data_34240 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34240 _Entry.Title ; Protein environment affects the water-tryptophan binding mode. Molecular dynamics simulations of Engrailed homeodomain mutants ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-02 _Entry.Accession_date 2018-03-02 _Entry.Last_release_date 2019-03-25 _Entry.Original_release_date 2019-03-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34240 stop_ 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 Z. Trosanova Z. . . . 34240 2 M. Zachrdla M. . . . 34240 3 S. Jansen S. . . . 34240 4 P. Srb P. . . . 34240 5 L. Zidek L. . . . 34240 6 J. Kozelka J. . . . 34240 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34240 'DNA binding protein' . 34240 'Engrailed Homeodomain' . 34240 'K52E mutation' . 34240 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34240 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 466 34240 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 . . 2019-03-28 . original BMRB . 34240 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6FVC . 34240 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34240 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1039/c7cp08623g _Citation.PubMed_ID 29696277 _Citation.Full_citation . _Citation.Title ; Protein environment affects the water-tryptophan binding mode. MD, QM/MM, and NMR studies of engrailed homeodomain mutants. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Phys. Chem. Chem. Phys.' _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1463-9084 _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 12664 _Citation.Page_last 12677 _Citation.Year 2018 _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 N. Spackova N. . . . 34240 1 2 Z. Trosanova Z. . . . 34240 1 3 F. Sebesta F. . . . 34240 1 4 S. Jansen S. . . . 34240 1 5 J. Burda J. V. . . 34240 1 6 P. Srb P. . . . 34240 1 7 M. Zachrdla M. . . . 34240 1 8 L. Zidek L. . . . 34240 1 9 J. Kozelka J. . . . 34240 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34240 _Assembly.ID 1 _Assembly.Name 'Segmentation polarity homeobox protein engrailed' _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 . . . . . . 34240 1 2 entity_2 2 $entity_HOH B A no . . . . . . 34240 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34240 _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 ; GAMEKRPRTAFSSEQLARLK REFNENRYLTERRRQQLSSE LGLNEAQIKIWFQNERAKIK KSGS ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation K52E _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7626.657 _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 . GLY . 34240 1 2 . ALA . 34240 1 3 . MET . 34240 1 4 . GLU . 34240 1 5 . LYS . 34240 1 6 . ARG . 34240 1 7 . PRO . 34240 1 8 . ARG . 34240 1 9 . THR . 34240 1 10 . ALA . 34240 1 11 . PHE . 34240 1 12 . SER . 34240 1 13 . SER . 34240 1 14 . GLU . 34240 1 15 . GLN . 34240 1 16 . LEU . 34240 1 17 . ALA . 34240 1 18 . ARG . 34240 1 19 . LEU . 34240 1 20 . LYS . 34240 1 21 . ARG . 34240 1 22 . GLU . 34240 1 23 . PHE . 34240 1 24 . ASN . 34240 1 25 . GLU . 34240 1 26 . ASN . 34240 1 27 . ARG . 34240 1 28 . TYR . 34240 1 29 . LEU . 34240 1 30 . THR . 34240 1 31 . GLU . 34240 1 32 . ARG . 34240 1 33 . ARG . 34240 1 34 . ARG . 34240 1 35 . GLN . 34240 1 36 . GLN . 34240 1 37 . LEU . 34240 1 38 . SER . 34240 1 39 . SER . 34240 1 40 . GLU . 34240 1 41 . LEU . 34240 1 42 . GLY . 34240 1 43 . LEU . 34240 1 44 . ASN . 34240 1 45 . GLU . 34240 1 46 . ALA . 34240 1 47 . GLN . 34240 1 48 . ILE . 34240 1 49 . LYS . 34240 1 50 . ILE . 34240 1 51 . TRP . 34240 1 52 . PHE . 34240 1 53 . GLN . 34240 1 54 . ASN . 34240 1 55 . GLU . 34240 1 56 . ARG . 34240 1 57 . ALA . 34240 1 58 . LYS . 34240 1 59 . ILE . 34240 1 60 . LYS . 34240 1 61 . LYS . 34240 1 62 . SER . 34240 1 63 . GLY . 34240 1 64 . SER . 34240 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34240 1 . ALA 2 2 34240 1 . MET 3 3 34240 1 . GLU 4 4 34240 1 . LYS 5 5 34240 1 . ARG 6 6 34240 1 . PRO 7 7 34240 1 . ARG 8 8 34240 1 . THR 9 9 34240 1 . ALA 10 10 34240 1 . PHE 11 11 34240 1 . SER 12 12 34240 1 . SER 13 13 34240 1 . GLU 14 14 34240 1 . GLN 15 15 34240 1 . LEU 16 16 34240 1 . ALA 17 17 34240 1 . ARG 18 18 34240 1 . LEU 19 19 34240 1 . LYS 20 20 34240 1 . ARG 21 21 34240 1 . GLU 22 22 34240 1 . PHE 23 23 34240 1 . ASN 24 24 34240 1 . GLU 25 25 34240 1 . ASN 26 26 34240 1 . ARG 27 27 34240 1 . TYR 28 28 34240 1 . LEU 29 29 34240 1 . THR 30 30 34240 1 . GLU 31 31 34240 1 . ARG 32 32 34240 1 . ARG 33 33 34240 1 . ARG 34 34 34240 1 . GLN 35 35 34240 1 . GLN 36 36 34240 1 . LEU 37 37 34240 1 . SER 38 38 34240 1 . SER 39 39 34240 1 . GLU 40 40 34240 1 . LEU 41 41 34240 1 . GLY 42 42 34240 1 . LEU 43 43 34240 1 . ASN 44 44 34240 1 . GLU 45 45 34240 1 . ALA 46 46 34240 1 . GLN 47 47 34240 1 . ILE 48 48 34240 1 . LYS 49 49 34240 1 . ILE 50 50 34240 1 . TRP 51 51 34240 1 . PHE 52 52 34240 1 . GLN 53 53 34240 1 . ASN 54 54 34240 1 . GLU 55 55 34240 1 . ARG 56 56 34240 1 . ALA 57 57 34240 1 . LYS 58 58 34240 1 . ILE 59 59 34240 1 . LYS 60 60 34240 1 . LYS 61 61 34240 1 . SER 62 62 34240 1 . GLY 63 63 34240 1 . SER 64 64 34240 1 stop_ save_ save_entity_HOH _Entity.Sf_category entity _Entity.Sf_framecode entity_HOH _Entity.Entry_ID 34240 _Entity.ID 2 _Entity.BMRB_code HOH _Entity.Name entity_HOH _Entity.Type water _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 HOH _Entity.Nonpolymer_comp_label $chem_comp_HOH _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 18.015 _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 WATER BMRB 34240 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID WATER BMRB 34240 2 HOH 'Three letter code' 34240 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 HOH $chem_comp_HOH 34240 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 34240 _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 . 7227 organism . 'Drosophila melanogaster' 'Fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . 'en, CG9015' . 34240 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 34240 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . plasmid . . pETM11 . . . 34240 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HOH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HOH _Chem_comp.Entry_ID 34240 _Chem_comp.ID HOH _Chem_comp.Provenance PDB _Chem_comp.Name WATER _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HOH _Chem_comp.PDB_code HOH _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 MTO _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HOH _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/H2O/h1H2 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 O' _Chem_comp.Formula_weight 18.015 _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 1NHE _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/H2O/h1H2 InChI InChI 1.03 34240 HOH O SMILES ACDLabs 10.04 34240 HOH O SMILES CACTVS 3.341 34240 HOH O SMILES 'OpenEye OEToolkits' 1.5.0 34240 HOH O SMILES_CANONICAL CACTVS 3.341 34240 HOH O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34240 HOH XLYOFNOQVPJJNP-UHFFFAOYSA-N InChIKey InChI 1.03 34240 HOH 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 oxidane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34240 HOH water 'SYSTEMATIC NAME' ACDLabs 10.04 34240 HOH 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 O O O O . O . . N 0 . . . 1 no no . . . . -23.107 . 18.401 . -21.626 . -0.064 0.000 0.000 1 . 34240 HOH H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -22.157 . 18.401 . -21.626 . 0.512 0.000 -0.776 2 . 34240 HOH H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -23.424 . 18.401 . -20.730 . 0.512 0.000 0.776 3 . 34240 HOH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O H1 no N 1 . 34240 HOH 2 . SING O H2 no N 2 . 34240 HOH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34240 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM EnHD_K52E, 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 EnHD_K52E 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34240 1 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 34240 _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' 150 . mM 34240 1 pH 5.7 . pH 34240 1 pressure 1 . atm 34240 1 temperature 298 . K 34240 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34240 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34240 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34240 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34240 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34240 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34240 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34240 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34240 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34240 3 'peak picking' 34240 3 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 34240 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 34240 _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 AvanceIII . 850 . . . 34240 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 34240 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34240 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 34240 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 external indirect 1.0 'separate tube (no insert) not similar to the experimental sample tube' . . . . 34240 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 34240 _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-1H NOESY' . . . 34240 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.Ambiguity_set_ID _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 ALA H H 1 8.484 0.007 . 1 . . . . A 2 ALA H . 34240 1 2 . 1 1 2 2 ALA HA H 1 4.227 0.013 . 1 . . . . A 2 ALA HA . 34240 1 3 . 1 1 2 2 ALA HB1 H 1 1.306 0.001 . 1 . . . . A 2 ALA HB1 . 34240 1 4 . 1 1 2 2 ALA HB2 H 1 1.306 0.001 . 1 . . . . A 2 ALA HB2 . 34240 1 5 . 1 1 2 2 ALA HB3 H 1 1.306 0.001 . 1 . . . . A 2 ALA HB3 . 34240 1 6 . 1 1 3 3 MET H H 1 8.491 0.010 . 1 . . . . A 3 MET H . 34240 1 7 . 1 1 3 3 MET HA H 1 4.345 0.001 . 1 . . . . A 3 MET HA . 34240 1 8 . 1 1 3 3 MET HB2 H 1 1.948 0.005 . 2 . . . . A 3 MET HB2 . 34240 1 9 . 1 1 3 3 MET HB3 H 1 1.987 0.010 . 2 . . . . A 3 MET HB3 . 34240 1 10 . 1 1 3 3 MET HG2 H 1 2.468 0.005 . 1 . . . . A 3 MET HG2 . 34240 1 11 . 1 1 3 3 MET HG3 H 1 2.542 0.010 . 1 . . . . A 3 MET HG3 . 34240 1 12 . 1 1 4 4 GLU H H 1 8.351 0.008 . 1 . . . . A 4 GLU H . 34240 1 13 . 1 1 4 4 GLU HA H 1 4.164 0.008 . 1 . . . . A 4 GLU HA . 34240 1 14 . 1 1 4 4 GLU HB2 H 1 1.859 0.002 . 1 . . . . A 4 GLU HB2 . 34240 1 15 . 1 1 4 4 GLU HB3 H 1 1.931 0.010 . 1 . . . . A 4 GLU HB3 . 34240 1 16 . 1 1 4 4 GLU HG2 H 1 2.160 0.001 . 1 . . . . A 4 GLU HG2 . 34240 1 17 . 1 1 4 4 GLU HG3 H 1 2.160 0.001 . 1 . . . . A 4 GLU HG3 . 34240 1 18 . 1 1 5 5 LYS H H 1 8.342 0.009 . 1 . . . . A 5 LYS H . 34240 1 19 . 1 1 5 5 LYS HA H 1 4.213 0.005 . 1 . . . . A 5 LYS HA . 34240 1 20 . 1 1 5 5 LYS HB2 H 1 1.636 0.012 . 2 . . . . A 5 LYS HB2 . 34240 1 21 . 1 1 5 5 LYS HB3 H 1 1.727 0.012 . 2 . . . . A 5 LYS HB3 . 34240 1 22 . 1 1 5 5 LYS HG2 H 1 1.304 0.014 . 2 . . . . A 5 LYS HG2 . 34240 1 23 . 1 1 5 5 LYS HG3 H 1 1.368 0.015 . 2 . . . . A 5 LYS HG3 . 34240 1 24 . 1 1 5 5 LYS HD2 H 1 1.582 0.013 . 1 . . . . A 5 LYS HD2 . 34240 1 25 . 1 1 5 5 LYS HD3 H 1 1.582 0.013 . 1 . . . . A 5 LYS HD3 . 34240 1 26 . 1 1 5 5 LYS HE2 H 1 2.900 0.020 . 1 . . . . A 5 LYS HE2 . 34240 1 27 . 1 1 5 5 LYS HE3 H 1 2.900 0.020 . 1 . . . . A 5 LYS HE3 . 34240 1 28 . 1 1 6 6 ARG H H 1 8.285 0.010 . 1 . . . . A 6 ARG H . 34240 1 29 . 1 1 6 6 ARG HA H 1 4.539 0.001 . 1 . . . . A 6 ARG HA . 34240 1 30 . 1 1 6 6 ARG HB2 H 1 1.632 0.013 . 2 . . . . A 6 ARG HB2 . 34240 1 31 . 1 1 6 6 ARG HB3 H 1 1.746 0.011 . 2 . . . . A 6 ARG HB3 . 34240 1 32 . 1 1 6 6 ARG HG2 H 1 1.568 0.012 . 2 . . . . A 6 ARG HG2 . 34240 1 33 . 1 1 6 6 ARG HG3 H 1 1.568 0.012 . 2 . . . . A 6 ARG HG3 . 34240 1 34 . 1 1 6 6 ARG HD2 H 1 3.118 0.013 . 1 . . . . A 6 ARG HD2 . 34240 1 35 . 1 1 6 6 ARG HD3 H 1 3.118 0.013 . 1 . . . . A 6 ARG HD3 . 34240 1 36 . 1 1 6 6 ARG HE H 1 7.205 0.016 . 1 . . . . A 6 ARG HE . 34240 1 37 . 1 1 7 7 PRO HA H 1 4.341 0.010 . 1 . . . . A 7 PRO HA . 34240 1 38 . 1 1 7 7 PRO HB2 H 1 1.799 0.001 . 1 . . . . A 7 PRO HB2 . 34240 1 39 . 1 1 7 7 PRO HB3 H 1 2.211 0.004 . 1 . . . . A 7 PRO HB3 . 34240 1 40 . 1 1 7 7 PRO HG2 H 1 1.923 0.006 . 1 . . . . A 7 PRO HG2 . 34240 1 41 . 1 1 7 7 PRO HG3 H 1 1.951 0.000 . 1 . . . . A 7 PRO HG3 . 34240 1 42 . 1 1 7 7 PRO HD2 H 1 3.531 0.010 . 1 . . . . A 7 PRO HD2 . 34240 1 43 . 1 1 7 7 PRO HD3 H 1 3.727 0.011 . 1 . . . . A 7 PRO HD3 . 34240 1 44 . 1 1 8 8 ARG H H 1 8.524 0.001 . 1 . . . . A 8 ARG H . 34240 1 45 . 1 1 8 8 ARG HA H 1 4.265 0.010 . 1 . . . . A 8 ARG HA . 34240 1 46 . 1 1 8 8 ARG HB2 H 1 1.702 0.006 . 2 . . . . A 8 ARG HB2 . 34240 1 47 . 1 1 8 8 ARG HB3 H 1 1.771 0.012 . 2 . . . . A 8 ARG HB3 . 34240 1 48 . 1 1 8 8 ARG HG2 H 1 1.548 0.002 . 2 . . . . A 8 ARG HG2 . 34240 1 49 . 1 1 8 8 ARG HG3 H 1 1.615 0.005 . 2 . . . . A 8 ARG HG3 . 34240 1 50 . 1 1 8 8 ARG HD2 H 1 3.124 0.001 . 1 . . . . A 8 ARG HD2 . 34240 1 51 . 1 1 8 8 ARG HD3 H 1 3.124 0.001 . 1 . . . . A 8 ARG HD3 . 34240 1 52 . 1 1 9 9 THR H H 1 8.133 0.008 . 1 . . . . A 9 THR H . 34240 1 53 . 1 1 9 9 THR HA H 1 4.157 0.005 . 1 . . . . A 9 THR HA . 34240 1 54 . 1 1 9 9 THR HB H 1 3.986 0.007 . 1 . . . . A 9 THR HB . 34240 1 55 . 1 1 9 9 THR HG21 H 1 1.028 0.010 . 1 . . . . A 9 THR HG21 . 34240 1 56 . 1 1 9 9 THR HG22 H 1 1.028 0.010 . 1 . . . . A 9 THR HG22 . 34240 1 57 . 1 1 9 9 THR HG23 H 1 1.028 0.010 . 1 . . . . A 9 THR HG23 . 34240 1 58 . 1 1 10 10 ALA H H 1 8.123 0.011 . 1 . . . . A 10 ALA H . 34240 1 59 . 1 1 10 10 ALA HA H 1 4.211 0.007 . 1 . . . . A 10 ALA HA . 34240 1 60 . 1 1 10 10 ALA HB1 H 1 1.161 0.008 . 1 . . . . A 10 ALA HB1 . 34240 1 61 . 1 1 10 10 ALA HB2 H 1 1.161 0.008 . 1 . . . . A 10 ALA HB2 . 34240 1 62 . 1 1 10 10 ALA HB3 H 1 1.161 0.008 . 1 . . . . A 10 ALA HB3 . 34240 1 63 . 1 1 11 11 PHE H H 1 8.015 0.011 . 1 . . . . A 11 PHE H . 34240 1 64 . 1 1 11 11 PHE HA H 1 4.908 0.002 . 1 . . . . A 11 PHE HA . 34240 1 65 . 1 1 11 11 PHE HB2 H 1 2.729 0.005 . 2 . . . . A 11 PHE HB2 . 34240 1 66 . 1 1 11 11 PHE HB3 H 1 3.130 0.008 . 2 . . . . A 11 PHE HB3 . 34240 1 67 . 1 1 11 11 PHE HD1 H 1 6.927 0.001 . 3 . . . . A 11 PHE HD1 . 34240 1 68 . 1 1 11 11 PHE HD2 H 1 6.927 0.001 . 3 . . . . A 11 PHE HD2 . 34240 1 69 . 1 1 11 11 PHE HE1 H 1 7.072 0.007 . 3 . . . . A 11 PHE HE1 . 34240 1 70 . 1 1 11 11 PHE HE2 H 1 7.072 0.007 . 3 . . . . A 11 PHE HE2 . 34240 1 71 . 1 1 11 11 PHE HZ H 1 7.137 0.012 . 1 . . . . A 11 PHE HZ . 34240 1 72 . 1 1 12 12 SER H H 1 9.167 0.001 . 1 . . . . A 12 SER H . 34240 1 73 . 1 1 12 12 SER HA H 1 4.534 0.007 . 1 . . . . A 12 SER HA . 34240 1 74 . 1 1 12 12 SER HB2 H 1 3.896 0.008 . 2 . . . . A 12 SER HB2 . 34240 1 75 . 1 1 12 12 SER HB3 H 1 4.396 0.006 . 2 . . . . A 12 SER HB3 . 34240 1 76 . 1 1 13 13 SER H H 1 9.167 0.001 . 1 . . . . A 13 SER H . 34240 1 77 . 1 1 13 13 SER HA H 1 4.067 0.006 . 1 . . . . A 13 SER HA . 34240 1 78 . 1 1 13 13 SER HB2 H 1 3.858 0.007 . 2 . . . . A 13 SER HB2 . 34240 1 79 . 1 1 14 14 GLU H H 1 8.712 0.001 . 1 . . . . A 14 GLU H . 34240 1 80 . 1 1 14 14 GLU HA H 1 4.031 0.001 . 1 . . . . A 14 GLU HA . 34240 1 81 . 1 1 14 14 GLU HB2 H 1 1.834 0.005 . 1 . . . . A 14 GLU HB2 . 34240 1 82 . 1 1 14 14 GLU HB3 H 1 1.953 0.004 . 1 . . . . A 14 GLU HB3 . 34240 1 83 . 1 1 14 14 GLU HG2 H 1 2.195 0.004 . 1 . . . . A 14 GLU HG2 . 34240 1 84 . 1 1 14 14 GLU HG3 H 1 2.255 0.002 . 1 . . . . A 14 GLU HG3 . 34240 1 85 . 1 1 15 15 GLN H H 1 7.792 0.004 . 1 . . . . A 15 GLN H . 34240 1 86 . 1 1 15 15 GLN HA H 1 3.723 0.011 . 1 . . . . A 15 GLN HA . 34240 1 87 . 1 1 15 15 GLN HB2 H 1 1.347 0.008 . 2 . . . . A 15 GLN HB2 . 34240 1 88 . 1 1 15 15 GLN HB3 H 1 2.483 0.008 . 2 . . . . A 15 GLN HB3 . 34240 1 89 . 1 1 15 15 GLN HG2 H 1 2.188 0.010 . 1 . . . . A 15 GLN HG2 . 34240 1 90 . 1 1 15 15 GLN HG3 H 1 2.548 0.008 . 1 . . . . A 15 GLN HG3 . 34240 1 91 . 1 1 15 15 GLN HE21 H 1 6.734 0.007 . 2 . . . . A 15 GLN HE21 . 34240 1 92 . 1 1 15 15 GLN HE22 H 1 7.459 0.009 . 2 . . . . A 15 GLN HE22 . 34240 1 93 . 1 1 16 16 LEU H H 1 8.332 0.011 . 1 . . . . A 16 LEU H . 34240 1 94 . 1 1 16 16 LEU HA H 1 3.515 0.002 . 1 . . . . A 16 LEU HA . 34240 1 95 . 1 1 16 16 LEU HB2 H 1 1.479 0.008 . 2 . . . . A 16 LEU HB2 . 34240 1 96 . 1 1 16 16 LEU HB3 H 1 1.582 0.010 . 2 . . . . A 16 LEU HB3 . 34240 1 97 . 1 1 16 16 LEU HG H 1 1.520 0.001 . 1 . . . . A 16 LEU HG . 34240 1 98 . 1 1 16 16 LEU HD11 H 1 0.800 0.001 . 2 . . . . A 16 LEU HD11 . 34240 1 99 . 1 1 16 16 LEU HD12 H 1 0.800 0.001 . 2 . . . . A 16 LEU HD12 . 34240 1 100 . 1 1 16 16 LEU HD13 H 1 0.800 0.001 . 2 . . . . A 16 LEU HD13 . 34240 1 101 . 1 1 16 16 LEU HD21 H 1 0.843 0.003 . 2 . . . . A 16 LEU HD21 . 34240 1 102 . 1 1 16 16 LEU HD22 H 1 0.843 0.003 . 2 . . . . A 16 LEU HD22 . 34240 1 103 . 1 1 16 16 LEU HD23 H 1 0.843 0.003 . 2 . . . . A 16 LEU HD23 . 34240 1 104 . 1 1 17 17 ALA H H 1 7.949 0.004 . 1 . . . . A 17 ALA H . 34240 1 105 . 1 1 17 17 ALA HA H 1 3.925 0.008 . 1 . . . . A 17 ALA HA . 34240 1 106 . 1 1 17 17 ALA HB1 H 1 1.367 0.008 . 1 . . . . A 17 ALA HB1 . 34240 1 107 . 1 1 17 17 ALA HB2 H 1 1.367 0.008 . 1 . . . . A 17 ALA HB2 . 34240 1 108 . 1 1 17 17 ALA HB3 H 1 1.367 0.008 . 1 . . . . A 17 ALA HB3 . 34240 1 109 . 1 1 18 18 ARG H H 1 7.407 0.004 . 1 . . . . A 18 ARG H . 34240 1 110 . 1 1 18 18 ARG HA H 1 4.018 0.014 . 1 . . . . A 18 ARG HA . 34240 1 111 . 1 1 18 18 ARG HB2 H 1 1.829 0.003 . 2 . . . . A 18 ARG HB2 . 34240 1 112 . 1 1 18 18 ARG HB3 H 1 1.829 0.003 . 2 . . . . A 18 ARG HB3 . 34240 1 113 . 1 1 18 18 ARG HG2 H 1 1.742 0.009 . 2 . . . . A 18 ARG HG2 . 34240 1 114 . 1 1 18 18 ARG HG3 H 1 1.301 0.008 . 2 . . . . A 18 ARG HG3 . 34240 1 115 . 1 1 18 18 ARG HD2 H 1 3.193 0.006 . 1 . . . . A 18 ARG HD2 . 34240 1 116 . 1 1 18 18 ARG HD3 H 1 3.088 0.007 . 1 . . . . A 18 ARG HD3 . 34240 1 117 . 1 1 18 18 ARG HE H 1 8.390 0.001 . 1 . . . . A 18 ARG HE . 34240 1 118 . 1 1 18 18 ARG HH11 H 1 7.043 0.011 . 1 . . . . A 18 ARG HH11 . 34240 1 119 . 1 1 18 18 ARG HH21 H 1 6.438 0.005 . 1 . . . . A 18 ARG HH21 . 34240 1 120 . 1 1 18 18 ARG HH22 H 1 7.022 0.017 . 1 . . . . A 18 ARG HH22 . 34240 1 121 . 1 1 19 19 LEU H H 1 8.035 0.005 . 1 . . . . A 19 LEU H . 34240 1 122 . 1 1 19 19 LEU HA H 1 3.470 0.006 . 1 . . . . A 19 LEU HA . 34240 1 123 . 1 1 19 19 LEU HB2 H 1 0.610 0.008 . 2 . . . . A 19 LEU HB2 . 34240 1 124 . 1 1 19 19 LEU HB3 H 1 0.610 0.008 . 2 . . . . A 19 LEU HB3 . 34240 1 125 . 1 1 19 19 LEU HG H 1 1.088 0.004 . 1 . . . . A 19 LEU HG . 34240 1 126 . 1 1 19 19 LEU HD11 H 1 -0.569 0.002 . 2 . . . . A 19 LEU HD11 . 34240 1 127 . 1 1 19 19 LEU HD12 H 1 -0.569 0.002 . 2 . . . . A 19 LEU HD12 . 34240 1 128 . 1 1 19 19 LEU HD13 H 1 -0.569 0.002 . 2 . . . . A 19 LEU HD13 . 34240 1 129 . 1 1 19 19 LEU HD21 H 1 0.383 0.001 . 2 . . . . A 19 LEU HD21 . 34240 1 130 . 1 1 19 19 LEU HD22 H 1 0.383 0.001 . 2 . . . . A 19 LEU HD22 . 34240 1 131 . 1 1 19 19 LEU HD23 H 1 0.383 0.001 . 2 . . . . A 19 LEU HD23 . 34240 1 132 . 1 1 20 20 LYS H H 1 8.196 0.011 . 1 . . . . A 20 LYS H . 34240 1 133 . 1 1 20 20 LYS HA H 1 3.947 0.013 . 1 . . . . A 20 LYS HA . 34240 1 134 . 1 1 20 20 LYS HB2 H 1 1.610 0.008 . 2 . . . . A 20 LYS HB2 . 34240 1 135 . 1 1 20 20 LYS HG2 H 1 1.461 0.003 . 2 . . . . A 20 LYS HG2 . 34240 1 136 . 1 1 20 20 LYS HG3 H 1 1.461 0.003 . 2 . . . . A 20 LYS HG3 . 34240 1 137 . 1 1 20 20 LYS HD2 H 1 1.792 0.003 . 1 . . . . A 20 LYS HD2 . 34240 1 138 . 1 1 20 20 LYS HD3 H 1 1.792 0.003 . 1 . . . . A 20 LYS HD3 . 34240 1 139 . 1 1 20 20 LYS HE2 H 1 2.900 0.006 . 1 . . . . A 20 LYS HE2 . 34240 1 140 . 1 1 20 20 LYS HE3 H 1 2.900 0.006 . 1 . . . . A 20 LYS HE3 . 34240 1 141 . 1 1 21 21 ARG H H 1 7.580 0.004 . 1 . . . . A 21 ARG H . 34240 1 142 . 1 1 21 21 ARG HA H 1 4.044 0.013 . 1 . . . . A 21 ARG HA . 34240 1 143 . 1 1 21 21 ARG HB2 H 1 1.908 0.013 . 2 . . . . A 21 ARG HB2 . 34240 1 144 . 1 1 21 21 ARG HB3 H 1 1.940 0.002 . 2 . . . . A 21 ARG HB3 . 34240 1 145 . 1 1 21 21 ARG HG2 H 1 1.557 0.002 . 2 . . . . A 21 ARG HG2 . 34240 1 146 . 1 1 21 21 ARG HG3 H 1 1.790 0.004 . 2 . . . . A 21 ARG HG3 . 34240 1 147 . 1 1 21 21 ARG HD2 H 1 3.135 0.003 . 1 . . . . A 21 ARG HD2 . 34240 1 148 . 1 1 21 21 ARG HD3 H 1 3.135 0.003 . 1 . . . . A 21 ARG HD3 . 34240 1 149 . 1 1 21 21 ARG HE H 1 7.293 0.008 . 1 . . . . A 21 ARG HE . 34240 1 150 . 1 1 22 22 GLU H H 1 8.219 0.006 . 1 . . . . A 22 GLU H . 34240 1 151 . 1 1 22 22 GLU HA H 1 3.970 0.013 . 1 . . . . A 22 GLU HA . 34240 1 152 . 1 1 22 22 GLU HB2 H 1 2.243 0.011 . 1 . . . . A 22 GLU HB2 . 34240 1 153 . 1 1 22 22 GLU HB3 H 1 2.311 0.013 . 1 . . . . A 22 GLU HB3 . 34240 1 154 . 1 1 22 22 GLU HG2 H 1 2.472 0.012 . 1 . . . . A 22 GLU HG2 . 34240 1 155 . 1 1 22 22 GLU HG3 H 1 2.472 0.012 . 1 . . . . A 22 GLU HG3 . 34240 1 156 . 1 1 23 23 PHE H H 1 8.945 0.001 . 1 . . . . A 23 PHE H . 34240 1 157 . 1 1 23 23 PHE HA H 1 4.252 0.002 . 1 . . . . A 23 PHE HA . 34240 1 158 . 1 1 23 23 PHE HB2 H 1 2.964 0.003 . 2 . . . . A 23 PHE HB2 . 34240 1 159 . 1 1 23 23 PHE HB3 H 1 3.079 0.003 . 2 . . . . A 23 PHE HB3 . 34240 1 160 . 1 1 23 23 PHE HD1 H 1 6.865 0.007 . 3 . . . . A 23 PHE HD1 . 34240 1 161 . 1 1 23 23 PHE HD2 H 1 6.865 0.007 . 3 . . . . A 23 PHE HD2 . 34240 1 162 . 1 1 23 23 PHE HE1 H 1 7.127 0.005 . 3 . . . . A 23 PHE HE1 . 34240 1 163 . 1 1 23 23 PHE HE2 H 1 7.127 0.005 . 3 . . . . A 23 PHE HE2 . 34240 1 164 . 1 1 23 23 PHE HZ H 1 6.673 0.001 . 1 . . . . A 23 PHE HZ . 34240 1 165 . 1 1 24 24 ASN H H 1 7.859 0.006 . 1 . . . . A 24 ASN H . 34240 1 166 . 1 1 24 24 ASN HA H 1 4.307 0.002 . 1 . . . . A 24 ASN HA . 34240 1 167 . 1 1 24 24 ASN HB2 H 1 2.804 0.002 . 2 . . . . A 24 ASN HB2 . 34240 1 168 . 1 1 24 24 ASN HB3 H 1 2.859 0.007 . 2 . . . . A 24 ASN HB3 . 34240 1 169 . 1 1 24 24 ASN HD21 H 1 7.631 0.002 . 1 . . . . A 24 ASN HD21 . 34240 1 170 . 1 1 24 24 ASN HD22 H 1 6.881 0.009 . 1 . . . . A 24 ASN HD22 . 34240 1 171 . 1 1 25 25 GLU H H 1 7.508 0.002 . 1 . . . . A 25 GLU H . 34240 1 172 . 1 1 25 25 GLU HA H 1 4.096 0.004 . 1 . . . . A 25 GLU HA . 34240 1 173 . 1 1 25 25 GLU HB2 H 1 2.212 0.005 . 1 . . . . A 25 GLU HB2 . 34240 1 174 . 1 1 25 25 GLU HB3 H 1 2.333 0.008 . 1 . . . . A 25 GLU HB3 . 34240 1 175 . 1 1 25 25 GLU HG2 H 1 2.068 0.009 . 1 . . . . A 25 GLU HG2 . 34240 1 176 . 1 1 25 25 GLU HG3 H 1 2.068 0.009 . 1 . . . . A 25 GLU HG3 . 34240 1 177 . 1 1 26 26 ASN H H 1 8.127 0.007 . 1 . . . . A 26 ASN H . 34240 1 178 . 1 1 26 26 ASN HA H 1 4.568 0.004 . 1 . . . . A 26 ASN HA . 34240 1 179 . 1 1 26 26 ASN HB2 H 1 2.759 0.005 . 2 . . . . A 26 ASN HB2 . 34240 1 180 . 1 1 26 26 ASN HB3 H 1 2.858 0.008 . 2 . . . . A 26 ASN HB3 . 34240 1 181 . 1 1 26 26 ASN HD21 H 1 6.883 0.013 . 1 . . . . A 26 ASN HD21 . 34240 1 182 . 1 1 26 26 ASN HD22 H 1 7.763 0.008 . 1 . . . . A 26 ASN HD22 . 34240 1 183 . 1 1 27 27 ARG H H 1 8.311 0.008 . 1 . . . . A 27 ARG H . 34240 1 184 . 1 1 27 27 ARG HA H 1 3.627 0.001 . 1 . . . . A 27 ARG HA . 34240 1 185 . 1 1 27 27 ARG HB2 H 1 1.010 0.008 . 2 . . . . A 27 ARG HB2 . 34240 1 186 . 1 1 27 27 ARG HB3 H 1 1.251 0.006 . 2 . . . . A 27 ARG HB3 . 34240 1 187 . 1 1 27 27 ARG HG2 H 1 0.663 0.009 . 2 . . . . A 27 ARG HG2 . 34240 1 188 . 1 1 27 27 ARG HG3 H 1 1.129 0.006 . 2 . . . . A 27 ARG HG3 . 34240 1 189 . 1 1 27 27 ARG HD2 H 1 2.714 0.004 . 1 . . . . A 27 ARG HD2 . 34240 1 190 . 1 1 27 27 ARG HD3 H 1 2.847 0.004 . 1 . . . . A 27 ARG HD3 . 34240 1 191 . 1 1 27 27 ARG HE H 1 7.089 0.012 . 1 . . . . A 27 ARG HE . 34240 1 192 . 1 1 28 28 TYR H H 1 7.852 0.008 . 1 . . . . A 28 TYR H . 34240 1 193 . 1 1 28 28 TYR HA H 1 4.505 0.007 . 1 . . . . A 28 TYR HA . 34240 1 194 . 1 1 28 28 TYR HB2 H 1 2.650 0.002 . 2 . . . . A 28 TYR HB2 . 34240 1 195 . 1 1 28 28 TYR HB3 H 1 2.851 0.001 . 2 . . . . A 28 TYR HB3 . 34240 1 196 . 1 1 28 28 TYR HD1 H 1 7.059 0.001 . 3 . . . . A 28 TYR HD1 . 34240 1 197 . 1 1 28 28 TYR HD2 H 1 7.059 0.001 . 3 . . . . A 28 TYR HD2 . 34240 1 198 . 1 1 28 28 TYR HE1 H 1 6.724 0.004 . 3 . . . . A 28 TYR HE1 . 34240 1 199 . 1 1 28 28 TYR HE2 H 1 6.724 0.004 . 3 . . . . A 28 TYR HE2 . 34240 1 200 . 1 1 29 29 LEU H H 1 8.308 0.002 . 1 . . . . A 29 LEU H . 34240 1 201 . 1 1 29 29 LEU HA H 1 4.314 0.015 . 1 . . . . A 29 LEU HA . 34240 1 202 . 1 1 29 29 LEU HB2 H 1 1.141 0.004 . 2 . . . . A 29 LEU HB2 . 34240 1 203 . 1 1 29 29 LEU HB3 H 1 1.201 0.007 . 2 . . . . A 29 LEU HB3 . 34240 1 204 . 1 1 29 29 LEU HG H 1 0.723 0.002 . 1 . . . . A 29 LEU HG . 34240 1 205 . 1 1 29 29 LEU HD11 H 1 0.235 0.003 . 2 . . . . A 29 LEU HD11 . 34240 1 206 . 1 1 29 29 LEU HD12 H 1 0.235 0.003 . 2 . . . . A 29 LEU HD12 . 34240 1 207 . 1 1 29 29 LEU HD13 H 1 0.235 0.003 . 2 . . . . A 29 LEU HD13 . 34240 1 208 . 1 1 29 29 LEU HD21 H 1 0.283 0.009 . 2 . . . . A 29 LEU HD21 . 34240 1 209 . 1 1 29 29 LEU HD22 H 1 0.283 0.009 . 2 . . . . A 29 LEU HD22 . 34240 1 210 . 1 1 29 29 LEU HD23 H 1 0.283 0.009 . 2 . . . . A 29 LEU HD23 . 34240 1 211 . 1 1 30 30 THR H H 1 7.456 0.007 . 1 . . . . A 30 THR H . 34240 1 212 . 1 1 30 30 THR HA H 1 4.593 0.005 . 1 . . . . A 30 THR HA . 34240 1 213 . 1 1 30 30 THR HB H 1 4.344 0.004 . 1 . . . . A 30 THR HB . 34240 1 214 . 1 1 30 30 THR HG21 H 1 1.257 0.012 . 1 . . . . A 30 THR HG21 . 34240 1 215 . 1 1 30 30 THR HG22 H 1 1.257 0.012 . 1 . . . . A 30 THR HG22 . 34240 1 216 . 1 1 30 30 THR HG23 H 1 1.257 0.012 . 1 . . . . A 30 THR HG23 . 34240 1 217 . 1 1 31 31 GLU H H 1 8.864 0.008 . 1 . . . . A 31 GLU H . 34240 1 218 . 1 1 31 31 GLU HA H 1 3.745 0.007 . 1 . . . . A 31 GLU HA . 34240 1 219 . 1 1 31 31 GLU HB2 H 1 2.148 0.009 . 1 . . . . A 31 GLU HB2 . 34240 1 220 . 1 1 31 31 GLU HB3 H 1 2.227 0.002 . 1 . . . . A 31 GLU HB3 . 34240 1 221 . 1 1 31 31 GLU HG2 H 1 1.952 0.002 . 1 . . . . A 31 GLU HG2 . 34240 1 222 . 1 1 31 31 GLU HG3 H 1 2.005 0.005 . 1 . . . . A 31 GLU HG3 . 34240 1 223 . 1 1 32 32 ARG H H 1 8.353 0.001 . 1 . . . . A 32 ARG H . 34240 1 224 . 1 1 32 32 ARG HA H 1 3.999 0.005 . 1 . . . . A 32 ARG HA . 34240 1 225 . 1 1 32 32 ARG HB2 H 1 1.624 0.003 . 2 . . . . A 32 ARG HB2 . 34240 1 226 . 1 1 32 32 ARG HB3 H 1 1.783 0.001 . 2 . . . . A 32 ARG HB3 . 34240 1 227 . 1 1 32 32 ARG HG2 H 1 1.529 0.000 . 2 . . . . A 32 ARG HG2 . 34240 1 228 . 1 1 32 32 ARG HG3 H 1 1.567 0.001 . 2 . . . . A 32 ARG HG3 . 34240 1 229 . 1 1 32 32 ARG HD3 H 1 3.146 0.000 . 1 . . . . A 32 ARG HD3 . 34240 1 230 . 1 1 33 33 ARG H H 1 7.738 0.006 . 1 . . . . A 33 ARG H . 34240 1 231 . 1 1 33 33 ARG HA H 1 4.068 0.007 . 1 . . . . A 33 ARG HA . 34240 1 232 . 1 1 33 33 ARG HB2 H 1 1.708 0.005 . 2 . . . . A 33 ARG HB2 . 34240 1 233 . 1 1 33 33 ARG HB3 H 1 1.708 0.005 . 2 . . . . A 33 ARG HB3 . 34240 1 234 . 1 1 33 33 ARG HG2 H 1 1.553 0.004 . 2 . . . . A 33 ARG HG2 . 34240 1 235 . 1 1 33 33 ARG HG3 H 1 1.556 0.009 . 2 . . . . A 33 ARG HG3 . 34240 1 236 . 1 1 33 33 ARG HD2 H 1 3.027 0.001 . 1 . . . . A 33 ARG HD2 . 34240 1 237 . 1 1 33 33 ARG HD3 H 1 3.301 0.010 . 1 . . . . A 33 ARG HD3 . 34240 1 238 . 1 1 33 33 ARG HE H 1 7.633 0.001 . 1 . . . . A 33 ARG HE . 34240 1 239 . 1 1 33 33 ARG HH11 H 1 7.045 0.004 . 1 . . . . A 33 ARG HH11 . 34240 1 240 . 1 1 33 33 ARG HH21 H 1 6.978 0.009 . 1 . . . . A 33 ARG HH21 . 34240 1 241 . 1 1 34 34 ARG H H 1 8.450 0.001 . 1 . . . . A 34 ARG H . 34240 1 242 . 1 1 34 34 ARG HA H 1 3.592 0.005 . 1 . . . . A 34 ARG HA . 34240 1 243 . 1 1 34 34 ARG HB2 H 1 1.626 0.009 . 2 . . . . A 34 ARG HB2 . 34240 1 244 . 1 1 34 34 ARG HB3 H 1 2.001 0.011 . 2 . . . . A 34 ARG HB3 . 34240 1 245 . 1 1 34 34 ARG HG2 H 1 1.420 0.011 . 2 . . . . A 34 ARG HG2 . 34240 1 246 . 1 1 34 34 ARG HG3 H 1 1.420 0.011 . 2 . . . . A 34 ARG HG3 . 34240 1 247 . 1 1 34 34 ARG HD2 H 1 3.205 0.009 . 1 . . . . A 34 ARG HD2 . 34240 1 248 . 1 1 34 34 ARG HD3 H 1 3.281 0.004 . 1 . . . . A 34 ARG HD3 . 34240 1 249 . 1 1 34 34 ARG HE H 1 7.927 0.007 . 1 . . . . A 34 ARG HE . 34240 1 250 . 1 1 35 35 GLN H H 1 8.034 0.010 . 1 . . . . A 35 GLN H . 34240 1 251 . 1 1 35 35 GLN HA H 1 3.843 0.003 . 1 . . . . A 35 GLN HA . 34240 1 252 . 1 1 35 35 GLN HB2 H 1 2.043 0.003 . 2 . . . . A 35 GLN HB2 . 34240 1 253 . 1 1 35 35 GLN HB3 H 1 2.182 0.002 . 2 . . . . A 35 GLN HB3 . 34240 1 254 . 1 1 35 35 GLN HG2 H 1 2.360 0.008 . 1 . . . . A 35 GLN HG2 . 34240 1 255 . 1 1 35 35 GLN HG3 H 1 2.527 0.004 . 1 . . . . A 35 GLN HG3 . 34240 1 256 . 1 1 35 35 GLN HE21 H 1 6.677 0.002 . 2 . . . . A 35 GLN HE21 . 34240 1 257 . 1 1 35 35 GLN HE22 H 1 7.591 0.010 . 2 . . . . A 35 GLN HE22 . 34240 1 258 . 1 1 36 36 GLN H H 1 8.093 0.003 . 1 . . . . A 36 GLN H . 34240 1 259 . 1 1 36 36 GLN HA H 1 3.959 0.008 . 1 . . . . A 36 GLN HA . 34240 1 260 . 1 1 36 36 GLN HB2 H 1 2.160 0.011 . 2 . . . . A 36 GLN HB2 . 34240 1 261 . 1 1 36 36 GLN HB3 H 1 2.015 0.006 . 2 . . . . A 36 GLN HB3 . 34240 1 262 . 1 1 36 36 GLN HG2 H 1 2.227 0.008 . 1 . . . . A 36 GLN HG2 . 34240 1 263 . 1 1 36 36 GLN HG3 H 1 2.227 0.008 . 1 . . . . A 36 GLN HG3 . 34240 1 264 . 1 1 36 36 GLN HE21 H 1 6.716 0.000 . 2 . . . . A 36 GLN HE21 . 34240 1 265 . 1 1 36 36 GLN HE22 H 1 7.680 0.000 . 2 . . . . A 36 GLN HE22 . 34240 1 266 . 1 1 37 37 LEU H H 1 8.606 0.001 . 1 . . . . A 37 LEU H . 34240 1 267 . 1 1 37 37 LEU HA H 1 3.902 0.005 . 1 . . . . A 37 LEU HA . 34240 1 268 . 1 1 37 37 LEU HB2 H 1 1.660 0.002 . 2 . . . . A 37 LEU HB2 . 34240 1 269 . 1 1 37 37 LEU HB3 H 1 1.730 0.012 . 2 . . . . A 37 LEU HB3 . 34240 1 270 . 1 1 37 37 LEU HG H 1 1.162 0.002 . 1 . . . . A 37 LEU HG . 34240 1 271 . 1 1 37 37 LEU HD11 H 1 0.663 0.012 . 2 . . . . A 37 LEU HD11 . 34240 1 272 . 1 1 37 37 LEU HD12 H 1 0.663 0.012 . 2 . . . . A 37 LEU HD12 . 34240 1 273 . 1 1 37 37 LEU HD13 H 1 0.663 0.012 . 2 . . . . A 37 LEU HD13 . 34240 1 274 . 1 1 37 37 LEU HD21 H 1 0.672 0.005 . 2 . . . . A 37 LEU HD21 . 34240 1 275 . 1 1 37 37 LEU HD22 H 1 0.672 0.005 . 2 . . . . A 37 LEU HD22 . 34240 1 276 . 1 1 37 37 LEU HD23 H 1 0.672 0.005 . 2 . . . . A 37 LEU HD23 . 34240 1 277 . 1 1 38 38 SER H H 1 8.014 0.010 . 1 . . . . A 38 SER H . 34240 1 278 . 1 1 38 38 SER HA H 1 4.099 0.004 . 1 . . . . A 38 SER HA . 34240 1 279 . 1 1 38 38 SER HB2 H 1 3.851 0.006 . 2 . . . . A 38 SER HB2 . 34240 1 280 . 1 1 38 38 SER HB3 H 1 3.945 0.006 . 2 . . . . A 38 SER HB3 . 34240 1 281 . 1 1 39 39 SER H H 1 7.737 0.002 . 1 . . . . A 39 SER H . 34240 1 282 . 1 1 39 39 SER HA H 1 4.177 0.001 . 1 . . . . A 39 SER HA . 34240 1 283 . 1 1 39 39 SER HB2 H 1 3.942 0.001 . 2 . . . . A 39 SER HB2 . 34240 1 284 . 1 1 39 39 SER HB3 H 1 3.942 0.001 . 2 . . . . A 39 SER HB3 . 34240 1 285 . 1 1 40 40 GLU H H 1 8.269 0.000 . 1 . . . . A 40 GLU H . 34240 1 286 . 1 1 40 40 GLU HA H 1 3.988 0.001 . 1 . . . . A 40 GLU HA . 34240 1 287 . 1 1 40 40 GLU HB2 H 1 1.944 0.014 . 1 . . . . A 40 GLU HB2 . 34240 1 288 . 1 1 40 40 GLU HB3 H 1 1.968 0.001 . 1 . . . . A 40 GLU HB3 . 34240 1 289 . 1 1 40 40 GLU HG2 H 1 2.099 0.005 . 1 . . . . A 40 GLU HG2 . 34240 1 290 . 1 1 40 40 GLU HG3 H 1 2.099 0.005 . 1 . . . . A 40 GLU HG3 . 34240 1 291 . 1 1 41 41 LEU H H 1 8.270 0.003 . 1 . . . . A 41 LEU H . 34240 1 292 . 1 1 41 41 LEU HA H 1 4.342 0.001 . 1 . . . . A 41 LEU HA . 34240 1 293 . 1 1 41 41 LEU HB2 H 1 1.700 0.006 . 2 . . . . A 41 LEU HB2 . 34240 1 294 . 1 1 41 41 LEU HB3 H 1 1.744 0.003 . 2 . . . . A 41 LEU HB3 . 34240 1 295 . 1 1 41 41 LEU HG H 1 1.281 0.013 . 1 . . . . A 41 LEU HG . 34240 1 296 . 1 1 41 41 LEU HD11 H 1 0.606 0.004 . 2 . . . . A 41 LEU HD11 . 34240 1 297 . 1 1 41 41 LEU HD12 H 1 0.606 0.004 . 2 . . . . A 41 LEU HD12 . 34240 1 298 . 1 1 41 41 LEU HD13 H 1 0.606 0.004 . 2 . . . . A 41 LEU HD13 . 34240 1 299 . 1 1 41 41 LEU HD21 H 1 0.725 0.004 . 2 . . . . A 41 LEU HD21 . 34240 1 300 . 1 1 41 41 LEU HD22 H 1 0.725 0.004 . 2 . . . . A 41 LEU HD22 . 34240 1 301 . 1 1 41 41 LEU HD23 H 1 0.725 0.004 . 2 . . . . A 41 LEU HD23 . 34240 1 302 . 1 1 42 42 GLY H H 1 7.775 0.011 . 1 . . . . A 42 GLY H . 34240 1 303 . 1 1 42 42 GLY HA2 H 1 3.834 0.005 . 2 . . . . A 42 GLY HA2 . 34240 1 304 . 1 1 42 42 GLY HA3 H 1 3.886 0.007 . 2 . . . . A 42 GLY HA3 . 34240 1 305 . 1 1 43 43 LEU H H 1 7.130 0.006 . 1 . . . . A 43 LEU H . 34240 1 306 . 1 1 43 43 LEU HA H 1 4.652 0.000 . 1 . . . . A 43 LEU HA . 34240 1 307 . 1 1 43 43 LEU HB2 H 1 1.257 0.008 . 2 . . . . A 43 LEU HB2 . 34240 1 308 . 1 1 43 43 LEU HB3 H 1 1.257 0.008 . 2 . . . . A 43 LEU HB3 . 34240 1 309 . 1 1 43 43 LEU HG H 1 1.137 0.011 . 1 . . . . A 43 LEU HG . 34240 1 310 . 1 1 43 43 LEU HD11 H 1 0.269 0.008 . 2 . . . . A 43 LEU HD11 . 34240 1 311 . 1 1 43 43 LEU HD12 H 1 0.269 0.008 . 2 . . . . A 43 LEU HD12 . 34240 1 312 . 1 1 43 43 LEU HD13 H 1 0.269 0.008 . 2 . . . . A 43 LEU HD13 . 34240 1 313 . 1 1 43 43 LEU HD21 H 1 0.662 0.013 . 2 . . . . A 43 LEU HD21 . 34240 1 314 . 1 1 43 43 LEU HD22 H 1 0.662 0.013 . 2 . . . . A 43 LEU HD22 . 34240 1 315 . 1 1 43 43 LEU HD23 H 1 0.662 0.013 . 2 . . . . A 43 LEU HD23 . 34240 1 316 . 1 1 44 44 ASN H H 1 8.839 0.006 . 1 . . . . A 44 ASN H . 34240 1 317 . 1 1 44 44 ASN HA H 1 4.602 0.001 . 1 . . . . A 44 ASN HA . 34240 1 318 . 1 1 44 44 ASN HB2 H 1 2.979 0.003 . 2 . . . . A 44 ASN HB2 . 34240 1 319 . 1 1 44 44 ASN HB3 H 1 2.738 0.003 . 2 . . . . A 44 ASN HB3 . 34240 1 320 . 1 1 44 44 ASN HD21 H 1 7.003 0.001 . 1 . . . . A 44 ASN HD21 . 34240 1 321 . 1 1 44 44 ASN HD22 H 1 7.671 0.007 . 1 . . . . A 44 ASN HD22 . 34240 1 322 . 1 1 45 45 GLU H H 1 9.085 0.001 . 1 . . . . A 45 GLU H . 34240 1 323 . 1 1 45 45 GLU HA H 1 3.670 0.002 . 1 . . . . A 45 GLU HA . 34240 1 324 . 1 1 45 45 GLU HB2 H 1 1.952 0.010 . 1 . . . . A 45 GLU HB2 . 34240 1 325 . 1 1 45 45 GLU HB3 H 1 1.974 0.013 . 1 . . . . A 45 GLU HB3 . 34240 1 326 . 1 1 45 45 GLU HG2 H 1 2.093 0.002 . 1 . . . . A 45 GLU HG2 . 34240 1 327 . 1 1 45 45 GLU HG3 H 1 2.433 0.002 . 1 . . . . A 45 GLU HG3 . 34240 1 328 . 1 1 46 46 ALA H H 1 8.491 0.001 . 1 . . . . A 46 ALA H . 34240 1 329 . 1 1 46 46 ALA HA H 1 4.023 0.009 . 1 . . . . A 46 ALA HA . 34240 1 330 . 1 1 46 46 ALA HB1 H 1 1.410 0.006 . 1 . . . . A 46 ALA HB1 . 34240 1 331 . 1 1 46 46 ALA HB2 H 1 1.410 0.006 . 1 . . . . A 46 ALA HB2 . 34240 1 332 . 1 1 46 46 ALA HB3 H 1 1.410 0.006 . 1 . . . . A 46 ALA HB3 . 34240 1 333 . 1 1 47 47 GLN H H 1 7.872 0.003 . 1 . . . . A 47 GLN H . 34240 1 334 . 1 1 47 47 GLN HA H 1 4.098 0.002 . 1 . . . . A 47 GLN HA . 34240 1 335 . 1 1 47 47 GLN HB2 H 1 2.093 0.001 . 2 . . . . A 47 GLN HB2 . 34240 1 336 . 1 1 47 47 GLN HB3 H 1 2.396 0.009 . 2 . . . . A 47 GLN HB3 . 34240 1 337 . 1 1 47 47 GLN HG2 H 1 2.433 0.008 . 1 . . . . A 47 GLN HG2 . 34240 1 338 . 1 1 47 47 GLN HG3 H 1 2.546 0.002 . 1 . . . . A 47 GLN HG3 . 34240 1 339 . 1 1 47 47 GLN HE21 H 1 6.883 0.008 . 2 . . . . A 47 GLN HE21 . 34240 1 340 . 1 1 47 47 GLN HE22 H 1 7.416 0.009 . 2 . . . . A 47 GLN HE22 . 34240 1 341 . 1 1 48 48 ILE H H 1 7.465 0.011 . 1 . . . . A 48 ILE H . 34240 1 342 . 1 1 48 48 ILE HA H 1 3.743 0.010 . 1 . . . . A 48 ILE HA . 34240 1 343 . 1 1 48 48 ILE HB H 1 1.886 0.010 . 1 . . . . A 48 ILE HB . 34240 1 344 . 1 1 48 48 ILE HG12 H 1 0.842 0.006 . 1 . . . . A 48 ILE HG12 . 34240 1 345 . 1 1 48 48 ILE HG13 H 1 0.842 0.006 . 1 . . . . A 48 ILE HG13 . 34240 1 346 . 1 1 48 48 ILE HG21 H 1 0.908 0.009 . 1 . . . . A 48 ILE HG21 . 34240 1 347 . 1 1 48 48 ILE HG22 H 1 0.908 0.009 . 1 . . . . A 48 ILE HG22 . 34240 1 348 . 1 1 48 48 ILE HG23 H 1 0.908 0.009 . 1 . . . . A 48 ILE HG23 . 34240 1 349 . 1 1 48 48 ILE HD11 H 1 0.641 0.009 . 1 . . . . A 48 ILE HD11 . 34240 1 350 . 1 1 48 48 ILE HD12 H 1 0.641 0.009 . 1 . . . . A 48 ILE HD12 . 34240 1 351 . 1 1 48 48 ILE HD13 H 1 0.641 0.009 . 1 . . . . A 48 ILE HD13 . 34240 1 352 . 1 1 49 49 LYS H H 1 8.319 0.002 . 1 . . . . A 49 LYS H . 34240 1 353 . 1 1 49 49 LYS HA H 1 4.104 0.003 . 1 . . . . A 49 LYS HA . 34240 1 354 . 1 1 49 49 LYS HB2 H 1 1.805 0.010 . 2 . . . . A 49 LYS HB2 . 34240 1 355 . 1 1 49 49 LYS HB3 H 1 1.988 0.002 . 2 . . . . A 49 LYS HB3 . 34240 1 356 . 1 1 49 49 LYS HG2 H 1 1.331 0.008 . 2 . . . . A 49 LYS HG2 . 34240 1 357 . 1 1 49 49 LYS HG3 H 1 1.354 0.019 . 2 . . . . A 49 LYS HG3 . 34240 1 358 . 1 1 49 49 LYS HD2 H 1 1.553 0.001 . 1 . . . . A 49 LYS HD2 . 34240 1 359 . 1 1 49 49 LYS HD3 H 1 1.617 0.004 . 1 . . . . A 49 LYS HD3 . 34240 1 360 . 1 1 49 49 LYS HE2 H 1 2.868 0.005 . 1 . . . . A 49 LYS HE2 . 34240 1 361 . 1 1 49 49 LYS HE3 H 1 2.868 0.005 . 1 . . . . A 49 LYS HE3 . 34240 1 362 . 1 1 50 50 ILE H H 1 8.142 0.003 . 1 . . . . A 50 ILE H . 34240 1 363 . 1 1 50 50 ILE HA H 1 3.780 0.003 . 1 . . . . A 50 ILE HA . 34240 1 364 . 1 1 50 50 ILE HB H 1 1.903 0.001 . 1 . . . . A 50 ILE HB . 34240 1 365 . 1 1 50 50 ILE HG12 H 1 1.657 0.001 . 1 . . . . A 50 ILE HG12 . 34240 1 366 . 1 1 50 50 ILE HG13 H 1 1.217 0.006 . 1 . . . . A 50 ILE HG13 . 34240 1 367 . 1 1 50 50 ILE HG21 H 1 0.925 0.007 . 1 . . . . A 50 ILE HG21 . 34240 1 368 . 1 1 50 50 ILE HG22 H 1 0.925 0.007 . 1 . . . . A 50 ILE HG22 . 34240 1 369 . 1 1 50 50 ILE HG23 H 1 0.925 0.007 . 1 . . . . A 50 ILE HG23 . 34240 1 370 . 1 1 50 50 ILE HD11 H 1 0.801 0.002 . 1 . . . . A 50 ILE HD11 . 34240 1 371 . 1 1 50 50 ILE HD12 H 1 0.801 0.002 . 1 . . . . A 50 ILE HD12 . 34240 1 372 . 1 1 50 50 ILE HD13 H 1 0.801 0.002 . 1 . . . . A 50 ILE HD13 . 34240 1 373 . 1 1 51 51 TRP H H 1 8.110 0.006 . 1 . . . . A 51 TRP H . 34240 1 374 . 1 1 51 51 TRP HA H 1 3.971 0.013 . 1 . . . . A 51 TRP HA . 34240 1 375 . 1 1 51 51 TRP HB2 H 1 3.359 0.003 . 1 . . . . A 51 TRP HB2 . 34240 1 376 . 1 1 51 51 TRP HB3 H 1 3.525 0.007 . 1 . . . . A 51 TRP HB3 . 34240 1 377 . 1 1 51 51 TRP HD1 H 1 6.928 0.001 . 1 . . . . A 51 TRP HD1 . 34240 1 378 . 1 1 51 51 TRP HE1 H 1 9.322 0.001 . 1 . . . . A 51 TRP HE1 . 34240 1 379 . 1 1 51 51 TRP HE3 H 1 6.975 0.001 . 1 . . . . A 51 TRP HE3 . 34240 1 380 . 1 1 51 51 TRP HZ2 H 1 6.778 0.001 . 4 . . . . A 51 TRP HZ2 . 34240 1 381 . 1 1 51 51 TRP HZ3 H 1 5.658 0.001 . 4 . . . . A 51 TRP HZ3 . 34240 1 382 . 1 1 51 51 TRP HH2 H 1 6.153 0.001 . 1 . . . . A 51 TRP HH2 . 34240 1 383 . 1 1 52 52 PHE H H 1 8.748 0.002 . 1 . . . . A 52 PHE H . 34240 1 384 . 1 1 52 52 PHE HA H 1 3.661 0.003 . 1 . . . . A 52 PHE HA . 34240 1 385 . 1 1 52 52 PHE HB2 H 1 3.132 0.004 . 2 . . . . A 52 PHE HB2 . 34240 1 386 . 1 1 52 52 PHE HB3 H 1 3.454 0.006 . 2 . . . . A 52 PHE HB3 . 34240 1 387 . 1 1 52 52 PHE HD1 H 1 7.751 0.005 . 3 . . . . A 52 PHE HD1 . 34240 1 388 . 1 1 52 52 PHE HD2 H 1 7.751 0.005 . 3 . . . . A 52 PHE HD2 . 34240 1 389 . 1 1 52 52 PHE HE1 H 1 7.398 0.003 . 3 . . . . A 52 PHE HE1 . 34240 1 390 . 1 1 52 52 PHE HE2 H 1 7.398 0.003 . 3 . . . . A 52 PHE HE2 . 34240 1 391 . 1 1 52 52 PHE HZ H 1 7.117 0.009 . 1 . . . . A 52 PHE HZ . 34240 1 392 . 1 1 53 53 GLN H H 1 8.052 0.002 . 1 . . . . A 53 GLN H . 34240 1 393 . 1 1 53 53 GLN HA H 1 3.842 0.004 . 1 . . . . A 53 GLN HA . 34240 1 394 . 1 1 53 53 GLN HB2 H 1 2.098 0.003 . 2 . . . . A 53 GLN HB2 . 34240 1 395 . 1 1 53 53 GLN HB3 H 1 2.218 0.003 . 2 . . . . A 53 GLN HB3 . 34240 1 396 . 1 1 53 53 GLN HG2 H 1 2.367 0.007 . 1 . . . . A 53 GLN HG2 . 34240 1 397 . 1 1 53 53 GLN HG3 H 1 2.468 0.008 . 1 . . . . A 53 GLN HG3 . 34240 1 398 . 1 1 53 53 GLN HE21 H 1 6.865 0.008 . 2 . . . . A 53 GLN HE21 . 34240 1 399 . 1 1 53 53 GLN HE22 H 1 7.579 0.010 . 2 . . . . A 53 GLN HE22 . 34240 1 400 . 1 1 54 54 ASN H H 1 8.491 0.001 . 1 . . . . A 54 ASN H . 34240 1 401 . 1 1 54 54 ASN HA H 1 4.214 0.003 . 1 . . . . A 54 ASN HA . 34240 1 402 . 1 1 54 54 ASN HB2 H 1 2.419 0.005 . 2 . . . . A 54 ASN HB2 . 34240 1 403 . 1 1 54 54 ASN HB3 H 1 2.647 0.007 . 2 . . . . A 54 ASN HB3 . 34240 1 404 . 1 1 54 54 ASN HD21 H 1 6.779 0.001 . 1 . . . . A 54 ASN HD21 . 34240 1 405 . 1 1 54 54 ASN HD22 H 1 7.528 0.002 . 1 . . . . A 54 ASN HD22 . 34240 1 406 . 1 1 55 55 GLU H H 1 7.940 0.002 . 1 . . . . A 55 GLU H . 34240 1 407 . 1 1 55 55 GLU HA H 1 3.220 0.001 . 1 . . . . A 55 GLU HA . 34240 1 408 . 1 1 55 55 GLU HB2 H 1 0.059 0.002 . 1 . . . . A 55 GLU HB2 . 34240 1 409 . 1 1 55 55 GLU HB3 H 1 0.318 0.001 . 1 . . . . A 55 GLU HB3 . 34240 1 410 . 1 1 55 55 GLU HG2 H 1 0.151 0.002 . 1 . . . . A 55 GLU HG2 . 34240 1 411 . 1 1 55 55 GLU HG3 H 1 0.195 0.002 . 1 . . . . A 55 GLU HG3 . 34240 1 412 . 1 1 56 56 ARG H H 1 7.994 0.005 . 1 . . . . A 56 ARG H . 34240 1 413 . 1 1 56 56 ARG HA H 1 3.998 0.003 . 1 . . . . A 56 ARG HA . 34240 1 414 . 1 1 56 56 ARG HB2 H 1 1.749 0.002 . 2 . . . . A 56 ARG HB2 . 34240 1 415 . 1 1 56 56 ARG HB3 H 1 2.031 0.004 . 2 . . . . A 56 ARG HB3 . 34240 1 416 . 1 1 56 56 ARG HG2 H 1 1.315 0.009 . 2 . . . . A 56 ARG HG2 . 34240 1 417 . 1 1 56 56 ARG HG3 H 1 2.252 0.003 . 2 . . . . A 56 ARG HG3 . 34240 1 418 . 1 1 56 56 ARG HD2 H 1 2.620 0.012 . 1 . . . . A 56 ARG HD2 . 34240 1 419 . 1 1 56 56 ARG HD3 H 1 2.858 0.003 . 1 . . . . A 56 ARG HD3 . 34240 1 420 . 1 1 56 56 ARG HE H 1 7.754 0.012 . 1 . . . . A 56 ARG HE . 34240 1 421 . 1 1 56 56 ARG HH11 H 1 7.337 0.002 . 1 . . . . A 56 ARG HH11 . 34240 1 422 . 1 1 56 56 ARG HH21 H 1 6.843 0.016 . 1 . . . . A 56 ARG HH21 . 34240 1 423 . 1 1 57 57 ALA H H 1 7.337 0.001 . 1 . . . . A 57 ALA H . 34240 1 424 . 1 1 57 57 ALA HA H 1 4.097 0.001 . 1 . . . . A 57 ALA HA . 34240 1 425 . 1 1 57 57 ALA HB1 H 1 1.386 0.010 . 1 . . . . A 57 ALA HB1 . 34240 1 426 . 1 1 57 57 ALA HB2 H 1 1.386 0.010 . 1 . . . . A 57 ALA HB2 . 34240 1 427 . 1 1 57 57 ALA HB3 H 1 1.386 0.010 . 1 . . . . A 57 ALA HB3 . 34240 1 428 . 1 1 58 58 LYS H H 1 7.115 0.001 . 1 . . . . A 58 LYS H . 34240 1 429 . 1 1 58 58 LYS HA H 1 3.949 0.001 . 1 . . . . A 58 LYS HA . 34240 1 430 . 1 1 58 58 LYS HB2 H 1 1.617 0.004 . 2 . . . . A 58 LYS HB2 . 34240 1 431 . 1 1 58 58 LYS HB3 H 1 1.690 0.002 . 2 . . . . A 58 LYS HB3 . 34240 1 432 . 1 1 58 58 LYS HG2 H 1 1.189 0.006 . 2 . . . . A 58 LYS HG2 . 34240 1 433 . 1 1 58 58 LYS HG3 H 1 1.403 0.007 . 2 . . . . A 58 LYS HG3 . 34240 1 434 . 1 1 58 58 LYS HD2 H 1 1.324 0.007 . 1 . . . . A 58 LYS HD2 . 34240 1 435 . 1 1 58 58 LYS HD3 H 1 1.324 0.007 . 1 . . . . A 58 LYS HD3 . 34240 1 436 . 1 1 58 58 LYS HE2 H 1 2.519 0.002 . 1 . . . . A 58 LYS HE2 . 34240 1 437 . 1 1 58 58 LYS HE3 H 1 2.645 0.001 . 1 . . . . A 58 LYS HE3 . 34240 1 438 . 1 1 59 59 ILE H H 1 7.444 0.011 . 1 . . . . A 59 ILE H . 34240 1 439 . 1 1 59 59 ILE HA H 1 4.020 0.007 . 1 . . . . A 59 ILE HA . 34240 1 440 . 1 1 59 59 ILE HB H 1 1.899 0.000 . 1 . . . . A 59 ILE HB . 34240 1 441 . 1 1 59 59 ILE HG12 H 1 1.244 0.008 . 1 . . . . A 59 ILE HG12 . 34240 1 442 . 1 1 59 59 ILE HG13 H 1 1.458 0.002 . 1 . . . . A 59 ILE HG13 . 34240 1 443 . 1 1 59 59 ILE HG21 H 1 0.845 0.010 . 1 . . . . A 59 ILE HG21 . 34240 1 444 . 1 1 59 59 ILE HG22 H 1 0.845 0.010 . 1 . . . . A 59 ILE HG22 . 34240 1 445 . 1 1 59 59 ILE HG23 H 1 0.845 0.010 . 1 . . . . A 59 ILE HG23 . 34240 1 446 . 1 1 59 59 ILE HD11 H 1 0.836 0.008 . 1 . . . . A 59 ILE HD11 . 34240 1 447 . 1 1 59 59 ILE HD12 H 1 0.836 0.008 . 1 . . . . A 59 ILE HD12 . 34240 1 448 . 1 1 59 59 ILE HD13 H 1 0.836 0.008 . 1 . . . . A 59 ILE HD13 . 34240 1 449 . 1 1 60 60 LYS H H 1 8.033 0.007 . 1 . . . . A 60 LYS H . 34240 1 450 . 1 1 60 60 LYS HA H 1 4.221 0.001 . 1 . . . . A 60 LYS HA . 34240 1 451 . 1 1 60 60 LYS HB2 H 1 1.693 0.000 . 2 . . . . A 60 LYS HB2 . 34240 1 452 . 1 1 60 60 LYS HB3 H 1 1.772 0.000 . 2 . . . . A 60 LYS HB3 . 34240 1 453 . 1 1 60 60 LYS HD2 H 1 1.612 0.000 . 1 . . . . A 60 LYS HD2 . 34240 1 454 . 1 1 60 60 LYS HD3 H 1 1.612 0.000 . 1 . . . . A 60 LYS HD3 . 34240 1 455 . 1 1 60 60 LYS HE2 H 1 2.921 0.001 . 1 . . . . A 60 LYS HE2 . 34240 1 456 . 1 1 60 60 LYS HE3 H 1 2.921 0.001 . 1 . . . . A 60 LYS HE3 . 34240 1 457 . 1 1 61 61 LYS H H 1 8.310 0.013 . 1 . . . . A 61 LYS H . 34240 1 458 . 1 1 61 61 LYS HA H 1 4.293 0.013 . 1 . . . . A 61 LYS HA . 34240 1 459 . 1 1 61 61 LYS HB2 H 1 1.808 0.001 . 2 . . . . A 61 LYS HB2 . 34240 1 460 . 1 1 61 61 LYS HB3 H 1 1.833 0.012 . 2 . . . . A 61 LYS HB3 . 34240 1 461 . 1 1 61 61 LYS HG2 H 1 1.383 0.004 . 2 . . . . A 61 LYS HG2 . 34240 1 462 . 1 1 61 61 LYS HD3 H 1 1.692 0.003 . 1 . . . . A 61 LYS HD3 . 34240 1 463 . 1 1 62 62 SER H H 1 7.951 0.000 . 1 . . . . A 62 SER H . 34240 1 464 . 1 1 62 62 SER HA H 1 4.185 0.008 . 1 . . . . A 62 SER HA . 34240 1 465 . 1 1 62 62 SER HB2 H 1 3.767 0.000 . 2 . . . . A 62 SER HB2 . 34240 1 466 . 1 1 62 62 SER HB3 H 1 3.767 0.000 . 2 . . . . A 62 SER HB3 . 34240 1 stop_ save_