data_34082 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34082 _Entry.Title ; Solution structure of the B. subtilis anti-sigma-F factor, FIN ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-05 _Entry.Accession_date 2017-01-05 _Entry.Last_release_date 2017-06-13 _Entry.Original_release_date 2017-06-13 _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 S. Martinez-Lumbreras S. . . . 34082 2 C. Alfano C. . . . 34082 3 R. Isaacson R. L. . . 34082 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Zinc finger' . 34082 'bacillus subtilis' . 34082 'sigma factor' . 34082 sporulation . 34082 transcription . 34082 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34082 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 272 34082 '15N chemical shifts' 79 34082 '1H chemical shifts' 443 34082 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 2 . . 2017-10-17 2017-01-05 update BMRB 'update entry citation' 34082 1 . . 2017-06-15 2017-01-05 original author 'original release' 34082 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5MSL 'BMRB Entry Tracking System' 34082 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34082 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1111/mmi.13724 _Citation.PubMed_ID 28598017 _Citation.Full_citation . _Citation.Title ; A Novel RNA Polymerase-binding Protein that interacts with a Sigma-Factor Docking Site. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Microbiol.' _Citation.Journal_name_full . _Citation.Journal_volume 105 _Citation.Journal_issue 4 _Citation.Journal_ASTM MOMIEE _Citation.Journal_ISSN 1365-2958 _Citation.Journal_CSD 2007 _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 652 _Citation.Page_last 662 _Citation.Year 2017 _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 A. 'Wang Erickson' A. F. . . 34082 1 2 P. Deighan P. . . . 34082 1 3 S. Chen S. . . . 34082 1 4 K. Barrasso K. . . . 34082 1 5 C. Garcia C. P. . . 34082 1 6 S. Martinez-Lumbreras S. . . . 34082 1 7 C. Alfano C. . . . 34082 1 8 E. Krysztofinska E. M. . . 34082 1 9 A. Thapaliya A. . . . 34082 1 10 A. Camp A. H. . . 34082 1 11 R. Isaacson R. L. . . 34082 1 12 A. Hochschild A. . . . 34082 1 13 R. Losick R. . . . 34082 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34082 _Assembly.ID 1 _Assembly.Name 'Anti-sigma-F factor Fin' _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 . . . . . . 34082 1 2 entity_2 2 $entity_ZN B A no . . . . . . 34082 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34082 _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 ; QSMALHYYCRHCGVKVGSLE SSMVSTDSLGFQHLTNEERN DMISYKENGDVHVLTICEDC QEALDRNPHYHEYHT ; _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 75 _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 . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8686.572 _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 'Suppressor of recU and recB SubA' na 34082 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLN . 34082 1 2 0 SER . 34082 1 3 1 MET . 34082 1 4 2 ALA . 34082 1 5 3 LEU . 34082 1 6 4 HIS . 34082 1 7 5 TYR . 34082 1 8 6 TYR . 34082 1 9 7 CYS . 34082 1 10 8 ARG . 34082 1 11 9 HIS . 34082 1 12 10 CYS . 34082 1 13 11 GLY . 34082 1 14 12 VAL . 34082 1 15 13 LYS . 34082 1 16 14 VAL . 34082 1 17 15 GLY . 34082 1 18 16 SER . 34082 1 19 17 LEU . 34082 1 20 18 GLU . 34082 1 21 19 SER . 34082 1 22 20 SER . 34082 1 23 21 MET . 34082 1 24 22 VAL . 34082 1 25 23 SER . 34082 1 26 24 THR . 34082 1 27 25 ASP . 34082 1 28 26 SER . 34082 1 29 27 LEU . 34082 1 30 28 GLY . 34082 1 31 29 PHE . 34082 1 32 30 GLN . 34082 1 33 31 HIS . 34082 1 34 32 LEU . 34082 1 35 33 THR . 34082 1 36 34 ASN . 34082 1 37 35 GLU . 34082 1 38 36 GLU . 34082 1 39 37 ARG . 34082 1 40 38 ASN . 34082 1 41 39 ASP . 34082 1 42 40 MET . 34082 1 43 41 ILE . 34082 1 44 42 SER . 34082 1 45 43 TYR . 34082 1 46 44 LYS . 34082 1 47 45 GLU . 34082 1 48 46 ASN . 34082 1 49 47 GLY . 34082 1 50 48 ASP . 34082 1 51 49 VAL . 34082 1 52 50 HIS . 34082 1 53 51 VAL . 34082 1 54 52 LEU . 34082 1 55 53 THR . 34082 1 56 54 ILE . 34082 1 57 55 CYS . 34082 1 58 56 GLU . 34082 1 59 57 ASP . 34082 1 60 58 CYS . 34082 1 61 59 GLN . 34082 1 62 60 GLU . 34082 1 63 61 ALA . 34082 1 64 62 LEU . 34082 1 65 63 ASP . 34082 1 66 64 ARG . 34082 1 67 65 ASN . 34082 1 68 66 PRO . 34082 1 69 67 HIS . 34082 1 70 68 TYR . 34082 1 71 69 HIS . 34082 1 72 70 GLU . 34082 1 73 71 TYR . 34082 1 74 72 HIS . 34082 1 75 73 THR . 34082 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 . GLN 1 1 34082 1 . SER 2 2 34082 1 . MET 3 3 34082 1 . ALA 4 4 34082 1 . LEU 5 5 34082 1 . HIS 6 6 34082 1 . TYR 7 7 34082 1 . TYR 8 8 34082 1 . CYS 9 9 34082 1 . ARG 10 10 34082 1 . HIS 11 11 34082 1 . CYS 12 12 34082 1 . GLY 13 13 34082 1 . VAL 14 14 34082 1 . LYS 15 15 34082 1 . VAL 16 16 34082 1 . GLY 17 17 34082 1 . SER 18 18 34082 1 . LEU 19 19 34082 1 . GLU 20 20 34082 1 . SER 21 21 34082 1 . SER 22 22 34082 1 . MET 23 23 34082 1 . VAL 24 24 34082 1 . SER 25 25 34082 1 . THR 26 26 34082 1 . ASP 27 27 34082 1 . SER 28 28 34082 1 . LEU 29 29 34082 1 . GLY 30 30 34082 1 . PHE 31 31 34082 1 . GLN 32 32 34082 1 . HIS 33 33 34082 1 . LEU 34 34 34082 1 . THR 35 35 34082 1 . ASN 36 36 34082 1 . GLU 37 37 34082 1 . GLU 38 38 34082 1 . ARG 39 39 34082 1 . ASN 40 40 34082 1 . ASP 41 41 34082 1 . MET 42 42 34082 1 . ILE 43 43 34082 1 . SER 44 44 34082 1 . TYR 45 45 34082 1 . LYS 46 46 34082 1 . GLU 47 47 34082 1 . ASN 48 48 34082 1 . GLY 49 49 34082 1 . ASP 50 50 34082 1 . VAL 51 51 34082 1 . HIS 52 52 34082 1 . VAL 53 53 34082 1 . LEU 54 54 34082 1 . THR 55 55 34082 1 . ILE 56 56 34082 1 . CYS 57 57 34082 1 . GLU 58 58 34082 1 . ASP 59 59 34082 1 . CYS 60 60 34082 1 . GLN 61 61 34082 1 . GLU 62 62 34082 1 . ALA 63 63 34082 1 . LEU 64 64 34082 1 . ASP 65 65 34082 1 . ARG 66 66 34082 1 . ASN 67 67 34082 1 . PRO 68 68 34082 1 . HIS 69 69 34082 1 . TYR 70 70 34082 1 . HIS 71 71 34082 1 . GLU 72 72 34082 1 . TYR 73 73 34082 1 . HIS 74 74 34082 1 . THR 75 75 34082 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 34082 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _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 65.409 _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 'ZINC ION' BMRB 34082 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 34082 2 ZN 'Three letter code' 34082 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 ZN $chem_comp_ZN 34082 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 34082 _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 . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . 'fin, subA, yabK, BSU00540' . 34082 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 34082 _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 BL21' . . 511693 . . . . . . . . . . . . 34082 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 34082 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 ZN _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/Zn/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 Zn _Chem_comp.Formula_weight 65.409 _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 InChI=1S/Zn/q+2 InChI InChI 1.03 34082 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 34082 ZN [Zn++] SMILES CACTVS 3.341 34082 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 34082 ZN [Zn+2] SMILES ACDLabs 10.04 34082 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 34082 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34082 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 34082 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34082 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34082 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34082 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '400 uM FIN, 10 mM potassium phosphate, 150 mM sodium chloride, 250 uM TCEP, 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 FIN 'natural abundance' . . 1 $entity_1 . . 400 . . uM . . . . 34082 1 2 TCEP 'natural abundance' . . . . . . 250 . . uM . . . . 34082 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34082 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 34082 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34082 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '450 uM [U-100% 13C; U-100% 15N] FIN, 10 mM potassium phosphate, 150 mM sodium chloride, 250 uM TCEP, 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 FIN '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 450 . . uM . . . . 34082 2 2 TCEP 'natural abundance' . . . . . . 250 . . uM . . . . 34082 2 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34082 2 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 34082 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 34082 _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' 166 . mM 34082 1 pH 6.0 . pH 34082 1 pressure 1 . atm 34082 1 temperature 298 . K 34082 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34082 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34082 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34082 1 'structure calculation' 34082 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34082 _Software.ID 2 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34082 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34082 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34082 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34082 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34082 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34082 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34082 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34082 4 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 34082 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34082 _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 . 700 . . . 34082 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 34082 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34082 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34082 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34082 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34082 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34082 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34082 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34082 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 34082 _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 . . . . . 34082 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34082 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34082 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 34082 _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' . . . 34082 1 2 '2D 1H-13C HSQC' . . . 34082 1 3 '3D CBCA(CO)NH' . . . 34082 1 4 '3D HNCACB' . . . 34082 1 5 '3D HNCO' . . . 34082 1 6 '3D HCCH-TOCSY' . . . 34082 1 7 '2D 1H-1H NOESY' . . . 34082 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER HA H 1 4.183 0.000 . 1 . . . A 0 SER HA . 34082 1 2 . 1 1 2 2 SER HB2 H 1 3.989 0.000 . 2 . . . A 0 SER HB2 . 34082 1 3 . 1 1 2 2 SER CA C 13 57.848 0.000 . 1 . . . A 0 SER CA . 34082 1 4 . 1 1 2 2 SER CB C 13 63.475 0.000 . 1 . . . A 0 SER CB . 34082 1 5 . 1 1 3 3 MET HA H 1 4.563 0.006 . 1 . . . A 1 MET HA . 34082 1 6 . 1 1 3 3 MET HB2 H 1 2.100 0.031 . 2 . . . A 1 MET HB2 . 34082 1 7 . 1 1 3 3 MET HB3 H 1 2.006 0.008 . 2 . . . A 1 MET HB3 . 34082 1 8 . 1 1 3 3 MET HG2 H 1 2.587 0.001 . 2 . . . A 1 MET HG2 . 34082 1 9 . 1 1 3 3 MET HG3 H 1 2.533 0.007 . 2 . . . A 1 MET HG3 . 34082 1 10 . 1 1 3 3 MET C C 13 175.649 0.000 . 1 . . . A 1 MET C . 34082 1 11 . 1 1 3 3 MET CA C 13 55.803 0.022 . 1 . . . A 1 MET CA . 34082 1 12 . 1 1 3 3 MET CB C 13 33.678 0.080 . 1 . . . A 1 MET CB . 34082 1 13 . 1 1 3 3 MET CG C 13 32.341 0.003 . 1 . . . A 1 MET CG . 34082 1 14 . 1 1 4 4 ALA H H 1 8.403 0.003 . 1 . . . A 2 ALA H . 34082 1 15 . 1 1 4 4 ALA HA H 1 4.499 0.012 . 1 . . . A 2 ALA HA . 34082 1 16 . 1 1 4 4 ALA HB1 H 1 1.255 0.008 . 1 . . . A 2 ALA HB1 . 34082 1 17 . 1 1 4 4 ALA HB2 H 1 1.255 0.008 . 1 . . . A 2 ALA HB2 . 34082 1 18 . 1 1 4 4 ALA HB3 H 1 1.255 0.008 . 1 . . . A 2 ALA HB3 . 34082 1 19 . 1 1 4 4 ALA C C 13 175.650 0.000 . 1 . . . A 2 ALA C . 34082 1 20 . 1 1 4 4 ALA CA C 13 51.806 0.059 . 1 . . . A 2 ALA CA . 34082 1 21 . 1 1 4 4 ALA CB C 13 20.231 0.152 . 1 . . . A 2 ALA CB . 34082 1 22 . 1 1 4 4 ALA N N 15 126.900 0.039 . 1 . . . A 2 ALA N . 34082 1 23 . 1 1 5 5 LEU H H 1 8.121 0.008 . 1 . . . A 3 LEU H . 34082 1 24 . 1 1 5 5 LEU HA H 1 4.649 0.010 . 1 . . . A 3 LEU HA . 34082 1 25 . 1 1 5 5 LEU HB2 H 1 1.490 0.005 . 2 . . . A 3 LEU HB2 . 34082 1 26 . 1 1 5 5 LEU HB3 H 1 1.191 0.007 . 2 . . . A 3 LEU HB3 . 34082 1 27 . 1 1 5 5 LEU HG H 1 1.437 0.012 . 1 . . . A 3 LEU HG . 34082 1 28 . 1 1 5 5 LEU HD11 H 1 0.782 0.005 . 2 . . . A 3 LEU HD11 . 34082 1 29 . 1 1 5 5 LEU HD12 H 1 0.782 0.005 . 2 . . . A 3 LEU HD12 . 34082 1 30 . 1 1 5 5 LEU HD13 H 1 0.782 0.005 . 2 . . . A 3 LEU HD13 . 34082 1 31 . 1 1 5 5 LEU HD21 H 1 0.675 0.005 . 2 . . . A 3 LEU HD21 . 34082 1 32 . 1 1 5 5 LEU HD22 H 1 0.675 0.005 . 2 . . . A 3 LEU HD22 . 34082 1 33 . 1 1 5 5 LEU HD23 H 1 0.675 0.005 . 2 . . . A 3 LEU HD23 . 34082 1 34 . 1 1 5 5 LEU C C 13 175.549 0.000 . 1 . . . A 3 LEU C . 34082 1 35 . 1 1 5 5 LEU CA C 13 54.369 0.136 . 1 . . . A 3 LEU CA . 34082 1 36 . 1 1 5 5 LEU CB C 13 43.727 0.100 . 1 . . . A 3 LEU CB . 34082 1 37 . 1 1 5 5 LEU CG C 13 27.913 0.001 . 1 . . . A 3 LEU CG . 34082 1 38 . 1 1 5 5 LEU CD1 C 13 25.555 0.004 . 2 . . . A 3 LEU CD1 . 34082 1 39 . 1 1 5 5 LEU CD2 C 13 24.697 0.127 . 2 . . . A 3 LEU CD2 . 34082 1 40 . 1 1 5 5 LEU N N 15 122.198 0.030 . 1 . . . A 3 LEU N . 34082 1 41 . 1 1 6 6 HIS H H 1 8.432 0.003 . 1 . . . A 4 HIS H . 34082 1 42 . 1 1 6 6 HIS HA H 1 4.883 0.014 . 1 . . . A 4 HIS HA . 34082 1 43 . 1 1 6 6 HIS HB2 H 1 2.958 0.005 . 2 . . . A 4 HIS HB2 . 34082 1 44 . 1 1 6 6 HIS HB3 H 1 2.796 0.005 . 2 . . . A 4 HIS HB3 . 34082 1 45 . 1 1 6 6 HIS HD2 H 1 7.031 0.002 . 1 . . . A 4 HIS HD2 . 34082 1 46 . 1 1 6 6 HIS C C 13 173.328 0.000 . 1 . . . A 4 HIS C . 34082 1 47 . 1 1 6 6 HIS CA C 13 54.624 0.014 . 1 . . . A 4 HIS CA . 34082 1 48 . 1 1 6 6 HIS CB C 13 33.046 0.085 . 1 . . . A 4 HIS CB . 34082 1 49 . 1 1 6 6 HIS CD2 C 13 119.824 0.000 . 1 . . . A 4 HIS CD2 . 34082 1 50 . 1 1 6 6 HIS N N 15 121.263 0.085 . 1 . . . A 4 HIS N . 34082 1 51 . 1 1 7 7 TYR H H 1 8.714 0.005 . 1 . . . A 5 TYR H . 34082 1 52 . 1 1 7 7 TYR HA H 1 5.333 0.018 . 1 . . . A 5 TYR HA . 34082 1 53 . 1 1 7 7 TYR HB2 H 1 2.785 0.019 . 2 . . . A 5 TYR HB2 . 34082 1 54 . 1 1 7 7 TYR HB3 H 1 2.586 0.003 . 2 . . . A 5 TYR HB3 . 34082 1 55 . 1 1 7 7 TYR HD1 H 1 6.832 0.006 . 3 . . . A 5 TYR HD1 . 34082 1 56 . 1 1 7 7 TYR HD2 H 1 6.832 0.006 . 3 . . . A 5 TYR HD2 . 34082 1 57 . 1 1 7 7 TYR HE1 H 1 6.671 0.003 . 3 . . . A 5 TYR HE1 . 34082 1 58 . 1 1 7 7 TYR HE2 H 1 6.671 0.003 . 3 . . . A 5 TYR HE2 . 34082 1 59 . 1 1 7 7 TYR C C 13 175.456 0.000 . 1 . . . A 5 TYR C . 34082 1 60 . 1 1 7 7 TYR CA C 13 56.930 0.085 . 1 . . . A 5 TYR CA . 34082 1 61 . 1 1 7 7 TYR CB C 13 40.495 0.032 . 1 . . . A 5 TYR CB . 34082 1 62 . 1 1 7 7 TYR CD1 C 13 133.132 0.000 . 3 . . . A 5 TYR CD1 . 34082 1 63 . 1 1 7 7 TYR CD2 C 13 133.132 0.000 . 3 . . . A 5 TYR CD2 . 34082 1 64 . 1 1 7 7 TYR CE1 C 13 118.227 0.055 . 3 . . . A 5 TYR CE1 . 34082 1 65 . 1 1 7 7 TYR CE2 C 13 118.227 0.055 . 3 . . . A 5 TYR CE2 . 34082 1 66 . 1 1 7 7 TYR N N 15 122.659 0.024 . 1 . . . A 5 TYR N . 34082 1 67 . 1 1 8 8 TYR H H 1 8.882 0.006 . 1 . . . A 6 TYR H . 34082 1 68 . 1 1 8 8 TYR HA H 1 5.197 0.007 . 1 . . . A 6 TYR HA . 34082 1 69 . 1 1 8 8 TYR HB2 H 1 2.625 0.018 . 2 . . . A 6 TYR HB2 . 34082 1 70 . 1 1 8 8 TYR HB3 H 1 2.445 0.006 . 2 . . . A 6 TYR HB3 . 34082 1 71 . 1 1 8 8 TYR HD1 H 1 6.839 0.004 . 3 . . . A 6 TYR HD1 . 34082 1 72 . 1 1 8 8 TYR HD2 H 1 6.839 0.004 . 3 . . . A 6 TYR HD2 . 34082 1 73 . 1 1 8 8 TYR HE1 H 1 6.376 0.013 . 3 . . . A 6 TYR HE1 . 34082 1 74 . 1 1 8 8 TYR HE2 H 1 6.376 0.013 . 3 . . . A 6 TYR HE2 . 34082 1 75 . 1 1 8 8 TYR C C 13 174.689 0.000 . 1 . . . A 6 TYR C . 34082 1 76 . 1 1 8 8 TYR CA C 13 56.379 0.050 . 1 . . . A 6 TYR CA . 34082 1 77 . 1 1 8 8 TYR CB C 13 42.943 0.029 . 1 . . . A 6 TYR CB . 34082 1 78 . 1 1 8 8 TYR CD1 C 13 133.112 0.051 . 3 . . . A 6 TYR CD1 . 34082 1 79 . 1 1 8 8 TYR CD2 C 13 133.112 0.051 . 3 . . . A 6 TYR CD2 . 34082 1 80 . 1 1 8 8 TYR CE1 C 13 117.700 0.033 . 3 . . . A 6 TYR CE1 . 34082 1 81 . 1 1 8 8 TYR CE2 C 13 117.700 0.033 . 3 . . . A 6 TYR CE2 . 34082 1 82 . 1 1 8 8 TYR N N 15 121.233 0.041 . 1 . . . A 6 TYR N . 34082 1 83 . 1 1 9 9 CYS H H 1 9.175 0.006 . 1 . . . A 7 CYS H . 34082 1 84 . 1 1 9 9 CYS HA H 1 4.316 0.010 . 1 . . . A 7 CYS HA . 34082 1 85 . 1 1 9 9 CYS HB2 H 1 3.518 0.017 . 2 . . . A 7 CYS HB2 . 34082 1 86 . 1 1 9 9 CYS HB3 H 1 2.690 0.009 . 2 . . . A 7 CYS HB3 . 34082 1 87 . 1 1 9 9 CYS C C 13 178.079 0.000 . 1 . . . A 7 CYS C . 34082 1 88 . 1 1 9 9 CYS CA C 13 59.266 0.063 . 1 . . . A 7 CYS CA . 34082 1 89 . 1 1 9 9 CYS CB C 13 31.773 0.052 . 1 . . . A 7 CYS CB . 34082 1 90 . 1 1 9 9 CYS N N 15 123.906 0.035 . 1 . . . A 7 CYS N . 34082 1 91 . 1 1 10 10 ARG H H 1 9.583 0.008 . 1 . . . A 8 ARG H . 34082 1 92 . 1 1 10 10 ARG HA H 1 4.237 0.004 . 1 . . . A 8 ARG HA . 34082 1 93 . 1 1 10 10 ARG HB2 H 1 2.024 0.007 . 2 . . . A 8 ARG HB2 . 34082 1 94 . 1 1 10 10 ARG HB3 H 1 1.739 0.013 . 2 . . . A 8 ARG HB3 . 34082 1 95 . 1 1 10 10 ARG HG2 H 1 1.642 0.010 . 2 . . . A 8 ARG HG2 . 34082 1 96 . 1 1 10 10 ARG HG3 H 1 1.087 0.021 . 2 . . . A 8 ARG HG3 . 34082 1 97 . 1 1 10 10 ARG HD2 H 1 3.099 0.010 . 2 . . . A 8 ARG HD2 . 34082 1 98 . 1 1 10 10 ARG HE H 1 7.114 0.010 . 1 . . . A 8 ARG HE . 34082 1 99 . 1 1 10 10 ARG C C 13 175.053 0.000 . 1 . . . A 8 ARG C . 34082 1 100 . 1 1 10 10 ARG CA C 13 57.769 0.097 . 1 . . . A 8 ARG CA . 34082 1 101 . 1 1 10 10 ARG CB C 13 30.919 0.121 . 1 . . . A 8 ARG CB . 34082 1 102 . 1 1 10 10 ARG CG C 13 26.306 0.014 . 1 . . . A 8 ARG CG . 34082 1 103 . 1 1 10 10 ARG CD C 13 43.625 0.011 . 1 . . . A 8 ARG CD . 34082 1 104 . 1 1 10 10 ARG N N 15 130.859 0.077 . 1 . . . A 8 ARG N . 34082 1 105 . 1 1 10 10 ARG NE N 15 84.037 0.000 . 1 . . . A 8 ARG NE . 34082 1 106 . 1 1 11 11 HIS H H 1 9.236 0.007 . 1 . . . A 9 HIS H . 34082 1 107 . 1 1 11 11 HIS HA H 1 4.862 0.007 . 1 . . . A 9 HIS HA . 34082 1 108 . 1 1 11 11 HIS HB2 H 1 3.539 0.008 . 2 . . . A 9 HIS HB2 . 34082 1 109 . 1 1 11 11 HIS HB3 H 1 3.450 0.016 . 2 . . . A 9 HIS HB3 . 34082 1 110 . 1 1 11 11 HIS C C 13 176.112 0.000 . 1 . . . A 9 HIS C . 34082 1 111 . 1 1 11 11 HIS CA C 13 58.156 0.031 . 1 . . . A 9 HIS CA . 34082 1 112 . 1 1 11 11 HIS CB C 13 31.165 0.090 . 1 . . . A 9 HIS CB . 34082 1 113 . 1 1 11 11 HIS N N 15 122.251 0.102 . 1 . . . A 9 HIS N . 34082 1 114 . 1 1 12 12 CYS H H 1 8.514 0.006 . 1 . . . A 10 CYS H . 34082 1 115 . 1 1 12 12 CYS HA H 1 4.959 0.008 . 1 . . . A 10 CYS HA . 34082 1 116 . 1 1 12 12 CYS HB2 H 1 3.249 0.005 . 2 . . . A 10 CYS HB2 . 34082 1 117 . 1 1 12 12 CYS HB3 H 1 2.620 0.008 . 2 . . . A 10 CYS HB3 . 34082 1 118 . 1 1 12 12 CYS C C 13 177.328 0.000 . 1 . . . A 10 CYS C . 34082 1 119 . 1 1 12 12 CYS CA C 13 59.402 0.052 . 1 . . . A 10 CYS CA . 34082 1 120 . 1 1 12 12 CYS CB C 13 32.615 0.119 . 1 . . . A 10 CYS CB . 34082 1 121 . 1 1 12 12 CYS N N 15 119.159 0.038 . 1 . . . A 10 CYS N . 34082 1 122 . 1 1 13 13 GLY H H 1 7.772 0.005 . 1 . . . A 11 GLY H . 34082 1 123 . 1 1 13 13 GLY HA2 H 1 4.251 0.004 . 2 . . . A 11 GLY HA2 . 34082 1 124 . 1 1 13 13 GLY HA3 H 1 3.993 0.006 . 2 . . . A 11 GLY HA3 . 34082 1 125 . 1 1 13 13 GLY CA C 13 46.381 0.042 . 1 . . . A 11 GLY CA . 34082 1 126 . 1 1 13 13 GLY N N 15 113.037 0.050 . 1 . . . A 11 GLY N . 34082 1 127 . 1 1 14 14 VAL H H 1 8.324 0.004 . 1 . . . A 12 VAL H . 34082 1 128 . 1 1 14 14 VAL HA H 1 4.206 0.009 . 1 . . . A 12 VAL HA . 34082 1 129 . 1 1 14 14 VAL HB H 1 2.394 0.003 . 1 . . . A 12 VAL HB . 34082 1 130 . 1 1 14 14 VAL HG11 H 1 1.114 0.007 . 2 . . . A 12 VAL HG11 . 34082 1 131 . 1 1 14 14 VAL HG12 H 1 1.114 0.007 . 2 . . . A 12 VAL HG12 . 34082 1 132 . 1 1 14 14 VAL HG13 H 1 1.114 0.007 . 2 . . . A 12 VAL HG13 . 34082 1 133 . 1 1 14 14 VAL HG21 H 1 0.990 0.005 . 2 . . . A 12 VAL HG21 . 34082 1 134 . 1 1 14 14 VAL HG22 H 1 0.990 0.005 . 2 . . . A 12 VAL HG22 . 34082 1 135 . 1 1 14 14 VAL HG23 H 1 0.990 0.005 . 2 . . . A 12 VAL HG23 . 34082 1 136 . 1 1 14 14 VAL C C 13 174.551 0.000 . 1 . . . A 12 VAL C . 34082 1 137 . 1 1 14 14 VAL CA C 13 62.901 0.019 . 1 . . . A 12 VAL CA . 34082 1 138 . 1 1 14 14 VAL CB C 13 32.934 0.055 . 1 . . . A 12 VAL CB . 34082 1 139 . 1 1 14 14 VAL CG1 C 13 21.607 0.046 . 2 . . . A 12 VAL CG1 . 34082 1 140 . 1 1 14 14 VAL CG2 C 13 21.571 0.077 . 2 . . . A 12 VAL CG2 . 34082 1 141 . 1 1 14 14 VAL N N 15 122.406 0.018 . 1 . . . A 12 VAL N . 34082 1 142 . 1 1 15 15 LYS H H 1 8.310 0.003 . 1 . . . A 13 LYS H . 34082 1 143 . 1 1 15 15 LYS HA H 1 3.995 0.005 . 1 . . . A 13 LYS HA . 34082 1 144 . 1 1 15 15 LYS HB2 H 1 1.680 0.005 . 2 . . . A 13 LYS HB2 . 34082 1 145 . 1 1 15 15 LYS HB3 H 1 1.483 0.007 . 2 . . . A 13 LYS HB3 . 34082 1 146 . 1 1 15 15 LYS HG2 H 1 0.987 0.010 . 2 . . . A 13 LYS HG2 . 34082 1 147 . 1 1 15 15 LYS HG3 H 1 0.894 0.007 . 2 . . . A 13 LYS HG3 . 34082 1 148 . 1 1 15 15 LYS HD2 H 1 1.475 0.005 . 2 . . . A 13 LYS HD2 . 34082 1 149 . 1 1 15 15 LYS HE2 H 1 2.969 0.000 . 2 . . . A 13 LYS HE2 . 34082 1 150 . 1 1 15 15 LYS C C 13 176.705 0.000 . 1 . . . A 13 LYS C . 34082 1 151 . 1 1 15 15 LYS CA C 13 57.029 0.010 . 1 . . . A 13 LYS CA . 34082 1 152 . 1 1 15 15 LYS CB C 13 32.478 0.073 . 1 . . . A 13 LYS CB . 34082 1 153 . 1 1 15 15 LYS CG C 13 25.073 0.007 . 1 . . . A 13 LYS CG . 34082 1 154 . 1 1 15 15 LYS CD C 13 29.386 0.011 . 1 . . . A 13 LYS CD . 34082 1 155 . 1 1 15 15 LYS CE C 13 42.212 0.000 . 1 . . . A 13 LYS CE . 34082 1 156 . 1 1 15 15 LYS N N 15 125.383 0.020 . 1 . . . A 13 LYS N . 34082 1 157 . 1 1 16 16 VAL H H 1 8.607 0.012 . 1 . . . A 14 VAL H . 34082 1 158 . 1 1 16 16 VAL HA H 1 4.051 0.004 . 1 . . . A 14 VAL HA . 34082 1 159 . 1 1 16 16 VAL HB H 1 1.672 0.010 . 1 . . . A 14 VAL HB . 34082 1 160 . 1 1 16 16 VAL HG11 H 1 0.851 0.005 . 2 . . . A 14 VAL HG11 . 34082 1 161 . 1 1 16 16 VAL HG12 H 1 0.851 0.005 . 2 . . . A 14 VAL HG12 . 34082 1 162 . 1 1 16 16 VAL HG13 H 1 0.851 0.005 . 2 . . . A 14 VAL HG13 . 34082 1 163 . 1 1 16 16 VAL HG21 H 1 0.685 0.005 . 2 . . . A 14 VAL HG21 . 34082 1 164 . 1 1 16 16 VAL HG22 H 1 0.685 0.005 . 2 . . . A 14 VAL HG22 . 34082 1 165 . 1 1 16 16 VAL HG23 H 1 0.685 0.005 . 2 . . . A 14 VAL HG23 . 34082 1 166 . 1 1 16 16 VAL CA C 13 62.348 0.094 . 1 . . . A 14 VAL CA . 34082 1 167 . 1 1 16 16 VAL CB C 13 33.152 0.126 . 1 . . . A 14 VAL CB . 34082 1 168 . 1 1 16 16 VAL CG1 C 13 21.494 0.008 . 2 . . . A 14 VAL CG1 . 34082 1 169 . 1 1 16 16 VAL CG2 C 13 21.506 0.010 . 2 . . . A 14 VAL CG2 . 34082 1 170 . 1 1 16 16 VAL N N 15 128.848 0.129 . 1 . . . A 14 VAL N . 34082 1 171 . 1 1 17 17 GLY H H 1 7.968 0.007 . 1 . . . A 15 GLY H . 34082 1 172 . 1 1 17 17 GLY HA2 H 1 4.043 0.006 . 2 . . . A 15 GLY HA2 . 34082 1 173 . 1 1 17 17 GLY C C 13 172.718 0.000 . 1 . . . A 15 GLY C . 34082 1 174 . 1 1 17 17 GLY CA C 13 45.755 0.062 . 1 . . . A 15 GLY CA . 34082 1 175 . 1 1 17 17 GLY N N 15 110.204 0.065 . 1 . . . A 15 GLY N . 34082 1 176 . 1 1 18 18 SER H H 1 8.315 0.004 . 1 . . . A 16 SER H . 34082 1 177 . 1 1 18 18 SER HA H 1 4.864 0.005 . 1 . . . A 16 SER HA . 34082 1 178 . 1 1 18 18 SER HB2 H 1 3.789 0.009 . 2 . . . A 16 SER HB2 . 34082 1 179 . 1 1 18 18 SER HB3 H 1 3.716 0.008 . 2 . . . A 16 SER HB3 . 34082 1 180 . 1 1 18 18 SER C C 13 174.833 0.000 . 1 . . . A 16 SER C . 34082 1 181 . 1 1 18 18 SER CA C 13 58.201 0.013 . 1 . . . A 16 SER CA . 34082 1 182 . 1 1 18 18 SER CB C 13 64.698 0.152 . 1 . . . A 16 SER CB . 34082 1 183 . 1 1 18 18 SER N N 15 115.481 0.031 . 1 . . . A 16 SER N . 34082 1 184 . 1 1 19 19 LEU H H 1 8.425 0.007 . 1 . . . A 17 LEU H . 34082 1 185 . 1 1 19 19 LEU HA H 1 4.455 0.007 . 1 . . . A 17 LEU HA . 34082 1 186 . 1 1 19 19 LEU HB2 H 1 1.548 0.002 . 2 . . . A 17 LEU HB2 . 34082 1 187 . 1 1 19 19 LEU HB3 H 1 1.503 0.006 . 2 . . . A 17 LEU HB3 . 34082 1 188 . 1 1 19 19 LEU HG H 1 1.501 0.006 . 1 . . . A 17 LEU HG . 34082 1 189 . 1 1 19 19 LEU HD11 H 1 0.794 0.006 . 2 . . . A 17 LEU HD11 . 34082 1 190 . 1 1 19 19 LEU HD12 H 1 0.794 0.006 . 2 . . . A 17 LEU HD12 . 34082 1 191 . 1 1 19 19 LEU HD13 H 1 0.794 0.006 . 2 . . . A 17 LEU HD13 . 34082 1 192 . 1 1 19 19 LEU HD21 H 1 0.795 0.006 . 2 . . . A 17 LEU HD21 . 34082 1 193 . 1 1 19 19 LEU HD22 H 1 0.795 0.006 . 2 . . . A 17 LEU HD22 . 34082 1 194 . 1 1 19 19 LEU HD23 H 1 0.795 0.006 . 2 . . . A 17 LEU HD23 . 34082 1 195 . 1 1 19 19 LEU C C 13 176.386 0.000 . 1 . . . A 17 LEU C . 34082 1 196 . 1 1 19 19 LEU CA C 13 55.221 0.034 . 1 . . . A 17 LEU CA . 34082 1 197 . 1 1 19 19 LEU CB C 13 43.561 0.031 . 1 . . . A 17 LEU CB . 34082 1 198 . 1 1 19 19 LEU CG C 13 27.628 0.000 . 1 . . . A 17 LEU CG . 34082 1 199 . 1 1 19 19 LEU CD1 C 13 25.013 0.000 . 2 . . . A 17 LEU CD1 . 34082 1 200 . 1 1 19 19 LEU CD2 C 13 24.181 0.000 . 2 . . . A 17 LEU CD2 . 34082 1 201 . 1 1 19 19 LEU N N 15 124.471 0.102 . 1 . . . A 17 LEU N . 34082 1 202 . 1 1 20 20 GLU H H 1 8.414 0.005 . 1 . . . A 18 GLU H . 34082 1 203 . 1 1 20 20 GLU HA H 1 4.235 0.011 . 1 . . . A 18 GLU HA . 34082 1 204 . 1 1 20 20 GLU HB2 H 1 2.090 0.008 . 2 . . . A 18 GLU HB2 . 34082 1 205 . 1 1 20 20 GLU HB3 H 1 1.962 0.004 . 2 . . . A 18 GLU HB3 . 34082 1 206 . 1 1 20 20 GLU HG2 H 1 2.285 0.012 . 2 . . . A 18 GLU HG2 . 34082 1 207 . 1 1 20 20 GLU C C 13 176.894 0.000 . 1 . . . A 18 GLU C . 34082 1 208 . 1 1 20 20 GLU CA C 13 57.004 0.018 . 1 . . . A 18 GLU CA . 34082 1 209 . 1 1 20 20 GLU CB C 13 30.326 0.045 . 1 . . . A 18 GLU CB . 34082 1 210 . 1 1 20 20 GLU N N 15 122.705 0.024 . 1 . . . A 18 GLU N . 34082 1 211 . 1 1 21 21 SER H H 1 8.382 0.005 . 1 . . . A 19 SER H . 34082 1 212 . 1 1 21 21 SER HA H 1 4.436 0.013 . 1 . . . A 19 SER HA . 34082 1 213 . 1 1 21 21 SER HB2 H 1 3.909 0.003 . 2 . . . A 19 SER HB2 . 34082 1 214 . 1 1 21 21 SER HB3 H 1 3.823 0.005 . 2 . . . A 19 SER HB3 . 34082 1 215 . 1 1 21 21 SER C C 13 174.869 0.000 . 1 . . . A 19 SER C . 34082 1 216 . 1 1 21 21 SER CA C 13 58.999 0.071 . 1 . . . A 19 SER CA . 34082 1 217 . 1 1 21 21 SER CB C 13 63.993 0.060 . 1 . . . A 19 SER CB . 34082 1 218 . 1 1 21 21 SER N N 15 117.149 0.028 . 1 . . . A 19 SER N . 34082 1 219 . 1 1 22 22 SER H H 1 8.319 0.002 . 1 . . . A 20 SER H . 34082 1 220 . 1 1 22 22 SER HA H 1 4.483 0.003 . 1 . . . A 20 SER HA . 34082 1 221 . 1 1 22 22 SER HB2 H 1 3.945 0.001 . 2 . . . A 20 SER HB2 . 34082 1 222 . 1 1 22 22 SER HB3 H 1 3.890 0.002 . 2 . . . A 20 SER HB3 . 34082 1 223 . 1 1 22 22 SER C C 13 174.636 0.000 . 1 . . . A 20 SER C . 34082 1 224 . 1 1 22 22 SER CA C 13 58.910 0.064 . 1 . . . A 20 SER CA . 34082 1 225 . 1 1 22 22 SER CB C 13 63.958 0.054 . 1 . . . A 20 SER CB . 34082 1 226 . 1 1 22 22 SER N N 15 117.908 0.015 . 1 . . . A 20 SER N . 34082 1 227 . 1 1 23 23 MET H H 1 8.223 0.004 . 1 . . . A 21 MET H . 34082 1 228 . 1 1 23 23 MET HA H 1 4.542 0.005 . 1 . . . A 21 MET HA . 34082 1 229 . 1 1 23 23 MET HB2 H 1 2.118 0.006 . 2 . . . A 21 MET HB2 . 34082 1 230 . 1 1 23 23 MET HB3 H 1 2.019 0.002 . 2 . . . A 21 MET HB3 . 34082 1 231 . 1 1 23 23 MET HG2 H 1 2.586 0.003 . 2 . . . A 21 MET HG2 . 34082 1 232 . 1 1 23 23 MET HG3 H 1 2.512 0.003 . 2 . . . A 21 MET HG3 . 34082 1 233 . 1 1 23 23 MET C C 13 175.982 0.000 . 1 . . . A 21 MET C . 34082 1 234 . 1 1 23 23 MET CA C 13 55.831 0.010 . 1 . . . A 21 MET CA . 34082 1 235 . 1 1 23 23 MET CB C 13 33.026 0.041 . 1 . . . A 21 MET CB . 34082 1 236 . 1 1 23 23 MET CG C 13 32.205 0.004 . 1 . . . A 21 MET CG . 34082 1 237 . 1 1 23 23 MET N N 15 121.913 0.038 . 1 . . . A 21 MET N . 34082 1 238 . 1 1 24 24 VAL H H 1 7.966 0.009 . 1 . . . A 22 VAL H . 34082 1 239 . 1 1 24 24 VAL HA H 1 4.211 0.006 . 1 . . . A 22 VAL HA . 34082 1 240 . 1 1 24 24 VAL HB H 1 2.085 0.007 . 1 . . . A 22 VAL HB . 34082 1 241 . 1 1 24 24 VAL HG11 H 1 0.910 0.003 . 2 . . . A 22 VAL HG11 . 34082 1 242 . 1 1 24 24 VAL HG12 H 1 0.910 0.003 . 2 . . . A 22 VAL HG12 . 34082 1 243 . 1 1 24 24 VAL HG13 H 1 0.910 0.003 . 2 . . . A 22 VAL HG13 . 34082 1 244 . 1 1 24 24 VAL HG21 H 1 0.909 0.003 . 2 . . . A 22 VAL HG21 . 34082 1 245 . 1 1 24 24 VAL HG22 H 1 0.909 0.003 . 2 . . . A 22 VAL HG22 . 34082 1 246 . 1 1 24 24 VAL HG23 H 1 0.909 0.003 . 2 . . . A 22 VAL HG23 . 34082 1 247 . 1 1 24 24 VAL C C 13 175.860 0.000 . 1 . . . A 22 VAL C . 34082 1 248 . 1 1 24 24 VAL CA C 13 62.333 0.070 . 1 . . . A 22 VAL CA . 34082 1 249 . 1 1 24 24 VAL CB C 13 33.026 0.067 . 1 . . . A 22 VAL CB . 34082 1 250 . 1 1 24 24 VAL CG1 C 13 20.754 0.000 . 2 . . . A 22 VAL CG1 . 34082 1 251 . 1 1 24 24 VAL CG2 C 13 21.401 0.000 . 2 . . . A 22 VAL CG2 . 34082 1 252 . 1 1 24 24 VAL N N 15 120.562 0.013 . 1 . . . A 22 VAL N . 34082 1 253 . 1 1 25 25 SER H H 1 8.366 0.004 . 1 . . . A 23 SER H . 34082 1 254 . 1 1 25 25 SER HA H 1 4.611 0.005 . 1 . . . A 23 SER HA . 34082 1 255 . 1 1 25 25 SER HB2 H 1 3.944 0.003 . 2 . . . A 23 SER HB2 . 34082 1 256 . 1 1 25 25 SER HB3 H 1 3.850 0.003 . 2 . . . A 23 SER HB3 . 34082 1 257 . 1 1 25 25 SER C C 13 175.152 0.000 . 1 . . . A 23 SER C . 34082 1 258 . 1 1 25 25 SER CA C 13 58.101 0.047 . 1 . . . A 23 SER CA . 34082 1 259 . 1 1 25 25 SER CB C 13 64.267 0.063 . 1 . . . A 23 SER CB . 34082 1 260 . 1 1 25 25 SER N N 15 119.605 0.013 . 1 . . . A 23 SER N . 34082 1 261 . 1 1 26 26 THR H H 1 8.331 0.006 . 1 . . . A 24 THR H . 34082 1 262 . 1 1 26 26 THR HA H 1 4.247 0.002 . 1 . . . A 24 THR HA . 34082 1 263 . 1 1 26 26 THR HB H 1 4.253 0.003 . 1 . . . A 24 THR HB . 34082 1 264 . 1 1 26 26 THR HG21 H 1 1.175 0.004 . 1 . . . A 24 THR HG21 . 34082 1 265 . 1 1 26 26 THR HG22 H 1 1.175 0.004 . 1 . . . A 24 THR HG22 . 34082 1 266 . 1 1 26 26 THR HG23 H 1 1.175 0.004 . 1 . . . A 24 THR HG23 . 34082 1 267 . 1 1 26 26 THR CA C 13 62.840 0.009 . 1 . . . A 24 THR CA . 34082 1 268 . 1 1 26 26 THR CB C 13 69.377 0.079 . 1 . . . A 24 THR CB . 34082 1 269 . 1 1 26 26 THR CG2 C 13 21.724 0.000 . 1 . . . A 24 THR CG2 . 34082 1 270 . 1 1 26 26 THR N N 15 116.320 0.024 . 1 . . . A 24 THR N . 34082 1 271 . 1 1 27 27 ASP H H 1 8.301 0.003 . 1 . . . A 25 ASP H . 34082 1 272 . 1 1 27 27 ASP HA H 1 4.572 0.034 . 1 . . . A 25 ASP HA . 34082 1 273 . 1 1 27 27 ASP HB2 H 1 2.717 0.020 . 2 . . . A 25 ASP HB2 . 34082 1 274 . 1 1 27 27 ASP C C 13 177.002 0.000 . 1 . . . A 25 ASP C . 34082 1 275 . 1 1 27 27 ASP CA C 13 54.739 0.103 . 1 . . . A 25 ASP CA . 34082 1 276 . 1 1 27 27 ASP CB C 13 41.170 0.009 . 1 . . . A 25 ASP CB . 34082 1 277 . 1 1 27 27 ASP N N 15 122.507 0.026 . 1 . . . A 25 ASP N . 34082 1 278 . 1 1 28 28 SER H H 1 8.141 0.005 . 1 . . . A 26 SER H . 34082 1 279 . 1 1 28 28 SER HA H 1 4.362 0.003 . 1 . . . A 26 SER HA . 34082 1 280 . 1 1 28 28 SER HB2 H 1 3.939 0.002 . 2 . . . A 26 SER HB2 . 34082 1 281 . 1 1 28 28 SER HB3 H 1 3.900 0.002 . 2 . . . A 26 SER HB3 . 34082 1 282 . 1 1 28 28 SER C C 13 175.059 0.000 . 1 . . . A 26 SER C . 34082 1 283 . 1 1 28 28 SER CA C 13 59.371 0.036 . 1 . . . A 26 SER CA . 34082 1 284 . 1 1 28 28 SER CB C 13 63.871 0.021 . 1 . . . A 26 SER CB . 34082 1 285 . 1 1 28 28 SER N N 15 116.260 0.013 . 1 . . . A 26 SER N . 34082 1 286 . 1 1 29 29 LEU H H 1 8.143 0.004 . 1 . . . A 27 LEU H . 34082 1 287 . 1 1 29 29 LEU HA H 1 4.265 0.004 . 1 . . . A 27 LEU HA . 34082 1 288 . 1 1 29 29 LEU HB2 H 1 1.678 0.010 . 2 . . . A 27 LEU HB2 . 34082 1 289 . 1 1 29 29 LEU HB3 H 1 1.507 0.004 . 2 . . . A 27 LEU HB3 . 34082 1 290 . 1 1 29 29 LEU HG H 1 1.605 0.007 . 1 . . . A 27 LEU HG . 34082 1 291 . 1 1 29 29 LEU HD11 H 1 0.881 0.004 . 2 . . . A 27 LEU HD11 . 34082 1 292 . 1 1 29 29 LEU HD12 H 1 0.881 0.004 . 2 . . . A 27 LEU HD12 . 34082 1 293 . 1 1 29 29 LEU HD13 H 1 0.881 0.004 . 2 . . . A 27 LEU HD13 . 34082 1 294 . 1 1 29 29 LEU HD21 H 1 0.825 0.003 . 2 . . . A 27 LEU HD21 . 34082 1 295 . 1 1 29 29 LEU HD22 H 1 0.825 0.003 . 2 . . . A 27 LEU HD22 . 34082 1 296 . 1 1 29 29 LEU HD23 H 1 0.825 0.003 . 2 . . . A 27 LEU HD23 . 34082 1 297 . 1 1 29 29 LEU C C 13 177.964 0.000 . 1 . . . A 27 LEU C . 34082 1 298 . 1 1 29 29 LEU CA C 13 55.885 0.063 . 1 . . . A 27 LEU CA . 34082 1 299 . 1 1 29 29 LEU CB C 13 42.055 0.045 . 1 . . . A 27 LEU CB . 34082 1 300 . 1 1 29 29 LEU CG C 13 27.201 0.000 . 1 . . . A 27 LEU CG . 34082 1 301 . 1 1 29 29 LEU CD1 C 13 25.251 0.000 . 2 . . . A 27 LEU CD1 . 34082 1 302 . 1 1 29 29 LEU CD2 C 13 25.312 0.000 . 2 . . . A 27 LEU CD2 . 34082 1 303 . 1 1 29 29 LEU N N 15 123.490 0.030 . 1 . . . A 27 LEU N . 34082 1 304 . 1 1 30 30 GLY H H 1 8.214 0.006 . 1 . . . A 28 GLY H . 34082 1 305 . 1 1 30 30 GLY HA2 H 1 3.914 0.005 . 2 . . . A 28 GLY HA2 . 34082 1 306 . 1 1 30 30 GLY HA3 H 1 3.823 0.004 . 2 . . . A 28 GLY HA3 . 34082 1 307 . 1 1 30 30 GLY C C 13 174.615 0.000 . 1 . . . A 28 GLY C . 34082 1 308 . 1 1 30 30 GLY CA C 13 45.842 0.046 . 1 . . . A 28 GLY CA . 34082 1 309 . 1 1 30 30 GLY N N 15 108.507 0.048 . 1 . . . A 28 GLY N . 34082 1 310 . 1 1 31 31 PHE H H 1 8.012 0.004 . 1 . . . A 29 PHE H . 34082 1 311 . 1 1 31 31 PHE HA H 1 4.541 0.009 . 1 . . . A 29 PHE HA . 34082 1 312 . 1 1 31 31 PHE HB2 H 1 3.114 0.005 . 2 . . . A 29 PHE HB2 . 34082 1 313 . 1 1 31 31 PHE HB3 H 1 3.038 0.003 . 2 . . . A 29 PHE HB3 . 34082 1 314 . 1 1 31 31 PHE HD1 H 1 7.185 0.014 . 3 . . . A 29 PHE HD1 . 34082 1 315 . 1 1 31 31 PHE HD2 H 1 7.185 0.014 . 3 . . . A 29 PHE HD2 . 34082 1 316 . 1 1 31 31 PHE HE1 H 1 7.270 0.002 . 3 . . . A 29 PHE HE1 . 34082 1 317 . 1 1 31 31 PHE HE2 H 1 7.270 0.002 . 3 . . . A 29 PHE HE2 . 34082 1 318 . 1 1 31 31 PHE C C 13 175.286 0.000 . 1 . . . A 29 PHE C . 34082 1 319 . 1 1 31 31 PHE CA C 13 58.204 0.029 . 1 . . . A 29 PHE CA . 34082 1 320 . 1 1 31 31 PHE CB C 13 39.341 0.018 . 1 . . . A 29 PHE CB . 34082 1 321 . 1 1 31 31 PHE N N 15 120.296 0.136 . 1 . . . A 29 PHE N . 34082 1 322 . 1 1 32 32 GLN H H 1 8.386 0.005 . 1 . . . A 30 GLN H . 34082 1 323 . 1 1 32 32 GLN HA H 1 4.407 0.001 . 1 . . . A 30 GLN HA . 34082 1 324 . 1 1 32 32 GLN HB2 H 1 2.090 0.002 . 2 . . . A 30 GLN HB2 . 34082 1 325 . 1 1 32 32 GLN HB3 H 1 1.945 0.010 . 2 . . . A 30 GLN HB3 . 34082 1 326 . 1 1 32 32 GLN HG2 H 1 2.277 0.004 . 2 . . . A 30 GLN HG2 . 34082 1 327 . 1 1 32 32 GLN HE21 H 1 7.473 0.004 . 1 . . . A 30 GLN HE21 . 34082 1 328 . 1 1 32 32 GLN HE22 H 1 6.857 0.001 . 1 . . . A 30 GLN HE22 . 34082 1 329 . 1 1 32 32 GLN C C 13 175.868 0.000 . 1 . . . A 30 GLN C . 34082 1 330 . 1 1 32 32 GLN CA C 13 56.886 0.057 . 1 . . . A 30 GLN CA . 34082 1 331 . 1 1 32 32 GLN CB C 13 29.336 0.015 . 1 . . . A 30 GLN CB . 34082 1 332 . 1 1 32 32 GLN CG C 13 36.429 0.000 . 1 . . . A 30 GLN CG . 34082 1 333 . 1 1 32 32 GLN N N 15 120.942 0.102 . 1 . . . A 30 GLN N . 34082 1 334 . 1 1 32 32 GLN NE2 N 15 112.736 0.014 . 1 . . . A 30 GLN NE2 . 34082 1 335 . 1 1 33 33 HIS H H 1 8.376 0.006 . 1 . . . A 31 HIS H . 34082 1 336 . 1 1 33 33 HIS HA H 1 4.464 0.005 . 1 . . . A 31 HIS HA . 34082 1 337 . 1 1 33 33 HIS HB2 H 1 3.108 0.006 . 2 . . . A 31 HIS HB2 . 34082 1 338 . 1 1 33 33 HIS HB3 H 1 2.961 0.009 . 2 . . . A 31 HIS HB3 . 34082 1 339 . 1 1 33 33 HIS C C 13 174.779 0.000 . 1 . . . A 31 HIS C . 34082 1 340 . 1 1 33 33 HIS CA C 13 55.775 0.051 . 1 . . . A 31 HIS CA . 34082 1 341 . 1 1 33 33 HIS CB C 13 29.446 0.026 . 1 . . . A 31 HIS CB . 34082 1 342 . 1 1 33 33 HIS N N 15 118.880 0.089 . 1 . . . A 31 HIS N . 34082 1 343 . 1 1 34 34 LEU H H 1 8.022 0.016 . 1 . . . A 32 LEU H . 34082 1 344 . 1 1 34 34 LEU HA H 1 4.506 0.006 . 1 . . . A 32 LEU HA . 34082 1 345 . 1 1 34 34 LEU HB2 H 1 1.657 0.011 . 2 . . . A 32 LEU HB2 . 34082 1 346 . 1 1 34 34 LEU HB3 H 1 1.579 0.005 . 2 . . . A 32 LEU HB3 . 34082 1 347 . 1 1 34 34 LEU HG H 1 1.576 0.004 . 1 . . . A 32 LEU HG . 34082 1 348 . 1 1 34 34 LEU HD11 H 1 0.846 0.011 . 2 . . . A 32 LEU HD11 . 34082 1 349 . 1 1 34 34 LEU HD12 H 1 0.846 0.011 . 2 . . . A 32 LEU HD12 . 34082 1 350 . 1 1 34 34 LEU HD13 H 1 0.846 0.011 . 2 . . . A 32 LEU HD13 . 34082 1 351 . 1 1 34 34 LEU HD21 H 1 0.820 0.018 . 2 . . . A 32 LEU HD21 . 34082 1 352 . 1 1 34 34 LEU HD22 H 1 0.820 0.018 . 2 . . . A 32 LEU HD22 . 34082 1 353 . 1 1 34 34 LEU HD23 H 1 0.820 0.018 . 2 . . . A 32 LEU HD23 . 34082 1 354 . 1 1 34 34 LEU C C 13 177.842 0.000 . 1 . . . A 32 LEU C . 34082 1 355 . 1 1 34 34 LEU CA C 13 55.349 0.129 . 1 . . . A 32 LEU CA . 34082 1 356 . 1 1 34 34 LEU CB C 13 42.887 0.030 . 1 . . . A 32 LEU CB . 34082 1 357 . 1 1 34 34 LEU CG C 13 27.180 0.000 . 1 . . . A 32 LEU CG . 34082 1 358 . 1 1 34 34 LEU CD1 C 13 25.717 0.000 . 2 . . . A 32 LEU CD1 . 34082 1 359 . 1 1 34 34 LEU CD2 C 13 25.029 0.000 . 2 . . . A 32 LEU CD2 . 34082 1 360 . 1 1 34 34 LEU N N 15 123.106 0.078 . 1 . . . A 32 LEU N . 34082 1 361 . 1 1 35 35 THR H H 1 8.475 0.004 . 1 . . . A 33 THR H . 34082 1 362 . 1 1 35 35 THR HA H 1 4.393 0.007 . 1 . . . A 33 THR HA . 34082 1 363 . 1 1 35 35 THR HB H 1 4.435 0.002 . 1 . . . A 33 THR HB . 34082 1 364 . 1 1 35 35 THR HG21 H 1 1.242 0.009 . 1 . . . A 33 THR HG21 . 34082 1 365 . 1 1 35 35 THR HG22 H 1 1.242 0.009 . 1 . . . A 33 THR HG22 . 34082 1 366 . 1 1 35 35 THR HG23 H 1 1.242 0.009 . 1 . . . A 33 THR HG23 . 34082 1 367 . 1 1 35 35 THR C C 13 174.894 0.000 . 1 . . . A 33 THR C . 34082 1 368 . 1 1 35 35 THR CA C 13 61.760 0.023 . 1 . . . A 33 THR CA . 34082 1 369 . 1 1 35 35 THR CB C 13 70.514 0.044 . 1 . . . A 33 THR CB . 34082 1 370 . 1 1 35 35 THR CG2 C 13 21.796 0.000 . 1 . . . A 33 THR CG2 . 34082 1 371 . 1 1 35 35 THR N N 15 114.484 0.052 . 1 . . . A 33 THR N . 34082 1 372 . 1 1 36 36 ASN H H 1 8.685 0.004 . 1 . . . A 34 ASN H . 34082 1 373 . 1 1 36 36 ASN HA H 1 4.547 0.004 . 1 . . . A 34 ASN HA . 34082 1 374 . 1 1 36 36 ASN HB2 H 1 2.820 0.003 . 2 . . . A 34 ASN HB2 . 34082 1 375 . 1 1 36 36 ASN HD21 H 1 7.672 0.002 . 1 . . . A 34 ASN HD21 . 34082 1 376 . 1 1 36 36 ASN HD22 H 1 6.980 0.022 . 1 . . . A 34 ASN HD22 . 34082 1 377 . 1 1 36 36 ASN C C 13 176.157 0.000 . 1 . . . A 34 ASN C . 34082 1 378 . 1 1 36 36 ASN CA C 13 54.746 0.057 . 1 . . . A 34 ASN CA . 34082 1 379 . 1 1 36 36 ASN CB C 13 38.536 0.055 . 1 . . . A 34 ASN CB . 34082 1 380 . 1 1 36 36 ASN N N 15 120.567 0.014 . 1 . . . A 34 ASN N . 34082 1 381 . 1 1 36 36 ASN ND2 N 15 113.765 0.008 . 1 . . . A 34 ASN ND2 . 34082 1 382 . 1 1 37 37 GLU H H 1 8.476 0.006 . 1 . . . A 35 GLU H . 34082 1 383 . 1 1 37 37 GLU HA H 1 4.190 0.002 . 1 . . . A 35 GLU HA . 34082 1 384 . 1 1 37 37 GLU HB2 H 1 1.968 0.005 . 2 . . . A 35 GLU HB2 . 34082 1 385 . 1 1 37 37 GLU HG2 H 1 2.284 0.002 . 2 . . . A 35 GLU HG2 . 34082 1 386 . 1 1 37 37 GLU C C 13 177.453 0.000 . 1 . . . A 35 GLU C . 34082 1 387 . 1 1 37 37 GLU CA C 13 58.201 0.024 . 1 . . . A 35 GLU CA . 34082 1 388 . 1 1 37 37 GLU CB C 13 29.914 0.051 . 1 . . . A 35 GLU CB . 34082 1 389 . 1 1 37 37 GLU N N 15 120.645 0.131 . 1 . . . A 35 GLU N . 34082 1 390 . 1 1 38 38 GLU H H 1 8.113 0.007 . 1 . . . A 36 GLU H . 34082 1 391 . 1 1 38 38 GLU HA H 1 4.189 0.007 . 1 . . . A 36 GLU HA . 34082 1 392 . 1 1 38 38 GLU HB2 H 1 2.072 0.023 . 2 . . . A 36 GLU HB2 . 34082 1 393 . 1 1 38 38 GLU HB3 H 1 2.040 0.010 . 2 . . . A 36 GLU HB3 . 34082 1 394 . 1 1 38 38 GLU HG2 H 1 2.299 0.009 . 2 . . . A 36 GLU HG2 . 34082 1 395 . 1 1 38 38 GLU C C 13 177.645 0.000 . 1 . . . A 36 GLU C . 34082 1 396 . 1 1 38 38 GLU CA C 13 57.609 0.032 . 1 . . . A 36 GLU CA . 34082 1 397 . 1 1 38 38 GLU CB C 13 30.281 0.074 . 1 . . . A 36 GLU CB . 34082 1 398 . 1 1 38 38 GLU CG C 13 33.938 0.000 . 1 . . . A 36 GLU CG . 34082 1 399 . 1 1 38 38 GLU N N 15 121.294 0.053 . 1 . . . A 36 GLU N . 34082 1 400 . 1 1 39 39 ARG H H 1 8.285 0.003 . 1 . . . A 37 ARG H . 34082 1 401 . 1 1 39 39 ARG HA H 1 4.178 0.005 . 1 . . . A 37 ARG HA . 34082 1 402 . 1 1 39 39 ARG HB2 H 1 1.885 0.002 . 2 . . . A 37 ARG HB2 . 34082 1 403 . 1 1 39 39 ARG HB3 H 1 1.806 0.005 . 2 . . . A 37 ARG HB3 . 34082 1 404 . 1 1 39 39 ARG HG2 H 1 1.643 0.008 . 2 . . . A 37 ARG HG2 . 34082 1 405 . 1 1 39 39 ARG HG3 H 1 1.526 0.007 . 2 . . . A 37 ARG HG3 . 34082 1 406 . 1 1 39 39 ARG HD2 H 1 3.172 0.004 . 2 . . . A 37 ARG HD2 . 34082 1 407 . 1 1 39 39 ARG HE H 1 7.314 0.005 . 1 . . . A 37 ARG HE . 34082 1 408 . 1 1 39 39 ARG C C 13 176.890 0.000 . 1 . . . A 37 ARG C . 34082 1 409 . 1 1 39 39 ARG CA C 13 57.516 0.050 . 1 . . . A 37 ARG CA . 34082 1 410 . 1 1 39 39 ARG CB C 13 30.605 0.019 . 1 . . . A 37 ARG CB . 34082 1 411 . 1 1 39 39 ARG CG C 13 27.533 0.002 . 1 . . . A 37 ARG CG . 34082 1 412 . 1 1 39 39 ARG CD C 13 43.517 0.000 . 1 . . . A 37 ARG CD . 34082 1 413 . 1 1 39 39 ARG N N 15 120.902 0.014 . 1 . . . A 37 ARG N . 34082 1 414 . 1 1 39 39 ARG NE N 15 85.320 0.000 . 1 . . . A 37 ARG NE . 34082 1 415 . 1 1 40 40 ASN H H 1 8.286 0.006 . 1 . . . A 38 ASN H . 34082 1 416 . 1 1 40 40 ASN HA H 1 4.185 0.003 . 1 . . . A 38 ASN HA . 34082 1 417 . 1 1 40 40 ASN HB2 H 1 2.817 0.013 . 2 . . . A 38 ASN HB2 . 34082 1 418 . 1 1 40 40 ASN HD21 H 1 7.643 0.002 . 1 . . . A 38 ASN HD21 . 34082 1 419 . 1 1 40 40 ASN HD22 H 1 6.887 0.001 . 1 . . . A 38 ASN HD22 . 34082 1 420 . 1 1 40 40 ASN C C 13 175.684 0.000 . 1 . . . A 38 ASN C . 34082 1 421 . 1 1 40 40 ASN CA C 13 54.141 0.031 . 1 . . . A 38 ASN CA . 34082 1 422 . 1 1 40 40 ASN CB C 13 38.840 0.014 . 1 . . . A 38 ASN CB . 34082 1 423 . 1 1 40 40 ASN N N 15 119.205 0.028 . 1 . . . A 38 ASN N . 34082 1 424 . 1 1 40 40 ASN ND2 N 15 113.449 0.002 . 1 . . . A 38 ASN ND2 . 34082 1 425 . 1 1 41 41 ASP H H 1 8.175 0.010 . 1 . . . A 39 ASP H . 34082 1 426 . 1 1 41 41 ASP HA H 1 4.647 0.006 . 1 . . . A 39 ASP HA . 34082 1 427 . 1 1 41 41 ASP HB2 H 1 2.714 0.007 . 2 . . . A 39 ASP HB2 . 34082 1 428 . 1 1 41 41 ASP C C 13 176.510 0.000 . 1 . . . A 39 ASP C . 34082 1 429 . 1 1 41 41 ASP CA C 13 55.128 0.054 . 1 . . . A 39 ASP CA . 34082 1 430 . 1 1 41 41 ASP CB C 13 41.142 0.021 . 1 . . . A 39 ASP CB . 34082 1 431 . 1 1 41 41 ASP N N 15 120.234 0.043 . 1 . . . A 39 ASP N . 34082 1 432 . 1 1 42 42 MET H H 1 8.096 0.010 . 1 . . . A 40 MET H . 34082 1 433 . 1 1 42 42 MET HA H 1 4.502 0.005 . 1 . . . A 40 MET HA . 34082 1 434 . 1 1 42 42 MET HB2 H 1 2.055 0.024 . 2 . . . A 40 MET HB2 . 34082 1 435 . 1 1 42 42 MET HG2 H 1 2.593 0.022 . 2 . . . A 40 MET HG2 . 34082 1 436 . 1 1 42 42 MET HG3 H 1 2.525 0.013 . 2 . . . A 40 MET HG3 . 34082 1 437 . 1 1 42 42 MET CA C 13 56.458 0.028 . 1 . . . A 40 MET CA . 34082 1 438 . 1 1 42 42 MET CB C 13 33.518 0.017 . 1 . . . A 40 MET CB . 34082 1 439 . 1 1 42 42 MET CG C 13 32.090 0.013 . 1 . . . A 40 MET CG . 34082 1 440 . 1 1 42 42 MET N N 15 119.256 0.049 . 1 . . . A 40 MET N . 34082 1 441 . 1 1 43 43 ILE H H 1 7.985 0.005 . 1 . . . A 41 ILE H . 34082 1 442 . 1 1 43 43 ILE HA H 1 4.402 0.004 . 1 . . . A 41 ILE HA . 34082 1 443 . 1 1 43 43 ILE HB H 1 1.805 0.004 . 1 . . . A 41 ILE HB . 34082 1 444 . 1 1 43 43 ILE HG12 H 1 1.442 0.004 . 2 . . . A 41 ILE HG12 . 34082 1 445 . 1 1 43 43 ILE HG13 H 1 1.088 0.006 . 2 . . . A 41 ILE HG13 . 34082 1 446 . 1 1 43 43 ILE HG21 H 1 0.697 0.010 . 1 . . . A 41 ILE HG21 . 34082 1 447 . 1 1 43 43 ILE HG22 H 1 0.697 0.010 . 1 . . . A 41 ILE HG22 . 34082 1 448 . 1 1 43 43 ILE HG23 H 1 0.697 0.010 . 1 . . . A 41 ILE HG23 . 34082 1 449 . 1 1 43 43 ILE HD11 H 1 0.781 0.005 . 1 . . . A 41 ILE HD11 . 34082 1 450 . 1 1 43 43 ILE HD12 H 1 0.781 0.005 . 1 . . . A 41 ILE HD12 . 34082 1 451 . 1 1 43 43 ILE HD13 H 1 0.781 0.005 . 1 . . . A 41 ILE HD13 . 34082 1 452 . 1 1 43 43 ILE CA C 13 61.133 0.127 . 1 . . . A 41 ILE CA . 34082 1 453 . 1 1 43 43 ILE CB C 13 39.345 0.047 . 1 . . . A 41 ILE CB . 34082 1 454 . 1 1 43 43 ILE CG1 C 13 27.701 0.010 . 1 . . . A 41 ILE CG1 . 34082 1 455 . 1 1 43 43 ILE CG2 C 13 17.644 0.000 . 1 . . . A 41 ILE CG2 . 34082 1 456 . 1 1 43 43 ILE CD1 C 13 13.251 0.000 . 1 . . . A 41 ILE CD1 . 34082 1 457 . 1 1 43 43 ILE N N 15 120.829 0.016 . 1 . . . A 41 ILE N . 34082 1 458 . 1 1 44 44 SER H H 1 8.438 0.009 . 1 . . . A 42 SER H . 34082 1 459 . 1 1 44 44 SER HA H 1 4.661 0.003 . 1 . . . A 42 SER HA . 34082 1 460 . 1 1 44 44 SER HB2 H 1 3.727 0.003 . 2 . . . A 42 SER HB2 . 34082 1 461 . 1 1 44 44 SER CA C 13 57.693 0.081 . 1 . . . A 42 SER CA . 34082 1 462 . 1 1 44 44 SER CB C 13 64.705 0.092 . 1 . . . A 42 SER CB . 34082 1 463 . 1 1 44 44 SER N N 15 119.972 0.050 . 1 . . . A 42 SER N . 34082 1 464 . 1 1 45 45 TYR H H 1 8.430 0.008 . 1 . . . A 43 TYR H . 34082 1 465 . 1 1 45 45 TYR HA H 1 4.656 0.006 . 1 . . . A 43 TYR HA . 34082 1 466 . 1 1 45 45 TYR HB2 H 1 3.025 0.003 . 2 . . . A 43 TYR HB2 . 34082 1 467 . 1 1 45 45 TYR HB3 H 1 2.894 0.005 . 2 . . . A 43 TYR HB3 . 34082 1 468 . 1 1 45 45 TYR HD1 H 1 7.058 0.005 . 3 . . . A 43 TYR HD1 . 34082 1 469 . 1 1 45 45 TYR HD2 H 1 7.058 0.005 . 3 . . . A 43 TYR HD2 . 34082 1 470 . 1 1 45 45 TYR HE1 H 1 6.710 0.002 . 3 . . . A 43 TYR HE1 . 34082 1 471 . 1 1 45 45 TYR HE2 H 1 6.710 0.002 . 3 . . . A 43 TYR HE2 . 34082 1 472 . 1 1 45 45 TYR CA C 13 58.169 0.005 . 1 . . . A 43 TYR CA . 34082 1 473 . 1 1 45 45 TYR CB C 13 38.847 0.023 . 1 . . . A 43 TYR CB . 34082 1 474 . 1 1 45 45 TYR N N 15 123.599 0.079 . 1 . . . A 43 TYR N . 34082 1 475 . 1 1 46 46 LYS H H 1 8.355 0.010 . 1 . . . A 44 LYS H . 34082 1 476 . 1 1 46 46 LYS HA H 1 4.424 0.008 . 1 . . . A 44 LYS HA . 34082 1 477 . 1 1 46 46 LYS HB2 H 1 1.817 0.007 . 2 . . . A 44 LYS HB2 . 34082 1 478 . 1 1 46 46 LYS HB3 H 1 1.774 0.007 . 2 . . . A 44 LYS HB3 . 34082 1 479 . 1 1 46 46 LYS HG2 H 1 1.171 0.008 . 2 . . . A 44 LYS HG2 . 34082 1 480 . 1 1 46 46 LYS HD2 H 1 1.476 0.005 . 2 . . . A 44 LYS HD2 . 34082 1 481 . 1 1 46 46 LYS HE2 H 1 2.751 0.001 . 2 . . . A 44 LYS HE2 . 34082 1 482 . 1 1 46 46 LYS CA C 13 55.283 0.165 . 1 . . . A 44 LYS CA . 34082 1 483 . 1 1 46 46 LYS CB C 13 33.017 0.075 . 1 . . . A 44 LYS CB . 34082 1 484 . 1 1 46 46 LYS CG C 13 24.223 0.000 . 1 . . . A 44 LYS CG . 34082 1 485 . 1 1 46 46 LYS CD C 13 28.368 0.000 . 1 . . . A 44 LYS CD . 34082 1 486 . 1 1 46 46 LYS CE C 13 41.955 0.000 . 1 . . . A 44 LYS CE . 34082 1 487 . 1 1 46 46 LYS N N 15 123.106 0.046 . 1 . . . A 44 LYS N . 34082 1 488 . 1 1 47 47 GLU H H 1 8.683 0.011 . 1 . . . A 45 GLU H . 34082 1 489 . 1 1 47 47 GLU HA H 1 4.178 0.008 . 1 . . . A 45 GLU HA . 34082 1 490 . 1 1 47 47 GLU HB2 H 1 1.988 0.005 . 2 . . . A 45 GLU HB2 . 34082 1 491 . 1 1 47 47 GLU HG2 H 1 2.289 0.004 . 2 . . . A 45 GLU HG2 . 34082 1 492 . 1 1 47 47 GLU CA C 13 57.980 0.009 . 1 . . . A 45 GLU CA . 34082 1 493 . 1 1 47 47 GLU CB C 13 30.019 0.005 . 1 . . . A 45 GLU CB . 34082 1 494 . 1 1 47 47 GLU CG C 13 33.967 0.000 . 1 . . . A 45 GLU CG . 34082 1 495 . 1 1 47 47 GLU N N 15 122.633 0.019 . 1 . . . A 45 GLU N . 34082 1 496 . 1 1 48 48 ASN H H 1 8.299 0.004 . 1 . . . A 46 ASN H . 34082 1 497 . 1 1 48 48 ASN HA H 1 4.638 0.007 . 1 . . . A 46 ASN HA . 34082 1 498 . 1 1 48 48 ASN HB2 H 1 2.976 0.009 . 2 . . . A 46 ASN HB2 . 34082 1 499 . 1 1 48 48 ASN HB3 H 1 2.874 0.005 . 2 . . . A 46 ASN HB3 . 34082 1 500 . 1 1 48 48 ASN HD21 H 1 7.543 0.005 . 1 . . . A 46 ASN HD21 . 34082 1 501 . 1 1 48 48 ASN HD22 H 1 6.815 0.011 . 1 . . . A 46 ASN HD22 . 34082 1 502 . 1 1 48 48 ASN C C 13 178.057 0.000 . 1 . . . A 46 ASN C . 34082 1 503 . 1 1 48 48 ASN CA C 13 53.471 0.017 . 1 . . . A 46 ASN CA . 34082 1 504 . 1 1 48 48 ASN CB C 13 38.432 0.126 . 1 . . . A 46 ASN CB . 34082 1 505 . 1 1 48 48 ASN ND2 N 15 112.333 0.008 . 1 . . . A 46 ASN ND2 . 34082 1 506 . 1 1 49 49 GLY H H 1 8.257 0.006 . 1 . . . A 47 GLY H . 34082 1 507 . 1 1 49 49 GLY HA2 H 1 4.177 0.007 . 2 . . . A 47 GLY HA2 . 34082 1 508 . 1 1 49 49 GLY HA3 H 1 3.830 0.007 . 2 . . . A 47 GLY HA3 . 34082 1 509 . 1 1 49 49 GLY CA C 13 45.397 0.082 . 1 . . . A 47 GLY CA . 34082 1 510 . 1 1 49 49 GLY N N 15 109.135 0.019 . 1 . . . A 47 GLY N . 34082 1 511 . 1 1 50 50 ASP H H 1 7.988 0.004 . 1 . . . A 48 ASP H . 34082 1 512 . 1 1 50 50 ASP HA H 1 4.915 0.005 . 1 . . . A 48 ASP HA . 34082 1 513 . 1 1 50 50 ASP HB2 H 1 2.692 0.002 . 2 . . . A 48 ASP HB2 . 34082 1 514 . 1 1 50 50 ASP HB3 H 1 2.634 0.005 . 2 . . . A 48 ASP HB3 . 34082 1 515 . 1 1 50 50 ASP CA C 13 54.298 0.075 . 1 . . . A 48 ASP CA . 34082 1 516 . 1 1 50 50 ASP CB C 13 41.920 0.051 . 1 . . . A 48 ASP CB . 34082 1 517 . 1 1 50 50 ASP N N 15 121.128 0.016 . 1 . . . A 48 ASP N . 34082 1 518 . 1 1 51 51 VAL H H 1 8.492 0.008 . 1 . . . A 49 VAL H . 34082 1 519 . 1 1 51 51 VAL HA H 1 4.319 0.010 . 1 . . . A 49 VAL HA . 34082 1 520 . 1 1 51 51 VAL HB H 1 1.974 0.006 . 1 . . . A 49 VAL HB . 34082 1 521 . 1 1 51 51 VAL HG11 H 1 0.867 0.001 . 2 . . . A 49 VAL HG11 . 34082 1 522 . 1 1 51 51 VAL HG12 H 1 0.867 0.001 . 2 . . . A 49 VAL HG12 . 34082 1 523 . 1 1 51 51 VAL HG13 H 1 0.867 0.001 . 2 . . . A 49 VAL HG13 . 34082 1 524 . 1 1 51 51 VAL HG21 H 1 0.720 0.004 . 2 . . . A 49 VAL HG21 . 34082 1 525 . 1 1 51 51 VAL HG22 H 1 0.720 0.004 . 2 . . . A 49 VAL HG22 . 34082 1 526 . 1 1 51 51 VAL HG23 H 1 0.720 0.004 . 2 . . . A 49 VAL HG23 . 34082 1 527 . 1 1 51 51 VAL C C 13 175.200 0.000 . 1 . . . A 49 VAL C . 34082 1 528 . 1 1 51 51 VAL CA C 13 62.268 0.032 . 1 . . . A 49 VAL CA . 34082 1 529 . 1 1 51 51 VAL CB C 13 33.580 0.082 . 1 . . . A 49 VAL CB . 34082 1 530 . 1 1 51 51 VAL CG1 C 13 21.506 0.000 . 2 . . . A 49 VAL CG1 . 34082 1 531 . 1 1 51 51 VAL CG2 C 13 21.673 0.000 . 2 . . . A 49 VAL CG2 . 34082 1 532 . 1 1 51 51 VAL N N 15 121.648 0.101 . 1 . . . A 49 VAL N . 34082 1 533 . 1 1 52 52 HIS H H 1 8.930 0.005 . 1 . . . A 50 HIS H . 34082 1 534 . 1 1 52 52 HIS HA H 1 5.394 0.015 . 1 . . . A 50 HIS HA . 34082 1 535 . 1 1 52 52 HIS HB2 H 1 3.009 0.012 . 2 . . . A 50 HIS HB2 . 34082 1 536 . 1 1 52 52 HIS HB3 H 1 2.870 0.006 . 2 . . . A 50 HIS HB3 . 34082 1 537 . 1 1 52 52 HIS HD2 H 1 6.851 0.001 . 1 . . . A 50 HIS HD2 . 34082 1 538 . 1 1 52 52 HIS CA C 13 54.119 0.064 . 1 . . . A 50 HIS CA . 34082 1 539 . 1 1 52 52 HIS CB C 13 31.105 0.039 . 1 . . . A 50 HIS CB . 34082 1 540 . 1 1 52 52 HIS CD2 C 13 118.175 0.000 . 1 . . . A 50 HIS CD2 . 34082 1 541 . 1 1 52 52 HIS N N 15 126.270 0.084 . 1 . . . A 50 HIS N . 34082 1 542 . 1 1 53 53 VAL H H 1 8.930 0.009 . 1 . . . A 51 VAL H . 34082 1 543 . 1 1 53 53 VAL HA H 1 4.405 0.008 . 1 . . . A 51 VAL HA . 34082 1 544 . 1 1 53 53 VAL HB H 1 1.548 0.004 . 1 . . . A 51 VAL HB . 34082 1 545 . 1 1 53 53 VAL HG11 H 1 0.863 0.004 . 2 . . . A 51 VAL HG11 . 34082 1 546 . 1 1 53 53 VAL HG12 H 1 0.863 0.004 . 2 . . . A 51 VAL HG12 . 34082 1 547 . 1 1 53 53 VAL HG13 H 1 0.863 0.004 . 2 . . . A 51 VAL HG13 . 34082 1 548 . 1 1 53 53 VAL HG21 H 1 0.632 0.031 . 2 . . . A 51 VAL HG21 . 34082 1 549 . 1 1 53 53 VAL HG22 H 1 0.632 0.031 . 2 . . . A 51 VAL HG22 . 34082 1 550 . 1 1 53 53 VAL HG23 H 1 0.632 0.031 . 2 . . . A 51 VAL HG23 . 34082 1 551 . 1 1 53 53 VAL C C 13 175.226 0.000 . 1 . . . A 51 VAL C . 34082 1 552 . 1 1 53 53 VAL CA C 13 61.766 0.074 . 1 . . . A 51 VAL CA . 34082 1 553 . 1 1 53 53 VAL CB C 13 33.343 0.080 . 1 . . . A 51 VAL CB . 34082 1 554 . 1 1 53 53 VAL CG1 C 13 21.914 0.000 . 2 . . . A 51 VAL CG1 . 34082 1 555 . 1 1 53 53 VAL CG2 C 13 21.407 0.000 . 2 . . . A 51 VAL CG2 . 34082 1 556 . 1 1 53 53 VAL N N 15 125.073 0.072 . 1 . . . A 51 VAL N . 34082 1 557 . 1 1 54 54 LEU H H 1 8.636 0.008 . 1 . . . A 52 LEU H . 34082 1 558 . 1 1 54 54 LEU HA H 1 5.183 0.005 . 1 . . . A 52 LEU HA . 34082 1 559 . 1 1 54 54 LEU HB2 H 1 1.944 0.004 . 2 . . . A 52 LEU HB2 . 34082 1 560 . 1 1 54 54 LEU HB3 H 1 1.357 0.005 . 2 . . . A 52 LEU HB3 . 34082 1 561 . 1 1 54 54 LEU HG H 1 1.734 0.006 . 1 . . . A 52 LEU HG . 34082 1 562 . 1 1 54 54 LEU HD11 H 1 0.911 0.027 . 2 . . . A 52 LEU HD11 . 34082 1 563 . 1 1 54 54 LEU HD12 H 1 0.911 0.027 . 2 . . . A 52 LEU HD12 . 34082 1 564 . 1 1 54 54 LEU HD13 H 1 0.911 0.027 . 2 . . . A 52 LEU HD13 . 34082 1 565 . 1 1 54 54 LEU HD21 H 1 0.825 0.016 . 2 . . . A 52 LEU HD21 . 34082 1 566 . 1 1 54 54 LEU HD22 H 1 0.825 0.016 . 2 . . . A 52 LEU HD22 . 34082 1 567 . 1 1 54 54 LEU HD23 H 1 0.825 0.016 . 2 . . . A 52 LEU HD23 . 34082 1 568 . 1 1 54 54 LEU C C 13 176.660 0.000 . 1 . . . A 52 LEU C . 34082 1 569 . 1 1 54 54 LEU CA C 13 54.390 0.098 . 1 . . . A 52 LEU CA . 34082 1 570 . 1 1 54 54 LEU CB C 13 43.055 0.063 . 1 . . . A 52 LEU CB . 34082 1 571 . 1 1 54 54 LEU CG C 13 27.477 0.000 . 1 . . . A 52 LEU CG . 34082 1 572 . 1 1 54 54 LEU CD1 C 13 25.559 0.000 . 2 . . . A 52 LEU CD1 . 34082 1 573 . 1 1 54 54 LEU CD2 C 13 23.352 0.000 . 2 . . . A 52 LEU CD2 . 34082 1 574 . 1 1 54 54 LEU N N 15 126.850 0.051 . 1 . . . A 52 LEU N . 34082 1 575 . 1 1 55 55 THR H H 1 8.775 0.005 . 1 . . . A 53 THR H . 34082 1 576 . 1 1 55 55 THR HA H 1 4.307 0.005 . 1 . . . A 53 THR HA . 34082 1 577 . 1 1 55 55 THR HB H 1 4.153 0.008 . 1 . . . A 53 THR HB . 34082 1 578 . 1 1 55 55 THR HG21 H 1 1.040 0.011 . 1 . . . A 53 THR HG21 . 34082 1 579 . 1 1 55 55 THR HG22 H 1 1.040 0.011 . 1 . . . A 53 THR HG22 . 34082 1 580 . 1 1 55 55 THR HG23 H 1 1.040 0.011 . 1 . . . A 53 THR HG23 . 34082 1 581 . 1 1 55 55 THR C C 13 176.021 0.000 . 1 . . . A 53 THR C . 34082 1 582 . 1 1 55 55 THR CA C 13 58.635 0.067 . 1 . . . A 53 THR CA . 34082 1 583 . 1 1 55 55 THR CB C 13 69.525 0.124 . 1 . . . A 53 THR CB . 34082 1 584 . 1 1 55 55 THR CG2 C 13 19.547 0.000 . 1 . . . A 53 THR CG2 . 34082 1 585 . 1 1 55 55 THR N N 15 119.732 0.074 . 1 . . . A 53 THR N . 34082 1 586 . 1 1 56 56 ILE H H 1 8.593 0.005 . 1 . . . A 54 ILE H . 34082 1 587 . 1 1 56 56 ILE HA H 1 5.563 0.005 . 1 . . . A 54 ILE HA . 34082 1 588 . 1 1 56 56 ILE HB H 1 1.807 0.018 . 1 . . . A 54 ILE HB . 34082 1 589 . 1 1 56 56 ILE HG12 H 1 1.744 0.019 . 2 . . . A 54 ILE HG12 . 34082 1 590 . 1 1 56 56 ILE HG13 H 1 1.376 0.008 . 2 . . . A 54 ILE HG13 . 34082 1 591 . 1 1 56 56 ILE HG21 H 1 1.007 0.006 . 1 . . . A 54 ILE HG21 . 34082 1 592 . 1 1 56 56 ILE HG22 H 1 1.007 0.006 . 1 . . . A 54 ILE HG22 . 34082 1 593 . 1 1 56 56 ILE HG23 H 1 1.007 0.006 . 1 . . . A 54 ILE HG23 . 34082 1 594 . 1 1 56 56 ILE HD11 H 1 0.872 0.014 . 1 . . . A 54 ILE HD11 . 34082 1 595 . 1 1 56 56 ILE HD12 H 1 0.872 0.014 . 1 . . . A 54 ILE HD12 . 34082 1 596 . 1 1 56 56 ILE HD13 H 1 0.872 0.014 . 1 . . . A 54 ILE HD13 . 34082 1 597 . 1 1 56 56 ILE C C 13 175.046 0.000 . 1 . . . A 54 ILE C . 34082 1 598 . 1 1 56 56 ILE CA C 13 59.750 0.037 . 1 . . . A 54 ILE CA . 34082 1 599 . 1 1 56 56 ILE CB C 13 41.434 0.026 . 1 . . . A 54 ILE CB . 34082 1 600 . 1 1 56 56 ILE CG1 C 13 28.714 0.020 . 1 . . . A 54 ILE CG1 . 34082 1 601 . 1 1 56 56 ILE CG2 C 13 17.045 0.000 . 1 . . . A 54 ILE CG2 . 34082 1 602 . 1 1 56 56 ILE CD1 C 13 14.090 0.000 . 1 . . . A 54 ILE CD1 . 34082 1 603 . 1 1 56 56 ILE N N 15 124.186 0.066 . 1 . . . A 54 ILE N . 34082 1 604 . 1 1 57 57 CYS H H 1 9.696 0.006 . 1 . . . A 55 CYS H . 34082 1 605 . 1 1 57 57 CYS HA H 1 4.783 0.023 . 1 . . . A 55 CYS HA . 34082 1 606 . 1 1 57 57 CYS HB2 H 1 3.533 0.009 . 2 . . . A 55 CYS HB2 . 34082 1 607 . 1 1 57 57 CYS HB3 H 1 3.479 0.005 . 2 . . . A 55 CYS HB3 . 34082 1 608 . 1 1 57 57 CYS C C 13 175.156 0.000 . 1 . . . A 55 CYS C . 34082 1 609 . 1 1 57 57 CYS CA C 13 58.184 0.011 . 1 . . . A 55 CYS CA . 34082 1 610 . 1 1 57 57 CYS CB C 13 31.638 0.168 . 1 . . . A 55 CYS CB . 34082 1 611 . 1 1 57 57 CYS N N 15 129.612 0.092 . 1 . . . A 55 CYS N . 34082 1 612 . 1 1 58 58 GLU H H 1 8.940 0.006 . 1 . . . A 56 GLU H . 34082 1 613 . 1 1 58 58 GLU HA H 1 3.983 0.003 . 1 . . . A 56 GLU HA . 34082 1 614 . 1 1 58 58 GLU HB2 H 1 2.060 0.004 . 2 . . . A 56 GLU HB2 . 34082 1 615 . 1 1 58 58 GLU HG2 H 1 2.359 0.007 . 2 . . . A 56 GLU HG2 . 34082 1 616 . 1 1 58 58 GLU C C 13 176.320 0.000 . 1 . . . A 56 GLU C . 34082 1 617 . 1 1 58 58 GLU CA C 13 59.969 0.027 . 1 . . . A 56 GLU CA . 34082 1 618 . 1 1 58 58 GLU CB C 13 29.466 0.047 . 1 . . . A 56 GLU CB . 34082 1 619 . 1 1 58 58 GLU CG C 13 36.367 0.000 . 1 . . . A 56 GLU CG . 34082 1 620 . 1 1 58 58 GLU N N 15 119.723 0.062 . 1 . . . A 56 GLU N . 34082 1 621 . 1 1 59 59 ASP H H 1 8.044 0.004 . 1 . . . A 57 ASP H . 34082 1 622 . 1 1 59 59 ASP HA H 1 4.482 0.003 . 1 . . . A 57 ASP HA . 34082 1 623 . 1 1 59 59 ASP HB2 H 1 2.847 0.003 . 2 . . . A 57 ASP HB2 . 34082 1 624 . 1 1 59 59 ASP HB3 H 1 2.709 0.005 . 2 . . . A 57 ASP HB3 . 34082 1 625 . 1 1 59 59 ASP C C 13 179.432 0.000 . 1 . . . A 57 ASP C . 34082 1 626 . 1 1 59 59 ASP CA C 13 58.093 0.079 . 1 . . . A 57 ASP CA . 34082 1 627 . 1 1 59 59 ASP CB C 13 41.284 0.045 . 1 . . . A 57 ASP CB . 34082 1 628 . 1 1 59 59 ASP N N 15 121.062 0.121 . 1 . . . A 57 ASP N . 34082 1 629 . 1 1 60 60 CYS H H 1 9.100 0.006 . 1 . . . A 58 CYS H . 34082 1 630 . 1 1 60 60 CYS HA H 1 3.977 0.005 . 1 . . . A 58 CYS HA . 34082 1 631 . 1 1 60 60 CYS HB2 H 1 3.068 0.009 . 2 . . . A 58 CYS HB2 . 34082 1 632 . 1 1 60 60 CYS HB3 H 1 2.779 0.008 . 2 . . . A 58 CYS HB3 . 34082 1 633 . 1 1 60 60 CYS C C 13 176.264 0.000 . 1 . . . A 58 CYS C . 34082 1 634 . 1 1 60 60 CYS CA C 13 65.134 0.072 . 1 . . . A 58 CYS CA . 34082 1 635 . 1 1 60 60 CYS CB C 13 28.716 0.025 . 1 . . . A 58 CYS CB . 34082 1 636 . 1 1 60 60 CYS N N 15 125.853 0.057 . 1 . . . A 58 CYS N . 34082 1 637 . 1 1 61 61 GLN H H 1 8.461 0.008 . 1 . . . A 59 GLN H . 34082 1 638 . 1 1 61 61 GLN HA H 1 4.077 0.010 . 1 . . . A 59 GLN HA . 34082 1 639 . 1 1 61 61 GLN HB2 H 1 2.118 0.006 . 2 . . . A 59 GLN HB2 . 34082 1 640 . 1 1 61 61 GLN HG2 H 1 2.313 0.012 . 2 . . . A 59 GLN HG2 . 34082 1 641 . 1 1 61 61 GLN HE21 H 1 7.481 0.004 . 1 . . . A 59 GLN HE21 . 34082 1 642 . 1 1 61 61 GLN HE22 H 1 6.741 0.002 . 1 . . . A 59 GLN HE22 . 34082 1 643 . 1 1 61 61 GLN C C 13 177.828 0.000 . 1 . . . A 59 GLN C . 34082 1 644 . 1 1 61 61 GLN CA C 13 58.875 0.090 . 1 . . . A 59 GLN CA . 34082 1 645 . 1 1 61 61 GLN CB C 13 29.036 0.198 . 1 . . . A 59 GLN CB . 34082 1 646 . 1 1 61 61 GLN CG C 13 36.209 0.000 . 1 . . . A 59 GLN CG . 34082 1 647 . 1 1 61 61 GLN N N 15 120.845 0.022 . 1 . . . A 59 GLN N . 34082 1 648 . 1 1 61 61 GLN NE2 N 15 114.366 0.008 . 1 . . . A 59 GLN NE2 . 34082 1 649 . 1 1 62 62 GLU H H 1 7.862 0.006 . 1 . . . A 60 GLU H . 34082 1 650 . 1 1 62 62 GLU HA H 1 3.873 0.004 . 1 . . . A 60 GLU HA . 34082 1 651 . 1 1 62 62 GLU HB2 H 1 2.119 0.007 . 2 . . . A 60 GLU HB2 . 34082 1 652 . 1 1 62 62 GLU HG2 H 1 2.450 0.004 . 2 . . . A 60 GLU HG2 . 34082 1 653 . 1 1 62 62 GLU HG3 H 1 2.301 0.012 . 2 . . . A 60 GLU HG3 . 34082 1 654 . 1 1 62 62 GLU C C 13 178.294 0.000 . 1 . . . A 60 GLU C . 34082 1 655 . 1 1 62 62 GLU CA C 13 58.886 0.091 . 1 . . . A 60 GLU CA . 34082 1 656 . 1 1 62 62 GLU CB C 13 29.206 0.106 . 1 . . . A 60 GLU CB . 34082 1 657 . 1 1 62 62 GLU CG C 13 36.018 0.014 . 1 . . . A 60 GLU CG . 34082 1 658 . 1 1 62 62 GLU N N 15 119.303 0.010 . 1 . . . A 60 GLU N . 34082 1 659 . 1 1 63 63 ALA H H 1 7.561 0.006 . 1 . . . A 61 ALA H . 34082 1 660 . 1 1 63 63 ALA HA H 1 4.052 0.006 . 1 . . . A 61 ALA HA . 34082 1 661 . 1 1 63 63 ALA HB1 H 1 1.317 0.008 . 1 . . . A 61 ALA HB1 . 34082 1 662 . 1 1 63 63 ALA HB2 H 1 1.317 0.008 . 1 . . . A 61 ALA HB2 . 34082 1 663 . 1 1 63 63 ALA HB3 H 1 1.317 0.008 . 1 . . . A 61 ALA HB3 . 34082 1 664 . 1 1 63 63 ALA C C 13 180.026 0.000 . 1 . . . A 61 ALA C . 34082 1 665 . 1 1 63 63 ALA CA C 13 54.550 0.018 . 1 . . . A 61 ALA CA . 34082 1 666 . 1 1 63 63 ALA CB C 13 18.264 0.022 . 1 . . . A 61 ALA CB . 34082 1 667 . 1 1 63 63 ALA N N 15 121.449 0.011 . 1 . . . A 61 ALA N . 34082 1 668 . 1 1 64 64 LEU H H 1 7.919 0.004 . 1 . . . A 62 LEU H . 34082 1 669 . 1 1 64 64 LEU HA H 1 4.060 0.002 . 1 . . . A 62 LEU HA . 34082 1 670 . 1 1 64 64 LEU HB2 H 1 1.705 0.007 . 2 . . . A 62 LEU HB2 . 34082 1 671 . 1 1 64 64 LEU HB3 H 1 1.386 0.007 . 2 . . . A 62 LEU HB3 . 34082 1 672 . 1 1 64 64 LEU HG H 1 1.600 0.005 . 1 . . . A 62 LEU HG . 34082 1 673 . 1 1 64 64 LEU HD11 H 1 0.689 0.003 . 2 . . . A 62 LEU HD11 . 34082 1 674 . 1 1 64 64 LEU HD12 H 1 0.689 0.003 . 2 . . . A 62 LEU HD12 . 34082 1 675 . 1 1 64 64 LEU HD13 H 1 0.689 0.003 . 2 . . . A 62 LEU HD13 . 34082 1 676 . 1 1 64 64 LEU HD21 H 1 0.664 0.005 . 2 . . . A 62 LEU HD21 . 34082 1 677 . 1 1 64 64 LEU HD22 H 1 0.664 0.005 . 2 . . . A 62 LEU HD22 . 34082 1 678 . 1 1 64 64 LEU HD23 H 1 0.664 0.005 . 2 . . . A 62 LEU HD23 . 34082 1 679 . 1 1 64 64 LEU CA C 13 56.989 0.029 . 1 . . . A 62 LEU CA . 34082 1 680 . 1 1 64 64 LEU CB C 13 41.896 0.104 . 1 . . . A 62 LEU CB . 34082 1 681 . 1 1 64 64 LEU CG C 13 26.939 0.000 . 1 . . . A 62 LEU CG . 34082 1 682 . 1 1 64 64 LEU CD1 C 13 23.312 0.000 . 2 . . . A 62 LEU CD1 . 34082 1 683 . 1 1 64 64 LEU CD2 C 13 25.078 0.000 . 2 . . . A 62 LEU CD2 . 34082 1 684 . 1 1 64 64 LEU N N 15 120.154 0.022 . 1 . . . A 62 LEU N . 34082 1 685 . 1 1 65 65 ASP H H 1 8.003 0.004 . 1 . . . A 63 ASP H . 34082 1 686 . 1 1 65 65 ASP HA H 1 4.467 0.006 . 1 . . . A 63 ASP HA . 34082 1 687 . 1 1 65 65 ASP HB2 H 1 2.714 0.005 . 2 . . . A 63 ASP HB2 . 34082 1 688 . 1 1 65 65 ASP C C 13 177.264 0.000 . 1 . . . A 63 ASP C . 34082 1 689 . 1 1 65 65 ASP CA C 13 56.963 0.023 . 1 . . . A 63 ASP CA . 34082 1 690 . 1 1 65 65 ASP CB C 13 40.774 0.025 . 1 . . . A 63 ASP CB . 34082 1 691 . 1 1 65 65 ASP N N 15 119.593 0.011 . 1 . . . A 63 ASP N . 34082 1 692 . 1 1 66 66 ARG H H 1 7.706 0.004 . 1 . . . A 64 ARG H . 34082 1 693 . 1 1 66 66 ARG HA H 1 4.253 0.002 . 1 . . . A 64 ARG HA . 34082 1 694 . 1 1 66 66 ARG HB2 H 1 1.885 0.005 . 2 . . . A 64 ARG HB2 . 34082 1 695 . 1 1 66 66 ARG HB3 H 1 1.811 0.004 . 2 . . . A 64 ARG HB3 . 34082 1 696 . 1 1 66 66 ARG HG2 H 1 1.721 0.005 . 2 . . . A 64 ARG HG2 . 34082 1 697 . 1 1 66 66 ARG HG3 H 1 1.635 0.006 . 2 . . . A 64 ARG HG3 . 34082 1 698 . 1 1 66 66 ARG HD2 H 1 3.168 0.006 . 2 . . . A 64 ARG HD2 . 34082 1 699 . 1 1 66 66 ARG HE H 1 7.314 0.012 . 1 . . . A 64 ARG HE . 34082 1 700 . 1 1 66 66 ARG CA C 13 56.146 0.446 . 1 . . . A 64 ARG CA . 34082 1 701 . 1 1 66 66 ARG CB C 13 30.717 0.063 . 1 . . . A 64 ARG CB . 34082 1 702 . 1 1 66 66 ARG CG C 13 27.400 0.011 . 1 . . . A 64 ARG CG . 34082 1 703 . 1 1 66 66 ARG CD C 13 43.530 0.000 . 1 . . . A 64 ARG CD . 34082 1 704 . 1 1 66 66 ARG N N 15 118.857 0.016 . 1 . . . A 64 ARG N . 34082 1 705 . 1 1 66 66 ARG NE N 15 85.403 0.000 . 1 . . . A 64 ARG NE . 34082 1 706 . 1 1 67 67 ASN H H 1 8.001 0.005 . 1 . . . A 65 ASN H . 34082 1 707 . 1 1 67 67 ASN HA H 1 4.976 0.005 . 1 . . . A 65 ASN HA . 34082 1 708 . 1 1 67 67 ASN HB2 H 1 2.910 0.003 . 2 . . . A 65 ASN HB2 . 34082 1 709 . 1 1 67 67 ASN HB3 H 1 2.766 0.009 . 2 . . . A 65 ASN HB3 . 34082 1 710 . 1 1 67 67 ASN HD21 H 1 7.757 0.002 . 1 . . . A 65 ASN HD21 . 34082 1 711 . 1 1 67 67 ASN HD22 H 1 7.048 0.006 . 1 . . . A 65 ASN HD22 . 34082 1 712 . 1 1 67 67 ASN CA C 13 51.225 0.061 . 1 . . . A 65 ASN CA . 34082 1 713 . 1 1 67 67 ASN CB C 13 39.258 0.058 . 1 . . . A 65 ASN CB . 34082 1 714 . 1 1 67 67 ASN N N 15 119.604 0.057 . 1 . . . A 65 ASN N . 34082 1 715 . 1 1 67 67 ASN ND2 N 15 113.697 0.008 . 1 . . . A 65 ASN ND2 . 34082 1 716 . 1 1 68 68 PRO HA H 1 4.401 0.004 . 1 . . . A 66 PRO HA . 34082 1 717 . 1 1 68 68 PRO HB2 H 1 2.234 0.004 . 2 . . . A 66 PRO HB2 . 34082 1 718 . 1 1 68 68 PRO HB3 H 1 1.662 0.010 . 2 . . . A 66 PRO HB3 . 34082 1 719 . 1 1 68 68 PRO HG2 H 1 1.993 0.005 . 2 . . . A 66 PRO HG2 . 34082 1 720 . 1 1 68 68 PRO HG3 H 1 1.780 0.009 . 2 . . . A 66 PRO HG3 . 34082 1 721 . 1 1 68 68 PRO HD2 H 1 3.754 0.004 . 2 . . . A 66 PRO HD2 . 34082 1 722 . 1 1 68 68 PRO HD3 H 1 3.729 0.006 . 2 . . . A 66 PRO HD3 . 34082 1 723 . 1 1 68 68 PRO C C 13 176.923 0.000 . 1 . . . A 66 PRO C . 34082 1 724 . 1 1 68 68 PRO CA C 13 63.978 0.002 . 1 . . . A 66 PRO CA . 34082 1 725 . 1 1 68 68 PRO CB C 13 32.103 0.122 . 1 . . . A 66 PRO CB . 34082 1 726 . 1 1 68 68 PRO CG C 13 27.178 0.005 . 1 . . . A 66 PRO CG . 34082 1 727 . 1 1 68 68 PRO CD C 13 50.792 0.005 . 1 . . . A 66 PRO CD . 34082 1 728 . 1 1 69 69 HIS H H 1 8.305 0.006 . 1 . . . A 67 HIS H . 34082 1 729 . 1 1 69 69 HIS HA H 1 4.657 0.004 . 1 . . . A 67 HIS HA . 34082 1 730 . 1 1 69 69 HIS HB2 H 1 3.235 0.004 . 2 . . . A 67 HIS HB2 . 34082 1 731 . 1 1 69 69 HIS HB3 H 1 3.090 0.006 . 2 . . . A 67 HIS HB3 . 34082 1 732 . 1 1 69 69 HIS HD2 H 1 7.224 0.001 . 1 . . . A 67 HIS HD2 . 34082 1 733 . 1 1 69 69 HIS C C 13 174.651 0.000 . 1 . . . A 67 HIS C . 34082 1 734 . 1 1 69 69 HIS CA C 13 55.320 0.039 . 1 . . . A 67 HIS CA . 34082 1 735 . 1 1 69 69 HIS CB C 13 28.875 0.063 . 1 . . . A 67 HIS CB . 34082 1 736 . 1 1 69 69 HIS CD2 C 13 119.938 0.000 . 1 . . . A 67 HIS CD2 . 34082 1 737 . 1 1 69 69 HIS N N 15 117.403 0.041 . 1 . . . A 67 HIS N . 34082 1 738 . 1 1 70 70 TYR H H 1 7.953 0.006 . 1 . . . A 68 TYR H . 34082 1 739 . 1 1 70 70 TYR HA H 1 4.398 0.003 . 1 . . . A 68 TYR HA . 34082 1 740 . 1 1 70 70 TYR HB2 H 1 3.016 0.003 . 2 . . . A 68 TYR HB2 . 34082 1 741 . 1 1 70 70 TYR HB3 H 1 2.926 0.007 . 2 . . . A 68 TYR HB3 . 34082 1 742 . 1 1 70 70 TYR HD1 H 1 6.973 0.003 . 3 . . . A 68 TYR HD1 . 34082 1 743 . 1 1 70 70 TYR HD2 H 1 6.973 0.003 . 3 . . . A 68 TYR HD2 . 34082 1 744 . 1 1 70 70 TYR HE1 H 1 6.742 0.002 . 3 . . . A 68 TYR HE1 . 34082 1 745 . 1 1 70 70 TYR HE2 H 1 6.742 0.002 . 3 . . . A 68 TYR HE2 . 34082 1 746 . 1 1 70 70 TYR C C 13 175.890 0.000 . 1 . . . A 68 TYR C . 34082 1 747 . 1 1 70 70 TYR CA C 13 58.872 0.039 . 1 . . . A 68 TYR CA . 34082 1 748 . 1 1 70 70 TYR CB C 13 38.838 0.009 . 1 . . . A 68 TYR CB . 34082 1 749 . 1 1 70 70 TYR N N 15 121.970 0.019 . 1 . . . A 68 TYR N . 34082 1 750 . 1 1 71 71 HIS H H 1 8.312 0.003 . 1 . . . A 69 HIS H . 34082 1 751 . 1 1 71 71 HIS HA H 1 4.679 0.003 . 1 . . . A 69 HIS HA . 34082 1 752 . 1 1 71 71 HIS HB2 H 1 3.247 0.003 . 2 . . . A 69 HIS HB2 . 34082 1 753 . 1 1 71 71 HIS HB3 H 1 3.132 0.010 . 2 . . . A 69 HIS HB3 . 34082 1 754 . 1 1 71 71 HIS C C 13 174.133 0.000 . 1 . . . A 69 HIS C . 34082 1 755 . 1 1 71 71 HIS CA C 13 55.745 0.034 . 1 . . . A 69 HIS CA . 34082 1 756 . 1 1 71 71 HIS CB C 13 29.445 0.012 . 1 . . . A 69 HIS CB . 34082 1 757 . 1 1 71 71 HIS N N 15 121.001 0.036 . 1 . . . A 69 HIS N . 34082 1 758 . 1 1 72 72 GLU H H 1 8.058 0.012 . 1 . . . A 70 GLU H . 34082 1 759 . 1 1 72 72 GLU HA H 1 4.169 0.005 . 1 . . . A 70 GLU HA . 34082 1 760 . 1 1 72 72 GLU HB2 H 1 1.894 0.011 . 2 . . . A 70 GLU HB2 . 34082 1 761 . 1 1 72 72 GLU HG2 H 1 2.139 0.007 . 2 . . . A 70 GLU HG2 . 34082 1 762 . 1 1 72 72 GLU CA C 13 56.509 0.089 . 1 . . . A 70 GLU CA . 34082 1 763 . 1 1 72 72 GLU CB C 13 30.337 0.058 . 1 . . . A 70 GLU CB . 34082 1 764 . 1 1 72 72 GLU CG C 13 36.173 0.000 . 1 . . . A 70 GLU CG . 34082 1 765 . 1 1 72 72 GLU N N 15 121.968 0.015 . 1 . . . A 70 GLU N . 34082 1 766 . 1 1 73 73 TYR H H 1 8.183 0.006 . 1 . . . A 71 TYR H . 34082 1 767 . 1 1 73 73 TYR HA H 1 4.552 0.002 . 1 . . . A 71 TYR HA . 34082 1 768 . 1 1 73 73 TYR HB2 H 1 2.965 0.004 . 2 . . . A 71 TYR HB2 . 34082 1 769 . 1 1 73 73 TYR HB3 H 1 2.893 0.006 . 2 . . . A 71 TYR HB3 . 34082 1 770 . 1 1 73 73 TYR HD1 H 1 7.064 0.007 . 3 . . . A 71 TYR HD1 . 34082 1 771 . 1 1 73 73 TYR HD2 H 1 7.064 0.007 . 3 . . . A 71 TYR HD2 . 34082 1 772 . 1 1 73 73 TYR HE1 H 1 6.751 0.003 . 3 . . . A 71 TYR HE1 . 34082 1 773 . 1 1 73 73 TYR HE2 H 1 6.751 0.003 . 3 . . . A 71 TYR HE2 . 34082 1 774 . 1 1 73 73 TYR CA C 13 57.739 0.152 . 1 . . . A 71 TYR CA . 34082 1 775 . 1 1 73 73 TYR CB C 13 38.902 0.057 . 1 . . . A 71 TYR CB . 34082 1 776 . 1 1 73 73 TYR N N 15 121.921 0.033 . 1 . . . A 71 TYR N . 34082 1 777 . 1 1 74 74 HIS H H 1 8.187 0.004 . 1 . . . A 72 HIS H . 34082 1 778 . 1 1 74 74 HIS HA H 1 4.696 0.005 . 1 . . . A 72 HIS HA . 34082 1 779 . 1 1 74 74 HIS HB2 H 1 3.225 0.001 . 2 . . . A 72 HIS HB2 . 34082 1 780 . 1 1 74 74 HIS HB3 H 1 3.125 0.009 . 2 . . . A 72 HIS HB3 . 34082 1 781 . 1 1 74 74 HIS C C 13 173.654 0.000 . 1 . . . A 72 HIS C . 34082 1 782 . 1 1 74 74 HIS CA C 13 55.292 0.068 . 1 . . . A 72 HIS CA . 34082 1 783 . 1 1 74 74 HIS CB C 13 29.917 0.042 . 1 . . . A 72 HIS CB . 34082 1 784 . 1 1 74 74 HIS N N 15 121.675 0.042 . 1 . . . A 72 HIS N . 34082 1 785 . 1 1 75 75 THR H H 1 7.980 0.005 . 1 . . . A 73 THR H . 34082 1 786 . 1 1 75 75 THR HA H 1 4.114 0.000 . 1 . . . A 73 THR HA . 34082 1 787 . 1 1 75 75 THR HB H 1 4.288 0.000 . 1 . . . A 73 THR HB . 34082 1 788 . 1 1 75 75 THR HG21 H 1 1.175 0.004 . 1 . . . A 73 THR HG21 . 34082 1 789 . 1 1 75 75 THR HG22 H 1 1.175 0.004 . 1 . . . A 73 THR HG22 . 34082 1 790 . 1 1 75 75 THR HG23 H 1 1.175 0.004 . 1 . . . A 73 THR HG23 . 34082 1 791 . 1 1 75 75 THR CA C 13 63.544 0.050 . 1 . . . A 73 THR CA . 34082 1 792 . 1 1 75 75 THR CB C 13 70.543 0.062 . 1 . . . A 73 THR CB . 34082 1 793 . 1 1 75 75 THR CG2 C 13 22.061 0.000 . 1 . . . A 73 THR CG2 . 34082 1 794 . 1 1 75 75 THR N N 15 121.057 0.031 . 1 . . . A 73 THR N . 34082 1 stop_ save_