data_54014 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 54014 _Entry.Title ; Bri2 BRICHOS R221E monomer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-09-15 _Entry.Accession_date 2026-09-15 _Entry.Last_release_date 2026-09-15 _Entry.Original_release_date 2026-09-15 _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 'Bri2 BRICHOS R221E monomer in the absence and presence of SDS micelles' _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 Jobst Liebau . . . 0000-0003-4057-6699 54014 2 Axel Abelein . . . 0000-0002-8079-3017 54014 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 54014 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 355 54014 '15N chemical shifts' 122 54014 '1H chemical shifts' 122 54014 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-09-17 . original BMRB . 54014 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 54014 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The role of conformational dynamics in anti-amyloid Bri2 BRICHOS chaperone activity ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Axel Abelein . . . . 54014 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 54014 _Assembly.ID 1 _Assembly.Name 'Bri2 BRICHOS R221E monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details Monomer _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 'Bri2 BRICHOS R221E monomer' 1 $entity_1 . . yes native yes yes . . . 54014 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 54014 _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 ; GSQTIEENIKIFEEEEVEFI SVPVPEFADSDPANIVHDFN KKLTAYLDLNLDKCYVIPLN TSIVMPPRNLLELLINIKAG TYLPQSYLIHEHMVITDRIE NIDHLGFFIYELCHDKETYK L ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _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 . GLY . 54014 1 2 . SER . 54014 1 3 . GLN . 54014 1 4 . THR . 54014 1 5 . ILE . 54014 1 6 . GLU . 54014 1 7 . GLU . 54014 1 8 . ASN . 54014 1 9 . ILE . 54014 1 10 . LYS . 54014 1 11 . ILE . 54014 1 12 . PHE . 54014 1 13 . GLU . 54014 1 14 . GLU . 54014 1 15 . GLU . 54014 1 16 . GLU . 54014 1 17 . VAL . 54014 1 18 . GLU . 54014 1 19 . PHE . 54014 1 20 . ILE . 54014 1 21 . SER . 54014 1 22 . VAL . 54014 1 23 . PRO . 54014 1 24 . VAL . 54014 1 25 . PRO . 54014 1 26 . GLU . 54014 1 27 . PHE . 54014 1 28 . ALA . 54014 1 29 . ASP . 54014 1 30 . SER . 54014 1 31 . ASP . 54014 1 32 . PRO . 54014 1 33 . ALA . 54014 1 34 . ASN . 54014 1 35 . ILE . 54014 1 36 . VAL . 54014 1 37 . HIS . 54014 1 38 . ASP . 54014 1 39 . PHE . 54014 1 40 . ASN . 54014 1 41 . LYS . 54014 1 42 . LYS . 54014 1 43 . LEU . 54014 1 44 . THR . 54014 1 45 . ALA . 54014 1 46 . TYR . 54014 1 47 . LEU . 54014 1 48 . ASP . 54014 1 49 . LEU . 54014 1 50 . ASN . 54014 1 51 . LEU . 54014 1 52 . ASP . 54014 1 53 . LYS . 54014 1 54 . CYS . 54014 1 55 . TYR . 54014 1 56 . VAL . 54014 1 57 . ILE . 54014 1 58 . PRO . 54014 1 59 . LEU . 54014 1 60 . ASN . 54014 1 61 . THR . 54014 1 62 . SER . 54014 1 63 . ILE . 54014 1 64 . VAL . 54014 1 65 . MET . 54014 1 66 . PRO . 54014 1 67 . PRO . 54014 1 68 . ARG . 54014 1 69 . ASN . 54014 1 70 . LEU . 54014 1 71 . LEU . 54014 1 72 . GLU . 54014 1 73 . LEU . 54014 1 74 . LEU . 54014 1 75 . ILE . 54014 1 76 . ASN . 54014 1 77 . ILE . 54014 1 78 . LYS . 54014 1 79 . ALA . 54014 1 80 . GLY . 54014 1 81 . THR . 54014 1 82 . TYR . 54014 1 83 . LEU . 54014 1 84 . PRO . 54014 1 85 . GLN . 54014 1 86 . SER . 54014 1 87 . TYR . 54014 1 88 . LEU . 54014 1 89 . ILE . 54014 1 90 . HIS . 54014 1 91 . GLU . 54014 1 92 . HIS . 54014 1 93 . MET . 54014 1 94 . VAL . 54014 1 95 . ILE . 54014 1 96 . THR . 54014 1 97 . ASP . 54014 1 98 . ARG . 54014 1 99 . ILE . 54014 1 100 . GLU . 54014 1 101 . ASN . 54014 1 102 . ILE . 54014 1 103 . ASP . 54014 1 104 . HIS . 54014 1 105 . LEU . 54014 1 106 . GLY . 54014 1 107 . PHE . 54014 1 108 . PHE . 54014 1 109 . ILE . 54014 1 110 . TYR . 54014 1 111 . GLU . 54014 1 112 . LEU . 54014 1 113 . CYS . 54014 1 114 . HIS . 54014 1 115 . ASP . 54014 1 116 . LYS . 54014 1 117 . GLU . 54014 1 118 . THR . 54014 1 119 . TYR . 54014 1 120 . LYS . 54014 1 121 . LEU . 54014 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 54014 1 . SER 2 2 54014 1 . GLN 3 3 54014 1 . THR 4 4 54014 1 . ILE 5 5 54014 1 . GLU 6 6 54014 1 . GLU 7 7 54014 1 . ASN 8 8 54014 1 . ILE 9 9 54014 1 . LYS 10 10 54014 1 . ILE 11 11 54014 1 . PHE 12 12 54014 1 . GLU 13 13 54014 1 . GLU 14 14 54014 1 . GLU 15 15 54014 1 . GLU 16 16 54014 1 . VAL 17 17 54014 1 . GLU 18 18 54014 1 . PHE 19 19 54014 1 . ILE 20 20 54014 1 . SER 21 21 54014 1 . VAL 22 22 54014 1 . PRO 23 23 54014 1 . VAL 24 24 54014 1 . PRO 25 25 54014 1 . GLU 26 26 54014 1 . PHE 27 27 54014 1 . ALA 28 28 54014 1 . ASP 29 29 54014 1 . SER 30 30 54014 1 . ASP 31 31 54014 1 . PRO 32 32 54014 1 . ALA 33 33 54014 1 . ASN 34 34 54014 1 . ILE 35 35 54014 1 . VAL 36 36 54014 1 . HIS 37 37 54014 1 . ASP 38 38 54014 1 . PHE 39 39 54014 1 . ASN 40 40 54014 1 . LYS 41 41 54014 1 . LYS 42 42 54014 1 . LEU 43 43 54014 1 . THR 44 44 54014 1 . ALA 45 45 54014 1 . TYR 46 46 54014 1 . LEU 47 47 54014 1 . ASP 48 48 54014 1 . LEU 49 49 54014 1 . ASN 50 50 54014 1 . LEU 51 51 54014 1 . ASP 52 52 54014 1 . LYS 53 53 54014 1 . CYS 54 54 54014 1 . TYR 55 55 54014 1 . VAL 56 56 54014 1 . ILE 57 57 54014 1 . PRO 58 58 54014 1 . LEU 59 59 54014 1 . ASN 60 60 54014 1 . THR 61 61 54014 1 . SER 62 62 54014 1 . ILE 63 63 54014 1 . VAL 64 64 54014 1 . MET 65 65 54014 1 . PRO 66 66 54014 1 . PRO 67 67 54014 1 . ARG 68 68 54014 1 . ASN 69 69 54014 1 . LEU 70 70 54014 1 . LEU 71 71 54014 1 . GLU 72 72 54014 1 . LEU 73 73 54014 1 . LEU 74 74 54014 1 . ILE 75 75 54014 1 . ASN 76 76 54014 1 . ILE 77 77 54014 1 . LYS 78 78 54014 1 . ALA 79 79 54014 1 . GLY 80 80 54014 1 . THR 81 81 54014 1 . TYR 82 82 54014 1 . LEU 83 83 54014 1 . PRO 84 84 54014 1 . GLN 85 85 54014 1 . SER 86 86 54014 1 . TYR 87 87 54014 1 . LEU 88 88 54014 1 . ILE 89 89 54014 1 . HIS 90 90 54014 1 . GLU 91 91 54014 1 . HIS 92 92 54014 1 . MET 93 93 54014 1 . VAL 94 94 54014 1 . ILE 95 95 54014 1 . THR 96 96 54014 1 . ASP 97 97 54014 1 . ARG 98 98 54014 1 . ILE 99 99 54014 1 . GLU 100 100 54014 1 . ASN 101 101 54014 1 . ILE 102 102 54014 1 . ASP 103 103 54014 1 . HIS 104 104 54014 1 . LEU 105 105 54014 1 . GLY 106 106 54014 1 . PHE 107 107 54014 1 . PHE 108 108 54014 1 . ILE 109 109 54014 1 . TYR 110 110 54014 1 . GLU 111 111 54014 1 . LEU 112 112 54014 1 . CYS 113 113 54014 1 . HIS 114 114 54014 1 . ASP 115 115 54014 1 . LYS 116 116 54014 1 . GLU 117 117 54014 1 . THR 118 118 54014 1 . TYR 119 119 54014 1 . LYS 120 120 54014 1 . LEU 121 121 54014 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 54014 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . ITM2B . 54014 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 54014 _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 . . peT . . . 54014 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 54014 _Sample.ID 1 _Sample.Name 'Bri2 BRICHOS R221E monomer' _Sample.Type solution _Sample.Sub_type . _Sample.Details '336 mM 13C-15N Bri2 BRICHOS R221E monomer in 20 mM sodium phosphate buffer, pH 7.2, with 10% D2O, 0.2 mM EDTA, 0.02% NaN3' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Bri2 BRICHOS R221E monomer' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 336 . . uM . . . . 54014 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 54014 1 3 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 54014 1 4 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 54014 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 54014 _Sample.ID 2 _Sample.Name 'Bri2 BRICHOS R221E monomer in SDS micelles' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 336 mM 13C-15N Bri2 BRICHOS R221E monomer in 20 mM sodium phosphate buffer, pH 7.2, with 10% D2O, 0.2 mM EDTA, 0.02% NaN3, with 15.5 mM D25-SDS ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Bri2 BRICHOS R221E monomer' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 336 . . uM . . . . 54014 2 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 54014 2 3 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 54014 2 4 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 54014 2 5 D25-SDS 'natural abundance' . . . . . . 15.5 . . % . . . . 54014 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 54014 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'No SDS' _Sample_condition_list.Details ; 336 mM 13C-15N Bri2 BRICHOS R221E monomer in 20 mM sodium phosphate buffer, pH 7.2, with 10% D2O, 0.2 mM EDTA, 0.02% NaN3. ; 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' 20 . mM 54014 1 pH 7.2 . pH 54014 1 pressure 1 . atm 54014 1 temperature 298 . K 54014 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 54014 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'With SDS' _Sample_condition_list.Details ; 336 mM 13C-15N Bri2 BRICHOS R221E monomer in 20 mM sodium phosphate buffer, pH 7.2, with 10% D2O, 0.2 mM EDTA, 0.02% NaN3 with 15.5 mM D25-SDS. ; 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' 20 . mM 54014 2 pH 7.2 . pH 54014 2 pressure 1 . atm 54014 2 temperature 310 . K 54014 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 54014 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 54014 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 54014 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version cyana-3.98.15 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 54014 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 54014 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 54014 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 54014 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 54014 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 4 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 5 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 6 '3D HNcoCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 7 '3D HNcoCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 8 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 9 '3D HNCA' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 10 '3D HNCACB' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 11 '3D HNCO' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 12 '3D HNCACO' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 13 '3D HNcoCA' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 1 14 '3D HNcoCACB' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54014 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 54014 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Bri2 BRICHOS R221E monomer (no SDS)' _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 external indirect 0.251449530 . . . . . 54014 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 54014 1 N 15 water 'methyl protons' . . . . ppm 4.773 internal indirect 0.101329118 . . . . . 54014 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 54014 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name 'Bri2 BRICHOS R221E monomer with SDS' _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 external indirect 0.251449530 . . . . . 54014 2 H 1 water protons . . . . ppm 4.658 internal direct 1 . . . . . 54014 2 N 15 water nitrogen . . . . ppm 4.658 internal indirect 0.101329118 . . . . . 54014 2 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 54014 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Bri2 BRICHOS R221E monomer (no SDS)' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 54014 1 2 '3D HNCA' . . . 54014 1 3 '3D HNCACB' . . . 54014 1 4 '3D HNCO' . . . 54014 1 5 '3D HNCACO' . . . 54014 1 6 '3D HNcoCA' . . . 54014 1 7 '3D HNcoCACB' . . . 54014 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 . . 54014 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 4 4 THR C C 13 174.351 0.006 . . . . . . . 4 THR C . 54014 1 2 . 1 . 1 4 4 THR CA C 13 61.924 0.009 . . . . . . . 4 THR CA . 54014 1 3 . 1 . 1 4 4 THR CB C 13 69.763 0.000 . . . . . . . 4 THR CB . 54014 1 4 . 1 . 1 5 5 ILE H H 1 8.242 0.001 . . . . . . . 5 ILE H . 54014 1 5 . 1 . 1 5 5 ILE C C 13 176.127 0.024 . . . . . . . 5 ILE C . 54014 1 6 . 1 . 1 5 5 ILE CA C 13 61.140 0.009 . . . . . . . 5 ILE CA . 54014 1 7 . 1 . 1 5 5 ILE CB C 13 38.673 0.006 . . . . . . . 5 ILE CB . 54014 1 8 . 1 . 1 5 5 ILE N N 15 123.544 0.037 . . . . . . . 5 ILE N . 54014 1 9 . 1 . 1 6 6 GLU H H 1 8.474 0.001 . . . . . . . 6 GLU H . 54014 1 10 . 1 . 1 6 6 GLU C C 13 176.269 0.000 . . . . . . . 6 GLU C . 54014 1 11 . 1 . 1 6 6 GLU CA C 13 56.608 0.001 . . . . . . . 6 GLU CA . 54014 1 12 . 1 . 1 6 6 GLU CB C 13 30.214 0.000 . . . . . . . 6 GLU CB . 54014 1 13 . 1 . 1 6 6 GLU N N 15 125.063 0.026 . . . . . . . 6 GLU N . 54014 1 14 . 1 . 1 7 7 GLU H H 1 8.214 0.000 . . . . . . . 7 GLU H . 54014 1 15 . 1 . 1 7 7 GLU C C 13 176.055 0.000 . . . . . . . 7 GLU C . 54014 1 16 . 1 . 1 7 7 GLU CA C 13 56.618 0.000 . . . . . . . 7 GLU CA . 54014 1 17 . 1 . 1 7 7 GLU N N 15 122.615 0.000 . . . . . . . 7 GLU N . 54014 1 18 . 1 . 1 8 8 ASN H H 1 8.460 0.001 . . . . . . . 8 ASN H . 54014 1 19 . 1 . 1 8 8 ASN C C 13 174.815 0.007 . . . . . . . 8 ASN C . 54014 1 20 . 1 . 1 8 8 ASN CA C 13 53.229 0.003 . . . . . . . 8 ASN CA . 54014 1 21 . 1 . 1 8 8 ASN CB C 13 38.700 0.000 . . . . . . . 8 ASN CB . 54014 1 22 . 1 . 1 8 8 ASN N N 15 119.578 0.032 . . . . . . . 8 ASN N . 54014 1 23 . 1 . 1 9 9 ILE H H 1 8.022 0.001 . . . . . . . 9 ILE H . 54014 1 24 . 1 . 1 9 9 ILE C C 13 175.842 0.001 . . . . . . . 9 ILE C . 54014 1 25 . 1 . 1 9 9 ILE CA C 13 61.144 0.005 . . . . . . . 9 ILE CA . 54014 1 26 . 1 . 1 9 9 ILE CB C 13 38.585 0.000 . . . . . . . 9 ILE CB . 54014 1 27 . 1 . 1 9 9 ILE N N 15 121.119 0.035 . . . . . . . 9 ILE N . 54014 1 28 . 1 . 1 10 10 LYS H H 1 8.285 0.001 . . . . . . . 10 LYS H . 54014 1 29 . 1 . 1 10 10 LYS C C 13 175.846 0.026 . . . . . . . 10 LYS C . 54014 1 30 . 1 . 1 10 10 LYS CA C 13 55.923 0.004 . . . . . . . 10 LYS CA . 54014 1 31 . 1 . 1 10 10 LYS CB C 13 32.972 0.001 . . . . . . . 10 LYS CB . 54014 1 32 . 1 . 1 10 10 LYS N N 15 125.958 0.031 . . . . . . . 10 LYS N . 54014 1 33 . 1 . 1 11 11 ILE H H 1 8.099 0.001 . . . . . . . 11 ILE H . 54014 1 34 . 1 . 1 11 11 ILE C C 13 175.722 0.018 . . . . . . . 11 ILE C . 54014 1 35 . 1 . 1 11 11 ILE CA C 13 60.855 0.004 . . . . . . . 11 ILE CA . 54014 1 36 . 1 . 1 11 11 ILE CB C 13 38.627 0.005 . . . . . . . 11 ILE CB . 54014 1 37 . 1 . 1 11 11 ILE N N 15 122.726 0.041 . . . . . . . 11 ILE N . 54014 1 38 . 1 . 1 12 12 PHE H H 1 8.287 0.001 . . . . . . . 12 PHE H . 54014 1 39 . 1 . 1 12 12 PHE C C 13 175.427 0.029 . . . . . . . 12 PHE C . 54014 1 40 . 1 . 1 12 12 PHE CA C 13 57.560 0.006 . . . . . . . 12 PHE CA . 54014 1 41 . 1 . 1 12 12 PHE CB C 13 39.679 0.001 . . . . . . . 12 PHE CB . 54014 1 42 . 1 . 1 12 12 PHE N N 15 124.187 0.040 . . . . . . . 12 PHE N . 54014 1 43 . 1 . 1 13 13 GLU H H 1 8.355 0.001 . . . . . . . 13 GLU H . 54014 1 44 . 1 . 1 13 13 GLU C C 13 175.924 0.004 . . . . . . . 13 GLU C . 54014 1 45 . 1 . 1 13 13 GLU CA C 13 56.362 0.063 . . . . . . . 13 GLU CA . 54014 1 46 . 1 . 1 13 13 GLU CB C 13 30.476 0.060 . . . . . . . 13 GLU CB . 54014 1 47 . 1 . 1 13 13 GLU N N 15 122.944 0.028 . . . . . . . 13 GLU N . 54014 1 48 . 1 . 1 14 14 GLU H H 1 8.350 0.012 . . . . . . . 14 GLU H . 54014 1 49 . 1 . 1 14 14 GLU C C 13 176.855 0.403 . . . . . . . 14 GLU C . 54014 1 50 . 1 . 1 14 14 GLU CA C 13 56.465 0.007 . . . . . . . 14 GLU CA . 54014 1 51 . 1 . 1 14 14 GLU CB C 13 30.460 0.000 . . . . . . . 14 GLU CB . 54014 1 52 . 1 . 1 14 14 GLU N N 15 121.767 0.071 . . . . . . . 14 GLU N . 54014 1 53 . 1 . 1 15 15 GLU H H 1 8.411 0.001 . . . . . . . 15 GLU H . 54014 1 54 . 1 . 1 15 15 GLU C C 13 176.255 0.011 . . . . . . . 15 GLU C . 54014 1 55 . 1 . 1 15 15 GLU CA C 13 56.443 0.033 . . . . . . . 15 GLU CA . 54014 1 56 . 1 . 1 15 15 GLU N N 15 121.954 0.028 . . . . . . . 15 GLU N . 54014 1 57 . 1 . 1 16 16 GLU H H 1 8.449 0.001 . . . . . . . 16 GLU H . 54014 1 58 . 1 . 1 16 16 GLU C C 13 176.230 0.002 . . . . . . . 16 GLU C . 54014 1 59 . 1 . 1 16 16 GLU CA C 13 56.367 0.013 . . . . . . . 16 GLU CA . 54014 1 60 . 1 . 1 16 16 GLU CB C 13 30.319 0.030 . . . . . . . 16 GLU CB . 54014 1 61 . 1 . 1 16 16 GLU N N 15 122.822 0.033 . . . . . . . 16 GLU N . 54014 1 62 . 1 . 1 17 17 VAL H H 1 8.155 0.002 . . . . . . . 17 VAL H . 54014 1 63 . 1 . 1 17 17 VAL C C 13 175.764 0.009 . . . . . . . 17 VAL C . 54014 1 64 . 1 . 1 17 17 VAL CA C 13 61.991 0.006 . . . . . . . 17 VAL CA . 54014 1 65 . 1 . 1 17 17 VAL CB C 13 32.992 0.001 . . . . . . . 17 VAL CB . 54014 1 66 . 1 . 1 17 17 VAL N N 15 121.707 0.034 . . . . . . . 17 VAL N . 54014 1 67 . 1 . 1 18 18 GLU H H 1 8.390 0.001 . . . . . . . 18 GLU H . 54014 1 68 . 1 . 1 18 18 GLU C C 13 175.738 0.001 . . . . . . . 18 GLU C . 54014 1 69 . 1 . 1 18 18 GLU CA C 13 56.402 0.007 . . . . . . . 18 GLU CA . 54014 1 70 . 1 . 1 18 18 GLU CB C 13 30.531 0.003 . . . . . . . 18 GLU CB . 54014 1 71 . 1 . 1 18 18 GLU N N 15 124.757 0.039 . . . . . . . 18 GLU N . 54014 1 72 . 1 . 1 19 19 PHE H H 1 8.307 0.002 . . . . . . . 19 PHE H . 54014 1 73 . 1 . 1 19 19 PHE C C 13 175.086 0.012 . . . . . . . 19 PHE C . 54014 1 74 . 1 . 1 19 19 PHE CA C 13 57.515 0.005 . . . . . . . 19 PHE CA . 54014 1 75 . 1 . 1 19 19 PHE CB C 13 39.646 0.000 . . . . . . . 19 PHE CB . 54014 1 76 . 1 . 1 19 19 PHE N N 15 122.480 0.040 . . . . . . . 19 PHE N . 54014 1 77 . 1 . 1 20 20 ILE H H 1 8.012 0.001 . . . . . . . 20 ILE H . 54014 1 78 . 1 . 1 20 20 ILE C C 13 175.383 0.025 . . . . . . . 20 ILE C . 54014 1 79 . 1 . 1 20 20 ILE CA C 13 60.547 0.007 . . . . . . . 20 ILE CA . 54014 1 80 . 1 . 1 20 20 ILE CB C 13 60.561 0.000 . . . . . . . 20 ILE CB . 54014 1 81 . 1 . 1 20 20 ILE N N 15 124.251 0.030 . . . . . . . 20 ILE N . 54014 1 82 . 1 . 1 21 21 SER H H 1 8.292 0.001 . . . . . . . 21 SER H . 54014 1 83 . 1 . 1 21 21 SER C C 13 174.032 0.073 . . . . . . . 21 SER C . 54014 1 84 . 1 . 1 21 21 SER CA C 13 57.849 0.005 . . . . . . . 21 SER CA . 54014 1 85 . 1 . 1 21 21 SER CB C 13 63.712 0.009 . . . . . . . 21 SER CB . 54014 1 86 . 1 . 1 21 21 SER N N 15 120.621 0.032 . . . . . . . 21 SER N . 54014 1 87 . 1 . 1 22 22 VAL H H 1 8.156 0.001 . . . . . . . 22 VAL H . 54014 1 88 . 1 . 1 22 22 VAL C C 13 174.239 0.000 . . . . . . . 22 VAL C . 54014 1 89 . 1 . 1 22 22 VAL CA C 13 59.718 0.002 . . . . . . . 22 VAL CA . 54014 1 90 . 1 . 1 22 22 VAL N N 15 123.980 0.029 . . . . . . . 22 VAL N . 54014 1 91 . 1 . 1 23 23 PRO C C 13 176.469 0.003 . . . . . . . 23 PRO C . 54014 1 92 . 1 . 1 23 23 PRO CA C 13 62.899 0.003 . . . . . . . 23 PRO CA . 54014 1 93 . 1 . 1 23 23 PRO CB C 13 32.265 0.000 . . . . . . . 23 PRO CB . 54014 1 94 . 1 . 1 24 24 VAL H H 1 8.220 0.002 . . . . . . . 24 VAL H . 54014 1 95 . 1 . 1 24 24 VAL CA C 13 59.788 0.001 . . . . . . . 24 VAL CA . 54014 1 96 . 1 . 1 24 24 VAL N N 15 121.995 0.036 . . . . . . . 24 VAL N . 54014 1 97 . 1 . 1 25 25 PRO C C 13 176.521 0.002 . . . . . . . 25 PRO C . 54014 1 98 . 1 . 1 25 25 PRO CA C 13 63.062 0.000 . . . . . . . 25 PRO CA . 54014 1 99 . 1 . 1 25 25 PRO CB C 13 32.031 0.000 . . . . . . . 25 PRO CB . 54014 1 100 . 1 . 1 26 26 GLU H H 1 8.392 0.001 . . . . . . . 26 GLU H . 54014 1 101 . 1 . 1 26 26 GLU C C 13 176.210 0.065 . . . . . . . 26 GLU C . 54014 1 102 . 1 . 1 26 26 GLU CA C 13 56.625 0.020 . . . . . . . 26 GLU CA . 54014 1 103 . 1 . 1 26 26 GLU CB C 13 30.380 0.006 . . . . . . . 26 GLU CB . 54014 1 104 . 1 . 1 26 26 GLU N N 15 121.047 0.043 . . . . . . . 26 GLU N . 54014 1 105 . 1 . 1 27 27 PHE H H 1 8.178 0.002 . . . . . . . 27 PHE H . 54014 1 106 . 1 . 1 27 27 PHE C C 13 175.294 0.000 . . . . . . . 27 PHE C . 54014 1 107 . 1 . 1 27 27 PHE CA C 13 57.227 0.001 . . . . . . . 27 PHE CA . 54014 1 108 . 1 . 1 27 27 PHE CB C 13 39.604 0.010 . . . . . . . 27 PHE CB . 54014 1 109 . 1 . 1 27 27 PHE N N 15 120.342 0.029 . . . . . . . 27 PHE N . 54014 1 110 . 1 . 1 28 28 ALA H H 1 8.261 0.001 . . . . . . . 28 ALA H . 54014 1 111 . 1 . 1 28 28 ALA C C 13 177.142 0.010 . . . . . . . 28 ALA C . 54014 1 112 . 1 . 1 28 28 ALA CA C 13 52.306 0.007 . . . . . . . 28 ALA CA . 54014 1 113 . 1 . 1 28 28 ALA CB C 13 19.465 0.000 . . . . . . . 28 ALA CB . 54014 1 114 . 1 . 1 28 28 ALA N N 15 125.638 0.046 . . . . . . . 28 ALA N . 54014 1 115 . 1 . 1 29 29 ASP H H 1 8.246 0.000 . . . . . . . 29 ASP H . 54014 1 116 . 1 . 1 29 29 ASP C C 13 176.097 0.003 . . . . . . . 29 ASP C . 54014 1 117 . 1 . 1 29 29 ASP CA C 13 54.414 0.019 . . . . . . . 29 ASP CA . 54014 1 118 . 1 . 1 29 29 ASP CB C 13 41.139 0.001 . . . . . . . 29 ASP CB . 54014 1 119 . 1 . 1 29 29 ASP N N 15 119.797 0.040 . . . . . . . 29 ASP N . 54014 1 120 . 1 . 1 30 30 SER H H 1 8.101 0.002 . . . . . . . 30 SER H . 54014 1 121 . 1 . 1 30 30 SER C C 13 174.038 0.246 . . . . . . . 30 SER C . 54014 1 122 . 1 . 1 30 30 SER CA C 13 58.030 0.004 . . . . . . . 30 SER CA . 54014 1 123 . 1 . 1 30 30 SER CB C 13 63.995 0.000 . . . . . . . 30 SER CB . 54014 1 124 . 1 . 1 30 30 SER N N 15 115.233 0.046 . . . . . . . 30 SER N . 54014 1 125 . 1 . 1 31 31 ASP H H 1 8.381 0.001 . . . . . . . 31 ASP H . 54014 1 126 . 1 . 1 31 31 ASP CA C 13 52.676 0.005 . . . . . . . 31 ASP CA . 54014 1 127 . 1 . 1 31 31 ASP CB C 13 40.887 0.000 . . . . . . . 31 ASP CB . 54014 1 128 . 1 . 1 31 31 ASP N N 15 123.582 0.043 . . . . . . . 31 ASP N . 54014 1 129 . 1 . 1 32 32 PRO C C 13 177.140 0.000 . . . . . . . 32 PRO C . 54014 1 130 . 1 . 1 32 32 PRO CA C 13 63.780 0.000 . . . . . . . 32 PRO CA . 54014 1 131 . 1 . 1 32 32 PRO CB C 13 62.490 0.000 . . . . . . . 32 PRO CB . 54014 1 132 . 1 . 1 43 43 LEU CA C 13 53.554 0.000 . . . . . . . 43 LEU CA . 54014 1 133 . 1 . 1 44 44 THR H H 1 9.226 0.002 . . . . . . . 44 THR H . 54014 1 134 . 1 . 1 44 44 THR CA C 13 62.624 0.005 . . . . . . . 44 THR CA . 54014 1 135 . 1 . 1 44 44 THR N N 15 120.539 0.000 . . . . . . . 44 THR N . 54014 1 136 . 1 . 1 45 45 ALA H H 1 9.267 0.004 . . . . . . . 45 ALA H . 54014 1 137 . 1 . 1 45 45 ALA CA C 13 49.578 0.000 . . . . . . . 45 ALA CA . 54014 1 138 . 1 . 1 45 45 ALA N N 15 126.153 0.000 . . . . . . . 45 ALA N . 54014 1 139 . 1 . 1 47 47 LEU H H 1 9.301 0.003 . . . . . . . 47 LEU H . 54014 1 140 . 1 . 1 47 47 LEU CA C 13 54.316 0.000 . . . . . . . 47 LEU CA . 54014 1 141 . 1 . 1 47 47 LEU N N 15 121.599 0.000 . . . . . . . 47 LEU N . 54014 1 142 . 1 . 1 48 48 ASP CA C 13 52.614 0.000 . . . . . . . 48 ASP CA . 54014 1 143 . 1 . 1 121 121 LEU H H 1 7.755 0.003 . . . . . . . 121 LEU H . 54014 1 144 . 1 . 1 121 121 LEU CA C 13 56.658 0.001 . . . . . . . 121 LEU CA . 54014 1 145 . 1 . 1 121 121 LEU CB C 13 43.263 0.000 . . . . . . . 121 LEU CB . 54014 1 146 . 1 . 1 121 121 LEU N N 15 129.510 0.051 . . . . . . . 121 LEU N . 54014 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 54014 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Bri2 BRICHOS R221E monomer in SDS micelles' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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 8 '2D 1H-15N HSQC' . . . 54014 2 9 '3D HNCA' . . . 54014 2 10 '3D HNCACB' . . . 54014 2 11 '3D HNCO' . . . 54014 2 12 '3D HNCACO' . . . 54014 2 13 '3D HNcoCA' . . . 54014 2 14 '3D HNcoCACB' . . . 54014 2 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 . . 54014 2 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 5 5 ILE H H 1 8.137 0.000 . . . . . . . 5 ILE H . 54014 2 2 . 1 . 1 5 5 ILE CA C 13 61.364 0.000 . . . . . . . 5 ILE CA . 54014 2 3 . 1 . 1 5 5 ILE CB C 13 38.809 0.000 . . . . . . . 5 ILE CB . 54014 2 4 . 1 . 1 5 5 ILE N N 15 123.261 0.000 . . . . . . . 5 ILE N . 54014 2 5 . 1 . 1 6 6 GLU H H 1 8.389 0.000 . . . . . . . 6 GLU H . 54014 2 6 . 1 . 1 6 6 GLU CA C 13 56.972 0.000 . . . . . . . 6 GLU CA . 54014 2 7 . 1 . 1 6 6 GLU CB C 13 30.268 0.000 . . . . . . . 6 GLU CB . 54014 2 8 . 1 . 1 6 6 GLU N N 15 124.570 0.000 . . . . . . . 6 GLU N . 54014 2 9 . 1 . 1 7 7 GLU H H 1 8.102 0.000 . . . . . . . 7 GLU H . 54014 2 10 . 1 . 1 7 7 GLU CB C 13 58.364 0.000 . . . . . . . 7 GLU CB . 54014 2 11 . 1 . 1 7 7 GLU N N 15 122.302 0.000 . . . . . . . 7 GLU N . 54014 2 12 . 1 . 1 8 8 ASN CA C 13 53.518 0.000 . . . . . . . 8 ASN CA . 54014 2 13 . 1 . 1 8 8 ASN CB C 13 38.997 0.000 . . . . . . . 8 ASN CB . 54014 2 14 . 1 . 1 9 9 ILE H H 1 7.942 0.000 . . . . . . . 9 ILE H . 54014 2 15 . 1 . 1 9 9 ILE CA C 13 61.361 0.000 . . . . . . . 9 ILE CA . 54014 2 16 . 1 . 1 9 9 ILE CB C 13 38.839 0.000 . . . . . . . 9 ILE CB . 54014 2 17 . 1 . 1 9 9 ILE N N 15 120.743 0.000 . . . . . . . 9 ILE N . 54014 2 18 . 1 . 1 10 10 LYS H H 1 8.183 0.000 . . . . . . . 10 LYS H . 54014 2 19 . 1 . 1 10 10 LYS CA C 13 56.124 0.000 . . . . . . . 10 LYS CA . 54014 2 20 . 1 . 1 10 10 LYS CB C 13 33.101 0.000 . . . . . . . 10 LYS CB . 54014 2 21 . 1 . 1 10 10 LYS N N 15 125.510 0.000 . . . . . . . 10 LYS N . 54014 2 22 . 1 . 1 11 11 ILE H H 1 7.980 0.000 . . . . . . . 11 ILE H . 54014 2 23 . 1 . 1 11 11 ILE CA C 13 61.129 0.000 . . . . . . . 11 ILE CA . 54014 2 24 . 1 . 1 11 11 ILE CB C 13 38.773 0.000 . . . . . . . 11 ILE CB . 54014 2 25 . 1 . 1 11 11 ILE N N 15 122.132 0.000 . . . . . . . 11 ILE N . 54014 2 26 . 1 . 1 12 12 PHE H H 1 8.187 0.000 . . . . . . . 12 PHE H . 54014 2 27 . 1 . 1 12 12 PHE CA C 13 57.675 0.000 . . . . . . . 12 PHE CA . 54014 2 28 . 1 . 1 12 12 PHE CB C 13 39.767 0.000 . . . . . . . 12 PHE CB . 54014 2 29 . 1 . 1 12 12 PHE N N 15 123.828 0.000 . . . . . . . 12 PHE N . 54014 2 30 . 1 . 1 13 13 GLU H H 1 8.286 0.000 . . . . . . . 13 GLU H . 54014 2 31 . 1 . 1 13 13 GLU CA C 13 56.659 0.000 . . . . . . . 13 GLU CA . 54014 2 32 . 1 . 1 13 13 GLU CB C 13 30.686 0.000 . . . . . . . 13 GLU CB . 54014 2 33 . 1 . 1 13 13 GLU N N 15 122.542 0.000 . . . . . . . 13 GLU N . 54014 2 34 . 1 . 1 14 14 GLU H H 1 8.263 0.000 . . . . . . . 14 GLU H . 54014 2 35 . 1 . 1 14 14 GLU CA C 13 56.702 0.000 . . . . . . . 14 GLU CA . 54014 2 36 . 1 . 1 14 14 GLU CB C 13 30.651 0.000 . . . . . . . 14 GLU CB . 54014 2 37 . 1 . 1 14 14 GLU N N 15 121.473 0.000 . . . . . . . 14 GLU N . 54014 2 38 . 1 . 1 15 15 GLU H H 1 8.325 0.000 . . . . . . . 15 GLU H . 54014 2 39 . 1 . 1 15 15 GLU CA C 13 56.634 0.000 . . . . . . . 15 GLU CA . 54014 2 40 . 1 . 1 15 15 GLU CB C 13 30.678 0.010 . . . . . . . 15 GLU CB . 54014 2 41 . 1 . 1 15 15 GLU N N 15 121.649 0.000 . . . . . . . 15 GLU N . 54014 2 42 . 1 . 1 16 16 GLU H H 1 8.358 0.000 . . . . . . . 16 GLU H . 54014 2 43 . 1 . 1 16 16 GLU C C 13 176.264 0.000 . . . . . . . 16 GLU C . 54014 2 44 . 1 . 1 16 16 GLU CA C 13 56.543 0.000 . . . . . . . 16 GLU CA . 54014 2 45 . 1 . 1 16 16 GLU CB C 13 30.458 0.000 . . . . . . . 16 GLU CB . 54014 2 46 . 1 . 1 16 16 GLU N N 15 122.402 0.000 . . . . . . . 16 GLU N . 54014 2 47 . 1 . 1 17 17 VAL H H 1 8.041 0.000 . . . . . . . 17 VAL H . 54014 2 48 . 1 . 1 17 17 VAL CA C 13 62.129 0.000 . . . . . . . 17 VAL CA . 54014 2 49 . 1 . 1 17 17 VAL CB C 13 33.117 0.000 . . . . . . . 17 VAL CB . 54014 2 50 . 1 . 1 17 17 VAL N N 15 121.329 0.000 . . . . . . . 17 VAL N . 54014 2 51 . 1 . 1 18 18 GLU H H 1 8.302 0.000 . . . . . . . 18 GLU H . 54014 2 52 . 1 . 1 18 18 GLU CA C 13 56.535 0.000 . . . . . . . 18 GLU CA . 54014 2 53 . 1 . 1 18 18 GLU CB C 13 30.760 0.000 . . . . . . . 18 GLU CB . 54014 2 54 . 1 . 1 18 18 GLU N N 15 124.542 0.000 . . . . . . . 18 GLU N . 54014 2 55 . 1 . 1 19 19 PHE H H 1 8.193 0.000 . . . . . . . 19 PHE H . 54014 2 56 . 1 . 1 19 19 PHE CA C 13 57.640 0.000 . . . . . . . 19 PHE CA . 54014 2 57 . 1 . 1 19 19 PHE CB C 13 39.829 0.000 . . . . . . . 19 PHE CB . 54014 2 58 . 1 . 1 19 19 PHE N N 15 122.084 0.000 . . . . . . . 19 PHE N . 54014 2 59 . 1 . 1 20 20 ILE H H 1 7.940 0.000 . . . . . . . 20 ILE H . 54014 2 60 . 1 . 1 20 20 ILE CA C 13 60.804 0.000 . . . . . . . 20 ILE CA . 54014 2 61 . 1 . 1 20 20 ILE CB C 13 60.685 0.000 . . . . . . . 20 ILE CB . 54014 2 62 . 1 . 1 20 20 ILE N N 15 123.755 0.000 . . . . . . . 20 ILE N . 54014 2 63 . 1 . 1 22 22 VAL H H 1 8.034 0.000 . . . . . . . 22 VAL H . 54014 2 64 . 1 . 1 22 22 VAL CB C 13 63.989 0.000 . . . . . . . 22 VAL CB . 54014 2 65 . 1 . 1 22 22 VAL N N 15 123.509 0.000 . . . . . . . 22 VAL N . 54014 2 66 . 1 . 1 24 24 VAL H H 1 8.107 0.000 . . . . . . . 24 VAL H . 54014 2 67 . 1 . 1 24 24 VAL C C 13 176.575 0.010 . . . . . . . 24 VAL C . 54014 2 68 . 1 . 1 24 24 VAL CA C 13 59.883 0.000 . . . . . . . 24 VAL CA . 54014 2 69 . 1 . 1 24 24 VAL CB C 13 63.094 0.010 . . . . . . . 24 VAL CB . 54014 2 70 . 1 . 1 24 24 VAL N N 15 121.752 0.000 . . . . . . . 24 VAL N . 54014 2 71 . 1 . 1 26 26 GLU H H 1 8.296 0.000 . . . . . . . 26 GLU H . 54014 2 72 . 1 . 1 26 26 GLU C C 13 176.402 0.000 . . . . . . . 26 GLU C . 54014 2 73 . 1 . 1 26 26 GLU CA C 13 56.595 0.000 . . . . . . . 26 GLU CA . 54014 2 74 . 1 . 1 26 26 GLU CB C 13 30.449 0.000 . . . . . . . 26 GLU CB . 54014 2 75 . 1 . 1 26 26 GLU N N 15 120.961 0.000 . . . . . . . 26 GLU N . 54014 2 76 . 1 . 1 27 27 PHE H H 1 8.068 0.000 . . . . . . . 27 PHE H . 54014 2 77 . 1 . 1 27 27 PHE CA C 13 57.458 0.000 . . . . . . . 27 PHE CA . 54014 2 78 . 1 . 1 27 27 PHE CB C 13 39.717 0.000 . . . . . . . 27 PHE CB . 54014 2 79 . 1 . 1 27 27 PHE N N 15 120.441 0.000 . . . . . . . 27 PHE N . 54014 2 80 . 1 . 1 28 28 ALA H H 1 8.153 0.000 . . . . . . . 28 ALA H . 54014 2 81 . 1 . 1 28 28 ALA C C 13 177.298 0.010 . . . . . . . 28 ALA C . 54014 2 82 . 1 . 1 28 28 ALA CA C 13 52.631 0.010 . . . . . . . 28 ALA CA . 54014 2 83 . 1 . 1 28 28 ALA CB C 13 19.481 0.000 . . . . . . . 28 ALA CB . 54014 2 84 . 1 . 1 28 28 ALA N N 15 125.273 0.000 . . . . . . . 28 ALA N . 54014 2 85 . 1 . 1 29 29 ASP H H 1 8.146 0.010 . . . . . . . 29 ASP H . 54014 2 86 . 1 . 1 29 29 ASP C C 13 179.552 0.010 . . . . . . . 29 ASP C . 54014 2 87 . 1 . 1 29 29 ASP CA C 13 58.404 0.010 . . . . . . . 29 ASP CA . 54014 2 88 . 1 . 1 29 29 ASP CB C 13 41.477 0.010 . . . . . . . 29 ASP CB . 54014 2 89 . 1 . 1 29 29 ASP N N 15 119.618 0.010 . . . . . . . 29 ASP N . 54014 2 90 . 1 . 1 30 30 SER H H 1 7.815 0.010 . . . . . . . 30 SER H . 54014 2 91 . 1 . 1 30 30 SER C C 13 175.663 0.010 . . . . . . . 30 SER C . 54014 2 92 . 1 . 1 30 30 SER CA C 13 59.531 0.010 . . . . . . . 30 SER CA . 54014 2 93 . 1 . 1 30 30 SER CB C 13 63.935 0.010 . . . . . . . 30 SER CB . 54014 2 94 . 1 . 1 30 30 SER N N 15 116.850 0.010 . . . . . . . 30 SER N . 54014 2 95 . 1 . 1 31 31 ASP H H 1 8.033 0.010 . . . . . . . 31 ASP H . 54014 2 96 . 1 . 1 31 31 ASP C C 13 175.809 0.010 . . . . . . . 31 ASP C . 54014 2 97 . 1 . 1 31 31 ASP CA C 13 57.770 0.010 . . . . . . . 31 ASP CA . 54014 2 98 . 1 . 1 31 31 ASP CB C 13 32.815 0.010 . . . . . . . 31 ASP CB . 54014 2 99 . 1 . 1 31 31 ASP N N 15 123.479 0.010 . . . . . . . 31 ASP N . 54014 2 100 . 1 . 1 32 32 PRO C C 13 178.380 0.000 . . . . . . . 32 PRO C . 54014 2 101 . 1 . 1 32 32 PRO CA C 13 63.964 0.000 . . . . . . . 32 PRO CA . 54014 2 102 . 1 . 1 32 32 PRO CB C 13 32.135 0.000 . . . . . . . 32 PRO CB . 54014 2 103 . 1 . 1 33 33 ALA H H 1 8.264 0.000 . . . . . . . 33 ALA H . 54014 2 104 . 1 . 1 33 33 ALA C C 13 179.485 0.000 . . . . . . . 33 ALA C . 54014 2 105 . 1 . 1 33 33 ALA CA C 13 53.270 0.000 . . . . . . . 33 ALA CA . 54014 2 106 . 1 . 1 33 33 ALA CB C 13 19.074 0.000 . . . . . . . 33 ALA CB . 54014 2 107 . 1 . 1 33 33 ALA N N 15 122.058 0.000 . . . . . . . 33 ALA N . 54014 2 108 . 1 . 1 40 40 ASN H H 1 8.459 0.010 . . . . . . . 40 ASN H . 54014 2 109 . 1 . 1 40 40 ASN C C 13 178.642 0.000 . . . . . . . 40 ASN C . 54014 2 110 . 1 . 1 40 40 ASN CA C 13 56.132 0.000 . . . . . . . 40 ASN CA . 54014 2 111 . 1 . 1 40 40 ASN CB C 13 38.739 0.000 . . . . . . . 40 ASN CB . 54014 2 112 . 1 . 1 40 40 ASN N N 15 118.254 0.010 . . . . . . . 40 ASN N . 54014 2 113 . 1 . 1 41 41 LYS H H 1 7.863 0.000 . . . . . . . 41 LYS H . 54014 2 114 . 1 . 1 41 41 LYS C C 13 179.866 0.000 . . . . . . . 41 LYS C . 54014 2 115 . 1 . 1 41 41 LYS CA C 13 58.481 0.000 . . . . . . . 41 LYS CA . 54014 2 116 . 1 . 1 41 41 LYS CB C 13 32.282 0.000 . . . . . . . 41 LYS CB . 54014 2 117 . 1 . 1 41 41 LYS N N 15 119.678 0.000 . . . . . . . 41 LYS N . 54014 2 118 . 1 . 1 42 42 LYS H H 1 7.804 0.000 . . . . . . . 42 LYS H . 54014 2 119 . 1 . 1 42 42 LYS C C 13 179.916 0.000 . . . . . . . 42 LYS C . 54014 2 120 . 1 . 1 42 42 LYS CA C 13 58.431 0.000 . . . . . . . 42 LYS CA . 54014 2 121 . 1 . 1 42 42 LYS CB C 13 32.647 0.000 . . . . . . . 42 LYS CB . 54014 2 122 . 1 . 1 42 42 LYS N N 15 119.801 0.000 . . . . . . . 42 LYS N . 54014 2 123 . 1 . 1 43 43 LEU H H 1 8.221 0.010 . . . . . . . 43 LEU H . 54014 2 124 . 1 . 1 43 43 LEU C C 13 180.087 0.000 . . . . . . . 43 LEU C . 54014 2 125 . 1 . 1 43 43 LEU CA C 13 58.128 0.000 . . . . . . . 43 LEU CA . 54014 2 126 . 1 . 1 43 43 LEU CB C 13 42.005 0.000 . . . . . . . 43 LEU CB . 54014 2 127 . 1 . 1 43 43 LEU N N 15 119.840 0.000 . . . . . . . 43 LEU N . 54014 2 128 . 1 . 1 44 44 THR H H 1 8.038 0.000 . . . . . . . 44 THR H . 54014 2 129 . 1 . 1 44 44 THR C C 13 177.816 0.000 . . . . . . . 44 THR C . 54014 2 130 . 1 . 1 44 44 THR CA C 13 65.534 0.000 . . . . . . . 44 THR CA . 54014 2 131 . 1 . 1 44 44 THR CB C 13 69.041 0.000 . . . . . . . 44 THR CB . 54014 2 132 . 1 . 1 44 44 THR N N 15 110.109 0.000 . . . . . . . 44 THR N . 54014 2 133 . 1 . 1 45 45 ALA H H 1 7.548 0.000 . . . . . . . 45 ALA H . 54014 2 134 . 1 . 1 45 45 ALA C C 13 172.795 0.000 . . . . . . . 45 ALA C . 54014 2 135 . 1 . 1 45 45 ALA CA C 13 54.454 0.000 . . . . . . . 45 ALA CA . 54014 2 136 . 1 . 1 45 45 ALA CB C 13 18.409 0.000 . . . . . . . 45 ALA CB . 54014 2 137 . 1 . 1 45 45 ALA N N 15 123.029 0.000 . . . . . . . 45 ALA N . 54014 2 138 . 1 . 1 46 46 TYR H H 1 7.829 0.000 . . . . . . . 46 TYR H . 54014 2 139 . 1 . 1 46 46 TYR C C 13 178.481 0.000 . . . . . . . 46 TYR C . 54014 2 140 . 1 . 1 46 46 TYR CA C 13 60.640 0.010 . . . . . . . 46 TYR CA . 54014 2 141 . 1 . 1 46 46 TYR CB C 13 39.359 0.000 . . . . . . . 46 TYR CB . 54014 2 142 . 1 . 1 46 46 TYR N N 15 117.587 0.000 . . . . . . . 46 TYR N . 54014 2 143 . 1 . 1 48 48 ASP H H 1 8.012 0.010 . . . . . . . 48 ASP H . 54014 2 144 . 1 . 1 48 48 ASP C C 13 177.886 0.000 . . . . . . . 48 ASP C . 54014 2 145 . 1 . 1 48 48 ASP CA C 13 54.950 0.000 . . . . . . . 48 ASP CA . 54014 2 146 . 1 . 1 48 48 ASP CB C 13 40.879 0.000 . . . . . . . 48 ASP CB . 54014 2 147 . 1 . 1 48 48 ASP N N 15 119.688 0.000 . . . . . . . 48 ASP N . 54014 2 148 . 1 . 1 49 49 LEU H H 1 7.671 0.000 . . . . . . . 49 LEU H . 54014 2 149 . 1 . 1 49 49 LEU C C 13 178.509 0.000 . . . . . . . 49 LEU C . 54014 2 150 . 1 . 1 49 49 LEU CA C 13 55.404 0.000 . . . . . . . 49 LEU CA . 54014 2 151 . 1 . 1 49 49 LEU CB C 13 43.228 0.000 . . . . . . . 49 LEU CB . 54014 2 152 . 1 . 1 49 49 LEU N N 15 119.354 0.000 . . . . . . . 49 LEU N . 54014 2 153 . 1 . 1 50 50 ASN H H 1 8.140 0.000 . . . . . . . 50 ASN H . 54014 2 154 . 1 . 1 50 50 ASN C C 13 176.465 0.000 . . . . . . . 50 ASN C . 54014 2 155 . 1 . 1 50 50 ASN CA C 13 53.407 0.000 . . . . . . . 50 ASN CA . 54014 2 156 . 1 . 1 50 50 ASN CB C 13 39.397 0.000 . . . . . . . 50 ASN CB . 54014 2 157 . 1 . 1 50 50 ASN N N 15 118.198 0.000 . . . . . . . 50 ASN N . 54014 2 158 . 1 . 1 51 51 LEU H H 1 8.117 0.000 . . . . . . . 51 LEU H . 54014 2 159 . 1 . 1 51 51 LEU C C 13 178.705 0.000 . . . . . . . 51 LEU C . 54014 2 160 . 1 . 1 51 51 LEU CA C 13 55.988 0.000 . . . . . . . 51 LEU CA . 54014 2 161 . 1 . 1 51 51 LEU CB C 13 42.187 0.000 . . . . . . . 51 LEU CB . 54014 2 162 . 1 . 1 51 51 LEU N N 15 121.782 0.000 . . . . . . . 51 LEU N . 54014 2 163 . 1 . 1 52 52 ASP H H 1 8.267 0.010 . . . . . . . 52 ASP H . 54014 2 164 . 1 . 1 52 52 ASP C C 13 178.108 0.000 . . . . . . . 52 ASP C . 54014 2 165 . 1 . 1 52 52 ASP CA C 13 55.013 0.000 . . . . . . . 52 ASP CA . 54014 2 166 . 1 . 1 52 52 ASP CB C 13 40.966 0.000 . . . . . . . 52 ASP CB . 54014 2 167 . 1 . 1 52 52 ASP N N 15 119.608 0.000 . . . . . . . 52 ASP N . 54014 2 168 . 1 . 1 53 53 LYS H H 1 7.816 0.000 . . . . . . . 53 LYS H . 54014 2 169 . 1 . 1 53 53 LYS C C 13 177.696 0.000 . . . . . . . 53 LYS C . 54014 2 170 . 1 . 1 53 53 LYS CA C 13 56.545 0.000 . . . . . . . 53 LYS CA . 54014 2 171 . 1 . 1 53 53 LYS CB C 13 32.944 0.000 . . . . . . . 53 LYS CB . 54014 2 172 . 1 . 1 53 53 LYS N N 15 119.005 0.000 . . . . . . . 53 LYS N . 54014 2 173 . 1 . 1 54 54 CYS H H 1 8.014 0.000 . . . . . . . 54 CYS H . 54014 2 174 . 1 . 1 54 54 CYS C C 13 175.864 0.000 . . . . . . . 54 CYS C . 54014 2 175 . 1 . 1 54 54 CYS CA C 13 59.249 0.000 . . . . . . . 54 CYS CA . 54014 2 176 . 1 . 1 54 54 CYS CB C 13 27.707 0.000 . . . . . . . 54 CYS CB . 54014 2 177 . 1 . 1 54 54 CYS N N 15 117.695 0.000 . . . . . . . 54 CYS N . 54014 2 178 . 1 . 1 55 55 TYR H H 1 7.753 0.000 . . . . . . . 55 TYR H . 54014 2 179 . 1 . 1 55 55 TYR C C 13 176.775 0.000 . . . . . . . 55 TYR C . 54014 2 180 . 1 . 1 55 55 TYR CA C 13 58.185 0.000 . . . . . . . 55 TYR CA . 54014 2 181 . 1 . 1 55 55 TYR CB C 13 39.140 0.000 . . . . . . . 55 TYR CB . 54014 2 182 . 1 . 1 55 55 TYR N N 15 120.723 0.000 . . . . . . . 55 TYR N . 54014 2 183 . 1 . 1 56 56 VAL H H 1 7.638 0.000 . . . . . . . 56 VAL H . 54014 2 184 . 1 . 1 56 56 VAL C C 13 176.863 0.000 . . . . . . . 56 VAL C . 54014 2 185 . 1 . 1 56 56 VAL CA C 13 62.149 0.000 . . . . . . . 56 VAL CA . 54014 2 186 . 1 . 1 56 56 VAL CB C 13 32.935 0.000 . . . . . . . 56 VAL CB . 54014 2 187 . 1 . 1 56 56 VAL N N 15 118.669 0.000 . . . . . . . 56 VAL N . 54014 2 188 . 1 . 1 57 57 ILE H H 1 7.776 0.000 . . . . . . . 57 ILE H . 54014 2 189 . 1 . 1 57 57 ILE C C 13 176.853 0.000 . . . . . . . 57 ILE C . 54014 2 190 . 1 . 1 57 57 ILE CA C 13 59.559 0.000 . . . . . . . 57 ILE CA . 54014 2 191 . 1 . 1 57 57 ILE CB C 13 38.519 0.000 . . . . . . . 57 ILE CB . 54014 2 192 . 1 . 1 57 57 ILE N N 15 123.127 0.000 . . . . . . . 57 ILE N . 54014 2 193 . 1 . 1 60 60 ASN H H 1 8.192 0.000 . . . . . . . 60 ASN H . 54014 2 194 . 1 . 1 60 60 ASN C C 13 176.741 0.000 . . . . . . . 60 ASN C . 54014 2 195 . 1 . 1 60 60 ASN CA C 13 53.386 0.000 . . . . . . . 60 ASN CA . 54014 2 196 . 1 . 1 60 60 ASN CB C 13 38.921 0.000 . . . . . . . 60 ASN CB . 54014 2 197 . 1 . 1 60 60 ASN N N 15 118.064 0.000 . . . . . . . 60 ASN N . 54014 2 198 . 1 . 1 61 61 THR H H 1 7.898 0.000 . . . . . . . 61 THR H . 54014 2 199 . 1 . 1 61 61 THR C C 13 176.004 0.000 . . . . . . . 61 THR C . 54014 2 200 . 1 . 1 61 61 THR CA C 13 62.575 0.000 . . . . . . . 61 THR CA . 54014 2 201 . 1 . 1 61 61 THR CB C 13 69.558 0.000 . . . . . . . 61 THR CB . 54014 2 202 . 1 . 1 61 61 THR N N 15 112.973 0.000 . . . . . . . 61 THR N . 54014 2 203 . 1 . 1 62 62 SER H H 1 8.172 0.000 . . . . . . . 62 SER H . 54014 2 204 . 1 . 1 62 62 SER C C 13 175.786 0.000 . . . . . . . 62 SER C . 54014 2 205 . 1 . 1 62 62 SER CA C 13 59.049 0.000 . . . . . . . 62 SER CA . 54014 2 206 . 1 . 1 62 62 SER CB C 13 63.833 0.000 . . . . . . . 62 SER CB . 54014 2 207 . 1 . 1 62 62 SER N N 15 117.211 0.000 . . . . . . . 62 SER N . 54014 2 208 . 1 . 1 63 63 ILE H H 1 7.739 0.000 . . . . . . . 63 ILE H . 54014 2 209 . 1 . 1 63 63 ILE C C 13 176.763 0.000 . . . . . . . 63 ILE C . 54014 2 210 . 1 . 1 63 63 ILE CA C 13 61.445 0.000 . . . . . . . 63 ILE CA . 54014 2 211 . 1 . 1 63 63 ILE CB C 13 38.881 0.000 . . . . . . . 63 ILE CB . 54014 2 212 . 1 . 1 63 63 ILE N N 15 120.502 0.000 . . . . . . . 63 ILE N . 54014 2 213 . 1 . 1 64 64 VAL H H 1 7.617 0.000 . . . . . . . 64 VAL H . 54014 2 214 . 1 . 1 64 64 VAL C C 13 176.509 0.000 . . . . . . . 64 VAL C . 54014 2 215 . 1 . 1 64 64 VAL CA C 13 62.236 0.000 . . . . . . . 64 VAL CA . 54014 2 216 . 1 . 1 64 64 VAL CB C 13 32.913 0.000 . . . . . . . 64 VAL CB . 54014 2 217 . 1 . 1 64 64 VAL N N 15 120.829 0.000 . . . . . . . 64 VAL N . 54014 2 218 . 1 . 1 65 65 MET H H 1 7.733 0.000 . . . . . . . 65 MET H . 54014 2 219 . 1 . 1 65 65 MET C C 13 174.327 0.000 . . . . . . . 65 MET C . 54014 2 220 . 1 . 1 65 65 MET CA C 13 53.152 0.000 . . . . . . . 65 MET CA . 54014 2 221 . 1 . 1 65 65 MET CB C 13 33.168 0.000 . . . . . . . 65 MET CB . 54014 2 222 . 1 . 1 65 65 MET N N 15 122.821 0.000 . . . . . . . 65 MET N . 54014 2 223 . 1 . 1 69 69 ASN H H 1 8.364 0.010 . . . . . . . 69 ASN H . 54014 2 224 . 1 . 1 69 69 ASN C C 13 178.729 0.000 . . . . . . . 69 ASN C . 54014 2 225 . 1 . 1 69 69 ASN CA C 13 55.403 0.000 . . . . . . . 69 ASN CA . 54014 2 226 . 1 . 1 69 69 ASN CB C 13 37.781 0.000 . . . . . . . 69 ASN CB . 54014 2 227 . 1 . 1 69 69 ASN N N 15 117.590 0.000 . . . . . . . 69 ASN N . 54014 2 228 . 1 . 1 70 70 LEU H H 1 7.739 0.000 . . . . . . . 70 LEU H . 54014 2 229 . 1 . 1 70 70 LEU C C 13 179.529 0.000 . . . . . . . 70 LEU C . 54014 2 230 . 1 . 1 70 70 LEU CA C 13 57.790 0.000 . . . . . . . 70 LEU CA . 54014 2 231 . 1 . 1 70 70 LEU CB C 13 41.964 0.000 . . . . . . . 70 LEU CB . 54014 2 232 . 1 . 1 70 70 LEU N N 15 121.131 0.000 . . . . . . . 70 LEU N . 54014 2 233 . 1 . 1 71 71 LEU H H 1 7.872 0.000 . . . . . . . 71 LEU H . 54014 2 234 . 1 . 1 71 71 LEU C C 13 179.607 0.000 . . . . . . . 71 LEU C . 54014 2 235 . 1 . 1 71 71 LEU CA C 13 58.379 0.000 . . . . . . . 71 LEU CA . 54014 2 236 . 1 . 1 71 71 LEU CB C 13 41.327 0.000 . . . . . . . 71 LEU CB . 54014 2 237 . 1 . 1 71 71 LEU N N 15 118.354 0.000 . . . . . . . 71 LEU N . 54014 2 238 . 1 . 1 72 72 GLU H H 1 7.725 0.000 . . . . . . . 72 GLU H . 54014 2 239 . 1 . 1 72 72 GLU C C 13 180.172 0.010 . . . . . . . 72 GLU C . 54014 2 240 . 1 . 1 72 72 GLU CA C 13 59.559 0.000 . . . . . . . 72 GLU CA . 54014 2 241 . 1 . 1 72 72 GLU CB C 13 29.618 0.000 . . . . . . . 72 GLU CB . 54014 2 242 . 1 . 1 72 72 GLU N N 15 116.761 0.000 . . . . . . . 72 GLU N . 54014 2 243 . 1 . 1 73 73 LEU H H 1 7.538 0.000 . . . . . . . 73 LEU H . 54014 2 244 . 1 . 1 73 73 LEU C C 13 172.262 0.010 . . . . . . . 73 LEU C . 54014 2 245 . 1 . 1 73 73 LEU CA C 13 58.278 0.000 . . . . . . . 73 LEU CA . 54014 2 246 . 1 . 1 73 73 LEU CB C 13 41.901 0.000 . . . . . . . 73 LEU CB . 54014 2 247 . 1 . 1 73 73 LEU N N 15 119.480 0.000 . . . . . . . 73 LEU N . 54014 2 248 . 1 . 1 74 74 LEU H H 1 7.959 0.010 . . . . . . . 74 LEU H . 54014 2 249 . 1 . 1 74 74 LEU C C 13 180.010 0.010 . . . . . . . 74 LEU C . 54014 2 250 . 1 . 1 74 74 LEU CA C 13 55.222 0.010 . . . . . . . 74 LEU CA . 54014 2 251 . 1 . 1 74 74 LEU CB C 13 41.686 0.010 . . . . . . . 74 LEU CB . 54014 2 252 . 1 . 1 74 74 LEU N N 15 118.150 0.000 . . . . . . . 74 LEU N . 54014 2 253 . 1 . 1 75 75 ILE H H 1 8.191 0.000 . . . . . . . 75 ILE H . 54014 2 254 . 1 . 1 75 75 ILE C C 13 179.935 0.000 . . . . . . . 75 ILE C . 54014 2 255 . 1 . 1 75 75 ILE CA C 13 64.965 0.010 . . . . . . . 75 ILE CA . 54014 2 256 . 1 . 1 75 75 ILE CB C 13 38.027 0.000 . . . . . . . 75 ILE CB . 54014 2 257 . 1 . 1 75 75 ILE N N 15 118.017 0.000 . . . . . . . 75 ILE N . 54014 2 258 . 1 . 1 76 76 ASN H H 1 7.935 0.000 . . . . . . . 76 ASN H . 54014 2 259 . 1 . 1 76 76 ASN C C 13 179.273 0.000 . . . . . . . 76 ASN C . 54014 2 260 . 1 . 1 76 76 ASN CA C 13 55.729 0.000 . . . . . . . 76 ASN CA . 54014 2 261 . 1 . 1 76 76 ASN CB C 13 38.843 0.000 . . . . . . . 76 ASN CB . 54014 2 262 . 1 . 1 76 76 ASN N N 15 118.735 0.000 . . . . . . . 76 ASN N . 54014 2 263 . 1 . 1 77 77 ILE H H 1 8.221 0.000 . . . . . . . 77 ILE H . 54014 2 264 . 1 . 1 77 77 ILE C C 13 179.310 0.000 . . . . . . . 77 ILE C . 54014 2 265 . 1 . 1 77 77 ILE CA C 13 64.078 0.000 . . . . . . . 77 ILE CA . 54014 2 266 . 1 . 1 77 77 ILE CB C 13 38.271 0.000 . . . . . . . 77 ILE CB . 54014 2 267 . 1 . 1 77 77 ILE N N 15 120.361 0.000 . . . . . . . 77 ILE N . 54014 2 268 . 1 . 1 78 78 LYS H H 1 8.152 0.000 . . . . . . . 78 LYS H . 54014 2 269 . 1 . 1 78 78 LYS C C 13 178.691 0.010 . . . . . . . 78 LYS C . 54014 2 270 . 1 . 1 78 78 LYS CA C 13 57.912 0.010 . . . . . . . 78 LYS CA . 54014 2 271 . 1 . 1 78 78 LYS CB C 13 31.880 0.010 . . . . . . . 78 LYS CB . 54014 2 272 . 1 . 1 78 78 LYS N N 15 120.833 0.010 . . . . . . . 78 LYS N . 54014 2 273 . 1 . 1 79 79 ALA H H 1 8.291 0.010 . . . . . . . 79 ALA H . 54014 2 274 . 1 . 1 79 79 ALA C C 13 180.032 0.000 . . . . . . . 79 ALA C . 54014 2 275 . 1 . 1 79 79 ALA CA C 13 53.584 0.000 . . . . . . . 79 ALA CA . 54014 2 276 . 1 . 1 79 79 ALA CB C 13 19.247 0.000 . . . . . . . 79 ALA CB . 54014 2 277 . 1 . 1 79 79 ALA N N 15 117.916 0.010 . . . . . . . 79 ALA N . 54014 2 278 . 1 . 1 80 80 GLY H H 1 8.028 0.000 . . . . . . . 80 GLY H . 54014 2 279 . 1 . 1 80 80 GLY C C 13 176.288 0.000 . . . . . . . 80 GLY C . 54014 2 280 . 1 . 1 80 80 GLY CA C 13 45.875 0.000 . . . . . . . 80 GLY CA . 54014 2 281 . 1 . 1 80 80 GLY N N 15 105.682 0.000 . . . . . . . 80 GLY N . 54014 2 282 . 1 . 1 81 81 THR H H 1 7.844 0.000 . . . . . . . 81 THR H . 54014 2 283 . 1 . 1 81 81 THR C C 13 175.882 0.000 . . . . . . . 81 THR C . 54014 2 284 . 1 . 1 81 81 THR CA C 13 61.309 0.010 . . . . . . . 81 THR CA . 54014 2 285 . 1 . 1 81 81 THR CB C 13 69.646 0.000 . . . . . . . 81 THR CB . 54014 2 286 . 1 . 1 81 81 THR N N 15 113.117 0.000 . . . . . . . 81 THR N . 54014 2 287 . 1 . 1 84 84 PRO C C 13 178.529 0.000 . . . . . . . 84 PRO C . 54014 2 288 . 1 . 1 84 84 PRO CA C 13 63.836 0.000 . . . . . . . 84 PRO CA . 54014 2 289 . 1 . 1 84 84 PRO CB C 13 31.880 0.000 . . . . . . . 84 PRO CB . 54014 2 290 . 1 . 1 85 85 GLN H H 1 8.242 0.000 . . . . . . . 85 GLN H . 54014 2 291 . 1 . 1 85 85 GLN C C 13 177.972 0.000 . . . . . . . 85 GLN C . 54014 2 292 . 1 . 1 85 85 GLN CA C 13 56.939 0.000 . . . . . . . 85 GLN CA . 54014 2 293 . 1 . 1 85 85 GLN CB C 13 28.995 0.000 . . . . . . . 85 GLN CB . 54014 2 294 . 1 . 1 85 85 GLN N N 15 117.702 0.000 . . . . . . . 85 GLN N . 54014 2 295 . 1 . 1 86 86 SER H H 1 8.007 0.000 . . . . . . . 86 SER H . 54014 2 296 . 1 . 1 86 86 SER C C 13 176.410 0.000 . . . . . . . 86 SER C . 54014 2 297 . 1 . 1 86 86 SER CA C 13 59.597 0.000 . . . . . . . 86 SER CA . 54014 2 298 . 1 . 1 86 86 SER CB C 13 63.536 0.000 . . . . . . . 86 SER CB . 54014 2 299 . 1 . 1 86 86 SER N N 15 114.140 0.000 . . . . . . . 86 SER N . 54014 2 300 . 1 . 1 87 87 TYR H H 1 7.852 0.000 . . . . . . . 87 TYR H . 54014 2 301 . 1 . 1 87 87 TYR C C 13 177.511 0.000 . . . . . . . 87 TYR C . 54014 2 302 . 1 . 1 87 87 TYR CA C 13 59.284 0.000 . . . . . . . 87 TYR CA . 54014 2 303 . 1 . 1 87 87 TYR CB C 13 38.683 0.000 . . . . . . . 87 TYR CB . 54014 2 304 . 1 . 1 87 87 TYR N N 15 120.941 0.000 . . . . . . . 87 TYR N . 54014 2 305 . 1 . 1 88 88 LEU H H 1 7.719 0.000 . . . . . . . 88 LEU H . 54014 2 306 . 1 . 1 88 88 LEU C C 13 179.251 0.000 . . . . . . . 88 LEU C . 54014 2 307 . 1 . 1 88 88 LEU CA C 13 56.112 0.000 . . . . . . . 88 LEU CA . 54014 2 308 . 1 . 1 88 88 LEU CB C 13 42.222 0.000 . . . . . . . 88 LEU CB . 54014 2 309 . 1 . 1 88 88 LEU N N 15 120.368 0.000 . . . . . . . 88 LEU N . 54014 2 310 . 1 . 1 89 89 ILE H H 1 7.670 0.000 . . . . . . . 89 ILE H . 54014 2 311 . 1 . 1 89 89 ILE C C 13 178.043 0.000 . . . . . . . 89 ILE C . 54014 2 312 . 1 . 1 89 89 ILE CA C 13 62.722 0.000 . . . . . . . 89 ILE CA . 54014 2 313 . 1 . 1 89 89 ILE CB C 13 38.213 0.000 . . . . . . . 89 ILE CB . 54014 2 314 . 1 . 1 89 89 ILE N N 15 117.795 0.000 . . . . . . . 89 ILE N . 54014 2 315 . 1 . 1 90 90 HIS H H 1 7.880 0.000 . . . . . . . 90 HIS H . 54014 2 316 . 1 . 1 90 90 HIS C C 13 177.173 0.000 . . . . . . . 90 HIS C . 54014 2 317 . 1 . 1 90 90 HIS CA C 13 57.192 0.000 . . . . . . . 90 HIS CA . 54014 2 318 . 1 . 1 90 90 HIS CB C 13 30.171 0.000 . . . . . . . 90 HIS CB . 54014 2 319 . 1 . 1 90 90 HIS N N 15 118.856 0.000 . . . . . . . 90 HIS N . 54014 2 320 . 1 . 1 91 91 GLU H H 1 8.040 0.000 . . . . . . . 91 GLU H . 54014 2 321 . 1 . 1 91 91 GLU C C 13 177.957 0.000 . . . . . . . 91 GLU C . 54014 2 322 . 1 . 1 91 91 GLU CA C 13 57.296 0.000 . . . . . . . 91 GLU CA . 54014 2 323 . 1 . 1 91 91 GLU CB C 13 30.033 0.000 . . . . . . . 91 GLU CB . 54014 2 324 . 1 . 1 91 91 GLU N N 15 118.697 0.000 . . . . . . . 91 GLU N . 54014 2 325 . 1 . 1 92 92 HIS H H 1 8.010 0.000 . . . . . . . 92 HIS H . 54014 2 326 . 1 . 1 92 92 HIS C C 13 176.699 0.010 . . . . . . . 92 HIS C . 54014 2 327 . 1 . 1 92 92 HIS CA C 13 56.363 0.000 . . . . . . . 92 HIS CA . 54014 2 328 . 1 . 1 92 92 HIS CB C 13 26.809 0.010 . . . . . . . 92 HIS CB . 54014 2 329 . 1 . 1 92 92 HIS N N 15 117.222 0.000 . . . . . . . 92 HIS N . 54014 2 330 . 1 . 1 95 95 ILE H H 1 8.028 0.000 . . . . . . . 95 ILE H . 54014 2 331 . 1 . 1 95 95 ILE C C 13 178.546 0.000 . . . . . . . 95 ILE C . 54014 2 332 . 1 . 1 95 95 ILE CA C 13 63.179 0.000 . . . . . . . 95 ILE CA . 54014 2 333 . 1 . 1 95 95 ILE CB C 13 38.244 0.000 . . . . . . . 95 ILE CB . 54014 2 334 . 1 . 1 95 95 ILE N N 15 121.454 0.000 . . . . . . . 95 ILE N . 54014 2 335 . 1 . 1 96 96 THR H H 1 7.799 0.000 . . . . . . . 96 THR H . 54014 2 336 . 1 . 1 96 96 THR C C 13 177.303 0.000 . . . . . . . 96 THR C . 54014 2 337 . 1 . 1 96 96 THR CA C 13 64.369 0.000 . . . . . . . 96 THR CA . 54014 2 338 . 1 . 1 96 96 THR CB C 13 68.717 0.000 . . . . . . . 96 THR CB . 54014 2 339 . 1 . 1 96 96 THR N N 15 112.418 0.000 . . . . . . . 96 THR N . 54014 2 340 . 1 . 1 97 97 ASP H H 1 7.953 0.000 . . . . . . . 97 ASP H . 54014 2 341 . 1 . 1 97 97 ASP C C 13 178.932 0.000 . . . . . . . 97 ASP C . 54014 2 342 . 1 . 1 97 97 ASP CA C 13 56.142 0.000 . . . . . . . 97 ASP CA . 54014 2 343 . 1 . 1 97 97 ASP CB C 13 40.801 0.000 . . . . . . . 97 ASP CB . 54014 2 344 . 1 . 1 97 97 ASP N N 15 120.692 0.000 . . . . . . . 97 ASP N . 54014 2 345 . 1 . 1 98 98 ARG H H 1 7.768 0.000 . . . . . . . 98 ARG H . 54014 2 346 . 1 . 1 98 98 ARG C C 13 178.622 0.000 . . . . . . . 98 ARG C . 54014 2 347 . 1 . 1 98 98 ARG CA C 13 57.121 0.000 . . . . . . . 98 ARG CA . 54014 2 348 . 1 . 1 98 98 ARG CB C 13 30.925 0.000 . . . . . . . 98 ARG CB . 54014 2 349 . 1 . 1 98 98 ARG N N 15 117.516 0.000 . . . . . . . 98 ARG N . 54014 2 350 . 1 . 1 99 99 ILE H H 1 7.601 0.000 . . . . . . . 99 ILE H . 54014 2 351 . 1 . 1 99 99 ILE C C 13 177.855 0.000 . . . . . . . 99 ILE C . 54014 2 352 . 1 . 1 99 99 ILE CA C 13 61.978 0.000 . . . . . . . 99 ILE CA . 54014 2 353 . 1 . 1 99 99 ILE CB C 13 38.281 0.000 . . . . . . . 99 ILE CB . 54014 2 354 . 1 . 1 99 99 ILE N N 15 117.196 0.000 . . . . . . . 99 ILE N . 54014 2 355 . 1 . 1 100 100 GLU H H 1 8.048 0.000 . . . . . . . 100 GLU H . 54014 2 356 . 1 . 1 100 100 GLU C C 13 178.478 0.000 . . . . . . . 100 GLU C . 54014 2 357 . 1 . 1 100 100 GLU CA C 13 58.323 0.000 . . . . . . . 100 GLU CA . 54014 2 358 . 1 . 1 100 100 GLU CB C 13 30.229 0.000 . . . . . . . 100 GLU CB . 54014 2 359 . 1 . 1 100 100 GLU N N 15 122.151 0.000 . . . . . . . 100 GLU N . 54014 2 360 . 1 . 1 101 101 ASN H H 1 7.933 0.000 . . . . . . . 101 ASN H . 54014 2 361 . 1 . 1 101 101 ASN C C 13 176.985 0.000 . . . . . . . 101 ASN C . 54014 2 362 . 1 . 1 101 101 ASN CA C 13 53.494 0.000 . . . . . . . 101 ASN CA . 54014 2 363 . 1 . 1 101 101 ASN CB C 13 39.182 0.000 . . . . . . . 101 ASN CB . 54014 2 364 . 1 . 1 101 101 ASN N N 15 115.172 0.000 . . . . . . . 101 ASN N . 54014 2 365 . 1 . 1 102 102 ILE H H 1 7.747 0.000 . . . . . . . 102 ILE H . 54014 2 366 . 1 . 1 102 102 ILE C C 13 177.270 0.000 . . . . . . . 102 ILE C . 54014 2 367 . 1 . 1 102 102 ILE CA C 13 62.423 0.000 . . . . . . . 102 ILE CA . 54014 2 368 . 1 . 1 102 102 ILE CB C 13 38.477 0.000 . . . . . . . 102 ILE CB . 54014 2 369 . 1 . 1 102 102 ILE N N 15 119.882 0.000 . . . . . . . 102 ILE N . 54014 2 370 . 1 . 1 105 105 LEU H H 1 8.023 0.010 . . . . . . . 105 LEU H . 54014 2 371 . 1 . 1 105 105 LEU C C 13 179.588 0.000 . . . . . . . 105 LEU C . 54014 2 372 . 1 . 1 105 105 LEU CA C 13 57.751 0.000 . . . . . . . 105 LEU CA . 54014 2 373 . 1 . 1 105 105 LEU CB C 13 42.174 0.000 . . . . . . . 105 LEU CB . 54014 2 374 . 1 . 1 105 105 LEU N N 15 121.576 0.000 . . . . . . . 105 LEU N . 54014 2 375 . 1 . 1 106 106 GLY H H 1 8.393 0.000 . . . . . . . 106 GLY H . 54014 2 376 . 1 . 1 106 106 GLY C C 13 176.521 0.000 . . . . . . . 106 GLY C . 54014 2 377 . 1 . 1 106 106 GLY CA C 13 47.441 0.000 . . . . . . . 106 GLY CA . 54014 2 378 . 1 . 1 106 106 GLY N N 15 106.036 0.000 . . . . . . . 106 GLY N . 54014 2 379 . 1 . 1 107 107 PHE H H 1 7.950 0.000 . . . . . . . 107 PHE H . 54014 2 380 . 1 . 1 107 107 PHE C C 13 178.618 0.000 . . . . . . . 107 PHE C . 54014 2 381 . 1 . 1 107 107 PHE CA C 13 60.792 0.000 . . . . . . . 107 PHE CA . 54014 2 382 . 1 . 1 107 107 PHE CB C 13 38.897 0.000 . . . . . . . 107 PHE CB . 54014 2 383 . 1 . 1 107 107 PHE N N 15 120.673 0.000 . . . . . . . 107 PHE N . 54014 2 384 . 1 . 1 108 108 PHE H H 1 8.013 0.000 . . . . . . . 108 PHE H . 54014 2 385 . 1 . 1 108 108 PHE C C 13 178.908 0.000 . . . . . . . 108 PHE C . 54014 2 386 . 1 . 1 108 108 PHE CA C 13 60.936 0.000 . . . . . . . 108 PHE CA . 54014 2 387 . 1 . 1 108 108 PHE CB C 13 39.408 0.000 . . . . . . . 108 PHE CB . 54014 2 388 . 1 . 1 108 108 PHE N N 15 119.496 0.000 . . . . . . . 108 PHE N . 54014 2 389 . 1 . 1 109 109 ILE H H 1 8.023 0.000 . . . . . . . 109 ILE H . 54014 2 390 . 1 . 1 109 109 ILE C C 13 178.879 0.000 . . . . . . . 109 ILE C . 54014 2 391 . 1 . 1 109 109 ILE CA C 13 64.243 0.000 . . . . . . . 109 ILE CA . 54014 2 392 . 1 . 1 109 109 ILE CB C 13 37.632 0.000 . . . . . . . 109 ILE CB . 54014 2 393 . 1 . 1 109 109 ILE N N 15 118.217 0.000 . . . . . . . 109 ILE N . 54014 2 394 . 1 . 1 110 110 TYR H H 1 8.181 0.000 . . . . . . . 110 TYR H . 54014 2 395 . 1 . 1 110 110 TYR C C 13 179.594 0.000 . . . . . . . 110 TYR C . 54014 2 396 . 1 . 1 110 110 TYR CA C 13 61.847 0.000 . . . . . . . 110 TYR CA . 54014 2 397 . 1 . 1 110 110 TYR CB C 13 38.322 0.000 . . . . . . . 110 TYR CB . 54014 2 398 . 1 . 1 110 110 TYR N N 15 120.338 0.000 . . . . . . . 110 TYR N . 54014 2 399 . 1 . 1 111 111 GLU H H 1 8.181 0.000 . . . . . . . 111 GLU H . 54014 2 400 . 1 . 1 111 111 GLU C C 13 172.204 0.000 . . . . . . . 111 GLU C . 54014 2 401 . 1 . 1 111 111 GLU CA C 13 59.124 0.000 . . . . . . . 111 GLU CA . 54014 2 402 . 1 . 1 111 111 GLU CB C 13 29.521 0.000 . . . . . . . 111 GLU CB . 54014 2 403 . 1 . 1 111 111 GLU N N 15 118.920 0.000 . . . . . . . 111 GLU N . 54014 2 404 . 1 . 1 112 112 LEU H H 1 7.761 0.000 . . . . . . . 112 LEU H . 54014 2 405 . 1 . 1 112 112 LEU C C 13 180.106 0.000 . . . . . . . 112 LEU C . 54014 2 406 . 1 . 1 112 112 LEU CA C 13 57.423 0.000 . . . . . . . 112 LEU CA . 54014 2 407 . 1 . 1 112 112 LEU CB C 13 42.695 0.000 . . . . . . . 112 LEU CB . 54014 2 408 . 1 . 1 112 112 LEU N N 15 119.648 0.000 . . . . . . . 112 LEU N . 54014 2 409 . 1 . 1 113 113 CYS H H 1 7.773 0.000 . . . . . . . 113 CYS H . 54014 2 410 . 1 . 1 113 113 CYS C C 13 177.020 0.000 . . . . . . . 113 CYS C . 54014 2 411 . 1 . 1 113 113 CYS CA C 13 61.047 0.000 . . . . . . . 113 CYS CA . 54014 2 412 . 1 . 1 113 113 CYS CB C 13 28.135 0.000 . . . . . . . 113 CYS CB . 54014 2 413 . 1 . 1 113 113 CYS N N 15 113.568 0.000 . . . . . . . 113 CYS N . 54014 2 414 . 1 . 1 114 114 HIS H H 1 7.916 0.000 . . . . . . . 114 HIS H . 54014 2 415 . 1 . 1 114 114 HIS C C 13 176.417 0.000 . . . . . . . 114 HIS C . 54014 2 416 . 1 . 1 114 114 HIS CA C 13 57.426 0.000 . . . . . . . 114 HIS CA . 54014 2 417 . 1 . 1 114 114 HIS CB C 13 29.112 0.000 . . . . . . . 114 HIS CB . 54014 2 418 . 1 . 1 114 114 HIS N N 15 117.697 0.000 . . . . . . . 114 HIS N . 54014 2 419 . 1 . 1 115 115 ASP H H 1 8.142 0.000 . . . . . . . 115 ASP H . 54014 2 420 . 1 . 1 115 115 ASP C C 13 177.830 0.000 . . . . . . . 115 ASP C . 54014 2 421 . 1 . 1 115 115 ASP CA C 13 54.627 0.000 . . . . . . . 115 ASP CA . 54014 2 422 . 1 . 1 115 115 ASP CB C 13 40.884 0.000 . . . . . . . 115 ASP CB . 54014 2 423 . 1 . 1 115 115 ASP N N 15 120.148 0.000 . . . . . . . 115 ASP N . 54014 2 424 . 1 . 1 116 116 LYS H H 1 7.852 0.000 . . . . . . . 116 LYS H . 54014 2 425 . 1 . 1 116 116 LYS C C 13 178.410 0.000 . . . . . . . 116 LYS C . 54014 2 426 . 1 . 1 116 116 LYS CA C 13 56.740 0.000 . . . . . . . 116 LYS CA . 54014 2 427 . 1 . 1 116 116 LYS CB C 13 32.702 0.000 . . . . . . . 116 LYS CB . 54014 2 428 . 1 . 1 116 116 LYS N N 15 120.406 0.000 . . . . . . . 116 LYS N . 54014 2 429 . 1 . 1 117 117 GLU H H 1 8.316 0.000 . . . . . . . 117 GLU H . 54014 2 430 . 1 . 1 117 117 GLU C C 13 178.451 0.000 . . . . . . . 117 GLU C . 54014 2 431 . 1 . 1 117 117 GLU CA C 13 57.422 0.000 . . . . . . . 117 GLU CA . 54014 2 432 . 1 . 1 117 117 GLU CB C 13 29.963 0.000 . . . . . . . 117 GLU CB . 54014 2 433 . 1 . 1 117 117 GLU N N 15 120.014 0.000 . . . . . . . 117 GLU N . 54014 2 434 . 1 . 1 118 118 THR H H 1 7.805 0.000 . . . . . . . 118 THR H . 54014 2 435 . 1 . 1 118 118 THR C C 13 175.779 0.000 . . . . . . . 118 THR C . 54014 2 436 . 1 . 1 118 118 THR CA C 13 62.717 0.000 . . . . . . . 118 THR CA . 54014 2 437 . 1 . 1 118 118 THR CB C 13 69.712 0.000 . . . . . . . 118 THR CB . 54014 2 438 . 1 . 1 118 118 THR N N 15 113.414 0.000 . . . . . . . 118 THR N . 54014 2 439 . 1 . 1 119 119 TYR H H 1 7.816 0.000 . . . . . . . 119 TYR H . 54014 2 440 . 1 . 1 119 119 TYR C C 13 176.603 0.000 . . . . . . . 119 TYR C . 54014 2 441 . 1 . 1 119 119 TYR CA C 13 58.145 0.000 . . . . . . . 119 TYR CA . 54014 2 442 . 1 . 1 119 119 TYR CB C 13 38.817 0.000 . . . . . . . 119 TYR CB . 54014 2 443 . 1 . 1 119 119 TYR N N 15 121.094 0.000 . . . . . . . 119 TYR N . 54014 2 444 . 1 . 1 120 120 LYS H H 1 7.730 0.000 . . . . . . . 120 LYS H . 54014 2 445 . 1 . 1 120 120 LYS C C 13 176.725 0.000 . . . . . . . 120 LYS C . 54014 2 446 . 1 . 1 120 120 LYS CA C 13 56.154 0.000 . . . . . . . 120 LYS CA . 54014 2 447 . 1 . 1 120 120 LYS CB C 13 33.301 0.000 . . . . . . . 120 LYS CB . 54014 2 448 . 1 . 1 120 120 LYS N N 15 121.595 0.000 . . . . . . . 120 LYS N . 54014 2 449 . 1 . 1 121 121 LEU H H 1 7.574 0.000 . . . . . . . 121 LEU H . 54014 2 450 . 1 . 1 121 121 LEU C C 13 175.903 0.000 . . . . . . . 121 LEU C . 54014 2 451 . 1 . 1 121 121 LEU CA C 13 56.881 0.000 . . . . . . . 121 LEU CA . 54014 2 452 . 1 . 1 121 121 LEU CB C 13 43.439 0.000 . . . . . . . 121 LEU CB . 54014 2 453 . 1 . 1 121 121 LEU N N 15 128.504 0.000 . . . . . . . 121 LEU N . 54014 2 stop_ save_