data_53588 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53588 _Entry.Title ; YdbL in complex with C-terminal peptide of YnbE from Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-02-26 _Entry.Accession_date 2026-02-26 _Entry.Last_release_date 2026-02-26 _Entry.Original_release_date 2026-02-26 _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 Clare De'Ath . . . 0000-0002-6293-2159 53588 2 Christina Redfield . . . 0000-0001-7297-7708 53588 3 Georgia Isom . L. . 0000-0001-9023-705X 53588 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Oxford' . 53588 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53588 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 331 53588 '15N chemical shifts' 97 53588 '1H chemical shifts' 534 53588 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-06-16 . original BMRB . 53588 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53587 'apo-YdbL from Escherichia coli' 53588 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53588 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C and 15N resonance assignments for YdbL from Escherichia coli in both its apo state and in complex with the C-terminus of YnbE. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev mBio _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Clare De'Ath . . . . 53588 1 2 Christina Redfield . . . . 53588 1 3 Georgia Isom . L. . . 53588 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53588 _Assembly.ID 1 _Assembly.Name YdbL-YnbE_peptide_complex _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 YdbL 1 $entity_1 . . yes native no no . . . 53588 1 2 YnbE 2 $entity_2 . . no native no no . . . 53588 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53588 _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 ; GLTLDEARTQGRVGETFYGY LVALKTDAETEKLVADINAE RKASYQQLAKQNNVSVDDIA KLAGQKLVARAKPGEYVQGI NGKWVRKF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue code' _Entity.Polymer_author_seq_details ; Residue 21 G is leftover from TEV cleavage site. Mature protein sequence for YdbL begins from residue 22 i.e., LTLDEARTQGRVGETFYGYLVALKTDAETEKLVADINAERKASYQQLAKQNNVSVDDIAKLAGQKLVARAKPGEYVQGINGKWVRKF after signal peptide cleavage. ; _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 88 _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 Uniprot P76076 . YdbL . . . . . . . . . . . . . . 53588 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 . 53588 1 2 . LEU . 53588 1 3 . THR . 53588 1 4 . LEU . 53588 1 5 . ASP . 53588 1 6 . GLU . 53588 1 7 . ALA . 53588 1 8 . ARG . 53588 1 9 . THR . 53588 1 10 . GLN . 53588 1 11 . GLY . 53588 1 12 . ARG . 53588 1 13 . VAL . 53588 1 14 . GLY . 53588 1 15 . GLU . 53588 1 16 . THR . 53588 1 17 . PHE . 53588 1 18 . TYR . 53588 1 19 . GLY . 53588 1 20 . TYR . 53588 1 21 . LEU . 53588 1 22 . VAL . 53588 1 23 . ALA . 53588 1 24 . LEU . 53588 1 25 . LYS . 53588 1 26 . THR . 53588 1 27 . ASP . 53588 1 28 . ALA . 53588 1 29 . GLU . 53588 1 30 . THR . 53588 1 31 . GLU . 53588 1 32 . LYS . 53588 1 33 . LEU . 53588 1 34 . VAL . 53588 1 35 . ALA . 53588 1 36 . ASP . 53588 1 37 . ILE . 53588 1 38 . ASN . 53588 1 39 . ALA . 53588 1 40 . GLU . 53588 1 41 . ARG . 53588 1 42 . LYS . 53588 1 43 . ALA . 53588 1 44 . SER . 53588 1 45 . TYR . 53588 1 46 . GLN . 53588 1 47 . GLN . 53588 1 48 . LEU . 53588 1 49 . ALA . 53588 1 50 . LYS . 53588 1 51 . GLN . 53588 1 52 . ASN . 53588 1 53 . ASN . 53588 1 54 . VAL . 53588 1 55 . SER . 53588 1 56 . VAL . 53588 1 57 . ASP . 53588 1 58 . ASP . 53588 1 59 . ILE . 53588 1 60 . ALA . 53588 1 61 . LYS . 53588 1 62 . LEU . 53588 1 63 . ALA . 53588 1 64 . GLY . 53588 1 65 . GLN . 53588 1 66 . LYS . 53588 1 67 . LEU . 53588 1 68 . VAL . 53588 1 69 . ALA . 53588 1 70 . ARG . 53588 1 71 . ALA . 53588 1 72 . LYS . 53588 1 73 . PRO . 53588 1 74 . GLY . 53588 1 75 . GLU . 53588 1 76 . TYR . 53588 1 77 . VAL . 53588 1 78 . GLN . 53588 1 79 . GLY . 53588 1 80 . ILE . 53588 1 81 . ASN . 53588 1 82 . GLY . 53588 1 83 . LYS . 53588 1 84 . TRP . 53588 1 85 . VAL . 53588 1 86 . ARG . 53588 1 87 . LYS . 53588 1 88 . PHE . 53588 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 53588 1 . LEU 2 2 53588 1 . THR 3 3 53588 1 . LEU 4 4 53588 1 . ASP 5 5 53588 1 . GLU 6 6 53588 1 . ALA 7 7 53588 1 . ARG 8 8 53588 1 . THR 9 9 53588 1 . GLN 10 10 53588 1 . GLY 11 11 53588 1 . ARG 12 12 53588 1 . VAL 13 13 53588 1 . GLY 14 14 53588 1 . GLU 15 15 53588 1 . THR 16 16 53588 1 . PHE 17 17 53588 1 . TYR 18 18 53588 1 . GLY 19 19 53588 1 . TYR 20 20 53588 1 . LEU 21 21 53588 1 . VAL 22 22 53588 1 . ALA 23 23 53588 1 . LEU 24 24 53588 1 . LYS 25 25 53588 1 . THR 26 26 53588 1 . ASP 27 27 53588 1 . ALA 28 28 53588 1 . GLU 29 29 53588 1 . THR 30 30 53588 1 . GLU 31 31 53588 1 . LYS 32 32 53588 1 . LEU 33 33 53588 1 . VAL 34 34 53588 1 . ALA 35 35 53588 1 . ASP 36 36 53588 1 . ILE 37 37 53588 1 . ASN 38 38 53588 1 . ALA 39 39 53588 1 . GLU 40 40 53588 1 . ARG 41 41 53588 1 . LYS 42 42 53588 1 . ALA 43 43 53588 1 . SER 44 44 53588 1 . TYR 45 45 53588 1 . GLN 46 46 53588 1 . GLN 47 47 53588 1 . LEU 48 48 53588 1 . ALA 49 49 53588 1 . LYS 50 50 53588 1 . GLN 51 51 53588 1 . ASN 52 52 53588 1 . ASN 53 53 53588 1 . VAL 54 54 53588 1 . SER 55 55 53588 1 . VAL 56 56 53588 1 . ASP 57 57 53588 1 . ASP 58 58 53588 1 . ILE 59 59 53588 1 . ALA 60 60 53588 1 . LYS 61 61 53588 1 . LEU 62 62 53588 1 . ALA 63 63 53588 1 . GLY 64 64 53588 1 . GLN 65 65 53588 1 . LYS 66 66 53588 1 . LEU 67 67 53588 1 . VAL 68 68 53588 1 . ALA 69 69 53588 1 . ARG 70 70 53588 1 . ALA 71 71 53588 1 . LYS 72 72 53588 1 . PRO 73 73 53588 1 . GLY 74 74 53588 1 . GLU 75 75 53588 1 . TYR 76 76 53588 1 . VAL 77 77 53588 1 . GLN 78 78 53588 1 . GLY 79 79 53588 1 . ILE 80 80 53588 1 . ASN 81 81 53588 1 . GLY 82 82 53588 1 . LYS 83 83 53588 1 . TRP 84 84 53588 1 . VAL 85 85 53588 1 . ARG 86 86 53588 1 . LYS 87 87 53588 1 . PHE 88 88 53588 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53588 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; EHEIIIKADKDVEELLETRS DLF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue code' _Entity.Polymer_author_seq_details 'Peptide synthesised of residues 39-61 from YnbE.' _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 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 Uniprot P64448 . YnbE . . . . . . . . . . . . . . 53588 2 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 . GLU . 53588 2 2 . HIS . 53588 2 3 . GLU . 53588 2 4 . ILE . 53588 2 5 . ILE . 53588 2 6 . ILE . 53588 2 7 . LYS . 53588 2 8 . ALA . 53588 2 9 . ASP . 53588 2 10 . LYS . 53588 2 11 . ASP . 53588 2 12 . VAL . 53588 2 13 . GLU . 53588 2 14 . GLU . 53588 2 15 . LEU . 53588 2 16 . LEU . 53588 2 17 . GLU . 53588 2 18 . THR . 53588 2 19 . ARG . 53588 2 20 . SER . 53588 2 21 . ASP . 53588 2 22 . LEU . 53588 2 23 . PHE . 53588 2 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 . GLU 1 1 53588 2 . HIS 2 2 53588 2 . GLU 3 3 53588 2 . ILE 4 4 53588 2 . ILE 5 5 53588 2 . ILE 6 6 53588 2 . LYS 7 7 53588 2 . ALA 8 8 53588 2 . ASP 9 9 53588 2 . LYS 10 10 53588 2 . ASP 11 11 53588 2 . VAL 12 12 53588 2 . GLU 13 13 53588 2 . GLU 14 14 53588 2 . LEU 15 15 53588 2 . LEU 16 16 53588 2 . GLU 17 17 53588 2 . THR 18 18 53588 2 . ARG 19 19 53588 2 . SER 20 20 53588 2 . ASP 21 21 53588 2 . LEU 22 22 53588 2 . PHE 23 23 53588 2 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 53588 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BW25113 wild-type . . . . . . . . . ydbL . 53588 1 2 2 $entity_2 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BW25113 wild-type . . . . . . . . . ynbE . 53588 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 53588 _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 'T7 express' . . plasmid . . pET . . . 53588 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . plasmid . . . . . . 53588 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53588 _Sample.ID 1 _Sample.Name 15N-YdbL _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N-YdbL with added YnbE peptide in equimolar amounts' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 YdbL '[U-100% 15N]' . . 1 $entity_1 . . 180 . . uM . . . . 53588 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53588 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 53588 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 53588 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 53588 1 6 YnbE 'natural abundance' . . 2 $entity_2 . . 180 . . uM . . . . 53588 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53588 _Sample.ID 2 _Sample.Name 15N,13C-YdbL _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N,13C-YdbL with added YnbE peptide in equimolar amounts' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 YdbL '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 60 . . uM . . . . 53588 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53588 2 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 53588 2 4 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 53588 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 53588 2 6 YnbE 'natural abundance' . . 2 $entity_2 . . 60 . . uM . . . . 53588 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53588 _Sample_condition_list.ID 1 _Sample_condition_list.Name YdbL-YnbE_peptide _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' 44.3 . mM 53588 1 pH 7.4 . pH 53588 1 pressure 1 . atm 53588 1 temperature 293 . K 53588 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53588 _Software.ID 1 _Software.Type . _Software.Name 'Bruker TopSpin' _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53588 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53588 _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 processing . 53588 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53588 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53588 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53588 _Software.ID 4 _Software.Type . _Software.Name istHMS _Software.Version hmsIST_v211_64b _Software.DOI . _Software.Details 'used for processing of 3D data sets collected with NUS' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53588 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53588 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 750 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 53588 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance III 950 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 53588 _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-13C HSQC' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53588 1 2 '2D 1H-15N HSQC' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53588 1 3 '2D 1H-15N BEST TROSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53588 1 4 '3D 15N-edited NOESY HSQC' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53588 1 5 '3D 15N-edited TOCSY HSQC' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53588 1 6 (H)CC(CO)NH no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53588 1 7 '3D HNCA' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53588 1 8 '3D HNCO' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53588 1 9 '3D HCCH-TOCSY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53588 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 53588 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name YdbL-YnbE_peptide_chem_shifts _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 carbons' . . . . ppm 0 internal direct 1 . . . . . 53588 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 53588 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329 . . . . . 53588 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 53588 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name YdbL-YnbE_peptide_chemical_shifts _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-13C HSQC' . . . 53588 1 2 '2D 1H-15N HSQC' . . . 53588 1 3 '2D 1H-15N BEST TROSY' . . . 53588 1 4 '3D 15N-edited NOESY HSQC' . . . 53588 1 5 '3D 15N-edited TOCSY HSQC' . . . 53588 1 6 (H)CC(CO)NH . . . 53588 1 7 '3D HNCA' . . . 53588 1 8 '3D HNCO' . . . 53588 1 9 '3D HCCH-TOCSY' . . . 53588 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 3 $software_3 . . 53588 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 GLY HA2 H 1 3.838 0.000 . 2 . . . . . 21 GLY HA2 . 53588 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.787 0.000 . 2 . . . . . 21 GLY HA3 . 53588 1 3 . 1 . 1 1 1 GLY CA C 13 43.310 0.012 . 1 . . . . . 21 GLY CA . 53588 1 4 . 1 . 1 2 2 LEU H H 1 8.396 0.002 . 1 . . . . . 22 LEU H . 53588 1 5 . 1 . 1 2 2 LEU HA H 1 4.473 0.002 . 1 . . . . . 22 LEU HA . 53588 1 6 . 1 . 1 2 2 LEU HB2 H 1 1.623 0.008 . 2 . . . . . 22 LEU HB2 . 53588 1 7 . 1 . 1 2 2 LEU HB3 H 1 1.397 0.005 . 2 . . . . . 22 LEU HB3 . 53588 1 8 . 1 . 1 2 2 LEU HG H 1 1.614 0.004 . 1 . . . . . 22 LEU HG . 53588 1 9 . 1 . 1 2 2 LEU HD11 H 1 0.709 0.004 . 2 . . . . . 22 LEU HD11 . 53588 1 10 . 1 . 1 2 2 LEU HD12 H 1 0.709 0.004 . 2 . . . . . 22 LEU HD12 . 53588 1 11 . 1 . 1 2 2 LEU HD13 H 1 0.709 0.004 . 2 . . . . . 22 LEU HD13 . 53588 1 12 . 1 . 1 2 2 LEU HD21 H 1 0.836 0.004 . 2 . . . . . 22 LEU HD21 . 53588 1 13 . 1 . 1 2 2 LEU HD22 H 1 0.836 0.004 . 2 . . . . . 22 LEU HD22 . 53588 1 14 . 1 . 1 2 2 LEU HD23 H 1 0.836 0.004 . 2 . . . . . 22 LEU HD23 . 53588 1 15 . 1 . 1 2 2 LEU C C 13 176.186 0.000 . 1 . . . . . 22 LEU C . 53588 1 16 . 1 . 1 2 2 LEU CA C 13 55.485 0.043 . 1 . . . . . 22 LEU CA . 53588 1 17 . 1 . 1 2 2 LEU CB C 13 43.482 0.060 . 1 . . . . . 22 LEU CB . 53588 1 18 . 1 . 1 2 2 LEU CG C 13 25.938 0.122 . 1 . . . . . 22 LEU CG . 53588 1 19 . 1 . 1 2 2 LEU CD1 C 13 25.732 0.016 . 2 . . . . . 22 LEU CD1 . 53588 1 20 . 1 . 1 2 2 LEU CD2 C 13 23.874 0.036 . 2 . . . . . 22 LEU CD2 . 53588 1 21 . 1 . 1 2 2 LEU N N 15 123.570 0.005 . 1 . . . . . 22 LEU N . 53588 1 22 . 1 . 1 3 3 THR H H 1 8.116 0.001 . 1 . . . . . 23 THR H . 53588 1 23 . 1 . 1 3 3 THR HA H 1 4.592 0.002 . 1 . . . . . 23 THR HA . 53588 1 24 . 1 . 1 3 3 THR HB H 1 4.592 0.000 . 1 . . . . . 23 THR HB . 53588 1 25 . 1 . 1 3 3 THR HG21 H 1 1.294 0.005 . 1 . . . . . 23 THR HG21 . 53588 1 26 . 1 . 1 3 3 THR HG22 H 1 1.294 0.005 . 1 . . . . . 23 THR HG22 . 53588 1 27 . 1 . 1 3 3 THR HG23 H 1 1.294 0.005 . 1 . . . . . 23 THR HG23 . 53588 1 28 . 1 . 1 3 3 THR C C 13 175.058 0.000 . 1 . . . . . 23 THR C . 53588 1 29 . 1 . 1 3 3 THR CA C 13 59.948 0.021 . 1 . . . . . 23 THR CA . 53588 1 30 . 1 . 1 3 3 THR CB C 13 71.596 0.031 . 1 . . . . . 23 THR CB . 53588 1 31 . 1 . 1 3 3 THR CG2 C 13 21.915 0.044 . 1 . . . . . 23 THR CG2 . 53588 1 32 . 1 . 1 3 3 THR N N 15 116.084 0.005 . 1 . . . . . 23 THR N . 53588 1 33 . 1 . 1 4 4 LEU H H 1 8.830 0.002 . 1 . . . . . 24 LEU H . 53588 1 34 . 1 . 1 4 4 LEU HA H 1 3.936 0.006 . 1 . . . . . 24 LEU HA . 53588 1 35 . 1 . 1 4 4 LEU HB2 H 1 1.852 0.004 . 2 . . . . . 24 LEU HB2 . 53588 1 36 . 1 . 1 4 4 LEU HB3 H 1 1.314 0.009 . 2 . . . . . 24 LEU HB3 . 53588 1 37 . 1 . 1 4 4 LEU HG H 1 1.275 0.005 . 1 . . . . . 24 LEU HG . 53588 1 38 . 1 . 1 4 4 LEU HD11 H 1 0.642 0.004 . 2 . . . . . 24 LEU HD11 . 53588 1 39 . 1 . 1 4 4 LEU HD12 H 1 0.642 0.004 . 2 . . . . . 24 LEU HD12 . 53588 1 40 . 1 . 1 4 4 LEU HD13 H 1 0.642 0.004 . 2 . . . . . 24 LEU HD13 . 53588 1 41 . 1 . 1 4 4 LEU HD21 H 1 0.831 0.009 . 2 . . . . . 24 LEU HD21 . 53588 1 42 . 1 . 1 4 4 LEU HD22 H 1 0.831 0.009 . 2 . . . . . 24 LEU HD22 . 53588 1 43 . 1 . 1 4 4 LEU HD23 H 1 0.831 0.009 . 2 . . . . . 24 LEU HD23 . 53588 1 44 . 1 . 1 4 4 LEU C C 13 177.785 0.000 . 1 . . . . . 24 LEU C . 53588 1 45 . 1 . 1 4 4 LEU CA C 13 58.447 0.029 . 1 . . . . . 24 LEU CA . 53588 1 46 . 1 . 1 4 4 LEU CB C 13 41.097 0.036 . 1 . . . . . 24 LEU CB . 53588 1 47 . 1 . 1 4 4 LEU CG C 13 27.317 0.020 . 1 . . . . . 24 LEU CG . 53588 1 48 . 1 . 1 4 4 LEU CD1 C 13 26.208 0.018 . 2 . . . . . 24 LEU CD1 . 53588 1 49 . 1 . 1 4 4 LEU CD2 C 13 23.923 0.028 . 2 . . . . . 24 LEU CD2 . 53588 1 50 . 1 . 1 4 4 LEU N N 15 122.850 0.009 . 1 . . . . . 24 LEU N . 53588 1 51 . 1 . 1 5 5 ASP H H 1 8.594 0.002 . 1 . . . . . 25 ASP H . 53588 1 52 . 1 . 1 5 5 ASP HA H 1 4.405 0.003 . 1 . . . . . 25 ASP HA . 53588 1 53 . 1 . 1 5 5 ASP HB2 H 1 2.596 0.002 . 2 . . . . . 25 ASP HB2 . 53588 1 54 . 1 . 1 5 5 ASP HB3 H 1 2.702 0.002 . 2 . . . . . 25 ASP HB3 . 53588 1 55 . 1 . 1 5 5 ASP C C 13 179.619 0.000 . 1 . . . . . 25 ASP C . 53588 1 56 . 1 . 1 5 5 ASP CA C 13 57.511 0.088 . 1 . . . . . 25 ASP CA . 53588 1 57 . 1 . 1 5 5 ASP CB C 13 41.169 0.030 . 1 . . . . . 25 ASP CB . 53588 1 58 . 1 . 1 5 5 ASP N N 15 117.225 0.010 . 1 . . . . . 25 ASP N . 53588 1 59 . 1 . 1 6 6 GLU H H 1 7.754 0.003 . 1 . . . . . 26 GLU H . 53588 1 60 . 1 . 1 6 6 GLU HA H 1 4.016 0.002 . 1 . . . . . 26 GLU HA . 53588 1 61 . 1 . 1 6 6 GLU HB2 H 1 2.206 0.001 . 2 . . . . . 26 GLU HB2 . 53588 1 62 . 1 . 1 6 6 GLU HB3 H 1 1.906 0.003 . 2 . . . . . 26 GLU HB3 . 53588 1 63 . 1 . 1 6 6 GLU HG2 H 1 2.204 0.005 . 1 . . . . . 26 GLU HG2 . 53588 1 64 . 1 . 1 6 6 GLU C C 13 178.192 0.000 . 1 . . . . . 26 GLU C . 53588 1 65 . 1 . 1 6 6 GLU CA C 13 59.118 0.015 . 1 . . . . . 26 GLU CA . 53588 1 66 . 1 . 1 6 6 GLU CB C 13 30.379 0.117 . 1 . . . . . 26 GLU CB . 53588 1 67 . 1 . 1 6 6 GLU CG C 13 36.828 0.105 . 1 . . . . . 26 GLU CG . 53588 1 68 . 1 . 1 6 6 GLU N N 15 120.640 0.043 . 1 . . . . . 26 GLU N . 53588 1 69 . 1 . 1 7 7 ALA H H 1 8.622 0.003 . 1 . . . . . 27 ALA H . 53588 1 70 . 1 . 1 7 7 ALA HA H 1 3.818 0.002 . 1 . . . . . 27 ALA HA . 53588 1 71 . 1 . 1 7 7 ALA HB1 H 1 1.420 0.003 . 1 . . . . . 27 ALA HB1 . 53588 1 72 . 1 . 1 7 7 ALA HB2 H 1 1.420 0.003 . 1 . . . . . 27 ALA HB2 . 53588 1 73 . 1 . 1 7 7 ALA HB3 H 1 1.420 0.003 . 1 . . . . . 27 ALA HB3 . 53588 1 74 . 1 . 1 7 7 ALA C C 13 180.387 0.000 . 1 . . . . . 27 ALA C . 53588 1 75 . 1 . 1 7 7 ALA CA C 13 55.584 0.017 . 1 . . . . . 27 ALA CA . 53588 1 76 . 1 . 1 7 7 ALA CB C 13 19.110 0.010 . 1 . . . . . 27 ALA CB . 53588 1 77 . 1 . 1 7 7 ALA N N 15 120.970 0.012 . 1 . . . . . 27 ALA N . 53588 1 78 . 1 . 1 8 8 ARG H H 1 8.774 0.003 . 1 . . . . . 28 ARG H . 53588 1 79 . 1 . 1 8 8 ARG HA H 1 4.244 0.001 . 1 . . . . . 28 ARG HA . 53588 1 80 . 1 . 1 8 8 ARG C C 13 181.045 0.000 . 1 . . . . . 28 ARG C . 53588 1 81 . 1 . 1 8 8 ARG CA C 13 59.878 0.011 . 1 . . . . . 28 ARG CA . 53588 1 82 . 1 . 1 8 8 ARG CB C 13 31.247 0.000 . 1 . . . . . 28 ARG CB . 53588 1 83 . 1 . 1 8 8 ARG N N 15 118.405 0.003 . 1 . . . . . 28 ARG N . 53588 1 84 . 1 . 1 9 9 THR H H 1 8.553 0.002 . 1 . . . . . 29 THR H . 53588 1 85 . 1 . 1 9 9 THR HA H 1 3.987 0.002 . 1 . . . . . 29 THR HA . 53588 1 86 . 1 . 1 9 9 THR HB H 1 4.328 0.007 . 1 . . . . . 29 THR HB . 53588 1 87 . 1 . 1 9 9 THR HG21 H 1 1.315 0.005 . 1 . . . . . 29 THR HG21 . 53588 1 88 . 1 . 1 9 9 THR HG22 H 1 1.315 0.005 . 1 . . . . . 29 THR HG22 . 53588 1 89 . 1 . 1 9 9 THR HG23 H 1 1.315 0.005 . 1 . . . . . 29 THR HG23 . 53588 1 90 . 1 . 1 9 9 THR C C 13 176.414 0.000 . 1 . . . . . 29 THR C . 53588 1 91 . 1 . 1 9 9 THR CA C 13 67.101 0.066 . 1 . . . . . 29 THR CA . 53588 1 92 . 1 . 1 9 9 THR CB C 13 68.772 0.030 . 1 . . . . . 29 THR CB . 53588 1 93 . 1 . 1 9 9 THR CG2 C 13 21.771 0.005 . 1 . . . . . 29 THR CG2 . 53588 1 94 . 1 . 1 9 9 THR N N 15 120.225 0.013 . 1 . . . . . 29 THR N . 53588 1 95 . 1 . 1 10 10 GLN H H 1 8.395 0.003 . 1 . . . . . 30 GLN H . 53588 1 96 . 1 . 1 10 10 GLN HA H 1 4.321 0.008 . 1 . . . . . 30 GLN HA . 53588 1 97 . 1 . 1 10 10 GLN HB2 H 1 1.780 0.001 . 1 . . . . . 30 GLN HB2 . 53588 1 98 . 1 . 1 10 10 GLN HG2 H 1 2.709 0.008 . 2 . . . . . 30 GLN HG2 . 53588 1 99 . 1 . 1 10 10 GLN HG3 H 1 2.488 0.000 . 2 . . . . . 30 GLN HG3 . 53588 1 100 . 1 . 1 10 10 GLN HE21 H 1 6.979 0.002 . 1 . . . . . 30 GLN HE21 . 53588 1 101 . 1 . 1 10 10 GLN HE22 H 1 7.603 0.002 . 1 . . . . . 30 GLN HE22 . 53588 1 102 . 1 . 1 10 10 GLN C C 13 176.352 0.000 . 1 . . . . . 30 GLN C . 53588 1 103 . 1 . 1 10 10 GLN CA C 13 56.217 0.040 . 1 . . . . . 30 GLN CA . 53588 1 104 . 1 . 1 10 10 GLN CB C 13 29.241 0.000 . 1 . . . . . 30 GLN CB . 53588 1 105 . 1 . 1 10 10 GLN CG C 13 34.123 0.038 . 1 . . . . . 30 GLN CG . 53588 1 106 . 1 . 1 10 10 GLN N N 15 117.135 0.006 . 1 . . . . . 30 GLN N . 53588 1 107 . 1 . 1 10 10 GLN NE2 N 15 112.127 0.037 . 1 . . . . . 30 GLN NE2 . 53588 1 108 . 1 . 1 11 11 GLY H H 1 7.873 0.003 . 1 . . . . . 31 GLY H . 53588 1 109 . 1 . 1 11 11 GLY HA2 H 1 4.105 0.006 . 2 . . . . . 31 GLY HA2 . 53588 1 110 . 1 . 1 11 11 GLY HA3 H 1 4.178 0.010 . 2 . . . . . 31 GLY HA3 . 53588 1 111 . 1 . 1 11 11 GLY C C 13 173.847 0.000 . 1 . . . . . 31 GLY C . 53588 1 112 . 1 . 1 11 11 GLY CA C 13 46.731 0.037 . 1 . . . . . 31 GLY CA . 53588 1 113 . 1 . 1 11 11 GLY N N 15 108.710 0.023 . 1 . . . . . 31 GLY N . 53588 1 114 . 1 . 1 12 12 ARG H H 1 8.396 0.006 . 1 . . . . . 32 ARG H . 53588 1 115 . 1 . 1 12 12 ARG HA H 1 4.015 0.007 . 1 . . . . . 32 ARG HA . 53588 1 116 . 1 . 1 12 12 ARG HB2 H 1 2.482 0.011 . 2 . . . . . 32 ARG HB2 . 53588 1 117 . 1 . 1 12 12 ARG HB3 H 1 1.547 0.000 . 2 . . . . . 32 ARG HB3 . 53588 1 118 . 1 . 1 12 12 ARG C C 13 175.917 0.000 . 1 . . . . . 32 ARG C . 53588 1 119 . 1 . 1 12 12 ARG CA C 13 57.643 0.038 . 1 . . . . . 32 ARG CA . 53588 1 120 . 1 . 1 12 12 ARG CB C 13 31.950 0.090 . 1 . . . . . 32 ARG CB . 53588 1 121 . 1 . 1 12 12 ARG CG C 13 27.519 0.000 . 1 . . . . . 32 ARG CG . 53588 1 122 . 1 . 1 12 12 ARG N N 15 114.627 0.074 . 1 . . . . . 32 ARG N . 53588 1 123 . 1 . 1 13 13 VAL H H 1 7.099 0.002 . 1 . . . . . 33 VAL H . 53588 1 124 . 1 . 1 13 13 VAL HA H 1 5.170 0.005 . 1 . . . . . 33 VAL HA . 53588 1 125 . 1 . 1 13 13 VAL HB H 1 1.980 0.004 . 1 . . . . . 33 VAL HB . 53588 1 126 . 1 . 1 13 13 VAL HG11 H 1 0.551 0.000 . 2 . . . . . 33 VAL HG11 . 53588 1 127 . 1 . 1 13 13 VAL HG12 H 1 0.551 0.000 . 2 . . . . . 33 VAL HG12 . 53588 1 128 . 1 . 1 13 13 VAL HG13 H 1 0.551 0.000 . 2 . . . . . 33 VAL HG13 . 53588 1 129 . 1 . 1 13 13 VAL HG21 H 1 0.716 0.000 . 2 . . . . . 33 VAL HG21 . 53588 1 130 . 1 . 1 13 13 VAL HG22 H 1 0.716 0.000 . 2 . . . . . 33 VAL HG22 . 53588 1 131 . 1 . 1 13 13 VAL HG23 H 1 0.716 0.000 . 2 . . . . . 33 VAL HG23 . 53588 1 132 . 1 . 1 13 13 VAL C C 13 172.853 0.000 . 1 . . . . . 33 VAL C . 53588 1 133 . 1 . 1 13 13 VAL CA C 13 57.059 0.004 . 1 . . . . . 33 VAL CA . 53588 1 134 . 1 . 1 13 13 VAL CB C 13 35.469 0.048 . 1 . . . . . 33 VAL CB . 53588 1 135 . 1 . 1 13 13 VAL CG1 C 13 19.362 0.000 . 2 . . . . . 33 VAL CG1 . 53588 1 136 . 1 . 1 13 13 VAL CG2 C 13 23.743 0.000 . 2 . . . . . 33 VAL CG2 . 53588 1 137 . 1 . 1 13 13 VAL N N 15 107.024 0.026 . 1 . . . . . 33 VAL N . 53588 1 138 . 1 . 1 14 14 GLY H H 1 8.368 0.003 . 1 . . . . . 34 GLY H . 53588 1 139 . 1 . 1 14 14 GLY HA2 H 1 5.028 0.003 . 2 . . . . . 34 GLY HA2 . 53588 1 140 . 1 . 1 14 14 GLY HA3 H 1 3.703 0.005 . 2 . . . . . 34 GLY HA3 . 53588 1 141 . 1 . 1 14 14 GLY C C 13 171.963 0.000 . 1 . . . . . 34 GLY C . 53588 1 142 . 1 . 1 14 14 GLY CA C 13 44.992 0.019 . 1 . . . . . 34 GLY CA . 53588 1 143 . 1 . 1 14 14 GLY N N 15 107.178 0.009 . 1 . . . . . 34 GLY N . 53588 1 144 . 1 . 1 15 15 GLU H H 1 7.795 0.003 . 1 . . . . . 35 GLU H . 53588 1 145 . 1 . 1 15 15 GLU HA H 1 4.963 0.007 . 1 . . . . . 35 GLU HA . 53588 1 146 . 1 . 1 15 15 GLU HB2 H 1 1.635 0.007 . 2 . . . . . 35 GLU HB2 . 53588 1 147 . 1 . 1 15 15 GLU HB3 H 1 1.916 0.001 . 2 . . . . . 35 GLU HB3 . 53588 1 148 . 1 . 1 15 15 GLU C C 13 176.083 0.000 . 1 . . . . . 35 GLU C . 53588 1 149 . 1 . 1 15 15 GLU CA C 13 55.504 0.051 . 1 . . . . . 35 GLU CA . 53588 1 150 . 1 . 1 15 15 GLU CB C 13 31.946 0.052 . 1 . . . . . 35 GLU CB . 53588 1 151 . 1 . 1 15 15 GLU CG C 13 33.883 0.000 . 1 . . . . . 35 GLU CG . 53588 1 152 . 1 . 1 15 15 GLU N N 15 120.201 0.017 . 1 . . . . . 35 GLU N . 53588 1 153 . 1 . 1 16 16 THR H H 1 7.658 0.004 . 1 . . . . . 36 THR H . 53588 1 154 . 1 . 1 16 16 THR HA H 1 4.847 0.002 . 1 . . . . . 36 THR HA . 53588 1 155 . 1 . 1 16 16 THR HB H 1 3.852 0.002 . 1 . . . . . 36 THR HB . 53588 1 156 . 1 . 1 16 16 THR HG21 H 1 1.308 0.000 . 1 . . . . . 36 THR HG21 . 53588 1 157 . 1 . 1 16 16 THR HG22 H 1 1.308 0.000 . 1 . . . . . 36 THR HG22 . 53588 1 158 . 1 . 1 16 16 THR HG23 H 1 1.308 0.000 . 1 . . . . . 36 THR HG23 . 53588 1 159 . 1 . 1 16 16 THR C C 13 176.704 0.000 . 1 . . . . . 36 THR C . 53588 1 160 . 1 . 1 16 16 THR CA C 13 59.989 0.014 . 1 . . . . . 36 THR CA . 53588 1 161 . 1 . 1 16 16 THR CB C 13 74.089 0.031 . 1 . . . . . 36 THR CB . 53588 1 162 . 1 . 1 16 16 THR CG2 C 13 22.335 0.007 . 1 . . . . . 36 THR CG2 . 53588 1 163 . 1 . 1 16 16 THR N N 15 107.253 0.011 . 1 . . . . . 36 THR N . 53588 1 164 . 1 . 1 17 17 PHE H H 1 8.195 0.004 . 1 . . . . . 37 PHE H . 53588 1 165 . 1 . 1 17 17 PHE HA H 1 4.011 0.006 . 1 . . . . . 37 PHE HA . 53588 1 166 . 1 . 1 17 17 PHE HB2 H 1 3.028 0.005 . 2 . . . . . 37 PHE HB2 . 53588 1 167 . 1 . 1 17 17 PHE HB3 H 1 2.986 0.002 . 2 . . . . . 37 PHE HB3 . 53588 1 168 . 1 . 1 17 17 PHE C C 13 174.157 0.000 . 1 . . . . . 37 PHE C . 53588 1 169 . 1 . 1 17 17 PHE CA C 13 59.052 0.063 . 1 . . . . . 37 PHE CA . 53588 1 170 . 1 . 1 17 17 PHE CB C 13 37.939 0.015 . 1 . . . . . 37 PHE CB . 53588 1 171 . 1 . 1 17 17 PHE N N 15 116.462 0.019 . 1 . . . . . 37 PHE N . 53588 1 172 . 1 . 1 18 18 TYR H H 1 6.540 0.003 . 1 . . . . . 38 TYR H . 53588 1 173 . 1 . 1 18 18 TYR HA H 1 4.458 0.007 . 1 . . . . . 38 TYR HA . 53588 1 174 . 1 . 1 18 18 TYR HB2 H 1 3.196 0.003 . 2 . . . . . 38 TYR HB2 . 53588 1 175 . 1 . 1 18 18 TYR HB3 H 1 2.519 0.002 . 2 . . . . . 38 TYR HB3 . 53588 1 176 . 1 . 1 18 18 TYR C C 13 174.882 0.000 . 1 . . . . . 38 TYR C . 53588 1 177 . 1 . 1 18 18 TYR CA C 13 56.443 0.058 . 1 . . . . . 38 TYR CA . 53588 1 178 . 1 . 1 18 18 TYR CB C 13 37.083 0.042 . 1 . . . . . 38 TYR CB . 53588 1 179 . 1 . 1 18 18 TYR N N 15 112.825 0.025 . 1 . . . . . 38 TYR N . 53588 1 180 . 1 . 1 19 19 GLY H H 1 6.839 0.004 . 1 . . . . . 39 GLY H . 53588 1 181 . 1 . 1 19 19 GLY HA2 H 1 3.409 0.004 . 2 . . . . . 39 GLY HA2 . 53588 1 182 . 1 . 1 19 19 GLY HA3 H 1 4.030 0.007 . 2 . . . . . 39 GLY HA3 . 53588 1 183 . 1 . 1 19 19 GLY C C 13 174.635 0.000 . 1 . . . . . 39 GLY C . 53588 1 184 . 1 . 1 19 19 GLY CA C 13 46.408 0.068 . 1 . . . . . 39 GLY CA . 53588 1 185 . 1 . 1 19 19 GLY N N 15 103.313 0.016 . 1 . . . . . 39 GLY N . 53588 1 186 . 1 . 1 20 20 TYR H H 1 6.338 0.003 . 1 . . . . . 40 TYR H . 53588 1 187 . 1 . 1 20 20 TYR HA H 1 5.077 0.005 . 1 . . . . . 40 TYR HA . 53588 1 188 . 1 . 1 20 20 TYR HB2 H 1 3.244 0.006 . 2 . . . . . 40 TYR HB2 . 53588 1 189 . 1 . 1 20 20 TYR HB3 H 1 2.452 0.010 . 2 . . . . . 40 TYR HB3 . 53588 1 190 . 1 . 1 20 20 TYR C C 13 174.348 0.000 . 1 . . . . . 40 TYR C . 53588 1 191 . 1 . 1 20 20 TYR CA C 13 56.634 0.036 . 1 . . . . . 40 TYR CA . 53588 1 192 . 1 . 1 20 20 TYR CB C 13 41.363 0.029 . 1 . . . . . 40 TYR CB . 53588 1 193 . 1 . 1 20 20 TYR N N 15 116.677 0.009 . 1 . . . . . 40 TYR N . 53588 1 194 . 1 . 1 21 21 LEU H H 1 9.664 0.005 . 1 . . . . . 41 LEU H . 53588 1 195 . 1 . 1 21 21 LEU HA H 1 4.902 0.004 . 1 . . . . . 41 LEU HA . 53588 1 196 . 1 . 1 21 21 LEU HB2 H 1 1.885 0.002 . 2 . . . . . 41 LEU HB2 . 53588 1 197 . 1 . 1 21 21 LEU HB3 H 1 1.182 0.003 . 2 . . . . . 41 LEU HB3 . 53588 1 198 . 1 . 1 21 21 LEU HG H 1 1.808 0.004 . 1 . . . . . 41 LEU HG . 53588 1 199 . 1 . 1 21 21 LEU HD11 H 1 0.817 0.007 . 2 . . . . . 41 LEU HD11 . 53588 1 200 . 1 . 1 21 21 LEU HD12 H 1 0.817 0.007 . 2 . . . . . 41 LEU HD12 . 53588 1 201 . 1 . 1 21 21 LEU HD13 H 1 0.817 0.007 . 2 . . . . . 41 LEU HD13 . 53588 1 202 . 1 . 1 21 21 LEU HD21 H 1 0.776 0.008 . 2 . . . . . 41 LEU HD21 . 53588 1 203 . 1 . 1 21 21 LEU HD22 H 1 0.776 0.008 . 2 . . . . . 41 LEU HD22 . 53588 1 204 . 1 . 1 21 21 LEU HD23 H 1 0.776 0.008 . 2 . . . . . 41 LEU HD23 . 53588 1 205 . 1 . 1 21 21 LEU C C 13 178.460 0.000 . 1 . . . . . 41 LEU C . 53588 1 206 . 1 . 1 21 21 LEU CA C 13 54.559 0.054 . 1 . . . . . 41 LEU CA . 53588 1 207 . 1 . 1 21 21 LEU CB C 13 46.725 0.039 . 1 . . . . . 41 LEU CB . 53588 1 208 . 1 . 1 21 21 LEU CG C 13 26.685 0.000 . 1 . . . . . 41 LEU CG . 53588 1 209 . 1 . 1 21 21 LEU CD1 C 13 23.083 0.018 . 2 . . . . . 41 LEU CD1 . 53588 1 210 . 1 . 1 21 21 LEU CD2 C 13 27.563 0.020 . 2 . . . . . 41 LEU CD2 . 53588 1 211 . 1 . 1 21 21 LEU N N 15 122.465 0.037 . 1 . . . . . 41 LEU N . 53588 1 212 . 1 . 1 22 22 VAL H H 1 8.468 0.001 . 1 . . . . . 42 VAL H . 53588 1 213 . 1 . 1 22 22 VAL HA H 1 4.180 0.003 . 1 . . . . . 42 VAL HA . 53588 1 214 . 1 . 1 22 22 VAL HB H 1 1.871 0.009 . 1 . . . . . 42 VAL HB . 53588 1 215 . 1 . 1 22 22 VAL HG11 H 1 0.883 0.004 . 2 . . . . . 42 VAL HG11 . 53588 1 216 . 1 . 1 22 22 VAL HG12 H 1 0.883 0.004 . 2 . . . . . 42 VAL HG12 . 53588 1 217 . 1 . 1 22 22 VAL HG13 H 1 0.883 0.004 . 2 . . . . . 42 VAL HG13 . 53588 1 218 . 1 . 1 22 22 VAL HG21 H 1 1.147 0.008 . 2 . . . . . 42 VAL HG21 . 53588 1 219 . 1 . 1 22 22 VAL HG22 H 1 1.147 0.008 . 2 . . . . . 42 VAL HG22 . 53588 1 220 . 1 . 1 22 22 VAL HG23 H 1 1.147 0.008 . 2 . . . . . 42 VAL HG23 . 53588 1 221 . 1 . 1 22 22 VAL C C 13 175.104 0.000 . 1 . . . . . 42 VAL C . 53588 1 222 . 1 . 1 22 22 VAL CA C 13 61.300 0.059 . 1 . . . . . 42 VAL CA . 53588 1 223 . 1 . 1 22 22 VAL CB C 13 36.202 0.109 . 1 . . . . . 42 VAL CB . 53588 1 224 . 1 . 1 22 22 VAL CG1 C 13 21.178 0.065 . 2 . . . . . 42 VAL CG1 . 53588 1 225 . 1 . 1 22 22 VAL CG2 C 13 23.363 0.077 . 2 . . . . . 42 VAL CG2 . 53588 1 226 . 1 . 1 22 22 VAL N N 15 120.204 0.004 . 1 . . . . . 42 VAL N . 53588 1 227 . 1 . 1 23 23 ALA H H 1 8.903 0.002 . 1 . . . . . 43 ALA H . 53588 1 228 . 1 . 1 23 23 ALA HA H 1 4.255 0.002 . 1 . . . . . 43 ALA HA . 53588 1 229 . 1 . 1 23 23 ALA HB1 H 1 1.376 0.001 . 1 . . . . . 43 ALA HB1 . 53588 1 230 . 1 . 1 23 23 ALA HB2 H 1 1.376 0.001 . 1 . . . . . 43 ALA HB2 . 53588 1 231 . 1 . 1 23 23 ALA HB3 H 1 1.376 0.001 . 1 . . . . . 43 ALA HB3 . 53588 1 232 . 1 . 1 23 23 ALA C C 13 175.511 0.000 . 1 . . . . . 43 ALA C . 53588 1 233 . 1 . 1 23 23 ALA CA C 13 52.129 0.031 . 1 . . . . . 43 ALA CA . 53588 1 234 . 1 . 1 23 23 ALA CB C 13 17.915 0.023 . 1 . . . . . 43 ALA CB . 53588 1 235 . 1 . 1 23 23 ALA N N 15 128.139 0.002 . 1 . . . . . 43 ALA N . 53588 1 236 . 1 . 1 24 24 LEU H H 1 8.316 0.003 . 1 . . . . . 44 LEU H . 53588 1 237 . 1 . 1 24 24 LEU HA H 1 3.934 0.006 . 1 . . . . . 44 LEU HA . 53588 1 238 . 1 . 1 24 24 LEU HB2 H 1 1.140 0.004 . 2 . . . . . 44 LEU HB2 . 53588 1 239 . 1 . 1 24 24 LEU HB3 H 1 0.880 0.008 . 2 . . . . . 44 LEU HB3 . 53588 1 240 . 1 . 1 24 24 LEU HG H 1 0.681 0.008 . 1 . . . . . 44 LEU HG . 53588 1 241 . 1 . 1 24 24 LEU HD11 H 1 -0.742 0.005 . 2 . . . . . 44 LEU HD11 . 53588 1 242 . 1 . 1 24 24 LEU HD12 H 1 -0.742 0.005 . 2 . . . . . 44 LEU HD12 . 53588 1 243 . 1 . 1 24 24 LEU HD13 H 1 -0.742 0.005 . 2 . . . . . 44 LEU HD13 . 53588 1 244 . 1 . 1 24 24 LEU HD21 H 1 -0.325 0.004 . 2 . . . . . 44 LEU HD21 . 53588 1 245 . 1 . 1 24 24 LEU HD22 H 1 -0.325 0.004 . 2 . . . . . 44 LEU HD22 . 53588 1 246 . 1 . 1 24 24 LEU HD23 H 1 -0.325 0.004 . 2 . . . . . 44 LEU HD23 . 53588 1 247 . 1 . 1 24 24 LEU C C 13 177.384 0.000 . 1 . . . . . 44 LEU C . 53588 1 248 . 1 . 1 24 24 LEU CA C 13 54.972 0.042 . 1 . . . . . 44 LEU CA . 53588 1 249 . 1 . 1 24 24 LEU CB C 13 40.917 0.065 . 1 . . . . . 44 LEU CB . 53588 1 250 . 1 . 1 24 24 LEU CG C 13 26.670 0.020 . 1 . . . . . 44 LEU CG . 53588 1 251 . 1 . 1 24 24 LEU CD1 C 13 19.823 0.031 . 2 . . . . . 44 LEU CD1 . 53588 1 252 . 1 . 1 24 24 LEU CD2 C 13 24.510 0.002 . 2 . . . . . 44 LEU CD2 . 53588 1 253 . 1 . 1 24 24 LEU N N 15 126.197 0.010 . 1 . . . . . 44 LEU N . 53588 1 254 . 1 . 1 25 25 LYS H H 1 7.383 0.002 . 1 . . . . . 45 LYS H . 53588 1 255 . 1 . 1 25 25 LYS HA H 1 4.619 0.008 . 1 . . . . . 45 LYS HA . 53588 1 256 . 1 . 1 25 25 LYS HB2 H 1 2.072 0.005 . 2 . . . . . 45 LYS HB2 . 53588 1 257 . 1 . 1 25 25 LYS HB3 H 1 1.674 0.007 . 2 . . . . . 45 LYS HB3 . 53588 1 258 . 1 . 1 25 25 LYS HG2 H 1 1.372 0.000 . 2 . . . . . 45 LYS HG2 . 53588 1 259 . 1 . 1 25 25 LYS HG3 H 1 1.457 0.000 . 2 . . . . . 45 LYS HG3 . 53588 1 260 . 1 . 1 25 25 LYS C C 13 176.041 0.000 . 1 . . . . . 45 LYS C . 53588 1 261 . 1 . 1 25 25 LYS CA C 13 54.053 0.111 . 1 . . . . . 45 LYS CA . 53588 1 262 . 1 . 1 25 25 LYS CB C 13 35.000 0.078 . 1 . . . . . 45 LYS CB . 53588 1 263 . 1 . 1 25 25 LYS CG C 13 25.115 0.000 . 1 . . . . . 45 LYS CG . 53588 1 264 . 1 . 1 25 25 LYS N N 15 118.655 0.004 . 1 . . . . . 45 LYS N . 53588 1 265 . 1 . 1 26 26 THR H H 1 8.115 0.002 . 1 . . . . . 46 THR H . 53588 1 266 . 1 . 1 26 26 THR HA H 1 4.412 0.006 . 1 . . . . . 46 THR HA . 53588 1 267 . 1 . 1 26 26 THR HB H 1 4.578 0.001 . 1 . . . . . 46 THR HB . 53588 1 268 . 1 . 1 26 26 THR HG21 H 1 1.025 0.003 . 1 . . . . . 46 THR HG21 . 53588 1 269 . 1 . 1 26 26 THR HG22 H 1 1.025 0.003 . 1 . . . . . 46 THR HG22 . 53588 1 270 . 1 . 1 26 26 THR HG23 H 1 1.025 0.003 . 1 . . . . . 46 THR HG23 . 53588 1 271 . 1 . 1 26 26 THR C C 13 174.619 0.000 . 1 . . . . . 46 THR C . 53588 1 272 . 1 . 1 26 26 THR CA C 13 60.930 0.049 . 1 . . . . . 46 THR CA . 53588 1 273 . 1 . 1 26 26 THR CB C 13 68.161 0.000 . 1 . . . . . 46 THR CB . 53588 1 274 . 1 . 1 26 26 THR CG2 C 13 21.071 0.069 . 1 . . . . . 46 THR CG2 . 53588 1 275 . 1 . 1 26 26 THR N N 15 108.841 0.009 . 1 . . . . . 46 THR N . 53588 1 276 . 1 . 1 27 27 ASP H H 1 7.849 0.002 . 1 . . . . . 47 ASP H . 53588 1 277 . 1 . 1 27 27 ASP HA H 1 4.617 0.003 . 1 . . . . . 47 ASP HA . 53588 1 278 . 1 . 1 27 27 ASP HB2 H 1 2.871 0.004 . 2 . . . . . 47 ASP HB2 . 53588 1 279 . 1 . 1 27 27 ASP HB3 H 1 2.649 0.002 . 2 . . . . . 47 ASP HB3 . 53588 1 280 . 1 . 1 27 27 ASP C C 13 175.409 0.000 . 1 . . . . . 47 ASP C . 53588 1 281 . 1 . 1 27 27 ASP CA C 13 53.412 0.011 . 1 . . . . . 47 ASP CA . 53588 1 282 . 1 . 1 27 27 ASP CB C 13 42.308 0.046 . 1 . . . . . 47 ASP CB . 53588 1 283 . 1 . 1 27 27 ASP N N 15 119.643 0.002 . 1 . . . . . 47 ASP N . 53588 1 284 . 1 . 1 28 28 ALA H H 1 8.791 0.002 . 1 . . . . . 48 ALA H . 53588 1 285 . 1 . 1 28 28 ALA HA H 1 4.069 0.007 . 1 . . . . . 48 ALA HA . 53588 1 286 . 1 . 1 28 28 ALA HB1 H 1 1.452 0.011 . 1 . . . . . 48 ALA HB1 . 53588 1 287 . 1 . 1 28 28 ALA HB2 H 1 1.452 0.011 . 1 . . . . . 48 ALA HB2 . 53588 1 288 . 1 . 1 28 28 ALA HB3 H 1 1.452 0.011 . 1 . . . . . 48 ALA HB3 . 53588 1 289 . 1 . 1 28 28 ALA C C 13 180.329 0.000 . 1 . . . . . 48 ALA C . 53588 1 290 . 1 . 1 28 28 ALA CA C 13 55.381 0.061 . 1 . . . . . 48 ALA CA . 53588 1 291 . 1 . 1 28 28 ALA CB C 13 18.671 0.043 . 1 . . . . . 48 ALA CB . 53588 1 292 . 1 . 1 28 28 ALA N N 15 122.928 0.002 . 1 . . . . . 48 ALA N . 53588 1 293 . 1 . 1 29 29 GLU H H 1 8.175 0.002 . 1 . . . . . 49 GLU H . 53588 1 294 . 1 . 1 29 29 GLU HA H 1 4.039 0.002 . 1 . . . . . 49 GLU HA . 53588 1 295 . 1 . 1 29 29 GLU HB2 H 1 2.042 0.010 . 2 . . . . . 49 GLU HB2 . 53588 1 296 . 1 . 1 29 29 GLU HB3 H 1 2.058 0.000 . 2 . . . . . 49 GLU HB3 . 53588 1 297 . 1 . 1 29 29 GLU HG2 H 1 2.146 0.009 . 2 . . . . . 49 GLU HG2 . 53588 1 298 . 1 . 1 29 29 GLU HG3 H 1 2.333 0.003 . 2 . . . . . 49 GLU HG3 . 53588 1 299 . 1 . 1 29 29 GLU C C 13 179.392 0.002 . 1 . . . . . 49 GLU C . 53588 1 300 . 1 . 1 29 29 GLU CA C 13 59.788 0.115 . 1 . . . . . 49 GLU CA . 53588 1 301 . 1 . 1 29 29 GLU CB C 13 29.617 0.038 . 1 . . . . . 49 GLU CB . 53588 1 302 . 1 . 1 29 29 GLU CG C 13 37.216 0.044 . 1 . . . . . 49 GLU CG . 53588 1 303 . 1 . 1 29 29 GLU N N 15 119.498 0.055 . 1 . . . . . 49 GLU N . 53588 1 304 . 1 . 1 30 30 THR H H 1 8.607 0.004 . 1 . . . . . 50 THR H . 53588 1 305 . 1 . 1 30 30 THR HA H 1 3.457 0.003 . 1 . . . . . 50 THR HA . 53588 1 306 . 1 . 1 30 30 THR HB H 1 3.987 0.009 . 1 . . . . . 50 THR HB . 53588 1 307 . 1 . 1 30 30 THR HG21 H 1 1.174 0.001 . 1 . . . . . 50 THR HG21 . 53588 1 308 . 1 . 1 30 30 THR HG22 H 1 1.174 0.001 . 1 . . . . . 50 THR HG22 . 53588 1 309 . 1 . 1 30 30 THR HG23 H 1 1.174 0.001 . 1 . . . . . 50 THR HG23 . 53588 1 310 . 1 . 1 30 30 THR C C 13 176.225 0.000 . 1 . . . . . 50 THR C . 53588 1 311 . 1 . 1 30 30 THR CA C 13 67.593 0.019 . 1 . . . . . 50 THR CA . 53588 1 312 . 1 . 1 30 30 THR CB C 13 68.128 0.059 . 1 . . . . . 50 THR CB . 53588 1 313 . 1 . 1 30 30 THR CG2 C 13 25.232 0.008 . 1 . . . . . 50 THR CG2 . 53588 1 314 . 1 . 1 30 30 THR N N 15 121.731 0.117 . 1 . . . . . 50 THR N . 53588 1 315 . 1 . 1 31 31 GLU H H 1 8.053 0.002 . 1 . . . . . 51 GLU H . 53588 1 316 . 1 . 1 31 31 GLU HA H 1 3.714 0.003 . 1 . . . . . 51 GLU HA . 53588 1 317 . 1 . 1 31 31 GLU HB2 H 1 1.931 0.008 . 2 . . . . . 51 GLU HB2 . 53588 1 318 . 1 . 1 31 31 GLU HB3 H 1 1.913 0.012 . 2 . . . . . 51 GLU HB3 . 53588 1 319 . 1 . 1 31 31 GLU HG2 H 1 1.937 0.007 . 2 . . . . . 51 GLU HG2 . 53588 1 320 . 1 . 1 31 31 GLU HG3 H 1 2.316 0.003 . 2 . . . . . 51 GLU HG3 . 53588 1 321 . 1 . 1 31 31 GLU C C 13 179.161 0.000 . 1 . . . . . 51 GLU C . 53588 1 322 . 1 . 1 31 31 GLU CA C 13 60.606 0.030 . 1 . . . . . 51 GLU CA . 53588 1 323 . 1 . 1 31 31 GLU CB C 13 29.286 0.072 . 1 . . . . . 51 GLU CB . 53588 1 324 . 1 . 1 31 31 GLU CG C 13 36.627 0.081 . 1 . . . . . 51 GLU CG . 53588 1 325 . 1 . 1 31 31 GLU N N 15 118.575 0.004 . 1 . . . . . 51 GLU N . 53588 1 326 . 1 . 1 32 32 LYS H H 1 7.881 0.003 . 1 . . . . . 52 LYS H . 53588 1 327 . 1 . 1 32 32 LYS HA H 1 4.088 0.006 . 1 . . . . . 52 LYS HA . 53588 1 328 . 1 . 1 32 32 LYS HB2 H 1 1.927 0.007 . 2 . . . . . 52 LYS HB2 . 53588 1 329 . 1 . 1 32 32 LYS HB3 H 1 1.871 0.000 . 2 . . . . . 52 LYS HB3 . 53588 1 330 . 1 . 1 32 32 LYS C C 13 176.718 0.000 . 1 . . . . . 52 LYS C . 53588 1 331 . 1 . 1 32 32 LYS CA C 13 59.006 0.079 . 1 . . . . . 52 LYS CA . 53588 1 332 . 1 . 1 32 32 LYS CB C 13 32.369 0.000 . 1 . . . . . 52 LYS CB . 53588 1 333 . 1 . 1 32 32 LYS CG C 13 24.874 0.000 . 1 . . . . . 52 LYS CG . 53588 1 334 . 1 . 1 32 32 LYS N N 15 121.151 0.035 . 1 . . . . . 52 LYS N . 53588 1 335 . 1 . 1 33 33 LEU H H 1 7.472 0.003 . 1 . . . . . 53 LEU H . 53588 1 336 . 1 . 1 33 33 LEU HA H 1 4.217 0.002 . 1 . . . . . 53 LEU HA . 53588 1 337 . 1 . 1 33 33 LEU HB2 H 1 1.887 0.004 . 2 . . . . . 53 LEU HB2 . 53588 1 338 . 1 . 1 33 33 LEU HB3 H 1 1.596 0.008 . 2 . . . . . 53 LEU HB3 . 53588 1 339 . 1 . 1 33 33 LEU HG H 1 1.517 0.002 . 1 . . . . . 53 LEU HG . 53588 1 340 . 1 . 1 33 33 LEU HD11 H 1 0.639 0.005 . 2 . . . . . 53 LEU HD11 . 53588 1 341 . 1 . 1 33 33 LEU HD12 H 1 0.639 0.005 . 2 . . . . . 53 LEU HD12 . 53588 1 342 . 1 . 1 33 33 LEU HD13 H 1 0.639 0.005 . 2 . . . . . 53 LEU HD13 . 53588 1 343 . 1 . 1 33 33 LEU HD21 H 1 0.824 0.005 . 2 . . . . . 53 LEU HD21 . 53588 1 344 . 1 . 1 33 33 LEU HD22 H 1 0.824 0.005 . 2 . . . . . 53 LEU HD22 . 53588 1 345 . 1 . 1 33 33 LEU HD23 H 1 0.824 0.005 . 2 . . . . . 53 LEU HD23 . 53588 1 346 . 1 . 1 33 33 LEU C C 13 178.471 0.000 . 1 . . . . . 53 LEU C . 53588 1 347 . 1 . 1 33 33 LEU CA C 13 58.585 0.103 . 1 . . . . . 53 LEU CA . 53588 1 348 . 1 . 1 33 33 LEU CB C 13 41.803 0.028 . 1 . . . . . 53 LEU CB . 53588 1 349 . 1 . 1 33 33 LEU CG C 13 26.669 0.000 . 1 . . . . . 53 LEU CG . 53588 1 350 . 1 . 1 33 33 LEU CD1 C 13 26.799 0.000 . 2 . . . . . 53 LEU CD1 . 53588 1 351 . 1 . 1 33 33 LEU CD2 C 13 24.774 0.027 . 2 . . . . . 53 LEU CD2 . 53588 1 352 . 1 . 1 33 33 LEU N N 15 120.517 0.002 . 1 . . . . . 53 LEU N . 53588 1 353 . 1 . 1 34 34 VAL H H 1 8.056 0.002 . 1 . . . . . 54 VAL H . 53588 1 354 . 1 . 1 34 34 VAL HA H 1 3.287 0.005 . 1 . . . . . 54 VAL HA . 53588 1 355 . 1 . 1 34 34 VAL HB H 1 2.019 0.007 . 1 . . . . . 54 VAL HB . 53588 1 356 . 1 . 1 34 34 VAL HG11 H 1 0.829 0.003 . 2 . . . . . 54 VAL HG11 . 53588 1 357 . 1 . 1 34 34 VAL HG12 H 1 0.829 0.003 . 2 . . . . . 54 VAL HG12 . 53588 1 358 . 1 . 1 34 34 VAL HG13 H 1 0.829 0.003 . 2 . . . . . 54 VAL HG13 . 53588 1 359 . 1 . 1 34 34 VAL HG21 H 1 0.901 0.002 . 2 . . . . . 54 VAL HG21 . 53588 1 360 . 1 . 1 34 34 VAL HG22 H 1 0.901 0.002 . 2 . . . . . 54 VAL HG22 . 53588 1 361 . 1 . 1 34 34 VAL HG23 H 1 0.901 0.002 . 2 . . . . . 54 VAL HG23 . 53588 1 362 . 1 . 1 34 34 VAL C C 13 176.915 0.000 . 1 . . . . . 54 VAL C . 53588 1 363 . 1 . 1 34 34 VAL CA C 13 67.228 0.038 . 1 . . . . . 54 VAL CA . 53588 1 364 . 1 . 1 34 34 VAL CB C 13 31.859 0.090 . 1 . . . . . 54 VAL CB . 53588 1 365 . 1 . 1 34 34 VAL CG1 C 13 21.629 0.016 . 2 . . . . . 54 VAL CG1 . 53588 1 366 . 1 . 1 34 34 VAL CG2 C 13 25.560 0.046 . 2 . . . . . 54 VAL CG2 . 53588 1 367 . 1 . 1 34 34 VAL N N 15 117.094 0.015 . 1 . . . . . 54 VAL N . 53588 1 368 . 1 . 1 35 35 ALA H H 1 7.913 0.003 . 1 . . . . . 55 ALA H . 53588 1 369 . 1 . 1 35 35 ALA HA H 1 4.092 0.004 . 1 . . . . . 55 ALA HA . 53588 1 370 . 1 . 1 35 35 ALA HB1 H 1 1.503 0.015 . 1 . . . . . 55 ALA HB1 . 53588 1 371 . 1 . 1 35 35 ALA HB2 H 1 1.503 0.015 . 1 . . . . . 55 ALA HB2 . 53588 1 372 . 1 . 1 35 35 ALA HB3 H 1 1.503 0.015 . 1 . . . . . 55 ALA HB3 . 53588 1 373 . 1 . 1 35 35 ALA C C 13 181.417 0.000 . 1 . . . . . 55 ALA C . 53588 1 374 . 1 . 1 35 35 ALA CA C 13 55.117 0.054 . 1 . . . . . 55 ALA CA . 53588 1 375 . 1 . 1 35 35 ALA CB C 13 18.202 0.083 . 1 . . . . . 55 ALA CB . 53588 1 376 . 1 . 1 35 35 ALA N N 15 120.801 0.010 . 1 . . . . . 55 ALA N . 53588 1 377 . 1 . 1 36 36 ASP H H 1 8.817 0.003 . 1 . . . . . 56 ASP H . 53588 1 378 . 1 . 1 36 36 ASP HA H 1 4.402 0.004 . 1 . . . . . 56 ASP HA . 53588 1 379 . 1 . 1 36 36 ASP HB2 H 1 2.913 0.006 . 2 . . . . . 56 ASP HB2 . 53588 1 380 . 1 . 1 36 36 ASP HB3 H 1 2.648 0.003 . 2 . . . . . 56 ASP HB3 . 53588 1 381 . 1 . 1 36 36 ASP C C 13 179.862 0.000 . 1 . . . . . 56 ASP C . 53588 1 382 . 1 . 1 36 36 ASP CA C 13 57.269 0.061 . 1 . . . . . 56 ASP CA . 53588 1 383 . 1 . 1 36 36 ASP CB C 13 39.891 0.028 . 1 . . . . . 56 ASP CB . 53588 1 384 . 1 . 1 36 36 ASP N N 15 120.646 0.002 . 1 . . . . . 56 ASP N . 53588 1 385 . 1 . 1 37 37 ILE H H 1 8.892 0.001 . 1 . . . . . 57 ILE H . 53588 1 386 . 1 . 1 37 37 ILE HA H 1 3.721 0.003 . 1 . . . . . 57 ILE HA . 53588 1 387 . 1 . 1 37 37 ILE HB H 1 1.939 0.005 . 1 . . . . . 57 ILE HB . 53588 1 388 . 1 . 1 37 37 ILE HG12 H 1 1.747 0.002 . 2 . . . . . 57 ILE HG12 . 53588 1 389 . 1 . 1 37 37 ILE HG13 H 1 1.319 0.008 . 2 . . . . . 57 ILE HG13 . 53588 1 390 . 1 . 1 37 37 ILE HG21 H 1 0.840 0.005 . 1 . . . . . 57 ILE HG21 . 53588 1 391 . 1 . 1 37 37 ILE HG22 H 1 0.840 0.005 . 1 . . . . . 57 ILE HG22 . 53588 1 392 . 1 . 1 37 37 ILE HG23 H 1 0.840 0.005 . 1 . . . . . 57 ILE HG23 . 53588 1 393 . 1 . 1 37 37 ILE HD11 H 1 0.852 0.003 . 1 . . . . . 57 ILE HD11 . 53588 1 394 . 1 . 1 37 37 ILE HD12 H 1 0.852 0.003 . 1 . . . . . 57 ILE HD12 . 53588 1 395 . 1 . 1 37 37 ILE HD13 H 1 0.852 0.003 . 1 . . . . . 57 ILE HD13 . 53588 1 396 . 1 . 1 37 37 ILE C C 13 179.029 0.000 . 1 . . . . . 57 ILE C . 53588 1 397 . 1 . 1 37 37 ILE CA C 13 64.791 0.034 . 1 . . . . . 57 ILE CA . 53588 1 398 . 1 . 1 37 37 ILE CB C 13 36.812 0.193 . 1 . . . . . 57 ILE CB . 53588 1 399 . 1 . 1 37 37 ILE CG1 C 13 29.364 0.055 . 1 . . . . . 57 ILE CG1 . 53588 1 400 . 1 . 1 37 37 ILE CG2 C 13 18.029 0.045 . 1 . . . . . 57 ILE CG2 . 53588 1 401 . 1 . 1 37 37 ILE CD1 C 13 13.483 0.031 . 1 . . . . . 57 ILE CD1 . 53588 1 402 . 1 . 1 37 37 ILE N N 15 121.562 0.012 . 1 . . . . . 57 ILE N . 53588 1 403 . 1 . 1 38 38 ASN H H 1 8.925 0.002 . 1 . . . . . 58 ASN H . 53588 1 404 . 1 . 1 38 38 ASN HA H 1 4.722 0.005 . 1 . . . . . 58 ASN HA . 53588 1 405 . 1 . 1 38 38 ASN HB2 H 1 3.172 0.003 . 2 . . . . . 58 ASN HB2 . 53588 1 406 . 1 . 1 38 38 ASN HB3 H 1 2.661 0.004 . 2 . . . . . 58 ASN HB3 . 53588 1 407 . 1 . 1 38 38 ASN HD21 H 1 7.486 0.000 . 1 . . . . . 58 ASN HD21 . 53588 1 408 . 1 . 1 38 38 ASN HD22 H 1 7.953 0.000 . 1 . . . . . 58 ASN HD22 . 53588 1 409 . 1 . 1 38 38 ASN C C 13 178.701 0.000 . 1 . . . . . 58 ASN C . 53588 1 410 . 1 . 1 38 38 ASN CA C 13 55.933 0.084 . 1 . . . . . 58 ASN CA . 53588 1 411 . 1 . 1 38 38 ASN CB C 13 36.578 0.009 . 1 . . . . . 58 ASN CB . 53588 1 412 . 1 . 1 38 38 ASN N N 15 119.245 0.021 . 1 . . . . . 58 ASN N . 53588 1 413 . 1 . 1 38 38 ASN ND2 N 15 110.307 0.003 . 1 . . . . . 58 ASN ND2 . 53588 1 414 . 1 . 1 39 39 ALA H H 1 7.921 0.003 . 1 . . . . . 59 ALA H . 53588 1 415 . 1 . 1 39 39 ALA HA H 1 4.232 0.005 . 1 . . . . . 59 ALA HA . 53588 1 416 . 1 . 1 39 39 ALA HB1 H 1 1.595 0.004 . 1 . . . . . 59 ALA HB1 . 53588 1 417 . 1 . 1 39 39 ALA HB2 H 1 1.595 0.004 . 1 . . . . . 59 ALA HB2 . 53588 1 418 . 1 . 1 39 39 ALA HB3 H 1 1.595 0.004 . 1 . . . . . 59 ALA HB3 . 53588 1 419 . 1 . 1 39 39 ALA C C 13 181.045 0.000 . 1 . . . . . 59 ALA C . 53588 1 420 . 1 . 1 39 39 ALA CA C 13 55.587 0.036 . 1 . . . . . 59 ALA CA . 53588 1 421 . 1 . 1 39 39 ALA CB C 13 17.948 0.055 . 1 . . . . . 59 ALA CB . 53588 1 422 . 1 . 1 39 39 ALA N N 15 122.855 0.017 . 1 . . . . . 59 ALA N . 53588 1 423 . 1 . 1 40 40 GLU H H 1 7.463 0.002 . 1 . . . . . 60 GLU H . 53588 1 424 . 1 . 1 40 40 GLU HA H 1 4.275 0.005 . 1 . . . . . 60 GLU HA . 53588 1 425 . 1 . 1 40 40 GLU HB2 H 1 2.073 0.010 . 2 . . . . . 60 GLU HB2 . 53588 1 426 . 1 . 1 40 40 GLU HB3 H 1 2.097 0.021 . 2 . . . . . 60 GLU HB3 . 53588 1 427 . 1 . 1 40 40 GLU HG2 H 1 2.394 0.012 . 2 . . . . . 60 GLU HG2 . 53588 1 428 . 1 . 1 40 40 GLU HG3 H 1 2.342 0.031 . 2 . . . . . 60 GLU HG3 . 53588 1 429 . 1 . 1 40 40 GLU C C 13 180.248 0.000 . 1 . . . . . 60 GLU C . 53588 1 430 . 1 . 1 40 40 GLU CA C 13 58.864 0.026 . 1 . . . . . 60 GLU CA . 53588 1 431 . 1 . 1 40 40 GLU CB C 13 30.732 0.034 . 1 . . . . . 60 GLU CB . 53588 1 432 . 1 . 1 40 40 GLU CG C 13 36.386 0.026 . 1 . . . . . 60 GLU CG . 53588 1 433 . 1 . 1 40 40 GLU N N 15 119.975 0.076 . 1 . . . . . 60 GLU N . 53588 1 434 . 1 . 1 41 41 ARG H H 1 9.501 0.003 . 1 . . . . . 61 ARG H . 53588 1 435 . 1 . 1 41 41 ARG HA H 1 3.444 0.001 . 1 . . . . . 61 ARG HA . 53588 1 436 . 1 . 1 41 41 ARG C C 13 176.432 0.000 . 1 . . . . . 61 ARG C . 53588 1 437 . 1 . 1 41 41 ARG CA C 13 60.962 0.010 . 1 . . . . . 61 ARG CA . 53588 1 438 . 1 . 1 41 41 ARG CB C 13 30.950 0.000 . 1 . . . . . 61 ARG CB . 53588 1 439 . 1 . 1 41 41 ARG CG C 13 27.708 0.000 . 1 . . . . . 61 ARG CG . 53588 1 440 . 1 . 1 41 41 ARG N N 15 122.390 0.046 . 1 . . . . . 61 ARG N . 53588 1 441 . 1 . 1 42 42 LYS H H 1 8.496 0.002 . 1 . . . . . 62 LYS H . 53588 1 442 . 1 . 1 42 42 LYS HA H 1 4.195 0.008 . 1 . . . . . 62 LYS HA . 53588 1 443 . 1 . 1 42 42 LYS HB2 H 1 2.135 0.017 . 2 . . . . . 62 LYS HB2 . 53588 1 444 . 1 . 1 42 42 LYS HB3 H 1 1.975 0.000 . 2 . . . . . 62 LYS HB3 . 53588 1 445 . 1 . 1 42 42 LYS C C 13 178.267 0.000 . 1 . . . . . 62 LYS C . 53588 1 446 . 1 . 1 42 42 LYS CA C 13 60.323 0.117 . 1 . . . . . 62 LYS CA . 53588 1 447 . 1 . 1 42 42 LYS CB C 13 32.310 0.030 . 1 . . . . . 62 LYS CB . 53588 1 448 . 1 . 1 42 42 LYS N N 15 118.238 0.054 . 1 . . . . . 62 LYS N . 53588 1 449 . 1 . 1 43 43 ALA H H 1 7.512 0.003 . 1 . . . . . 63 ALA H . 53588 1 450 . 1 . 1 43 43 ALA HA H 1 4.286 0.005 . 1 . . . . . 63 ALA HA . 53588 1 451 . 1 . 1 43 43 ALA HB1 H 1 1.572 0.003 . 1 . . . . . 63 ALA HB1 . 53588 1 452 . 1 . 1 43 43 ALA HB2 H 1 1.572 0.003 . 1 . . . . . 63 ALA HB2 . 53588 1 453 . 1 . 1 43 43 ALA HB3 H 1 1.572 0.003 . 1 . . . . . 63 ALA HB3 . 53588 1 454 . 1 . 1 43 43 ALA C C 13 181.485 0.000 . 1 . . . . . 63 ALA C . 53588 1 455 . 1 . 1 43 43 ALA CA C 13 55.289 0.005 . 1 . . . . . 63 ALA CA . 53588 1 456 . 1 . 1 43 43 ALA CB C 13 17.885 0.044 . 1 . . . . . 63 ALA CB . 53588 1 457 . 1 . 1 43 43 ALA N N 15 119.910 0.002 . 1 . . . . . 63 ALA N . 53588 1 458 . 1 . 1 44 44 SER H H 1 8.030 0.003 . 1 . . . . . 64 SER H . 53588 1 459 . 1 . 1 44 44 SER HA H 1 4.363 0.005 . 1 . . . . . 64 SER HA . 53588 1 460 . 1 . 1 44 44 SER HB2 H 1 4.022 0.007 . 2 . . . . . 64 SER HB2 . 53588 1 461 . 1 . 1 44 44 SER HB3 H 1 4.009 0.014 . 2 . . . . . 64 SER HB3 . 53588 1 462 . 1 . 1 44 44 SER C C 13 177.082 0.000 . 1 . . . . . 64 SER C . 53588 1 463 . 1 . 1 44 44 SER CA C 13 63.279 0.026 . 1 . . . . . 64 SER CA . 53588 1 464 . 1 . 1 44 44 SER CB C 13 63.245 0.019 . 1 . . . . . 64 SER CB . 53588 1 465 . 1 . 1 44 44 SER N N 15 117.494 0.023 . 1 . . . . . 64 SER N . 53588 1 466 . 1 . 1 45 45 TYR H H 1 9.489 0.003 . 1 . . . . . 65 TYR H . 53588 1 467 . 1 . 1 45 45 TYR HA H 1 4.567 0.005 . 1 . . . . . 65 TYR HA . 53588 1 468 . 1 . 1 45 45 TYR HB2 H 1 3.363 0.006 . 2 . . . . . 65 TYR HB2 . 53588 1 469 . 1 . 1 45 45 TYR HB3 H 1 3.144 0.007 . 2 . . . . . 65 TYR HB3 . 53588 1 470 . 1 . 1 45 45 TYR C C 13 179.326 0.000 . 1 . . . . . 65 TYR C . 53588 1 471 . 1 . 1 45 45 TYR CA C 13 57.286 0.039 . 1 . . . . . 65 TYR CA . 53588 1 472 . 1 . 1 45 45 TYR CB C 13 36.733 0.061 . 1 . . . . . 65 TYR CB . 53588 1 473 . 1 . 1 45 45 TYR N N 15 124.007 0.002 . 1 . . . . . 65 TYR N . 53588 1 474 . 1 . 1 46 46 GLN H H 1 9.116 0.002 . 1 . . . . . 66 GLN H . 53588 1 475 . 1 . 1 46 46 GLN HA H 1 4.079 0.006 . 1 . . . . . 66 GLN HA . 53588 1 476 . 1 . 1 46 46 GLN HB2 H 1 2.178 0.004 . 2 . . . . . 66 GLN HB2 . 53588 1 477 . 1 . 1 46 46 GLN HB3 H 1 2.478 0.009 . 2 . . . . . 66 GLN HB3 . 53588 1 478 . 1 . 1 46 46 GLN HG2 H 1 2.500 0.004 . 2 . . . . . 66 GLN HG2 . 53588 1 479 . 1 . 1 46 46 GLN HG3 H 1 2.693 0.003 . 2 . . . . . 66 GLN HG3 . 53588 1 480 . 1 . 1 46 46 GLN HE21 H 1 7.025 0.002 . 1 . . . . . 66 GLN HE21 . 53588 1 481 . 1 . 1 46 46 GLN HE22 H 1 7.489 0.002 . 1 . . . . . 66 GLN HE22 . 53588 1 482 . 1 . 1 46 46 GLN C C 13 178.843 0.000 . 1 . . . . . 66 GLN C . 53588 1 483 . 1 . 1 46 46 GLN CA C 13 59.270 0.024 . 1 . . . . . 66 GLN CA . 53588 1 484 . 1 . 1 46 46 GLN CB C 13 28.562 0.054 . 1 . . . . . 66 GLN CB . 53588 1 485 . 1 . 1 46 46 GLN CG C 13 34.688 0.049 . 1 . . . . . 66 GLN CG . 53588 1 486 . 1 . 1 46 46 GLN N N 15 119.229 0.002 . 1 . . . . . 66 GLN N . 53588 1 487 . 1 . 1 46 46 GLN NE2 N 15 111.641 0.030 . 1 . . . . . 66 GLN NE2 . 53588 1 488 . 1 . 1 47 47 GLN H H 1 7.752 0.003 . 1 . . . . . 67 GLN H . 53588 1 489 . 1 . 1 47 47 GLN HA H 1 4.223 0.004 . 1 . . . . . 67 GLN HA . 53588 1 490 . 1 . 1 47 47 GLN HB2 H 1 2.339 0.005 . 1 . . . . . 67 GLN HB2 . 53588 1 491 . 1 . 1 47 47 GLN HB3 H 1 2.339 0.005 . 1 . . . . . 67 GLN HB3 . 53588 1 492 . 1 . 1 47 47 GLN HG2 H 1 2.513 0.002 . 1 . . . . . 67 GLN HG2 . 53588 1 493 . 1 . 1 47 47 GLN HG3 H 1 2.513 0.002 . 1 . . . . . 67 GLN HG3 . 53588 1 494 . 1 . 1 47 47 GLN HE21 H 1 6.952 0.000 . 1 . . . . . 67 GLN HE21 . 53588 1 495 . 1 . 1 47 47 GLN HE22 H 1 7.612 0.000 . 1 . . . . . 67 GLN HE22 . 53588 1 496 . 1 . 1 47 47 GLN C C 13 178.824 0.000 . 1 . . . . . 67 GLN C . 53588 1 497 . 1 . 1 47 47 GLN CA C 13 59.027 0.038 . 1 . . . . . 67 GLN CA . 53588 1 498 . 1 . 1 47 47 GLN CB C 13 27.966 0.026 . 1 . . . . . 67 GLN CB . 53588 1 499 . 1 . 1 47 47 GLN CG C 13 33.374 0.022 . 1 . . . . . 67 GLN CG . 53588 1 500 . 1 . 1 47 47 GLN N N 15 120.599 0.027 . 1 . . . . . 67 GLN N . 53588 1 501 . 1 . 1 47 47 GLN NE2 N 15 112.599 0.004 . 1 . . . . . 67 GLN NE2 . 53588 1 502 . 1 . 1 48 48 LEU H H 1 7.880 0.004 . 1 . . . . . 68 LEU H . 53588 1 503 . 1 . 1 48 48 LEU HA H 1 4.083 0.011 . 1 . . . . . 68 LEU HA . 53588 1 504 . 1 . 1 48 48 LEU HB2 H 1 2.131 0.005 . 2 . . . . . 68 LEU HB2 . 53588 1 505 . 1 . 1 48 48 LEU HB3 H 1 1.318 0.011 . 2 . . . . . 68 LEU HB3 . 53588 1 506 . 1 . 1 48 48 LEU HG H 1 1.995 0.009 . 1 . . . . . 68 LEU HG . 53588 1 507 . 1 . 1 48 48 LEU HD11 H 1 0.901 0.002 . 2 . . . . . 68 LEU HD11 . 53588 1 508 . 1 . 1 48 48 LEU HD12 H 1 0.901 0.002 . 2 . . . . . 68 LEU HD12 . 53588 1 509 . 1 . 1 48 48 LEU HD13 H 1 0.901 0.002 . 2 . . . . . 68 LEU HD13 . 53588 1 510 . 1 . 1 48 48 LEU HD21 H 1 0.948 0.003 . 2 . . . . . 68 LEU HD21 . 53588 1 511 . 1 . 1 48 48 LEU HD22 H 1 0.948 0.003 . 2 . . . . . 68 LEU HD22 . 53588 1 512 . 1 . 1 48 48 LEU HD23 H 1 0.948 0.003 . 2 . . . . . 68 LEU HD23 . 53588 1 513 . 1 . 1 48 48 LEU C C 13 179.974 0.000 . 1 . . . . . 68 LEU C . 53588 1 514 . 1 . 1 48 48 LEU CA C 13 58.016 0.161 . 1 . . . . . 68 LEU CA . 53588 1 515 . 1 . 1 48 48 LEU CB C 13 42.623 0.038 . 1 . . . . . 68 LEU CB . 53588 1 516 . 1 . 1 48 48 LEU CG C 13 28.058 0.036 . 1 . . . . . 68 LEU CG . 53588 1 517 . 1 . 1 48 48 LEU CD1 C 13 24.105 0.016 . 2 . . . . . 68 LEU CD1 . 53588 1 518 . 1 . 1 48 48 LEU CD2 C 13 26.404 0.036 . 2 . . . . . 68 LEU CD2 . 53588 1 519 . 1 . 1 48 48 LEU N N 15 118.526 0.108 . 1 . . . . . 68 LEU N . 53588 1 520 . 1 . 1 49 49 ALA H H 1 8.836 0.002 . 1 . . . . . 69 ALA H . 53588 1 521 . 1 . 1 49 49 ALA HA H 1 3.822 0.004 . 1 . . . . . 69 ALA HA . 53588 1 522 . 1 . 1 49 49 ALA HB1 H 1 1.547 0.010 . 1 . . . . . 69 ALA HB1 . 53588 1 523 . 1 . 1 49 49 ALA HB2 H 1 1.547 0.010 . 1 . . . . . 69 ALA HB2 . 53588 1 524 . 1 . 1 49 49 ALA HB3 H 1 1.547 0.010 . 1 . . . . . 69 ALA HB3 . 53588 1 525 . 1 . 1 49 49 ALA C C 13 179.447 0.000 . 1 . . . . . 69 ALA C . 53588 1 526 . 1 . 1 49 49 ALA CA C 13 55.549 0.012 . 1 . . . . . 69 ALA CA . 53588 1 527 . 1 . 1 49 49 ALA CB C 13 17.794 0.061 . 1 . . . . . 69 ALA CB . 53588 1 528 . 1 . 1 49 49 ALA N N 15 125.594 0.023 . 1 . . . . . 69 ALA N . 53588 1 529 . 1 . 1 50 50 LYS H H 1 7.881 0.002 . 1 . . . . . 70 LYS H . 53588 1 530 . 1 . 1 50 50 LYS HA H 1 4.212 0.004 . 1 . . . . . 70 LYS HA . 53588 1 531 . 1 . 1 50 50 LYS HB2 H 1 2.033 0.006 . 1 . . . . . 70 LYS HB2 . 53588 1 532 . 1 . 1 50 50 LYS HB3 H 1 2.033 0.006 . 1 . . . . . 70 LYS HB3 . 53588 1 533 . 1 . 1 50 50 LYS C C 13 180.220 0.000 . 1 . . . . . 70 LYS C . 53588 1 534 . 1 . 1 50 50 LYS CA C 13 58.986 0.046 . 1 . . . . . 70 LYS CA . 53588 1 535 . 1 . 1 50 50 LYS CB C 13 32.158 0.002 . 1 . . . . . 70 LYS CB . 53588 1 536 . 1 . 1 50 50 LYS N N 15 118.424 0.024 . 1 . . . . . 70 LYS N . 53588 1 537 . 1 . 1 51 51 GLN H H 1 7.905 0.003 . 1 . . . . . 71 GLN H . 53588 1 538 . 1 . 1 51 51 GLN HA H 1 4.181 0.003 . 1 . . . . . 71 GLN HA . 53588 1 539 . 1 . 1 51 51 GLN HB2 H 1 2.182 0.003 . 1 . . . . . 71 GLN HB2 . 53588 1 540 . 1 . 1 51 51 GLN HG2 H 1 2.519 0.004 . 2 . . . . . 71 GLN HG2 . 53588 1 541 . 1 . 1 51 51 GLN HG3 H 1 2.435 0.003 . 2 . . . . . 71 GLN HG3 . 53588 1 542 . 1 . 1 51 51 GLN HE21 H 1 7.452 0.002 . 1 . . . . . 71 GLN HE21 . 53588 1 543 . 1 . 1 51 51 GLN HE22 H 1 7.082 0.002 . 1 . . . . . 71 GLN HE22 . 53588 1 544 . 1 . 1 51 51 GLN C C 13 176.726 0.000 . 1 . . . . . 71 GLN C . 53588 1 545 . 1 . 1 51 51 GLN CA C 13 58.199 0.068 . 1 . . . . . 71 GLN CA . 53588 1 546 . 1 . 1 51 51 GLN CB C 13 29.093 0.017 . 1 . . . . . 71 GLN CB . 53588 1 547 . 1 . 1 51 51 GLN CG C 13 34.005 0.043 . 1 . . . . . 71 GLN CG . 53588 1 548 . 1 . 1 51 51 GLN N N 15 116.824 0.002 . 1 . . . . . 71 GLN N . 53588 1 549 . 1 . 1 51 51 GLN NE2 N 15 112.486 0.022 . 1 . . . . . 71 GLN NE2 . 53588 1 550 . 1 . 1 52 52 ASN H H 1 7.577 0.003 . 1 . . . . . 72 ASN H . 53588 1 551 . 1 . 1 52 52 ASN HA H 1 4.816 0.005 . 1 . . . . . 72 ASN HA . 53588 1 552 . 1 . 1 52 52 ASN HB2 H 1 2.519 0.004 . 2 . . . . . 72 ASN HB2 . 53588 1 553 . 1 . 1 52 52 ASN HB3 H 1 2.802 0.002 . 2 . . . . . 72 ASN HB3 . 53588 1 554 . 1 . 1 52 52 ASN HD21 H 1 8.889 0.000 . 1 . . . . . 72 ASN HD21 . 53588 1 555 . 1 . 1 52 52 ASN HD22 H 1 7.250 0.000 . 1 . . . . . 72 ASN HD22 . 53588 1 556 . 1 . 1 52 52 ASN C C 13 172.900 0.000 . 1 . . . . . 72 ASN C . 53588 1 557 . 1 . 1 52 52 ASN CA C 13 54.324 0.042 . 1 . . . . . 72 ASN CA . 53588 1 558 . 1 . 1 52 52 ASN CB C 13 41.269 0.009 . 1 . . . . . 72 ASN CB . 53588 1 559 . 1 . 1 52 52 ASN N N 15 113.938 0.021 . 1 . . . . . 72 ASN N . 53588 1 560 . 1 . 1 52 52 ASN ND2 N 15 114.234 0.003 . 1 . . . . . 72 ASN ND2 . 53588 1 561 . 1 . 1 53 53 ASN H H 1 7.980 0.002 . 1 . . . . . 73 ASN H . 53588 1 562 . 1 . 1 53 53 ASN HA H 1 4.486 0.001 . 1 . . . . . 73 ASN HA . 53588 1 563 . 1 . 1 53 53 ASN HB2 H 1 3.186 0.002 . 2 . . . . . 73 ASN HB2 . 53588 1 564 . 1 . 1 53 53 ASN HB3 H 1 2.758 0.004 . 2 . . . . . 73 ASN HB3 . 53588 1 565 . 1 . 1 53 53 ASN HD21 H 1 7.607 0.000 . 1 . . . . . 73 ASN HD21 . 53588 1 566 . 1 . 1 53 53 ASN HD22 H 1 6.846 0.000 . 1 . . . . . 73 ASN HD22 . 53588 1 567 . 1 . 1 53 53 ASN C C 13 174.298 0.000 . 1 . . . . . 73 ASN C . 53588 1 568 . 1 . 1 53 53 ASN CA C 13 54.595 0.032 . 1 . . . . . 73 ASN CA . 53588 1 569 . 1 . 1 53 53 ASN CB C 13 37.417 0.029 . 1 . . . . . 73 ASN CB . 53588 1 570 . 1 . 1 53 53 ASN N N 15 118.436 0.012 . 1 . . . . . 73 ASN N . 53588 1 571 . 1 . 1 53 53 ASN ND2 N 15 112.916 0.003 . 1 . . . . . 73 ASN ND2 . 53588 1 572 . 1 . 1 54 54 VAL H H 1 8.066 0.002 . 1 . . . . . 74 VAL H . 53588 1 573 . 1 . 1 54 54 VAL HA H 1 4.767 0.006 . 1 . . . . . 74 VAL HA . 53588 1 574 . 1 . 1 54 54 VAL HB H 1 2.598 0.002 . 1 . . . . . 74 VAL HB . 53588 1 575 . 1 . 1 54 54 VAL HG11 H 1 0.764 0.001 . 2 . . . . . 74 VAL HG11 . 53588 1 576 . 1 . 1 54 54 VAL HG12 H 1 0.764 0.001 . 2 . . . . . 74 VAL HG12 . 53588 1 577 . 1 . 1 54 54 VAL HG13 H 1 0.764 0.001 . 2 . . . . . 74 VAL HG13 . 53588 1 578 . 1 . 1 54 54 VAL HG21 H 1 0.907 0.005 . 2 . . . . . 74 VAL HG21 . 53588 1 579 . 1 . 1 54 54 VAL HG22 H 1 0.907 0.005 . 2 . . . . . 74 VAL HG22 . 53588 1 580 . 1 . 1 54 54 VAL HG23 H 1 0.907 0.005 . 2 . . . . . 74 VAL HG23 . 53588 1 581 . 1 . 1 54 54 VAL C C 13 174.630 0.000 . 1 . . . . . 74 VAL C . 53588 1 582 . 1 . 1 54 54 VAL CA C 13 59.204 0.065 . 1 . . . . . 74 VAL CA . 53588 1 583 . 1 . 1 54 54 VAL CB C 13 34.486 0.078 . 1 . . . . . 74 VAL CB . 53588 1 584 . 1 . 1 54 54 VAL CG1 C 13 19.165 0.002 . 2 . . . . . 74 VAL CG1 . 53588 1 585 . 1 . 1 54 54 VAL CG2 C 13 21.511 0.021 . 2 . . . . . 74 VAL CG2 . 53588 1 586 . 1 . 1 54 54 VAL N N 15 111.048 0.014 . 1 . . . . . 74 VAL N . 53588 1 587 . 1 . 1 55 55 SER H H 1 8.722 0.004 . 1 . . . . . 75 SER H . 53588 1 588 . 1 . 1 55 55 SER HA H 1 4.670 0.002 . 1 . . . . . 75 SER HA . 53588 1 589 . 1 . 1 55 55 SER HB2 H 1 4.268 0.003 . 2 . . . . . 75 SER HB2 . 53588 1 590 . 1 . 1 55 55 SER HB3 H 1 3.970 0.005 . 2 . . . . . 75 SER HB3 . 53588 1 591 . 1 . 1 55 55 SER C C 13 176.360 0.000 . 1 . . . . . 75 SER C . 53588 1 592 . 1 . 1 55 55 SER CA C 13 57.468 0.023 . 1 . . . . . 75 SER CA . 53588 1 593 . 1 . 1 55 55 SER CB C 13 65.119 0.069 . 1 . . . . . 75 SER CB . 53588 1 594 . 1 . 1 55 55 SER N N 15 115.815 0.034 . 1 . . . . . 75 SER N . 53588 1 595 . 1 . 1 56 56 VAL H H 1 8.904 0.001 . 1 . . . . . 76 VAL H . 53588 1 596 . 1 . 1 56 56 VAL HA H 1 3.586 0.004 . 1 . . . . . 76 VAL HA . 53588 1 597 . 1 . 1 56 56 VAL HB H 1 2.144 0.001 . 1 . . . . . 76 VAL HB . 53588 1 598 . 1 . 1 56 56 VAL HG11 H 1 1.123 0.002 . 2 . . . . . 76 VAL HG11 . 53588 1 599 . 1 . 1 56 56 VAL HG12 H 1 1.123 0.002 . 2 . . . . . 76 VAL HG12 . 53588 1 600 . 1 . 1 56 56 VAL HG13 H 1 1.123 0.002 . 2 . . . . . 76 VAL HG13 . 53588 1 601 . 1 . 1 56 56 VAL HG21 H 1 1.156 0.008 . 2 . . . . . 76 VAL HG21 . 53588 1 602 . 1 . 1 56 56 VAL HG22 H 1 1.156 0.008 . 2 . . . . . 76 VAL HG22 . 53588 1 603 . 1 . 1 56 56 VAL HG23 H 1 1.156 0.008 . 2 . . . . . 76 VAL HG23 . 53588 1 604 . 1 . 1 56 56 VAL C C 13 176.560 0.000 . 1 . . . . . 76 VAL C . 53588 1 605 . 1 . 1 56 56 VAL CA C 13 66.279 0.028 . 1 . . . . . 76 VAL CA . 53588 1 606 . 1 . 1 56 56 VAL CB C 13 31.363 0.015 . 1 . . . . . 76 VAL CB . 53588 1 607 . 1 . 1 56 56 VAL CG1 C 13 20.539 0.088 . 2 . . . . . 76 VAL CG1 . 53588 1 608 . 1 . 1 56 56 VAL CG2 C 13 23.527 0.048 . 2 . . . . . 76 VAL CG2 . 53588 1 609 . 1 . 1 56 56 VAL N N 15 123.591 0.003 . 1 . . . . . 76 VAL N . 53588 1 610 . 1 . 1 57 57 ASP H H 1 7.919 0.004 . 1 . . . . . 77 ASP H . 53588 1 611 . 1 . 1 57 57 ASP HA H 1 4.511 0.010 . 1 . . . . . 77 ASP HA . 53588 1 612 . 1 . 1 57 57 ASP HB2 H 1 2.555 0.002 . 2 . . . . . 77 ASP HB2 . 53588 1 613 . 1 . 1 57 57 ASP HB3 H 1 2.664 0.006 . 2 . . . . . 77 ASP HB3 . 53588 1 614 . 1 . 1 57 57 ASP C C 13 177.957 0.000 . 1 . . . . . 77 ASP C . 53588 1 615 . 1 . 1 57 57 ASP CA C 13 57.127 0.050 . 1 . . . . . 77 ASP CA . 53588 1 616 . 1 . 1 57 57 ASP CB C 13 40.897 0.031 . 1 . . . . . 77 ASP CB . 53588 1 617 . 1 . 1 57 57 ASP N N 15 118.944 0.006 . 1 . . . . . 77 ASP N . 53588 1 618 . 1 . 1 58 58 ASP H H 1 7.722 0.002 . 1 . . . . . 78 ASP H . 53588 1 619 . 1 . 1 58 58 ASP HA H 1 4.356 0.001 . 1 . . . . . 78 ASP HA . 53588 1 620 . 1 . 1 58 58 ASP HB2 H 1 2.965 0.003 . 2 . . . . . 78 ASP HB2 . 53588 1 621 . 1 . 1 58 58 ASP HB3 H 1 2.466 0.003 . 2 . . . . . 78 ASP HB3 . 53588 1 622 . 1 . 1 58 58 ASP C C 13 179.222 0.000 . 1 . . . . . 78 ASP C . 53588 1 623 . 1 . 1 58 58 ASP CA C 13 57.364 0.021 . 1 . . . . . 78 ASP CA . 53588 1 624 . 1 . 1 58 58 ASP CB C 13 40.199 0.006 . 1 . . . . . 78 ASP CB . 53588 1 625 . 1 . 1 58 58 ASP N N 15 119.641 0.010 . 1 . . . . . 78 ASP N . 53588 1 626 . 1 . 1 59 59 ILE H H 1 7.219 0.003 . 1 . . . . . 79 ILE H . 53588 1 627 . 1 . 1 59 59 ILE HA H 1 3.554 0.003 . 1 . . . . . 79 ILE HA . 53588 1 628 . 1 . 1 59 59 ILE HB H 1 2.207 0.006 . 1 . . . . . 79 ILE HB . 53588 1 629 . 1 . 1 59 59 ILE HG12 H 1 1.751 0.010 . 2 . . . . . 79 ILE HG12 . 53588 1 630 . 1 . 1 59 59 ILE HG13 H 1 1.251 0.004 . 2 . . . . . 79 ILE HG13 . 53588 1 631 . 1 . 1 59 59 ILE HG21 H 1 0.837 0.005 . 1 . . . . . 79 ILE HG21 . 53588 1 632 . 1 . 1 59 59 ILE HG22 H 1 0.837 0.005 . 1 . . . . . 79 ILE HG22 . 53588 1 633 . 1 . 1 59 59 ILE HG23 H 1 0.837 0.005 . 1 . . . . . 79 ILE HG23 . 53588 1 634 . 1 . 1 59 59 ILE HD11 H 1 0.456 0.007 . 1 . . . . . 79 ILE HD11 . 53588 1 635 . 1 . 1 59 59 ILE HD12 H 1 0.456 0.007 . 1 . . . . . 79 ILE HD12 . 53588 1 636 . 1 . 1 59 59 ILE HD13 H 1 0.456 0.007 . 1 . . . . . 79 ILE HD13 . 53588 1 637 . 1 . 1 59 59 ILE C C 13 176.587 0.000 . 1 . . . . . 79 ILE C . 53588 1 638 . 1 . 1 59 59 ILE CA C 13 60.736 0.043 . 1 . . . . . 79 ILE CA . 53588 1 639 . 1 . 1 59 59 ILE CB C 13 35.486 0.064 . 1 . . . . . 79 ILE CB . 53588 1 640 . 1 . 1 59 59 ILE CG1 C 13 25.510 0.038 . 1 . . . . . 79 ILE CG1 . 53588 1 641 . 1 . 1 59 59 ILE CG2 C 13 17.938 0.008 . 1 . . . . . 79 ILE CG2 . 53588 1 642 . 1 . 1 59 59 ILE CD1 C 13 8.290 0.082 . 1 . . . . . 79 ILE CD1 . 53588 1 643 . 1 . 1 59 59 ILE N N 15 119.267 0.013 . 1 . . . . . 79 ILE N . 53588 1 644 . 1 . 1 60 60 ALA H H 1 8.472 0.003 . 1 . . . . . 80 ALA H . 53588 1 645 . 1 . 1 60 60 ALA HA H 1 2.552 0.003 . 1 . . . . . 80 ALA HA . 53588 1 646 . 1 . 1 60 60 ALA HB1 H 1 1.342 0.001 . 1 . . . . . 80 ALA HB1 . 53588 1 647 . 1 . 1 60 60 ALA HB2 H 1 1.342 0.001 . 1 . . . . . 80 ALA HB2 . 53588 1 648 . 1 . 1 60 60 ALA HB3 H 1 1.342 0.001 . 1 . . . . . 80 ALA HB3 . 53588 1 649 . 1 . 1 60 60 ALA C C 13 179.327 0.000 . 1 . . . . . 80 ALA C . 53588 1 650 . 1 . 1 60 60 ALA CA C 13 54.972 0.018 . 1 . . . . . 80 ALA CA . 53588 1 651 . 1 . 1 60 60 ALA CB C 13 18.705 0.049 . 1 . . . . . 80 ALA CB . 53588 1 652 . 1 . 1 60 60 ALA N N 15 122.746 0.006 . 1 . . . . . 80 ALA N . 53588 1 653 . 1 . 1 61 61 LYS H H 1 7.719 0.002 . 1 . . . . . 81 LYS H . 53588 1 654 . 1 . 1 61 61 LYS HA H 1 4.296 0.008 . 1 . . . . . 81 LYS HA . 53588 1 655 . 1 . 1 61 61 LYS HB2 H 1 1.889 0.002 . 2 . . . . . 81 LYS HB2 . 53588 1 656 . 1 . 1 61 61 LYS HB3 H 1 1.887 0.002 . 2 . . . . . 81 LYS HB3 . 53588 1 657 . 1 . 1 61 61 LYS HG2 H 1 1.474 0.005 . 2 . . . . . 81 LYS HG2 . 53588 1 658 . 1 . 1 61 61 LYS HG3 H 1 1.728 0.012 . 2 . . . . . 81 LYS HG3 . 53588 1 659 . 1 . 1 61 61 LYS C C 13 179.499 0.000 . 1 . . . . . 81 LYS C . 53588 1 660 . 1 . 1 61 61 LYS CA C 13 58.726 0.082 . 1 . . . . . 81 LYS CA . 53588 1 661 . 1 . 1 61 61 LYS CB C 13 32.630 0.068 . 1 . . . . . 81 LYS CB . 53588 1 662 . 1 . 1 61 61 LYS CG C 13 26.397 0.038 . 1 . . . . . 81 LYS CG . 53588 1 663 . 1 . 1 61 61 LYS N N 15 115.156 0.007 . 1 . . . . . 81 LYS N . 53588 1 664 . 1 . 1 62 62 LEU H H 1 7.337 0.002 . 1 . . . . . 82 LEU H . 53588 1 665 . 1 . 1 62 62 LEU HA H 1 4.097 0.006 . 1 . . . . . 82 LEU HA . 53588 1 666 . 1 . 1 62 62 LEU HB2 H 1 2.026 0.005 . 2 . . . . . 82 LEU HB2 . 53588 1 667 . 1 . 1 62 62 LEU HB3 H 1 1.387 0.008 . 2 . . . . . 82 LEU HB3 . 53588 1 668 . 1 . 1 62 62 LEU HG H 1 1.741 0.005 . 1 . . . . . 82 LEU HG . 53588 1 669 . 1 . 1 62 62 LEU HD11 H 1 0.807 0.000 . 2 . . . . . 82 LEU HD11 . 53588 1 670 . 1 . 1 62 62 LEU HD12 H 1 0.807 0.000 . 2 . . . . . 82 LEU HD12 . 53588 1 671 . 1 . 1 62 62 LEU HD13 H 1 0.807 0.000 . 2 . . . . . 82 LEU HD13 . 53588 1 672 . 1 . 1 62 62 LEU HD21 H 1 0.854 0.001 . 2 . . . . . 82 LEU HD21 . 53588 1 673 . 1 . 1 62 62 LEU HD22 H 1 0.854 0.001 . 2 . . . . . 82 LEU HD22 . 53588 1 674 . 1 . 1 62 62 LEU HD23 H 1 0.854 0.001 . 2 . . . . . 82 LEU HD23 . 53588 1 675 . 1 . 1 62 62 LEU C C 13 179.169 0.000 . 1 . . . . . 82 LEU C . 53588 1 676 . 1 . 1 62 62 LEU CA C 13 57.853 0.018 . 1 . . . . . 82 LEU CA . 53588 1 677 . 1 . 1 62 62 LEU CB C 13 42.469 0.051 . 1 . . . . . 82 LEU CB . 53588 1 678 . 1 . 1 62 62 LEU CD1 C 13 24.721 0.033 . 2 . . . . . 82 LEU CD1 . 53588 1 679 . 1 . 1 62 62 LEU CD2 C 13 23.493 0.002 . 2 . . . . . 82 LEU CD2 . 53588 1 680 . 1 . 1 62 62 LEU N N 15 122.686 0.044 . 1 . . . . . 82 LEU N . 53588 1 681 . 1 . 1 63 63 ALA H H 1 8.119 0.002 . 1 . . . . . 83 ALA H . 53588 1 682 . 1 . 1 63 63 ALA HA H 1 3.579 0.003 . 1 . . . . . 83 ALA HA . 53588 1 683 . 1 . 1 63 63 ALA HB1 H 1 1.237 0.005 . 1 . . . . . 83 ALA HB1 . 53588 1 684 . 1 . 1 63 63 ALA HB2 H 1 1.237 0.005 . 1 . . . . . 83 ALA HB2 . 53588 1 685 . 1 . 1 63 63 ALA HB3 H 1 1.237 0.005 . 1 . . . . . 83 ALA HB3 . 53588 1 686 . 1 . 1 63 63 ALA C C 13 179.301 0.000 . 1 . . . . . 83 ALA C . 53588 1 687 . 1 . 1 63 63 ALA CA C 13 55.446 0.032 . 1 . . . . . 83 ALA CA . 53588 1 688 . 1 . 1 63 63 ALA CB C 13 18.429 0.019 . 1 . . . . . 83 ALA CB . 53588 1 689 . 1 . 1 63 63 ALA N N 15 120.836 0.005 . 1 . . . . . 83 ALA N . 53588 1 690 . 1 . 1 64 64 GLY H H 1 8.990 0.002 . 1 . . . . . 84 GLY H . 53588 1 691 . 1 . 1 64 64 GLY HA2 H 1 3.893 0.006 . 2 . . . . . 84 GLY HA2 . 53588 1 692 . 1 . 1 64 64 GLY HA3 H 1 3.671 0.003 . 2 . . . . . 84 GLY HA3 . 53588 1 693 . 1 . 1 64 64 GLY C C 13 175.150 0.000 . 1 . . . . . 84 GLY C . 53588 1 694 . 1 . 1 64 64 GLY CA C 13 47.320 0.101 . 1 . . . . . 84 GLY CA . 53588 1 695 . 1 . 1 64 64 GLY N N 15 106.248 0.040 . 1 . . . . . 84 GLY N . 53588 1 696 . 1 . 1 65 65 GLN H H 1 8.046 0.001 . 1 . . . . . 85 GLN H . 53588 1 697 . 1 . 1 65 65 GLN HA H 1 3.975 0.007 . 1 . . . . . 85 GLN HA . 53588 1 698 . 1 . 1 65 65 GLN HB2 H 1 2.257 0.007 . 2 . . . . . 85 GLN HB2 . 53588 1 699 . 1 . 1 65 65 GLN HB3 H 1 2.255 0.008 . 2 . . . . . 85 GLN HB3 . 53588 1 700 . 1 . 1 65 65 GLN HG2 H 1 2.522 0.004 . 1 . . . . . 85 GLN HG2 . 53588 1 701 . 1 . 1 65 65 GLN HG3 H 1 2.522 0.005 . 1 . . . . . 85 GLN HG3 . 53588 1 702 . 1 . 1 65 65 GLN HE21 H 1 6.842 0.003 . 1 . . . . . 85 GLN HE21 . 53588 1 703 . 1 . 1 65 65 GLN HE22 H 1 7.423 0.003 . 1 . . . . . 85 GLN HE22 . 53588 1 704 . 1 . 1 65 65 GLN C C 13 179.499 0.000 . 1 . . . . . 85 GLN C . 53588 1 705 . 1 . 1 65 65 GLN CA C 13 59.350 0.028 . 1 . . . . . 85 GLN CA . 53588 1 706 . 1 . 1 65 65 GLN CB C 13 28.468 0.050 . 1 . . . . . 85 GLN CB . 53588 1 707 . 1 . 1 65 65 GLN CG C 13 34.043 0.043 . 1 . . . . . 85 GLN CG . 53588 1 708 . 1 . 1 65 65 GLN N N 15 119.241 0.017 . 1 . . . . . 85 GLN N . 53588 1 709 . 1 . 1 65 65 GLN NE2 N 15 111.610 0.017 . 1 . . . . . 85 GLN NE2 . 53588 1 710 . 1 . 1 66 66 LYS H H 1 7.288 0.003 . 1 . . . . . 86 LYS H . 53588 1 711 . 1 . 1 66 66 LYS HA H 1 4.046 0.003 . 1 . . . . . 86 LYS HA . 53588 1 712 . 1 . 1 66 66 LYS HB2 H 1 1.871 0.012 . 2 . . . . . 86 LYS HB2 . 53588 1 713 . 1 . 1 66 66 LYS HB3 H 1 1.587 0.012 . 2 . . . . . 86 LYS HB3 . 53588 1 714 . 1 . 1 66 66 LYS C C 13 178.998 0.000 . 1 . . . . . 86 LYS C . 53588 1 715 . 1 . 1 66 66 LYS CA C 13 59.409 0.009 . 1 . . . . . 86 LYS CA . 53588 1 716 . 1 . 1 66 66 LYS CB C 13 33.508 0.062 . 1 . . . . . 86 LYS CB . 53588 1 717 . 1 . 1 66 66 LYS N N 15 119.965 0.019 . 1 . . . . . 86 LYS N . 53588 1 718 . 1 . 1 67 67 LEU H H 1 8.980 0.001 . 1 . . . . . 87 LEU H . 53588 1 719 . 1 . 1 67 67 LEU HA H 1 3.856 0.003 . 1 . . . . . 87 LEU HA . 53588 1 720 . 1 . 1 67 67 LEU HB2 H 1 2.056 0.000 . 2 . . . . . 87 LEU HB2 . 53588 1 721 . 1 . 1 67 67 LEU HB3 H 1 1.264 0.007 . 2 . . . . . 87 LEU HB3 . 53588 1 722 . 1 . 1 67 67 LEU HG H 1 1.715 0.006 . 1 . . . . . 87 LEU HG . 53588 1 723 . 1 . 1 67 67 LEU HD11 H 1 1.034 0.000 . 2 . . . . . 87 LEU HD11 . 53588 1 724 . 1 . 1 67 67 LEU HD12 H 1 1.034 0.000 . 2 . . . . . 87 LEU HD12 . 53588 1 725 . 1 . 1 67 67 LEU HD13 H 1 1.034 0.000 . 2 . . . . . 87 LEU HD13 . 53588 1 726 . 1 . 1 67 67 LEU HD21 H 1 1.041 0.004 . 2 . . . . . 87 LEU HD21 . 53588 1 727 . 1 . 1 67 67 LEU HD22 H 1 1.041 0.004 . 2 . . . . . 87 LEU HD22 . 53588 1 728 . 1 . 1 67 67 LEU HD23 H 1 1.041 0.004 . 2 . . . . . 87 LEU HD23 . 53588 1 729 . 1 . 1 67 67 LEU C C 13 180.316 0.000 . 1 . . . . . 87 LEU C . 53588 1 730 . 1 . 1 67 67 LEU CA C 13 58.394 0.020 . 1 . . . . . 87 LEU CA . 53588 1 731 . 1 . 1 67 67 LEU CB C 13 41.449 0.126 . 1 . . . . . 87 LEU CB . 53588 1 732 . 1 . 1 67 67 LEU CG C 13 27.603 0.000 . 1 . . . . . 87 LEU CG . 53588 1 733 . 1 . 1 67 67 LEU CD1 C 13 23.133 0.066 . 2 . . . . . 87 LEU CD1 . 53588 1 734 . 1 . 1 67 67 LEU CD2 C 13 25.188 0.027 . 2 . . . . . 87 LEU CD2 . 53588 1 735 . 1 . 1 67 67 LEU N N 15 122.859 0.008 . 1 . . . . . 87 LEU N . 53588 1 736 . 1 . 1 68 68 VAL H H 1 8.495 0.002 . 1 . . . . . 88 VAL H . 53588 1 737 . 1 . 1 68 68 VAL HA H 1 3.584 0.002 . 1 . . . . . 88 VAL HA . 53588 1 738 . 1 . 1 68 68 VAL HB H 1 1.927 0.006 . 1 . . . . . 88 VAL HB . 53588 1 739 . 1 . 1 68 68 VAL HG11 H 1 0.681 0.005 . 2 . . . . . 88 VAL HG11 . 53588 1 740 . 1 . 1 68 68 VAL HG12 H 1 0.681 0.005 . 2 . . . . . 88 VAL HG12 . 53588 1 741 . 1 . 1 68 68 VAL HG13 H 1 0.681 0.005 . 2 . . . . . 88 VAL HG13 . 53588 1 742 . 1 . 1 68 68 VAL HG21 H 1 0.761 0.004 . 2 . . . . . 88 VAL HG21 . 53588 1 743 . 1 . 1 68 68 VAL HG22 H 1 0.761 0.004 . 2 . . . . . 88 VAL HG22 . 53588 1 744 . 1 . 1 68 68 VAL HG23 H 1 0.761 0.004 . 2 . . . . . 88 VAL HG23 . 53588 1 745 . 1 . 1 68 68 VAL C C 13 178.601 0.000 . 1 . . . . . 88 VAL C . 53588 1 746 . 1 . 1 68 68 VAL CA C 13 66.190 0.063 . 1 . . . . . 88 VAL CA . 53588 1 747 . 1 . 1 68 68 VAL CB C 13 31.487 0.039 . 1 . . . . . 88 VAL CB . 53588 1 748 . 1 . 1 68 68 VAL CG1 C 13 21.778 0.067 . 2 . . . . . 88 VAL CG1 . 53588 1 749 . 1 . 1 68 68 VAL CG2 C 13 20.634 0.006 . 2 . . . . . 88 VAL CG2 . 53588 1 750 . 1 . 1 68 68 VAL N N 15 118.594 0.014 . 1 . . . . . 88 VAL N . 53588 1 751 . 1 . 1 69 69 ALA H H 1 7.331 0.004 . 1 . . . . . 89 ALA H . 53588 1 752 . 1 . 1 69 69 ALA HA H 1 4.120 0.007 . 1 . . . . . 89 ALA HA . 53588 1 753 . 1 . 1 69 69 ALA HB1 H 1 1.517 0.004 . 1 . . . . . 89 ALA HB1 . 53588 1 754 . 1 . 1 69 69 ALA HB2 H 1 1.517 0.004 . 1 . . . . . 89 ALA HB2 . 53588 1 755 . 1 . 1 69 69 ALA HB3 H 1 1.517 0.004 . 1 . . . . . 89 ALA HB3 . 53588 1 756 . 1 . 1 69 69 ALA C C 13 179.373 0.000 . 1 . . . . . 89 ALA C . 53588 1 757 . 1 . 1 69 69 ALA CA C 13 54.947 0.034 . 1 . . . . . 89 ALA CA . 53588 1 758 . 1 . 1 69 69 ALA CB C 13 18.394 0.077 . 1 . . . . . 89 ALA CB . 53588 1 759 . 1 . 1 69 69 ALA N N 15 121.664 0.018 . 1 . . . . . 89 ALA N . 53588 1 760 . 1 . 1 70 70 ARG H H 1 7.924 0.003 . 1 . . . . . 90 ARG H . 53588 1 761 . 1 . 1 70 70 ARG HA H 1 4.261 0.003 . 1 . . . . . 90 ARG HA . 53588 1 762 . 1 . 1 70 70 ARG HB2 H 1 1.833 0.007 . 2 . . . . . 90 ARG HB2 . 53588 1 763 . 1 . 1 70 70 ARG HB3 H 1 1.914 0.002 . 2 . . . . . 90 ARG HB3 . 53588 1 764 . 1 . 1 70 70 ARG HG2 H 1 1.838 0.000 . 1 . . . . . 90 ARG HG2 . 53588 1 765 . 1 . 1 70 70 ARG C C 13 175.956 0.000 . 1 . . . . . 90 ARG C . 53588 1 766 . 1 . 1 70 70 ARG CA C 13 56.077 0.055 . 1 . . . . . 90 ARG CA . 53588 1 767 . 1 . 1 70 70 ARG CB C 13 31.086 0.053 . 1 . . . . . 90 ARG CB . 53588 1 768 . 1 . 1 70 70 ARG CG C 13 26.960 0.000 . 1 . . . . . 90 ARG CG . 53588 1 769 . 1 . 1 70 70 ARG N N 15 115.348 0.002 . 1 . . . . . 90 ARG N . 53588 1 770 . 1 . 1 71 71 ALA H H 1 6.970 0.004 . 1 . . . . . 91 ALA H . 53588 1 771 . 1 . 1 71 71 ALA HA H 1 4.237 0.007 . 1 . . . . . 91 ALA HA . 53588 1 772 . 1 . 1 71 71 ALA HB1 H 1 1.355 0.005 . 1 . . . . . 91 ALA HB1 . 53588 1 773 . 1 . 1 71 71 ALA HB2 H 1 1.355 0.005 . 1 . . . . . 91 ALA HB2 . 53588 1 774 . 1 . 1 71 71 ALA HB3 H 1 1.355 0.005 . 1 . . . . . 91 ALA HB3 . 53588 1 775 . 1 . 1 71 71 ALA C C 13 177.057 0.000 . 1 . . . . . 91 ALA C . 53588 1 776 . 1 . 1 71 71 ALA CA C 13 53.206 0.031 . 1 . . . . . 91 ALA CA . 53588 1 777 . 1 . 1 71 71 ALA CB C 13 19.283 0.032 . 1 . . . . . 91 ALA CB . 53588 1 778 . 1 . 1 71 71 ALA N N 15 124.479 0.008 . 1 . . . . . 91 ALA N . 53588 1 779 . 1 . 1 72 72 LYS H H 1 7.976 0.002 . 1 . . . . . 92 LYS H . 53588 1 780 . 1 . 1 72 72 LYS HA H 1 4.360 0.005 . 1 . . . . . 92 LYS HA . 53588 1 781 . 1 . 1 72 72 LYS HB2 H 1 1.434 0.005 . 2 . . . . . 92 LYS HB2 . 53588 1 782 . 1 . 1 72 72 LYS HB3 H 1 1.877 0.000 . 2 . . . . . 92 LYS HB3 . 53588 1 783 . 1 . 1 72 72 LYS HG2 H 1 1.699 0.001 . 2 . . . . . 92 LYS HG2 . 53588 1 784 . 1 . 1 72 72 LYS HG3 H 1 1.487 0.007 . 2 . . . . . 92 LYS HG3 . 53588 1 785 . 1 . 1 72 72 LYS HE2 H 1 3.080 0.000 . 1 . . . . . 92 LYS HE2 . 53588 1 786 . 1 . 1 72 72 LYS CA C 13 54.604 0.059 . 1 . . . . . 92 LYS CA . 53588 1 787 . 1 . 1 72 72 LYS CB C 13 31.410 0.043 . 1 . . . . . 92 LYS CB . 53588 1 788 . 1 . 1 72 72 LYS CG C 13 25.497 0.017 . 1 . . . . . 92 LYS CG . 53588 1 789 . 1 . 1 72 72 LYS N N 15 124.557 0.005 . 1 . . . . . 92 LYS N . 53588 1 790 . 1 . 1 73 73 PRO HA H 1 3.856 0.003 . 1 . . . . . 93 PRO HA . 53588 1 791 . 1 . 1 73 73 PRO HB2 H 1 2.247 0.004 . 2 . . . . . 93 PRO HB2 . 53588 1 792 . 1 . 1 73 73 PRO HB3 H 1 1.804 0.002 . 2 . . . . . 93 PRO HB3 . 53588 1 793 . 1 . 1 73 73 PRO HG2 H 1 2.148 0.003 . 2 . . . . . 93 PRO HG2 . 53588 1 794 . 1 . 1 73 73 PRO HG3 H 1 1.938 0.005 . 2 . . . . . 93 PRO HG3 . 53588 1 795 . 1 . 1 73 73 PRO HD2 H 1 3.839 0.010 . 2 . . . . . 93 PRO HD2 . 53588 1 796 . 1 . 1 73 73 PRO HD3 H 1 3.543 0.009 . 2 . . . . . 93 PRO HD3 . 53588 1 797 . 1 . 1 73 73 PRO C C 13 177.429 0.000 . 1 . . . . . 93 PRO C . 53588 1 798 . 1 . 1 73 73 PRO CA C 13 64.207 0.066 . 1 . . . . . 93 PRO CA . 53588 1 799 . 1 . 1 73 73 PRO CB C 13 31.387 0.047 . 1 . . . . . 93 PRO CB . 53588 1 800 . 1 . 1 73 73 PRO CG C 13 28.129 0.072 . 1 . . . . . 93 PRO CG . 53588 1 801 . 1 . 1 73 73 PRO CD C 13 50.102 0.125 . 1 . . . . . 93 PRO CD . 53588 1 802 . 1 . 1 74 74 GLY H H 1 9.118 0.003 . 1 . . . . . 94 GLY H . 53588 1 803 . 1 . 1 74 74 GLY HA2 H 1 4.416 0.005 . 2 . . . . . 94 GLY HA2 . 53588 1 804 . 1 . 1 74 74 GLY HA3 H 1 3.420 0.005 . 2 . . . . . 94 GLY HA3 . 53588 1 805 . 1 . 1 74 74 GLY C C 13 174.430 0.000 . 1 . . . . . 94 GLY C . 53588 1 806 . 1 . 1 74 74 GLY CA C 13 44.654 0.069 . 1 . . . . . 94 GLY CA . 53588 1 807 . 1 . 1 74 74 GLY N N 15 113.743 0.004 . 1 . . . . . 94 GLY N . 53588 1 808 . 1 . 1 75 75 GLU H H 1 8.157 0.002 . 1 . . . . . 95 GLU H . 53588 1 809 . 1 . 1 75 75 GLU HA H 1 4.313 0.007 . 1 . . . . . 95 GLU HA . 53588 1 810 . 1 . 1 75 75 GLU HB2 H 1 2.334 0.012 . 1 . . . . . 95 GLU HB2 . 53588 1 811 . 1 . 1 75 75 GLU HG2 H 1 2.023 0.000 . 2 . . . . . 95 GLU HG2 . 53588 1 812 . 1 . 1 75 75 GLU HG3 H 1 2.300 0.000 . 2 . . . . . 95 GLU HG3 . 53588 1 813 . 1 . 1 75 75 GLU C C 13 175.420 0.000 . 1 . . . . . 95 GLU C . 53588 1 814 . 1 . 1 75 75 GLU CA C 13 56.635 0.024 . 1 . . . . . 95 GLU CA . 53588 1 815 . 1 . 1 75 75 GLU CB C 13 29.672 0.053 . 1 . . . . . 95 GLU CB . 53588 1 816 . 1 . 1 75 75 GLU CG C 13 38.343 0.045 . 1 . . . . . 95 GLU CG . 53588 1 817 . 1 . 1 75 75 GLU N N 15 122.029 0.005 . 1 . . . . . 95 GLU N . 53588 1 818 . 1 . 1 76 76 TYR H H 1 9.341 0.002 . 1 . . . . . 96 TYR H . 53588 1 819 . 1 . 1 76 76 TYR HA H 1 5.245 0.001 . 1 . . . . . 96 TYR HA . 53588 1 820 . 1 . 1 76 76 TYR HB2 H 1 2.875 0.014 . 2 . . . . . 96 TYR HB2 . 53588 1 821 . 1 . 1 76 76 TYR HB3 H 1 2.842 0.007 . 2 . . . . . 96 TYR HB3 . 53588 1 822 . 1 . 1 76 76 TYR C C 13 177.140 0.000 . 1 . . . . . 96 TYR C . 53588 1 823 . 1 . 1 76 76 TYR CA C 13 59.164 0.035 . 1 . . . . . 96 TYR CA . 53588 1 824 . 1 . 1 76 76 TYR CB C 13 41.034 0.023 . 1 . . . . . 96 TYR CB . 53588 1 825 . 1 . 1 76 76 TYR N N 15 119.941 0.039 . 1 . . . . . 96 TYR N . 53588 1 826 . 1 . 1 77 77 VAL H H 1 9.398 0.003 . 1 . . . . . 97 VAL H . 53588 1 827 . 1 . 1 77 77 VAL HA H 1 5.649 0.006 . 1 . . . . . 97 VAL HA . 53588 1 828 . 1 . 1 77 77 VAL HB H 1 2.030 0.005 . 1 . . . . . 97 VAL HB . 53588 1 829 . 1 . 1 77 77 VAL HG11 H 1 0.772 0.005 . 2 . . . . . 97 VAL HG11 . 53588 1 830 . 1 . 1 77 77 VAL HG12 H 1 0.772 0.005 . 2 . . . . . 97 VAL HG12 . 53588 1 831 . 1 . 1 77 77 VAL HG13 H 1 0.772 0.005 . 2 . . . . . 97 VAL HG13 . 53588 1 832 . 1 . 1 77 77 VAL HG21 H 1 0.998 0.006 . 2 . . . . . 97 VAL HG21 . 53588 1 833 . 1 . 1 77 77 VAL HG22 H 1 0.998 0.006 . 2 . . . . . 97 VAL HG22 . 53588 1 834 . 1 . 1 77 77 VAL HG23 H 1 0.998 0.006 . 2 . . . . . 97 VAL HG23 . 53588 1 835 . 1 . 1 77 77 VAL C C 13 173.852 0.000 . 1 . . . . . 97 VAL C . 53588 1 836 . 1 . 1 77 77 VAL CA C 13 58.707 0.036 . 1 . . . . . 97 VAL CA . 53588 1 837 . 1 . 1 77 77 VAL CB C 13 36.643 0.050 . 1 . . . . . 97 VAL CB . 53588 1 838 . 1 . 1 77 77 VAL CG1 C 13 18.003 0.017 . 2 . . . . . 97 VAL CG1 . 53588 1 839 . 1 . 1 77 77 VAL CG2 C 13 23.460 0.014 . 2 . . . . . 97 VAL CG2 . 53588 1 840 . 1 . 1 77 77 VAL N N 15 114.688 0.002 . 1 . . . . . 97 VAL N . 53588 1 841 . 1 . 1 78 78 GLN H H 1 7.903 0.004 . 1 . . . . . 98 GLN H . 53588 1 842 . 1 . 1 78 78 GLN HA H 1 4.214 0.004 . 1 . . . . . 98 GLN HA . 53588 1 843 . 1 . 1 78 78 GLN HB2 H 1 1.335 0.015 . 1 . . . . . 98 GLN HB2 . 53588 1 844 . 1 . 1 78 78 GLN HG2 H 1 1.842 0.006 . 2 . . . . . 98 GLN HG2 . 53588 1 845 . 1 . 1 78 78 GLN HG3 H 1 0.925 0.011 . 2 . . . . . 98 GLN HG3 . 53588 1 846 . 1 . 1 78 78 GLN HE21 H 1 6.179 0.003 . 1 . . . . . 98 GLN HE21 . 53588 1 847 . 1 . 1 78 78 GLN HE22 H 1 6.588 0.002 . 1 . . . . . 98 GLN HE22 . 53588 1 848 . 1 . 1 78 78 GLN C C 13 175.754 0.000 . 1 . . . . . 98 GLN C . 53588 1 849 . 1 . 1 78 78 GLN CA C 13 54.289 0.096 . 1 . . . . . 98 GLN CA . 53588 1 850 . 1 . 1 78 78 GLN CB C 13 29.417 0.023 . 1 . . . . . 98 GLN CB . 53588 1 851 . 1 . 1 78 78 GLN CG C 13 33.796 0.064 . 1 . . . . . 98 GLN CG . 53588 1 852 . 1 . 1 78 78 GLN N N 15 123.248 0.005 . 1 . . . . . 98 GLN N . 53588 1 853 . 1 . 1 78 78 GLN NE2 N 15 107.719 0.046 . 1 . . . . . 98 GLN NE2 . 53588 1 854 . 1 . 1 79 79 GLY H H 1 8.037 0.002 . 1 . . . . . 99 GLY H . 53588 1 855 . 1 . 1 79 79 GLY HA2 H 1 4.369 0.004 . 2 . . . . . 99 GLY HA2 . 53588 1 856 . 1 . 1 79 79 GLY HA3 H 1 3.737 0.005 . 2 . . . . . 99 GLY HA3 . 53588 1 857 . 1 . 1 79 79 GLY C C 13 174.643 0.000 . 1 . . . . . 99 GLY C . 53588 1 858 . 1 . 1 79 79 GLY CA C 13 44.022 0.027 . 1 . . . . . 99 GLY CA . 53588 1 859 . 1 . 1 79 79 GLY N N 15 112.062 0.013 . 1 . . . . . 99 GLY N . 53588 1 860 . 1 . 1 80 80 ILE H H 1 8.219 0.003 . 1 . . . . . 100 ILE H . 53588 1 861 . 1 . 1 80 80 ILE HA H 1 3.027 0.006 . 1 . . . . . 100 ILE HA . 53588 1 862 . 1 . 1 80 80 ILE HB H 1 1.454 0.007 . 1 . . . . . 100 ILE HB . 53588 1 863 . 1 . 1 80 80 ILE HG12 H 1 1.133 0.004 . 2 . . . . . 100 ILE HG12 . 53588 1 864 . 1 . 1 80 80 ILE HG13 H 1 0.988 0.003 . 2 . . . . . 100 ILE HG13 . 53588 1 865 . 1 . 1 80 80 ILE HG21 H 1 0.676 0.004 . 1 . . . . . 100 ILE HG21 . 53588 1 866 . 1 . 1 80 80 ILE HG22 H 1 0.676 0.004 . 1 . . . . . 100 ILE HG22 . 53588 1 867 . 1 . 1 80 80 ILE HG23 H 1 0.676 0.004 . 1 . . . . . 100 ILE HG23 . 53588 1 868 . 1 . 1 80 80 ILE HD11 H 1 0.686 0.007 . 1 . . . . . 100 ILE HD11 . 53588 1 869 . 1 . 1 80 80 ILE HD12 H 1 0.686 0.007 . 1 . . . . . 100 ILE HD12 . 53588 1 870 . 1 . 1 80 80 ILE HD13 H 1 0.686 0.007 . 1 . . . . . 100 ILE HD13 . 53588 1 871 . 1 . 1 80 80 ILE C C 13 176.287 0.000 . 1 . . . . . 100 ILE C . 53588 1 872 . 1 . 1 80 80 ILE CA C 13 63.229 0.035 . 1 . . . . . 100 ILE CA . 53588 1 873 . 1 . 1 80 80 ILE CB C 13 38.069 0.040 . 1 . . . . . 100 ILE CB . 53588 1 874 . 1 . 1 80 80 ILE CG1 C 13 27.619 0.077 . 1 . . . . . 100 ILE CG1 . 53588 1 875 . 1 . 1 80 80 ILE CG2 C 13 17.020 0.044 . 1 . . . . . 100 ILE CG2 . 53588 1 876 . 1 . 1 80 80 ILE CD1 C 13 13.633 0.016 . 1 . . . . . 100 ILE CD1 . 53588 1 877 . 1 . 1 80 80 ILE N N 15 118.022 0.014 . 1 . . . . . 100 ILE N . 53588 1 878 . 1 . 1 81 81 ASN H H 1 8.027 0.004 . 1 . . . . . 101 ASN H . 53588 1 879 . 1 . 1 81 81 ASN HA H 1 4.439 0.003 . 1 . . . . . 101 ASN HA . 53588 1 880 . 1 . 1 81 81 ASN HB2 H 1 2.825 0.002 . 2 . . . . . 101 ASN HB2 . 53588 1 881 . 1 . 1 81 81 ASN HB3 H 1 3.153 0.003 . 2 . . . . . 101 ASN HB3 . 53588 1 882 . 1 . 1 81 81 ASN HD21 H 1 7.699 0.000 . 1 . . . . . 101 ASN HD21 . 53588 1 883 . 1 . 1 81 81 ASN HD22 H 1 7.000 0.000 . 1 . . . . . 101 ASN HD22 . 53588 1 884 . 1 . 1 81 81 ASN C C 13 176.455 0.000 . 1 . . . . . 101 ASN C . 53588 1 885 . 1 . 1 81 81 ASN CA C 13 52.782 0.023 . 1 . . . . . 101 ASN CA . 53588 1 886 . 1 . 1 81 81 ASN CB C 13 36.949 0.064 . 1 . . . . . 101 ASN CB . 53588 1 887 . 1 . 1 81 81 ASN N N 15 118.187 0.023 . 1 . . . . . 101 ASN N . 53588 1 888 . 1 . 1 81 81 ASN ND2 N 15 111.382 0.003 . 1 . . . . . 101 ASN ND2 . 53588 1 889 . 1 . 1 82 82 GLY H H 1 8.463 0.002 . 1 . . . . . 102 GLY H . 53588 1 890 . 1 . 1 82 82 GLY HA2 H 1 3.560 0.006 . 2 . . . . . 102 GLY HA2 . 53588 1 891 . 1 . 1 82 82 GLY HA3 H 1 4.140 0.005 . 2 . . . . . 102 GLY HA3 . 53588 1 892 . 1 . 1 82 82 GLY C C 13 174.051 0.000 . 1 . . . . . 102 GLY C . 53588 1 893 . 1 . 1 82 82 GLY CA C 13 45.414 0.042 . 1 . . . . . 102 GLY CA . 53588 1 894 . 1 . 1 82 82 GLY N N 15 108.195 0.014 . 1 . . . . . 102 GLY N . 53588 1 895 . 1 . 1 83 83 LYS H H 1 7.431 0.003 . 1 . . . . . 103 LYS H . 53588 1 896 . 1 . 1 83 83 LYS HA H 1 4.458 0.004 . 1 . . . . . 103 LYS HA . 53588 1 897 . 1 . 1 83 83 LYS HB2 H 1 1.789 0.003 . 2 . . . . . 103 LYS HB2 . 53588 1 898 . 1 . 1 83 83 LYS HB3 H 1 1.681 0.006 . 2 . . . . . 103 LYS HB3 . 53588 1 899 . 1 . 1 83 83 LYS HG2 H 1 1.308 0.000 . 1 . . . . . 103 LYS HG2 . 53588 1 900 . 1 . 1 83 83 LYS C C 13 176.608 0.000 . 1 . . . . . 103 LYS C . 53588 1 901 . 1 . 1 83 83 LYS CA C 13 55.130 0.029 . 1 . . . . . 103 LYS CA . 53588 1 902 . 1 . 1 83 83 LYS CB C 13 33.031 0.019 . 1 . . . . . 103 LYS CB . 53588 1 903 . 1 . 1 83 83 LYS CG C 13 24.930 0.000 . 1 . . . . . 103 LYS CG . 53588 1 904 . 1 . 1 83 83 LYS N N 15 120.656 0.012 . 1 . . . . . 103 LYS N . 53588 1 905 . 1 . 1 84 84 TRP H H 1 8.893 0.003 . 1 . . . . . 104 TRP H . 53588 1 906 . 1 . 1 84 84 TRP HA H 1 4.948 0.003 . 1 . . . . . 104 TRP HA . 53588 1 907 . 1 . 1 84 84 TRP HB2 H 1 3.115 0.019 . 2 . . . . . 104 TRP HB2 . 53588 1 908 . 1 . 1 84 84 TRP HB3 H 1 3.179 0.002 . 2 . . . . . 104 TRP HB3 . 53588 1 909 . 1 . 1 84 84 TRP HD1 H 1 7.341 0.000 . 1 . . . . . 104 TRP HD1 . 53588 1 910 . 1 . 1 84 84 TRP HE1 H 1 10.218 0.003 . 1 . . . . . 104 TRP HE1 . 53588 1 911 . 1 . 1 84 84 TRP HZ2 H 1 7.101 0.000 . 1 . . . . . 104 TRP HZ2 . 53588 1 912 . 1 . 1 84 84 TRP C C 13 176.912 0.000 . 1 . . . . . 104 TRP C . 53588 1 913 . 1 . 1 84 84 TRP CA C 13 58.137 0.029 . 1 . . . . . 104 TRP CA . 53588 1 914 . 1 . 1 84 84 TRP CB C 13 30.101 0.032 . 1 . . . . . 104 TRP CB . 53588 1 915 . 1 . 1 84 84 TRP N N 15 125.572 0.033 . 1 . . . . . 104 TRP N . 53588 1 916 . 1 . 1 84 84 TRP NE1 N 15 128.885 0.032 . 1 . . . . . 104 TRP NE1 . 53588 1 917 . 1 . 1 85 85 VAL H H 1 9.607 0.003 . 1 . . . . . 105 VAL H . 53588 1 918 . 1 . 1 85 85 VAL HA H 1 4.677 0.004 . 1 . . . . . 105 VAL HA . 53588 1 919 . 1 . 1 85 85 VAL HB H 1 2.136 0.003 . 1 . . . . . 105 VAL HB . 53588 1 920 . 1 . 1 85 85 VAL HG11 H 1 0.871 0.005 . 2 . . . . . 105 VAL HG11 . 53588 1 921 . 1 . 1 85 85 VAL HG12 H 1 0.871 0.005 . 2 . . . . . 105 VAL HG12 . 53588 1 922 . 1 . 1 85 85 VAL HG13 H 1 0.871 0.005 . 2 . . . . . 105 VAL HG13 . 53588 1 923 . 1 . 1 85 85 VAL HG21 H 1 0.910 0.006 . 2 . . . . . 105 VAL HG21 . 53588 1 924 . 1 . 1 85 85 VAL HG22 H 1 0.910 0.006 . 2 . . . . . 105 VAL HG22 . 53588 1 925 . 1 . 1 85 85 VAL HG23 H 1 0.910 0.006 . 2 . . . . . 105 VAL HG23 . 53588 1 926 . 1 . 1 85 85 VAL C C 13 173.480 0.000 . 1 . . . . . 105 VAL C . 53588 1 927 . 1 . 1 85 85 VAL CA C 13 60.004 0.030 . 1 . . . . . 105 VAL CA . 53588 1 928 . 1 . 1 85 85 VAL CB C 13 36.033 0.000 . 1 . . . . . 105 VAL CB . 53588 1 929 . 1 . 1 85 85 VAL CG1 C 13 19.851 0.001 . 2 . . . . . 105 VAL CG1 . 53588 1 930 . 1 . 1 85 85 VAL CG2 C 13 21.304 0.041 . 2 . . . . . 105 VAL CG2 . 53588 1 931 . 1 . 1 85 85 VAL N N 15 122.534 0.004 . 1 . . . . . 105 VAL N . 53588 1 932 . 1 . 1 86 86 ARG H H 1 8.324 0.004 . 1 . . . . . 106 ARG H . 53588 1 933 . 1 . 1 86 86 ARG HA H 1 4.178 0.002 . 1 . . . . . 106 ARG HA . 53588 1 934 . 1 . 1 86 86 ARG HB2 H 1 1.228 0.003 . 2 . . . . . 106 ARG HB2 . 53588 1 935 . 1 . 1 86 86 ARG HB3 H 1 1.418 0.002 . 2 . . . . . 106 ARG HB3 . 53588 1 936 . 1 . 1 86 86 ARG HG2 H 1 0.706 0.007 . 1 . . . . . 106 ARG HG2 . 53588 1 937 . 1 . 1 86 86 ARG HD2 H 1 2.944 0.007 . 2 . . . . . 106 ARG HD2 . 53588 1 938 . 1 . 1 86 86 ARG HD3 H 1 2.964 0.000 . 2 . . . . . 106 ARG HD3 . 53588 1 939 . 1 . 1 86 86 ARG C C 13 176.491 0.000 . 1 . . . . . 106 ARG C . 53588 1 940 . 1 . 1 86 86 ARG CA C 13 55.000 0.052 . 1 . . . . . 106 ARG CA . 53588 1 941 . 1 . 1 86 86 ARG CB C 13 31.001 0.107 . 1 . . . . . 106 ARG CB . 53588 1 942 . 1 . 1 86 86 ARG CG C 13 27.463 0.043 . 1 . . . . . 106 ARG CG . 53588 1 943 . 1 . 1 86 86 ARG CD C 13 43.729 0.017 . 1 . . . . . 106 ARG CD . 53588 1 944 . 1 . 1 86 86 ARG N N 15 123.671 0.017 . 1 . . . . . 106 ARG N . 53588 1 945 . 1 . 1 87 87 LYS H H 1 8.858 0.003 . 1 . . . . . 107 LYS H . 53588 1 946 . 1 . 1 87 87 LYS HA H 1 4.008 0.008 . 1 . . . . . 107 LYS HA . 53588 1 947 . 1 . 1 87 87 LYS HB2 H 1 1.687 0.004 . 2 . . . . . 107 LYS HB2 . 53588 1 948 . 1 . 1 87 87 LYS HB3 H 1 1.906 0.001 . 2 . . . . . 107 LYS HB3 . 53588 1 949 . 1 . 1 87 87 LYS HG2 H 1 1.271 0.011 . 2 . . . . . 107 LYS HG2 . 53588 1 950 . 1 . 1 87 87 LYS HG3 H 1 1.379 0.000 . 2 . . . . . 107 LYS HG3 . 53588 1 951 . 1 . 1 87 87 LYS C C 13 175.949 0.000 . 1 . . . . . 107 LYS C . 53588 1 952 . 1 . 1 87 87 LYS CA C 13 56.706 0.030 . 1 . . . . . 107 LYS CA . 53588 1 953 . 1 . 1 87 87 LYS CB C 13 32.017 0.025 . 1 . . . . . 107 LYS CB . 53588 1 954 . 1 . 1 87 87 LYS CG C 13 24.187 0.000 . 1 . . . . . 107 LYS CG . 53588 1 955 . 1 . 1 87 87 LYS N N 15 127.667 0.008 . 1 . . . . . 107 LYS N . 53588 1 956 . 1 . 1 88 88 PHE H H 1 7.912 0.004 . 1 . . . . . 108 PHE H . 53588 1 957 . 1 . 1 88 88 PHE HA H 1 4.480 0.003 . 1 . . . . . 108 PHE HA . 53588 1 958 . 1 . 1 88 88 PHE HB2 H 1 3.043 0.008 . 2 . . . . . 108 PHE HB2 . 53588 1 959 . 1 . 1 88 88 PHE HB3 H 1 3.055 0.004 . 2 . . . . . 108 PHE HB3 . 53588 1 960 . 1 . 1 88 88 PHE CA C 13 59.309 0.036 . 1 . . . . . 108 PHE CA . 53588 1 961 . 1 . 1 88 88 PHE CB C 13 41.098 0.013 . 1 . . . . . 108 PHE CB . 53588 1 962 . 1 . 1 88 88 PHE N N 15 130.694 0.005 . 1 . . . . . 108 PHE N . 53588 1 stop_ save_