data_36153 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36153 _Entry.Title ; GB1 structure determination in living eukaryotic cells by in-cell NMR spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-10 _Entry.Accession_date 2019-01-25 _Entry.Last_release_date 2019-01-25 _Entry.Original_release_date 2019-01-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36153 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 T. Tanaka T. . . . 36153 2 I. Teppei I. . . . 36153 3 H. Kamoshida H. . . . 36153 4 M. Mishima M. . . . 36153 5 M. Shirakawa M. . . . 36153 6 P. Guentert P. . . . 36153 7 Y. Ito Y. . . . 36153 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'IMMUNE SYSTEM' . 36153 PROTEIN . 36153 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36153 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 36153 '15N chemical shifts' 61 36153 '1H chemical shifts' 238 36153 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 . . 2025-10-11 . original BMRB . 36153 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5Z4B . 36153 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36153 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 30938016 _Citation.DOI 10.1002/anie.201900840 _Citation.Full_citation . _Citation.Title ; High-Resolution Protein 3D Structure Determination in Living Eukaryotic Cells. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem Int Ed Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 58 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1433-7851 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 7284 _Citation.Page_last 7288 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Takashi Tanaka T. . . . 36153 1 2 Teppei Ikeya T. . . . 36153 1 3 Hajime Kamoshida H. . . . 36153 1 4 Yusuke Suemoto Y. . . . 36153 1 5 Masaki Mishima M. . . . 36153 1 6 Masahiro Shirakawa M. . . . 36153 1 7 Peter Guntert P. . . . 36153 1 8 Yutaka Ito Y. . . . 36153 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36153 _Assembly.ID 1 _Assembly.Name 'in living eukaryotic cells by in-cell' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 6258.835 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36153 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 MET 1 . A 1 MET . start . . 36153 1 . 1 1 10 GLY 10 . A 10 GLY . middle no . 36153 1 . 1 1 11 LYS 11 . A 11 LYS . middle . . 36153 1 . 1 1 12 THR 12 . A 12 THR . middle . . 36153 1 . 1 1 13 LEU 13 . A 13 LEU . middle . . 36153 1 . 1 1 14 LYS 14 . A 14 LYS . middle . . 36153 1 . 1 1 15 GLY 15 . A 15 GLY . middle no . 36153 1 . 1 1 16 GLU 16 . A 16 GLU . middle . . 36153 1 . 1 1 17 THR 17 . A 17 THR . middle . . 36153 1 . 1 1 18 THR 18 . A 18 THR . middle . . 36153 1 . 1 1 19 THR 19 . A 19 THR . middle . . 36153 1 . 1 1 2 GLY 2 . A 2 GLY . middle no . 36153 1 . 1 1 20 GLU 20 . A 20 GLU . middle . . 36153 1 . 1 1 21 ALA 21 . A 21 ALA . middle . . 36153 1 . 1 1 22 VAL 22 . A 22 VAL . middle . . 36153 1 . 1 1 23 ASP 23 . A 23 ASP . middle . . 36153 1 . 1 1 24 ALA 24 . A 24 ALA . middle . . 36153 1 . 1 1 25 ALA 25 . A 25 ALA . middle . . 36153 1 . 1 1 26 THR 26 . A 26 THR . middle . . 36153 1 . 1 1 27 ALA 27 . A 27 ALA . middle . . 36153 1 . 1 1 28 GLU 28 . A 28 GLU . middle . . 36153 1 . 1 1 29 LYS 29 . A 29 LYS . middle . . 36153 1 . 1 1 3 THR 3 . A 3 THR . middle . . 36153 1 . 1 1 30 VAL 30 . A 30 VAL . middle . . 36153 1 . 1 1 31 PHE 31 . A 31 PHE . middle . . 36153 1 . 1 1 32 LYS 32 . A 32 LYS . middle . . 36153 1 . 1 1 33 GLN 33 . A 33 GLN . middle . . 36153 1 . 1 1 34 TYR 34 . A 34 TYR . middle . . 36153 1 . 1 1 35 ALA 35 . A 35 ALA . middle . . 36153 1 . 1 1 36 ASN 36 . A 36 ASN . middle . . 36153 1 . 1 1 37 ASP 37 . A 37 ASP . middle . . 36153 1 . 1 1 38 ASN 38 . A 38 ASN . middle . . 36153 1 . 1 1 39 GLY 39 . A 39 GLY . middle no . 36153 1 . 1 1 4 TYR 4 . A 4 TYR . middle . . 36153 1 . 1 1 40 VAL 40 . A 40 VAL . middle . . 36153 1 . 1 1 41 ASP 41 . A 41 ASP . middle . . 36153 1 . 1 1 42 GLY 42 . A 42 GLY . middle no . 36153 1 . 1 1 43 GLU 43 . A 43 GLU . middle . . 36153 1 . 1 1 44 TRP 44 . A 44 TRP . middle . . 36153 1 . 1 1 45 THR 45 . A 45 THR . middle . . 36153 1 . 1 1 46 TYR 46 . A 46 TYR . middle . . 36153 1 . 1 1 47 ASP 47 . A 47 ASP . middle . . 36153 1 . 1 1 48 ASP 48 . A 48 ASP . middle . . 36153 1 . 1 1 49 ALA 49 . A 49 ALA . middle . . 36153 1 . 1 1 5 LYS 5 . A 5 LYS . middle . . 36153 1 . 1 1 50 THR 50 . A 50 THR . middle . . 36153 1 . 1 1 51 LYS 51 . A 51 LYS . middle . . 36153 1 . 1 1 52 THR 52 . A 52 THR . middle . . 36153 1 . 1 1 53 PHE 53 . A 53 PHE . middle . . 36153 1 . 1 1 54 THR 54 . A 54 THR . middle . . 36153 1 . 1 1 55 VAL 55 . A 55 VAL . middle . . 36153 1 . 1 1 56 THR 56 . A 56 THR . middle . . 36153 1 . 1 1 57 GLU 57 . A 57 GLU . end . . 36153 1 . 1 1 6 LEU 6 . A 6 LEU . middle . . 36153 1 . 1 1 7 ILE 7 . A 7 ILE . middle . . 36153 1 . 1 1 8 LEU 8 . A 8 LEU . middle . . 36153 1 . 1 1 9 ASN 9 . A 9 ASN . middle . . 36153 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36153 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Protein LG' _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGTYKLILNGKTLKGETTTE AVDAATAEKVFKQYANDNGV DGEWTYDDATKTFTVTE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'IgG_binding_B domain,B1 domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6258.835 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 36153 1 2 2 GLY . 36153 1 3 3 THR . 36153 1 4 4 TYR . 36153 1 5 5 LYS . 36153 1 6 6 LEU . 36153 1 7 7 ILE . 36153 1 8 8 LEU . 36153 1 9 9 ASN . 36153 1 10 10 GLY . 36153 1 11 11 LYS . 36153 1 12 12 THR . 36153 1 13 13 LEU . 36153 1 14 14 LYS . 36153 1 15 15 GLY . 36153 1 16 16 GLU . 36153 1 17 17 THR . 36153 1 18 18 THR . 36153 1 19 19 THR . 36153 1 20 20 GLU . 36153 1 21 21 ALA . 36153 1 22 22 VAL . 36153 1 23 23 ASP . 36153 1 24 24 ALA . 36153 1 25 25 ALA . 36153 1 26 26 THR . 36153 1 27 27 ALA . 36153 1 28 28 GLU . 36153 1 29 29 LYS . 36153 1 30 30 VAL . 36153 1 31 31 PHE . 36153 1 32 32 LYS . 36153 1 33 33 GLN . 36153 1 34 34 TYR . 36153 1 35 35 ALA . 36153 1 36 36 ASN . 36153 1 37 37 ASP . 36153 1 38 38 ASN . 36153 1 39 39 GLY . 36153 1 40 40 VAL . 36153 1 41 41 ASP . 36153 1 42 42 GLY . 36153 1 43 43 GLU . 36153 1 44 44 TRP . 36153 1 45 45 THR . 36153 1 46 46 TYR . 36153 1 47 47 ASP . 36153 1 48 48 ASP . 36153 1 49 49 ALA . 36153 1 50 50 THR . 36153 1 51 51 LYS . 36153 1 52 52 THR . 36153 1 53 53 PHE . 36153 1 54 54 THR . 36153 1 55 55 VAL . 36153 1 56 56 THR . 36153 1 57 57 GLU . 36153 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 36153 1 . GLY 2 2 36153 1 . THR 3 3 36153 1 . TYR 4 4 36153 1 . LYS 5 5 36153 1 . LEU 6 6 36153 1 . ILE 7 7 36153 1 . LEU 8 8 36153 1 . ASN 9 9 36153 1 . GLY 10 10 36153 1 . LYS 11 11 36153 1 . THR 12 12 36153 1 . LEU 13 13 36153 1 . LYS 14 14 36153 1 . GLY 15 15 36153 1 . GLU 16 16 36153 1 . THR 17 17 36153 1 . THR 18 18 36153 1 . THR 19 19 36153 1 . GLU 20 20 36153 1 . ALA 21 21 36153 1 . VAL 22 22 36153 1 . ASP 23 23 36153 1 . ALA 24 24 36153 1 . ALA 25 25 36153 1 . THR 26 26 36153 1 . ALA 27 27 36153 1 . GLU 28 28 36153 1 . LYS 29 29 36153 1 . VAL 30 30 36153 1 . PHE 31 31 36153 1 . LYS 32 32 36153 1 . GLN 33 33 36153 1 . TYR 34 34 36153 1 . ALA 35 35 36153 1 . ASN 36 36 36153 1 . ASP 37 37 36153 1 . ASN 38 38 36153 1 . GLY 39 39 36153 1 . VAL 40 40 36153 1 . ASP 41 41 36153 1 . GLY 42 42 36153 1 . GLU 43 43 36153 1 . TRP 44 44 36153 1 . THR 45 45 36153 1 . TYR 46 46 36153 1 . ASP 47 47 36153 1 . ASP 48 48 36153 1 . ALA 49 49 36153 1 . THR 50 50 36153 1 . LYS 51 51 36153 1 . THR 52 52 36153 1 . PHE 53 53 36153 1 . THR 54 54 36153 1 . VAL 55 55 36153 1 . THR 56 56 36153 1 . GLU 57 57 36153 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36153 _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 . 1260 organism . 'Finegoldia magna' 'Peptostreptococcus magnus' . . Bacteria Bacillati Finegoldia magna . . . . . . . . . . . . . 36153 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 36153 _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' 'Spodoptera frugiperda' 'fall armyworm' . 7108 Spodoptera frugiperda . . . . . . . . . . 36153 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36153 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 uM [U-100% 15N] GB1, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB1 '[U-100% 15N]' 1 $assembly 1 $entity_1 . protein 50 . . uM 12 . . . 36153 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36153 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36153 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36153 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 uM [U-100% 13C; U-100% 15N] GB1, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB1 '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . protein 50 . . uM 12 . . . 36153 2 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36153 2 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36153 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 36153 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 36153 1 pH . . pH 36153 1 pressure 1 . atm 36153 1 temperature 300 . K 36153 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36153 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36153 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36153 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36153 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36153 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36153 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36153 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36153 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36153 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36153 _Software.ID 4 _Software.Type . _Software.Name AZARA _Software.Version 2.8.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 36153 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36153 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36153 _Software.ID 5 _Software.Type . _Software.Name OPAL _Software.Version 1.4 _Software.DOI . _Software.Details 'OPALp version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Luginbuhl, Guntert, Billeter and Wuthrich' . . 36153 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36153 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 36153 _Software.ID 6 _Software.Type . _Software.Name TALOS-N _Software.Version 4.12 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 36153 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36153 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 36153 _Software.ID 7 _Software.Type . _Software.Name Molmol _Software.Version 2.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 36153 7 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36153 7 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 36153 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36153 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 36153 1 stop_ 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 36153 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36153 1 2 '2D 1H-13C HSQC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36153 1 3 '3D HNCO' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36153 1 4 '3D HNCA' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36153 1 5 '3D HN(CO)CA' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36153 1 6 '3D CBCA(CO)NH' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36153 1 7 '3D HBHA(CO)NH' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36153 1 8 '3D HCCH-TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36153 1 9 '3D 1H-15N NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36153 1 10 '3D 1H-13C NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36153 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 36153 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 36153 1 H 1 DSS protons . . . . ppm 0.000 internal direct 1.0 . . . . . 36153 1 N 15 DSS nitrogen . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 36153 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 36153 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36153 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36153 1 3 '3D HNCO' 1 $sample_1 isotropic 36153 1 4 '3D HNCA' 1 $sample_1 isotropic 36153 1 5 '3D HN(CO)CA' 1 $sample_1 isotropic 36153 1 6 '3D CBCA(CO)NH' 1 $sample_1 isotropic 36153 1 7 '3D HBHA(CO)NH' 1 $sample_1 isotropic 36153 1 8 '3D HCCH-TOCSY' 1 $sample_1 isotropic 36153 1 9 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36153 1 10 '3D 1H-13C NOESY' 1 $sample_1 isotropic 36153 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET HA H 1 4.255 0.000 . 1 . . . . A 1 MET HA . 36153 1 2 . 1 . 1 1 1 MET HB2 H 1 2.115 0.008 . . . . . . A 1 MET HB2 . 36153 1 3 . 1 . 1 1 1 MET C C 13 172.398 0.000 . 1 . . . . A 1 MET C . 36153 1 4 . 1 . 1 1 1 MET CA C 13 54.861 0.073 . 1 . . . . A 1 MET CA . 36153 1 5 . 1 . 1 1 1 MET CB C 13 33.420 0.000 . 1 . . . . A 1 MET CB . 36153 1 6 . 1 . 1 2 2 GLY H H 1 8.534 0.024 . 1 . . . . A 2 GLY H . 36153 1 7 . 1 . 1 2 2 GLY HA2 H 1 3.781 0.035 . . . . . . A 2 GLY HA2 . 36153 1 8 . 1 . 1 2 2 GLY HA3 H 1 4.259 0.005 . . . . . . A 2 GLY HA3 . 36153 1 9 . 1 . 1 2 2 GLY C C 13 171.311 0.000 . 1 . . . . A 2 GLY C . 36153 1 10 . 1 . 1 2 2 GLY CA C 13 44.727 0.086 . 1 . . . . A 2 GLY CA . 36153 1 11 . 1 . 1 2 2 GLY N N 15 113.510 0.108 . 1 . . . . A 2 GLY N . 36153 1 12 . 1 . 1 3 3 THR H H 1 8.098 0.026 . 1 . . . . A 3 THR H . 36153 1 13 . 1 . 1 3 3 THR HB H 1 3.824 0.000 . 1 . . . . A 3 THR HB . 36153 1 14 . 1 . 1 3 3 THR C C 13 174.009 0.000 . 1 . . . . A 3 THR C . 36153 1 15 . 1 . 1 3 3 THR CA C 13 62.800 0.097 . 1 . . . . A 3 THR CA . 36153 1 16 . 1 . 1 3 3 THR CB C 13 69.547 0.000 . 1 . . . . A 3 THR CB . 36153 1 17 . 1 . 1 3 3 THR N N 15 118.293 0.247 . 1 . . . . A 3 THR N . 36153 1 18 . 1 . 1 4 4 TYR H H 1 9.299 0.027 . 1 . . . . A 4 TYR H . 36153 1 19 . 1 . 1 4 4 TYR HA H 1 5.300 0.040 . 1 . . . . A 4 TYR HA . 36153 1 20 . 1 . 1 4 4 TYR HB2 H 1 3.394 0.008 . . . . . . A 4 TYR HB2 . 36153 1 21 . 1 . 1 4 4 TYR HD1 H 1 7.156 0.022 . . . . . . A 4 TYR HD1 . 36153 1 22 . 1 . 1 4 4 TYR HD2 H 1 7.156 0.022 . . . . . . A 4 TYR HD2 . 36153 1 23 . 1 . 1 4 4 TYR HE1 H 1 6.934 0.035 . . . . . . A 4 TYR HE1 . 36153 1 24 . 1 . 1 4 4 TYR HE2 H 1 6.934 0.035 . . . . . . A 4 TYR HE2 . 36153 1 25 . 1 . 1 4 4 TYR C C 13 174.252 0.000 . 1 . . . . A 4 TYR C . 36153 1 26 . 1 . 1 4 4 TYR CA C 13 56.876 0.166 . 1 . . . . A 4 TYR CA . 36153 1 27 . 1 . 1 4 4 TYR CB C 13 42.789 0.000 . 1 . . . . A 4 TYR CB . 36153 1 28 . 1 . 1 4 4 TYR CD1 C 13 133.357 0.254 . . . . . . A 4 TYR CD1 . 36153 1 29 . 1 . 1 4 4 TYR CE1 C 13 117.547 0.221 . . . . . . A 4 TYR CE1 . 36153 1 30 . 1 . 1 4 4 TYR N N 15 128.139 0.218 . 1 . . . . A 4 TYR N . 36153 1 31 . 1 . 1 5 5 LYS H H 1 9.127 0.018 . 1 . . . . A 5 LYS H . 36153 1 32 . 1 . 1 5 5 LYS HA H 1 5.240 0.017 . 1 . . . . A 5 LYS HA . 36153 1 33 . 1 . 1 5 5 LYS HB2 H 1 1.847 0.000 . . . . . . A 5 LYS HB2 . 36153 1 34 . 1 . 1 5 5 LYS C C 13 172.729 0.000 . 1 . . . . A 5 LYS C . 36153 1 35 . 1 . 1 5 5 LYS CA C 13 55.027 0.028 . 1 . . . . A 5 LYS CA . 36153 1 36 . 1 . 1 5 5 LYS CB C 13 35.941 0.000 . 1 . . . . A 5 LYS CB . 36153 1 37 . 1 . 1 5 5 LYS N N 15 124.678 0.161 . 1 . . . . A 5 LYS N . 36153 1 38 . 1 . 1 6 6 LEU H H 1 8.616 0.024 . 1 . . . . A 6 LEU H . 36153 1 39 . 1 . 1 6 6 LEU HA H 1 4.947 0.058 . 1 . . . . A 6 LEU HA . 36153 1 40 . 1 . 1 6 6 LEU HD11 H 1 0.567 0.024 . . . . . . A 6 LEU HD11 . 36153 1 41 . 1 . 1 6 6 LEU HD12 H 1 0.567 0.024 . . . . . . A 6 LEU HD12 . 36153 1 42 . 1 . 1 6 6 LEU HD13 H 1 0.567 0.024 . . . . . . A 6 LEU HD13 . 36153 1 43 . 1 . 1 6 6 LEU HD21 H 1 0.505 0.014 . . . . . . A 6 LEU HD21 . 36153 1 44 . 1 . 1 6 6 LEU HD22 H 1 0.505 0.014 . . . . . . A 6 LEU HD22 . 36153 1 45 . 1 . 1 6 6 LEU HD23 H 1 0.505 0.014 . . . . . . A 6 LEU HD23 . 36153 1 46 . 1 . 1 6 6 LEU C C 13 174.509 0.000 . 1 . . . . A 6 LEU C . 36153 1 47 . 1 . 1 6 6 LEU CA C 13 52.520 0.209 . 1 . . . . A 6 LEU CA . 36153 1 48 . 1 . 1 6 6 LEU CB C 13 42.670 0.242 . 1 . . . . A 6 LEU CB . 36153 1 49 . 1 . 1 6 6 LEU CD1 C 13 25.870 0.313 . . . . . . A 6 LEU CD1 . 36153 1 50 . 1 . 1 6 6 LEU CD2 C 13 24.622 0.152 . . . . . . A 6 LEU CD2 . 36153 1 51 . 1 . 1 6 6 LEU N N 15 128.478 0.177 . 1 . . . . A 6 LEU N . 36153 1 52 . 1 . 1 7 7 ILE H H 1 9.084 0.021 . 1 . . . . A 7 ILE H . 36153 1 53 . 1 . 1 7 7 ILE HA H 1 4.288 0.019 . 1 . . . . A 7 ILE HA . 36153 1 54 . 1 . 1 7 7 ILE HB H 1 1.949 0.021 . 1 . . . . A 7 ILE HB . 36153 1 55 . 1 . 1 7 7 ILE HG21 H 1 0.780 0.041 . 1 . . . . A 7 ILE HG21 . 36153 1 56 . 1 . 1 7 7 ILE HG22 H 1 0.780 0.041 . 1 . . . . A 7 ILE HG22 . 36153 1 57 . 1 . 1 7 7 ILE HG23 H 1 0.780 0.041 . 1 . . . . A 7 ILE HG23 . 36153 1 58 . 1 . 1 7 7 ILE HD11 H 1 0.741 0.014 . 1 . . . . A 7 ILE HD11 . 36153 1 59 . 1 . 1 7 7 ILE HD12 H 1 0.741 0.014 . 1 . . . . A 7 ILE HD12 . 36153 1 60 . 1 . 1 7 7 ILE HD13 H 1 0.741 0.014 . 1 . . . . A 7 ILE HD13 . 36153 1 61 . 1 . 1 7 7 ILE C C 13 174.659 0.000 . 1 . . . . A 7 ILE C . 36153 1 62 . 1 . 1 7 7 ILE CA C 13 60.280 0.235 . 1 . . . . A 7 ILE CA . 36153 1 63 . 1 . 1 7 7 ILE CB C 13 38.205 0.214 . 1 . . . . A 7 ILE CB . 36153 1 64 . 1 . 1 7 7 ILE CG2 C 13 17.067 0.216 . 1 . . . . A 7 ILE CG2 . 36153 1 65 . 1 . 1 7 7 ILE CD1 C 13 12.722 0.185 . 1 . . . . A 7 ILE CD1 . 36153 1 66 . 1 . 1 7 7 ILE N N 15 128.239 0.186 . 1 . . . . A 7 ILE N . 36153 1 67 . 1 . 1 8 8 LEU H H 1 8.695 0.020 . 1 . . . . A 8 LEU H . 36153 1 68 . 1 . 1 8 8 LEU HA H 1 4.392 0.018 . 1 . . . . A 8 LEU HA . 36153 1 69 . 1 . 1 8 8 LEU HB2 H 1 1.383 0.029 . . . . . . A 8 LEU HB2 . 36153 1 70 . 1 . 1 8 8 LEU HB3 H 1 1.297 0.034 . . . . . . A 8 LEU HB3 . 36153 1 71 . 1 . 1 8 8 LEU HD11 H 1 0.735 0.028 . . . . . . A 8 LEU HD11 . 36153 1 72 . 1 . 1 8 8 LEU HD12 H 1 0.735 0.028 . . . . . . A 8 LEU HD12 . 36153 1 73 . 1 . 1 8 8 LEU HD13 H 1 0.735 0.028 . . . . . . A 8 LEU HD13 . 36153 1 74 . 1 . 1 8 8 LEU C C 13 174.730 0.000 . 1 . . . . A 8 LEU C . 36153 1 75 . 1 . 1 8 8 LEU CA C 13 54.559 0.276 . 1 . . . . A 8 LEU CA . 36153 1 76 . 1 . 1 8 8 LEU CB C 13 41.987 0.000 . 1 . . . . A 8 LEU CB . 36153 1 77 . 1 . 1 8 8 LEU CD1 C 13 25.601 0.245 . . . . . . A 8 LEU CD1 . 36153 1 78 . 1 . 1 8 8 LEU N N 15 127.720 0.244 . 1 . . . . A 8 LEU N . 36153 1 79 . 1 . 1 9 9 ASN H H 1 8.886 0.025 . 1 . . . . A 9 ASN H . 36153 1 80 . 1 . 1 9 9 ASN HA H 1 5.257 0.024 . 1 . . . . A 9 ASN HA . 36153 1 81 . 1 . 1 9 9 ASN HB2 H 1 3.006 0.033 . . . . . . A 9 ASN HB2 . 36153 1 82 . 1 . 1 9 9 ASN HD21 H 1 7.120 0.016 . . . . . . A 9 ASN HD21 . 36153 1 83 . 1 . 1 9 9 ASN HD22 H 1 6.769 0.015 . . . . . . A 9 ASN HD22 . 36153 1 84 . 1 . 1 9 9 ASN C C 13 175.750 0.000 . 1 . . . . A 9 ASN C . 36153 1 85 . 1 . 1 9 9 ASN CA C 13 50.888 0.078 . 1 . . . . A 9 ASN CA . 36153 1 86 . 1 . 1 9 9 ASN CB C 13 37.888 0.000 . 1 . . . . A 9 ASN CB . 36153 1 87 . 1 . 1 9 9 ASN N N 15 128.416 0.194 . 1 . . . . A 9 ASN N . 36153 1 88 . 1 . 1 9 9 ASN ND2 N 15 113.085 0.194 . 1 . . . . A 9 ASN ND2 . 36153 1 89 . 1 . 1 10 10 GLY H H 1 7.894 0.023 . 1 . . . . A 10 GLY H . 36153 1 90 . 1 . 1 10 10 GLY HA2 H 1 4.361 0.032 . . . . . . A 10 GLY HA2 . 36153 1 91 . 1 . 1 10 10 GLY HA3 H 1 4.049 0.025 . . . . . . A 10 GLY HA3 . 36153 1 92 . 1 . 1 10 10 GLY C C 13 173.452 0.000 . 1 . . . . A 10 GLY C . 36153 1 93 . 1 . 1 10 10 GLY CA C 13 44.650 0.153 . 1 . . . . A 10 GLY CA . 36153 1 94 . 1 . 1 10 10 GLY N N 15 111.500 0.151 . 1 . . . . A 10 GLY N . 36153 1 95 . 1 . 1 11 11 LYS H H 1 9.464 0.022 . 1 . . . . A 11 LYS H . 36153 1 96 . 1 . 1 11 11 LYS HA H 1 4.013 0.033 . 1 . . . . A 11 LYS HA . 36153 1 97 . 1 . 1 11 11 LYS HB2 H 1 1.899 0.000 . . . . . . A 11 LYS HB2 . 36153 1 98 . 1 . 1 11 11 LYS C C 13 178.861 0.000 . 1 . . . . A 11 LYS C . 36153 1 99 . 1 . 1 11 11 LYS CA C 13 59.108 0.104 . 1 . . . . A 11 LYS CA . 36153 1 100 . 1 . 1 11 11 LYS CB C 13 32.600 0.000 . 1 . . . . A 11 LYS CB . 36153 1 101 . 1 . 1 11 11 LYS N N 15 123.009 0.177 . 1 . . . . A 11 LYS N . 36153 1 102 . 1 . 1 12 12 THR H H 1 8.791 0.023 . 1 . . . . A 12 THR H . 36153 1 103 . 1 . 1 12 12 THR HA H 1 4.380 0.033 . 1 . . . . A 12 THR HA . 36153 1 104 . 1 . 1 12 12 THR HB H 1 4.212 0.000 . 1 . . . . A 12 THR HB . 36153 1 105 . 1 . 1 12 12 THR C C 13 173.689 0.000 . 1 . . . . A 12 THR C . 36153 1 106 . 1 . 1 12 12 THR CA C 13 61.628 0.021 . 1 . . . . A 12 THR CA . 36153 1 107 . 1 . 1 12 12 THR CB C 13 69.800 0.000 . 1 . . . . A 12 THR CB . 36153 1 108 . 1 . 1 12 12 THR N N 15 110.328 0.165 . 1 . . . . A 12 THR N . 36153 1 109 . 1 . 1 13 13 LEU H H 1 7.339 0.024 . 1 . . . . A 13 LEU H . 36153 1 110 . 1 . 1 13 13 LEU HA H 1 4.362 0.059 . 1 . . . . A 13 LEU HA . 36153 1 111 . 1 . 1 13 13 LEU HB2 H 1 1.529 0.003 . . . . . . A 13 LEU HB2 . 36153 1 112 . 1 . 1 13 13 LEU HB3 H 1 1.637 0.026 . . . . . . A 13 LEU HB3 . 36153 1 113 . 1 . 1 13 13 LEU C C 13 173.264 0.000 . 1 . . . . A 13 LEU C . 36153 1 114 . 1 . 1 13 13 LEU CA C 13 55.033 0.105 . 1 . . . . A 13 LEU CA . 36153 1 115 . 1 . 1 13 13 LEU CB C 13 42.707 0.370 . 1 . . . . A 13 LEU CB . 36153 1 116 . 1 . 1 13 13 LEU N N 15 127.300 0.218 . 1 . . . . A 13 LEU N . 36153 1 117 . 1 . 1 14 14 LYS H H 1 8.093 0.019 . 1 . . . . A 14 LYS H . 36153 1 118 . 1 . 1 14 14 LYS HA H 1 5.169 0.060 . 1 . . . . A 14 LYS HA . 36153 1 119 . 1 . 1 14 14 LYS C C 13 176.374 0.000 . 1 . . . . A 14 LYS C . 36153 1 120 . 1 . 1 14 14 LYS CA C 13 53.656 0.130 . 1 . . . . A 14 LYS CA . 36153 1 121 . 1 . 1 14 14 LYS CB C 13 34.995 0.000 . 1 . . . . A 14 LYS CB . 36153 1 122 . 1 . 1 14 14 LYS N N 15 125.580 0.152 . 1 . . . . A 14 LYS N . 36153 1 123 . 1 . 1 15 15 GLY H H 1 8.401 0.018 . 1 . . . . A 15 GLY H . 36153 1 124 . 1 . 1 15 15 GLY HA2 H 1 4.224 0.000 . . . . . . A 15 GLY HA2 . 36153 1 125 . 1 . 1 15 15 GLY HA3 H 1 4.700 0.055 . . . . . . A 15 GLY HA3 . 36153 1 126 . 1 . 1 15 15 GLY C C 13 171.257 0.000 . 1 . . . . A 15 GLY C . 36153 1 127 . 1 . 1 15 15 GLY CA C 13 45.077 0.088 . 1 . . . . A 15 GLY CA . 36153 1 128 . 1 . 1 15 15 GLY N N 15 111.046 0.207 . 1 . . . . A 15 GLY N . 36153 1 129 . 1 . 1 16 16 GLU H H 1 8.376 0.014 . 1 . . . . A 16 GLU H . 36153 1 130 . 1 . 1 16 16 GLU HA H 1 5.567 0.014 . 1 . . . . A 16 GLU HA . 36153 1 131 . 1 . 1 16 16 GLU HB2 H 1 2.067 0.005 . . . . . . A 16 GLU HB2 . 36153 1 132 . 1 . 1 16 16 GLU HB3 H 1 1.811 0.005 . . . . . . A 16 GLU HB3 . 36153 1 133 . 1 . 1 16 16 GLU C C 13 175.139 0.000 . 1 . . . . A 16 GLU C . 36153 1 134 . 1 . 1 16 16 GLU CA C 13 54.778 0.217 . 1 . . . . A 16 GLU CA . 36153 1 135 . 1 . 1 16 16 GLU N N 15 120.620 0.191 . 1 . . . . A 16 GLU N . 36153 1 136 . 1 . 1 17 17 THR H H 1 8.714 0.025 . 1 . . . . A 17 THR H . 36153 1 137 . 1 . 1 17 17 THR HG21 H 1 0.409 0.020 . 1 . . . . A 17 THR HG21 . 36153 1 138 . 1 . 1 17 17 THR HG22 H 1 0.409 0.020 . 1 . . . . A 17 THR HG22 . 36153 1 139 . 1 . 1 17 17 THR HG23 H 1 0.409 0.020 . 1 . . . . A 17 THR HG23 . 36153 1 140 . 1 . 1 17 17 THR C C 13 171.919 0.000 . 1 . . . . A 17 THR C . 36153 1 141 . 1 . 1 17 17 THR CA C 13 60.574 0.219 . 1 . . . . A 17 THR CA . 36153 1 142 . 1 . 1 17 17 THR CB C 13 69.539 0.000 . 1 . . . . A 17 THR CB . 36153 1 143 . 1 . 1 17 17 THR CG2 C 13 19.138 0.275 . 1 . . . . A 17 THR CG2 . 36153 1 144 . 1 . 1 17 17 THR N N 15 117.737 0.179 . 1 . . . . A 17 THR N . 36153 1 145 . 1 . 1 18 18 THR H H 1 8.042 0.013 . 1 . . . . A 18 THR H . 36153 1 146 . 1 . 1 18 18 THR HA H 1 5.834 0.035 . 1 . . . . A 18 THR HA . 36153 1 147 . 1 . 1 18 18 THR C C 13 173.931 0.000 . 1 . . . . A 18 THR C . 36153 1 148 . 1 . 1 18 18 THR CA C 13 59.817 0.272 . 1 . . . . A 18 THR CA . 36153 1 149 . 1 . 1 18 18 THR CB C 13 73.270 0.000 . 1 . . . . A 18 THR CB . 36153 1 150 . 1 . 1 18 18 THR N N 15 113.728 0.179 . 1 . . . . A 18 THR N . 36153 1 151 . 1 . 1 19 19 THR H H 1 9.073 0.021 . 1 . . . . A 19 THR H . 36153 1 152 . 1 . 1 19 19 THR HA H 1 4.731 0.002 . 1 . . . . A 19 THR HA . 36153 1 153 . 1 . 1 19 19 THR HB H 1 3.900 0.000 . 1 . . . . A 19 THR HB . 36153 1 154 . 1 . 1 19 19 THR HG21 H 1 0.471 0.019 . 1 . . . . A 19 THR HG21 . 36153 1 155 . 1 . 1 19 19 THR HG22 H 1 0.471 0.019 . 1 . . . . A 19 THR HG22 . 36153 1 156 . 1 . 1 19 19 THR HG23 H 1 0.471 0.019 . 1 . . . . A 19 THR HG23 . 36153 1 157 . 1 . 1 19 19 THR C C 13 171.132 0.000 . 1 . . . . A 19 THR C . 36153 1 158 . 1 . 1 19 19 THR CA C 13 62.066 0.168 . 1 . . . . A 19 THR CA . 36153 1 159 . 1 . 1 19 19 THR CG2 C 13 19.084 0.191 . 1 . . . . A 19 THR CG2 . 36153 1 160 . 1 . 1 19 19 THR N N 15 116.677 0.145 . 1 . . . . A 19 THR N . 36153 1 161 . 1 . 1 20 20 GLU H H 1 8.016 0.023 . 1 . . . . A 20 GLU H . 36153 1 162 . 1 . 1 20 20 GLU HA H 1 5.517 0.033 . 1 . . . . A 20 GLU HA . 36153 1 163 . 1 . 1 20 20 GLU HB2 H 1 1.936 0.029 . . . . . . A 20 GLU HB2 . 36153 1 164 . 1 . 1 20 20 GLU C C 13 176.349 0.000 . 1 . . . . A 20 GLU C . 36153 1 165 . 1 . 1 20 20 GLU CA C 13 54.848 0.182 . 1 . . . . A 20 GLU CA . 36153 1 166 . 1 . 1 20 20 GLU CB C 13 31.160 0.000 . 1 . . . . A 20 GLU CB . 36153 1 167 . 1 . 1 20 20 GLU N N 15 127.105 0.142 . 1 . . . . A 20 GLU N . 36153 1 168 . 1 . 1 21 21 ALA H H 1 9.139 0.028 . 1 . . . . A 21 ALA H . 36153 1 169 . 1 . 1 21 21 ALA HA H 1 4.925 0.000 . 1 . . . . A 21 ALA HA . 36153 1 170 . 1 . 1 21 21 ALA HB1 H 1 1.236 0.028 . 1 . . . . A 21 ALA HB1 . 36153 1 171 . 1 . 1 21 21 ALA HB2 H 1 1.236 0.028 . 1 . . . . A 21 ALA HB2 . 36153 1 172 . 1 . 1 21 21 ALA HB3 H 1 1.236 0.028 . 1 . . . . A 21 ALA HB3 . 36153 1 173 . 1 . 1 21 21 ALA C C 13 177.448 0.000 . 1 . . . . A 21 ALA C . 36153 1 174 . 1 . 1 21 21 ALA CA C 13 51.138 0.118 . 1 . . . . A 21 ALA CA . 36153 1 175 . 1 . 1 21 21 ALA CB C 13 23.698 0.062 . 1 . . . . A 21 ALA CB . 36153 1 176 . 1 . 1 21 21 ALA N N 15 126.756 0.186 . 1 . . . . A 21 ALA N . 36153 1 177 . 1 . 1 22 22 VAL H H 1 8.549 0.029 . 1 . . . . A 22 VAL H . 36153 1 178 . 1 . 1 22 22 VAL HA H 1 3.704 0.007 . 1 . . . . A 22 VAL HA . 36153 1 179 . 1 . 1 22 22 VAL HB H 1 2.169 0.034 . 1 . . . . A 22 VAL HB . 36153 1 180 . 1 . 1 22 22 VAL HG11 H 1 0.987 0.021 . . . . . . A 22 VAL HG11 . 36153 1 181 . 1 . 1 22 22 VAL HG12 H 1 0.987 0.021 . . . . . . A 22 VAL HG12 . 36153 1 182 . 1 . 1 22 22 VAL HG13 H 1 0.987 0.021 . . . . . . A 22 VAL HG13 . 36153 1 183 . 1 . 1 22 22 VAL HG21 H 1 0.969 0.014 . . . . . . A 22 VAL HG21 . 36153 1 184 . 1 . 1 22 22 VAL HG22 H 1 0.969 0.014 . . . . . . A 22 VAL HG22 . 36153 1 185 . 1 . 1 22 22 VAL HG23 H 1 0.969 0.014 . . . . . . A 22 VAL HG23 . 36153 1 186 . 1 . 1 22 22 VAL C C 13 174.681 0.000 . 1 . . . . A 22 VAL C . 36153 1 187 . 1 . 1 22 22 VAL CA C 13 64.162 0.238 . 1 . . . . A 22 VAL CA . 36153 1 188 . 1 . 1 22 22 VAL CB C 13 32.648 0.000 . 1 . . . . A 22 VAL CB . 36153 1 189 . 1 . 1 22 22 VAL CG1 C 13 20.708 0.222 . . . . . . A 22 VAL CG1 . 36153 1 190 . 1 . 1 22 22 VAL CG2 C 13 19.409 0.124 . . . . . . A 22 VAL CG2 . 36153 1 191 . 1 . 1 22 22 VAL N N 15 117.904 0.213 . 1 . . . . A 22 VAL N . 36153 1 192 . 1 . 1 23 23 ASP H H 1 7.278 0.027 . 1 . . . . A 23 ASP H . 36153 1 193 . 1 . 1 23 23 ASP HA H 1 4.824 0.049 . 1 . . . . A 23 ASP HA . 36153 1 194 . 1 . 1 23 23 ASP C C 13 174.397 0.000 . 1 . . . . A 23 ASP C . 36153 1 195 . 1 . 1 23 23 ASP CA C 13 52.204 0.008 . 1 . . . . A 23 ASP CA . 36153 1 196 . 1 . 1 23 23 ASP N N 15 117.039 0.229 . 1 . . . . A 23 ASP N . 36153 1 197 . 1 . 1 24 24 ALA H H 1 8.320 0.028 . 1 . . . . A 24 ALA H . 36153 1 198 . 1 . 1 24 24 ALA HA H 1 3.333 0.045 . 1 . . . . A 24 ALA HA . 36153 1 199 . 1 . 1 24 24 ALA HB1 H 1 1.199 0.037 . 1 . . . . A 24 ALA HB1 . 36153 1 200 . 1 . 1 24 24 ALA HB2 H 1 1.199 0.037 . 1 . . . . A 24 ALA HB2 . 36153 1 201 . 1 . 1 24 24 ALA HB3 H 1 1.199 0.037 . 1 . . . . A 24 ALA HB3 . 36153 1 202 . 1 . 1 24 24 ALA C C 13 179.088 0.000 . 1 . . . . A 24 ALA C . 36153 1 203 . 1 . 1 24 24 ALA CA C 13 54.455 0.182 . 1 . . . . A 24 ALA CA . 36153 1 204 . 1 . 1 24 24 ALA CB C 13 17.639 0.292 . 1 . . . . A 24 ALA CB . 36153 1 205 . 1 . 1 24 24 ALA N N 15 122.850 0.158 . 1 . . . . A 24 ALA N . 36153 1 206 . 1 . 1 25 25 ALA H H 1 8.022 0.023 . 1 . . . . A 25 ALA H . 36153 1 207 . 1 . 1 25 25 ALA HB1 H 1 1.251 0.020 . 1 . . . . A 25 ALA HB1 . 36153 1 208 . 1 . 1 25 25 ALA HB2 H 1 1.251 0.020 . 1 . . . . A 25 ALA HB2 . 36153 1 209 . 1 . 1 25 25 ALA HB3 H 1 1.251 0.020 . 1 . . . . A 25 ALA HB3 . 36153 1 210 . 1 . 1 25 25 ALA C C 13 180.708 0.000 . 1 . . . . A 25 ALA C . 36153 1 211 . 1 . 1 25 25 ALA CA C 13 54.666 0.201 . 1 . . . . A 25 ALA CA . 36153 1 212 . 1 . 1 25 25 ALA CB C 13 17.630 0.187 . 1 . . . . A 25 ALA CB . 36153 1 213 . 1 . 1 25 25 ALA N N 15 122.197 0.218 . 1 . . . . A 25 ALA N . 36153 1 214 . 1 . 1 26 26 THR H H 1 8.291 0.025 . 1 . . . . A 26 THR H . 36153 1 215 . 1 . 1 26 26 THR HA H 1 4.801 0.000 . 1 . . . . A 26 THR HA . 36153 1 216 . 1 . 1 26 26 THR C C 13 176.043 0.000 . 1 . . . . A 26 THR C . 36153 1 217 . 1 . 1 26 26 THR CA C 13 66.838 0.039 . 1 . . . . A 26 THR CA . 36153 1 218 . 1 . 1 26 26 THR N N 15 118.280 0.248 . 1 . . . . A 26 THR N . 36153 1 219 . 1 . 1 27 27 ALA H H 1 7.156 0.021 . 1 . . . . A 27 ALA H . 36153 1 220 . 1 . 1 27 27 ALA HB1 H 1 0.509 0.015 . 1 . . . . A 27 ALA HB1 . 36153 1 221 . 1 . 1 27 27 ALA HB2 H 1 0.509 0.015 . 1 . . . . A 27 ALA HB2 . 36153 1 222 . 1 . 1 27 27 ALA HB3 H 1 0.509 0.015 . 1 . . . . A 27 ALA HB3 . 36153 1 223 . 1 . 1 27 27 ALA C C 13 177.007 0.000 . 1 . . . . A 27 ALA C . 36153 1 224 . 1 . 1 27 27 ALA CA C 13 54.813 0.098 . 1 . . . . A 27 ALA CA . 36153 1 225 . 1 . 1 27 27 ALA CB C 13 17.300 0.096 . 1 . . . . A 27 ALA CB . 36153 1 226 . 1 . 1 27 27 ALA N N 15 125.799 0.204 . 1 . . . . A 27 ALA N . 36153 1 227 . 1 . 1 28 28 GLU H H 1 8.339 0.023 . 1 . . . . A 28 GLU H . 36153 1 228 . 1 . 1 28 28 GLU HB2 H 1 2.535 0.000 . . . . . . A 28 GLU HB2 . 36153 1 229 . 1 . 1 28 28 GLU C C 13 177.224 0.000 . 1 . . . . A 28 GLU C . 36153 1 230 . 1 . 1 28 28 GLU CA C 13 59.503 0.197 . 1 . . . . A 28 GLU CA . 36153 1 231 . 1 . 1 28 28 GLU N N 15 118.524 0.194 . 1 . . . . A 28 GLU N . 36153 1 232 . 1 . 1 29 29 LYS H H 1 6.908 0.027 . 1 . . . . A 29 LYS H . 36153 1 233 . 1 . 1 29 29 LYS HA H 1 3.676 0.008 . 1 . . . . A 29 LYS HA . 36153 1 234 . 1 . 1 29 29 LYS HB2 H 1 1.856 0.021 . . . . . . A 29 LYS HB2 . 36153 1 235 . 1 . 1 29 29 LYS C C 13 179.911 0.000 . 1 . . . . A 29 LYS C . 36153 1 236 . 1 . 1 29 29 LYS CA C 13 59.576 0.087 . 1 . . . . A 29 LYS CA . 36153 1 237 . 1 . 1 29 29 LYS CB C 13 32.420 0.000 . 1 . . . . A 29 LYS CB . 36153 1 238 . 1 . 1 29 29 LYS N N 15 118.555 0.194 . 1 . . . . A 29 LYS N . 36153 1 239 . 1 . 1 30 30 VAL H H 1 7.273 0.025 . 1 . . . . A 30 VAL H . 36153 1 240 . 1 . 1 30 30 VAL HA H 1 3.591 0.016 . 1 . . . . A 30 VAL HA . 36153 1 241 . 1 . 1 30 30 VAL HB H 1 1.705 0.033 . 1 . . . . A 30 VAL HB . 36153 1 242 . 1 . 1 30 30 VAL HG11 H 1 0.779 0.016 . . . . . . A 30 VAL HG11 . 36153 1 243 . 1 . 1 30 30 VAL HG12 H 1 0.779 0.016 . . . . . . A 30 VAL HG12 . 36153 1 244 . 1 . 1 30 30 VAL HG13 H 1 0.779 0.016 . . . . . . A 30 VAL HG13 . 36153 1 245 . 1 . 1 30 30 VAL HG21 H 1 0.851 0.016 . . . . . . A 30 VAL HG21 . 36153 1 246 . 1 . 1 30 30 VAL HG22 H 1 0.851 0.016 . . . . . . A 30 VAL HG22 . 36153 1 247 . 1 . 1 30 30 VAL HG23 H 1 0.851 0.016 . . . . . . A 30 VAL HG23 . 36153 1 248 . 1 . 1 30 30 VAL C C 13 179.679 0.000 . 1 . . . . A 30 VAL C . 36153 1 249 . 1 . 1 30 30 VAL CA C 13 65.767 0.190 . 1 . . . . A 30 VAL CA . 36153 1 250 . 1 . 1 30 30 VAL CB C 13 34.296 0.000 . 1 . . . . A 30 VAL CB . 36153 1 251 . 1 . 1 30 30 VAL CG1 C 13 20.420 0.209 . . . . . . A 30 VAL CG1 . 36153 1 252 . 1 . 1 30 30 VAL CG2 C 13 21.500 0.109 . . . . . . A 30 VAL CG2 . 36153 1 253 . 1 . 1 30 30 VAL N N 15 122.462 0.235 . 1 . . . . A 30 VAL N . 36153 1 254 . 1 . 1 31 31 PHE H H 1 8.479 0.026 . 1 . . . . A 31 PHE H . 36153 1 255 . 1 . 1 31 31 PHE HB2 H 1 2.822 0.000 . . . . . . A 31 PHE HB2 . 36153 1 256 . 1 . 1 31 31 PHE HD1 H 1 7.170 0.660 . . . . . . A 31 PHE HD1 . 36153 1 257 . 1 . 1 31 31 PHE HD2 H 1 7.170 0.660 . . . . . . A 31 PHE HD2 . 36153 1 258 . 1 . 1 31 31 PHE HE1 H 1 7.170 0.660 . . . . . . A 31 PHE HE1 . 36153 1 259 . 1 . 1 31 31 PHE HE2 H 1 7.170 0.660 . . . . . . A 31 PHE HE2 . 36153 1 260 . 1 . 1 31 31 PHE HZ H 1 7.170 0.660 . 1 . . . . A 31 PHE HZ . 36153 1 261 . 1 . 1 31 31 PHE C C 13 178.236 0.000 . 1 . . . . A 31 PHE C . 36153 1 262 . 1 . 1 31 31 PHE CA C 13 56.505 0.017 . 1 . . . . A 31 PHE CA . 36153 1 263 . 1 . 1 31 31 PHE CB C 13 37.405 0.000 . 1 . . . . A 31 PHE CB . 36153 1 264 . 1 . 1 31 31 PHE N N 15 122.544 0.170 . 1 . . . . A 31 PHE N . 36153 1 265 . 1 . 1 32 32 LYS H H 1 9.098 0.022 . 1 . . . . A 32 LYS H . 36153 1 266 . 1 . 1 32 32 LYS HA H 1 4.274 0.010 . 1 . . . . A 32 LYS HA . 36153 1 267 . 1 . 1 32 32 LYS HB2 H 1 1.572 0.037 . . . . . . A 32 LYS HB2 . 36153 1 268 . 1 . 1 32 32 LYS HB3 H 1 1.862 0.004 . . . . . . A 32 LYS HB3 . 36153 1 269 . 1 . 1 32 32 LYS C C 13 179.456 0.000 . 1 . . . . A 32 LYS C . 36153 1 270 . 1 . 1 32 32 LYS CA C 13 59.780 0.135 . 1 . . . . A 32 LYS CA . 36153 1 271 . 1 . 1 32 32 LYS CB C 13 31.615 0.000 . 1 . . . . A 32 LYS CB . 36153 1 272 . 1 . 1 32 32 LYS N N 15 124.875 0.153 . 1 . . . . A 32 LYS N . 36153 1 273 . 1 . 1 33 33 GLN H H 1 7.394 0.021 . 1 . . . . A 33 GLN H . 36153 1 274 . 1 . 1 33 33 GLN HB2 H 1 2.402 0.025 . . . . . . A 33 GLN HB2 . 36153 1 275 . 1 . 1 33 33 GLN HE21 H 1 6.863 0.014 . . . . . . A 33 GLN HE21 . 36153 1 276 . 1 . 1 33 33 GLN HE22 H 1 7.898 0.015 . . . . . . A 33 GLN HE22 . 36153 1 277 . 1 . 1 33 33 GLN C C 13 177.397 0.000 . 1 . . . . A 33 GLN C . 36153 1 278 . 1 . 1 33 33 GLN CA C 13 58.657 0.184 . 1 . . . . A 33 GLN CA . 36153 1 279 . 1 . 1 33 33 GLN N N 15 121.501 0.186 . 1 . . . . A 33 GLN N . 36153 1 280 . 1 . 1 33 33 GLN NE2 N 15 117.026 0.124 . 1 . . . . A 33 GLN NE2 . 36153 1 281 . 1 . 1 34 34 TYR H H 1 8.203 0.026 . 1 . . . . A 34 TYR H . 36153 1 282 . 1 . 1 34 34 TYR HA H 1 4.209 0.032 . 1 . . . . A 34 TYR HA . 36153 1 283 . 1 . 1 34 34 TYR HB2 H 1 2.999 0.021 . . . . . . A 34 TYR HB2 . 36153 1 284 . 1 . 1 34 34 TYR HD1 H 1 6.976 0.019 . . . . . . A 34 TYR HD1 . 36153 1 285 . 1 . 1 34 34 TYR HD2 H 1 6.976 0.019 . . . . . . A 34 TYR HD2 . 36153 1 286 . 1 . 1 34 34 TYR HE1 H 1 6.707 0.016 . . . . . . A 34 TYR HE1 . 36153 1 287 . 1 . 1 34 34 TYR HE2 H 1 6.707 0.016 . . . . . . A 34 TYR HE2 . 36153 1 288 . 1 . 1 34 34 TYR C C 13 178.922 0.000 . 1 . . . . A 34 TYR C . 36153 1 289 . 1 . 1 34 34 TYR CA C 13 61.595 0.055 . 1 . . . . A 34 TYR CA . 36153 1 290 . 1 . 1 34 34 TYR CB C 13 38.591 0.000 . 1 . . . . A 34 TYR CB . 36153 1 291 . 1 . 1 34 34 TYR CD1 C 13 132.760 0.178 . . . . . . A 34 TYR CD1 . 36153 1 292 . 1 . 1 34 34 TYR CE1 C 13 118.126 0.166 . . . . . . A 34 TYR CE1 . 36153 1 293 . 1 . 1 34 34 TYR N N 15 122.709 0.176 . 1 . . . . A 34 TYR N . 36153 1 294 . 1 . 1 35 35 ALA H H 1 9.179 0.023 . 1 . . . . A 35 ALA H . 36153 1 295 . 1 . 1 35 35 ALA HA H 1 3.740 0.061 . 1 . . . . A 35 ALA HA . 36153 1 296 . 1 . 1 35 35 ALA HB1 H 1 1.806 0.032 . 1 . . . . A 35 ALA HB1 . 36153 1 297 . 1 . 1 35 35 ALA HB2 H 1 1.806 0.032 . 1 . . . . A 35 ALA HB2 . 36153 1 298 . 1 . 1 35 35 ALA HB3 H 1 1.806 0.032 . 1 . . . . A 35 ALA HB3 . 36153 1 299 . 1 . 1 35 35 ALA C C 13 178.373 0.000 . 1 . . . . A 35 ALA C . 36153 1 300 . 1 . 1 35 35 ALA CA C 13 56.063 0.082 . 1 . . . . A 35 ALA CA . 36153 1 301 . 1 . 1 35 35 ALA CB C 13 17.851 0.191 . 1 . . . . A 35 ALA CB . 36153 1 302 . 1 . 1 35 35 ALA N N 15 124.553 0.151 . 1 . . . . A 35 ALA N . 36153 1 303 . 1 . 1 36 36 ASN H H 1 8.213 0.022 . 1 . . . . A 36 ASN H . 36153 1 304 . 1 . 1 36 36 ASN HA H 1 4.406 0.039 . 1 . . . . A 36 ASN HA . 36153 1 305 . 1 . 1 36 36 ASN HB2 H 1 2.903 0.026 . . . . . . A 36 ASN HB2 . 36153 1 306 . 1 . 1 36 36 ASN HD21 H 1 6.947 0.019 . . . . . . A 36 ASN HD21 . 36153 1 307 . 1 . 1 36 36 ASN HD22 H 1 7.576 0.020 . . . . . . A 36 ASN HD22 . 36153 1 308 . 1 . 1 36 36 ASN C C 13 179.292 0.000 . 1 . . . . A 36 ASN C . 36153 1 309 . 1 . 1 36 36 ASN CA C 13 56.968 0.143 . 1 . . . . A 36 ASN CA . 36153 1 310 . 1 . 1 36 36 ASN CB C 13 39.017 0.000 . 1 . . . . A 36 ASN CB . 36153 1 311 . 1 . 1 36 36 ASN N N 15 119.413 0.164 . 1 . . . . A 36 ASN N . 36153 1 312 . 1 . 1 36 36 ASN ND2 N 15 114.164 0.157 . 1 . . . . A 36 ASN ND2 . 36153 1 313 . 1 . 1 37 37 ASP H H 1 8.908 0.016 . 1 . . . . A 37 ASP H . 36153 1 314 . 1 . 1 37 37 ASP HA H 1 4.422 0.032 . 1 . . . . A 37 ASP HA . 36153 1 315 . 1 . 1 37 37 ASP HB2 H 1 2.593 0.012 . . . . . . A 37 ASP HB2 . 36153 1 316 . 1 . 1 37 37 ASP C C 13 177.049 0.000 . 1 . . . . A 37 ASP C . 36153 1 317 . 1 . 1 37 37 ASP CA C 13 56.867 0.049 . 1 . . . . A 37 ASP CA . 36153 1 318 . 1 . 1 37 37 ASP CB C 13 40.055 0.000 . 1 . . . . A 37 ASP CB . 36153 1 319 . 1 . 1 37 37 ASP N N 15 123.420 0.145 . 1 . . . . A 37 ASP N . 36153 1 320 . 1 . 1 38 38 ASN H H 1 7.367 0.019 . 1 . . . . A 38 ASN H . 36153 1 321 . 1 . 1 38 38 ASN HA H 1 4.660 0.042 . 1 . . . . A 38 ASN HA . 36153 1 322 . 1 . 1 38 38 ASN HB2 H 1 2.629 0.035 . . . . . . A 38 ASN HB2 . 36153 1 323 . 1 . 1 38 38 ASN HB3 H 1 1.890 0.005 . . . . . . A 38 ASN HB3 . 36153 1 324 . 1 . 1 38 38 ASN HD21 H 1 6.235 0.019 . . . . . . A 38 ASN HD21 . 36153 1 325 . 1 . 1 38 38 ASN HD22 H 1 6.622 0.017 . . . . . . A 38 ASN HD22 . 36153 1 326 . 1 . 1 38 38 ASN C C 13 173.863 0.000 . 1 . . . . A 38 ASN C . 36153 1 327 . 1 . 1 38 38 ASN CA C 13 53.726 0.138 . 1 . . . . A 38 ASN CA . 36153 1 328 . 1 . 1 38 38 ASN CB C 13 39.927 0.000 . 1 . . . . A 38 ASN CB . 36153 1 329 . 1 . 1 38 38 ASN N N 15 117.257 0.230 . 1 . . . . A 38 ASN N . 36153 1 330 . 1 . 1 38 38 ASN ND2 N 15 116.576 0.161 . 1 . . . . A 38 ASN ND2 . 36153 1 331 . 1 . 1 39 39 GLY H H 1 7.790 0.018 . 1 . . . . A 39 GLY H . 36153 1 332 . 1 . 1 39 39 GLY C C 13 173.991 0.000 . 1 . . . . A 39 GLY C . 36153 1 333 . 1 . 1 39 39 GLY CA C 13 46.793 0.048 . 1 . . . . A 39 GLY CA . 36153 1 334 . 1 . 1 39 39 GLY N N 15 109.960 0.209 . 1 . . . . A 39 GLY N . 36153 1 335 . 1 . 1 40 40 VAL H H 1 8.085 0.018 . 1 . . . . A 40 VAL H . 36153 1 336 . 1 . 1 40 40 VAL HA H 1 4.179 0.031 . 1 . . . . A 40 VAL HA . 36153 1 337 . 1 . 1 40 40 VAL HB H 1 1.765 0.061 . 1 . . . . A 40 VAL HB . 36153 1 338 . 1 . 1 40 40 VAL HG11 H 1 0.637 0.024 . . . . . . A 40 VAL HG11 . 36153 1 339 . 1 . 1 40 40 VAL HG12 H 1 0.637 0.024 . . . . . . A 40 VAL HG12 . 36153 1 340 . 1 . 1 40 40 VAL HG13 H 1 0.637 0.024 . . . . . . A 40 VAL HG13 . 36153 1 341 . 1 . 1 40 40 VAL HG21 H 1 0.819 0.019 . . . . . . A 40 VAL HG21 . 36153 1 342 . 1 . 1 40 40 VAL HG22 H 1 0.819 0.019 . . . . . . A 40 VAL HG22 . 36153 1 343 . 1 . 1 40 40 VAL HG23 H 1 0.819 0.019 . . . . . . A 40 VAL HG23 . 36153 1 344 . 1 . 1 40 40 VAL C C 13 173.810 0.000 . 1 . . . . A 40 VAL C . 36153 1 345 . 1 . 1 40 40 VAL CA C 13 61.866 0.146 . 1 . . . . A 40 VAL CA . 36153 1 346 . 1 . 1 40 40 VAL CB C 13 33.362 0.000 . 1 . . . . A 40 VAL CB . 36153 1 347 . 1 . 1 40 40 VAL CG1 C 13 21.328 0.182 . . . . . . A 40 VAL CG1 . 36153 1 348 . 1 . 1 40 40 VAL CG2 C 13 21.621 0.251 . . . . . . A 40 VAL CG2 . 36153 1 349 . 1 . 1 40 40 VAL N N 15 122.761 0.169 . 1 . . . . A 40 VAL N . 36153 1 350 . 1 . 1 41 41 ASP H H 1 8.596 0.018 . 1 . . . . A 41 ASP H . 36153 1 351 . 1 . 1 41 41 ASP HA H 1 4.858 0.036 . 1 . . . . A 41 ASP HA . 36153 1 352 . 1 . 1 41 41 ASP HB2 H 1 2.313 0.004 . . . . . . A 41 ASP HB2 . 36153 1 353 . 1 . 1 41 41 ASP HB3 H 1 2.550 0.000 . . . . . . A 41 ASP HB3 . 36153 1 354 . 1 . 1 41 41 ASP C C 13 174.376 0.000 . 1 . . . . A 41 ASP C . 36153 1 355 . 1 . 1 41 41 ASP CA C 13 52.516 0.047 . 1 . . . . A 41 ASP CA . 36153 1 356 . 1 . 1 41 41 ASP CB C 13 42.792 0.000 . 1 . . . . A 41 ASP CB . 36153 1 357 . 1 . 1 41 41 ASP N N 15 129.766 0.165 . 1 . . . . A 41 ASP N . 36153 1 358 . 1 . 1 42 42 GLY H H 1 7.735 0.021 . 1 . . . . A 42 GLY H . 36153 1 359 . 1 . 1 42 42 GLY HA2 H 1 4.224 0.031 . . . . . . A 42 GLY HA2 . 36153 1 360 . 1 . 1 42 42 GLY HA3 H 1 3.660 0.000 . . . . . . A 42 GLY HA3 . 36153 1 361 . 1 . 1 42 42 GLY C C 13 171.979 0.000 . 1 . . . . A 42 GLY C . 36153 1 362 . 1 . 1 42 42 GLY CA C 13 45.220 0.046 . 1 . . . . A 42 GLY CA . 36153 1 363 . 1 . 1 42 42 GLY N N 15 109.035 0.159 . 1 . . . . A 42 GLY N . 36153 1 364 . 1 . 1 43 43 GLU H H 1 8.155 0.030 . 1 . . . . A 43 GLU H . 36153 1 365 . 1 . 1 43 43 GLU HA H 1 4.724 0.005 . 1 . . . . A 43 GLU HA . 36153 1 366 . 1 . 1 43 43 GLU HB2 H 1 1.972 0.039 . . . . . . A 43 GLU HB2 . 36153 1 367 . 1 . 1 43 43 GLU C C 13 176.952 0.000 . 1 . . . . A 43 GLU C . 36153 1 368 . 1 . 1 43 43 GLU CA C 13 55.791 0.246 . 1 . . . . A 43 GLU CA . 36153 1 369 . 1 . 1 43 43 GLU CB C 13 31.400 0.000 . 1 . . . . A 43 GLU CB . 36153 1 370 . 1 . 1 43 43 GLU N N 15 122.646 0.169 . 1 . . . . A 43 GLU N . 36153 1 371 . 1 . 1 44 44 TRP H H 1 9.308 0.023 . 1 . . . . A 44 TRP H . 36153 1 372 . 1 . 1 44 44 TRP HA H 1 5.352 0.040 . 1 . . . . A 44 TRP HA . 36153 1 373 . 1 . 1 44 44 TRP HB2 H 1 3.218 0.029 . . . . . . A 44 TRP HB2 . 36153 1 374 . 1 . 1 44 44 TRP HB3 H 1 3.434 0.028 . . . . . . A 44 TRP HB3 . 36153 1 375 . 1 . 1 44 44 TRP HD1 H 1 7.555 0.019 . 1 . . . . A 44 TRP HD1 . 36153 1 376 . 1 . 1 44 44 TRP HE1 H 1 10.479 0.024 . 1 . . . . A 44 TRP HE1 . 36153 1 377 . 1 . 1 44 44 TRP HE3 H 1 7.606 0.022 . 1 . . . . A 44 TRP HE3 . 36153 1 378 . 1 . 1 44 44 TRP HZ2 H 1 7.340 0.017 . 1 . . . . A 44 TRP HZ2 . 36153 1 379 . 1 . 1 44 44 TRP HZ3 H 1 6.618 0.019 . 1 . . . . A 44 TRP HZ3 . 36153 1 380 . 1 . 1 44 44 TRP HH2 H 1 6.737 0.020 . 1 . . . . A 44 TRP HH2 . 36153 1 381 . 1 . 1 44 44 TRP C C 13 176.934 0.000 . 1 . . . . A 44 TRP C . 36153 1 382 . 1 . 1 44 44 TRP CA C 13 57.825 0.103 . 1 . . . . A 44 TRP CA . 36153 1 383 . 1 . 1 44 44 TRP CD1 C 13 127.245 0.215 . 1 . . . . A 44 TRP CD1 . 36153 1 384 . 1 . 1 44 44 TRP CE3 C 13 119.329 0.068 . 1 . . . . A 44 TRP CE3 . 36153 1 385 . 1 . 1 44 44 TRP CZ2 C 13 114.280 0.007 . 1 . . . . A 44 TRP CZ2 . 36153 1 386 . 1 . 1 44 44 TRP CZ3 C 13 120.755 0.256 . 1 . . . . A 44 TRP CZ3 . 36153 1 387 . 1 . 1 44 44 TRP CH2 C 13 123.100 0.246 . 1 . . . . A 44 TRP CH2 . 36153 1 388 . 1 . 1 44 44 TRP N N 15 130.223 0.191 . 1 . . . . A 44 TRP N . 36153 1 389 . 1 . 1 44 44 TRP NE1 N 15 132.678 0.178 . 1 . . . . A 44 TRP NE1 . 36153 1 390 . 1 . 1 45 45 THR H H 1 9.242 0.015 . 1 . . . . A 45 THR H . 36153 1 391 . 1 . 1 45 45 THR HA H 1 4.798 0.023 . 1 . . . . A 45 THR HA . 36153 1 392 . 1 . 1 45 45 THR C C 13 172.614 0.000 . 1 . . . . A 45 THR C . 36153 1 393 . 1 . 1 45 45 THR CA C 13 60.462 0.241 . 1 . . . . A 45 THR CA . 36153 1 394 . 1 . 1 45 45 THR CB C 13 72.382 0.000 . 1 . . . . A 45 THR CB . 36153 1 395 . 1 . 1 45 45 THR N N 15 116.579 0.140 . 1 . . . . A 45 THR N . 36153 1 396 . 1 . 1 46 46 TYR H H 1 8.546 0.015 . 1 . . . . A 46 TYR H . 36153 1 397 . 1 . 1 46 46 TYR HA H 1 5.010 0.040 . 1 . . . . A 46 TYR HA . 36153 1 398 . 1 . 1 46 46 TYR HB2 H 1 2.668 0.024 . . . . . . A 46 TYR HB2 . 36153 1 399 . 1 . 1 46 46 TYR HE1 H 1 6.319 0.025 . . . . . . A 46 TYR HE1 . 36153 1 400 . 1 . 1 46 46 TYR HE2 H 1 6.319 0.025 . . . . . . A 46 TYR HE2 . 36153 1 401 . 1 . 1 46 46 TYR C C 13 173.158 0.000 . 1 . . . . A 46 TYR C . 36153 1 402 . 1 . 1 46 46 TYR CA C 13 56.789 0.087 . 1 . . . . A 46 TYR CA . 36153 1 403 . 1 . 1 46 46 TYR CB C 13 39.621 0.000 . 1 . . . . A 46 TYR CB . 36153 1 404 . 1 . 1 46 46 TYR CE1 C 13 117.262 0.222 . . . . . . A 46 TYR CE1 . 36153 1 405 . 1 . 1 46 46 TYR N N 15 122.621 0.196 . 1 . . . . A 46 TYR N . 36153 1 406 . 1 . 1 47 47 ASP H H 1 7.645 0.021 . 1 . . . . A 47 ASP H . 36153 1 407 . 1 . 1 47 47 ASP HB2 H 1 2.043 0.000 . . . . . . A 47 ASP HB2 . 36153 1 408 . 1 . 1 47 47 ASP C C 13 174.418 0.000 . 1 . . . . A 47 ASP C . 36153 1 409 . 1 . 1 47 47 ASP CA C 13 51.776 0.097 . 1 . . . . A 47 ASP CA . 36153 1 410 . 1 . 1 47 47 ASP CB C 13 42.967 0.000 . 1 . . . . A 47 ASP CB . 36153 1 411 . 1 . 1 47 47 ASP N N 15 130.420 0.139 . 1 . . . . A 47 ASP N . 36153 1 412 . 1 . 1 48 48 ASP H H 1 8.480 0.032 . 1 . . . . A 48 ASP H . 36153 1 413 . 1 . 1 48 48 ASP C C 13 177.630 0.000 . 1 . . . . A 48 ASP C . 36153 1 414 . 1 . 1 48 48 ASP CA C 13 56.165 0.136 . 1 . . . . A 48 ASP CA . 36153 1 415 . 1 . 1 48 48 ASP CB C 13 42.167 0.000 . 1 . . . . A 48 ASP CB . 36153 1 416 . 1 . 1 48 48 ASP N N 15 126.883 0.221 . 1 . . . . A 48 ASP N . 36153 1 417 . 1 . 1 49 49 ALA H H 1 8.256 0.021 . 1 . . . . A 49 ALA H . 36153 1 418 . 1 . 1 49 49 ALA HA H 1 4.093 0.019 . 1 . . . . A 49 ALA HA . 36153 1 419 . 1 . 1 49 49 ALA HB1 H 1 1.470 0.019 . 1 . . . . A 49 ALA HB1 . 36153 1 420 . 1 . 1 49 49 ALA HB2 H 1 1.470 0.019 . 1 . . . . A 49 ALA HB2 . 36153 1 421 . 1 . 1 49 49 ALA HB3 H 1 1.470 0.019 . 1 . . . . A 49 ALA HB3 . 36153 1 422 . 1 . 1 49 49 ALA C C 13 179.684 0.000 . 1 . . . . A 49 ALA C . 36153 1 423 . 1 . 1 49 49 ALA CA C 13 54.866 0.037 . 1 . . . . A 49 ALA CA . 36153 1 424 . 1 . 1 49 49 ALA CB C 13 18.339 0.154 . 1 . . . . A 49 ALA CB . 36153 1 425 . 1 . 1 49 49 ALA N N 15 121.777 0.216 . 1 . . . . A 49 ALA N . 36153 1 426 . 1 . 1 50 50 THR H H 1 6.983 0.019 . 1 . . . . A 50 THR H . 36153 1 427 . 1 . 1 50 50 THR HA H 1 4.395 0.031 . 1 . . . . A 50 THR HA . 36153 1 428 . 1 . 1 50 50 THR C C 13 175.062 0.000 . 1 . . . . A 50 THR C . 36153 1 429 . 1 . 1 50 50 THR CA C 13 60.083 0.082 . 1 . . . . A 50 THR CA . 36153 1 430 . 1 . 1 50 50 THR N N 15 105.100 0.173 . 1 . . . . A 50 THR N . 36153 1 431 . 1 . 1 51 51 LYS H H 1 7.823 0.022 . 1 . . . . A 51 LYS H . 36153 1 432 . 1 . 1 51 51 LYS C C 13 174.828 0.000 . 1 . . . . A 51 LYS C . 36153 1 433 . 1 . 1 51 51 LYS CA C 13 57.165 0.053 . 1 . . . . A 51 LYS CA . 36153 1 434 . 1 . 1 51 51 LYS N N 15 125.472 0.239 . 1 . . . . A 51 LYS N . 36153 1 435 . 1 . 1 52 52 THR H H 1 7.333 0.031 . 1 . . . . A 52 THR H . 36153 1 436 . 1 . 1 52 52 THR C C 13 174.779 0.000 . 1 . . . . A 52 THR C . 36153 1 437 . 1 . 1 52 52 THR CA C 13 62.161 0.166 . 1 . . . . A 52 THR CA . 36153 1 438 . 1 . 1 52 52 THR N N 15 112.940 0.222 . 1 . . . . A 52 THR N . 36153 1 439 . 1 . 1 53 53 PHE H H 1 10.384 0.024 . 1 . . . . A 53 PHE H . 36153 1 440 . 1 . 1 53 53 PHE HA H 1 5.669 0.045 . 1 . . . . A 53 PHE HA . 36153 1 441 . 1 . 1 53 53 PHE HD1 H 1 7.170 0.660 . . . . . . A 53 PHE HD1 . 36153 1 442 . 1 . 1 53 53 PHE HD2 H 1 7.170 0.660 . . . . . . A 53 PHE HD2 . 36153 1 443 . 1 . 1 53 53 PHE HE1 H 1 7.170 0.660 . . . . . . A 53 PHE HE1 . 36153 1 444 . 1 . 1 53 53 PHE HE2 H 1 7.170 0.660 . . . . . . A 53 PHE HE2 . 36153 1 445 . 1 . 1 53 53 PHE HZ H 1 7.170 0.660 . 1 . . . . A 53 PHE HZ . 36153 1 446 . 1 . 1 53 53 PHE C C 13 174.498 0.000 . 1 . . . . A 53 PHE C . 36153 1 447 . 1 . 1 53 53 PHE CA C 13 57.060 0.135 . 1 . . . . A 53 PHE CA . 36153 1 448 . 1 . 1 53 53 PHE CB C 13 42.667 0.000 . 1 . . . . A 53 PHE CB . 36153 1 449 . 1 . 1 53 53 PHE N N 15 132.933 0.259 . 1 . . . . A 53 PHE N . 36153 1 450 . 1 . 1 54 54 THR H H 1 9.069 0.023 . 1 . . . . A 54 THR H . 36153 1 451 . 1 . 1 54 54 THR C C 13 172.528 0.000 . 1 . . . . A 54 THR C . 36153 1 452 . 1 . 1 54 54 THR CA C 13 61.467 0.032 . 1 . . . . A 54 THR CA . 36153 1 453 . 1 . 1 54 54 THR N N 15 119.156 0.220 . 1 . . . . A 54 THR N . 36153 1 454 . 1 . 1 55 55 VAL H H 1 8.170 0.020 . 1 . . . . A 55 VAL H . 36153 1 455 . 1 . 1 55 55 VAL HA H 1 4.418 0.057 . 1 . . . . A 55 VAL HA . 36153 1 456 . 1 . 1 55 55 VAL HG11 H 1 -0.379 0.020 . . . . . . A 55 VAL HG11 . 36153 1 457 . 1 . 1 55 55 VAL HG12 H 1 -0.379 0.020 . . . . . . A 55 VAL HG12 . 36153 1 458 . 1 . 1 55 55 VAL HG13 H 1 -0.379 0.020 . . . . . . A 55 VAL HG13 . 36153 1 459 . 1 . 1 55 55 VAL HG21 H 1 0.352 0.024 . . . . . . A 55 VAL HG21 . 36153 1 460 . 1 . 1 55 55 VAL HG22 H 1 0.352 0.024 . . . . . . A 55 VAL HG22 . 36153 1 461 . 1 . 1 55 55 VAL HG23 H 1 0.352 0.024 . . . . . . A 55 VAL HG23 . 36153 1 462 . 1 . 1 55 55 VAL C C 13 173.125 0.000 . 1 . . . . A 55 VAL C . 36153 1 463 . 1 . 1 55 55 VAL CA C 13 58.125 0.162 . 1 . . . . A 55 VAL CA . 36153 1 464 . 1 . 1 55 55 VAL CB C 13 32.225 0.185 . 1 . . . . A 55 VAL CB . 36153 1 465 . 1 . 1 55 55 VAL CG1 C 13 20.639 0.145 . . . . . . A 55 VAL CG1 . 36153 1 466 . 1 . 1 55 55 VAL CG2 C 13 19.710 0.245 . . . . . . A 55 VAL CG2 . 36153 1 467 . 1 . 1 55 55 VAL N N 15 125.415 0.196 . 1 . . . . A 55 VAL N . 36153 1 468 . 1 . 1 56 56 THR H H 1 8.337 0.029 . 1 . . . . A 56 THR H . 36153 1 469 . 1 . 1 56 56 THR HA H 1 4.660 0.021 . 1 . . . . A 56 THR HA . 36153 1 470 . 1 . 1 56 56 THR HB H 1 4.417 0.000 . 1 . . . . A 56 THR HB . 36153 1 471 . 1 . 1 56 56 THR C C 13 173.908 0.000 . 1 . . . . A 56 THR C . 36153 1 472 . 1 . 1 56 56 THR CA C 13 61.525 0.152 . 1 . . . . A 56 THR CA . 36153 1 473 . 1 . 1 56 56 THR N N 15 125.874 0.247 . 1 . . . . A 56 THR N . 36153 1 474 . 1 . 1 57 57 GLU H H 1 7.785 0.025 . 1 . . . . A 57 GLU H . 36153 1 475 . 1 . 1 57 57 GLU CA C 13 57.674 0.000 . 1 . . . . A 57 GLU CA . 36153 1 476 . 1 . 1 57 57 GLU N N 15 135.810 0.153 . 1 . . . . A 57 GLU N . 36153 1 stop_ save_