data_50358 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50358 _Entry.Title ; Backbone 1H, 13C, 15N chemical shift assignments for Cu-CCH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-25 _Entry.Accession_date 2020-06-25 _Entry.Last_release_date 2020-06-25 _Entry.Original_release_date 2020-06-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Claudia Hoppen . . . . 50358 2 Melanie Schwarten . . . 0000-0001-8920-9668 50358 3 Dieter Willbold . . . 0000-0002-0065-7366 50358 4 Gerorg Groth . . . . 50358 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50358 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 317 50358 '15N chemical shifts' 99 50358 '1H chemical shifts' 99 50358 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 . . 2024-05-07 . original BMRB . 50358 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50359 'CCH in apo form' 50358 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50358 _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 ; Plant copper chaperones ATX1 and CCH: Similar proteins with different properties and function ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific Reports' _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 Claudia Hoppen . . . . 50358 1 2 Melanie Schwarten . . . . 50358 1 3 Dieter Willbold . . . . 50358 1 4 Gerorg Groth . . . . 50358 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CCH 50358 1 copper 50358 1 'ethylen signaling' 50358 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50358 _Assembly.ID 1 _Assembly.Name Cu-CCH _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CCH 1 $entity_1 . . yes native no no . . . 50358 1 2 Cu1 2 $entity_CU1 . . no native no no . . . 50358 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 1 . 1 CYS 16 16 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . . . 50358 1 2 'metal coordination' single . 1 . 1 CYS 19 19 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . . . 50358 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50358 _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 ; QGHMAQTVVLKVGMSCQGCV GAVNRVLGKMEGVESFDIDI KEQKVTVKGNVEPEAVFQTV SKTGKKTSYWPVEAEAEPKA EADPKVETVTETKTEAETKT EAKVDAKADVEPKAAEAETK PSQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-3 represent a non-native tag' _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _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 . GLN . 50358 1 2 . GLY . 50358 1 3 . HIS . 50358 1 4 . MET . 50358 1 5 . ALA . 50358 1 6 . GLN . 50358 1 7 . THR . 50358 1 8 . VAL . 50358 1 9 . VAL . 50358 1 10 . LEU . 50358 1 11 . LYS . 50358 1 12 . VAL . 50358 1 13 . GLY . 50358 1 14 . MET . 50358 1 15 . SER . 50358 1 16 . CYS . 50358 1 17 . GLN . 50358 1 18 . GLY . 50358 1 19 . CYS . 50358 1 20 . VAL . 50358 1 21 . GLY . 50358 1 22 . ALA . 50358 1 23 . VAL . 50358 1 24 . ASN . 50358 1 25 . ARG . 50358 1 26 . VAL . 50358 1 27 . LEU . 50358 1 28 . GLY . 50358 1 29 . LYS . 50358 1 30 . MET . 50358 1 31 . GLU . 50358 1 32 . GLY . 50358 1 33 . VAL . 50358 1 34 . GLU . 50358 1 35 . SER . 50358 1 36 . PHE . 50358 1 37 . ASP . 50358 1 38 . ILE . 50358 1 39 . ASP . 50358 1 40 . ILE . 50358 1 41 . LYS . 50358 1 42 . GLU . 50358 1 43 . GLN . 50358 1 44 . LYS . 50358 1 45 . VAL . 50358 1 46 . THR . 50358 1 47 . VAL . 50358 1 48 . LYS . 50358 1 49 . GLY . 50358 1 50 . ASN . 50358 1 51 . VAL . 50358 1 52 . GLU . 50358 1 53 . PRO . 50358 1 54 . GLU . 50358 1 55 . ALA . 50358 1 56 . VAL . 50358 1 57 . PHE . 50358 1 58 . GLN . 50358 1 59 . THR . 50358 1 60 . VAL . 50358 1 61 . SER . 50358 1 62 . LYS . 50358 1 63 . THR . 50358 1 64 . GLY . 50358 1 65 . LYS . 50358 1 66 . LYS . 50358 1 67 . THR . 50358 1 68 . SER . 50358 1 69 . TYR . 50358 1 70 . TRP . 50358 1 71 . PRO . 50358 1 72 . VAL . 50358 1 73 . GLU . 50358 1 74 . ALA . 50358 1 75 . GLU . 50358 1 76 . ALA . 50358 1 77 . GLU . 50358 1 78 . PRO . 50358 1 79 . LYS . 50358 1 80 . ALA . 50358 1 81 . GLU . 50358 1 82 . ALA . 50358 1 83 . ASP . 50358 1 84 . PRO . 50358 1 85 . LYS . 50358 1 86 . VAL . 50358 1 87 . GLU . 50358 1 88 . THR . 50358 1 89 . VAL . 50358 1 90 . THR . 50358 1 91 . GLU . 50358 1 92 . THR . 50358 1 93 . LYS . 50358 1 94 . THR . 50358 1 95 . GLU . 50358 1 96 . ALA . 50358 1 97 . GLU . 50358 1 98 . THR . 50358 1 99 . LYS . 50358 1 100 . THR . 50358 1 101 . GLU . 50358 1 102 . ALA . 50358 1 103 . LYS . 50358 1 104 . VAL . 50358 1 105 . ASP . 50358 1 106 . ALA . 50358 1 107 . LYS . 50358 1 108 . ALA . 50358 1 109 . ASP . 50358 1 110 . VAL . 50358 1 111 . GLU . 50358 1 112 . PRO . 50358 1 113 . LYS . 50358 1 114 . ALA . 50358 1 115 . ALA . 50358 1 116 . GLU . 50358 1 117 . ALA . 50358 1 118 . GLU . 50358 1 119 . THR . 50358 1 120 . LYS . 50358 1 121 . PRO . 50358 1 122 . SER . 50358 1 123 . GLN . 50358 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 . GLN 1 1 50358 1 . GLY 2 2 50358 1 . HIS 3 3 50358 1 . MET 4 4 50358 1 . ALA 5 5 50358 1 . GLN 6 6 50358 1 . THR 7 7 50358 1 . VAL 8 8 50358 1 . VAL 9 9 50358 1 . LEU 10 10 50358 1 . LYS 11 11 50358 1 . VAL 12 12 50358 1 . GLY 13 13 50358 1 . MET 14 14 50358 1 . SER 15 15 50358 1 . CYS 16 16 50358 1 . GLN 17 17 50358 1 . GLY 18 18 50358 1 . CYS 19 19 50358 1 . VAL 20 20 50358 1 . GLY 21 21 50358 1 . ALA 22 22 50358 1 . VAL 23 23 50358 1 . ASN 24 24 50358 1 . ARG 25 25 50358 1 . VAL 26 26 50358 1 . LEU 27 27 50358 1 . GLY 28 28 50358 1 . LYS 29 29 50358 1 . MET 30 30 50358 1 . GLU 31 31 50358 1 . GLY 32 32 50358 1 . VAL 33 33 50358 1 . GLU 34 34 50358 1 . SER 35 35 50358 1 . PHE 36 36 50358 1 . ASP 37 37 50358 1 . ILE 38 38 50358 1 . ASP 39 39 50358 1 . ILE 40 40 50358 1 . LYS 41 41 50358 1 . GLU 42 42 50358 1 . GLN 43 43 50358 1 . LYS 44 44 50358 1 . VAL 45 45 50358 1 . THR 46 46 50358 1 . VAL 47 47 50358 1 . LYS 48 48 50358 1 . GLY 49 49 50358 1 . ASN 50 50 50358 1 . VAL 51 51 50358 1 . GLU 52 52 50358 1 . PRO 53 53 50358 1 . GLU 54 54 50358 1 . ALA 55 55 50358 1 . VAL 56 56 50358 1 . PHE 57 57 50358 1 . GLN 58 58 50358 1 . THR 59 59 50358 1 . VAL 60 60 50358 1 . SER 61 61 50358 1 . LYS 62 62 50358 1 . THR 63 63 50358 1 . GLY 64 64 50358 1 . LYS 65 65 50358 1 . LYS 66 66 50358 1 . THR 67 67 50358 1 . SER 68 68 50358 1 . TYR 69 69 50358 1 . TRP 70 70 50358 1 . PRO 71 71 50358 1 . VAL 72 72 50358 1 . GLU 73 73 50358 1 . ALA 74 74 50358 1 . GLU 75 75 50358 1 . ALA 76 76 50358 1 . GLU 77 77 50358 1 . PRO 78 78 50358 1 . LYS 79 79 50358 1 . ALA 80 80 50358 1 . GLU 81 81 50358 1 . ALA 82 82 50358 1 . ASP 83 83 50358 1 . PRO 84 84 50358 1 . LYS 85 85 50358 1 . VAL 86 86 50358 1 . GLU 87 87 50358 1 . THR 88 88 50358 1 . VAL 89 89 50358 1 . THR 90 90 50358 1 . GLU 91 91 50358 1 . THR 92 92 50358 1 . LYS 93 93 50358 1 . THR 94 94 50358 1 . GLU 95 95 50358 1 . ALA 96 96 50358 1 . GLU 97 97 50358 1 . THR 98 98 50358 1 . LYS 99 99 50358 1 . THR 100 100 50358 1 . GLU 101 101 50358 1 . ALA 102 102 50358 1 . LYS 103 103 50358 1 . VAL 104 104 50358 1 . ASP 105 105 50358 1 . ALA 106 106 50358 1 . LYS 107 107 50358 1 . ALA 108 108 50358 1 . ASP 109 109 50358 1 . VAL 110 110 50358 1 . GLU 111 111 50358 1 . PRO 112 112 50358 1 . LYS 113 113 50358 1 . ALA 114 114 50358 1 . ALA 115 115 50358 1 . GLU 116 116 50358 1 . ALA 117 117 50358 1 . GLU 118 118 50358 1 . THR 119 119 50358 1 . LYS 120 120 50358 1 . PRO 121 121 50358 1 . SER 122 122 50358 1 . GLN 123 123 50358 1 stop_ save_ save_entity_CU1 _Entity.Sf_category entity _Entity.Sf_framecode entity_CU1 _Entity.Entry_ID 50358 _Entity.ID 2 _Entity.BMRB_code CU1 _Entity.Name entity_CU1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 63.546 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'COPPER (I) ION' BMRB 50358 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'COPPER (I) ION' BMRB 50358 2 CU1 'Three letter code' 50358 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CU1 $chem_comp_CU1 50358 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50358 _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 . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . 50358 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 50358 _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 'BL21 (DE3)' . . plasmid . . pETEV16b . . . 50358 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 50358 _Chem_comp.ID CU1 _Chem_comp.Provenance PDB _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CU1 _Chem_comp.PDB_code CU1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU1 _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cu/q+1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Cu/q+1 InChI InChI 1.03 50358 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 50358 CU1 [Cu+] SMILES ACDLabs 10.04 50358 CU1 [Cu+] SMILES CACTVS 3.341 50358 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 50358 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 50358 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50358 CU1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50358 CU1 copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 50358 CU1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CU CU CU CU . CU . . N 1 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50358 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50358 _Sample.ID 1 _Sample.Name Cu-CCH_sample _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CCH '[U-13C; U-15N]' . . 1 $entity_1 . . 700 . . uM . . . . 50358 1 2 Cu1 'natural abundance' . . 2 $entity_CU1 . . 700 . . uM . . . . 50358 1 3 Cu-BCA2 'natural abundance' . . . . . . 700 . . uM . . . . 50358 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50358 1 5 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 50358 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 50358 _Sample_condition_list.ID 1 _Sample_condition_list.Name conditions_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' 50 . mM 50358 1 pH 7.25 . pH 50358 1 pressure 1 . atm 50358 1 temperature 298 . K 50358 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50358 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50358 1 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 50358 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name B750 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 50358 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50358 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50358 1 3 '3D HNCO+' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50358 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50358 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 50358 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference _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 0.00 na indirect 0.251449530 . . . . . 50358 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50358 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50358 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50358 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50358 1 2 '3D HNCACB' . . . 50358 1 3 '3D HNCO+' . . . 50358 1 4 '3D HNCO' . . . 50358 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 . . 50358 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 MET C C 13 175.289 0.013 . 1 . . 252 . . 4 MET C . 50358 1 2 . 1 . 1 4 4 MET CA C 13 54.979 . . 1 . . 220 . . 4 MET CA . 50358 1 3 . 1 . 1 4 4 MET CB C 13 33.223 . . 1 . . 253 . . 4 MET CB . 50358 1 4 . 1 . 1 5 5 ALA H H 1 8.396 0.003 . 1 . . 97 . . 5 ALA H . 50358 1 5 . 1 . 1 5 5 ALA C C 13 177.217 0.013 . 1 . . 243 . . 5 ALA C . 50358 1 6 . 1 . 1 5 5 ALA CA C 13 52.506 0.017 . 1 . . 239 . . 5 ALA CA . 50358 1 7 . 1 . 1 5 5 ALA CB C 13 19.328 0.028 . 1 . . 238 . . 5 ALA CB . 50358 1 8 . 1 . 1 5 5 ALA N N 15 125.451 0.024 . 1 . . 98 . . 5 ALA N . 50358 1 9 . 1 . 1 6 6 GLN H H 1 8.705 0.002 . 1 . . 143 . . 6 GLN H . 50358 1 10 . 1 . 1 6 6 GLN C C 13 175.212 0.014 . 1 . . 242 . . 6 GLN C . 50358 1 11 . 1 . 1 6 6 GLN CA C 13 55.291 0.007 . 1 . . 240 . . 6 GLN CA . 50358 1 12 . 1 . 1 6 6 GLN CB C 13 31.609 0.012 . 1 . . 241 . . 6 GLN CB . 50358 1 13 . 1 . 1 6 6 GLN N N 15 120.474 0.025 . 1 . . 144 . . 6 GLN N . 50358 1 14 . 1 . 1 7 7 THR H H 1 8.412 0.002 . 1 . . 95 . . 7 THR H . 50358 1 15 . 1 . 1 7 7 THR C C 13 173.865 0.016 . 1 . . 226 . . 7 THR C . 50358 1 16 . 1 . 1 7 7 THR CA C 13 62.060 0.018 . 1 . . 244 . . 7 THR CA . 50358 1 17 . 1 . 1 7 7 THR CB C 13 70.710 0.035 . 1 . . 245 . . 7 THR CB . 50358 1 18 . 1 . 1 7 7 THR N N 15 117.005 0.045 . 1 . . 96 . . 7 THR N . 50358 1 19 . 1 . 1 8 8 VAL H H 1 9.621 0.004 . 1 . . 153 . . 8 VAL H . 50358 1 20 . 1 . 1 8 8 VAL C C 13 173.335 0.021 . 1 . . 247 . . 8 VAL C . 50358 1 21 . 1 . 1 8 8 VAL CA C 13 61.125 . . 1 . . 246 . . 8 VAL CA . 50358 1 22 . 1 . 1 8 8 VAL CB C 13 34.755 . . 1 . . 254 . . 8 VAL CB . 50358 1 23 . 1 . 1 8 8 VAL N N 15 128.530 0.043 . 1 . . 154 . . 8 VAL N . 50358 1 24 . 1 . 1 9 9 VAL H H 1 8.870 0.003 . 1 . . 73 . . 9 VAL H . 50358 1 25 . 1 . 1 9 9 VAL C C 13 175.773 0.016 . 1 . . 173 . . 9 VAL C . 50358 1 26 . 1 . 1 9 9 VAL CA C 13 61.108 . . 1 . . 255 . . 9 VAL CA . 50358 1 27 . 1 . 1 9 9 VAL CB C 13 32.977 . . 1 . . 257 . . 9 VAL CB . 50358 1 28 . 1 . 1 9 9 VAL N N 15 127.402 0.018 . 1 . . 74 . . 9 VAL N . 50358 1 29 . 1 . 1 10 10 LEU H H 1 9.663 0.004 . 1 . . 147 . . 10 LEU H . 50358 1 30 . 1 . 1 10 10 LEU C C 13 175.514 0.015 . 1 . . 263 . . 10 LEU C . 50358 1 31 . 1 . 1 10 10 LEU CA C 13 53.196 0.014 . 1 . . 256 . . 10 LEU CA . 50358 1 32 . 1 . 1 10 10 LEU CB C 13 45.845 0.001 . 1 . . 186 . . 10 LEU CB . 50358 1 33 . 1 . 1 10 10 LEU N N 15 127.059 0.024 . 1 . . 148 . . 10 LEU N . 50358 1 34 . 1 . 1 11 11 LYS H H 1 9.266 0.004 . 1 . . 35 . . 11 LYS H . 50358 1 35 . 1 . 1 11 11 LYS C C 13 175.776 0.011 . 1 . . 515 . . 11 LYS C . 50358 1 36 . 1 . 1 11 11 LYS CA C 13 55.279 . . 1 . . 259 . . 11 LYS CA . 50358 1 37 . 1 . 1 11 11 LYS CB C 13 34.457 . . 1 . . 258 . . 11 LYS CB . 50358 1 38 . 1 . 1 11 11 LYS N N 15 124.589 0.06 . 1 . . 36 . . 11 LYS N . 50358 1 39 . 1 . 1 12 12 VAL H H 1 8.328 0.003 . 1 . . 512 . . 12 VAL H . 50358 1 40 . 1 . 1 12 12 VAL C C 13 175.365 0.011 . 1 . . 262 . . 12 VAL C . 50358 1 41 . 1 . 1 12 12 VAL CA C 13 59.464 0.005 . 1 . . 261 . . 12 VAL CA . 50358 1 42 . 1 . 1 12 12 VAL CB C 13 35.392 . . 1 . . 514 . . 12 VAL CB . 50358 1 43 . 1 . 1 12 12 VAL N N 15 126.926 0.056 . 1 . . 513 . . 12 VAL N . 50358 1 44 . 1 . 1 13 13 GLY H H 1 8.941 0.002 . 1 . . 171 . . 13 GLY H . 50358 1 45 . 1 . 1 13 13 GLY C C 13 174.397 . . 1 . . 489 . . 13 GLY C . 50358 1 46 . 1 . 1 13 13 GLY CA C 13 47.440 . . 1 . . 260 . . 13 GLY CA . 50358 1 47 . 1 . 1 13 13 GLY N N 15 112.346 0.017 . 1 . . 172 . . 13 GLY N . 50358 1 48 . 1 . 1 20 20 VAL C C 13 178.407 0.014 . 1 . . 407 . . 20 VAL C . 50358 1 49 . 1 . 1 21 21 GLY H H 1 8.371 0.003 . 1 . . 47 . . 21 GLY H . 50358 1 50 . 1 . 1 21 21 GLY C C 13 176.147 0.02 . 1 . . 224 . . 21 GLY C . 50358 1 51 . 1 . 1 21 21 GLY CA C 13 46.965 . . 1 . . 410 . . 21 GLY CA . 50358 1 52 . 1 . 1 21 21 GLY N N 15 107.563 0.03 . 1 . . 48 . . 21 GLY N . 50358 1 53 . 1 . 1 22 22 ALA H H 1 7.740 0.003 . 1 . . 149 . . 22 ALA H . 50358 1 54 . 1 . 1 22 22 ALA C C 13 179.754 . . 1 . . 409 . . 22 ALA C . 50358 1 55 . 1 . 1 22 22 ALA N N 15 122.868 0.014 . 1 . . 150 . . 22 ALA N . 50358 1 56 . 1 . 1 24 24 ASN C C 13 178.083 0.02 . 1 . . 264 . . 24 ASN C . 50358 1 57 . 1 . 1 24 24 ASN CA C 13 56.527 . . 1 . . 276 . . 24 ASN CA . 50358 1 58 . 1 . 1 25 25 ARG H H 1 8.163 0.003 . 1 . . 81 . . 25 ARG H . 50358 1 59 . 1 . 1 25 25 ARG C C 13 179.295 0.013 . 1 . . 265 . . 25 ARG C . 50358 1 60 . 1 . 1 25 25 ARG CA C 13 59.379 . . 1 . . 274 . . 25 ARG CA . 50358 1 61 . 1 . 1 25 25 ARG CB C 13 30.268 . . 1 . . 277 . . 25 ARG CB . 50358 1 62 . 1 . 1 25 25 ARG N N 15 117.454 0.03 . 1 . . 82 . . 25 ARG N . 50358 1 63 . 1 . 1 26 26 VAL H H 1 7.285 0.002 . 1 . . 232 . . 26 VAL H . 50358 1 64 . 1 . 1 26 26 VAL C C 13 178.812 0.023 . 1 . . 266 . . 26 VAL C . 50358 1 65 . 1 . 1 26 26 VAL CA C 13 64.668 . . 1 . . 275 . . 26 VAL CA . 50358 1 66 . 1 . 1 26 26 VAL N N 15 112.310 0.038 . 1 . . 233 . . 26 VAL N . 50358 1 67 . 1 . 1 27 27 LEU H H 1 7.540 0.005 . 1 . . 103 . . 27 LEU H . 50358 1 68 . 1 . 1 27 27 LEU C C 13 178.920 0.055 . 1 . . 267 . . 27 LEU C . 50358 1 69 . 1 . 1 27 27 LEU CA C 13 57.080 0.023 . 1 . . 270 . . 27 LEU CA . 50358 1 70 . 1 . 1 27 27 LEU CB C 13 39.795 . . 1 . . 411 . . 27 LEU CB . 50358 1 71 . 1 . 1 27 27 LEU N N 15 121.210 0.037 . 1 . . 104 . . 27 LEU N . 50358 1 72 . 1 . 1 28 28 GLY H H 1 7.759 0.002 . 1 . . 230 . . 28 GLY H . 50358 1 73 . 1 . 1 28 28 GLY C C 13 174.331 0.021 . 1 . . 268 . . 28 GLY C . 50358 1 74 . 1 . 1 28 28 GLY CA C 13 46.378 0.026 . 1 . . 271 . . 28 GLY CA . 50358 1 75 . 1 . 1 28 28 GLY N N 15 103.944 0.034 . 1 . . 231 . . 28 GLY N . 50358 1 76 . 1 . 1 29 29 LYS H H 1 6.751 0.004 . 1 . . 139 . . 29 LYS H . 50358 1 77 . 1 . 1 29 29 LYS C C 13 176.034 0.011 . 1 . . 269 . . 29 LYS C . 50358 1 78 . 1 . 1 29 29 LYS CA C 13 54.716 0.027 . 1 . . 272 . . 29 LYS CA . 50358 1 79 . 1 . 1 29 29 LYS CB C 13 33.377 . . 1 . . 273 . . 29 LYS CB . 50358 1 80 . 1 . 1 29 29 LYS N N 15 115.473 0.051 . 1 . . 140 . . 29 LYS N . 50358 1 81 . 1 . 1 30 30 MET H H 1 7.054 0.002 . 1 . . 101 . . 30 MET H . 50358 1 82 . 1 . 1 30 30 MET C C 13 175.804 0.026 . 1 . . 278 . . 30 MET C . 50358 1 83 . 1 . 1 30 30 MET CA C 13 56.894 0.017 . 1 . . 179 . . 30 MET CA . 50358 1 84 . 1 . 1 30 30 MET CB C 13 32.506 0.076 . 1 . . 178 . . 30 MET CB . 50358 1 85 . 1 . 1 30 30 MET N N 15 122.001 0.011 . 1 . . 102 . . 30 MET N . 50358 1 86 . 1 . 1 31 31 GLU H H 1 8.879 0.002 . 1 . . 15 . . 31 GLU H . 50358 1 87 . 1 . 1 31 31 GLU C C 13 176.904 0.015 . 1 . . 189 . . 31 GLU C . 50358 1 88 . 1 . 1 31 31 GLU CA C 13 57.969 0.018 . 1 . . 188 . . 31 GLU CA . 50358 1 89 . 1 . 1 31 31 GLU CB C 13 29.740 0.045 . 1 . . 190 . . 31 GLU CB . 50358 1 90 . 1 . 1 31 31 GLU N N 15 130.161 0.02 . 1 . . 16 . . 31 GLU N . 50358 1 91 . 1 . 1 32 32 GLY H H 1 8.739 0.002 . 1 . . 45 . . 32 GLY H . 50358 1 92 . 1 . 1 32 32 GLY C C 13 174.543 0.017 . 1 . . 177 . . 32 GLY C . 50358 1 93 . 1 . 1 32 32 GLY CA C 13 45.294 0.003 . 1 . . 176 . . 32 GLY CA . 50358 1 94 . 1 . 1 32 32 GLY N N 15 111.623 0.021 . 1 . . 46 . . 32 GLY N . 50358 1 95 . 1 . 1 33 33 VAL H H 1 7.176 0.002 . 1 . . 129 . . 33 VAL H . 50358 1 96 . 1 . 1 33 33 VAL C C 13 175.713 0.013 . 1 . . 175 . . 33 VAL C . 50358 1 97 . 1 . 1 33 33 VAL CA C 13 64.585 0.009 . 1 . . 174 . . 33 VAL CA . 50358 1 98 . 1 . 1 33 33 VAL CB C 13 32.107 0.023 . 1 . . 279 . . 33 VAL CB . 50358 1 99 . 1 . 1 33 33 VAL N N 15 120.819 0.028 . 1 . . 130 . . 33 VAL N . 50358 1 100 . 1 . 1 34 34 GLU H H 1 9.565 0.003 . 1 . . 165 . . 34 GLU H . 50358 1 101 . 1 . 1 34 34 GLU C C 13 176.580 0.01 . 1 . . 204 . . 34 GLU C . 50358 1 102 . 1 . 1 34 34 GLU CA C 13 57.576 . . 1 . . 205 . . 34 GLU CA . 50358 1 103 . 1 . 1 34 34 GLU CB C 13 31.363 . . 1 . . 284 . . 34 GLU CB . 50358 1 104 . 1 . 1 34 34 GLU N N 15 130.399 0.038 . 1 . . 166 . . 34 GLU N . 50358 1 105 . 1 . 1 35 35 SER H H 1 8.206 0.002 . 1 . . 83 . . 35 SER H . 50358 1 106 . 1 . 1 35 35 SER C C 13 171.527 0.016 . 1 . . 187 . . 35 SER C . 50358 1 107 . 1 . 1 35 35 SER CA C 13 57.680 . . 1 . . 286 . . 35 SER CA . 50358 1 108 . 1 . 1 35 35 SER CB C 13 65.045 . . 1 . . 285 . . 35 SER CB . 50358 1 109 . 1 . 1 35 35 SER N N 15 111.397 0.041 . 1 . . 84 . . 35 SER N . 50358 1 110 . 1 . 1 36 36 PHE H H 1 8.090 0.002 . 1 . . 41 . . 36 PHE H . 50358 1 111 . 1 . 1 36 36 PHE C C 13 172.698 0.018 . 1 . . 280 . . 36 PHE C . 50358 1 112 . 1 . 1 36 36 PHE CA C 13 56.139 0.005 . 1 . . 287 . . 36 PHE CA . 50358 1 113 . 1 . 1 36 36 PHE CB C 13 41.958 0.029 . 1 . . 288 . . 36 PHE CB . 50358 1 114 . 1 . 1 36 36 PHE N N 15 115.218 0.014 . 1 . . 42 . . 36 PHE N . 50358 1 115 . 1 . 1 37 37 ASP H H 1 9.079 0.003 . 1 . . 25 . . 37 ASP H . 50358 1 116 . 1 . 1 37 37 ASP C C 13 174.404 0.01 . 1 . . 281 . . 37 ASP C . 50358 1 117 . 1 . 1 37 37 ASP CA C 13 53.217 . . 1 . . 290 . . 37 ASP CA . 50358 1 118 . 1 . 1 37 37 ASP CB C 13 45.307 . . 1 . . 289 . . 37 ASP CB . 50358 1 119 . 1 . 1 37 37 ASP N N 15 120.213 0.032 . 1 . . 26 . . 37 ASP N . 50358 1 120 . 1 . 1 38 38 ILE H H 1 8.679 0.001 . 1 . . 133 . . 38 ILE H . 50358 1 121 . 1 . 1 38 38 ILE C C 13 174.407 0.012 . 1 . . 282 . . 38 ILE C . 50358 1 122 . 1 . 1 38 38 ILE CA C 13 61.058 0.045 . 1 . . 291 . . 38 ILE CA . 50358 1 123 . 1 . 1 38 38 ILE CB C 13 39.873 . . 1 . . 293 . . 38 ILE CB . 50358 1 124 . 1 . 1 38 38 ILE N N 15 123.864 0.024 . 1 . . 134 . . 38 ILE N . 50358 1 125 . 1 . 1 39 39 ASP H H 1 8.997 0.002 . 1 . . 125 . . 39 ASP H . 50358 1 126 . 1 . 1 39 39 ASP C C 13 176.909 . . 1 . . 283 . . 39 ASP C . 50358 1 127 . 1 . 1 39 39 ASP CA C 13 52.222 . . 1 . . 180 . . 39 ASP CA . 50358 1 128 . 1 . 1 39 39 ASP CB C 13 42.262 . . 1 . . 292 . . 39 ASP CB . 50358 1 129 . 1 . 1 39 39 ASP N N 15 128.687 0.051 . 1 . . 126 . . 39 ASP N . 50358 1 130 . 1 . 1 41 41 LYS C C 13 178.745 0.014 . 1 . . 297 . . 41 LYS C . 50358 1 131 . 1 . 1 41 41 LYS CA C 13 59.509 . . 1 . . 294 . . 41 LYS CA . 50358 1 132 . 1 . 1 41 41 LYS CB C 13 31.894 . . 1 . . 295 . . 41 LYS CB . 50358 1 133 . 1 . 1 42 42 GLU H H 1 7.675 0.003 . 1 . . 55 . . 42 GLU H . 50358 1 134 . 1 . 1 42 42 GLU C C 13 175.282 0.016 . 1 . . 210 . . 42 GLU C . 50358 1 135 . 1 . 1 42 42 GLU CA C 13 55.888 0.025 . 1 . . 211 . . 42 GLU CA . 50358 1 136 . 1 . 1 42 42 GLU CB C 13 30.694 . . 1 . . 296 . . 42 GLU CB . 50358 1 137 . 1 . 1 42 42 GLU N N 15 115.430 0.011 . 1 . . 56 . . 42 GLU N . 50358 1 138 . 1 . 1 43 43 GLN H H 1 7.914 0.003 . 1 . . 99 . . 43 GLN H . 50358 1 139 . 1 . 1 43 43 GLN C C 13 173.020 . . 1 . . 298 . . 43 GLN C . 50358 1 140 . 1 . 1 43 43 GLN CA C 13 57.317 . . 1 . . 299 . . 43 GLN CA . 50358 1 141 . 1 . 1 43 43 GLN CB C 13 25.640 . . 1 . . 300 . . 43 GLN CB . 50358 1 142 . 1 . 1 43 43 GLN N N 15 116.129 0.022 . 1 . . 100 . . 43 GLN N . 50358 1 143 . 1 . 1 44 44 LYS C C 13 175.523 0.007 . 1 . . 304 . . 44 LYS C . 50358 1 144 . 1 . 1 44 44 LYS CA C 13 54.856 . . 1 . . 301 . . 44 LYS CA . 50358 1 145 . 1 . 1 44 44 LYS CB C 13 37.477 . . 1 . . 302 . . 44 LYS CB . 50358 1 146 . 1 . 1 45 45 VAL H H 1 9.358 0.005 . 1 . . 57 . . 45 VAL H . 50358 1 147 . 1 . 1 45 45 VAL C C 13 173.818 0.018 . 1 . . 200 . . 45 VAL C . 50358 1 148 . 1 . 1 45 45 VAL CA C 13 61.024 0.005 . 1 . . 201 . . 45 VAL CA . 50358 1 149 . 1 . 1 45 45 VAL CB C 13 34.888 0.072 . 1 . . 303 . . 45 VAL CB . 50358 1 150 . 1 . 1 45 45 VAL N N 15 128.810 0.063 . 1 . . 58 . . 45 VAL N . 50358 1 151 . 1 . 1 46 46 THR H H 1 8.878 0.006 . 1 . . 71 . . 46 THR H . 50358 1 152 . 1 . 1 46 46 THR C C 13 174.073 0.021 . 1 . . 308 . . 46 THR C . 50358 1 153 . 1 . 1 46 46 THR CA C 13 62.419 0.034 . 1 . . 305 . . 46 THR CA . 50358 1 154 . 1 . 1 46 46 THR CB C 13 69.878 0.077 . 1 . . 306 . . 46 THR CB . 50358 1 155 . 1 . 1 46 46 THR N N 15 124.485 0.043 . 1 . . 72 . . 46 THR N . 50358 1 156 . 1 . 1 47 47 VAL H H 1 9.629 0.004 . 1 . . 69 . . 47 VAL H . 50358 1 157 . 1 . 1 47 47 VAL C C 13 173.453 0.042 . 1 . . 309 . . 47 VAL C . 50358 1 158 . 1 . 1 47 47 VAL CA C 13 61.794 . . 1 . . 310 . . 47 VAL CA . 50358 1 159 . 1 . 1 47 47 VAL CB C 13 34.905 0.072 . 1 . . 307 . . 47 VAL CB . 50358 1 160 . 1 . 1 47 47 VAL N N 15 128.173 0.037 . 1 . . 70 . . 47 VAL N . 50358 1 161 . 1 . 1 48 48 LYS H H 1 8.991 0.003 . 1 . . 21 . . 48 LYS H . 50358 1 162 . 1 . 1 48 48 LYS C C 13 176.508 0.01 . 1 . . 221 . . 48 LYS C . 50358 1 163 . 1 . 1 48 48 LYS CA C 13 54.287 0.065 . 1 . . 222 . . 48 LYS CA . 50358 1 164 . 1 . 1 48 48 LYS CB C 13 35.588 . . 1 . . 311 . . 48 LYS CB . 50358 1 165 . 1 . 1 48 48 LYS N N 15 126.083 0.025 . 1 . . 22 . . 48 LYS N . 50358 1 166 . 1 . 1 49 49 GLY H H 1 8.742 0.005 . 1 . . 127 . . 49 GLY H . 50358 1 167 . 1 . 1 49 49 GLY C C 13 172.321 0.017 . 1 . . 313 . . 49 GLY C . 50358 1 168 . 1 . 1 49 49 GLY CA C 13 45.509 0.0 . 1 . . 312 . . 49 GLY CA . 50358 1 169 . 1 . 1 49 49 GLY N N 15 108.951 0.033 . 1 . . 128 . . 49 GLY N . 50358 1 170 . 1 . 1 50 50 ASN H H 1 8.717 0.003 . 1 . . 3 . . 50 ASN H . 50358 1 171 . 1 . 1 50 50 ASN C C 13 174.168 0.018 . 1 . . 196 . . 50 ASN C . 50358 1 172 . 1 . 1 50 50 ASN CA C 13 52.149 . . 1 . . 316 . . 50 ASN CA . 50358 1 173 . 1 . 1 50 50 ASN CB C 13 37.157 . . 1 . . 315 . . 50 ASN CB . 50358 1 174 . 1 . 1 50 50 ASN N N 15 124.674 0.046 . 1 . . 4 . . 50 ASN N . 50358 1 175 . 1 . 1 51 51 VAL H H 1 7.253 0.004 . 1 . . 63 . . 51 VAL H . 50358 1 176 . 1 . 1 51 51 VAL C C 13 173.871 0.014 . 1 . . 314 . . 51 VAL C . 50358 1 177 . 1 . 1 51 51 VAL CA C 13 58.225 0.014 . 1 . . 317 . . 51 VAL CA . 50358 1 178 . 1 . 1 51 51 VAL CB C 13 35.237 . . 1 . . 318 . . 51 VAL CB . 50358 1 179 . 1 . 1 51 51 VAL N N 15 111.990 0.04 . 1 . . 64 . . 51 VAL N . 50358 1 180 . 1 . 1 52 52 GLU H H 1 8.350 0.002 . 1 . . 250 . . 52 GLU H . 50358 1 181 . 1 . 1 52 52 GLU C C 13 176.242 . . 1 . . 408 . . 52 GLU C . 50358 1 182 . 1 . 1 52 52 GLU N N 15 121.811 0.013 . 1 . . 251 . . 52 GLU N . 50358 1 183 . 1 . 1 53 53 PRO C C 13 178.038 0.013 . 1 . . 323 . . 53 PRO C . 50358 1 184 . 1 . 1 53 53 PRO CA C 13 66.761 . . 1 . . 319 . . 53 PRO CA . 50358 1 185 . 1 . 1 53 53 PRO CB C 13 32.042 . . 1 . . 321 . . 53 PRO CB . 50358 1 186 . 1 . 1 54 54 GLU H H 1 9.007 0.006 . 1 . . 163 . . 54 GLU H . 50358 1 187 . 1 . 1 54 54 GLU C C 13 178.666 0.015 . 1 . . 183 . . 54 GLU C . 50358 1 188 . 1 . 1 54 54 GLU CA C 13 59.260 . . 1 . . 320 . . 54 GLU CA . 50358 1 189 . 1 . 1 54 54 GLU CB C 13 29.213 . . 1 . . 322 . . 54 GLU CB . 50358 1 190 . 1 . 1 54 54 GLU N N 15 115.252 0.053 . 1 . . 164 . . 54 GLU N . 50358 1 191 . 1 . 1 55 55 ALA H H 1 7.297 0.003 . 1 . . 9 . . 55 ALA H . 50358 1 192 . 1 . 1 55 55 ALA C C 13 181.384 0.017 . 1 . . 223 . . 55 ALA C . 50358 1 193 . 1 . 1 55 55 ALA CA C 13 54.821 . . 1 . . 324 . . 55 ALA CA . 50358 1 194 . 1 . 1 55 55 ALA CB C 13 18.461 . . 1 . . 325 . . 55 ALA CB . 50358 1 195 . 1 . 1 55 55 ALA N N 15 121.382 0.021 . 1 . . 10 . . 55 ALA N . 50358 1 196 . 1 . 1 56 56 VAL H H 1 7.826 0.003 . 1 . . 145 . . 56 VAL H . 50358 1 197 . 1 . 1 56 56 VAL C C 13 176.872 0.013 . 1 . . 328 . . 56 VAL C . 50358 1 198 . 1 . 1 56 56 VAL CA C 13 66.711 . . 1 . . 327 . . 56 VAL CA . 50358 1 199 . 1 . 1 56 56 VAL CB C 13 31.988 . . 1 . . 326 . . 56 VAL CB . 50358 1 200 . 1 . 1 56 56 VAL N N 15 120.911 0.021 . 1 . . 146 . . 56 VAL N . 50358 1 201 . 1 . 1 57 57 PHE H H 1 8.722 0.003 . 1 . . 167 . . 57 PHE H . 50358 1 202 . 1 . 1 57 57 PHE C C 13 178.725 0.013 . 1 . . 329 . . 57 PHE C . 50358 1 203 . 1 . 1 57 57 PHE CA C 13 61.947 0.019 . 1 . . 331 . . 57 PHE CA . 50358 1 204 . 1 . 1 57 57 PHE CB C 13 39.481 . . 1 . . 330 . . 57 PHE CB . 50358 1 205 . 1 . 1 57 57 PHE N N 15 119.741 0.024 . 1 . . 168 . . 57 PHE N . 50358 1 206 . 1 . 1 58 58 GLN H H 1 8.873 0.002 . 1 . . 109 . . 58 GLN H . 50358 1 207 . 1 . 1 58 58 GLN C C 13 178.117 0.015 . 1 . . 334 . . 58 GLN C . 50358 1 208 . 1 . 1 58 58 GLN CA C 13 58.994 . . 1 . . 332 . . 58 GLN CA . 50358 1 209 . 1 . 1 58 58 GLN CB C 13 28.419 . . 1 . . 333 . . 58 GLN CB . 50358 1 210 . 1 . 1 58 58 GLN N N 15 118.958 0.027 . 1 . . 110 . . 58 GLN N . 50358 1 211 . 1 . 1 59 59 THR H H 1 8.008 0.005 . 1 . . 141 . . 59 THR H . 50358 1 212 . 1 . 1 59 59 THR C C 13 175.834 . . 1 . . 335 . . 59 THR C . 50358 1 213 . 1 . 1 59 59 THR CA C 13 67.359 . . 1 . . 412 . . 59 THR CA . 50358 1 214 . 1 . 1 59 59 THR CB C 13 68.576 . . 1 . . 413 . . 59 THR CB . 50358 1 215 . 1 . 1 59 59 THR N N 15 116.963 0.051 . 1 . . 142 . . 59 THR N . 50358 1 216 . 1 . 1 60 60 VAL C C 13 178.354 0.013 . 1 . . 494 . . 60 VAL C . 50358 1 217 . 1 . 1 61 61 SER H H 1 8.725 0.002 . 1 . . 135 . . 61 SER H . 50358 1 218 . 1 . 1 61 61 SER C C 13 177.940 0.008 . 1 . . 492 . . 61 SER C . 50358 1 219 . 1 . 1 61 61 SER CA C 13 62.008 . . 1 . . 493 . . 61 SER CA . 50358 1 220 . 1 . 1 61 61 SER N N 15 118.236 0.009 . 1 . . 136 . . 61 SER N . 50358 1 221 . 1 . 1 62 62 LYS H H 1 7.862 0.002 . 1 . . 5 . . 62 LYS H . 50358 1 222 . 1 . 1 62 62 LYS C C 13 177.893 0.03 . 1 . . 341 . . 62 LYS C . 50358 1 223 . 1 . 1 62 62 LYS CA C 13 58.567 . . 1 . . 491 . . 62 LYS CA . 50358 1 224 . 1 . 1 62 62 LYS CB C 13 32.005 . . 1 . . 193 . . 62 LYS CB . 50358 1 225 . 1 . 1 62 62 LYS N N 15 121.225 0.045 . 1 . . 6 . . 62 LYS N . 50358 1 226 . 1 . 1 63 63 THR H H 1 7.660 0.002 . 1 . . 61 . . 63 THR H . 50358 1 227 . 1 . 1 63 63 THR C C 13 176.355 0.016 . 1 . . 342 . . 63 THR C . 50358 1 228 . 1 . 1 63 63 THR CA C 13 63.793 . . 1 . . 337 . . 63 THR CA . 50358 1 229 . 1 . 1 63 63 THR CB C 13 70.653 . . 1 . . 336 . . 63 THR CB . 50358 1 230 . 1 . 1 63 63 THR N N 15 108.718 0.045 . 1 . . 62 . . 63 THR N . 50358 1 231 . 1 . 1 64 64 GLY H H 1 8.097 0.003 . 1 . . 93 . . 64 GLY H . 50358 1 232 . 1 . 1 64 64 GLY C C 13 173.947 0.022 . 1 . . 343 . . 64 GLY C . 50358 1 233 . 1 . 1 64 64 GLY CA C 13 45.034 0.008 . 1 . . 338 . . 64 GLY CA . 50358 1 234 . 1 . 1 64 64 GLY N N 15 109.102 0.011 . 1 . . 94 . . 64 GLY N . 50358 1 235 . 1 . 1 65 65 LYS H H 1 7.420 0.002 . 1 . . 131 . . 65 LYS H . 50358 1 236 . 1 . 1 65 65 LYS C C 13 177.258 0.006 . 1 . . 344 . . 65 LYS C . 50358 1 237 . 1 . 1 65 65 LYS CA C 13 55.016 . . 1 . . 340 . . 65 LYS CA . 50358 1 238 . 1 . 1 65 65 LYS CB C 13 31.347 . . 1 . . 339 . . 65 LYS CB . 50358 1 239 . 1 . 1 65 65 LYS N N 15 120.359 0.017 . 1 . . 132 . . 65 LYS N . 50358 1 240 . 1 . 1 66 66 LYS H H 1 9.060 0.003 . 1 . . 49 . . 66 LYS H . 50358 1 241 . 1 . 1 66 66 LYS C C 13 175.804 . . 1 . . 345 . . 66 LYS C . 50358 1 242 . 1 . 1 66 66 LYS N N 15 126.742 0.013 . 1 . . 50 . . 66 LYS N . 50358 1 243 . 1 . 1 67 67 THR C C 13 172.684 0.014 . 1 . . 353 . . 67 THR C . 50358 1 244 . 1 . 1 67 67 THR CA C 13 63.182 . . 1 . . 511 . . 67 THR CA . 50358 1 245 . 1 . 1 67 67 THR CB C 13 70.946 . . 1 . . 510 . . 67 THR CB . 50358 1 246 . 1 . 1 68 68 SER H H 1 9.027 0.003 . 1 . . 23 . . 68 SER H . 50358 1 247 . 1 . 1 68 68 SER C C 13 174.093 0.02 . 1 . . 352 . . 68 SER C . 50358 1 248 . 1 . 1 68 68 SER CA C 13 57.082 0.075 . 1 . . 347 . . 68 SER CA . 50358 1 249 . 1 . 1 68 68 SER CB C 13 66.224 0.039 . 1 . . 346 . . 68 SER CB . 50358 1 250 . 1 . 1 68 68 SER N N 15 119.233 0.038 . 1 . . 24 . . 68 SER N . 50358 1 251 . 1 . 1 69 69 TYR H H 1 8.954 0.002 . 1 . . 37 . . 69 TYR H . 50358 1 252 . 1 . 1 69 69 TYR C C 13 176.794 0.015 . 1 . . 197 . . 69 TYR C . 50358 1 253 . 1 . 1 69 69 TYR CA C 13 60.738 0.076 . 1 . . 348 . . 69 TYR CA . 50358 1 254 . 1 . 1 69 69 TYR CB C 13 38.080 . . 1 . . 349 . . 69 TYR CB . 50358 1 255 . 1 . 1 69 69 TYR N N 15 121.487 0.016 . 1 . . 38 . . 69 TYR N . 50358 1 256 . 1 . 1 70 70 TRP H H 1 8.868 0.002 . 1 . . 65 . . 70 TRP H . 50358 1 257 . 1 . 1 70 70 TRP C C 13 174.579 . . 1 . . 354 . . 70 TRP C . 50358 1 258 . 1 . 1 70 70 TRP CA C 13 55.907 . . 1 . . 350 . . 70 TRP CA . 50358 1 259 . 1 . 1 70 70 TRP CB C 13 29.905 . . 1 . . 351 . . 70 TRP CB . 50358 1 260 . 1 . 1 70 70 TRP N N 15 127.123 0.043 . 1 . . 66 . . 70 TRP N . 50358 1 261 . 1 . 1 71 71 PRO C C 13 176.078 0.021 . 1 . . 358 . . 71 PRO C . 50358 1 262 . 1 . 1 71 71 PRO CA C 13 63.033 . . 1 . . 509 . . 71 PRO CA . 50358 1 263 . 1 . 1 71 71 PRO CB C 13 31.516 . . 1 . . 508 . . 71 PRO CB . 50358 1 264 . 1 . 1 72 72 VAL H H 1 8.107 0.002 . 1 . . 159 . . 72 VAL H . 50358 1 265 . 1 . 1 72 72 VAL C C 13 176.422 0.046 . 1 . . 357 . . 72 VAL C . 50358 1 266 . 1 . 1 72 72 VAL CA C 13 62.473 0.091 . 1 . . 355 . . 72 VAL CA . 50358 1 267 . 1 . 1 72 72 VAL CB C 13 32.867 0.056 . 1 . . 356 . . 72 VAL CB . 50358 1 268 . 1 . 1 72 72 VAL N N 15 121.144 0.032 . 1 . . 160 . . 72 VAL N . 50358 1 269 . 1 . 1 73 73 GLU H H 1 8.522 0.002 . 1 . . 137 . . 73 GLU H . 50358 1 270 . 1 . 1 73 73 GLU C C 13 176.082 0.027 . 1 . . 359 . . 73 GLU C . 50358 1 271 . 1 . 1 73 73 GLU CA C 13 56.496 0.09 . 1 . . 194 . . 73 GLU CA . 50358 1 272 . 1 . 1 73 73 GLU CB C 13 30.248 . . 1 . . 195 . . 73 GLU CB . 50358 1 273 . 1 . 1 73 73 GLU N N 15 124.532 0.033 . 1 . . 138 . . 73 GLU N . 50358 1 274 . 1 . 1 74 74 ALA H H 1 8.357 0.002 . 1 . . 51 . . 74 ALA H . 50358 1 275 . 1 . 1 74 74 ALA C C 13 177.663 0.012 . 1 . . 405 . . 74 ALA C . 50358 1 276 . 1 . 1 74 74 ALA CA C 13 52.452 0.021 . 1 . . 416 . . 74 ALA CA . 50358 1 277 . 1 . 1 74 74 ALA CB C 13 19.312 0.01 . 1 . . 414 . . 74 ALA CB . 50358 1 278 . 1 . 1 74 74 ALA N N 15 125.372 0.011 . 1 . . 52 . . 74 ALA N . 50358 1 279 . 1 . 1 75 75 GLU H H 1 8.390 0.005 . 1 . . 31 . . 75 GLU H . 50358 1 280 . 1 . 1 75 75 GLU C C 13 176.021 0.028 . 1 . . 403 . . 75 GLU C . 50358 1 281 . 1 . 1 75 75 GLU CA C 13 56.323 0.016 . 1 . . 417 . . 75 GLU CA . 50358 1 282 . 1 . 1 75 75 GLU CB C 13 30.412 0.028 . 1 . . 415 . . 75 GLU CB . 50358 1 283 . 1 . 1 75 75 GLU N N 15 120.509 0.084 . 1 . . 32 . . 75 GLU N . 50358 1 284 . 1 . 1 76 76 ALA H H 1 8.297 0.002 . 1 . . 39 . . 76 ALA H . 50358 1 285 . 1 . 1 76 76 ALA C C 13 177.109 0.012 . 1 . . 404 . . 76 ALA C . 50358 1 286 . 1 . 1 76 76 ALA CA C 13 52.273 0.003 . 1 . . 419 . . 76 ALA CA . 50358 1 287 . 1 . 1 76 76 ALA CB C 13 19.456 0.013 . 1 . . 418 . . 76 ALA CB . 50358 1 288 . 1 . 1 76 76 ALA N N 15 125.189 0.021 . 1 . . 40 . . 76 ALA N . 50358 1 289 . 1 . 1 77 77 GLU H H 1 8.329 0.013 . 1 . . 33 . . 77 GLU H . 50358 1 290 . 1 . 1 77 77 GLU C C 13 174.541 . . 1 . . 406 . . 77 GLU C . 50358 1 291 . 1 . 1 77 77 GLU CA C 13 54.325 . . 1 . . 502 . . 77 GLU CA . 50358 1 292 . 1 . 1 77 77 GLU CB C 13 29.766 . . 1 . . 503 . . 77 GLU CB . 50358 1 293 . 1 . 1 77 77 GLU N N 15 121.537 0.084 . 1 . . 34 . . 77 GLU N . 50358 1 294 . 1 . 1 78 78 PRO C C 13 176.803 0.016 . 1 . . 400 . . 78 PRO C . 50358 1 295 . 1 . 1 78 78 PRO CA C 13 63.066 . . 1 . . 420 . . 78 PRO CA . 50358 1 296 . 1 . 1 78 78 PRO CB C 13 32.067 . . 1 . . 423 . . 78 PRO CB . 50358 1 297 . 1 . 1 79 79 LYS H H 1 8.425 0.002 . 1 . . 115 . . 79 LYS H . 50358 1 298 . 1 . 1 79 79 LYS C C 13 176.302 0.01 . 1 . . 402 . . 79 LYS C . 50358 1 299 . 1 . 1 79 79 LYS CA C 13 55.924 0.01 . 1 . . 421 . . 79 LYS CA . 50358 1 300 . 1 . 1 79 79 LYS CB C 13 33.137 0.078 . 1 . . 422 . . 79 LYS CB . 50358 1 301 . 1 . 1 79 79 LYS N N 15 122.288 0.03 . 1 . . 116 . . 79 LYS N . 50358 1 302 . 1 . 1 80 80 ALA H H 1 8.405 0.003 . 1 . . 234 . . 80 ALA H . 50358 1 303 . 1 . 1 80 80 ALA C C 13 177.659 0.012 . 1 . . 399 . . 80 ALA C . 50358 1 304 . 1 . 1 80 80 ALA CA C 13 52.387 0.018 . 1 . . 424 . . 80 ALA CA . 50358 1 305 . 1 . 1 80 80 ALA CB C 13 19.320 0.018 . 1 . . 425 . . 80 ALA CB . 50358 1 306 . 1 . 1 80 80 ALA N N 15 126.252 0.01 . 1 . . 235 . . 80 ALA N . 50358 1 307 . 1 . 1 81 81 GLU H H 1 8.402 0.005 . 1 . . 248 . . 81 GLU H . 50358 1 308 . 1 . 1 81 81 GLU C C 13 175.998 . . 1 . . 401 . . 81 GLU C . 50358 1 309 . 1 . 1 81 81 GLU CA C 13 56.168 . . 1 . . 426 . . 81 GLU CA . 50358 1 310 . 1 . 1 81 81 GLU CB C 13 30.378 . . 1 . . 427 . . 81 GLU CB . 50358 1 311 . 1 . 1 81 81 GLU N N 15 120.657 0.027 . 1 . . 249 . . 81 GLU N . 50358 1 312 . 1 . 1 82 82 ALA H H 1 8.288 0.002 . 1 . . 499 . . 82 ALA H . 50358 1 313 . 1 . 1 82 82 ALA C C 13 177.404 . . 1 . . 504 . . 82 ALA C . 50358 1 314 . 1 . 1 82 82 ALA CA C 13 52.314 0.012 . 1 . . 501 . . 82 ALA CA . 50358 1 315 . 1 . 1 82 82 ALA CB C 13 19.483 . . 1 . . 507 . . 82 ALA CB . 50358 1 316 . 1 . 1 82 82 ALA N N 15 125.171 0.021 . 1 . . 500 . . 82 ALA N . 50358 1 317 . 1 . 1 83 83 ASP H H 1 8.334 0.014 . 1 . . 495 . . 83 ASP H . 50358 1 318 . 1 . 1 83 83 ASP C C 13 174.438 . . 1 . . 505 . . 83 ASP C . 50358 1 319 . 1 . 1 83 83 ASP CA C 13 52.326 . . 1 . . 506 . . 83 ASP CA . 50358 1 320 . 1 . 1 83 83 ASP CB C 13 40.964 . . 1 . . 496 . . 83 ASP CB . 50358 1 321 . 1 . 1 83 83 ASP N N 15 121.519 0.077 . 1 . . 497 . . 83 ASP N . 50358 1 322 . 1 . 1 84 84 PRO C C 13 176.947 0.008 . 1 . . 398 . . 84 PRO C . 50358 1 323 . 1 . 1 84 84 PRO CA C 13 63.266 . . 1 . . 428 . . 84 PRO CA . 50358 1 324 . 1 . 1 84 84 PRO CB C 13 32.241 . . 1 . . 498 . . 84 PRO CB . 50358 1 325 . 1 . 1 85 85 LYS H H 1 8.439 0.001 . 1 . . 19 . . 85 LYS H . 50358 1 326 . 1 . 1 85 85 LYS C C 13 176.626 0.011 . 1 . . 198 . . 85 LYS C . 50358 1 327 . 1 . 1 85 85 LYS CA C 13 56.293 0.001 . 1 . . 199 . . 85 LYS CA . 50358 1 328 . 1 . 1 85 85 LYS CB C 13 32.542 . . 1 . . 429 . . 85 LYS CB . 50358 1 329 . 1 . 1 85 85 LYS N N 15 121.345 0.025 . 1 . . 20 . . 85 LYS N . 50358 1 330 . 1 . 1 86 86 VAL H H 1 8.076 0.002 . 1 . . 67 . . 86 VAL H . 50358 1 331 . 1 . 1 86 86 VAL C C 13 176.045 0.014 . 1 . . 215 . . 86 VAL C . 50358 1 332 . 1 . 1 86 86 VAL CA C 13 62.230 0.005 . 1 . . 430 . . 86 VAL CA . 50358 1 333 . 1 . 1 86 86 VAL CB C 13 32.813 0.069 . 1 . . 216 . . 86 VAL CB . 50358 1 334 . 1 . 1 86 86 VAL N N 15 121.681 0.018 . 1 . . 68 . . 86 VAL N . 50358 1 335 . 1 . 1 87 87 GLU H H 1 8.511 0.001 . 1 . . 113 . . 87 GLU H . 50358 1 336 . 1 . 1 87 87 GLU C C 13 176.401 0.012 . 1 . . 396 . . 87 GLU C . 50358 1 337 . 1 . 1 87 87 GLU CA C 13 56.400 0.004 . 1 . . 431 . . 87 GLU CA . 50358 1 338 . 1 . 1 87 87 GLU CB C 13 30.546 0.006 . 1 . . 432 . . 87 GLU CB . 50358 1 339 . 1 . 1 87 87 GLU N N 15 125.208 0.036 . 1 . . 114 . . 87 GLU N . 50358 1 340 . 1 . 1 88 88 THR H H 1 8.287 0.002 . 1 . . 107 . . 88 THR H . 50358 1 341 . 1 . 1 88 88 THR C C 13 174.381 0.012 . 1 . . 397 . . 88 THR C . 50358 1 342 . 1 . 1 88 88 THR CA C 13 61.973 0.012 . 1 . . 433 . . 88 THR CA . 50358 1 343 . 1 . 1 88 88 THR CB C 13 69.917 0.004 . 1 . . 434 . . 88 THR CB . 50358 1 344 . 1 . 1 88 88 THR N N 15 116.906 0.025 . 1 . . 108 . . 88 THR N . 50358 1 345 . 1 . 1 89 89 VAL H H 1 8.315 0.002 . 1 . . 236 . . 89 VAL H . 50358 1 346 . 1 . 1 89 89 VAL C C 13 176.192 0.008 . 1 . . 395 . . 89 VAL C . 50358 1 347 . 1 . 1 89 89 VAL CA C 13 62.240 0.014 . 1 . . 436 . . 89 VAL CA . 50358 1 348 . 1 . 1 89 89 VAL CB C 13 32.861 0.003 . 1 . . 435 . . 89 VAL CB . 50358 1 349 . 1 . 1 89 89 VAL N N 15 123.648 0.03 . 1 . . 237 . . 89 VAL N . 50358 1 350 . 1 . 1 90 90 THR H H 1 8.317 0.002 . 1 . . 85 . . 90 THR H . 50358 1 351 . 1 . 1 90 90 THR C C 13 174.308 0.017 . 1 . . 394 . . 90 THR C . 50358 1 352 . 1 . 1 90 90 THR CA C 13 61.943 0.046 . 1 . . 438 . . 90 THR CA . 50358 1 353 . 1 . 1 90 90 THR CB C 13 69.817 0.038 . 1 . . 437 . . 90 THR CB . 50358 1 354 . 1 . 1 90 90 THR N N 15 119.100 0.024 . 1 . . 86 . . 90 THR N . 50358 1 355 . 1 . 1 91 91 GLU H H 1 8.470 0.005 . 1 . . 91 . . 91 GLU H . 50358 1 356 . 1 . 1 91 91 GLU C C 13 176.353 0.01 . 1 . . 229 . . 91 GLU C . 50358 1 357 . 1 . 1 91 91 GLU CA C 13 56.401 0.053 . 1 . . 227 . . 91 GLU CA . 50358 1 358 . 1 . 1 91 91 GLU CB C 13 30.573 0.018 . 1 . . 228 . . 91 GLU CB . 50358 1 359 . 1 . 1 91 91 GLU N N 15 124.232 0.024 . 1 . . 92 . . 91 GLU N . 50358 1 360 . 1 . 1 92 92 THR H H 1 8.329 0.002 . 1 . . 157 . . 92 THR H . 50358 1 361 . 1 . 1 92 92 THR C C 13 174.369 0.012 . 1 . . 181 . . 92 THR C . 50358 1 362 . 1 . 1 92 92 THR CA C 13 62.067 0.031 . 1 . . 182 . . 92 THR CA . 50358 1 363 . 1 . 1 92 92 THR CB C 13 69.862 0.012 . 1 . . 439 . . 92 THR CB . 50358 1 364 . 1 . 1 92 92 THR N N 15 117.114 0.037 . 1 . . 158 . . 92 THR N . 50358 1 365 . 1 . 1 93 93 LYS H H 1 8.492 0.003 . 1 . . 7 . . 93 LYS H . 50358 1 366 . 1 . 1 93 93 LYS C C 13 176.616 0.016 . 1 . . 393 . . 93 LYS C . 50358 1 367 . 1 . 1 93 93 LYS CA C 13 56.205 0.011 . 1 . . 440 . . 93 LYS CA . 50358 1 368 . 1 . 1 93 93 LYS CB C 13 33.154 0.05 . 1 . . 441 . . 93 LYS CB . 50358 1 369 . 1 . 1 93 93 LYS N N 15 124.925 0.042 . 1 . . 8 . . 93 LYS N . 50358 1 370 . 1 . 1 94 94 THR H H 1 8.321 0.002 . 1 . . 17 . . 94 THR H . 50358 1 371 . 1 . 1 94 94 THR C C 13 174.737 0.015 . 1 . . 206 . . 94 THR C . 50358 1 372 . 1 . 1 94 94 THR CA C 13 61.930 0.003 . 1 . . 208 . . 94 THR CA . 50358 1 373 . 1 . 1 94 94 THR CB C 13 69.975 0.001 . 1 . . 207 . . 94 THR CB . 50358 1 374 . 1 . 1 94 94 THR N N 15 116.249 0.044 . 1 . . 18 . . 94 THR N . 50358 1 375 . 1 . 1 95 95 GLU H H 1 8.521 0.001 . 1 . . 87 . . 95 GLU H . 50358 1 376 . 1 . 1 95 95 GLU C C 13 176.389 0.012 . 1 . . 388 . . 95 GLU C . 50358 1 377 . 1 . 1 95 95 GLU CA C 13 56.736 0.026 . 1 . . 442 . . 95 GLU CA . 50358 1 378 . 1 . 1 95 95 GLU CB C 13 30.273 0.006 . 1 . . 443 . . 95 GLU CB . 50358 1 379 . 1 . 1 95 95 GLU N N 15 123.537 0.018 . 1 . . 88 . . 95 GLU N . 50358 1 380 . 1 . 1 96 96 ALA H H 1 8.337 0.002 . 1 . . 169 . . 96 ALA H . 50358 1 381 . 1 . 1 96 96 ALA C C 13 177.946 0.008 . 1 . . 391 . . 96 ALA C . 50358 1 382 . 1 . 1 96 96 ALA CA C 13 52.730 0.062 . 1 . . 461 . . 96 ALA CA . 50358 1 383 . 1 . 1 96 96 ALA CB C 13 19.313 0.043 . 1 . . 462 . . 96 ALA CB . 50358 1 384 . 1 . 1 96 96 ALA N N 15 124.641 0.056 . 1 . . 170 . . 96 ALA N . 50358 1 385 . 1 . 1 97 97 GLU H H 1 8.320 0.002 . 1 . . 161 . . 97 GLU H . 50358 1 386 . 1 . 1 97 97 GLU C C 13 176.807 0.024 . 1 . . 389 . . 97 GLU C . 50358 1 387 . 1 . 1 97 97 GLU CA C 13 56.575 0.08 . 1 . . 463 . . 97 GLU CA . 50358 1 388 . 1 . 1 97 97 GLU CB C 13 30.467 0.018 . 1 . . 464 . . 97 GLU CB . 50358 1 389 . 1 . 1 97 97 GLU N N 15 119.968 0.032 . 1 . . 162 . . 97 GLU N . 50358 1 390 . 1 . 1 98 98 THR H H 1 8.220 0.014 . 1 . . 1 . . 98 THR H . 50358 1 391 . 1 . 1 98 98 THR C C 13 174.502 0.012 . 1 . . 392 . . 98 THR C . 50358 1 392 . 1 . 1 98 98 THR CA C 13 62.208 . . 1 . . 465 . . 98 THR CA . 50358 1 393 . 1 . 1 98 98 THR CB C 13 69.839 0.057 . 1 . . 466 . . 98 THR CB . 50358 1 394 . 1 . 1 98 98 THR N N 15 116.097 0.053 . 1 . . 2 . . 98 THR N . 50358 1 395 . 1 . 1 99 99 LYS H H 1 8.393 0.003 . 1 . . 123 . . 99 LYS H . 50358 1 396 . 1 . 1 99 99 LYS C C 13 176.594 0.025 . 1 . . 390 . . 99 LYS C . 50358 1 397 . 1 . 1 99 99 LYS CA C 13 56.304 . . 1 . . 488 . . 99 LYS CA . 50358 1 398 . 1 . 1 99 99 LYS CB C 13 32.993 . . 1 . . 467 . . 99 LYS CB . 50358 1 399 . 1 . 1 99 99 LYS N N 15 124.460 0.045 . 1 . . 124 . . 99 LYS N . 50358 1 400 . 1 . 1 100 100 THR H H 1 8.218 0.003 . 1 . . 366 . . 100 THR H . 50358 1 401 . 1 . 1 100 100 THR C C 13 174.429 0.006 . 1 . . 386 . . 100 THR C . 50358 1 402 . 1 . 1 100 100 THR CA C 13 61.900 . . 1 . . 468 . . 100 THR CA . 50358 1 403 . 1 . 1 100 100 THR CB C 13 69.847 . . 1 . . 469 . . 100 THR CB . 50358 1 404 . 1 . 1 100 100 THR N N 15 116.235 0.037 . 1 . . 367 . . 100 THR N . 50358 1 405 . 1 . 1 101 101 GLU H H 1 8.465 0.002 . 1 . . 121 . . 101 GLU H . 50358 1 406 . 1 . 1 101 101 GLU C C 13 175.938 0.014 . 1 . . 385 . . 101 GLU C . 50358 1 407 . 1 . 1 101 101 GLU CA C 13 56.409 0.03 . 1 . . 203 . . 101 GLU CA . 50358 1 408 . 1 . 1 101 101 GLU CB C 13 30.530 0.031 . 1 . . 202 . . 101 GLU CB . 50358 1 409 . 1 . 1 101 101 GLU N N 15 123.846 0.036 . 1 . . 122 . . 101 GLU N . 50358 1 410 . 1 . 1 102 102 ALA H H 1 8.333 0.002 . 1 . . 79 . . 102 ALA H . 50358 1 411 . 1 . 1 102 102 ALA C C 13 177.409 0.015 . 1 . . 384 . . 102 ALA C . 50358 1 412 . 1 . 1 102 102 ALA CA C 13 52.304 0.068 . 1 . . 470 . . 102 ALA CA . 50358 1 413 . 1 . 1 102 102 ALA CB C 13 19.267 0.068 . 1 . . 471 . . 102 ALA CB . 50358 1 414 . 1 . 1 102 102 ALA N N 15 125.787 0.037 . 1 . . 80 . . 102 ALA N . 50358 1 415 . 1 . 1 103 103 LYS H H 1 8.317 0.004 . 1 . . 59 . . 103 LYS H . 50358 1 416 . 1 . 1 103 103 LYS C C 13 176.549 0.011 . 1 . . 383 . . 103 LYS C . 50358 1 417 . 1 . 1 103 103 LYS CA C 13 56.075 0.024 . 1 . . 473 . . 103 LYS CA . 50358 1 418 . 1 . 1 103 103 LYS CB C 13 33.060 . . 1 . . 472 . . 103 LYS CB . 50358 1 419 . 1 . 1 103 103 LYS N N 15 121.621 0.043 . 1 . . 60 . . 103 LYS N . 50358 1 420 . 1 . 1 104 104 VAL H H 1 8.232 0.002 . 1 . . 105 . . 104 VAL H . 50358 1 421 . 1 . 1 104 104 VAL C C 13 175.755 0.023 . 1 . . 214 . . 104 VAL C . 50358 1 422 . 1 . 1 104 104 VAL CA C 13 62.181 0.014 . 1 . . 213 . . 104 VAL CA . 50358 1 423 . 1 . 1 104 104 VAL CB C 13 32.958 0.014 . 1 . . 212 . . 104 VAL CB . 50358 1 424 . 1 . 1 104 104 VAL N N 15 122.041 0.008 . 1 . . 106 . . 104 VAL N . 50358 1 425 . 1 . 1 105 105 ASP H H 1 8.438 0.002 . 1 . . 111 . . 105 ASP H . 50358 1 426 . 1 . 1 105 105 ASP C C 13 175.812 0.02 . 1 . . 382 . . 105 ASP C . 50358 1 427 . 1 . 1 105 105 ASP CA C 13 54.126 0.005 . 1 . . 475 . . 105 ASP CA . 50358 1 428 . 1 . 1 105 105 ASP CB C 13 41.281 0.01 . 1 . . 474 . . 105 ASP CB . 50358 1 429 . 1 . 1 105 105 ASP N N 15 124.628 0.028 . 1 . . 112 . . 105 ASP N . 50358 1 430 . 1 . 1 106 106 ALA H H 1 8.238 0.002 . 1 . . 13 . . 106 ALA H . 50358 1 431 . 1 . 1 106 106 ALA C C 13 177.647 0.013 . 1 . . 225 . . 106 ALA C . 50358 1 432 . 1 . 1 106 106 ALA CA C 13 52.500 0.049 . 1 . . 476 . . 106 ALA CA . 50358 1 433 . 1 . 1 106 106 ALA CB C 13 19.376 0.021 . 1 . . 477 . . 106 ALA CB . 50358 1 434 . 1 . 1 106 106 ALA N N 15 125.152 0.021 . 1 . . 14 . . 106 ALA N . 50358 1 435 . 1 . 1 107 107 LYS H H 1 8.306 0.002 . 1 . . 151 . . 107 LYS H . 50358 1 436 . 1 . 1 107 107 LYS C C 13 176.321 0.014 . 1 . . 380 . . 107 LYS C . 50358 1 437 . 1 . 1 107 107 LYS CA C 13 56.249 0.047 . 1 . . 479 . . 107 LYS CA . 50358 1 438 . 1 . 1 107 107 LYS CB C 13 32.884 0.004 . 1 . . 478 . . 107 LYS CB . 50358 1 439 . 1 . 1 107 107 LYS N N 15 120.555 0.031 . 1 . . 152 . . 107 LYS N . 50358 1 440 . 1 . 1 108 108 ALA H H 1 8.232 0.006 . 1 . . 364 . . 108 ALA H . 50358 1 441 . 1 . 1 108 108 ALA C C 13 177.384 0.013 . 1 . . 379 . . 108 ALA C . 50358 1 442 . 1 . 1 108 108 ALA CA C 13 52.544 . . 1 . . 487 . . 108 ALA CA . 50358 1 443 . 1 . 1 108 108 ALA CB C 13 19.280 . . 1 . . 486 . . 108 ALA CB . 50358 1 444 . 1 . 1 108 108 ALA N N 15 125.116 0.017 . 1 . . 365 . . 108 ALA N . 50358 1 445 . 1 . 1 109 109 ASP H H 1 8.317 0.007 . 1 . . 362 . . 109 ASP H . 50358 1 446 . 1 . 1 109 109 ASP C C 13 176.047 0.017 . 1 . . 378 . . 109 ASP C . 50358 1 447 . 1 . 1 109 109 ASP CA C 13 54.365 0.009 . 1 . . 480 . . 109 ASP CA . 50358 1 448 . 1 . 1 109 109 ASP CB C 13 41.094 0.008 . 1 . . 482 . . 109 ASP CB . 50358 1 449 . 1 . 1 109 109 ASP N N 15 119.968 0.008 . 1 . . 363 . . 109 ASP N . 50358 1 450 . 1 . 1 110 110 VAL H H 1 7.980 0.002 . 1 . . 43 . . 110 VAL H . 50358 1 451 . 1 . 1 110 110 VAL C C 13 175.947 0.059 . 1 . . 377 . . 110 VAL C . 50358 1 452 . 1 . 1 110 110 VAL CA C 13 61.884 0.051 . 1 . . 481 . . 110 VAL CA . 50358 1 453 . 1 . 1 110 110 VAL CB C 13 32.934 0.05 . 1 . . 483 . . 110 VAL CB . 50358 1 454 . 1 . 1 110 110 VAL N N 15 119.087 0.017 . 1 . . 44 . . 110 VAL N . 50358 1 455 . 1 . 1 111 111 GLU H H 1 8.413 0.002 . 1 . . 360 . . 111 GLU H . 50358 1 456 . 1 . 1 111 111 GLU C C 13 174.419 . . 1 . . 381 . . 111 GLU C . 50358 1 457 . 1 . 1 111 111 GLU CA C 13 54.197 . . 1 . . 485 . . 111 GLU CA . 50358 1 458 . 1 . 1 111 111 GLU CB C 13 29.801 . . 1 . . 484 . . 111 GLU CB . 50358 1 459 . 1 . 1 111 111 GLU N N 15 126.031 0.048 . 1 . . 361 . . 111 GLU N . 50358 1 460 . 1 . 1 112 112 PRO C C 13 176.886 0.015 . 1 . . 376 . . 112 PRO C . 50358 1 461 . 1 . 1 112 112 PRO CA C 13 63.151 . . 1 . . 460 . . 112 PRO CA . 50358 1 462 . 1 . 1 112 112 PRO CB C 13 32.111 . . 1 . . 490 . . 112 PRO CB . 50358 1 463 . 1 . 1 113 113 LYS H H 1 8.398 0.002 . 1 . . 53 . . 113 LYS H . 50358 1 464 . 1 . 1 113 113 LYS C C 13 176.441 0.01 . 1 . . 375 . . 113 LYS C . 50358 1 465 . 1 . 1 113 113 LYS CA C 13 55.964 0.001 . 1 . . 459 . . 113 LYS CA . 50358 1 466 . 1 . 1 113 113 LYS CB C 13 33.146 0.016 . 1 . . 458 . . 113 LYS CB . 50358 1 467 . 1 . 1 113 113 LYS N N 15 121.875 0.036 . 1 . . 54 . . 113 LYS N . 50358 1 468 . 1 . 1 114 114 ALA H H 1 8.364 0.002 . 1 . . 29 . . 114 ALA H . 50358 1 469 . 1 . 1 114 114 ALA C C 13 177.582 0.011 . 1 . . 374 . . 114 ALA C . 50358 1 470 . 1 . 1 114 114 ALA CA C 13 52.493 0.037 . 1 . . 457 . . 114 ALA CA . 50358 1 471 . 1 . 1 114 114 ALA CB C 13 19.209 0.009 . 1 . . 456 . . 114 ALA CB . 50358 1 472 . 1 . 1 114 114 ALA N N 15 126.163 0.03 . 1 . . 30 . . 114 ALA N . 50358 1 473 . 1 . 1 115 115 ALA H H 1 8.339 0.004 . 1 . . 117 . . 115 ALA H . 50358 1 474 . 1 . 1 115 115 ALA C C 13 177.959 0.007 . 1 . . 373 . . 115 ALA C . 50358 1 475 . 1 . 1 115 115 ALA CA C 13 52.542 0.012 . 1 . . 184 . . 115 ALA CA . 50358 1 476 . 1 . 1 115 115 ALA CB C 13 19.266 0.066 . 1 . . 185 . . 115 ALA CB . 50358 1 477 . 1 . 1 115 115 ALA N N 15 123.679 0.043 . 1 . . 118 . . 115 ALA N . 50358 1 478 . 1 . 1 116 116 GLU H H 1 8.354 0.003 . 1 . . 11 . . 116 GLU H . 50358 1 479 . 1 . 1 116 116 GLU C C 13 176.337 0.016 . 1 . . 371 . . 116 GLU C . 50358 1 480 . 1 . 1 116 116 GLU CA C 13 56.525 0.013 . 1 . . 454 . . 116 GLU CA . 50358 1 481 . 1 . 1 116 116 GLU CB C 13 30.297 0.053 . 1 . . 455 . . 116 GLU CB . 50358 1 482 . 1 . 1 116 116 GLU N N 15 120.166 0.034 . 1 . . 12 . . 116 GLU N . 50358 1 483 . 1 . 1 117 117 ALA H H 1 8.267 0.002 . 1 . . 155 . . 117 ALA H . 50358 1 484 . 1 . 1 117 117 ALA C C 13 177.673 0.009 . 1 . . 217 . . 117 ALA C . 50358 1 485 . 1 . 1 117 117 ALA CA C 13 52.545 . . 1 . . 219 . . 117 ALA CA . 50358 1 486 . 1 . 1 117 117 ALA CB C 13 19.383 . . 1 . . 218 . . 117 ALA CB . 50358 1 487 . 1 . 1 117 117 ALA N N 15 124.736 0.075 . 1 . . 156 . . 117 ALA N . 50358 1 488 . 1 . 1 118 118 GLU H H 1 8.346 0.002 . 1 . . 119 . . 118 GLU H . 50358 1 489 . 1 . 1 118 118 GLU C C 13 176.635 0.015 . 1 . . 372 . . 118 GLU C . 50358 1 490 . 1 . 1 118 118 GLU CA C 13 56.549 . . 1 . . 452 . . 118 GLU CA . 50358 1 491 . 1 . 1 118 118 GLU CB C 13 30.460 . . 1 . . 453 . . 118 GLU CB . 50358 1 492 . 1 . 1 118 118 GLU N N 15 120.139 0.034 . 1 . . 120 . . 118 GLU N . 50358 1 493 . 1 . 1 119 119 THR H H 1 8.218 0.002 . 1 . . 75 . . 119 THR H . 50358 1 494 . 1 . 1 119 119 THR C C 13 174.158 . . 1 . . 370 . . 119 THR C . 50358 1 495 . 1 . 1 119 119 THR CA C 13 61.967 0.039 . 1 . . 449 . . 119 THR CA . 50358 1 496 . 1 . 1 119 119 THR CB C 13 69.862 0.045 . 1 . . 448 . . 119 THR CB . 50358 1 497 . 1 . 1 119 119 THR N N 15 116.312 0.03 . 1 . . 76 . . 119 THR N . 50358 1 498 . 1 . 1 120 120 LYS H H 1 8.405 0.003 . 1 . . 77 . . 120 LYS H . 50358 1 499 . 1 . 1 120 120 LYS C C 13 174.369 . . 1 . . 387 . . 120 LYS C . 50358 1 500 . 1 . 1 120 120 LYS CA C 13 54.222 . . 1 . . 450 . . 120 LYS CA . 50358 1 501 . 1 . 1 120 120 LYS CB C 13 32.608 . . 1 . . 451 . . 120 LYS CB . 50358 1 502 . 1 . 1 120 120 LYS N N 15 125.748 0.048 . 1 . . 78 . . 120 LYS N . 50358 1 503 . 1 . 1 121 121 PRO C C 13 176.954 0.009 . 1 . . 368 . . 121 PRO C . 50358 1 504 . 1 . 1 121 121 PRO CA C 13 63.125 . . 1 . . 446 . . 121 PRO CA . 50358 1 505 . 1 . 1 121 121 PRO CB C 13 32.250 . . 1 . . 447 . . 121 PRO CB . 50358 1 506 . 1 . 1 122 122 SER H H 1 8.474 0.002 . 1 . . 27 . . 122 SER H . 50358 1 507 . 1 . 1 122 122 SER C C 13 173.679 0.012 . 1 . . 191 . . 122 SER C . 50358 1 508 . 1 . 1 122 122 SER CA C 13 58.509 0.001 . 1 . . 209 . . 122 SER CA . 50358 1 509 . 1 . 1 122 122 SER CB C 13 63.909 0.001 . 1 . . 192 . . 122 SER CB . 50358 1 510 . 1 . 1 122 122 SER N N 15 116.837 0.028 . 1 . . 28 . . 122 SER N . 50358 1 511 . 1 . 1 123 123 GLN H H 1 7.979 0.001 . 1 . . 89 . . 123 GLN H . 50358 1 512 . 1 . 1 123 123 GLN C C 13 180.374 . . 1 . . 369 . . 123 GLN C . 50358 1 513 . 1 . 1 123 123 GLN CA C 13 57.399 . . 1 . . 444 . . 123 GLN CA . 50358 1 514 . 1 . 1 123 123 GLN CB C 13 30.545 . . 1 . . 445 . . 123 GLN CB . 50358 1 515 . 1 . 1 123 123 GLN N N 15 126.572 0.012 . 1 . . 90 . . 123 GLN N . 50358 1 stop_ save_