data_16397 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16397 _Entry.Title ; Solution structure of SCA7 zinc finger domain from human ataxin-7 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-07-08 _Entry.Accession_date 2009-07-08 _Entry.Last_release_date 2010-10-18 _Entry.Original_release_date 2010-10-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Solution structure of human ataxin-7(339-397) SCA7 domain' _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 Ying-Hui Wang . . . 16397 2 Andrew Atkinson . R. . 16397 3 Jacques Bonnet . . . 16397 4 Christophe Romier . . . 16397 5 Bruno Kieffer . . . 16397 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . SPINE 'Structural Proteomics in Europe' . 16397 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID transcription . 16397 'Zinc Finger' . 16397 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16397 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 540 16397 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-10-18 2009-07-08 original author . 16397 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KKR 'BMRB Entry Tracking System' 16397 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16397 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20634802 _Citation.Full_citation . _Citation.Title 'The structural plasticity of SCA7 domains defines their differential nucleosome-binding properties.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO Rep.' _Citation.Journal_name_full 'EMBO reports' _Citation.Journal_volume 11 _Citation.Journal_issue 8 _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 612 _Citation.Page_last 618 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jacques Bonnet . . . 16397 1 2 Ying-Hui Wang . . . 16397 1 3 Gianpiero Spedale . . . 16397 1 4 'R. Andrew' Atkinson . . . 16397 1 5 Christophe Romier . . . 16397 1 6 Ali Hamiche . . . 16397 1 7 'W. W M Pim' Pijnappel . . . 16397 1 8 'H. Th Marc' Timmers . . . 16397 1 9 Laszlo Tora . . . 16397 1 10 Didier Devys . . . 16397 1 11 Bruno Kieffer . . . 16397 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16397 _Assembly.ID 1 _Assembly.Name 'human ataxin-7' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'SCA7 domain' 1 $entity_1 A . yes native no no . . . 16397 1 2 'ZINC ION' 2 $ZN B . no native no no . . . 16397 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 16397 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SCA7 domain' _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 ; GSKFLNKRLSEREFDPDIHC GVIDLDTKKPCTRSLTCKTH SLTQRRAVQGRRKRFDVLLA EHKNKTREKELIRH ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6981.115 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2KKR . "Solution Structure Of Sca7 Zinc Finger Domain From Human Ata Protein" . . . . . 100.00 74 100.00 100.00 9.37e-45 . . . . 16397 1 2 no DBJ BAC32834 . "unnamed protein product [Mus musculus]" . . . . . 97.30 867 98.61 98.61 1.51e-38 . . . . 16397 1 3 no DBJ BAG64969 . "unnamed protein product [Homo sapiens]" . . . . . 97.30 747 100.00 100.00 4.97e-39 . . . . 16397 1 4 no EMBL CAA04154 . "spinocerebellar ataxia 7 [Homo sapiens]" . . . . . 97.30 892 100.00 100.00 3.79e-39 . . . . 16397 1 5 no GB AAC19163 . "ataxin-7 [Homo sapiens]" . . . . . 97.30 789 100.00 100.00 2.82e-39 . . . . 16397 1 6 no GB AAC39765 . "ataxin-7 [Homo sapiens]" . . . . . 97.30 892 100.00 100.00 2.66e-39 . . . . 16397 1 7 no GB AAI37847 . "Atxn7 protein [Mus musculus]" . . . . . 97.30 870 98.61 98.61 1.52e-38 . . . . 16397 1 8 no GB AAI66666 . "Ataxin 7 [synthetic construct]" . . . . . 97.30 892 100.00 100.00 3.79e-39 . . . . 16397 1 9 no GB AAL84238 . "ataxin-7 [Mus musculus]" . . . . . 97.30 867 98.61 98.61 1.07e-38 . . . . 16397 1 10 no REF NP_000324 . "ataxin-7 isoform a [Homo sapiens]" . . . . . 97.30 892 100.00 100.00 3.79e-39 . . . . 16397 1 11 no REF NP_001121621 . "ataxin-7 isoform c [Homo sapiens]" . . . . . 97.30 747 100.00 100.00 4.36e-39 . . . . 16397 1 12 no REF NP_001170858 . "ataxin-7 isoform b [Homo sapiens]" . . . . . 97.30 945 100.00 100.00 4.59e-39 . . . . 16397 1 13 no REF NP_631973 . "ataxin-7 [Mus musculus]" . . . . . 97.30 867 98.61 98.61 1.45e-38 . . . . 16397 1 14 no REF XP_001174609 . "PREDICTED: ataxin-7 isoform X5 [Pan troglodytes]" . . . . . 97.30 747 100.00 100.00 4.06e-39 . . . . 16397 1 15 no SP O15265 . "RecName: Full=Ataxin-7; AltName: Full=Spinocerebellar ataxia type 7 protein" . . . . . 97.30 892 100.00 100.00 3.79e-39 . . . . 16397 1 16 no SP Q8R4I1 . "RecName: Full=Ataxin-7; AltName: Full=Spinocerebellar ataxia type 7 protein homolog" . . . . . 97.30 867 98.61 98.61 1.45e-38 . . . . 16397 1 17 no TPG DAA17075 . "TPA: ataxin 7 [Bos taurus]" . . . . . 97.30 974 98.61 98.61 1.57e-39 . . . . 16397 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'HISTONE DEUBIQUITINATION' 16397 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 . GLY . 16397 1 2 . SER . 16397 1 3 . LYS . 16397 1 4 . PHE . 16397 1 5 . LEU . 16397 1 6 . ASN . 16397 1 7 . LYS . 16397 1 8 . ARG . 16397 1 9 . LEU . 16397 1 10 . SER . 16397 1 11 . GLU . 16397 1 12 . ARG . 16397 1 13 . GLU . 16397 1 14 . PHE . 16397 1 15 . ASP . 16397 1 16 . PRO . 16397 1 17 . ASP . 16397 1 18 . ILE . 16397 1 19 . HIS . 16397 1 20 . CYS . 16397 1 21 . GLY . 16397 1 22 . VAL . 16397 1 23 . ILE . 16397 1 24 . ASP . 16397 1 25 . LEU . 16397 1 26 . ASP . 16397 1 27 . THR . 16397 1 28 . LYS . 16397 1 29 . LYS . 16397 1 30 . PRO . 16397 1 31 . CYS . 16397 1 32 . THR . 16397 1 33 . ARG . 16397 1 34 . SER . 16397 1 35 . LEU . 16397 1 36 . THR . 16397 1 37 . CYS . 16397 1 38 . LYS . 16397 1 39 . THR . 16397 1 40 . HIS . 16397 1 41 . SER . 16397 1 42 . LEU . 16397 1 43 . THR . 16397 1 44 . GLN . 16397 1 45 . ARG . 16397 1 46 . ARG . 16397 1 47 . ALA . 16397 1 48 . VAL . 16397 1 49 . GLN . 16397 1 50 . GLY . 16397 1 51 . ARG . 16397 1 52 . ARG . 16397 1 53 . LYS . 16397 1 54 . ARG . 16397 1 55 . PHE . 16397 1 56 . ASP . 16397 1 57 . VAL . 16397 1 58 . LEU . 16397 1 59 . LEU . 16397 1 60 . ALA . 16397 1 61 . GLU . 16397 1 62 . HIS . 16397 1 63 . LYS . 16397 1 64 . ASN . 16397 1 65 . LYS . 16397 1 66 . THR . 16397 1 67 . ARG . 16397 1 68 . GLU . 16397 1 69 . LYS . 16397 1 70 . GLU . 16397 1 71 . LEU . 16397 1 72 . ILE . 16397 1 73 . ARG . 16397 1 74 . HIS . 16397 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 16397 1 . SER 2 2 16397 1 . LYS 3 3 16397 1 . PHE 4 4 16397 1 . LEU 5 5 16397 1 . ASN 6 6 16397 1 . LYS 7 7 16397 1 . ARG 8 8 16397 1 . LEU 9 9 16397 1 . SER 10 10 16397 1 . GLU 11 11 16397 1 . ARG 12 12 16397 1 . GLU 13 13 16397 1 . PHE 14 14 16397 1 . ASP 15 15 16397 1 . PRO 16 16 16397 1 . ASP 17 17 16397 1 . ILE 18 18 16397 1 . HIS 19 19 16397 1 . CYS 20 20 16397 1 . GLY 21 21 16397 1 . VAL 22 22 16397 1 . ILE 23 23 16397 1 . ASP 24 24 16397 1 . LEU 25 25 16397 1 . ASP 26 26 16397 1 . THR 27 27 16397 1 . LYS 28 28 16397 1 . LYS 29 29 16397 1 . PRO 30 30 16397 1 . CYS 31 31 16397 1 . THR 32 32 16397 1 . ARG 33 33 16397 1 . SER 34 34 16397 1 . LEU 35 35 16397 1 . THR 36 36 16397 1 . CYS 37 37 16397 1 . LYS 38 38 16397 1 . THR 39 39 16397 1 . HIS 40 40 16397 1 . SER 41 41 16397 1 . LEU 42 42 16397 1 . THR 43 43 16397 1 . GLN 44 44 16397 1 . ARG 45 45 16397 1 . ARG 46 46 16397 1 . ALA 47 47 16397 1 . VAL 48 48 16397 1 . GLN 49 49 16397 1 . GLY 50 50 16397 1 . ARG 51 51 16397 1 . ARG 52 52 16397 1 . LYS 53 53 16397 1 . ARG 54 54 16397 1 . PHE 55 55 16397 1 . ASP 56 56 16397 1 . VAL 57 57 16397 1 . LEU 58 58 16397 1 . LEU 59 59 16397 1 . ALA 60 60 16397 1 . GLU 61 61 16397 1 . HIS 62 62 16397 1 . LYS 63 63 16397 1 . ASN 64 64 16397 1 . LYS 65 65 16397 1 . THR 66 66 16397 1 . ARG 67 67 16397 1 . GLU 68 68 16397 1 . LYS 69 69 16397 1 . GLU 70 70 16397 1 . LEU 71 71 16397 1 . ILE 72 72 16397 1 . ARG 73 73 16397 1 . HIS 74 74 16397 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16397 _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 3 _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 . 16397 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 16397 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . ATXN7 . . . . 16397 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 16397 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 [DE3]' . . . . . . . . . . . . . . . pGEX-4T1 . . . . . . 16397 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 16397 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _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 Tue Jun 9 16:52:42 2009 ; _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=1/Zn/q+2 InChI InChI 1.02b 16397 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16397 ZN [Zn++] SMILES CACTVS 3.341 16397 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16397 ZN [Zn+2] SMILES ACDLabs 10.04 16397 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16397 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16397 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 16397 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16397 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 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 16397 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16397 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16397 1 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16397 1 3 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 16397 1 4 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 16397 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16397 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16397 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16397 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16397 2 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16397 2 3 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 16397 2 4 entity_1 'natural abundance' . . 1 $entity_1 . . 0.6 . . mM . . . . 16397 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16397 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16397 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16397 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.3 0.03 M 16397 1 pH 7.1 0.1 pH 16397 1 pressure 1 . atm 16397 1 temperature 295 0.4 K 16397 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16397 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details ATNOS/CANDID loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16397 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16397 1 'structure solution' 16397 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_DRX600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode DRX600 _NMR_spectrometer.Entry_ID 16397 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_AvanceIII _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode AvanceIII _NMR_spectrometer.Entry_ID 16397 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 16397 _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 DRX600 Bruker DRX . 600 . . . 16397 1 2 AvanceIII Bruker Avance . 950 . . . 16397 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 16397 _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 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX600 . . . . . . . . . . . . . . . . 16397 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX600 . . . . . . . . . . . . . . . . 16397 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX600 . . . . . . . . . . . . . . . . 16397 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX600 . . . . . . . . . . . . . . . . 16397 1 5 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX600 . . . . . . . . . . . . . . . . 16397 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX600 . . . . . . . . . . . . . . . . 16397 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $AvanceIII . . . . . . . . . . . . . . . . 16397 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $AvanceIII . . . . . . . . . . . . . . . . 16397 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16397 _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 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0000 . . . . . . . . . 16397 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16397 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 7 '2D 1H-1H NOESY' . . . 16397 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 LYS H H 1 8.502 0.020 . 1 . . . . 1 K H . 16397 1 2 . 1 1 3 3 LYS HA H 1 4.272 0.020 . 1 . . . . 1 K HA . 16397 1 3 . 1 1 3 3 LYS HB2 H 1 1.849 0.020 . 2 . . . . 1 K HB2 . 16397 1 4 . 1 1 3 3 LYS HB3 H 1 1.661 0.020 . 2 . . . . 1 K HB3 . 16397 1 5 . 1 1 3 3 LYS HD2 H 1 1.836 0.020 . 2 . . . . 1 K HD2 . 16397 1 6 . 1 1 3 3 LYS HD3 H 1 1.651 0.020 . 2 . . . . 1 K HD3 . 16397 1 7 . 1 1 3 3 LYS HE2 H 1 3.208 0.020 . 2 . . . . 1 K HE2 . 16397 1 8 . 1 1 3 3 LYS HE3 H 1 2.980 0.020 . 2 . . . . 1 K HE3 . 16397 1 9 . 1 1 3 3 LYS HG2 H 1 1.447 0.020 . 2 . . . . 1 K HG2 . 16397 1 10 . 1 1 3 3 LYS HG3 H 1 1.295 0.020 . 2 . . . . 1 K HG3 . 16397 1 11 . 1 1 4 4 PHE H H 1 8.255 0.020 . 1 . . . . 2 F H . 16397 1 12 . 1 1 4 4 PHE HA H 1 4.617 0.020 . 1 . . . . 2 F HA . 16397 1 13 . 1 1 4 4 PHE HB2 H 1 3.155 0.020 . 2 . . . . 2 F HB2 . 16397 1 14 . 1 1 4 4 PHE HB3 H 1 2.987 0.020 . 2 . . . . 2 F HB3 . 16397 1 15 . 1 1 4 4 PHE HD1 H 1 7.259 0.020 . 3 . . . . 2 F QD . 16397 1 16 . 1 1 4 4 PHE HD2 H 1 7.259 0.020 . 3 . . . . 2 F QD . 16397 1 17 . 1 1 4 4 PHE HE1 H 1 7.376 0.020 . 3 . . . . 2 F QE . 16397 1 18 . 1 1 4 4 PHE HE2 H 1 7.376 0.020 . 3 . . . . 2 F QE . 16397 1 19 . 1 1 4 4 PHE HZ H 1 7.335 0.020 . 1 . . . . 2 F HZ . 16397 1 20 . 1 1 5 5 LEU H H 1 8.122 0.020 . 1 . . . . 3 L H . 16397 1 21 . 1 1 5 5 LEU HA H 1 4.303 0.020 . 1 . . . . 3 L HA . 16397 1 22 . 1 1 5 5 LEU HB2 H 1 1.608 0.020 . 2 . . . . 3 L HB2 . 16397 1 23 . 1 1 5 5 LEU HB3 H 1 1.549 0.020 . 2 . . . . 3 L HB3 . 16397 1 24 . 1 1 5 5 LEU HD11 H 1 0.922 0.020 . . . . . . 3 L QD1 . 16397 1 25 . 1 1 5 5 LEU HD12 H 1 0.922 0.020 . . . . . . 3 L QD1 . 16397 1 26 . 1 1 5 5 LEU HD13 H 1 0.922 0.020 . . . . . . 3 L QD1 . 16397 1 27 . 1 1 5 5 LEU HD21 H 1 0.864 0.020 . . . . . . 3 L QD2 . 16397 1 28 . 1 1 5 5 LEU HD22 H 1 0.864 0.020 . . . . . . 3 L QD2 . 16397 1 29 . 1 1 5 5 LEU HD23 H 1 0.864 0.020 . . . . . . 3 L QD2 . 16397 1 30 . 1 1 5 5 LEU HG H 1 1.666 0.020 . 1 . . . . 3 L HG . 16397 1 31 . 1 1 6 6 ASN H H 1 8.342 0.020 . 1 . . . . 4 N H . 16397 1 32 . 1 1 6 6 ASN HA H 1 4.634 0.020 . 1 . . . . 4 N HA . 16397 1 33 . 1 1 6 6 ASN HB2 H 1 2.860 0.020 . 2 . . . . 4 N HB2 . 16397 1 34 . 1 1 6 6 ASN HB3 H 1 2.752 0.020 . 2 . . . . 4 N HB3 . 16397 1 35 . 1 1 6 6 ASN HD21 H 1 7.668 0.020 . 2 . . . . 4 N HD21 . 16397 1 36 . 1 1 6 6 ASN HD22 H 1 6.970 0.020 . 2 . . . . 4 N HD22 . 16397 1 37 . 1 1 7 7 LYS H H 1 8.250 0.020 . 1 . . . . 5 K H . 16397 1 38 . 1 1 7 7 LYS HA H 1 4.280 0.020 . 1 . . . . 5 K HA . 16397 1 39 . 1 1 7 7 LYS HB2 H 1 1.851 0.020 . 2 . . . . 5 K HB2 . 16397 1 40 . 1 1 7 7 LYS HB3 H 1 1.760 0.020 . 2 . . . . 5 K HB3 . 16397 1 41 . 1 1 7 7 LYS HD2 H 1 1.687 0.020 . 2 . . . . 5 K QD . 16397 1 42 . 1 1 7 7 LYS HD3 H 1 1.687 0.020 . 2 . . . . 5 K QD . 16397 1 43 . 1 1 7 7 LYS HG2 H 1 1.407 0.020 . 2 . . . . 5 K HG2 . 16397 1 44 . 1 1 7 7 LYS HG3 H 1 1.453 0.020 . 2 . . . . 5 K HG3 . 16397 1 45 . 1 1 8 8 ARG H H 1 8.411 0.020 . 1 . . . . 6 R H . 16397 1 46 . 1 1 8 8 ARG HA H 1 4.316 0.020 . 1 . . . . 6 R HA . 16397 1 47 . 1 1 8 8 ARG HB2 H 1 2.077 0.020 . 2 . . . . 6 R HB2 . 16397 1 48 . 1 1 8 8 ARG HB3 H 1 1.888 0.020 . 2 . . . . 6 R HB3 . 16397 1 49 . 1 1 8 8 ARG HG2 H 1 1.788 0.020 . 2 . . . . 6 R HG2 . 16397 1 50 . 1 1 8 8 ARG HG3 H 1 1.626 0.020 . 2 . . . . 6 R HG3 . 16397 1 51 . 1 1 9 9 LEU H H 1 8.335 0.020 . 1 . . . . 7 L H . 16397 1 52 . 1 1 9 9 LEU HA H 1 4.290 0.020 . 1 . . . . 7 L HA . 16397 1 53 . 1 1 9 9 LEU HB2 H 1 1.703 0.020 . 2 . . . . 7 L HB2 . 16397 1 54 . 1 1 9 9 LEU HB3 H 1 1.650 0.020 . 2 . . . . 7 L HB3 . 16397 1 55 . 1 1 9 9 LEU HD11 H 1 0.939 0.020 . . . . . . 7 L QD1 . 16397 1 56 . 1 1 9 9 LEU HD12 H 1 0.939 0.020 . . . . . . 7 L QD1 . 16397 1 57 . 1 1 9 9 LEU HD13 H 1 0.939 0.020 . . . . . . 7 L QD1 . 16397 1 58 . 1 1 9 9 LEU HD21 H 1 0.882 0.020 . . . . . . 7 L QD2 . 16397 1 59 . 1 1 9 9 LEU HD22 H 1 0.882 0.020 . . . . . . 7 L QD2 . 16397 1 60 . 1 1 9 9 LEU HD23 H 1 0.882 0.020 . . . . . . 7 L QD2 . 16397 1 61 . 1 1 9 9 LEU HG H 1 1.550 0.020 . 1 . . . . 7 L HG . 16397 1 62 . 1 1 10 10 SER H H 1 8.283 0.020 . 1 . . . . 8 S H . 16397 1 63 . 1 1 10 10 SER HA H 1 4.462 0.020 . 1 . . . . 8 S HA . 16397 1 64 . 1 1 10 10 SER HB2 H 1 3.929 0.020 . 2 . . . . 8 S HB2 . 16397 1 65 . 1 1 10 10 SER HB3 H 1 3.876 0.020 . 2 . . . . 8 S HB3 . 16397 1 66 . 1 1 11 11 GLU H H 1 8.305 0.020 . 1 . . . . 9 E H . 16397 1 67 . 1 1 11 11 GLU HA H 1 4.357 0.020 . 1 . . . . 9 E HA . 16397 1 68 . 1 1 11 11 GLU HB2 H 1 2.120 0.020 . 2 . . . . 9 E HB2 . 16397 1 69 . 1 1 11 11 GLU HB3 H 1 1.988 0.020 . 2 . . . . 9 E HB3 . 16397 1 70 . 1 1 11 11 GLU HG2 H 1 2.298 0.020 . 2 . . . . 9 E HG2 . 16397 1 71 . 1 1 11 11 GLU HG3 H 1 2.269 0.020 . 2 . . . . 9 E HG3 . 16397 1 72 . 1 1 12 12 ARG H H 1 8.146 0.020 . 1 . . . . 10 R H . 16397 1 73 . 1 1 12 12 ARG HA H 1 4.385 0.020 . 1 . . . . 10 R HA . 16397 1 74 . 1 1 12 12 ARG HB2 H 1 1.936 0.020 . 2 . . . . 10 R HB2 . 16397 1 75 . 1 1 12 12 ARG HB3 H 1 1.818 0.020 . 2 . . . . 10 R HB3 . 16397 1 76 . 1 1 12 12 ARG HD2 H 1 3.249 0.020 . 2 . . . . 10 R QD . 16397 1 77 . 1 1 12 12 ARG HD3 H 1 3.249 0.020 . 2 . . . . 10 R QD . 16397 1 78 . 1 1 12 12 ARG HG2 H 1 1.740 0.020 . 2 . . . . 10 R HG2 . 16397 1 79 . 1 1 12 12 ARG HG3 H 1 1.701 0.020 . 2 . . . . 10 R HG3 . 16397 1 80 . 1 1 13 13 GLU H H 1 8.463 0.020 . 1 . . . . 11 E H . 16397 1 81 . 1 1 13 13 GLU HA H 1 4.235 0.020 . 1 . . . . 11 E HA . 16397 1 82 . 1 1 13 13 GLU HB2 H 1 2.075 0.020 . 2 . . . . 11 E HB2 . 16397 1 83 . 1 1 13 13 GLU HB3 H 1 2.008 0.020 . 2 . . . . 11 E HB3 . 16397 1 84 . 1 1 13 13 GLU HG2 H 1 2.349 0.020 . 2 . . . . 11 E HG2 . 16397 1 85 . 1 1 13 13 GLU HG3 H 1 2.296 0.020 . 2 . . . . 11 E HG3 . 16397 1 86 . 1 1 14 14 PHE H H 1 8.233 0.020 . 1 . . . . 12 F H . 16397 1 87 . 1 1 14 14 PHE HA H 1 5.004 0.020 . 1 . . . . 12 F HA . 16397 1 88 . 1 1 14 14 PHE HB2 H 1 3.108 0.020 . 2 . . . . 12 F HB2 . 16397 1 89 . 1 1 14 14 PHE HB3 H 1 2.771 0.020 . 2 . . . . 12 F HB3 . 16397 1 90 . 1 1 14 14 PHE HD1 H 1 7.172 0.020 . 3 . . . . 12 F QD . 16397 1 91 . 1 1 14 14 PHE HD2 H 1 7.172 0.020 . 3 . . . . 12 F QD . 16397 1 92 . 1 1 14 14 PHE HE1 H 1 7.236 0.020 . 3 . . . . 12 F QE . 16397 1 93 . 1 1 14 14 PHE HE2 H 1 7.236 0.020 . 3 . . . . 12 F QE . 16397 1 94 . 1 1 15 15 ASP H H 1 11.165 0.020 . 1 . . . . 13 D H . 16397 1 95 . 1 1 15 15 ASP HA H 1 4.635 0.020 . 1 . . . . 13 D HA . 16397 1 96 . 1 1 15 15 ASP HB2 H 1 2.549 0.020 . 2 . . . . 13 D HB2 . 16397 1 97 . 1 1 15 15 ASP HB3 H 1 2.340 0.020 . 2 . . . . 13 D HB3 . 16397 1 98 . 1 1 16 16 PRO HA H 1 4.117 0.020 . 1 . . . . 14 P HA . 16397 1 99 . 1 1 16 16 PRO HB2 H 1 2.281 0.020 . 2 . . . . 14 P HB2 . 16397 1 100 . 1 1 16 16 PRO HB3 H 1 1.858 0.020 . 2 . . . . 14 P HB3 . 16397 1 101 . 1 1 16 16 PRO HD2 H 1 3.678 0.020 . 2 . . . . 14 P HD2 . 16397 1 102 . 1 1 16 16 PRO HD3 H 1 2.916 0.020 . 2 . . . . 14 P HD3 . 16397 1 103 . 1 1 16 16 PRO HG2 H 1 1.847 0.020 . 2 . . . . 14 P HG2 . 16397 1 104 . 1 1 16 16 PRO HG3 H 1 1.754 0.020 . 2 . . . . 14 P HG3 . 16397 1 105 . 1 1 17 17 ASP H H 1 8.340 0.020 . 1 . . . . 15 D H . 16397 1 106 . 1 1 17 17 ASP HA H 1 4.870 0.020 . 1 . . . . 15 D HA . 16397 1 107 . 1 1 17 17 ASP HB2 H 1 2.598 0.020 . 2 . . . . 15 D QB . 16397 1 108 . 1 1 17 17 ASP HB3 H 1 2.598 0.020 . 2 . . . . 15 D QB . 16397 1 109 . 1 1 18 18 ILE H H 1 7.182 0.020 . 1 . . . . 16 I H . 16397 1 110 . 1 1 18 18 ILE HA H 1 4.366 0.020 . 1 . . . . 16 I HA . 16397 1 111 . 1 1 18 18 ILE HB H 1 1.640 0.020 . 1 . . . . 16 I HB . 16397 1 112 . 1 1 18 18 ILE HD11 H 1 0.562 0.020 . . . . . . 16 I QD1 . 16397 1 113 . 1 1 18 18 ILE HD12 H 1 0.562 0.020 . . . . . . 16 I QD1 . 16397 1 114 . 1 1 18 18 ILE HD13 H 1 0.562 0.020 . . . . . . 16 I QD1 . 16397 1 115 . 1 1 18 18 ILE HG12 H 1 0.579 0.020 . 2 . . . . 16 I HG12 . 16397 1 116 . 1 1 18 18 ILE HG13 H 1 0.389 0.020 . 2 . . . . 16 I HG13 . 16397 1 117 . 1 1 18 18 ILE HG21 H 1 0.616 0.020 . . . . . . 16 I QG2 . 16397 1 118 . 1 1 18 18 ILE HG22 H 1 0.616 0.020 . . . . . . 16 I QG2 . 16397 1 119 . 1 1 18 18 ILE HG23 H 1 0.616 0.020 . . . . . . 16 I QG2 . 16397 1 120 . 1 1 19 19 HIS H H 1 7.856 0.020 . 1 . . . . 17 H H . 16397 1 121 . 1 1 19 19 HIS HA H 1 5.445 0.020 . 1 . . . . 17 H HA . 16397 1 122 . 1 1 19 19 HIS HB2 H 1 3.695 0.020 . 2 . . . . 17 H HB2 . 16397 1 123 . 1 1 19 19 HIS HB3 H 1 3.165 0.020 . 2 . . . . 17 H HB3 . 16397 1 124 . 1 1 19 19 HIS HD2 H 1 6.760 0.020 . 1 . . . . 17 H HD2 . 16397 1 125 . 1 1 19 19 HIS HE1 H 1 7.846 0.020 . 1 . . . . 17 H HE1 . 16397 1 126 . 1 1 20 20 CYS H H 1 8.373 0.020 . 1 . . . . 18 C H . 16397 1 127 . 1 1 20 20 CYS HA H 1 3.641 0.020 . 1 . . . . 18 C HA . 16397 1 128 . 1 1 20 20 CYS HB2 H 1 3.191 0.020 . 2 . . . . 18 C HB2 . 16397 1 129 . 1 1 20 20 CYS HB3 H 1 2.583 0.020 . 2 . . . . 18 C HB3 . 16397 1 130 . 1 1 21 21 GLY H H 1 9.084 0.020 . 1 . . . . 19 G H . 16397 1 131 . 1 1 21 21 GLY HA2 H 1 3.967 0.020 . 2 . . . . 19 G HA2 . 16397 1 132 . 1 1 21 21 GLY HA3 H 1 3.373 0.020 . 2 . . . . 19 G HA3 . 16397 1 133 . 1 1 22 22 VAL H H 1 7.825 0.020 . 1 . . . . 20 V H . 16397 1 134 . 1 1 22 22 VAL HA H 1 3.319 0.020 . 1 . . . . 20 V HA . 16397 1 135 . 1 1 22 22 VAL HB H 1 0.637 0.020 . 1 . . . . 20 V HB . 16397 1 136 . 1 1 22 22 VAL HG11 H 1 0.627 0.020 . . . . . . 20 V QG1 . 16397 1 137 . 1 1 22 22 VAL HG12 H 1 0.627 0.020 . . . . . . 20 V QG1 . 16397 1 138 . 1 1 22 22 VAL HG13 H 1 0.627 0.020 . . . . . . 20 V QG1 . 16397 1 139 . 1 1 22 22 VAL HG21 H 1 0.412 0.020 . . . . . . 20 V QG2 . 16397 1 140 . 1 1 22 22 VAL HG22 H 1 0.412 0.020 . . . . . . 20 V QG2 . 16397 1 141 . 1 1 22 22 VAL HG23 H 1 0.412 0.020 . . . . . . 20 V QG2 . 16397 1 142 . 1 1 23 23 ILE H H 1 8.154 0.020 . 1 . . . . 21 I H . 16397 1 143 . 1 1 23 23 ILE HA H 1 3.470 0.020 . 1 . . . . 21 I HA . 16397 1 144 . 1 1 23 23 ILE HB H 1 1.633 0.020 . 1 . . . . 21 I HB . 16397 1 145 . 1 1 23 23 ILE HD11 H 1 0.577 0.020 . . . . . . 21 I QD1 . 16397 1 146 . 1 1 23 23 ILE HD12 H 1 0.577 0.020 . . . . . . 21 I QD1 . 16397 1 147 . 1 1 23 23 ILE HD13 H 1 0.577 0.020 . . . . . . 21 I QD1 . 16397 1 148 . 1 1 23 23 ILE HG12 H 1 1.399 0.020 . 2 . . . . 21 I HG12 . 16397 1 149 . 1 1 23 23 ILE HG13 H 1 0.958 0.020 . 2 . . . . 21 I HG13 . 16397 1 150 . 1 1 23 23 ILE HG21 H 1 0.474 0.020 . . . . . . 21 I QG2 . 16397 1 151 . 1 1 23 23 ILE HG22 H 1 0.474 0.020 . . . . . . 21 I QG2 . 16397 1 152 . 1 1 23 23 ILE HG23 H 1 0.474 0.020 . . . . . . 21 I QG2 . 16397 1 153 . 1 1 24 24 ASP H H 1 7.771 0.020 . 1 . . . . 22 D H . 16397 1 154 . 1 1 24 24 ASP HA H 1 4.542 0.020 . 1 . . . . 22 D HA . 16397 1 155 . 1 1 24 24 ASP HB2 H 1 3.246 0.020 . 2 . . . . 22 D HB2 . 16397 1 156 . 1 1 24 24 ASP HB3 H 1 2.577 0.020 . 2 . . . . 22 D HB3 . 16397 1 157 . 1 1 25 25 LEU H H 1 8.731 0.020 . 1 . . . . 23 L H . 16397 1 158 . 1 1 25 25 LEU HA H 1 3.954 0.020 . 1 . . . . 23 L HA . 16397 1 159 . 1 1 25 25 LEU HB2 H 1 1.752 0.020 . 2 . . . . 23 L HB2 . 16397 1 160 . 1 1 25 25 LEU HB3 H 1 1.561 0.020 . 2 . . . . 23 L HB3 . 16397 1 161 . 1 1 25 25 LEU HD11 H 1 0.943 0.020 . . . . . . 23 L QD1 . 16397 1 162 . 1 1 25 25 LEU HD12 H 1 0.943 0.020 . . . . . . 23 L QD1 . 16397 1 163 . 1 1 25 25 LEU HD13 H 1 0.943 0.020 . . . . . . 23 L QD1 . 16397 1 164 . 1 1 25 25 LEU HD21 H 1 0.853 0.020 . . . . . . 23 L QD2 . 16397 1 165 . 1 1 25 25 LEU HD22 H 1 0.853 0.020 . . . . . . 23 L QD2 . 16397 1 166 . 1 1 25 25 LEU HD23 H 1 0.853 0.020 . . . . . . 23 L QD2 . 16397 1 167 . 1 1 25 25 LEU HG H 1 1.743 0.020 . 1 . . . . 23 L HG . 16397 1 168 . 1 1 26 26 ASP H H 1 8.514 0.020 . 1 . . . . 24 D H . 16397 1 169 . 1 1 26 26 ASP HA H 1 4.647 0.020 . 1 . . . . 24 D HA . 16397 1 170 . 1 1 26 26 ASP HB2 H 1 2.814 0.020 . 2 . . . . 24 D HB2 . 16397 1 171 . 1 1 26 26 ASP HB3 H 1 2.706 0.020 . 2 . . . . 24 D HB3 . 16397 1 172 . 1 1 27 27 THR H H 1 8.310 0.020 . 1 . . . . 25 T H . 16397 1 173 . 1 1 27 27 THR HA H 1 4.238 0.020 . 1 . . . . 25 T HA . 16397 1 174 . 1 1 27 27 THR HB H 1 4.264 0.020 . 1 . . . . 25 T HB . 16397 1 175 . 1 1 27 27 THR HG21 H 1 1.211 0.020 . . . . . . 25 T QG2 . 16397 1 176 . 1 1 27 27 THR HG22 H 1 1.211 0.020 . . . . . . 25 T QG2 . 16397 1 177 . 1 1 27 27 THR HG23 H 1 1.211 0.020 . . . . . . 25 T QG2 . 16397 1 178 . 1 1 28 28 LYS H H 1 8.328 0.020 . 1 . . . . 26 K H . 16397 1 179 . 1 1 28 28 LYS HA H 1 3.781 0.020 . 1 . . . . 26 K HA . 16397 1 180 . 1 1 28 28 LYS HB2 H 1 2.108 0.020 . 2 . . . . 26 K HB2 . 16397 1 181 . 1 1 28 28 LYS HB3 H 1 1.964 0.020 . 2 . . . . 26 K HB3 . 16397 1 182 . 1 1 28 28 LYS HD2 H 1 1.631 0.020 . 2 . . . . 26 K HD2 . 16397 1 183 . 1 1 28 28 LYS HD3 H 1 1.567 0.020 . 2 . . . . 26 K HD3 . 16397 1 184 . 1 1 28 28 LYS HE2 H 1 2.992 0.020 . 2 . . . . 26 K HE2 . 16397 1 185 . 1 1 28 28 LYS HE3 H 1 2.949 0.020 . 2 . . . . 26 K HE3 . 16397 1 186 . 1 1 28 28 LYS HG2 H 1 1.331 0.020 . 2 . . . . 26 K HG2 . 16397 1 187 . 1 1 28 28 LYS HG3 H 1 1.266 0.020 . 2 . . . . 26 K HG3 . 16397 1 188 . 1 1 29 29 LYS H H 1 7.835 0.020 . 1 . . . . 27 K H . 16397 1 189 . 1 1 29 29 LYS HA H 1 4.678 0.020 . 1 . . . . 27 K HA . 16397 1 190 . 1 1 29 29 LYS HB2 H 1 1.786 0.020 . 2 . . . . 27 K HB2 . 16397 1 191 . 1 1 29 29 LYS HB3 H 1 1.478 0.020 . 2 . . . . 27 K HB3 . 16397 1 192 . 1 1 29 29 LYS HD2 H 1 1.664 0.020 . 2 . . . . 27 K HD2 . 16397 1 193 . 1 1 29 29 LYS HD3 H 1 1.440 0.020 . 2 . . . . 27 K HD3 . 16397 1 194 . 1 1 29 29 LYS HE2 H 1 2.994 0.020 . 2 . . . . 27 K QE . 16397 1 195 . 1 1 29 29 LYS HE3 H 1 2.994 0.020 . 2 . . . . 27 K QE . 16397 1 196 . 1 1 29 29 LYS HG2 H 1 1.465 0.020 . 2 . . . . 27 K HG2 . 16397 1 197 . 1 1 29 29 LYS HG3 H 1 1.338 0.020 . 2 . . . . 27 K HG3 . 16397 1 198 . 1 1 30 30 PRO HA H 1 3.645 0.020 . 1 . . . . 28 P HA . 16397 1 199 . 1 1 30 30 PRO HB2 H 1 1.179 0.020 . 2 . . . . 28 P HB2 . 16397 1 200 . 1 1 30 30 PRO HB3 H 1 0.482 0.020 . 2 . . . . 28 P HB3 . 16397 1 201 . 1 1 30 30 PRO HD2 H 1 3.520 0.020 . 2 . . . . 28 P HD2 . 16397 1 202 . 1 1 30 30 PRO HD3 H 1 3.432 0.020 . 2 . . . . 28 P HD3 . 16397 1 203 . 1 1 30 30 PRO HG2 H 1 1.450 0.020 . 2 . . . . 28 P HG2 . 16397 1 204 . 1 1 30 30 PRO HG3 H 1 1.379 0.020 . 2 . . . . 28 P HG3 . 16397 1 205 . 1 1 31 31 CYS H H 1 8.139 0.020 . 1 . . . . 29 C H . 16397 1 206 . 1 1 31 31 CYS HA H 1 4.144 0.020 . 1 . . . . 29 C HA . 16397 1 207 . 1 1 31 31 CYS HB2 H 1 2.966 0.020 . 2 . . . . 29 C HB2 . 16397 1 208 . 1 1 31 31 CYS HB3 H 1 2.861 0.020 . 2 . . . . 29 C HB3 . 16397 1 209 . 1 1 32 32 THR H H 1 8.220 0.020 . 1 . . . . 30 T H . 16397 1 210 . 1 1 32 32 THR HA H 1 4.447 0.020 . 1 . . . . 30 T HA . 16397 1 211 . 1 1 32 32 THR HB H 1 4.064 0.020 . 1 . . . . 30 T HB . 16397 1 212 . 1 1 32 32 THR HG1 H 1 7.732 0.020 . 1 . . . . 30 T HG1 . 16397 1 213 . 1 1 32 32 THR HG21 H 1 0.895 0.020 . . . . . . 30 T QG2 . 16397 1 214 . 1 1 32 32 THR HG22 H 1 0.895 0.020 . . . . . . 30 T QG2 . 16397 1 215 . 1 1 32 32 THR HG23 H 1 0.895 0.020 . . . . . . 30 T QG2 . 16397 1 216 . 1 1 33 33 ARG H H 1 8.606 0.020 . 1 . . . . 31 R H . 16397 1 217 . 1 1 33 33 ARG HA H 1 4.581 0.020 . 1 . . . . 31 R HA . 16397 1 218 . 1 1 33 33 ARG HB2 H 1 2.449 0.020 . 2 . . . . 31 R HB2 . 16397 1 219 . 1 1 33 33 ARG HB3 H 1 2.154 0.020 . 2 . . . . 31 R HB3 . 16397 1 220 . 1 1 33 33 ARG HD2 H 1 3.610 0.020 . 2 . . . . 31 R HD2 . 16397 1 221 . 1 1 33 33 ARG HD3 H 1 3.440 0.020 . 2 . . . . 31 R HD3 . 16397 1 222 . 1 1 33 33 ARG HG2 H 1 2.027 0.020 . 2 . . . . 31 R HG2 . 16397 1 223 . 1 1 33 33 ARG HG3 H 1 1.806 0.020 . 2 . . . . 31 R HG3 . 16397 1 224 . 1 1 34 34 SER H H 1 8.258 0.020 . 1 . . . . 32 S H . 16397 1 225 . 1 1 34 34 SER HA H 1 4.780 0.020 . 1 . . . . 32 S HA . 16397 1 226 . 1 1 34 34 SER HB2 H 1 4.311 0.020 . 2 . . . . 32 S HB2 . 16397 1 227 . 1 1 34 34 SER HB3 H 1 4.035 0.020 . 2 . . . . 32 S HB3 . 16397 1 228 . 1 1 35 35 LEU H H 1 7.573 0.020 . 1 . . . . 33 L H . 16397 1 229 . 1 1 35 35 LEU HA H 1 3.914 0.020 . 1 . . . . 33 L HA . 16397 1 230 . 1 1 35 35 LEU HB2 H 1 1.421 0.020 . 2 . . . . 33 L HB2 . 16397 1 231 . 1 1 35 35 LEU HB3 H 1 1.241 0.020 . 2 . . . . 33 L HB3 . 16397 1 232 . 1 1 35 35 LEU HD11 H 1 0.648 0.020 . . . . . . 33 L QD1 . 16397 1 233 . 1 1 35 35 LEU HD12 H 1 0.648 0.020 . . . . . . 33 L QD1 . 16397 1 234 . 1 1 35 35 LEU HD13 H 1 0.648 0.020 . . . . . . 33 L QD1 . 16397 1 235 . 1 1 35 35 LEU HD21 H 1 0.648 0.020 . . . . . . 33 L QD2 . 16397 1 236 . 1 1 35 35 LEU HD22 H 1 0.648 0.020 . . . . . . 33 L QD2 . 16397 1 237 . 1 1 35 35 LEU HD23 H 1 0.648 0.020 . . . . . . 33 L QD2 . 16397 1 238 . 1 1 35 35 LEU HG H 1 1.531 0.020 . 1 . . . . 33 L HG . 16397 1 239 . 1 1 36 36 THR H H 1 7.501 0.020 . 1 . . . . 34 T H . 16397 1 240 . 1 1 36 36 THR HA H 1 4.139 0.020 . 1 . . . . 34 T HA . 16397 1 241 . 1 1 36 36 THR HB H 1 4.641 0.020 . 1 . . . . 34 T HB . 16397 1 242 . 1 1 36 36 THR HG21 H 1 1.102 0.020 . . . . . . 34 T QG2 . 16397 1 243 . 1 1 36 36 THR HG22 H 1 1.102 0.020 . . . . . . 34 T QG2 . 16397 1 244 . 1 1 36 36 THR HG23 H 1 1.102 0.020 . . . . . . 34 T QG2 . 16397 1 245 . 1 1 37 37 CYS H H 1 7.166 0.020 . 1 . . . . 35 C H . 16397 1 246 . 1 1 37 37 CYS HA H 1 3.970 0.020 . 1 . . . . 35 C HA . 16397 1 247 . 1 1 37 37 CYS HB2 H 1 3.381 0.020 . 2 . . . . 35 C HB2 . 16397 1 248 . 1 1 37 37 CYS HB3 H 1 3.144 0.020 . 2 . . . . 35 C HB3 . 16397 1 249 . 1 1 38 38 LYS H H 1 8.176 0.020 . 1 . . . . 36 K H . 16397 1 250 . 1 1 38 38 LYS HA H 1 4.405 0.020 . 1 . . . . 36 K HA . 16397 1 251 . 1 1 38 38 LYS HB2 H 1 1.986 0.020 . 2 . . . . 36 K HB2 . 16397 1 252 . 1 1 38 38 LYS HB3 H 1 1.783 0.020 . 2 . . . . 36 K HB3 . 16397 1 253 . 1 1 38 38 LYS HD2 H 1 1.733 0.020 . 2 . . . . 36 K QD . 16397 1 254 . 1 1 38 38 LYS HD3 H 1 1.733 0.020 . 2 . . . . 36 K QD . 16397 1 255 . 1 1 38 38 LYS HE2 H 1 3.222 0.020 . 2 . . . . 36 K HE2 . 16397 1 256 . 1 1 38 38 LYS HE3 H 1 3.070 0.020 . 2 . . . . 36 K HE3 . 16397 1 257 . 1 1 38 38 LYS HG2 H 1 1.668 0.020 . 2 . . . . 36 K HG2 . 16397 1 258 . 1 1 38 38 LYS HG3 H 1 1.556 0.020 . 2 . . . . 36 K HG3 . 16397 1 259 . 1 1 39 39 THR H H 1 9.209 0.020 . 1 . . . . 37 T H . 16397 1 260 . 1 1 39 39 THR HA H 1 3.907 0.020 . 1 . . . . 37 T HA . 16397 1 261 . 1 1 39 39 THR HB H 1 3.467 0.020 . 1 . . . . 37 T HB . 16397 1 262 . 1 1 39 39 THR HG21 H 1 0.566 0.020 . . . . . . 37 T QG2 . 16397 1 263 . 1 1 39 39 THR HG22 H 1 0.566 0.020 . . . . . . 37 T QG2 . 16397 1 264 . 1 1 39 39 THR HG23 H 1 0.566 0.020 . . . . . . 37 T QG2 . 16397 1 265 . 1 1 40 40 HIS H H 1 8.336 0.020 . 1 . . . . 38 H H . 16397 1 266 . 1 1 40 40 HIS HA H 1 4.806 0.020 . 1 . . . . 38 H HA . 16397 1 267 . 1 1 40 40 HIS HB2 H 1 2.971 0.020 . 2 . . . . 38 H HB2 . 16397 1 268 . 1 1 40 40 HIS HB3 H 1 2.860 0.020 . 2 . . . . 38 H HB3 . 16397 1 269 . 1 1 40 40 HIS HD2 H 1 7.202 0.020 . 1 . . . . 38 H HD2 . 16397 1 270 . 1 1 40 40 HIS HE1 H 1 7.961 0.020 . 1 . . . . 38 H HE1 . 16397 1 271 . 1 1 41 41 SER H H 1 9.107 0.020 . 1 . . . . 39 S H . 16397 1 272 . 1 1 41 41 SER HA H 1 4.467 0.020 . 1 . . . . 39 S HA . 16397 1 273 . 1 1 41 41 SER HB2 H 1 4.440 0.020 . 2 . . . . 39 S HB2 . 16397 1 274 . 1 1 41 41 SER HB3 H 1 4.100 0.020 . 2 . . . . 39 S HB3 . 16397 1 275 . 1 1 42 42 LEU H H 1 9.107 0.020 . 1 . . . . 40 L H . 16397 1 276 . 1 1 42 42 LEU HA H 1 3.905 0.020 . 1 . . . . 40 L HA . 16397 1 277 . 1 1 42 42 LEU HB2 H 1 1.791 0.020 . 2 . . . . 40 L HB2 . 16397 1 278 . 1 1 42 42 LEU HB3 H 1 1.649 0.020 . 2 . . . . 40 L HB3 . 16397 1 279 . 1 1 42 42 LEU HD11 H 1 1.084 0.020 . . . . . . 40 L QD1 . 16397 1 280 . 1 1 42 42 LEU HD12 H 1 1.084 0.020 . . . . . . 40 L QD1 . 16397 1 281 . 1 1 42 42 LEU HD13 H 1 1.084 0.020 . . . . . . 40 L QD1 . 16397 1 282 . 1 1 42 42 LEU HD21 H 1 1.044 0.020 . . . . . . 40 L QD2 . 16397 1 283 . 1 1 42 42 LEU HD22 H 1 1.044 0.020 . . . . . . 40 L QD2 . 16397 1 284 . 1 1 42 42 LEU HD23 H 1 1.044 0.020 . . . . . . 40 L QD2 . 16397 1 285 . 1 1 42 42 LEU HG H 1 1.672 0.020 . 1 . . . . 40 L HG . 16397 1 286 . 1 1 43 43 THR H H 1 8.108 0.020 . 1 . . . . 41 T H . 16397 1 287 . 1 1 43 43 THR HA H 1 3.762 0.020 . 1 . . . . 41 T HA . 16397 1 288 . 1 1 43 43 THR HB H 1 4.035 0.020 . 1 . . . . 41 T HB . 16397 1 289 . 1 1 43 43 THR HG21 H 1 1.214 0.020 . . . . . . 41 T QG2 . 16397 1 290 . 1 1 43 43 THR HG22 H 1 1.214 0.020 . . . . . . 41 T QG2 . 16397 1 291 . 1 1 43 43 THR HG23 H 1 1.214 0.020 . . . . . . 41 T QG2 . 16397 1 292 . 1 1 44 44 GLN H H 1 7.741 0.020 . 1 . . . . 42 Q H . 16397 1 293 . 1 1 44 44 GLN HA H 1 3.965 0.020 . 1 . . . . 42 Q HA . 16397 1 294 . 1 1 44 44 GLN HB2 H 1 2.302 0.020 . 2 . . . . 42 Q HB2 . 16397 1 295 . 1 1 44 44 GLN HB3 H 1 1.946 0.020 . 2 . . . . 42 Q HB3 . 16397 1 296 . 1 1 44 44 GLN HE21 H 1 7.640 0.020 . 2 . . . . 42 Q HE21 . 16397 1 297 . 1 1 44 44 GLN HE22 H 1 7.121 0.020 . 2 . . . . 42 Q HE22 . 16397 1 298 . 1 1 44 44 GLN HG2 H 1 2.459 0.020 . 2 . . . . 42 Q HG2 . 16397 1 299 . 1 1 44 44 GLN HG3 H 1 2.292 0.020 . 2 . . . . 42 Q HG3 . 16397 1 300 . 1 1 45 45 ARG H H 1 8.358 0.020 . 1 . . . . 43 R H . 16397 1 301 . 1 1 45 45 ARG HA H 1 3.518 0.020 . 1 . . . . 43 R HA . 16397 1 302 . 1 1 45 45 ARG HB2 H 1 1.421 0.020 . 2 . . . . 43 R HB2 . 16397 1 303 . 1 1 45 45 ARG HB3 H 1 0.762 0.020 . 2 . . . . 43 R HB3 . 16397 1 304 . 1 1 45 45 ARG HD2 H 1 3.886 0.020 . 2 . . . . 43 R HD2 . 16397 1 305 . 1 1 45 45 ARG HD3 H 1 3.270 0.020 . 2 . . . . 43 R HD3 . 16397 1 306 . 1 1 45 45 ARG HE H 1 5.811 0.020 . 1 . . . . 43 R HE . 16397 1 307 . 1 1 45 45 ARG HG2 H 1 2.192 0.020 . 2 . . . . 43 R HG2 . 16397 1 308 . 1 1 45 45 ARG HG3 H 1 1.279 0.020 . 2 . . . . 43 R HG3 . 16397 1 309 . 1 1 46 46 ARG H H 1 8.503 0.020 . 1 . . . . 44 R H . 16397 1 310 . 1 1 46 46 ARG HA H 1 3.624 0.020 . 1 . . . . 44 R HA . 16397 1 311 . 1 1 46 46 ARG HB2 H 1 1.984 0.020 . 2 . . . . 44 R HB2 . 16397 1 312 . 1 1 46 46 ARG HB3 H 1 1.773 0.020 . 2 . . . . 44 R HB3 . 16397 1 313 . 1 1 46 46 ARG HD2 H 1 3.201 0.020 . 2 . . . . 44 R HD2 . 16397 1 314 . 1 1 46 46 ARG HD3 H 1 3.052 0.020 . 2 . . . . 44 R HD3 . 16397 1 315 . 1 1 46 46 ARG HE H 1 8.645 0.020 . 1 . . . . 44 R HE . 16397 1 316 . 1 1 46 46 ARG HG2 H 1 1.827 0.020 . 2 . . . . 44 R HG2 . 16397 1 317 . 1 1 46 46 ARG HG3 H 1 1.796 0.020 . 2 . . . . 44 R HG3 . 16397 1 318 . 1 1 47 47 ALA H H 1 7.056 0.020 . 1 . . . . 45 A H . 16397 1 319 . 1 1 47 47 ALA HA H 1 4.338 0.020 . 1 . . . . 45 A HA . 16397 1 320 . 1 1 47 47 ALA HB1 H 1 1.478 0.020 . . . . . . 45 A QB . 16397 1 321 . 1 1 47 47 ALA HB2 H 1 1.478 0.020 . . . . . . 45 A QB . 16397 1 322 . 1 1 47 47 ALA HB3 H 1 1.478 0.020 . . . . . . 45 A QB . 16397 1 323 . 1 1 48 48 VAL H H 1 6.753 0.020 . 1 . . . . 46 V H . 16397 1 324 . 1 1 48 48 VAL HA H 1 3.751 0.020 . 1 . . . . 46 V HA . 16397 1 325 . 1 1 48 48 VAL HB H 1 1.963 0.020 . 1 . . . . 46 V HB . 16397 1 326 . 1 1 48 48 VAL HG11 H 1 1.147 0.020 . . . . . . 46 V QG1 . 16397 1 327 . 1 1 48 48 VAL HG12 H 1 1.147 0.020 . . . . . . 46 V QG1 . 16397 1 328 . 1 1 48 48 VAL HG13 H 1 1.147 0.020 . . . . . . 46 V QG1 . 16397 1 329 . 1 1 48 48 VAL HG21 H 1 1.089 0.020 . . . . . . 46 V QG2 . 16397 1 330 . 1 1 48 48 VAL HG22 H 1 1.089 0.020 . . . . . . 46 V QG2 . 16397 1 331 . 1 1 48 48 VAL HG23 H 1 1.089 0.020 . . . . . . 46 V QG2 . 16397 1 332 . 1 1 49 49 GLN H H 1 9.043 0.020 . 1 . . . . 47 Q H . 16397 1 333 . 1 1 49 49 GLN HA H 1 4.554 0.020 . 1 . . . . 47 Q HA . 16397 1 334 . 1 1 49 49 GLN HB2 H 1 2.239 0.020 . 2 . . . . 47 Q HB2 . 16397 1 335 . 1 1 49 49 GLN HB3 H 1 2.034 0.020 . 2 . . . . 47 Q HB3 . 16397 1 336 . 1 1 49 49 GLN HE21 H 1 7.512 0.020 . 2 . . . . 47 Q HE21 . 16397 1 337 . 1 1 49 49 GLN HE22 H 1 6.941 0.020 . 2 . . . . 47 Q HE22 . 16397 1 338 . 1 1 49 49 GLN HG2 H 1 2.528 0.020 . 2 . . . . 47 Q HG2 . 16397 1 339 . 1 1 49 49 GLN HG3 H 1 2.489 0.020 . 2 . . . . 47 Q HG3 . 16397 1 340 . 1 1 50 50 GLY H H 1 8.473 0.020 . 1 . . . . 48 G H . 16397 1 341 . 1 1 50 50 GLY HA2 H 1 4.199 0.020 . 2 . . . . 48 G HA2 . 16397 1 342 . 1 1 50 50 GLY HA3 H 1 3.686 0.020 . 2 . . . . 48 G HA3 . 16397 1 343 . 1 1 51 51 ARG H H 1 8.427 0.020 . 1 . . . . 49 R H . 16397 1 344 . 1 1 51 51 ARG HA H 1 4.309 0.020 . 1 . . . . 49 R HA . 16397 1 345 . 1 1 51 51 ARG HB2 H 1 2.077 0.020 . 2 . . . . 49 R HB2 . 16397 1 346 . 1 1 51 51 ARG HB3 H 1 1.890 0.020 . 2 . . . . 49 R HB3 . 16397 1 347 . 1 1 51 51 ARG HD2 H 1 3.517 0.020 . 2 . . . . 49 R HD2 . 16397 1 348 . 1 1 51 51 ARG HD3 H 1 3.037 0.020 . 2 . . . . 49 R HD3 . 16397 1 349 . 1 1 51 51 ARG HE H 1 8.115 0.020 . 1 . . . . 49 R HE . 16397 1 350 . 1 1 51 51 ARG HG2 H 1 1.832 0.020 . 2 . . . . 49 R HG2 . 16397 1 351 . 1 1 51 51 ARG HG3 H 1 1.525 0.020 . 2 . . . . 49 R HG3 . 16397 1 352 . 1 1 51 51 ARG HH11 H 1 8.387 0.020 . 2 . . . . 49 R HH11 . 16397 1 353 . 1 1 51 51 ARG HH12 H 1 7.580 0.020 . 2 . . . . 49 R HH12 . 16397 1 354 . 1 1 51 51 ARG HH21 H 1 8.462 0.020 . 2 . . . . 49 R HH21 . 16397 1 355 . 1 1 51 51 ARG HH22 H 1 6.726 0.020 . 2 . . . . 49 R HH22 . 16397 1 356 . 1 1 52 52 ARG H H 1 10.383 0.020 . 1 . . . . 50 R H . 16397 1 357 . 1 1 52 52 ARG HA H 1 4.146 0.020 . 1 . . . . 50 R HA . 16397 1 358 . 1 1 52 52 ARG HB2 H 1 2.154 0.020 . 2 . . . . 50 R HB2 . 16397 1 359 . 1 1 52 52 ARG HB3 H 1 1.893 0.020 . 2 . . . . 50 R HB3 . 16397 1 360 . 1 1 52 52 ARG HD2 H 1 3.204 0.020 . 2 . . . . 50 R QD . 16397 1 361 . 1 1 52 52 ARG HD3 H 1 3.204 0.020 . 2 . . . . 50 R QD . 16397 1 362 . 1 1 52 52 ARG HG2 H 1 1.665 0.020 . 2 . . . . 50 R HG2 . 16397 1 363 . 1 1 52 52 ARG HG3 H 1 1.613 0.020 . 2 . . . . 50 R HG3 . 16397 1 364 . 1 1 53 53 LYS H H 1 7.371 0.020 . 1 . . . . 51 K H . 16397 1 365 . 1 1 53 53 LYS HA H 1 4.497 0.020 . 1 . . . . 51 K HA . 16397 1 366 . 1 1 53 53 LYS HB2 H 1 1.860 0.020 . 2 . . . . 51 K HB2 . 16397 1 367 . 1 1 53 53 LYS HB3 H 1 1.422 0.020 . 2 . . . . 51 K HB3 . 16397 1 368 . 1 1 53 53 LYS HD2 H 1 1.470 0.020 . 2 . . . . 51 K HD2 . 16397 1 369 . 1 1 53 53 LYS HD3 H 1 1.536 0.020 . 2 . . . . 51 K HD3 . 16397 1 370 . 1 1 53 53 LYS HE2 H 1 2.878 0.020 . 2 . . . . 51 K QE . 16397 1 371 . 1 1 53 53 LYS HE3 H 1 2.878 0.020 . 2 . . . . 51 K QE . 16397 1 372 . 1 1 53 53 LYS HG2 H 1 1.407 0.020 . 2 . . . . 51 K HG2 . 16397 1 373 . 1 1 53 53 LYS HG3 H 1 1.333 0.020 . 2 . . . . 51 K HG3 . 16397 1 374 . 1 1 54 54 ARG H H 1 8.334 0.020 . 1 . . . . 52 R H . 16397 1 375 . 1 1 54 54 ARG HA H 1 4.217 0.020 . 1 . . . . 52 R HA . 16397 1 376 . 1 1 54 54 ARG HB2 H 1 2.136 0.020 . 2 . . . . 52 R HB2 . 16397 1 377 . 1 1 54 54 ARG HB3 H 1 1.919 0.020 . 2 . . . . 52 R HB3 . 16397 1 378 . 1 1 54 54 ARG HD2 H 1 3.371 0.020 . 2 . . . . 52 R QD . 16397 1 379 . 1 1 54 54 ARG HD3 H 1 3.371 0.020 . 2 . . . . 52 R QD . 16397 1 380 . 1 1 54 54 ARG HG2 H 1 1.922 0.020 . 2 . . . . 52 R HG2 . 16397 1 381 . 1 1 54 54 ARG HG3 H 1 1.847 0.020 . 2 . . . . 52 R HG3 . 16397 1 382 . 1 1 55 55 PHE H H 1 9.379 0.020 . 1 . . . . 53 F H . 16397 1 383 . 1 1 55 55 PHE HA H 1 3.927 0.020 . 1 . . . . 53 F HA . 16397 1 384 . 1 1 55 55 PHE HB2 H 1 3.504 0.020 . 2 . . . . 53 F HB2 . 16397 1 385 . 1 1 55 55 PHE HB3 H 1 3.026 0.020 . 2 . . . . 53 F HB3 . 16397 1 386 . 1 1 55 55 PHE HD1 H 1 7.119 0.020 . 3 . . . . 53 F QD . 16397 1 387 . 1 1 55 55 PHE HD2 H 1 7.119 0.020 . 3 . . . . 53 F QD . 16397 1 388 . 1 1 55 55 PHE HE1 H 1 7.343 0.020 . 3 . . . . 53 F QE . 16397 1 389 . 1 1 55 55 PHE HE2 H 1 7.343 0.020 . 3 . . . . 53 F QE . 16397 1 390 . 1 1 55 55 PHE HZ H 1 7.525 0.020 . 1 . . . . 53 F HZ . 16397 1 391 . 1 1 56 56 ASP H H 1 8.988 0.020 . 1 . . . . 54 D H . 16397 1 392 . 1 1 56 56 ASP HA H 1 3.970 0.020 . 1 . . . . 54 D HA . 16397 1 393 . 1 1 56 56 ASP HB2 H 1 2.691 0.020 . 2 . . . . 54 D HB2 . 16397 1 394 . 1 1 56 56 ASP HB3 H 1 2.475 0.020 . 2 . . . . 54 D HB3 . 16397 1 395 . 1 1 57 57 VAL H H 1 7.143 0.020 . 1 . . . . 55 V H . 16397 1 396 . 1 1 57 57 VAL HA H 1 3.737 0.020 . 1 . . . . 55 V HA . 16397 1 397 . 1 1 57 57 VAL HB H 1 2.210 0.020 . 1 . . . . 55 V HB . 16397 1 398 . 1 1 57 57 VAL HG11 H 1 1.027 0.020 . . . . . . 55 V QG1 . 16397 1 399 . 1 1 57 57 VAL HG12 H 1 1.027 0.020 . . . . . . 55 V QG1 . 16397 1 400 . 1 1 57 57 VAL HG13 H 1 1.027 0.020 . . . . . . 55 V QG1 . 16397 1 401 . 1 1 57 57 VAL HG21 H 1 0.943 0.020 . . . . . . 55 V QG2 . 16397 1 402 . 1 1 57 57 VAL HG22 H 1 0.943 0.020 . . . . . . 55 V QG2 . 16397 1 403 . 1 1 57 57 VAL HG23 H 1 0.943 0.020 . . . . . . 55 V QG2 . 16397 1 404 . 1 1 58 58 LEU H H 1 7.670 0.020 . 1 . . . . 56 L H . 16397 1 405 . 1 1 58 58 LEU HA H 1 3.914 0.020 . 1 . . . . 56 L HA . 16397 1 406 . 1 1 58 58 LEU HB2 H 1 1.668 0.020 . 2 . . . . 56 L HB2 . 16397 1 407 . 1 1 58 58 LEU HB3 H 1 1.379 0.020 . 2 . . . . 56 L HB3 . 16397 1 408 . 1 1 58 58 LEU HD11 H 1 0.645 0.020 . . . . . . 56 L QD1 . 16397 1 409 . 1 1 58 58 LEU HD12 H 1 0.645 0.020 . . . . . . 56 L QD1 . 16397 1 410 . 1 1 58 58 LEU HD13 H 1 0.645 0.020 . . . . . . 56 L QD1 . 16397 1 411 . 1 1 58 58 LEU HD21 H 1 0.934 0.020 . . . . . . 56 L QD2 . 16397 1 412 . 1 1 58 58 LEU HD22 H 1 0.934 0.020 . . . . . . 56 L QD2 . 16397 1 413 . 1 1 58 58 LEU HD23 H 1 0.934 0.020 . . . . . . 56 L QD2 . 16397 1 414 . 1 1 58 58 LEU HG H 1 1.035 0.020 . 1 . . . . 56 L HG . 16397 1 415 . 1 1 59 59 LEU H H 1 8.661 0.020 . 1 . . . . 57 L H . 16397 1 416 . 1 1 59 59 LEU HA H 1 3.734 0.020 . 1 . . . . 57 L HA . 16397 1 417 . 1 1 59 59 LEU HB2 H 1 1.415 0.020 . 2 . . . . 57 L HB2 . 16397 1 418 . 1 1 59 59 LEU HB3 H 1 0.645 0.020 . 2 . . . . 57 L HB3 . 16397 1 419 . 1 1 59 59 LEU HD11 H 1 1.368 0.020 . . . . . . 57 L QD1 . 16397 1 420 . 1 1 59 59 LEU HD12 H 1 1.368 0.020 . . . . . . 57 L QD1 . 16397 1 421 . 1 1 59 59 LEU HD13 H 1 1.368 0.020 . . . . . . 57 L QD1 . 16397 1 422 . 1 1 59 59 LEU HD21 H 1 0.755 0.020 . . . . . . 57 L QD2 . 16397 1 423 . 1 1 59 59 LEU HD22 H 1 0.755 0.020 . . . . . . 57 L QD2 . 16397 1 424 . 1 1 59 59 LEU HD23 H 1 0.755 0.020 . . . . . . 57 L QD2 . 16397 1 425 . 1 1 59 59 LEU HG H 1 0.889 0.020 . 1 . . . . 57 L HG . 16397 1 426 . 1 1 60 60 ALA H H 1 7.317 0.020 . 1 . . . . 58 A H . 16397 1 427 . 1 1 60 60 ALA HA H 1 4.040 0.020 . 1 . . . . 58 A HA . 16397 1 428 . 1 1 60 60 ALA HB1 H 1 1.501 0.020 . . . . . . 58 A QB . 16397 1 429 . 1 1 60 60 ALA HB2 H 1 1.501 0.020 . . . . . . 58 A QB . 16397 1 430 . 1 1 60 60 ALA HB3 H 1 1.501 0.020 . . . . . . 58 A QB . 16397 1 431 . 1 1 61 61 GLU H H 1 8.062 0.020 . 1 . . . . 59 E H . 16397 1 432 . 1 1 61 61 GLU HA H 1 4.036 0.020 . 1 . . . . 59 E HA . 16397 1 433 . 1 1 61 61 GLU HB2 H 1 2.089 0.020 . 2 . . . . 59 E HB2 . 16397 1 434 . 1 1 61 61 GLU HB3 H 1 1.988 0.020 . 2 . . . . 59 E HB3 . 16397 1 435 . 1 1 61 61 GLU HG2 H 1 2.544 0.020 . 2 . . . . 59 E HG2 . 16397 1 436 . 1 1 61 61 GLU HG3 H 1 2.186 0.020 . 2 . . . . 59 E HG3 . 16397 1 437 . 1 1 62 62 HIS H H 1 8.158 0.020 . 1 . . . . 60 H H . 16397 1 438 . 1 1 62 62 HIS HA H 1 4.322 0.020 . 1 . . . . 60 H HA . 16397 1 439 . 1 1 62 62 HIS HB2 H 1 3.341 0.020 . 2 . . . . 60 H HB2 . 16397 1 440 . 1 1 62 62 HIS HB3 H 1 3.181 0.020 . 2 . . . . 60 H HB3 . 16397 1 441 . 1 1 62 62 HIS HD2 H 1 6.778 0.020 . 1 . . . . 60 H HD2 . 16397 1 442 . 1 1 62 62 HIS HE1 H 1 7.853 0.020 . 1 . . . . 60 H HE1 . 16397 1 443 . 1 1 63 63 LYS H H 1 8.413 0.020 . 1 . . . . 61 K H . 16397 1 444 . 1 1 63 63 LYS HA H 1 3.939 0.020 . 1 . . . . 61 K HA . 16397 1 445 . 1 1 63 63 LYS HB2 H 1 1.851 0.020 . 2 . . . . 61 K HB2 . 16397 1 446 . 1 1 63 63 LYS HB3 H 1 1.831 0.020 . 2 . . . . 61 K HB3 . 16397 1 447 . 1 1 63 63 LYS HD2 H 1 1.673 0.020 . 2 . . . . 61 K HD2 . 16397 1 448 . 1 1 63 63 LYS HD3 H 1 1.553 0.020 . 2 . . . . 61 K HD3 . 16397 1 449 . 1 1 63 63 LYS HE2 H 1 2.993 0.020 . 2 . . . . 61 K HE2 . 16397 1 450 . 1 1 63 63 LYS HE3 H 1 2.949 0.020 . 2 . . . . 61 K HE3 . 16397 1 451 . 1 1 63 63 LYS HG2 H 1 1.662 0.020 . 2 . . . . 61 K HG2 . 16397 1 452 . 1 1 63 63 LYS HG3 H 1 1.458 0.020 . 2 . . . . 61 K HG3 . 16397 1 453 . 1 1 64 64 ASN H H 1 7.962 0.020 . 1 . . . . 62 N H . 16397 1 454 . 1 1 64 64 ASN HA H 1 4.568 0.020 . 1 . . . . 62 N HA . 16397 1 455 . 1 1 64 64 ASN HB2 H 1 2.871 0.020 . 2 . . . . 62 N HB2 . 16397 1 456 . 1 1 64 64 ASN HB3 H 1 2.834 0.020 . 2 . . . . 62 N HB3 . 16397 1 457 . 1 1 64 64 ASN HD21 H 1 7.653 0.020 . 2 . . . . 62 N HD21 . 16397 1 458 . 1 1 64 64 ASN HD22 H 1 6.940 0.020 . 2 . . . . 62 N HD22 . 16397 1 459 . 1 1 65 65 LYS H H 1 7.924 0.020 . 1 . . . . 63 K H . 16397 1 460 . 1 1 65 65 LYS HA H 1 4.213 0.020 . 1 . . . . 63 K HA . 16397 1 461 . 1 1 65 65 LYS HB2 H 1 1.891 0.020 . 2 . . . . 63 K HB2 . 16397 1 462 . 1 1 65 65 LYS HB3 H 1 1.865 0.020 . 2 . . . . 63 K HB3 . 16397 1 463 . 1 1 65 65 LYS HD2 H 1 1.850 0.020 . 2 . . . . 63 K HD2 . 16397 1 464 . 1 1 65 65 LYS HD3 H 1 1.671 0.020 . 2 . . . . 63 K HD3 . 16397 1 465 . 1 1 65 65 LYS HE2 H 1 2.996 0.020 . 2 . . . . 63 K QE . 16397 1 466 . 1 1 65 65 LYS HE3 H 1 2.996 0.020 . 2 . . . . 63 K QE . 16397 1 467 . 1 1 65 65 LYS HG2 H 1 1.530 0.020 . 2 . . . . 63 K HG2 . 16397 1 468 . 1 1 65 65 LYS HG3 H 1 1.447 0.020 . 2 . . . . 63 K HG3 . 16397 1 469 . 1 1 66 66 THR H H 1 7.922 0.020 . 1 . . . . 64 T H . 16397 1 470 . 1 1 66 66 THR HA H 1 4.157 0.020 . 1 . . . . 64 T HA . 16397 1 471 . 1 1 66 66 THR HB H 1 4.198 0.020 . 1 . . . . 64 T HB . 16397 1 472 . 1 1 66 66 THR HG21 H 1 1.134 0.020 . . . . . . 64 T QG2 . 16397 1 473 . 1 1 66 66 THR HG22 H 1 1.134 0.020 . . . . . . 64 T QG2 . 16397 1 474 . 1 1 66 66 THR HG23 H 1 1.134 0.020 . . . . . . 64 T QG2 . 16397 1 475 . 1 1 67 67 ARG H H 1 7.981 0.020 . 1 . . . . 65 R H . 16397 1 476 . 1 1 67 67 ARG HA H 1 4.255 0.020 . 1 . . . . 65 R HA . 16397 1 477 . 1 1 67 67 ARG HB2 H 1 1.902 0.020 . 2 . . . . 65 R HB2 . 16397 1 478 . 1 1 67 67 ARG HB3 H 1 1.847 0.020 . 2 . . . . 65 R HB3 . 16397 1 479 . 1 1 67 67 ARG HD2 H 1 3.215 0.020 . 2 . . . . 65 R QD . 16397 1 480 . 1 1 67 67 ARG HD3 H 1 3.215 0.020 . 2 . . . . 65 R QD . 16397 1 481 . 1 1 67 67 ARG HG2 H 1 1.683 0.020 . 2 . . . . 65 R HG2 . 16397 1 482 . 1 1 67 67 ARG HG3 H 1 1.643 0.020 . 2 . . . . 65 R HG3 . 16397 1 483 . 1 1 68 68 GLU H H 1 8.264 0.020 . 1 . . . . 66 E H . 16397 1 484 . 1 1 68 68 GLU HA H 1 4.162 0.020 . 1 . . . . 66 E HA . 16397 1 485 . 1 1 68 68 GLU HB2 H 1 2.062 0.020 . 2 . . . . 66 E HB2 . 16397 1 486 . 1 1 68 68 GLU HB3 H 1 2.000 0.020 . 2 . . . . 66 E HB3 . 16397 1 487 . 1 1 68 68 GLU HG2 H 1 2.337 0.020 . 2 . . . . 66 E HG2 . 16397 1 488 . 1 1 68 68 GLU HG3 H 1 2.260 0.020 . 2 . . . . 66 E HG3 . 16397 1 489 . 1 1 69 69 LYS H H 1 8.140 0.020 . 1 . . . . 67 K H . 16397 1 490 . 1 1 69 69 LYS HA H 1 4.233 0.020 . 1 . . . . 67 K HA . 16397 1 491 . 1 1 69 69 LYS HB2 H 1 1.859 0.020 . 2 . . . . 67 K HB2 . 16397 1 492 . 1 1 69 69 LYS HB3 H 1 1.815 0.020 . 2 . . . . 67 K HB3 . 16397 1 493 . 1 1 69 69 LYS HD2 H 1 1.498 0.020 . 2 . . . . 67 K HD2 . 16397 1 494 . 1 1 69 69 LYS HD3 H 1 1.443 0.020 . 2 . . . . 67 K HD3 . 16397 1 495 . 1 1 69 69 LYS HE2 H 1 3.009 0.020 . 2 . . . . 67 K QE . 16397 1 496 . 1 1 69 69 LYS HE3 H 1 3.009 0.020 . 2 . . . . 67 K QE . 16397 1 497 . 1 1 69 69 LYS HG2 H 1 1.756 0.020 . 2 . . . . 67 K HG2 . 16397 1 498 . 1 1 69 69 LYS HG3 H 1 1.700 0.020 . 2 . . . . 67 K HG3 . 16397 1 499 . 1 1 70 70 GLU H H 1 8.208 0.020 . 1 . . . . 68 E H . 16397 1 500 . 1 1 70 70 GLU HA H 1 4.223 0.020 . 1 . . . . 68 E HA . 16397 1 501 . 1 1 70 70 GLU HB2 H 1 2.048 0.020 . 2 . . . . 68 E HB2 . 16397 1 502 . 1 1 70 70 GLU HB3 H 1 1.980 0.020 . 2 . . . . 68 E HB3 . 16397 1 503 . 1 1 70 70 GLU HG2 H 1 2.319 0.020 . 2 . . . . 68 E HG2 . 16397 1 504 . 1 1 70 70 GLU HG3 H 1 2.240 0.020 . 2 . . . . 68 E HG3 . 16397 1 505 . 1 1 71 71 LEU H H 1 8.099 0.020 . 1 . . . . 69 L H . 16397 1 506 . 1 1 71 71 LEU HA H 1 4.312 0.020 . 1 . . . . 69 L HA . 16397 1 507 . 1 1 71 71 LEU HB2 H 1 1.664 0.020 . 2 . . . . 69 L HB2 . 16397 1 508 . 1 1 71 71 LEU HB3 H 1 1.582 0.020 . 2 . . . . 69 L HB3 . 16397 1 509 . 1 1 71 71 LEU HD11 H 1 0.925 0.020 . . . . . . 69 L QD1 . 16397 1 510 . 1 1 71 71 LEU HD12 H 1 0.925 0.020 . . . . . . 69 L QD1 . 16397 1 511 . 1 1 71 71 LEU HD13 H 1 0.925 0.020 . . . . . . 69 L QD1 . 16397 1 512 . 1 1 71 71 LEU HD21 H 1 0.869 0.020 . . . . . . 69 L QD2 . 16397 1 513 . 1 1 71 71 LEU HD22 H 1 0.869 0.020 . . . . . . 69 L QD2 . 16397 1 514 . 1 1 71 71 LEU HD23 H 1 0.869 0.020 . . . . . . 69 L QD2 . 16397 1 515 . 1 1 71 71 LEU HG H 1 1.547 0.020 . 1 . . . . 69 L HG . 16397 1 516 . 1 1 72 72 ILE H H 1 7.985 0.020 . 1 . . . . 70 I H . 16397 1 517 . 1 1 72 72 ILE HA H 1 4.116 0.020 . 1 . . . . 70 I HA . 16397 1 518 . 1 1 72 72 ILE HB H 1 1.825 0.020 . 1 . . . . 70 I HB . 16397 1 519 . 1 1 72 72 ILE HD11 H 1 0.853 0.020 . . . . . . 70 I QD1 . 16397 1 520 . 1 1 72 72 ILE HD12 H 1 0.853 0.020 . . . . . . 70 I QD1 . 16397 1 521 . 1 1 72 72 ILE HD13 H 1 0.853 0.020 . . . . . . 70 I QD1 . 16397 1 522 . 1 1 72 72 ILE HG12 H 1 1.466 0.020 . 2 . . . . 70 I HG12 . 16397 1 523 . 1 1 72 72 ILE HG13 H 1 1.186 0.020 . 2 . . . . 70 I HG13 . 16397 1 524 . 1 1 72 72 ILE HG21 H 1 0.797 0.020 . . . . . . 70 I QG2 . 16397 1 525 . 1 1 72 72 ILE HG22 H 1 0.797 0.020 . . . . . . 70 I QG2 . 16397 1 526 . 1 1 72 72 ILE HG23 H 1 0.797 0.020 . . . . . . 70 I QG2 . 16397 1 527 . 1 1 73 73 ARG H H 1 8.324 0.020 . 1 . . . . 71 R H . 16397 1 528 . 1 1 73 73 ARG HA H 1 4.346 0.020 . 1 . . . . 71 R HA . 16397 1 529 . 1 1 73 73 ARG HB2 H 1 1.835 0.020 . 2 . . . . 71 R HB2 . 16397 1 530 . 1 1 73 73 ARG HB3 H 1 1.720 0.020 . 2 . . . . 71 R HB3 . 16397 1 531 . 1 1 73 73 ARG HD2 H 1 3.192 0.020 . 2 . . . . 71 R QD . 16397 1 532 . 1 1 73 73 ARG HD3 H 1 3.192 0.020 . 2 . . . . 71 R QD . 16397 1 533 . 1 1 73 73 ARG HG2 H 1 1.635 0.020 . 2 . . . . 71 R HG2 . 16397 1 534 . 1 1 73 73 ARG HG3 H 1 1.590 0.020 . 2 . . . . 71 R HG3 . 16397 1 535 . 1 1 74 74 HIS H H 1 8.076 0.020 . 1 . . . . 72 H H . 16397 1 536 . 1 1 74 74 HIS HA H 1 4.462 0.020 . 1 . . . . 72 H HA . 16397 1 537 . 1 1 74 74 HIS HB2 H 1 3.200 0.020 . 2 . . . . 72 H HB2 . 16397 1 538 . 1 1 74 74 HIS HB3 H 1 3.057 0.020 . 2 . . . . 72 H HB3 . 16397 1 539 . 1 1 74 74 HIS HD2 H 1 7.153 0.020 . 1 . . . . 72 H HD2 . 16397 1 540 . 1 1 74 74 HIS HE1 H 1 8.262 0.020 . 1 . . . . 72 H HE1 . 16397 1 stop_ save_