data_52660 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52660 _Entry.Title ; Backbone chemical shifts of the human MBD2 DNA-binding domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-25 _Entry.Accession_date 2024-10-25 _Entry.Last_release_date 2024-10-25 _Entry.Original_release_date 2024-10-25 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Partial assignments of the human methyl-CpG binding domain protein 2 (MBD2) at pH 6.5 (1H, 13C, 15N) and 7.0 (1H, 15N)' _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 Remy 'Le Meur' . . . 0000-0002-9761-4863 52660 2 Diane Erdmann . . . . 52660 3 Minh-Ha Nguyen . . . 0000-0003-3603-9137 52660 4 Paola Arimondo . B. . 0000-0001-5175-4396 52660 5 'J. Inaki' Guijarro . . . 0000-0002-3826-5245 52660 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut Pasteur' . 52660 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52660 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 159 52660 '15N chemical shifts' 103 52660 '1H chemical shifts' 103 52660 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-02-03 . original BMRB . 52660 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID GB KAI2586930.1 'Human MBD2 gene' 52660 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52660 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40272948 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; In Quest of Chemical Probes for DNA Methylation Reader Proteins: Nucleoside and Dimer Analogues of 5-Methylcytosine Interact with MBD2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 64 _Citation.Journal_issue 26 _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 e202425599 _Citation.Page_last e202425599 _Citation.Year 2025 _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 Jean Contreras . . . . 52660 1 2 Sophie Vichier-Guerre . . . . 52660 1 3 Laurence Dugue . . . . 52660 1 4 Frederic Bonhomme . . . . 52660 1 5 Corinne Jallet . . . . 52660 1 6 Minh-Ha Nguyen . . . . 52660 1 7 Bruno Vitorge . . . . 52660 1 8 Alessandra Feoli . . . . 52660 1 9 Gianluca Sbardella . . . . 52660 1 10 'J. Inaki' Guijarro . . . . 52660 1 11 Paola Arimondo . B. . . 52660 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA methylation reader proteins' 52660 1 'MBD2 chemical probes' 52660 1 epigenetics 52660 1 'gene expression regulation' 52660 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 52660 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35649238 _Citation.DOI 10.1021/acschembio.1c00959 _Citation.Full_citation . _Citation.Title ; Identification of Chemical Probes Targeting MBD2. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 17 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _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 1415 _Citation.Page_last 1426 _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 Diane Erdmann D. . . . 52660 2 2 Jean Contreras J. . . . 52660 2 3 Remy 'Le Meur' R. A. . . 52660 2 4 Bruno Vitorge B. . . . 52660 2 5 Vincent Saverat V. . . . 52660 2 6 Ambre Tafit A. . . . 52660 2 7 Corinne Jallet C. . . . 52660 2 8 Veronique Cadet-Daniel V. . . . 52660 2 9 Corentin Bon C. . . . 52660 2 10 Phannarath Phansavath P. . . . 52660 2 11 Virginie Ratovelomanana-Vidal V. . . . 52660 2 12 Albert Jeltsch A. . . . 52660 2 13 Sophie Vichier-Guerre S. . . . 52660 2 14 'J Inaki' Guijarro J. I. . . 52660 2 15 Paola Arimondo P. B. . . 52660 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52660 _Assembly.ID 1 _Assembly.Name 'MBD2 DNA binding domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8741.21 _Assembly.Enzyme_commission_number . _Assembly.Details monomer _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MBD2 1 $entity_1 . . yes native no no . . . 52660 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Bind to methyl-CpG DNA to link the epigenetic marks to gene expression' 52660 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52660 _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 ; GPLGSGKRMDCPALPPGWKK EEVIRKSGLSAGKSDVYYFS PSGKKFRSKPQLARYLGNTV DLSSFDFRTGKMMPSKLQK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 142-220 _Entity.Polymer_author_seq_details 'The first 4 residues of the construct do not belong to the original sequence.' _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 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'MBD domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8741.21 _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 GB KAI2586930.1 . 'methyl-CpG-binding domain protein 2/MBD2' . . . . . . . . . . . . . . 52660 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Bind to methyl-CpG DNA to link epigenetic marks with gene expression' 52660 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 1 142 GLY . 52660 1 2 143 PRO . 52660 1 3 144 LEU . 52660 1 4 145 GLY . 52660 1 5 146 SER . 52660 1 6 147 GLY . 52660 1 7 148 LYS . 52660 1 8 149 ARG . 52660 1 9 150 MET . 52660 1 10 151 ASP . 52660 1 11 152 CYS . 52660 1 12 153 PRO . 52660 1 13 154 ALA . 52660 1 14 155 LEU . 52660 1 15 156 PRO . 52660 1 16 157 PRO . 52660 1 17 158 GLY . 52660 1 18 159 TRP . 52660 1 19 160 LYS . 52660 1 20 161 LYS . 52660 1 21 162 GLU . 52660 1 22 163 GLU . 52660 1 23 164 VAL . 52660 1 24 165 ILE . 52660 1 25 166 ARG . 52660 1 26 167 LYS . 52660 1 27 168 SER . 52660 1 28 169 GLY . 52660 1 29 170 LEU . 52660 1 30 171 SER . 52660 1 31 172 ALA . 52660 1 32 173 GLY . 52660 1 33 174 LYS . 52660 1 34 175 SER . 52660 1 35 176 ASP . 52660 1 36 177 VAL . 52660 1 37 178 TYR . 52660 1 38 179 TYR . 52660 1 39 180 PHE . 52660 1 40 181 SER . 52660 1 41 182 PRO . 52660 1 42 183 SER . 52660 1 43 184 GLY . 52660 1 44 185 LYS . 52660 1 45 186 LYS . 52660 1 46 187 PHE . 52660 1 47 188 ARG . 52660 1 48 189 SER . 52660 1 49 190 LYS . 52660 1 50 191 PRO . 52660 1 51 192 GLN . 52660 1 52 193 LEU . 52660 1 53 194 ALA . 52660 1 54 195 ARG . 52660 1 55 196 TYR . 52660 1 56 197 LEU . 52660 1 57 198 GLY . 52660 1 58 199 ASN . 52660 1 59 200 THR . 52660 1 60 201 VAL . 52660 1 61 202 ASP . 52660 1 62 203 LEU . 52660 1 63 204 SER . 52660 1 64 205 SER . 52660 1 65 206 PHE . 52660 1 66 207 ASP . 52660 1 67 208 PHE . 52660 1 68 209 ARG . 52660 1 69 210 THR . 52660 1 70 211 GLY . 52660 1 71 212 LYS . 52660 1 72 213 MET . 52660 1 73 214 MET . 52660 1 74 215 PRO . 52660 1 75 216 SER . 52660 1 76 217 LYS . 52660 1 77 218 LEU . 52660 1 78 219 GLN . 52660 1 79 220 LYS . 52660 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 52660 1 . PRO 2 2 52660 1 . LEU 3 3 52660 1 . GLY 4 4 52660 1 . SER 5 5 52660 1 . GLY 6 6 52660 1 . LYS 7 7 52660 1 . ARG 8 8 52660 1 . MET 9 9 52660 1 . ASP 10 10 52660 1 . CYS 11 11 52660 1 . PRO 12 12 52660 1 . ALA 13 13 52660 1 . LEU 14 14 52660 1 . PRO 15 15 52660 1 . PRO 16 16 52660 1 . GLY 17 17 52660 1 . TRP 18 18 52660 1 . LYS 19 19 52660 1 . LYS 20 20 52660 1 . GLU 21 21 52660 1 . GLU 22 22 52660 1 . VAL 23 23 52660 1 . ILE 24 24 52660 1 . ARG 25 25 52660 1 . LYS 26 26 52660 1 . SER 27 27 52660 1 . GLY 28 28 52660 1 . LEU 29 29 52660 1 . SER 30 30 52660 1 . ALA 31 31 52660 1 . GLY 32 32 52660 1 . LYS 33 33 52660 1 . SER 34 34 52660 1 . ASP 35 35 52660 1 . VAL 36 36 52660 1 . TYR 37 37 52660 1 . TYR 38 38 52660 1 . PHE 39 39 52660 1 . SER 40 40 52660 1 . PRO 41 41 52660 1 . SER 42 42 52660 1 . GLY 43 43 52660 1 . LYS 44 44 52660 1 . LYS 45 45 52660 1 . PHE 46 46 52660 1 . ARG 47 47 52660 1 . SER 48 48 52660 1 . LYS 49 49 52660 1 . PRO 50 50 52660 1 . GLN 51 51 52660 1 . LEU 52 52 52660 1 . ALA 53 53 52660 1 . ARG 54 54 52660 1 . TYR 55 55 52660 1 . LEU 56 56 52660 1 . GLY 57 57 52660 1 . ASN 58 58 52660 1 . THR 59 59 52660 1 . VAL 60 60 52660 1 . ASP 61 61 52660 1 . LEU 62 62 52660 1 . SER 63 63 52660 1 . SER 64 64 52660 1 . PHE 65 65 52660 1 . ASP 66 66 52660 1 . PHE 67 67 52660 1 . ARG 68 68 52660 1 . THR 69 69 52660 1 . GLY 70 70 52660 1 . LYS 71 71 52660 1 . MET 72 72 52660 1 . MET 73 73 52660 1 . PRO 74 74 52660 1 . SER 75 75 52660 1 . LYS 76 76 52660 1 . LEU 77 77 52660 1 . GLN 78 78 52660 1 . LYS 79 79 52660 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 52660 _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 . . . . . . . . . . . . . 52660 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 52660 _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 'CodonPlus(DE3) RIL' . plasmid . . pGEX-6p-2-GST-MBD2 . . . 52660 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52660 _Sample.ID 1 _Sample.Name MBD2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM sodium phosphate pH 6.5, 120 mM NaCl, 1 mM TCEP, 5% D2O' _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 'methyl-CpG-binding domain protein 2' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 52660 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 52660 1 3 NaCl 'natural abundance' . . . . . . 120 . . mM . . . . 52660 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 52660 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52660 _Sample.ID 2 _Sample.Name MBD2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM HEPES pH 7.0, 120 mM NaCl, 1 mM TCEP, 4% DMSO-d6' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '96% H2O/4% DMSO-d6' _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 'methyl-CpG-binding domain protein 2' '[U-98% 15N]' . . 1 $entity_1 . . 35 . . uM . . . . 52660 2 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 52660 2 3 NaCl 'natural abundance' . . . . . . 120 . . mM . . . . 52660 2 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 52660 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 52660 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 1' _Sample_condition_list.Details 'Condition for assignment experiments' 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' 130 . mM 52660 1 pH 6.5 . pH 52660 1 pressure 1 . atm 52660 1 temperature 293.15 . K 52660 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 52660 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Condition 2' _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' 170 . mM 52660 2 pH 7 . pH 52660 2 pressure 1 . atm 52660 2 temperature 291.15 . K 52660 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52660 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52660 1 processing . 52660 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52660 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52660 2 'data analysis' . 52660 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 52660 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III HD 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52660 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52660 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52660 1 3 '3D Best-HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52660 1 4 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52660 1 5 '3D Best-HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52660 1 6 '3D Best-HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52660 1 7 '3D Best-HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52660 1 8 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52660 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 52660 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52660 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52660 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52660 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 52660 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name 2 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52660 2 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52660 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52660 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' . . . 52660 1 2 '2D 1H-13C HSQC' . . . 52660 1 3 '3D Best-HNCO' . . . 52660 1 4 '3D CBCA(CO)NH' . . . 52660 1 5 '3D Best-HNCA' . . . 52660 1 6 '3D Best-HN(CA)CO' . . . 52660 1 7 '3D Best-HNCACB' . . . 52660 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 . . 52660 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 PRO C C 13 177.080 . . 1 . . . . . 143 PRO C . 52660 1 2 . 1 . 1 2 2 PRO CA C 13 63.069 . . 1 . . . . . 143 PRO CA . 52660 1 3 . 1 . 1 2 2 PRO CB C 13 32.302 . . 1 . . . . . 143 PRO CB . 52660 1 4 . 1 . 1 2 2 PRO CG C 13 27.108 . . 1 . . . . . 143 PRO CG . 52660 1 5 . 1 . 1 2 2 PRO CD C 13 49.650 . . 1 . . . . . 143 PRO CD . 52660 1 6 . 1 . 1 3 3 LEU H H 1 8.561 . . 1 . . . . . 144 LEU HN . 52660 1 7 . 1 . 1 3 3 LEU C C 13 178.011 . . 1 . . . . . 144 LEU C . 52660 1 8 . 1 . 1 3 3 LEU CA C 13 55.443 . . 1 . . . . . 144 LEU CA . 52660 1 9 . 1 . 1 3 3 LEU CB C 13 42.371 . . 1 . . . . . 144 LEU CB . 52660 1 10 . 1 . 1 3 3 LEU CG C 13 27.027 . . 1 . . . . . 144 LEU CG . 52660 1 11 . 1 . 1 3 3 LEU CD1 C 13 24.890 . . 1 . . . . . 144 LEU CD1 . 52660 1 12 . 1 . 1 3 3 LEU CD2 C 13 23.607 . . 1 . . . . . 144 LEU CD2 . 52660 1 13 . 1 . 1 3 3 LEU N N 15 122.519 . . 1 . . . . . 144 LEU N . 52660 1 14 . 1 . 1 4 4 GLY H H 1 8.463 . . 1 . . . . . 145 GLY HN . 52660 1 15 . 1 . 1 4 4 GLY C C 13 174.272 . . 1 . . . . . 145 GLY C . 52660 1 16 . 1 . 1 4 4 GLY CA C 13 45.283 . . 1 . . . . . 145 GLY CA . 52660 1 17 . 1 . 1 4 4 GLY N N 15 110.044 . . 1 . . . . . 145 GLY N . 52660 1 18 . 1 . 1 5 5 SER H H 1 8.300 . . 1 . . . . . 146 SER HN . 52660 1 19 . 1 . 1 5 5 SER C C 13 175.184 . . 1 . . . . . 146 SER C . 52660 1 20 . 1 . 1 5 5 SER CA C 13 58.542 . . 1 . . . . . 146 SER CA . 52660 1 21 . 1 . 1 5 5 SER CB C 13 64.075 . . 1 . . . . . 146 SER CB . 52660 1 22 . 1 . 1 5 5 SER N N 15 115.765 . . 1 . . . . . 146 SER N . 52660 1 23 . 1 . 1 6 6 GLY H H 1 8.620 . . 1 . . . . . 147 GLY HN . 52660 1 24 . 1 . 1 6 6 GLY C C 13 173.764 . . 1 . . . . . 147 GLY C . 52660 1 25 . 1 . 1 6 6 GLY CA C 13 45.352 . . 1 . . . . . 147 GLY CA . 52660 1 26 . 1 . 1 6 6 GLY N N 15 111.321 . . 1 . . . . . 147 GLY N . 52660 1 27 . 1 . 1 7 7 LYS H H 1 8.199 . . 1 . . . . . 148 LYS HN . 52660 1 28 . 1 . 1 7 7 LYS C C 13 175.890 . . 1 . . . . . 148 LYS C . 52660 1 29 . 1 . 1 7 7 LYS CA C 13 55.917 . . 1 . . . . . 148 LYS CA . 52660 1 30 . 1 . 1 7 7 LYS CB C 13 33.322 . . 1 . . . . . 148 LYS CB . 52660 1 31 . 1 . 1 7 7 LYS N N 15 120.682 . . 1 . . . . . 148 LYS N . 52660 1 32 . 1 . 1 8 8 ARG H H 1 8.370 . . 1 . . . . . 149 ARG HN . 52660 1 33 . 1 . 1 8 8 ARG CB C 13 31.111 . . 1 . . . . . 149 ARG CB . 52660 1 34 . 1 . 1 8 8 ARG N N 15 122.877 . . 1 . . . . . 149 ARG N . 52660 1 35 . 1 . 1 12 12 PRO C C 13 176.229 . . 1 . . . . . 153 PRO C . 52660 1 36 . 1 . 1 12 12 PRO CA C 13 63.160 . . 1 . . . . . 153 PRO CA . 52660 1 37 . 1 . 1 12 12 PRO CB C 13 32.035 . . 1 . . . . . 153 PRO CB . 52660 1 38 . 1 . 1 13 13 ALA H H 1 8.308 . . 1 . . . . . 154 ALA HN . 52660 1 39 . 1 . 1 13 13 ALA C C 13 177.329 . . 1 . . . . . 154 ALA C . 52660 1 40 . 1 . 1 13 13 ALA CA C 13 52.077 . . 1 . . . . . 154 ALA CA . 52660 1 41 . 1 . 1 13 13 ALA CB C 13 19.173 . . 1 . . . . . 154 ALA CB . 52660 1 42 . 1 . 1 13 13 ALA N N 15 124.286 . . 1 . . . . . 154 ALA N . 52660 1 43 . 1 . 1 14 14 LEU H H 1 8.145 . . 1 . . . . . 155 LEU HN . 52660 1 44 . 1 . 1 14 14 LEU CA C 13 52.585 . . 1 . . . . . 155 LEU CA . 52660 1 45 . 1 . 1 14 14 LEU N N 15 123.126 . . 1 . . . . . 155 LEU N . 52660 1 46 . 1 . 1 16 16 PRO C C 13 177.844 . . 1 . . . . . 157 PRO C . 52660 1 47 . 1 . 1 16 16 PRO CA C 13 64.602 . . 1 . . . . . 157 PRO CA . 52660 1 48 . 1 . 1 16 16 PRO CB C 13 32.302 . . 1 . . . . . 157 PRO CB . 52660 1 49 . 1 . 1 16 16 PRO CG C 13 27.962 . . 1 . . . . . 157 PRO CG . 52660 1 50 . 1 . 1 17 17 GLY H H 1 8.660 . . 1 . . . . . 158 GLY HN . 52660 1 51 . 1 . 1 17 17 GLY C C 13 174.849 . . 1 . . . . . 158 GLY C . 52660 1 52 . 1 . 1 17 17 GLY CA C 13 45.473 . . 1 . . . . . 158 GLY CA . 52660 1 53 . 1 . 1 17 17 GLY N N 15 111.537 . . 1 . . . . . 158 GLY N . 52660 1 54 . 1 . 1 18 18 TRP H H 1 7.836 . . 1 . . . . . 159 TRP HN . 52660 1 55 . 1 . 1 18 18 TRP HE1 H 1 10.820 . . 1 . . . . . 159 TRP HE1 . 52660 1 56 . 1 . 1 18 18 TRP C C 13 176.930 . . 1 . . . . . 159 TRP C . 52660 1 57 . 1 . 1 18 18 TRP CA C 13 59.281 . . 1 . . . . . 159 TRP CA . 52660 1 58 . 1 . 1 18 18 TRP CB C 13 30.389 . . 1 . . . . . 159 TRP CB . 52660 1 59 . 1 . 1 18 18 TRP N N 15 121.443 . . 1 . . . . . 159 TRP N . 52660 1 60 . 1 . 1 18 18 TRP NE1 N 15 129.853 . . 1 . . . . . 159 TRP NE1 . 52660 1 61 . 1 . 1 19 19 LYS H H 1 8.881 . . 1 . . . . . 160 LYS HN . 52660 1 62 . 1 . 1 19 19 LYS CA C 13 54.226 . . 1 . . . . . 160 LYS CA . 52660 1 63 . 1 . 1 19 19 LYS N N 15 120.046 . . 1 . . . . . 160 LYS N . 52660 1 64 . 1 . 1 21 21 GLU C C 13 175.665 . . 1 . . . . . 162 GLU C . 52660 1 65 . 1 . 1 21 21 GLU CA C 13 55.101 . . 1 . . . . . 162 GLU CA . 52660 1 66 . 1 . 1 21 21 GLU CB C 13 33.278 . . 1 . . . . . 162 GLU CB . 52660 1 67 . 1 . 1 22 22 GLU H H 1 8.414 . . 1 . . . . . 163 GLU HN . 52660 1 68 . 1 . 1 22 22 GLU C C 13 175.889 . . 1 . . . . . 163 GLU C . 52660 1 69 . 1 . 1 22 22 GLU CA C 13 54.440 . . 1 . . . . . 163 GLU CA . 52660 1 70 . 1 . 1 22 22 GLU N N 15 121.686 . . 1 . . . . . 163 GLU N . 52660 1 71 . 1 . 1 23 23 VAL H H 1 7.939 . . 1 . . . . . 164 VAL HN . 52660 1 72 . 1 . 1 23 23 VAL C C 13 175.709 . . 1 . . . . . 164 VAL C . 52660 1 73 . 1 . 1 23 23 VAL CA C 13 62.418 . . 1 . . . . . 164 VAL CA . 52660 1 74 . 1 . 1 23 23 VAL CB C 13 33.256 . . 1 . . . . . 164 VAL CB . 52660 1 75 . 1 . 1 23 23 VAL N N 15 119.468 . . 1 . . . . . 164 VAL N . 52660 1 76 . 1 . 1 24 24 ILE H H 1 8.120 . . 1 . . . . . 165 ILE HN . 52660 1 77 . 1 . 1 24 24 ILE CA C 13 57.663 . . 1 . . . . . 165 ILE CA . 52660 1 78 . 1 . 1 24 24 ILE CB C 13 39.868 . . 1 . . . . . 165 ILE CB . 52660 1 79 . 1 . 1 24 24 ILE N N 15 123.151 . . 1 . . . . . 165 ILE N . 52660 1 80 . 1 . 1 25 25 ARG H H 1 7.809 . . 1 . . . . . 166 ARG HN . 52660 1 81 . 1 . 1 25 25 ARG CA C 13 57.567 . . 1 . . . . . 166 ARG CA . 52660 1 82 . 1 . 1 25 25 ARG N N 15 126.268 . . 1 . . . . . 166 ARG N . 52660 1 83 . 1 . 1 27 27 SER C C 13 175.112 . . 1 . . . . . 168 SER C . 52660 1 84 . 1 . 1 27 27 SER CA C 13 57.897 . . 1 . . . . . 168 SER CA . 52660 1 85 . 1 . 1 27 27 SER CB C 13 63.545 . . 1 . . . . . 168 SER CB . 52660 1 86 . 1 . 1 28 28 GLY H H 1 8.330 . . 1 . . . . . 169 GLY HN . 52660 1 87 . 1 . 1 28 28 GLY CA C 13 45.469 . . 1 . . . . . 169 GLY CA . 52660 1 88 . 1 . 1 28 28 GLY N N 15 111.817 . . 1 . . . . . 169 GLY N . 52660 1 89 . 1 . 1 29 29 LEU C C 13 178.370 . . 1 . . . . . 170 LEU C . 52660 1 90 . 1 . 1 29 29 LEU CB C 13 42.054 . . 1 . . . . . 170 LEU CB . 52660 1 91 . 1 . 1 30 30 SER H H 1 8.373 . . 1 . . . . . 171 SER HN . 52660 1 92 . 1 . 1 30 30 SER C C 13 173.582 . . 1 . . . . . 171 SER C . 52660 1 93 . 1 . 1 30 30 SER CA C 13 57.831 . . 1 . . . . . 171 SER CA . 52660 1 94 . 1 . 1 30 30 SER CB C 13 63.278 . . 1 . . . . . 171 SER CB . 52660 1 95 . 1 . 1 30 30 SER N N 15 114.244 . . 1 . . . . . 171 SER N . 52660 1 96 . 1 . 1 31 31 ALA H H 1 7.726 . . 1 . . . . . 172 ALA HN . 52660 1 97 . 1 . 1 31 31 ALA C C 13 178.227 . . 1 . . . . . 172 ALA C . 52660 1 98 . 1 . 1 31 31 ALA CA C 13 53.255 . . 1 . . . . . 172 ALA CA . 52660 1 99 . 1 . 1 31 31 ALA CB C 13 18.541 . . 1 . . . . . 172 ALA CB . 52660 1 100 . 1 . 1 31 31 ALA N N 15 123.565 . . 1 . . . . . 172 ALA N . 52660 1 101 . 1 . 1 32 32 GLY H H 1 8.556 . . 1 . . . . . 173 GLY HN . 52660 1 102 . 1 . 1 32 32 GLY C C 13 174.119 . . 1 . . . . . 173 GLY C . 52660 1 103 . 1 . 1 32 32 GLY CA C 13 45.184 . . 1 . . . . . 173 GLY CA . 52660 1 104 . 1 . 1 32 32 GLY N N 15 109.458 . . 1 . . . . . 173 GLY N . 52660 1 105 . 1 . 1 33 33 LYS H H 1 8.111 . . 1 . . . . . 174 LYS HN . 52660 1 106 . 1 . 1 33 33 LYS C C 13 175.696 . . 1 . . . . . 174 LYS C . 52660 1 107 . 1 . 1 33 33 LYS CA C 13 55.905 . . 1 . . . . . 174 LYS CA . 52660 1 108 . 1 . 1 33 33 LYS CB C 13 33.601 . . 1 . . . . . 174 LYS CB . 52660 1 109 . 1 . 1 33 33 LYS N N 15 120.881 . . 1 . . . . . 174 LYS N . 52660 1 110 . 1 . 1 34 34 SER H H 1 8.469 . . 1 . . . . . 175 SER HN . 52660 1 111 . 1 . 1 34 34 SER C C 13 173.884 . . 1 . . . . . 175 SER C . 52660 1 112 . 1 . 1 34 34 SER CA C 13 57.381 . . 1 . . . . . 175 SER CA . 52660 1 113 . 1 . 1 34 34 SER CB C 13 65.213 . . 1 . . . . . 175 SER CB . 52660 1 114 . 1 . 1 34 34 SER N N 15 116.610 . . 1 . . . . . 175 SER N . 52660 1 115 . 1 . 1 35 35 ASP H H 1 8.789 . . 1 . . . . . 176 ASP HN . 52660 1 116 . 1 . 1 35 35 ASP C C 13 173.939 . . 1 . . . . . 176 ASP C . 52660 1 117 . 1 . 1 35 35 ASP CA C 13 53.787 . . 1 . . . . . 176 ASP CA . 52660 1 118 . 1 . 1 35 35 ASP CB C 13 44.272 . . 1 . . . . . 176 ASP CB . 52660 1 119 . 1 . 1 35 35 ASP N N 15 122.927 . . 1 . . . . . 176 ASP N . 52660 1 120 . 1 . 1 36 36 VAL H H 1 8.090 . . 1 . . . . . 177 VAL HN . 52660 1 121 . 1 . 1 36 36 VAL C C 13 173.534 . . 1 . . . . . 177 VAL C . 52660 1 122 . 1 . 1 36 36 VAL CA C 13 61.471 . . 1 . . . . . 177 VAL CA . 52660 1 123 . 1 . 1 36 36 VAL N N 15 121.442 . . 1 . . . . . 177 VAL N . 52660 1 124 . 1 . 1 37 37 TYR H H 1 8.531 . . 1 . . . . . 178 TYR HN . 52660 1 125 . 1 . 1 37 37 TYR CA C 13 54.810 . . 1 . . . . . 178 TYR CA . 52660 1 126 . 1 . 1 37 37 TYR N N 15 122.359 . . 1 . . . . . 178 TYR N . 52660 1 127 . 1 . 1 38 38 TYR C C 13 174.903 . . 1 . . . . . 179 TYR C . 52660 1 128 . 1 . 1 38 38 TYR CB C 13 43.075 . . 1 . . . . . 179 TYR CB . 52660 1 129 . 1 . 1 39 39 PHE H H 1 9.555 . . 1 . . . . . 180 PHE HN . 52660 1 130 . 1 . 1 39 39 PHE C C 13 175.225 . . 1 . . . . . 180 PHE C . 52660 1 131 . 1 . 1 39 39 PHE CA C 13 55.784 . . 1 . . . . . 180 PHE CA . 52660 1 132 . 1 . 1 39 39 PHE CB C 13 42.742 . . 1 . . . . . 180 PHE CB . 52660 1 133 . 1 . 1 39 39 PHE N N 15 118.938 . . 1 . . . . . 180 PHE N . 52660 1 134 . 1 . 1 40 40 SER H H 1 8.881 . . 1 . . . . . 181 SER HN . 52660 1 135 . 1 . 1 40 40 SER CA C 13 55.621 . . 1 . . . . . 181 SER CA . 52660 1 136 . 1 . 1 40 40 SER CB C 13 62.756 . . 1 . . . . . 181 SER CB . 52660 1 137 . 1 . 1 40 40 SER N N 15 118.833 . . 1 . . . . . 181 SER N . 52660 1 138 . 1 . 1 42 42 SER CA C 13 58.257 . . 1 . . . . . 183 SER CA . 52660 1 139 . 1 . 1 42 42 SER CB C 13 64.017 . . 1 . . . . . 183 SER CB . 52660 1 140 . 1 . 1 43 43 GLY H H 1 8.522 . . 1 . . . . . 184 GLY HN . 52660 1 141 . 1 . 1 43 43 GLY C C 13 174.199 . . 1 . . . . . 184 GLY C . 52660 1 142 . 1 . 1 43 43 GLY CA C 13 45.368 . . 1 . . . . . 184 GLY CA . 52660 1 143 . 1 . 1 43 43 GLY N N 15 110.995 . . 1 . . . . . 184 GLY N . 52660 1 144 . 1 . 1 44 44 LYS H H 1 7.480 . . 1 . . . . . 185 LYS HN . 52660 1 145 . 1 . 1 44 44 LYS C C 13 174.305 . . 1 . . . . . 185 LYS C . 52660 1 146 . 1 . 1 44 44 LYS CA C 13 56.448 . . 1 . . . . . 185 LYS CA . 52660 1 147 . 1 . 1 44 44 LYS N N 15 122.163 . . 1 . . . . . 185 LYS N . 52660 1 148 . 1 . 1 45 45 LYS H H 1 7.997 . . 1 . . . . . 186 LYS HN . 52660 1 149 . 1 . 1 45 45 LYS C C 13 175.938 . . 1 . . . . . 186 LYS C . 52660 1 150 . 1 . 1 45 45 LYS CA C 13 55.629 . . 1 . . . . . 186 LYS CA . 52660 1 151 . 1 . 1 45 45 LYS N N 15 124.310 . . 1 . . . . . 186 LYS N . 52660 1 152 . 1 . 1 46 46 PHE H H 1 9.572 . . 1 . . . . . 187 PHE HN . 52660 1 153 . 1 . 1 46 46 PHE C C 13 176.063 . . 1 . . . . . 187 PHE C . 52660 1 154 . 1 . 1 46 46 PHE CA C 13 58.009 . . 1 . . . . . 187 PHE CA . 52660 1 155 . 1 . 1 46 46 PHE CB C 13 42.881 . . 1 . . . . . 187 PHE CB . 52660 1 156 . 1 . 1 46 46 PHE N N 15 124.174 . . 1 . . . . . 187 PHE N . 52660 1 157 . 1 . 1 47 47 ARG H H 1 9.190 . . 1 . . . . . 188 ARG HN . 52660 1 158 . 1 . 1 47 47 ARG C C 13 175.088 . . 1 . . . . . 188 ARG C . 52660 1 159 . 1 . 1 47 47 ARG CA C 13 55.558 . . 1 . . . . . 188 ARG CA . 52660 1 160 . 1 . 1 47 47 ARG CG C 13 27.137 . . 1 . . . . . 188 ARG CG . 52660 1 161 . 1 . 1 47 47 ARG N N 15 118.304 . . 1 . . . . . 188 ARG N . 52660 1 162 . 1 . 1 48 48 SER H H 1 7.795 . . 1 . . . . . 189 SER HN . 52660 1 163 . 1 . 1 48 48 SER C C 13 172.901 . . 1 . . . . . 189 SER C . 52660 1 164 . 1 . 1 48 48 SER CA C 13 56.807 . . 1 . . . . . 189 SER CA . 52660 1 165 . 1 . 1 48 48 SER CB C 13 66.334 . . 1 . . . . . 189 SER CB . 52660 1 166 . 1 . 1 48 48 SER N N 15 114.083 . . 1 . . . . . 189 SER N . 52660 1 167 . 1 . 1 49 49 LYS H H 1 8.921 . . 1 . . . . . 190 LYS HN . 52660 1 168 . 1 . 1 49 49 LYS CA C 13 61.521 . . 1 . . . . . 190 LYS CA . 52660 1 169 . 1 . 1 49 49 LYS N N 15 123.092 . . 1 . . . . . 190 LYS N . 52660 1 170 . 1 . 1 50 50 PRO C C 13 179.566 . . 1 . . . . . 191 PRO C . 52660 1 171 . 1 . 1 50 50 PRO CA C 13 66.167 . . 1 . . . . . 191 PRO CA . 52660 1 172 . 1 . 1 51 51 GLN H H 1 7.150 . . 1 . . . . . 192 GLN HN . 52660 1 173 . 1 . 1 51 51 GLN C C 13 179.364 . . 1 . . . . . 192 GLN C . 52660 1 174 . 1 . 1 51 51 GLN CA C 13 58.983 . . 1 . . . . . 192 GLN CA . 52660 1 175 . 1 . 1 51 51 GLN N N 15 115.668 . . 1 . . . . . 192 GLN N . 52660 1 176 . 1 . 1 52 52 LEU H H 1 7.849 . . 1 . . . . . 193 LEU HN . 52660 1 177 . 1 . 1 52 52 LEU C C 13 177.636 . . 1 . . . . . 193 LEU C . 52660 1 178 . 1 . 1 52 52 LEU CA C 13 58.151 . . 1 . . . . . 193 LEU CA . 52660 1 179 . 1 . 1 52 52 LEU N N 15 122.266 . . 1 . . . . . 193 LEU N . 52660 1 180 . 1 . 1 53 53 ALA H H 1 8.929 . . 1 . . . . . 194 ALA HN . 52660 1 181 . 1 . 1 53 53 ALA C C 13 181.270 . . 1 . . . . . 194 ALA C . 52660 1 182 . 1 . 1 53 53 ALA CA C 13 54.589 . . 1 . . . . . 194 ALA CA . 52660 1 183 . 1 . 1 53 53 ALA CB C 13 18.246 . . 1 . . . . . 194 ALA CB . 52660 1 184 . 1 . 1 53 53 ALA N N 15 120.325 . . 1 . . . . . 194 ALA N . 52660 1 185 . 1 . 1 54 54 ARG H H 1 7.927 . . 1 . . . . . 195 ARG HN . 52660 1 186 . 1 . 1 54 54 ARG C C 13 177.919 . . 1 . . . . . 195 ARG C . 52660 1 187 . 1 . 1 54 54 ARG CA C 13 58.710 . . 1 . . . . . 195 ARG CA . 52660 1 188 . 1 . 1 54 54 ARG N N 15 117.817 . . 1 . . . . . 195 ARG N . 52660 1 189 . 1 . 1 55 55 TYR H H 1 7.503 . . 1 . . . . . 196 TYR HN . 52660 1 190 . 1 . 1 55 55 TYR CA C 13 61.115 . . 1 . . . . . 196 TYR CA . 52660 1 191 . 1 . 1 55 55 TYR N N 15 119.235 . . 1 . . . . . 196 TYR N . 52660 1 192 . 1 . 1 56 56 LEU C C 13 178.703 . . 1 . . . . . 197 LEU C . 52660 1 193 . 1 . 1 56 56 LEU CA C 13 55.977 . . 1 . . . . . 197 LEU CA . 52660 1 194 . 1 . 1 57 57 GLY H H 1 7.880 . . 1 . . . . . 198 GLY HN . 52660 1 195 . 1 . 1 57 57 GLY C C 13 174.070 . . 1 . . . . . 198 GLY C . 52660 1 196 . 1 . 1 57 57 GLY CA C 13 46.161 . . 1 . . . . . 198 GLY CA . 52660 1 197 . 1 . 1 57 57 GLY N N 15 108.245 . . 1 . . . . . 198 GLY N . 52660 1 198 . 1 . 1 58 58 ASN H H 1 8.582 . . 1 . . . . . 199 ASN HN . 52660 1 199 . 1 . 1 58 58 ASN C C 13 176.661 . . 1 . . . . . 199 ASN C . 52660 1 200 . 1 . 1 58 58 ASN CA C 13 53.639 . . 1 . . . . . 199 ASN CA . 52660 1 201 . 1 . 1 58 58 ASN CB C 13 38.010 . . 1 . . . . . 199 ASN CB . 52660 1 202 . 1 . 1 58 58 ASN N N 15 118.687 . . 1 . . . . . 199 ASN N . 52660 1 203 . 1 . 1 59 59 THR H H 1 8.068 . . 1 . . . . . 200 THR HN . 52660 1 204 . 1 . 1 59 59 THR C C 13 174.296 . . 1 . . . . . 200 THR C . 52660 1 205 . 1 . 1 59 59 THR CA C 13 64.006 . . 1 . . . . . 200 THR CA . 52660 1 206 . 1 . 1 59 59 THR N N 15 110.836 . . 1 . . . . . 200 THR N . 52660 1 207 . 1 . 1 60 60 VAL H H 1 7.054 . . 1 . . . . . 201 VAL HN . 52660 1 208 . 1 . 1 60 60 VAL C C 13 173.403 . . 1 . . . . . 201 VAL C . 52660 1 209 . 1 . 1 60 60 VAL CA C 13 60.708 . . 1 . . . . . 201 VAL CA . 52660 1 210 . 1 . 1 60 60 VAL N N 15 118.532 . . 1 . . . . . 201 VAL N . 52660 1 211 . 1 . 1 61 61 ASP H H 1 8.429 . . 1 . . . . . 202 ASP HN . 52660 1 212 . 1 . 1 61 61 ASP C C 13 177.011 . . 1 . . . . . 202 ASP C . 52660 1 213 . 1 . 1 61 61 ASP CA C 13 53.299 . . 1 . . . . . 202 ASP CA . 52660 1 214 . 1 . 1 61 61 ASP N N 15 124.129 . . 1 . . . . . 202 ASP N . 52660 1 215 . 1 . 1 62 62 LEU H H 1 9.006 . . 1 . . . . . 203 LEU HN . 52660 1 216 . 1 . 1 62 62 LEU CA C 13 53.678 . . 1 . . . . . 203 LEU CA . 52660 1 217 . 1 . 1 62 62 LEU N N 15 126.769 . . 1 . . . . . 203 LEU N . 52660 1 218 . 1 . 1 65 65 PHE C C 13 174.788 . . 1 . . . . . 206 PHE C . 52660 1 219 . 1 . 1 65 65 PHE CA C 13 58.330 . . 1 . . . . . 206 PHE CA . 52660 1 220 . 1 . 1 65 65 PHE CB C 13 39.937 . . 1 . . . . . 206 PHE CB . 52660 1 221 . 1 . 1 66 66 ASP H H 1 8.087 . . 1 . . . . . 207 ASP HN . 52660 1 222 . 1 . 1 66 66 ASP C C 13 176.038 . . 1 . . . . . 207 ASP C . 52660 1 223 . 1 . 1 66 66 ASP CA C 13 53.646 . . 1 . . . . . 207 ASP CA . 52660 1 224 . 1 . 1 66 66 ASP CB C 13 41.793 . . 1 . . . . . 207 ASP CB . 52660 1 225 . 1 . 1 66 66 ASP N N 15 123.039 . . 1 . . . . . 207 ASP N . 52660 1 226 . 1 . 1 67 67 PHE H H 1 8.241 . . 1 . . . . . 208 PHE HN . 52660 1 227 . 1 . 1 67 67 PHE CA C 13 59.143 . . 1 . . . . . 208 PHE CA . 52660 1 228 . 1 . 1 67 67 PHE CB C 13 38.894 . . 1 . . . . . 208 PHE CB . 52660 1 229 . 1 . 1 67 67 PHE N N 15 122.599 . . 1 . . . . . 208 PHE N . 52660 1 230 . 1 . 1 68 68 ARG H H 1 8.196 . . 1 . . . . . 209 ARG HN . 52660 1 231 . 1 . 1 68 68 ARG C C 13 177.297 . . 1 . . . . . 209 ARG C . 52660 1 232 . 1 . 1 68 68 ARG CA C 13 57.536 . . 1 . . . . . 209 ARG CA . 52660 1 233 . 1 . 1 68 68 ARG N N 15 120.545 . . 1 . . . . . 209 ARG N . 52660 1 234 . 1 . 1 69 69 THR H H 1 7.771 . . 1 . . . . . 210 THR HN . 52660 1 235 . 1 . 1 69 69 THR C C 13 175.611 . . 1 . . . . . 210 THR C . 52660 1 236 . 1 . 1 69 69 THR CA C 13 62.025 . . 1 . . . . . 210 THR CA . 52660 1 237 . 1 . 1 69 69 THR N N 15 110.716 . . 1 . . . . . 210 THR N . 52660 1 238 . 1 . 1 70 70 GLY H H 1 8.274 . . 1 . . . . . 211 GLY HN . 52660 1 239 . 1 . 1 70 70 GLY C C 13 173.865 . . 1 . . . . . 211 GLY C . 52660 1 240 . 1 . 1 70 70 GLY CA C 13 45.737 . . 1 . . . . . 211 GLY CA . 52660 1 241 . 1 . 1 70 70 GLY N N 15 111.039 . . 1 . . . . . 211 GLY N . 52660 1 242 . 1 . 1 71 71 LYS H H 1 7.842 . . 1 . . . . . 212 LYS HN . 52660 1 243 . 1 . 1 71 71 LYS CA C 13 55.700 . . 1 . . . . . 212 LYS CA . 52660 1 244 . 1 . 1 71 71 LYS CB C 13 33.511 . . 1 . . . . . 212 LYS CB . 52660 1 245 . 1 . 1 71 71 LYS N N 15 119.870 . . 1 . . . . . 212 LYS N . 52660 1 246 . 1 . 1 74 74 PRO C C 13 176.894 . . 1 . . . . . 215 PRO C . 52660 1 247 . 1 . 1 74 74 PRO CA C 13 63.118 . . 1 . . . . . 215 PRO CA . 52660 1 248 . 1 . 1 75 75 SER H H 1 8.415 . . 1 . . . . . 216 SER HN . 52660 1 249 . 1 . 1 75 75 SER C C 13 174.689 . . 1 . . . . . 216 SER C . 52660 1 250 . 1 . 1 75 75 SER CA C 13 58.339 . . 1 . . . . . 216 SER CA . 52660 1 251 . 1 . 1 75 75 SER CB C 13 63.959 . . 1 . . . . . 216 SER CB . 52660 1 252 . 1 . 1 75 75 SER N N 15 116.443 . . 1 . . . . . 216 SER N . 52660 1 253 . 1 . 1 76 76 LYS H H 1 8.392 . . 1 . . . . . 217 LYS HN . 52660 1 254 . 1 . 1 76 76 LYS C C 13 176.308 . . 1 . . . . . 217 LYS C . 52660 1 255 . 1 . 1 76 76 LYS CA C 13 56.345 . . 1 . . . . . 217 LYS CA . 52660 1 256 . 1 . 1 76 76 LYS CB C 13 32.972 . . 1 . . . . . 217 LYS CB . 52660 1 257 . 1 . 1 76 76 LYS N N 15 123.189 . . 1 . . . . . 217 LYS N . 52660 1 258 . 1 . 1 77 77 LEU H H 1 8.203 . . 1 . . . . . 218 LEU HN . 52660 1 259 . 1 . 1 77 77 LEU C C 13 177.039 . . 1 . . . . . 218 LEU C . 52660 1 260 . 1 . 1 77 77 LEU CA C 13 55.165 . . 1 . . . . . 218 LEU CA . 52660 1 261 . 1 . 1 77 77 LEU CB C 13 42.343 . . 1 . . . . . 218 LEU CB . 52660 1 262 . 1 . 1 77 77 LEU N N 15 123.012 . . 1 . . . . . 218 LEU N . 52660 1 263 . 1 . 1 78 78 GLN H H 1 8.290 . . 1 . . . . . 219 GLN HN . 52660 1 264 . 1 . 1 78 78 GLN C C 13 174.778 . . 1 . . . . . 219 GLN C . 52660 1 265 . 1 . 1 78 78 GLN CA C 13 55.696 . . 1 . . . . . 219 GLN CA . 52660 1 266 . 1 . 1 78 78 GLN CB C 13 29.671 . . 1 . . . . . 219 GLN CB . 52660 1 267 . 1 . 1 78 78 GLN N N 15 122.059 . . 1 . . . . . 219 GLN N . 52660 1 268 . 1 . 1 79 79 LYS H H 1 8.000 . . 1 . . . . . 220 LYS HN . 52660 1 269 . 1 . 1 79 79 LYS CA C 13 57.791 . . 1 . . . . . 220 LYS CA . 52660 1 270 . 1 . 1 79 79 LYS CB C 13 33.663 . . 1 . . . . . 220 LYS CB . 52660 1 271 . 1 . 1 79 79 LYS N N 15 128.463 . . 1 . . . . . 220 LYS N . 52660 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52660 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 8 '2D 1H-15N HSQC' . . . 52660 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 52660 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 LEU H H 1 8.569 . . 1 . . . . . 144 LEU HN . 52660 2 2 . 1 . 1 3 3 LEU N N 15 122.538 . . 1 . . . . . 144 LEU N . 52660 2 3 . 1 . 1 4 4 GLY H H 1 8.464 . . 1 . . . . . 145 GLY HN . 52660 2 4 . 1 . 1 4 4 GLY N N 15 110.097 . . 1 . . . . . 145 GLY N . 52660 2 5 . 1 . 1 5 5 SER H H 1 8.296 . . 1 . . . . . 146 SER HN . 52660 2 6 . 1 . 1 5 5 SER N N 15 115.824 . . 1 . . . . . 146 SER N . 52660 2 7 . 1 . 1 6 6 GLY H H 1 8.629 . . 1 . . . . . 147 GLY HN . 52660 2 8 . 1 . 1 6 6 GLY N N 15 111.425 . . 1 . . . . . 147 GLY N . 52660 2 9 . 1 . 1 7 7 LYS H H 1 8.195 . . 1 . . . . . 148 LYS HN . 52660 2 10 . 1 . 1 7 7 LYS N N 15 120.693 . . 1 . . . . . 148 LYS N . 52660 2 11 . 1 . 1 17 17 GLY H H 1 8.654 . . 1 . . . . . 158 GLY HN . 52660 2 12 . 1 . 1 17 17 GLY N N 15 111.572 . . 1 . . . . . 158 GLY N . 52660 2 13 . 1 . 1 18 18 TRP H H 1 7.830 . . 1 . . . . . 159 TRP HN . 52660 2 14 . 1 . 1 18 18 TRP HE1 H 1 10.811 . . 1 . . . . . 159 TRP HE1 . 52660 2 15 . 1 . 1 18 18 TRP N N 15 121.480 . . 1 . . . . . 159 TRP N . 52660 2 16 . 1 . 1 18 18 TRP NE1 N 15 129.862 . . 1 . . . . . 159 TRP NE1 . 52660 2 17 . 1 . 1 19 19 LYS H H 1 8.877 . . 1 . . . . . 160 LYS HN . 52660 2 18 . 1 . 1 19 19 LYS N N 15 120.082 . . 1 . . . . . 160 LYS N . 52660 2 19 . 1 . 1 20 20 LYS H H 1 8.553 . . 1 . . . . . 161 LYS HN . 52660 2 20 . 1 . 1 20 20 LYS N N 15 124.427 . . 1 . . . . . 161 LYS N . 52660 2 21 . 1 . 1 22 22 GLU H H 1 8.481 . . 1 . . . . . 163 GLU HN . 52660 2 22 . 1 . 1 22 22 GLU N N 15 121.686 . . 1 . . . . . 163 GLU N . 52660 2 23 . 1 . 1 28 28 GLY H H 1 8.329 . . 1 . . . . . 169 GLY HN . 52660 2 24 . 1 . 1 28 28 GLY N N 15 111.877 . . 1 . . . . . 169 GLY N . 52660 2 25 . 1 . 1 30 30 SER H H 1 8.375 . . 1 . . . . . 171 SER HN . 52660 2 26 . 1 . 1 30 30 SER N N 15 114.224 . . 1 . . . . . 171 SER N . 52660 2 27 . 1 . 1 31 31 ALA H H 1 7.706 . . 1 . . . . . 172 ALA HN . 52660 2 28 . 1 . 1 31 31 ALA N N 15 123.562 . . 1 . . . . . 172 ALA N . 52660 2 29 . 1 . 1 32 32 GLY H H 1 8.564 . . 1 . . . . . 173 GLY HN . 52660 2 30 . 1 . 1 32 32 GLY N N 15 109.577 . . 1 . . . . . 173 GLY N . 52660 2 31 . 1 . 1 33 33 LYS H H 1 8.107 . . 1 . . . . . 174 LYS HN . 52660 2 32 . 1 . 1 33 33 LYS N N 15 120.943 . . 1 . . . . . 174 LYS N . 52660 2 33 . 1 . 1 34 34 SER H H 1 8.482 . . 1 . . . . . 175 SER HN . 52660 2 34 . 1 . 1 34 34 SER N N 15 116.632 . . 1 . . . . . 175 SER N . 52660 2 35 . 1 . 1 35 35 ASP H H 1 8.785 . . 1 . . . . . 176 ASP HN . 52660 2 36 . 1 . 1 35 35 ASP N N 15 122.895 . . 1 . . . . . 176 ASP N . 52660 2 37 . 1 . 1 36 36 VAL H H 1 8.096 . . 1 . . . . . 177 VAL HN . 52660 2 38 . 1 . 1 36 36 VAL N N 15 121.586 . . 1 . . . . . 177 VAL N . 52660 2 39 . 1 . 1 37 37 TYR H H 1 8.546 . . 1 . . . . . 178 TYR HN . 52660 2 40 . 1 . 1 37 37 TYR N N 15 122.416 . . 1 . . . . . 178 TYR N . 52660 2 41 . 1 . 1 39 39 PHE H H 1 9.546 . . 1 . . . . . 180 PHE HN . 52660 2 42 . 1 . 1 39 39 PHE N N 15 118.891 . . 1 . . . . . 180 PHE N . 52660 2 43 . 1 . 1 40 40 SER H H 1 8.884 . . 1 . . . . . 181 SER HN . 52660 2 44 . 1 . 1 40 40 SER N N 15 118.798 . . 1 . . . . . 181 SER N . 52660 2 45 . 1 . 1 44 44 LYS H H 1 7.460 . . 1 . . . . . 185 LYS HN . 52660 2 46 . 1 . 1 44 44 LYS N N 15 122.187 . . 1 . . . . . 185 LYS N . 52660 2 47 . 1 . 1 45 45 LYS H H 1 7.985 . . 1 . . . . . 186 LYS HN . 52660 2 48 . 1 . 1 45 45 LYS N N 15 124.480 . . 1 . . . . . 186 LYS N . 52660 2 49 . 1 . 1 46 46 PHE H H 1 9.567 . . 1 . . . . . 187 PHE HN . 52660 2 50 . 1 . 1 46 46 PHE N N 15 124.198 . . 1 . . . . . 187 PHE N . 52660 2 51 . 1 . 1 47 47 ARG H H 1 9.206 . . 1 . . . . . 188 ARG HN . 52660 2 52 . 1 . 1 47 47 ARG N N 15 118.350 . . 1 . . . . . 188 ARG N . 52660 2 53 . 1 . 1 48 48 SER H H 1 7.796 . . 1 . . . . . 189 SER HN . 52660 2 54 . 1 . 1 48 48 SER N N 15 114.267 . . 1 . . . . . 189 SER N . 52660 2 55 . 1 . 1 49 49 LYS H H 1 8.920 . . 1 . . . . . 190 LYS HN . 52660 2 56 . 1 . 1 49 49 LYS N N 15 123.231 . . 1 . . . . . 190 LYS N . 52660 2 57 . 1 . 1 51 51 GLN H H 1 7.142 . . 1 . . . . . 192 GLN HN . 52660 2 58 . 1 . 1 51 51 GLN N N 15 115.691 . . 1 . . . . . 192 GLN N . 52660 2 59 . 1 . 1 52 52 LEU H H 1 7.843 . . 1 . . . . . 193 LEU HN . 52660 2 60 . 1 . 1 52 52 LEU N N 15 122.343 . . 1 . . . . . 193 LEU N . 52660 2 61 . 1 . 1 53 53 ALA H H 1 8.886 . . 1 . . . . . 194 ALA HN . 52660 2 62 . 1 . 1 53 53 ALA N N 15 124.863 . . 1 . . . . . 194 ALA N . 52660 2 63 . 1 . 1 54 54 ARG H H 1 7.989 . . 1 . . . . . 195 ARG HN . 52660 2 64 . 1 . 1 54 54 ARG N N 15 118.316 . . 1 . . . . . 195 ARG N . 52660 2 65 . 1 . 1 55 55 TYR H H 1 7.560 . . 1 . . . . . 196 TYR HN . 52660 2 66 . 1 . 1 55 55 TYR N N 15 119.730 . . 1 . . . . . 196 TYR N . 52660 2 67 . 1 . 1 56 56 LEU H H 1 8.738 . . 1 . . . . . 197 LEU HN . 52660 2 68 . 1 . 1 56 56 LEU N N 15 127.465 . . 1 . . . . . 197 LEU N . 52660 2 69 . 1 . 1 57 57 GLY H H 1 7.887 . . 1 . . . . . 198 GLY HN . 52660 2 70 . 1 . 1 57 57 GLY N N 15 108.321 . . 1 . . . . . 198 GLY N . 52660 2 71 . 1 . 1 58 58 ASN H H 1 8.591 . . 1 . . . . . 199 ASN HN . 52660 2 72 . 1 . 1 58 58 ASN N N 15 118.700 . . 1 . . . . . 199 ASN N . 52660 2 73 . 1 . 1 59 59 THR H H 1 8.068 . . 1 . . . . . 200 THR HN . 52660 2 74 . 1 . 1 59 59 THR N N 15 110.851 . . 1 . . . . . 200 THR N . 52660 2 75 . 1 . 1 60 60 VAL H H 1 7.057 . . 1 . . . . . 201 VAL HN . 52660 2 76 . 1 . 1 60 60 VAL N N 15 118.573 . . 1 . . . . . 201 VAL N . 52660 2 77 . 1 . 1 61 61 ASP H H 1 8.438 . . 1 . . . . . 202 ASP HN . 52660 2 78 . 1 . 1 61 61 ASP N N 15 124.159 . . 1 . . . . . 202 ASP N . 52660 2 79 . 1 . 1 62 62 LEU H H 1 9.037 . . 1 . . . . . 203 LEU HN . 52660 2 80 . 1 . 1 62 62 LEU N N 15 126.868 . . 1 . . . . . 203 LEU N . 52660 2 81 . 1 . 1 68 68 ARG H H 1 8.222 . . 1 . . . . . 209 ARG HN . 52660 2 82 . 1 . 1 68 68 ARG N N 15 120.609 . . 1 . . . . . 209 ARG N . 52660 2 83 . 1 . 1 73 73 MET H H 1 8.482 . . 1 . . . . . 214 MET HN . 52660 2 84 . 1 . 1 73 73 MET N N 15 121.686 . . 1 . . . . . 214 MET N . 52660 2 85 . 1 . 1 75 75 SER H H 1 8.419 . . 1 . . . . . 216 SER HN . 52660 2 86 . 1 . 1 75 75 SER N N 15 116.499 . . 1 . . . . . 216 SER N . 52660 2 87 . 1 . 1 76 76 LYS H H 1 8.376 . . 1 . . . . . 217 LYS HN . 52660 2 88 . 1 . 1 76 76 LYS N N 15 122.998 . . 1 . . . . . 217 LYS N . 52660 2 89 . 1 . 1 77 77 LEU H H 1 8.200 . . 1 . . . . . 218 LEU HN . 52660 2 90 . 1 . 1 77 77 LEU N N 15 122.995 . . 1 . . . . . 218 LEU N . 52660 2 91 . 1 . 1 78 78 GLN H H 1 8.296 . . 1 . . . . . 219 GLN HN . 52660 2 92 . 1 . 1 78 78 GLN N N 15 122.107 . . 1 . . . . . 219 GLN N . 52660 2 93 . 1 . 1 79 79 LYS H H 1 8.012 . . 1 . . . . . 220 LYS HN . 52660 2 94 . 1 . 1 79 79 LYS N N 15 128.535 . . 1 . . . . . 220 LYS N . 52660 2 stop_ save_