data_17062 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17062 _Entry.Title ; Solution Structure of 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. . 17062 2 Pascal Frank . . . 17062 3 Johann Schaller . . . 17062 4 Miguel Llinas . . . 17062 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' . 17062 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Kringle Domain' . 17062 Plasminogen . 17062 Protein . 17062 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 17062 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 186 17062 '1H chemical shifts' 603 17062 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 . 17062 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17063 'hPgn (K57D)rK3' 17062 PDB 2L0S 'BMRB Entry Tracking System' 17062 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17062 _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. . 17062 1 2 Pascal Frank . . . 17062 1 3 Johann Schaller . . . 17062 1 4 Miguel Llinas . . . 17062 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Human Plasminogen' 17062 1 'Kringle 3 NMR' 17062 1 'Kringle Domain Phylogeny' 17062 1 'Ligand Binding Site' 17062 1 'Preformed Lysine Binding Site' 17062 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17062 _Assembly.ID 1 _Assembly.Name 'hPgn 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 9627.9 _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_rK3 1 $hPgn_rK3 A . yes native no no . . . 17062 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 1 SG 1 . 80 80 SG 17062 1 2 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 64 64 SG 1 . 22 22 SG 1 . 63 63 SG 17062 1 3 disulfide single . 1 . 1 CYS 53 53 SG . 1 . 1 CYS 76 76 SG 1 . 51 51 SG 1 . 75 75 SG 17062 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hPgn_rK3 _Entity.Sf_category entity _Entity.Sf_framecode hPgn_rK3 _Entity.Entry_ID 17062 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hPgn_rK3 _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 ENFPSKNLDENYCRNPDGKR 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 _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9505.4 _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 17063 . Plasminogen_Kringle_3_Domain_(Mutated) . . . . . 100.00 83 98.80 98.80 7.19e-54 . . . . 17062 1 no PDB 2L0S . "Solution Structure Of Human Plasminogen Kringle 3" . . . . . 100.00 83 100.00 100.00 1.22e-54 . . . . 17062 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 . 17062 1 2 -2 TYR . 17062 1 3 -1 GLN . 17062 1 4 1 CYS . 17062 1 5 2 LEU . 17062 1 6 3 LYS . 17062 1 7 4 GLY . 17062 1 8 5 THR . 17062 1 9 6 GLY . 17062 1 10 7 GLU . 17062 1 11 8 ASN . 17062 1 12 9 TYR . 17062 1 13 10 ARG . 17062 1 14 11 GLY . 17062 1 15 12 ASN . 17062 1 16 13 VAL . 17062 1 17 14 ALA . 17062 1 18 15 VAL . 17062 1 19 16 THR . 17062 1 20 17 VAL . 17062 1 21 18 SER . 17062 1 22 19 GLY . 17062 1 23 20 HIS . 17062 1 24 21 THR . 17062 1 25 22 CYS . 17062 1 26 23 GLN . 17062 1 27 24 HIS . 17062 1 28 25 TRP . 17062 1 29 26 SER . 17062 1 30 27 ALA . 17062 1 31 28 GLN . 17062 1 32 29 THR . 17062 1 33 30 PRO . 17062 1 34 31 HIS . 17062 1 35 32 THR . 17062 1 36 33 HIS . 17062 1 37 34 ASN . 17062 1 38 36 ARG . 17062 1 39 37 THR . 17062 1 40 38 PRO . 17062 1 41 39 GLU . 17062 1 42 40 ASN . 17062 1 43 41 PHE . 17062 1 44 42 PRO . 17062 1 45 43 SER . 17062 1 46 44 LYS . 17062 1 47 45 ASN . 17062 1 48 46 LEU . 17062 1 49 47 ASP . 17062 1 50 48 GLU . 17062 1 51 49 ASN . 17062 1 52 50 TYR . 17062 1 53 51 CYS . 17062 1 54 52 ARG . 17062 1 55 53 ASN . 17062 1 56 54 PRO . 17062 1 57 55 ASP . 17062 1 58 56 GLY . 17062 1 59 57 LYS . 17062 1 60 59 ARG . 17062 1 61 60 ALA . 17062 1 62 61 PRO . 17062 1 63 62 TRP . 17062 1 64 63 CYS . 17062 1 65 64 HIS . 17062 1 66 65 THR . 17062 1 67 66 THR . 17062 1 68 67 ASN . 17062 1 69 68 SER . 17062 1 70 69 GLN . 17062 1 71 70 VAL . 17062 1 72 71 ARG . 17062 1 73 72 TRP . 17062 1 74 73 GLU . 17062 1 75 74 TYR . 17062 1 76 75 CYS . 17062 1 77 76 LYS . 17062 1 78 77 ILE . 17062 1 79 78 PRO . 17062 1 80 79 SER . 17062 1 81 80 CYS . 17062 1 82 81 ASP . 17062 1 83 82 SER . 17062 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 17062 1 . TYR 2 2 17062 1 . GLN 3 3 17062 1 . CYS 4 4 17062 1 . LEU 5 5 17062 1 . LYS 6 6 17062 1 . GLY 7 7 17062 1 . THR 8 8 17062 1 . GLY 9 9 17062 1 . GLU 10 10 17062 1 . ASN 11 11 17062 1 . TYR 12 12 17062 1 . ARG 13 13 17062 1 . GLY 14 14 17062 1 . ASN 15 15 17062 1 . VAL 16 16 17062 1 . ALA 17 17 17062 1 . VAL 18 18 17062 1 . THR 19 19 17062 1 . VAL 20 20 17062 1 . SER 21 21 17062 1 . GLY 22 22 17062 1 . HIS 23 23 17062 1 . THR 24 24 17062 1 . CYS 25 25 17062 1 . GLN 26 26 17062 1 . HIS 27 27 17062 1 . TRP 28 28 17062 1 . SER 29 29 17062 1 . ALA 30 30 17062 1 . GLN 31 31 17062 1 . THR 32 32 17062 1 . PRO 33 33 17062 1 . HIS 34 34 17062 1 . THR 35 35 17062 1 . HIS 36 36 17062 1 . ASN 37 37 17062 1 . ARG 38 38 17062 1 . THR 39 39 17062 1 . PRO 40 40 17062 1 . GLU 41 41 17062 1 . ASN 42 42 17062 1 . PHE 43 43 17062 1 . PRO 44 44 17062 1 . SER 45 45 17062 1 . LYS 46 46 17062 1 . ASN 47 47 17062 1 . LEU 48 48 17062 1 . ASP 49 49 17062 1 . GLU 50 50 17062 1 . ASN 51 51 17062 1 . TYR 52 52 17062 1 . CYS 53 53 17062 1 . ARG 54 54 17062 1 . ASN 55 55 17062 1 . PRO 56 56 17062 1 . ASP 57 57 17062 1 . GLY 58 58 17062 1 . LYS 59 59 17062 1 . ARG 60 60 17062 1 . ALA 61 61 17062 1 . PRO 62 62 17062 1 . TRP 63 63 17062 1 . CYS 64 64 17062 1 . HIS 65 65 17062 1 . THR 66 66 17062 1 . THR 67 67 17062 1 . ASN 68 68 17062 1 . SER 69 69 17062 1 . GLN 70 70 17062 1 . VAL 71 71 17062 1 . ARG 72 72 17062 1 . TRP 73 73 17062 1 . GLU 74 74 17062 1 . TYR 75 75 17062 1 . CYS 76 76 17062 1 . LYS 77 77 17062 1 . ILE 78 78 17062 1 . PRO 79 79 17062 1 . SER 80 80 17062 1 . CYS 81 81 17062 1 . ASP 82 82 17062 1 . SER 83 83 17062 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 17062 _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_rK3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17062 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 17062 _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_rK3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli M15 . . . . . . . . . . . . . . . pQE-8 . . . 'Expressed in 15N-labeled M9 minimal medium' . . 17062 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17062 _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_rK3 '[U-97% 15N]' . . 1 $hPgn_rK3 . . 1.0 . . mM . . . . 17062 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17062 1 3 D2O 'natural abundance' . . . . . . 90 . . % . . . . 17062 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 17062 1 stop_ save_ ####################### # Sample conditions # ####################### save_Structure_determination _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Structure_determination _Sample_condition_list.Entry_ID 17062 _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 17062 1 pH* 5.7 . pH 17062 1 pressure 1 . atm 17062 1 temperature 273 . K 17062 1 stop_ save_ save_Titrations _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Titrations _Sample_condition_list.Entry_ID 17062 _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 17062 2 pH* 7.0 . pH 17062 2 pressure 1 . atm 17062 2 temperature 273 . K 17062 2 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17062 _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' . . 17062 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17062 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 17062 _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.' . . 17062 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17062 2 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 17062 _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 . . 17062 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17062 3 'data analysis' 17062 3 'peak picking' 17062 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17062 _Software.ID 4 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 17062 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17062 4 'structure solution' 17062 4 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 17062 _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 17062 _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 17062 _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 . . . 17062 1 2 spectrometer_2 Bruker DRX . 600 . . . 17062 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 17062 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was determined using data collected at pH* 5.7' 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 $Structure_determination . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17062 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Structure_determination . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17062 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Structure_determination . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17062 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Structure_determination . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17062 1 5 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Structure_determination . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17062 1 6 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Structure_determination . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17062 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Structure_determination . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17062 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Structure_determination . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17062 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $Titrations . . . . . . . . . . . . . . . . . . . . . 17062 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 17062 _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 . . . . . . . . . 17062 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 17062 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 17062 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Structure_determination _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' . . . 17062 1 2 '3D 1H-15N TOCSY' . . . 17062 1 3 '3D 1H-15N NOESY' . . . 17062 1 4 '3D HNHA' . . . 17062 1 6 '2D 1H-1H COSY' . . . 17062 1 7 '2D 1H-1H TOCSY' . . . 17062 1 8 '2D 1H-1H NOESY' . . . 17062 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 THR HA H 1 3.766 0.014 . 1 . . . . -3 THR HA . 17062 1 2 . 1 1 1 1 THR HB H 1 4.106 0.006 . 1 . . . . -3 THR HB . 17062 1 3 . 1 1 1 1 THR HG1 H 1 1.320 0.003 . 1 . . . . -3 THR HG1 . 17062 1 4 . 1 1 1 1 THR HG21 H 1 1.192 0.006 . 1 . . . . -3 THR HG21 . 17062 1 5 . 1 1 1 1 THR HG22 H 1 1.192 0.006 . 1 . . . . -3 THR HG22 . 17062 1 6 . 1 1 1 1 THR HG23 H 1 1.192 0.006 . 1 . . . . -3 THR HG23 . 17062 1 7 . 1 1 2 2 TYR H H 1 8.011 0.016 . 1 . . . . -2 TYR H . 17062 1 8 . 1 1 2 2 TYR HA H 1 4.224 0.000 . 1 . . . . -2 TYR HA . 17062 1 9 . 1 1 2 2 TYR N N 15 121.763 0.031 . 1 . . . . -2 TYR N . 17062 1 10 . 1 1 3 3 GLN H H 1 8.867 0.019 . 1 . . . . -1 GLN H . 17062 1 11 . 1 1 3 3 GLN HA H 1 4.372 0.012 . 1 . . . . -1 GLN HA . 17062 1 12 . 1 1 3 3 GLN HB2 H 1 1.878 0.009 . 2 . . . . -1 GLN HB2 . 17062 1 13 . 1 1 3 3 GLN HB3 H 1 2.238 0.005 . 2 . . . . -1 GLN HB3 . 17062 1 14 . 1 1 3 3 GLN HE21 H 1 7.311 0.010 . 1 . . . . -1 GLN HE21 . 17062 1 15 . 1 1 3 3 GLN HE22 H 1 6.699 0.020 . 1 . . . . -1 GLN HE22 . 17062 1 16 . 1 1 3 3 GLN HG2 H 1 2.574 0.017 . 1 . . . . -1 GLN HG2 . 17062 1 17 . 1 1 3 3 GLN N N 15 122.276 0.033 . 1 . . . . -1 GLN N . 17062 1 18 . 1 1 3 3 GLN NE2 N 15 112.244 0.028 . 1 . . . . -1 GLN NE2 . 17062 1 19 . 1 1 4 4 CYS H H 1 7.963 0.012 . 1 . . . . 1 CYS H . 17062 1 20 . 1 1 4 4 CYS HA H 1 4.971 0.008 . 1 . . . . 1 CYS HA . 17062 1 21 . 1 1 4 4 CYS HB2 H 1 3.065 0.014 . 2 . . . . 1 CYS HB2 . 17062 1 22 . 1 1 4 4 CYS HB3 H 1 3.335 0.008 . 2 . . . . 1 CYS HB3 . 17062 1 23 . 1 1 4 4 CYS N N 15 116.219 0.035 . 1 . . . . 1 CYS N . 17062 1 24 . 1 1 5 5 LEU H H 1 9.314 0.020 . 1 . . . . 2 LEU H . 17062 1 25 . 1 1 5 5 LEU HA H 1 4.321 0.012 . 1 . . . . 2 LEU HA . 17062 1 26 . 1 1 5 5 LEU HB2 H 1 1.030 0.012 . 2 . . . . 2 LEU HB2 . 17062 1 27 . 1 1 5 5 LEU HB3 H 1 1.662 0.013 . 2 . . . . 2 LEU HB3 . 17062 1 28 . 1 1 5 5 LEU HD11 H 1 0.658 0.013 . 2 . . . . 2 LEU HD11 . 17062 1 29 . 1 1 5 5 LEU HD12 H 1 0.658 0.013 . 2 . . . . 2 LEU HD12 . 17062 1 30 . 1 1 5 5 LEU HD13 H 1 0.658 0.013 . 2 . . . . 2 LEU HD13 . 17062 1 31 . 1 1 5 5 LEU HD21 H 1 0.852 0.004 . 2 . . . . 2 LEU HD21 . 17062 1 32 . 1 1 5 5 LEU HD22 H 1 0.852 0.004 . 2 . . . . 2 LEU HD22 . 17062 1 33 . 1 1 5 5 LEU HD23 H 1 0.852 0.004 . 2 . . . . 2 LEU HD23 . 17062 1 34 . 1 1 5 5 LEU HG H 1 1.328 0.012 . 1 . . . . 2 LEU HG . 17062 1 35 . 1 1 5 5 LEU N N 15 121.691 0.041 . 1 . . . . 2 LEU N . 17062 1 36 . 1 1 6 6 LYS H H 1 9.114 0.012 . 1 . . . . 3 LYS H . 17062 1 37 . 1 1 6 6 LYS HA H 1 4.597 0.014 . 1 . . . . 3 LYS HA . 17062 1 38 . 1 1 6 6 LYS HB2 H 1 1.584 0.018 . 2 . . . . 3 LYS HB2 . 17062 1 39 . 1 1 6 6 LYS HB3 H 1 1.805 0.010 . 2 . . . . 3 LYS HB3 . 17062 1 40 . 1 1 6 6 LYS HD2 H 1 1.565 0.013 . 2 . . . . 3 LYS HD2 . 17062 1 41 . 1 1 6 6 LYS HD3 H 1 2.186 0.010 . 2 . . . . 3 LYS HD3 . 17062 1 42 . 1 1 6 6 LYS HE2 H 1 2.870 0.008 . 1 . . . . 3 LYS HE2 . 17062 1 43 . 1 1 6 6 LYS HG2 H 1 1.324 0.010 . 1 . . . . 3 LYS HG2 . 17062 1 44 . 1 1 6 6 LYS N N 15 130.786 0.022 . 1 . . . . 3 LYS N . 17062 1 45 . 1 1 7 7 GLY H H 1 9.091 0.033 . 1 . . . . 4 GLY H . 17062 1 46 . 1 1 7 7 GLY HA2 H 1 3.799 0.012 . 2 . . . . 4 GLY HA2 . 17062 1 47 . 1 1 7 7 GLY HA3 H 1 4.124 0.013 . 2 . . . . 4 GLY HA3 . 17062 1 48 . 1 1 7 7 GLY N N 15 115.742 0.058 . 1 . . . . 4 GLY N . 17062 1 49 . 1 1 8 8 THR H H 1 8.768 0.013 . 1 . . . . 5 THR H . 17062 1 50 . 1 1 8 8 THR HA H 1 4.348 0.012 . 1 . . . . 5 THR HA . 17062 1 51 . 1 1 8 8 THR HB H 1 4.430 0.015 . 1 . . . . 5 THR HB . 17062 1 52 . 1 1 8 8 THR HG21 H 1 1.268 0.004 . 1 . . . . 5 THR HG21 . 17062 1 53 . 1 1 8 8 THR HG22 H 1 1.268 0.004 . 1 . . . . 5 THR HG22 . 17062 1 54 . 1 1 8 8 THR HG23 H 1 1.268 0.004 . 1 . . . . 5 THR HG23 . 17062 1 55 . 1 1 8 8 THR N N 15 115.710 0.027 . 1 . . . . 5 THR N . 17062 1 56 . 1 1 9 9 GLY H H 1 8.702 0.010 . 1 . . . . 6 GLY H . 17062 1 57 . 1 1 9 9 GLY HA2 H 1 3.844 0.017 . 2 . . . . 6 GLY HA2 . 17062 1 58 . 1 1 9 9 GLY HA3 H 1 4.241 0.015 . 2 . . . . 6 GLY HA3 . 17062 1 59 . 1 1 9 9 GLY N N 15 107.629 0.016 . 1 . . . . 6 GLY N . 17062 1 60 . 1 1 10 10 GLU H H 1 8.750 0.016 . 1 . . . . 7 GLU H . 17062 1 61 . 1 1 10 10 GLU HA H 1 4.210 0.010 . 1 . . . . 7 GLU HA . 17062 1 62 . 1 1 10 10 GLU HB2 H 1 2.084 0.010 . 1 . . . . 7 GLU HB2 . 17062 1 63 . 1 1 10 10 GLU HG2 H 1 2.329 0.012 . 2 . . . . 7 GLU HG2 . 17062 1 64 . 1 1 10 10 GLU HG3 H 1 2.394 0.019 . 2 . . . . 7 GLU HG3 . 17062 1 65 . 1 1 10 10 GLU N N 15 122.787 0.039 . 1 . . . . 7 GLU N . 17062 1 66 . 1 1 11 11 ASN H H 1 8.289 0.009 . 1 . . . . 8 ASN H . 17062 1 67 . 1 1 11 11 ASN HA H 1 4.852 0.018 . 1 . . . . 8 ASN HA . 17062 1 68 . 1 1 11 11 ASN HB2 H 1 2.906 0.022 . 1 . . . . 8 ASN HB2 . 17062 1 69 . 1 1 11 11 ASN HB3 H 1 2.876 0.018 . 1 . . . . 8 ASN HB3 . 17062 1 70 . 1 1 11 11 ASN HD21 H 1 7.629 0.009 . 1 . . . . 8 ASN HD21 . 17062 1 71 . 1 1 11 11 ASN HD22 H 1 6.493 0.013 . 1 . . . . 8 ASN HD22 . 17062 1 72 . 1 1 11 11 ASN N N 15 113.510 0.022 . 1 . . . . 8 ASN N . 17062 1 73 . 1 1 11 11 ASN ND2 N 15 111.920 0.056 . 1 . . . . 8 ASN ND2 . 17062 1 74 . 1 1 12 12 TYR H H 1 7.520 0.018 . 1 . . . . 9 TYR H . 17062 1 75 . 1 1 12 12 TYR HA H 1 4.389 0.013 . 1 . . . . 9 TYR HA . 17062 1 76 . 1 1 12 12 TYR HB2 H 1 3.056 0.018 . 2 . . . . 9 TYR HB2 . 17062 1 77 . 1 1 12 12 TYR HB3 H 1 3.332 0.015 . 2 . . . . 9 TYR HB3 . 17062 1 78 . 1 1 12 12 TYR HD1 H 1 7.155 0.008 . 3 . . . . 9 TYR HD1 . 17062 1 79 . 1 1 12 12 TYR HD2 H 1 7.155 0.008 . 3 . . . . 9 TYR HD2 . 17062 1 80 . 1 1 12 12 TYR HE1 H 1 6.838 0.011 . 3 . . . . 9 TYR HE1 . 17062 1 81 . 1 1 12 12 TYR HE2 H 1 6.838 0.011 . 3 . . . . 9 TYR HE2 . 17062 1 82 . 1 1 12 12 TYR N N 15 120.230 0.068 . 1 . . . . 9 TYR N . 17062 1 83 . 1 1 13 13 ARG H H 1 8.527 0.029 . 1 . . . . 10 ARG H . 17062 1 84 . 1 1 13 13 ARG HA H 1 4.242 0.012 . 1 . . . . 10 ARG HA . 17062 1 85 . 1 1 13 13 ARG HB2 H 1 1.549 0.011 . 2 . . . . 10 ARG HB2 . 17062 1 86 . 1 1 13 13 ARG HB3 H 1 1.983 0.012 . 2 . . . . 10 ARG HB3 . 17062 1 87 . 1 1 13 13 ARG HD2 H 1 3.003 0.017 . 2 . . . . 10 ARG HD2 . 17062 1 88 . 1 1 13 13 ARG HD3 H 1 3.214 0.016 . 2 . . . . 10 ARG HD3 . 17062 1 89 . 1 1 13 13 ARG HE H 1 7.681 0.003 . 1 . . . . 10 ARG HE . 17062 1 90 . 1 1 13 13 ARG HG2 H 1 1.317 0.012 . 1 . . . . 10 ARG HG2 . 17062 1 91 . 1 1 13 13 ARG N N 15 128.678 0.031 . 1 . . . . 10 ARG N . 17062 1 92 . 1 1 13 13 ARG NE N 15 115.603 0.017 . 1 . . . . 10 ARG NE . 17062 1 93 . 1 1 14 14 GLY H H 1 4.465 0.007 . 1 . . . . 11 GLY H . 17062 1 94 . 1 1 14 14 GLY HA2 H 1 3.475 0.013 . 2 . . . . 11 GLY HA2 . 17062 1 95 . 1 1 14 14 GLY HA3 H 1 4.226 0.025 . 2 . . . . 11 GLY HA3 . 17062 1 96 . 1 1 14 14 GLY N N 15 104.578 0.000 . 1 . . . . 11 GLY N . 17062 1 97 . 1 1 15 15 ASN H H 1 7.986 0.012 . 1 . . . . 12 ASN H . 17062 1 98 . 1 1 15 15 ASN HA H 1 3.866 0.010 . 1 . . . . 12 ASN HA . 17062 1 99 . 1 1 15 15 ASN HB2 H 1 2.547 0.013 . 1 . . . . 12 ASN HB2 . 17062 1 100 . 1 1 15 15 ASN HB3 H 1 2.350 0.015 . 1 . . . . 12 ASN HB3 . 17062 1 101 . 1 1 15 15 ASN HD21 H 1 7.828 0.007 . 1 . . . . 12 ASN HD21 . 17062 1 102 . 1 1 15 15 ASN HD22 H 1 7.090 0.022 . 1 . . . . 12 ASN HD22 . 17062 1 103 . 1 1 15 15 ASN N N 15 114.453 0.028 . 1 . . . . 12 ASN N . 17062 1 104 . 1 1 15 15 ASN ND2 N 15 111.056 0.045 . 1 . . . . 12 ASN ND2 . 17062 1 105 . 1 1 16 16 VAL H H 1 7.429 0.009 . 1 . . . . 13 VAL H . 17062 1 106 . 1 1 16 16 VAL HA H 1 3.788 0.006 . 1 . . . . 13 VAL HA . 17062 1 107 . 1 1 16 16 VAL HB H 1 2.071 0.007 . 1 . . . . 13 VAL HB . 17062 1 108 . 1 1 16 16 VAL HG11 H 1 1.154 0.006 . 2 . . . . 13 VAL HG11 . 17062 1 109 . 1 1 16 16 VAL HG12 H 1 1.154 0.006 . 2 . . . . 13 VAL HG12 . 17062 1 110 . 1 1 16 16 VAL HG13 H 1 1.154 0.006 . 2 . . . . 13 VAL HG13 . 17062 1 111 . 1 1 16 16 VAL HG21 H 1 1.337 0.008 . 2 . . . . 13 VAL HG21 . 17062 1 112 . 1 1 16 16 VAL HG22 H 1 1.337 0.008 . 2 . . . . 13 VAL HG22 . 17062 1 113 . 1 1 16 16 VAL HG23 H 1 1.337 0.008 . 2 . . . . 13 VAL HG23 . 17062 1 114 . 1 1 16 16 VAL N N 15 121.422 0.047 . 1 . . . . 13 VAL N . 17062 1 115 . 1 1 17 17 ALA H H 1 8.706 0.014 . 1 . . . . 14 ALA H . 17062 1 116 . 1 1 17 17 ALA HA H 1 5.117 0.012 . 1 . . . . 14 ALA HA . 17062 1 117 . 1 1 17 17 ALA HB1 H 1 1.385 0.011 . 1 . . . . 14 ALA HB1 . 17062 1 118 . 1 1 17 17 ALA HB2 H 1 1.385 0.011 . 1 . . . . 14 ALA HB2 . 17062 1 119 . 1 1 17 17 ALA HB3 H 1 1.385 0.011 . 1 . . . . 14 ALA HB3 . 17062 1 120 . 1 1 17 17 ALA N N 15 131.747 0.044 . 1 . . . . 14 ALA N . 17062 1 121 . 1 1 18 18 VAL H H 1 7.400 0.011 . 1 . . . . 15 VAL H . 17062 1 122 . 1 1 18 18 VAL HA H 1 5.289 0.012 . 1 . . . . 15 VAL HA . 17062 1 123 . 1 1 18 18 VAL HB H 1 1.890 0.010 . 1 . . . . 15 VAL HB . 17062 1 124 . 1 1 18 18 VAL HG11 H 1 0.922 0.015 . 2 . . . . 15 VAL HG11 . 17062 1 125 . 1 1 18 18 VAL HG12 H 1 0.922 0.015 . 2 . . . . 15 VAL HG12 . 17062 1 126 . 1 1 18 18 VAL HG13 H 1 0.922 0.015 . 2 . . . . 15 VAL HG13 . 17062 1 127 . 1 1 18 18 VAL HG21 H 1 0.956 0.016 . 2 . . . . 15 VAL HG21 . 17062 1 128 . 1 1 18 18 VAL HG22 H 1 0.956 0.016 . 2 . . . . 15 VAL HG22 . 17062 1 129 . 1 1 18 18 VAL HG23 H 1 0.956 0.016 . 2 . . . . 15 VAL HG23 . 17062 1 130 . 1 1 18 18 VAL N N 15 117.367 0.041 . 1 . . . . 15 VAL N . 17062 1 131 . 1 1 19 19 THR H H 1 8.893 0.023 . 1 . . . . 16 THR H . 17062 1 132 . 1 1 19 19 THR HA H 1 4.738 0.010 . 1 . . . . 16 THR HA . 17062 1 133 . 1 1 19 19 THR HB H 1 4.746 0.006 . 1 . . . . 16 THR HB . 17062 1 134 . 1 1 19 19 THR HG21 H 1 1.256 0.009 . 1 . . . . 16 THR HG21 . 17062 1 135 . 1 1 19 19 THR HG22 H 1 1.256 0.009 . 1 . . . . 16 THR HG22 . 17062 1 136 . 1 1 19 19 THR HG23 H 1 1.256 0.009 . 1 . . . . 16 THR HG23 . 17062 1 137 . 1 1 19 19 THR N N 15 113.667 0.028 . 1 . . . . 16 THR N . 17062 1 138 . 1 1 20 20 VAL H H 1 8.939 0.012 . 1 . . . . 17 VAL H . 17062 1 139 . 1 1 20 20 VAL HA H 1 3.893 0.008 . 1 . . . . 17 VAL HA . 17062 1 140 . 1 1 20 20 VAL HB H 1 2.000 0.011 . 1 . . . . 17 VAL HB . 17062 1 141 . 1 1 20 20 VAL HG11 H 1 0.956 0.012 . 2 . . . . 17 VAL HG11 . 17062 1 142 . 1 1 20 20 VAL HG12 H 1 0.956 0.012 . 2 . . . . 17 VAL HG12 . 17062 1 143 . 1 1 20 20 VAL HG13 H 1 0.956 0.012 . 2 . . . . 17 VAL HG13 . 17062 1 144 . 1 1 20 20 VAL HG21 H 1 0.971 0.013 . 2 . . . . 17 VAL HG21 . 17062 1 145 . 1 1 20 20 VAL HG22 H 1 0.971 0.013 . 2 . . . . 17 VAL HG22 . 17062 1 146 . 1 1 20 20 VAL HG23 H 1 0.971 0.013 . 2 . . . . 17 VAL HG23 . 17062 1 147 . 1 1 20 20 VAL N N 15 116.929 0.040 . 1 . . . . 17 VAL N . 17062 1 148 . 1 1 21 21 SER H H 1 7.750 0.047 . 1 . . . . 18 SER H . 17062 1 149 . 1 1 21 21 SER HA H 1 4.528 0.007 . 1 . . . . 18 SER HA . 17062 1 150 . 1 1 21 21 SER HB2 H 1 3.723 0.011 . 2 . . . . 18 SER HB2 . 17062 1 151 . 1 1 21 21 SER HB3 H 1 3.970 0.019 . 2 . . . . 18 SER HB3 . 17062 1 152 . 1 1 21 21 SER N N 15 113.560 0.038 . 1 . . . . 18 SER N . 17062 1 153 . 1 1 22 22 GLY H H 1 8.048 0.007 . 1 . . . . 19 GLY H . 17062 1 154 . 1 1 22 22 GLY HA2 H 1 3.466 0.012 . 2 . . . . 19 GLY HA2 . 17062 1 155 . 1 1 22 22 GLY HA3 H 1 4.052 0.011 . 2 . . . . 19 GLY HA3 . 17062 1 156 . 1 1 22 22 GLY N N 15 108.268 0.026 . 1 . . . . 19 GLY N . 17062 1 157 . 1 1 23 23 HIS H H 1 7.184 0.019 . 1 . . . . 20 HIS H . 17062 1 158 . 1 1 23 23 HIS HA H 1 4.742 0.014 . 1 . . . . 20 HIS HA . 17062 1 159 . 1 1 23 23 HIS HB2 H 1 3.146 0.023 . 2 . . . . 20 HIS HB2 . 17062 1 160 . 1 1 23 23 HIS HB3 H 1 3.225 0.017 . 2 . . . . 20 HIS HB3 . 17062 1 161 . 1 1 23 23 HIS HD1 H 1 6.601 0.010 . 1 . . . . 20 HIS HD1 . 17062 1 162 . 1 1 23 23 HIS HD2 H 1 7.148 0.009 . 1 . . . . 20 HIS HD2 . 17062 1 163 . 1 1 23 23 HIS HE1 H 1 7.867 0.002 . 1 . . . . 20 HIS HE1 . 17062 1 164 . 1 1 23 23 HIS N N 15 118.046 0.029 . 1 . . . . 20 HIS N . 17062 1 165 . 1 1 23 23 HIS ND1 N 15 131.269 0.014 . 1 . . . . 20 HIS ND1 . 17062 1 166 . 1 1 24 24 THR H H 1 9.277 0.027 . 1 . . . . 21 THR H . 17062 1 167 . 1 1 24 24 THR HA H 1 4.344 0.011 . 1 . . . . 21 THR HA . 17062 1 168 . 1 1 24 24 THR HB H 1 4.195 0.008 . 1 . . . . 21 THR HB . 17062 1 169 . 1 1 24 24 THR HG21 H 1 1.410 0.008 . 1 . . . . 21 THR HG21 . 17062 1 170 . 1 1 24 24 THR HG22 H 1 1.410 0.008 . 1 . . . . 21 THR HG22 . 17062 1 171 . 1 1 24 24 THR HG23 H 1 1.410 0.008 . 1 . . . . 21 THR HG23 . 17062 1 172 . 1 1 24 24 THR N N 15 119.926 0.024 . 1 . . . . 21 THR N . 17062 1 173 . 1 1 25 25 CYS H H 1 7.883 0.043 . 1 . . . . 22 CYS H . 17062 1 174 . 1 1 25 25 CYS HA H 1 4.878 0.031 . 1 . . . . 22 CYS HA . 17062 1 175 . 1 1 25 25 CYS HB2 H 1 2.694 0.010 . 2 . . . . 22 CYS HB2 . 17062 1 176 . 1 1 25 25 CYS HB3 H 1 2.992 0.019 . 2 . . . . 22 CYS HB3 . 17062 1 177 . 1 1 25 25 CYS N N 15 123.889 0.025 . 1 . . . . 22 CYS N . 17062 1 178 . 1 1 26 26 GLN H H 1 9.537 0.019 . 1 . . . . 23 GLN H . 17062 1 179 . 1 1 26 26 GLN HA H 1 4.054 0.008 . 1 . . . . 23 GLN HA . 17062 1 180 . 1 1 26 26 GLN HB2 H 1 1.103 0.016 . 2 . . . . 23 GLN HB2 . 17062 1 181 . 1 1 26 26 GLN HB3 H 1 1.760 0.011 . 2 . . . . 23 GLN HB3 . 17062 1 182 . 1 1 26 26 GLN HE21 H 1 5.948 0.006 . 1 . . . . 23 GLN HE21 . 17062 1 183 . 1 1 26 26 GLN HE22 H 1 7.580 0.017 . 1 . . . . 23 GLN HE22 . 17062 1 184 . 1 1 26 26 GLN HG2 H 1 2.543 0.015 . 1 . . . . 23 GLN HG2 . 17062 1 185 . 1 1 26 26 GLN N N 15 127.196 0.034 . 1 . . . . 23 GLN N . 17062 1 186 . 1 1 26 26 GLN NE2 N 15 108.927 0.042 . 1 . . . . 23 GLN NE2 . 17062 1 187 . 1 1 27 27 HIS H H 1 9.166 0.013 . 1 . . . . 24 HIS H . 17062 1 188 . 1 1 27 27 HIS HA H 1 3.970 0.011 . 1 . . . . 24 HIS HA . 17062 1 189 . 1 1 27 27 HIS HB2 H 1 2.968 0.019 . 2 . . . . 24 HIS HB2 . 17062 1 190 . 1 1 27 27 HIS HB3 H 1 3.052 0.015 . 2 . . . . 24 HIS HB3 . 17062 1 191 . 1 1 27 27 HIS HD1 H 1 7.882 0.017 . 1 . . . . 24 HIS HD1 . 17062 1 192 . 1 1 27 27 HIS HD2 H 1 7.493 0.017 . 1 . . . . 24 HIS HD2 . 17062 1 193 . 1 1 27 27 HIS HE2 H 1 7.044 0.019 . 1 . . . . 24 HIS HE2 . 17062 1 194 . 1 1 27 27 HIS N N 15 127.381 0.060 . 1 . . . . 24 HIS N . 17062 1 195 . 1 1 28 28 TRP H H 1 7.730 0.010 . 1 . . . . 25 TRP H . 17062 1 196 . 1 1 28 28 TRP HA H 1 4.324 0.018 . 1 . . . . 25 TRP HA . 17062 1 197 . 1 1 28 28 TRP HB2 H 1 3.147 0.016 . 2 . . . . 25 TRP HB2 . 17062 1 198 . 1 1 28 28 TRP HB3 H 1 3.856 0.014 . 2 . . . . 25 TRP HB3 . 17062 1 199 . 1 1 28 28 TRP HD1 H 1 7.013 0.010 . 1 . . . . 25 TRP HD1 . 17062 1 200 . 1 1 28 28 TRP HE1 H 1 11.556 0.004 . 1 . . . . 25 TRP HE1 . 17062 1 201 . 1 1 28 28 TRP HE3 H 1 8.306 0.015 . 1 . . . . 25 TRP HE3 . 17062 1 202 . 1 1 28 28 TRP HH2 H 1 4.895 0.004 . 1 . . . . 25 TRP HH2 . 17062 1 203 . 1 1 28 28 TRP HZ2 H 1 7.631 0.013 . 1 . . . . 25 TRP HZ2 . 17062 1 204 . 1 1 28 28 TRP HZ3 H 1 6.285 0.007 . 1 . . . . 25 TRP HZ3 . 17062 1 205 . 1 1 28 28 TRP N N 15 124.858 0.019 . 1 . . . . 25 TRP N . 17062 1 206 . 1 1 28 28 TRP NE1 N 15 132.206 0.007 . 1 . . . . 25 TRP NE1 . 17062 1 207 . 1 1 29 29 SER H H 1 8.636 0.006 . 1 . . . . 26 SER H . 17062 1 208 . 1 1 29 29 SER HA H 1 4.459 0.008 . 1 . . . . 26 SER HA . 17062 1 209 . 1 1 29 29 SER HB2 H 1 4.017 0.018 . 2 . . . . 26 SER HB2 . 17062 1 210 . 1 1 29 29 SER HB3 H 1 4.239 0.014 . 2 . . . . 26 SER HB3 . 17062 1 211 . 1 1 29 29 SER N N 15 107.681 0.101 . 1 . . . . 26 SER N . 17062 1 212 . 1 1 30 30 ALA H H 1 7.995 0.022 . 1 . . . . 27 ALA H . 17062 1 213 . 1 1 30 30 ALA HA H 1 4.727 0.011 . 1 . . . . 27 ALA HA . 17062 1 214 . 1 1 30 30 ALA HB1 H 1 1.684 0.012 . 1 . . . . 27 ALA HB1 . 17062 1 215 . 1 1 30 30 ALA HB2 H 1 1.684 0.012 . 1 . . . . 27 ALA HB2 . 17062 1 216 . 1 1 30 30 ALA HB3 H 1 1.684 0.012 . 1 . . . . 27 ALA HB3 . 17062 1 217 . 1 1 30 30 ALA N N 15 125.091 0.022 . 1 . . . . 27 ALA N . 17062 1 218 . 1 1 31 31 GLN H H 1 8.529 0.007 . 1 . . . . 28 GLN H . 17062 1 219 . 1 1 31 31 GLN HA H 1 4.499 0.015 . 1 . . . . 28 GLN HA . 17062 1 220 . 1 1 31 31 GLN HB2 H 1 1.410 0.015 . 2 . . . . 28 GLN HB2 . 17062 1 221 . 1 1 31 31 GLN HB3 H 1 2.716 0.010 . 2 . . . . 28 GLN HB3 . 17062 1 222 . 1 1 31 31 GLN HE21 H 1 7.399 0.010 . 1 . . . . 28 GLN HE21 . 17062 1 223 . 1 1 31 31 GLN HE22 H 1 5.879 0.007 . 1 . . . . 28 GLN HE22 . 17062 1 224 . 1 1 31 31 GLN HG2 H 1 2.115 0.012 . 1 . . . . 28 GLN HG2 . 17062 1 225 . 1 1 31 31 GLN N N 15 117.843 0.030 . 1 . . . . 28 GLN N . 17062 1 226 . 1 1 31 31 GLN NE2 N 15 112.764 0.054 . 1 . . . . 28 GLN NE2 . 17062 1 227 . 1 1 32 32 THR H H 1 6.822 0.012 . 1 . . . . 29 THR H . 17062 1 228 . 1 1 32 32 THR HA H 1 4.347 0.008 . 1 . . . . 29 THR HA . 17062 1 229 . 1 1 32 32 THR HB H 1 3.882 0.011 . 1 . . . . 29 THR HB . 17062 1 230 . 1 1 32 32 THR HG21 H 1 1.069 0.006 . 1 . . . . 29 THR HG21 . 17062 1 231 . 1 1 32 32 THR HG22 H 1 1.069 0.006 . 1 . . . . 29 THR HG22 . 17062 1 232 . 1 1 32 32 THR HG23 H 1 1.069 0.006 . 1 . . . . 29 THR HG23 . 17062 1 233 . 1 1 32 32 THR N N 15 111.895 0.070 . 1 . . . . 29 THR N . 17062 1 234 . 1 1 33 33 PRO HA H 1 4.600 0.003 . 1 . . . . 30 PRO HA . 17062 1 235 . 1 1 33 33 PRO HB2 H 1 2.119 0.006 . 1 . . . . 30 PRO HB2 . 17062 1 236 . 1 1 33 33 PRO HD2 H 1 3.245 0.009 . 2 . . . . 30 PRO HD2 . 17062 1 237 . 1 1 33 33 PRO HD3 H 1 3.952 0.009 . 2 . . . . 30 PRO HD3 . 17062 1 238 . 1 1 33 33 PRO HG2 H 1 1.406 0.013 . 2 . . . . 30 PRO HG2 . 17062 1 239 . 1 1 33 33 PRO HG3 H 1 1.519 0.005 . 2 . . . . 30 PRO HG3 . 17062 1 240 . 1 1 34 34 HIS H H 1 8.253 0.026 . 1 . . . . 31 HIS H . 17062 1 241 . 1 1 34 34 HIS HA H 1 5.001 0.004 . 1 . . . . 31 HIS HA . 17062 1 242 . 1 1 34 34 HIS HB2 H 1 2.841 0.025 . 2 . . . . 31 HIS HB2 . 17062 1 243 . 1 1 34 34 HIS HB3 H 1 2.914 0.017 . 2 . . . . 31 HIS HB3 . 17062 1 244 . 1 1 34 34 HIS HD2 H 1 7.171 0.010 . 1 . . . . 31 HIS HD2 . 17062 1 245 . 1 1 34 34 HIS HE1 H 1 8.059 0.007 . 1 . . . . 31 HIS HE1 . 17062 1 246 . 1 1 34 34 HIS N N 15 120.920 0.063 . 1 . . . . 31 HIS N . 17062 1 247 . 1 1 35 35 THR H H 1 8.662 0.011 . 1 . . . . 32 THR H . 17062 1 248 . 1 1 35 35 THR HA H 1 4.740 0.012 . 1 . . . . 32 THR HA . 17062 1 249 . 1 1 35 35 THR HB H 1 4.271 0.014 . 1 . . . . 32 THR HB . 17062 1 250 . 1 1 35 35 THR HG21 H 1 1.390 0.010 . 1 . . . . 32 THR HG21 . 17062 1 251 . 1 1 35 35 THR HG22 H 1 1.390 0.010 . 1 . . . . 32 THR HG22 . 17062 1 252 . 1 1 35 35 THR HG23 H 1 1.390 0.010 . 1 . . . . 32 THR HG23 . 17062 1 253 . 1 1 35 35 THR N N 15 117.521 0.012 . 1 . . . . 32 THR N . 17062 1 254 . 1 1 36 36 HIS H H 1 9.603 0.020 . 1 . . . . 33 HIS H . 17062 1 255 . 1 1 36 36 HIS HA H 1 4.818 0.028 . 1 . . . . 33 HIS HA . 17062 1 256 . 1 1 36 36 HIS HB2 H 1 2.699 0.017 . 2 . . . . 33 HIS HB2 . 17062 1 257 . 1 1 36 36 HIS HB3 H 1 3.145 0.018 . 2 . . . . 33 HIS HB3 . 17062 1 258 . 1 1 36 36 HIS HD2 H 1 6.843 0.007 . 1 . . . . 33 HIS HD2 . 17062 1 259 . 1 1 36 36 HIS HE1 H 1 8.282 0.014 . 1 . . . . 33 HIS HE1 . 17062 1 260 . 1 1 36 36 HIS N N 15 122.270 0.028 . 1 . . . . 33 HIS N . 17062 1 261 . 1 1 37 37 ASN H H 1 8.838 0.039 . 1 . . . . 34 ASN H . 17062 1 262 . 1 1 37 37 ASN HA H 1 5.002 0.005 . 1 . . . . 34 ASN HA . 17062 1 263 . 1 1 37 37 ASN HB2 H 1 2.796 0.018 . 2 . . . . 34 ASN HB2 . 17062 1 264 . 1 1 37 37 ASN HB3 H 1 3.238 0.018 . 2 . . . . 34 ASN HB3 . 17062 1 265 . 1 1 37 37 ASN HD21 H 1 7.076 0.006 . 1 . . . . 34 ASN HD21 . 17062 1 266 . 1 1 37 37 ASN HD22 H 1 7.173 0.016 . 1 . . . . 34 ASN HD22 . 17062 1 267 . 1 1 37 37 ASN N N 15 117.607 0.034 . 1 . . . . 34 ASN N . 17062 1 268 . 1 1 37 37 ASN ND2 N 15 112.414 0.010 . 1 . . . . 34 ASN ND2 . 17062 1 269 . 1 1 38 38 ARG H H 1 8.464 0.008 . 1 . . . . 35 ARG H . 17062 1 270 . 1 1 38 38 ARG HA H 1 4.194 0.016 . 1 . . . . 35 ARG HA . 17062 1 271 . 1 1 38 38 ARG HB2 H 1 1.892 0.017 . 2 . . . . 35 ARG HB2 . 17062 1 272 . 1 1 38 38 ARG HB3 H 1 2.240 0.009 . 2 . . . . 35 ARG HB3 . 17062 1 273 . 1 1 38 38 ARG HD2 H 1 2.326 0.017 . 2 . . . . 35 ARG HD2 . 17062 1 274 . 1 1 38 38 ARG HD3 H 1 3.407 0.012 . 2 . . . . 35 ARG HD3 . 17062 1 275 . 1 1 38 38 ARG HE H 1 7.290 0.012 . 1 . . . . 35 ARG HE . 17062 1 276 . 1 1 38 38 ARG HG2 H 1 1.411 0.011 . 2 . . . . 35 ARG HG2 . 17062 1 277 . 1 1 38 38 ARG HG3 H 1 1.982 0.011 . 2 . . . . 35 ARG HG3 . 17062 1 278 . 1 1 38 38 ARG N N 15 119.984 0.061 . 1 . . . . 35 ARG N . 17062 1 279 . 1 1 38 38 ARG NE N 15 115.603 0.032 . 1 . . . . 35 ARG NE . 17062 1 280 . 1 1 39 39 THR H H 1 7.344 0.008 . 1 . . . . 36 THR H . 17062 1 281 . 1 1 39 39 THR HA H 1 5.003 0.011 . 1 . . . . 36 THR HA . 17062 1 282 . 1 1 39 39 THR HB H 1 4.718 0.011 . 1 . . . . 36 THR HB . 17062 1 283 . 1 1 39 39 THR HG21 H 1 1.099 0.013 . 1 . . . . 36 THR HG21 . 17062 1 284 . 1 1 39 39 THR HG22 H 1 1.099 0.013 . 1 . . . . 36 THR HG22 . 17062 1 285 . 1 1 39 39 THR HG23 H 1 1.099 0.013 . 1 . . . . 36 THR HG23 . 17062 1 286 . 1 1 39 39 THR N N 15 104.936 0.055 . 1 . . . . 36 THR N . 17062 1 287 . 1 1 40 40 PRO HA H 1 4.293 0.011 . 1 . . . . 37 PRO HA . 17062 1 288 . 1 1 40 40 PRO HB2 H 1 1.905 0.016 . 2 . . . . 37 PRO HB2 . 17062 1 289 . 1 1 40 40 PRO HB3 H 1 2.464 0.011 . 2 . . . . 37 PRO HB3 . 17062 1 290 . 1 1 40 40 PRO HD2 H 1 3.781 0.002 . 2 . . . . 37 PRO HD2 . 17062 1 291 . 1 1 40 40 PRO HD3 H 1 3.974 0.011 . 2 . . . . 37 PRO HD3 . 17062 1 292 . 1 1 40 40 PRO HG2 H 1 2.254 0.010 . 2 . . . . 37 PRO HG2 . 17062 1 293 . 1 1 40 40 PRO HG3 H 1 3.242 0.015 . 2 . . . . 37 PRO HG3 . 17062 1 294 . 1 1 41 41 GLU H H 1 8.368 0.026 . 1 . . . . 38 GLU H . 17062 1 295 . 1 1 41 41 GLU HA H 1 3.971 0.007 . 1 . . . . 38 GLU HA . 17062 1 296 . 1 1 41 41 GLU HB2 H 1 1.895 0.013 . 2 . . . . 38 GLU HB2 . 17062 1 297 . 1 1 41 41 GLU HB3 H 1 1.975 0.028 . 2 . . . . 38 GLU HB3 . 17062 1 298 . 1 1 41 41 GLU HG2 H 1 2.213 0.012 . 2 . . . . 38 GLU HG2 . 17062 1 299 . 1 1 41 41 GLU HG3 H 1 2.387 0.011 . 2 . . . . 38 GLU HG3 . 17062 1 300 . 1 1 41 41 GLU N N 15 113.254 0.017 . 1 . . . . 38 GLU N . 17062 1 301 . 1 1 42 42 ASN H H 1 7.824 0.015 . 1 . . . . 39 ASN H . 17062 1 302 . 1 1 42 42 ASN HA H 1 4.837 0.016 . 1 . . . . 39 ASN HA . 17062 1 303 . 1 1 42 42 ASN HB2 H 1 2.694 0.013 . 2 . . . . 39 ASN HB2 . 17062 1 304 . 1 1 42 42 ASN HB3 H 1 2.830 0.009 . 2 . . . . 39 ASN HB3 . 17062 1 305 . 1 1 42 42 ASN HD21 H 1 6.980 0.010 . 1 . . . . 39 ASN HD21 . 17062 1 306 . 1 1 42 42 ASN HD22 H 1 7.662 0.003 . 1 . . . . 39 ASN HD22 . 17062 1 307 . 1 1 42 42 ASN N N 15 117.575 0.073 . 1 . . . . 39 ASN N . 17062 1 308 . 1 1 42 42 ASN ND2 N 15 110.986 0.102 . 1 . . . . 39 ASN ND2 . 17062 1 309 . 1 1 43 43 PHE H H 1 7.556 0.012 . 1 . . . . 40 PHE H . 17062 1 310 . 1 1 43 43 PHE HA H 1 4.587 0.010 . 1 . . . . 40 PHE HA . 17062 1 311 . 1 1 43 43 PHE HB2 H 1 2.584 0.013 . 2 . . . . 40 PHE HB2 . 17062 1 312 . 1 1 43 43 PHE HB3 H 1 2.975 0.017 . 2 . . . . 40 PHE HB3 . 17062 1 313 . 1 1 43 43 PHE HD1 H 1 7.341 0.008 . 3 . . . . 40 PHE HD1 . 17062 1 314 . 1 1 43 43 PHE HD2 H 1 7.341 0.008 . 3 . . . . 40 PHE HD2 . 17062 1 315 . 1 1 43 43 PHE HE1 H 1 7.567 0.006 . 3 . . . . 40 PHE HE1 . 17062 1 316 . 1 1 43 43 PHE HE2 H 1 7.567 0.006 . 3 . . . . 40 PHE HE2 . 17062 1 317 . 1 1 43 43 PHE HZ H 1 7.295 0.016 . 1 . . . . 40 PHE HZ . 17062 1 318 . 1 1 43 43 PHE N N 15 116.824 0.023 . 1 . . . . 40 PHE N . 17062 1 319 . 1 1 44 44 PRO HA H 1 4.578 0.013 . 1 . . . . 41 PRO HA . 17062 1 320 . 1 1 44 44 PRO HB2 H 1 2.124 0.009 . 2 . . . . 41 PRO HB2 . 17062 1 321 . 1 1 44 44 PRO HB3 H 1 2.327 0.013 . 2 . . . . 41 PRO HB3 . 17062 1 322 . 1 1 44 44 PRO HD2 H 1 3.297 0.005 . 2 . . . . 41 PRO HD2 . 17062 1 323 . 1 1 44 44 PRO HD3 H 1 3.479 0.003 . 2 . . . . 41 PRO HD3 . 17062 1 324 . 1 1 44 44 PRO HG2 H 1 1.963 0.012 . 2 . . . . 41 PRO HG2 . 17062 1 325 . 1 1 44 44 PRO HG3 H 1 2.026 0.010 . 2 . . . . 41 PRO HG3 . 17062 1 326 . 1 1 45 45 SER H H 1 8.339 0.015 . 1 . . . . 42 SER H . 17062 1 327 . 1 1 45 45 SER HA H 1 4.631 0.017 . 1 . . . . 42 SER HA . 17062 1 328 . 1 1 45 45 SER HB2 H 1 3.899 0.010 . 2 . . . . 42 SER HB2 . 17062 1 329 . 1 1 45 45 SER HB3 H 1 4.145 0.008 . 2 . . . . 42 SER HB3 . 17062 1 330 . 1 1 45 45 SER N N 15 112.310 0.026 . 1 . . . . 42 SER N . 17062 1 331 . 1 1 46 46 LYS H H 1 7.336 0.013 . 1 . . . . 43 LYS H . 17062 1 332 . 1 1 46 46 LYS HA H 1 4.451 0.012 . 1 . . . . 43 LYS HA . 17062 1 333 . 1 1 46 46 LYS HB2 H 1 1.689 0.018 . 2 . . . . 43 LYS HB2 . 17062 1 334 . 1 1 46 46 LYS HB3 H 1 1.929 0.011 . 2 . . . . 43 LYS HB3 . 17062 1 335 . 1 1 46 46 LYS HG2 H 1 1.891 0.008 . 1 . . . . 43 LYS HG2 . 17062 1 336 . 1 1 46 46 LYS N N 15 117.304 0.036 . 1 . . . . 43 LYS N . 17062 1 337 . 1 1 47 47 ASN H H 1 8.052 0.016 . 1 . . . . 44 ASN H . 17062 1 338 . 1 1 47 47 ASN HA H 1 4.156 0.007 . 1 . . . . 44 ASN HA . 17062 1 339 . 1 1 47 47 ASN HB2 H 1 2.705 0.014 . 2 . . . . 44 ASN HB2 . 17062 1 340 . 1 1 47 47 ASN HB3 H 1 2.957 0.013 . 2 . . . . 44 ASN HB3 . 17062 1 341 . 1 1 47 47 ASN HD21 H 1 6.833 0.009 . 1 . . . . 44 ASN HD21 . 17062 1 342 . 1 1 47 47 ASN HD22 H 1 7.884 0.019 . 1 . . . . 44 ASN HD22 . 17062 1 343 . 1 1 47 47 ASN N N 15 114.823 0.034 . 1 . . . . 44 ASN N . 17062 1 344 . 1 1 47 47 ASN ND2 N 15 112.589 0.025 . 1 . . . . 44 ASN ND2 . 17062 1 345 . 1 1 48 48 LEU H H 1 9.091 0.014 . 1 . . . . 45 LEU H . 17062 1 346 . 1 1 48 48 LEU HA H 1 3.478 0.012 . 1 . . . . 45 LEU HA . 17062 1 347 . 1 1 48 48 LEU HB2 H 1 0.476 0.014 . 2 . . . . 45 LEU HB2 . 17062 1 348 . 1 1 48 48 LEU HB3 H 1 1.462 0.015 . 2 . . . . 45 LEU HB3 . 17062 1 349 . 1 1 48 48 LEU HD11 H 1 -0.966 0.008 . 2 . . . . 45 LEU HD11 . 17062 1 350 . 1 1 48 48 LEU HD12 H 1 -0.966 0.008 . 2 . . . . 45 LEU HD12 . 17062 1 351 . 1 1 48 48 LEU HD13 H 1 -0.966 0.008 . 2 . . . . 45 LEU HD13 . 17062 1 352 . 1 1 48 48 LEU HD21 H 1 0.214 0.005 . 2 . . . . 45 LEU HD21 . 17062 1 353 . 1 1 48 48 LEU HD22 H 1 0.214 0.005 . 2 . . . . 45 LEU HD22 . 17062 1 354 . 1 1 48 48 LEU HD23 H 1 0.214 0.005 . 2 . . . . 45 LEU HD23 . 17062 1 355 . 1 1 48 48 LEU HG H 1 0.925 0.008 . 1 . . . . 45 LEU HG . 17062 1 356 . 1 1 48 48 LEU N N 15 122.527 0.017 . 1 . . . . 45 LEU N . 17062 1 357 . 1 1 49 49 ASP H H 1 7.561 0.009 . 1 . . . . 46 ASP H . 17062 1 358 . 1 1 49 49 ASP HA H 1 4.597 0.008 . 1 . . . . 46 ASP HA . 17062 1 359 . 1 1 49 49 ASP HB2 H 1 2.455 0.018 . 2 . . . . 46 ASP HB2 . 17062 1 360 . 1 1 49 49 ASP HB3 H 1 2.704 0.012 . 2 . . . . 46 ASP HB3 . 17062 1 361 . 1 1 49 49 ASP N N 15 123.183 0.026 . 1 . . . . 46 ASP N . 17062 1 362 . 1 1 50 50 GLU H H 1 8.844 0.019 . 1 . . . . 47 GLU H . 17062 1 363 . 1 1 50 50 GLU HA H 1 3.723 0.008 . 1 . . . . 47 GLU HA . 17062 1 364 . 1 1 50 50 GLU HB2 H 1 0.657 0.012 . 2 . . . . 47 GLU HB2 . 17062 1 365 . 1 1 50 50 GLU HB3 H 1 1.242 0.012 . 2 . . . . 47 GLU HB3 . 17062 1 366 . 1 1 50 50 GLU HG2 H 1 2.137 0.020 . 2 . . . . 47 GLU HG2 . 17062 1 367 . 1 1 50 50 GLU HG3 H 1 2.240 0.010 . 2 . . . . 47 GLU HG3 . 17062 1 368 . 1 1 50 50 GLU N N 15 115.419 0.015 . 1 . . . . 47 GLU N . 17062 1 369 . 1 1 51 51 ASN H H 1 7.395 0.006 . 1 . . . . 48 ASN H . 17062 1 370 . 1 1 51 51 ASN HA H 1 4.236 0.014 . 1 . . . . 48 ASN HA . 17062 1 371 . 1 1 51 51 ASN HB2 H 1 2.010 0.006 . 2 . . . . 48 ASN HB2 . 17062 1 372 . 1 1 51 51 ASN HB3 H 1 2.235 0.012 . 2 . . . . 48 ASN HB3 . 17062 1 373 . 1 1 51 51 ASN HD21 H 1 7.490 0.003 . 1 . . . . 48 ASN HD21 . 17062 1 374 . 1 1 51 51 ASN HD22 H 1 6.948 0.012 . 1 . . . . 48 ASN HD22 . 17062 1 375 . 1 1 51 51 ASN N N 15 122.626 0.042 . 1 . . . . 48 ASN N . 17062 1 376 . 1 1 51 51 ASN ND2 N 15 108.342 0.010 . 1 . . . . 48 ASN ND2 . 17062 1 377 . 1 1 52 52 TYR H H 1 7.562 0.016 . 1 . . . . 49 TYR H . 17062 1 378 . 1 1 52 52 TYR HA H 1 4.842 0.008 . 1 . . . . 49 TYR HA . 17062 1 379 . 1 1 52 52 TYR HB2 H 1 2.782 0.016 . 2 . . . . 49 TYR HB2 . 17062 1 380 . 1 1 52 52 TYR HB3 H 1 3.415 0.013 . 2 . . . . 49 TYR HB3 . 17062 1 381 . 1 1 52 52 TYR HD1 H 1 6.919 0.007 . 3 . . . . 49 TYR HD1 . 17062 1 382 . 1 1 52 52 TYR HD2 H 1 6.919 0.007 . 3 . . . . 49 TYR HD2 . 17062 1 383 . 1 1 52 52 TYR HE1 H 1 6.844 0.005 . 3 . . . . 49 TYR HE1 . 17062 1 384 . 1 1 52 52 TYR HE2 H 1 6.844 0.005 . 3 . . . . 49 TYR HE2 . 17062 1 385 . 1 1 52 52 TYR N N 15 114.499 0.016 . 1 . . . . 49 TYR N . 17062 1 386 . 1 1 53 53 CYS H H 1 9.356 0.011 . 1 . . . . 50 CYS H . 17062 1 387 . 1 1 53 53 CYS HA H 1 4.551 0.013 . 1 . . . . 50 CYS HA . 17062 1 388 . 1 1 53 53 CYS HB2 H 1 2.447 0.013 . 2 . . . . 50 CYS HB2 . 17062 1 389 . 1 1 53 53 CYS HB3 H 1 3.485 0.010 . 2 . . . . 50 CYS HB3 . 17062 1 390 . 1 1 53 53 CYS N N 15 118.738 0.040 . 1 . . . . 50 CYS N . 17062 1 391 . 1 1 54 54 ARG H H 1 9.161 0.010 . 1 . . . . 51 ARG H . 17062 1 392 . 1 1 54 54 ARG HA H 1 5.022 0.017 . 1 . . . . 51 ARG HA . 17062 1 393 . 1 1 54 54 ARG HB2 H 1 1.497 0.013 . 2 . . . . 51 ARG HB2 . 17062 1 394 . 1 1 54 54 ARG HB3 H 1 1.880 0.014 . 2 . . . . 51 ARG HB3 . 17062 1 395 . 1 1 54 54 ARG HD2 H 1 3.061 0.013 . 2 . . . . 51 ARG HD2 . 17062 1 396 . 1 1 54 54 ARG HD3 H 1 3.637 0.010 . 2 . . . . 51 ARG HD3 . 17062 1 397 . 1 1 54 54 ARG HE H 1 7.870 0.016 . 1 . . . . 51 ARG HE . 17062 1 398 . 1 1 54 54 ARG HG2 H 1 1.164 0.017 . 1 . . . . 51 ARG HG2 . 17062 1 399 . 1 1 54 54 ARG N N 15 123.892 0.024 . 1 . . . . 51 ARG N . 17062 1 400 . 1 1 54 54 ARG NE N 15 115.685 0.016 . 1 . . . . 51 ARG NE . 17062 1 401 . 1 1 55 55 ASN H H 1 8.613 0.012 . 1 . . . . 52 ASN H . 17062 1 402 . 1 1 55 55 ASN HA H 1 5.609 0.013 . 1 . . . . 52 ASN HA . 17062 1 403 . 1 1 55 55 ASN HB2 H 1 2.054 0.015 . 2 . . . . 52 ASN HB2 . 17062 1 404 . 1 1 55 55 ASN HB3 H 1 2.787 0.015 . 2 . . . . 52 ASN HB3 . 17062 1 405 . 1 1 55 55 ASN HD21 H 1 6.922 0.007 . 1 . . . . 52 ASN HD21 . 17062 1 406 . 1 1 55 55 ASN N N 15 112.798 0.017 . 1 . . . . 52 ASN N . 17062 1 407 . 1 1 55 55 ASN ND2 N 15 106.218 0.048 . 1 . . . . 52 ASN ND2 . 17062 1 408 . 1 1 56 56 PRO HA H 1 4.239 0.016 . 1 . . . . 53 PRO HA . 17062 1 409 . 1 1 56 56 PRO HD2 H 1 2.427 0.007 . 2 . . . . 53 PRO HD2 . 17062 1 410 . 1 1 56 56 PRO HD3 H 1 3.717 0.006 . 2 . . . . 53 PRO HD3 . 17062 1 411 . 1 1 56 56 PRO HG2 H 1 1.015 0.007 . 2 . . . . 53 PRO HG2 . 17062 1 412 . 1 1 56 56 PRO HG3 H 1 1.480 0.019 . 2 . . . . 53 PRO HG3 . 17062 1 413 . 1 1 57 57 ASP H H 1 9.042 0.028 . 1 . . . . 54 ASP H . 17062 1 414 . 1 1 57 57 ASP HA H 1 4.665 0.015 . 1 . . . . 54 ASP HA . 17062 1 415 . 1 1 57 57 ASP HB2 H 1 1.980 0.013 . 2 . . . . 54 ASP HB2 . 17062 1 416 . 1 1 57 57 ASP HB3 H 1 3.023 0.017 . 2 . . . . 54 ASP HB3 . 17062 1 417 . 1 1 57 57 ASP N N 15 116.160 0.047 . 1 . . . . 54 ASP N . 17062 1 418 . 1 1 58 58 GLY H H 1 8.021 0.034 . 1 . . . . 55 GLY H . 17062 1 419 . 1 1 58 58 GLY HA2 H 1 3.844 0.019 . 1 . . . . 55 GLY HA2 . 17062 1 420 . 1 1 58 58 GLY N N 15 109.034 0.012 . 1 . . . . 55 GLY N . 17062 1 421 . 1 1 59 59 LYS H H 1 8.776 0.013 . 1 . . . . 56 LYS H . 17062 1 422 . 1 1 59 59 LYS HA H 1 4.505 0.012 . 1 . . . . 56 LYS HA . 17062 1 423 . 1 1 59 59 LYS HB2 H 1 1.976 0.012 . 2 . . . . 56 LYS HB2 . 17062 1 424 . 1 1 59 59 LYS HB3 H 1 2.550 0.016 . 2 . . . . 56 LYS HB3 . 17062 1 425 . 1 1 59 59 LYS HG2 H 1 0.882 0.013 . 2 . . . . 56 LYS HG2 . 17062 1 426 . 1 1 59 59 LYS HG3 H 1 1.544 0.013 . 2 . . . . 56 LYS HG3 . 17062 1 427 . 1 1 59 59 LYS N N 15 119.384 0.031 . 1 . . . . 56 LYS N . 17062 1 428 . 1 1 60 60 ARG H H 1 8.004 0.008 . 1 . . . . 57 ARG H . 17062 1 429 . 1 1 60 60 ARG HA H 1 4.073 0.009 . 1 . . . . 57 ARG HA . 17062 1 430 . 1 1 60 60 ARG HB2 H 1 1.481 0.011 . 2 . . . . 57 ARG HB2 . 17062 1 431 . 1 1 60 60 ARG HB3 H 1 1.626 0.014 . 2 . . . . 57 ARG HB3 . 17062 1 432 . 1 1 60 60 ARG HD3 H 1 3.085 0.008 . 1 . . . . 57 ARG HD3 . 17062 1 433 . 1 1 60 60 ARG HE H 1 6.983 0.011 . 1 . . . . 57 ARG HE . 17062 1 434 . 1 1 60 60 ARG HG2 H 1 1.700 0.009 . 1 . . . . 57 ARG HG2 . 17062 1 435 . 1 1 60 60 ARG N N 15 116.393 0.042 . 1 . . . . 57 ARG N . 17062 1 436 . 1 1 60 60 ARG NE N 15 114.159 0.030 . 1 . . . . 57 ARG NE . 17062 1 437 . 1 1 61 61 ALA H H 1 7.699 0.012 . 1 . . . . 58 ALA H . 17062 1 438 . 1 1 61 61 ALA HA H 1 4.755 0.011 . 1 . . . . 58 ALA HA . 17062 1 439 . 1 1 61 61 ALA HB1 H 1 1.231 0.010 . 1 . . . . 58 ALA HB1 . 17062 1 440 . 1 1 61 61 ALA HB2 H 1 1.231 0.010 . 1 . . . . 58 ALA HB2 . 17062 1 441 . 1 1 61 61 ALA HB3 H 1 1.231 0.010 . 1 . . . . 58 ALA HB3 . 17062 1 442 . 1 1 61 61 ALA N N 15 118.493 0.023 . 1 . . . . 58 ALA N . 17062 1 443 . 1 1 62 62 PRO HA H 1 4.329 0.018 . 1 . . . . 59 PRO HA . 17062 1 444 . 1 1 62 62 PRO HB2 H 1 1.487 0.021 . 2 . . . . 59 PRO HB2 . 17062 1 445 . 1 1 62 62 PRO HB3 H 1 1.874 0.018 . 2 . . . . 59 PRO HB3 . 17062 1 446 . 1 1 62 62 PRO HD2 H 1 3.415 0.009 . 2 . . . . 59 PRO HD2 . 17062 1 447 . 1 1 62 62 PRO HD3 H 1 3.808 0.006 . 2 . . . . 59 PRO HD3 . 17062 1 448 . 1 1 62 62 PRO HG2 H 1 1.401 0.012 . 2 . . . . 59 PRO HG2 . 17062 1 449 . 1 1 62 62 PRO HG3 H 1 1.987 0.006 . 2 . . . . 59 PRO HG3 . 17062 1 450 . 1 1 63 63 TRP H H 1 9.207 0.016 . 1 . . . . 60 TRP H . 17062 1 451 . 1 1 63 63 TRP HA H 1 5.623 0.012 . 1 . . . . 60 TRP HA . 17062 1 452 . 1 1 63 63 TRP HB2 H 1 3.362 0.012 . 1 . . . . 60 TRP HB2 . 17062 1 453 . 1 1 63 63 TRP HB3 H 1 3.487 0.010 . 1 . . . . 60 TRP HB3 . 17062 1 454 . 1 1 63 63 TRP HD1 H 1 7.890 0.007 . 1 . . . . 60 TRP HD1 . 17062 1 455 . 1 1 63 63 TRP HE1 H 1 10.490 0.022 . 1 . . . . 60 TRP HE1 . 17062 1 456 . 1 1 63 63 TRP HE3 H 1 7.157 0.007 . 1 . . . . 60 TRP HE3 . 17062 1 457 . 1 1 63 63 TRP HH2 H 1 6.769 0.006 . 1 . . . . 60 TRP HH2 . 17062 1 458 . 1 1 63 63 TRP HZ2 H 1 7.375 0.011 . 1 . . . . 60 TRP HZ2 . 17062 1 459 . 1 1 63 63 TRP HZ3 H 1 5.234 0.004 . 1 . . . . 60 TRP HZ3 . 17062 1 460 . 1 1 63 63 TRP N N 15 121.705 0.039 . 1 . . . . 60 TRP N . 17062 1 461 . 1 1 63 63 TRP NE1 N 15 130.229 0.023 . 1 . . . . 60 TRP NE1 . 17062 1 462 . 1 1 64 64 CYS H H 1 8.569 0.010 . 1 . . . . 61 CYS H . 17062 1 463 . 1 1 64 64 CYS HA H 1 4.341 0.008 . 1 . . . . 61 CYS HA . 17062 1 464 . 1 1 64 64 CYS HB2 H 1 2.956 0.036 . 2 . . . . 61 CYS HB2 . 17062 1 465 . 1 1 64 64 CYS HB3 H 1 3.076 0.013 . 2 . . . . 61 CYS HB3 . 17062 1 466 . 1 1 64 64 CYS N N 15 108.801 0.019 . 1 . . . . 61 CYS N . 17062 1 467 . 1 1 65 65 HIS H H 1 7.499 0.014 . 1 . . . . 62 HIS H . 17062 1 468 . 1 1 65 65 HIS HA H 1 5.721 0.017 . 1 . . . . 62 HIS HA . 17062 1 469 . 1 1 65 65 HIS HB2 H 1 2.307 0.011 . 2 . . . . 62 HIS HB2 . 17062 1 470 . 1 1 65 65 HIS HB3 H 1 3.192 0.018 . 2 . . . . 62 HIS HB3 . 17062 1 471 . 1 1 65 65 HIS HD2 H 1 6.571 0.034 . 1 . . . . 62 HIS HD2 . 17062 1 472 . 1 1 65 65 HIS HE1 H 1 7.361 0.011 . 1 . . . . 62 HIS HE1 . 17062 1 473 . 1 1 65 65 HIS N N 15 119.207 0.027 . 1 . . . . 62 HIS N . 17062 1 474 . 1 1 66 66 THR H H 1 7.460 0.013 . 1 . . . . 63 THR H . 17062 1 475 . 1 1 66 66 THR HA H 1 5.614 0.014 . 1 . . . . 63 THR HA . 17062 1 476 . 1 1 66 66 THR HB H 1 4.345 0.010 . 1 . . . . 63 THR HB . 17062 1 477 . 1 1 66 66 THR HG1 H 1 1.260 0.014 . 1 . . . . 63 THR HG1 . 17062 1 478 . 1 1 66 66 THR HG21 H 1 1.020 0.003 . 1 . . . . 63 THR HG21 . 17062 1 479 . 1 1 66 66 THR HG22 H 1 1.020 0.003 . 1 . . . . 63 THR HG22 . 17062 1 480 . 1 1 66 66 THR HG23 H 1 1.020 0.003 . 1 . . . . 63 THR HG23 . 17062 1 481 . 1 1 66 66 THR N N 15 111.832 0.020 . 1 . . . . 63 THR N . 17062 1 482 . 1 1 67 67 THR H H 1 8.493 0.019 . 1 . . . . 64 THR H . 17062 1 483 . 1 1 67 67 THR HA H 1 4.062 0.009 . 1 . . . . 64 THR HA . 17062 1 484 . 1 1 67 67 THR HB H 1 4.628 0.015 . 1 . . . . 64 THR HB . 17062 1 485 . 1 1 67 67 THR HG1 H 1 5.556 0.000 . 1 . . . . 64 THR HG1 . 17062 1 486 . 1 1 67 67 THR HG21 H 1 1.119 0.008 . 1 . . . . 64 THR HG21 . 17062 1 487 . 1 1 67 67 THR HG22 H 1 1.119 0.008 . 1 . . . . 64 THR HG22 . 17062 1 488 . 1 1 67 67 THR HG23 H 1 1.119 0.008 . 1 . . . . 64 THR HG23 . 17062 1 489 . 1 1 67 67 THR N N 15 104.862 0.156 . 1 . . . . 64 THR N . 17062 1 490 . 1 1 68 68 ASN H H 1 8.857 0.031 . 1 . . . . 65 ASN H . 17062 1 491 . 1 1 68 68 ASN HA H 1 4.737 0.008 . 1 . . . . 65 ASN HA . 17062 1 492 . 1 1 68 68 ASN HB2 H 1 2.431 0.017 . 2 . . . . 65 ASN HB2 . 17062 1 493 . 1 1 68 68 ASN HB3 H 1 2.600 0.022 . 2 . . . . 65 ASN HB3 . 17062 1 494 . 1 1 68 68 ASN HD21 H 1 6.851 0.011 . 1 . . . . 65 ASN HD21 . 17062 1 495 . 1 1 68 68 ASN HD22 H 1 7.507 0.013 . 1 . . . . 65 ASN HD22 . 17062 1 496 . 1 1 68 68 ASN N N 15 123.463 0.027 . 1 . . . . 65 ASN N . 17062 1 497 . 1 1 68 68 ASN ND2 N 15 112.292 0.029 . 1 . . . . 65 ASN ND2 . 17062 1 498 . 1 1 69 69 SER H H 1 8.750 0.022 . 1 . . . . 66 SER H . 17062 1 499 . 1 1 69 69 SER HA H 1 4.740 0.007 . 1 . . . . 66 SER HA . 17062 1 500 . 1 1 69 69 SER HB2 H 1 3.719 0.017 . 2 . . . . 66 SER HB2 . 17062 1 501 . 1 1 69 69 SER HB3 H 1 3.989 0.009 . 2 . . . . 66 SER HB3 . 17062 1 502 . 1 1 69 69 SER N N 15 117.662 0.052 . 1 . . . . 66 SER N . 17062 1 503 . 1 1 70 70 GLN H H 1 8.457 0.016 . 1 . . . . 67 GLN H . 17062 1 504 . 1 1 70 70 GLN HA H 1 4.373 0.006 . 1 . . . . 67 GLN HA . 17062 1 505 . 1 1 70 70 GLN HB2 H 1 1.934 0.015 . 2 . . . . 67 GLN HB2 . 17062 1 506 . 1 1 70 70 GLN HB3 H 1 2.234 0.000 . 2 . . . . 67 GLN HB3 . 17062 1 507 . 1 1 70 70 GLN HE21 H 1 6.669 0.004 . 1 . . . . 67 GLN HE21 . 17062 1 508 . 1 1 70 70 GLN HE22 H 1 7.099 0.005 . 1 . . . . 67 GLN HE22 . 17062 1 509 . 1 1 70 70 GLN HG2 H 1 2.351 0.017 . 2 . . . . 67 GLN HG2 . 17062 1 510 . 1 1 70 70 GLN HG3 H 1 2.395 0.011 . 2 . . . . 67 GLN HG3 . 17062 1 511 . 1 1 70 70 GLN N N 15 117.474 0.026 . 1 . . . . 67 GLN N . 17062 1 512 . 1 1 70 70 GLN NE2 N 15 109.707 0.134 . 1 . . . . 67 GLN NE2 . 17062 1 513 . 1 1 71 71 VAL H H 1 7.436 0.028 . 1 . . . . 68 VAL H . 17062 1 514 . 1 1 71 71 VAL HA H 1 4.051 0.009 . 1 . . . . 68 VAL HA . 17062 1 515 . 1 1 71 71 VAL HB H 1 1.508 0.013 . 1 . . . . 68 VAL HB . 17062 1 516 . 1 1 71 71 VAL HG11 H 1 0.456 0.008 . 2 . . . . 68 VAL HG11 . 17062 1 517 . 1 1 71 71 VAL HG12 H 1 0.456 0.008 . 2 . . . . 68 VAL HG12 . 17062 1 518 . 1 1 71 71 VAL HG13 H 1 0.456 0.008 . 2 . . . . 68 VAL HG13 . 17062 1 519 . 1 1 71 71 VAL HG21 H 1 0.502 0.008 . 2 . . . . 68 VAL HG21 . 17062 1 520 . 1 1 71 71 VAL HG22 H 1 0.502 0.008 . 2 . . . . 68 VAL HG22 . 17062 1 521 . 1 1 71 71 VAL HG23 H 1 0.502 0.008 . 2 . . . . 68 VAL HG23 . 17062 1 522 . 1 1 71 71 VAL N N 15 120.461 0.035 . 1 . . . . 68 VAL N . 17062 1 523 . 1 1 72 72 ARG H H 1 8.615 0.014 . 1 . . . . 69 ARG H . 17062 1 524 . 1 1 72 72 ARG HA H 1 2.004 0.014 . 1 . . . . 69 ARG HA . 17062 1 525 . 1 1 72 72 ARG HB2 H 1 1.764 0.022 . 1 . . . . 69 ARG HB2 . 17062 1 526 . 1 1 72 72 ARG HD3 H 1 3.129 0.003 . 1 . . . . 69 ARG HD3 . 17062 1 527 . 1 1 72 72 ARG HE H 1 7.164 0.013 . 1 . . . . 69 ARG HE . 17062 1 528 . 1 1 72 72 ARG HG2 H 1 1.321 0.010 . 1 . . . . 69 ARG HG2 . 17062 1 529 . 1 1 72 72 ARG N N 15 128.301 0.035 . 1 . . . . 69 ARG N . 17062 1 530 . 1 1 72 72 ARG NE N 15 114.701 0.007 . 1 . . . . 69 ARG NE . 17062 1 531 . 1 1 73 73 TRP H H 1 7.359 0.013 . 1 . . . . 70 TRP H . 17062 1 532 . 1 1 73 73 TRP HA H 1 5.308 0.008 . 1 . . . . 70 TRP HA . 17062 1 533 . 1 1 73 73 TRP HB2 H 1 2.857 0.014 . 1 . . . . 70 TRP HB2 . 17062 1 534 . 1 1 73 73 TRP HB3 H 1 3.216 0.011 . 1 . . . . 70 TRP HB3 . 17062 1 535 . 1 1 73 73 TRP HD1 H 1 6.723 0.007 . 1 . . . . 70 TRP HD1 . 17062 1 536 . 1 1 73 73 TRP HE1 H 1 9.835 0.011 . 1 . . . . 70 TRP HE1 . 17062 1 537 . 1 1 73 73 TRP HE3 H 1 6.770 0.012 . 1 . . . . 70 TRP HE3 . 17062 1 538 . 1 1 73 73 TRP HH2 H 1 6.646 0.014 . 1 . . . . 70 TRP HH2 . 17062 1 539 . 1 1 73 73 TRP HZ2 H 1 7.174 0.013 . 1 . . . . 70 TRP HZ2 . 17062 1 540 . 1 1 73 73 TRP HZ3 H 1 5.078 0.004 . 1 . . . . 70 TRP HZ3 . 17062 1 541 . 1 1 73 73 TRP N N 15 108.809 0.027 . 1 . . . . 70 TRP N . 17062 1 542 . 1 1 73 73 TRP NE1 N 15 129.305 0.015 . 1 . . . . 70 TRP NE1 . 17062 1 543 . 1 1 74 74 GLU H H 1 8.576 0.016 . 1 . . . . 71 GLU H . 17062 1 544 . 1 1 74 74 GLU HA H 1 3.671 0.007 . 1 . . . . 71 GLU HA . 17062 1 545 . 1 1 74 74 GLU HB2 H 1 1.777 0.013 . 2 . . . . 71 GLU HB2 . 17062 1 546 . 1 1 74 74 GLU HB3 H 1 2.188 0.013 . 2 . . . . 71 GLU HB3 . 17062 1 547 . 1 1 74 74 GLU HG2 H 1 2.536 0.000 . 2 . . . . 71 GLU HG2 . 17062 1 548 . 1 1 74 74 GLU HG3 H 1 2.604 0.013 . 2 . . . . 71 GLU HG3 . 17062 1 549 . 1 1 74 74 GLU N N 15 117.752 0.025 . 1 . . . . 71 GLU N . 17062 1 550 . 1 1 75 75 TYR H H 1 7.798 0.031 . 1 . . . . 72 TYR H . 17062 1 551 . 1 1 75 75 TYR HA H 1 5.019 0.008 . 1 . . . . 72 TYR HA . 17062 1 552 . 1 1 75 75 TYR HB2 H 1 2.690 0.016 . 2 . . . . 72 TYR HB2 . 17062 1 553 . 1 1 75 75 TYR HB3 H 1 3.371 0.020 . 2 . . . . 72 TYR HB3 . 17062 1 554 . 1 1 75 75 TYR HD1 H 1 7.480 0.006 . 3 . . . . 72 TYR HD1 . 17062 1 555 . 1 1 75 75 TYR HD2 H 1 7.480 0.006 . 3 . . . . 72 TYR HD2 . 17062 1 556 . 1 1 75 75 TYR HE1 H 1 7.107 0.008 . 3 . . . . 72 TYR HE1 . 17062 1 557 . 1 1 75 75 TYR HE2 H 1 7.107 0.008 . 3 . . . . 72 TYR HE2 . 17062 1 558 . 1 1 75 75 TYR N N 15 117.897 0.152 . 1 . . . . 72 TYR N . 17062 1 559 . 1 1 76 76 CYS H H 1 8.726 0.012 . 1 . . . . 73 CYS H . 17062 1 560 . 1 1 76 76 CYS HA H 1 4.862 0.011 . 1 . . . . 73 CYS HA . 17062 1 561 . 1 1 76 76 CYS HB2 H 1 3.075 0.018 . 1 . . . . 73 CYS HB2 . 17062 1 562 . 1 1 76 76 CYS N N 15 116.608 0.014 . 1 . . . . 73 CYS N . 17062 1 563 . 1 1 77 77 LYS H H 1 9.595 0.020 . 1 . . . . 74 LYS H . 17062 1 564 . 1 1 77 77 LYS HA H 1 4.449 0.006 . 1 . . . . 74 LYS HA . 17062 1 565 . 1 1 77 77 LYS HB2 H 1 1.394 0.013 . 2 . . . . 74 LYS HB2 . 17062 1 566 . 1 1 77 77 LYS HB3 H 1 1.890 0.011 . 2 . . . . 74 LYS HB3 . 17062 1 567 . 1 1 77 77 LYS HD2 H 1 1.648 0.012 . 1 . . . . 74 LYS HD2 . 17062 1 568 . 1 1 77 77 LYS HE2 H 1 2.943 0.014 . 1 . . . . 74 LYS HE2 . 17062 1 569 . 1 1 77 77 LYS HG2 H 1 0.658 0.010 . 2 . . . . 74 LYS HG2 . 17062 1 570 . 1 1 77 77 LYS HG3 H 1 1.175 0.013 . 2 . . . . 74 LYS HG3 . 17062 1 571 . 1 1 77 77 LYS N N 15 126.306 0.071 . 1 . . . . 74 LYS N . 17062 1 572 . 1 1 78 78 ILE H H 1 8.339 0.006 . 1 . . . . 75 ILE H . 17062 1 573 . 1 1 78 78 ILE HA H 1 4.512 0.005 . 1 . . . . 75 ILE HA . 17062 1 574 . 1 1 78 78 ILE HB H 1 1.570 0.011 . 1 . . . . 75 ILE HB . 17062 1 575 . 1 1 78 78 ILE HD11 H 1 0.301 0.006 . 1 . . . . 75 ILE HD11 . 17062 1 576 . 1 1 78 78 ILE HD12 H 1 0.301 0.006 . 1 . . . . 75 ILE HD12 . 17062 1 577 . 1 1 78 78 ILE HD13 H 1 0.301 0.006 . 1 . . . . 75 ILE HD13 . 17062 1 578 . 1 1 78 78 ILE HG12 H 1 0.763 0.007 . 2 . . . . 75 ILE HG12 . 17062 1 579 . 1 1 78 78 ILE HG13 H 1 1.051 0.010 . 2 . . . . 75 ILE HG13 . 17062 1 580 . 1 1 78 78 ILE HG21 H 1 0.639 0.010 . 1 . . . . 75 ILE HG21 . 17062 1 581 . 1 1 78 78 ILE HG22 H 1 0.639 0.010 . 1 . . . . 75 ILE HG22 . 17062 1 582 . 1 1 78 78 ILE HG23 H 1 0.639 0.010 . 1 . . . . 75 ILE HG23 . 17062 1 583 . 1 1 78 78 ILE N N 15 128.691 0.040 . 1 . . . . 75 ILE N . 17062 1 584 . 1 1 79 79 PRO HA H 1 3.980 0.016 . 1 . . . . 76 PRO HA . 17062 1 585 . 1 1 79 79 PRO HB2 H 1 1.973 0.015 . 2 . . . . 76 PRO HB2 . 17062 1 586 . 1 1 79 79 PRO HB3 H 1 2.346 0.016 . 2 . . . . 76 PRO HB3 . 17062 1 587 . 1 1 79 79 PRO HD2 H 1 3.727 0.009 . 2 . . . . 76 PRO HD2 . 17062 1 588 . 1 1 79 79 PRO HD3 H 1 3.816 0.013 . 2 . . . . 76 PRO HD3 . 17062 1 589 . 1 1 79 79 PRO HG2 H 1 2.025 0.021 . 2 . . . . 76 PRO HG2 . 17062 1 590 . 1 1 79 79 PRO HG3 H 1 2.130 0.005 . 2 . . . . 76 PRO HG3 . 17062 1 591 . 1 1 80 80 SER H H 1 8.850 0.010 . 1 . . . . 77 SER H . 17062 1 592 . 1 1 80 80 SER HA H 1 4.718 0.013 . 1 . . . . 77 SER HA . 17062 1 593 . 1 1 80 80 SER HB2 H 1 2.679 0.014 . 2 . . . . 77 SER HB2 . 17062 1 594 . 1 1 80 80 SER HB3 H 1 3.387 0.017 . 2 . . . . 77 SER HB3 . 17062 1 595 . 1 1 80 80 SER N N 15 122.923 0.065 . 1 . . . . 77 SER N . 17062 1 596 . 1 1 81 81 CYS H H 1 8.670 0.014 . 1 . . . . 78 CYS H . 17062 1 597 . 1 1 81 81 CYS HA H 1 4.672 0.005 . 1 . . . . 78 CYS HA . 17062 1 598 . 1 1 81 81 CYS HB2 H 1 2.632 0.014 . 2 . . . . 78 CYS HB2 . 17062 1 599 . 1 1 81 81 CYS HB3 H 1 2.783 0.013 . 2 . . . . 78 CYS HB3 . 17062 1 600 . 1 1 81 81 CYS N N 15 121.128 0.087 . 1 . . . . 78 CYS N . 17062 1 601 . 1 1 82 82 ASP H H 1 7.803 0.015 . 1 . . . . 79 ASP H . 17062 1 602 . 1 1 82 82 ASP HA H 1 4.245 0.009 . 1 . . . . 79 ASP HA . 17062 1 603 . 1 1 82 82 ASP HB2 H 1 3.715 0.008 . 2 . . . . 79 ASP HB2 . 17062 1 604 . 1 1 82 82 ASP HB3 H 1 3.862 0.007 . 2 . . . . 79 ASP HB3 . 17062 1 605 . 1 1 82 82 ASP N N 15 120.307 0.138 . 1 . . . . 79 ASP N . 17062 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 17062 _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 9 '2D 1H-15N HSQC' . . . 17062 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 3 3 GLN HE21 H 1 7.326 0.000 . 1 . . . . -1 GLN HE21 . 17062 2 2 . 1 1 3 3 GLN HE22 H 1 6.653 0.000 . 1 . . . . -1 GLN HE22 . 17062 2 3 . 1 1 3 3 GLN NE2 N 15 112.047 0.000 . 1 . . . . -1 GLN NE2 . 17062 2 4 . 1 1 4 4 CYS H H 1 7.932 0.000 . 1 . . . . 1 CYS H . 17062 2 5 . 1 1 4 4 CYS N N 15 115.850 0.000 . 1 . . . . 1 CYS N . 17062 2 6 . 1 1 5 5 LEU H H 1 9.318 0.000 . 1 . . . . 2 LEU H . 17062 2 7 . 1 1 5 5 LEU N N 15 121.534 0.000 . 1 . . . . 2 LEU N . 17062 2 8 . 1 1 6 6 LYS H H 1 9.085 0.000 . 1 . . . . 3 LYS H . 17062 2 9 . 1 1 6 6 LYS N N 15 130.948 0.000 . 1 . . . . 3 LYS N . 17062 2 10 . 1 1 8 8 THR H H 1 8.760 0.000 . 1 . . . . 5 THR H . 17062 2 11 . 1 1 8 8 THR N N 15 115.801 0.000 . 1 . . . . 5 THR N . 17062 2 12 . 1 1 9 9 GLY H H 1 8.704 0.000 . 1 . . . . 6 GLY H . 17062 2 13 . 1 1 9 9 GLY N N 15 107.609 0.000 . 1 . . . . 6 GLY N . 17062 2 14 . 1 1 10 10 GLU H H 1 8.759 0.000 . 1 . . . . 7 GLU H . 17062 2 15 . 1 1 10 10 GLU N N 15 122.721 0.000 . 1 . . . . 7 GLU N . 17062 2 16 . 1 1 11 11 ASN HD21 H 1 7.634 0.000 . 1 . . . . 8 ASN HD21 . 17062 2 17 . 1 1 11 11 ASN HD22 H 1 6.493 0.000 . 1 . . . . 8 ASN HD22 . 17062 2 18 . 1 1 11 11 ASN ND2 N 15 111.777 0.000 . 1 . . . . 8 ASN ND2 . 17062 2 19 . 1 1 12 12 TYR H H 1 7.492 0.000 . 1 . . . . 9 TYR H . 17062 2 20 . 1 1 12 12 TYR N N 15 119.908 0.000 . 1 . . . . 9 TYR N . 17062 2 21 . 1 1 13 13 ARG H H 1 8.639 0.000 . 1 . . . . 10 ARG H . 17062 2 22 . 1 1 13 13 ARG N N 15 128.689 0.000 . 1 . . . . 10 ARG N . 17062 2 23 . 1 1 15 15 ASN H H 1 7.983 0.000 . 1 . . . . 12 ASN H . 17062 2 24 . 1 1 15 15 ASN HD21 H 1 7.832 0.000 . 1 . . . . 12 ASN HD21 . 17062 2 25 . 1 1 15 15 ASN HD22 H 1 7.081 0.000 . 1 . . . . 12 ASN HD22 . 17062 2 26 . 1 1 15 15 ASN N N 15 114.386 0.000 . 1 . . . . 12 ASN N . 17062 2 27 . 1 1 15 15 ASN ND2 N 15 111.072 0.000 . 1 . . . . 12 ASN ND2 . 17062 2 28 . 1 1 16 16 VAL H H 1 7.441 0.000 . 1 . . . . 13 VAL H . 17062 2 29 . 1 1 16 16 VAL N N 15 121.420 0.000 . 1 . . . . 13 VAL N . 17062 2 30 . 1 1 17 17 ALA H H 1 8.685 0.000 . 1 . . . . 14 ALA H . 17062 2 31 . 1 1 17 17 ALA N N 15 131.833 0.000 . 1 . . . . 14 ALA N . 17062 2 32 . 1 1 18 18 VAL H H 1 7.401 0.000 . 1 . . . . 15 VAL H . 17062 2 33 . 1 1 18 18 VAL N N 15 117.542 0.000 . 1 . . . . 15 VAL N . 17062 2 34 . 1 1 19 19 THR H H 1 8.908 0.000 . 1 . . . . 16 THR H . 17062 2 35 . 1 1 19 19 THR N N 15 113.983 0.000 . 1 . . . . 16 THR N . 17062 2 36 . 1 1 20 20 VAL H H 1 8.915 0.000 . 1 . . . . 17 VAL H . 17062 2 37 . 1 1 20 20 VAL N N 15 117.352 0.000 . 1 . . . . 17 VAL N . 17062 2 38 . 1 1 21 21 SER H H 1 7.918 0.000 . 1 . . . . 18 SER H . 17062 2 39 . 1 1 21 21 SER N N 15 113.900 0.000 . 1 . . . . 18 SER N . 17062 2 40 . 1 1 22 22 GLY H H 1 8.046 0.000 . 1 . . . . 19 GLY H . 17062 2 41 . 1 1 22 22 GLY N N 15 107.802 0.000 . 1 . . . . 19 GLY N . 17062 2 42 . 1 1 23 23 HIS H H 1 7.111 0.000 . 1 . . . . 20 HIS H . 17062 2 43 . 1 1 23 23 HIS N N 15 119.171 0.000 . 1 . . . . 20 HIS N . 17062 2 44 . 1 1 24 24 THR H H 1 9.293 0.000 . 1 . . . . 21 THR H . 17062 2 45 . 1 1 24 24 THR N N 15 119.913 0.000 . 1 . . . . 21 THR N . 17062 2 46 . 1 1 25 25 CYS H H 1 7.966 0.000 . 1 . . . . 22 CYS H . 17062 2 47 . 1 1 25 25 CYS N N 15 124.049 0.000 . 1 . . . . 22 CYS N . 17062 2 48 . 1 1 26 26 GLN H H 1 9.556 0.000 . 1 . . . . 23 GLN H . 17062 2 49 . 1 1 26 26 GLN HE21 H 1 5.909 0.000 . 1 . . . . 23 GLN HE21 . 17062 2 50 . 1 1 26 26 GLN HE22 H 1 7.587 0.000 . 1 . . . . 23 GLN HE22 . 17062 2 51 . 1 1 26 26 GLN N N 15 127.362 0.000 . 1 . . . . 23 GLN N . 17062 2 52 . 1 1 26 26 GLN NE2 N 15 108.449 0.000 . 1 . . . . 23 GLN NE2 . 17062 2 53 . 1 1 27 27 HIS H H 1 9.001 0.000 . 1 . . . . 24 HIS H . 17062 2 54 . 1 1 27 27 HIS N N 15 128.335 0.000 . 1 . . . . 24 HIS N . 17062 2 55 . 1 1 28 28 TRP H H 1 7.719 0.000 . 1 . . . . 25 TRP H . 17062 2 56 . 1 1 28 28 TRP HE1 H 1 11.546 0.000 . 1 . . . . 25 TRP HE1 . 17062 2 57 . 1 1 28 28 TRP N N 15 124.418 0.000 . 1 . . . . 25 TRP N . 17062 2 58 . 1 1 28 28 TRP NE1 N 15 132.096 0.000 . 1 . . . . 25 TRP NE1 . 17062 2 59 . 1 1 29 29 SER H H 1 8.626 0.000 . 1 . . . . 26 SER H . 17062 2 60 . 1 1 29 29 SER N N 15 107.436 0.000 . 1 . . . . 26 SER N . 17062 2 61 . 1 1 30 30 ALA H H 1 8.046 0.000 . 1 . . . . 27 ALA H . 17062 2 62 . 1 1 30 30 ALA N N 15 125.283 0.000 . 1 . . . . 27 ALA N . 17062 2 63 . 1 1 31 31 GLN H H 1 8.489 0.000 . 1 . . . . 28 GLN H . 17062 2 64 . 1 1 31 31 GLN HE21 H 1 7.344 0.000 . 1 . . . . 28 GLN HE21 . 17062 2 65 . 1 1 31 31 GLN HE22 H 1 5.852 0.000 . 1 . . . . 28 GLN HE22 . 17062 2 66 . 1 1 31 31 GLN N N 15 117.674 0.000 . 1 . . . . 28 GLN N . 17062 2 67 . 1 1 31 31 GLN NE2 N 15 112.594 0.000 . 1 . . . . 28 GLN NE2 . 17062 2 68 . 1 1 32 32 THR H H 1 6.813 0.000 . 1 . . . . 29 THR H . 17062 2 69 . 1 1 32 32 THR N N 15 112.136 0.000 . 1 . . . . 29 THR N . 17062 2 70 . 1 1 34 34 HIS H H 1 8.313 0.000 . 1 . . . . 31 HIS H . 17062 2 71 . 1 1 34 34 HIS N N 15 122.008 0.000 . 1 . . . . 31 HIS N . 17062 2 72 . 1 1 35 35 THR H H 1 8.662 0.000 . 1 . . . . 32 THR H . 17062 2 73 . 1 1 35 35 THR N N 15 116.983 0.000 . 1 . . . . 32 THR N . 17062 2 74 . 1 1 36 36 HIS H H 1 9.619 0.000 . 1 . . . . 33 HIS H . 17062 2 75 . 1 1 36 36 HIS N N 15 122.837 0.000 . 1 . . . . 33 HIS N . 17062 2 76 . 1 1 37 37 ASN H H 1 8.833 0.000 . 1 . . . . 34 ASN H . 17062 2 77 . 1 1 37 37 ASN HD21 H 1 6.981 0.000 . 1 . . . . 34 ASN HD21 . 17062 2 78 . 1 1 37 37 ASN HD22 H 1 7.095 0.000 . 1 . . . . 34 ASN HD22 . 17062 2 79 . 1 1 37 37 ASN N N 15 117.567 0.000 . 1 . . . . 34 ASN N . 17062 2 80 . 1 1 37 37 ASN ND2 N 15 112.086 0.000 . 1 . . . . 34 ASN ND2 . 17062 2 81 . 1 1 39 39 THR H H 1 7.336 0.000 . 1 . . . . 36 THR H . 17062 2 82 . 1 1 39 39 THR N N 15 104.386 0.000 . 1 . . . . 36 THR N . 17062 2 83 . 1 1 41 41 GLU H H 1 8.357 0.000 . 1 . . . . 38 GLU H . 17062 2 84 . 1 1 41 41 GLU N N 15 113.128 0.000 . 1 . . . . 38 GLU N . 17062 2 85 . 1 1 42 42 ASN H H 1 7.823 0.000 . 1 . . . . 39 ASN H . 17062 2 86 . 1 1 42 42 ASN HD21 H 1 6.987 0.000 . 1 . . . . 39 ASN HD21 . 17062 2 87 . 1 1 42 42 ASN HD22 H 1 7.674 0.000 . 1 . . . . 39 ASN HD22 . 17062 2 88 . 1 1 42 42 ASN N N 15 117.627 0.000 . 1 . . . . 39 ASN N . 17062 2 89 . 1 1 42 42 ASN ND2 N 15 110.852 0.000 . 1 . . . . 39 ASN ND2 . 17062 2 90 . 1 1 43 43 PHE H H 1 7.545 0.000 . 1 . . . . 40 PHE H . 17062 2 91 . 1 1 43 43 PHE N N 15 116.798 0.000 . 1 . . . . 40 PHE N . 17062 2 92 . 1 1 46 46 LYS H H 1 7.332 0.000 . 1 . . . . 43 LYS H . 17062 2 93 . 1 1 46 46 LYS N N 15 117.221 0.000 . 1 . . . . 43 LYS N . 17062 2 94 . 1 1 47 47 ASN H H 1 8.075 0.000 . 1 . . . . 44 ASN H . 17062 2 95 . 1 1 47 47 ASN HD21 H 1 6.820 0.000 . 1 . . . . 44 ASN HD21 . 17062 2 96 . 1 1 47 47 ASN HD22 H 1 7.879 0.000 . 1 . . . . 44 ASN HD22 . 17062 2 97 . 1 1 47 47 ASN N N 15 114.751 0.000 . 1 . . . . 44 ASN N . 17062 2 98 . 1 1 47 47 ASN ND2 N 15 112.673 0.000 . 1 . . . . 44 ASN ND2 . 17062 2 99 . 1 1 48 48 LEU H H 1 9.045 0.000 . 1 . . . . 45 LEU H . 17062 2 100 . 1 1 48 48 LEU N N 15 122.371 0.000 . 1 . . . . 45 LEU N . 17062 2 101 . 1 1 49 49 ASP H H 1 7.555 0.000 . 1 . . . . 46 ASP H . 17062 2 102 . 1 1 49 49 ASP N N 15 123.419 0.000 . 1 . . . . 46 ASP N . 17062 2 103 . 1 1 50 50 GLU H H 1 8.788 0.000 . 1 . . . . 47 GLU H . 17062 2 104 . 1 1 50 50 GLU N N 15 115.456 0.000 . 1 . . . . 47 GLU N . 17062 2 105 . 1 1 51 51 ASN H H 1 7.378 0.000 . 1 . . . . 48 ASN H . 17062 2 106 . 1 1 51 51 ASN HD21 H 1 7.504 0.000 . 1 . . . . 48 ASN HD21 . 17062 2 107 . 1 1 51 51 ASN HD22 H 1 6.918 0.000 . 1 . . . . 48 ASN HD22 . 17062 2 108 . 1 1 51 51 ASN N N 15 122.445 0.000 . 1 . . . . 48 ASN N . 17062 2 109 . 1 1 51 51 ASN ND2 N 15 108.176 0.000 . 1 . . . . 48 ASN ND2 . 17062 2 110 . 1 1 52 52 TYR H H 1 7.522 0.000 . 1 . . . . 49 TYR H . 17062 2 111 . 1 1 52 52 TYR N N 15 114.379 0.000 . 1 . . . . 49 TYR N . 17062 2 112 . 1 1 53 53 CYS H H 1 9.355 0.000 . 1 . . . . 50 CYS H . 17062 2 113 . 1 1 53 53 CYS N N 15 118.619 0.000 . 1 . . . . 50 CYS N . 17062 2 114 . 1 1 54 54 ARG H H 1 9.166 0.000 . 1 . . . . 51 ARG H . 17062 2 115 . 1 1 54 54 ARG N N 15 123.898 0.000 . 1 . . . . 51 ARG N . 17062 2 116 . 1 1 55 55 ASN H H 1 8.587 0.000 . 1 . . . . 52 ASN H . 17062 2 117 . 1 1 55 55 ASN HD21 H 1 6.919 0.000 . 1 . . . . 52 ASN HD21 . 17062 2 118 . 1 1 55 55 ASN N N 15 112.719 0.000 . 1 . . . . 52 ASN N . 17062 2 119 . 1 1 55 55 ASN ND2 N 15 106.231 0.000 . 1 . . . . 52 ASN ND2 . 17062 2 120 . 1 1 57 57 ASP H H 1 9.033 0.000 . 1 . . . . 54 ASP H . 17062 2 121 . 1 1 57 57 ASP N N 15 116.062 0.000 . 1 . . . . 54 ASP N . 17062 2 122 . 1 1 58 58 GLY H H 1 8.023 0.000 . 1 . . . . 55 GLY H . 17062 2 123 . 1 1 58 58 GLY N N 15 108.998 0.000 . 1 . . . . 55 GLY N . 17062 2 124 . 1 1 59 59 LYS H H 1 8.777 0.000 . 1 . . . . 56 LYS H . 17062 2 125 . 1 1 59 59 LYS N N 15 119.357 0.000 . 1 . . . . 56 LYS N . 17062 2 126 . 1 1 60 60 ARG H H 1 7.993 0.000 . 1 . . . . 57 ARG H . 17062 2 127 . 1 1 60 60 ARG N N 15 116.384 0.000 . 1 . . . . 57 ARG N . 17062 2 128 . 1 1 61 61 ALA H H 1 7.696 0.000 . 1 . . . . 58 ALA H . 17062 2 129 . 1 1 61 61 ALA N N 15 118.400 0.000 . 1 . . . . 58 ALA N . 17062 2 130 . 1 1 63 63 TRP H H 1 9.228 0.000 . 1 . . . . 60 TRP H . 17062 2 131 . 1 1 63 63 TRP HE1 H 1 10.463 0.000 . 1 . . . . 60 TRP HE1 . 17062 2 132 . 1 1 63 63 TRP N N 15 121.866 0.000 . 1 . . . . 60 TRP N . 17062 2 133 . 1 1 63 63 TRP NE1 N 15 130.031 0.000 . 1 . . . . 60 TRP NE1 . 17062 2 134 . 1 1 64 64 CYS H H 1 8.501 0.000 . 1 . . . . 61 CYS H . 17062 2 135 . 1 1 64 64 CYS N N 15 108.828 0.000 . 1 . . . . 61 CYS N . 17062 2 136 . 1 1 65 65 HIS H H 1 7.509 0.000 . 1 . . . . 62 HIS H . 17062 2 137 . 1 1 65 65 HIS N N 15 119.378 0.000 . 1 . . . . 62 HIS N . 17062 2 138 . 1 1 66 66 THR H H 1 7.436 0.000 . 1 . . . . 63 THR H . 17062 2 139 . 1 1 66 66 THR N N 15 111.902 0.000 . 1 . . . . 63 THR N . 17062 2 140 . 1 1 67 67 THR H H 1 8.500 0.000 . 1 . . . . 64 THR H . 17062 2 141 . 1 1 67 67 THR N N 15 104.276 0.000 . 1 . . . . 64 THR N . 17062 2 142 . 1 1 68 68 ASN H H 1 8.915 0.000 . 1 . . . . 65 ASN H . 17062 2 143 . 1 1 68 68 ASN HD21 H 1 6.842 0.000 . 1 . . . . 65 ASN HD21 . 17062 2 144 . 1 1 68 68 ASN HD22 H 1 7.497 0.000 . 1 . . . . 65 ASN HD22 . 17062 2 145 . 1 1 68 68 ASN N N 15 123.691 0.000 . 1 . . . . 65 ASN N . 17062 2 146 . 1 1 68 68 ASN ND2 N 15 112.277 0.000 . 1 . . . . 65 ASN ND2 . 17062 2 147 . 1 1 69 69 SER H H 1 8.738 0.000 . 1 . . . . 66 SER H . 17062 2 148 . 1 1 69 69 SER N N 15 117.683 0.000 . 1 . . . . 66 SER N . 17062 2 149 . 1 1 70 70 GLN H H 1 8.469 0.000 . 1 . . . . 67 GLN H . 17062 2 150 . 1 1 70 70 GLN HE21 H 1 6.673 0.000 . 1 . . . . 67 GLN HE21 . 17062 2 151 . 1 1 70 70 GLN HE22 H 1 7.111 0.000 . 1 . . . . 67 GLN HE22 . 17062 2 152 . 1 1 70 70 GLN N N 15 117.179 0.000 . 1 . . . . 67 GLN N . 17062 2 153 . 1 1 70 70 GLN NE2 N 15 109.663 0.000 . 1 . . . . 67 GLN NE2 . 17062 2 154 . 1 1 71 71 VAL H H 1 7.469 0.000 . 1 . . . . 68 VAL H . 17062 2 155 . 1 1 71 71 VAL N N 15 120.880 0.000 . 1 . . . . 68 VAL N . 17062 2 156 . 1 1 72 72 ARG H H 1 8.574 0.000 . 1 . . . . 69 ARG H . 17062 2 157 . 1 1 72 72 ARG N N 15 128.191 0.000 . 1 . . . . 69 ARG N . 17062 2 158 . 1 1 73 73 TRP H H 1 7.311 0.000 . 1 . . . . 70 TRP H . 17062 2 159 . 1 1 73 73 TRP HE1 H 1 9.828 0.000 . 1 . . . . 70 TRP HE1 . 17062 2 160 . 1 1 73 73 TRP N N 15 107.852 0.000 . 1 . . . . 70 TRP N . 17062 2 161 . 1 1 73 73 TRP NE1 N 15 129.208 0.000 . 1 . . . . 70 TRP NE1 . 17062 2 162 . 1 1 74 74 GLU H H 1 8.563 0.000 . 1 . . . . 71 GLU H . 17062 2 163 . 1 1 74 74 GLU N N 15 117.997 0.000 . 1 . . . . 71 GLU N . 17062 2 164 . 1 1 75 75 TYR H H 1 7.638 0.000 . 1 . . . . 72 TYR H . 17062 2 165 . 1 1 75 75 TYR N N 15 118.192 0.000 . 1 . . . . 72 TYR N . 17062 2 166 . 1 1 76 76 CYS H H 1 8.728 0.000 . 1 . . . . 73 CYS H . 17062 2 167 . 1 1 76 76 CYS N N 15 116.527 0.000 . 1 . . . . 73 CYS N . 17062 2 168 . 1 1 77 77 LYS H H 1 9.565 0.000 . 1 . . . . 74 LYS H . 17062 2 169 . 1 1 77 77 LYS N N 15 126.311 0.000 . 1 . . . . 74 LYS N . 17062 2 170 . 1 1 78 78 ILE H H 1 8.305 0.000 . 1 . . . . 75 ILE H . 17062 2 171 . 1 1 78 78 ILE N N 15 128.554 0.000 . 1 . . . . 75 ILE N . 17062 2 172 . 1 1 80 80 SER H H 1 8.824 0.000 . 1 . . . . 77 SER H . 17062 2 173 . 1 1 80 80 SER N N 15 122.860 0.000 . 1 . . . . 77 SER N . 17062 2 174 . 1 1 81 81 CYS H H 1 8.649 0.000 . 1 . . . . 78 CYS H . 17062 2 175 . 1 1 81 81 CYS N N 15 121.146 0.000 . 1 . . . . 78 CYS N . 17062 2 176 . 1 1 82 82 ASP H H 1 7.792 0.000 . 1 . . . . 79 ASP H . 17062 2 177 . 1 1 82 82 ASP N N 15 120.266 0.000 . 1 . . . . 79 ASP N . 17062 2 stop_ save_