data_51064 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51064 _Entry.Title ; NaKd18 in 600 mM Na+ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-08-24 _Entry.Accession_date 2021-08-24 _Entry.Last_release_date 2021-08-24 _Entry.Original_release_date 2021-08-24 _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 Adam Lewis . . . . 51064 2 Vilius Kurauskas . . . . 51064 3 Marco Tonelli . . . . 51064 4 Katherine Henzler-Wildman . . . . 51064 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51064 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 179 51064 '15N chemical shifts' 83 51064 '1H chemical shifts' 124 51064 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 . . 2021-11-01 . original BMRB . 51064 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51063 'NaKd18 in 100 mM K+' 51064 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51064 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34711838 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Ion-dependent structure, dynamics, and allosteric coupling in a non-selective cation channel ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 1 _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 6225 _Citation.Page_last 6225 _Citation.Year 2021 _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 Adam Lewis . . . . 51064 1 2 Vilius Kurauskas . . . . 51064 1 3 Marco Tonelli . . . . 51064 1 4 Katherine Henzler-Wildman . . . . 51064 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51064 _Assembly.ID 1 _Assembly.Name NaKd18 _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 'NaKd18, monomer 1' 1 $entity_1 . . yes native no no . . . 51064 1 2 'NaKd18, monomer 2' 1 $entity_1 . . yes native no no . . . 51064 1 3 'NaKd18, monomer 3' 1 $entity_1 . . yes native no no . . . 51064 1 4 'NaKd18, monomer 4' 1 $entity_1 . . yes native no no . . . 51064 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3E83 . . X-ray . . . 51064 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'ion channel' 51064 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51064 _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 ; WKDKEFQVLFVLTILTLISG TIFYSTVEGLRPIDALYFSV VTLTTVGDGNFSPQTDFGKI FTILYIFIGIGLVFGFIHKL AVNVQLPSILSN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 92 _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_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 19 TRP . 51064 1 2 20 LYS . 51064 1 3 21 ASP . 51064 1 4 22 LYS . 51064 1 5 23 GLU . 51064 1 6 24 PHE . 51064 1 7 25 GLN . 51064 1 8 26 VAL . 51064 1 9 27 LEU . 51064 1 10 28 PHE . 51064 1 11 29 VAL . 51064 1 12 30 LEU . 51064 1 13 31 THR . 51064 1 14 32 ILE . 51064 1 15 33 LEU . 51064 1 16 34 THR . 51064 1 17 35 LEU . 51064 1 18 36 ILE . 51064 1 19 37 SER . 51064 1 20 38 GLY . 51064 1 21 39 THR . 51064 1 22 40 ILE . 51064 1 23 41 PHE . 51064 1 24 42 TYR . 51064 1 25 43 SER . 51064 1 26 44 THR . 51064 1 27 45 VAL . 51064 1 28 46 GLU . 51064 1 29 47 GLY . 51064 1 30 48 LEU . 51064 1 31 49 ARG . 51064 1 32 50 PRO . 51064 1 33 51 ILE . 51064 1 34 52 ASP . 51064 1 35 53 ALA . 51064 1 36 54 LEU . 51064 1 37 55 TYR . 51064 1 38 56 PHE . 51064 1 39 57 SER . 51064 1 40 58 VAL . 51064 1 41 59 VAL . 51064 1 42 60 THR . 51064 1 43 61 LEU . 51064 1 44 62 THR . 51064 1 45 63 THR . 51064 1 46 64 VAL . 51064 1 47 65 GLY . 51064 1 48 66 ASP . 51064 1 49 67 GLY . 51064 1 50 68 ASN . 51064 1 51 69 PHE . 51064 1 52 70 SER . 51064 1 53 71 PRO . 51064 1 54 72 GLN . 51064 1 55 73 THR . 51064 1 56 74 ASP . 51064 1 57 75 PHE . 51064 1 58 76 GLY . 51064 1 59 77 LYS . 51064 1 60 78 ILE . 51064 1 61 79 PHE . 51064 1 62 80 THR . 51064 1 63 81 ILE . 51064 1 64 82 LEU . 51064 1 65 83 TYR . 51064 1 66 84 ILE . 51064 1 67 85 PHE . 51064 1 68 86 ILE . 51064 1 69 87 GLY . 51064 1 70 88 ILE . 51064 1 71 89 GLY . 51064 1 72 90 LEU . 51064 1 73 91 VAL . 51064 1 74 92 PHE . 51064 1 75 93 GLY . 51064 1 76 94 PHE . 51064 1 77 95 ILE . 51064 1 78 96 HIS . 51064 1 79 97 LYS . 51064 1 80 98 LEU . 51064 1 81 99 ALA . 51064 1 82 100 VAL . 51064 1 83 101 ASN . 51064 1 84 102 VAL . 51064 1 85 103 GLN . 51064 1 86 104 LEU . 51064 1 87 105 PRO . 51064 1 88 106 SER . 51064 1 89 107 ILE . 51064 1 90 108 LEU . 51064 1 91 109 SER . 51064 1 92 110 ASN . 51064 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 . TRP 1 1 51064 1 . LYS 2 2 51064 1 . ASP 3 3 51064 1 . LYS 4 4 51064 1 . GLU 5 5 51064 1 . PHE 6 6 51064 1 . GLN 7 7 51064 1 . VAL 8 8 51064 1 . LEU 9 9 51064 1 . PHE 10 10 51064 1 . VAL 11 11 51064 1 . LEU 12 12 51064 1 . THR 13 13 51064 1 . ILE 14 14 51064 1 . LEU 15 15 51064 1 . THR 16 16 51064 1 . LEU 17 17 51064 1 . ILE 18 18 51064 1 . SER 19 19 51064 1 . GLY 20 20 51064 1 . THR 21 21 51064 1 . ILE 22 22 51064 1 . PHE 23 23 51064 1 . TYR 24 24 51064 1 . SER 25 25 51064 1 . THR 26 26 51064 1 . VAL 27 27 51064 1 . GLU 28 28 51064 1 . GLY 29 29 51064 1 . LEU 30 30 51064 1 . ARG 31 31 51064 1 . PRO 32 32 51064 1 . ILE 33 33 51064 1 . ASP 34 34 51064 1 . ALA 35 35 51064 1 . LEU 36 36 51064 1 . TYR 37 37 51064 1 . PHE 38 38 51064 1 . SER 39 39 51064 1 . VAL 40 40 51064 1 . VAL 41 41 51064 1 . THR 42 42 51064 1 . LEU 43 43 51064 1 . THR 44 44 51064 1 . THR 45 45 51064 1 . VAL 46 46 51064 1 . GLY 47 47 51064 1 . ASP 48 48 51064 1 . GLY 49 49 51064 1 . ASN 50 50 51064 1 . PHE 51 51 51064 1 . SER 52 52 51064 1 . PRO 53 53 51064 1 . GLN 54 54 51064 1 . THR 55 55 51064 1 . ASP 56 56 51064 1 . PHE 57 57 51064 1 . GLY 58 58 51064 1 . LYS 59 59 51064 1 . ILE 60 60 51064 1 . PHE 61 61 51064 1 . THR 62 62 51064 1 . ILE 63 63 51064 1 . LEU 64 64 51064 1 . TYR 65 65 51064 1 . ILE 66 66 51064 1 . PHE 67 67 51064 1 . ILE 68 68 51064 1 . GLY 69 69 51064 1 . ILE 70 70 51064 1 . GLY 71 71 51064 1 . LEU 72 72 51064 1 . VAL 73 73 51064 1 . PHE 74 74 51064 1 . GLY 75 75 51064 1 . PHE 76 76 51064 1 . ILE 77 77 51064 1 . HIS 78 78 51064 1 . LYS 79 79 51064 1 . LEU 80 80 51064 1 . ALA 81 81 51064 1 . VAL 82 82 51064 1 . ASN 83 83 51064 1 . VAL 84 84 51064 1 . GLN 85 85 51064 1 . LEU 86 86 51064 1 . PRO 87 87 51064 1 . SER 88 88 51064 1 . ILE 89 89 51064 1 . LEU 90 90 51064 1 . SER 91 91 51064 1 . ASN 92 92 51064 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51064 _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 . 1396 organism . 'Bacillus cereus' 'Bacillus cereus' . . Bacteria . Bacillus cereus . . . . . . . . . . . . . 51064 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 51064 _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 . . . plasmid . . pET15b . . . 51064 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51064 _Sample.ID 1 _Sample.Name NaKd18 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 NaKd18 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 550 400 700 uM . . . . 51064 1 2 D2O 'natural abundance' . . . . . . 7 . . % . . . . 51064 1 3 MOPS 'natural abundance' . . . . . . 100 . . mM . . . . 51064 1 4 NaCl 'natural abundance' . . . . . . 600 . . mM . . . . 51064 1 5 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 51064 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51064 _Sample.ID 2 _Sample.Name 'NaKd18 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 NaKd18 '[U-15N; U-2H]' . . 1 $entity_1 . . 550 400 700 uM . . . . 51064 2 2 D2O 'natural abundance' . . . . . . 7 . . % . . . . 51064 2 3 MOPS 'natural abundance' . . . . . . 100 . . mM . . . . 51064 2 4 NaCl 'natural abundance' . . . . . . 600 . . mM . . . . 51064 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51064 _Sample.ID 3 _Sample.Name 'NaKd18 3' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NaKd18 '[U-15N; U-2H, ILV 13C, 1H]' . . 1 $entity_1 . . 550 400 700 uM . . . . 51064 3 2 MOPS 'natural abundance' . . . . . . 100 . . mM . . . . 51064 3 3 NaCl 'natural abundance' . . . . . . 600 . . mM . . . . 51064 3 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 51064 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51064 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NaKd18 Na+' _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' 600 . mM 51064 1 pH 7 . pH 51064 1 pressure 1 . atm 51064 1 temperature 313 . K 51064 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51064 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51064 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51064 _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 . 51064 2 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 51064 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 750' _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 51064 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance III HD 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51064 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name Varian _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51064 _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 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51064 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51064 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51064 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51064 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51064 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51064 1 7 '2D 1H-13C HMQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51064 1 8 '3D 13C-separated NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51064 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 51064 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'NaKd18 Na+' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 51064 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51064 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 51064 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 51064 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'NaKd18 Na+' _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 5 '2D 1H-15N HSQC' . . . 51064 1 6 '2D 1H-15N HSQC' . . . 51064 1 7 '2D 1H-13C HMQC' . . . 51064 1 8 '3D 13C-separated NOESY' . . . 51064 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51064 1 2 $software_2 . . 51064 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 TRP H H 1 7.551 . . 1 . . . . . 19 TRP H . 51064 1 2 . 1 . 1 1 1 TRP C C 13 176.157 . . 1 . . . . . 19 TRP C . 51064 1 3 . 1 . 1 1 1 TRP CA C 13 57.175 . . 1 . . . . . 19 TRP CA . 51064 1 4 . 1 . 1 1 1 TRP N N 15 116.941 . . 1 . . . . . 19 TRP N . 51064 1 5 . 1 . 1 2 2 LYS C C 13 175.906 . . 1 . . . . . 20 LYS C . 51064 1 6 . 1 . 1 2 2 LYS CA C 13 56.267 . . 1 . . . . . 20 LYS CA . 51064 1 7 . 1 . 1 2 2 LYS N N 15 117.410 . . 1 . . . . . 20 LYS N . 51064 1 8 . 1 . 1 3 3 ASP C C 13 175.497 . . 1 . . . . . 21 ASP C . 51064 1 9 . 1 . 1 3 3 ASP CA C 13 53.632 . . 1 . . . . . 21 ASP CA . 51064 1 10 . 1 . 1 3 3 ASP N N 15 120.897 . . 1 . . . . . 21 ASP N . 51064 1 11 . 1 . 1 4 4 LYS C C 13 173.879 . . 1 . . . . . 22 LYS C . 51064 1 12 . 1 . 1 4 4 LYS CA C 13 58.832 . . 1 . . . . . 22 LYS CA . 51064 1 13 . 1 . 1 4 4 LYS N N 15 127.423 . . 1 . . . . . 22 LYS N . 51064 1 14 . 1 . 1 5 5 GLU C C 13 173.277 . . 1 . . . . . 23 GLU C . 51064 1 15 . 1 . 1 5 5 GLU CA C 13 59.585 . . 1 . . . . . 23 GLU CA . 51064 1 16 . 1 . 1 5 5 GLU N N 15 118.660 . . 1 . . . . . 23 GLU N . 51064 1 17 . 1 . 1 6 6 PHE C C 13 175.528 . . 1 . . . . . 24 PHE C . 51064 1 18 . 1 . 1 6 6 PHE CA C 13 61.148 . . 1 . . . . . 24 PHE CA . 51064 1 19 . 1 . 1 6 6 PHE N N 15 119.820 . . 1 . . . . . 24 PHE N . 51064 1 20 . 1 . 1 7 7 GLN C C 13 173.891 . . 1 . . . . . 25 GLN C . 51064 1 21 . 1 . 1 7 7 GLN CA C 13 59.934 . . 1 . . . . . 25 GLN CA . 51064 1 22 . 1 . 1 7 7 GLN N N 15 117.715 . . 1 . . . . . 25 GLN N . 51064 1 23 . 1 . 1 8 8 VAL HG11 H 1 0.941 . . . . . . . . 26 VAL MG1 . 51064 1 24 . 1 . 1 8 8 VAL HG12 H 1 0.941 . . . . . . . . 26 VAL MG1 . 51064 1 25 . 1 . 1 8 8 VAL HG13 H 1 0.941 . . . . . . . . 26 VAL MG1 . 51064 1 26 . 1 . 1 8 8 VAL HG21 H 1 1.120 . . . . . . . . 26 VAL MG2 . 51064 1 27 . 1 . 1 8 8 VAL HG22 H 1 1.120 . . . . . . . . 26 VAL MG2 . 51064 1 28 . 1 . 1 8 8 VAL HG23 H 1 1.120 . . . . . . . . 26 VAL MG2 . 51064 1 29 . 1 . 1 8 8 VAL C C 13 174.348 . . 1 . . . . . 26 VAL C . 51064 1 30 . 1 . 1 8 8 VAL CA C 13 66.802 . . 1 . . . . . 26 VAL CA . 51064 1 31 . 1 . 1 8 8 VAL CG1 C 13 21.634 . . . . . . . . 26 VAL CG1 . 51064 1 32 . 1 . 1 8 8 VAL CG2 C 13 23.305 . . . . . . . . 26 VAL CG2 . 51064 1 33 . 1 . 1 8 8 VAL N N 15 118.009 . . 1 . . . . . 26 VAL N . 51064 1 34 . 1 . 1 9 9 LEU HD11 H 1 0.903 . . . . . . . . 27 LEU MD1 . 51064 1 35 . 1 . 1 9 9 LEU HD12 H 1 0.903 . . . . . . . . 27 LEU MD1 . 51064 1 36 . 1 . 1 9 9 LEU HD13 H 1 0.903 . . . . . . . . 27 LEU MD1 . 51064 1 37 . 1 . 1 9 9 LEU HD21 H 1 0.971 . . . . . . . . 27 LEU MD2 . 51064 1 38 . 1 . 1 9 9 LEU HD22 H 1 0.971 . . . . . . . . 27 LEU MD2 . 51064 1 39 . 1 . 1 9 9 LEU HD23 H 1 0.971 . . . . . . . . 27 LEU MD2 . 51064 1 40 . 1 . 1 9 9 LEU C C 13 172.330 . . 1 . . . . . 27 LEU C . 51064 1 41 . 1 . 1 9 9 LEU CA C 13 58.011 . . 1 . . . . . 27 LEU CA . 51064 1 42 . 1 . 1 9 9 LEU CD1 C 13 25.463 . . . . . . . . 27 LEU CD1 . 51064 1 43 . 1 . 1 9 9 LEU CD2 C 13 22.963 . . . . . . . . 27 LEU CD2 . 51064 1 44 . 1 . 1 9 9 LEU N N 15 119.643 . . 1 . . . . . 27 LEU N . 51064 1 45 . 1 . 1 10 10 PHE C C 13 175.497 . . 1 . . . . . 28 PHE C . 51064 1 46 . 1 . 1 10 10 PHE CA C 13 60.013 . . 1 . . . . . 28 PHE CA . 51064 1 47 . 1 . 1 10 10 PHE N N 15 122.763 . . 1 . . . . . 28 PHE N . 51064 1 48 . 1 . 1 11 11 VAL HG11 H 1 0.848 . . . . . . . . 29 VAL MG1 . 51064 1 49 . 1 . 1 11 11 VAL HG12 H 1 0.848 . . . . . . . . 29 VAL MG1 . 51064 1 50 . 1 . 1 11 11 VAL HG13 H 1 0.848 . . . . . . . . 29 VAL MG1 . 51064 1 51 . 1 . 1 11 11 VAL HG21 H 1 1.095 . . . . . . . . 29 VAL MG2 . 51064 1 52 . 1 . 1 11 11 VAL HG22 H 1 1.095 . . . . . . . . 29 VAL MG2 . 51064 1 53 . 1 . 1 11 11 VAL HG23 H 1 1.095 . . . . . . . . 29 VAL MG2 . 51064 1 54 . 1 . 1 11 11 VAL C C 13 174.082 . . 1 . . . . . 29 VAL C . 51064 1 55 . 1 . 1 11 11 VAL CA C 13 66.916 . . 1 . . . . . 29 VAL CA . 51064 1 56 . 1 . 1 11 11 VAL CG1 C 13 21.317 . . . . . . . . 29 VAL CG1 . 51064 1 57 . 1 . 1 11 11 VAL CG2 C 13 23.373 . . . . . . . . 29 VAL CG2 . 51064 1 58 . 1 . 1 11 11 VAL N N 15 118.951 . . 1 . . . . . 29 VAL N . 51064 1 59 . 1 . 1 12 12 LEU HD11 H 1 0.808 . . . . . . . . 30 LEU MD1 . 51064 1 60 . 1 . 1 12 12 LEU HD12 H 1 0.808 . . . . . . . . 30 LEU MD1 . 51064 1 61 . 1 . 1 12 12 LEU HD13 H 1 0.808 . . . . . . . . 30 LEU MD1 . 51064 1 62 . 1 . 1 12 12 LEU HD21 H 1 0.774 . . . . . . . . 30 LEU MD2 . 51064 1 63 . 1 . 1 12 12 LEU HD22 H 1 0.774 . . . . . . . . 30 LEU MD2 . 51064 1 64 . 1 . 1 12 12 LEU HD23 H 1 0.774 . . . . . . . . 30 LEU MD2 . 51064 1 65 . 1 . 1 12 12 LEU C C 13 171.759 . . 1 . . . . . 30 LEU C . 51064 1 66 . 1 . 1 12 12 LEU CA C 13 57.824 . . 1 . . . . . 30 LEU CA . 51064 1 67 . 1 . 1 12 12 LEU CD1 C 13 26.091 . . . . . . . . 30 LEU CD1 . 51064 1 68 . 1 . 1 12 12 LEU CD2 C 13 22.391 . . . . . . . . 30 LEU CD2 . 51064 1 69 . 1 . 1 12 12 LEU N N 15 117.849 . . 1 . . . . . 30 LEU N . 51064 1 70 . 1 . 1 13 13 THR C C 13 176.071 . . 1 . . . . . 31 THR C . 51064 1 71 . 1 . 1 13 13 THR CA C 13 68.966 . . 1 . . . . . 31 THR CA . 51064 1 72 . 1 . 1 13 13 THR N N 15 121.948 . . 1 . . . . . 31 THR N . 51064 1 73 . 1 . 1 14 14 ILE C C 13 173.896 . . 1 . . . . . 32 ILE C . 51064 1 74 . 1 . 1 14 14 ILE CA C 13 64.401 . . 1 . . . . . 32 ILE CA . 51064 1 75 . 1 . 1 14 14 ILE CD1 C 13 10.686 . . 1 . . . . . 32 ILE CD1 . 51064 1 76 . 1 . 1 14 14 ILE N N 15 121.561 . . 1 . . . . . 32 ILE N . 51064 1 77 . 1 . 1 15 15 LEU HD11 H 1 0.793 . . . . . . . . 33 LEU MD1 . 51064 1 78 . 1 . 1 15 15 LEU HD12 H 1 0.793 . . . . . . . . 33 LEU MD1 . 51064 1 79 . 1 . 1 15 15 LEU HD13 H 1 0.793 . . . . . . . . 33 LEU MD1 . 51064 1 80 . 1 . 1 15 15 LEU HD21 H 1 0.771 . . . . . . . . 33 LEU MD2 . 51064 1 81 . 1 . 1 15 15 LEU HD22 H 1 0.771 . . . . . . . . 33 LEU MD2 . 51064 1 82 . 1 . 1 15 15 LEU HD23 H 1 0.771 . . . . . . . . 33 LEU MD2 . 51064 1 83 . 1 . 1 15 15 LEU C C 13 172.143 . . 1 . . . . . 33 LEU C . 51064 1 84 . 1 . 1 15 15 LEU CD1 C 13 25.054 . . . . . . . . 33 LEU CD1 . 51064 1 85 . 1 . 1 15 15 LEU CD2 C 13 23.015 . . . . . . . . 33 LEU CD2 . 51064 1 86 . 1 . 1 15 15 LEU N N 15 119.428 . . 1 . . . . . 33 LEU N . 51064 1 87 . 1 . 1 16 16 THR CA C 13 68.283 . . 1 . . . . . 34 THR CA . 51064 1 88 . 1 . 1 16 16 THR N N 15 120.822 . . 1 . . . . . 34 THR N . 51064 1 89 . 1 . 1 17 17 LEU HD11 H 1 0.740 . . . . . . . . 35 LEU MD1 . 51064 1 90 . 1 . 1 17 17 LEU HD12 H 1 0.740 . . . . . . . . 35 LEU MD1 . 51064 1 91 . 1 . 1 17 17 LEU HD13 H 1 0.740 . . . . . . . . 35 LEU MD1 . 51064 1 92 . 1 . 1 17 17 LEU HD21 H 1 0.872 . . . . . . . . 35 LEU MD2 . 51064 1 93 . 1 . 1 17 17 LEU HD22 H 1 0.872 . . . . . . . . 35 LEU MD2 . 51064 1 94 . 1 . 1 17 17 LEU HD23 H 1 0.872 . . . . . . . . 35 LEU MD2 . 51064 1 95 . 1 . 1 17 17 LEU CD1 C 13 25.604 . . . . . . . . 35 LEU CD1 . 51064 1 96 . 1 . 1 17 17 LEU CD2 C 13 22.477 . . . . . . . . 35 LEU CD2 . 51064 1 97 . 1 . 1 17 17 LEU N N 15 126.182 . . 1 . . . . . 35 LEU N . 51064 1 98 . 1 . 1 18 18 ILE CD1 C 13 13.441 . . 1 . . . . . 36 ILE CD1 . 51064 1 99 . 1 . 1 18 18 ILE N N 15 123.294 . . 1 . . . . . 36 ILE N . 51064 1 100 . 1 . 1 19 19 SER N N 15 116.933 . . 1 . . . . . 37 SER N . 51064 1 101 . 1 . 1 20 20 GLY N N 15 107.611 . . 1 . . . . . 38 GLY N . 51064 1 102 . 1 . 1 21 21 THR C C 13 175.011 . . 1 . . . . . 39 THR C . 51064 1 103 . 1 . 1 21 21 THR N N 15 122.530 . . 1 . . . . . 39 THR N . 51064 1 104 . 1 . 1 22 22 ILE C C 13 174.252 . . 1 . . . . . 40 ILE C . 51064 1 105 . 1 . 1 22 22 ILE CA C 13 65.097 . . 1 . . . . . 40 ILE CA . 51064 1 106 . 1 . 1 22 22 ILE CD1 C 13 13.827 . . 1 . . . . . 40 ILE CD1 . 51064 1 107 . 1 . 1 22 22 ILE N N 15 120.478 . . 1 . . . . . 40 ILE N . 51064 1 108 . 1 . 1 23 23 PHE CA C 13 63.071 . . 1 . . . . . 41 PHE CA . 51064 1 109 . 1 . 1 23 23 PHE N N 15 122.171 . . 1 . . . . . 41 PHE N . 51064 1 110 . 1 . 1 24 24 TYR CA C 13 62.661 . . 1 . . . . . 42 TYR CA . 51064 1 111 . 1 . 1 24 24 TYR N N 15 116.407 . . 1 . . . . . 42 TYR N . 51064 1 112 . 1 . 1 25 25 SER C C 13 176.500 . . 1 . . . . . 43 SER C . 51064 1 113 . 1 . 1 25 25 SER CA C 13 60.765 . . 1 . . . . . 43 SER CA . 51064 1 114 . 1 . 1 25 25 SER N N 15 114.526 . . 1 . . . . . 43 SER N . 51064 1 115 . 1 . 1 26 26 THR C C 13 176.177 . . 1 . . . . . 44 THR C . 51064 1 116 . 1 . 1 26 26 THR CA C 13 64.565 . . 1 . . . . . 44 THR CA . 51064 1 117 . 1 . 1 26 26 THR N N 15 113.484 . . 1 . . . . . 44 THR N . 51064 1 118 . 1 . 1 27 27 VAL HG11 H 1 0.700 . . 2 . . . . . 45 VAL MG1 . 51064 1 119 . 1 . 1 27 27 VAL HG12 H 1 0.700 . . 2 . . . . . 45 VAL MG1 . 51064 1 120 . 1 . 1 27 27 VAL HG13 H 1 0.700 . . 2 . . . . . 45 VAL MG1 . 51064 1 121 . 1 . 1 27 27 VAL HG21 H 1 0.203 . . 2 . . . . . 45 VAL MG2 . 51064 1 122 . 1 . 1 27 27 VAL HG22 H 1 0.203 . . 2 . . . . . 45 VAL MG2 . 51064 1 123 . 1 . 1 27 27 VAL HG23 H 1 0.203 . . 2 . . . . . 45 VAL MG2 . 51064 1 124 . 1 . 1 27 27 VAL C C 13 175.343 . . 1 . . . . . 45 VAL C . 51064 1 125 . 1 . 1 27 27 VAL CA C 13 65.047 . . 1 . . . . . 45 VAL CA . 51064 1 126 . 1 . 1 27 27 VAL CG1 C 13 21.186 . . 2 . . . . . 45 VAL CG1 . 51064 1 127 . 1 . 1 27 27 VAL CG2 C 13 22.364 . . 2 . . . . . 45 VAL CG2 . 51064 1 128 . 1 . 1 27 27 VAL N N 15 120.702 . . 1 . . . . . 45 VAL N . 51064 1 129 . 1 . 1 28 28 GLU C C 13 175.151 . . 1 . . . . . 46 GLU C . 51064 1 130 . 1 . 1 28 28 GLU CA C 13 55.394 . . 1 . . . . . 46 GLU CA . 51064 1 131 . 1 . 1 28 28 GLU N N 15 112.445 . . 1 . . . . . 46 GLU N . 51064 1 132 . 1 . 1 29 29 GLY C C 13 177.913 . . 1 . . . . . 47 GLY C . 51064 1 133 . 1 . 1 29 29 GLY CA C 13 46.466 . . 1 . . . . . 47 GLY CA . 51064 1 134 . 1 . 1 29 29 GLY N N 15 106.391 . . 1 . . . . . 47 GLY N . 51064 1 135 . 1 . 1 30 30 LEU HD11 H 1 -0.050 . . 2 . . . . . 48 LEU MD1 . 51064 1 136 . 1 . 1 30 30 LEU HD12 H 1 -0.050 . . 2 . . . . . 48 LEU MD1 . 51064 1 137 . 1 . 1 30 30 LEU HD13 H 1 -0.050 . . 2 . . . . . 48 LEU MD1 . 51064 1 138 . 1 . 1 30 30 LEU HD21 H 1 0.212 . . 2 . . . . . 48 LEU MD2 . 51064 1 139 . 1 . 1 30 30 LEU HD22 H 1 0.212 . . 2 . . . . . 48 LEU MD2 . 51064 1 140 . 1 . 1 30 30 LEU HD23 H 1 0.212 . . 2 . . . . . 48 LEU MD2 . 51064 1 141 . 1 . 1 30 30 LEU C C 13 174.277 . . 1 . . . . . 48 LEU C . 51064 1 142 . 1 . 1 30 30 LEU CA C 13 54.012 . . 1 . . . . . 48 LEU CA . 51064 1 143 . 1 . 1 30 30 LEU CD1 C 13 24.361 . . 2 . . . . . 48 LEU CD1 . 51064 1 144 . 1 . 1 30 30 LEU CD2 C 13 21.321 . . 2 . . . . . 48 LEU CD2 . 51064 1 145 . 1 . 1 30 30 LEU N N 15 119.222 . . 1 . . . . . 48 LEU N . 51064 1 146 . 1 . 1 31 31 ARG CA C 13 55.234 . . 1 . . . . . 49 ARG CA . 51064 1 147 . 1 . 1 31 31 ARG N N 15 122.053 . . 1 . . . . . 49 ARG N . 51064 1 148 . 1 . 1 32 32 PRO C C 13 174.457 . . 1 . . . . . 50 PRO C . 51064 1 149 . 1 . 1 32 32 PRO CA C 13 66.641 . . 1 . . . . . 50 PRO CA . 51064 1 150 . 1 . 1 33 33 ILE C C 13 176.488 . . 1 . . . . . 51 ILE C . 51064 1 151 . 1 . 1 33 33 ILE CA C 13 63.656 . . 1 . . . . . 51 ILE CA . 51064 1 152 . 1 . 1 33 33 ILE CD1 C 13 13.750 . . 1 . . . . . 51 ILE CD1 . 51064 1 153 . 1 . 1 33 33 ILE N N 15 115.046 . . 1 . . . . . 51 ILE N . 51064 1 154 . 1 . 1 34 34 ASP C C 13 174.139 . . 1 . . . . . 52 ASP C . 51064 1 155 . 1 . 1 34 34 ASP CA C 13 56.800 . . 1 . . . . . 52 ASP CA . 51064 1 156 . 1 . 1 34 34 ASP N N 15 123.167 . . 1 . . . . . 52 ASP N . 51064 1 157 . 1 . 1 35 35 ALA C C 13 172.140 . . 1 . . . . . 53 ALA C . 51064 1 158 . 1 . 1 35 35 ALA CA C 13 54.568 . . 1 . . . . . 53 ALA CA . 51064 1 159 . 1 . 1 35 35 ALA N N 15 125.142 . . 1 . . . . . 53 ALA N . 51064 1 160 . 1 . 1 36 36 LEU HD11 H 1 0.922 . . . . . . . . 54 LEU MD1 . 51064 1 161 . 1 . 1 36 36 LEU HD12 H 1 0.922 . . . . . . . . 54 LEU MD1 . 51064 1 162 . 1 . 1 36 36 LEU HD13 H 1 0.922 . . . . . . . . 54 LEU MD1 . 51064 1 163 . 1 . 1 36 36 LEU HD21 H 1 0.886 . . . . . . . . 54 LEU MD2 . 51064 1 164 . 1 . 1 36 36 LEU HD22 H 1 0.886 . . . . . . . . 54 LEU MD2 . 51064 1 165 . 1 . 1 36 36 LEU HD23 H 1 0.886 . . . . . . . . 54 LEU MD2 . 51064 1 166 . 1 . 1 36 36 LEU C C 13 174.124 . . 1 . . . . . 54 LEU C . 51064 1 167 . 1 . 1 36 36 LEU CA C 13 57.834 . . 1 . . . . . 54 LEU CA . 51064 1 168 . 1 . 1 36 36 LEU CD1 C 13 22.575 . . . . . . . . 54 LEU CD1 . 51064 1 169 . 1 . 1 36 36 LEU CD2 C 13 26.394 . . . . . . . . 54 LEU CD2 . 51064 1 170 . 1 . 1 36 36 LEU N N 15 124.069 . . 1 . . . . . 54 LEU N . 51064 1 171 . 1 . 1 37 37 TYR C C 13 175.629 . . 1 . . . . . 55 TYR C . 51064 1 172 . 1 . 1 37 37 TYR CA C 13 63.205 . . 1 . . . . . 55 TYR CA . 51064 1 173 . 1 . 1 37 37 TYR N N 15 120.382 . . 1 . . . . . 55 TYR N . 51064 1 174 . 1 . 1 38 38 PHE N N 15 118.163 . . 1 . . . . . 56 PHE N . 51064 1 175 . 1 . 1 40 40 VAL HG11 H 1 0.774 . . . . . . . . 58 VAL MG1 . 51064 1 176 . 1 . 1 40 40 VAL HG12 H 1 0.774 . . . . . . . . 58 VAL MG1 . 51064 1 177 . 1 . 1 40 40 VAL HG13 H 1 0.774 . . . . . . . . 58 VAL MG1 . 51064 1 178 . 1 . 1 40 40 VAL HG21 H 1 1.184 . . . . . . . . 58 VAL MG2 . 51064 1 179 . 1 . 1 40 40 VAL HG22 H 1 1.184 . . . . . . . . 58 VAL MG2 . 51064 1 180 . 1 . 1 40 40 VAL HG23 H 1 1.184 . . . . . . . . 58 VAL MG2 . 51064 1 181 . 1 . 1 40 40 VAL CG1 C 13 21.045 . . . . . . . . 58 VAL CG1 . 51064 1 182 . 1 . 1 40 40 VAL CG2 C 13 24.005 . . . . . . . . 58 VAL CG2 . 51064 1 183 . 1 . 1 40 40 VAL N N 15 119.093 . . 1 . . . . . 58 VAL N . 51064 1 184 . 1 . 1 41 41 VAL HG11 H 1 0.334 . . . . . . . . 59 VAL MG1 . 51064 1 185 . 1 . 1 41 41 VAL HG12 H 1 0.334 . . . . . . . . 59 VAL MG1 . 51064 1 186 . 1 . 1 41 41 VAL HG13 H 1 0.334 . . . . . . . . 59 VAL MG1 . 51064 1 187 . 1 . 1 41 41 VAL HG21 H 1 0.725 . . . . . . . . 59 VAL MG2 . 51064 1 188 . 1 . 1 41 41 VAL HG22 H 1 0.725 . . . . . . . . 59 VAL MG2 . 51064 1 189 . 1 . 1 41 41 VAL HG23 H 1 0.725 . . . . . . . . 59 VAL MG2 . 51064 1 190 . 1 . 1 41 41 VAL CG1 C 13 20.098 . . . . . . . . 59 VAL CG1 . 51064 1 191 . 1 . 1 41 41 VAL CG2 C 13 18.491 . . . . . . . . 59 VAL CG2 . 51064 1 192 . 1 . 1 41 41 VAL N N 15 113.662 . . 1 . . . . . 59 VAL N . 51064 1 193 . 1 . 1 43 43 LEU HD11 H 1 0.400 . . . . . . . . 61 LEU MD1 . 51064 1 194 . 1 . 1 43 43 LEU HD12 H 1 0.400 . . . . . . . . 61 LEU MD1 . 51064 1 195 . 1 . 1 43 43 LEU HD13 H 1 0.400 . . . . . . . . 61 LEU MD1 . 51064 1 196 . 1 . 1 43 43 LEU HD21 H 1 0.191 . . . . . . . . 61 LEU MD2 . 51064 1 197 . 1 . 1 43 43 LEU HD22 H 1 0.191 . . . . . . . . 61 LEU MD2 . 51064 1 198 . 1 . 1 43 43 LEU HD23 H 1 0.191 . . . . . . . . 61 LEU MD2 . 51064 1 199 . 1 . 1 43 43 LEU CD1 C 13 25.898 . . . . . . . . 61 LEU CD1 . 51064 1 200 . 1 . 1 43 43 LEU CD2 C 13 22.750 . . . . . . . . 61 LEU CD2 . 51064 1 201 . 1 . 1 46 46 VAL HG11 H 1 1.064 . . . . . . . . 64 VAL MG1 . 51064 1 202 . 1 . 1 46 46 VAL HG12 H 1 1.064 . . . . . . . . 64 VAL MG1 . 51064 1 203 . 1 . 1 46 46 VAL HG13 H 1 1.064 . . . . . . . . 64 VAL MG1 . 51064 1 204 . 1 . 1 46 46 VAL HG21 H 1 1.061 . . . . . . . . 64 VAL MG2 . 51064 1 205 . 1 . 1 46 46 VAL HG22 H 1 1.061 . . . . . . . . 64 VAL MG2 . 51064 1 206 . 1 . 1 46 46 VAL HG23 H 1 1.061 . . . . . . . . 64 VAL MG2 . 51064 1 207 . 1 . 1 46 46 VAL CG1 C 13 22.003 . . . . . . . . 64 VAL CG1 . 51064 1 208 . 1 . 1 46 46 VAL CG2 C 13 22.374 . . . . . . . . 64 VAL CG2 . 51064 1 209 . 1 . 1 46 46 VAL N N 15 125.010 . . 1 . . . . . 64 VAL N . 51064 1 210 . 1 . 1 47 47 GLY C C 13 179.893 . . 1 . . . . . 65 GLY C . 51064 1 211 . 1 . 1 47 47 GLY CA C 13 43.502 . . 1 . . . . . 65 GLY CA . 51064 1 212 . 1 . 1 47 47 GLY N N 15 104.018 . . 1 . . . . . 65 GLY N . 51064 1 213 . 1 . 1 48 48 ASP C C 13 175.376 . . 1 . . . . . 66 ASP C . 51064 1 214 . 1 . 1 48 48 ASP CA C 13 54.288 . . 1 . . . . . 66 ASP CA . 51064 1 215 . 1 . 1 48 48 ASP N N 15 120.259 . . 1 . . . . . 66 ASP N . 51064 1 216 . 1 . 1 49 49 GLY C C 13 178.682 . . 1 . . . . . 67 GLY C . 51064 1 217 . 1 . 1 49 49 GLY CA C 13 46.000 . . 1 . . . . . 67 GLY CA . 51064 1 218 . 1 . 1 49 49 GLY N N 15 113.193 . . 1 . . . . . 67 GLY N . 51064 1 219 . 1 . 1 50 50 ASN C C 13 177.301 . . 1 . . . . . 68 ASN C . 51064 1 220 . 1 . 1 50 50 ASN CA C 13 53.717 . . 1 . . . . . 68 ASN CA . 51064 1 221 . 1 . 1 50 50 ASN N N 15 116.977 . . 1 . . . . . 68 ASN N . 51064 1 222 . 1 . 1 51 51 PHE C C 13 178.909 . . 1 . . . . . 69 PHE C . 51064 1 223 . 1 . 1 51 51 PHE CA C 13 58.362 . . 1 . . . . . 69 PHE CA . 51064 1 224 . 1 . 1 51 51 PHE N N 15 122.769 . . 1 . . . . . 69 PHE N . 51064 1 225 . 1 . 1 52 52 SER CA C 13 55.398 . . 1 . . . . . 70 SER CA . 51064 1 226 . 1 . 1 52 52 SER N N 15 119.978 . . 1 . . . . . 70 SER N . 51064 1 227 . 1 . 1 53 53 PRO C C 13 176.667 . . 1 . . . . . 71 PRO C . 51064 1 228 . 1 . 1 53 53 PRO CA C 13 63.132 . . 1 . . . . . 71 PRO CA . 51064 1 229 . 1 . 1 54 54 GLN C C 13 174.169 . . 1 . . . . . 72 GLN C . 51064 1 230 . 1 . 1 54 54 GLN CA C 13 55.249 . . 1 . . . . . 72 GLN CA . 51064 1 231 . 1 . 1 54 54 GLN N N 15 122.281 . . 1 . . . . . 72 GLN N . 51064 1 232 . 1 . 1 55 55 THR C C 13 176.634 . . 1 . . . . . 73 THR C . 51064 1 233 . 1 . 1 55 55 THR CA C 13 60.353 . . 1 . . . . . 73 THR CA . 51064 1 234 . 1 . 1 55 55 THR N N 15 115.877 . . 1 . . . . . 73 THR N . 51064 1 235 . 1 . 1 56 56 ASP C C 13 173.001 . . 1 . . . . . 74 ASP C . 51064 1 236 . 1 . 1 56 56 ASP CA C 13 57.947 . . 1 . . . . . 74 ASP CA . 51064 1 237 . 1 . 1 56 56 ASP N N 15 125.892 . . 1 . . . . . 74 ASP N . 51064 1 238 . 1 . 1 57 57 PHE C C 13 174.254 . . 1 . . . . . 75 PHE C . 51064 1 239 . 1 . 1 57 57 PHE CA C 13 58.679 . . 1 . . . . . 75 PHE CA . 51064 1 240 . 1 . 1 57 57 PHE N N 15 119.322 . . 1 . . . . . 75 PHE N . 51064 1 241 . 1 . 1 58 58 GLY C C 13 173.929 . . 1 . . . . . 76 GLY C . 51064 1 242 . 1 . 1 58 58 GLY CA C 13 46.647 . . 1 . . . . . 76 GLY CA . 51064 1 243 . 1 . 1 58 58 GLY N N 15 108.688 . . 1 . . . . . 76 GLY N . 51064 1 244 . 1 . 1 59 59 LYS C C 13 174.386 . . 1 . . . . . 77 LYS C . 51064 1 245 . 1 . 1 59 59 LYS CA C 13 61.245 . . 1 . . . . . 77 LYS CA . 51064 1 246 . 1 . 1 59 59 LYS N N 15 127.337 . . 1 . . . . . 77 LYS N . 51064 1 247 . 1 . 1 60 60 ILE CA C 13 64.171 . . 1 . . . . . 78 ILE CA . 51064 1 248 . 1 . 1 60 60 ILE CD1 C 13 12.088 . . 1 . . . . . 78 ILE CD1 . 51064 1 249 . 1 . 1 60 60 ILE N N 15 118.489 . . 1 . . . . . 78 ILE N . 51064 1 250 . 1 . 1 61 61 PHE CA C 13 62.322 . . 1 . . . . . 79 PHE CA . 51064 1 251 . 1 . 1 61 61 PHE N N 15 119.105 . . 1 . . . . . 79 PHE N . 51064 1 252 . 1 . 1 62 62 THR N N 15 113.415 . . 1 . . . . . 80 THR N . 51064 1 253 . 1 . 1 63 63 ILE CD1 C 13 13.820 . . 1 . . . . . 81 ILE CD1 . 51064 1 254 . 1 . 1 63 63 ILE N N 15 119.677 . . 1 . . . . . 81 ILE N . 51064 1 255 . 1 . 1 64 64 LEU HD11 H 1 0.843 . . . . . . . . 82 LEU MD1 . 51064 1 256 . 1 . 1 64 64 LEU HD12 H 1 0.843 . . . . . . . . 82 LEU MD1 . 51064 1 257 . 1 . 1 64 64 LEU HD13 H 1 0.843 . . . . . . . . 82 LEU MD1 . 51064 1 258 . 1 . 1 64 64 LEU HD21 H 1 0.810 . . . . . . . . 82 LEU MD2 . 51064 1 259 . 1 . 1 64 64 LEU HD22 H 1 0.810 . . . . . . . . 82 LEU MD2 . 51064 1 260 . 1 . 1 64 64 LEU HD23 H 1 0.810 . . . . . . . . 82 LEU MD2 . 51064 1 261 . 1 . 1 64 64 LEU CD1 C 13 25.196 . . . . . . . . 82 LEU CD1 . 51064 1 262 . 1 . 1 64 64 LEU CD2 C 13 23.294 . . . . . . . . 82 LEU CD2 . 51064 1 263 . 1 . 1 64 64 LEU N N 15 117.431 . . 1 . . . . . 82 LEU N . 51064 1 264 . 1 . 1 65 65 TYR N N 15 120.152 . . 1 . . . . . 83 TYR N . 51064 1 265 . 1 . 1 66 66 ILE CD1 C 13 15.354 . . 1 . . . . . 84 ILE CD1 . 51064 1 266 . 1 . 1 66 66 ILE N N 15 116.929 . . 1 . . . . . 84 ILE N . 51064 1 267 . 1 . 1 67 67 PHE N N 15 114.737 . . 1 . . . . . 85 PHE N . 51064 1 268 . 1 . 1 68 68 ILE CD1 C 13 12.967 . . 1 . . . . . 86 ILE CD1 . 51064 1 269 . 1 . 1 68 68 ILE N N 15 113.074 . . 1 . . . . . 86 ILE N . 51064 1 270 . 1 . 1 69 69 GLY N N 15 108.023 . . 1 . . . . . 87 GLY N . 51064 1 271 . 1 . 1 70 70 ILE C C 13 174.499 . . 1 . . . . . 88 ILE C . 51064 1 272 . 1 . 1 70 70 ILE CD1 C 13 14.672 . . 1 . . . . . 88 ILE CD1 . 51064 1 273 . 1 . 1 70 70 ILE N N 15 121.760 . . 1 . . . . . 88 ILE N . 51064 1 274 . 1 . 1 71 71 GLY C C 13 176.317 . . 1 . . . . . 89 GLY C . 51064 1 275 . 1 . 1 71 71 GLY CA C 13 46.592 . . 1 . . . . . 89 GLY CA . 51064 1 276 . 1 . 1 71 71 GLY N N 15 105.939 . . 1 . . . . . 89 GLY N . 51064 1 277 . 1 . 1 72 72 LEU HD11 H 1 0.839 . . 2 . . . . . 90 LEU MD1 . 51064 1 278 . 1 . 1 72 72 LEU HD12 H 1 0.839 . . 2 . . . . . 90 LEU MD1 . 51064 1 279 . 1 . 1 72 72 LEU HD13 H 1 0.839 . . 2 . . . . . 90 LEU MD1 . 51064 1 280 . 1 . 1 72 72 LEU HD21 H 1 0.752 . . 2 . . . . . 90 LEU MD2 . 51064 1 281 . 1 . 1 72 72 LEU HD22 H 1 0.752 . . 2 . . . . . 90 LEU MD2 . 51064 1 282 . 1 . 1 72 72 LEU HD23 H 1 0.752 . . 2 . . . . . 90 LEU MD2 . 51064 1 283 . 1 . 1 72 72 LEU C C 13 174.380 . . 1 . . . . . 90 LEU C . 51064 1 284 . 1 . 1 72 72 LEU CA C 13 57.367 . . 1 . . . . . 90 LEU CA . 51064 1 285 . 1 . 1 72 72 LEU CD1 C 13 25.633 . . 2 . . . . . 90 LEU CD1 . 51064 1 286 . 1 . 1 72 72 LEU CD2 C 13 24.448 . . 2 . . . . . 90 LEU CD2 . 51064 1 287 . 1 . 1 72 72 LEU N N 15 119.807 . . 1 . . . . . 90 LEU N . 51064 1 288 . 1 . 1 73 73 VAL HG11 H 1 0.721 . . . . . . . . 91 VAL MG1 . 51064 1 289 . 1 . 1 73 73 VAL HG12 H 1 0.721 . . . . . . . . 91 VAL MG1 . 51064 1 290 . 1 . 1 73 73 VAL HG13 H 1 0.721 . . . . . . . . 91 VAL MG1 . 51064 1 291 . 1 . 1 73 73 VAL HG21 H 1 1.000 . . . . . . . . 91 VAL MG2 . 51064 1 292 . 1 . 1 73 73 VAL HG22 H 1 1.000 . . . . . . . . 91 VAL MG2 . 51064 1 293 . 1 . 1 73 73 VAL HG23 H 1 1.000 . . . . . . . . 91 VAL MG2 . 51064 1 294 . 1 . 1 73 73 VAL C C 13 173.390 . . 1 . . . . . 91 VAL C . 51064 1 295 . 1 . 1 73 73 VAL CA C 13 66.633 . . 1 . . . . . 91 VAL CA . 51064 1 296 . 1 . 1 73 73 VAL CG1 C 13 21.804 . . . . . . . . 91 VAL CG1 . 51064 1 297 . 1 . 1 73 73 VAL CG2 C 13 23.942 . . . . . . . . 91 VAL CG2 . 51064 1 298 . 1 . 1 73 73 VAL N N 15 118.476 . . 1 . . . . . 91 VAL N . 51064 1 299 . 1 . 1 74 74 PHE C C 13 173.471 . . 1 . . . . . 92 PHE C . 51064 1 300 . 1 . 1 74 74 PHE CA C 13 62.159 . . 1 . . . . . 92 PHE CA . 51064 1 301 . 1 . 1 74 74 PHE N N 15 118.078 . . 1 . . . . . 92 PHE N . 51064 1 302 . 1 . 1 75 75 GLY C C 13 176.052 . . 1 . . . . . 93 GLY C . 51064 1 303 . 1 . 1 75 75 GLY CA C 13 47.327 . . 1 . . . . . 93 GLY CA . 51064 1 304 . 1 . 1 75 75 GLY N N 15 109.162 . . 1 . . . . . 93 GLY N . 51064 1 305 . 1 . 1 76 76 PHE C C 13 176.142 . . 1 . . . . . 94 PHE C . 51064 1 306 . 1 . 1 76 76 PHE CA C 13 61.558 . . 1 . . . . . 94 PHE CA . 51064 1 307 . 1 . 1 76 76 PHE N N 15 124.074 . . 1 . . . . . 94 PHE N . 51064 1 308 . 1 . 1 77 77 ILE C C 13 174.167 . . 1 . . . . . 95 ILE C . 51064 1 309 . 1 . 1 77 77 ILE CA C 13 65.902 . . 1 . . . . . 95 ILE CA . 51064 1 310 . 1 . 1 77 77 ILE CD1 C 13 12.982 . . 1 . . . . . 95 ILE CD1 . 51064 1 311 . 1 . 1 77 77 ILE N N 15 120.268 . . 1 . . . . . 95 ILE N . 51064 1 312 . 1 . 1 78 78 HIS C C 13 175.873 . . 1 . . . . . 96 HIS C . 51064 1 313 . 1 . 1 78 78 HIS CA C 13 60.194 . . 1 . . . . . 96 HIS CA . 51064 1 314 . 1 . 1 78 78 HIS N N 15 119.122 . . 1 . . . . . 96 HIS N . 51064 1 315 . 1 . 1 79 79 LYS C C 13 173.447 . . 1 . . . . . 97 LYS C . 51064 1 316 . 1 . 1 79 79 LYS CA C 13 57.448 . . 1 . . . . . 97 LYS CA . 51064 1 317 . 1 . 1 79 79 LYS N N 15 117.807 . . 1 . . . . . 97 LYS N . 51064 1 318 . 1 . 1 80 80 LEU HD11 H 1 0.741 . . . . . . . . 98 LEU MD1 . 51064 1 319 . 1 . 1 80 80 LEU HD12 H 1 0.741 . . . . . . . . 98 LEU MD1 . 51064 1 320 . 1 . 1 80 80 LEU HD13 H 1 0.741 . . . . . . . . 98 LEU MD1 . 51064 1 321 . 1 . 1 80 80 LEU HD21 H 1 0.718 . . . . . . . . 98 LEU MD2 . 51064 1 322 . 1 . 1 80 80 LEU HD22 H 1 0.718 . . . . . . . . 98 LEU MD2 . 51064 1 323 . 1 . 1 80 80 LEU HD23 H 1 0.718 . . . . . . . . 98 LEU MD2 . 51064 1 324 . 1 . 1 80 80 LEU C C 13 174.338 . . 1 . . . . . 98 LEU C . 51064 1 325 . 1 . 1 80 80 LEU CA C 13 57.859 . . 1 . . . . . 98 LEU CA . 51064 1 326 . 1 . 1 80 80 LEU CD1 C 13 24.629 . . . . . . . . 98 LEU CD1 . 51064 1 327 . 1 . 1 80 80 LEU CD2 C 13 24.546 . . . . . . . . 98 LEU CD2 . 51064 1 328 . 1 . 1 80 80 LEU N N 15 120.290 . . 1 . . . . . 98 LEU N . 51064 1 329 . 1 . 1 81 81 ALA N N 15 119.795 . . 1 . . . . . 99 ALA N . 51064 1 330 . 1 . 1 82 82 VAL HG11 H 1 0.842 . . . . . . . . 100 VAL MG1 . 51064 1 331 . 1 . 1 82 82 VAL HG12 H 1 0.842 . . . . . . . . 100 VAL MG1 . 51064 1 332 . 1 . 1 82 82 VAL HG13 H 1 0.842 . . . . . . . . 100 VAL MG1 . 51064 1 333 . 1 . 1 82 82 VAL HG21 H 1 0.798 . . . . . . . . 100 VAL MG2 . 51064 1 334 . 1 . 1 82 82 VAL HG22 H 1 0.798 . . . . . . . . 100 VAL MG2 . 51064 1 335 . 1 . 1 82 82 VAL HG23 H 1 0.798 . . . . . . . . 100 VAL MG2 . 51064 1 336 . 1 . 1 82 82 VAL C C 13 174.953 . . 1 . . . . . 100 VAL C . 51064 1 337 . 1 . 1 82 82 VAL CG1 C 13 21.208 . . . . . . . . 100 VAL CG1 . 51064 1 338 . 1 . 1 82 82 VAL CG2 C 13 20.353 . . . . . . . . 100 VAL CG2 . 51064 1 339 . 1 . 1 83 83 ASN C C 13 176.817 . . 1 . . . . . 101 ASN C . 51064 1 340 . 1 . 1 83 83 ASN CA C 13 54.645 . . 1 . . . . . 101 ASN CA . 51064 1 341 . 1 . 1 83 83 ASN N N 15 117.421 . . 1 . . . . . 101 ASN N . 51064 1 342 . 1 . 1 84 84 VAL HG11 H 1 0.788 . . 2 . . . . . 102 VAL MG1 . 51064 1 343 . 1 . 1 84 84 VAL HG12 H 1 0.788 . . 2 . . . . . 102 VAL MG1 . 51064 1 344 . 1 . 1 84 84 VAL HG13 H 1 0.788 . . 2 . . . . . 102 VAL MG1 . 51064 1 345 . 1 . 1 84 84 VAL C C 13 176.851 . . 1 . . . . . 102 VAL C . 51064 1 346 . 1 . 1 84 84 VAL CA C 13 63.197 . . 1 . . . . . 102 VAL CA . 51064 1 347 . 1 . 1 84 84 VAL CG1 C 13 21.036 . . 2 . . . . . 102 VAL CG1 . 51064 1 348 . 1 . 1 84 84 VAL N N 15 118.386 . . 1 . . . . . 102 VAL N . 51064 1 349 . 1 . 1 85 85 GLN C C 13 176.391 . . 1 . . . . . 103 GLN C . 51064 1 350 . 1 . 1 85 85 GLN CA C 13 55.781 . . 1 . . . . . 103 GLN CA . 51064 1 351 . 1 . 1 85 85 GLN N N 15 120.581 . . 1 . . . . . 103 GLN N . 51064 1 352 . 1 . 1 86 86 LEU HD11 H 1 0.888 . . . . . . . . 104 LEU MD1 . 51064 1 353 . 1 . 1 86 86 LEU HD12 H 1 0.888 . . . . . . . . 104 LEU MD1 . 51064 1 354 . 1 . 1 86 86 LEU HD13 H 1 0.888 . . . . . . . . 104 LEU MD1 . 51064 1 355 . 1 . 1 86 86 LEU HD21 H 1 0.832 . . . . . . . . 104 LEU MD2 . 51064 1 356 . 1 . 1 86 86 LEU HD22 H 1 0.832 . . . . . . . . 104 LEU MD2 . 51064 1 357 . 1 . 1 86 86 LEU HD23 H 1 0.832 . . . . . . . . 104 LEU MD2 . 51064 1 358 . 1 . 1 86 86 LEU CA C 13 55.257 . . 1 . . . . . 104 LEU CA . 51064 1 359 . 1 . 1 86 86 LEU CD1 C 13 25.153 . . . . . . . . 104 LEU CD1 . 51064 1 360 . 1 . 1 86 86 LEU CD2 C 13 23.566 . . . . . . . . 104 LEU CD2 . 51064 1 361 . 1 . 1 86 86 LEU N N 15 121.503 . . 1 . . . . . 104 LEU N . 51064 1 362 . 1 . 1 87 87 PRO C C 13 174.872 . . 1 . . . . . 105 PRO C . 51064 1 363 . 1 . 1 87 87 PRO CA C 13 63.944 . . 1 . . . . . 105 PRO CA . 51064 1 364 . 1 . 1 88 88 SER C C 13 176.609 . . 1 . . . . . 106 SER C . 51064 1 365 . 1 . 1 88 88 SER CA C 13 59.603 . . 1 . . . . . 106 SER CA . 51064 1 366 . 1 . 1 88 88 SER N N 15 114.155 . . 1 . . . . . 106 SER N . 51064 1 367 . 1 . 1 89 89 ILE C C 13 176.406 . . 1 . . . . . 107 ILE C . 51064 1 368 . 1 . 1 89 89 ILE CA C 13 62.054 . . 1 . . . . . 107 ILE CA . 51064 1 369 . 1 . 1 89 89 ILE CD1 C 13 13.583 . . 1 . . . . . 107 ILE CD1 . 51064 1 370 . 1 . 1 89 89 ILE N N 15 119.761 . . 1 . . . . . 107 ILE N . 51064 1 371 . 1 . 1 90 90 LEU HD11 H 1 0.880 . . 2 . . . . . 108 LEU MD1 . 51064 1 372 . 1 . 1 90 90 LEU HD12 H 1 0.880 . . 2 . . . . . 108 LEU MD1 . 51064 1 373 . 1 . 1 90 90 LEU HD13 H 1 0.880 . . 2 . . . . . 108 LEU MD1 . 51064 1 374 . 1 . 1 90 90 LEU HD21 H 1 0.856 . . 2 . . . . . 108 LEU MD2 . 51064 1 375 . 1 . 1 90 90 LEU HD22 H 1 0.856 . . 2 . . . . . 108 LEU MD2 . 51064 1 376 . 1 . 1 90 90 LEU HD23 H 1 0.856 . . 2 . . . . . 108 LEU MD2 . 51064 1 377 . 1 . 1 90 90 LEU C C 13 175.491 . . 1 . . . . . 108 LEU C . 51064 1 378 . 1 . 1 90 90 LEU CA C 13 54.566 . . 1 . . . . . 108 LEU CA . 51064 1 379 . 1 . 1 90 90 LEU CD1 C 13 25.520 . . 2 . . . . . 108 LEU CD1 . 51064 1 380 . 1 . 1 90 90 LEU CD2 C 13 23.107 . . 2 . . . . . 108 LEU CD2 . 51064 1 381 . 1 . 1 90 90 LEU N N 15 120.158 . . 1 . . . . . 108 LEU N . 51064 1 382 . 1 . 1 91 91 SER C C 13 178.675 . . 1 . . . . . 109 SER C . 51064 1 383 . 1 . 1 91 91 SER CA C 13 58.095 . . 1 . . . . . 109 SER CA . 51064 1 384 . 1 . 1 91 91 SER N N 15 115.101 . . 1 . . . . . 109 SER N . 51064 1 385 . 1 . 1 92 92 ASN CA C 13 54.801 . . 1 . . . . . 110 ASN CA . 51064 1 386 . 1 . 1 92 92 ASN N N 15 126.207 . . 1 . . . . . 110 ASN N . 51064 1 stop_ save_