data_30064 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30064 _Entry.Title ; NMR structure of Excalibur domain of CbpL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-04-08 _Entry.Accession_date 2016-04-08 _Entry.Last_release_date 2016-12-08 _Entry.Original_release_date 2016-12-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 D. Pantoja-Uceda D. . . . 30064 2 M. Trevino M. A. . . 30064 3 M. Bruix M. . . . 30064 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Choline-binding Protein L' . 30064 Excalibur . 30064 'Pneumococcal Adhesion' . 30064 hydrolase . 30064 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30064 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 165 30064 '15N chemical shifts' 49 30064 '1H chemical shifts' 287 30064 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 . . 2016-12-09 . original BMRB . 30064 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5J8T 'BMRB Entry Tracking System' 30064 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30064 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27917891 _Citation.Full_citation . _Citation.Title ; Modular Architecture and Unique Teichoic Acid Recognition Features of Choline-Binding Protein L (CbpL) Contributing to Pneumococcal Pathogenesis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 38094 _Citation.Page_last 38094 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Gutierrez-Fernandez J. . . . 30064 1 2 M. Saleh M. . . . 30064 1 3 M. Alcorlo M. . . . 30064 1 4 A. Gomez-Mejia A. . . . 30064 1 5 D. Pantoja-Uceda D. . . . 30064 1 6 M. Trevino M. A. . . 30064 1 7 F. Voss F. . . . 30064 1 8 M. Abdullah M. R. . . 30064 1 9 S. Galan-Bartual S. . . . 30064 1 10 J. Seinen J. . . . 30064 1 11 P. Sanchez-Murcia P. A. . . 30064 1 12 F. Gago F. . . . 30064 1 13 M. Bruix M. . . . 30064 1 14 S. Hammerschmidt S. . . . 30064 1 15 J. Hermoso J. A. . . 30064 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30064 _Assembly.ID 1 _Assembly.Name 'Choline binding protein (E.C.3.2.1.96)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30064 1 2 'CALCIUM ION' 2 $entity_CA B A no . . . . . . 30064 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30064 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GASEENIHFSSCKEAWANGY SDIHEGEPGYSAKLDRDHDG VACELKN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 47 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 3.2.1.96 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5145.461 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The first three residues GAS correspond to the tag used in the production . The first residue of the protein is the first E in the sequence with the number 24 ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 24 GLY . 30064 1 2 25 ALA . 30064 1 3 26 SER . 30064 1 4 27 GLU . 30064 1 5 28 GLU . 30064 1 6 29 ASN . 30064 1 7 30 ILE . 30064 1 8 31 HIS . 30064 1 9 32 PHE . 30064 1 10 33 SER . 30064 1 11 34 SER . 30064 1 12 35 CYS . 30064 1 13 36 LYS . 30064 1 14 37 GLU . 30064 1 15 38 ALA . 30064 1 16 39 TRP . 30064 1 17 40 ALA . 30064 1 18 41 ASN . 30064 1 19 42 GLY . 30064 1 20 43 TYR . 30064 1 21 44 SER . 30064 1 22 45 ASP . 30064 1 23 46 ILE . 30064 1 24 47 HIS . 30064 1 25 48 GLU . 30064 1 26 49 GLY . 30064 1 27 50 GLU . 30064 1 28 51 PRO . 30064 1 29 52 GLY . 30064 1 30 53 TYR . 30064 1 31 54 SER . 30064 1 32 55 ALA . 30064 1 33 56 LYS . 30064 1 34 57 LEU . 30064 1 35 58 ASP . 30064 1 36 59 ARG . 30064 1 37 60 ASP . 30064 1 38 61 HIS . 30064 1 39 62 ASP . 30064 1 40 63 GLY . 30064 1 41 64 VAL . 30064 1 42 65 ALA . 30064 1 43 66 CYS . 30064 1 44 67 GLU . 30064 1 45 68 LEU . 30064 1 46 69 LYS . 30064 1 47 70 ASN . 30064 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30064 1 . ALA 2 2 30064 1 . SER 3 3 30064 1 . GLU 4 4 30064 1 . GLU 5 5 30064 1 . ASN 6 6 30064 1 . ILE 7 7 30064 1 . HIS 8 8 30064 1 . PHE 9 9 30064 1 . SER 10 10 30064 1 . SER 11 11 30064 1 . CYS 12 12 30064 1 . LYS 13 13 30064 1 . GLU 14 14 30064 1 . ALA 15 15 30064 1 . TRP 16 16 30064 1 . ALA 17 17 30064 1 . ASN 18 18 30064 1 . GLY 19 19 30064 1 . TYR 20 20 30064 1 . SER 21 21 30064 1 . ASP 22 22 30064 1 . ILE 23 23 30064 1 . HIS 24 24 30064 1 . GLU 25 25 30064 1 . GLY 26 26 30064 1 . GLU 27 27 30064 1 . PRO 28 28 30064 1 . GLY 29 29 30064 1 . TYR 30 30 30064 1 . SER 31 31 30064 1 . ALA 32 32 30064 1 . LYS 33 33 30064 1 . LEU 34 34 30064 1 . ASP 35 35 30064 1 . ARG 36 36 30064 1 . ASP 37 37 30064 1 . HIS 38 38 30064 1 . ASP 39 39 30064 1 . GLY 40 40 30064 1 . VAL 41 41 30064 1 . ALA 42 42 30064 1 . CYS 43 43 30064 1 . GLU 44 44 30064 1 . LEU 45 45 30064 1 . LYS 46 46 30064 1 . ASN 47 47 30064 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 30064 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 30064 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 30064 2 CA 'Three letter code' 30064 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 30064 2 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 30064 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1313 organism . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae' . . Bacteria . Streptococcus pneumoniae . . . . . . . . . . . 'lytB_2, ERS020147_00413' . 30064 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 30064 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . pETTEV28 . . . . . . 30064 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 30064 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 30064 CA InChI=1S/Ca/q+2 InChI InChI 1.03 30064 CA [Ca++] SMILES CACTVS 3.341 30064 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 30064 CA [Ca+2] SMILES ACDLabs 10.04 30064 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 30064 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30064 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 30064 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30064 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30064 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30064 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS, 90% H2O/10% D2O' _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 'Excalibur domain of CbpL' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 30064 1 2 CaCl2 'natural abundance' . . . . . . 3 . . mM . . . . 30064 1 3 DSS 'natural abundance' . . . . . . 1 . . % . . . . 30064 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30064 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS, 90% H2O/10% D2O' _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 'Excalibur domain of CbpL' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 30064 2 2 CaCl2 'natural abundance' . . . . . . 3 . . mM . . . . 30064 2 3 DSS 'natural abundance' . . . . . . 1 . . % . . . . 30064 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30064 _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 pH 5.5 . pH 30064 1 pressure 1 . atm 30064 1 temperature 298 . K 30064 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30064 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30064 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30064 1 processing 30064 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30064 _Software.ID 2 _Software.Name NMRPipe _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30064 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30064 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30064 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30064 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30064 3 'peak picking' 30064 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30064 _Software.ID 4 _Software.Name NMRView _Software.Version 5.0.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30064 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30064 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30064 _Software.ID 5 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30064 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30064 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30064 _Software.ID 6 _Software.Name AMBER _Software.Version 9.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 30064 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30064 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30064 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equiped with cryoprobe TCI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30064 _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 NMR_spectrometer_1 Bruker Avance . 800 . . . 30064 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 30064 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 6 '3D HNCOi' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 7 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 8 '3D HNCAi' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 9 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 10 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 11 '3D H(CCCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 12 '3D (H)CC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 13 '3D HC(C)H-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 14 '3D (H)CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 15 '3D H(NCOCA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 16 '3D (H)N(COCA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30064 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30064 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30064 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30064 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30064 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30064 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30064 1 2 '2D 1H-13C HSQC' . . . 30064 1 3 '2D 1H-1H TOCSY' . . . 30064 1 4 '2D 1H-1H NOESY' . . . 30064 1 5 '3D HNCO' . . . 30064 1 6 '3D HNCOi' . . . 30064 1 9 '3D HNCACB' . . . 30064 1 10 '3D CBCA(CO)NH' . . . 30064 1 13 '3D HC(C)H-TOCSY' . . . 30064 1 14 '3D (H)CCH-TOCSY' . . . 30064 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 30064 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 GLY HA2 H 1 3.232 0.037 . 2 . . . . 24 GLY HA2 . 30064 1 2 . 1 1 1 1 GLY HA3 H 1 3.871 0.025 . 2 . . . . 24 GLY HA3 . 30064 1 3 . 1 1 1 1 GLY CA C 13 43.289 0.059 . 1 . . . . 24 GLY CA . 30064 1 4 . 1 1 2 2 ALA H H 1 8.600 0.009 . 1 . . . . 25 ALA H . 30064 1 5 . 1 1 2 2 ALA HA H 1 4.339 0.036 . 1 . . . . 25 ALA HA . 30064 1 6 . 1 1 2 2 ALA HB1 H 1 1.372 0.029 . 1 . . . . 25 ALA HB1 . 30064 1 7 . 1 1 2 2 ALA HB2 H 1 1.372 0.029 . 1 . . . . 25 ALA HB2 . 30064 1 8 . 1 1 2 2 ALA HB3 H 1 1.372 0.029 . 1 . . . . 25 ALA HB3 . 30064 1 9 . 1 1 2 2 ALA C C 13 178.025 0.000 . 1 . . . . 25 ALA C . 30064 1 10 . 1 1 2 2 ALA CA C 13 52.861 0.084 . 1 . . . . 25 ALA CA . 30064 1 11 . 1 1 2 2 ALA CB C 13 19.197 0.056 . 1 . . . . 25 ALA CB . 30064 1 12 . 1 1 2 2 ALA N N 15 124.286 0.066 . 1 . . . . 25 ALA N . 30064 1 13 . 1 1 3 3 SER H H 1 8.416 0.020 . 1 . . . . 26 SER H . 30064 1 14 . 1 1 3 3 SER HA H 1 4.374 0.031 . 1 . . . . 26 SER HA . 30064 1 15 . 1 1 3 3 SER HB2 H 1 3.811 0.008 . 2 . . . . 26 SER HB2 . 30064 1 16 . 1 1 3 3 SER HB3 H 1 3.852 0.006 . 2 . . . . 26 SER HB3 . 30064 1 17 . 1 1 3 3 SER C C 13 174.832 0.000 . 1 . . . . 26 SER C . 30064 1 18 . 1 1 3 3 SER CA C 13 58.709 0.093 . 1 . . . . 26 SER CA . 30064 1 19 . 1 1 3 3 SER CB C 13 63.693 0.110 . 1 . . . . 26 SER CB . 30064 1 20 . 1 1 3 3 SER N N 15 115.189 0.054 . 1 . . . . 26 SER N . 30064 1 21 . 1 1 4 4 GLU H H 1 8.366 0.012 . 1 . . . . 27 GLU H . 30064 1 22 . 1 1 4 4 GLU HA H 1 4.277 0.034 . 1 . . . . 27 GLU HA . 30064 1 23 . 1 1 4 4 GLU HB2 H 1 1.934 0.039 . 2 . . . . 27 GLU HB2 . 30064 1 24 . 1 1 4 4 GLU HB3 H 1 2.055 0.027 . 2 . . . . 27 GLU HB3 . 30064 1 25 . 1 1 4 4 GLU HG2 H 1 2.304 0.021 . 2 . . . . 27 GLU HG2 . 30064 1 26 . 1 1 4 4 GLU HG3 H 1 2.304 0.021 . 2 . . . . 27 GLU HG3 . 30064 1 27 . 1 1 4 4 GLU C C 13 176.393 0.000 . 1 . . . . 27 GLU C . 30064 1 28 . 1 1 4 4 GLU CA C 13 56.749 0.096 . 1 . . . . 27 GLU CA . 30064 1 29 . 1 1 4 4 GLU CB C 13 29.675 0.093 . 1 . . . . 27 GLU CB . 30064 1 30 . 1 1 4 4 GLU CG C 13 35.425 0.090 . 1 . . . . 27 GLU CG . 30064 1 31 . 1 1 4 4 GLU N N 15 122.385 0.038 . 1 . . . . 27 GLU N . 30064 1 32 . 1 1 5 5 GLU H H 1 8.206 0.012 . 1 . . . . 28 GLU H . 30064 1 33 . 1 1 5 5 GLU HA H 1 4.217 0.037 . 1 . . . . 28 GLU HA . 30064 1 34 . 1 1 5 5 GLU HB2 H 1 1.888 0.033 . 2 . . . . 28 GLU HB2 . 30064 1 35 . 1 1 5 5 GLU HB3 H 1 2.008 0.030 . 2 . . . . 28 GLU HB3 . 30064 1 36 . 1 1 5 5 GLU HG2 H 1 2.275 0.020 . 2 . . . . 28 GLU HG2 . 30064 1 37 . 1 1 5 5 GLU HG3 H 1 2.275 0.020 . 2 . . . . 28 GLU HG3 . 30064 1 38 . 1 1 5 5 GLU C C 13 175.994 0.000 . 1 . . . . 28 GLU C . 30064 1 39 . 1 1 5 5 GLU CA C 13 56.694 0.107 . 1 . . . . 28 GLU CA . 30064 1 40 . 1 1 5 5 GLU CB C 13 29.800 0.076 . 1 . . . . 28 GLU CB . 30064 1 41 . 1 1 5 5 GLU CG C 13 35.246 0.106 . 1 . . . . 28 GLU CG . 30064 1 42 . 1 1 5 5 GLU N N 15 120.797 0.009 . 1 . . . . 28 GLU N . 30064 1 43 . 1 1 6 6 ASN H H 1 8.263 0.006 . 1 . . . . 29 ASN H . 30064 1 44 . 1 1 6 6 ASN HA H 1 4.621 0.042 . 1 . . . . 29 ASN HA . 30064 1 45 . 1 1 6 6 ASN HB2 H 1 2.625 0.036 . 2 . . . . 29 ASN HB2 . 30064 1 46 . 1 1 6 6 ASN HB3 H 1 2.733 0.045 . 2 . . . . 29 ASN HB3 . 30064 1 47 . 1 1 6 6 ASN HD21 H 1 6.831 0.006 . 2 . . . . 29 ASN HD21 . 30064 1 48 . 1 1 6 6 ASN HD22 H 1 7.499 0.004 . 2 . . . . 29 ASN HD22 . 30064 1 49 . 1 1 6 6 ASN C C 13 174.304 0.000 . 1 . . . . 29 ASN C . 30064 1 50 . 1 1 6 6 ASN CA C 13 52.974 0.036 . 1 . . . . 29 ASN CA . 30064 1 51 . 1 1 6 6 ASN CB C 13 38.698 0.177 . 1 . . . . 29 ASN CB . 30064 1 52 . 1 1 6 6 ASN N N 15 119.797 0.010 . 1 . . . . 29 ASN N . 30064 1 53 . 1 1 6 6 ASN ND2 N 15 113.001 0.002 . 1 . . . . 29 ASN ND2 . 30064 1 54 . 1 1 7 7 ILE H H 1 7.650 0.010 . 1 . . . . 30 ILE H . 30064 1 55 . 1 1 7 7 ILE HA H 1 3.756 0.036 . 1 . . . . 30 ILE HA . 30064 1 56 . 1 1 7 7 ILE HB H 1 1.365 0.037 . 1 . . . . 30 ILE HB . 30064 1 57 . 1 1 7 7 ILE HG12 H 1 0.753 0.037 . 1 . . . . 30 ILE HG12 . 30064 1 58 . 1 1 7 7 ILE HG13 H 1 1.077 0.041 . 1 . . . . 30 ILE HG13 . 30064 1 59 . 1 1 7 7 ILE HG21 H 1 0.184 0.035 . 1 . . . . 30 ILE HG21 . 30064 1 60 . 1 1 7 7 ILE HG22 H 1 0.184 0.035 . 1 . . . . 30 ILE HG22 . 30064 1 61 . 1 1 7 7 ILE HG23 H 1 0.184 0.035 . 1 . . . . 30 ILE HG23 . 30064 1 62 . 1 1 7 7 ILE HD11 H 1 0.602 0.036 . 1 . . . . 30 ILE HD11 . 30064 1 63 . 1 1 7 7 ILE HD12 H 1 0.602 0.036 . 1 . . . . 30 ILE HD12 . 30064 1 64 . 1 1 7 7 ILE HD13 H 1 0.602 0.036 . 1 . . . . 30 ILE HD13 . 30064 1 65 . 1 1 7 7 ILE C C 13 173.952 0.000 . 1 . . . . 30 ILE C . 30064 1 66 . 1 1 7 7 ILE CA C 13 60.502 0.077 . 1 . . . . 30 ILE CA . 30064 1 67 . 1 1 7 7 ILE CB C 13 38.426 0.113 . 1 . . . . 30 ILE CB . 30064 1 68 . 1 1 7 7 ILE CG1 C 13 26.987 0.030 . 1 . . . . 30 ILE CG1 . 30064 1 69 . 1 1 7 7 ILE CG2 C 13 16.938 0.075 . 1 . . . . 30 ILE CG2 . 30064 1 70 . 1 1 7 7 ILE CD1 C 13 12.427 0.046 . 1 . . . . 30 ILE CD1 . 30064 1 71 . 1 1 7 7 ILE N N 15 121.488 0.034 . 1 . . . . 30 ILE N . 30064 1 72 . 1 1 8 8 HIS H H 1 7.679 0.005 . 1 . . . . 31 HIS H . 30064 1 73 . 1 1 8 8 HIS HA H 1 4.383 0.037 . 1 . . . . 31 HIS HA . 30064 1 74 . 1 1 8 8 HIS HB2 H 1 2.827 0.034 . 2 . . . . 31 HIS HB2 . 30064 1 75 . 1 1 8 8 HIS HB3 H 1 2.920 0.040 . 2 . . . . 31 HIS HB3 . 30064 1 76 . 1 1 8 8 HIS HD2 H 1 7.031 0.003 . 1 . . . . 31 HIS HD2 . 30064 1 77 . 1 1 8 8 HIS HE1 H 1 8.445 0.002 . 1 . . . . 31 HIS HE1 . 30064 1 78 . 1 1 8 8 HIS C C 13 172.297 0.000 . 1 . . . . 31 HIS C . 30064 1 79 . 1 1 8 8 HIS CA C 13 54.005 0.108 . 1 . . . . 31 HIS CA . 30064 1 80 . 1 1 8 8 HIS CB C 13 30.066 0.079 . 1 . . . . 31 HIS CB . 30064 1 81 . 1 1 8 8 HIS N N 15 122.042 0.017 . 1 . . . . 31 HIS N . 30064 1 82 . 1 1 9 9 PHE H H 1 8.330 0.009 . 1 . . . . 32 PHE H . 30064 1 83 . 1 1 9 9 PHE HA H 1 4.924 0.038 . 1 . . . . 32 PHE HA . 30064 1 84 . 1 1 9 9 PHE HB2 H 1 2.366 0.031 . 2 . . . . 32 PHE HB2 . 30064 1 85 . 1 1 9 9 PHE HB3 H 1 3.126 0.035 . 2 . . . . 32 PHE HB3 . 30064 1 86 . 1 1 9 9 PHE HD1 H 1 6.859 0.004 . 3 . . . . 32 PHE HD1 . 30064 1 87 . 1 1 9 9 PHE HD2 H 1 6.859 0.004 . 3 . . . . 32 PHE HD2 . 30064 1 88 . 1 1 9 9 PHE HE1 H 1 6.628 0.003 . 3 . . . . 32 PHE HE1 . 30064 1 89 . 1 1 9 9 PHE HE2 H 1 6.628 0.003 . 3 . . . . 32 PHE HE2 . 30064 1 90 . 1 1 9 9 PHE HZ H 1 6.237 0.004 . 1 . . . . 32 PHE HZ . 30064 1 91 . 1 1 9 9 PHE C C 13 175.501 0.000 . 1 . . . . 32 PHE C . 30064 1 92 . 1 1 9 9 PHE CA C 13 55.693 0.139 . 1 . . . . 32 PHE CA . 30064 1 93 . 1 1 9 9 PHE CB C 13 41.476 0.267 . 1 . . . . 32 PHE CB . 30064 1 94 . 1 1 9 9 PHE N N 15 121.506 0.019 . 1 . . . . 32 PHE N . 30064 1 95 . 1 1 10 10 SER H H 1 9.300 0.031 . 1 . . . . 33 SER H . 30064 1 96 . 1 1 10 10 SER HA H 1 4.299 0.037 . 1 . . . . 33 SER HA . 30064 1 97 . 1 1 10 10 SER HB2 H 1 3.912 0.026 . 2 . . . . 33 SER HB2 . 30064 1 98 . 1 1 10 10 SER HB3 H 1 3.912 0.026 . 2 . . . . 33 SER HB3 . 30064 1 99 . 1 1 10 10 SER C C 13 173.671 0.000 . 1 . . . . 33 SER C . 30064 1 100 . 1 1 10 10 SER CA C 13 59.356 0.078 . 1 . . . . 33 SER CA . 30064 1 101 . 1 1 10 10 SER CB C 13 63.851 0.043 . 1 . . . . 33 SER CB . 30064 1 102 . 1 1 10 10 SER N N 15 117.039 0.031 . 1 . . . . 33 SER N . 30064 1 103 . 1 1 11 11 SER H H 1 7.460 0.009 . 1 . . . . 34 SER H . 30064 1 104 . 1 1 11 11 SER HA H 1 4.458 0.042 . 1 . . . . 34 SER HA . 30064 1 105 . 1 1 11 11 SER HB2 H 1 3.893 0.029 . 2 . . . . 34 SER HB2 . 30064 1 106 . 1 1 11 11 SER HB3 H 1 4.027 0.021 . 2 . . . . 34 SER HB3 . 30064 1 107 . 1 1 11 11 SER C C 13 174.316 0.000 . 1 . . . . 34 SER C . 30064 1 108 . 1 1 11 11 SER CA C 13 56.813 0.040 . 1 . . . . 34 SER CA . 30064 1 109 . 1 1 11 11 SER CB C 13 65.893 0.237 . 1 . . . . 34 SER CB . 30064 1 110 . 1 1 11 11 SER N N 15 111.899 0.077 . 1 . . . . 34 SER N . 30064 1 111 . 1 1 12 12 CYS H H 1 9.214 0.008 . 1 . . . . 35 CYS H . 30064 1 112 . 1 1 12 12 CYS HA H 1 4.205 0.049 . 1 . . . . 35 CYS HA . 30064 1 113 . 1 1 12 12 CYS HB2 H 1 1.066 0.026 . 2 . . . . 35 CYS HB2 . 30064 1 114 . 1 1 12 12 CYS HB3 H 1 2.122 0.035 . 2 . . . . 35 CYS HB3 . 30064 1 115 . 1 1 12 12 CYS C C 13 174.997 0.000 . 1 . . . . 35 CYS C . 30064 1 116 . 1 1 12 12 CYS CA C 13 55.452 0.096 . 1 . . . . 35 CYS CA . 30064 1 117 . 1 1 12 12 CYS CB C 13 33.316 0.071 . 1 . . . . 35 CYS CB . 30064 1 118 . 1 1 12 12 CYS N N 15 120.136 0.149 . 1 . . . . 35 CYS N . 30064 1 119 . 1 1 13 13 LYS H H 1 7.893 0.006 . 1 . . . . 36 LYS H . 30064 1 120 . 1 1 13 13 LYS HA H 1 3.975 0.037 . 1 . . . . 36 LYS HA . 30064 1 121 . 1 1 13 13 LYS HB2 H 1 1.771 0.033 . 2 . . . . 36 LYS HB2 . 30064 1 122 . 1 1 13 13 LYS HB3 H 1 1.771 0.033 . 2 . . . . 36 LYS HB3 . 30064 1 123 . 1 1 13 13 LYS HG2 H 1 1.440 0.027 . 2 . . . . 36 LYS HG2 . 30064 1 124 . 1 1 13 13 LYS HG3 H 1 1.558 0.041 . 2 . . . . 36 LYS HG3 . 30064 1 125 . 1 1 13 13 LYS HD2 H 1 1.702 0.032 . 2 . . . . 36 LYS HD2 . 30064 1 126 . 1 1 13 13 LYS HD3 H 1 1.702 0.032 . 2 . . . . 36 LYS HD3 . 30064 1 127 . 1 1 13 13 LYS HE2 H 1 3.000 0.038 . 2 . . . . 36 LYS HE2 . 30064 1 128 . 1 1 13 13 LYS HE3 H 1 3.000 0.038 . 2 . . . . 36 LYS HE3 . 30064 1 129 . 1 1 13 13 LYS C C 13 179.222 0.000 . 1 . . . . 36 LYS C . 30064 1 130 . 1 1 13 13 LYS CA C 13 60.221 0.123 . 1 . . . . 36 LYS CA . 30064 1 131 . 1 1 13 13 LYS CB C 13 31.942 0.064 . 1 . . . . 36 LYS CB . 30064 1 132 . 1 1 13 13 LYS CG C 13 25.015 0.073 . 1 . . . . 36 LYS CG . 30064 1 133 . 1 1 13 13 LYS CD C 13 29.122 0.129 . 1 . . . . 36 LYS CD . 30064 1 134 . 1 1 13 13 LYS CE C 13 41.991 0.049 . 1 . . . . 36 LYS CE . 30064 1 135 . 1 1 13 13 LYS N N 15 120.690 0.071 . 1 . . . . 36 LYS N . 30064 1 136 . 1 1 14 14 GLU H H 1 7.397 0.006 . 1 . . . . 37 GLU H . 30064 1 137 . 1 1 14 14 GLU HA H 1 4.030 0.034 . 1 . . . . 37 GLU HA . 30064 1 138 . 1 1 14 14 GLU HB2 H 1 2.046 0.030 . 2 . . . . 37 GLU HB2 . 30064 1 139 . 1 1 14 14 GLU HB3 H 1 2.192 0.033 . 2 . . . . 37 GLU HB3 . 30064 1 140 . 1 1 14 14 GLU HG2 H 1 2.263 0.031 . 2 . . . . 37 GLU HG2 . 30064 1 141 . 1 1 14 14 GLU HG3 H 1 2.376 0.028 . 2 . . . . 37 GLU HG3 . 30064 1 142 . 1 1 14 14 GLU C C 13 178.142 0.000 . 1 . . . . 37 GLU C . 30064 1 143 . 1 1 14 14 GLU CA C 13 58.824 0.118 . 1 . . . . 37 GLU CA . 30064 1 144 . 1 1 14 14 GLU CB C 13 30.211 0.153 . 1 . . . . 37 GLU CB . 30064 1 145 . 1 1 14 14 GLU CG C 13 36.263 0.087 . 1 . . . . 37 GLU CG . 30064 1 146 . 1 1 14 14 GLU N N 15 119.946 0.002 . 1 . . . . 37 GLU N . 30064 1 147 . 1 1 15 15 ALA H H 1 7.050 0.005 . 1 . . . . 38 ALA H . 30064 1 148 . 1 1 15 15 ALA HA H 1 2.409 0.032 . 1 . . . . 38 ALA HA . 30064 1 149 . 1 1 15 15 ALA HB1 H 1 0.720 0.035 . 1 . . . . 38 ALA HB1 . 30064 1 150 . 1 1 15 15 ALA HB2 H 1 0.720 0.035 . 1 . . . . 38 ALA HB2 . 30064 1 151 . 1 1 15 15 ALA HB3 H 1 0.720 0.035 . 1 . . . . 38 ALA HB3 . 30064 1 152 . 1 1 15 15 ALA C C 13 180.184 0.000 . 1 . . . . 38 ALA C . 30064 1 153 . 1 1 15 15 ALA CA C 13 55.656 0.057 . 1 . . . . 38 ALA CA . 30064 1 154 . 1 1 15 15 ALA CB C 13 17.537 0.085 . 1 . . . . 38 ALA CB . 30064 1 155 . 1 1 15 15 ALA N N 15 123.887 0.050 . 1 . . . . 38 ALA N . 30064 1 156 . 1 1 16 16 TRP H H 1 8.833 0.007 . 1 . . . . 39 TRP H . 30064 1 157 . 1 1 16 16 TRP HA H 1 4.712 0.039 . 1 . . . . 39 TRP HA . 30064 1 158 . 1 1 16 16 TRP HB2 H 1 3.112 0.030 . 2 . . . . 39 TRP HB2 . 30064 1 159 . 1 1 16 16 TRP HB3 H 1 3.283 0.033 . 2 . . . . 39 TRP HB3 . 30064 1 160 . 1 1 16 16 TRP HD1 H 1 7.740 0.002 . 1 . . . . 39 TRP HD1 . 30064 1 161 . 1 1 16 16 TRP HE1 H 1 9.478 0.003 . 4 . . . . 39 TRP HE1 . 30064 1 162 . 1 1 16 16 TRP HE3 H 1 7.411 0.003 . 4 . . . . 39 TRP HE3 . 30064 1 163 . 1 1 16 16 TRP HZ2 H 1 7.192 0.008 . 4 . . . . 39 TRP HZ2 . 30064 1 164 . 1 1 16 16 TRP HZ3 H 1 6.986 0.002 . 4 . . . . 39 TRP HZ3 . 30064 1 165 . 1 1 16 16 TRP HH2 H 1 7.120 0.006 . 1 . . . . 39 TRP HH2 . 30064 1 166 . 1 1 16 16 TRP C C 13 181.428 0.000 . 1 . . . . 39 TRP C . 30064 1 167 . 1 1 16 16 TRP CA C 13 58.288 0.135 . 1 . . . . 39 TRP CA . 30064 1 168 . 1 1 16 16 TRP CB C 13 28.353 0.050 . 1 . . . . 39 TRP CB . 30064 1 169 . 1 1 16 16 TRP N N 15 119.842 0.017 . 1 . . . . 39 TRP N . 30064 1 170 . 1 1 16 16 TRP NE1 N 15 126.423 0.000 . 1 . . . . 39 TRP NE1 . 30064 1 171 . 1 1 17 17 ALA H H 1 8.012 0.011 . 1 . . . . 40 ALA H . 30064 1 172 . 1 1 17 17 ALA HA H 1 4.220 0.036 . 1 . . . . 40 ALA HA . 30064 1 173 . 1 1 17 17 ALA HB1 H 1 1.557 0.037 . 1 . . . . 40 ALA HB1 . 30064 1 174 . 1 1 17 17 ALA HB2 H 1 1.557 0.037 . 1 . . . . 40 ALA HB2 . 30064 1 175 . 1 1 17 17 ALA HB3 H 1 1.557 0.037 . 1 . . . . 40 ALA HB3 . 30064 1 176 . 1 1 17 17 ALA C C 13 178.541 0.000 . 1 . . . . 40 ALA C . 30064 1 177 . 1 1 17 17 ALA CA C 13 54.616 0.068 . 1 . . . . 40 ALA CA . 30064 1 178 . 1 1 17 17 ALA CB C 13 18.031 0.048 . 1 . . . . 40 ALA CB . 30064 1 179 . 1 1 17 17 ALA N N 15 122.387 0.047 . 1 . . . . 40 ALA N . 30064 1 180 . 1 1 18 18 ASN H H 1 7.579 0.010 . 1 . . . . 41 ASN H . 30064 1 181 . 1 1 18 18 ASN HA H 1 4.852 0.040 . 1 . . . . 41 ASN HA . 30064 1 182 . 1 1 18 18 ASN HB2 H 1 2.738 0.036 . 2 . . . . 41 ASN HB2 . 30064 1 183 . 1 1 18 18 ASN HB3 H 1 3.229 0.036 . 2 . . . . 41 ASN HB3 . 30064 1 184 . 1 1 18 18 ASN HD21 H 1 7.394 0.008 . 2 . . . . 41 ASN HD21 . 30064 1 185 . 1 1 18 18 ASN HD22 H 1 7.756 0.005 . 2 . . . . 41 ASN HD22 . 30064 1 186 . 1 1 18 18 ASN C C 13 174.316 0.000 . 1 . . . . 41 ASN C . 30064 1 187 . 1 1 18 18 ASN CA C 13 53.740 0.152 . 1 . . . . 41 ASN CA . 30064 1 188 . 1 1 18 18 ASN CB C 13 41.003 0.136 . 1 . . . . 41 ASN CB . 30064 1 189 . 1 1 18 18 ASN N N 15 115.100 0.001 . 1 . . . . 41 ASN N . 30064 1 190 . 1 1 18 18 ASN ND2 N 15 115.928 0.002 . 1 . . . . 41 ASN ND2 . 30064 1 191 . 1 1 19 19 GLY H H 1 7.913 0.010 . 1 . . . . 42 GLY H . 30064 1 192 . 1 1 19 19 GLY HA2 H 1 3.714 0.038 . 2 . . . . 42 GLY HA2 . 30064 1 193 . 1 1 19 19 GLY HA3 H 1 4.080 0.039 . 2 . . . . 42 GLY HA3 . 30064 1 194 . 1 1 19 19 GLY C C 13 174.046 0.000 . 1 . . . . 42 GLY C . 30064 1 195 . 1 1 19 19 GLY CA C 13 46.002 0.048 . 1 . . . . 42 GLY CA . 30064 1 196 . 1 1 19 19 GLY N N 15 107.010 0.083 . 1 . . . . 42 GLY N . 30064 1 197 . 1 1 20 20 TYR H H 1 8.349 0.008 . 1 . . . . 43 TYR H . 30064 1 198 . 1 1 20 20 TYR HA H 1 4.677 0.022 . 1 . . . . 43 TYR HA . 30064 1 199 . 1 1 20 20 TYR HB2 H 1 2.506 0.029 . 2 . . . . 43 TYR HB2 . 30064 1 200 . 1 1 20 20 TYR HB3 H 1 2.506 0.029 . 2 . . . . 43 TYR HB3 . 30064 1 201 . 1 1 20 20 TYR HD1 H 1 7.024 0.002 . 3 . . . . 43 TYR HD1 . 30064 1 202 . 1 1 20 20 TYR HD2 H 1 7.024 0.002 . 3 . . . . 43 TYR HD2 . 30064 1 203 . 1 1 20 20 TYR HE1 H 1 6.834 0.002 . 3 . . . . 43 TYR HE1 . 30064 1 204 . 1 1 20 20 TYR HE2 H 1 6.834 0.002 . 3 . . . . 43 TYR HE2 . 30064 1 205 . 1 1 20 20 TYR C C 13 173.706 0.000 . 1 . . . . 43 TYR C . 30064 1 206 . 1 1 20 20 TYR CA C 13 57.379 0.075 . 1 . . . . 43 TYR CA . 30064 1 207 . 1 1 20 20 TYR CB C 13 40.152 0.036 . 1 . . . . 43 TYR CB . 30064 1 208 . 1 1 20 20 TYR N N 15 122.311 0.078 . 1 . . . . 43 TYR N . 30064 1 209 . 1 1 21 21 SER H H 1 7.942 0.006 . 1 . . . . 44 SER H . 30064 1 210 . 1 1 21 21 SER HA H 1 4.470 0.038 . 1 . . . . 44 SER HA . 30064 1 211 . 1 1 21 21 SER HB2 H 1 3.995 0.037 . 2 . . . . 44 SER HB2 . 30064 1 212 . 1 1 21 21 SER HB3 H 1 3.995 0.037 . 2 . . . . 44 SER HB3 . 30064 1 213 . 1 1 21 21 SER C C 13 171.992 0.000 . 1 . . . . 44 SER C . 30064 1 214 . 1 1 21 21 SER CA C 13 57.739 0.053 . 1 . . . . 44 SER CA . 30064 1 215 . 1 1 21 21 SER CB C 13 65.629 0.040 . 1 . . . . 44 SER CB . 30064 1 216 . 1 1 21 21 SER N N 15 110.543 0.014 . 1 . . . . 44 SER N . 30064 1 217 . 1 1 22 22 ASP H H 1 8.127 0.014 . 1 . . . . 45 ASP H . 30064 1 218 . 1 1 22 22 ASP HA H 1 3.709 0.034 . 1 . . . . 45 ASP HA . 30064 1 219 . 1 1 22 22 ASP HB2 H 1 2.654 0.012 . 2 . . . . 45 ASP HB2 . 30064 1 220 . 1 1 22 22 ASP HB3 H 1 2.781 0.024 . 2 . . . . 45 ASP HB3 . 30064 1 221 . 1 1 22 22 ASP C C 13 174.680 0.000 . 1 . . . . 45 ASP C . 30064 1 222 . 1 1 22 22 ASP CA C 13 55.742 0.033 . 1 . . . . 45 ASP CA . 30064 1 223 . 1 1 22 22 ASP CB C 13 39.194 0.090 . 1 . . . . 45 ASP CB . 30064 1 224 . 1 1 22 22 ASP N N 15 119.298 0.006 . 1 . . . . 45 ASP N . 30064 1 225 . 1 1 23 23 ILE H H 1 8.377 0.008 . 1 . . . . 46 ILE H . 30064 1 226 . 1 1 23 23 ILE HA H 1 3.993 0.039 . 1 . . . . 46 ILE HA . 30064 1 227 . 1 1 23 23 ILE HB H 1 1.670 0.036 . 1 . . . . 46 ILE HB . 30064 1 228 . 1 1 23 23 ILE HG12 H 1 1.090 0.036 . 2 . . . . 46 ILE HG12 . 30064 1 229 . 1 1 23 23 ILE HG13 H 1 1.358 0.034 . 2 . . . . 46 ILE HG13 . 30064 1 230 . 1 1 23 23 ILE HG21 H 1 0.995 0.039 . 1 . . . . 46 ILE HG21 . 30064 1 231 . 1 1 23 23 ILE HG22 H 1 0.995 0.039 . 1 . . . . 46 ILE HG22 . 30064 1 232 . 1 1 23 23 ILE HG23 H 1 0.995 0.039 . 1 . . . . 46 ILE HG23 . 30064 1 233 . 1 1 23 23 ILE HD11 H 1 0.650 0.035 . 1 . . . . 46 ILE HD11 . 30064 1 234 . 1 1 23 23 ILE HD12 H 1 0.650 0.035 . 1 . . . . 46 ILE HD12 . 30064 1 235 . 1 1 23 23 ILE HD13 H 1 0.650 0.035 . 1 . . . . 46 ILE HD13 . 30064 1 236 . 1 1 23 23 ILE C C 13 177.097 0.000 . 1 . . . . 46 ILE C . 30064 1 237 . 1 1 23 23 ILE CA C 13 61.981 0.070 . 1 . . . . 46 ILE CA . 30064 1 238 . 1 1 23 23 ILE CB C 13 40.542 0.079 . 1 . . . . 46 ILE CB . 30064 1 239 . 1 1 23 23 ILE CG1 C 13 26.732 0.062 . 1 . . . . 46 ILE CG1 . 30064 1 240 . 1 1 23 23 ILE CG2 C 13 18.614 0.128 . 1 . . . . 46 ILE CG2 . 30064 1 241 . 1 1 23 23 ILE CD1 C 13 14.154 0.070 . 1 . . . . 46 ILE CD1 . 30064 1 242 . 1 1 23 23 ILE N N 15 118.575 0.044 . 1 . . . . 46 ILE N . 30064 1 243 . 1 1 24 24 HIS H H 1 9.383 0.035 . 1 . . . . 47 HIS H . 30064 1 244 . 1 1 24 24 HIS HA H 1 4.942 0.042 . 1 . . . . 47 HIS HA . 30064 1 245 . 1 1 24 24 HIS HB2 H 1 2.977 0.037 . 2 . . . . 47 HIS HB2 . 30064 1 246 . 1 1 24 24 HIS HB3 H 1 3.264 0.037 . 2 . . . . 47 HIS HB3 . 30064 1 247 . 1 1 24 24 HIS HD2 H 1 7.477 0.001 . 1 . . . . 47 HIS HD2 . 30064 1 248 . 1 1 24 24 HIS HE1 H 1 8.602 0.003 . 1 . . . . 47 HIS HE1 . 30064 1 249 . 1 1 24 24 HIS C C 13 174.375 0.000 . 1 . . . . 47 HIS C . 30064 1 250 . 1 1 24 24 HIS CA C 13 56.218 0.049 . 1 . . . . 47 HIS CA . 30064 1 251 . 1 1 24 24 HIS CB C 13 29.067 0.075 . 1 . . . . 47 HIS CB . 30064 1 252 . 1 1 24 24 HIS N N 15 128.636 0.030 . 1 . . . . 47 HIS N . 30064 1 253 . 1 1 25 25 GLU H H 1 7.787 0.005 . 1 . . . . 48 GLU H . 30064 1 254 . 1 1 25 25 GLU HA H 1 2.496 0.033 . 1 . . . . 48 GLU HA . 30064 1 255 . 1 1 25 25 GLU HB2 H 1 1.144 0.036 . 2 . . . . 48 GLU HB2 . 30064 1 256 . 1 1 25 25 GLU HB3 H 1 1.534 0.031 . 2 . . . . 48 GLU HB3 . 30064 1 257 . 1 1 25 25 GLU HG2 H 1 1.895 0.024 . 2 . . . . 48 GLU HG2 . 30064 1 258 . 1 1 25 25 GLU HG3 H 1 1.895 0.024 . 2 . . . . 48 GLU HG3 . 30064 1 259 . 1 1 25 25 GLU C C 13 176.487 0.000 . 1 . . . . 48 GLU C . 30064 1 260 . 1 1 25 25 GLU CA C 13 58.066 0.100 . 1 . . . . 48 GLU CA . 30064 1 261 . 1 1 25 25 GLU CB C 13 28.428 0.090 . 1 . . . . 48 GLU CB . 30064 1 262 . 1 1 25 25 GLU CG C 13 34.504 0.084 . 1 . . . . 48 GLU CG . 30064 1 263 . 1 1 25 25 GLU N N 15 122.093 0.016 . 1 . . . . 48 GLU N . 30064 1 264 . 1 1 26 26 GLY H H 1 8.145 0.007 . 1 . . . . 49 GLY H . 30064 1 265 . 1 1 26 26 GLY HA2 H 1 3.605 0.038 . 2 . . . . 49 GLY HA2 . 30064 1 266 . 1 1 26 26 GLY HA3 H 1 4.245 0.039 . 2 . . . . 49 GLY HA3 . 30064 1 267 . 1 1 26 26 GLY C C 13 174.293 0.000 . 1 . . . . 49 GLY C . 30064 1 268 . 1 1 26 26 GLY CA C 13 44.997 0.035 . 1 . . . . 49 GLY CA . 30064 1 269 . 1 1 26 26 GLY N N 15 114.595 0.016 . 1 . . . . 49 GLY N . 30064 1 270 . 1 1 27 27 GLU H H 1 8.154 0.020 . 1 . . . . 50 GLU H . 30064 1 271 . 1 1 27 27 GLU HA H 1 4.781 0.032 . 1 . . . . 50 GLU HA . 30064 1 272 . 1 1 27 27 GLU HB2 H 1 2.209 0.028 . 2 . . . . 50 GLU HB2 . 30064 1 273 . 1 1 27 27 GLU HB3 H 1 2.465 0.041 . 2 . . . . 50 GLU HB3 . 30064 1 274 . 1 1 27 27 GLU HG2 H 1 2.375 0.026 . 2 . . . . 50 GLU HG2 . 30064 1 275 . 1 1 27 27 GLU HG3 H 1 2.324 0.064 . 2 . . . . 50 GLU HG3 . 30064 1 276 . 1 1 27 27 GLU CA C 13 53.930 0.101 . 1 . . . . 50 GLU CA . 30064 1 277 . 1 1 27 27 GLU CB C 13 28.395 0.106 . 1 . . . . 50 GLU CB . 30064 1 278 . 1 1 27 27 GLU CG C 13 36.402 0.009 . 1 . . . . 50 GLU CG . 30064 1 279 . 1 1 27 27 GLU N N 15 120.694 0.023 . 1 . . . . 50 GLU N . 30064 1 280 . 1 1 28 28 PRO HA H 1 4.283 0.035 . 1 . . . . 51 PRO HA . 30064 1 281 . 1 1 28 28 PRO HB2 H 1 1.947 0.059 . 2 . . . . 51 PRO HB2 . 30064 1 282 . 1 1 28 28 PRO HB3 H 1 2.355 0.032 . 2 . . . . 51 PRO HB3 . 30064 1 283 . 1 1 28 28 PRO HG2 H 1 2.046 0.034 . 2 . . . . 51 PRO HG2 . 30064 1 284 . 1 1 28 28 PRO HG3 H 1 2.243 0.040 . 2 . . . . 51 PRO HG3 . 30064 1 285 . 1 1 28 28 PRO HD2 H 1 3.958 0.049 . 2 . . . . 51 PRO HD2 . 30064 1 286 . 1 1 28 28 PRO HD3 H 1 3.786 0.037 . 2 . . . . 51 PRO HD3 . 30064 1 287 . 1 1 28 28 PRO C C 13 176.170 0.000 . 1 . . . . 51 PRO C . 30064 1 288 . 1 1 28 28 PRO CA C 13 64.191 0.120 . 1 . . . . 51 PRO CA . 30064 1 289 . 1 1 28 28 PRO CB C 13 32.043 0.035 . 1 . . . . 51 PRO CB . 30064 1 290 . 1 1 28 28 PRO CG C 13 27.892 0.029 . 1 . . . . 51 PRO CG . 30064 1 291 . 1 1 28 28 PRO CD C 13 50.769 0.067 . 1 . . . . 51 PRO CD . 30064 1 292 . 1 1 29 29 GLY H H 1 8.484 0.010 . 1 . . . . 52 GLY H . 30064 1 293 . 1 1 29 29 GLY HA2 H 1 3.217 0.038 . 2 . . . . 52 GLY HA2 . 30064 1 294 . 1 1 29 29 GLY HA3 H 1 4.077 0.038 . 2 . . . . 52 GLY HA3 . 30064 1 295 . 1 1 29 29 GLY C C 13 174.692 0.000 . 1 . . . . 52 GLY C . 30064 1 296 . 1 1 29 29 GLY CA C 13 44.786 0.133 . 1 . . . . 52 GLY CA . 30064 1 297 . 1 1 29 29 GLY N N 15 109.195 0.054 . 1 . . . . 52 GLY N . 30064 1 298 . 1 1 30 30 TYR H H 1 7.680 0.012 . 1 . . . . 53 TYR H . 30064 1 299 . 1 1 30 30 TYR HA H 1 3.438 0.038 . 1 . . . . 53 TYR HA . 30064 1 300 . 1 1 30 30 TYR HB2 H 1 2.940 0.035 . 2 . . . . 53 TYR HB2 . 30064 1 301 . 1 1 30 30 TYR HB3 H 1 3.009 0.046 . 2 . . . . 53 TYR HB3 . 30064 1 302 . 1 1 30 30 TYR HD1 H 1 6.942 0.002 . 3 . . . . 53 TYR HD1 . 30064 1 303 . 1 1 30 30 TYR HD2 H 1 6.942 0.002 . 3 . . . . 53 TYR HD2 . 30064 1 304 . 1 1 30 30 TYR CA C 13 62.172 0.123 . 1 . . . . 53 TYR CA . 30064 1 305 . 1 1 30 30 TYR CB C 13 37.987 0.032 . 1 . . . . 53 TYR CB . 30064 1 306 . 1 1 30 30 TYR N N 15 120.719 0.078 . 1 . . . . 53 TYR N . 30064 1 307 . 1 1 31 31 SER H H 1 5.349 0.007 . 1 . . . . 54 SER H . 30064 1 308 . 1 1 31 31 SER HA H 1 4.300 0.012 . 1 . . . . 54 SER HA . 30064 1 309 . 1 1 31 31 SER HB2 H 1 3.347 0.004 . 2 . . . . 54 SER HB2 . 30064 1 310 . 1 1 31 31 SER HB3 H 1 3.838 0.004 . 2 . . . . 54 SER HB3 . 30064 1 311 . 1 1 31 31 SER C C 13 174.140 0.000 . 1 . . . . 54 SER C . 30064 1 312 . 1 1 31 31 SER CA C 13 56.419 0.044 . 1 . . . . 54 SER CA . 30064 1 313 . 1 1 31 31 SER CB C 13 65.311 0.027 . 1 . . . . 54 SER CB . 30064 1 314 . 1 1 31 31 SER N N 15 119.057 0.021 . 1 . . . . 54 SER N . 30064 1 315 . 1 1 32 32 ALA H H 1 9.037 0.011 . 1 . . . . 55 ALA H . 30064 1 316 . 1 1 32 32 ALA HA H 1 4.030 0.039 . 1 . . . . 55 ALA HA . 30064 1 317 . 1 1 32 32 ALA HB1 H 1 1.529 0.038 . 1 . . . . 55 ALA HB1 . 30064 1 318 . 1 1 32 32 ALA HB2 H 1 1.529 0.038 . 1 . . . . 55 ALA HB2 . 30064 1 319 . 1 1 32 32 ALA HB3 H 1 1.529 0.038 . 1 . . . . 55 ALA HB3 . 30064 1 320 . 1 1 32 32 ALA C C 13 180.125 0.000 . 1 . . . . 55 ALA C . 30064 1 321 . 1 1 32 32 ALA CA C 13 55.025 0.090 . 1 . . . . 55 ALA CA . 30064 1 322 . 1 1 32 32 ALA CB C 13 18.121 0.160 . 1 . . . . 55 ALA CB . 30064 1 323 . 1 1 32 32 ALA N N 15 129.807 0.029 . 1 . . . . 55 ALA N . 30064 1 324 . 1 1 33 33 LYS H H 1 7.841 0.012 . 1 . . . . 56 LYS H . 30064 1 325 . 1 1 33 33 LYS HA H 1 3.996 0.035 . 1 . . . . 56 LYS HA . 30064 1 326 . 1 1 33 33 LYS HB2 H 1 1.709 0.033 . 2 . . . . 56 LYS HB2 . 30064 1 327 . 1 1 33 33 LYS HB3 H 1 1.709 0.033 . 2 . . . . 56 LYS HB3 . 30064 1 328 . 1 1 33 33 LYS HG2 H 1 1.362 0.042 . 2 . . . . 56 LYS HG2 . 30064 1 329 . 1 1 33 33 LYS HG3 H 1 1.362 0.042 . 2 . . . . 56 LYS HG3 . 30064 1 330 . 1 1 33 33 LYS HD2 H 1 1.615 0.032 . 2 . . . . 56 LYS HD2 . 30064 1 331 . 1 1 33 33 LYS HD3 H 1 1.615 0.032 . 2 . . . . 56 LYS HD3 . 30064 1 332 . 1 1 33 33 LYS HE2 H 1 2.956 0.032 . 2 . . . . 56 LYS HE2 . 30064 1 333 . 1 1 33 33 LYS HE3 H 1 2.956 0.032 . 2 . . . . 56 LYS HE3 . 30064 1 334 . 1 1 33 33 LYS C C 13 177.403 0.000 . 1 . . . . 56 LYS C . 30064 1 335 . 1 1 33 33 LYS CA C 13 58.189 0.030 . 1 . . . . 56 LYS CA . 30064 1 336 . 1 1 33 33 LYS CB C 13 32.146 0.075 . 1 . . . . 56 LYS CB . 30064 1 337 . 1 1 33 33 LYS CG C 13 24.808 0.080 . 1 . . . . 56 LYS CG . 30064 1 338 . 1 1 33 33 LYS CD C 13 29.032 0.077 . 1 . . . . 56 LYS CD . 30064 1 339 . 1 1 33 33 LYS CE C 13 42.197 0.098 . 1 . . . . 56 LYS CE . 30064 1 340 . 1 1 33 33 LYS N N 15 115.889 0.046 . 1 . . . . 56 LYS N . 30064 1 341 . 1 1 34 34 LEU H H 1 6.918 0.007 . 1 . . . . 57 LEU H . 30064 1 342 . 1 1 34 34 LEU HA H 1 4.208 0.042 . 1 . . . . 57 LEU HA . 30064 1 343 . 1 1 34 34 LEU HB2 H 1 1.348 0.029 . 2 . . . . 57 LEU HB2 . 30064 1 344 . 1 1 34 34 LEU HB3 H 1 1.749 0.042 . 2 . . . . 57 LEU HB3 . 30064 1 345 . 1 1 34 34 LEU HG H 1 1.336 0.051 . 1 . . . . 57 LEU HG . 30064 1 346 . 1 1 34 34 LEU HD11 H 1 0.496 0.034 . 2 . . . . 57 LEU HD11 . 30064 1 347 . 1 1 34 34 LEU HD12 H 1 0.496 0.034 . 2 . . . . 57 LEU HD12 . 30064 1 348 . 1 1 34 34 LEU HD13 H 1 0.496 0.034 . 2 . . . . 57 LEU HD13 . 30064 1 349 . 1 1 34 34 LEU HD21 H 1 0.654 0.033 . 2 . . . . 57 LEU HD21 . 30064 1 350 . 1 1 34 34 LEU HD22 H 1 0.654 0.033 . 2 . . . . 57 LEU HD22 . 30064 1 351 . 1 1 34 34 LEU HD23 H 1 0.654 0.033 . 2 . . . . 57 LEU HD23 . 30064 1 352 . 1 1 34 34 LEU C C 13 175.619 0.000 . 1 . . . . 57 LEU C . 30064 1 353 . 1 1 34 34 LEU CA C 13 54.384 0.078 . 1 . . . . 57 LEU CA . 30064 1 354 . 1 1 34 34 LEU CB C 13 41.347 0.068 . 1 . . . . 57 LEU CB . 30064 1 355 . 1 1 34 34 LEU CG C 13 26.454 0.083 . 1 . . . . 57 LEU CG . 30064 1 356 . 1 1 34 34 LEU CD1 C 13 25.239 0.106 . 1 . . . . 57 LEU CD1 . 30064 1 357 . 1 1 34 34 LEU CD2 C 13 21.308 0.066 . 1 . . . . 57 LEU CD2 . 30064 1 358 . 1 1 34 34 LEU N N 15 116.062 0.032 . 1 . . . . 57 LEU N . 30064 1 359 . 1 1 35 35 ASP H H 1 7.187 0.008 . 1 . . . . 58 ASP H . 30064 1 360 . 1 1 35 35 ASP HA H 1 5.194 0.060 . 1 . . . . 58 ASP HA . 30064 1 361 . 1 1 35 35 ASP HB2 H 1 2.079 0.035 . 2 . . . . 58 ASP HB2 . 30064 1 362 . 1 1 35 35 ASP HB3 H 1 3.088 0.041 . 2 . . . . 58 ASP HB3 . 30064 1 363 . 1 1 35 35 ASP C C 13 176.264 0.000 . 1 . . . . 58 ASP C . 30064 1 364 . 1 1 35 35 ASP CA C 13 51.287 0.089 . 1 . . . . 58 ASP CA . 30064 1 365 . 1 1 35 35 ASP CB C 13 40.197 0.056 . 1 . . . . 58 ASP CB . 30064 1 366 . 1 1 35 35 ASP N N 15 121.031 0.031 . 1 . . . . 58 ASP N . 30064 1 367 . 1 1 36 36 ARG H H 1 7.878 0.018 . 1 . . . . 59 ARG H . 30064 1 368 . 1 1 36 36 ARG HA H 1 3.898 0.040 . 1 . . . . 59 ARG HA . 30064 1 369 . 1 1 36 36 ARG HB2 H 1 1.851 0.034 . 2 . . . . 59 ARG HB2 . 30064 1 370 . 1 1 36 36 ARG HB3 H 1 1.851 0.034 . 2 . . . . 59 ARG HB3 . 30064 1 371 . 1 1 36 36 ARG HG2 H 1 1.694 0.033 . 2 . . . . 59 ARG HG2 . 30064 1 372 . 1 1 36 36 ARG HG3 H 1 1.694 0.033 . 2 . . . . 59 ARG HG3 . 30064 1 373 . 1 1 36 36 ARG HD2 H 1 3.237 0.032 . 2 . . . . 59 ARG HD2 . 30064 1 374 . 1 1 36 36 ARG HD3 H 1 3.237 0.032 . 2 . . . . 59 ARG HD3 . 30064 1 375 . 1 1 36 36 ARG HE H 1 7.177 0.003 . 1 . . . . 59 ARG HE . 30064 1 376 . 1 1 36 36 ARG C C 13 176.605 0.000 . 1 . . . . 59 ARG C . 30064 1 377 . 1 1 36 36 ARG CA C 13 59.173 0.085 . 1 . . . . 59 ARG CA . 30064 1 378 . 1 1 36 36 ARG CB C 13 29.988 0.055 . 1 . . . . 59 ARG CB . 30064 1 379 . 1 1 36 36 ARG CG C 13 27.204 0.127 . 1 . . . . 59 ARG CG . 30064 1 380 . 1 1 36 36 ARG CD C 13 43.161 0.088 . 1 . . . . 59 ARG CD . 30064 1 381 . 1 1 36 36 ARG N N 15 122.200 0.001 . 1 . . . . 59 ARG N . 30064 1 382 . 1 1 37 37 ASP H H 1 7.997 0.004 . 1 . . . . 60 ASP H . 30064 1 383 . 1 1 37 37 ASP HA H 1 4.456 0.035 . 1 . . . . 60 ASP HA . 30064 1 384 . 1 1 37 37 ASP HB2 H 1 2.497 0.031 . 1 . . . . 60 ASP HB2 . 30064 1 385 . 1 1 37 37 ASP HB3 H 1 2.942 0.037 . 1 . . . . 60 ASP HB3 . 30064 1 386 . 1 1 37 37 ASP C C 13 175.466 0.000 . 1 . . . . 60 ASP C . 30064 1 387 . 1 1 37 37 ASP CA C 13 52.081 0.105 . 1 . . . . 60 ASP CA . 30064 1 388 . 1 1 37 37 ASP CB C 13 38.880 0.043 . 1 . . . . 60 ASP CB . 30064 1 389 . 1 1 37 37 ASP N N 15 113.599 0.003 . 1 . . . . 60 ASP N . 30064 1 390 . 1 1 38 38 HIS H H 1 7.563 0.003 . 1 . . . . 61 HIS H . 30064 1 391 . 1 1 38 38 HIS HA H 1 4.253 0.035 . 1 . . . . 61 HIS HA . 30064 1 392 . 1 1 38 38 HIS HB2 H 1 3.322 0.032 . 2 . . . . 61 HIS HB2 . 30064 1 393 . 1 1 38 38 HIS HB3 H 1 3.382 0.038 . 2 . . . . 61 HIS HB3 . 30064 1 394 . 1 1 38 38 HIS HD2 H 1 7.198 0.002 . 1 . . . . 61 HIS HD2 . 30064 1 395 . 1 1 38 38 HIS HE1 H 1 8.498 0.002 . 1 . . . . 61 HIS HE1 . 30064 1 396 . 1 1 38 38 HIS C C 13 174.152 0.000 . 1 . . . . 61 HIS C . 30064 1 397 . 1 1 38 38 HIS CA C 13 55.947 0.071 . 1 . . . . 61 HIS CA . 30064 1 398 . 1 1 38 38 HIS CB C 13 26.400 0.073 . 1 . . . . 61 HIS CB . 30064 1 399 . 1 1 38 38 HIS N N 15 115.599 0.003 . 1 . . . . 61 HIS N . 30064 1 400 . 1 1 39 39 ASP H H 1 8.398 0.005 . 1 . . . . 62 ASP H . 30064 1 401 . 1 1 39 39 ASP HA H 1 4.714 0.006 . 1 . . . . 62 ASP HA . 30064 1 402 . 1 1 39 39 ASP HB2 H 1 2.390 0.009 . 2 . . . . 62 ASP HB2 . 30064 1 403 . 1 1 39 39 ASP HB3 H 1 3.029 0.003 . 2 . . . . 62 ASP HB3 . 30064 1 404 . 1 1 39 39 ASP C C 13 177.356 0.000 . 1 . . . . 62 ASP C . 30064 1 405 . 1 1 39 39 ASP CA C 13 52.986 0.026 . 1 . . . . 62 ASP CA . 30064 1 406 . 1 1 39 39 ASP CB C 13 40.903 0.043 . 1 . . . . 62 ASP CB . 30064 1 407 . 1 1 39 39 ASP N N 15 117.996 0.014 . 1 . . . . 62 ASP N . 30064 1 408 . 1 1 40 40 GLY H H 1 9.781 0.007 . 1 . . . . 63 GLY H . 30064 1 409 . 1 1 40 40 GLY HA2 H 1 3.429 0.036 . 2 . . . . 63 GLY HA2 . 30064 1 410 . 1 1 40 40 GLY HA3 H 1 4.234 0.037 . 2 . . . . 63 GLY HA3 . 30064 1 411 . 1 1 40 40 GLY C C 13 173.225 0.000 . 1 . . . . 63 GLY C . 30064 1 412 . 1 1 40 40 GLY CA C 13 45.319 0.139 . 1 . . . . 63 GLY CA . 30064 1 413 . 1 1 40 40 GLY N N 15 111.703 0.055 . 1 . . . . 63 GLY N . 30064 1 414 . 1 1 41 41 VAL H H 1 7.770 0.006 . 1 . . . . 64 VAL H . 30064 1 415 . 1 1 41 41 VAL HA H 1 4.568 0.042 . 1 . . . . 64 VAL HA . 30064 1 416 . 1 1 41 41 VAL HB H 1 1.870 0.036 . 1 . . . . 64 VAL HB . 30064 1 417 . 1 1 41 41 VAL HG11 H 1 0.384 0.033 . 2 . . . . 64 VAL HG11 . 30064 1 418 . 1 1 41 41 VAL HG12 H 1 0.384 0.033 . 2 . . . . 64 VAL HG12 . 30064 1 419 . 1 1 41 41 VAL HG13 H 1 0.384 0.033 . 2 . . . . 64 VAL HG13 . 30064 1 420 . 1 1 41 41 VAL HG21 H 1 0.504 0.033 . 2 . . . . 64 VAL HG21 . 30064 1 421 . 1 1 41 41 VAL HG22 H 1 0.504 0.033 . 2 . . . . 64 VAL HG22 . 30064 1 422 . 1 1 41 41 VAL HG23 H 1 0.504 0.033 . 2 . . . . 64 VAL HG23 . 30064 1 423 . 1 1 41 41 VAL C C 13 174.727 0.000 . 1 . . . . 64 VAL C . 30064 1 424 . 1 1 41 41 VAL CA C 13 60.952 0.090 . 1 . . . . 64 VAL CA . 30064 1 425 . 1 1 41 41 VAL CB C 13 33.100 0.131 . 1 . . . . 64 VAL CB . 30064 1 426 . 1 1 41 41 VAL CG1 C 13 20.380 0.138 . 1 . . . . 64 VAL CG1 . 30064 1 427 . 1 1 41 41 VAL CG2 C 13 21.585 0.072 . 1 . . . . 64 VAL CG2 . 30064 1 428 . 1 1 41 41 VAL N N 15 120.691 0.028 . 1 . . . . 64 VAL N . 30064 1 429 . 1 1 42 42 ALA H H 1 10.303 0.028 . 1 . . . . 65 ALA H . 30064 1 430 . 1 1 42 42 ALA HA H 1 4.739 0.039 . 1 . . . . 65 ALA HA . 30064 1 431 . 1 1 42 42 ALA HB1 H 1 1.252 0.035 . 1 . . . . 65 ALA HB1 . 30064 1 432 . 1 1 42 42 ALA HB2 H 1 1.252 0.035 . 1 . . . . 65 ALA HB2 . 30064 1 433 . 1 1 42 42 ALA HB3 H 1 1.252 0.035 . 1 . . . . 65 ALA HB3 . 30064 1 434 . 1 1 42 42 ALA C C 13 176.440 0.000 . 1 . . . . 65 ALA C . 30064 1 435 . 1 1 42 42 ALA CA C 13 50.455 0.059 . 1 . . . . 65 ALA CA . 30064 1 436 . 1 1 42 42 ALA CB C 13 21.616 0.034 . 1 . . . . 65 ALA CB . 30064 1 437 . 1 1 42 42 ALA N N 15 131.863 0.070 . 1 . . . . 65 ALA N . 30064 1 438 . 1 1 43 43 CYS H H 1 8.587 0.013 . 1 . . . . 66 CYS H . 30064 1 439 . 1 1 43 43 CYS HA H 1 4.737 0.034 . 1 . . . . 66 CYS HA . 30064 1 440 . 1 1 43 43 CYS HB2 H 1 2.672 0.026 . 2 . . . . 66 CYS HB2 . 30064 1 441 . 1 1 43 43 CYS HB3 H 1 2.983 0.024 . 2 . . . . 66 CYS HB3 . 30064 1 442 . 1 1 43 43 CYS C C 13 176.875 0.000 . 1 . . . . 66 CYS C . 30064 1 443 . 1 1 43 43 CYS CA C 13 53.021 0.076 . 1 . . . . 66 CYS CA . 30064 1 444 . 1 1 43 43 CYS CB C 13 31.308 0.019 . 1 . . . . 66 CYS CB . 30064 1 445 . 1 1 43 43 CYS N N 15 115.105 0.044 . 1 . . . . 66 CYS N . 30064 1 446 . 1 1 44 44 GLU H H 1 9.568 0.006 . 1 . . . . 67 GLU H . 30064 1 447 . 1 1 44 44 GLU HA H 1 4.409 0.032 . 1 . . . . 67 GLU HA . 30064 1 448 . 1 1 44 44 GLU HB2 H 1 2.207 0.001 . 2 . . . . 67 GLU HB2 . 30064 1 449 . 1 1 44 44 GLU HB3 H 1 2.005 0.005 . 2 . . . . 67 GLU HB3 . 30064 1 450 . 1 1 44 44 GLU HG2 H 1 2.311 0.005 . 2 . . . . 67 GLU HG2 . 30064 1 451 . 1 1 44 44 GLU HG3 H 1 2.425 0.001 . 2 . . . . 67 GLU HG3 . 30064 1 452 . 1 1 44 44 GLU C C 13 176.851 0.000 . 1 . . . . 67 GLU C . 30064 1 453 . 1 1 44 44 GLU CA C 13 57.511 0.045 . 1 . . . . 67 GLU CA . 30064 1 454 . 1 1 44 44 GLU CB C 13 29.621 0.022 . 1 . . . . 67 GLU CB . 30064 1 455 . 1 1 44 44 GLU CG C 13 36.423 0.037 . 1 . . . . 67 GLU CG . 30064 1 456 . 1 1 44 44 GLU N N 15 124.654 0.051 . 1 . . . . 67 GLU N . 30064 1 457 . 1 1 45 45 LEU H H 1 8.748 0.050 . 1 . . . . 68 LEU H . 30064 1 458 . 1 1 45 45 LEU HA H 1 4.137 0.036 . 1 . . . . 68 LEU HA . 30064 1 459 . 1 1 45 45 LEU HB2 H 1 1.381 0.042 . 2 . . . . 68 LEU HB2 . 30064 1 460 . 1 1 45 45 LEU HB3 H 1 1.468 0.044 . 2 . . . . 68 LEU HB3 . 30064 1 461 . 1 1 45 45 LEU HG H 1 1.322 0.038 . 1 . . . . 68 LEU HG . 30064 1 462 . 1 1 45 45 LEU HD11 H 1 0.201 0.035 . 2 . . . . 68 LEU HD11 . 30064 1 463 . 1 1 45 45 LEU HD12 H 1 0.201 0.035 . 2 . . . . 68 LEU HD12 . 30064 1 464 . 1 1 45 45 LEU HD13 H 1 0.201 0.035 . 2 . . . . 68 LEU HD13 . 30064 1 465 . 1 1 45 45 LEU HD21 H 1 0.438 0.034 . 2 . . . . 68 LEU HD21 . 30064 1 466 . 1 1 45 45 LEU HD22 H 1 0.438 0.034 . 2 . . . . 68 LEU HD22 . 30064 1 467 . 1 1 45 45 LEU HD23 H 1 0.438 0.034 . 2 . . . . 68 LEU HD23 . 30064 1 468 . 1 1 45 45 LEU C C 13 177.097 0.000 . 1 . . . . 68 LEU C . 30064 1 469 . 1 1 45 45 LEU CA C 13 55.542 0.097 . 1 . . . . 68 LEU CA . 30064 1 470 . 1 1 45 45 LEU CB C 13 42.955 0.090 . 1 . . . . 68 LEU CB . 30064 1 471 . 1 1 45 45 LEU CG C 13 26.736 0.097 . 1 . . . . 68 LEU CG . 30064 1 472 . 1 1 45 45 LEU CD1 C 13 23.160 0.057 . 1 . . . . 68 LEU CD1 . 30064 1 473 . 1 1 45 45 LEU CD2 C 13 24.008 0.067 . 1 . . . . 68 LEU CD2 . 30064 1 474 . 1 1 45 45 LEU N N 15 124.460 0.023 . 1 . . . . 68 LEU N . 30064 1 475 . 1 1 46 46 LYS H H 1 8.260 0.023 . 1 . . . . 69 LYS H . 30064 1 476 . 1 1 46 46 LYS HA H 1 4.285 0.036 . 1 . . . . 69 LYS HA . 30064 1 477 . 1 1 46 46 LYS HB2 H 1 1.679 0.000 . 2 . . . . 69 LYS HB2 . 30064 1 478 . 1 1 46 46 LYS HB3 H 1 1.815 0.024 . 2 . . . . 69 LYS HB3 . 30064 1 479 . 1 1 46 46 LYS HG2 H 1 1.313 0.029 . 2 . . . . 69 LYS HG2 . 30064 1 480 . 1 1 46 46 LYS HG3 H 1 1.313 0.029 . 2 . . . . 69 LYS HG3 . 30064 1 481 . 1 1 46 46 LYS HD2 H 1 1.626 0.035 . 2 . . . . 69 LYS HD2 . 30064 1 482 . 1 1 46 46 LYS HD3 H 1 1.626 0.035 . 2 . . . . 69 LYS HD3 . 30064 1 483 . 1 1 46 46 LYS HE2 H 1 2.934 0.042 . 2 . . . . 69 LYS HE2 . 30064 1 484 . 1 1 46 46 LYS HE3 H 1 2.934 0.042 . 2 . . . . 69 LYS HE3 . 30064 1 485 . 1 1 46 46 LYS C C 13 175.161 0.000 . 1 . . . . 69 LYS C . 30064 1 486 . 1 1 46 46 LYS CA C 13 55.991 0.051 . 1 . . . . 69 LYS CA . 30064 1 487 . 1 1 46 46 LYS CB C 13 33.008 0.053 . 1 . . . . 69 LYS CB . 30064 1 488 . 1 1 46 46 LYS CG C 13 24.366 0.075 . 1 . . . . 69 LYS CG . 30064 1 489 . 1 1 46 46 LYS CD C 13 28.985 0.068 . 1 . . . . 69 LYS CD . 30064 1 490 . 1 1 46 46 LYS CE C 13 42.021 0.038 . 1 . . . . 69 LYS CE . 30064 1 491 . 1 1 46 46 LYS N N 15 122.600 0.002 . 1 . . . . 69 LYS N . 30064 1 492 . 1 1 47 47 ASN H H 1 7.967 0.007 . 1 . . . . 70 ASN H . 30064 1 493 . 1 1 47 47 ASN HA H 1 4.400 0.041 . 1 . . . . 70 ASN HA . 30064 1 494 . 1 1 47 47 ASN HB2 H 1 2.586 0.030 . 2 . . . . 70 ASN HB2 . 30064 1 495 . 1 1 47 47 ASN HB3 H 1 2.685 0.033 . 2 . . . . 70 ASN HB3 . 30064 1 496 . 1 1 47 47 ASN HD21 H 1 6.729 0.005 . 2 . . . . 70 ASN HD21 . 30064 1 497 . 1 1 47 47 ASN HD22 H 1 7.436 0.007 . 2 . . . . 70 ASN HD22 . 30064 1 498 . 1 1 47 47 ASN CA C 13 54.629 0.104 . 1 . . . . 70 ASN CA . 30064 1 499 . 1 1 47 47 ASN CB C 13 40.240 0.061 . 1 . . . . 70 ASN CB . 30064 1 500 . 1 1 47 47 ASN N N 15 125.702 0.008 . 1 . . . . 70 ASN N . 30064 1 501 . 1 1 47 47 ASN ND2 N 15 113.336 0.034 . 1 . . . . 70 ASN ND2 . 30064 1 stop_ save_