data_51294 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51294 _Entry.Title ; Backbone assignment of Hepatitis B virus core protein Cp149 dimer by solution NMR at pH 7.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-27 _Entry.Accession_date 2022-01-27 _Entry.Last_release_date 2022-01-27 _Entry.Original_release_date 2022-01-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'H, N, CO and Ca chemical shifts of Hepatitis B virus (HBV) core protein (Cp149) dimer by solution NMR at pH 7.5' _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 Lauriane Lecoq . . . 0000-0002-5995-3733 51294 2 Mathilde Briday . . . . 51294 3 Anja Bockmann . . . . 51294 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Molecular Microbiology and Structural Biochemistry (MMSB)' . 51294 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51294 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 182 51294 '15N chemical shifts' 100 51294 '1H chemical shifts' 100 51294 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 2 . . 2022-09-09 2022-01-27 update BMRB 'update entry citation' 51294 1 . . 2022-07-13 2022-01-27 original author 'original release' 51294 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15969 'Solution NMR assignments of HBV Cp149 dimer at pH 9.6' 51294 BMRB 27317 '13C-detection solid-state NMR assignment of HBV Cp149 capsid bound with Triton X-100 at 17.5 kHz MAS' 51294 BMRB 27845 '1H-detection solid-state NMR assignment of HBV Cp149 capsid bound with Triton X-100 at 100 kHz MAS' 51294 BMRB 28122 '1H and 13C-detection solid-state NMR assignment of HBV Cp149 capsid' 51294 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51294 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36042894 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Pharmacomodulation of a ligand targeting the HBV capsid hydrophobic pocket ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 13 _Citation.Journal_issue 30 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _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 8840 _Citation.Page_last 8847 _Citation.Year 2022 _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 Mathilde Briday . . . . 51294 1 2 Francois Hallle . . . . 51294 1 3 Lauriane Lecoq . . . . 51294 1 4 Sylvie Radix . . . . 51294 1 5 Juliette Martin . . . . 51294 1 6 Roland Montserret . . . . 51294 1 7 Marie Dujardin . . . . 51294 1 8 Marie-Laure Fogeron . . . . 51294 1 9 Michael Nassal . . . . 51294 1 10 Beat Meier . . . . 51294 1 11 Thierry Lomberget . . . . 51294 1 12 Anja Bockmann . . . . 51294 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Core protein' 51294 1 Cp149 51294 1 Dimer 51294 1 HBV 51294 1 'Hepatitis B virus' 51294 1 'Solution NMR' 51294 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51294 _Assembly.ID 1 _Assembly.Name 'Cp149 dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 37500 _Assembly.Enzyme_commission_number . _Assembly.Details Dimer _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 'Cp149, chain 1' 1 $entity_1 . . yes native no no . . . 51294 1 2 'Cp149, chain 2' 1 $entity_1 . . no native no no . . . 51294 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'HBV capsid assembly' 51294 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51294 _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 ; MDIDPYKEFGATVELLSFLP SDFFPSVRDLLDTASALYRE ALESPEHCSPHHTALRQAIL CWGELMTLATWVGVNLEDPA SRDLVVSYVNTNMGLKFRQL LWFHISCLTFGRETVIEYLV SFGVWIRTPPAYRPPNAPIL STLPETTVV ; _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 149 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'reduced form' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P03146 . . . . . . . . . . . . . . . . 51294 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Assembly into capsid' 51294 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 . MET . 51294 1 2 . ASP . 51294 1 3 . ILE . 51294 1 4 . ASP . 51294 1 5 . PRO . 51294 1 6 . TYR . 51294 1 7 . LYS . 51294 1 8 . GLU . 51294 1 9 . PHE . 51294 1 10 . GLY . 51294 1 11 . ALA . 51294 1 12 . THR . 51294 1 13 . VAL . 51294 1 14 . GLU . 51294 1 15 . LEU . 51294 1 16 . LEU . 51294 1 17 . SER . 51294 1 18 . PHE . 51294 1 19 . LEU . 51294 1 20 . PRO . 51294 1 21 . SER . 51294 1 22 . ASP . 51294 1 23 . PHE . 51294 1 24 . PHE . 51294 1 25 . PRO . 51294 1 26 . SER . 51294 1 27 . VAL . 51294 1 28 . ARG . 51294 1 29 . ASP . 51294 1 30 . LEU . 51294 1 31 . LEU . 51294 1 32 . ASP . 51294 1 33 . THR . 51294 1 34 . ALA . 51294 1 35 . SER . 51294 1 36 . ALA . 51294 1 37 . LEU . 51294 1 38 . TYR . 51294 1 39 . ARG . 51294 1 40 . GLU . 51294 1 41 . ALA . 51294 1 42 . LEU . 51294 1 43 . GLU . 51294 1 44 . SER . 51294 1 45 . PRO . 51294 1 46 . GLU . 51294 1 47 . HIS . 51294 1 48 . CYS . 51294 1 49 . SER . 51294 1 50 . PRO . 51294 1 51 . HIS . 51294 1 52 . HIS . 51294 1 53 . THR . 51294 1 54 . ALA . 51294 1 55 . LEU . 51294 1 56 . ARG . 51294 1 57 . GLN . 51294 1 58 . ALA . 51294 1 59 . ILE . 51294 1 60 . LEU . 51294 1 61 . CYS . 51294 1 62 . TRP . 51294 1 63 . GLY . 51294 1 64 . GLU . 51294 1 65 . LEU . 51294 1 66 . MET . 51294 1 67 . THR . 51294 1 68 . LEU . 51294 1 69 . ALA . 51294 1 70 . THR . 51294 1 71 . TRP . 51294 1 72 . VAL . 51294 1 73 . GLY . 51294 1 74 . VAL . 51294 1 75 . ASN . 51294 1 76 . LEU . 51294 1 77 . GLU . 51294 1 78 . ASP . 51294 1 79 . PRO . 51294 1 80 . ALA . 51294 1 81 . SER . 51294 1 82 . ARG . 51294 1 83 . ASP . 51294 1 84 . LEU . 51294 1 85 . VAL . 51294 1 86 . VAL . 51294 1 87 . SER . 51294 1 88 . TYR . 51294 1 89 . VAL . 51294 1 90 . ASN . 51294 1 91 . THR . 51294 1 92 . ASN . 51294 1 93 . MET . 51294 1 94 . GLY . 51294 1 95 . LEU . 51294 1 96 . LYS . 51294 1 97 . PHE . 51294 1 98 . ARG . 51294 1 99 . GLN . 51294 1 100 . LEU . 51294 1 101 . LEU . 51294 1 102 . TRP . 51294 1 103 . PHE . 51294 1 104 . HIS . 51294 1 105 . ILE . 51294 1 106 . SER . 51294 1 107 . CYS . 51294 1 108 . LEU . 51294 1 109 . THR . 51294 1 110 . PHE . 51294 1 111 . GLY . 51294 1 112 . ARG . 51294 1 113 . GLU . 51294 1 114 . THR . 51294 1 115 . VAL . 51294 1 116 . ILE . 51294 1 117 . GLU . 51294 1 118 . TYR . 51294 1 119 . LEU . 51294 1 120 . VAL . 51294 1 121 . SER . 51294 1 122 . PHE . 51294 1 123 . GLY . 51294 1 124 . VAL . 51294 1 125 . TRP . 51294 1 126 . ILE . 51294 1 127 . ARG . 51294 1 128 . THR . 51294 1 129 . PRO . 51294 1 130 . PRO . 51294 1 131 . ALA . 51294 1 132 . TYR . 51294 1 133 . ARG . 51294 1 134 . PRO . 51294 1 135 . PRO . 51294 1 136 . ASN . 51294 1 137 . ALA . 51294 1 138 . PRO . 51294 1 139 . ILE . 51294 1 140 . LEU . 51294 1 141 . SER . 51294 1 142 . THR . 51294 1 143 . LEU . 51294 1 144 . PRO . 51294 1 145 . GLU . 51294 1 146 . THR . 51294 1 147 . THR . 51294 1 148 . VAL . 51294 1 149 . VAL . 51294 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51294 1 . ASP 2 2 51294 1 . ILE 3 3 51294 1 . ASP 4 4 51294 1 . PRO 5 5 51294 1 . TYR 6 6 51294 1 . LYS 7 7 51294 1 . GLU 8 8 51294 1 . PHE 9 9 51294 1 . GLY 10 10 51294 1 . ALA 11 11 51294 1 . THR 12 12 51294 1 . VAL 13 13 51294 1 . GLU 14 14 51294 1 . LEU 15 15 51294 1 . LEU 16 16 51294 1 . SER 17 17 51294 1 . PHE 18 18 51294 1 . LEU 19 19 51294 1 . PRO 20 20 51294 1 . SER 21 21 51294 1 . ASP 22 22 51294 1 . PHE 23 23 51294 1 . PHE 24 24 51294 1 . PRO 25 25 51294 1 . SER 26 26 51294 1 . VAL 27 27 51294 1 . ARG 28 28 51294 1 . ASP 29 29 51294 1 . LEU 30 30 51294 1 . LEU 31 31 51294 1 . ASP 32 32 51294 1 . THR 33 33 51294 1 . ALA 34 34 51294 1 . SER 35 35 51294 1 . ALA 36 36 51294 1 . LEU 37 37 51294 1 . TYR 38 38 51294 1 . ARG 39 39 51294 1 . GLU 40 40 51294 1 . ALA 41 41 51294 1 . LEU 42 42 51294 1 . GLU 43 43 51294 1 . SER 44 44 51294 1 . PRO 45 45 51294 1 . GLU 46 46 51294 1 . HIS 47 47 51294 1 . CYS 48 48 51294 1 . SER 49 49 51294 1 . PRO 50 50 51294 1 . HIS 51 51 51294 1 . HIS 52 52 51294 1 . THR 53 53 51294 1 . ALA 54 54 51294 1 . LEU 55 55 51294 1 . ARG 56 56 51294 1 . GLN 57 57 51294 1 . ALA 58 58 51294 1 . ILE 59 59 51294 1 . LEU 60 60 51294 1 . CYS 61 61 51294 1 . TRP 62 62 51294 1 . GLY 63 63 51294 1 . GLU 64 64 51294 1 . LEU 65 65 51294 1 . MET 66 66 51294 1 . THR 67 67 51294 1 . LEU 68 68 51294 1 . ALA 69 69 51294 1 . THR 70 70 51294 1 . TRP 71 71 51294 1 . VAL 72 72 51294 1 . GLY 73 73 51294 1 . VAL 74 74 51294 1 . ASN 75 75 51294 1 . LEU 76 76 51294 1 . GLU 77 77 51294 1 . ASP 78 78 51294 1 . PRO 79 79 51294 1 . ALA 80 80 51294 1 . SER 81 81 51294 1 . ARG 82 82 51294 1 . ASP 83 83 51294 1 . LEU 84 84 51294 1 . VAL 85 85 51294 1 . VAL 86 86 51294 1 . SER 87 87 51294 1 . TYR 88 88 51294 1 . VAL 89 89 51294 1 . ASN 90 90 51294 1 . THR 91 91 51294 1 . ASN 92 92 51294 1 . MET 93 93 51294 1 . GLY 94 94 51294 1 . LEU 95 95 51294 1 . LYS 96 96 51294 1 . PHE 97 97 51294 1 . ARG 98 98 51294 1 . GLN 99 99 51294 1 . LEU 100 100 51294 1 . LEU 101 101 51294 1 . TRP 102 102 51294 1 . PHE 103 103 51294 1 . HIS 104 104 51294 1 . ILE 105 105 51294 1 . SER 106 106 51294 1 . CYS 107 107 51294 1 . LEU 108 108 51294 1 . THR 109 109 51294 1 . PHE 110 110 51294 1 . GLY 111 111 51294 1 . ARG 112 112 51294 1 . GLU 113 113 51294 1 . THR 114 114 51294 1 . VAL 115 115 51294 1 . ILE 116 116 51294 1 . GLU 117 117 51294 1 . TYR 118 118 51294 1 . LEU 119 119 51294 1 . VAL 120 120 51294 1 . SER 121 121 51294 1 . PHE 122 122 51294 1 . GLY 123 123 51294 1 . VAL 124 124 51294 1 . TRP 125 125 51294 1 . ILE 126 126 51294 1 . ARG 127 127 51294 1 . THR 128 128 51294 1 . PRO 129 129 51294 1 . PRO 130 130 51294 1 . ALA 131 131 51294 1 . TYR 132 132 51294 1 . ARG 133 133 51294 1 . PRO 134 134 51294 1 . PRO 135 135 51294 1 . ASN 136 136 51294 1 . ALA 137 137 51294 1 . PRO 138 138 51294 1 . ILE 139 139 51294 1 . LEU 140 140 51294 1 . SER 141 141 51294 1 . THR 142 142 51294 1 . LEU 143 143 51294 1 . PRO 144 144 51294 1 . GLU 145 145 51294 1 . THR 146 146 51294 1 . THR 147 147 51294 1 . VAL 148 148 51294 1 . VAL 149 149 51294 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51294 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'genotype D subtype ayw' 51294 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 51294 _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*CP . . plasmid . . pET28a2 . . . 51294 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51294 _Sample.ID 1 _Sample.Name Cp149_deuterated_dimer _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Deuterated sample back-protonated on amide protons' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cp149 dimer' '[U-98% 13C; U-98% 15N; U-98% 2H]' . . 1 $entity_1 . . 100 . . uM . . . . 51294 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 51294 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 51294 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51294 _Sample.ID 2 _Sample.Name Cp149_protonated_dimer _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C15N sample' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cp149 dimer' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 51294 2 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 51294 2 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 51294 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51294 _Sample_condition_list.ID 1 _Sample_condition_list.Name Condition1 _Sample_condition_list.Details '50 mM HEPES pH 7.5, 5 mM DTT, 7% D2O' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 51294 1 pH 7.5 . pH 51294 1 pressure 1 . atm 51294 1 temperature 295 . K 51294 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51294 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51294 1 processing . 51294 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51294 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51294 2 'data analysis' . 51294 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51294 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600cryo _NMR_spectrometer.Details CRMN _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51294 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 950 _NMR_spectrometer.Details IBS _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 51294 _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 TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51294 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51294 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51294 1 4 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51294 1 5 '3D HNCA' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51294 1 6 '3D HN(CO)CA' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51294 1 7 '3D HNCO' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51294 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 51294 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 . . . . . 51294 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51294 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51294 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 51294 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name List_Cp149_dimer _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 TROSY' . . . 51294 1 2 '3D HNCO' . . . 51294 1 3 '3D HNCA' . . . 51294 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 2 $software_2 . . 51294 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 2 2 ASP H H 1 9.637 0.001 . 1 . . . . . 2 ASP H . 51294 1 2 . 1 . 1 2 2 ASP C C 13 174.125 0.000 . 1 . . . . . 2 ASP C . 51294 1 3 . 1 . 1 2 2 ASP CA C 13 53.140 0.022 . 1 . . . . . 2 ASP CA . 51294 1 4 . 1 . 1 2 2 ASP N N 15 127.333 0.049 . 1 . . . . . 2 ASP N . 51294 1 5 . 1 . 1 3 3 ILE H H 1 8.115 0.001 . 1 . . . . . 3 ILE H . 51294 1 6 . 1 . 1 3 3 ILE C C 13 174.795 0.000 . 1 . . . . . 3 ILE C . 51294 1 7 . 1 . 1 3 3 ILE CA C 13 59.120 0.006 . 1 . . . . . 3 ILE CA . 51294 1 8 . 1 . 1 3 3 ILE N N 15 122.669 0.034 . 1 . . . . . 3 ILE N . 51294 1 9 . 1 . 1 4 4 ASP H H 1 9.529 0.003 . 1 . . . . . 4 ASP H . 51294 1 10 . 1 . 1 4 4 ASP CA C 13 50.184 0.000 . 1 . . . . . 4 ASP CA . 51294 1 11 . 1 . 1 4 4 ASP N N 15 130.211 0.035 . 1 . . . . . 4 ASP N . 51294 1 12 . 1 . 1 6 6 TYR H H 1 9.185 0.004 . 1 . . . . . 6 TYR H . 51294 1 13 . 1 . 1 6 6 TYR C C 13 178.071 0.000 . 1 . . . . . 6 TYR C . 51294 1 14 . 1 . 1 6 6 TYR CA C 13 59.473 0.000 . 1 . . . . . 6 TYR CA . 51294 1 15 . 1 . 1 6 6 TYR N N 15 118.316 0.032 . 1 . . . . . 6 TYR N . 51294 1 16 . 1 . 1 7 7 LYS H H 1 7.492 0.001 . 1 . . . . . 7 LYS H . 51294 1 17 . 1 . 1 7 7 LYS C C 13 180.962 0.000 . 1 . . . . . 7 LYS C . 51294 1 18 . 1 . 1 7 7 LYS CA C 13 60.395 0.000 . 1 . . . . . 7 LYS CA . 51294 1 19 . 1 . 1 7 7 LYS N N 15 125.597 0.029 . 1 . . . . . 7 LYS N . 51294 1 20 . 1 . 1 8 8 GLU H H 1 9.610 0.001 . 1 . . . . . 8 GLU H . 51294 1 21 . 1 . 1 8 8 GLU N N 15 117.948 0.002 . 1 . . . . . 8 GLU N . 51294 1 22 . 1 . 1 10 10 GLY H H 1 7.738 0.000 . 1 . . . . . 10 GLY H . 51294 1 23 . 1 . 1 10 10 GLY C C 13 173.488 0.000 . 1 . . . . . 10 GLY C . 51294 1 24 . 1 . 1 10 10 GLY CA C 13 45.364 0.000 . 1 . . . . . 10 GLY CA . 51294 1 25 . 1 . 1 10 10 GLY N N 15 104.188 0.001 . 1 . . . . . 10 GLY N . 51294 1 26 . 1 . 1 11 11 ALA H H 1 7.703 0.007 . 1 . . . . . 11 ALA H . 51294 1 27 . 1 . 1 11 11 ALA CA C 13 48.866 0.000 . 1 . . . . . 11 ALA CA . 51294 1 28 . 1 . 1 11 11 ALA N N 15 120.346 0.078 . 1 . . . . . 11 ALA N . 51294 1 29 . 1 . 1 12 12 THR H H 1 6.456 0.000 . 1 . . . . . 12 THR H . 51294 1 30 . 1 . 1 12 12 THR N N 15 104.696 0.000 . 1 . . . . . 12 THR N . 51294 1 31 . 1 . 1 13 13 VAL H H 1 10.559 0.000 . 1 . . . . . 13 VAL H . 51294 1 32 . 1 . 1 13 13 VAL C C 13 178.955 0.000 . 1 . . . . . 13 VAL C . 51294 1 33 . 1 . 1 13 13 VAL CA C 13 66.113 0.000 . 1 . . . . . 13 VAL CA . 51294 1 34 . 1 . 1 13 13 VAL N N 15 122.635 0.000 . 1 . . . . . 13 VAL N . 51294 1 35 . 1 . 1 14 14 GLU H H 1 8.174 0.002 . 1 . . . . . 14 GLU H . 51294 1 36 . 1 . 1 14 14 GLU C C 13 179.052 0.000 . 1 . . . . . 14 GLU C . 51294 1 37 . 1 . 1 14 14 GLU CA C 13 59.580 0.000 . 1 . . . . . 14 GLU CA . 51294 1 38 . 1 . 1 14 14 GLU N N 15 120.520 0.017 . 1 . . . . . 14 GLU N . 51294 1 39 . 1 . 1 15 15 LEU H H 1 7.862 0.003 . 1 . . . . . 15 LEU H . 51294 1 40 . 1 . 1 15 15 LEU C C 13 178.827 0.000 . 1 . . . . . 15 LEU C . 51294 1 41 . 1 . 1 15 15 LEU CA C 13 57.599 0.000 . 1 . . . . . 15 LEU CA . 51294 1 42 . 1 . 1 15 15 LEU N N 15 119.633 0.011 . 1 . . . . . 15 LEU N . 51294 1 43 . 1 . 1 16 16 LEU H H 1 6.968 0.004 . 1 . . . . . 16 LEU H . 51294 1 44 . 1 . 1 16 16 LEU C C 13 179.405 0.000 . 1 . . . . . 16 LEU C . 51294 1 45 . 1 . 1 16 16 LEU CA C 13 55.967 0.071 . 1 . . . . . 16 LEU CA . 51294 1 46 . 1 . 1 16 16 LEU N N 15 118.054 0.074 . 1 . . . . . 16 LEU N . 51294 1 47 . 1 . 1 17 17 SER H H 1 7.834 0.002 . 1 . . . . . 17 SER H . 51294 1 48 . 1 . 1 17 17 SER C C 13 174.288 0.000 . 1 . . . . . 17 SER C . 51294 1 49 . 1 . 1 17 17 SER CA C 13 60.847 0.000 . 1 . . . . . 17 SER CA . 51294 1 50 . 1 . 1 17 17 SER N N 15 114.221 0.049 . 1 . . . . . 17 SER N . 51294 1 51 . 1 . 1 18 18 PHE H H 1 6.866 0.004 . 1 . . . . . 18 PHE H . 51294 1 52 . 1 . 1 18 18 PHE C C 13 176.346 0.000 . 1 . . . . . 18 PHE C . 51294 1 53 . 1 . 1 18 18 PHE CA C 13 59.330 0.000 . 1 . . . . . 18 PHE CA . 51294 1 54 . 1 . 1 18 18 PHE N N 15 117.624 0.018 . 1 . . . . . 18 PHE N . 51294 1 55 . 1 . 1 19 19 LEU H H 1 6.987 0.002 . 1 . . . . . 19 LEU H . 51294 1 56 . 1 . 1 19 19 LEU CA C 13 53.034 0.000 . 1 . . . . . 19 LEU CA . 51294 1 57 . 1 . 1 19 19 LEU N N 15 119.650 0.021 . 1 . . . . . 19 LEU N . 51294 1 58 . 1 . 1 20 20 PRO C C 13 179.781 0.000 . 1 . . . . . 20 PRO C . 51294 1 59 . 1 . 1 20 20 PRO CA C 13 66.658 0.000 . 1 . . . . . 20 PRO CA . 51294 1 60 . 1 . 1 21 21 SER H H 1 8.557 0.004 . 1 . . . . . 21 SER H . 51294 1 61 . 1 . 1 21 21 SER C C 13 175.367 0.000 . 1 . . . . . 21 SER C . 51294 1 62 . 1 . 1 21 21 SER CA C 13 61.761 0.072 . 1 . . . . . 21 SER CA . 51294 1 63 . 1 . 1 21 21 SER N N 15 116.989 0.053 . 1 . . . . . 21 SER N . 51294 1 64 . 1 . 1 22 22 ASP H H 1 8.123 0.003 . 1 . . . . . 22 ASP H . 51294 1 65 . 1 . 1 22 22 ASP C C 13 176.463 0.000 . 1 . . . . . 22 ASP C . 51294 1 66 . 1 . 1 22 22 ASP CA C 13 54.259 0.034 . 1 . . . . . 22 ASP CA . 51294 1 67 . 1 . 1 22 22 ASP N N 15 114.593 0.022 . 1 . . . . . 22 ASP N . 51294 1 68 . 1 . 1 23 23 PHE H H 1 7.904 0.000 . 1 . . . . . 23 PHE H . 51294 1 69 . 1 . 1 23 23 PHE CA C 13 59.560 0.000 . 1 . . . . . 23 PHE CA . 51294 1 70 . 1 . 1 23 23 PHE N N 15 119.868 0.024 . 1 . . . . . 23 PHE N . 51294 1 71 . 1 . 1 25 25 PRO C C 13 174.783 0.000 . 1 . . . . . 25 PRO C . 51294 1 72 . 1 . 1 25 25 PRO CA C 13 62.105 0.000 . 1 . . . . . 25 PRO CA . 51294 1 73 . 1 . 1 26 26 SER H H 1 8.887 0.001 . 1 . . . . . 26 SER H . 51294 1 74 . 1 . 1 26 26 SER C C 13 174.088 0.000 . 1 . . . . . 26 SER C . 51294 1 75 . 1 . 1 26 26 SER CA C 13 57.590 0.007 . 1 . . . . . 26 SER CA . 51294 1 76 . 1 . 1 26 26 SER N N 15 115.566 0.025 . 1 . . . . . 26 SER N . 51294 1 77 . 1 . 1 27 27 VAL H H 1 8.776 0.001 . 1 . . . . . 27 VAL H . 51294 1 78 . 1 . 1 27 27 VAL C C 13 177.377 0.000 . 1 . . . . . 27 VAL C . 51294 1 79 . 1 . 1 27 27 VAL CA C 13 67.474 0.059 . 1 . . . . . 27 VAL CA . 51294 1 80 . 1 . 1 27 27 VAL N N 15 120.090 0.031 . 1 . . . . . 27 VAL N . 51294 1 81 . 1 . 1 28 28 ARG H H 1 8.150 0.002 . 1 . . . . . 28 ARG H . 51294 1 82 . 1 . 1 28 28 ARG C C 13 178.033 0.000 . 1 . . . . . 28 ARG C . 51294 1 83 . 1 . 1 28 28 ARG CA C 13 59.099 0.033 . 1 . . . . . 28 ARG CA . 51294 1 84 . 1 . 1 28 28 ARG N N 15 117.703 0.042 . 1 . . . . . 28 ARG N . 51294 1 85 . 1 . 1 29 29 ASP H H 1 7.812 0.003 . 1 . . . . . 29 ASP H . 51294 1 86 . 1 . 1 29 29 ASP C C 13 179.777 0.000 . 1 . . . . . 29 ASP C . 51294 1 87 . 1 . 1 29 29 ASP CA C 13 57.624 0.000 . 1 . . . . . 29 ASP CA . 51294 1 88 . 1 . 1 29 29 ASP N N 15 119.420 0.006 . 1 . . . . . 29 ASP N . 51294 1 89 . 1 . 1 30 30 LEU H H 1 8.206 0.003 . 1 . . . . . 30 LEU H . 51294 1 90 . 1 . 1 30 30 LEU C C 13 179.114 0.000 . 1 . . . . . 30 LEU C . 51294 1 91 . 1 . 1 30 30 LEU CA C 13 58.403 0.000 . 1 . . . . . 30 LEU CA . 51294 1 92 . 1 . 1 30 30 LEU N N 15 122.280 0.045 . 1 . . . . . 30 LEU N . 51294 1 93 . 1 . 1 31 31 LEU H H 1 8.868 0.002 . 1 . . . . . 31 LEU H . 51294 1 94 . 1 . 1 31 31 LEU C C 13 180.397 0.000 . 1 . . . . . 31 LEU C . 51294 1 95 . 1 . 1 31 31 LEU CA C 13 58.100 0.000 . 1 . . . . . 31 LEU CA . 51294 1 96 . 1 . 1 31 31 LEU N N 15 119.939 0.010 . 1 . . . . . 31 LEU N . 51294 1 97 . 1 . 1 32 32 ASP H H 1 8.474 0.002 . 1 . . . . . 32 ASP H . 51294 1 98 . 1 . 1 32 32 ASP C C 13 179.661 0.000 . 1 . . . . . 32 ASP C . 51294 1 99 . 1 . 1 32 32 ASP CA C 13 57.552 0.000 . 1 . . . . . 32 ASP CA . 51294 1 100 . 1 . 1 32 32 ASP N N 15 121.486 0.084 . 1 . . . . . 32 ASP N . 51294 1 101 . 1 . 1 33 33 THR H H 1 8.299 0.001 . 1 . . . . . 33 THR H . 51294 1 102 . 1 . 1 33 33 THR C C 13 175.555 0.000 . 1 . . . . . 33 THR C . 51294 1 103 . 1 . 1 33 33 THR CA C 13 67.120 0.000 . 1 . . . . . 33 THR CA . 51294 1 104 . 1 . 1 33 33 THR N N 15 120.333 0.039 . 1 . . . . . 33 THR N . 51294 1 105 . 1 . 1 34 34 ALA H H 1 8.765 0.002 . 1 . . . . . 34 ALA H . 51294 1 106 . 1 . 1 34 34 ALA CA C 13 55.553 0.000 . 1 . . . . . 34 ALA CA . 51294 1 107 . 1 . 1 34 34 ALA N N 15 122.190 0.024 . 1 . . . . . 34 ALA N . 51294 1 108 . 1 . 1 35 35 SER H H 1 8.191 0.001 . 1 . . . . . 35 SER H . 51294 1 109 . 1 . 1 35 35 SER C C 13 176.603 0.000 . 1 . . . . . 35 SER C . 51294 1 110 . 1 . 1 35 35 SER CA C 13 60.496 0.000 . 1 . . . . . 35 SER CA . 51294 1 111 . 1 . 1 35 35 SER N N 15 110.221 0.074 . 1 . . . . . 35 SER N . 51294 1 112 . 1 . 1 36 36 ALA H H 1 8.241 0.003 . 1 . . . . . 36 ALA H . 51294 1 113 . 1 . 1 36 36 ALA C C 13 180.036 0.000 . 1 . . . . . 36 ALA C . 51294 1 114 . 1 . 1 36 36 ALA CA C 13 54.955 0.000 . 1 . . . . . 36 ALA CA . 51294 1 115 . 1 . 1 36 36 ALA N N 15 121.954 0.032 . 1 . . . . . 36 ALA N . 51294 1 116 . 1 . 1 37 37 LEU H H 1 7.853 0.001 . 1 . . . . . 37 LEU H . 51294 1 117 . 1 . 1 37 37 LEU C C 13 178.911 0.000 . 1 . . . . . 37 LEU C . 51294 1 118 . 1 . 1 37 37 LEU CA C 13 56.249 0.028 . 1 . . . . . 37 LEU CA . 51294 1 119 . 1 . 1 37 37 LEU N N 15 112.689 0.003 . 1 . . . . . 37 LEU N . 51294 1 120 . 1 . 1 38 38 TYR H H 1 7.756 0.000 . 1 . . . . . 38 TYR H . 51294 1 121 . 1 . 1 38 38 TYR C C 13 176.334 0.000 . 1 . . . . . 38 TYR C . 51294 1 122 . 1 . 1 38 38 TYR N N 15 113.472 0.003 . 1 . . . . . 38 TYR N . 51294 1 123 . 1 . 1 39 39 ARG H H 1 7.732 0.012 . 1 . . . . . 39 ARG H . 51294 1 124 . 1 . 1 39 39 ARG C C 13 177.073 0.000 . 1 . . . . . 39 ARG C . 51294 1 125 . 1 . 1 39 39 ARG CA C 13 61.869 0.023 . 1 . . . . . 39 ARG CA . 51294 1 126 . 1 . 1 39 39 ARG N N 15 121.072 0.048 . 1 . . . . . 39 ARG N . 51294 1 127 . 1 . 1 40 40 GLU H H 1 8.737 0.002 . 1 . . . . . 40 GLU H . 51294 1 128 . 1 . 1 40 40 GLU C C 13 179.445 0.000 . 1 . . . . . 40 GLU C . 51294 1 129 . 1 . 1 40 40 GLU CA C 13 59.992 0.000 . 1 . . . . . 40 GLU CA . 51294 1 130 . 1 . 1 40 40 GLU N N 15 115.457 0.100 . 1 . . . . . 40 GLU N . 51294 1 131 . 1 . 1 41 41 ALA H H 1 8.118 0.001 . 1 . . . . . 41 ALA H . 51294 1 132 . 1 . 1 41 41 ALA CA C 13 54.701 0.028 . 1 . . . . . 41 ALA CA . 51294 1 133 . 1 . 1 41 41 ALA N N 15 120.299 0.018 . 1 . . . . . 41 ALA N . 51294 1 134 . 1 . 1 42 42 LEU H H 1 9.192 0.001 . 1 . . . . . 42 LEU H . 51294 1 135 . 1 . 1 42 42 LEU C C 13 179.809 0.000 . 1 . . . . . 42 LEU C . 51294 1 136 . 1 . 1 42 42 LEU CA C 13 58.363 0.000 . 1 . . . . . 42 LEU CA . 51294 1 137 . 1 . 1 42 42 LEU N N 15 119.017 0.007 . 1 . . . . . 42 LEU N . 51294 1 138 . 1 . 1 43 43 GLU H H 1 8.630 0.003 . 1 . . . . . 43 GLU H . 51294 1 139 . 1 . 1 43 43 GLU C C 13 175.257 0.000 . 1 . . . . . 43 GLU C . 51294 1 140 . 1 . 1 43 43 GLU CA C 13 57.774 0.000 . 1 . . . . . 43 GLU CA . 51294 1 141 . 1 . 1 43 43 GLU N N 15 118.125 0.020 . 1 . . . . . 43 GLU N . 51294 1 142 . 1 . 1 44 44 SER H H 1 7.275 0.003 . 1 . . . . . 44 SER H . 51294 1 143 . 1 . 1 44 44 SER CA C 13 57.843 0.000 . 1 . . . . . 44 SER CA . 51294 1 144 . 1 . 1 44 44 SER N N 15 115.873 0.041 . 1 . . . . . 44 SER N . 51294 1 145 . 1 . 1 45 45 PRO C C 13 174.895 0.000 . 1 . . . . . 45 PRO C . 51294 1 146 . 1 . 1 45 45 PRO CA C 13 62.680 0.000 . 1 . . . . . 45 PRO CA . 51294 1 147 . 1 . 1 46 46 GLU H H 1 7.591 0.002 . 1 . . . . . 46 GLU H . 51294 1 148 . 1 . 1 46 46 GLU CA C 13 54.475 0.000 . 1 . . . . . 46 GLU CA . 51294 1 149 . 1 . 1 46 46 GLU N N 15 117.781 0.049 . 1 . . . . . 46 GLU N . 51294 1 150 . 1 . 1 47 47 HIS C C 13 178.560 0.000 . 1 . . . . . 47 HIS C . 51294 1 151 . 1 . 1 47 47 HIS CA C 13 59.514 0.000 . 1 . . . . . 47 HIS CA . 51294 1 152 . 1 . 1 48 48 CYS H H 1 8.697 0.002 . 1 . . . . . 48 CYS H . 51294 1 153 . 1 . 1 48 48 CYS CA C 13 65.290 0.000 . 1 . . . . . 48 CYS CA . 51294 1 154 . 1 . 1 48 48 CYS N N 15 107.560 0.031 . 1 . . . . . 48 CYS N . 51294 1 155 . 1 . 1 51 51 HIS C C 13 177.629 0.000 . 1 . . . . . 51 HIS C . 51294 1 156 . 1 . 1 52 52 HIS H H 1 8.003 0.001 . 1 . . . . . 52 HIS H . 51294 1 157 . 1 . 1 52 52 HIS N N 15 119.193 0.052 . 1 . . . . . 52 HIS N . 51294 1 158 . 1 . 1 62 62 TRP H H 1 8.727 0.005 . 1 . . . . . 62 TRP H . 51294 1 159 . 1 . 1 62 62 TRP HE1 H 1 10.290 0.000 . 1 . . . . . 62 TRP HE1 . 51294 1 160 . 1 . 1 62 62 TRP N N 15 120.778 0.048 . 1 . . . . . 62 TRP N . 51294 1 161 . 1 . 1 62 62 TRP NE1 N 15 131.832 0.000 . 1 . . . . . 62 TRP NE1 . 51294 1 162 . 1 . 1 63 63 GLY H H 1 8.157 0.002 . 1 . . . . . 63 GLY H . 51294 1 163 . 1 . 1 63 63 GLY N N 15 104.952 0.000 . 1 . . . . . 63 GLY N . 51294 1 164 . 1 . 1 66 66 MET C C 13 180.668 0.000 . 1 . . . . . 66 MET C . 51294 1 165 . 1 . 1 67 67 THR H H 1 8.822 0.000 . 1 . . . . . 67 THR H . 51294 1 166 . 1 . 1 67 67 THR C C 13 176.589 0.000 . 1 . . . . . 67 THR C . 51294 1 167 . 1 . 1 67 67 THR CA C 13 66.574 0.000 . 1 . . . . . 67 THR CA . 51294 1 168 . 1 . 1 67 67 THR N N 15 120.733 0.019 . 1 . . . . . 67 THR N . 51294 1 169 . 1 . 1 68 68 LEU H H 1 7.980 0.003 . 1 . . . . . 68 LEU H . 51294 1 170 . 1 . 1 68 68 LEU CA C 13 58.662 0.000 . 1 . . . . . 68 LEU CA . 51294 1 171 . 1 . 1 68 68 LEU N N 15 124.517 0.065 . 1 . . . . . 68 LEU N . 51294 1 172 . 1 . 1 70 70 THR C C 13 176.124 0.000 . 1 . . . . . 70 THR C . 51294 1 173 . 1 . 1 71 71 TRP H H 1 8.799 0.006 . 1 . . . . . 71 TRP H . 51294 1 174 . 1 . 1 71 71 TRP HE1 H 1 10.157 0.000 . 1 . . . . . 71 TRP HE1 . 51294 1 175 . 1 . 1 71 71 TRP CA C 13 62.625 0.000 . 1 . . . . . 71 TRP CA . 51294 1 176 . 1 . 1 71 71 TRP N N 15 125.073 0.076 . 1 . . . . . 71 TRP N . 51294 1 177 . 1 . 1 71 71 TRP NE1 N 15 130.081 0.000 . 1 . . . . . 71 TRP NE1 . 51294 1 178 . 1 . 1 73 73 GLY H H 1 7.546 0.002 . 1 . . . . . 73 GLY H . 51294 1 179 . 1 . 1 73 73 GLY C C 13 174.336 0.000 . 1 . . . . . 73 GLY C . 51294 1 180 . 1 . 1 73 73 GLY CA C 13 46.784 0.000 . 1 . . . . . 73 GLY CA . 51294 1 181 . 1 . 1 73 73 GLY N N 15 104.649 0.024 . 1 . . . . . 73 GLY N . 51294 1 182 . 1 . 1 74 74 VAL H H 1 7.030 0.002 . 1 . . . . . 74 VAL H . 51294 1 183 . 1 . 1 74 74 VAL CA C 13 63.035 0.000 . 1 . . . . . 74 VAL CA . 51294 1 184 . 1 . 1 74 74 VAL N N 15 114.696 0.064 . 1 . . . . . 74 VAL N . 51294 1 185 . 1 . 1 75 75 ASN H H 1 7.634 0.004 . 1 . . . . . 75 ASN H . 51294 1 186 . 1 . 1 75 75 ASN C C 13 174.367 0.000 . 1 . . . . . 75 ASN C . 51294 1 187 . 1 . 1 75 75 ASN N N 15 114.463 0.055 . 1 . . . . . 75 ASN N . 51294 1 188 . 1 . 1 76 76 LEU H H 1 7.765 0.000 . 1 . . . . . 76 LEU H . 51294 1 189 . 1 . 1 76 76 LEU C C 13 176.579 0.000 . 1 . . . . . 76 LEU C . 51294 1 190 . 1 . 1 76 76 LEU CA C 13 55.475 0.010 . 1 . . . . . 76 LEU CA . 51294 1 191 . 1 . 1 76 76 LEU N N 15 119.293 0.005 . 1 . . . . . 76 LEU N . 51294 1 192 . 1 . 1 77 77 GLU H H 1 8.757 0.003 . 1 . . . . . 77 GLU H . 51294 1 193 . 1 . 1 77 77 GLU C C 13 176.226 0.000 . 1 . . . . . 77 GLU C . 51294 1 194 . 1 . 1 77 77 GLU CA C 13 57.097 0.030 . 1 . . . . . 77 GLU CA . 51294 1 195 . 1 . 1 77 77 GLU N N 15 123.087 0.028 . 1 . . . . . 77 GLU N . 51294 1 196 . 1 . 1 78 78 ASP H H 1 7.473 0.003 . 1 . . . . . 78 ASP H . 51294 1 197 . 1 . 1 78 78 ASP CA C 13 51.582 0.000 . 1 . . . . . 78 ASP CA . 51294 1 198 . 1 . 1 78 78 ASP N N 15 119.193 0.035 . 1 . . . . . 78 ASP N . 51294 1 199 . 1 . 1 79 79 PRO C C 13 178.250 0.000 . 1 . . . . . 79 PRO C . 51294 1 200 . 1 . 1 79 79 PRO CA C 13 65.364 0.000 . 1 . . . . . 79 PRO CA . 51294 1 201 . 1 . 1 80 80 ALA H H 1 7.970 0.001 . 1 . . . . . 80 ALA H . 51294 1 202 . 1 . 1 80 80 ALA C C 13 181.272 0.000 . 1 . . . . . 80 ALA C . 51294 1 203 . 1 . 1 80 80 ALA CA C 13 55.278 0.020 . 1 . . . . . 80 ALA CA . 51294 1 204 . 1 . 1 80 80 ALA N N 15 118.092 0.036 . 1 . . . . . 80 ALA N . 51294 1 205 . 1 . 1 81 81 SER H H 1 7.758 0.004 . 1 . . . . . 81 SER H . 51294 1 206 . 1 . 1 81 81 SER C C 13 175.034 0.000 . 1 . . . . . 81 SER C . 51294 1 207 . 1 . 1 81 81 SER CA C 13 63.012 0.000 . 1 . . . . . 81 SER CA . 51294 1 208 . 1 . 1 81 81 SER N N 15 114.572 0.086 . 1 . . . . . 81 SER N . 51294 1 209 . 1 . 1 82 82 ARG H H 1 7.879 0.002 . 1 . . . . . 82 ARG H . 51294 1 210 . 1 . 1 82 82 ARG C C 13 177.422 0.000 . 1 . . . . . 82 ARG C . 51294 1 211 . 1 . 1 82 82 ARG CA C 13 59.757 0.000 . 1 . . . . . 82 ARG CA . 51294 1 212 . 1 . 1 82 82 ARG N N 15 120.519 0.011 . 1 . . . . . 82 ARG N . 51294 1 213 . 1 . 1 83 83 ASP H H 1 8.254 0.003 . 1 . . . . . 83 ASP H . 51294 1 214 . 1 . 1 83 83 ASP C C 13 179.695 0.000 . 1 . . . . . 83 ASP C . 51294 1 215 . 1 . 1 83 83 ASP CA C 13 57.340 0.000 . 1 . . . . . 83 ASP CA . 51294 1 216 . 1 . 1 83 83 ASP N N 15 117.334 0.013 . 1 . . . . . 83 ASP N . 51294 1 217 . 1 . 1 84 84 LEU H H 1 8.155 0.002 . 1 . . . . . 84 LEU H . 51294 1 218 . 1 . 1 84 84 LEU C C 13 179.682 0.000 . 1 . . . . . 84 LEU C . 51294 1 219 . 1 . 1 84 84 LEU CA C 13 58.418 0.000 . 1 . . . . . 84 LEU CA . 51294 1 220 . 1 . 1 84 84 LEU N N 15 120.977 0.049 . 1 . . . . . 84 LEU N . 51294 1 221 . 1 . 1 85 85 VAL H H 1 7.890 0.004 . 1 . . . . . 85 VAL H . 51294 1 222 . 1 . 1 85 85 VAL CA C 13 66.899 0.000 . 1 . . . . . 85 VAL CA . 51294 1 223 . 1 . 1 85 85 VAL N N 15 117.343 0.038 . 1 . . . . . 85 VAL N . 51294 1 224 . 1 . 1 86 86 VAL H H 1 8.475 0.001 . 1 . . . . . 86 VAL H . 51294 1 225 . 1 . 1 86 86 VAL C C 13 178.613 0.000 . 1 . . . . . 86 VAL C . 51294 1 226 . 1 . 1 86 86 VAL CA C 13 68.063 0.026 . 1 . . . . . 86 VAL CA . 51294 1 227 . 1 . 1 86 86 VAL N N 15 118.945 0.022 . 1 . . . . . 86 VAL N . 51294 1 228 . 1 . 1 87 87 SER H H 1 8.378 0.000 . 1 . . . . . 87 SER H . 51294 1 229 . 1 . 1 87 87 SER C C 13 176.680 0.000 . 1 . . . . . 87 SER C . 51294 1 230 . 1 . 1 87 87 SER CA C 13 62.081 0.000 . 1 . . . . . 87 SER CA . 51294 1 231 . 1 . 1 87 87 SER N N 15 113.998 0.002 . 1 . . . . . 87 SER N . 51294 1 232 . 1 . 1 88 88 TYR H H 1 7.962 0.001 . 1 . . . . . 88 TYR H . 51294 1 233 . 1 . 1 88 88 TYR CA C 13 61.797 0.000 . 1 . . . . . 88 TYR CA . 51294 1 234 . 1 . 1 88 88 TYR N N 15 124.710 0.028 . 1 . . . . . 88 TYR N . 51294 1 235 . 1 . 1 89 89 VAL C C 13 177.325 0.000 . 1 . . . . . 89 VAL C . 51294 1 236 . 1 . 1 90 90 ASN H H 1 8.316 0.002 . 1 . . . . . 90 ASN H . 51294 1 237 . 1 . 1 90 90 ASN C C 13 177.281 0.000 . 1 . . . . . 90 ASN C . 51294 1 238 . 1 . 1 90 90 ASN CA C 13 56.997 0.000 . 1 . . . . . 90 ASN CA . 51294 1 239 . 1 . 1 90 90 ASN N N 15 113.970 0.041 . 1 . . . . . 90 ASN N . 51294 1 240 . 1 . 1 91 91 THR H H 1 8.675 0.005 . 1 . . . . . 91 THR H . 51294 1 241 . 1 . 1 91 91 THR CA C 13 64.669 0.000 . 1 . . . . . 91 THR CA . 51294 1 242 . 1 . 1 91 91 THR N N 15 113.376 0.028 . 1 . . . . . 91 THR N . 51294 1 243 . 1 . 1 92 92 ASN H H 1 7.987 0.004 . 1 . . . . . 92 ASN H . 51294 1 244 . 1 . 1 92 92 ASN CA C 13 56.988 0.000 . 1 . . . . . 92 ASN CA . 51294 1 245 . 1 . 1 92 92 ASN N N 15 121.278 0.004 . 1 . . . . . 92 ASN N . 51294 1 246 . 1 . 1 93 93 MET H H 1 7.810 0.003 . 1 . . . . . 93 MET H . 51294 1 247 . 1 . 1 93 93 MET CA C 13 59.594 0.000 . 1 . . . . . 93 MET CA . 51294 1 248 . 1 . 1 93 93 MET N N 15 116.947 0.013 . 1 . . . . . 93 MET N . 51294 1 249 . 1 . 1 94 94 GLY H H 1 7.855 0.002 . 1 . . . . . 94 GLY H . 51294 1 250 . 1 . 1 94 94 GLY C C 13 175.114 0.000 . 1 . . . . . 94 GLY C . 51294 1 251 . 1 . 1 94 94 GLY CA C 13 48.090 0.000 . 1 . . . . . 94 GLY CA . 51294 1 252 . 1 . 1 94 94 GLY N N 15 104.754 0.026 . 1 . . . . . 94 GLY N . 51294 1 253 . 1 . 1 95 95 LEU H H 1 7.308 0.002 . 1 . . . . . 95 LEU H . 51294 1 254 . 1 . 1 95 95 LEU CA C 13 58.806 0.000 . 1 . . . . . 95 LEU CA . 51294 1 255 . 1 . 1 95 95 LEU N N 15 120.428 0.038 . 1 . . . . . 95 LEU N . 51294 1 256 . 1 . 1 107 107 CYS H H 1 7.941 0.001 . 1 . . . . . 107 CYS H . 51294 1 257 . 1 . 1 107 107 CYS N N 15 121.305 0.062 . 1 . . . . . 107 CYS N . 51294 1 258 . 1 . 1 108 108 LEU C C 13 178.311 0.000 . 1 . . . . . 108 LEU C . 51294 1 259 . 1 . 1 108 108 LEU CA C 13 57.364 0.000 . 1 . . . . . 108 LEU CA . 51294 1 260 . 1 . 1 109 109 THR H H 1 7.694 0.003 . 1 . . . . . 109 THR H . 51294 1 261 . 1 . 1 109 109 THR C C 13 175.387 0.000 . 1 . . . . . 109 THR C . 51294 1 262 . 1 . 1 109 109 THR CA C 13 65.460 0.000 . 1 . . . . . 109 THR CA . 51294 1 263 . 1 . 1 109 109 THR N N 15 114.790 0.042 . 1 . . . . . 109 THR N . 51294 1 264 . 1 . 1 110 110 PHE H H 1 8.514 0.002 . 1 . . . . . 110 PHE H . 51294 1 265 . 1 . 1 110 110 PHE C C 13 176.206 0.000 . 1 . . . . . 110 PHE C . 51294 1 266 . 1 . 1 110 110 PHE CA C 13 58.821 0.002 . 1 . . . . . 110 PHE CA . 51294 1 267 . 1 . 1 110 110 PHE N N 15 116.245 0.015 . 1 . . . . . 110 PHE N . 51294 1 268 . 1 . 1 111 111 GLY H H 1 7.277 0.003 . 1 . . . . . 111 GLY H . 51294 1 269 . 1 . 1 111 111 GLY C C 13 174.356 0.000 . 1 . . . . . 111 GLY C . 51294 1 270 . 1 . 1 111 111 GLY CA C 13 44.472 0.017 . 1 . . . . . 111 GLY CA . 51294 1 271 . 1 . 1 111 111 GLY N N 15 110.112 0.016 . 1 . . . . . 111 GLY N . 51294 1 272 . 1 . 1 112 112 ARG H H 1 8.774 0.001 . 1 . . . . . 112 ARG H . 51294 1 273 . 1 . 1 112 112 ARG C C 13 177.955 0.000 . 1 . . . . . 112 ARG C . 51294 1 274 . 1 . 1 112 112 ARG CA C 13 59.741 0.063 . 1 . . . . . 112 ARG CA . 51294 1 275 . 1 . 1 112 112 ARG N N 15 125.506 0.032 . 1 . . . . . 112 ARG N . 51294 1 276 . 1 . 1 113 113 GLU H H 1 9.248 0.001 . 1 . . . . . 113 GLU H . 51294 1 277 . 1 . 1 113 113 GLU C C 13 179.171 0.000 . 1 . . . . . 113 GLU C . 51294 1 278 . 1 . 1 113 113 GLU CA C 13 60.606 0.009 . 1 . . . . . 113 GLU CA . 51294 1 279 . 1 . 1 113 113 GLU N N 15 116.524 0.037 . 1 . . . . . 113 GLU N . 51294 1 280 . 1 . 1 114 114 THR H H 1 7.545 0.003 . 1 . . . . . 114 THR H . 51294 1 281 . 1 . 1 114 114 THR C C 13 176.919 0.000 . 1 . . . . . 114 THR C . 51294 1 282 . 1 . 1 114 114 THR CA C 13 66.022 0.000 . 1 . . . . . 114 THR CA . 51294 1 283 . 1 . 1 114 114 THR N N 15 116.602 0.020 . 1 . . . . . 114 THR N . 51294 1 284 . 1 . 1 115 115 VAL H H 1 7.701 0.001 . 1 . . . . . 115 VAL H . 51294 1 285 . 1 . 1 115 115 VAL CA C 13 67.063 0.000 . 1 . . . . . 115 VAL CA . 51294 1 286 . 1 . 1 115 115 VAL N N 15 123.226 0.048 . 1 . . . . . 115 VAL N . 51294 1 287 . 1 . 1 120 120 VAL C C 13 177.851 0.000 . 1 . . . . . 120 VAL C . 51294 1 288 . 1 . 1 121 121 SER H H 1 8.740 0.001 . 1 . . . . . 121 SER H . 51294 1 289 . 1 . 1 121 121 SER C C 13 177.313 0.000 . 1 . . . . . 121 SER C . 51294 1 290 . 1 . 1 121 121 SER CA C 13 61.941 0.000 . 1 . . . . . 121 SER CA . 51294 1 291 . 1 . 1 121 121 SER N N 15 117.004 0.014 . 1 . . . . . 121 SER N . 51294 1 292 . 1 . 1 122 122 PHE H H 1 9.543 0.003 . 1 . . . . . 122 PHE H . 51294 1 293 . 1 . 1 122 122 PHE C C 13 177.147 0.000 . 1 . . . . . 122 PHE C . 51294 1 294 . 1 . 1 122 122 PHE CA C 13 62.226 0.000 . 1 . . . . . 122 PHE CA . 51294 1 295 . 1 . 1 122 122 PHE N N 15 126.911 0.087 . 1 . . . . . 122 PHE N . 51294 1 296 . 1 . 1 123 123 GLY H H 1 8.050 0.004 . 1 . . . . . 123 GLY H . 51294 1 297 . 1 . 1 123 123 GLY C C 13 175.106 0.000 . 1 . . . . . 123 GLY C . 51294 1 298 . 1 . 1 123 123 GLY CA C 13 47.202 0.009 . 1 . . . . . 123 GLY CA . 51294 1 299 . 1 . 1 123 123 GLY N N 15 105.687 0.021 . 1 . . . . . 123 GLY N . 51294 1 300 . 1 . 1 124 124 VAL H H 1 7.590 0.002 . 1 . . . . . 124 VAL H . 51294 1 301 . 1 . 1 124 124 VAL C C 13 178.879 0.000 . 1 . . . . . 124 VAL C . 51294 1 302 . 1 . 1 124 124 VAL CA C 13 66.080 0.000 . 1 . . . . . 124 VAL CA . 51294 1 303 . 1 . 1 124 124 VAL N N 15 120.072 0.017 . 1 . . . . . 124 VAL N . 51294 1 304 . 1 . 1 125 125 TRP H H 1 7.934 0.001 . 1 . . . . . 125 TRP H . 51294 1 305 . 1 . 1 125 125 TRP C C 13 178.271 0.000 . 1 . . . . . 125 TRP C . 51294 1 306 . 1 . 1 125 125 TRP CA C 13 63.121 0.000 . 1 . . . . . 125 TRP CA . 51294 1 307 . 1 . 1 125 125 TRP N N 15 122.618 0.042 . 1 . . . . . 125 TRP N . 51294 1 308 . 1 . 1 126 126 ILE H H 1 8.720 0.010 . 1 . . . . . 126 ILE H . 51294 1 309 . 1 . 1 126 126 ILE C C 13 177.190 0.000 . 1 . . . . . 126 ILE C . 51294 1 310 . 1 . 1 126 126 ILE CA C 13 61.966 0.000 . 1 . . . . . 126 ILE CA . 51294 1 311 . 1 . 1 126 126 ILE N N 15 117.400 0.064 . 1 . . . . . 126 ILE N . 51294 1 312 . 1 . 1 127 127 ARG H H 1 7.290 0.001 . 1 . . . . . 127 ARG H . 51294 1 313 . 1 . 1 127 127 ARG C C 13 177.136 0.000 . 1 . . . . . 127 ARG C . 51294 1 314 . 1 . 1 127 127 ARG CA C 13 56.944 0.000 . 1 . . . . . 127 ARG CA . 51294 1 315 . 1 . 1 127 127 ARG N N 15 117.776 0.085 . 1 . . . . . 127 ARG N . 51294 1 316 . 1 . 1 128 128 THR H H 1 7.534 0.002 . 1 . . . . . 128 THR H . 51294 1 317 . 1 . 1 128 128 THR CA C 13 61.703 0.000 . 1 . . . . . 128 THR CA . 51294 1 318 . 1 . 1 128 128 THR N N 15 121.273 0.031 . 1 . . . . . 128 THR N . 51294 1 319 . 1 . 1 130 130 PRO C C 13 177.607 0.000 . 1 . . . . . 130 PRO C . 51294 1 320 . 1 . 1 130 130 PRO CA C 13 65.410 0.000 . 1 . . . . . 130 PRO CA . 51294 1 321 . 1 . 1 131 131 ALA H H 1 8.209 0.001 . 1 . . . . . 131 ALA H . 51294 1 322 . 1 . 1 131 131 ALA C C 13 178.137 0.000 . 1 . . . . . 131 ALA C . 51294 1 323 . 1 . 1 131 131 ALA CA C 13 54.208 0.022 . 1 . . . . . 131 ALA CA . 51294 1 324 . 1 . 1 131 131 ALA N N 15 116.624 0.049 . 1 . . . . . 131 ALA N . 51294 1 325 . 1 . 1 132 132 TYR H H 1 7.713 0.003 . 1 . . . . . 132 TYR H . 51294 1 326 . 1 . 1 132 132 TYR C C 13 174.651 0.000 . 1 . . . . . 132 TYR C . 51294 1 327 . 1 . 1 132 132 TYR CA C 13 55.817 0.000 . 1 . . . . . 132 TYR CA . 51294 1 328 . 1 . 1 132 132 TYR N N 15 112.908 0.027 . 1 . . . . . 132 TYR N . 51294 1 329 . 1 . 1 133 133 ARG H H 1 7.192 0.002 . 1 . . . . . 133 ARG H . 51294 1 330 . 1 . 1 133 133 ARG CA C 13 54.201 0.000 . 1 . . . . . 133 ARG CA . 51294 1 331 . 1 . 1 133 133 ARG N N 15 122.442 0.026 . 1 . . . . . 133 ARG N . 51294 1 332 . 1 . 1 135 135 PRO C C 13 176.752 0.000 . 1 . . . . . 135 PRO C . 51294 1 333 . 1 . 1 135 135 PRO CA C 13 64.802 0.000 . 1 . . . . . 135 PRO CA . 51294 1 334 . 1 . 1 136 136 ASN H H 1 7.915 0.001 . 1 . . . . . 136 ASN H . 51294 1 335 . 1 . 1 136 136 ASN C C 13 172.779 0.000 . 1 . . . . . 136 ASN C . 51294 1 336 . 1 . 1 136 136 ASN CA C 13 51.756 0.008 . 1 . . . . . 136 ASN CA . 51294 1 337 . 1 . 1 136 136 ASN N N 15 113.204 0.032 . 1 . . . . . 136 ASN N . 51294 1 338 . 1 . 1 137 137 ALA H H 1 7.882 0.002 . 1 . . . . . 137 ALA H . 51294 1 339 . 1 . 1 137 137 ALA CA C 13 49.620 0.000 . 1 . . . . . 137 ALA CA . 51294 1 340 . 1 . 1 137 137 ALA N N 15 125.867 0.025 . 1 . . . . . 137 ALA N . 51294 1 341 . 1 . 1 138 138 PRO C C 13 174.937 0.000 . 1 . . . . . 138 PRO C . 51294 1 342 . 1 . 1 138 138 PRO CA C 13 62.852 0.000 . 1 . . . . . 138 PRO CA . 51294 1 343 . 1 . 1 139 139 ILE H H 1 8.344 0.002 . 1 . . . . . 139 ILE H . 51294 1 344 . 1 . 1 139 139 ILE C C 13 175.084 0.000 . 1 . . . . . 139 ILE C . 51294 1 345 . 1 . 1 139 139 ILE CA C 13 59.779 0.012 . 1 . . . . . 139 ILE CA . 51294 1 346 . 1 . 1 139 139 ILE N N 15 118.802 0.039 . 1 . . . . . 139 ILE N . 51294 1 347 . 1 . 1 140 140 LEU H H 1 8.067 0.001 . 1 . . . . . 140 LEU H . 51294 1 348 . 1 . 1 140 140 LEU C C 13 174.928 0.000 . 1 . . . . . 140 LEU C . 51294 1 349 . 1 . 1 140 140 LEU CA C 13 54.455 0.025 . 1 . . . . . 140 LEU CA . 51294 1 350 . 1 . 1 140 140 LEU N N 15 127.972 0.029 . 1 . . . . . 140 LEU N . 51294 1 351 . 1 . 1 141 141 SER H H 1 7.872 0.001 . 1 . . . . . 141 SER H . 51294 1 352 . 1 . 1 141 141 SER C C 13 173.440 0.000 . 1 . . . . . 141 SER C . 51294 1 353 . 1 . 1 141 141 SER CA C 13 57.373 0.021 . 1 . . . . . 141 SER CA . 51294 1 354 . 1 . 1 141 141 SER N N 15 118.113 0.035 . 1 . . . . . 141 SER N . 51294 1 355 . 1 . 1 142 142 THR H H 1 8.272 0.001 . 1 . . . . . 142 THR H . 51294 1 356 . 1 . 1 142 142 THR C C 13 174.742 0.000 . 1 . . . . . 142 THR C . 51294 1 357 . 1 . 1 142 142 THR CA C 13 61.957 0.041 . 1 . . . . . 142 THR CA . 51294 1 358 . 1 . 1 142 142 THR N N 15 115.112 0.017 . 1 . . . . . 142 THR N . 51294 1 359 . 1 . 1 143 143 LEU H H 1 8.445 0.001 . 1 . . . . . 143 LEU H . 51294 1 360 . 1 . 1 143 143 LEU CA C 13 53.266 0.000 . 1 . . . . . 143 LEU CA . 51294 1 361 . 1 . 1 143 143 LEU N N 15 125.694 0.030 . 1 . . . . . 143 LEU N . 51294 1 362 . 1 . 1 144 144 PRO C C 13 176.957 0.000 . 1 . . . . . 144 PRO C . 51294 1 363 . 1 . 1 144 144 PRO CA C 13 63.012 0.000 . 1 . . . . . 144 PRO CA . 51294 1 364 . 1 . 1 145 145 GLU H H 1 8.566 0.001 . 1 . . . . . 145 GLU H . 51294 1 365 . 1 . 1 145 145 GLU C C 13 176.839 0.000 . 1 . . . . . 145 GLU C . 51294 1 366 . 1 . 1 145 145 GLU CA C 13 56.670 0.006 . 1 . . . . . 145 GLU CA . 51294 1 367 . 1 . 1 145 145 GLU N N 15 120.974 0.032 . 1 . . . . . 145 GLU N . 51294 1 368 . 1 . 1 146 146 THR H H 1 8.258 0.002 . 1 . . . . . 146 THR H . 51294 1 369 . 1 . 1 146 146 THR C C 13 174.541 0.000 . 1 . . . . . 146 THR C . 51294 1 370 . 1 . 1 146 146 THR CA C 13 61.795 0.000 . 1 . . . . . 146 THR CA . 51294 1 371 . 1 . 1 146 146 THR N N 15 115.610 0.029 . 1 . . . . . 146 THR N . 51294 1 372 . 1 . 1 147 147 THR H H 1 8.261 0.006 . 1 . . . . . 147 THR H . 51294 1 373 . 1 . 1 147 147 THR C C 13 174.194 0.000 . 1 . . . . . 147 THR C . 51294 1 374 . 1 . 1 147 147 THR CA C 13 61.973 0.000 . 1 . . . . . 147 THR CA . 51294 1 375 . 1 . 1 147 147 THR N N 15 117.955 0.075 . 1 . . . . . 147 THR N . 51294 1 376 . 1 . 1 148 148 VAL H H 1 8.299 0.001 . 1 . . . . . 148 VAL H . 51294 1 377 . 1 . 1 148 148 VAL C C 13 175.290 0.000 . 1 . . . . . 148 VAL C . 51294 1 378 . 1 . 1 148 148 VAL CA C 13 62.461 0.022 . 1 . . . . . 148 VAL CA . 51294 1 379 . 1 . 1 148 148 VAL N N 15 124.380 0.029 . 1 . . . . . 148 VAL N . 51294 1 380 . 1 . 1 149 149 VAL H H 1 7.802 0.001 . 1 . . . . . 149 VAL H . 51294 1 381 . 1 . 1 149 149 VAL CA C 13 63.627 0.000 . 1 . . . . . 149 VAL CA . 51294 1 382 . 1 . 1 149 149 VAL N N 15 128.485 0.035 . 1 . . . . . 149 VAL N . 51294 1 stop_ save_