LEU 7 7 51226 1 . PRO 8 8 51226 1 . ASP 9 9 51226 1 . GLU 10 10 51226 1 . THR 11 11 51226 1 . PHE 12 12 51226 1 . ASP 13 13 51226 1 . ARG 14 14 51226 1 . VAL 15 15 51226 1 . SER 16 16 51226 1 . ARG 17 17 51226 1 . ARG 18 18 51226 1 . ALA 19 19 51226 1 . SER 20 20 51226 1 . GLU 21 21 51226 1 . LEU 22 22 51226 1 . GLY 23 23 51226 1 . MET 24 24 51226 1 . SER 25 25 51226 1 . ARG 26 26 51226 1 . SER 27 27 51226 1 . GLU 28 28 51226 1 . PHE 29 29 51226 1 . PHE 30 30 51226 1 . THR 31 31 51226 1 . LYS 32 32 51226 1 . ALA 33 33 51226 1 . ALA 34 34 51226 1 . GLN 35 35 51226 1 . ARG 36 36 51226 1 . TYR 37 37 51226 1 . LEU 38 38 51226 1 . HIS 39 39 51226 1 . GLU 40 40 51226 1 . LEU 41 41 51226 1 . ASP 42 42 51226 1 . ALA 43 43 51226 1 . GLN 44 44 51226 1 . LEU 45 45 51226 1 . LEU 46 46 51226 1 . THR 47 47 51226 1 . GLY 48 48 51226 1 . GLN 49 49 51226 1 . ILE 50 50 51226 1 . ASP 51 51 51226 1 . ARG 52 52 51226 1 . ALA 53 53 51226 1 . LEU 54 54 51226 1 . GLU 55 55 51226 1 . SER 56 56 51226 1 . ILE 57 57 51226 1 . HIS 58 58 51226 1 . GLY 59 59 51226 1 . THR 60 60 51226 1 . ASP 61 61 51226 1 . GLU 62 62 51226 1 . ALA 63 63 51226 1 . GLU 64 64 51226 1 . ALA 65 65 51226 1 . LEU 66 66 51226 1 . ALA 67 67 51226 1 . VAL 68 68 51226 1 . ALA 69 69 51226 1 . ASN 70 70 51226 1 . ALA 71 71 51226 1 . TYR 72 72 51226 1 . ARG 73 73 51226 1 . VAL 74 74 51226 1 . LEU 75 75 51226 1 . GLU 76 76 51226 1 . THR 77 77 51226 1 . MET 78 78 51226 1 . ASP 79 79 51226 1 . ASP 80 80 51226 1 . GLU 81 81 51226 1 . TRP 82 82 51226 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51226 _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 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis H37Rv . . . . . . . . . . mazE6 . 51226 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51226 _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' . . . Escherichia coli BL21(DE3) . . plasmid . . pETDuet-1 . . . 51226 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51226 _Sample.ID 1 _Sample.Name 'Unlabeled MazE6' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'MazE6 Homodimer' 'natural abundance' . . 1 $entity_1 . . 300 . . uM . . . . 51226 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51226 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51226 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51226 1 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 51226 1 6 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 51226 1 7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51226 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51226 _Sample.ID 2 _Sample.Name 15N-MazE6 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 3 _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 'MazE6 Homodimer' '[U-99% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 51226 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51226 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51226 2 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51226 2 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 51226 2 6 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 51226 2 7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51226 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51226 _Sample.ID 3 _Sample.Name 13C,15N-MazE6 _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 'MazE6 Homodimer' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 51226 3 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51226 3 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51226 3 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51226 3 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 51226 3 6 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 51226 3 7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51226 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 51226 _Sample.ID 4 _Sample.Name '2H,13C,15N, ILV Methyl protonated-MazE6' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'MazE6 Homodimer' '[U-13C; U-15N; U-2H; 99% 1HD-Ile,Leu; 99% 1HG-Val]' . . 1 $entity_1 . . 400 . . uM . . . . 51226 4 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51226 4 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51226 4 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51226 4 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 51226 4 6 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 51226 4 7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51226 4 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 51226 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample condition_1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 51226 1 pressure 1 . atm 51226 1 temperature 303 . K 51226 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51226 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Data acquisition' . 51226 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51226 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Data processing' . 51226 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51226 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51226 3 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 51226 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Agilent DDS2 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DDS2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '14.1 T' save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51226 _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 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51226 1 2 '3D HNCACB' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51226 1 3 '3D HN(CO)CACB' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51226 1 4 '3D HNCO' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51226 1 5 '3D HN(CA)CO' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51226 1 6 '3D C(CO)NH' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51226 1 7 '3D 15N - edited NOESY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51226 1 8 '3D H(CCO)NH' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51226 1 9 '3D 1H-15N NOESY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51226 1 10 '3D 1H-15N TOCSY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51226 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 51226 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 external indirect 0.251449530 . . . . . 51226 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 51226 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . 51226 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 51226 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name MazE6_Chemical_Shift_List _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51226 1 2 '3D HNCACB' . . . 51226 1 3 '3D HN(CO)CACB' . . . 51226 1 4 '3D HNCO' . . . 51226 1 5 '3D HN(CA)CO' . . . 51226 1 6 '3D C(CO)NH' . . . 51226 1 7 '3D 15N - edited NOESY' . . . 51226 1 8 '3D H(CCO)NH' . . . 51226 1 9 '3D 1H-15N NOESY' . . . 51226 1 10 '3D 1H-15N TOCSY' . . . 51226 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 1 $software_1 . . 51226 1 2 $software_2 . . 51226 1 3 $software_3 . . 51226 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 MET C C 13 171.154 0.000 . 1 . . . . . 1 MET C . 51226 1 2 . 1 . 1 1 1 MET CA C 13 53.729 0.000 . 1 . . . . . 1 MET CA . 51226 1 3 . 1 . 1 1 1 MET CB C 13 30.782 0.025 . 1 . . . . . 1 MET CB . 51226 1 4 . 1 . 1 2 2 LYS H H 1 8.397 0.006 . 1 . . . . . 2 LYS H . 51226 1 5 . 1 . 1 2 2 LYS HA H 1 5.131 0.000 . 1 . . . . . 2 LYS HA . 51226 1 6 . 1 . 1 2 2 LYS C C 13 175.093 0.024 . 1 . . . . . 2 LYS C . 51226 1 7 . 1 . 1 2 2 LYS CA C 13 54.849 0.042 . 1 . . . . . 2 LYS CA . 51226 1 8 . 1 . 1 2 2 LYS CB C 13 33.037 0.015 . 1 . . . . . 2 LYS CB . 51226 1 9 . 1 . 1 2 2 LYS CG C 13 24.787 0.000 . 1 . . . . . 2 LYS CG . 51226 1 10 . 1 . 1 2 2 LYS CD C 13 29.201 0.000 . 1 . . . . . 2 LYS CD . 51226 1 11 . 1 . 1 2 2 LYS CE C 13 41.733 0.000 . 1 . . . . . 2 LYS CE . 51226 1 12 . 1 . 1 2 2 LYS N N 15 126.003 0.057 . 1 . . . . . 2 LYS N . 51226 1 13 . 1 . 1 3 3 THR H H 1 8.736 0.005 . 1 . . . . . 3 THR H . 51226 1 14 . 1 . 1 3 3 THR HA H 1 4.528 0.031 . 1 . . . . . 3 THR HA . 51226 1 15 . 1 . 1 3 3 THR HB H 1 3.538 0.034 . 1 . . . . . 3 THR HB . 51226 1 16 . 1 . 1 3 3 THR HG21 H 1 0.785 0.019 . 1 . . . . . 3 THR HG21 . 51226 1 17 . 1 . 1 3 3 THR HG22 H 1 0.785 0.019 . 1 . . . . . 3 THR HG22 . 51226 1 18 . 1 . 1 3 3 THR HG23 H 1 0.785 0.019 . 1 . . . . . 3 THR HG23 . 51226 1 19 . 1 . 1 3 3 THR C C 13 170.789 0.000 . 1 . . . . . 3 THR C . 51226 1 20 . 1 . 1 3 3 THR CA C 13 59.567 0.052 . 1 . . . . . 3 THR CA . 51226 1 21 . 1 . 1 3 3 THR CB C 13 69.700 0.139 . 1 . . . . . 3 THR CB . 51226 1 22 . 1 . 1 3 3 THR CG2 C 13 18.208 0.083 . 1 . . . . . 3 THR CG2 . 51226 1 23 . 1 . 1 3 3 THR N N 15 118.725 0.082 . 1 . . . . . 3 THR N . 51226 1 24 . 1 . 1 4 4 ALA H H 1 8.161 0.005 . 1 . . . . . 4 ALA H . 51226 1 25 . 1 . 1 4 4 ALA HA H 1 5.104 0.034 . 1 . . . . . 4 ALA HA . 51226 1 26 . 1 . 1 4 4 ALA HB1 H 1 1.168 0.012 . 1 . . . . . 4 ALA HB1 . 51226 1 27 . 1 . 1 4 4 ALA HB2 H 1 1.168 0.012 . 1 . . . . . 4 ALA HB2 . 51226 1 28 . 1 . 1 4 4 ALA HB3 H 1 1.168 0.012 . 1 . . . . . 4 ALA HB3 . 51226 1 29 . 1 . 1 4 4 ALA C C 13 176.949 0.000 . 1 . . . . . 4 ALA C . 51226 1 30 . 1 . 1 4 4 ALA CA C 13 50.669 0.050 . 1 . . . . . 4 ALA CA . 51226 1 31 . 1 . 1 4 4 ALA CB C 13 20.084 0.160 . 1 . . . . . 4 ALA CB . 51226 1 32 . 1 . 1 4 4 ALA N N 15 127.562 0.121 . 1 . . . . . 4 ALA N . 51226 1 33 . 1 . 1 5 5 ILE H H 1 8.564 0.008 . 1 . . . . . 5 ILE H . 51226 1 34 . 1 . 1 5 5 ILE HA H 1 4.550 0.016 . 1 . . . . . 5 ILE HA . 51226 1 35 . 1 . 1 5 5 ILE HB H 1 1.559 0.019 . 1 . . . . . 5 ILE HB . 51226 1 36 . 1 . 1 5 5 ILE HG12 H 1 0.581 0.000 . 1 . . . . . 5 ILE HG12 . 51226 1 37 . 1 . 1 5 5 ILE HG21 H 1 0.539 0.002 . 1 . . . . . 5 ILE HG21 . 51226 1 38 . 1 . 1 5 5 ILE HG22 H 1 0.539 0.002 . 1 . . . . . 5 ILE HG22 . 51226 1 39 . 1 . 1 5 5 ILE HG23 H 1 0.539 0.002 . 1 . . . . . 5 ILE HG23 . 51226 1 40 . 1 . 1 5 5 ILE HD11 H 1 -0.165 0.026 . 1 . . . . . 5 ILE HD11 . 51226 1 41 . 1 . 1 5 5 ILE HD12 H 1 -0.165 0.026 . 1 . . . . . 5 ILE HD12 . 51226 1 42 . 1 . 1 5 5 ILE HD13 H 1 -0.165 0.026 . 1 . . . . . 5 ILE HD13 . 51226 1 43 . 1 . 1 5 5 ILE C C 13 173.893 0.000 . 1 . . . . . 5 ILE C . 51226 1 44 . 1 . 1 5 5 ILE CA C 13 58.903 0.037 . 1 . . . . . 5 ILE CA . 51226 1 45 . 1 . 1 5 5 ILE CB C 13 42.097 0.135 . 1 . . . . . 5 ILE CB . 51226 1 46 . 1 . 1 5 5 ILE CG2 C 13 18.200 0.047 . 1 . . . . . 5 ILE CG2 . 51226 1 47 . 1 . 1 5 5 ILE CD1 C 13 13.410 0.045 . 1 . . . . . 5 ILE CD1 . 51226 1 48 . 1 . 1 5 5 ILE N N 15 115.694 0.047 . 1 . . . . . 5 ILE N . 51226 1 49 . 1 . 1 6 6 SER H H 1 8.487 0.017 . 1 . . . . . 6 SER H . 51226 1 50 . 1 . 1 6 6 SER HA H 1 5.214 0.010 . 1 . . . . . 6 SER HA . 51226 1 51 . 1 . 1 6 6 SER HB2 H 1 3.541 0.021 . 2 . . . . . 6 SER HB2 . 51226 1 52 . 1 . 1 6 6 SER HB3 H 1 3.624 0.019 . 2 . . . . . 6 SER HB3 . 51226 1 53 . 1 . 1 6 6 SER C C 13 172.890 0.000 . 1 . . . . . 6 SER C . 51226 1 54 . 1 . 1 6 6 SER CA C 13 56.395 0.099 . 1 . . . . . 6 SER CA . 51226 1 55 . 1 . 1 6 6 SER CB C 13 63.918 0.162 . 1 . . . . . 6 SER CB . 51226 1 56 . 1 . 1 6 6 SER N N 15 117.174 0.102 . 1 . . . . . 6 SER N . 51226 1 57 . 1 . 1 7 7 LEU H H 1 8.635 0.014 . 1 . . . . . 7 LEU H . 51226 1 58 . 1 . 1 7 7 LEU HA H 1 4.990 0.022 . 1 . . . . . 7 LEU HA . 51226 1 59 . 1 . 1 7 7 LEU HB2 H 1 1.632 0.022 . 1 . . . . . 7 LEU HB2 . 51226 1 60 . 1 . 1 7 7 LEU HD11 H 1 0.965 0.025 . 1 . . . . . 7 LEU HD11 . 51226 1 61 . 1 . 1 7 7 LEU HD12 H 1 0.965 0.025 . 1 . . . . . 7 LEU HD12 . 51226 1 62 . 1 . 1 7 7 LEU HD13 H 1 0.965 0.025 . 1 . . . . . 7 LEU HD13 . 51226 1 63 . 1 . 1 7 7 LEU C C 13 173.284 0.000 . 1 . . . . . 7 LEU C . 51226 1 64 . 1 . 1 7 7 LEU CA C 13 52.151 0.075 . 1 . . . . . 7 LEU CA . 51226 1 65 . 1 . 1 7 7 LEU CB C 13 43.628 0.000 . 1 . . . . . 7 LEU CB . 51226 1 66 . 1 . 1 7 7 LEU N N 15 123.408 0.094 . 1 . . . . . 7 LEU N . 51226 1 67 . 1 . 1 8 8 PRO C C 13 178.405 0.000 . 1 . . . . . 8 PRO C . 51226 1 68 . 1 . 1 8 8 PRO CA C 13 62.465 0.000 . 1 . . . . . 8 PRO CA . 51226 1 69 . 1 . 1 8 8 PRO CB C 13 31.366 0.000 . 1 . . . . . 8 PRO CB . 51226 1 70 . 1 . 1 9 9 ASP H H 1 8.971 0.005 . 1 . . . . . 9 ASP H . 51226 1 71 . 1 . 1 9 9 ASP C C 13 178.259 0.000 . 1 . . . . . 9 ASP C . 51226 1 72 . 1 . 1 9 9 ASP CA C 13 58.097 0.000 . 1 . . . . . 9 ASP CA . 51226 1 73 . 1 . 1 9 9 ASP CB C 13 39.142 0.003 . 1 . . . . . 9 ASP CB . 51226 1 74 . 1 . 1 9 9 ASP N N 15 126.597 0.025 . 1 . . . . . 9 ASP N . 51226 1 75 . 1 . 1 10 10 GLU H H 1 9.300 0.005 . 1 . . . . . 10 GLU H . 51226 1 76 . 1 . 1 10 10 GLU HA H 1 4.196 0.020 . 1 . . . . . 10 GLU HA . 51226 1 77 . 1 . 1 10 10 GLU C C 13 179.187 0.000 . 1 . . . . . 10 GLU C . 51226 1 78 . 1 . 1 10 10 GLU CA C 13 59.092 0.093 . 1 . . . . . 10 GLU CA . 51226 1 79 . 1 . 1 10 10 GLU CB C 13 27.812 0.016 . 1 . . . . . 10 GLU CB . 51226 1 80 . 1 . 1 10 10 GLU CG C 13 35.864 0.000 . 1 . . . . . 10 GLU CG . 51226 1 81 . 1 . 1 10 10 GLU N N 15 117.489 0.083 . 1 . . . . . 10 GLU N . 51226 1 82 . 1 . 1 11 11 THR H H 1 7.091 0.006 . 1 . . . . . 11 THR H . 51226 1 83 . 1 . 1 11 11 THR HA H 1 4.194 0.012 . 1 . . . . . 11 THR HA . 51226 1 84 . 1 . 1 11 11 THR HB H 1 3.956 0.004 . 1 . . . . . 11 THR HB . 51226 1 85 . 1 . 1 11 11 THR HG21 H 1 1.251 0.026 . 1 . . . . . 11 THR HG21 . 51226 1 86 . 1 . 1 11 11 THR HG22 H 1 1.251 0.026 . 1 . . . . . 11 THR HG22 . 51226 1 87 . 1 . 1 11 11 THR HG23 H 1 1.251 0.026 . 1 . . . . . 11 THR HG23 . 51226 1 88 . 1 . 1 11 11 THR CA C 13 66.145 0.000 . 1 . . . . . 11 THR CA . 51226 1 89 . 1 . 1 11 11 THR CB C 13 67.718 0.000 . 1 . . . . . 11 THR CB . 51226 1 90 . 1 . 1 11 11 THR CG2 C 13 21.360 0.088 . 1 . . . . . 11 THR CG2 . 51226 1 91 . 1 . 1 11 11 THR N N 15 116.012 0.054 . 1 . . . . . 11 THR N . 51226 1 92 . 1 . 1 12 12 PHE H H 1 8.474 0.008 . 1 . . . . . 12 PHE H . 51226 1 93 . 1 . 1 12 12 PHE HA H 1 3.826 0.025 . 1 . . . . . 12 PHE HA . 51226 1 94 . 1 . 1 12 12 PHE HB2 H 1 3.334 0.001 . 2 . . . . . 12 PHE HB2 . 51226 1 95 . 1 . 1 12 12 PHE HB3 H 1 2.897 0.000 . 2 . . . . . 12 PHE HB3 . 51226 1 96 . 1 . 1 12 12 PHE C C 13 177.249 0.013 . 1 . . . . . 12 PHE C . 51226 1 97 . 1 . 1 12 12 PHE CA C 13 62.567 0.085 . 1 . . . . . 12 PHE CA . 51226 1 98 . 1 . 1 12 12 PHE CB C 13 37.902 0.004 . 1 . . . . . 12 PHE CB . 51226 1 99 . 1 . 1 12 12 PHE N N 15 121.976 0.136 . 1 . . . . . 12 PHE N . 51226 1 100 . 1 . 1 13 13 ASP H H 1 8.675 0.011 . 1 . . . . . 13 ASP H . 51226 1 101 . 1 . 1 13 13 ASP HA H 1 4.219 0.024 . 1 . . . . . 13 ASP HA . 51226 1 102 . 1 . 1 13 13 ASP HB2 H 1 2.798 0.030 . 2 . . . . . 13 ASP HB2 . 51226 1 103 . 1 . 1 13 13 ASP HB3 H 1 2.685 0.034 . 2 . . . . . 13 ASP HB3 . 51226 1 104 . 1 . 1 13 13 ASP C C 13 178.208 0.000 . 1 . . . . . 13 ASP C . 51226 1 105 . 1 . 1 13 13 ASP CA C 13 57.541 0.054 . 1 . . . . . 13 ASP CA . 51226 1 106 . 1 . 1 13 13 ASP CB C 13 40.400 0.145 . 1 . . . . . 13 ASP CB . 51226 1 107 . 1 . 1 13 13 ASP N N 15 121.002 0.097 . 1 . . . . . 13 ASP N . 51226 1 108 . 1 . 1 14 14 ARG H H 1 7.644 0.006 . 1 . . . . . 14 ARG H . 51226 1 109 . 1 . 1 14 14 ARG HA H 1 3.876 0.025 . 1 . . . . . 14 ARG HA . 51226 1 110 . 1 . 1 14 14 ARG HB2 H 1 1.817 0.009 . 1 . . . . . 14 ARG HB2 . 51226 1 111 . 1 . 1 14 14 ARG HD2 H 1 3.200 0.000 . 1 . . . . . 14 ARG HD2 . 51226 1 112 . 1 . 1 14 14 ARG C C 13 179.485 0.000 . 1 . . . . . 14 ARG C . 51226 1 113 . 1 . 1 14 14 ARG CA C 13 59.765 0.140 . 1 . . . . . 14 ARG CA . 51226 1 114 . 1 . 1 14 14 ARG CB C 13 30.420 0.037 . 1 . . . . . 14 ARG CB . 51226 1 115 . 1 . 1 14 14 ARG CG C 13 27.967 0.000 . 1 . . . . . 14 ARG CG . 51226 1 116 . 1 . 1 14 14 ARG CD C 13 43.718 0.000 . 1 . . . . . 14 ARG CD . 51226 1 117 . 1 . 1 14 14 ARG N N 15 118.466 0.063 . 1 . . . . . 14 ARG N . 51226 1 118 . 1 . 1 15 15 VAL H H 1 8.419 0.006 . 1 . . . . . 15 VAL H . 51226 1 119 . 1 . 1 15 15 VAL HB H 1 2.705 0.003 . 1 . . . . . 15 VAL HB . 51226 1 120 . 1 . 1 15 15 VAL HG11 H 1 0.689 0.021 . 2 . . . . . 15 VAL HG11 . 51226 1 121 . 1 . 1 15 15 VAL HG12 H 1 0.689 0.021 . 2 . . . . . 15 VAL HG12 . 51226 1 122 . 1 . 1 15 15 VAL HG13 H 1 0.689 0.021 . 2 . . . . . 15 VAL HG13 . 51226 1 123 . 1 . 1 15 15 VAL HG21 H 1 -0.134 0.021 . 2 . . . . . 15 VAL HG21 . 51226 1 124 . 1 . 1 15 15 VAL HG22 H 1 -0.134 0.021 . 2 . . . . . 15 VAL HG22 . 51226 1 125 . 1 . 1 15 15 VAL HG23 H 1 -0.134 0.021 . 2 . . . . . 15 VAL HG23 . 51226 1 126 . 1 . 1 15 15 VAL CA C 13 65.852 0.027 . 1 . . . . . 15 VAL CA . 51226 1 127 . 1 . 1 15 15 VAL CB C 13 30.213 0.095 . 1 . . . . . 15 VAL CB . 51226 1 128 . 1 . 1 15 15 VAL CG1 C 13 23.060 0.023 . 2 . . . . . 15 VAL CG1 . 51226 1 129 . 1 . 1 15 15 VAL CG2 C 13 19.701 0.002 . 2 . . . . . 15 VAL CG2 . 51226 1 130 . 1 . 1 15 15 VAL N N 15 118.828 0.064 . 1 . . . . . 15 VAL N . 51226 1 131 . 1 . 1 16 16 SER H H 1 8.109 0.012 . 1 . . . . . 16 SER H . 51226 1 132 . 1 . 1 16 16 SER HA H 1 4.215 0.000 . 1 . . . . . 16 SER HA . 51226 1 133 . 1 . 1 16 16 SER HB2 H 1 3.589 0.014 . 1 . . . . . 16 SER HB2 . 51226 1 134 . 1 . 1 16 16 SER CA C 13 61.732 0.050 . 1 . . . . . 16 SER CA . 51226 1 135 . 1 . 1 16 16 SER N N 15 113.850 0.348 . 1 . . . . . 16 SER N . 51226 1 136 . 1 . 1 17 17 ARG H H 1 7.711 0.008 . 1 . . . . . 17 ARG H . 51226 1 137 . 1 . 1 17 17 ARG HA H 1 3.962 0.009 . 1 . . . . . 17 ARG HA . 51226 1 138 . 1 . 1 17 17 ARG HB2 H 1 1.728 0.018 . 1 . . . . . 17 ARG HB2 . 51226 1 139 . 1 . 1 17 17 ARG C C 13 178.316 0.000 . 1 . . . . . 17 ARG C . 51226 1 140 . 1 . 1 17 17 ARG CA C 13 58.658 0.016 . 1 . . . . . 17 ARG CA . 51226 1 141 . 1 . 1 17 17 ARG CB C 13 29.398 0.000 . 1 . . . . . 17 ARG CB . 51226 1 142 . 1 . 1 17 17 ARG CG C 13 27.576 0.000 . 1 . . . . . 17 ARG CG . 51226 1 143 . 1 . 1 17 17 ARG CD C 13 43.209 0.000 . 1 . . . . . 17 ARG CD . 51226 1 144 . 1 . 1 17 17 ARG N N 15 119.935 0.114 . 1 . . . . . 17 ARG N . 51226 1 145 . 1 . 1 18 18 ARG H H 1 7.906 0.016 . 1 . . . . . 18 ARG H . 51226 1 146 . 1 . 1 18 18 ARG HA H 1 4.078 0.016 . 1 . . . . . 18 ARG HA . 51226 1 147 . 1 . 1 18 18 ARG HB2 H 1 1.488 0.007 . 1 . . . . . 18 ARG HB2 . 51226 1 148 . 1 . 1 18 18 ARG C C 13 178.073 0.000 . 1 . . . . . 18 ARG C . 51226 1 149 . 1 . 1 18 18 ARG CA C 13 56.358 0.000 . 1 . . . . . 18 ARG CA . 51226 1 150 . 1 . 1 18 18 ARG CB C 13 27.721 0.162 . 1 . . . . . 18 ARG CB . 51226 1 151 . 1 . 1 18 18 ARG CG C 13 28.767 0.000 . 1 . . . . . 18 ARG CG . 51226 1 152 . 1 . 1 18 18 ARG CD C 13 41.201 0.000 . 1 . . . . . 18 ARG CD . 51226 1 153 . 1 . 1 18 18 ARG N N 15 119.073 0.066 . 1 . . . . . 18 ARG N . 51226 1 154 . 1 . 1 19 19 ALA H H 1 8.754 0.009 . 1 . . . . . 19 ALA H . 51226 1 155 . 1 . 1 19 19 ALA HA H 1 3.819 0.028 . 1 . . . . . 19 ALA HA . 51226 1 156 . 1 . 1 19 19 ALA HB1 H 1 1.121 0.024 . 1 . . . . . 19 ALA HB1 . 51226 1 157 . 1 . 1 19 19 ALA HB2 H 1 1.121 0.024 . 1 . . . . . 19 ALA HB2 . 51226 1 158 . 1 . 1 19 19 ALA HB3 H 1 1.121 0.024 . 1 . . . . . 19 ALA HB3 . 51226 1 159 . 1 . 1 19 19 ALA C C 13 179.253 0.000 . 1 . . . . . 19 ALA C . 51226 1 160 . 1 . 1 19 19 ALA CA C 13 55.669 0.176 . 1 . . . . . 19 ALA CA . 51226 1 161 . 1 . 1 19 19 ALA CB C 13 15.928 0.215 . 1 . . . . . 19 ALA CB . 51226 1 162 . 1 . 1 19 19 ALA N N 15 119.486 0.138 . 1 . . . . . 19 ALA N . 51226 1 163 . 1 . 1 20 20 SER H H 1 7.270 0.013 . 1 . . . . . 20 SER H . 51226 1 164 . 1 . 1 20 20 SER HA H 1 4.248 0.004 . 1 . . . . . 20 SER HA . 51226 1 165 . 1 . 1 20 20 SER HB2 H 1 3.990 0.003 . 1 . . . . . 20 SER HB2 . 51226 1 166 . 1 . 1 20 20 SER CA C 13 61.025 0.000 . 1 . . . . . 20 SER CA . 51226 1 167 . 1 . 1 20 20 SER CB C 13 61.964 0.000 . 1 . . . . . 20 SER CB . 51226 1 168 . 1 . 1 20 20 SER N N 15 110.433 0.112 . 1 . . . . . 20 SER N . 51226 1 169 . 1 . 1 21 21 GLU H H 1 7.966 0.009 . 1 . . . . . 21 GLU H . 51226 1 170 . 1 . 1 21 21 GLU HA H 1 4.015 0.005 . 1 . . . . . 21 GLU HA . 51226 1 171 . 1 . 1 21 21 GLU HB2 H 1 2.025 0.001 . 1 . . . . . 21 GLU HB2 . 51226 1 172 . 1 . 1 21 21 GLU HG2 H 1 2.277 0.005 . 1 . . . . . 21 GLU HG2 . 51226 1 173 . 1 . 1 21 21 GLU C C 13 178.516 0.006 . 1 . . . . . 21 GLU C . 51226 1 174 . 1 . 1 21 21 GLU CA C 13 58.603 0.000 . 1 . . . . . 21 GLU CA . 51226 1 175 . 1 . 1 21 21 GLU CB C 13 28.972 0.000 . 1 . . . . . 21 GLU CB . 51226 1 176 . 1 . 1 21 21 GLU CG C 13 36.169 0.000 . 1 . . . . . 21 GLU CG . 51226 1 177 . 1 . 1 21 21 GLU N N 15 122.365 0.101 . 1 . . . . . 21 GLU N . 51226 1 178 . 1 . 1 22 22 LEU H H 1 7.821 0.014 . 1 . . . . . 22 LEU H . 51226 1 179 . 1 . 1 22 22 LEU HA H 1 4.356 0.006 . 1 . . . . . 22 LEU HA . 51226 1 180 . 1 . 1 22 22 LEU HB2 H 1 1.844 0.004 . 1 . . . . . 22 LEU HB2 . 51226 1 181 . 1 . 1 22 22 LEU HD11 H 1 0.860 0.018 . 2 . . . . . 22 LEU HD11 . 51226 1 182 . 1 . 1 22 22 LEU HD12 H 1 0.860 0.018 . 2 . . . . . 22 LEU HD12 . 51226 1 183 . 1 . 1 22 22 LEU HD13 H 1 0.860 0.018 . 2 . . . . . 22 LEU HD13 . 51226 1 184 . 1 . 1 22 22 LEU HD21 H 1 0.894 0.000 . 2 . . . . . 22 LEU HD21 . 51226 1 185 . 1 . 1 22 22 LEU HD22 H 1 0.894 0.000 . 2 . . . . . 22 LEU HD22 . 51226 1 186 . 1 . 1 22 22 LEU HD23 H 1 0.894 0.000 . 2 . . . . . 22 LEU HD23 . 51226 1 187 . 1 . 1 22 22 LEU C C 13 177.256 0.000 . 1 . . . . . 22 LEU C . 51226 1 188 . 1 . 1 22 22 LEU CA C 13 54.306 0.003 . 1 . . . . . 22 LEU CA . 51226 1 189 . 1 . 1 22 22 LEU CB C 13 41.881 0.007 . 1 . . . . . 22 LEU CB . 51226 1 190 . 1 . 1 22 22 LEU CD1 C 13 22.052 0.044 . 1 . . . . . 22 LEU CD1 . 51226 1 191 . 1 . 1 22 22 LEU CD2 C 13 22.052 0.044 . 1 . . . . . 22 LEU CD2 . 51226 1 192 . 1 . 1 22 22 LEU N N 15 116.708 0.044 . 1 . . . . . 22 LEU N . 51226 1 193 . 1 . 1 23 23 GLY H H 1 7.896 0.007 . 1 . . . . . 23 GLY H . 51226 1 194 . 1 . 1 23 23 GLY HA2 H 1 3.970 0.024 . 2 . . . . . 23 GLY HA2 . 51226 1 195 . 1 . 1 23 23 GLY HA3 H 1 3.857 0.034 . 2 . . . . . 23 GLY HA3 . 51226 1 196 . 1 . 1 23 23 GLY C C 13 174.267 0.005 . 1 . . . . . 23 GLY C . 51226 1 197 . 1 . 1 23 23 GLY CA C 13 46.217 0.082 . 1 . . . . . 23 GLY CA . 51226 1 198 . 1 . 1 23 23 GLY N N 15 108.999 0.031 . 1 . . . . . 23 GLY N . 51226 1 199 . 1 . 1 24 24 MET H H 1 8.390 0.004 . 1 . . . . . 24 MET H . 51226 1 200 . 1 . 1 24 24 MET HA H 1 4.845 0.019 . 1 . . . . . 24 MET HA . 51226 1 201 . 1 . 1 24 24 MET HB2 H 1 1.958 0.016 . 1 . . . . . 24 MET HB2 . 51226 1 202 . 1 . 1 24 24 MET HG2 H 1 2.567 0.006 . 1 . . . . . 24 MET HG2 . 51226 1 203 . 1 . 1 24 24 MET C C 13 175.369 0.005 . 1 . . . . . 24 MET C . 51226 1 204 . 1 . 1 24 24 MET CA C 13 53.800 0.037 . 1 . . . . . 24 MET CA . 51226 1 205 . 1 . 1 24 24 MET CB C 13 36.582 0.000 . 1 . . . . . 24 MET CB . 51226 1 206 . 1 . 1 24 24 MET CG C 13 31.464 0.000 . 1 . . . . . 24 MET CG . 51226 1 207 . 1 . 1 24 24 MET N N 15 118.156 0.072 . 1 . . . . . 24 MET N . 51226 1 208 . 1 . 1 25 25 SER H H 1 8.897 0.022 . 1 . . . . . 25 SER H . 51226 1 209 . 1 . 1 25 25 SER HA H 1 4.562 0.010 . 1 . . . . . 25 SER HA . 51226 1 210 . 1 . 1 25 25 SER C C 13 175.839 0.000 . 1 . . . . . 25 SER C . 51226 1 211 . 1 . 1 25 25 SER CA C 13 56.718 0.061 . 1 . . . . . 25 SER CA . 51226 1 212 . 1 . 1 25 25 SER CB C 13 64.477 0.037 . 1 . . . . . 25 SER CB . 51226 1 213 . 1 . 1 25 25 SER N N 15 117.155 0.127 . 1 . . . . . 25 SER N . 51226 1 214 . 1 . 1 26 26 ARG H H 1 9.525 0.010 . 1 . . . . . 26 ARG H . 51226 1 215 . 1 . 1 26 26 ARG CA C 13 60.604 0.000 . 1 . . . . . 26 ARG CA . 51226 1 216 . 1 . 1 26 26 ARG CB C 13 29.312 0.000 . 1 . . . . . 26 ARG CB . 51226 1 217 . 1 . 1 26 26 ARG N N 15 121.948 0.009 . 1 . . . . . 26 ARG N . 51226 1 218 . 1 . 1 27 27 SER C C 13 177.025 0.000 . 1 . . . . . 27 SER C . 51226 1 219 . 1 . 1 27 27 SER CA C 13 61.883 0.000 . 1 . . . . . 27 SER CA . 51226 1 220 . 1 . 1 27 27 SER CB C 13 63.920 0.000 . 1 . . . . . 27 SER CB . 51226 1 221 . 1 . 1 28 28 GLU H H 1 8.327 0.012 . 1 . . . . . 28 GLU H . 51226 1 222 . 1 . 1 28 28 GLU HA H 1 4.036 0.018 . 1 . . . . . 28 GLU HA . 51226 1 223 . 1 . 1 28 28 GLU HB2 H 1 2.129 0.014 . 1 . . . . . 28 GLU HB2 . 51226 1 224 . 1 . 1 28 28 GLU HG2 H 1 2.330 0.009 . 1 . . . . . 28 GLU HG2 . 51226 1 225 . 1 . 1 28 28 GLU CA C 13 59.416 0.088 . 1 . . . . . 28 GLU CA . 51226 1 226 . 1 . 1 28 28 GLU CB C 13 28.949 0.000 . 1 . . . . . 28 GLU CB . 51226 1 227 . 1 . 1 28 28 GLU CG C 13 36.650 0.000 . 1 . . . . . 28 GLU CG . 51226 1 228 . 1 . 1 28 28 GLU N N 15 125.779 0.091 . 1 . . . . . 28 GLU N . 51226 1 229 . 1 . 1 29 29 PHE H H 1 8.458 0.014 . 1 . . . . . 29 PHE H . 51226 1 230 . 1 . 1 29 29 PHE HA H 1 4.025 0.026 . 1 . . . . . 29 PHE HA . 51226 1 231 . 1 . 1 29 29 PHE C C 13 177.479 0.000 . 1 . . . . . 29 PHE C . 51226 1 232 . 1 . 1 29 29 PHE CA C 13 62.152 0.071 . 1 . . . . . 29 PHE CA . 51226 1 233 . 1 . 1 29 29 PHE CB C 13 38.325 0.000 . 1 . . . . . 29 PHE CB . 51226 1 234 . 1 . 1 29 29 PHE N N 15 120.722 0.083 . 1 . . . . . 29 PHE N . 51226 1 235 . 1 . 1 30 30 PHE H H 1 8.960 0.015 . 1 . . . . . 30 PHE H . 51226 1 236 . 1 . 1 30 30 PHE HA H 1 4.243 0.009 . 1 . . . . . 30 PHE HA . 51226 1 237 . 1 . 1 30 30 PHE HB2 H 1 3.089 0.005 . 1 . . . . . 30 PHE HB2 . 51226 1 238 . 1 . 1 30 30 PHE C C 13 178.383 0.000 . 1 . . . . . 30 PHE C . 51226 1 239 . 1 . 1 30 30 PHE CA C 13 63.474 0.000 . 1 . . . . . 30 PHE CA . 51226 1 240 . 1 . 1 30 30 PHE CB C 13 38.818 0.000 . 1 . . . . . 30 PHE CB . 51226 1 241 . 1 . 1 30 30 PHE N N 15 115.816 0.084 . 1 . . . . . 30 PHE N . 51226 1 242 . 1 . 1 31 31 THR H H 1 8.540 0.006 . 1 . . . . . 31 THR H . 51226 1 243 . 1 . 1 31 31 THR HA H 1 3.787 0.028 . 1 . . . . . 31 THR HA . 51226 1 244 . 1 . 1 31 31 THR HG21 H 1 1.209 0.013 . 1 . . . . . 31 THR HG21 . 51226 1 245 . 1 . 1 31 31 THR HG22 H 1 1.209 0.013 . 1 . . . . . 31 THR HG22 . 51226 1 246 . 1 . 1 31 31 THR HG23 H 1 1.209 0.013 . 1 . . . . . 31 THR HG23 . 51226 1 247 . 1 . 1 31 31 THR CA C 13 63.413 0.024 . 1 . . . . . 31 THR CA . 51226 1 248 . 1 . 1 31 31 THR CB C 13 67.608 0.000 . 1 . . . . . 31 THR CB . 51226 1 249 . 1 . 1 31 31 THR N N 15 118.131 0.154 . 1 . . . . . 31 THR N . 51226 1 250 . 1 . 1 32 32 LYS CA C 13 58.972 0.000 . 1 . . . . . 32 LYS CA . 51226 1 251 . 1 . 1 32 32 LYS CB C 13 31.152 0.000 . 1 . . . . . 32 LYS CB . 51226 1 252 . 1 . 1 32 32 LYS CG C 13 25.648 0.000 . 1 . . . . . 32 LYS CG . 51226 1 253 . 1 . 1 32 32 LYS CD C 13 28.937 0.000 . 1 . . . . . 32 LYS CD . 51226 1 254 . 1 . 1 32 32 LYS CE C 13 42.150 0.000 . 1 . . . . . 32 LYS CE . 51226 1 255 . 1 . 1 33 33 ALA H H 1 8.597 0.008 . 1 . . . . . 33 ALA H . 51226 1 256 . 1 . 1 33 33 ALA HA H 1 3.210 0.026 . 1 . . . . . 33 ALA HA . 51226 1 257 . 1 . 1 33 33 ALA HB1 H 1 1.146 0.045 . 1 . . . . . 33 ALA HB1 . 51226 1 258 . 1 . 1 33 33 ALA HB2 H 1 1.146 0.045 . 1 . . . . . 33 ALA HB2 . 51226 1 259 . 1 . 1 33 33 ALA HB3 H 1 1.146 0.045 . 1 . . . . . 33 ALA HB3 . 51226 1 260 . 1 . 1 33 33 ALA C C 13 180.978 0.000 . 1 . . . . . 33 ALA C . 51226 1 261 . 1 . 1 33 33 ALA CA C 13 54.171 0.113 . 1 . . . . . 33 ALA CA . 51226 1 262 . 1 . 1 33 33 ALA CB C 13 16.174 0.098 . 1 . . . . . 33 ALA CB . 51226 1 263 . 1 . 1 33 33 ALA N N 15 119.802 0.135 . 1 . . . . . 33 ALA N . 51226 1 264 . 1 . 1 34 34 ALA H H 1 8.720 0.006 . 1 . . . . . 34 ALA H . 51226 1 265 . 1 . 1 34 34 ALA HA H 1 4.004 0.003 . 1 . . . . . 34 ALA HA . 51226 1 266 . 1 . 1 34 34 ALA HB1 H 1 1.638 0.004 . 1 . . . . . 34 ALA HB1 . 51226 1 267 . 1 . 1 34 34 ALA HB2 H 1 1.638 0.004 . 1 . . . . . 34 ALA HB2 . 51226 1 268 . 1 . 1 34 34 ALA HB3 H 1 1.638 0.004 . 1 . . . . . 34 ALA HB3 . 51226 1 269 . 1 . 1 34 34 ALA C C 13 178.632 0.000 . 1 . . . . . 34 ALA C . 51226 1 270 . 1 . 1 34 34 ALA CA C 13 55.291 0.000 . 1 . . . . . 34 ALA CA . 51226 1 271 . 1 . 1 34 34 ALA CB C 13 17.451 0.000 . 1 . . . . . 34 ALA CB . 51226 1 272 . 1 . 1 34 34 ALA N N 15 121.194 0.018 . 1 . . . . . 34 ALA N . 51226 1 273 . 1 . 1 35 35 GLN H H 1 8.388 0.006 . 1 . . . . . 35 GLN H . 51226 1 274 . 1 . 1 35 35 GLN HA H 1 3.861 0.026 . 1 . . . . . 35 GLN HA . 51226 1 275 . 1 . 1 35 35 GLN HE21 H 1 7.135 0.000 . 1 . . . . . 35 GLN HE21 . 51226 1 276 . 1 . 1 35 35 GLN HE22 H 1 6.901 0.000 . 1 . . . . . 35 GLN HE22 . 51226 1 277 . 1 . 1 35 35 GLN C C 13 179.267 0.000 . 1 . . . . . 35 GLN C . 51226 1 278 . 1 . 1 35 35 GLN CA C 13 59.159 0.069 . 1 . . . . . 35 GLN CA . 51226 1 279 . 1 . 1 35 35 GLN CB C 13 27.009 0.000 . 1 . . . . . 35 GLN CB . 51226 1 280 . 1 . 1 35 35 GLN CG C 13 34.449 0.000 . 1 . . . . . 35 GLN CG . 51226 1 281 . 1 . 1 35 35 GLN N N 15 116.53 0.000 . 1 . . . . . 35 GLN N . 51226 1 282 . 1 . 1 35 35 GLN NE2 N 15 109.820 0.003 . 1 . . . . . 35 GLN NE2 . 51226 1 283 . 1 . 1 36 36 ARG H H 1 8.223 0.013 . 1 . . . . . 36 ARG H . 51226 1 284 . 1 . 1 36 36 ARG HA H 1 4.081 0.010 . 1 . . . . . 36 ARG HA . 51226 1 285 . 1 . 1 36 36 ARG CA C 13 58.391 0.000 . 1 . . . . . 36 ARG CA . 51226 1 286 . 1 . 1 36 36 ARG CB C 13 29.131 0.000 . 1 . . . . . 36 ARG CB . 51226 1 287 . 1 . 1 36 36 ARG N N 15 119.016 0.055 . 1 . . . . . 36 ARG N . 51226 1 288 . 1 . 1 37 37 TYR CA C 13 58.269 0.000 . 1 . . . . . 37 TYR CA . 51226 1 289 . 1 . 1 37 37 TYR CB C 13 37.387 0.000 . 1 . . . . . 37 TYR CB . 51226 1 290 . 1 . 1 38 38 LEU H H 1 8.586 0.005 . 1 . . . . . 38 LEU H . 51226 1 291 . 1 . 1 38 38 LEU HA H 1 3.828 0.032 . 1 . . . . . 38 LEU HA . 51226 1 292 . 1 . 1 38 38 LEU HD11 H 1 0.723 0.022 . 2 . . . . . 38 LEU HD11 . 51226 1 293 . 1 . 1 38 38 LEU HD12 H 1 0.723 0.022 . 2 . . . . . 38 LEU HD12 . 51226 1 294 . 1 . 1 38 38 LEU HD13 H 1 0.723 0.022 . 2 . . . . . 38 LEU HD13 . 51226 1 295 . 1 . 1 38 38 LEU HD21 H 1 0.764 0.009 . 2 . . . . . 38 LEU HD21 . 51226 1 296 . 1 . 1 38 38 LEU HD22 H 1 0.764 0.009 . 2 . . . . . 38 LEU HD22 . 51226 1 297 . 1 . 1 38 38 LEU HD23 H 1 0.764 0.009 . 2 . . . . . 38 LEU HD23 . 51226 1 298 . 1 . 1 38 38 LEU C C 13 178.567 0.000 . 1 . . . . . 38 LEU C . 51226 1 299 . 1 . 1 38 38 LEU CA C 13 58.049 0.074 . 1 . . . . . 38 LEU CA . 51226 1 300 . 1 . 1 38 38 LEU CB C 13 40.675 0.000 . 1 . . . . . 38 LEU CB . 51226 1 301 . 1 . 1 38 38 LEU CG C 13 26.965 0.000 . 1 . . . . . 38 LEU CG . 51226 1 302 . 1 . 1 38 38 LEU CD1 C 13 25.768 0.000 . 1 . . . . . 38 LEU CD1 . 51226 1 303 . 1 . 1 38 38 LEU CD2 C 13 25.731 0.000 . 1 . . . . . 38 LEU CD2 . 51226 1 304 . 1 . 1 38 38 LEU N N 15 117.224 0.115 . 1 . . . . . 38 LEU N . 51226 1 305 . 1 . 1 39 39 HIS H H 1 7.665 0.007 . 1 . . . . . 39 HIS H . 51226 1 306 . 1 . 1 39 39 HIS HA H 1 4.337 0.005 . 1 . . . . . 39 HIS HA . 51226 1 307 . 1 . 1 39 39 HIS HB2 H 1 3.285 0.008 . 1 . . . . . 39 HIS HB2 . 51226 1 308 . 1 . 1 39 39 HIS C C 13 177.733 0.000 . 1 . . . . . 39 HIS C . 51226 1 309 . 1 . 1 39 39 HIS CA C 13 59.131 0.000 . 1 . . . . . 39 HIS CA . 51226 1 310 . 1 . 1 39 39 HIS CB C 13 28.997 0.000 . 1 . . . . . 39 HIS CB . 51226 1 311 . 1 . 1 39 39 HIS N N 15 116.383 0.185 . 1 . . . . . 39 HIS N . 51226 1 312 . 1 . 1 40 40 GLU CA C 13 58.886 0.000 . 1 . . . . . 40 GLU CA . 51226 1 313 . 1 . 1 40 40 GLU CB C 13 28.779 0.000 . 1 . . . . . 40 GLU CB . 51226 1 314 . 1 . 1 40 40 GLU CG C 13 36.315 0.000 . 1 . . . . . 40 GLU CG . 51226 1 315 . 1 . 1 41 41 LEU H H 1 8.346 0.007 . 1 . . . . . 41 LEU H . 51226 1 316 . 1 . 1 41 41 LEU HA H 1 3.903 0.018 . 1 . . . . . 41 LEU HA . 51226 1 317 . 1 . 1 41 41 LEU HB2 H 1 1.676 0.008 . 1 . . . . . 41 LEU HB2 . 51226 1 318 . 1 . 1 41 41 LEU HG H 1 1.210 0.002 . 1 . . . . . 41 LEU HG . 51226 1 319 . 1 . 1 41 41 LEU HD11 H 1 0.221 0.021 . 2 . . . . . 41 LEU HD11 . 51226 1 320 . 1 . 1 41 41 LEU HD12 H 1 0.221 0.021 . 2 . . . . . 41 LEU HD12 . 51226 1 321 . 1 . 1 41 41 LEU HD13 H 1 0.221 0.021 . 2 . . . . . 41 LEU HD13 . 51226 1 322 . 1 . 1 41 41 LEU HD21 H 1 0.581 0.015 . 2 . . . . . 41 LEU HD21 . 51226 1 323 . 1 . 1 41 41 LEU HD22 H 1 0.581 0.015 . 2 . . . . . 41 LEU HD22 . 51226 1 324 . 1 . 1 41 41 LEU HD23 H 1 0.581 0.015 . 2 . . . . . 41 LEU HD23 . 51226 1 325 . 1 . 1 41 41 LEU CA C 13 56.965 0.115 . 1 . . . . . 41 LEU CA . 51226 1 326 . 1 . 1 41 41 LEU CB C 13 41.158 0.011 . 1 . . . . . 41 LEU CB . 51226 1 327 . 1 . 1 41 41 LEU CD1 C 13 25.820 0.025 . 2 . . . . . 41 LEU CD1 . 51226 1 328 . 1 . 1 41 41 LEU CD2 C 13 21.696 0.043 . 2 . . . . . 41 LEU CD2 . 51226 1 329 . 1 . 1 41 41 LEU N N 15 119.561 0.062 . 1 . . . . . 41 LEU N . 51226 1 330 . 1 . 1 42 42 ASP H H 1 8.151 0.013 . 1 . . . . . 42 ASP H . 51226 1 331 . 1 . 1 42 42 ASP HA H 1 4.521 0.000 . 1 . . . . . 42 ASP HA . 51226 1 332 . 1 . 1 42 42 ASP HB2 H 1 2.551 0.021 . 2 . . . . . 42 ASP HB2 . 51226 1 333 . 1 . 1 42 42 ASP HB3 H 1 2.752 0.000 . 2 . . . . . 42 ASP HB3 . 51226 1 334 . 1 . 1 42 42 ASP CA C 13 56.260 0.001 . 1 . . . . . 42 ASP CA . 51226 1 335 . 1 . 1 42 42 ASP CB C 13 39.524 0.009 . 1 . . . . . 42 ASP CB . 51226 1 336 . 1 . 1 42 42 ASP N N 15 119.806 0.117 . 1 . . . . . 42 ASP N . 51226 1 337 . 1 . 1 43 43 ALA H H 1 7.686 0.008 . 1 . . . . . 43 ALA H . 51226 1 338 . 1 . 1 43 43 ALA HA H 1 4.081 0.027 . 1 . . . . . 43 ALA HA . 51226 1 339 . 1 . 1 43 43 ALA HB1 H 1 1.376 0.006 . 1 . . . . . 43 ALA HB1 . 51226 1 340 . 1 . 1 43 43 ALA HB2 H 1 1.376 0.006 . 1 . . . . . 43 ALA HB2 . 51226 1 341 . 1 . 1 43 43 ALA HB3 H 1 1.376 0.006 . 1 . . . . . 43 ALA HB3 . 51226 1 342 . 1 . 1 43 43 ALA C C 13 179.363 0.000 . 1 . . . . . 43 ALA C . 51226 1 343 . 1 . 1 43 43 ALA CA C 13 53.557 0.049 . 1 . . . . . 43 ALA CA . 51226 1 344 . 1 . 1 43 43 ALA CB C 13 17.531 0.000 . 1 . . . . . 43 ALA CB . 51226 1 345 . 1 . 1 43 43 ALA N N 15 121.787 0.038 . 1 . . . . . 43 ALA N . 51226 1 346 . 1 . 1 44 44 GLN H H 1 7.818 0.005 . 1 . . . . . 44 GLN H . 51226 1 347 . 1 . 1 44 44 GLN HA H 1 4.144 0.000 . 1 . . . . . 44 GLN HA . 51226 1 348 . 1 . 1 44 44 GLN HB2 H 1 2.083 0.004 . 1 . . . . . 44 GLN HB2 . 51226 1 349 . 1 . 1 44 44 GLN HE21 H 1 6.715 0.002 . 1 . . . . . 44 GLN HE21 . 51226 1 350 . 1 . 1 44 44 GLN HE22 H 1 7.485 0.000 . 1 . . . . . 44 GLN HE22 . 51226 1 351 . 1 . 1 44 44 GLN C C 13 177.351 0.000 . 1 . . . . . 44 GLN C . 51226 1 352 . 1 . 1 44 44 GLN CA C 13 56.773 0.000 . 1 . . . . . 44 GLN CA . 51226 1 353 . 1 . 1 44 44 GLN CB C 13 28.082 0.025 . 1 . . . . . 44 GLN CB . 51226 1 354 . 1 . 1 44 44 GLN N N 15 116.956 0.022 . 1 . . . . . 44 GLN N . 51226 1 355 . 1 . 1 44 44 GLN NE2 N 15 110.655 0.039 . 1 . . . . . 44 GLN NE2 . 51226 1 356 . 1 . 1 45 45 LEU H H 1 7.920 0.007 . 1 . . . . . 45 LEU H . 51226 1 357 . 1 . 1 45 45 LEU HD11 H 1 0.844 0.000 . 1 . . . . . 45 LEU HD11 . 51226 1 358 . 1 . 1 45 45 LEU HD12 H 1 0.844 0.000 . 1 . . . . . 45 LEU HD12 . 51226 1 359 . 1 . 1 45 45 LEU HD13 H 1 0.844 0.000 . 1 . . . . . 45 LEU HD13 . 51226 1 360 . 1 . 1 45 45 LEU C C 13 178.283 0.000 . 1 . . . . . 45 LEU C . 51226 1 361 . 1 . 1 45 45 LEU CA C 13 55.778 0.000 . 1 . . . . . 45 LEU CA . 51226 1 362 . 1 . 1 45 45 LEU CB C 13 41.028 0.000 . 1 . . . . . 45 LEU CB . 51226 1 363 . 1 . 1 45 45 LEU CG C 13 27.053 0.000 . 1 . . . . . 45 LEU CG . 51226 1 364 . 1 . 1 45 45 LEU CD1 C 13 23.161 0.000 . 2 . . . . . 45 LEU CD1 . 51226 1 365 . 1 . 1 45 45 LEU CD2 C 13 24.773 0.000 . 2 . . . . . 45 LEU CD2 . 51226 1 366 . 1 . 1 45 45 LEU N N 15 120.063 0.059 . 1 . . . . . 45 LEU N . 51226 1 367 . 1 . 1 46 46 LEU H H 1 7.864 0.003 . 1 . . . . . 46 LEU H . 51226 1 368 . 1 . 1 46 46 LEU HA H 1 4.305 0.007 . 1 . . . . . 46 LEU HA . 51226 1 369 . 1 . 1 46 46 LEU HB2 H 1 1.744 0.004 . 2 . . . . . 46 LEU HB2 . 51226 1 370 . 1 . 1 46 46 LEU HB3 H 1 1.611 0.000 . 2 . . . . . 46 LEU HB3 . 51226 1 371 . 1 . 1 46 46 LEU HD11 H 1 0.860 0.003 . 1 . . . . . 46 LEU HD11 . 51226 1 372 . 1 . 1 46 46 LEU HD12 H 1 0.860 0.003 . 1 . . . . . 46 LEU HD12 . 51226 1 373 . 1 . 1 46 46 LEU HD13 H 1 0.860 0.003 . 1 . . . . . 46 LEU HD13 . 51226 1 374 . 1 . 1 46 46 LEU C C 13 178.161 0.000 . 1 . . . . . 46 LEU C . 51226 1 375 . 1 . 1 46 46 LEU CA C 13 55.613 0.000 . 1 . . . . . 46 LEU CA . 51226 1 376 . 1 . 1 46 46 LEU CB C 13 41.089 0.000 . 1 . . . . . 46 LEU CB . 51226 1 377 . 1 . 1 46 46 LEU CG C 13 26.882 0.000 . 1 . . . . . 46 LEU CG . 51226 1 378 . 1 . 1 46 46 LEU CD1 C 13 23.113 0.000 . 2 . . . . . 46 LEU CD1 . 51226 1 379 . 1 . 1 46 46 LEU CD2 C 13 24.676 0.000 . 2 . . . . . 46 LEU CD2 . 51226 1 380 . 1 . 1 46 46 LEU N N 15 120.233 0.087 . 1 . . . . . 46 LEU N . 51226 1 381 . 1 . 1 47 47 THR H H 1 7.849 0.016 . 1 . . . . . 47 THR H . 51226 1 382 . 1 . 1 47 47 THR HA H 1 4.278 0.023 . 1 . . . . . 47 THR HA . 51226 1 383 . 1 . 1 47 47 THR HG21 H 1 1.220 0.002 . 1 . . . . . 47 THR HG21 . 51226 1 384 . 1 . 1 47 47 THR HG22 H 1 1.220 0.002 . 1 . . . . . 47 THR HG22 . 51226 1 385 . 1 . 1 47 47 THR HG23 H 1 1.220 0.002 . 1 . . . . . 47 THR HG23 . 51226 1 386 . 1 . 1 47 47 THR C C 13 175.518 0.000 . 1 . . . . . 47 THR C . 51226 1 387 . 1 . 1 47 47 THR CA C 13 61.986 0.008 . 1 . . . . . 47 THR CA . 51226 1 388 . 1 . 1 47 47 THR CB C 13 69.280 0.000 . 1 . . . . . 47 THR CB . 51226 1 389 . 1 . 1 47 47 THR CG2 C 13 21.410 0.000 . 1 . . . . . 47 THR CG2 . 51226 1 390 . 1 . 1 47 47 THR N N 15 111.443 0.141 . 1 . . . . . 47 THR N . 51226 1 391 . 1 . 1 48 48 GLY H H 1 8.187 0.012 . 1 . . . . . 48 GLY H . 51226 1 392 . 1 . 1 48 48 GLY HA2 H 1 3.952 0.024 . 1 . . . . . 48 GLY HA2 . 51226 1 393 . 1 . 1 48 48 GLY C C 13 174.125 0.000 . 1 . . . . . 48 GLY C . 51226 1 394 . 1 . 1 48 48 GLY CA C 13 45.147 0.029 . 1 . . . . . 48 GLY CA . 51226 1 395 . 1 . 1 48 48 GLY N N 15 110.250 0.077 . 1 . . . . . 48 GLY N . 51226 1 396 . 1 . 1 49 49 GLN H H 1 8.110 0.011 . 1 . . . . . 49 GLN H . 51226 1 397 . 1 . 1 49 49 GLN HA H 1 4.316 0.025 . 1 . . . . . 49 GLN HA . 51226 1 398 . 1 . 1 49 49 GLN HB2 H 1 2.073 0.000 . 2 . . . . . 49 GLN HB2 . 51226 1 399 . 1 . 1 49 49 GLN HB3 H 1 1.930 0.000 . 2 . . . . . 49 GLN HB3 . 51226 1 400 . 1 . 1 49 49 GLN HG2 H 1 2.308 0.001 . 1 . . . . . 49 GLN HG2 . 51226 1 401 . 1 . 1 49 49 GLN HE21 H 1 6.829 0.002 . 1 . . . . . 49 GLN HE21 . 51226 1 402 . 1 . 1 49 49 GLN HE22 H 1 7.560 0.000 . 1 . . . . . 49 GLN HE22 . 51226 1 403 . 1 . 1 49 49 GLN C C 13 176.025 0.000 . 1 . . . . . 49 GLN C . 51226 1 404 . 1 . 1 49 49 GLN CA C 13 55.472 0.060 . 1 . . . . . 49 GLN CA . 51226 1 405 . 1 . 1 49 49 GLN CB C 13 28.715 0.009 . 1 . . . . . 49 GLN CB . 51226 1 406 . 1 . 1 49 49 GLN CG C 13 33.658 0.000 . 1 . . . . . 49 GLN CG . 51226 1 407 . 1 . 1 49 49 GLN N N 15 119.615 0.161 . 1 . . . . . 49 GLN N . 51226 1 408 . 1 . 1 49 49 GLN NE2 N 15 112.073 0.029 . 1 . . . . . 49 GLN NE2 . 51226 1 409 . 1 . 1 50 50 ILE H H 1 8.081 0.016 . 1 . . . . . 50 ILE H . 51226 1 410 . 1 . 1 50 50 ILE HD11 H 1 0.757 0.024 . 1 . . . . . 50 ILE HD11 . 51226 1 411 . 1 . 1 50 50 ILE HD12 H 1 0.757 0.024 . 1 . . . . . 50 ILE HD12 . 51226 1 412 . 1 . 1 50 50 ILE HD13 H 1 0.757 0.024 . 1 . . . . . 50 ILE HD13 . 51226 1 413 . 1 . 1 50 50 ILE C C 13 176.948 0.000 . 1 . . . . . 50 ILE C . 51226 1 414 . 1 . 1 50 50 ILE CA C 13 60.821 0.000 . 1 . . . . . 50 ILE CA . 51226 1 415 . 1 . 1 50 50 ILE CB C 13 38.177 0.000 . 1 . . . . . 50 ILE CB . 51226 1 416 . 1 . 1 50 50 ILE CG1 C 13 27.322 0.000 . 1 . . . . . 50 ILE CG1 . 51226 1 417 . 1 . 1 50 50 ILE CG2 C 13 17.363 0.000 . 1 . . . . . 50 ILE CG2 . 51226 1 418 . 1 . 1 50 50 ILE CD1 C 13 12.854 0.037 . 1 . . . . . 50 ILE CD1 . 51226 1 419 . 1 . 1 50 50 ILE N N 15 121.195 0.138 . 1 . . . . . 50 ILE N . 51226 1 420 . 1 . 1 51 51 ASP H H 1 8.367 0.016 . 1 . . . . . 51 ASP H . 51226 1 421 . 1 . 1 51 51 ASP HA H 1 4.580 0.002 . 1 . . . . . 51 ASP HA . 51226 1 422 . 1 . 1 51 51 ASP HB2 H 1 2.599 0.010 . 2 . . . . . 51 ASP HB2 . 51226 1 423 . 1 . 1 51 51 ASP HB3 H 1 2.683 0.006 . 2 . . . . . 51 ASP HB3 . 51226 1 424 . 1 . 1 51 51 ASP C C 13 176.401 0.000 . 1 . . . . . 51 ASP C . 51226 1 425 . 1 . 1 51 51 ASP CA C 13 54.058 0.000 . 1 . . . . . 51 ASP CA . 51226 1 426 . 1 . 1 51 51 ASP CB C 13 40.515 0.000 . 1 . . . . . 51 ASP CB . 51226 1 427 . 1 . 1 51 51 ASP N N 15 123.786 0.101 . 1 . . . . . 51 ASP N . 51226 1 428 . 1 . 1 52 52 ARG H H 1 8.221 0.030 . 1 . . . . . 52 ARG H . 51226 1 429 . 1 . 1 52 52 ARG HA H 1 4.250 0.004 . 1 . . . . . 52 ARG HA . 51226 1 430 . 1 . 1 52 52 ARG HB2 H 1 1.721 0.000 . 2 . . . . . 52 ARG HB2 . 51226 1 431 . 1 . 1 52 52 ARG HB3 H 1 1.852 0.000 . 2 . . . . . 52 ARG HB3 . 51226 1 432 . 1 . 1 52 52 ARG HG2 H 1 1.615 0.000 . 1 . . . . . 52 ARG HG2 . 51226 1 433 . 1 . 1 52 52 ARG HD2 H 1 3.167 0.000 . 1 . . . . . 52 ARG HD2 . 51226 1 434 . 1 . 1 52 52 ARG CA C 13 55.954 0.000 . 1 . . . . . 52 ARG CA . 51226 1 435 . 1 . 1 52 52 ARG CB C 13 29.709 0.000 . 1 . . . . . 52 ARG CB . 51226 1 436 . 1 . 1 52 52 ARG CG C 13 26.719 0.000 . 1 . . . . . 52 ARG CG . 51226 1 437 . 1 . 1 52 52 ARG CD C 13 43.138 0.000 . 1 . . . . . 52 ARG CD . 51226 1 438 . 1 . 1 52 52 ARG N N 15 121.862 0.116 . 1 . . . . . 52 ARG N . 51226 1 439 . 1 . 1 53 53 ALA H H 1 8.303 0.014 . 1 . . . . . 53 ALA H . 51226 1 440 . 1 . 1 53 53 ALA HA H 1 4.247 0.004 . 1 . . . . . 53 ALA HA . 51226 1 441 . 1 . 1 53 53 ALA HB1 H 1 1.385 0.002 . 1 . . . . . 53 ALA HB1 . 51226 1 442 . 1 . 1 53 53 ALA HB2 H 1 1.385 0.002 . 1 . . . . . 53 ALA HB2 . 51226 1 443 . 1 . 1 53 53 ALA HB3 H 1 1.385 0.002 . 1 . . . . . 53 ALA HB3 . 51226 1 444 . 1 . 1 53 53 ALA C C 13 178.266 0.000 . 1 . . . . . 53 ALA C . 51226 1 445 . 1 . 1 53 53 ALA CA C 13 52.593 0.000 . 1 . . . . . 53 ALA CA . 51226 1 446 . 1 . 1 53 53 ALA CB C 13 18.134 0.000 . 1 . . . . . 53 ALA CB . 51226 1 447 . 1 . 1 53 53 ALA N N 15 124.109 0.123 . 1 . . . . . 53 ALA N . 51226 1 448 . 1 . 1 54 54 LEU H H 1 8.084 0.014 . 1 . . . . . 54 LEU H . 51226 1 449 . 1 . 1 54 54 LEU HA H 1 4.230 0.016 . 1 . . . . . 54 LEU HA . 51226 1 450 . 1 . 1 54 54 LEU HB2 H 1 1.632 0.000 . 1 . . . . . 54 LEU HB2 . 51226 1 451 . 1 . 1 54 54 LEU HD11 H 1 0.825 0.003 . 2 . . . . . 54 LEU HD11 . 51226 1 452 . 1 . 1 54 54 LEU HD12 H 1 0.825 0.003 . 2 . . . . . 54 LEU HD12 . 51226 1 453 . 1 . 1 54 54 LEU HD13 H 1 0.825 0.003 . 2 . . . . . 54 LEU HD13 . 51226 1 454 . 1 . 1 54 54 LEU HD21 H 1 0.901 0.000 . 2 . . . . . 54 LEU HD21 . 51226 1 455 . 1 . 1 54 54 LEU HD22 H 1 0.901 0.000 . 2 . . . . . 54 LEU HD22 . 51226 1 456 . 1 . 1 54 54 LEU HD23 H 1 0.901 0.000 . 2 . . . . . 54 LEU HD23 . 51226 1 457 . 1 . 1 54 54 LEU C C 13 177.781 0.000 . 1 . . . . . 54 LEU C . 51226 1 458 . 1 . 1 54 54 LEU CA C 13 55.199 0.000 . 1 . . . . . 54 LEU CA . 51226 1 459 . 1 . 1 54 54 LEU CB C 13 41.662 0.000 . 1 . . . . . 54 LEU CB . 51226 1 460 . 1 . 1 54 54 LEU CG C 13 26.923 0.000 . 1 . . . . . 54 LEU CG . 51226 1 461 . 1 . 1 54 54 LEU CD1 C 13 23.204 0.024 . 2 . . . . . 54 LEU CD1 . 51226 1 462 . 1 . 1 54 54 LEU CD2 C 13 24.760 0.000 . 2 . . . . . 54 LEU CD2 . 51226 1 463 . 1 . 1 54 54 LEU N N 15 120.205 0.118 . 1 . . . . . 54 LEU N . 51226 1 464 . 1 . 1 55 55 GLU H H 1 8.204 0.009 . 1 . . . . . 55 GLU H . 51226 1 465 . 1 . 1 55 55 GLU HA H 1 4.245 0.007 . 1 . . . . . 55 GLU HA . 51226 1 466 . 1 . 1 55 55 GLU HB2 H 1 1.969 0.008 . 1 . . . . . 55 GLU HB2 . 51226 1 467 . 1 . 1 55 55 GLU HG2 H 1 2.243 0.004 . 1 . . . . . 55 GLU HG2 . 51226 1 468 . 1 . 1 55 55 GLU C C 13 176.645 0.000 . 1 . . . . . 55 GLU C . 51226 1 469 . 1 . 1 55 55 GLU CA C 13 56.433 0.000 . 1 . . . . . 55 GLU CA . 51226 1 470 . 1 . 1 55 55 GLU CB C 13 29.482 0.000 . 1 . . . . . 55 GLU CB . 51226 1 471 . 1 . 1 55 55 GLU CG C 13 36.148 0.000 . 1 . . . . . 55 GLU CG . 51226 1 472 . 1 . 1 55 55 GLU N N 15 120.407 0.118 . 1 . . . . . 55 GLU N . 51226 1 473 . 1 . 1 56 56 SER H H 1 8.170 0.017 . 1 . . . . . 56 SER H . 51226 1 474 . 1 . 1 56 56 SER HA H 1 4.395 0.027 . 1 . . . . . 56 SER HA . 51226 1 475 . 1 . 1 56 56 SER HB2 H 1 3.832 0.003 . 1 . . . . . 56 SER HB2 . 51226 1 476 . 1 . 1 56 56 SER C C 13 174.573 0.000 . 1 . . . . . 56 SER C . 51226 1 477 . 1 . 1 56 56 SER CA C 13 57.916 0.042 . 1 . . . . . 56 SER CA . 51226 1 478 . 1 . 1 56 56 SER CB C 13 63.014 0.000 . 1 . . . . . 56 SER CB . 51226 1 479 . 1 . 1 56 56 SER N N 15 115.971 0.144 . 1 . . . . . 56 SER N . 51226 1 480 . 1 . 1 57 57 ILE H H 1 7.985 0.023 . 1 . . . . . 57 ILE H . 51226 1 481 . 1 . 1 57 57 ILE HA H 1 4.092 0.025 . 1 . . . . . 57 ILE HA . 51226 1 482 . 1 . 1 57 57 ILE HB H 1 1.797 0.002 . 1 . . . . . 57 ILE HB . 51226 1 483 . 1 . 1 57 57 ILE HG12 H 1 1.085 0.001 . 1 . . . . . 57 ILE HG12 . 51226 1 484 . 1 . 1 57 57 ILE HG21 H 1 0.766 0.010 . 1 . . . . . 57 ILE HG21 . 51226 1 485 . 1 . 1 57 57 ILE HG22 H 1 0.766 0.010 . 1 . . . . . 57 ILE HG22 . 51226 1 486 . 1 . 1 57 57 ILE HG23 H 1 0.766 0.010 . 1 . . . . . 57 ILE HG23 . 51226 1 487 . 1 . 1 57 57 ILE C C 13 176.102 0.000 . 1 . . . . . 57 ILE C . 51226 1 488 . 1 . 1 57 57 ILE CA C 13 61.000 0.035 . 1 . . . . . 57 ILE CA . 51226 1 489 . 1 . 1 57 57 ILE CB C 13 37.728 0.000 . 1 . . . . . 57 ILE CB . 51226 1 490 . 1 . 1 57 57 ILE CG1 C 13 26.945 0.000 . 1 . . . . . 57 ILE CG1 . 51226 1 491 . 1 . 1 57 57 ILE CG2 C 13 17.250 0.000 . 1 . . . . . 57 ILE CG2 . 51226 1 492 . 1 . 1 57 57 ILE CD1 C 13 12.915 0.000 . 1 . . . . . 57 ILE CD1 . 51226 1 493 . 1 . 1 57 57 ILE N N 15 121.649 0.080 . 1 . . . . . 57 ILE N . 51226 1 494 . 1 . 1 58 58 HIS H H 1 8.378 0.004 . 1 . . . . . 58 HIS H . 51226 1 495 . 1 . 1 58 58 HIS CA C 13 55.396 0.059 . 1 . . . . . 58 HIS CA . 51226 1 496 . 1 . 1 58 58 HIS CB C 13 29.670 0.047 . 1 . . . . . 58 HIS CB . 51226 1 497 . 1 . 1 58 58 HIS N N 15 122.092 0.022 . 1 . . . . . 58 HIS N . 51226 1 498 . 1 . 1 59 59 GLY H H 1 8.400 0.019 . 1 . . . . . 59 GLY H . 51226 1 499 . 1 . 1 59 59 GLY HA2 H 1 3.994 0.003 . 1 . . . . . 59 GLY HA2 . 51226 1 500 . 1 . 1 59 59 GLY C C 13 174.326 0.000 . 1 . . . . . 59 GLY C . 51226 1 501 . 1 . 1 59 59 GLY CA C 13 45.015 0.035 . 1 . . . . . 59 GLY CA . 51226 1 502 . 1 . 1 59 59 GLY N N 15 110.172 0.021 . 1 . . . . . 59 GLY N . 51226 1 503 . 1 . 1 60 60 THR H H 1 8.148 0.022 . 1 . . . . . 60 THR H . 51226 1 504 . 1 . 1 60 60 THR HA H 1 4.336 0.020 . 1 . . . . . 60 THR HA . 51226 1 505 . 1 . 1 60 60 THR HG21 H 1 1.181 0.000 . 1 . . . . . 60 THR HG21 . 51226 1 506 . 1 . 1 60 60 THR HG22 H 1 1.181 0.000 . 1 . . . . . 60 THR HG22 . 51226 1 507 . 1 . 1 60 60 THR HG23 H 1 1.181 0.000 . 1 . . . . . 60 THR HG23 . 51226 1 508 . 1 . 1 60 60 THR C C 13 174.606 0.000 . 1 . . . . . 60 THR C . 51226 1 509 . 1 . 1 60 60 THR CA C 13 61.614 0.008 . 1 . . . . . 60 THR CA . 51226 1 510 . 1 . 1 60 60 THR CB C 13 69.276 0.000 . 1 . . . . . 60 THR CB . 51226 1 511 . 1 . 1 60 60 THR CG2 C 13 21.456 0.000 . 1 . . . . . 60 THR CG2 . 51226 1 512 . 1 . 1 60 60 THR N N 15 113.305 0.044 . 1 . . . . . 60 THR N . 51226 1 513 . 1 . 1 61 61 ASP H H 1 8.467 0.017 . 1 . . . . . 61 ASP H . 51226 1 514 . 1 . 1 61 61 ASP HB2 H 1 2.674 0.006 . 1 . . . . . 61 ASP HB2 . 51226 1 515 . 1 . 1 61 61 ASP C C 13 176.852 0.007 . 1 . . . . . 61 ASP C . 51226 1 516 . 1 . 1 61 61 ASP CA C 13 54.501 0.000 . 1 . . . . . 61 ASP CA . 51226 1 517 . 1 . 1 61 61 ASP CB C 13 40.480 0.000 . 1 . . . . . 61 ASP CB . 51226 1 518 . 1 . 1 61 61 ASP N N 15 122.409 0.081 . 1 . . . . . 61 ASP N . 51226 1 519 . 1 . 1 62 62 GLU H H 1 8.409 0.017 . 1 . . . . . 62 GLU H . 51226 1 520 . 1 . 1 62 62 GLU HA H 1 4.174 0.005 . 1 . . . . . 62 GLU HA . 51226 1 521 . 1 . 1 62 62 GLU HB2 H 1 1.965 0.008 . 1 . . . . . 62 GLU HB2 . 51226 1 522 . 1 . 1 62 62 GLU HG2 H 1 2.248 0.004 . 1 . . . . . 62 GLU HG2 . 51226 1 523 . 1 . 1 62 62 GLU C C 13 177.013 0.000 . 1 . . . . . 62 GLU C . 51226 1 524 . 1 . 1 62 62 GLU CA C 13 57.148 0.000 . 1 . . . . . 62 GLU CA . 51226 1 525 . 1 . 1 62 62 GLU CB C 13 29.226 0.000 . 1 . . . . . 62 GLU CB . 51226 1 526 . 1 . 1 62 62 GLU CG C 13 36.196 0.000 . 1 . . . . . 62 GLU CG . 51226 1 527 . 1 . 1 62 62 GLU N N 15 121.729 0.104 . 1 . . . . . 62 GLU N . 51226 1 528 . 1 . 1 63 63 ALA H H 1 8.232 0.011 . 1 . . . . . 63 ALA H . 51226 1 529 . 1 . 1 63 63 ALA HA H 1 4.178 0.005 . 1 . . . . . 63 ALA HA . 51226 1 530 . 1 . 1 63 63 ALA HB1 H 1 1.405 0.005 . 1 . . . . . 63 ALA HB1 . 51226 1 531 . 1 . 1 63 63 ALA HB2 H 1 1.405 0.005 . 1 . . . . . 63 ALA HB2 . 51226 1 532 . 1 . 1 63 63 ALA HB3 H 1 1.405 0.005 . 1 . . . . . 63 ALA HB3 . 51226 1 533 . 1 . 1 63 63 ALA C C 13 179.186 0.000 . 1 . . . . . 63 ALA C . 51226 1 534 . 1 . 1 63 63 ALA CA C 13 53.310 0.000 . 1 . . . . . 63 ALA CA . 51226 1 535 . 1 . 1 63 63 ALA CB C 13 18.137 0.000 . 1 . . . . . 63 ALA CB . 51226 1 536 . 1 . 1 63 63 ALA N N 15 123.481 0.131 . 1 . . . . . 63 ALA N . 51226 1 537 . 1 . 1 64 64 GLU H H 1 8.246 0.012 . 1 . . . . . 64 GLU H . 51226 1 538 . 1 . 1 64 64 GLU HA H 1 4.166 0.000 . 1 . . . . . 64 GLU HA . 51226 1 539 . 1 . 1 64 64 GLU HB2 H 1 2.007 0.009 . 1 . . . . . 64 GLU HB2 . 51226 1 540 . 1 . 1 64 64 GLU HG2 H 1 2.261 0.007 . 1 . . . . . 64 GLU HG2 . 51226 1 541 . 1 . 1 64 64 GLU C C 13 177.245 0.000 . 1 . . . . . 64 GLU C . 51226 1 542 . 1 . 1 64 64 GLU CA C 13 57.161 0.000 . 1 . . . . . 64 GLU CA . 51226 1 543 . 1 . 1 64 64 GLU CB C 13 29.141 0.000 . 1 . . . . . 64 GLU CB . 51226 1 544 . 1 . 1 64 64 GLU CG C 13 36.157 0.000 . 1 . . . . . 64 GLU CG . 51226 1 545 . 1 . 1 64 64 GLU N N 15 119.542 0.141 . 1 . . . . . 64 GLU N . 51226 1 546 . 1 . 1 65 65 ALA H H 1 8.060 0.014 . 1 . . . . . 65 ALA H . 51226 1 547 . 1 . 1 65 65 ALA HA H 1 4.187 0.011 . 1 . . . . . 65 ALA HA . 51226 1 548 . 1 . 1 65 65 ALA HB1 H 1 1.389 0.000 . 1 . . . . . 65 ALA HB1 . 51226 1 549 . 1 . 1 65 65 ALA HB2 H 1 1.389 0.000 . 1 . . . . . 65 ALA HB2 . 51226 1 550 . 1 . 1 65 65 ALA HB3 H 1 1.389 0.000 . 1 . . . . . 65 ALA HB3 . 51226 1 551 . 1 . 1 65 65 ALA C C 13 179.087 0.000 . 1 . . . . . 65 ALA C . 51226 1 552 . 1 . 1 65 65 ALA CA C 13 53.145 0.000 . 1 . . . . . 65 ALA CA . 51226 1 553 . 1 . 1 65 65 ALA CB C 13 17.937 0.000 . 1 . . . . . 65 ALA CB . 51226 1 554 . 1 . 1 65 65 ALA N N 15 123.139 0.081 . 1 . . . . . 65 ALA N . 51226 1 555 . 1 . 1 66 66 LEU H H 1 8.007 0.019 . 1 . . . . . 66 LEU H . 51226 1 556 . 1 . 1 66 66 LEU HA H 1 4.212 0.000 . 1 . . . . . 66 LEU HA . 51226 1 557 . 1 . 1 66 66 LEU HB2 H 1 1.648 0.008 . 1 . . . . . 66 LEU HB2 . 51226 1 558 . 1 . 1 66 66 LEU HD11 H 1 0.851 0.000 . 1 . . . . . 66 LEU HD11 . 51226 1 559 . 1 . 1 66 66 LEU HD12 H 1 0.851 0.000 . 1 . . . . . 66 LEU HD12 . 51226 1 560 . 1 . 1 66 66 LEU HD13 H 1 0.851 0.000 . 1 . . . . . 66 LEU HD13 . 51226 1 561 . 1 . 1 66 66 LEU C C 13 177.808 0.000 . 1 . . . . . 66 LEU C . 51226 1 562 . 1 . 1 66 66 LEU CA C 13 55.610 0.000 . 1 . . . . . 66 LEU CA . 51226 1 563 . 1 . 1 66 66 LEU CB C 13 41.247 0.000 . 1 . . . . . 66 LEU CB . 51226 1 564 . 1 . 1 66 66 LEU CG C 13 26.925 0.000 . 1 . . . . . 66 LEU CG . 51226 1 565 . 1 . 1 66 66 LEU CD1 C 13 23.393 0.000 . 2 . . . . . 66 LEU CD1 . 51226 1 566 . 1 . 1 66 66 LEU CD2 C 13 24.678 0.000 . 2 . . . . . 66 LEU CD2 . 51226 1 567 . 1 . 1 66 66 LEU N N 15 120.047 0.098 . 1 . . . . . 66 LEU N . 51226 1 568 . 1 . 1 67 67 ALA H H 1 7.964 0.012 . 1 . . . . . 67 ALA H . 51226 1 569 . 1 . 1 67 67 ALA HA H 1 4.234 0.010 . 1 . . . . . 67 ALA HA . 51226 1 570 . 1 . 1 67 67 ALA HB1 H 1 1.405 0.006 . 1 . . . . . 67 ALA HB1 . 51226 1 571 . 1 . 1 67 67 ALA HB2 H 1 1.405 0.006 . 1 . . . . . 67 ALA HB2 . 51226 1 572 . 1 . 1 67 67 ALA HB3 H 1 1.405 0.006 . 1 . . . . . 67 ALA HB3 . 51226 1 573 . 1 . 1 67 67 ALA C C 13 179.041 0.000 . 1 . . . . . 67 ALA C . 51226 1 574 . 1 . 1 67 67 ALA CA C 13 53.013 0.000 . 1 . . . . . 67 ALA CA . 51226 1 575 . 1 . 1 67 67 ALA CB C 13 17.995 0.000 . 1 . . . . . 67 ALA CB . 51226 1 576 . 1 . 1 67 67 ALA N N 15 123.247 0.114 . 1 . . . . . 67 ALA N . 51226 1 577 . 1 . 1 68 68 VAL H H 1 7.906 0.027 . 1 . . . . . 68 VAL H . 51226 1 578 . 1 . 1 68 68 VAL HA H 1 3.961 0.002 . 1 . . . . . 68 VAL HA . 51226 1 579 . 1 . 1 68 68 VAL HB H 1 2.085 0.006 . 1 . . . . . 68 VAL HB . 51226 1 580 . 1 . 1 68 68 VAL HG11 H 1 0.939 0.013 . 1 . . . . . 68 VAL HG11 . 51226 1 581 . 1 . 1 68 68 VAL HG12 H 1 0.939 0.013 . 1 . . . . . 68 VAL HG12 . 51226 1 582 . 1 . 1 68 68 VAL HG13 H 1 0.939 0.013 . 1 . . . . . 68 VAL HG13 . 51226 1 583 . 1 . 1 68 68 VAL C C 13 176.831 0.000 . 1 . . . . . 68 VAL C . 51226 1 584 . 1 . 1 68 68 VAL CA C 13 63.008 0.000 . 1 . . . . . 68 VAL CA . 51226 1 585 . 1 . 1 68 68 VAL CB C 13 31.730 0.000 . 1 . . . . . 68 VAL CB . 51226 1 586 . 1 . 1 68 68 VAL CG1 C 13 23.210 0.000 . 2 . . . . . 68 VAL CG1 . 51226 1 587 . 1 . 1 68 68 VAL CG2 C 13 24.676 0.000 . 2 . . . . . 68 VAL CG2 . 51226 1 588 . 1 . 1 68 68 VAL N N 15 118.367 0.170 . 1 . . . . . 68 VAL N . 51226 1 589 . 1 . 1 69 69 ALA H H 1 8.089 0.008 . 1 . . . . . 69 ALA H . 51226 1 590 . 1 . 1 69 69 ALA HA H 1 4.224 0.004 . 1 . . . . . 69 ALA HA . 51226 1 591 . 1 . 1 69 69 ALA HB1 H 1 1.395 0.007 . 1 . . . . . 69 ALA HB1 . 51226 1 592 . 1 . 1 69 69 ALA HB2 H 1 1.395 0.007 . 1 . . . . . 69 ALA HB2 . 51226 1 593 . 1 . 1 69 69 ALA HB3 H 1 1.395 0.007 . 1 . . . . . 69 ALA HB3 . 51226 1 594 . 1 . 1 69 69 ALA C C 13 178.522 0.000 . 1 . . . . . 69 ALA C . 51226 1 595 . 1 . 1 69 69 ALA CA C 13 52.992 0.000 . 1 . . . . . 69 ALA CA . 51226 1 596 . 1 . 1 69 69 ALA CB C 13 18.087 0.000 . 1 . . . . . 69 ALA CB . 51226 1 597 . 1 . 1 69 69 ALA N N 15 124.969 0.186 . 1 . . . . . 69 ALA N . 51226 1 598 . 1 . 1 70 70 ASN H H 1 8.246 0.014 . 1 . . . . . 70 ASN H . 51226 1 599 . 1 . 1 70 70 ASN HB2 H 1 2.755 0.000 . 1 . . . . . 70 ASN HB2 . 51226 1 600 . 1 . 1 70 70 ASN HD21 H 1 6.917 0.001 . 1 . . . . . 70 ASN HD21 . 51226 1 601 . 1 . 1 70 70 ASN HD22 H 1 7.591 0.013 . 1 . . . . . 70 ASN HD22 . 51226 1 602 . 1 . 1 70 70 ASN C C 13 175.497 0.000 . 1 . . . . . 70 ASN C . 51226 1 603 . 1 . 1 70 70 ASN CA C 13 53.346 0.000 . 1 . . . . . 70 ASN CA . 51226 1 604 . 1 . 1 70 70 ASN CB C 13 38.198 0.000 . 1 . . . . . 70 ASN CB . 51226 1 605 . 1 . 1 70 70 ASN N N 15 116.695 0.010 . 1 . . . . . 70 ASN N . 51226 1 606 . 1 . 1 70 70 ASN ND2 N 15 112.295 0.080 . 1 . . . . . 70 ASN ND2 . 51226 1 607 . 1 . 1 71 71 ALA CA C 13 52.802 0.017 . 1 . . . . . 71 ALA CA . 51226 1 608 . 1 . 1 71 71 ALA CB C 13 18.129 0.034 . 1 . . . . . 71 ALA CB . 51226 1 609 . 1 . 1 72 72 TYR H H 1 7.981 0.017 . 1 . . . . . 72 TYR H . 51226 1 610 . 1 . 1 72 72 TYR HA H 1 4.472 0.001 . 1 . . . . . 72 TYR HA . 51226 1 611 . 1 . 1 72 72 TYR HB2 H 1 2.967 0.007 . 2 . . . . . 72 TYR HB2 . 51226 1 612 . 1 . 1 72 72 TYR HB3 H 1 3.041 0.006 . 2 . . . . . 72 TYR HB3 . 51226 1 613 . 1 . 1 72 72 TYR C C 13 175.860 0.000 . 1 . . . . . 72 TYR C . 51226 1 614 . 1 . 1 72 72 TYR CA C 13 57.883 0.000 . 1 . . . . . 72 TYR CA . 51226 1 615 . 1 . 1 72 72 TYR CB C 13 37.653 0.000 . 1 . . . . . 72 TYR CB . 51226 1 616 . 1 . 1 72 72 TYR N N 15 118.080 0.057 . 1 . . . . . 72 TYR N . 51226 1 617 . 1 . 1 73 73 ARG H H 1 7.872 0.006 . 1 . . . . . 73 ARG H . 51226 1 618 . 1 . 1 73 73 ARG HA H 1 4.256 0.000 . 1 . . . . . 73 ARG HA . 51226 1 619 . 1 . 1 73 73 ARG HB2 H 1 1.736 0.000 . 1 . . . . . 73 ARG HB2 . 51226 1 620 . 1 . 1 73 73 ARG HG2 H 1 1.532 0.000 . 1 . . . . . 73 ARG HG2 . 51226 1 621 . 1 . 1 73 73 ARG CA C 13 55.816 0.000 . 1 . . . . . 73 ARG CA . 51226 1 622 . 1 . 1 73 73 ARG CB C 13 30.041 0.007 . 1 . . . . . 73 ARG CB . 51226 1 623 . 1 . 1 73 73 ARG CG C 13 27.035 0.000 . 1 . . . . . 73 ARG CG . 51226 1 624 . 1 . 1 73 73 ARG CD C 13 43.146 0.000 . 1 . . . . . 73 ARG CD . 51226 1 625 . 1 . 1 73 73 ARG N N 15 122.186 0.056 . 1 . . . . . 73 ARG N . 51226 1 626 . 1 . 1 74 74 VAL H H 1 8.052 0.016 . 1 . . . . . 74 VAL H . 51226 1 627 . 1 . 1 74 74 VAL CA C 13 62.297 0.000 . 1 . . . . . 74 VAL CA . 51226 1 628 . 1 . 1 74 74 VAL CB C 13 31.640 0.000 . 1 . . . . . 74 VAL CB . 51226 1 629 . 1 . 1 74 74 VAL CG1 C 13 23.311 0.000 . 2 . . . . . 74 VAL CG1 . 51226 1 630 . 1 . 1 74 74 VAL CG2 C 13 24.630 0.000 . 2 . . . . . 74 VAL CG2 . 51226 1 631 . 1 . 1 74 74 VAL N N 15 121.048 0.177 . 1 . . . . . 74 VAL N . 51226 1 632 . 1 . 1 75 75 LEU H H 1 8.165 0.016 . 1 . . . . . 75 LEU H . 51226 1 633 . 1 . 1 75 75 LEU HA H 1 4.312 0.003 . 1 . . . . . 75 LEU HA . 51226 1 634 . 1 . 1 75 75 LEU HB2 H 1 1.609 0.001 . 1 . . . . . 75 LEU HB2 . 51226 1 635 . 1 . 1 75 75 LEU HD11 H 1 0.906 0.002 . 1 . . . . . 75 LEU HD11 . 51226 1 636 . 1 . 1 75 75 LEU HD12 H 1 0.906 0.002 . 1 . . . . . 75 LEU HD12 . 51226 1 637 . 1 . 1 75 75 LEU HD13 H 1 0.906 0.002 . 1 . . . . . 75 LEU HD13 . 51226 1 638 . 1 . 1 75 75 LEU C C 13 177.429 0.000 . 1 . . . . . 75 LEU C . 51226 1 639 . 1 . 1 75 75 LEU CA C 13 54.978 0.000 . 1 . . . . . 75 LEU CA . 51226 1 640 . 1 . 1 75 75 LEU CB C 13 41.383 0.000 . 1 . . . . . 75 LEU CB . 51226 1 641 . 1 . 1 75 75 LEU CD1 C 13 23.213 0.000 . 2 . . . . . 75 LEU CD1 . 51226 1 642 . 1 . 1 75 75 LEU CD2 C 13 24.672 0.000 . 2 . . . . . 75 LEU CD2 . 51226 1 643 . 1 . 1 75 75 LEU N N 15 124.899 0.182 . 1 . . . . . 75 LEU N . 51226 1 644 . 1 . 1 76 76 GLU H H 1 8.372 0.014 . 1 . . . . . 76 GLU H . 51226 1 645 . 1 . 1 76 76 GLU CA C 13 56.381 0.038 . 1 . . . . . 76 GLU CA . 51226 1 646 . 1 . 1 76 76 GLU CB C 13 29.523 0.044 . 1 . . . . . 76 GLU CB . 51226 1 647 . 1 . 1 76 76 GLU CG C 13 36.203 0.000 . 1 . . . . . 76 GLU CG . 51226 1 648 . 1 . 1 76 76 GLU N N 15 121.485 0.120 . 1 . . . . . 76 GLU N . 51226 1 649 . 1 . 1 77 77 THR H H 1 8.048 0.026 . 1 . . . . . 77 THR H . 51226 1 650 . 1 . 1 77 77 THR HA H 1 4.316 0.024 . 1 . . . . . 77 THR HA . 51226 1 651 . 1 . 1 77 77 THR HB H 1 4.183 0.043 . 1 . . . . . 77 THR HB . 51226 1 652 . 1 . 1 77 77 THR HG21 H 1 1.159 0.009 . 1 . . . . . 77 THR HG21 . 51226 1 653 . 1 . 1 77 77 THR HG22 H 1 1.159 0.009 . 1 . . . . . 77 THR HG22 . 51226 1 654 . 1 . 1 77 77 THR HG23 H 1 1.159 0.009 . 1 . . . . . 77 THR HG23 . 51226 1 655 . 1 . 1 77 77 THR C C 13 174.524 0.000 . 1 . . . . . 77 THR C . 51226 1 656 . 1 . 1 77 77 THR CA C 13 61.285 0.012 . 1 . . . . . 77 THR CA . 51226 1 657 . 1 . 1 77 77 THR CB C 13 69.298 0.042 . 1 . . . . . 77 THR CB . 51226 1 658 . 1 . 1 77 77 THR CG2 C 13 21.509 0.000 . 1 . . . . . 77 THR CG2 . 51226 1 659 . 1 . 1 77 77 THR N N 15 114.114 0.164 . 1 . . . . . 77 THR N . 51226 1 660 . 1 . 1 78 78 MET H H 1 8.359 0.013 . 1 . . . . . 78 MET H . 51226 1 661 . 1 . 1 78 78 MET HA H 1 4.481 0.006 . 1 . . . . . 78 MET HA . 51226 1 662 . 1 . 1 78 78 MET HB2 H 1 2.032 0.021 . 1 . . . . . 78 MET HB2 . 51226 1 663 . 1 . 1 78 78 MET HG2 H 1 2.525 0.006 . 1 . . . . . 78 MET HG2 . 51226 1 664 . 1 . 1 78 78 MET HE1 H 1 1.966 0.001 . 1 . . . . . 78 MET HE1 . 51226 1 665 . 1 . 1 78 78 MET HE2 H 1 1.966 0.001 . 1 . . . . . 78 MET HE2 . 51226 1 666 . 1 . 1 78 78 MET HE3 H 1 1.966 0.001 . 1 . . . . . 78 MET HE3 . 51226 1 667 . 1 . 1 78 78 MET C C 13 175.842 0.000 . 1 . . . . . 78 MET C . 51226 1 668 . 1 . 1 78 78 MET CA C 13 55.266 0.000 . 1 . . . . . 78 MET CA . 51226 1 669 . 1 . 1 78 78 MET CB C 13 32.453 0.119 . 1 . . . . . 78 MET CB . 51226 1 670 . 1 . 1 78 78 MET CG C 13 31.952 0.000 . 1 . . . . . 78 MET CG . 51226 1 671 . 1 . 1 78 78 MET N N 15 122.330 0.092 . 1 . . . . . 78 MET N . 51226 1 672 . 1 . 1 79 79 ASP H H 1 8.249 0.017 . 1 . . . . . 79 ASP H . 51226 1 673 . 1 . 1 79 79 ASP HA H 1 4.535 0.025 . 1 . . . . . 79 ASP HA . 51226 1 674 . 1 . 1 79 79 ASP HB2 H 1 2.646 0.004 . 2 . . . . . 79 ASP HB2 . 51226 1 675 . 1 . 1 79 79 ASP HB3 H 1 2.536 0.001 . 2 . . . . . 79 ASP HB3 . 51226 1 676 . 1 . 1 79 79 ASP CA C 13 54.258 0.010 . 1 . . . . . 79 ASP CA . 51226 1 677 . 1 . 1 79 79 ASP CB C 13 40.767 0.039 . 1 . . . . . 79 ASP CB . 51226 1 678 . 1 . 1 79 79 ASP N N 15 121.217 0.127 . 1 . . . . . 79 ASP N . 51226 1 679 . 1 . 1 80 80 ASP H H 1 8.191 0.013 . 1 . . . . . 80 ASP H . 51226 1 680 . 1 . 1 80 80 ASP HA H 1 4.451 0.000 . 1 . . . . . 80 ASP HA . 51226 1 681 . 1 . 1 80 80 ASP HB2 H 1 2.553 0.000 . 2 . . . . . 80 ASP HB2 . 51226 1 682 . 1 . 1 80 80 ASP HB3 H 1 2.752 0.000 . 2 . . . . . 80 ASP HB3 . 51226 1 683 . 1 . 1 80 80 ASP C C 13 175.833 0.000 . 1 . . . . . 80 ASP C . 51226 1 684 . 1 . 1 80 80 ASP CA C 13 54.084 0.003 . 1 . . . . . 80 ASP CA . 51226 1 685 . 1 . 1 80 80 ASP CB C 13 40.787 0.000 . 1 . . . . . 80 ASP CB . 51226 1 686 . 1 . 1 80 80 ASP N N 15 119.998 0.123 . 1 . . . . . 80 ASP N . 51226 1 687 . 1 . 1 81 81 GLU H H 1 8.096 0.008 . 1 . . . . . 81 GLU H . 51226 1 688 . 1 . 1 81 81 GLU C C 13 175.223 0.000 . 1 . . . . . 81 GLU C . 51226 1 689 . 1 . 1 81 81 GLU CA C 13 55.882 0.000 . 1 . . . . . 81 GLU CA . 51226 1 690 . 1 . 1 81 81 GLU CB C 13 29.799 0.012 . 1 . . . . . 81 GLU CB . 51226 1 691 . 1 . 1 81 81 GLU CG C 13 36.096 0.000 . 1 . . . . . 81 GLU CG . 51226 1 692 . 1 . 1 81 81 GLU N N 15 120.321 0.139 . 1 . . . . . 81 GLU N . 51226 1 693 . 1 . 1 82 82 TRP H H 1 7.674 0.017 . 1 . . . . . 82 TRP H . 51226 1 694 . 1 . 1 82 82 TRP HA H 1 4.466 0.008 . 1 . . . . . 82 TRP HA . 51226 1 695 . 1 . 1 82 82 TRP HB2 H 1 3.308 0.003 . 2 . . . . . 82 TRP HB2 . 51226 1 696 . 1 . 1 82 82 TRP HB3 H 1 3.114 0.003 . 2 . . . . . 82 TRP HB3 . 51226 1 697 . 1 . 1 82 82 TRP HE1 H 1 9.988 0.009 . 1 . . . . . 82 TRP HE1 . 51226 1 698 . 1 . 1 82 82 TRP C C 13 180.984 0.000 . 1 . . . . . 82 TRP C . 51226 1 699 . 1 . 1 82 82 TRP CA C 13 58.088 0.000 . 1 . . . . . 82 TRP CA . 51226 1 700 . 1 . 1 82 82 TRP CB C 13 29.617 0.000 . 1 . . . . . 82 TRP CB . 51226 1 701 . 1 . 1 82 82 TRP N N 15 126.820 0.092 . 1 . . . . . 82 TRP N . 51226 1 702 . 1 . 1 82 82 TRP NE1 N 15 128.396 0.063 . 1 . . . . . 82 TRP NE1 . 51226 1 stop_ save_