data_26966 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26966 _Entry.Title ; Backbone 1H, 13C, 15N backbone assignment of the human Heat Labile Enterotoxin (hLTB) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-12-07 _Entry.Accession_date 2016-12-07 _Entry.Last_release_date 2016-12-07 _Entry.Original_release_date 2016-12-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Daniel Hatlem . . . . 26966 2 Julie Heggelund . E. . . 26966 3 Daniel Burschowsky . . . . 26966 4 Ute Krengel . . . . 26966 5 'Per Eugen' Kristiansen . . . . 26966 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Oslo' . 26966 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26966 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 256 26966 '15N chemical shifts' 93 26966 '1H chemical shifts' 93 26966 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 . . 2017-03-31 . original BMRB . 26966 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26966 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s12104-017-9728-9 _Citation.PubMed_ID 28243889 _Citation.Full_citation . _Citation.Title ; (1)H, (13)C, (15)N backbone assignment of the human heat-labile enterotoxin B-pentamer and chemical shift mapping of neolactotetraose binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 99 _Citation.Page_last 9104 _Citation.Year 2017 _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 Daniel Hatlem . . . . 26966 1 2 Julie Heggelund . E. . . 26966 1 3 Daniel Burschowsky . . . . 26966 1 4 Ute Krengel . . . . 26966 1 5 'Per Eugen' Kristiansen . . . . 26966 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ETEC 26966 1 LTB 26966 1 'molecular recognition' 26966 1 neolactotetraose 26966 1 'protein-carbohydrate interactions' 26966 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26966 _Assembly.ID 1 _Assembly.Name hLTB _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 58511.9 _Assembly.Enzyme_commission_number . _Assembly.Details 'human Heat Labile Enterotoxin B-pentamer' _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 'hLTB subunit, chain 1' 1 $human_Heat_Labile_Enterotoxin_B-subunit A . yes native no no 1 . 'B-pentamer subunit' 26966 1 2 'hLTB subunit, chain 2' 1 $human_Heat_Labile_Enterotoxin_B-subunit B . yes native no no 1 . 'B-pentamer subunit' 26966 1 3 'hLTB subunit, chain 3' 1 $human_Heat_Labile_Enterotoxin_B-subunit C . yes native no no 1 . 'B-pentamer subunit' 26966 1 4 'hLTB subunit, chain 4' 1 $human_Heat_Labile_Enterotoxin_B-subunit D . yes native no no 1 . 'B-pentamer subunit' 26966 1 5 'hLTB subunit, chain 5' 1 $human_Heat_Labile_Enterotoxin_B-subunit E . yes native no no 1 . 'B-pentamer subunit' 26966 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 86 86 SG . . . . . . . . . . 26966 1 2 disulfide single . 2 . 1 CYS 9 9 SG . 2 . 1 CYS 86 86 SG . . . . . . . . . . 26966 1 3 disulfide single . 3 . 1 CYS 9 9 SG . 3 . 1 CYS 86 86 SG . . . . . . . . . . 26966 1 4 disulfide single . 4 . 1 CYS 9 9 SG . 4 . 1 CYS 86 86 SG . . . . . . . . . . 26966 1 5 disulfide single . 5 . 1 CYS 9 9 SG . 5 . 1 CYS 86 86 SG . . . . . . . . . . 26966 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Responsible for docking and inducing endocytosis of enterotoxin complex to epithelial cells' 26966 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_human_Heat_Labile_Enterotoxin_B-subunit _Entity.Sf_category entity _Entity.Sf_framecode human_Heat_Labile_Enterotoxin_B-subunit _Entity.Entry_ID 26966 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name human_Heat_Labile_Enterotoxin_B-subunit _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 ; APQSITELCSEYHNTQIYTI NDKILSYTESMAGKREMVII TFKSGATFQVEVPGSQHIDS QKKAIERMKDTLRITYLTET KIDKLCVWNNKTPNSIAAIS MEN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 103 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11702.38 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Bacterial enterotoxin' 26966 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 26966 1 2 . PRO . 26966 1 3 . GLN . 26966 1 4 . SER . 26966 1 5 . ILE . 26966 1 6 . THR . 26966 1 7 . GLU . 26966 1 8 . LEU . 26966 1 9 . CYS . 26966 1 10 . SER . 26966 1 11 . GLU . 26966 1 12 . TYR . 26966 1 13 . HIS . 26966 1 14 . ASN . 26966 1 15 . THR . 26966 1 16 . GLN . 26966 1 17 . ILE . 26966 1 18 . TYR . 26966 1 19 . THR . 26966 1 20 . ILE . 26966 1 21 . ASN . 26966 1 22 . ASP . 26966 1 23 . LYS . 26966 1 24 . ILE . 26966 1 25 . LEU . 26966 1 26 . SER . 26966 1 27 . TYR . 26966 1 28 . THR . 26966 1 29 . GLU . 26966 1 30 . SER . 26966 1 31 . MET . 26966 1 32 . ALA . 26966 1 33 . GLY . 26966 1 34 . LYS . 26966 1 35 . ARG . 26966 1 36 . GLU . 26966 1 37 . MET . 26966 1 38 . VAL . 26966 1 39 . ILE . 26966 1 40 . ILE . 26966 1 41 . THR . 26966 1 42 . PHE . 26966 1 43 . LYS . 26966 1 44 . SER . 26966 1 45 . GLY . 26966 1 46 . ALA . 26966 1 47 . THR . 26966 1 48 . PHE . 26966 1 49 . GLN . 26966 1 50 . VAL . 26966 1 51 . GLU . 26966 1 52 . VAL . 26966 1 53 . PRO . 26966 1 54 . GLY . 26966 1 55 . SER . 26966 1 56 . GLN . 26966 1 57 . HIS . 26966 1 58 . ILE . 26966 1 59 . ASP . 26966 1 60 . SER . 26966 1 61 . GLN . 26966 1 62 . LYS . 26966 1 63 . LYS . 26966 1 64 . ALA . 26966 1 65 . ILE . 26966 1 66 . GLU . 26966 1 67 . ARG . 26966 1 68 . MET . 26966 1 69 . LYS . 26966 1 70 . ASP . 26966 1 71 . THR . 26966 1 72 . LEU . 26966 1 73 . ARG . 26966 1 74 . ILE . 26966 1 75 . THR . 26966 1 76 . TYR . 26966 1 77 . LEU . 26966 1 78 . THR . 26966 1 79 . GLU . 26966 1 80 . THR . 26966 1 81 . LYS . 26966 1 82 . ILE . 26966 1 83 . ASP . 26966 1 84 . LYS . 26966 1 85 . LEU . 26966 1 86 . CYS . 26966 1 87 . VAL . 26966 1 88 . TRP . 26966 1 89 . ASN . 26966 1 90 . ASN . 26966 1 91 . LYS . 26966 1 92 . THR . 26966 1 93 . PRO . 26966 1 94 . ASN . 26966 1 95 . SER . 26966 1 96 . ILE . 26966 1 97 . ALA . 26966 1 98 . ALA . 26966 1 99 . ILE . 26966 1 100 . SER . 26966 1 101 . MET . 26966 1 102 . GLU . 26966 1 103 . ASN . 26966 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 . ALA 1 1 26966 1 . PRO 2 2 26966 1 . GLN 3 3 26966 1 . SER 4 4 26966 1 . ILE 5 5 26966 1 . THR 6 6 26966 1 . GLU 7 7 26966 1 . LEU 8 8 26966 1 . CYS 9 9 26966 1 . SER 10 10 26966 1 . GLU 11 11 26966 1 . TYR 12 12 26966 1 . HIS 13 13 26966 1 . ASN 14 14 26966 1 . THR 15 15 26966 1 . GLN 16 16 26966 1 . ILE 17 17 26966 1 . TYR 18 18 26966 1 . THR 19 19 26966 1 . ILE 20 20 26966 1 . ASN 21 21 26966 1 . ASP 22 22 26966 1 . LYS 23 23 26966 1 . ILE 24 24 26966 1 . LEU 25 25 26966 1 . SER 26 26 26966 1 . TYR 27 27 26966 1 . THR 28 28 26966 1 . GLU 29 29 26966 1 . SER 30 30 26966 1 . MET 31 31 26966 1 . ALA 32 32 26966 1 . GLY 33 33 26966 1 . LYS 34 34 26966 1 . ARG 35 35 26966 1 . GLU 36 36 26966 1 . MET 37 37 26966 1 . VAL 38 38 26966 1 . ILE 39 39 26966 1 . ILE 40 40 26966 1 . THR 41 41 26966 1 . PHE 42 42 26966 1 . LYS 43 43 26966 1 . SER 44 44 26966 1 . GLY 45 45 26966 1 . ALA 46 46 26966 1 . THR 47 47 26966 1 . PHE 48 48 26966 1 . GLN 49 49 26966 1 . VAL 50 50 26966 1 . GLU 51 51 26966 1 . VAL 52 52 26966 1 . PRO 53 53 26966 1 . GLY 54 54 26966 1 . SER 55 55 26966 1 . GLN 56 56 26966 1 . HIS 57 57 26966 1 . ILE 58 58 26966 1 . ASP 59 59 26966 1 . SER 60 60 26966 1 . GLN 61 61 26966 1 . LYS 62 62 26966 1 . LYS 63 63 26966 1 . ALA 64 64 26966 1 . ILE 65 65 26966 1 . GLU 66 66 26966 1 . ARG 67 67 26966 1 . MET 68 68 26966 1 . LYS 69 69 26966 1 . ASP 70 70 26966 1 . THR 71 71 26966 1 . LEU 72 72 26966 1 . ARG 73 73 26966 1 . ILE 74 74 26966 1 . THR 75 75 26966 1 . TYR 76 76 26966 1 . LEU 77 77 26966 1 . THR 78 78 26966 1 . GLU 79 79 26966 1 . THR 80 80 26966 1 . LYS 81 81 26966 1 . ILE 82 82 26966 1 . ASP 83 83 26966 1 . LYS 84 84 26966 1 . LEU 85 85 26966 1 . CYS 86 86 26966 1 . VAL 87 87 26966 1 . TRP 88 88 26966 1 . ASN 89 89 26966 1 . ASN 90 90 26966 1 . LYS 91 91 26966 1 . THR 92 92 26966 1 . PRO 93 93 26966 1 . ASN 94 94 26966 1 . SER 95 95 26966 1 . ILE 96 96 26966 1 . ALA 97 97 26966 1 . ALA 98 98 26966 1 . ILE 99 99 26966 1 . SER 100 100 26966 1 . MET 101 101 26966 1 . GLU 102 102 26966 1 . ASN 103 103 26966 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26966 _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 $human_Heat_Labile_Enterotoxin_B-subunit . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli 'Enterotoxigenic E. coli' . . . . . . . . . . eltB . 26966 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26966 _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 $human_Heat_Labile_Enterotoxin_B-subunit . 'recombinant technology' 'Vibrio sp. 60' . . . . . . . . . . . pMMB66EH . . . 26966 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26966 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Triply labeled protein for backbone assignment' _Sample.Aggregate_sample_number . _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 'human Heat Labile Enterotoxin B-subunit' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $human_Heat_Labile_Enterotoxin_B-subunit . . 1 . . mM . . . . 26966 1 2 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 26966 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 26966 1 4 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 26966 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26966 1 6 'potassium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 26966 1 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 26966 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 104 . mM 26966 1 pH 6.5 . pH 26966 1 pressure 1 . atm 26966 1 temperature 308.15 . K 26966 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26966 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26966 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26966 1 processing 26966 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 26966 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.4.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rochus Keller' . . 26966 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26966 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26966 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26966 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance II' . 600 . . . 26966 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26966 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26966 1 2 '3D TROSY-HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26966 1 3 '3D TROSY-HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26966 1 4 '3D TROSY-HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26966 1 5 '3D TROSY-HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26966 1 6 '3D TROSY-HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26966 1 7 '3D TROSY-HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26966 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26966 _Chem_shift_reference.ID 1 _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 0.251449530 . . . . . 26966 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 26966 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 26966 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26966 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details '2H isotope effect: amide protons, all 13C, backbone CA, backbone CB.' _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 TROSY-HSQC' . . . 26966 1 2 '3D TROSY-HNCO' . . . 26966 1 3 '3D TROSY-HN(CA)CO' . . . 26966 1 4 '3D TROSY-HNCA' . . . 26966 1 5 '3D TROSY-HN(CO)CA' . . . 26966 1 6 '3D TROSY-HNCACB' . . . 26966 1 7 '3D TROSY-HN(CO)CACB' . . . 26966 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 $TOPSPIN . . 26966 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 3 3 GLN H H 1 8.154 0.04 . 1 . . . . 3 Q H . 26966 1 2 . 1 1 3 3 GLN C C 13 174.601 0.7 . 1 . . . . 3 Q C . 26966 1 3 . 1 1 3 3 GLN CA C 13 54.354 0.7 . 1 . . . . 3 Q CA . 26966 1 4 . 1 1 3 3 GLN CB C 13 29.336 0.7 . 1 . . . . 3 Q CB . 26966 1 5 . 1 1 3 3 GLN N N 15 112.981 0.3 . 1 . . . . 3 Q N . 26966 1 6 . 1 1 4 4 SER H H 1 7.279 0.04 . 1 . . . . 4 S H . 26966 1 7 . 1 1 4 4 SER C C 13 174.571 0.7 . 1 . . . . 4 S C . 26966 1 8 . 1 1 4 4 SER CA C 13 55.924 0.7 . 1 . . . . 4 S CA . 26966 1 9 . 1 1 4 4 SER CB C 13 66.261 0.7 . 1 . . . . 4 S CB . 26966 1 10 . 1 1 4 4 SER N N 15 109.867 0.3 . 1 . . . . 4 S N . 26966 1 11 . 1 1 5 5 ILE H H 1 9.672 0.04 . 1 . . . . 5 I H . 26966 1 12 . 1 1 5 5 ILE C C 13 175.463 0.7 . 1 . . . . 5 I C . 26966 1 13 . 1 1 5 5 ILE CA C 13 63.952 0.7 . 1 . . . . 5 I CA . 26966 1 14 . 1 1 5 5 ILE CB C 13 36.608 0.7 . 1 . . . . 5 I CB . 26966 1 15 . 1 1 5 5 ILE N N 15 121.200 0.3 . 1 . . . . 5 I N . 26966 1 16 . 1 1 6 6 THR H H 1 7.386 0.04 . 1 . . . . 6 T H . 26966 1 17 . 1 1 6 6 THR CA C 13 65.874 0.7 . 1 . . . . 6 T CA . 26966 1 18 . 1 1 6 6 THR CB C 13 66.807 0.7 . 1 . . . . 6 T CB . 26966 1 19 . 1 1 6 6 THR N N 15 119.057 0.3 . 1 . . . . 6 T N . 26966 1 20 . 1 1 7 7 GLU H H 1 7.226 0.04 . 1 . . . . 7 E H . 26966 1 21 . 1 1 7 7 GLU C C 13 178.948 0.7 . 1 . . . . 7 E C . 26966 1 22 . 1 1 7 7 GLU CA C 13 58.513 0.7 . 1 . . . . 7 E CA . 26966 1 23 . 1 1 7 7 GLU CB C 13 29.325 0.7 . 1 . . . . 7 E CB . 26966 1 24 . 1 1 7 7 GLU N N 15 123.324 0.3 . 1 . . . . 7 E N . 26966 1 25 . 1 1 8 8 LEU H H 1 7.741 0.04 . 1 . . . . 8 L H . 26966 1 26 . 1 1 8 8 LEU C C 13 178.074 0.7 . 1 . . . . 8 L C . 26966 1 27 . 1 1 8 8 LEU CA C 13 58.206 0.7 . 1 . . . . 8 L CA . 26966 1 28 . 1 1 8 8 LEU CB C 13 41.979 0.7 . 1 . . . . 8 L CB . 26966 1 29 . 1 1 8 8 LEU N N 15 120.014 0.3 . 1 . . . . 8 L N . 26966 1 30 . 1 1 9 9 CYS H H 1 8.267 0.04 . 1 . . . . 9 C H . 26966 1 31 . 1 1 9 9 CYS C C 13 176.569 0.7 . 1 . . . . 9 C C . 26966 1 32 . 1 1 9 9 CYS CA C 13 57.957 0.7 . 1 . . . . 9 C CA . 26966 1 33 . 1 1 9 9 CYS CB C 13 38.551 0.7 . 1 . . . . 9 C CB . 26966 1 34 . 1 1 9 9 CYS N N 15 117.750 0.3 . 1 . . . . 9 C N . 26966 1 35 . 1 1 10 10 SER H H 1 7.325 0.04 . 1 . . . . 10 S H . 26966 1 36 . 1 1 10 10 SER CA C 13 59.666 0.7 . 1 . . . . 10 S CA . 26966 1 37 . 1 1 10 10 SER CB C 13 62.936 0.7 . 1 . . . . 10 S CB . 26966 1 38 . 1 1 10 10 SER N N 15 110.818 0.3 . 1 . . . . 10 S N . 26966 1 39 . 1 1 11 11 GLU H H 1 7.343 0.04 . 1 . . . . 11 E H . 26966 1 40 . 1 1 11 11 GLU C C 13 175.222 0.7 . 1 . . . . 11 E C . 26966 1 41 . 1 1 11 11 GLU CA C 13 57.043 0.7 . 1 . . . . 11 E CA . 26966 1 42 . 1 1 11 11 GLU CB C 13 28.356 0.7 . 1 . . . . 11 E CB . 26966 1 43 . 1 1 11 11 GLU N N 15 119.867 0.3 . 1 . . . . 11 E N . 26966 1 44 . 1 1 12 12 TYR H H 1 7.049 0.04 . 1 . . . . 12 Y H . 26966 1 45 . 1 1 12 12 TYR C C 13 174.794 0.7 . 1 . . . . 12 Y C . 26966 1 46 . 1 1 12 12 TYR CA C 13 57.878 0.7 . 1 . . . . 12 Y CA . 26966 1 47 . 1 1 12 12 TYR CB C 13 40.739 0.7 . 1 . . . . 12 Y CB . 26966 1 48 . 1 1 12 12 TYR N N 15 117.661 0.3 . 1 . . . . 12 Y N . 26966 1 49 . 1 1 14 14 ASN H H 1 8.812 0.04 . 1 . . . . 14 N H . 26966 1 50 . 1 1 14 14 ASN CA C 13 54.160 0.7 . 1 . . . . 14 N CA . 26966 1 51 . 1 1 14 14 ASN CB C 13 36.670 0.7 . 1 . . . . 14 N CB . 26966 1 52 . 1 1 14 14 ASN N N 15 115.275 0.3 . 1 . . . . 14 N N . 26966 1 53 . 1 1 15 15 THR H H 1 7.339 0.04 . 1 . . . . 15 T H . 26966 1 54 . 1 1 15 15 THR C C 13 175.721 0.7 . 1 . . . . 15 T C . 26966 1 55 . 1 1 15 15 THR CA C 13 57.961 0.7 . 1 . . . . 15 T CA . 26966 1 56 . 1 1 15 15 THR CB C 13 72.007 0.7 . 1 . . . . 15 T CB . 26966 1 57 . 1 1 15 15 THR N N 15 104.678 0.3 . 1 . . . . 15 T N . 26966 1 58 . 1 1 16 16 GLN H H 1 8.727 0.04 . 1 . . . . 16 Q H . 26966 1 59 . 1 1 16 16 GLN C C 13 173.706 0.7 . 1 . . . . 16 Q C . 26966 1 60 . 1 1 16 16 GLN CA C 13 54.135 0.7 . 1 . . . . 16 Q CA . 26966 1 61 . 1 1 16 16 GLN CB C 13 32.679 0.7 . 1 . . . . 16 Q CB . 26966 1 62 . 1 1 16 16 GLN N N 15 117.382 0.3 . 1 . . . . 16 Q N . 26966 1 63 . 1 1 17 17 ILE H H 1 8.290 0.04 . 1 . . . . 17 I H . 26966 1 64 . 1 1 17 17 ILE C C 13 176.562 0.7 . 1 . . . . 17 I C . 26966 1 65 . 1 1 17 17 ILE CA C 13 57.003 0.7 . 1 . . . . 17 I CA . 26966 1 66 . 1 1 17 17 ILE CB C 13 37.024 0.7 . 1 . . . . 17 I CB . 26966 1 67 . 1 1 17 17 ILE N N 15 124.068 0.3 . 1 . . . . 17 I N . 26966 1 68 . 1 1 18 18 TYR H H 1 9.090 0.04 . 1 . . . . 18 Y H . 26966 1 69 . 1 1 18 18 TYR C C 13 175.524 0.7 . 1 . . . . 18 Y C . 26966 1 70 . 1 1 18 18 TYR CA C 13 57.003 0.7 . 1 . . . . 18 Y CA . 26966 1 71 . 1 1 18 18 TYR CB C 13 40.812 0.7 . 1 . . . . 18 Y CB . 26966 1 72 . 1 1 18 18 TYR N N 15 127.389 0.3 . 1 . . . . 18 Y N . 26966 1 73 . 1 1 19 19 THR H H 1 8.813 0.04 . 1 . . . . 19 T H . 26966 1 74 . 1 1 19 19 THR CA C 13 62.781 0.7 . 1 . . . . 19 T CA . 26966 1 75 . 1 1 19 19 THR CB C 13 67.644 0.7 . 1 . . . . 19 T CB . 26966 1 76 . 1 1 19 19 THR N N 15 121.196 0.3 . 1 . . . . 19 T N . 26966 1 77 . 1 1 20 20 ILE H H 1 8.599 0.04 . 1 . . . . 20 I H . 26966 1 78 . 1 1 20 20 ILE C C 13 175.916 0.7 . 1 . . . . 20 I C . 26966 1 79 . 1 1 20 20 ILE CA C 13 59.189 0.7 . 1 . . . . 20 I CA . 26966 1 80 . 1 1 20 20 ILE CB C 13 36.026 0.7 . 1 . . . . 20 I CB . 26966 1 81 . 1 1 20 20 ILE N N 15 130.318 0.3 . 1 . . . . 20 I N . 26966 1 82 . 1 1 21 21 ASN H H 1 8.419 0.04 . 1 . . . . 21 N H . 26966 1 83 . 1 1 21 21 ASN C C 13 173.881 0.7 . 1 . . . . 21 N C . 26966 1 84 . 1 1 21 21 ASN CA C 13 53.499 0.7 . 1 . . . . 21 N CA . 26966 1 85 . 1 1 21 21 ASN CB C 13 36.697 0.7 . 1 . . . . 21 N CB . 26966 1 86 . 1 1 21 21 ASN N N 15 120.100 0.3 . 1 . . . . 21 N N . 26966 1 87 . 1 1 22 22 ASP H H 1 8.153 0.04 . 1 . . . . 22 D H . 26966 1 88 . 1 1 22 22 ASP C C 13 175.275 0.7 . 1 . . . . 22 D C . 26966 1 89 . 1 1 22 22 ASP CA C 13 52.729 0.7 . 1 . . . . 22 D CA . 26966 1 90 . 1 1 22 22 ASP CB C 13 43.014 0.7 . 1 . . . . 22 D CB . 26966 1 91 . 1 1 22 22 ASP N N 15 114.455 0.3 . 1 . . . . 22 D N . 26966 1 92 . 1 1 23 23 LYS H H 1 8.678 0.04 . 1 . . . . 23 K H . 26966 1 93 . 1 1 23 23 LYS C C 13 174.962 0.7 . 1 . . . . 23 K C . 26966 1 94 . 1 1 23 23 LYS CA C 13 53.937 0.7 . 1 . . . . 23 K CA . 26966 1 95 . 1 1 23 23 LYS CB C 13 32.305 0.7 . 1 . . . . 23 K CB . 26966 1 96 . 1 1 23 23 LYS N N 15 120.841 0.3 . 1 . . . . 23 K N . 26966 1 97 . 1 1 24 24 ILE H H 1 9.726 0.04 . 1 . . . . 24 I H . 26966 1 98 . 1 1 24 24 ILE C C 13 176.542 0.7 . 1 . . . . 24 I C . 26966 1 99 . 1 1 24 24 ILE CA C 13 62.928 0.7 . 1 . . . . 24 I CA . 26966 1 100 . 1 1 24 24 ILE CB C 13 38.775 0.7 . 1 . . . . 24 I CB . 26966 1 101 . 1 1 24 24 ILE N N 15 122.390 0.3 . 1 . . . . 24 I N . 26966 1 102 . 1 1 25 25 LEU H H 1 8.496 0.04 . 1 . . . . 25 L H . 26966 1 103 . 1 1 25 25 LEU C C 13 174.840 0.7 . 1 . . . . 25 L C . 26966 1 104 . 1 1 25 25 LEU CA C 13 56.610 0.7 . 1 . . . . 25 L CA . 26966 1 105 . 1 1 25 25 LEU CB C 13 41.731 0.7 . 1 . . . . 25 L CB . 26966 1 106 . 1 1 25 25 LEU N N 15 129.588 0.3 . 1 . . . . 25 L N . 26966 1 107 . 1 1 26 26 SER H H 1 7.337 0.04 . 1 . . . . 26 S H . 26966 1 108 . 1 1 26 26 SER C C 13 170.554 0.7 . 1 . . . . 26 S C . 26966 1 109 . 1 1 26 26 SER CA C 13 55.758 0.7 . 1 . . . . 26 S CA . 26966 1 110 . 1 1 26 26 SER CB C 13 66.612 0.7 . 1 . . . . 26 S CB . 26966 1 111 . 1 1 26 26 SER N N 15 110.523 0.3 . 1 . . . . 26 S N . 26966 1 112 . 1 1 27 27 TYR H H 1 8.272 0.04 . 1 . . . . 27 Y H . 26966 1 113 . 1 1 27 27 TYR C C 13 172.920 0.7 . 1 . . . . 27 Y C . 26966 1 114 . 1 1 27 27 TYR CA C 13 56.200 0.7 . 1 . . . . 27 Y CA . 26966 1 115 . 1 1 27 27 TYR CB C 13 41.287 0.7 . 1 . . . . 27 Y CB . 26966 1 116 . 1 1 27 27 TYR N N 15 125.779 0.3 . 1 . . . . 27 Y N . 26966 1 117 . 1 1 28 28 THR H H 1 8.115 0.04 . 1 . . . . 28 T H . 26966 1 118 . 1 1 28 28 THR C C 13 171.359 0.7 . 1 . . . . 28 T C . 26966 1 119 . 1 1 28 28 THR CA C 13 60.594 0.7 . 1 . . . . 28 T CA . 26966 1 120 . 1 1 28 28 THR CB C 13 70.051 0.7 . 1 . . . . 28 T CB . 26966 1 121 . 1 1 28 28 THR N N 15 124.080 0.3 . 1 . . . . 28 T N . 26966 1 122 . 1 1 29 29 GLU H H 1 8.685 0.04 . 1 . . . . 29 E H . 26966 1 123 . 1 1 29 29 GLU C C 13 174.072 0.7 . 1 . . . . 29 E C . 26966 1 124 . 1 1 29 29 GLU CA C 13 54.161 0.7 . 1 . . . . 29 E CA . 26966 1 125 . 1 1 29 29 GLU CB C 13 33.512 0.7 . 1 . . . . 29 E CB . 26966 1 126 . 1 1 29 29 GLU N N 15 127.182 0.3 . 1 . . . . 29 E N . 26966 1 127 . 1 1 30 30 SER H H 1 8.208 0.04 . 1 . . . . 30 S H . 26966 1 128 . 1 1 30 30 SER C C 13 179.720 0.7 . 1 . . . . 30 S C . 26966 1 129 . 1 1 30 30 SER CA C 13 54.660 0.7 . 1 . . . . 30 S CA . 26966 1 130 . 1 1 30 30 SER CB C 13 64.266 0.7 . 1 . . . . 30 S CB . 26966 1 131 . 1 1 30 30 SER N N 15 118.773 0.3 . 1 . . . . 30 S N . 26966 1 132 . 1 1 31 31 MET H H 1 8.954 0.04 . 1 . . . . 31 M H . 26966 1 133 . 1 1 31 31 MET CA C 13 53.475 0.7 . 1 . . . . 31 M CA . 26966 1 134 . 1 1 31 31 MET CB C 13 33.761 0.7 . 1 . . . . 31 M CB . 26966 1 135 . 1 1 31 31 MET N N 15 123.586 0.3 . 1 . . . . 31 M N . 26966 1 136 . 1 1 32 32 ALA H H 1 7.703 0.04 . 1 . . . . 32 A H . 26966 1 137 . 1 1 32 32 ALA C C 13 177.131 0.7 . 1 . . . . 32 A C . 26966 1 138 . 1 1 32 32 ALA CA C 13 52.353 0.7 . 1 . . . . 32 A CA . 26966 1 139 . 1 1 32 32 ALA CB C 13 17.044 0.7 . 1 . . . . 32 A CB . 26966 1 140 . 1 1 32 32 ALA N N 15 127.523 0.3 . 1 . . . . 32 A N . 26966 1 141 . 1 1 33 33 GLY H H 1 8.439 0.04 . 1 . . . . 33 G H . 26966 1 142 . 1 1 33 33 GLY C C 13 176.481 0.7 . 1 . . . . 33 G C . 26966 1 143 . 1 1 33 33 GLY CA C 13 46.752 0.7 . 1 . . . . 33 G CA . 26966 1 144 . 1 1 33 33 GLY N N 15 109.823 0.3 . 1 . . . . 33 G N . 26966 1 145 . 1 1 34 34 LYS H H 1 9.141 0.04 . 1 . . . . 34 K H . 26966 1 146 . 1 1 34 34 LYS CA C 13 59.335 0.7 . 1 . . . . 34 K CA . 26966 1 147 . 1 1 34 34 LYS CB C 13 29.294 0.7 . 1 . . . . 34 K CB . 26966 1 148 . 1 1 34 34 LYS N N 15 123.344 0.3 . 1 . . . . 34 K N . 26966 1 149 . 1 1 35 35 ARG H H 1 8.214 0.04 . 1 . . . . 35 R H . 26966 1 150 . 1 1 35 35 ARG C C 13 176.637 0.7 . 1 . . . . 35 R C . 26966 1 151 . 1 1 35 35 ARG CA C 13 52.785 0.7 . 1 . . . . 35 R CA . 26966 1 152 . 1 1 35 35 ARG CB C 13 29.294 0.7 . 1 . . . . 35 R CB . 26966 1 153 . 1 1 35 35 ARG N N 15 120.630 0.3 . 1 . . . . 35 R N . 26966 1 154 . 1 1 36 36 GLU H H 1 9.220 0.04 . 1 . . . . 36 E H . 26966 1 155 . 1 1 36 36 GLU C C 13 174.278 0.7 . 1 . . . . 36 E C . 26966 1 156 . 1 1 36 36 GLU CA C 13 56.497 0.7 . 1 . . . . 36 E CA . 26966 1 157 . 1 1 36 36 GLU CB C 13 24.179 0.7 . 1 . . . . 36 E CB . 26966 1 158 . 1 1 36 36 GLU N N 15 126.201 0.3 . 1 . . . . 36 E N . 26966 1 159 . 1 1 37 37 MET H H 1 7.898 0.04 . 1 . . . . 37 M H . 26966 1 160 . 1 1 37 37 MET C C 13 172.686 0.7 . 1 . . . . 37 M C . 26966 1 161 . 1 1 37 37 MET CA C 13 54.305 0.7 . 1 . . . . 37 M CA . 26966 1 162 . 1 1 37 37 MET CB C 13 35.435 0.7 . 1 . . . . 37 M CB . 26966 1 163 . 1 1 37 37 MET N N 15 121.801 0.3 . 1 . . . . 37 M N . 26966 1 164 . 1 1 38 38 VAL H H 1 6.856 0.04 . 1 . . . . 38 V H . 26966 1 165 . 1 1 38 38 VAL C C 13 174.047 0.7 . 1 . . . . 38 V C . 26966 1 166 . 1 1 38 38 VAL CA C 13 59.392 0.7 . 1 . . . . 38 V CA . 26966 1 167 . 1 1 38 38 VAL CB C 13 36.391 0.7 . 1 . . . . 38 V CB . 26966 1 168 . 1 1 38 38 VAL N N 15 117.580 0.3 . 1 . . . . 38 V N . 26966 1 169 . 1 1 39 39 ILE H H 1 8.605 0.04 . 1 . . . . 39 I H . 26966 1 170 . 1 1 39 39 ILE C C 13 176.215 0.7 . 1 . . . . 39 I C . 26966 1 171 . 1 1 39 39 ILE CA C 13 59.392 0.7 . 1 . . . . 39 I CA . 26966 1 172 . 1 1 39 39 ILE CB C 13 41.724 0.7 . 1 . . . . 39 I CB . 26966 1 173 . 1 1 39 39 ILE N N 15 125.091 0.3 . 1 . . . . 39 I N . 26966 1 174 . 1 1 40 40 ILE H H 1 9.054 0.04 . 1 . . . . 40 I H . 26966 1 175 . 1 1 40 40 ILE C C 13 173.913 0.7 . 1 . . . . 40 I C . 26966 1 176 . 1 1 40 40 ILE CA C 13 57.948 0.7 . 1 . . . . 40 I CA . 26966 1 177 . 1 1 40 40 ILE CB C 13 41.347 0.7 . 1 . . . . 40 I CB . 26966 1 178 . 1 1 40 40 ILE N N 15 120.791 0.3 . 1 . . . . 40 I N . 26966 1 179 . 1 1 41 41 THR H H 1 7.970 0.04 . 1 . . . . 41 T H . 26966 1 180 . 1 1 41 41 THR C C 13 172.964 0.7 . 1 . . . . 41 T C . 26966 1 181 . 1 1 41 41 THR CA C 13 59.116 0.7 . 1 . . . . 41 T CA . 26966 1 182 . 1 1 41 41 THR CB C 13 72.055 0.7 . 1 . . . . 41 T CB . 26966 1 183 . 1 1 41 41 THR N N 15 112.228 0.3 . 1 . . . . 41 T N . 26966 1 184 . 1 1 42 42 PHE H H 1 8.150 0.04 . 1 . . . . 42 F H . 26966 1 185 . 1 1 42 42 PHE C C 13 177.183 0.7 . 1 . . . . 42 F C . 26966 1 186 . 1 1 42 42 PHE CA C 13 57.893 0.7 . 1 . . . . 42 F CA . 26966 1 187 . 1 1 42 42 PHE CB C 13 42.406 0.7 . 1 . . . . 42 F CB . 26966 1 188 . 1 1 42 42 PHE N N 15 118.058 0.3 . 1 . . . . 42 F N . 26966 1 189 . 1 1 43 43 LYS H H 1 9.620 0.04 . 1 . . . . 43 K H . 26966 1 190 . 1 1 43 43 LYS C C 13 176.625 0.7 . 1 . . . . 43 K C . 26966 1 191 . 1 1 43 43 LYS CA C 13 58.804 0.7 . 1 . . . . 43 K CA . 26966 1 192 . 1 1 43 43 LYS CB C 13 31.012 0.7 . 1 . . . . 43 K CB . 26966 1 193 . 1 1 43 43 LYS N N 15 124.962 0.3 . 1 . . . . 43 K N . 26966 1 194 . 1 1 44 44 SER H H 1 8.002 0.04 . 1 . . . . 44 S H . 26966 1 195 . 1 1 44 44 SER C C 13 175.186 0.7 . 1 . . . . 44 S C . 26966 1 196 . 1 1 44 44 SER CA C 13 58.804 0.7 . 1 . . . . 44 S CA . 26966 1 197 . 1 1 44 44 SER CB C 13 63.161 0.7 . 1 . . . . 44 S CB . 26966 1 198 . 1 1 44 44 SER N N 15 113.748 0.3 . 1 . . . . 44 S N . 26966 1 199 . 1 1 45 45 GLY H H 1 8.301 0.04 . 1 . . . . 45 G H . 26966 1 200 . 1 1 45 45 GLY C C 13 173.917 0.7 . 1 . . . . 45 G C . 26966 1 201 . 1 1 45 45 GLY CA C 13 43.849 0.7 . 1 . . . . 45 G CA . 26966 1 202 . 1 1 45 45 GLY N N 15 111.528 0.3 . 1 . . . . 45 G N . 26966 1 203 . 1 1 46 46 ALA H H 1 7.573 0.04 . 1 . . . . 46 A H . 26966 1 204 . 1 1 46 46 ALA C C 13 175.590 0.7 . 1 . . . . 46 A C . 26966 1 205 . 1 1 46 46 ALA CA C 13 52.541 0.7 . 1 . . . . 46 A CA . 26966 1 206 . 1 1 46 46 ALA CB C 13 18.235 0.7 . 1 . . . . 46 A CB . 26966 1 207 . 1 1 46 46 ALA N N 15 125.958 0.3 . 1 . . . . 46 A N . 26966 1 208 . 1 1 47 47 THR H H 1 7.453 0.04 . 1 . . . . 47 T H . 26966 1 209 . 1 1 47 47 THR C C 13 171.482 0.7 . 1 . . . . 47 T C . 26966 1 210 . 1 1 47 47 THR CA C 13 61.073 0.7 . 1 . . . . 47 T CA . 26966 1 211 . 1 1 47 47 THR CB C 13 71.260 0.7 . 1 . . . . 47 T CB . 26966 1 212 . 1 1 47 47 THR N N 15 118.823 0.3 . 1 . . . . 47 T N . 26966 1 213 . 1 1 48 48 PHE H H 1 8.939 0.04 . 1 . . . . 48 F H . 26966 1 214 . 1 1 48 48 PHE C C 13 173.379 0.7 . 1 . . . . 48 F C . 26966 1 215 . 1 1 48 48 PHE CA C 13 55.575 0.7 . 1 . . . . 48 F CA . 26966 1 216 . 1 1 48 48 PHE CB C 13 43.239 0.7 . 1 . . . . 48 F CB . 26966 1 217 . 1 1 48 48 PHE N N 15 120.730 0.3 . 1 . . . . 48 F N . 26966 1 218 . 1 1 49 49 GLN H H 1 8.656 0.04 . 1 . . . . 49 Q H . 26966 1 219 . 1 1 49 49 GLN C C 13 175.320 0.7 . 1 . . . . 49 Q C . 26966 1 220 . 1 1 49 49 GLN CA C 13 52.621 0.7 . 1 . . . . 49 Q CA . 26966 1 221 . 1 1 49 49 GLN CB C 13 31.242 0.7 . 1 . . . . 49 Q CB . 26966 1 222 . 1 1 49 49 GLN N N 15 115.299 0.3 . 1 . . . . 49 Q N . 26966 1 223 . 1 1 50 50 VAL H H 1 8.300 0.04 . 1 . . . . 50 V H . 26966 1 224 . 1 1 50 50 VAL CA C 13 62.372 0.7 . 1 . . . . 50 V CA . 26966 1 225 . 1 1 50 50 VAL CB C 13 31.242 0.7 . 1 . . . . 50 V CB . 26966 1 226 . 1 1 50 50 VAL N N 15 121.678 0.3 . 1 . . . . 50 V N . 26966 1 227 . 1 1 51 51 GLU H H 1 7.497 0.04 . 1 . . . . 51 E H . 26966 1 228 . 1 1 51 51 GLU C C 13 175.951 0.7 . 1 . . . . 51 E C . 26966 1 229 . 1 1 51 51 GLU CA C 13 55.644 0.7 . 1 . . . . 51 E CA . 26966 1 230 . 1 1 51 51 GLU CB C 13 30.948 0.7 . 1 . . . . 51 E CB . 26966 1 231 . 1 1 51 51 GLU N N 15 122.728 0.3 . 1 . . . . 51 E N . 26966 1 232 . 1 1 52 52 VAL H H 1 7.698 0.04 . 1 . . . . 52 V H . 26966 1 233 . 1 1 52 52 VAL C C 13 175.005 0.7 . 1 . . . . 52 V C . 26966 1 234 . 1 1 52 52 VAL CA C 13 59.541 0.7 . 1 . . . . 52 V CA . 26966 1 235 . 1 1 52 52 VAL CB C 13 31.806 0.7 . 1 . . . . 52 V CB . 26966 1 236 . 1 1 52 52 VAL N N 15 120.030 0.3 . 1 . . . . 52 V N . 26966 1 237 . 1 1 54 54 GLY H H 1 10.154 0.04 . 1 . . . . 54 G H . 26966 1 238 . 1 1 54 54 GLY C C 13 175.301 0.7 . 1 . . . . 54 G C . 26966 1 239 . 1 1 54 54 GLY CA C 13 44.765 0.7 . 1 . . . . 54 G CA . 26966 1 240 . 1 1 54 54 GLY N N 15 115.230 0.3 . 1 . . . . 54 G N . 26966 1 241 . 1 1 56 56 GLN H H 1 7.741 0.04 . 1 . . . . 56 Q H . 26966 1 242 . 1 1 56 56 GLN CA C 13 56.517 0.7 . 1 . . . . 56 Q CA . 26966 1 243 . 1 1 56 56 GLN CB C 13 31.616 0.7 . 1 . . . . 56 Q CB . 26966 1 244 . 1 1 56 56 GLN N N 15 122.613 0.3 . 1 . . . . 56 Q N . 26966 1 245 . 1 1 57 57 HIS H H 1 8.205 0.04 . 1 . . . . 57 H H . 26966 1 246 . 1 1 57 57 HIS C C 13 177.931 0.7 . 1 . . . . 57 H C . 26966 1 247 . 1 1 57 57 HIS CA C 13 60.666 0.7 . 1 . . . . 57 H CA . 26966 1 248 . 1 1 57 57 HIS CB C 13 37.947 0.7 . 1 . . . . 57 H CB . 26966 1 249 . 1 1 57 57 HIS N N 15 118.797 0.3 . 1 . . . . 57 H N . 26966 1 250 . 1 1 61 61 GLN H H 1 7.518 0.04 . 1 . . . . 61 Q H . 26966 1 251 . 1 1 61 61 GLN CA C 13 58.203 0.7 . 1 . . . . 61 Q CA . 26966 1 252 . 1 1 61 61 GLN CB C 13 29.701 0.7 . 1 . . . . 61 Q CB . 26966 1 253 . 1 1 61 61 GLN N N 15 122.915 0.3 . 1 . . . . 61 Q N . 26966 1 254 . 1 1 62 62 LYS H H 1 8.065 0.04 . 1 . . . . 62 K H . 26966 1 255 . 1 1 62 62 LYS C C 13 175.671 0.7 . 1 . . . . 62 K C . 26966 1 256 . 1 1 62 62 LYS CA C 13 60.617 0.7 . 1 . . . . 62 K CA . 26966 1 257 . 1 1 62 62 LYS CB C 13 30.618 0.7 . 1 . . . . 62 K CB . 26966 1 258 . 1 1 62 62 LYS N N 15 120.386 0.3 . 1 . . . . 62 K N . 26966 1 259 . 1 1 64 64 ALA H H 1 7.470 0.04 . 1 . . . . 64 A H . 26966 1 260 . 1 1 64 64 ALA C C 13 179.748 0.7 . 1 . . . . 64 A C . 26966 1 261 . 1 1 64 64 ALA CA C 13 54.366 0.7 . 1 . . . . 64 A CA . 26966 1 262 . 1 1 64 64 ALA CB C 13 17.834 0.7 . 1 . . . . 64 A CB . 26966 1 263 . 1 1 64 64 ALA N N 15 124.413 0.3 . 1 . . . . 64 A N . 26966 1 264 . 1 1 65 65 ILE H H 1 8.467 0.04 . 1 . . . . 65 I H . 26966 1 265 . 1 1 65 65 ILE C C 13 177.885 0.7 . 1 . . . . 65 I C . 26966 1 266 . 1 1 65 65 ILE CA C 13 65.080 0.7 . 1 . . . . 65 I CA . 26966 1 267 . 1 1 65 65 ILE CB C 13 37.797 0.7 . 1 . . . . 65 I CB . 26966 1 268 . 1 1 65 65 ILE N N 15 123.699 0.3 . 1 . . . . 65 I N . 26966 1 269 . 1 1 66 66 GLU H H 1 7.057 0.04 . 1 . . . . 66 E H . 26966 1 270 . 1 1 66 66 GLU C C 13 178.555 0.7 . 1 . . . . 66 E C . 26966 1 271 . 1 1 66 66 GLU CB C 13 27.910 0.7 . 1 . . . . 66 E CB . 26966 1 272 . 1 1 66 66 GLU N N 15 117.595 0.3 . 1 . . . . 66 E N . 26966 1 273 . 1 1 67 67 ARG H H 1 7.732 0.04 . 1 . . . . 67 R H . 26966 1 274 . 1 1 67 67 ARG CA C 13 58.659 0.7 . 1 . . . . 67 R CA . 26966 1 275 . 1 1 67 67 ARG CB C 13 28.840 0.7 . 1 . . . . 67 R CB . 26966 1 276 . 1 1 67 67 ARG N N 15 120.744 0.3 . 1 . . . . 67 R N . 26966 1 277 . 1 1 68 68 MET H H 1 8.105 0.04 . 1 . . . . 68 M H . 26966 1 278 . 1 1 68 68 MET C C 13 179.711 0.7 . 1 . . . . 68 M C . 26966 1 279 . 1 1 68 68 MET CA C 13 56.453 0.7 . 1 . . . . 68 M CA . 26966 1 280 . 1 1 68 68 MET CB C 13 29.166 0.7 . 1 . . . . 68 M CB . 26966 1 281 . 1 1 68 68 MET N N 15 119.102 0.3 . 1 . . . . 68 M N . 26966 1 282 . 1 1 69 69 LYS H H 1 7.737 0.04 . 1 . . . . 69 K H . 26966 1 283 . 1 1 69 69 LYS CA C 13 61.591 0.7 . 1 . . . . 69 K CA . 26966 1 284 . 1 1 69 69 LYS CB C 13 29.471 0.7 . 1 . . . . 69 K CB . 26966 1 285 . 1 1 69 69 LYS N N 15 118.650 0.3 . 1 . . . . 69 K N . 26966 1 286 . 1 1 70 70 ASP H H 1 7.996 0.04 . 1 . . . . 70 D H . 26966 1 287 . 1 1 70 70 ASP CA C 13 57.448 0.7 . 1 . . . . 70 D CA . 26966 1 288 . 1 1 70 70 ASP CB C 13 38.452 0.7 . 1 . . . . 70 D CB . 26966 1 289 . 1 1 70 70 ASP N N 15 124.128 0.3 . 1 . . . . 70 D N . 26966 1 290 . 1 1 71 71 THR H H 1 9.590 0.04 . 1 . . . . 71 T H . 26966 1 291 . 1 1 71 71 THR CA C 13 66.937 0.7 . 1 . . . . 71 T CA . 26966 1 292 . 1 1 71 71 THR CB C 13 65.865 0.7 . 1 . . . . 71 T CB . 26966 1 293 . 1 1 71 71 THR N N 15 122.829 0.3 . 1 . . . . 71 T N . 26966 1 294 . 1 1 72 72 LEU H H 1 8.942 0.04 . 1 . . . . 72 L H . 26966 1 295 . 1 1 72 72 LEU C C 13 177.394 0.7 . 1 . . . . 72 L C . 26966 1 296 . 1 1 72 72 LEU CA C 13 57.877 0.7 . 1 . . . . 72 L CA . 26966 1 297 . 1 1 72 72 LEU CB C 13 40.369 0.7 . 1 . . . . 72 L CB . 26966 1 298 . 1 1 72 72 LEU N N 15 124.047 0.3 . 1 . . . . 72 L N . 26966 1 299 . 1 1 73 73 ARG H H 1 7.561 0.04 . 1 . . . . 73 R H . 26966 1 300 . 1 1 73 73 ARG CA C 13 59.715 0.7 . 1 . . . . 73 R CA . 26966 1 301 . 1 1 73 73 ARG CB C 13 28.816 0.7 . 1 . . . . 73 R CB . 26966 1 302 . 1 1 73 73 ARG N N 15 118.372 0.3 . 1 . . . . 73 R N . 26966 1 303 . 1 1 74 74 ILE H H 1 7.525 0.04 . 1 . . . . 74 I H . 26966 1 304 . 1 1 74 74 ILE C C 13 178.226 0.7 . 1 . . . . 74 I C . 26966 1 305 . 1 1 74 74 ILE CA C 13 61.676 0.7 . 1 . . . . 74 I CA . 26966 1 306 . 1 1 74 74 ILE CB C 13 37.195 0.7 . 1 . . . . 74 I CB . 26966 1 307 . 1 1 74 74 ILE N N 15 116.336 0.3 . 1 . . . . 74 I N . 26966 1 308 . 1 1 75 75 THR H H 1 8.321 0.04 . 1 . . . . 75 T H . 26966 1 309 . 1 1 75 75 THR CA C 13 67.489 0.7 . 1 . . . . 75 T CA . 26966 1 310 . 1 1 75 75 THR N N 15 124.205 0.3 . 1 . . . . 75 T N . 26966 1 311 . 1 1 76 76 TYR H H 1 8.101 0.04 . 1 . . . . 76 Y H . 26966 1 312 . 1 1 76 76 TYR C C 13 179.301 0.7 . 1 . . . . 76 Y C . 26966 1 313 . 1 1 76 76 TYR CA C 13 61.875 0.7 . 1 . . . . 76 Y CA . 26966 1 314 . 1 1 76 76 TYR CB C 13 36.827 0.7 . 1 . . . . 76 Y CB . 26966 1 315 . 1 1 76 76 TYR N N 15 122.241 0.3 . 1 . . . . 76 Y N . 26966 1 316 . 1 1 77 77 LEU H H 1 8.116 0.04 . 1 . . . . 77 L H . 26966 1 317 . 1 1 77 77 LEU C C 13 178.235 0.7 . 1 . . . . 77 L C . 26966 1 318 . 1 1 77 77 LEU CA C 13 56.902 0.7 . 1 . . . . 77 L CA . 26966 1 319 . 1 1 77 77 LEU CB C 13 41.673 0.7 . 1 . . . . 77 L CB . 26966 1 320 . 1 1 77 77 LEU N N 15 118.919 0.3 . 1 . . . . 77 L N . 26966 1 321 . 1 1 78 78 THR H H 1 7.405 0.04 . 1 . . . . 78 T H . 26966 1 322 . 1 1 78 78 THR CA C 13 61.224 0.7 . 1 . . . . 78 T CA . 26966 1 323 . 1 1 78 78 THR CB C 13 70.309 0.7 . 1 . . . . 78 T CB . 26966 1 324 . 1 1 78 78 THR N N 15 106.041 0.3 . 1 . . . . 78 T N . 26966 1 325 . 1 1 79 79 GLU H H 1 7.509 0.04 . 1 . . . . 79 E H . 26966 1 326 . 1 1 79 79 GLU C C 13 175.238 0.7 . 1 . . . . 79 E C . 26966 1 327 . 1 1 79 79 GLU CA C 13 56.558 0.7 . 1 . . . . 79 E CA . 26966 1 328 . 1 1 79 79 GLU CB C 13 26.155 0.7 . 1 . . . . 79 E CB . 26966 1 329 . 1 1 79 79 GLU N N 15 117.515 0.3 . 1 . . . . 79 E N . 26966 1 330 . 1 1 80 80 THR H H 1 7.744 0.04 . 1 . . . . 80 T H . 26966 1 331 . 1 1 80 80 THR C C 13 174.281 0.7 . 1 . . . . 80 T C . 26966 1 332 . 1 1 80 80 THR CA C 13 64.144 0.7 . 1 . . . . 80 T CA . 26966 1 333 . 1 1 80 80 THR CB C 13 68.805 0.7 . 1 . . . . 80 T CB . 26966 1 334 . 1 1 80 80 THR N N 15 116.678 0.3 . 1 . . . . 80 T N . 26966 1 335 . 1 1 81 81 LYS H H 1 8.520 0.04 . 1 . . . . 81 K H . 26966 1 336 . 1 1 81 81 LYS C C 13 176.167 0.7 . 1 . . . . 81 K C . 26966 1 337 . 1 1 81 81 LYS CA C 13 57.668 0.7 . 1 . . . . 81 K CA . 26966 1 338 . 1 1 81 81 LYS CB C 13 31.851 0.7 . 1 . . . . 81 K CB . 26966 1 339 . 1 1 81 81 LYS N N 15 126.638 0.3 . 1 . . . . 81 K N . 26966 1 340 . 1 1 82 82 ILE H H 1 8.383 0.04 . 1 . . . . 82 I H . 26966 1 341 . 1 1 82 82 ILE C C 13 174.807 0.7 . 1 . . . . 82 I C . 26966 1 342 . 1 1 82 82 ILE CA C 13 60.273 0.7 . 1 . . . . 82 I CA . 26966 1 343 . 1 1 82 82 ILE CB C 13 38.198 0.7 . 1 . . . . 82 I CB . 26966 1 344 . 1 1 82 82 ILE N N 15 127.199 0.3 . 1 . . . . 82 I N . 26966 1 345 . 1 1 83 83 ASP H H 1 8.932 0.04 . 1 . . . . 83 D H . 26966 1 346 . 1 1 83 83 ASP C C 13 174.494 0.7 . 1 . . . . 83 D C . 26966 1 347 . 1 1 83 83 ASP CA C 13 55.720 0.7 . 1 . . . . 83 D CA . 26966 1 348 . 1 1 83 83 ASP CB C 13 40.924 0.7 . 1 . . . . 83 D CB . 26966 1 349 . 1 1 83 83 ASP N N 15 126.943 0.3 . 1 . . . . 83 D N . 26966 1 350 . 1 1 84 84 LYS H H 1 7.552 0.04 . 1 . . . . 84 K H . 26966 1 351 . 1 1 84 84 LYS C C 13 178.180 0.7 . 1 . . . . 84 K C . 26966 1 352 . 1 1 84 84 LYS CA C 13 53.876 0.7 . 1 . . . . 84 K CA . 26966 1 353 . 1 1 84 84 LYS CB C 13 37.054 0.7 . 1 . . . . 84 K CB . 26966 1 354 . 1 1 84 84 LYS N N 15 116.289 0.3 . 1 . . . . 84 K N . 26966 1 355 . 1 1 85 85 LEU H H 1 8.347 0.04 . 1 . . . . 85 L H . 26966 1 356 . 1 1 85 85 LEU C C 13 175.457 0.7 . 1 . . . . 85 L C . 26966 1 357 . 1 1 85 85 LEU CA C 13 52.707 0.7 . 1 . . . . 85 L CA . 26966 1 358 . 1 1 85 85 LEU CB C 13 45.337 0.7 . 1 . . . . 85 L CB . 26966 1 359 . 1 1 85 85 LEU N N 15 115.589 0.3 . 1 . . . . 85 L N . 26966 1 360 . 1 1 86 86 CYS H H 1 8.517 0.04 . 1 . . . . 86 C H . 26966 1 361 . 1 1 86 86 CYS CA C 13 54.299 0.7 . 1 . . . . 86 C CA . 26966 1 362 . 1 1 86 86 CYS CB C 13 38.491 0.7 . 1 . . . . 86 C CB . 26966 1 363 . 1 1 86 86 CYS N N 15 122.153 0.3 . 1 . . . . 86 C N . 26966 1 364 . 1 1 87 87 VAL H H 1 9.084 0.04 . 1 . . . . 87 V H . 26966 1 365 . 1 1 87 87 VAL C C 13 174.472 0.7 . 1 . . . . 87 V C . 26966 1 366 . 1 1 87 87 VAL CA C 13 57.501 0.7 . 1 . . . . 87 V CA . 26966 1 367 . 1 1 87 87 VAL CB C 13 33.488 0.7 . 1 . . . . 87 V CB . 26966 1 368 . 1 1 87 87 VAL N N 15 122.845 0.3 . 1 . . . . 87 V N . 26966 1 369 . 1 1 88 88 TRP H H 1 9.701 0.04 . 1 . . . . 88 W H . 26966 1 370 . 1 1 88 88 TRP CA C 13 58.674 0.7 . 1 . . . . 88 W CA . 26966 1 371 . 1 1 88 88 TRP CB C 13 27.816 0.7 . 1 . . . . 88 W CB . 26966 1 372 . 1 1 88 88 TRP N N 15 121.130 0.3 . 1 . . . . 88 W N . 26966 1 373 . 1 1 89 89 ASN H H 1 8.754 0.04 . 1 . . . . 89 N H . 26966 1 374 . 1 1 89 89 ASN C C 13 175.596 0.7 . 1 . . . . 89 N C . 26966 1 375 . 1 1 89 89 ASN CA C 13 51.793 0.7 . 1 . . . . 89 N CA . 26966 1 376 . 1 1 89 89 ASN CB C 13 37.818 0.7 . 1 . . . . 89 N CB . 26966 1 377 . 1 1 89 89 ASN N N 15 122.155 0.3 . 1 . . . . 89 N N . 26966 1 378 . 1 1 90 90 ASN H H 1 8.596 0.04 . 1 . . . . 90 N H . 26966 1 379 . 1 1 90 90 ASN C C 13 173.865 0.7 . 1 . . . . 90 N C . 26966 1 380 . 1 1 90 90 ASN CA C 13 52.155 0.7 . 1 . . . . 90 N CA . 26966 1 381 . 1 1 90 90 ASN CB C 13 35.901 0.7 . 1 . . . . 90 N CB . 26966 1 382 . 1 1 90 90 ASN N N 15 116.684 0.3 . 1 . . . . 90 N N . 26966 1 383 . 1 1 91 91 LYS H H 1 6.971 0.04 . 1 . . . . 91 K H . 26966 1 384 . 1 1 91 91 LYS C C 13 174.553 0.7 . 1 . . . . 91 K C . 26966 1 385 . 1 1 91 91 LYS CA C 13 53.496 0.7 . 1 . . . . 91 K CA . 26966 1 386 . 1 1 91 91 LYS CB C 13 35.183 0.7 . 1 . . . . 91 K CB . 26966 1 387 . 1 1 91 91 LYS N N 15 117.878 0.3 . 1 . . . . 91 K N . 26966 1 388 . 1 1 92 92 THR H H 1 8.420 0.04 . 1 . . . . 92 T H . 26966 1 389 . 1 1 92 92 THR C C 13 173.024 0.7 . 1 . . . . 92 T C . 26966 1 390 . 1 1 92 92 THR CA C 13 58.920 0.7 . 1 . . . . 92 T CA . 26966 1 391 . 1 1 92 92 THR CB C 13 70.957 0.7 . 1 . . . . 92 T CB . 26966 1 392 . 1 1 92 92 THR N N 15 117.261 0.3 . 1 . . . . 92 T N . 26966 1 393 . 1 1 94 94 ASN H H 1 9.419 0.04 . 1 . . . . 94 N H . 26966 1 394 . 1 1 94 94 ASN C C 13 174.301 0.7 . 1 . . . . 94 N C . 26966 1 395 . 1 1 94 94 ASN CA C 13 54.556 0.7 . 1 . . . . 94 N CA . 26966 1 396 . 1 1 94 94 ASN CB C 13 38.853 0.7 . 1 . . . . 94 N CB . 26966 1 397 . 1 1 94 94 ASN N N 15 120.499 0.3 . 1 . . . . 94 N N . 26966 1 398 . 1 1 95 95 SER H H 1 7.863 0.04 . 1 . . . . 95 S H . 26966 1 399 . 1 1 95 95 SER C C 13 174.829 0.7 . 1 . . . . 95 S C . 26966 1 400 . 1 1 95 95 SER CA C 13 54.760 0.7 . 1 . . . . 95 S CA . 26966 1 401 . 1 1 95 95 SER CB C 13 64.861 0.7 . 1 . . . . 95 S CB . 26966 1 402 . 1 1 95 95 SER N N 15 115.460 0.3 . 1 . . . . 95 S N . 26966 1 403 . 1 1 96 96 ILE H H 1 8.839 0.04 . 1 . . . . 96 I H . 26966 1 404 . 1 1 96 96 ILE C C 13 172.855 0.7 . 1 . . . . 96 I C . 26966 1 405 . 1 1 96 96 ILE CA C 13 64.554 0.7 . 1 . . . . 96 I CA . 26966 1 406 . 1 1 96 96 ILE CB C 13 39.012 0.7 . 1 . . . . 96 I CB . 26966 1 407 . 1 1 96 96 ILE N N 15 127.508 0.3 . 1 . . . . 96 I N . 26966 1 408 . 1 1 97 97 ALA H H 1 8.733 0.04 . 1 . . . . 97 A H . 26966 1 409 . 1 1 97 97 ALA C C 13 176.943 0.7 . 1 . . . . 97 A C . 26966 1 410 . 1 1 97 97 ALA CA C 13 51.987 0.7 . 1 . . . . 97 A CA . 26966 1 411 . 1 1 97 97 ALA CB C 13 17.705 0.7 . 1 . . . . 97 A CB . 26966 1 412 . 1 1 97 97 ALA N N 15 126.777 0.3 . 1 . . . . 97 A N . 26966 1 413 . 1 1 98 98 ALA H H 1 8.031 0.04 . 1 . . . . 98 A H . 26966 1 414 . 1 1 98 98 ALA C C 13 173.749 0.7 . 1 . . . . 98 A C . 26966 1 415 . 1 1 98 98 ALA CA C 13 51.063 0.7 . 1 . . . . 98 A CA . 26966 1 416 . 1 1 98 98 ALA CB C 13 20.661 0.7 . 1 . . . . 98 A CB . 26966 1 417 . 1 1 98 98 ALA N N 15 115.811 0.3 . 1 . . . . 98 A N . 26966 1 418 . 1 1 99 99 ILE H H 1 8.836 0.04 . 1 . . . . 99 I H . 26966 1 419 . 1 1 99 99 ILE C C 13 171.978 0.7 . 1 . . . . 99 I C . 26966 1 420 . 1 1 99 99 ILE CA C 13 58.672 0.7 . 1 . . . . 99 I CA . 26966 1 421 . 1 1 99 99 ILE CB C 13 42.428 0.7 . 1 . . . . 99 I CB . 26966 1 422 . 1 1 99 99 ILE N N 15 119.235 0.3 . 1 . . . . 99 I N . 26966 1 423 . 1 1 100 100 SER H H 1 8.994 0.04 . 1 . . . . 100 S H . 26966 1 424 . 1 1 100 100 SER C C 13 173.944 0.7 . 1 . . . . 100 S C . 26966 1 425 . 1 1 100 100 SER CA C 13 56.004 0.7 . 1 . . . . 100 S CA . 26966 1 426 . 1 1 100 100 SER CB C 13 67.011 0.7 . 1 . . . . 100 S CB . 26966 1 427 . 1 1 100 100 SER N N 15 119.676 0.3 . 1 . . . . 100 S N . 26966 1 428 . 1 1 101 101 MET H H 1 9.111 0.04 . 1 . . . . 101 M H . 26966 1 429 . 1 1 101 101 MET C C 13 172.231 0.7 . 1 . . . . 101 M C . 26966 1 430 . 1 1 101 101 MET CA C 13 56.004 0.7 . 1 . . . . 101 M CA . 26966 1 431 . 1 1 101 101 MET CB C 13 35.935 0.7 . 1 . . . . 101 M CB . 26966 1 432 . 1 1 101 101 MET N N 15 122.261 0.3 . 1 . . . . 101 M N . 26966 1 433 . 1 1 102 102 GLU H H 1 7.996 0.04 . 1 . . . . 102 E H . 26966 1 434 . 1 1 102 102 GLU C C 13 175.129 0.7 . 1 . . . . 102 E C . 26966 1 435 . 1 1 102 102 GLU CA C 13 55.828 0.7 . 1 . . . . 102 E CA . 26966 1 436 . 1 1 102 102 GLU CB C 13 32.173 0.7 . 1 . . . . 102 E CB . 26966 1 437 . 1 1 102 102 GLU N N 15 123.065 0.3 . 1 . . . . 102 E N . 26966 1 438 . 1 1 103 103 ASN H H 1 8.503 0.04 . 1 . . . . 103 N H . 26966 1 439 . 1 1 103 103 ASN C C 13 179.835 0.7 . 1 . . . . 103 N C . 26966 1 440 . 1 1 103 103 ASN CA C 13 54.549 0.7 . 1 . . . . 103 N CA . 26966 1 441 . 1 1 103 103 ASN CB C 13 39.571 0.7 . 1 . . . . 103 N CB . 26966 1 442 . 1 1 103 103 ASN N N 15 129.138 0.3 . 1 . . . . 103 N N . 26966 1 stop_ save_