data_6302 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6302 _Entry.Title ; Solution structure of a diiron protein model: Due DF2-TURN_MUTANTturn mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-08-26 _Entry.Accession_date 2004-08-26 _Entry.Last_release_date 2005-05-19 _Entry.Original_release_date 2005-05-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 O. Maglio . . . 6302 2 F. Nastri . . . 6302 3 J. Calhoun . R. . 6302 4 S. Lahr . . . 6302 5 V. Pavone . . . 6302 6 W. DeGrado . F. . 6302 7 A. Lombardi . . . 6302 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6302 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 402 6302 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 . . 2005-05-19 2004-08-26 original author . 6302 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6303 'DIIRON in DF2' 6302 PDB 1U7M 'BMRB Entry Tracking System' 6302 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6302 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15700297 _Citation.Full_citation . _Citation.Title 'Artificial diiron proteins: From structure to function' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume 80 _Citation.Journal_issue 2-3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 264 _Citation.Page_last 278 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Calhoun . R. . 6302 1 2 F. Nastri . . . 6302 1 3 O. Maglio . . . 6302 1 4 V. Pavone . . . 6302 1 5 A. Lombardi . . . 6302 1 6 W. DeGrado . F. . 6302 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Diiron proteins' 6302 1 'four-helix bundle' 6302 1 'inter-helical loops' 6302 1 'protein design' 6302 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DF2-TURN_MUTANT _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DF2-TURN_MUTANT _Assembly.Entry_ID 6302 _Assembly.ID 1 _Assembly.Name 'Four-helix bundle model' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 6302 1 stop_ 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 'Four-helix bundle chain A' 1 $DF2-TURN_MUTANT . . . native . . . . . 6302 1 2 'Four-helix bundle chain B' 1 $DF2-TURN_MUTANT . . . native . . . . . 6302 1 3 'ZINC (II) ION 1' 2 $ZN . . . native . . . . . 6302 1 4 'ZINC (II) ION 2' 2 $ZN . . . native . . . . . 6302 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1U7M . . . . . . 6302 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Four-helix bundle model' abbreviation 6302 1 'Four-helix bundle model' system 6302 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DF2-TURN_MUTANT _Entity.Sf_category entity _Entity.Sf_framecode DF2-TURN_MUTANT _Entity.Entry_ID 6302 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Four-helix bundle model' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDYLRELYKLEQQAMKLYRE ASEKARNPEKKSVLQKILED EEKHIEWLETING ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1MFT . "Crystal Structure Of Four-Helix Bundle Model" . . . . . 100.00 53 100.00 100.00 4.36e-28 . . . . 6302 1 2 no PDB 1U7M . "Solution Structure Of A Diiron Protein Model: Due Ferri(Ii) Turn Mutant" . . . . . 100.00 53 100.00 100.00 4.36e-28 . . . . 6302 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Four-helix bundle model' abbreviation 6302 1 'Four-helix bundle model' common 6302 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 . MET . 6302 1 2 . ASP . 6302 1 3 . TYR . 6302 1 4 . LEU . 6302 1 5 . ARG . 6302 1 6 . GLU . 6302 1 7 . LEU . 6302 1 8 . TYR . 6302 1 9 . LYS . 6302 1 10 . LEU . 6302 1 11 . GLU . 6302 1 12 . GLN . 6302 1 13 . GLN . 6302 1 14 . ALA . 6302 1 15 . MET . 6302 1 16 . LYS . 6302 1 17 . LEU . 6302 1 18 . TYR . 6302 1 19 . ARG . 6302 1 20 . GLU . 6302 1 21 . ALA . 6302 1 22 . SER . 6302 1 23 . GLU . 6302 1 24 . LYS . 6302 1 25 . ALA . 6302 1 26 . ARG . 6302 1 27 . ASN . 6302 1 28 . PRO . 6302 1 29 . GLU . 6302 1 30 . LYS . 6302 1 31 . LYS . 6302 1 32 . SER . 6302 1 33 . VAL . 6302 1 34 . LEU . 6302 1 35 . GLN . 6302 1 36 . LYS . 6302 1 37 . ILE . 6302 1 38 . LEU . 6302 1 39 . GLU . 6302 1 40 . ASP . 6302 1 41 . GLU . 6302 1 42 . GLU . 6302 1 43 . LYS . 6302 1 44 . HIS . 6302 1 45 . ILE . 6302 1 46 . GLU . 6302 1 47 . TRP . 6302 1 48 . LEU . 6302 1 49 . GLU . 6302 1 50 . THR . 6302 1 51 . ILE . 6302 1 52 . ASN . 6302 1 53 . GLY . 6302 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 . MET 1 1 6302 1 . ASP 2 2 6302 1 . TYR 3 3 6302 1 . LEU 4 4 6302 1 . ARG 5 5 6302 1 . GLU 6 6 6302 1 . LEU 7 7 6302 1 . TYR 8 8 6302 1 . LYS 9 9 6302 1 . LEU 10 10 6302 1 . GLU 11 11 6302 1 . GLN 12 12 6302 1 . GLN 13 13 6302 1 . ALA 14 14 6302 1 . MET 15 15 6302 1 . LYS 16 16 6302 1 . LEU 17 17 6302 1 . TYR 18 18 6302 1 . ARG 19 19 6302 1 . GLU 20 20 6302 1 . ALA 21 21 6302 1 . SER 22 22 6302 1 . GLU 23 23 6302 1 . LYS 24 24 6302 1 . ALA 25 25 6302 1 . ARG 26 26 6302 1 . ASN 27 27 6302 1 . PRO 28 28 6302 1 . GLU 29 29 6302 1 . LYS 30 30 6302 1 . LYS 31 31 6302 1 . SER 32 32 6302 1 . VAL 33 33 6302 1 . LEU 34 34 6302 1 . GLN 35 35 6302 1 . LYS 36 36 6302 1 . ILE 37 37 6302 1 . LEU 38 38 6302 1 . GLU 39 39 6302 1 . ASP 40 40 6302 1 . GLU 41 41 6302 1 . GLU 42 42 6302 1 . LYS 43 43 6302 1 . HIS 44 44 6302 1 . ILE 45 45 6302 1 . GLU 46 46 6302 1 . TRP 47 47 6302 1 . LEU 48 48 6302 1 . GLU 49 49 6302 1 . THR 50 50 6302 1 . ILE 51 51 6302 1 . ASN 52 52 6302 1 . GLY 53 53 6302 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6302 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 . ZN . 6302 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 6302 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DF2-TURN_MUTANT . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6302 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 6302 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DF2-TURN_MUTANT . 'recombinant technology' 'Escherichia coli' Bacteria . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . 'Plasmid PET28A' . . . . . . 6302 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 6302 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 15 12:20:01 2011 ; _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 6302 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6302 ZN [Zn++] SMILES CACTVS 3.341 6302 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6302 ZN [Zn+2] SMILES ACDLabs 10.04 6302 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6302 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6302 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 6302 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6302 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 . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6302 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6302 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Four-helix bundle model' . . . 1 $DF2-TURN_MUTANT . . 0.5 . . mM . . . . 6302 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6302 1 3 H2O . . . . . . . 90 . . % . . . . 6302 1 4 D2O . . . . . . . 10 . . % . . . . 6302 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6302 _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 6.1 . pH 6302 1 pressure 1 . atm 6302 1 temperature 298 . K 6302 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6302 _Software.ID 1 _Software.Name NMRPipe _Software.Version 1.7 _Software.Details 'Delaglio et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6302 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6302 _Software.ID 2 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Guentert et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6302 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6302 _Software.ID 3 _Software.Name AMBER _Software.Version 7.0 _Software.Details 'Case et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6302 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6302 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6302 _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 Bruker AVANCE . 800 . . . 6302 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 6302 _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 TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6302 1 2 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6302 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6302 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6302 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6302 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6302 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6302 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.0 internal . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6302 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6302 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6302 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 3 3 TYR H H 1 8.14 . . 1 . . . . . . . . 6302 1 2 . 1 1 3 3 TYR HA H 1 3.97 . . 1 . . . . . . . . 6302 1 3 . 1 1 3 3 TYR HB2 H 1 2.94 . . 1 . . . . . . . . 6302 1 4 . 1 1 3 3 TYR HB3 H 1 2.94 . . 1 . . . . . . . . 6302 1 5 . 1 1 3 3 TYR HD1 H 1 7.13 . . 1 . . . . . . . . 6302 1 6 . 1 1 3 3 TYR HD2 H 1 7.13 . . 1 . . . . . . . . 6302 1 7 . 1 1 3 3 TYR HE1 H 1 6.85 . . 1 . . . . . . . . 6302 1 8 . 1 1 3 3 TYR HE2 H 1 6.85 . . 1 . . . . . . . . 6302 1 9 . 1 1 4 4 LEU H H 1 8.22 . . 1 . . . . . . . . 6302 1 10 . 1 1 4 4 LEU HA H 1 4.09 . . 1 . . . . . . . . 6302 1 11 . 1 1 4 4 LEU HB2 H 1 1.97 . . 1 . . . . . . . . 6302 1 12 . 1 1 4 4 LEU HB3 H 1 1.97 . . 1 . . . . . . . . 6302 1 13 . 1 1 4 4 LEU HG H 1 1.62 . . 1 . . . . . . . . 6302 1 14 . 1 1 4 4 LEU HD11 H 1 0.96 . . 1 . . . . . . . . 6302 1 15 . 1 1 4 4 LEU HD12 H 1 0.96 . . 1 . . . . . . . . 6302 1 16 . 1 1 4 4 LEU HD13 H 1 0.96 . . 1 . . . . . . . . 6302 1 17 . 1 1 4 4 LEU HD21 H 1 0.96 . . 1 . . . . . . . . 6302 1 18 . 1 1 4 4 LEU HD22 H 1 0.96 . . 1 . . . . . . . . 6302 1 19 . 1 1 4 4 LEU HD23 H 1 0.96 . . 1 . . . . . . . . 6302 1 20 . 1 1 5 5 ARG H H 1 7.69 . . 1 . . . . . . . . 6302 1 21 . 1 1 5 5 ARG HA H 1 4.10 . . 1 . . . . . . . . 6302 1 22 . 1 1 5 5 ARG HB2 H 1 1.77 . . 1 . . . . . . . . 6302 1 23 . 1 1 5 5 ARG HB3 H 1 1.77 . . 1 . . . . . . . . 6302 1 24 . 1 1 5 5 ARG HG2 H 1 2.01 . . 1 . . . . . . . . 6302 1 25 . 1 1 5 5 ARG HG3 H 1 2.01 . . 1 . . . . . . . . 6302 1 26 . 1 1 5 5 ARG HD2 H 1 3.22 . . 1 . . . . . . . . 6302 1 27 . 1 1 5 5 ARG HD3 H 1 3.22 . . 1 . . . . . . . . 6302 1 28 . 1 1 5 5 ARG HE H 1 7.28 . . 1 . . . . . . . . 6302 1 29 . 1 1 6 6 GLU H H 1 7.96 . . 1 . . . . . . . . 6302 1 30 . 1 1 6 6 GLU HA H 1 4.12 . . 1 . . . . . . . . 6302 1 31 . 1 1 6 6 GLU HB2 H 1 2.03 . . 2 . . . . . . . . 6302 1 32 . 1 1 6 6 GLU HB3 H 1 1.85 . . 2 . . . . . . . . 6302 1 33 . 1 1 6 6 GLU HG2 H 1 2.37 . . 1 . . . . . . . . 6302 1 34 . 1 1 6 6 GLU HG3 H 1 2.37 . . 1 . . . . . . . . 6302 1 35 . 1 1 7 7 LEU H H 1 8.64 . . 1 . . . . . . . . 6302 1 36 . 1 1 7 7 LEU HA H 1 3.92 . . 1 . . . . . . . . 6302 1 37 . 1 1 7 7 LEU HB2 H 1 1.94 . . 1 . . . . . . . . 6302 1 38 . 1 1 7 7 LEU HB3 H 1 1.94 . . 1 . . . . . . . . 6302 1 39 . 1 1 7 7 LEU HG H 1 1.61 . . 1 . . . . . . . . 6302 1 40 . 1 1 7 7 LEU HD11 H 1 0.50 . . 2 . . . . . . . . 6302 1 41 . 1 1 7 7 LEU HD12 H 1 0.50 . . 2 . . . . . . . . 6302 1 42 . 1 1 7 7 LEU HD13 H 1 0.50 . . 2 . . . . . . . . 6302 1 43 . 1 1 7 7 LEU HD21 H 1 -0.06 . . 2 . . . . . . . . 6302 1 44 . 1 1 7 7 LEU HD22 H 1 -0.06 . . 2 . . . . . . . . 6302 1 45 . 1 1 7 7 LEU HD23 H 1 -0.06 . . 2 . . . . . . . . 6302 1 46 . 1 1 8 8 TYR H H 1 8.22 . . 1 . . . . . . . . 6302 1 47 . 1 1 8 8 TYR HA H 1 3.94 . . 1 . . . . . . . . 6302 1 48 . 1 1 8 8 TYR HB2 H 1 3.22 . . 2 . . . . . . . . 6302 1 49 . 1 1 8 8 TYR HB3 H 1 3.18 . . 2 . . . . . . . . 6302 1 50 . 1 1 8 8 TYR HD1 H 1 7.07 . . 1 . . . . . . . . 6302 1 51 . 1 1 8 8 TYR HD2 H 1 7.07 . . 1 . . . . . . . . 6302 1 52 . 1 1 8 8 TYR HE1 H 1 6.89 . . 1 . . . . . . . . 6302 1 53 . 1 1 8 8 TYR HE2 H 1 6.89 . . 1 . . . . . . . . 6302 1 54 . 1 1 9 9 LYS H H 1 7.77 . . 1 . . . . . . . . 6302 1 55 . 1 1 9 9 LYS HA H 1 4.09 . . 1 . . . . . . . . 6302 1 56 . 1 1 9 9 LYS HB2 H 1 2.00 . . 1 . . . . . . . . 6302 1 57 . 1 1 9 9 LYS HB3 H 1 2.00 . . 1 . . . . . . . . 6302 1 58 . 1 1 9 9 LYS HG2 H 1 1.64 . . 1 . . . . . . . . 6302 1 59 . 1 1 9 9 LYS HG3 H 1 1.64 . . 1 . . . . . . . . 6302 1 60 . 1 1 9 9 LYS HD2 H 1 1.80 . . 1 . . . . . . . . 6302 1 61 . 1 1 9 9 LYS HD3 H 1 1.80 . . 1 . . . . . . . . 6302 1 62 . 1 1 9 9 LYS HE2 H 1 2.95 . . 1 . . . . . . . . 6302 1 63 . 1 1 9 9 LYS HE3 H 1 2.95 . . 1 . . . . . . . . 6302 1 64 . 1 1 10 10 LEU H H 1 7.93 . . 1 . . . . . . . . 6302 1 65 . 1 1 10 10 LEU HA H 1 4.17 . . 1 . . . . . . . . 6302 1 66 . 1 1 10 10 LEU HB2 H 1 2.04 . . 1 . . . . . . . . 6302 1 67 . 1 1 10 10 LEU HB3 H 1 2.04 . . 1 . . . . . . . . 6302 1 68 . 1 1 10 10 LEU HG H 1 1.75 . . 1 . . . . . . . . 6302 1 69 . 1 1 10 10 LEU HD11 H 1 0.97 . . 1 . . . . . . . . 6302 1 70 . 1 1 10 10 LEU HD12 H 1 0.97 . . 1 . . . . . . . . 6302 1 71 . 1 1 10 10 LEU HD13 H 1 0.97 . . 1 . . . . . . . . 6302 1 72 . 1 1 10 10 LEU HD21 H 1 0.97 . . 1 . . . . . . . . 6302 1 73 . 1 1 10 10 LEU HD22 H 1 0.97 . . 1 . . . . . . . . 6302 1 74 . 1 1 10 10 LEU HD23 H 1 0.97 . . 1 . . . . . . . . 6302 1 75 . 1 1 11 11 GLU H H 1 8.58 . . 1 . . . . . . . . 6302 1 76 . 1 1 11 11 GLU HA H 1 4.54 . . 1 . . . . . . . . 6302 1 77 . 1 1 11 11 GLU HB2 H 1 2.15 . . 2 . . . . . . . . 6302 1 78 . 1 1 11 11 GLU HB3 H 1 1.99 . . 2 . . . . . . . . 6302 1 79 . 1 1 11 11 GLU HG2 H 1 2.86 . . 2 . . . . . . . . 6302 1 80 . 1 1 11 11 GLU HG3 H 1 2.35 . . 2 . . . . . . . . 6302 1 81 . 1 1 12 12 GLN H H 1 8.24 . . 1 . . . . . . . . 6302 1 82 . 1 1 12 12 GLN HA H 1 3.95 . . 1 . . . . . . . . 6302 1 83 . 1 1 12 12 GLN HB2 H 1 2.19 . . 2 . . . . . . . . 6302 1 84 . 1 1 12 12 GLN HB3 H 1 2.39 . . 2 . . . . . . . . 6302 1 85 . 1 1 12 12 GLN HG2 H 1 2.33 . . 2 . . . . . . . . 6302 1 86 . 1 1 12 12 GLN HG3 H 1 1.99 . . 2 . . . . . . . . 6302 1 87 . 1 1 12 12 GLN HE21 H 1 6.55 . . 2 . . . . . . . . 6302 1 88 . 1 1 12 12 GLN HE22 H 1 6.98 . . 2 . . . . . . . . 6302 1 89 . 1 1 13 13 GLN H H 1 8.05 . . 1 . . . . . . . . 6302 1 90 . 1 1 13 13 GLN HA H 1 4.13 . . 1 . . . . . . . . 6302 1 91 . 1 1 13 13 GLN HB2 H 1 2.26 . . 1 . . . . . . . . 6302 1 92 . 1 1 13 13 GLN HB3 H 1 2.26 . . 1 . . . . . . . . 6302 1 93 . 1 1 13 13 GLN HG2 H 1 2.52 . . 2 . . . . . . . . 6302 1 94 . 1 1 13 13 GLN HG3 H 1 2.41 . . 2 . . . . . . . . 6302 1 95 . 1 1 13 13 GLN HE21 H 1 7.18 . . 2 . . . . . . . . 6302 1 96 . 1 1 13 13 GLN HE22 H 1 6.88 . . 2 . . . . . . . . 6302 1 97 . 1 1 14 14 ALA H H 1 8.98 . . 1 . . . . . . . . 6302 1 98 . 1 1 14 14 ALA HA H 1 3.97 . . 1 . . . . . . . . 6302 1 99 . 1 1 14 14 ALA HB1 H 1 1.63 . . 1 . . . . . . . . 6302 1 100 . 1 1 14 14 ALA HB2 H 1 1.63 . . 1 . . . . . . . . 6302 1 101 . 1 1 14 14 ALA HB3 H 1 1.63 . . 1 . . . . . . . . 6302 1 102 . 1 1 15 15 MET H H 1 8.92 . . 1 . . . . . . . . 6302 1 103 . 1 1 15 15 MET HA H 1 3.96 . . 1 . . . . . . . . 6302 1 104 . 1 1 15 15 MET HB2 H 1 2.24 . . 1 . . . . . . . . 6302 1 105 . 1 1 15 15 MET HB3 H 1 2.24 . . 1 . . . . . . . . 6302 1 106 . 1 1 15 15 MET HG2 H 1 2.66 . . 1 . . . . . . . . 6302 1 107 . 1 1 15 15 MET HG3 H 1 2.66 . . 1 . . . . . . . . 6302 1 108 . 1 1 15 15 MET HE1 H 1 1.99 . . 1 . . . . . . . . 6302 1 109 . 1 1 15 15 MET HE2 H 1 1.99 . . 1 . . . . . . . . 6302 1 110 . 1 1 15 15 MET HE3 H 1 1.99 . . 1 . . . . . . . . 6302 1 111 . 1 1 16 16 LYS H H 1 7.68 . . 1 . . . . . . . . 6302 1 112 . 1 1 16 16 LYS HA H 1 4.01 . . 1 . . . . . . . . 6302 1 113 . 1 1 16 16 LYS HB2 H 1 1.90 . . 1 . . . . . . . . 6302 1 114 . 1 1 16 16 LYS HB3 H 1 1.90 . . 1 . . . . . . . . 6302 1 115 . 1 1 16 16 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 6302 1 116 . 1 1 16 16 LYS HG3 H 1 1.45 . . 1 . . . . . . . . 6302 1 117 . 1 1 16 16 LYS HD2 H 1 1.72 . . 1 . . . . . . . . 6302 1 118 . 1 1 16 16 LYS HD3 H 1 1.72 . . 1 . . . . . . . . 6302 1 119 . 1 1 16 16 LYS HE2 H 1 2.95 . . 1 . . . . . . . . 6302 1 120 . 1 1 16 16 LYS HE3 H 1 2.95 . . 1 . . . . . . . . 6302 1 121 . 1 1 17 17 LEU H H 1 8.08 . . 1 . . . . . . . . 6302 1 122 . 1 1 17 17 LEU HA H 1 4.27 . . 1 . . . . . . . . 6302 1 123 . 1 1 17 17 LEU HB2 H 1 1.72 . . 2 . . . . . . . . 6302 1 124 . 1 1 17 17 LEU HB3 H 1 1.49 . . 2 . . . . . . . . 6302 1 125 . 1 1 17 17 LEU HG H 1 1.98 . . 1 . . . . . . . . 6302 1 126 . 1 1 17 17 LEU HD11 H 1 0.94 . . 1 . . . . . . . . 6302 1 127 . 1 1 17 17 LEU HD12 H 1 0.94 . . 1 . . . . . . . . 6302 1 128 . 1 1 17 17 LEU HD13 H 1 0.94 . . 1 . . . . . . . . 6302 1 129 . 1 1 17 17 LEU HD21 H 1 0.94 . . 1 . . . . . . . . 6302 1 130 . 1 1 17 17 LEU HD22 H 1 0.94 . . 1 . . . . . . . . 6302 1 131 . 1 1 17 17 LEU HD23 H 1 0.94 . . 1 . . . . . . . . 6302 1 132 . 1 1 18 18 TYR H H 1 9.47 . . 1 . . . . . . . . 6302 1 133 . 1 1 18 18 TYR HA H 1 4.12 . . 1 . . . . . . . . 6302 1 134 . 1 1 18 18 TYR HB2 H 1 2.97 . . 2 . . . . . . . . 6302 1 135 . 1 1 18 18 TYR HB3 H 1 2.88 . . 2 . . . . . . . . 6302 1 136 . 1 1 18 18 TYR HD1 H 1 6.98 . . 1 . . . . . . . . 6302 1 137 . 1 1 18 18 TYR HD2 H 1 6.98 . . 1 . . . . . . . . 6302 1 138 . 1 1 18 18 TYR HE1 H 1 6.66 . . 1 . . . . . . . . 6302 1 139 . 1 1 18 18 TYR HE2 H 1 6.66 . . 1 . . . . . . . . 6302 1 140 . 1 1 18 18 TYR HH H 1 10.03 . . 1 . . . . . . . . 6302 1 141 . 1 1 19 19 ARG H H 1 8.43 . . 1 . . . . . . . . 6302 1 142 . 1 1 19 19 ARG HA H 1 3.91 . . 1 . . . . . . . . 6302 1 143 . 1 1 19 19 ARG HB2 H 1 2.01 . . 1 . . . . . . . . 6302 1 144 . 1 1 19 19 ARG HB3 H 1 2.01 . . 1 . . . . . . . . 6302 1 145 . 1 1 19 19 ARG HG2 H 1 1.71 . . 2 . . . . . . . . 6302 1 146 . 1 1 19 19 ARG HG3 H 1 1.64 . . 2 . . . . . . . . 6302 1 147 . 1 1 19 19 ARG HD2 H 1 3.23 . . 1 . . . . . . . . 6302 1 148 . 1 1 19 19 ARG HD3 H 1 3.23 . . 1 . . . . . . . . 6302 1 149 . 1 1 19 19 ARG HE H 1 7.34 . . 1 . . . . . . . . 6302 1 150 . 1 1 20 20 GLU H H 1 7.74 . . 1 . . . . . . . . 6302 1 151 . 1 1 20 20 GLU HA H 1 3.98 . . 1 . . . . . . . . 6302 1 152 . 1 1 20 20 GLU HB2 H 1 2.17 . . 2 . . . . . . . . 6302 1 153 . 1 1 20 20 GLU HB3 H 1 1.99 . . 2 . . . . . . . . 6302 1 154 . 1 1 20 20 GLU HG2 H 1 2.48 . . 1 . . . . . . . . 6302 1 155 . 1 1 20 20 GLU HG3 H 1 2.48 . . 1 . . . . . . . . 6302 1 156 . 1 1 21 21 ALA H H 1 8.70 . . 1 . . . . . . . . 6302 1 157 . 1 1 21 21 ALA HA H 1 3.25 . . 1 . . . . . . . . 6302 1 158 . 1 1 21 21 ALA HB1 H 1 1.21 . . 1 . . . . . . . . 6302 1 159 . 1 1 21 21 ALA HB2 H 1 1.21 . . 1 . . . . . . . . 6302 1 160 . 1 1 21 21 ALA HB3 H 1 1.21 . . 1 . . . . . . . . 6302 1 161 . 1 1 22 22 SER H H 1 8.49 . . 1 . . . . . . . . 6302 1 162 . 1 1 22 22 SER HA H 1 4.01 . . 1 . . . . . . . . 6302 1 163 . 1 1 22 22 SER HB2 H 1 4.02 . . 1 . . . . . . . . 6302 1 164 . 1 1 22 22 SER HB3 H 1 4.02 . . 1 . . . . . . . . 6302 1 165 . 1 1 23 23 GLU H H 1 7.63 . . 1 . . . . . . . . 6302 1 166 . 1 1 23 23 GLU HA H 1 4.05 . . 1 . . . . . . . . 6302 1 167 . 1 1 23 23 GLU HB2 H 1 2.17 . . 2 . . . . . . . . 6302 1 168 . 1 1 23 23 GLU HB3 H 1 2.10 . . 2 . . . . . . . . 6302 1 169 . 1 1 23 23 GLU HG2 H 1 2.48 . . 1 . . . . . . . . 6302 1 170 . 1 1 23 23 GLU HG3 H 1 2.48 . . 1 . . . . . . . . 6302 1 171 . 1 1 24 24 LYS H H 1 7.42 . . 1 . . . . . . . . 6302 1 172 . 1 1 24 24 LYS HA H 1 4.24 . . 1 . . . . . . . . 6302 1 173 . 1 1 24 24 LYS HB2 H 1 1.60 . . 1 . . . . . . . . 6302 1 174 . 1 1 24 24 LYS HB3 H 1 1.60 . . 1 . . . . . . . . 6302 1 175 . 1 1 24 24 LYS HG2 H 1 2.01 . . 1 . . . . . . . . 6302 1 176 . 1 1 24 24 LYS HG3 H 1 2.01 . . 1 . . . . . . . . 6302 1 177 . 1 1 24 24 LYS HD2 H 1 1.85 . . 2 . . . . . . . . 6302 1 178 . 1 1 24 24 LYS HD3 H 1 1.39 . . 2 . . . . . . . . 6302 1 179 . 1 1 24 24 LYS HE2 H 1 3.25 . . 1 . . . . . . . . 6302 1 180 . 1 1 24 24 LYS HE3 H 1 3.25 . . 1 . . . . . . . . 6302 1 181 . 1 1 25 25 ALA H H 1 7.36 . . 1 . . . . . . . . 6302 1 182 . 1 1 25 25 ALA HA H 1 4.25 . . 1 . . . . . . . . 6302 1 183 . 1 1 25 25 ALA HB1 H 1 1.37 . . 1 . . . . . . . . 6302 1 184 . 1 1 25 25 ALA HB2 H 1 1.37 . . 1 . . . . . . . . 6302 1 185 . 1 1 25 25 ALA HB3 H 1 1.37 . . 1 . . . . . . . . 6302 1 186 . 1 1 26 26 ARG H H 1 8.59 . . 1 . . . . . . . . 6302 1 187 . 1 1 26 26 ARG HA H 1 4.41 . . 1 . . . . . . . . 6302 1 188 . 1 1 26 26 ARG HB2 H 1 1.82 . . 1 . . . . . . . . 6302 1 189 . 1 1 26 26 ARG HB3 H 1 1.82 . . 1 . . . . . . . . 6302 1 190 . 1 1 26 26 ARG HG2 H 1 2.04 . . 1 . . . . . . . . 6302 1 191 . 1 1 26 26 ARG HG3 H 1 2.04 . . 1 . . . . . . . . 6302 1 192 . 1 1 26 26 ARG HD2 H 1 2.85 . . 2 . . . . . . . . 6302 1 193 . 1 1 26 26 ARG HD3 H 1 2.34 . . 2 . . . . . . . . 6302 1 194 . 1 1 26 26 ARG HE H 1 6.98 . . 1 . . . . . . . . 6302 1 195 . 1 1 27 27 ASN H H 1 7.99 . . 1 . . . . . . . . 6302 1 196 . 1 1 27 27 ASN HA H 1 5.11 . . 1 . . . . . . . . 6302 1 197 . 1 1 27 27 ASN HB2 H 1 2.96 . . 2 . . . . . . . . 6302 1 198 . 1 1 27 27 ASN HB3 H 1 2.90 . . 2 . . . . . . . . 6302 1 199 . 1 1 27 27 ASN HD21 H 1 8.04 . . 2 . . . . . . . . 6302 1 200 . 1 1 27 27 ASN HD22 H 1 7.42 . . 2 . . . . . . . . 6302 1 201 . 1 1 28 28 PRO HA H 1 4.18 . . 1 . . . . . . . . 6302 1 202 . 1 1 28 28 PRO HB2 H 1 2.44 . . 1 . . . . . . . . 6302 1 203 . 1 1 28 28 PRO HB3 H 1 2.44 . . 1 . . . . . . . . 6302 1 204 . 1 1 28 28 PRO HG2 H 1 2.22 . . 1 . . . . . . . . 6302 1 205 . 1 1 28 28 PRO HG3 H 1 2.22 . . 1 . . . . . . . . 6302 1 206 . 1 1 28 28 PRO HD2 H 1 4.13 . . 2 . . . . . . . . 6302 1 207 . 1 1 28 28 PRO HD3 H 1 3.95 . . 2 . . . . . . . . 6302 1 208 . 1 1 29 29 GLU H H 1 8.36 . . 1 . . . . . . . . 6302 1 209 . 1 1 29 29 GLU HA H 1 4.17 . . 1 . . . . . . . . 6302 1 210 . 1 1 29 29 GLU HB2 H 1 2.20 . . 2 . . . . . . . . 6302 1 211 . 1 1 29 29 GLU HB3 H 1 2.08 . . 2 . . . . . . . . 6302 1 212 . 1 1 29 29 GLU HG2 H 1 2.34 . . 1 . . . . . . . . 6302 1 213 . 1 1 29 29 GLU HG3 H 1 2.34 . . 1 . . . . . . . . 6302 1 214 . 1 1 30 30 LYS H H 1 7.79 . . 1 . . . . . . . . 6302 1 215 . 1 1 30 30 LYS HA H 1 4.09 . . 1 . . . . . . . . 6302 1 216 . 1 1 30 30 LYS HB2 H 1 1.90 . . 1 . . . . . . . . 6302 1 217 . 1 1 30 30 LYS HB3 H 1 1.90 . . 1 . . . . . . . . 6302 1 218 . 1 1 30 30 LYS HG2 H 1 1.76 . . 1 . . . . . . . . 6302 1 219 . 1 1 30 30 LYS HG3 H 1 1.76 . . 1 . . . . . . . . 6302 1 220 . 1 1 30 30 LYS HE2 H 1 2.95 . . 1 . . . . . . . . 6302 1 221 . 1 1 30 30 LYS HE3 H 1 2.95 . . 1 . . . . . . . . 6302 1 222 . 1 1 31 31 LYS H H 1 8.34 . . 1 . . . . . . . . 6302 1 223 . 1 1 31 31 LYS HA H 1 3.65 . . 1 . . . . . . . . 6302 1 224 . 1 1 31 31 LYS HB2 H 1 2.07 . . 2 . . . . . . . . 6302 1 225 . 1 1 31 31 LYS HB3 H 1 1.84 . . 2 . . . . . . . . 6302 1 226 . 1 1 31 31 LYS HG2 H 1 1.67 . . 1 . . . . . . . . 6302 1 227 . 1 1 31 31 LYS HG3 H 1 1.67 . . 1 . . . . . . . . 6302 1 228 . 1 1 31 31 LYS HD2 H 1 1.76 . . 1 . . . . . . . . 6302 1 229 . 1 1 31 31 LYS HD3 H 1 1.76 . . 1 . . . . . . . . 6302 1 230 . 1 1 31 31 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 6302 1 231 . 1 1 31 31 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 6302 1 232 . 1 1 32 32 SER H H 1 7.95 . . 1 . . . . . . . . 6302 1 233 . 1 1 32 32 SER HA H 1 3.96 . . 1 . . . . . . . . 6302 1 234 . 1 1 32 32 SER HB2 H 1 4.13 . . 1 . . . . . . . . 6302 1 235 . 1 1 32 32 SER HB3 H 1 4.13 . . 1 . . . . . . . . 6302 1 236 . 1 1 33 33 VAL H H 1 7.31 . . 1 . . . . . . . . 6302 1 237 . 1 1 33 33 VAL HA H 1 3.41 . . 1 . . . . . . . . 6302 1 238 . 1 1 33 33 VAL HB H 1 2.05 . . 1 . . . . . . . . 6302 1 239 . 1 1 33 33 VAL HG11 H 1 0.89 . . 2 . . . . . . . . 6302 1 240 . 1 1 33 33 VAL HG12 H 1 0.89 . . 2 . . . . . . . . 6302 1 241 . 1 1 33 33 VAL HG13 H 1 0.89 . . 2 . . . . . . . . 6302 1 242 . 1 1 33 33 VAL HG21 H 1 0.72 . . 2 . . . . . . . . 6302 1 243 . 1 1 33 33 VAL HG22 H 1 0.72 . . 2 . . . . . . . . 6302 1 244 . 1 1 33 33 VAL HG23 H 1 0.72 . . 2 . . . . . . . . 6302 1 245 . 1 1 34 34 LEU H H 1 7.88 . . 1 . . . . . . . . 6302 1 246 . 1 1 34 34 LEU HA H 1 3.96 . . 1 . . . . . . . . 6302 1 247 . 1 1 34 34 LEU HB2 H 1 1.99 . . 1 . . . . . . . . 6302 1 248 . 1 1 34 34 LEU HB3 H 1 1.99 . . 1 . . . . . . . . 6302 1 249 . 1 1 34 34 LEU HG H 1 1.41 . . 1 . . . . . . . . 6302 1 250 . 1 1 34 34 LEU HD11 H 1 0.96 . . 1 . . . . . . . . 6302 1 251 . 1 1 34 34 LEU HD12 H 1 0.96 . . 1 . . . . . . . . 6302 1 252 . 1 1 34 34 LEU HD13 H 1 0.96 . . 1 . . . . . . . . 6302 1 253 . 1 1 34 34 LEU HD21 H 1 0.96 . . 1 . . . . . . . . 6302 1 254 . 1 1 34 34 LEU HD22 H 1 0.96 . . 1 . . . . . . . . 6302 1 255 . 1 1 34 34 LEU HD23 H 1 0.96 . . 1 . . . . . . . . 6302 1 256 . 1 1 35 35 GLN H H 1 8.39 . . 1 . . . . . . . . 6302 1 257 . 1 1 35 35 GLN HA H 1 3.88 . . 1 . . . . . . . . 6302 1 258 . 1 1 35 35 GLN HB2 H 1 2.25 . . 2 . . . . . . . . 6302 1 259 . 1 1 35 35 GLN HB3 H 1 2.00 . . 2 . . . . . . . . 6302 1 260 . 1 1 35 35 GLN HG2 H 1 2.49 . . 1 . . . . . . . . 6302 1 261 . 1 1 35 35 GLN HG3 H 1 2.49 . . 1 . . . . . . . . 6302 1 262 . 1 1 35 35 GLN HE21 H 1 7.67 . . 2 . . . . . . . . 6302 1 263 . 1 1 35 35 GLN HE22 H 1 6.82 . . 2 . . . . . . . . 6302 1 264 . 1 1 36 36 LYS H H 1 7.67 . . 1 . . . . . . . . 6302 1 265 . 1 1 36 36 LYS HA H 1 4.01 . . 1 . . . . . . . . 6302 1 266 . 1 1 36 36 LYS HB2 H 1 2.00 . . 1 . . . . . . . . 6302 1 267 . 1 1 36 36 LYS HB3 H 1 2.00 . . 1 . . . . . . . . 6302 1 268 . 1 1 36 36 LYS HG2 H 1 1.85 . . 1 . . . . . . . . 6302 1 269 . 1 1 36 36 LYS HG3 H 1 1.85 . . 1 . . . . . . . . 6302 1 270 . 1 1 36 36 LYS HD2 H 1 1.44 . . 1 . . . . . . . . 6302 1 271 . 1 1 36 36 LYS HD3 H 1 1.44 . . 1 . . . . . . . . 6302 1 272 . 1 1 36 36 LYS HE2 H 1 3.39 . . 1 . . . . . . . . 6302 1 273 . 1 1 36 36 LYS HE3 H 1 3.39 . . 1 . . . . . . . . 6302 1 274 . 1 1 37 37 ILE H H 1 8.06 . . 1 . . . . . . . . 6302 1 275 . 1 1 37 37 ILE HA H 1 2.94 . . 1 . . . . . . . . 6302 1 276 . 1 1 37 37 ILE HB H 1 1.04 . . 1 . . . . . . . . 6302 1 277 . 1 1 37 37 ILE HG21 H 1 -0.61 . . 1 . . . . . . . . 6302 1 278 . 1 1 37 37 ILE HG22 H 1 -0.61 . . 1 . . . . . . . . 6302 1 279 . 1 1 37 37 ILE HG23 H 1 -0.61 . . 1 . . . . . . . . 6302 1 280 . 1 1 37 37 ILE HG12 H 1 0.95 . . 1 . . . . . . . . 6302 1 281 . 1 1 37 37 ILE HG13 H 1 0.95 . . 1 . . . . . . . . 6302 1 282 . 1 1 37 37 ILE HD11 H 1 -0.61 . . 1 . . . . . . . . 6302 1 283 . 1 1 37 37 ILE HD12 H 1 -0.61 . . 1 . . . . . . . . 6302 1 284 . 1 1 37 37 ILE HD13 H 1 -0.61 . . 1 . . . . . . . . 6302 1 285 . 1 1 38 38 LEU H H 1 7.96 . . 1 . . . . . . . . 6302 1 286 . 1 1 38 38 LEU HA H 1 3.52 . . 1 . . . . . . . . 6302 1 287 . 1 1 38 38 LEU HB2 H 1 2.04 . . 1 . . . . . . . . 6302 1 288 . 1 1 38 38 LEU HB3 H 1 2.04 . . 1 . . . . . . . . 6302 1 289 . 1 1 38 38 LEU HG H 1 1.48 . . 1 . . . . . . . . 6302 1 290 . 1 1 38 38 LEU HD11 H 1 0.98 . . 1 . . . . . . . . 6302 1 291 . 1 1 38 38 LEU HD12 H 1 0.98 . . 1 . . . . . . . . 6302 1 292 . 1 1 38 38 LEU HD13 H 1 0.98 . . 1 . . . . . . . . 6302 1 293 . 1 1 38 38 LEU HD21 H 1 0.98 . . 1 . . . . . . . . 6302 1 294 . 1 1 38 38 LEU HD22 H 1 0.98 . . 1 . . . . . . . . 6302 1 295 . 1 1 38 38 LEU HD23 H 1 0.98 . . 1 . . . . . . . . 6302 1 296 . 1 1 39 39 GLU H H 1 7.59 . . 1 . . . . . . . . 6302 1 297 . 1 1 39 39 GLU HA H 1 3.93 . . 1 . . . . . . . . 6302 1 298 . 1 1 39 39 GLU HB2 H 1 2.26 . . 2 . . . . . . . . 6302 1 299 . 1 1 39 39 GLU HB3 H 1 2.08 . . 2 . . . . . . . . 6302 1 300 . 1 1 39 39 GLU HG2 H 1 2.54 . . 1 . . . . . . . . 6302 1 301 . 1 1 39 39 GLU HG3 H 1 2.54 . . 1 . . . . . . . . 6302 1 302 . 1 1 40 40 ASP H H 1 7.61 . . 1 . . . . . . . . 6302 1 303 . 1 1 40 40 ASP HA H 1 4.15 . . 1 . . . . . . . . 6302 1 304 . 1 1 40 40 ASP HB2 H 1 3.17 . . 2 . . . . . . . . 6302 1 305 . 1 1 40 40 ASP HB3 H 1 2.12 . . 2 . . . . . . . . 6302 1 306 . 1 1 41 41 GLU H H 1 8.29 . . 1 . . . . . . . . 6302 1 307 . 1 1 41 41 GLU HA H 1 4.43 . . 1 . . . . . . . . 6302 1 308 . 1 1 41 41 GLU HB2 H 1 1.73 . . 1 . . . . . . . . 6302 1 309 . 1 1 41 41 GLU HB3 H 1 1.73 . . 1 . . . . . . . . 6302 1 310 . 1 1 41 41 GLU HG2 H 1 2.73 . . 1 . . . . . . . . 6302 1 311 . 1 1 41 41 GLU HG3 H 1 2.73 . . 1 . . . . . . . . 6302 1 312 . 1 1 42 42 GLU H H 1 7.93 . . 1 . . . . . . . . 6302 1 313 . 1 1 42 42 GLU HA H 1 3.92 . . 1 . . . . . . . . 6302 1 314 . 1 1 42 42 GLU HB2 H 1 2.12 . . 2 . . . . . . . . 6302 1 315 . 1 1 42 42 GLU HB3 H 1 1.99 . . 2 . . . . . . . . 6302 1 316 . 1 1 42 42 GLU HG2 H 1 2.38 . . 1 . . . . . . . . 6302 1 317 . 1 1 42 42 GLU HG3 H 1 2.38 . . 1 . . . . . . . . 6302 1 318 . 1 1 43 43 LYS H H 1 7.31 . . 1 . . . . . . . . 6302 1 319 . 1 1 43 43 LYS HA H 1 3.75 . . 1 . . . . . . . . 6302 1 320 . 1 1 43 43 LYS HB2 H 1 1.63 . . 2 . . . . . . . . 6302 1 321 . 1 1 43 43 LYS HB3 H 1 1.38 . . 2 . . . . . . . . 6302 1 322 . 1 1 43 43 LYS HG2 H 1 1.98 . . 1 . . . . . . . . 6302 1 323 . 1 1 43 43 LYS HG3 H 1 1.98 . . 1 . . . . . . . . 6302 1 324 . 1 1 43 43 LYS HD2 H 1 0.74 . . 1 . . . . . . . . 6302 1 325 . 1 1 43 43 LYS HD3 H 1 0.74 . . 1 . . . . . . . . 6302 1 326 . 1 1 44 44 HIS H H 1 8.19 . . 1 . . . . . . . . 6302 1 327 . 1 1 44 44 HIS HA H 1 4.13 . . 1 . . . . . . . . 6302 1 328 . 1 1 44 44 HIS HB2 H 1 3.56 . . 2 . . . . . . . . 6302 1 329 . 1 1 44 44 HIS HB3 H 1 3.11 . . 2 . . . . . . . . 6302 1 330 . 1 1 44 44 HIS HD2 H 1 6.26 . . 1 . . . . . . . . 6302 1 331 . 1 1 44 44 HIS HE1 H 1 7.43 . . 1 . . . . . . . . 6302 1 332 . 1 1 44 44 HIS HE2 H 1 15.00 . . 1 . . . . . . . . 6302 1 333 . 1 1 45 45 ILE H H 1 7.94 . . 1 . . . . . . . . 6302 1 334 . 1 1 45 45 ILE HA H 1 3.69 . . 1 . . . . . . . . 6302 1 335 . 1 1 45 45 ILE HB H 1 1.75 . . 1 . . . . . . . . 6302 1 336 . 1 1 45 45 ILE HG21 H 1 0.97 . . 1 . . . . . . . . 6302 1 337 . 1 1 45 45 ILE HG22 H 1 0.97 . . 1 . . . . . . . . 6302 1 338 . 1 1 45 45 ILE HG23 H 1 0.97 . . 1 . . . . . . . . 6302 1 339 . 1 1 45 45 ILE HG12 H 1 0.67 . . 1 . . . . . . . . 6302 1 340 . 1 1 45 45 ILE HG13 H 1 0.67 . . 1 . . . . . . . . 6302 1 341 . 1 1 45 45 ILE HD11 H 1 0.97 . . 1 . . . . . . . . 6302 1 342 . 1 1 45 45 ILE HD12 H 1 0.97 . . 1 . . . . . . . . 6302 1 343 . 1 1 45 45 ILE HD13 H 1 0.97 . . 1 . . . . . . . . 6302 1 344 . 1 1 46 46 GLU H H 1 7.47 . . 1 . . . . . . . . 6302 1 345 . 1 1 46 46 GLU HA H 1 4.13 . . 1 . . . . . . . . 6302 1 346 . 1 1 46 46 GLU HB2 H 1 2.26 . . 2 . . . . . . . . 6302 1 347 . 1 1 46 46 GLU HB3 H 1 2.06 . . 2 . . . . . . . . 6302 1 348 . 1 1 46 46 GLU HG2 H 1 2.22 . . 1 . . . . . . . . 6302 1 349 . 1 1 46 46 GLU HG3 H 1 2.22 . . 1 . . . . . . . . 6302 1 350 . 1 1 47 47 TRP H H 1 8.98 . . 1 . . . . . . . . 6302 1 351 . 1 1 47 47 TRP HA H 1 4.74 . . 1 . . . . . . . . 6302 1 352 . 1 1 47 47 TRP HB2 H 1 3.61 . . 2 . . . . . . . . 6302 1 353 . 1 1 47 47 TRP HB3 H 1 3.16 . . 2 . . . . . . . . 6302 1 354 . 1 1 47 47 TRP HD1 H 1 7.22 . . 1 . . . . . . . . 6302 1 355 . 1 1 47 47 TRP HE3 H 1 7.43 . . 1 . . . . . . . . 6302 1 356 . 1 1 47 47 TRP HE1 H 1 10.27 . . 1 . . . . . . . . 6302 1 357 . 1 1 47 47 TRP HZ3 H 1 6.85 . . 1 . . . . . . . . 6302 1 358 . 1 1 47 47 TRP HZ2 H 1 7.60 . . 1 . . . . . . . . 6302 1 359 . 1 1 47 47 TRP HH2 H 1 7.29 . . 1 . . . . . . . . 6302 1 360 . 1 1 48 48 LEU H H 1 9.07 . . 1 . . . . . . . . 6302 1 361 . 1 1 48 48 LEU HA H 1 4.15 . . 1 . . . . . . . . 6302 1 362 . 1 1 48 48 LEU HB2 H 1 2.40 . . 2 . . . . . . . . 6302 1 363 . 1 1 48 48 LEU HB3 H 1 2.29 . . 2 . . . . . . . . 6302 1 364 . 1 1 48 48 LEU HG H 1 1.51 . . 1 . . . . . . . . 6302 1 365 . 1 1 48 48 LEU HD11 H 1 1.10 . . 2 . . . . . . . . 6302 1 366 . 1 1 48 48 LEU HD12 H 1 1.10 . . 2 . . . . . . . . 6302 1 367 . 1 1 48 48 LEU HD13 H 1 1.10 . . 2 . . . . . . . . 6302 1 368 . 1 1 48 48 LEU HD21 H 1 0.98 . . 2 . . . . . . . . 6302 1 369 . 1 1 48 48 LEU HD22 H 1 0.98 . . 2 . . . . . . . . 6302 1 370 . 1 1 48 48 LEU HD23 H 1 0.98 . . 2 . . . . . . . . 6302 1 371 . 1 1 49 49 GLU H H 1 8.25 . . 1 . . . . . . . . 6302 1 372 . 1 1 49 49 GLU HA H 1 4.10 . . 1 . . . . . . . . 6302 1 373 . 1 1 49 49 GLU HB2 H 1 2.44 . . 2 . . . . . . . . 6302 1 374 . 1 1 49 49 GLU HB3 H 1 2.18 . . 2 . . . . . . . . 6302 1 375 . 1 1 49 49 GLU HG2 H 1 2.87 . . 1 . . . . . . . . 6302 1 376 . 1 1 49 49 GLU HG3 H 1 2.87 . . 1 . . . . . . . . 6302 1 377 . 1 1 50 50 THR H H 1 7.90 . . 1 . . . . . . . . 6302 1 378 . 1 1 50 50 THR HA H 1 4.37 . . 1 . . . . . . . . 6302 1 379 . 1 1 50 50 THR HB H 1 4.50 . . 1 . . . . . . . . 6302 1 380 . 1 1 50 50 THR HG21 H 1 1.44 . . 1 . . . . . . . . 6302 1 381 . 1 1 50 50 THR HG22 H 1 1.44 . . 1 . . . . . . . . 6302 1 382 . 1 1 50 50 THR HG23 H 1 1.44 . . 1 . . . . . . . . 6302 1 383 . 1 1 51 51 ILE H H 1 7.58 . . 1 . . . . . . . . 6302 1 384 . 1 1 51 51 ILE HA H 1 4.43 . . 1 . . . . . . . . 6302 1 385 . 1 1 51 51 ILE HB H 1 2.12 . . 1 . . . . . . . . 6302 1 386 . 1 1 51 51 ILE HG21 H 1 0.91 . . 1 . . . . . . . . 6302 1 387 . 1 1 51 51 ILE HG22 H 1 0.91 . . 1 . . . . . . . . 6302 1 388 . 1 1 51 51 ILE HG23 H 1 0.91 . . 1 . . . . . . . . 6302 1 389 . 1 1 51 51 ILE HG12 H 1 1.60 . . 1 . . . . . . . . 6302 1 390 . 1 1 51 51 ILE HG13 H 1 1.60 . . 1 . . . . . . . . 6302 1 391 . 1 1 51 51 ILE HD11 H 1 0.91 . . 1 . . . . . . . . 6302 1 392 . 1 1 51 51 ILE HD12 H 1 0.91 . . 1 . . . . . . . . 6302 1 393 . 1 1 51 51 ILE HD13 H 1 0.91 . . 1 . . . . . . . . 6302 1 394 . 1 1 52 52 ASN H H 1 7.89 . . 1 . . . . . . . . 6302 1 395 . 1 1 52 52 ASN HA H 1 4.79 . . 1 . . . . . . . . 6302 1 396 . 1 1 52 52 ASN HB2 H 1 2.87 . . 2 . . . . . . . . 6302 1 397 . 1 1 52 52 ASN HB3 H 1 2.77 . . 2 . . . . . . . . 6302 1 398 . 1 1 52 52 ASN HD21 H 1 7.58 . . 2 . . . . . . . . 6302 1 399 . 1 1 52 52 ASN HD22 H 1 6.66 . . 2 . . . . . . . . 6302 1 400 . 1 1 53 53 GLY H H 1 7.82 . . 1 . . . . . . . . 6302 1 401 . 1 1 53 53 GLY HA2 H 1 3.79 . . 1 . . . . . . . . 6302 1 402 . 1 1 53 53 GLY HA3 H 1 3.79 . . 1 . . . . . . . . 6302 1 stop_ save_