data_18912 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18912 _Entry.Title ; The membran-proximal domain of ADAM17 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-12-20 _Entry.Accession_date 2012-12-20 _Entry.Last_release_date 2013-04-08 _Entry.Original_release_date 2013-04-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Memnbran proximal domain of ADAM17' _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.Entry_ID 1 Stefan Dusterhoft . . . 18912 2 Sascha Jung . . . 18912 3 Chien-Wen Hung . . . 18912 4 Andreas Thoely . . . 18912 5 Frank Sonnichsen . D. . 18912 6 Joachim Grotzinger . . . 18912 7 Inken Lorenzen . . . 18912 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18912 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ADAM17 . 18912 'Membran-proximal domain' . 18912 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18912 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 18912 '15N chemical shifts' 63 18912 '1H chemical shifts' 338 18912 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 . . 2013-04-08 2012-12-20 original author . 18912 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M2F 'BMRB Entry Tracking System' 18912 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18912 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23521534 _Citation.Full_citation . _Citation.Title 'The membrane-proximal domain of ADAM17 represents the putative molecular switch of its shedding activity operated by protein-disulfide isomerase' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Stefan Dusterhoft . . . 18912 1 2 Sascha Jung . . . 18912 1 3 Chien-Wen Hung . . . 18912 1 4 Andreas Thoely . . . 18912 1 5 Frank Sonnichsen . D. . 18912 1 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18912 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'The membrane-proximal domain of ADAM17 represents the putative molecular switch of its shedding activity operated by protein-disulfide isomerase' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Stefan Dusterhoft . . . 18912 2 2 Sascha Jung . . . 18912 2 3 Chien-Wen Hung . . . 18912 2 4 Andreas Thoely . . . 18912 2 5 Frank Sonnichsen . D. . 18912 2 6 Joachim Grotzinger . . . 18912 2 7 Inken Lorenzen . . . 18912 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18912 _Assembly.ID 1 _Assembly.Name ADAM17 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ADAM17 1 $ADAM17 A . yes native no no . . . 18912 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 ADAM17 1 CYS 2 2 SG . 1 ADAM17 1 CYS 24 24 SG . ADAM17 2 CYS SG . ADAM17 24 CYS SG 18912 1 2 disulfide single . 1 ADAM17 1 CYS 11 11 SG . 1 ADAM17 1 CYS 31 31 SG . ADAM17 11 CYS SG . ADAM17 31 CYS SG 18912 1 3 disulfide single . 1 ADAM17 1 CYS 13 13 SG . 1 ADAM17 1 CYS 23 23 SG . ADAM17 13 CYS SG . ADAM17 23 CYS SG 18912 1 4 disulfide single . 1 ADAM17 1 CYS 20 20 SG . 1 ADAM17 1 CYS 55 55 SG . ADAM17 20 CYS SG . ADAM17 55 CYS SG 18912 1 5 disulfide single . 1 ADAM17 1 CYS 50 50 SG . 1 ADAM17 1 CYS 61 61 SG . ADAM17 50 CYS SG . ADAM17 61 CYS SG 18912 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ADAM17 _Entity.Sf_category entity _Entity.Sf_framecode ADAM17 _Entity.Entry_ID 18912 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FCEREQQLESCACNETDNSC KVCCRDLSGRCVPYVDAEQK NLFLRKGKPCTVGFCDMNGK CE ; _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 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7013.041 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 no PDB 2M2F . "The Membran-proximal Domain Of Adam17" . . . . . 100.00 88 100.00 100.00 1.58e-36 . . . . 18912 1 2 no GB AAB51514 . "TNF-alpha converting enzyme [Homo sapiens]" . . . . . 100.00 824 100.00 100.00 7.69e-34 . . . . 18912 1 3 no GB AAB51586 . "TNF-alpha converting enzyme [Homo sapiens]" . . . . . 100.00 824 100.00 100.00 7.69e-34 . . . . 18912 1 4 no GB AAB53014 . "TNF-alpha converting enzyme precursor [Homo sapiens]" . . . . . 100.00 694 100.00 100.00 7.99e-34 . . . . 18912 1 5 no GB AAC39721 . "snake venom-like protease [Homo sapiens]" . . . . . 100.00 824 100.00 100.00 7.54e-34 . . . . 18912 1 6 no GB AAI36784 . "ADAM metallopeptidase domain 17 [Homo sapiens]" . . . . . 100.00 824 100.00 100.00 7.69e-34 . . . . 18912 1 7 no REF NP_001295481 . "ADAM metallopeptidase domain 17 precursor [Equus caballus]" . . . . . 100.00 827 98.39 98.39 7.68e-33 . . . . 18912 1 8 no REF NP_003174 . "disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens]" . . . . . 100.00 824 100.00 100.00 7.69e-34 . . . . 18912 1 9 no REF XP_002758088 . "PREDICTED: disintegrin and metalloproteinase domain-containing protein 17 isoform X1 [Callithrix jacchus]" . . . . . 100.00 824 98.39 100.00 1.59e-33 . . . . 18912 1 10 no REF XP_002799185 . "PREDICTED: disintegrin and metalloproteinase domain-containing protein 17-like [Macaca mulatta]" . . . . . 100.00 711 100.00 100.00 1.12e-33 . . . . 18912 1 11 no REF XP_002812349 . "PREDICTED: LOW QUALITY PROTEIN: disintegrin and metalloproteinase domain-containing protein 17 [Pongo abelii]" . . . . . 100.00 824 100.00 100.00 7.47e-34 . . . . 18912 1 12 no SP P78536 . "RecName: Full=Disintegrin and metalloproteinase domain-containing protein 17; Short=ADAM 17; AltName: Full=Snake venom-like pro" . . . . . 100.00 824 100.00 100.00 7.69e-34 . . . . 18912 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 1 PHE . 18912 1 2 2 CYS . 18912 1 3 3 GLU . 18912 1 4 4 ARG . 18912 1 5 5 GLU . 18912 1 6 6 GLN . 18912 1 7 7 GLN . 18912 1 8 8 LEU . 18912 1 9 9 GLU . 18912 1 10 10 SER . 18912 1 11 11 CYS . 18912 1 12 12 ALA . 18912 1 13 13 CYS . 18912 1 14 14 ASN . 18912 1 15 15 GLU . 18912 1 16 16 THR . 18912 1 17 17 ASP . 18912 1 18 18 ASN . 18912 1 19 19 SER . 18912 1 20 20 CYS . 18912 1 21 21 LYS . 18912 1 22 22 VAL . 18912 1 23 23 CYS . 18912 1 24 24 CYS . 18912 1 25 25 ARG . 18912 1 26 26 ASP . 18912 1 27 27 LEU . 18912 1 28 28 SER . 18912 1 29 29 GLY . 18912 1 30 30 ARG . 18912 1 31 31 CYS . 18912 1 32 32 VAL . 18912 1 33 33 PRO . 18912 1 34 34 TYR . 18912 1 35 35 VAL . 18912 1 36 36 ASP . 18912 1 37 37 ALA . 18912 1 38 38 GLU . 18912 1 39 39 GLN . 18912 1 40 40 LYS . 18912 1 41 41 ASN . 18912 1 42 42 LEU . 18912 1 43 43 PHE . 18912 1 44 44 LEU . 18912 1 45 45 ARG . 18912 1 46 46 LYS . 18912 1 47 47 GLY . 18912 1 48 48 LYS . 18912 1 49 49 PRO . 18912 1 50 50 CYS . 18912 1 51 51 THR . 18912 1 52 52 VAL . 18912 1 53 53 GLY . 18912 1 54 54 PHE . 18912 1 55 55 CYS . 18912 1 56 56 ASP . 18912 1 57 57 MET . 18912 1 58 58 ASN . 18912 1 59 59 GLY . 18912 1 60 60 LYS . 18912 1 61 61 CYS . 18912 1 62 62 GLU . 18912 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 . PHE 1 1 18912 1 . CYS 2 2 18912 1 . GLU 3 3 18912 1 . ARG 4 4 18912 1 . GLU 5 5 18912 1 . GLN 6 6 18912 1 . GLN 7 7 18912 1 . LEU 8 8 18912 1 . GLU 9 9 18912 1 . SER 10 10 18912 1 . CYS 11 11 18912 1 . ALA 12 12 18912 1 . CYS 13 13 18912 1 . ASN 14 14 18912 1 . GLU 15 15 18912 1 . THR 16 16 18912 1 . ASP 17 17 18912 1 . ASN 18 18 18912 1 . SER 19 19 18912 1 . CYS 20 20 18912 1 . LYS 21 21 18912 1 . VAL 22 22 18912 1 . CYS 23 23 18912 1 . CYS 24 24 18912 1 . ARG 25 25 18912 1 . ASP 26 26 18912 1 . LEU 27 27 18912 1 . SER 28 28 18912 1 . GLY 29 29 18912 1 . ARG 30 30 18912 1 . CYS 31 31 18912 1 . VAL 32 32 18912 1 . PRO 33 33 18912 1 . TYR 34 34 18912 1 . VAL 35 35 18912 1 . ASP 36 36 18912 1 . ALA 37 37 18912 1 . GLU 38 38 18912 1 . GLN 39 39 18912 1 . LYS 40 40 18912 1 . ASN 41 41 18912 1 . LEU 42 42 18912 1 . PHE 43 43 18912 1 . LEU 44 44 18912 1 . ARG 45 45 18912 1 . LYS 46 46 18912 1 . GLY 47 47 18912 1 . LYS 48 48 18912 1 . PRO 49 49 18912 1 . CYS 50 50 18912 1 . THR 51 51 18912 1 . VAL 52 52 18912 1 . GLY 53 53 18912 1 . PHE 54 54 18912 1 . CYS 55 55 18912 1 . ASP 56 56 18912 1 . MET 57 57 18912 1 . ASN 58 58 18912 1 . GLY 59 59 18912 1 . LYS 60 60 18912 1 . CYS 61 61 18912 1 . GLU 62 62 18912 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18912 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ADAM17 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18912 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 18912 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ADAM17 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28 . . . . . . 18912 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18912 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 ADAM17 '[U-100% 13C; U-100% 15N]' . . 1 $ADAM17 . . 1.0 . . mM . . . . 18912 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18912 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18912 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18912 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 18912 1 pH 7.4 . pH 18912 1 pressure 1 . atm 18912 1 temperature 300 . K 18912 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18912 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18912 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18912 1 'Johnson, One Moon Scientific' . . 18912 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18912 1 processing 18912 1 processing 18912 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18912 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance 600' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18912 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Bruker Avance 600' . 600 . . . 18912 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18912 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 9 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 11 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 13 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18912 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18912 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.75 internal indirect 1 . . . . . . . . . 18912 1 H 1 water protons . . . . ppm 4.75 internal direct 1 . . . . . . . . . 18912 1 N 15 water protons . . . . ppm 4.75 internal indirect 1 . . . . . . . . . 18912 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18912 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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' . . . 18912 1 2 '3D HNCA' . . . 18912 1 3 '3D HNCO' . . . 18912 1 4 '3D HN(CO)CA' . . . 18912 1 5 '3D H(CCO)NH' . . . 18912 1 6 '3D HN(CA)CO' . . . 18912 1 8 '3D CBCA(CO)NH' . . . 18912 1 9 '3D HNCACB' . . . 18912 1 10 '3D 1H-15N NOESY' . . . 18912 1 11 '3D 1H-15N TOCSY' . . . 18912 1 12 '3D 1H-13C NOESY' . . . 18912 1 13 '3D 1H-13C NOESY aliphatic' . . . 18912 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PHE HA H 1 3.8817 0.03 . 1 . . . A 1 PHE HA . 18912 1 2 . 1 1 1 1 PHE HB2 H 1 2.8310 0.03 . 2 . . . A 1 PHE HB2 . 18912 1 3 . 1 1 1 1 PHE HB3 H 1 3.1244 0.03 . 2 . . . A 1 PHE HB3 . 18912 1 4 . 1 1 1 1 PHE HD1 H 1 6.8630 0.03 . 3 . . . A 1 PHE HD1 . 18912 1 5 . 1 1 1 1 PHE HD2 H 1 6.8630 0.03 . 3 . . . A 1 PHE HD2 . 18912 1 6 . 1 1 1 1 PHE H H 1 7.6869 0.03 . 1 . . . A 1 PHE H1 . 18912 1 7 . 1 1 1 1 PHE N N 15 121.4217 0.50 . 1 . . . A 1 PHE N . 18912 1 8 . 1 1 2 2 CYS H H 1 8.4847 0.03 . 1 . . . A 2 CYS H . 18912 1 9 . 1 1 2 2 CYS HA H 1 3.5709 0.03 . 1 . . . A 2 CYS HA . 18912 1 10 . 1 1 2 2 CYS HB2 H 1 2.8814 0.03 . 2 . . . A 2 CYS HB2 . 18912 1 11 . 1 1 2 2 CYS HB3 H 1 2.4587 0.03 . 2 . . . A 2 CYS HB3 . 18912 1 12 . 1 1 2 2 CYS N N 15 116.7660 0.50 . 1 . . . A 2 CYS N . 18912 1 13 . 1 1 3 3 GLU H H 1 9.3451 0.03 . 1 . . . A 3 GLU H . 18912 1 14 . 1 1 3 3 GLU HA H 1 3.9631 0.03 . 1 . . . A 3 GLU HA . 18912 1 15 . 1 1 3 3 GLU HB2 H 1 2.0791 0.03 . 2 . . . A 3 GLU HB2 . 18912 1 16 . 1 1 3 3 GLU HB3 H 1 1.8000 0.03 . 2 . . . A 3 GLU HB3 . 18912 1 17 . 1 1 3 3 GLU HG2 H 1 2.4392 0.03 . 2 . . . A 3 GLU HG2 . 18912 1 18 . 1 1 3 3 GLU HG3 H 1 2.4392 0.03 . 2 . . . A 3 GLU HG3 . 18912 1 19 . 1 1 3 3 GLU N N 15 124.3483 0.50 . 1 . . . A 3 GLU N . 18912 1 20 . 1 1 4 4 ARG H H 1 8.3904 0.03 . 1 . . . A 4 ARG H . 18912 1 21 . 1 1 4 4 ARG HA H 1 3.9593 0.03 . 1 . . . A 4 ARG HA . 18912 1 22 . 1 1 4 4 ARG HB2 H 1 1.7152 0.03 . 2 . . . A 4 ARG HB2 . 18912 1 23 . 1 1 4 4 ARG HB3 H 1 1.8328 0.03 . 2 . . . A 4 ARG HB3 . 18912 1 24 . 1 1 4 4 ARG HG2 H 1 1.4216 0.03 . 2 . . . A 4 ARG HG2 . 18912 1 25 . 1 1 4 4 ARG HG3 H 1 1.4216 0.03 . 2 . . . A 4 ARG HG3 . 18912 1 26 . 1 1 4 4 ARG N N 15 119.1668 0.50 . 1 . . . A 4 ARG N . 18912 1 27 . 1 1 5 5 GLU H H 1 8.3091 0.03 . 1 . . . A 5 GLU H . 18912 1 28 . 1 1 5 5 GLU HA H 1 4.2309 0.03 . 1 . . . A 5 GLU HA . 18912 1 29 . 1 1 5 5 GLU HB2 H 1 1.7137 0.03 . 2 . . . A 5 GLU HB2 . 18912 1 30 . 1 1 5 5 GLU HG2 H 1 1.8320 0.03 . 2 . . . A 5 GLU HG2 . 18912 1 31 . 1 1 5 5 GLU HG3 H 1 1.8320 0.03 . 2 . . . A 5 GLU HG3 . 18912 1 32 . 1 1 5 5 GLU N N 15 114.0219 0.50 . 1 . . . A 5 GLU N . 18912 1 33 . 1 1 6 6 GLN H H 1 7.2099 0.03 . 1 . . . A 6 GLN H . 18912 1 34 . 1 1 6 6 GLN HA H 1 4.5446 0.03 . 1 . . . A 6 GLN HA . 18912 1 35 . 1 1 6 6 GLN HB2 H 1 2.0059 0.03 . 2 . . . A 6 GLN HB2 . 18912 1 36 . 1 1 6 6 GLN HB3 H 1 2.2926 0.03 . 2 . . . A 6 GLN HB3 . 18912 1 37 . 1 1 6 6 GLN HG2 H 1 1.9021 0.03 . 2 . . . A 6 GLN HG2 . 18912 1 38 . 1 1 6 6 GLN HG3 H 1 2.2926 0.03 . 2 . . . A 6 GLN HG3 . 18912 1 39 . 1 1 6 6 GLN HE21 H 1 6.9890 0.03 . 2 . . . A 6 GLN HE21 . 18912 1 40 . 1 1 6 6 GLN HE22 H 1 6.7449 0.03 . 2 . . . A 6 GLN HE22 . 18912 1 41 . 1 1 6 6 GLN N N 15 113.4890 0.50 . 1 . . . A 6 GLN N . 18912 1 42 . 1 1 6 6 GLN NE2 N 15 113.0092 0.50 . 1 . . . A 6 GLN NE2 . 18912 1 43 . 1 1 7 7 GLN H H 1 7.4539 0.03 . 1 . . . A 7 GLN H . 18912 1 44 . 1 1 7 7 GLN HA H 1 4.0904 0.03 . 1 . . . A 7 GLN HA . 18912 1 45 . 1 1 7 7 GLN HB2 H 1 2.2708 0.03 . 2 . . . A 7 GLN HB2 . 18912 1 46 . 1 1 7 7 GLN HB3 H 1 2.2708 0.03 . 2 . . . A 7 GLN HB3 . 18912 1 47 . 1 1 7 7 GLN HG2 H 1 2.2708 0.03 . 2 . . . A 7 GLN HG2 . 18912 1 48 . 1 1 7 7 GLN HG3 H 1 2.2708 0.03 . 2 . . . A 7 GLN HG3 . 18912 1 49 . 1 1 7 7 GLN HE21 H 1 7.2442 0.03 . 2 . . . A 7 GLN HE21 . 18912 1 50 . 1 1 7 7 GLN HE22 H 1 6.5160 0.03 . 2 . . . A 7 GLN HE22 . 18912 1 51 . 1 1 7 7 GLN N N 15 114.9527 0.50 . 1 . . . A 7 GLN N . 18912 1 52 . 1 1 7 7 GLN NE2 N 15 112.0718 0.50 . 1 . . . A 7 GLN NE2 . 18912 1 53 . 1 1 8 8 LEU H H 1 7.4140 0.03 . 1 . . . A 8 LEU H . 18912 1 54 . 1 1 8 8 LEU HA H 1 4.7135 0.03 . 1 . . . A 8 LEU HA . 18912 1 55 . 1 1 8 8 LEU HB2 H 1 1.7742 0.03 . 2 . . . A 8 LEU HB2 . 18912 1 56 . 1 1 8 8 LEU HB3 H 1 1.1167 0.03 . 2 . . . A 8 LEU HB3 . 18912 1 57 . 1 1 8 8 LEU HG H 1 1.6174 0.03 . 1 . . . A 8 LEU HG . 18912 1 58 . 1 1 8 8 LEU HD11 H 1 0.7988 0.03 . 2 . . . A 8 LEU HD11 . 18912 1 59 . 1 1 8 8 LEU HD12 H 1 0.7988 0.03 . 2 . . . A 8 LEU HD12 . 18912 1 60 . 1 1 8 8 LEU HD13 H 1 0.7988 0.03 . 2 . . . A 8 LEU HD13 . 18912 1 61 . 1 1 8 8 LEU HD21 H 1 0.9726 0.03 . 2 . . . A 8 LEU HD21 . 18912 1 62 . 1 1 8 8 LEU HD22 H 1 0.9726 0.03 . 2 . . . A 8 LEU HD22 . 18912 1 63 . 1 1 8 8 LEU HD23 H 1 0.9726 0.03 . 2 . . . A 8 LEU HD23 . 18912 1 64 . 1 1 8 8 LEU N N 15 118.6954 0.50 . 1 . . . A 8 LEU N . 18912 1 65 . 1 1 9 9 GLU H H 1 8.2496 0.03 . 1 . . . A 9 GLU H . 18912 1 66 . 1 1 9 9 GLU HA H 1 4.3080 0.03 . 1 . . . A 9 GLU HA . 18912 1 67 . 1 1 9 9 GLU HB2 H 1 1.9896 0.03 . 2 . . . A 9 GLU HB2 . 18912 1 68 . 1 1 9 9 GLU HB3 H 1 1.8695 0.03 . 2 . . . A 9 GLU HB3 . 18912 1 69 . 1 1 9 9 GLU HG2 H 1 2.3945 0.03 . 2 . . . A 9 GLU HG2 . 18912 1 70 . 1 1 9 9 GLU HG3 H 1 2.3945 0.03 . 2 . . . A 9 GLU HG3 . 18912 1 71 . 1 1 9 9 GLU CA C 13 55.6275 0.90 . 1 . . . A 9 GLU CA . 18912 1 72 . 1 1 9 9 GLU CB C 13 31.7784 0.90 . 1 . . . A 9 GLU CB . 18912 1 73 . 1 1 9 9 GLU CG C 13 36.5684 0.90 . 1 . . . A 9 GLU CG . 18912 1 74 . 1 1 10 10 SER H H 1 8.8855 0.03 . 1 . . . A 10 SER H . 18912 1 75 . 1 1 10 10 SER HA H 1 5.0628 0.03 . 1 . . . A 10 SER HA . 18912 1 76 . 1 1 10 10 SER HB2 H 1 4.0464 0.03 . 2 . . . A 10 SER HB2 . 18912 1 77 . 1 1 10 10 SER HB3 H 1 4.0464 0.03 . 2 . . . A 10 SER HB3 . 18912 1 78 . 1 1 10 10 SER N N 15 120.9433 0.50 . 1 . . . A 10 SER N . 18912 1 79 . 1 1 11 11 CYS H H 1 8.0937 0.03 . 1 . . . A 11 CYS H . 18912 1 80 . 1 1 11 11 CYS HA H 1 4.8434 0.03 . 1 . . . A 11 CYS HA . 18912 1 81 . 1 1 11 11 CYS HB2 H 1 3.0880 0.03 . 2 . . . A 11 CYS HB2 . 18912 1 82 . 1 1 11 11 CYS HB3 H 1 3.4304 0.03 . 2 . . . A 11 CYS HB3 . 18912 1 83 . 1 1 11 11 CYS N N 15 118.2949 0.50 . 1 . . . A 11 CYS N . 18912 1 84 . 1 1 12 12 ALA H H 1 8.4190 0.03 . 1 . . . A 12 ALA H . 18912 1 85 . 1 1 12 12 ALA HA H 1 4.7942 0.03 . 1 . . . A 12 ALA HA . 18912 1 86 . 1 1 12 12 ALA HB1 H 1 1.2983 0.03 . 1 . . . A 12 ALA HB1 . 18912 1 87 . 1 1 12 12 ALA HB2 H 1 1.2983 0.03 . 1 . . . A 12 ALA HB2 . 18912 1 88 . 1 1 12 12 ALA HB3 H 1 1.2983 0.03 . 1 . . . A 12 ALA HB3 . 18912 1 89 . 1 1 12 12 ALA N N 15 123.0868 0.50 . 1 . . . A 12 ALA N . 18912 1 90 . 1 1 13 13 CYS H H 1 9.1743 0.03 . 1 . . . A 13 CYS H . 18912 1 91 . 1 1 13 13 CYS HA H 1 4.2033 0.03 . 1 . . . A 13 CYS HA . 18912 1 92 . 1 1 13 13 CYS HB2 H 1 2.9760 0.03 . 2 . . . A 13 CYS HB2 . 18912 1 93 . 1 1 13 13 CYS HB3 H 1 3.1413 0.03 . 2 . . . A 13 CYS HB3 . 18912 1 94 . 1 1 13 13 CYS N N 15 123.5106 0.50 . 1 . . . A 13 CYS N . 18912 1 95 . 1 1 14 14 ASN H H 1 8.2904 0.03 . 1 . . . A 14 ASN H . 18912 1 96 . 1 1 14 14 ASN HA H 1 4.5132 0.03 . 1 . . . A 14 ASN HA . 18912 1 97 . 1 1 14 14 ASN HB2 H 1 2.7210 0.03 . 2 . . . A 14 ASN HB2 . 18912 1 98 . 1 1 14 14 ASN HB3 H 1 2.7210 0.03 . 2 . . . A 14 ASN HB3 . 18912 1 99 . 1 1 14 14 ASN HD21 H 1 7.5940 0.03 . 2 . . . A 14 ASN HD21 . 18912 1 100 . 1 1 14 14 ASN HD22 H 1 6.8789 0.03 . 2 . . . A 14 ASN HD22 . 18912 1 101 . 1 1 14 14 ASN N N 15 118.2917 0.50 . 1 . . . A 14 ASN N . 18912 1 102 . 1 1 14 14 ASN ND2 N 15 112.5405 0.50 . 1 . . . A 14 ASN ND2 . 18912 1 103 . 1 1 15 15 GLU H H 1 8.1965 0.03 . 1 . . . A 15 GLU H . 18912 1 104 . 1 1 15 15 GLU HA H 1 4.4716 0.03 . 1 . . . A 15 GLU HA . 18912 1 105 . 1 1 15 15 GLU HB2 H 1 1.9905 0.03 . 2 . . . A 15 GLU HB2 . 18912 1 106 . 1 1 15 15 GLU HB3 H 1 2.1787 0.03 . 2 . . . A 15 GLU HB3 . 18912 1 107 . 1 1 15 15 GLU HG2 H 1 2.2939 0.03 . 2 . . . A 15 GLU HG2 . 18912 1 108 . 1 1 15 15 GLU HG3 H 1 2.4691 0.03 . 2 . . . A 15 GLU HG3 . 18912 1 109 . 1 1 15 15 GLU N N 15 119.0649 0.50 . 1 . . . A 15 GLU N . 18912 1 110 . 1 1 16 16 THR HA H 1 3.8229 0.03 . 1 . . . A 16 THR HA . 18912 1 111 . 1 1 16 16 THR HB H 1 4.0994 0.03 . 1 . . . A 16 THR HB . 18912 1 112 . 1 1 16 16 THR HG21 H 1 1.1696 0.03 . 1 . . . A 16 THR HG21 . 18912 1 113 . 1 1 16 16 THR HG22 H 1 1.1696 0.03 . 1 . . . A 16 THR HG22 . 18912 1 114 . 1 1 16 16 THR HG23 H 1 1.1696 0.03 . 1 . . . A 16 THR HG23 . 18912 1 115 . 1 1 16 16 THR CA C 13 67.2004 0.90 . 1 . . . A 16 THR CA . 18912 1 116 . 1 1 16 16 THR CB C 13 68.3816 0.90 . 1 . . . A 16 THR CB . 18912 1 117 . 1 1 16 16 THR CG2 C 13 22.9342 0.90 . 1 . . . A 16 THR CG2 . 18912 1 118 . 1 1 17 17 ASP HA H 1 4.4823 0.03 . 1 . . . A 17 ASP HA . 18912 1 119 . 1 1 17 17 ASP HB2 H 1 2.7333 0.03 . 2 . . . A 17 ASP HB2 . 18912 1 120 . 1 1 17 17 ASP HB3 H 1 2.4973 0.03 . 2 . . . A 17 ASP HB3 . 18912 1 121 . 1 1 17 17 ASP CA C 13 56.4826 0.90 . 1 . . . A 17 ASP CA . 18912 1 122 . 1 1 17 17 ASP CB C 13 40.0038 0.90 . 1 . . . A 17 ASP CB . 18912 1 123 . 1 1 18 18 ASN H H 1 7.6058 0.03 . 1 . . . A 18 ASN H . 18912 1 124 . 1 1 18 18 ASN HA H 1 4.9743 0.03 . 1 . . . A 18 ASN HA . 18912 1 125 . 1 1 18 18 ASN HB2 H 1 2.7071 0.03 . 2 . . . A 18 ASN HB2 . 18912 1 126 . 1 1 18 18 ASN HB3 H 1 3.2804 0.03 . 2 . . . A 18 ASN HB3 . 18912 1 127 . 1 1 18 18 ASN HD21 H 1 7.7536 0.03 . 2 . . . A 18 ASN HD21 . 18912 1 128 . 1 1 18 18 ASN HD22 H 1 7.1323 0.03 . 2 . . . A 18 ASN HD22 . 18912 1 129 . 1 1 18 18 ASN N N 15 114.9248 0.50 . 1 . . . A 18 ASN N . 18912 1 130 . 1 1 18 18 ASN ND2 N 15 113.0092 0.50 . 1 . . . A 18 ASN ND2 . 18912 1 131 . 1 1 19 19 SER H H 1 7.7024 0.03 . 1 . . . A 19 SER H . 18912 1 132 . 1 1 19 19 SER HA H 1 4.2091 0.03 . 1 . . . A 19 SER HA . 18912 1 133 . 1 1 19 19 SER HB2 H 1 3.9848 0.03 . 2 . . . A 19 SER HB2 . 18912 1 134 . 1 1 19 19 SER HB3 H 1 4.1501 0.03 . 2 . . . A 19 SER HB3 . 18912 1 135 . 1 1 19 19 SER N N 15 115.8663 0.50 . 1 . . . A 19 SER N . 18912 1 136 . 1 1 20 20 CYS H H 1 8.8107 0.03 . 1 . . . A 20 CYS H . 18912 1 137 . 1 1 20 20 CYS HA H 1 4.9781 0.03 . 1 . . . A 20 CYS HA . 18912 1 138 . 1 1 20 20 CYS HB2 H 1 2.4939 0.03 . 2 . . . A 20 CYS HB2 . 18912 1 139 . 1 1 20 20 CYS HB3 H 1 3.6803 0.03 . 2 . . . A 20 CYS HB3 . 18912 1 140 . 1 1 20 20 CYS N N 15 118.2658 0.50 . 1 . . . A 20 CYS N . 18912 1 141 . 1 1 21 21 LYS H H 1 7.7146 0.03 . 1 . . . A 21 LYS H . 18912 1 142 . 1 1 21 21 LYS HA H 1 5.1118 0.03 . 1 . . . A 21 LYS HA . 18912 1 143 . 1 1 21 21 LYS HB2 H 1 1.9388 0.03 . 2 . . . A 21 LYS HB2 . 18912 1 144 . 1 1 21 21 LYS HB3 H 1 2.0580 0.03 . 2 . . . A 21 LYS HB3 . 18912 1 145 . 1 1 21 21 LYS HG2 H 1 1.2584 0.03 . 2 . . . A 21 LYS HG2 . 18912 1 146 . 1 1 21 21 LYS HG3 H 1 1.2584 0.03 . 2 . . . A 21 LYS HG3 . 18912 1 147 . 1 1 21 21 LYS HD2 H 1 1.6906 0.03 . 2 . . . A 21 LYS HD2 . 18912 1 148 . 1 1 21 21 LYS HD3 H 1 1.6906 0.03 . 2 . . . A 21 LYS HD3 . 18912 1 149 . 1 1 21 21 LYS N N 15 120.5612 0.50 . 1 . . . A 21 LYS N . 18912 1 150 . 1 1 22 22 VAL H H 1 8.4217 0.03 . 1 . . . A 22 VAL H . 18912 1 151 . 1 1 22 22 VAL HA H 1 3.7553 0.03 . 1 . . . A 22 VAL HA . 18912 1 152 . 1 1 22 22 VAL HB H 1 1.7255 0.03 . 1 . . . A 22 VAL HB . 18912 1 153 . 1 1 22 22 VAL HG11 H 1 0.7406 0.03 . 2 . . . A 22 VAL HG11 . 18912 1 154 . 1 1 22 22 VAL HG12 H 1 0.7406 0.03 . 2 . . . A 22 VAL HG12 . 18912 1 155 . 1 1 22 22 VAL HG13 H 1 0.7406 0.03 . 2 . . . A 22 VAL HG13 . 18912 1 156 . 1 1 22 22 VAL HG21 H 1 0.6280 0.03 . 2 . . . A 22 VAL HG21 . 18912 1 157 . 1 1 22 22 VAL HG22 H 1 0.6280 0.03 . 2 . . . A 22 VAL HG22 . 18912 1 158 . 1 1 22 22 VAL HG23 H 1 0.6280 0.03 . 2 . . . A 22 VAL HG23 . 18912 1 159 . 1 1 22 22 VAL N N 15 119.6400 0.50 . 1 . . . A 22 VAL N . 18912 1 160 . 1 1 23 23 CYS H H 1 9.0301 0.03 . 1 . . . A 23 CYS H . 18912 1 161 . 1 1 23 23 CYS HA H 1 5.4009 0.03 . 1 . . . A 23 CYS HA . 18912 1 162 . 1 1 23 23 CYS HB2 H 1 2.9325 0.03 . 2 . . . A 23 CYS HB2 . 18912 1 163 . 1 1 23 23 CYS HB3 H 1 3.7067 0.03 . 2 . . . A 23 CYS HB3 . 18912 1 164 . 1 1 23 23 CYS N N 15 129.5689 0.50 . 1 . . . A 23 CYS N . 18912 1 165 . 1 1 24 24 CYS H H 1 8.7460 0.03 . 1 . . . A 24 CYS H . 18912 1 166 . 1 1 24 24 CYS HA H 1 5.3903 0.03 . 1 . . . A 24 CYS HA . 18912 1 167 . 1 1 24 24 CYS HB2 H 1 2.6761 0.03 . 2 . . . A 24 CYS HB2 . 18912 1 168 . 1 1 24 24 CYS HB3 H 1 2.9742 0.03 . 2 . . . A 24 CYS HB3 . 18912 1 169 . 1 1 24 24 CYS N N 15 116.3067 0.50 . 1 . . . A 24 CYS N . 18912 1 170 . 1 1 25 25 ARG H H 1 9.2191 0.03 . 1 . . . A 25 ARG H . 18912 1 171 . 1 1 25 25 ARG HA H 1 4.9328 0.03 . 1 . . . A 25 ARG HA . 18912 1 172 . 1 1 25 25 ARG HB2 H 1 1.5668 0.03 . 2 . . . A 25 ARG HB2 . 18912 1 173 . 1 1 25 25 ARG HB3 H 1 1.7442 0.03 . 2 . . . A 25 ARG HB3 . 18912 1 174 . 1 1 25 25 ARG HG2 H 1 1.3221 0.03 . 2 . . . A 25 ARG HG2 . 18912 1 175 . 1 1 25 25 ARG HG3 H 1 1.5668 0.03 . 2 . . . A 25 ARG HG3 . 18912 1 176 . 1 1 25 25 ARG HD2 H 1 3.1298 0.03 . 2 . . . A 25 ARG HD2 . 18912 1 177 . 1 1 25 25 ARG HD3 H 1 3.1298 0.03 . 2 . . . A 25 ARG HD3 . 18912 1 178 . 1 1 25 25 ARG N N 15 125.2393 0.50 . 1 . . . A 25 ARG N . 18912 1 179 . 1 1 26 26 ASP H H 1 8.8255 0.03 . 1 . . . A 26 ASP H . 18912 1 180 . 1 1 26 26 ASP HA H 1 4.6912 0.03 . 1 . . . A 26 ASP HA . 18912 1 181 . 1 1 26 26 ASP HB2 H 1 2.6878 0.03 . 2 . . . A 26 ASP HB2 . 18912 1 182 . 1 1 26 26 ASP HB3 H 1 3.3544 0.03 . 2 . . . A 26 ASP HB3 . 18912 1 183 . 1 1 26 26 ASP N N 15 125.7074 0.50 . 1 . . . A 26 ASP N . 18912 1 184 . 1 1 27 27 LEU H H 1 8.2375 0.03 . 1 . . . A 27 LEU H . 18912 1 185 . 1 1 27 27 LEU HA H 1 4.1632 0.03 . 1 . . . A 27 LEU HA . 18912 1 186 . 1 1 27 27 LEU HB2 H 1 1.7656 0.03 . 2 . . . A 27 LEU HB2 . 18912 1 187 . 1 1 27 27 LEU HB3 H 1 1.6292 0.03 . 2 . . . A 27 LEU HB3 . 18912 1 188 . 1 1 27 27 LEU HG H 1 1.7724 0.03 . 1 . . . A 27 LEU HG . 18912 1 189 . 1 1 27 27 LEU HD11 H 1 0.9151 0.03 . 2 . . . A 27 LEU HD11 . 18912 1 190 . 1 1 27 27 LEU HD12 H 1 0.9151 0.03 . 2 . . . A 27 LEU HD12 . 18912 1 191 . 1 1 27 27 LEU HD13 H 1 0.9151 0.03 . 2 . . . A 27 LEU HD13 . 18912 1 192 . 1 1 27 27 LEU HD21 H 1 0.9151 0.03 . 2 . . . A 27 LEU HD21 . 18912 1 193 . 1 1 27 27 LEU HD22 H 1 0.9151 0.03 . 2 . . . A 27 LEU HD22 . 18912 1 194 . 1 1 27 27 LEU HD23 H 1 0.9151 0.03 . 2 . . . A 27 LEU HD23 . 18912 1 195 . 1 1 27 27 LEU N N 15 117.6823 0.50 . 1 . . . A 27 LEU N . 18912 1 196 . 1 1 28 28 SER H H 1 8.4134 0.03 . 1 . . . A 28 SER H . 18912 1 197 . 1 1 28 28 SER HA H 1 4.5498 0.03 . 1 . . . A 28 SER HA . 18912 1 198 . 1 1 28 28 SER HB2 H 1 4.0580 0.03 . 2 . . . A 28 SER HB2 . 18912 1 199 . 1 1 28 28 SER HB3 H 1 3.9526 0.03 . 2 . . . A 28 SER HB3 . 18912 1 200 . 1 1 28 28 SER N N 15 115.3278 0.50 . 1 . . . A 28 SER N . 18912 1 201 . 1 1 29 29 GLY H H 1 8.2960 0.03 . 1 . . . A 29 GLY H . 18912 1 202 . 1 1 29 29 GLY HA2 H 1 3.5864 0.03 . 2 . . . A 29 GLY HA2 . 18912 1 203 . 1 1 29 29 GLY HA3 H 1 4.3928 0.03 . 2 . . . A 29 GLY HA3 . 18912 1 204 . 1 1 29 29 GLY N N 15 110.4807 0.50 . 1 . . . A 29 GLY N . 18912 1 205 . 1 1 30 30 ARG H H 1 8.1801 0.03 . 1 . . . A 30 ARG H . 18912 1 206 . 1 1 30 30 ARG HA H 1 4.2684 0.03 . 1 . . . A 30 ARG HA . 18912 1 207 . 1 1 30 30 ARG HD2 H 1 3.1517 0.03 . 2 . . . A 30 ARG HD2 . 18912 1 208 . 1 1 30 30 ARG HD3 H 1 3.1517 0.03 . 2 . . . A 30 ARG HD3 . 18912 1 209 . 1 1 30 30 ARG N N 15 123.8951 0.50 . 1 . . . A 30 ARG N . 18912 1 210 . 1 1 31 31 CYS H H 1 9.0299 0.03 . 1 . . . A 31 CYS H . 18912 1 211 . 1 1 31 31 CYS HA H 1 4.8375 0.03 . 1 . . . A 31 CYS HA . 18912 1 212 . 1 1 31 31 CYS HB2 H 1 2.7360 0.03 . 2 . . . A 31 CYS HB2 . 18912 1 213 . 1 1 31 31 CYS HB3 H 1 3.0676 0.03 . 2 . . . A 31 CYS HB3 . 18912 1 214 . 1 1 31 31 CYS N N 15 124.7494 0.50 . 1 . . . A 31 CYS N . 18912 1 215 . 1 1 32 32 VAL H H 1 8.6341 0.03 . 1 . . . A 32 VAL H . 18912 1 216 . 1 1 32 32 VAL HA H 1 5.0560 0.03 . 1 . . . A 32 VAL HA . 18912 1 217 . 1 1 32 32 VAL HB H 1 2.1868 0.03 . 1 . . . A 32 VAL HB . 18912 1 218 . 1 1 32 32 VAL HG11 H 1 0.8678 0.03 . 2 . . . A 32 VAL HG11 . 18912 1 219 . 1 1 32 32 VAL HG12 H 1 0.8678 0.03 . 2 . . . A 32 VAL HG12 . 18912 1 220 . 1 1 32 32 VAL HG13 H 1 0.8678 0.03 . 2 . . . A 32 VAL HG13 . 18912 1 221 . 1 1 32 32 VAL HG21 H 1 0.8678 0.03 . 2 . . . A 32 VAL HG21 . 18912 1 222 . 1 1 32 32 VAL HG22 H 1 0.8678 0.03 . 2 . . . A 32 VAL HG22 . 18912 1 223 . 1 1 32 32 VAL HG23 H 1 0.8678 0.03 . 2 . . . A 32 VAL HG23 . 18912 1 224 . 1 1 32 32 VAL N N 15 125.1794 0.50 . 1 . . . A 32 VAL N . 18912 1 225 . 1 1 33 33 PRO HA H 1 5.1048 0.03 . 1 . . . A 33 PRO HA . 18912 1 226 . 1 1 33 33 PRO HD2 H 1 4.0021 0.03 . 2 . . . A 33 PRO HD2 . 18912 1 227 . 1 1 33 33 PRO HD3 H 1 3.6006 0.03 . 2 . . . A 33 PRO HD3 . 18912 1 228 . 1 1 34 34 TYR H H 1 8.8996 0.03 . 1 . . . A 34 TYR H . 18912 1 229 . 1 1 34 34 TYR HA H 1 4.4193 0.03 . 1 . . . A 34 TYR HA . 18912 1 230 . 1 1 34 34 TYR HB2 H 1 2.5964 0.03 . 2 . . . A 34 TYR HB2 . 18912 1 231 . 1 1 34 34 TYR HB3 H 1 3.1432 0.03 . 2 . . . A 34 TYR HB3 . 18912 1 232 . 1 1 34 34 TYR HD1 H 1 6.8854 0.03 . 3 . . . A 34 TYR HD1 . 18912 1 233 . 1 1 34 34 TYR HD2 H 1 6.8854 0.03 . 3 . . . A 34 TYR HD2 . 18912 1 234 . 1 1 34 34 TYR HE1 H 1 6.6658 0.03 . 3 . . . A 34 TYR HE1 . 18912 1 235 . 1 1 34 34 TYR HE2 H 1 6.6658 0.03 . 3 . . . A 34 TYR HE2 . 18912 1 236 . 1 1 34 34 TYR N N 15 125.9346 0.50 . 1 . . . A 34 TYR N . 18912 1 237 . 1 1 35 35 VAL H H 1 7.3469 0.03 . 1 . . . A 35 VAL H . 18912 1 238 . 1 1 35 35 VAL HA H 1 4.1793 0.03 . 1 . . . A 35 VAL HA . 18912 1 239 . 1 1 35 35 VAL HB H 1 1.5574 0.03 . 1 . . . A 35 VAL HB . 18912 1 240 . 1 1 35 35 VAL HG11 H 1 0.6763 0.03 . 2 . . . A 35 VAL HG11 . 18912 1 241 . 1 1 35 35 VAL HG12 H 1 0.6763 0.03 . 2 . . . A 35 VAL HG12 . 18912 1 242 . 1 1 35 35 VAL HG13 H 1 0.6763 0.03 . 2 . . . A 35 VAL HG13 . 18912 1 243 . 1 1 35 35 VAL HG21 H 1 0.6763 0.03 . 2 . . . A 35 VAL HG21 . 18912 1 244 . 1 1 35 35 VAL HG22 H 1 0.6763 0.03 . 2 . . . A 35 VAL HG22 . 18912 1 245 . 1 1 35 35 VAL HG23 H 1 0.6763 0.03 . 2 . . . A 35 VAL HG23 . 18912 1 246 . 1 1 35 35 VAL N N 15 128.1549 0.50 . 1 . . . A 35 VAL N . 18912 1 247 . 1 1 36 36 ASP H H 1 8.3667 0.03 . 1 . . . A 36 ASP H . 18912 1 248 . 1 1 36 36 ASP HA H 1 4.3547 0.03 . 1 . . . A 36 ASP HA . 18912 1 249 . 1 1 36 36 ASP HB2 H 1 2.6103 0.03 . 2 . . . A 36 ASP HB2 . 18912 1 250 . 1 1 36 36 ASP HB3 H 1 3.3898 0.03 . 2 . . . A 36 ASP HB3 . 18912 1 251 . 1 1 36 36 ASP N N 15 125.1461 0.50 . 1 . . . A 36 ASP N . 18912 1 252 . 1 1 37 37 ALA H H 1 8.2152 0.03 . 1 . . . A 37 ALA H . 18912 1 253 . 1 1 37 37 ALA HA H 1 4.1272 0.03 . 1 . . . A 37 ALA HA . 18912 1 254 . 1 1 37 37 ALA HB1 H 1 1.4760 0.03 . 1 . . . A 37 ALA HB1 . 18912 1 255 . 1 1 37 37 ALA HB2 H 1 1.4760 0.03 . 1 . . . A 37 ALA HB2 . 18912 1 256 . 1 1 37 37 ALA HB3 H 1 1.4760 0.03 . 1 . . . A 37 ALA HB3 . 18912 1 257 . 1 1 37 37 ALA N N 15 119.1659 0.50 . 1 . . . A 37 ALA N . 18912 1 258 . 1 1 38 38 GLU H H 1 8.2533 0.03 . 1 . . . A 38 GLU H . 18912 1 259 . 1 1 38 38 GLU HA H 1 4.3768 0.03 . 1 . . . A 38 GLU HA . 18912 1 260 . 1 1 38 38 GLU HB2 H 1 1.9274 0.03 . 2 . . . A 38 GLU HB2 . 18912 1 261 . 1 1 38 38 GLU HB3 H 1 2.2068 0.03 . 2 . . . A 38 GLU HB3 . 18912 1 262 . 1 1 38 38 GLU HG2 H 1 2.3668 0.03 . 2 . . . A 38 GLU HG2 . 18912 1 263 . 1 1 38 38 GLU HG3 H 1 2.3668 0.03 . 2 . . . A 38 GLU HG3 . 18912 1 264 . 1 1 38 38 GLU N N 15 117.7136 0.50 . 1 . . . A 38 GLU N . 18912 1 265 . 1 1 39 39 GLN H H 1 8.1447 0.03 . 1 . . . A 39 GLN H . 18912 1 266 . 1 1 39 39 GLN HA H 1 3.5741 0.03 . 1 . . . A 39 GLN HA . 18912 1 267 . 1 1 39 39 GLN HB2 H 1 2.3435 0.03 . 2 . . . A 39 GLN HB2 . 18912 1 268 . 1 1 39 39 GLN HB3 H 1 2.3435 0.03 . 2 . . . A 39 GLN HB3 . 18912 1 269 . 1 1 39 39 GLN HG2 H 1 2.2143 0.03 . 2 . . . A 39 GLN HG2 . 18912 1 270 . 1 1 39 39 GLN HG3 H 1 2.2143 0.03 . 2 . . . A 39 GLN HG3 . 18912 1 271 . 1 1 39 39 GLN HE21 H 1 7.3912 0.03 . 2 . . . A 39 GLN HE21 . 18912 1 272 . 1 1 39 39 GLN HE22 H 1 6.6823 0.03 . 2 . . . A 39 GLN HE22 . 18912 1 273 . 1 1 39 39 GLN N N 15 112.4329 0.50 . 1 . . . A 39 GLN N . 18912 1 274 . 1 1 39 39 GLN NE2 N 15 112.5405 0.50 . 1 . . . A 39 GLN NE2 . 18912 1 275 . 1 1 40 40 LYS H H 1 8.4358 0.03 . 1 . . . A 40 LYS H . 18912 1 276 . 1 1 40 40 LYS HA H 1 4.5019 0.03 . 1 . . . A 40 LYS HA . 18912 1 277 . 1 1 40 40 LYS HB2 H 1 1.9760 0.03 . 2 . . . A 40 LYS HB2 . 18912 1 278 . 1 1 40 40 LYS HB3 H 1 1.7398 0.03 . 2 . . . A 40 LYS HB3 . 18912 1 279 . 1 1 40 40 LYS HG2 H 1 1.3538 0.03 . 2 . . . A 40 LYS HG2 . 18912 1 280 . 1 1 40 40 LYS HG3 H 1 1.3538 0.03 . 2 . . . A 40 LYS HG3 . 18912 1 281 . 1 1 40 40 LYS HD2 H 1 1.6517 0.03 . 2 . . . A 40 LYS HD2 . 18912 1 282 . 1 1 40 40 LYS HD3 H 1 1.6517 0.03 . 2 . . . A 40 LYS HD3 . 18912 1 283 . 1 1 40 40 LYS HE3 H 1 2.9820 0.03 . 2 . . . A 40 LYS HE3 . 18912 1 284 . 1 1 40 40 LYS N N 15 120.0917 0.50 . 1 . . . A 40 LYS N . 18912 1 285 . 1 1 41 41 ASN H H 1 8.1507 0.03 . 1 . . . A 41 ASN H . 18912 1 286 . 1 1 41 41 ASN HA H 1 4.9252 0.03 . 1 . . . A 41 ASN HA . 18912 1 287 . 1 1 41 41 ASN HB2 H 1 2.0882 0.03 . 2 . . . A 41 ASN HB2 . 18912 1 288 . 1 1 41 41 ASN HB3 H 1 3.1400 0.03 . 2 . . . A 41 ASN HB3 . 18912 1 289 . 1 1 41 41 ASN HD21 H 1 7.5250 0.03 . 2 . . . A 41 ASN HD21 . 18912 1 290 . 1 1 41 41 ASN HD22 H 1 7.3621 0.03 . 2 . . . A 41 ASN HD22 . 18912 1 291 . 1 1 41 41 ASN N N 15 115.7667 0.50 . 1 . . . A 41 ASN N . 18912 1 292 . 1 1 41 41 ASN ND2 N 15 108.7906 0.50 . 1 . . . A 41 ASN ND2 . 18912 1 293 . 1 1 42 42 LEU H H 1 9.1298 0.03 . 1 . . . A 42 LEU H . 18912 1 294 . 1 1 42 42 LEU HA H 1 4.3196 0.03 . 1 . . . A 42 LEU HA . 18912 1 295 . 1 1 42 42 LEU HB2 H 1 1.2210 0.03 . 2 . . . A 42 LEU HB2 . 18912 1 296 . 1 1 42 42 LEU HB3 H 1 1.2210 0.03 . 2 . . . A 42 LEU HB3 . 18912 1 297 . 1 1 42 42 LEU HG H 1 1.3886 0.03 . 1 . . . A 42 LEU HG . 18912 1 298 . 1 1 42 42 LEU HD11 H 1 0.3692 0.03 . 2 . . . A 42 LEU HD11 . 18912 1 299 . 1 1 42 42 LEU HD12 H 1 0.3692 0.03 . 2 . . . A 42 LEU HD12 . 18912 1 300 . 1 1 42 42 LEU HD13 H 1 0.3692 0.03 . 2 . . . A 42 LEU HD13 . 18912 1 301 . 1 1 42 42 LEU HD21 H 1 0.5331 0.03 . 2 . . . A 42 LEU HD21 . 18912 1 302 . 1 1 42 42 LEU HD22 H 1 0.5331 0.03 . 2 . . . A 42 LEU HD22 . 18912 1 303 . 1 1 42 42 LEU HD23 H 1 0.5331 0.03 . 2 . . . A 42 LEU HD23 . 18912 1 304 . 1 1 42 42 LEU N N 15 121.1548 0.50 . 1 . . . A 42 LEU N . 18912 1 305 . 1 1 43 43 PHE H H 1 8.4057 0.03 . 1 . . . A 43 PHE H . 18912 1 306 . 1 1 43 43 PHE HA H 1 5.4652 0.03 . 1 . . . A 43 PHE HA . 18912 1 307 . 1 1 43 43 PHE HB2 H 1 2.7532 0.03 . 2 . . . A 43 PHE HB2 . 18912 1 308 . 1 1 43 43 PHE HB3 H 1 3.3876 0.03 . 2 . . . A 43 PHE HB3 . 18912 1 309 . 1 1 43 43 PHE N N 15 120.5090 0.50 . 1 . . . A 43 PHE N . 18912 1 310 . 1 1 44 44 LEU H H 1 8.4274 0.03 . 1 . . . A 44 LEU H . 18912 1 311 . 1 1 44 44 LEU HA H 1 4.2776 0.03 . 1 . . . A 44 LEU HA . 18912 1 312 . 1 1 44 44 LEU HB2 H 1 1.7932 0.03 . 2 . . . A 44 LEU HB2 . 18912 1 313 . 1 1 44 44 LEU HB3 H 1 1.4772 0.03 . 2 . . . A 44 LEU HB3 . 18912 1 314 . 1 1 44 44 LEU N N 15 120.9777 0.50 . 1 . . . A 44 LEU N . 18912 1 315 . 1 1 45 45 ARG H H 1 8.2909 0.03 . 1 . . . A 45 ARG H . 18912 1 316 . 1 1 45 45 ARG HA H 1 4.0440 0.03 . 1 . . . A 45 ARG HA . 18912 1 317 . 1 1 45 45 ARG HB2 H 1 1.7700 0.03 . 2 . . . A 45 ARG HB2 . 18912 1 318 . 1 1 45 45 ARG HB3 H 1 1.7700 0.03 . 2 . . . A 45 ARG HB3 . 18912 1 319 . 1 1 45 45 ARG N N 15 120.0739 0.50 . 1 . . . A 45 ARG N . 18912 1 320 . 1 1 46 46 LYS H H 1 8.1095 0.03 . 1 . . . A 46 LYS H . 18912 1 321 . 1 1 46 46 LYS HA H 1 3.8084 0.03 . 1 . . . A 46 LYS HA . 18912 1 322 . 1 1 46 46 LYS N N 15 121.7065 0.50 . 1 . . . A 46 LYS N . 18912 1 323 . 1 1 47 47 GLY H H 1 9.5143 0.03 . 1 . . . A 47 GLY H . 18912 1 324 . 1 1 47 47 GLY HA2 H 1 3.5919 0.03 . 2 . . . A 47 GLY HA2 . 18912 1 325 . 1 1 47 47 GLY HA3 H 1 4.4083 0.03 . 2 . . . A 47 GLY HA3 . 18912 1 326 . 1 1 47 47 GLY N N 15 114.9917 0.50 . 1 . . . A 47 GLY N . 18912 1 327 . 1 1 48 48 LYS H H 1 7.8554 0.03 . 1 . . . A 48 LYS H . 18912 1 328 . 1 1 48 48 LYS HA H 1 4.5841 0.03 . 1 . . . A 48 LYS HA . 18912 1 329 . 1 1 48 48 LYS HB2 H 1 1.8974 0.03 . 2 . . . A 48 LYS HB2 . 18912 1 330 . 1 1 48 48 LYS HB3 H 1 1.8974 0.03 . 2 . . . A 48 LYS HB3 . 18912 1 331 . 1 1 48 48 LYS N N 15 122.5647 0.50 . 1 . . . A 48 LYS N . 18912 1 332 . 1 1 49 49 PRO HA H 1 4.5092 0.03 . 1 . . . A 49 PRO HA . 18912 1 333 . 1 1 50 50 CYS H H 1 8.2739 0.03 . 1 . . . A 50 CYS H . 18912 1 334 . 1 1 50 50 CYS HA H 1 4.9389 0.03 . 1 . . . A 50 CYS HA . 18912 1 335 . 1 1 50 50 CYS HB2 H 1 3.1463 0.03 . 2 . . . A 50 CYS HB2 . 18912 1 336 . 1 1 50 50 CYS HB3 H 1 3.5741 0.03 . 2 . . . A 50 CYS HB3 . 18912 1 337 . 1 1 50 50 CYS N N 15 118.6015 0.50 . 1 . . . A 50 CYS N . 18912 1 338 . 1 1 51 51 THR H H 1 7.4983 0.03 . 1 . . . A 51 THR H . 18912 1 339 . 1 1 51 51 THR HA H 1 3.7983 0.03 . 1 . . . A 51 THR HA . 18912 1 340 . 1 1 51 51 THR HB H 1 4.0355 0.03 . 1 . . . A 51 THR HB . 18912 1 341 . 1 1 51 51 THR HG21 H 1 1.2464 0.03 . 1 . . . A 51 THR HG21 . 18912 1 342 . 1 1 51 51 THR HG22 H 1 1.2464 0.03 . 1 . . . A 51 THR HG22 . 18912 1 343 . 1 1 51 51 THR HG23 H 1 1.2464 0.03 . 1 . . . A 51 THR HG23 . 18912 1 344 . 1 1 51 51 THR N N 15 112.4834 0.50 . 1 . . . A 51 THR N . 18912 1 345 . 1 1 52 52 VAL H H 1 6.6724 0.03 . 1 . . . A 52 VAL H . 18912 1 346 . 1 1 52 52 VAL HA H 1 4.6026 0.03 . 1 . . . A 52 VAL HA . 18912 1 347 . 1 1 52 52 VAL HB H 1 2.4881 0.03 . 1 . . . A 52 VAL HB . 18912 1 348 . 1 1 52 52 VAL HG11 H 1 0.5610 0.03 . 2 . . . A 52 VAL HG11 . 18912 1 349 . 1 1 52 52 VAL HG12 H 1 0.5610 0.03 . 2 . . . A 52 VAL HG12 . 18912 1 350 . 1 1 52 52 VAL HG13 H 1 0.5610 0.03 . 2 . . . A 52 VAL HG13 . 18912 1 351 . 1 1 52 52 VAL HG21 H 1 0.7997 0.03 . 2 . . . A 52 VAL HG21 . 18912 1 352 . 1 1 52 52 VAL HG22 H 1 0.7997 0.03 . 2 . . . A 52 VAL HG22 . 18912 1 353 . 1 1 52 52 VAL HG23 H 1 0.7997 0.03 . 2 . . . A 52 VAL HG23 . 18912 1 354 . 1 1 52 52 VAL N N 15 108.4036 0.50 . 1 . . . A 52 VAL N . 18912 1 355 . 1 1 53 53 GLY H H 1 6.4815 0.03 . 1 . . . A 53 GLY H . 18912 1 356 . 1 1 53 53 GLY HA2 H 1 3.2576 0.03 . 2 . . . A 53 GLY HA2 . 18912 1 357 . 1 1 53 53 GLY HA3 H 1 4.2145 0.03 . 2 . . . A 53 GLY HA3 . 18912 1 358 . 1 1 53 53 GLY N N 15 109.2218 0.50 . 1 . . . A 53 GLY N . 18912 1 359 . 1 1 54 54 PHE H H 1 9.3141 0.03 . 1 . . . A 54 PHE H . 18912 1 360 . 1 1 54 54 PHE HA H 1 5.1284 0.03 . 1 . . . A 54 PHE HA . 18912 1 361 . 1 1 54 54 PHE HB2 H 1 2.7395 0.03 . 2 . . . A 54 PHE HB2 . 18912 1 362 . 1 1 54 54 PHE HB3 H 1 2.7395 0.03 . 2 . . . A 54 PHE HB3 . 18912 1 363 . 1 1 54 54 PHE N N 15 127.0648 0.50 . 1 . . . A 54 PHE N . 18912 1 364 . 1 1 55 55 CYS H H 1 9.3754 0.03 . 1 . . . A 55 CYS H . 18912 1 365 . 1 1 55 55 CYS HA H 1 5.1206 0.03 . 1 . . . A 55 CYS HA . 18912 1 366 . 1 1 55 55 CYS HB2 H 1 2.8682 0.03 . 2 . . . A 55 CYS HB2 . 18912 1 367 . 1 1 55 55 CYS HB3 H 1 3.4680 0.03 . 2 . . . A 55 CYS HB3 . 18912 1 368 . 1 1 55 55 CYS N N 15 121.9008 0.50 . 1 . . . A 55 CYS N . 18912 1 369 . 1 1 56 56 ASP H H 1 9.1347 0.03 . 1 . . . A 56 ASP H . 18912 1 370 . 1 1 56 56 ASP HA H 1 4.7850 0.03 . 1 . . . A 56 ASP HA . 18912 1 371 . 1 1 56 56 ASP HB2 H 1 2.8439 0.03 . 2 . . . A 56 ASP HB2 . 18912 1 372 . 1 1 56 56 ASP HB3 H 1 3.2597 0.03 . 2 . . . A 56 ASP HB3 . 18912 1 373 . 1 1 56 56 ASP N N 15 127.0316 0.50 . 1 . . . A 56 ASP N . 18912 1 374 . 1 1 57 57 MET H H 1 8.2464 0.03 . 1 . . . A 57 MET H . 18912 1 375 . 1 1 57 57 MET HA H 1 4.4053 0.03 . 1 . . . A 57 MET HA . 18912 1 376 . 1 1 57 57 MET HB2 H 1 2.0815 0.03 . 2 . . . A 57 MET HB2 . 18912 1 377 . 1 1 57 57 MET HG2 H 1 2.6258 0.03 . 2 . . . A 57 MET HG2 . 18912 1 378 . 1 1 57 57 MET HG3 H 1 2.6258 0.03 . 2 . . . A 57 MET HG3 . 18912 1 379 . 1 1 57 57 MET N N 15 113.7815 0.50 . 1 . . . A 57 MET N . 18912 1 380 . 1 1 58 58 ASN H H 1 8.6784 0.03 . 1 . . . A 58 ASN H . 18912 1 381 . 1 1 58 58 ASN HA H 1 4.6513 0.03 . 1 . . . A 58 ASN HA . 18912 1 382 . 1 1 58 58 ASN HB2 H 1 2.4911 0.03 . 2 . . . A 58 ASN HB2 . 18912 1 383 . 1 1 58 58 ASN HB3 H 1 2.7899 0.03 . 2 . . . A 58 ASN HB3 . 18912 1 384 . 1 1 58 58 ASN HD21 H 1 7.6151 0.03 . 2 . . . A 58 ASN HD21 . 18912 1 385 . 1 1 58 58 ASN HD22 H 1 6.8353 0.03 . 2 . . . A 58 ASN HD22 . 18912 1 386 . 1 1 58 58 ASN N N 15 118.4526 0.50 . 1 . . . A 58 ASN N . 18912 1 387 . 1 1 58 58 ASN ND2 N 15 114.4154 0.50 . 1 . . . A 58 ASN ND2 . 18912 1 388 . 1 1 59 59 GLY H H 1 7.8203 0.03 . 1 . . . A 59 GLY H . 18912 1 389 . 1 1 59 59 GLY HA2 H 1 3.0575 0.03 . 2 . . . A 59 GLY HA2 . 18912 1 390 . 1 1 59 59 GLY HA3 H 1 3.5668 0.03 . 2 . . . A 59 GLY HA3 . 18912 1 391 . 1 1 59 59 GLY N N 15 107.4882 0.50 . 1 . . . A 59 GLY N . 18912 1 392 . 1 1 60 60 LYS H H 1 8.4711 0.03 . 1 . . . A 60 LYS H . 18912 1 393 . 1 1 60 60 LYS HA H 1 4.4144 0.03 . 1 . . . A 60 LYS HA . 18912 1 394 . 1 1 60 60 LYS HB2 H 1 1.6016 0.03 . 2 . . . A 60 LYS HB2 . 18912 1 395 . 1 1 60 60 LYS HB3 H 1 1.7490 0.03 . 2 . . . A 60 LYS HB3 . 18912 1 396 . 1 1 60 60 LYS HG2 H 1 1.1000 0.03 . 2 . . . A 60 LYS HG2 . 18912 1 397 . 1 1 60 60 LYS HG3 H 1 1.2655 0.03 . 2 . . . A 60 LYS HG3 . 18912 1 398 . 1 1 60 60 LYS N N 15 123.7428 0.50 . 1 . . . A 60 LYS N . 18912 1 399 . 1 1 61 61 CYS H H 1 8.6134 0.03 . 1 . . . A 61 CYS H . 18912 1 400 . 1 1 61 61 CYS HA H 1 4.5991 0.03 . 1 . . . A 61 CYS HA . 18912 1 401 . 1 1 61 61 CYS HB2 H 1 3.1046 0.03 . 2 . . . A 61 CYS HB2 . 18912 1 402 . 1 1 61 61 CYS HB3 H 1 2.8066 0.03 . 2 . . . A 61 CYS HB3 . 18912 1 403 . 1 1 61 61 CYS N N 15 124.7106 0.50 . 1 . . . A 61 CYS N . 18912 1 404 . 1 1 62 62 GLU H H 1 8.3923 0.03 . 1 . . . A 62 GLU H . 18912 1 405 . 1 1 62 62 GLU HA H 1 4.2753 0.03 . 1 . . . A 62 GLU HA . 18912 1 406 . 1 1 62 62 GLU HB2 H 1 1.9573 0.03 . 2 . . . A 62 GLU HB2 . 18912 1 407 . 1 1 62 62 GLU HB3 H 1 1.9573 0.03 . 2 . . . A 62 GLU HB3 . 18912 1 408 . 1 1 62 62 GLU HG2 H 1 2.1762 0.03 . 2 . . . A 62 GLU HG2 . 18912 1 409 . 1 1 62 62 GLU HG3 H 1 2.1762 0.03 . 2 . . . A 62 GLU HG3 . 18912 1 stop_ save_