data_17063 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17063 _Entry.Title ; 1H and 15N Chemical Shift Assignments of Mutated (K57D) Human Plasminogen Kringle 3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-07-15 _Entry.Accession_date 2010-07-15 _Entry.Last_release_date 2010-08-19 _Entry.Original_release_date 2010-08-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Martin Christen . T. . 17063 2 Pascal Frank . . . 17063 3 Johann Schaller . . . 17063 4 Miguel Llinas . . . 17063 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 . 'not applicable' 'not applicable' . 17063 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID KRINGLE . 17063 PROTEIN . 17063 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 17063 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 175 17063 '1H chemical shifts' 457 17063 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 . . 2010-08-19 2010-07-15 original author . 17063 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17062 'hPgn rK3' 17063 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17063 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20617841 _Citation.Full_citation . _Citation.Title 'Human plasminogen kringle 3: solution structure, functional insights, phylogenetic landscape .' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 33 _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 7131 _Citation.Page_last 7150 _Citation.Year 2010 _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 Martin Christen . T. . 17063 1 2 Pascal Frank . . . 17063 1 3 Johann Schaller . . . 17063 1 4 Miguel Llinas . . . 17063 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Engineered Lysine Binding Site' 17063 1 'Human Plasminogen' 17063 1 'Kringle 3 Ligand Docking' 17063 1 'Kringle 3 NMR' 17063 1 'Kringle Domain Phylogeny' 17063 1 'Ligand Binding Site' 17063 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17063 _Assembly.ID 1 _Assembly.Name 'hPgn (K57D)rK3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 9614.6 _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 'hPgn (K57D)rK3' 1 $hPgn_(K57D)rK3 A . yes native no no . . . 17063 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 81 81 SG 1 . 1 CYS SG 1 . 80 CYS SG 17061 1 2 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 64 64 SG 1 . 22 CYS SG 1 . 63 CYS SG 17061 1 3 disulfide single . 1 . 1 CYS 53 53 SG . 1 . 1 CYS 76 76 SG 1 . 51 CYS SG 1 . 75 CYS SG 17061 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hPgn_(K57D)rK3 _Entity.Sf_category entity _Entity.Sf_framecode hPgn_(K57D)rK3 _Entity.Entry_ID 17063 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Plasminogen_Kringle_3_Domain_(Mutated) _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 ; TYQCLKGTGENYRGNVAVTV SGHTCQHWSAQTPHTHNRTP ENFPSKNLDENYCRNPDGDR APWCHTTNSQVRWEYCKIPS CDS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues -3 to -1 and 81 to 82 are outside of the kringle domain proper. Sequence follows standard kringle amino acid numbering convention ; _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 83 _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 ; C43S K57D ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9492.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no BMRB 17062 . hPgn_rK3 . . . . . 100.00 83 98.80 98.80 7.19e-54 . . . . 17063 1 no PDB 2L0S . "Solution Structure Of Human Plasminogen Kringle 3" . . . . . 100.00 83 98.80 98.80 7.19e-54 . . . . 17063 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 -3 THR . 17063 1 2 -2 TYR . 17063 1 3 -1 GLN . 17063 1 4 1 CYS . 17063 1 5 2 LEU . 17063 1 6 3 LYS . 17063 1 7 4 GLY . 17063 1 8 5 THR . 17063 1 9 6 GLY . 17063 1 10 7 GLU . 17063 1 11 8 ASN . 17063 1 12 9 TYR . 17063 1 13 10 ARG . 17063 1 14 11 GLY . 17063 1 15 12 ASN . 17063 1 16 13 VAL . 17063 1 17 14 ALA . 17063 1 18 15 VAL . 17063 1 19 16 THR . 17063 1 20 17 VAL . 17063 1 21 18 SER . 17063 1 22 19 GLY . 17063 1 23 20 HIS . 17063 1 24 21 THR . 17063 1 25 22 CYS . 17063 1 26 23 GLN . 17063 1 27 24 HIS . 17063 1 28 25 TRP . 17063 1 29 26 SER . 17063 1 30 27 ALA . 17063 1 31 28 GLN . 17063 1 32 29 THR . 17063 1 33 30 PRO . 17063 1 34 31 HIS . 17063 1 35 32 THR . 17063 1 36 33 HIS . 17063 1 37 34 ASN . 17063 1 38 36 ARG . 17063 1 39 37 THR . 17063 1 40 38 PRO . 17063 1 41 39 GLU . 17063 1 42 40 ASN . 17063 1 43 41 PHE . 17063 1 44 42 PRO . 17063 1 45 43 SER . 17063 1 46 44 LYS . 17063 1 47 45 ASN . 17063 1 48 46 LEU . 17063 1 49 47 ASP . 17063 1 50 48 GLU . 17063 1 51 49 ASN . 17063 1 52 50 TYR . 17063 1 53 51 CYS . 17063 1 54 52 ARG . 17063 1 55 53 ASN . 17063 1 56 54 PRO . 17063 1 57 55 ASP . 17063 1 58 56 GLY . 17063 1 59 57 ASP . 17063 1 60 59 ARG . 17063 1 61 60 ALA . 17063 1 62 61 PRO . 17063 1 63 62 TRP . 17063 1 64 63 CYS . 17063 1 65 64 HIS . 17063 1 66 65 THR . 17063 1 67 66 THR . 17063 1 68 67 ASN . 17063 1 69 68 SER . 17063 1 70 69 GLN . 17063 1 71 70 VAL . 17063 1 72 71 ARG . 17063 1 73 72 TRP . 17063 1 74 73 GLU . 17063 1 75 74 TYR . 17063 1 76 75 CYS . 17063 1 77 76 LYS . 17063 1 78 77 ILE . 17063 1 79 78 PRO . 17063 1 80 79 SER . 17063 1 81 80 CYS . 17063 1 82 81 ASP . 17063 1 83 82 SER . 17063 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 . THR 1 1 17063 1 . TYR 2 2 17063 1 . GLN 3 3 17063 1 . CYS 4 4 17063 1 . LEU 5 5 17063 1 . LYS 6 6 17063 1 . GLY 7 7 17063 1 . THR 8 8 17063 1 . GLY 9 9 17063 1 . GLU 10 10 17063 1 . ASN 11 11 17063 1 . TYR 12 12 17063 1 . ARG 13 13 17063 1 . GLY 14 14 17063 1 . ASN 15 15 17063 1 . VAL 16 16 17063 1 . ALA 17 17 17063 1 . VAL 18 18 17063 1 . THR 19 19 17063 1 . VAL 20 20 17063 1 . SER 21 21 17063 1 . GLY 22 22 17063 1 . HIS 23 23 17063 1 . THR 24 24 17063 1 . CYS 25 25 17063 1 . GLN 26 26 17063 1 . HIS 27 27 17063 1 . TRP 28 28 17063 1 . SER 29 29 17063 1 . ALA 30 30 17063 1 . GLN 31 31 17063 1 . THR 32 32 17063 1 . PRO 33 33 17063 1 . HIS 34 34 17063 1 . THR 35 35 17063 1 . HIS 36 36 17063 1 . ASN 37 37 17063 1 . ARG 38 38 17063 1 . THR 39 39 17063 1 . PRO 40 40 17063 1 . GLU 41 41 17063 1 . ASN 42 42 17063 1 . PHE 43 43 17063 1 . PRO 44 44 17063 1 . SER 45 45 17063 1 . LYS 46 46 17063 1 . ASN 47 47 17063 1 . LEU 48 48 17063 1 . ASP 49 49 17063 1 . GLU 50 50 17063 1 . ASN 51 51 17063 1 . TYR 52 52 17063 1 . CYS 53 53 17063 1 . ARG 54 54 17063 1 . ASN 55 55 17063 1 . PRO 56 56 17063 1 . ASP 57 57 17063 1 . GLY 58 58 17063 1 . ASP 59 59 17063 1 . ARG 60 60 17063 1 . ALA 61 61 17063 1 . PRO 62 62 17063 1 . TRP 63 63 17063 1 . CYS 64 64 17063 1 . HIS 65 65 17063 1 . THR 66 66 17063 1 . THR 67 67 17063 1 . ASN 68 68 17063 1 . SER 69 69 17063 1 . GLN 70 70 17063 1 . VAL 71 71 17063 1 . ARG 72 72 17063 1 . TRP 73 73 17063 1 . GLU 74 74 17063 1 . TYR 75 75 17063 1 . CYS 76 76 17063 1 . LYS 77 77 17063 1 . ILE 78 78 17063 1 . PRO 79 79 17063 1 . SER 80 80 17063 1 . CYS 81 81 17063 1 . ASP 82 82 17063 1 . SER 83 83 17063 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 17063 _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 $hPgn_(K57D)rK3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17063 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 17063 _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 $hPgn_(K57D)rK3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli M15 . . . . . . . . . . . . . . . pQE-8 . . . 'Expressed in 15N-labeled M9 minimal medium' . . 17063 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17063 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.02% sodium azide was added to prevent microbial growth' _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 'hPgn (K57D)rK3' '[U-98% 15N]' . . 1 $hPgn_(K57D)rK3 . . 1.0 . . mM . . . . 17063 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17063 1 3 H2O 'natural abundance' . . . . . . 10 . . % . . . . 17063 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 17063 1 stop_ save_ ####################### # Sample conditions # ####################### save_Sequential_assignment _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Sequential_assignment _Sample_condition_list.Entry_ID 17063 _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 . M 17063 1 pH* 5.7 . pH 17063 1 pressure 1 . atm 17063 1 temperature 273 . K 17063 1 stop_ save_ save_Titrations _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Titrations _Sample_condition_list.Entry_ID 17063 _Sample_condition_list.ID 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' 0 . M 17063 2 pH* 7.0 . pH 17063 2 pressure 1 . atm 17063 2 temperature 273 . K 17063 2 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17063 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17063 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17063 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 17063 _Software.ID 2 _Software.Name FELIX _Software.Version 98 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 17063 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17063 2 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 17063 _Software.ID 3 _Software.Name CcpNMR _Software.Version 1.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 17063 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17063 3 'data analysis' 17063 3 'peak picking' 17063 3 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 17063 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17063 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 17063 _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 DRX . 500 . . . 17063 1 2 spectrometer_2 Bruker DRX . 600 . . . 17063 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 17063 _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 $Sequential_assignment . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17063 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Sequential_assignment . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17063 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Sequential_assignment . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17063 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Sequential_assignment . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17063 1 5 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Sequential_assignment . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17063 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Sequential_assignment . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17063 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Sequential_assignment . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17063 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $Titrations . . . . . . . . . . . . . . . . . . . . . 17063 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 17063 _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 H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1 . . . . . . . . . 17063 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 17063 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_Chemical_shifts_at_pH*_5.7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Chemical_shifts_at_pH*_5.7 _Assigned_chem_shift_list.Entry_ID 17063 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Sequential_assignment _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' . . . 17063 1 2 '3D 1H-15N TOCSY' . . . 17063 1 3 '3D 1H-15N NOESY' . . . 17063 1 4 '3D HNHA' . . . 17063 1 6 '2D 1H-1H TOCSY' . . . 17063 1 7 '2D 1H-1H NOESY' . . . 17063 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 2 2 TYR H H 1 8.187 0.007 . 1 . . . . -2 TYR H . 17063 1 2 . 1 1 2 2 TYR HA H 1 4.709 0.003 . 1 . . . . -2 TYR HA . 17063 1 3 . 1 1 2 2 TYR HB2 H 1 2.032 0.011 . 2 . . . . -2 TYR HB2 . 17063 1 4 . 1 1 2 2 TYR HB3 H 1 4.137 0.019 . 2 . . . . -2 TYR HB3 . 17063 1 5 . 1 1 2 2 TYR N N 15 121.889 0.024 . 1 . . . . -2 TYR N . 17063 1 6 . 1 1 3 3 GLN H H 1 8.836 0.015 . 1 . . . . -1 GLN H . 17063 1 7 . 1 1 3 3 GLN HA H 1 4.375 0.023 . 1 . . . . -1 GLN HA . 17063 1 8 . 1 1 3 3 GLN HB2 H 1 1.863 0.015 . 2 . . . . -1 GLN HB2 . 17063 1 9 . 1 1 3 3 GLN HB3 H 1 2.230 0.012 . 2 . . . . -1 GLN HB3 . 17063 1 10 . 1 1 3 3 GLN HE21 H 1 6.677 0.011 . 1 . . . . -1 GLN HE21 . 17063 1 11 . 1 1 3 3 GLN HE22 H 1 7.287 0.003 . 1 . . . . -1 GLN HE22 . 17063 1 12 . 1 1 3 3 GLN N N 15 122.311 0.045 . 1 . . . . -1 GLN N . 17063 1 13 . 1 1 3 3 GLN NE2 N 15 112.114 0.009 . 1 . . . . -1 GLN NE2 . 17063 1 14 . 1 1 4 4 CYS H H 1 7.951 0.010 . 1 . . . . 1 CYS H . 17063 1 15 . 1 1 4 4 CYS HA H 1 4.953 0.006 . 1 . . . . 1 CYS HA . 17063 1 16 . 1 1 4 4 CYS HB2 H 1 3.047 0.016 . 1 . . . . 1 CYS HB2 . 17063 1 17 . 1 1 4 4 CYS N N 15 116.271 0.021 . 1 . . . . 1 CYS N . 17063 1 18 . 1 1 5 5 LEU H H 1 9.294 0.004 . 1 . . . . 2 LEU H . 17063 1 19 . 1 1 5 5 LEU HA H 1 4.299 0.005 . 1 . . . . 2 LEU HA . 17063 1 20 . 1 1 5 5 LEU HB2 H 1 1.042 0.000 . 2 . . . . 2 LEU HB2 . 17063 1 21 . 1 1 5 5 LEU HB3 H 1 1.647 0.000 . 2 . . . . 2 LEU HB3 . 17063 1 22 . 1 1 5 5 LEU HD11 H 1 0.636 0.009 . 1 . . . . 2 LEU HD11 . 17063 1 23 . 1 1 5 5 LEU HD12 H 1 0.636 0.009 . 1 . . . . 2 LEU HD12 . 17063 1 24 . 1 1 5 5 LEU HD13 H 1 0.636 0.009 . 1 . . . . 2 LEU HD13 . 17063 1 25 . 1 1 5 5 LEU HG H 1 1.315 0.000 . 1 . . . . 2 LEU HG . 17063 1 26 . 1 1 5 5 LEU N N 15 121.768 0.030 . 1 . . . . 2 LEU N . 17063 1 27 . 1 1 6 6 LYS H H 1 9.097 0.005 . 1 . . . . 3 LYS H . 17063 1 28 . 1 1 6 6 LYS HA H 1 4.588 0.005 . 1 . . . . 3 LYS HA . 17063 1 29 . 1 1 6 6 LYS HB2 H 1 1.566 0.008 . 2 . . . . 3 LYS HB2 . 17063 1 30 . 1 1 6 6 LYS HB3 H 1 1.794 0.001 . 2 . . . . 3 LYS HB3 . 17063 1 31 . 1 1 6 6 LYS HG2 H 1 1.312 0.011 . 1 . . . . 3 LYS HG2 . 17063 1 32 . 1 1 6 6 LYS N N 15 130.807 0.012 . 1 . . . . 3 LYS N . 17063 1 33 . 1 1 7 7 GLY H H 1 9.087 0.003 . 1 . . . . 4 GLY H . 17063 1 34 . 1 1 7 7 GLY HA2 H 1 3.790 0.010 . 2 . . . . 4 GLY HA2 . 17063 1 35 . 1 1 7 7 GLY HA3 H 1 4.106 0.028 . 2 . . . . 4 GLY HA3 . 17063 1 36 . 1 1 7 7 GLY N N 15 116.180 0.043 . 1 . . . . 4 GLY N . 17063 1 37 . 1 1 8 8 THR H H 1 8.778 0.005 . 1 . . . . 5 THR H . 17063 1 38 . 1 1 8 8 THR HA H 1 4.266 0.001 . 1 . . . . 5 THR HA . 17063 1 39 . 1 1 8 8 THR HG21 H 1 1.290 0.014 . 1 . . . . 5 THR HG21 . 17063 1 40 . 1 1 8 8 THR HG22 H 1 1.290 0.014 . 1 . . . . 5 THR HG22 . 17063 1 41 . 1 1 8 8 THR HG23 H 1 1.290 0.014 . 1 . . . . 5 THR HG23 . 17063 1 42 . 1 1 8 8 THR N N 15 115.838 0.014 . 1 . . . . 5 THR N . 17063 1 43 . 1 1 9 9 GLY H H 1 8.674 0.002 . 1 . . . . 6 GLY H . 17063 1 44 . 1 1 9 9 GLY HA2 H 1 3.863 0.007 . 2 . . . . 6 GLY HA2 . 17063 1 45 . 1 1 9 9 GLY HA3 H 1 4.216 0.018 . 2 . . . . 6 GLY HA3 . 17063 1 46 . 1 1 9 9 GLY N N 15 107.604 0.048 . 1 . . . . 6 GLY N . 17063 1 47 . 1 1 10 10 GLU H H 1 8.669 0.005 . 1 . . . . 7 GLU H . 17063 1 48 . 1 1 10 10 GLU HA H 1 4.237 0.004 . 1 . . . . 7 GLU HA . 17063 1 49 . 1 1 10 10 GLU HB2 H 1 2.077 0.014 . 1 . . . . 7 GLU HB2 . 17063 1 50 . 1 1 10 10 GLU HG2 H 1 2.398 0.000 . 1 . . . . 7 GLU HG2 . 17063 1 51 . 1 1 10 10 GLU N N 15 123.004 0.027 . 1 . . . . 7 GLU N . 17063 1 52 . 1 1 11 11 ASN H H 1 8.259 0.012 . 1 . . . . 8 ASN H . 17063 1 53 . 1 1 11 11 ASN HA H 1 4.758 0.017 . 1 . . . . 8 ASN HA . 17063 1 54 . 1 1 11 11 ASN HB2 H 1 2.906 0.019 . 1 . . . . 8 ASN HB2 . 17063 1 55 . 1 1 11 11 ASN HD21 H 1 7.608 0.003 . 1 . . . . 8 ASN HD21 . 17063 1 56 . 1 1 11 11 ASN HD22 H 1 6.443 0.002 . 1 . . . . 8 ASN HD22 . 17063 1 57 . 1 1 11 11 ASN N N 15 113.404 0.027 . 1 . . . . 8 ASN N . 17063 1 58 . 1 1 11 11 ASN ND2 N 15 111.508 0.009 . 1 . . . . 8 ASN ND2 . 17063 1 59 . 1 1 12 12 TYR H H 1 7.539 0.006 . 1 . . . . 9 TYR H . 17063 1 60 . 1 1 12 12 TYR HA H 1 4.383 0.009 . 1 . . . . 9 TYR HA . 17063 1 61 . 1 1 12 12 TYR HB2 H 1 3.047 0.000 . 2 . . . . 9 TYR HB2 . 17063 1 62 . 1 1 12 12 TYR HB3 H 1 3.325 0.000 . 2 . . . . 9 TYR HB3 . 17063 1 63 . 1 1 12 12 TYR HD1 H 1 7.145 0.003 . 3 . . . . 9 TYR HD1 . 17063 1 64 . 1 1 12 12 TYR HD2 H 1 7.145 0.003 . 3 . . . . 9 TYR HD2 . 17063 1 65 . 1 1 12 12 TYR N N 15 120.064 0.041 . 1 . . . . 9 TYR N . 17063 1 66 . 1 1 13 13 ARG H H 1 8.527 0.005 . 1 . . . . 10 ARG H . 17063 1 67 . 1 1 13 13 ARG HA H 1 4.215 0.003 . 1 . . . . 10 ARG HA . 17063 1 68 . 1 1 13 13 ARG HB2 H 1 1.551 0.000 . 2 . . . . 10 ARG HB2 . 17063 1 69 . 1 1 13 13 ARG HB3 H 1 1.989 0.000 . 2 . . . . 10 ARG HB3 . 17063 1 70 . 1 1 13 13 ARG HE H 1 7.734 0.000 . 1 . . . . 10 ARG HE . 17063 1 71 . 1 1 13 13 ARG HG2 H 1 1.322 0.000 . 1 . . . . 10 ARG HG2 . 17063 1 72 . 1 1 13 13 ARG N N 15 128.911 0.016 . 1 . . . . 10 ARG N . 17063 1 73 . 1 1 13 13 ARG NE N 15 85.312 0.000 . 1 . . . . 10 ARG NE . 17063 1 74 . 1 1 14 14 GLY HA2 H 1 3.479 0.010 . 2 . . . . 11 GLY HA2 . 17063 1 75 . 1 1 14 14 GLY HA3 H 1 4.203 0.000 . 2 . . . . 11 GLY HA3 . 17063 1 76 . 1 1 15 15 ASN H H 1 7.913 0.008 . 1 . . . . 12 ASN H . 17063 1 77 . 1 1 15 15 ASN HA H 1 3.785 0.018 . 1 . . . . 12 ASN HA . 17063 1 78 . 1 1 15 15 ASN HB2 H 1 2.299 0.011 . 2 . . . . 12 ASN HB2 . 17063 1 79 . 1 1 15 15 ASN HB3 H 1 2.543 0.017 . 2 . . . . 12 ASN HB3 . 17063 1 80 . 1 1 15 15 ASN HD21 H 1 7.844 0.006 . 1 . . . . 12 ASN HD21 . 17063 1 81 . 1 1 15 15 ASN HD22 H 1 7.053 0.003 . 1 . . . . 12 ASN HD22 . 17063 1 82 . 1 1 15 15 ASN N N 15 114.433 0.015 . 1 . . . . 12 ASN N . 17063 1 83 . 1 1 15 15 ASN ND2 N 15 110.924 0.039 . 1 . . . . 12 ASN ND2 . 17063 1 84 . 1 1 16 16 VAL H H 1 7.452 0.002 . 1 . . . . 13 VAL H . 17063 1 85 . 1 1 16 16 VAL HA H 1 3.774 0.010 . 1 . . . . 13 VAL HA . 17063 1 86 . 1 1 16 16 VAL HB H 1 2.060 0.008 . 1 . . . . 13 VAL HB . 17063 1 87 . 1 1 16 16 VAL HG11 H 1 1.141 0.000 . 2 . . . . 13 VAL HG11 . 17063 1 88 . 1 1 16 16 VAL HG12 H 1 1.141 0.000 . 2 . . . . 13 VAL HG12 . 17063 1 89 . 1 1 16 16 VAL HG13 H 1 1.141 0.000 . 2 . . . . 13 VAL HG13 . 17063 1 90 . 1 1 16 16 VAL HG21 H 1 1.317 0.024 . 2 . . . . 13 VAL HG21 . 17063 1 91 . 1 1 16 16 VAL HG22 H 1 1.317 0.024 . 2 . . . . 13 VAL HG22 . 17063 1 92 . 1 1 16 16 VAL HG23 H 1 1.317 0.024 . 2 . . . . 13 VAL HG23 . 17063 1 93 . 1 1 16 16 VAL N N 15 121.272 0.031 . 1 . . . . 13 VAL N . 17063 1 94 . 1 1 17 17 ALA H H 1 8.670 0.003 . 1 . . . . 14 ALA H . 17063 1 95 . 1 1 17 17 ALA HA H 1 5.098 0.007 . 1 . . . . 14 ALA HA . 17063 1 96 . 1 1 17 17 ALA HB1 H 1 1.364 0.004 . 1 . . . . 14 ALA HB1 . 17063 1 97 . 1 1 17 17 ALA HB2 H 1 1.364 0.004 . 1 . . . . 14 ALA HB2 . 17063 1 98 . 1 1 17 17 ALA HB3 H 1 1.364 0.004 . 1 . . . . 14 ALA HB3 . 17063 1 99 . 1 1 17 17 ALA N N 15 131.983 0.006 . 1 . . . . 14 ALA N . 17063 1 100 . 1 1 18 18 VAL H H 1 7.365 0.003 . 1 . . . . 15 VAL H . 17063 1 101 . 1 1 18 18 VAL HA H 1 5.287 0.007 . 1 . . . . 15 VAL HA . 17063 1 102 . 1 1 18 18 VAL HB H 1 1.888 0.010 . 1 . . . . 15 VAL HB . 17063 1 103 . 1 1 18 18 VAL HG11 H 1 0.931 0.019 . 2 . . . . 15 VAL HG11 . 17063 1 104 . 1 1 18 18 VAL HG12 H 1 0.931 0.019 . 2 . . . . 15 VAL HG12 . 17063 1 105 . 1 1 18 18 VAL HG13 H 1 0.931 0.019 . 2 . . . . 15 VAL HG13 . 17063 1 106 . 1 1 18 18 VAL HG21 H 1 1.307 0.000 . 2 . . . . 15 VAL HG21 . 17063 1 107 . 1 1 18 18 VAL HG22 H 1 1.307 0.000 . 2 . . . . 15 VAL HG22 . 17063 1 108 . 1 1 18 18 VAL HG23 H 1 1.307 0.000 . 2 . . . . 15 VAL HG23 . 17063 1 109 . 1 1 18 18 VAL N N 15 116.860 0.034 . 1 . . . . 15 VAL N . 17063 1 110 . 1 1 19 19 THR H H 1 8.827 0.006 . 1 . . . . 16 THR H . 17063 1 111 . 1 1 19 19 THR HA H 1 4.701 0.009 . 1 . . . . 16 THR HA . 17063 1 112 . 1 1 19 19 THR HG21 H 1 1.210 0.021 . 1 . . . . 16 THR HG21 . 17063 1 113 . 1 1 19 19 THR HG22 H 1 1.210 0.021 . 1 . . . . 16 THR HG22 . 17063 1 114 . 1 1 19 19 THR HG23 H 1 1.210 0.021 . 1 . . . . 16 THR HG23 . 17063 1 115 . 1 1 19 19 THR N N 15 113.195 0.026 . 1 . . . . 16 THR N . 17063 1 116 . 1 1 20 20 VAL H H 1 8.895 0.004 . 1 . . . . 17 VAL H . 17063 1 117 . 1 1 20 20 VAL HA H 1 3.900 0.023 . 1 . . . . 17 VAL HA . 17063 1 118 . 1 1 20 20 VAL HB H 1 2.025 0.000 . 1 . . . . 17 VAL HB . 17063 1 119 . 1 1 20 20 VAL HG11 H 1 0.970 0.003 . 1 . . . . 17 VAL HG11 . 17063 1 120 . 1 1 20 20 VAL HG12 H 1 0.970 0.003 . 1 . . . . 17 VAL HG12 . 17063 1 121 . 1 1 20 20 VAL HG13 H 1 0.970 0.003 . 1 . . . . 17 VAL HG13 . 17063 1 122 . 1 1 20 20 VAL N N 15 116.341 0.048 . 1 . . . . 17 VAL N . 17063 1 123 . 1 1 21 21 SER H H 1 7.561 0.010 . 1 . . . . 18 SER H . 17063 1 124 . 1 1 21 21 SER HA H 1 4.611 0.015 . 1 . . . . 18 SER HA . 17063 1 125 . 1 1 21 21 SER HB2 H 1 3.813 0.011 . 2 . . . . 18 SER HB2 . 17063 1 126 . 1 1 21 21 SER HB3 H 1 4.074 0.015 . 2 . . . . 18 SER HB3 . 17063 1 127 . 1 1 21 21 SER N N 15 113.199 0.040 . 1 . . . . 18 SER N . 17063 1 128 . 1 1 22 22 GLY H H 1 8.052 0.004 . 1 . . . . 19 GLY H . 17063 1 129 . 1 1 22 22 GLY HA2 H 1 3.877 0.017 . 1 . . . . 19 GLY HA2 . 17063 1 130 . 1 1 22 22 GLY N N 15 108.244 0.020 . 1 . . . . 19 GLY N . 17063 1 131 . 1 1 23 23 HIS H H 1 7.337 0.000 . 1 . . . . 20 HIS H . 17063 1 132 . 1 1 23 23 HIS HA H 1 4.638 0.013 . 1 . . . . 20 HIS HA . 17063 1 133 . 1 1 23 23 HIS HB2 H 1 3.192 0.016 . 2 . . . . 20 HIS HB2 . 17063 1 134 . 1 1 23 23 HIS HB3 H 1 3.282 0.000 . 2 . . . . 20 HIS HB3 . 17063 1 135 . 1 1 23 23 HIS HD1 H 1 6.595 0.014 . 1 . . . . 20 HIS HD1 . 17063 1 136 . 1 1 23 23 HIS N N 15 116.752 0.000 . 1 . . . . 20 HIS N . 17063 1 137 . 1 1 23 23 HIS ND1 N 15 130.465 0.024 . 1 . . . . 20 HIS ND1 . 17063 1 138 . 1 1 24 24 THR H H 1 9.242 0.002 . 1 . . . . 21 THR H . 17063 1 139 . 1 1 24 24 THR HA H 1 4.361 0.010 . 1 . . . . 21 THR HA . 17063 1 140 . 1 1 24 24 THR HB H 1 4.169 0.009 . 1 . . . . 21 THR HB . 17063 1 141 . 1 1 24 24 THR HG21 H 1 1.392 0.011 . 1 . . . . 21 THR HG21 . 17063 1 142 . 1 1 24 24 THR HG22 H 1 1.392 0.011 . 1 . . . . 21 THR HG22 . 17063 1 143 . 1 1 24 24 THR HG23 H 1 1.392 0.011 . 1 . . . . 21 THR HG23 . 17063 1 144 . 1 1 24 24 THR N N 15 119.851 0.077 . 1 . . . . 21 THR N . 17063 1 145 . 1 1 25 25 CYS H H 1 7.904 0.002 . 1 . . . . 22 CYS H . 17063 1 146 . 1 1 25 25 CYS HA H 1 4.921 0.008 . 1 . . . . 22 CYS HA . 17063 1 147 . 1 1 25 25 CYS HB2 H 1 2.707 0.000 . 2 . . . . 22 CYS HB2 . 17063 1 148 . 1 1 25 25 CYS HB3 H 1 3.019 0.000 . 2 . . . . 22 CYS HB3 . 17063 1 149 . 1 1 25 25 CYS N N 15 123.770 0.008 . 1 . . . . 22 CYS N . 17063 1 150 . 1 1 26 26 GLN H H 1 9.501 0.004 . 1 . . . . 23 GLN H . 17063 1 151 . 1 1 26 26 GLN HA H 1 4.041 0.011 . 1 . . . . 23 GLN HA . 17063 1 152 . 1 1 26 26 GLN HB2 H 1 1.097 0.008 . 2 . . . . 23 GLN HB2 . 17063 1 153 . 1 1 26 26 GLN HB3 H 1 1.766 0.000 . 2 . . . . 23 GLN HB3 . 17063 1 154 . 1 1 26 26 GLN HE21 H 1 7.491 0.000 . 1 . . . . 23 GLN HE21 . 17063 1 155 . 1 1 26 26 GLN HG2 H 1 2.532 0.004 . 1 . . . . 23 GLN HG2 . 17063 1 156 . 1 1 26 26 GLN N N 15 127.193 0.034 . 1 . . . . 23 GLN N . 17063 1 157 . 1 1 27 27 HIS H H 1 9.152 0.009 . 1 . . . . 24 HIS H . 17063 1 158 . 1 1 27 27 HIS HA H 1 3.982 0.009 . 1 . . . . 24 HIS HA . 17063 1 159 . 1 1 27 27 HIS HB2 H 1 3.018 0.010 . 1 . . . . 24 HIS HB2 . 17063 1 160 . 1 1 27 27 HIS HD2 H 1 7.181 0.000 . 1 . . . . 24 HIS HD2 . 17063 1 161 . 1 1 27 27 HIS N N 15 127.298 0.017 . 1 . . . . 24 HIS N . 17063 1 162 . 1 1 28 28 TRP H H 1 7.753 0.008 . 1 . . . . 25 TRP H . 17063 1 163 . 1 1 28 28 TRP HB2 H 1 3.118 0.000 . 1 . . . . 25 TRP HB2 . 17063 1 164 . 1 1 28 28 TRP HD1 H 1 6.988 0.004 . 1 . . . . 25 TRP HD1 . 17063 1 165 . 1 1 28 28 TRP HE1 H 1 11.521 0.003 . 1 . . . . 25 TRP HE1 . 17063 1 166 . 1 1 28 28 TRP HZ2 H 1 7.586 0.000 . 1 . . . . 25 TRP HZ2 . 17063 1 167 . 1 1 28 28 TRP N N 15 124.928 0.019 . 1 . . . . 25 TRP N . 17063 1 168 . 1 1 28 28 TRP NE1 N 15 132.106 0.016 . 1 . . . . 25 TRP NE1 . 17063 1 169 . 1 1 29 29 SER H H 1 8.655 0.005 . 1 . . . . 26 SER H . 17063 1 170 . 1 1 29 29 SER HA H 1 4.441 0.016 . 1 . . . . 26 SER HA . 17063 1 171 . 1 1 29 29 SER HB2 H 1 3.994 0.000 . 2 . . . . 26 SER HB2 . 17063 1 172 . 1 1 29 29 SER HB3 H 1 4.243 0.027 . 2 . . . . 26 SER HB3 . 17063 1 173 . 1 1 29 29 SER N N 15 107.828 0.074 . 1 . . . . 26 SER N . 17063 1 174 . 1 1 30 30 ALA H H 1 7.975 0.011 . 1 . . . . 27 ALA H . 17063 1 175 . 1 1 30 30 ALA HA H 1 4.710 0.010 . 1 . . . . 27 ALA HA . 17063 1 176 . 1 1 30 30 ALA HB1 H 1 1.678 0.011 . 1 . . . . 27 ALA HB1 . 17063 1 177 . 1 1 30 30 ALA HB2 H 1 1.678 0.011 . 1 . . . . 27 ALA HB2 . 17063 1 178 . 1 1 30 30 ALA HB3 H 1 1.678 0.011 . 1 . . . . 27 ALA HB3 . 17063 1 179 . 1 1 30 30 ALA N N 15 125.106 0.029 . 1 . . . . 27 ALA N . 17063 1 180 . 1 1 31 31 GLN H H 1 8.517 0.007 . 1 . . . . 28 GLN H . 17063 1 181 . 1 1 31 31 GLN HA H 1 4.477 0.013 . 1 . . . . 28 GLN HA . 17063 1 182 . 1 1 31 31 GLN HB2 H 1 1.129 0.000 . 2 . . . . 28 GLN HB2 . 17063 1 183 . 1 1 31 31 GLN HB3 H 1 1.419 0.009 . 2 . . . . 28 GLN HB3 . 17063 1 184 . 1 1 31 31 GLN HE21 H 1 5.880 0.005 . 1 . . . . 28 GLN HE21 . 17063 1 185 . 1 1 31 31 GLN HE22 H 1 7.433 0.012 . 1 . . . . 28 GLN HE22 . 17063 1 186 . 1 1 31 31 GLN N N 15 117.914 0.015 . 1 . . . . 28 GLN N . 17063 1 187 . 1 1 31 31 GLN NE2 N 15 112.798 0.013 . 1 . . . . 28 GLN NE2 . 17063 1 188 . 1 1 32 32 THR H H 1 6.810 0.007 . 1 . . . . 29 THR H . 17063 1 189 . 1 1 32 32 THR HA H 1 4.342 0.008 . 1 . . . . 29 THR HA . 17063 1 190 . 1 1 32 32 THR HG21 H 1 1.054 0.009 . 1 . . . . 29 THR HG21 . 17063 1 191 . 1 1 32 32 THR HG22 H 1 1.054 0.009 . 1 . . . . 29 THR HG22 . 17063 1 192 . 1 1 32 32 THR HG23 H 1 1.054 0.009 . 1 . . . . 29 THR HG23 . 17063 1 193 . 1 1 32 32 THR N N 15 111.811 0.051 . 1 . . . . 29 THR N . 17063 1 194 . 1 1 33 33 PRO HD2 H 1 3.926 0.000 . 1 . . . . 30 PRO HD2 . 17063 1 195 . 1 1 34 34 HIS H H 1 8.218 0.004 . 1 . . . . 31 HIS H . 17063 1 196 . 1 1 34 34 HIS HA H 1 4.991 0.010 . 1 . . . . 31 HIS HA . 17063 1 197 . 1 1 34 34 HIS HB2 H 1 2.900 0.022 . 1 . . . . 31 HIS HB2 . 17063 1 198 . 1 1 34 34 HIS N N 15 120.911 0.048 . 1 . . . . 31 HIS N . 17063 1 199 . 1 1 35 35 THR H H 1 8.667 0.002 . 1 . . . . 32 THR H . 17063 1 200 . 1 1 35 35 THR HA H 1 4.742 0.018 . 1 . . . . 32 THR HA . 17063 1 201 . 1 1 35 35 THR HB H 1 4.277 0.000 . 1 . . . . 32 THR HB . 17063 1 202 . 1 1 35 35 THR HG21 H 1 1.387 0.001 . 1 . . . . 32 THR HG21 . 17063 1 203 . 1 1 35 35 THR HG22 H 1 1.387 0.001 . 1 . . . . 32 THR HG22 . 17063 1 204 . 1 1 35 35 THR HG23 H 1 1.387 0.001 . 1 . . . . 32 THR HG23 . 17063 1 205 . 1 1 35 35 THR N N 15 117.710 0.025 . 1 . . . . 32 THR N . 17063 1 206 . 1 1 36 36 HIS H H 1 9.589 0.005 . 1 . . . . 33 HIS H . 17063 1 207 . 1 1 36 36 HIS HA H 1 4.812 0.003 . 1 . . . . 33 HIS HA . 17063 1 208 . 1 1 36 36 HIS HB2 H 1 2.751 0.000 . 2 . . . . 33 HIS HB2 . 17063 1 209 . 1 1 36 36 HIS HB3 H 1 3.220 0.000 . 2 . . . . 33 HIS HB3 . 17063 1 210 . 1 1 36 36 HIS HD2 H 1 6.877 0.000 . 1 . . . . 33 HIS HD2 . 17063 1 211 . 1 1 36 36 HIS N N 15 122.301 0.034 . 1 . . . . 33 HIS N . 17063 1 212 . 1 1 37 37 ASN H H 1 8.987 0.008 . 1 . . . . 34 ASN H . 17063 1 213 . 1 1 37 37 ASN HA H 1 4.975 0.000 . 1 . . . . 34 ASN HA . 17063 1 214 . 1 1 37 37 ASN HB2 H 1 2.774 0.000 . 1 . . . . 34 ASN HB2 . 17063 1 215 . 1 1 37 37 ASN N N 15 117.456 0.023 . 1 . . . . 34 ASN N . 17063 1 216 . 1 1 38 38 ARG H H 1 8.460 0.005 . 1 . . . . 35 ARG H . 17063 1 217 . 1 1 38 38 ARG HA H 1 4.155 0.005 . 1 . . . . 35 ARG HA . 17063 1 218 . 1 1 38 38 ARG HB2 H 1 1.871 0.011 . 2 . . . . 35 ARG HB2 . 17063 1 219 . 1 1 38 38 ARG HB3 H 1 2.218 0.015 . 2 . . . . 35 ARG HB3 . 17063 1 220 . 1 1 38 38 ARG HE H 1 7.439 0.000 . 1 . . . . 35 ARG HE . 17063 1 221 . 1 1 38 38 ARG N N 15 120.003 0.020 . 1 . . . . 35 ARG N . 17063 1 222 . 1 1 38 38 ARG NE N 15 85.016 0.000 . 1 . . . . 35 ARG NE . 17063 1 223 . 1 1 39 39 THR H H 1 7.355 0.003 . 1 . . . . 36 THR H . 17063 1 224 . 1 1 39 39 THR HA H 1 4.986 0.011 . 1 . . . . 36 THR HA . 17063 1 225 . 1 1 39 39 THR HG21 H 1 1.081 0.000 . 1 . . . . 36 THR HG21 . 17063 1 226 . 1 1 39 39 THR HG22 H 1 1.081 0.000 . 1 . . . . 36 THR HG22 . 17063 1 227 . 1 1 39 39 THR HG23 H 1 1.081 0.000 . 1 . . . . 36 THR HG23 . 17063 1 228 . 1 1 39 39 THR N N 15 105.291 0.015 . 1 . . . . 36 THR N . 17063 1 229 . 1 1 40 40 PRO HD2 H 1 3.065 0.000 . 1 . . . . 37 PRO HD2 . 17063 1 230 . 1 1 40 40 PRO HG2 H 1 3.278 0.000 . 1 . . . . 37 PRO HG2 . 17063 1 231 . 1 1 41 41 GLU H H 1 8.341 0.003 . 1 . . . . 38 GLU H . 17063 1 232 . 1 1 41 41 GLU HA H 1 3.958 0.009 . 1 . . . . 38 GLU HA . 17063 1 233 . 1 1 41 41 GLU HB2 H 1 1.932 0.002 . 1 . . . . 38 GLU HB2 . 17063 1 234 . 1 1 41 41 GLU HG2 H 1 2.207 0.000 . 2 . . . . 38 GLU HG2 . 17063 1 235 . 1 1 41 41 GLU HG3 H 1 2.439 0.000 . 2 . . . . 38 GLU HG3 . 17063 1 236 . 1 1 41 41 GLU N N 15 113.293 0.018 . 1 . . . . 38 GLU N . 17063 1 237 . 1 1 42 42 ASN H H 1 7.792 0.003 . 1 . . . . 39 ASN H . 17063 1 238 . 1 1 42 42 ASN HA H 1 4.818 0.007 . 1 . . . . 39 ASN HA . 17063 1 239 . 1 1 42 42 ASN HB2 H 1 2.697 0.003 . 2 . . . . 39 ASN HB2 . 17063 1 240 . 1 1 42 42 ASN HB3 H 1 2.803 0.000 . 2 . . . . 39 ASN HB3 . 17063 1 241 . 1 1 42 42 ASN HD21 H 1 6.972 0.005 . 1 . . . . 39 ASN HD21 . 17063 1 242 . 1 1 42 42 ASN HD22 H 1 7.627 0.004 . 1 . . . . 39 ASN HD22 . 17063 1 243 . 1 1 42 42 ASN N N 15 117.447 0.020 . 1 . . . . 39 ASN N . 17063 1 244 . 1 1 42 42 ASN ND2 N 15 110.869 0.052 . 1 . . . . 39 ASN ND2 . 17063 1 245 . 1 1 43 43 PHE H H 1 7.557 0.006 . 1 . . . . 40 PHE H . 17063 1 246 . 1 1 43 43 PHE HA H 1 4.576 0.005 . 1 . . . . 40 PHE HA . 17063 1 247 . 1 1 43 43 PHE HB2 H 1 2.538 0.000 . 2 . . . . 40 PHE HB2 . 17063 1 248 . 1 1 43 43 PHE HB3 H 1 2.948 0.009 . 2 . . . . 40 PHE HB3 . 17063 1 249 . 1 1 43 43 PHE HZ H 1 7.314 0.000 . 1 . . . . 40 PHE HZ . 17063 1 250 . 1 1 43 43 PHE N N 15 116.868 0.057 . 1 . . . . 40 PHE N . 17063 1 251 . 1 1 44 44 PRO HG2 H 1 1.986 0.000 . 1 . . . . 41 PRO HG2 . 17063 1 252 . 1 1 45 45 SER H H 1 8.314 0.011 . 1 . . . . 42 SER H . 17063 1 253 . 1 1 45 45 SER HA H 1 4.610 0.009 . 1 . . . . 42 SER HA . 17063 1 254 . 1 1 45 45 SER HB2 H 1 3.890 0.015 . 2 . . . . 42 SER HB2 . 17063 1 255 . 1 1 45 45 SER HB3 H 1 4.134 0.003 . 2 . . . . 42 SER HB3 . 17063 1 256 . 1 1 45 45 SER N N 15 111.866 0.008 . 1 . . . . 42 SER N . 17063 1 257 . 1 1 46 46 LYS H H 1 7.331 0.005 . 1 . . . . 43 LYS H . 17063 1 258 . 1 1 46 46 LYS HA H 1 4.418 0.008 . 1 . . . . 43 LYS HA . 17063 1 259 . 1 1 46 46 LYS HB2 H 1 1.665 0.002 . 1 . . . . 43 LYS HB2 . 17063 1 260 . 1 1 46 46 LYS N N 15 117.397 0.047 . 1 . . . . 43 LYS N . 17063 1 261 . 1 1 47 47 ASN H H 1 8.023 0.006 . 1 . . . . 44 ASN H . 17063 1 262 . 1 1 47 47 ASN HA H 1 4.142 0.021 . 1 . . . . 44 ASN HA . 17063 1 263 . 1 1 47 47 ASN HB2 H 1 2.682 0.012 . 2 . . . . 44 ASN HB2 . 17063 1 264 . 1 1 47 47 ASN HB3 H 1 2.969 0.014 . 2 . . . . 44 ASN HB3 . 17063 1 265 . 1 1 47 47 ASN HD21 H 1 6.835 0.005 . 1 . . . . 44 ASN HD21 . 17063 1 266 . 1 1 47 47 ASN HD22 H 1 7.861 0.002 . 1 . . . . 44 ASN HD22 . 17063 1 267 . 1 1 47 47 ASN N N 15 114.870 0.019 . 1 . . . . 44 ASN N . 17063 1 268 . 1 1 47 47 ASN ND2 N 15 112.246 0.028 . 1 . . . . 44 ASN ND2 . 17063 1 269 . 1 1 48 48 LEU H H 1 9.096 0.009 . 1 . . . . 45 LEU H . 17063 1 270 . 1 1 48 48 LEU HA H 1 3.470 0.011 . 1 . . . . 45 LEU HA . 17063 1 271 . 1 1 48 48 LEU HB2 H 1 0.475 0.000 . 2 . . . . 45 LEU HB2 . 17063 1 272 . 1 1 48 48 LEU HB3 H 1 1.411 0.005 . 2 . . . . 45 LEU HB3 . 17063 1 273 . 1 1 48 48 LEU HD11 H 1 0.902 0.008 . 1 . . . . 45 LEU HD11 . 17063 1 274 . 1 1 48 48 LEU HD12 H 1 0.902 0.008 . 1 . . . . 45 LEU HD12 . 17063 1 275 . 1 1 48 48 LEU HD13 H 1 0.902 0.008 . 1 . . . . 45 LEU HD13 . 17063 1 276 . 1 1 48 48 LEU N N 15 123.073 0.021 . 1 . . . . 45 LEU N . 17063 1 277 . 1 1 49 49 ASP H H 1 7.523 0.003 . 1 . . . . 46 ASP H . 17063 1 278 . 1 1 49 49 ASP HA H 1 4.573 0.004 . 1 . . . . 46 ASP HA . 17063 1 279 . 1 1 49 49 ASP HB2 H 1 2.423 0.026 . 2 . . . . 46 ASP HB2 . 17063 1 280 . 1 1 49 49 ASP HB3 H 1 2.681 0.007 . 2 . . . . 46 ASP HB3 . 17063 1 281 . 1 1 49 49 ASP N N 15 122.934 0.025 . 1 . . . . 46 ASP N . 17063 1 282 . 1 1 50 50 GLU H H 1 8.803 0.003 . 1 . . . . 47 GLU H . 17063 1 283 . 1 1 50 50 GLU HA H 1 3.716 0.011 . 1 . . . . 47 GLU HA . 17063 1 284 . 1 1 50 50 GLU HB2 H 1 0.613 0.000 . 2 . . . . 47 GLU HB2 . 17063 1 285 . 1 1 50 50 GLU HB3 H 1 1.235 0.000 . 2 . . . . 47 GLU HB3 . 17063 1 286 . 1 1 50 50 GLU HG2 H 1 2.177 0.024 . 2 . . . . 47 GLU HG2 . 17063 1 287 . 1 1 50 50 GLU HG3 H 1 2.199 0.014 . 2 . . . . 47 GLU HG3 . 17063 1 288 . 1 1 50 50 GLU N N 15 115.395 0.016 . 1 . . . . 47 GLU N . 17063 1 289 . 1 1 51 51 ASN H H 1 7.399 0.010 . 1 . . . . 48 ASN H . 17063 1 290 . 1 1 51 51 ASN HA H 1 4.238 0.002 . 1 . . . . 48 ASN HA . 17063 1 291 . 1 1 51 51 ASN HD21 H 1 7.502 0.006 . 1 . . . . 48 ASN HD21 . 17063 1 292 . 1 1 51 51 ASN HD22 H 1 6.930 0.015 . 1 . . . . 48 ASN HD22 . 17063 1 293 . 1 1 51 51 ASN N N 15 122.594 0.015 . 1 . . . . 48 ASN N . 17063 1 294 . 1 1 51 51 ASN ND2 N 15 108.375 0.013 . 1 . . . . 48 ASN ND2 . 17063 1 295 . 1 1 52 52 TYR H H 1 7.548 0.006 . 1 . . . . 49 TYR H . 17063 1 296 . 1 1 52 52 TYR HA H 1 4.852 0.007 . 1 . . . . 49 TYR HA . 17063 1 297 . 1 1 52 52 TYR HB2 H 1 2.782 0.000 . 2 . . . . 49 TYR HB2 . 17063 1 298 . 1 1 52 52 TYR HB3 H 1 3.424 0.021 . 2 . . . . 49 TYR HB3 . 17063 1 299 . 1 1 52 52 TYR HD1 H 1 6.894 0.000 . 3 . . . . 49 TYR HD1 . 17063 1 300 . 1 1 52 52 TYR HD2 H 1 6.894 0.000 . 3 . . . . 49 TYR HD2 . 17063 1 301 . 1 1 52 52 TYR N N 15 114.499 0.041 . 1 . . . . 49 TYR N . 17063 1 302 . 1 1 53 53 CYS H H 1 9.315 0.004 . 1 . . . . 50 CYS H . 17063 1 303 . 1 1 53 53 CYS HA H 1 4.511 0.006 . 1 . . . . 50 CYS HA . 17063 1 304 . 1 1 53 53 CYS HB2 H 1 2.417 0.001 . 1 . . . . 50 CYS HB2 . 17063 1 305 . 1 1 53 53 CYS N N 15 118.751 0.038 . 1 . . . . 50 CYS N . 17063 1 306 . 1 1 54 54 ARG H H 1 9.068 0.007 . 1 . . . . 51 ARG H . 17063 1 307 . 1 1 54 54 ARG HA H 1 4.972 0.025 . 1 . . . . 51 ARG HA . 17063 1 308 . 1 1 54 54 ARG HB2 H 1 1.470 0.015 . 1 . . . . 51 ARG HB2 . 17063 1 309 . 1 1 54 54 ARG HE H 1 7.877 0.000 . 1 . . . . 51 ARG HE . 17063 1 310 . 1 1 54 54 ARG N N 15 123.103 0.037 . 1 . . . . 51 ARG N . 17063 1 311 . 1 1 54 54 ARG NE N 15 85.456 0.000 . 1 . . . . 51 ARG NE . 17063 1 312 . 1 1 55 55 ASN H H 1 8.637 0.007 . 1 . . . . 52 ASN H . 17063 1 313 . 1 1 55 55 ASN HA H 1 5.384 0.002 . 1 . . . . 52 ASN HA . 17063 1 314 . 1 1 55 55 ASN HB2 H 1 2.002 0.008 . 2 . . . . 52 ASN HB2 . 17063 1 315 . 1 1 55 55 ASN HB3 H 1 2.797 0.010 . 2 . . . . 52 ASN HB3 . 17063 1 316 . 1 1 55 55 ASN N N 15 113.303 0.018 . 1 . . . . 52 ASN N . 17063 1 317 . 1 1 57 57 ASP H H 1 8.761 0.004 . 1 . . . . 54 ASP H . 17063 1 318 . 1 1 57 57 ASP HA H 1 4.621 0.000 . 1 . . . . 54 ASP HA . 17063 1 319 . 1 1 57 57 ASP N N 15 117.122 0.056 . 1 . . . . 54 ASP N . 17063 1 320 . 1 1 58 58 GLY H H 1 8.102 0.009 . 1 . . . . 55 GLY H . 17063 1 321 . 1 1 58 58 GLY HA2 H 1 3.498 0.008 . 2 . . . . 55 GLY HA2 . 17063 1 322 . 1 1 58 58 GLY HA3 H 1 4.125 0.013 . 2 . . . . 55 GLY HA3 . 17063 1 323 . 1 1 58 58 GLY N N 15 109.049 0.010 . 1 . . . . 55 GLY N . 17063 1 324 . 1 1 59 59 ASP H H 1 8.792 0.009 . 1 . . . . 56 ASP H . 17063 1 325 . 1 1 59 59 ASP HA H 1 4.707 0.005 . 1 . . . . 56 ASP HA . 17063 1 326 . 1 1 59 59 ASP HB2 H 1 2.326 0.000 . 2 . . . . 56 ASP HB2 . 17063 1 327 . 1 1 59 59 ASP HB3 H 1 2.660 0.007 . 2 . . . . 56 ASP HB3 . 17063 1 328 . 1 1 59 59 ASP N N 15 124.889 0.036 . 1 . . . . 56 ASP N . 17063 1 329 . 1 1 60 60 ARG H H 1 8.028 0.010 . 1 . . . . 57 ARG H . 17063 1 330 . 1 1 60 60 ARG HA H 1 4.522 0.016 . 1 . . . . 57 ARG HA . 17063 1 331 . 1 1 60 60 ARG HB2 H 1 2.670 0.000 . 1 . . . . 57 ARG HB2 . 17063 1 332 . 1 1 60 60 ARG HD3 H 1 3.063 0.011 . 1 . . . . 57 ARG HD3 . 17063 1 333 . 1 1 60 60 ARG HE H 1 7.009 0.002 . 1 . . . . 57 ARG HE . 17063 1 334 . 1 1 60 60 ARG HG2 H 1 1.706 0.019 . 1 . . . . 57 ARG HG2 . 17063 1 335 . 1 1 60 60 ARG HG3 H 1 1.718 0.000 . 1 . . . . 57 ARG HG3 . 17063 1 336 . 1 1 60 60 ARG HH21 H 1 6.914 0.002 . 1 . . . . 57 ARG HH21 . 17063 1 337 . 1 1 60 60 ARG N N 15 117.096 0.033 . 1 . . . . 57 ARG N . 17063 1 338 . 1 1 60 60 ARG NE N 15 83.829 0.009 . 1 . . . . 57 ARG NE . 17063 1 339 . 1 1 61 61 ALA H H 1 7.709 0.006 . 1 . . . . 58 ALA H . 17063 1 340 . 1 1 61 61 ALA HA H 1 4.774 0.008 . 1 . . . . 58 ALA HA . 17063 1 341 . 1 1 61 61 ALA HB1 H 1 1.242 0.011 . 1 . . . . 58 ALA HB1 . 17063 1 342 . 1 1 61 61 ALA HB2 H 1 1.242 0.011 . 1 . . . . 58 ALA HB2 . 17063 1 343 . 1 1 61 61 ALA HB3 H 1 1.242 0.011 . 1 . . . . 58 ALA HB3 . 17063 1 344 . 1 1 61 61 ALA N N 15 118.869 0.012 . 1 . . . . 58 ALA N . 17063 1 345 . 1 1 62 62 PRO HA H 1 4.311 0.008 . 1 . . . . 59 PRO HA . 17063 1 346 . 1 1 62 62 PRO HB2 H 1 1.839 0.000 . 1 . . . . 59 PRO HB2 . 17063 1 347 . 1 1 63 63 TRP H H 1 9.023 0.005 . 1 . . . . 60 TRP H . 17063 1 348 . 1 1 63 63 TRP HA H 1 5.554 0.012 . 1 . . . . 60 TRP HA . 17063 1 349 . 1 1 63 63 TRP HB3 H 1 3.481 0.000 . 1 . . . . 60 TRP HB3 . 17063 1 350 . 1 1 63 63 TRP HD1 H 1 7.815 0.000 . 1 . . . . 60 TRP HD1 . 17063 1 351 . 1 1 63 63 TRP HE1 H 1 10.641 0.001 . 1 . . . . 60 TRP HE1 . 17063 1 352 . 1 1 63 63 TRP HE3 H 1 7.052 0.000 . 1 . . . . 60 TRP HE3 . 17063 1 353 . 1 1 63 63 TRP N N 15 121.494 0.018 . 1 . . . . 60 TRP N . 17063 1 354 . 1 1 63 63 TRP NE1 N 15 130.176 0.004 . 1 . . . . 60 TRP NE1 . 17063 1 355 . 1 1 64 64 CYS H H 1 8.599 0.003 . 1 . . . . 61 CYS H . 17063 1 356 . 1 1 64 64 CYS HA H 1 4.424 0.016 . 1 . . . . 61 CYS HA . 17063 1 357 . 1 1 64 64 CYS N N 15 108.754 0.016 . 1 . . . . 61 CYS N . 17063 1 358 . 1 1 65 65 HIS H H 1 7.537 0.004 . 1 . . . . 62 HIS H . 17063 1 359 . 1 1 65 65 HIS HA H 1 5.640 0.028 . 1 . . . . 62 HIS HA . 17063 1 360 . 1 1 65 65 HIS HB2 H 1 2.363 0.000 . 2 . . . . 62 HIS HB2 . 17063 1 361 . 1 1 65 65 HIS HB3 H 1 3.102 0.009 . 2 . . . . 62 HIS HB3 . 17063 1 362 . 1 1 65 65 HIS N N 15 119.053 0.058 . 1 . . . . 62 HIS N . 17063 1 363 . 1 1 66 66 THR H H 1 8.106 0.004 . 1 . . . . 63 THR H . 17063 1 364 . 1 1 66 66 THR HA H 1 5.607 0.002 . 1 . . . . 63 THR HA . 17063 1 365 . 1 1 66 66 THR HB H 1 4.347 0.015 . 1 . . . . 63 THR HB . 17063 1 366 . 1 1 66 66 THR HG21 H 1 1.163 0.017 . 1 . . . . 63 THR HG21 . 17063 1 367 . 1 1 66 66 THR HG22 H 1 1.163 0.017 . 1 . . . . 63 THR HG22 . 17063 1 368 . 1 1 66 66 THR HG23 H 1 1.163 0.017 . 1 . . . . 63 THR HG23 . 17063 1 369 . 1 1 66 66 THR N N 15 112.204 0.030 . 1 . . . . 63 THR N . 17063 1 370 . 1 1 67 67 THR H H 1 8.360 0.003 . 1 . . . . 64 THR H . 17063 1 371 . 1 1 67 67 THR HA H 1 4.019 0.015 . 1 . . . . 64 THR HA . 17063 1 372 . 1 1 67 67 THR HG21 H 1 1.119 0.000 . 1 . . . . 64 THR HG21 . 17063 1 373 . 1 1 67 67 THR HG22 H 1 1.119 0.000 . 1 . . . . 64 THR HG22 . 17063 1 374 . 1 1 67 67 THR HG23 H 1 1.119 0.000 . 1 . . . . 64 THR HG23 . 17063 1 375 . 1 1 67 67 THR N N 15 104.568 0.027 . 1 . . . . 64 THR N . 17063 1 376 . 1 1 68 68 ASN H H 1 9.107 0.010 . 1 . . . . 65 ASN H . 17063 1 377 . 1 1 68 68 ASN HB2 H 1 2.011 0.016 . 2 . . . . 65 ASN HB2 . 17063 1 378 . 1 1 68 68 ASN HB3 H 1 2.323 0.015 . 2 . . . . 65 ASN HB3 . 17063 1 379 . 1 1 68 68 ASN N N 15 123.985 0.021 . 1 . . . . 65 ASN N . 17063 1 380 . 1 1 69 69 SER H H 1 8.713 0.007 . 1 . . . . 66 SER H . 17063 1 381 . 1 1 69 69 SER HA H 1 4.743 0.012 . 1 . . . . 66 SER HA . 17063 1 382 . 1 1 69 69 SER HB2 H 1 3.979 0.004 . 1 . . . . 66 SER HB2 . 17063 1 383 . 1 1 69 69 SER N N 15 117.675 0.010 . 1 . . . . 66 SER N . 17063 1 384 . 1 1 70 70 GLN H H 1 8.882 0.010 . 1 . . . . 67 GLN H . 17063 1 385 . 1 1 70 70 GLN HA H 1 4.350 0.012 . 1 . . . . 67 GLN HA . 17063 1 386 . 1 1 70 70 GLN HB2 H 1 1.976 0.008 . 2 . . . . 67 GLN HB2 . 17063 1 387 . 1 1 70 70 GLN HB3 H 1 2.271 0.015 . 2 . . . . 67 GLN HB3 . 17063 1 388 . 1 1 70 70 GLN HE21 H 1 6.661 0.003 . 1 . . . . 67 GLN HE21 . 17063 1 389 . 1 1 70 70 GLN HE22 H 1 7.116 0.003 . 1 . . . . 67 GLN HE22 . 17063 1 390 . 1 1 70 70 GLN N N 15 118.159 0.015 . 1 . . . . 67 GLN N . 17063 1 391 . 1 1 70 70 GLN NE2 N 15 109.709 0.016 . 1 . . . . 67 GLN NE2 . 17063 1 392 . 1 1 71 71 VAL H H 1 7.578 0.007 . 1 . . . . 68 VAL H . 17063 1 393 . 1 1 71 71 VAL HA H 1 4.034 0.011 . 1 . . . . 68 VAL HA . 17063 1 394 . 1 1 71 71 VAL HG11 H 1 0.459 0.016 . 2 . . . . 68 VAL HG11 . 17063 1 395 . 1 1 71 71 VAL HG12 H 1 0.459 0.016 . 2 . . . . 68 VAL HG12 . 17063 1 396 . 1 1 71 71 VAL HG13 H 1 0.459 0.016 . 2 . . . . 68 VAL HG13 . 17063 1 397 . 1 1 71 71 VAL HG21 H 1 1.540 0.007 . 2 . . . . 68 VAL HG21 . 17063 1 398 . 1 1 71 71 VAL HG22 H 1 1.540 0.007 . 2 . . . . 68 VAL HG22 . 17063 1 399 . 1 1 71 71 VAL HG23 H 1 1.540 0.007 . 2 . . . . 68 VAL HG23 . 17063 1 400 . 1 1 71 71 VAL N N 15 120.523 0.013 . 1 . . . . 68 VAL N . 17063 1 401 . 1 1 72 72 ARG H H 1 8.594 0.001 . 1 . . . . 69 ARG H . 17063 1 402 . 1 1 72 72 ARG HD3 H 1 3.093 0.004 . 1 . . . . 69 ARG HD3 . 17063 1 403 . 1 1 72 72 ARG HE H 1 7.147 0.017 . 1 . . . . 69 ARG HE . 17063 1 404 . 1 1 72 72 ARG N N 15 128.233 0.019 . 1 . . . . 69 ARG N . 17063 1 405 . 1 1 72 72 ARG NE N 15 84.440 0.000 . 1 . . . . 69 ARG NE . 17063 1 406 . 1 1 73 73 TRP H H 1 7.337 0.017 . 1 . . . . 70 TRP H . 17063 1 407 . 1 1 73 73 TRP HA H 1 5.288 0.007 . 1 . . . . 70 TRP HA . 17063 1 408 . 1 1 73 73 TRP HB2 H 1 2.827 0.000 . 1 . . . . 70 TRP HB2 . 17063 1 409 . 1 1 73 73 TRP HB3 H 1 3.132 0.000 . 1 . . . . 70 TRP HB3 . 17063 1 410 . 1 1 73 73 TRP HD1 H 1 6.647 0.005 . 1 . . . . 70 TRP HD1 . 17063 1 411 . 1 1 73 73 TRP HE1 H 1 9.667 0.006 . 1 . . . . 70 TRP HE1 . 17063 1 412 . 1 1 73 73 TRP HE3 H 1 6.690 0.000 . 1 . . . . 70 TRP HE3 . 17063 1 413 . 1 1 73 73 TRP N N 15 109.592 0.057 . 1 . . . . 70 TRP N . 17063 1 414 . 1 1 73 73 TRP NE1 N 15 128.498 0.008 . 1 . . . . 70 TRP NE1 . 17063 1 415 . 1 1 74 74 GLU H H 1 8.504 0.003 . 1 . . . . 71 GLU H . 17063 1 416 . 1 1 74 74 GLU HA H 1 3.620 0.007 . 1 . . . . 71 GLU HA . 17063 1 417 . 1 1 74 74 GLU HB2 H 1 1.743 0.017 . 2 . . . . 71 GLU HB2 . 17063 1 418 . 1 1 74 74 GLU HB3 H 1 2.172 0.000 . 2 . . . . 71 GLU HB3 . 17063 1 419 . 1 1 74 74 GLU N N 15 117.394 0.034 . 1 . . . . 71 GLU N . 17063 1 420 . 1 1 75 75 TYR H H 1 7.761 0.005 . 1 . . . . 72 TYR H . 17063 1 421 . 1 1 75 75 TYR HA H 1 5.012 0.019 . 1 . . . . 72 TYR HA . 17063 1 422 . 1 1 75 75 TYR HB2 H 1 2.631 0.008 . 2 . . . . 72 TYR HB2 . 17063 1 423 . 1 1 75 75 TYR HB3 H 1 3.358 0.018 . 2 . . . . 72 TYR HB3 . 17063 1 424 . 1 1 75 75 TYR N N 15 116.990 0.018 . 1 . . . . 72 TYR N . 17063 1 425 . 1 1 76 76 CYS H H 1 8.642 0.006 . 1 . . . . 73 CYS H . 17063 1 426 . 1 1 76 76 CYS HA H 1 4.841 0.011 . 1 . . . . 73 CYS HA . 17063 1 427 . 1 1 76 76 CYS HB2 H 1 3.045 0.017 . 1 . . . . 73 CYS HB2 . 17063 1 428 . 1 1 76 76 CYS N N 15 116.490 0.012 . 1 . . . . 73 CYS N . 17063 1 429 . 1 1 77 77 LYS H H 1 9.484 0.003 . 1 . . . . 74 LYS H . 17063 1 430 . 1 1 77 77 LYS HA H 1 4.453 0.008 . 1 . . . . 74 LYS HA . 17063 1 431 . 1 1 77 77 LYS HB2 H 1 1.379 0.000 . 2 . . . . 74 LYS HB2 . 17063 1 432 . 1 1 77 77 LYS HB3 H 1 1.859 0.006 . 2 . . . . 74 LYS HB3 . 17063 1 433 . 1 1 77 77 LYS N N 15 126.319 0.010 . 1 . . . . 74 LYS N . 17063 1 434 . 1 1 78 78 ILE H H 1 8.356 0.006 . 1 . . . . 75 ILE H . 17063 1 435 . 1 1 78 78 ILE HA H 1 4.482 0.005 . 1 . . . . 75 ILE HA . 17063 1 436 . 1 1 78 78 ILE HB H 1 1.514 0.015 . 1 . . . . 75 ILE HB . 17063 1 437 . 1 1 78 78 ILE HG12 H 1 0.834 0.000 . 2 . . . . 75 ILE HG12 . 17063 1 438 . 1 1 78 78 ILE HG13 H 1 1.028 0.000 . 2 . . . . 75 ILE HG13 . 17063 1 439 . 1 1 78 78 ILE HG21 H 1 0.614 0.007 . 1 . . . . 75 ILE HG21 . 17063 1 440 . 1 1 78 78 ILE HG22 H 1 0.614 0.007 . 1 . . . . 75 ILE HG22 . 17063 1 441 . 1 1 78 78 ILE HG23 H 1 0.614 0.007 . 1 . . . . 75 ILE HG23 . 17063 1 442 . 1 1 78 78 ILE N N 15 128.890 0.007 . 1 . . . . 75 ILE N . 17063 1 443 . 1 1 79 79 PRO HA H 1 3.987 0.000 . 1 . . . . 76 PRO HA . 17063 1 444 . 1 1 80 80 SER H H 1 8.830 0.004 . 1 . . . . 77 SER H . 17063 1 445 . 1 1 80 80 SER HA H 1 4.710 0.022 . 1 . . . . 77 SER HA . 17063 1 446 . 1 1 80 80 SER HB2 H 1 2.659 0.004 . 2 . . . . 77 SER HB2 . 17063 1 447 . 1 1 80 80 SER HB3 H 1 3.374 0.000 . 2 . . . . 77 SER HB3 . 17063 1 448 . 1 1 80 80 SER N N 15 122.832 0.060 . 1 . . . . 77 SER N . 17063 1 449 . 1 1 81 81 CYS H H 1 8.647 0.005 . 1 . . . . 78 CYS H . 17063 1 450 . 1 1 81 81 CYS HA H 1 4.672 0.011 . 1 . . . . 78 CYS HA . 17063 1 451 . 1 1 81 81 CYS HB2 H 1 2.617 0.018 . 2 . . . . 78 CYS HB2 . 17063 1 452 . 1 1 81 81 CYS HB3 H 1 2.751 0.006 . 2 . . . . 78 CYS HB3 . 17063 1 453 . 1 1 81 81 CYS N N 15 121.149 0.011 . 1 . . . . 78 CYS N . 17063 1 454 . 1 1 82 82 ASP H H 1 7.774 0.007 . 1 . . . . 79 ASP H . 17063 1 455 . 1 1 82 82 ASP HA H 1 4.231 0.009 . 1 . . . . 79 ASP HA . 17063 1 456 . 1 1 82 82 ASP HB2 H 1 3.847 0.005 . 1 . . . . 79 ASP HB2 . 17063 1 457 . 1 1 82 82 ASP N N 15 120.217 0.030 . 1 . . . . 79 ASP N . 17063 1 stop_ save_ save_Chemical_shifts_at_pH*_7.0 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Chemical_shifts_at_pH*_7.0 _Assigned_chem_shift_list.Entry_ID 17063 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Titrations _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 8 '2D 1H-15N HSQC' . . . 17063 2 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 2 2 TYR H H 1 8.209 0.000 . 1 . . . . -2 TYR H . 17063 2 2 . 1 1 2 2 TYR N N 15 121.737 0.000 . 1 . . . . -2 TYR N . 17063 2 3 . 1 1 3 3 GLN H H 1 9.012 0.000 . 1 . . . . -1 GLN H . 17063 2 4 . 1 1 3 3 GLN HE21 H 1 6.653 0.000 . 1 . . . . -1 GLN HE21 . 17063 2 5 . 1 1 3 3 GLN HE22 H 1 7.320 0.000 . 1 . . . . -1 GLN HE22 . 17063 2 6 . 1 1 3 3 GLN N N 15 120.541 0.000 . 1 . . . . -1 GLN N . 17063 2 7 . 1 1 3 3 GLN NE2 N 15 112.054 0.000 . 1 . . . . -1 GLN NE2 . 17063 2 8 . 1 1 4 4 CYS H H 1 7.933 0.000 . 1 . . . . 1 CYS H . 17063 2 9 . 1 1 4 4 CYS N N 15 115.863 0.000 . 1 . . . . 1 CYS N . 17063 2 10 . 1 1 5 5 LEU H H 1 9.305 0.000 . 1 . . . . 2 LEU H . 17063 2 11 . 1 1 5 5 LEU N N 15 121.595 0.000 . 1 . . . . 2 LEU N . 17063 2 12 . 1 1 6 6 LYS H H 1 9.100 0.000 . 1 . . . . 3 LYS H . 17063 2 13 . 1 1 6 6 LYS N N 15 131.009 0.000 . 1 . . . . 3 LYS N . 17063 2 14 . 1 1 8 8 THR H H 1 8.788 0.000 . 1 . . . . 5 THR H . 17063 2 15 . 1 1 8 8 THR N N 15 115.949 0.000 . 1 . . . . 5 THR N . 17063 2 16 . 1 1 9 9 GLY H H 1 8.694 0.000 . 1 . . . . 6 GLY H . 17063 2 17 . 1 1 9 9 GLY N N 15 107.655 0.000 . 1 . . . . 6 GLY N . 17063 2 18 . 1 1 10 10 GLU H H 1 8.670 0.000 . 1 . . . . 7 GLU H . 17063 2 19 . 1 1 10 10 GLU N N 15 122.889 0.000 . 1 . . . . 7 GLU N . 17063 2 20 . 1 1 11 11 ASN HD21 H 1 7.620 0.000 . 1 . . . . 8 ASN HD21 . 17063 2 21 . 1 1 11 11 ASN HD22 H 1 6.459 0.000 . 1 . . . . 8 ASN HD22 . 17063 2 22 . 1 1 11 11 ASN ND2 N 15 111.621 0.000 . 1 . . . . 8 ASN ND2 . 17063 2 23 . 1 1 12 12 TYR H H 1 7.522 0.000 . 1 . . . . 9 TYR H . 17063 2 24 . 1 1 12 12 TYR N N 15 119.805 0.000 . 1 . . . . 9 TYR N . 17063 2 25 . 1 1 13 13 ARG H H 1 8.647 0.000 . 1 . . . . 10 ARG H . 17063 2 26 . 1 1 13 13 ARG N N 15 128.863 0.000 . 1 . . . . 10 ARG N . 17063 2 27 . 1 1 15 15 ASN H H 1 7.939 0.000 . 1 . . . . 12 ASN H . 17063 2 28 . 1 1 15 15 ASN HD21 H 1 7.854 0.000 . 1 . . . . 12 ASN HD21 . 17063 2 29 . 1 1 15 15 ASN HD22 H 1 7.065 0.000 . 1 . . . . 12 ASN HD22 . 17063 2 30 . 1 1 15 15 ASN N N 15 114.379 0.000 . 1 . . . . 12 ASN N . 17063 2 31 . 1 1 15 15 ASN ND2 N 15 111.005 0.000 . 1 . . . . 12 ASN ND2 . 17063 2 32 . 1 1 16 16 VAL H H 1 7.476 0.000 . 1 . . . . 13 VAL H . 17063 2 33 . 1 1 16 16 VAL N N 15 121.333 0.000 . 1 . . . . 13 VAL N . 17063 2 34 . 1 1 17 17 ALA H H 1 8.661 0.000 . 1 . . . . 14 ALA H . 17063 2 35 . 1 1 17 17 ALA N N 15 132.059 0.000 . 1 . . . . 14 ALA N . 17063 2 36 . 1 1 18 18 VAL H H 1 7.370 0.000 . 1 . . . . 15 VAL H . 17063 2 37 . 1 1 18 18 VAL N N 15 117.174 0.000 . 1 . . . . 15 VAL N . 17063 2 38 . 1 1 19 19 THR H H 1 8.872 0.000 . 1 . . . . 16 THR H . 17063 2 39 . 1 1 19 19 THR N N 15 113.673 0.000 . 1 . . . . 16 THR N . 17063 2 40 . 1 1 20 20 VAL H H 1 8.863 0.000 . 1 . . . . 17 VAL H . 17063 2 41 . 1 1 20 20 VAL N N 15 117.102 0.000 . 1 . . . . 17 VAL N . 17063 2 42 . 1 1 21 21 SER H H 1 7.914 0.000 . 1 . . . . 18 SER H . 17063 2 43 . 1 1 21 21 SER N N 15 113.771 0.000 . 1 . . . . 18 SER N . 17063 2 44 . 1 1 23 23 HIS H H 1 7.215 0.000 . 1 . . . . 20 HIS H . 17063 2 45 . 1 1 23 23 HIS N N 15 118.329 0.000 . 1 . . . . 20 HIS N . 17063 2 46 . 1 1 24 24 THR H H 1 9.222 0.000 . 1 . . . . 21 THR H . 17063 2 47 . 1 1 24 24 THR N N 15 119.554 0.000 . 1 . . . . 21 THR N . 17063 2 48 . 1 1 25 25 CYS H H 1 7.929 0.000 . 1 . . . . 22 CYS H . 17063 2 49 . 1 1 25 25 CYS N N 15 123.964 0.000 . 1 . . . . 22 CYS N . 17063 2 50 . 1 1 26 26 GLN H H 1 9.549 0.000 . 1 . . . . 23 GLN H . 17063 2 51 . 1 1 26 26 GLN N N 15 127.401 0.000 . 1 . . . . 23 GLN N . 17063 2 52 . 1 1 27 27 HIS H H 1 8.992 0.000 . 1 . . . . 24 HIS H . 17063 2 53 . 1 1 27 27 HIS N N 15 128.215 0.000 . 1 . . . . 24 HIS N . 17063 2 54 . 1 1 28 28 TRP H H 1 7.721 0.000 . 1 . . . . 25 TRP H . 17063 2 55 . 1 1 28 28 TRP HE1 H 1 11.505 0.000 . 1 . . . . 25 TRP HE1 . 17063 2 56 . 1 1 28 28 TRP N N 15 124.490 0.000 . 1 . . . . 25 TRP N . 17063 2 57 . 1 1 28 28 TRP NE1 N 15 131.967 0.000 . 1 . . . . 25 TRP NE1 . 17063 2 58 . 1 1 29 29 SER H H 1 8.632 0.000 . 1 . . . . 26 SER H . 17063 2 59 . 1 1 29 29 SER N N 15 107.563 0.000 . 1 . . . . 26 SER N . 17063 2 60 . 1 1 30 30 ALA H H 1 8.060 0.000 . 1 . . . . 27 ALA H . 17063 2 61 . 1 1 30 30 ALA N N 15 125.370 0.000 . 1 . . . . 27 ALA N . 17063 2 62 . 1 1 31 31 GLN H H 1 8.475 0.000 . 1 . . . . 28 GLN H . 17063 2 63 . 1 1 31 31 GLN HE21 H 1 5.839 0.000 . 1 . . . . 28 GLN HE21 . 17063 2 64 . 1 1 31 31 GLN HE22 H 1 7.419 0.000 . 1 . . . . 28 GLN HE22 . 17063 2 65 . 1 1 31 31 GLN N N 15 117.754 0.000 . 1 . . . . 28 GLN N . 17063 2 66 . 1 1 31 31 GLN NE2 N 15 112.908 0.000 . 1 . . . . 28 GLN NE2 . 17063 2 67 . 1 1 32 32 THR H H 1 6.811 0.000 . 1 . . . . 29 THR H . 17063 2 68 . 1 1 32 32 THR N N 15 111.732 0.000 . 1 . . . . 29 THR N . 17063 2 69 . 1 1 34 34 HIS H H 1 8.335 0.000 . 1 . . . . 31 HIS H . 17063 2 70 . 1 1 34 34 HIS N N 15 122.035 0.000 . 1 . . . . 31 HIS N . 17063 2 71 . 1 1 35 35 THR H H 1 8.666 0.000 . 1 . . . . 32 THR H . 17063 2 72 . 1 1 35 35 THR N N 15 117.015 0.000 . 1 . . . . 32 THR N . 17063 2 73 . 1 1 36 36 HIS H H 1 9.596 0.000 . 1 . . . . 33 HIS H . 17063 2 74 . 1 1 36 36 HIS N N 15 122.783 0.000 . 1 . . . . 33 HIS N . 17063 2 75 . 1 1 37 37 ASN H H 1 9.043 0.000 . 1 . . . . 34 ASN H . 17063 2 76 . 1 1 37 37 ASN N N 15 117.546 0.000 . 1 . . . . 34 ASN N . 17063 2 77 . 1 1 38 38 ARG H H 1 8.467 0.000 . 1 . . . . 35 ARG H . 17063 2 78 . 1 1 38 38 ARG HE H 1 7.454 0.000 . 1 . . . . 35 ARG HE . 17063 2 79 . 1 1 38 38 ARG N N 15 119.607 0.000 . 1 . . . . 35 ARG N . 17063 2 80 . 1 1 38 38 ARG NE N 15 85.132 0.000 . 1 . . . . 35 ARG NE . 17063 2 81 . 1 1 39 39 THR H H 1 7.347 0.000 . 1 . . . . 36 THR H . 17063 2 82 . 1 1 39 39 THR N N 15 104.609 0.000 . 1 . . . . 36 THR N . 17063 2 83 . 1 1 41 41 GLU H H 1 8.347 0.000 . 1 . . . . 38 GLU H . 17063 2 84 . 1 1 41 41 GLU N N 15 113.200 0.000 . 1 . . . . 38 GLU N . 17063 2 85 . 1 1 42 42 ASN H H 1 7.796 0.000 . 1 . . . . 39 ASN H . 17063 2 86 . 1 1 42 42 ASN HD21 H 1 6.975 0.000 . 1 . . . . 39 ASN HD21 . 17063 2 87 . 1 1 42 42 ASN HD22 H 1 7.624 0.000 . 1 . . . . 39 ASN HD22 . 17063 2 88 . 1 1 42 42 ASN N N 15 117.592 0.000 . 1 . . . . 39 ASN N . 17063 2 89 . 1 1 42 42 ASN ND2 N 15 110.830 0.000 . 1 . . . . 39 ASN ND2 . 17063 2 90 . 1 1 43 43 PHE H H 1 7.572 0.000 . 1 . . . . 40 PHE H . 17063 2 91 . 1 1 43 43 PHE N N 15 116.920 0.000 . 1 . . . . 40 PHE N . 17063 2 92 . 1 1 45 45 SER H H 1 8.329 0.000 . 1 . . . . 42 SER H . 17063 2 93 . 1 1 45 45 SER N N 15 111.888 0.000 . 1 . . . . 42 SER N . 17063 2 94 . 1 1 46 46 LYS H H 1 7.328 0.000 . 1 . . . . 43 LYS H . 17063 2 95 . 1 1 46 46 LYS N N 15 117.327 0.000 . 1 . . . . 43 LYS N . 17063 2 96 . 1 1 47 47 ASN H H 1 8.068 0.000 . 1 . . . . 44 ASN H . 17063 2 97 . 1 1 47 47 ASN HD22 H 1 7.872 0.000 . 1 . . . . 44 ASN HD22 . 17063 2 98 . 1 1 47 47 ASN N N 15 114.844 0.000 . 1 . . . . 44 ASN N . 17063 2 99 . 1 1 47 47 ASN ND2 N 15 112.367 0.000 . 1 . . . . 44 ASN ND2 . 17063 2 100 . 1 1 48 48 LEU H H 1 9.077 0.000 . 1 . . . . 45 LEU H . 17063 2 101 . 1 1 48 48 LEU N N 15 123.098 0.000 . 1 . . . . 45 LEU N . 17063 2 102 . 1 1 49 49 ASP H H 1 7.540 0.000 . 1 . . . . 46 ASP H . 17063 2 103 . 1 1 49 49 ASP N N 15 123.107 0.000 . 1 . . . . 46 ASP N . 17063 2 104 . 1 1 50 50 GLU H H 1 8.756 0.000 . 1 . . . . 47 GLU H . 17063 2 105 . 1 1 50 50 GLU N N 15 115.304 0.000 . 1 . . . . 47 GLU N . 17063 2 106 . 1 1 51 51 ASN H H 1 7.389 0.000 . 1 . . . . 48 ASN H . 17063 2 107 . 1 1 51 51 ASN HD21 H 1 7.531 0.000 . 1 . . . . 48 ASN HD21 . 17063 2 108 . 1 1 51 51 ASN HD22 H 1 6.909 0.000 . 1 . . . . 48 ASN HD22 . 17063 2 109 . 1 1 51 51 ASN N N 15 122.429 0.000 . 1 . . . . 48 ASN N . 17063 2 110 . 1 1 51 51 ASN ND2 N 15 108.274 0.000 . 1 . . . . 48 ASN ND2 . 17063 2 111 . 1 1 52 52 TYR H H 1 7.504 0.000 . 1 . . . . 49 TYR H . 17063 2 112 . 1 1 52 52 TYR N N 15 114.327 0.000 . 1 . . . . 49 TYR N . 17063 2 113 . 1 1 53 53 CYS H H 1 9.323 0.000 . 1 . . . . 50 CYS H . 17063 2 114 . 1 1 53 53 CYS N N 15 118.663 0.000 . 1 . . . . 50 CYS N . 17063 2 115 . 1 1 54 54 ARG H H 1 9.076 0.000 . 1 . . . . 51 ARG H . 17063 2 116 . 1 1 54 54 ARG HE H 1 7.888 0.000 . 1 . . . . 51 ARG HE . 17063 2 117 . 1 1 54 54 ARG N N 15 123.101 0.000 . 1 . . . . 51 ARG N . 17063 2 118 . 1 1 54 54 ARG NE N 15 85.440 0.000 . 1 . . . . 51 ARG NE . 17063 2 119 . 1 1 55 55 ASN H H 1 8.603 0.000 . 1 . . . . 52 ASN H . 17063 2 120 . 1 1 55 55 ASN N N 15 113.259 0.000 . 1 . . . . 52 ASN N . 17063 2 121 . 1 1 57 57 ASP H H 1 8.793 0.000 . 1 . . . . 54 ASP H . 17063 2 122 . 1 1 57 57 ASP N N 15 117.132 0.000 . 1 . . . . 54 ASP N . 17063 2 123 . 1 1 58 58 GLY H H 1 8.084 0.000 . 1 . . . . 55 GLY H . 17063 2 124 . 1 1 58 58 GLY N N 15 108.381 0.000 . 1 . . . . 55 GLY N . 17063 2 125 . 1 1 59 59 ASP H H 1 8.938 0.000 . 1 . . . . 56 ASP H . 17063 2 126 . 1 1 59 59 ASP N N 15 125.523 0.000 . 1 . . . . 56 ASP N . 17063 2 127 . 1 1 60 60 ARG H H 1 7.976 0.000 . 1 . . . . 57 ARG H . 17063 2 128 . 1 1 60 60 ARG N N 15 117.097 0.000 . 1 . . . . 57 ARG N . 17063 2 129 . 1 1 61 61 ALA H H 1 7.715 0.000 . 1 . . . . 58 ALA H . 17063 2 130 . 1 1 61 61 ALA N N 15 118.812 0.000 . 1 . . . . 58 ALA N . 17063 2 131 . 1 1 63 63 TRP H H 1 9.054 0.000 . 1 . . . . 60 TRP H . 17063 2 132 . 1 1 63 63 TRP HE1 H 1 10.638 0.000 . 1 . . . . 60 TRP HE1 . 17063 2 133 . 1 1 63 63 TRP N N 15 121.800 0.000 . 1 . . . . 60 TRP N . 17063 2 134 . 1 1 63 63 TRP NE1 N 15 130.142 0.000 . 1 . . . . 60 TRP NE1 . 17063 2 135 . 1 1 64 64 CYS H H 1 8.513 0.000 . 1 . . . . 61 CYS H . 17063 2 136 . 1 1 64 64 CYS N N 15 108.787 0.000 . 1 . . . . 61 CYS N . 17063 2 137 . 1 1 65 65 HIS H H 1 7.534 0.000 . 1 . . . . 62 HIS H . 17063 2 138 . 1 1 65 65 HIS N N 15 119.196 0.000 . 1 . . . . 62 HIS N . 17063 2 139 . 1 1 66 66 THR H H 1 8.134 0.000 . 1 . . . . 63 THR H . 17063 2 140 . 1 1 66 66 THR N N 15 112.263 0.000 . 1 . . . . 63 THR N . 17063 2 141 . 1 1 67 67 THR H H 1 8.310 0.000 . 1 . . . . 64 THR H . 17063 2 142 . 1 1 67 67 THR N N 15 103.650 0.000 . 1 . . . . 64 THR N . 17063 2 143 . 1 1 68 68 ASN H H 1 8.998 0.000 . 1 . . . . 65 ASN H . 17063 2 144 . 1 1 68 68 ASN N N 15 123.553 0.000 . 1 . . . . 65 ASN N . 17063 2 145 . 1 1 69 69 SER H H 1 8.725 0.000 . 1 . . . . 66 SER H . 17063 2 146 . 1 1 69 69 SER N N 15 117.680 0.000 . 1 . . . . 66 SER N . 17063 2 147 . 1 1 70 70 GLN H H 1 9.001 0.000 . 1 . . . . 67 GLN H . 17063 2 148 . 1 1 70 70 GLN HE21 H 1 6.667 0.000 . 1 . . . . 67 GLN HE21 . 17063 2 149 . 1 1 70 70 GLN HE22 H 1 7.118 0.000 . 1 . . . . 67 GLN HE22 . 17063 2 150 . 1 1 70 70 GLN N N 15 118.213 0.000 . 1 . . . . 67 GLN N . 17063 2 151 . 1 1 70 70 GLN NE2 N 15 109.635 0.000 . 1 . . . . 67 GLN NE2 . 17063 2 152 . 1 1 71 71 VAL H H 1 7.614 0.000 . 1 . . . . 68 VAL H . 17063 2 153 . 1 1 71 71 VAL N N 15 121.202 0.000 . 1 . . . . 68 VAL N . 17063 2 154 . 1 1 72 72 ARG H H 1 8.524 0.000 . 1 . . . . 69 ARG H . 17063 2 155 . 1 1 72 72 ARG N N 15 128.007 0.000 . 1 . . . . 69 ARG N . 17063 2 156 . 1 1 73 73 TRP H H 1 7.268 0.000 . 1 . . . . 70 TRP H . 17063 2 157 . 1 1 73 73 TRP HE1 H 1 9.650 0.000 . 1 . . . . 70 TRP HE1 . 17063 2 158 . 1 1 73 73 TRP N N 15 108.543 0.000 . 1 . . . . 70 TRP N . 17063 2 159 . 1 1 73 73 TRP NE1 N 15 128.417 0.000 . 1 . . . . 70 TRP NE1 . 17063 2 160 . 1 1 74 74 GLU H H 1 8.497 0.000 . 1 . . . . 71 GLU H . 17063 2 161 . 1 1 74 74 GLU N N 15 117.617 0.000 . 1 . . . . 71 GLU N . 17063 2 162 . 1 1 75 75 TYR H H 1 7.560 0.000 . 1 . . . . 72 TYR H . 17063 2 163 . 1 1 75 75 TYR N N 15 117.345 0.000 . 1 . . . . 72 TYR N . 17063 2 164 . 1 1 76 76 CYS H H 1 8.620 0.000 . 1 . . . . 73 CYS H . 17063 2 165 . 1 1 76 76 CYS N N 15 116.358 0.000 . 1 . . . . 73 CYS N . 17063 2 166 . 1 1 77 77 LYS H H 1 9.463 0.000 . 1 . . . . 74 LYS H . 17063 2 167 . 1 1 77 77 LYS N N 15 126.290 0.000 . 1 . . . . 74 LYS N . 17063 2 168 . 1 1 78 78 ILE H H 1 8.326 0.000 . 1 . . . . 75 ILE H . 17063 2 169 . 1 1 78 78 ILE N N 15 128.762 0.000 . 1 . . . . 75 ILE N . 17063 2 170 . 1 1 80 80 SER H H 1 8.819 0.000 . 1 . . . . 77 SER H . 17063 2 171 . 1 1 80 80 SER N N 15 122.857 0.000 . 1 . . . . 77 SER N . 17063 2 172 . 1 1 81 81 CYS H H 1 8.656 0.000 . 1 . . . . 78 CYS H . 17063 2 173 . 1 1 81 81 CYS N N 15 121.172 0.000 . 1 . . . . 78 CYS N . 17063 2 174 . 1 1 82 82 ASP H H 1 7.784 0.000 . 1 . . . . 79 ASP H . 17063 2 175 . 1 1 82 82 ASP N N 15 120.247 0.000 . 1 . . . . 79 ASP N . 17063 2 stop_ save_