data_17315 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17315 _Entry.Title ; Structure of C-terminal dsRBD of the Fission Yeast DICER (Dcr1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-11-23 _Entry.Accession_date 2010-11-23 _Entry.Last_release_date 2010-11-23 _Entry.Original_release_date 2010-11-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.9.13 _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_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 Pierre Barraud . . . . 17315 2 Frederic Allain . H.-T. . . 17315 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 1 'not applicable' 'not applicable' . 17315 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID dicer dicer 17315 dsRBD dsRBD 17315 zinc zinc 17315 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17315 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 316 17315 '15N chemical shifts' 100 17315 '1H chemical shifts' 677 17315 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 . . 2011-10-25 . original BMRB . 17315 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L6M 'BMRB Entry Tracking System' 17315 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17315 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21847092 _Citation.Full_citation . _Citation.Title ; An extended dsRBD with a novel zinc-binding motif mediates nuclear retention of fission yeast Dicer ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue 20 _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 4223 _Citation.Page_last 4235 _Citation.Year 2011 _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 Pierre Barraud . . . . 17315 1 2 Stephan Emmerth . . . . 17315 1 3 Yukiko Shimada . . . . 17315 1 4 Hans-Rudolf Hotz . . . . 17315 1 5 Frederic Allain . H.T. . . 17315 1 6 Marc Buhler . . . . 17315 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17315 _Assembly.ID 1 _Assembly.Name 'C-terminal dsRBD of the Fission Yeast DICER' _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 dsRBD 1 $dsRBD A . yes native no no . . . 17315 1 2 'ZINC ION' 2 $ZN B . no native no no . . . 17315 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 38 38 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . . . . . . . . . . . 17315 1 2 coordination single . 1 . 1 HIS 75 75 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . . . . . . . . . . . 17315 1 3 coordination single . 1 . 1 CYS 113 113 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . . . . . . . . . . . 17315 1 4 coordination single . 1 . 1 CYS 115 115 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . . . . . . . . . . . 17315 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dsRBD _Entity.Sf_category entity _Entity.Sf_framecode dsRBD _Entity.Entry_ID 17315 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name dsRBD _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 ; MGSSHHHHHHSSGLVPRGSH MKGDIEHKVYQLLKDQGCED FGTKCVIEEVKSSHKTLLNT ELHLTKYYGFSFFRHGNIVA YGKSRKVANAKYIMKQRLLK LLEDKSNLLLYSCNCKFSKK K ; _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 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11806.978 _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 -19 MET . 17315 1 2 -18 GLY . 17315 1 3 -17 SER . 17315 1 4 -16 SER . 17315 1 5 -15 HIS . 17315 1 6 -14 HIS . 17315 1 7 -13 HIS . 17315 1 8 -12 HIS . 17315 1 9 -11 HIS . 17315 1 10 -10 HIS . 17315 1 11 -9 SER . 17315 1 12 -8 SER . 17315 1 13 -7 GLY . 17315 1 14 -6 LEU . 17315 1 15 -5 VAL . 17315 1 16 -4 PRO . 17315 1 17 -3 ARG . 17315 1 18 -2 GLY . 17315 1 19 -1 SER . 17315 1 20 0 HIS . 17315 1 21 1 MET . 17315 1 22 2 LYS . 17315 1 23 3 GLY . 17315 1 24 4 ASP . 17315 1 25 5 ILE . 17315 1 26 6 GLU . 17315 1 27 7 HIS . 17315 1 28 8 LYS . 17315 1 29 9 VAL . 17315 1 30 10 TYR . 17315 1 31 11 GLN . 17315 1 32 12 LEU . 17315 1 33 13 LEU . 17315 1 34 14 LYS . 17315 1 35 15 ASP . 17315 1 36 16 GLN . 17315 1 37 17 GLY . 17315 1 38 18 CYS . 17315 1 39 19 GLU . 17315 1 40 20 ASP . 17315 1 41 21 PHE . 17315 1 42 22 GLY . 17315 1 43 23 THR . 17315 1 44 24 LYS . 17315 1 45 25 CYS . 17315 1 46 26 VAL . 17315 1 47 27 ILE . 17315 1 48 28 GLU . 17315 1 49 29 GLU . 17315 1 50 30 VAL . 17315 1 51 31 LYS . 17315 1 52 32 SER . 17315 1 53 33 SER . 17315 1 54 34 HIS . 17315 1 55 35 LYS . 17315 1 56 36 THR . 17315 1 57 37 LEU . 17315 1 58 38 LEU . 17315 1 59 39 ASN . 17315 1 60 40 THR . 17315 1 61 41 GLU . 17315 1 62 42 LEU . 17315 1 63 43 HIS . 17315 1 64 44 LEU . 17315 1 65 45 THR . 17315 1 66 46 LYS . 17315 1 67 47 TYR . 17315 1 68 48 TYR . 17315 1 69 49 GLY . 17315 1 70 50 PHE . 17315 1 71 51 SER . 17315 1 72 52 PHE . 17315 1 73 53 PHE . 17315 1 74 54 ARG . 17315 1 75 55 HIS . 17315 1 76 56 GLY . 17315 1 77 57 ASN . 17315 1 78 58 ILE . 17315 1 79 59 VAL . 17315 1 80 60 ALA . 17315 1 81 61 TYR . 17315 1 82 62 GLY . 17315 1 83 63 LYS . 17315 1 84 64 SER . 17315 1 85 65 ARG . 17315 1 86 66 LYS . 17315 1 87 67 VAL . 17315 1 88 68 ALA . 17315 1 89 69 ASN . 17315 1 90 70 ALA . 17315 1 91 71 LYS . 17315 1 92 72 TYR . 17315 1 93 73 ILE . 17315 1 94 74 MET . 17315 1 95 75 LYS . 17315 1 96 76 GLN . 17315 1 97 77 ARG . 17315 1 98 78 LEU . 17315 1 99 79 LEU . 17315 1 100 80 LYS . 17315 1 101 81 LEU . 17315 1 102 82 LEU . 17315 1 103 83 GLU . 17315 1 104 84 ASP . 17315 1 105 85 LYS . 17315 1 106 86 SER . 17315 1 107 87 ASN . 17315 1 108 88 LEU . 17315 1 109 89 LEU . 17315 1 110 90 LEU . 17315 1 111 91 TYR . 17315 1 112 92 SER . 17315 1 113 93 CYS . 17315 1 114 94 ASN . 17315 1 115 95 CYS . 17315 1 116 96 LYS . 17315 1 117 97 PHE . 17315 1 118 98 SER . 17315 1 119 99 LYS . 17315 1 120 100 LYS . 17315 1 121 101 LYS . 17315 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17315 1 . GLY 2 2 17315 1 . SER 3 3 17315 1 . SER 4 4 17315 1 . HIS 5 5 17315 1 . HIS 6 6 17315 1 . HIS 7 7 17315 1 . HIS 8 8 17315 1 . HIS 9 9 17315 1 . HIS 10 10 17315 1 . SER 11 11 17315 1 . SER 12 12 17315 1 . GLY 13 13 17315 1 . LEU 14 14 17315 1 . VAL 15 15 17315 1 . PRO 16 16 17315 1 . ARG 17 17 17315 1 . GLY 18 18 17315 1 . SER 19 19 17315 1 . HIS 20 20 17315 1 . MET 21 21 17315 1 . LYS 22 22 17315 1 . GLY 23 23 17315 1 . ASP 24 24 17315 1 . ILE 25 25 17315 1 . GLU 26 26 17315 1 . HIS 27 27 17315 1 . LYS 28 28 17315 1 . VAL 29 29 17315 1 . TYR 30 30 17315 1 . GLN 31 31 17315 1 . LEU 32 32 17315 1 . LEU 33 33 17315 1 . LYS 34 34 17315 1 . ASP 35 35 17315 1 . GLN 36 36 17315 1 . GLY 37 37 17315 1 . CYS 38 38 17315 1 . GLU 39 39 17315 1 . ASP 40 40 17315 1 . PHE 41 41 17315 1 . GLY 42 42 17315 1 . THR 43 43 17315 1 . LYS 44 44 17315 1 . CYS 45 45 17315 1 . VAL 46 46 17315 1 . ILE 47 47 17315 1 . GLU 48 48 17315 1 . GLU 49 49 17315 1 . VAL 50 50 17315 1 . LYS 51 51 17315 1 . SER 52 52 17315 1 . SER 53 53 17315 1 . HIS 54 54 17315 1 . LYS 55 55 17315 1 . THR 56 56 17315 1 . LEU 57 57 17315 1 . LEU 58 58 17315 1 . ASN 59 59 17315 1 . THR 60 60 17315 1 . GLU 61 61 17315 1 . LEU 62 62 17315 1 . HIS 63 63 17315 1 . LEU 64 64 17315 1 . THR 65 65 17315 1 . LYS 66 66 17315 1 . TYR 67 67 17315 1 . TYR 68 68 17315 1 . GLY 69 69 17315 1 . PHE 70 70 17315 1 . SER 71 71 17315 1 . PHE 72 72 17315 1 . PHE 73 73 17315 1 . ARG 74 74 17315 1 . HIS 75 75 17315 1 . GLY 76 76 17315 1 . ASN 77 77 17315 1 . ILE 78 78 17315 1 . VAL 79 79 17315 1 . ALA 80 80 17315 1 . TYR 81 81 17315 1 . GLY 82 82 17315 1 . LYS 83 83 17315 1 . SER 84 84 17315 1 . ARG 85 85 17315 1 . LYS 86 86 17315 1 . VAL 87 87 17315 1 . ALA 88 88 17315 1 . ASN 89 89 17315 1 . ALA 90 90 17315 1 . LYS 91 91 17315 1 . TYR 92 92 17315 1 . ILE 93 93 17315 1 . MET 94 94 17315 1 . LYS 95 95 17315 1 . GLN 96 96 17315 1 . ARG 97 97 17315 1 . LEU 98 98 17315 1 . LEU 99 99 17315 1 . LYS 100 100 17315 1 . LEU 101 101 17315 1 . LEU 102 102 17315 1 . GLU 103 103 17315 1 . ASP 104 104 17315 1 . LYS 105 105 17315 1 . SER 106 106 17315 1 . ASN 107 107 17315 1 . LEU 108 108 17315 1 . LEU 109 109 17315 1 . LEU 110 110 17315 1 . TYR 111 111 17315 1 . SER 112 112 17315 1 . CYS 113 113 17315 1 . ASN 114 114 17315 1 . CYS 115 115 17315 1 . LYS 116 116 17315 1 . PHE 117 117 17315 1 . SER 118 118 17315 1 . LYS 119 119 17315 1 . LYS 120 120 17315 1 . LYS 121 121 17315 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17315 _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 no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 17315 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 17315 _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 $dsRBD . 4896 organism . 'Schizosaccharomyces pombe' 'fission yeast' . . Eukaryota Fungi Schizosaccharomyces pombe . . . . . . . . . . . . . 17315 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 17315 _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 $dsRBD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3) codon-plus (RIL)' . . . . . pET28a+ . . . 17315 1 2 2 $ZN . 'obtained from a vendor' . . . . . . . . . . . . . . . . 17315 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 17315 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 no _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 17315 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 17315 ZN [Zn++] SMILES CACTVS 3.341 17315 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17315 ZN [Zn+2] SMILES ACDLabs 10.04 17315 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17315 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17315 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 17315 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17315 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17315 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C15N _Sample.Sf_category sample _Sample.Sf_framecode 13C15N _Sample.Entry_ID 17315 _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 dsRBD '[U-100% 13C; U-100% 15N]' . . 1 $dsRBD . . 0.5 . . mM . . . . 17315 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 17315 1 3 'potassium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 17315 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 17315 1 5 'ZINC ION' 'natural abundance' . . 2 $ZN . . 0.01 . . mM . . . . 17315 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17315 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17315 1 stop_ save_ save_1H _Sample.Sf_category sample _Sample.Sf_framecode 1H _Sample.Entry_ID 17315 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 dsRBD 'natural abundance' . . 1 $dsRBD . . 0.5 . . mM . . . . 17315 2 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 17315 2 3 'potassium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 17315 2 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 17315 2 5 'ZINC ION' 'natural abundance' . . 2 $ZN . . 0.01 . . mM . . . . 17315 2 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17315 2 stop_ save_ save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 17315 _Sample.ID 3 _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 dsRBD '[U-100% 15N]' . . 1 $dsRBD . . 0.5 . . mM . . . . 17315 3 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 17315 3 3 'potassium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 17315 3 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 17315 3 5 'ZINC ION' 'natural abundance' . . 2 $ZN . . 0.01 . . mM . . . . 17315 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17315 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17315 3 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 17315 _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' 100 . mM 17315 1 pH 7.0 . pH 17315 1 pressure 1 . atm 17315 1 temperature 298.0 . K 17315 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17315 _Software.ID 1 _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' . . 17315 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automatic noe assignment' 17315 1 'structure calculation' 17315 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17315 _Software.ID 2 _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 . . 17315 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17315 2 'data analysis' 17315 2 stop_ save_ save_ATNOS_CANDID _Software.Sf_category software _Software.Sf_framecode ATNOS_CANDID _Software.Entry_ID 17315 _Software.ID 3 _Software.Type . _Software.Name ATHNOS-CANDID _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 17315 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 17315 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17315 _Software.ID 4 _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' . . 17315 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17315 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17315 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17315 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17315 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 17315 _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 spectrometer_1 Bruker Avance . 500 . . . 17315 1 2 spectrometer_2 Bruker Avance . 700 . . . 17315 1 3 spectrometer_3 Bruker Avance . 900 . . . 17315 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 17315 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $15N isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17315 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $13C15N isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17315 1 3 '3D HNCA' no . . . . . . . . . . 1 $13C15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17315 1 4 '3D HNCACB' no . . . . . . . . . . 1 $13C15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17315 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $13C15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17315 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 3 $15N isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17315 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $13C15N isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17315 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $15N isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17315 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $13C15N isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17315 1 10 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $1H isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17315 1 11 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $1H isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17315 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 17315 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 17315 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 17315 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 17315 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 17315 _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 8 '3D 1H-15N NOESY' . . . 17315 1 9 '3D 1H-13C NOESY' . . . 17315 1 11 '2D 1H-1H NOESY' . . . 17315 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 24 24 ASP HA H 1 4.385 0.050 . 1 . . . . . 4 ASP HA . 17315 1 2 . 1 1 24 24 ASP HB2 H 1 2.647 0.050 . 2 . . . . . 4 ASP HB2 . 17315 1 3 . 1 1 24 24 ASP HB3 H 1 2.608 0.050 . 2 . . . . . 4 ASP HB3 . 17315 1 4 . 1 1 24 24 ASP CA C 13 53.770 0.200 . 1 . . . . . 4 ASP CA . 17315 1 5 . 1 1 24 24 ASP CB C 13 42.583 0.003 . 1 . . . . . 4 ASP CB . 17315 1 6 . 1 1 25 25 ILE H H 1 8.407 0.050 . 1 . . . . . 5 ILE H . 17315 1 7 . 1 1 25 25 ILE HA H 1 3.830 0.050 . 1 . . . . . 5 ILE HA . 17315 1 8 . 1 1 25 25 ILE HB H 1 1.733 0.050 . 1 . . . . . 5 ILE HB . 17315 1 9 . 1 1 25 25 ILE HG12 H 1 1.176 0.050 . 2 . . . . . 5 ILE HG12 . 17315 1 10 . 1 1 25 25 ILE HG13 H 1 1.122 0.002 . 2 . . . . . 5 ILE HG13 . 17315 1 11 . 1 1 25 25 ILE HG21 H 1 0.805 0.050 . 1 . . . . . 5 ILE QG2 . 17315 1 12 . 1 1 25 25 ILE HG22 H 1 0.805 0.050 . 1 . . . . . 5 ILE QG2 . 17315 1 13 . 1 1 25 25 ILE HG23 H 1 0.805 0.050 . 1 . . . . . 5 ILE QG2 . 17315 1 14 . 1 1 25 25 ILE HD11 H 1 0.790 0.050 . 1 . . . . . 5 ILE QD1 . 17315 1 15 . 1 1 25 25 ILE HD12 H 1 0.790 0.050 . 1 . . . . . 5 ILE QD1 . 17315 1 16 . 1 1 25 25 ILE HD13 H 1 0.790 0.050 . 1 . . . . . 5 ILE QD1 . 17315 1 17 . 1 1 25 25 ILE CA C 13 62.118 0.200 . 1 . . . . . 5 ILE CA . 17315 1 18 . 1 1 25 25 ILE CB C 13 38.162 0.200 . 1 . . . . . 5 ILE CB . 17315 1 19 . 1 1 25 25 ILE CG1 C 13 29.255 0.011 . 1 . . . . . 5 ILE CG1 . 17315 1 20 . 1 1 25 25 ILE CG2 C 13 18.888 0.050 . 1 . . . . . 5 ILE CG2 . 17315 1 21 . 1 1 25 25 ILE CD1 C 13 14.894 0.050 . 1 . . . . . 5 ILE CD1 . 17315 1 22 . 1 1 25 25 ILE N N 15 123.794 0.050 . 1 . . . . . 5 ILE N . 17315 1 23 . 1 1 26 26 GLU H H 1 8.489 0.050 . 1 . . . . . 6 GLU H . 17315 1 24 . 1 1 26 26 GLU HA H 1 3.471 0.006 . 1 . . . . . 6 GLU HA . 17315 1 25 . 1 1 26 26 GLU HB2 H 1 1.885 0.050 . 2 . . . . . 6 GLU HB2 . 17315 1 26 . 1 1 26 26 GLU HB3 H 1 1.668 0.001 . 2 . . . . . 6 GLU HB3 . 17315 1 27 . 1 1 26 26 GLU HG2 H 1 1.887 0.050 . 1 . . . . . 6 GLU HG2 . 17315 1 28 . 1 1 26 26 GLU HG3 H 1 1.887 0.050 . 1 . . . . . 6 GLU HG3 . 17315 1 29 . 1 1 26 26 GLU CA C 13 60.588 0.007 . 1 . . . . . 6 GLU CA . 17315 1 30 . 1 1 26 26 GLU CB C 13 29.999 0.200 . 1 . . . . . 6 GLU CB . 17315 1 31 . 1 1 26 26 GLU CG C 13 37.609 0.200 . 1 . . . . . 6 GLU CG . 17315 1 32 . 1 1 26 26 GLU N N 15 121.520 0.050 . 1 . . . . . 6 GLU N . 17315 1 33 . 1 1 27 27 HIS H H 1 7.516 0.050 . 1 . . . . . 7 HIS H . 17315 1 34 . 1 1 27 27 HIS HA H 1 4.091 0.004 . 1 . . . . . 7 HIS HA . 17315 1 35 . 1 1 27 27 HIS HB2 H 1 3.113 0.009 . 2 . . . . . 7 HIS HB2 . 17315 1 36 . 1 1 27 27 HIS HB3 H 1 3.034 0.050 . 2 . . . . . 7 HIS HB3 . 17315 1 37 . 1 1 27 27 HIS HD2 H 1 6.932 0.050 . 1 . . . . . 7 HIS HD2 . 17315 1 38 . 1 1 27 27 HIS HE1 H 1 7.862 0.050 . 1 . . . . . 7 HIS HE1 . 17315 1 39 . 1 1 27 27 HIS CA C 13 59.717 0.023 . 1 . . . . . 7 HIS CA . 17315 1 40 . 1 1 27 27 HIS CB C 13 30.715 0.015 . 1 . . . . . 7 HIS CB . 17315 1 41 . 1 1 27 27 HIS N N 15 117.649 0.050 . 1 . . . . . 7 HIS N . 17315 1 42 . 1 1 28 28 LYS H H 1 7.923 0.050 . 1 . . . . . 8 LYS H . 17315 1 43 . 1 1 28 28 LYS HA H 1 3.937 0.001 . 1 . . . . . 8 LYS HA . 17315 1 44 . 1 1 28 28 LYS HB2 H 1 1.814 0.004 . 2 . . . . . 8 LYS HB2 . 17315 1 45 . 1 1 28 28 LYS HB3 H 1 1.744 0.003 . 2 . . . . . 8 LYS HB3 . 17315 1 46 . 1 1 28 28 LYS HG2 H 1 1.382 0.003 . 2 . . . . . 8 LYS HG2 . 17315 1 47 . 1 1 28 28 LYS HG3 H 1 1.266 0.001 . 2 . . . . . 8 LYS HG3 . 17315 1 48 . 1 1 28 28 LYS HD2 H 1 1.532 0.050 . 1 . . . . . 8 LYS HD2 . 17315 1 49 . 1 1 28 28 LYS HD3 H 1 1.532 0.050 . 1 . . . . . 8 LYS HD3 . 17315 1 50 . 1 1 28 28 LYS HE2 H 1 2.816 0.050 . 1 . . . . . 8 LYS HE2 . 17315 1 51 . 1 1 28 28 LYS HE3 H 1 2.816 0.050 . 1 . . . . . 8 LYS HE3 . 17315 1 52 . 1 1 28 28 LYS CA C 13 59.426 0.004 . 1 . . . . . 8 LYS CA . 17315 1 53 . 1 1 28 28 LYS CB C 13 32.460 0.200 . 1 . . . . . 8 LYS CB . 17315 1 54 . 1 1 28 28 LYS CG C 13 25.121 0.033 . 1 . . . . . 8 LYS CG . 17315 1 55 . 1 1 28 28 LYS CD C 13 29.262 0.026 . 1 . . . . . 8 LYS CD . 17315 1 56 . 1 1 28 28 LYS CE C 13 42.085 0.200 . 1 . . . . . 8 LYS CE . 17315 1 57 . 1 1 28 28 LYS N N 15 119.477 0.007 . 1 . . . . . 8 LYS N . 17315 1 58 . 1 1 29 29 VAL H H 1 8.007 0.050 . 1 . . . . . 9 VAL H . 17315 1 59 . 1 1 29 29 VAL HA H 1 3.298 0.050 . 1 . . . . . 9 VAL HA . 17315 1 60 . 1 1 29 29 VAL HB H 1 1.814 0.002 . 1 . . . . . 9 VAL HB . 17315 1 61 . 1 1 29 29 VAL HG11 H 1 0.428 0.050 . 2 . . . . . 9 VAL QG1 . 17315 1 62 . 1 1 29 29 VAL HG12 H 1 0.428 0.050 . 2 . . . . . 9 VAL QG1 . 17315 1 63 . 1 1 29 29 VAL HG13 H 1 0.428 0.050 . 2 . . . . . 9 VAL QG1 . 17315 1 64 . 1 1 29 29 VAL HG21 H 1 0.694 0.008 . 2 . . . . . 9 VAL QG2 . 17315 1 65 . 1 1 29 29 VAL HG22 H 1 0.694 0.008 . 2 . . . . . 9 VAL QG2 . 17315 1 66 . 1 1 29 29 VAL HG23 H 1 0.694 0.008 . 2 . . . . . 9 VAL QG2 . 17315 1 67 . 1 1 29 29 VAL CA C 13 67.186 0.003 . 1 . . . . . 9 VAL CA . 17315 1 68 . 1 1 29 29 VAL CB C 13 31.340 0.012 . 1 . . . . . 9 VAL CB . 17315 1 69 . 1 1 29 29 VAL CG1 C 13 23.245 0.050 . 1 . . . . . 9 VAL CG1 . 17315 1 70 . 1 1 29 29 VAL CG2 C 13 24.138 0.050 . 1 . . . . . 9 VAL CG2 . 17315 1 71 . 1 1 29 29 VAL N N 15 118.752 0.050 . 1 . . . . . 9 VAL N . 17315 1 72 . 1 1 30 30 TYR H H 1 8.259 0.050 . 1 . . . . . 10 TYR H . 17315 1 73 . 1 1 30 30 TYR HA H 1 3.978 0.005 . 1 . . . . . 10 TYR HA . 17315 1 74 . 1 1 30 30 TYR HB2 H 1 3.315 0.003 . 2 . . . . . 10 TYR HB2 . 17315 1 75 . 1 1 30 30 TYR HB3 H 1 3.147 0.002 . 2 . . . . . 10 TYR HB3 . 17315 1 76 . 1 1 30 30 TYR HD1 H 1 7.117 0.007 . 1 . . . . . 10 TYR HD1 . 17315 1 77 . 1 1 30 30 TYR HD2 H 1 7.117 0.007 . 1 . . . . . 10 TYR HD2 . 17315 1 78 . 1 1 30 30 TYR HE1 H 1 6.759 0.007 . 1 . . . . . 10 TYR HE1 . 17315 1 79 . 1 1 30 30 TYR HE2 H 1 6.759 0.007 . 1 . . . . . 10 TYR HE2 . 17315 1 80 . 1 1 30 30 TYR CA C 13 60.263 0.005 . 1 . . . . . 10 TYR CA . 17315 1 81 . 1 1 30 30 TYR CB C 13 37.688 0.013 . 1 . . . . . 10 TYR CB . 17315 1 82 . 1 1 30 30 TYR CD1 C 13 132.633 0.018 . 1 . . . . . 10 TYR CD1 . 17315 1 83 . 1 1 30 30 TYR CE1 C 13 118.534 0.029 . 1 . . . . . 10 TYR CE1 . 17315 1 84 . 1 1 30 30 TYR N N 15 119.349 0.050 . 1 . . . . . 10 TYR N . 17315 1 85 . 1 1 31 31 GLN H H 1 7.887 0.050 . 1 . . . . . 11 GLN H . 17315 1 86 . 1 1 31 31 GLN HA H 1 3.759 0.002 . 1 . . . . . 11 GLN HA . 17315 1 87 . 1 1 31 31 GLN HB2 H 1 2.036 0.002 . 1 . . . . . 11 GLN HB2 . 17315 1 88 . 1 1 31 31 GLN HB3 H 1 2.036 0.002 . 1 . . . . . 11 GLN HB3 . 17315 1 89 . 1 1 31 31 GLN HG2 H 1 2.223 0.001 . 2 . . . . . 11 GLN HG2 . 17315 1 90 . 1 1 31 31 GLN HG3 H 1 2.290 0.050 . 2 . . . . . 11 GLN HG3 . 17315 1 91 . 1 1 31 31 GLN HE21 H 1 7.651 0.050 . 2 . . . . . 11 GLN HE21 . 17315 1 92 . 1 1 31 31 GLN HE22 H 1 6.819 0.050 . 2 . . . . . 11 GLN HE22 . 17315 1 93 . 1 1 31 31 GLN CA C 13 58.798 0.020 . 1 . . . . . 11 GLN CA . 17315 1 94 . 1 1 31 31 GLN CB C 13 28.720 0.004 . 1 . . . . . 11 GLN CB . 17315 1 95 . 1 1 31 31 GLN CG C 13 33.800 0.007 . 1 . . . . . 11 GLN CG . 17315 1 96 . 1 1 31 31 GLN N N 15 116.752 0.050 . 1 . . . . . 11 GLN N . 17315 1 97 . 1 1 31 31 GLN NE2 N 15 114.738 0.004 . 1 . . . . . 11 GLN NE2 . 17315 1 98 . 1 1 32 32 LEU H H 1 7.825 0.050 . 1 . . . . . 12 LEU H . 17315 1 99 . 1 1 32 32 LEU HA H 1 3.995 0.002 . 1 . . . . . 12 LEU HA . 17315 1 100 . 1 1 32 32 LEU HB2 H 1 1.370 0.001 . 2 . . . . . 12 LEU HB2 . 17315 1 101 . 1 1 32 32 LEU HB3 H 1 1.641 0.050 . 2 . . . . . 12 LEU HB3 . 17315 1 102 . 1 1 32 32 LEU HG H 1 1.643 0.050 . 1 . . . . . 12 LEU HG . 17315 1 103 . 1 1 32 32 LEU HD11 H 1 0.734 0.050 . 2 . . . . . 12 LEU QD1 . 17315 1 104 . 1 1 32 32 LEU HD12 H 1 0.734 0.050 . 2 . . . . . 12 LEU QD1 . 17315 1 105 . 1 1 32 32 LEU HD13 H 1 0.734 0.050 . 2 . . . . . 12 LEU QD1 . 17315 1 106 . 1 1 32 32 LEU HD21 H 1 0.718 0.001 . 2 . . . . . 12 LEU QD2 . 17315 1 107 . 1 1 32 32 LEU HD22 H 1 0.718 0.001 . 2 . . . . . 12 LEU QD2 . 17315 1 108 . 1 1 32 32 LEU HD23 H 1 0.718 0.001 . 2 . . . . . 12 LEU QD2 . 17315 1 109 . 1 1 32 32 LEU CA C 13 58.178 0.009 . 1 . . . . . 12 LEU CA . 17315 1 110 . 1 1 32 32 LEU CB C 13 42.428 0.004 . 1 . . . . . 12 LEU CB . 17315 1 111 . 1 1 32 32 LEU CG C 13 27.011 0.003 . 1 . . . . . 12 LEU CG . 17315 1 112 . 1 1 32 32 LEU CD1 C 13 24.398 0.050 . 1 . . . . . 12 LEU CD1 . 17315 1 113 . 1 1 32 32 LEU CD2 C 13 26.232 0.027 . 1 . . . . . 12 LEU CD2 . 17315 1 114 . 1 1 32 32 LEU N N 15 119.460 0.050 . 1 . . . . . 12 LEU N . 17315 1 115 . 1 1 33 33 LEU H H 1 8.006 0.050 . 1 . . . . . 13 LEU H . 17315 1 116 . 1 1 33 33 LEU HA H 1 3.739 0.003 . 1 . . . . . 13 LEU HA . 17315 1 117 . 1 1 33 33 LEU HB2 H 1 0.940 0.004 . 2 . . . . . 13 LEU HB2 . 17315 1 118 . 1 1 33 33 LEU HB3 H 1 0.482 0.050 . 2 . . . . . 13 LEU HB3 . 17315 1 119 . 1 1 33 33 LEU HG H 1 1.379 0.007 . 1 . . . . . 13 LEU HG . 17315 1 120 . 1 1 33 33 LEU HD11 H 1 0.158 0.002 . 2 . . . . . 13 LEU QD1 . 17315 1 121 . 1 1 33 33 LEU HD12 H 1 0.158 0.002 . 2 . . . . . 13 LEU QD1 . 17315 1 122 . 1 1 33 33 LEU HD13 H 1 0.158 0.002 . 2 . . . . . 13 LEU QD1 . 17315 1 123 . 1 1 33 33 LEU HD21 H 1 0.413 0.004 . 2 . . . . . 13 LEU QD2 . 17315 1 124 . 1 1 33 33 LEU HD22 H 1 0.413 0.004 . 2 . . . . . 13 LEU QD2 . 17315 1 125 . 1 1 33 33 LEU HD23 H 1 0.413 0.004 . 2 . . . . . 13 LEU QD2 . 17315 1 126 . 1 1 33 33 LEU CA C 13 57.644 0.030 . 1 . . . . . 13 LEU CA . 17315 1 127 . 1 1 33 33 LEU CB C 13 41.166 0.006 . 1 . . . . . 13 LEU CB . 17315 1 128 . 1 1 33 33 LEU CG C 13 26.194 0.026 . 1 . . . . . 13 LEU CG . 17315 1 129 . 1 1 33 33 LEU CD1 C 13 26.456 0.013 . 1 . . . . . 13 LEU CD1 . 17315 1 130 . 1 1 33 33 LEU CD2 C 13 21.383 0.050 . 1 . . . . . 13 LEU CD2 . 17315 1 131 . 1 1 33 33 LEU N N 15 118.723 0.050 . 1 . . . . . 13 LEU N . 17315 1 132 . 1 1 34 34 LYS H H 1 8.285 0.050 . 1 . . . . . 14 LYS H . 17315 1 133 . 1 1 34 34 LYS HA H 1 4.266 0.002 . 1 . . . . . 14 LYS HA . 17315 1 134 . 1 1 34 34 LYS HB2 H 1 1.874 0.006 . 1 . . . . . 14 LYS HB2 . 17315 1 135 . 1 1 34 34 LYS HB3 H 1 1.874 0.006 . 1 . . . . . 14 LYS HB3 . 17315 1 136 . 1 1 34 34 LYS HG2 H 1 1.579 0.001 . 2 . . . . . 14 LYS HG2 . 17315 1 137 . 1 1 34 34 LYS HG3 H 1 1.462 0.050 . 2 . . . . . 14 LYS HG3 . 17315 1 138 . 1 1 34 34 LYS HE2 H 1 2.943 0.002 . 1 . . . . . 14 LYS HE2 . 17315 1 139 . 1 1 34 34 LYS HE3 H 1 2.943 0.002 . 1 . . . . . 14 LYS HE3 . 17315 1 140 . 1 1 34 34 LYS CA C 13 59.528 0.017 . 1 . . . . . 14 LYS CA . 17315 1 141 . 1 1 34 34 LYS CB C 13 31.958 0.050 . 1 . . . . . 14 LYS CB . 17315 1 142 . 1 1 34 34 LYS CG C 13 25.100 0.004 . 1 . . . . . 14 LYS CG . 17315 1 143 . 1 1 34 34 LYS CE C 13 42.060 0.050 . 1 . . . . . 14 LYS CE . 17315 1 144 . 1 1 34 34 LYS N N 15 121.235 0.050 . 1 . . . . . 14 LYS N . 17315 1 145 . 1 1 35 35 ASP H H 1 8.527 0.050 . 1 . . . . . 15 ASP H . 17315 1 146 . 1 1 35 35 ASP HA H 1 4.379 0.001 . 1 . . . . . 15 ASP HA . 17315 1 147 . 1 1 35 35 ASP HB2 H 1 2.860 0.050 . 2 . . . . . 15 ASP HB2 . 17315 1 148 . 1 1 35 35 ASP HB3 H 1 2.592 0.050 . 2 . . . . . 15 ASP HB3 . 17315 1 149 . 1 1 35 35 ASP CA C 13 57.430 0.011 . 1 . . . . . 15 ASP CA . 17315 1 150 . 1 1 35 35 ASP CB C 13 40.277 0.003 . 1 . . . . . 15 ASP CB . 17315 1 151 . 1 1 35 35 ASP N N 15 121.798 0.050 . 1 . . . . . 15 ASP N . 17315 1 152 . 1 1 36 36 GLN H H 1 7.450 0.050 . 1 . . . . . 16 GLN H . 17315 1 153 . 1 1 36 36 GLN HA H 1 4.440 0.003 . 1 . . . . . 16 GLN HA . 17315 1 154 . 1 1 36 36 GLN HB2 H 1 2.175 0.050 . 2 . . . . . 16 GLN HB2 . 17315 1 155 . 1 1 36 36 GLN HB3 H 1 2.249 0.050 . 2 . . . . . 16 GLN HB3 . 17315 1 156 . 1 1 36 36 GLN HG2 H 1 2.258 0.050 . 2 . . . . . 16 GLN HG2 . 17315 1 157 . 1 1 36 36 GLN HG3 H 1 2.530 0.050 . 2 . . . . . 16 GLN HG3 . 17315 1 158 . 1 1 36 36 GLN HE21 H 1 7.072 0.002 . 2 . . . . . 16 GLN HE21 . 17315 1 159 . 1 1 36 36 GLN HE22 H 1 6.174 0.003 . 2 . . . . . 16 GLN HE22 . 17315 1 160 . 1 1 36 36 GLN CA C 13 55.887 0.050 . 1 . . . . . 16 GLN CA . 17315 1 161 . 1 1 36 36 GLN CB C 13 29.620 0.005 . 1 . . . . . 16 GLN CB . 17315 1 162 . 1 1 36 36 GLN CG C 13 34.505 0.050 . 1 . . . . . 16 GLN CG . 17315 1 163 . 1 1 36 36 GLN N N 15 115.625 0.050 . 1 . . . . . 16 GLN N . 17315 1 164 . 1 1 36 36 GLN NE2 N 15 108.980 0.001 . 1 . . . . . 16 GLN NE2 . 17315 1 165 . 1 1 37 37 GLY H H 1 7.896 0.050 . 1 . . . . . 17 GLY H . 17315 1 166 . 1 1 37 37 GLY HA2 H 1 4.020 0.001 . 2 . . . . . 17 GLY HA2 . 17315 1 167 . 1 1 37 37 GLY HA3 H 1 3.633 0.050 . 2 . . . . . 17 GLY HA3 . 17315 1 168 . 1 1 37 37 GLY CA C 13 45.731 0.013 . 1 . . . . . 17 GLY CA . 17315 1 169 . 1 1 37 37 GLY N N 15 108.431 0.050 . 1 . . . . . 17 GLY N . 17315 1 170 . 1 1 38 38 CYS H H 1 8.047 0.050 . 1 . . . . . 18 CYS H . 17315 1 171 . 1 1 38 38 CYS HA H 1 4.372 0.003 . 1 . . . . . 18 CYS HA . 17315 1 172 . 1 1 38 38 CYS HB2 H 1 2.725 0.030 . 2 . . . . . 18 CYS HB2 . 17315 1 173 . 1 1 38 38 CYS HB3 H 1 2.736 0.027 . 2 . . . . . 18 CYS HB3 . 17315 1 174 . 1 1 38 38 CYS CA C 13 60.848 0.014 . 1 . . . . . 18 CYS CA . 17315 1 175 . 1 1 38 38 CYS CB C 13 31.003 0.007 . 1 . . . . . 18 CYS CB . 17315 1 176 . 1 1 38 38 CYS N N 15 121.974 0.050 . 1 . . . . . 18 CYS N . 17315 1 177 . 1 1 39 39 GLU H H 1 9.299 0.006 . 1 . . . . . 19 GLU H . 17315 1 178 . 1 1 39 39 GLU HA H 1 4.606 0.050 . 1 . . . . . 19 GLU HA . 17315 1 179 . 1 1 39 39 GLU HB2 H 1 2.162 0.004 . 2 . . . . . 19 GLU HB2 . 17315 1 180 . 1 1 39 39 GLU HB3 H 1 1.785 0.010 . 2 . . . . . 19 GLU HB3 . 17315 1 181 . 1 1 39 39 GLU HG2 H 1 2.061 0.001 . 2 . . . . . 19 GLU HG2 . 17315 1 182 . 1 1 39 39 GLU HG3 H 1 1.876 0.050 . 2 . . . . . 19 GLU HG3 . 17315 1 183 . 1 1 39 39 GLU CA C 13 55.263 0.050 . 1 . . . . . 19 GLU CA . 17315 1 184 . 1 1 39 39 GLU CB C 13 32.168 0.067 . 1 . . . . . 19 GLU CB . 17315 1 185 . 1 1 39 39 GLU CG C 13 37.123 0.002 . 1 . . . . . 19 GLU CG . 17315 1 186 . 1 1 39 39 GLU N N 15 127.841 0.050 . 1 . . . . . 19 GLU N . 17315 1 187 . 1 1 40 40 ASP H H 1 8.822 0.050 . 1 . . . . . 20 ASP H . 17315 1 188 . 1 1 40 40 ASP HA H 1 4.702 0.001 . 1 . . . . . 20 ASP HA . 17315 1 189 . 1 1 40 40 ASP HB2 H 1 1.804 0.001 . 2 . . . . . 20 ASP HB2 . 17315 1 190 . 1 1 40 40 ASP HB3 H 1 1.667 0.050 . 2 . . . . . 20 ASP HB3 . 17315 1 191 . 1 1 40 40 ASP CA C 13 51.987 0.050 . 1 . . . . . 20 ASP CA . 17315 1 192 . 1 1 40 40 ASP CB C 13 40.593 0.015 . 1 . . . . . 20 ASP CB . 17315 1 193 . 1 1 40 40 ASP N N 15 126.429 0.050 . 1 . . . . . 20 ASP N . 17315 1 194 . 1 1 41 41 PHE H H 1 6.938 0.050 . 1 . . . . . 21 PHE H . 17315 1 195 . 1 1 41 41 PHE HA H 1 4.907 0.010 . 1 . . . . . 21 PHE HA . 17315 1 196 . 1 1 41 41 PHE HB2 H 1 3.063 0.006 . 2 . . . . . 21 PHE HB2 . 17315 1 197 . 1 1 41 41 PHE HB3 H 1 2.974 0.008 . 2 . . . . . 21 PHE HB3 . 17315 1 198 . 1 1 41 41 PHE HD1 H 1 6.800 0.007 . 1 . . . . . 21 PHE HD1 . 17315 1 199 . 1 1 41 41 PHE HD2 H 1 6.800 0.007 . 1 . . . . . 21 PHE HD2 . 17315 1 200 . 1 1 41 41 PHE HE1 H 1 6.967 0.006 . 1 . . . . . 21 PHE HE1 . 17315 1 201 . 1 1 41 41 PHE HE2 H 1 6.967 0.006 . 1 . . . . . 21 PHE HE2 . 17315 1 202 . 1 1 41 41 PHE HZ H 1 6.889 0.004 . 1 . . . . . 21 PHE HZ . 17315 1 203 . 1 1 41 41 PHE CA C 13 56.450 0.050 . 1 . . . . . 21 PHE CA . 17315 1 204 . 1 1 41 41 PHE CB C 13 40.410 0.002 . 1 . . . . . 21 PHE CB . 17315 1 205 . 1 1 41 41 PHE CD1 C 13 132.352 0.048 . 1 . . . . . 21 PHE CD1 . 17315 1 206 . 1 1 41 41 PHE CE1 C 13 129.941 0.048 . 1 . . . . . 21 PHE CE1 . 17315 1 207 . 1 1 41 41 PHE CZ C 13 131.256 0.015 . 1 . . . . . 21 PHE CZ . 17315 1 208 . 1 1 41 41 PHE N N 15 116.122 0.050 . 1 . . . . . 21 PHE N . 17315 1 209 . 1 1 42 42 GLY H H 1 7.448 0.050 . 1 . . . . . 22 GLY H . 17315 1 210 . 1 1 42 42 GLY HA2 H 1 3.891 0.050 . 2 . . . . . 22 GLY HA2 . 17315 1 211 . 1 1 42 42 GLY HA3 H 1 3.577 0.050 . 2 . . . . . 22 GLY HA3 . 17315 1 212 . 1 1 42 42 GLY CA C 13 45.277 0.050 . 1 . . . . . 22 GLY CA . 17315 1 213 . 1 1 42 42 GLY N N 15 105.850 0.050 . 1 . . . . . 22 GLY N . 17315 1 214 . 1 1 43 43 THR H H 1 8.052 0.050 . 1 . . . . . 23 THR H . 17315 1 215 . 1 1 43 43 THR HA H 1 5.553 0.002 . 1 . . . . . 23 THR HA . 17315 1 216 . 1 1 43 43 THR HB H 1 4.135 0.050 . 1 . . . . . 23 THR HB . 17315 1 217 . 1 1 43 43 THR HG21 H 1 1.398 0.050 . 1 . . . . . 23 THR QG2 . 17315 1 218 . 1 1 43 43 THR HG22 H 1 1.398 0.050 . 1 . . . . . 23 THR QG2 . 17315 1 219 . 1 1 43 43 THR HG23 H 1 1.398 0.050 . 1 . . . . . 23 THR QG2 . 17315 1 220 . 1 1 43 43 THR CA C 13 60.256 0.009 . 1 . . . . . 23 THR CA . 17315 1 221 . 1 1 43 43 THR CB C 13 71.893 0.050 . 1 . . . . . 23 THR CB . 17315 1 222 . 1 1 43 43 THR CG2 C 13 23.130 0.050 . 1 . . . . . 23 THR CG2 . 17315 1 223 . 1 1 43 43 THR N N 15 111.473 0.050 . 1 . . . . . 23 THR N . 17315 1 224 . 1 1 44 44 LYS H H 1 9.092 0.050 . 1 . . . . . 24 LYS H . 17315 1 225 . 1 1 44 44 LYS HA H 1 4.662 0.009 . 1 . . . . . 24 LYS HA . 17315 1 226 . 1 1 44 44 LYS HB2 H 1 1.792 0.004 . 2 . . . . . 24 LYS HB2 . 17315 1 227 . 1 1 44 44 LYS HB3 H 1 1.711 0.050 . 2 . . . . . 24 LYS HB3 . 17315 1 228 . 1 1 44 44 LYS HG2 H 1 1.269 0.050 . 1 . . . . . 24 LYS HG2 . 17315 1 229 . 1 1 44 44 LYS HG3 H 1 1.269 0.050 . 1 . . . . . 24 LYS HG3 . 17315 1 230 . 1 1 44 44 LYS HD2 H 1 1.377 0.003 . 1 . . . . . 24 LYS HD2 . 17315 1 231 . 1 1 44 44 LYS HD3 H 1 1.377 0.003 . 1 . . . . . 24 LYS HD3 . 17315 1 232 . 1 1 44 44 LYS HE2 H 1 2.548 0.050 . 1 . . . . . 24 LYS HE2 . 17315 1 233 . 1 1 44 44 LYS HE3 H 1 2.548 0.050 . 1 . . . . . 24 LYS HE3 . 17315 1 234 . 1 1 44 44 LYS CA C 13 55.202 0.050 . 1 . . . . . 24 LYS CA . 17315 1 235 . 1 1 44 44 LYS CB C 13 36.760 0.004 . 1 . . . . . 24 LYS CB . 17315 1 236 . 1 1 44 44 LYS CG C 13 24.939 0.050 . 1 . . . . . 24 LYS CG . 17315 1 237 . 1 1 44 44 LYS CD C 13 29.446 0.005 . 1 . . . . . 24 LYS CD . 17315 1 238 . 1 1 44 44 LYS CE C 13 41.992 0.050 . 1 . . . . . 24 LYS CE . 17315 1 239 . 1 1 44 44 LYS N N 15 122.397 0.050 . 1 . . . . . 24 LYS N . 17315 1 240 . 1 1 45 45 CYS HA H 1 4.985 0.050 . 1 . . . . . 25 CYS HA . 17315 1 241 . 1 1 45 45 CYS HB2 H 1 2.552 0.001 . 2 . . . . . 25 CYS HB2 . 17315 1 242 . 1 1 45 45 CYS HB3 H 1 1.894 0.050 . 2 . . . . . 25 CYS HB3 . 17315 1 243 . 1 1 45 45 CYS CA C 13 56.719 0.013 . 1 . . . . . 25 CYS CA . 17315 1 244 . 1 1 45 45 CYS CB C 13 28.648 0.012 . 1 . . . . . 25 CYS CB . 17315 1 245 . 1 1 46 46 VAL H H 1 8.964 0.050 . 1 . . . . . 26 VAL H . 17315 1 246 . 1 1 46 46 VAL HA H 1 4.407 0.001 . 1 . . . . . 26 VAL HA . 17315 1 247 . 1 1 46 46 VAL HB H 1 1.973 0.050 . 1 . . . . . 26 VAL HB . 17315 1 248 . 1 1 46 46 VAL HG11 H 1 0.827 0.003 . 1 . . . . . 26 VAL QG1 . 17315 1 249 . 1 1 46 46 VAL HG12 H 1 0.827 0.003 . 1 . . . . . 26 VAL QG1 . 17315 1 250 . 1 1 46 46 VAL HG13 H 1 0.827 0.003 . 1 . . . . . 26 VAL QG1 . 17315 1 251 . 1 1 46 46 VAL HG21 H 1 0.827 0.003 . 1 . . . . . 26 VAL QG2 . 17315 1 252 . 1 1 46 46 VAL HG22 H 1 0.827 0.003 . 1 . . . . . 26 VAL QG2 . 17315 1 253 . 1 1 46 46 VAL HG23 H 1 0.827 0.003 . 1 . . . . . 26 VAL QG2 . 17315 1 254 . 1 1 46 46 VAL CA C 13 60.754 0.023 . 1 . . . . . 26 VAL CA . 17315 1 255 . 1 1 46 46 VAL CB C 13 35.167 0.003 . 1 . . . . . 26 VAL CB . 17315 1 256 . 1 1 46 46 VAL CG1 C 13 21.238 0.050 . 1 . . . . . 26 VAL CG1 . 17315 1 257 . 1 1 46 46 VAL CG2 C 13 21.238 0.050 . 1 . . . . . 26 VAL CG2 . 17315 1 258 . 1 1 46 46 VAL N N 15 128.261 0.050 . 1 . . . . . 26 VAL N . 17315 1 259 . 1 1 47 47 ILE H H 1 8.503 0.050 . 1 . . . . . 27 ILE H . 17315 1 260 . 1 1 47 47 ILE HA H 1 4.462 0.002 . 1 . . . . . 27 ILE HA . 17315 1 261 . 1 1 47 47 ILE HB H 1 1.573 0.003 . 1 . . . . . 27 ILE HB . 17315 1 262 . 1 1 47 47 ILE HG12 H 1 1.467 0.003 . 2 . . . . . 27 ILE HG12 . 17315 1 263 . 1 1 47 47 ILE HG13 H 1 0.792 0.002 . 2 . . . . . 27 ILE HG13 . 17315 1 264 . 1 1 47 47 ILE HG21 H 1 0.498 0.050 . 1 . . . . . 27 ILE QG2 . 17315 1 265 . 1 1 47 47 ILE HG22 H 1 0.498 0.050 . 1 . . . . . 27 ILE QG2 . 17315 1 266 . 1 1 47 47 ILE HG23 H 1 0.498 0.050 . 1 . . . . . 27 ILE QG2 . 17315 1 267 . 1 1 47 47 ILE HD11 H 1 0.792 0.050 . 1 . . . . . 27 ILE QD1 . 17315 1 268 . 1 1 47 47 ILE HD12 H 1 0.792 0.050 . 1 . . . . . 27 ILE QD1 . 17315 1 269 . 1 1 47 47 ILE HD13 H 1 0.792 0.050 . 1 . . . . . 27 ILE QD1 . 17315 1 270 . 1 1 47 47 ILE CA C 13 60.862 0.023 . 1 . . . . . 27 ILE CA . 17315 1 271 . 1 1 47 47 ILE CB C 13 39.023 0.028 . 1 . . . . . 27 ILE CB . 17315 1 272 . 1 1 47 47 ILE CG1 C 13 28.435 0.011 . 1 . . . . . 27 ILE CG1 . 17315 1 273 . 1 1 47 47 ILE CG2 C 13 17.764 0.050 . 1 . . . . . 27 ILE CG2 . 17315 1 274 . 1 1 47 47 ILE CD1 C 13 13.992 0.050 . 1 . . . . . 27 ILE CD1 . 17315 1 275 . 1 1 47 47 ILE N N 15 126.567 0.050 . 1 . . . . . 27 ILE N . 17315 1 276 . 1 1 48 48 GLU H H 1 8.889 0.002 . 1 . . . . . 28 GLU H . 17315 1 277 . 1 1 48 48 GLU HA H 1 4.510 0.010 . 1 . . . . . 28 GLU HA . 17315 1 278 . 1 1 48 48 GLU HB2 H 1 1.663 0.004 . 2 . . . . . 28 GLU HB2 . 17315 1 279 . 1 1 48 48 GLU HB3 H 1 1.855 0.050 . 2 . . . . . 28 GLU HB3 . 17315 1 280 . 1 1 48 48 GLU HG2 H 1 2.032 0.050 . 2 . . . . . 28 GLU HG2 . 17315 1 281 . 1 1 48 48 GLU HG3 H 1 1.992 0.050 . 2 . . . . . 28 GLU HG3 . 17315 1 282 . 1 1 48 48 GLU CA C 13 54.649 0.050 . 1 . . . . . 28 GLU CA . 17315 1 283 . 1 1 48 48 GLU CB C 13 32.563 0.050 . 1 . . . . . 28 GLU CB . 17315 1 284 . 1 1 48 48 GLU CG C 13 36.230 0.004 . 1 . . . . . 28 GLU CG . 17315 1 285 . 1 1 48 48 GLU N N 15 128.605 0.003 . 1 . . . . . 28 GLU N . 17315 1 286 . 1 1 49 49 GLU H H 1 8.537 0.001 . 1 . . . . . 29 GLU H . 17315 1 287 . 1 1 49 49 GLU HA H 1 4.521 0.006 . 1 . . . . . 29 GLU HA . 17315 1 288 . 1 1 49 49 GLU HB2 H 1 1.801 0.050 . 2 . . . . . 29 GLU HB2 . 17315 1 289 . 1 1 49 49 GLU HB3 H 1 1.862 0.050 . 2 . . . . . 29 GLU HB3 . 17315 1 290 . 1 1 49 49 GLU CA C 13 55.536 0.050 . 1 . . . . . 29 GLU CA . 17315 1 291 . 1 1 49 49 GLU N N 15 122.908 0.002 . 1 . . . . . 29 GLU N . 17315 1 292 . 1 1 50 50 VAL H H 1 8.702 0.003 . 1 . . . . . 30 VAL H . 17315 1 293 . 1 1 50 50 VAL HA H 1 4.213 0.005 . 1 . . . . . 30 VAL HA . 17315 1 294 . 1 1 50 50 VAL HB H 1 1.964 0.003 . 1 . . . . . 30 VAL HB . 17315 1 295 . 1 1 50 50 VAL HG11 H 1 0.761 0.050 . 2 . . . . . 30 VAL QG1 . 17315 1 296 . 1 1 50 50 VAL HG12 H 1 0.761 0.050 . 2 . . . . . 30 VAL QG1 . 17315 1 297 . 1 1 50 50 VAL HG13 H 1 0.761 0.050 . 2 . . . . . 30 VAL QG1 . 17315 1 298 . 1 1 50 50 VAL HG21 H 1 0.815 0.050 . 2 . . . . . 30 VAL QG2 . 17315 1 299 . 1 1 50 50 VAL HG22 H 1 0.815 0.050 . 2 . . . . . 30 VAL QG2 . 17315 1 300 . 1 1 50 50 VAL HG23 H 1 0.815 0.050 . 2 . . . . . 30 VAL QG2 . 17315 1 301 . 1 1 50 50 VAL CA C 13 61.698 0.005 . 1 . . . . . 30 VAL CA . 17315 1 302 . 1 1 50 50 VAL CB C 13 34.243 0.024 . 1 . . . . . 30 VAL CB . 17315 1 303 . 1 1 50 50 VAL CG1 C 13 21.219 0.001 . 1 . . . . . 30 VAL CG1 . 17315 1 304 . 1 1 50 50 VAL CG2 C 13 21.319 0.001 . 1 . . . . . 30 VAL CG2 . 17315 1 305 . 1 1 50 50 VAL N N 15 124.160 0.003 . 1 . . . . . 30 VAL N . 17315 1 306 . 1 1 51 51 LYS H H 1 8.647 0.050 . 1 . . . . . 31 LYS H . 17315 1 307 . 1 1 51 51 LYS HA H 1 4.210 0.050 . 1 . . . . . 31 LYS HA . 17315 1 308 . 1 1 51 51 LYS HB2 H 1 1.744 0.050 . 2 . . . . . 31 LYS HB2 . 17315 1 309 . 1 1 51 51 LYS HB3 H 1 1.638 0.050 . 2 . . . . . 31 LYS HB3 . 17315 1 310 . 1 1 51 51 LYS CB C 13 33.877 0.050 . 1 . . . . . 31 LYS CB . 17315 1 311 . 1 1 51 51 LYS N N 15 127.367 0.050 . 1 . . . . . 31 LYS N . 17315 1 312 . 1 1 52 52 SER H H 1 8.525 0.050 . 1 . . . . . 32 SER H . 17315 1 313 . 1 1 52 52 SER HA H 1 4.497 0.001 . 1 . . . . . 32 SER HA . 17315 1 314 . 1 1 52 52 SER HB2 H 1 3.797 0.003 . 2 . . . . . 32 SER HB2 . 17315 1 315 . 1 1 52 52 SER HB3 H 1 3.746 0.050 . 2 . . . . . 32 SER HB3 . 17315 1 316 . 1 1 52 52 SER CA C 13 58.109 0.050 . 1 . . . . . 32 SER CA . 17315 1 317 . 1 1 52 52 SER CB C 13 64.417 0.013 . 1 . . . . . 32 SER CB . 17315 1 318 . 1 1 52 52 SER N N 15 118.761 0.050 . 1 . . . . . 32 SER N . 17315 1 319 . 1 1 55 55 LYS H H 1 8.338 0.050 . 1 . . . . . 35 LYS H . 17315 1 320 . 1 1 55 55 LYS HA H 1 4.281 0.001 . 1 . . . . . 35 LYS HA . 17315 1 321 . 1 1 55 55 LYS HB2 H 1 1.726 0.004 . 2 . . . . . 35 LYS HB2 . 17315 1 322 . 1 1 55 55 LYS HB3 H 1 1.645 0.050 . 2 . . . . . 35 LYS HB3 . 17315 1 323 . 1 1 55 55 LYS CA C 13 56.974 0.001 . 1 . . . . . 35 LYS CA . 17315 1 324 . 1 1 55 55 LYS CB C 13 33.181 0.052 . 1 . . . . . 35 LYS CB . 17315 1 325 . 1 1 55 55 LYS N N 15 122.621 0.050 . 1 . . . . . 35 LYS N . 17315 1 326 . 1 1 56 56 THR H H 1 8.207 0.050 . 1 . . . . . 36 THR H . 17315 1 327 . 1 1 56 56 THR HA H 1 4.345 0.050 . 1 . . . . . 36 THR HA . 17315 1 328 . 1 1 56 56 THR HB H 1 4.236 0.003 . 1 . . . . . 36 THR HB . 17315 1 329 . 1 1 56 56 THR HG21 H 1 1.105 0.001 . 1 . . . . . 36 THR QG2 . 17315 1 330 . 1 1 56 56 THR HG22 H 1 1.105 0.001 . 1 . . . . . 36 THR QG2 . 17315 1 331 . 1 1 56 56 THR HG23 H 1 1.105 0.001 . 1 . . . . . 36 THR QG2 . 17315 1 332 . 1 1 56 56 THR CA C 13 61.604 0.001 . 1 . . . . . 36 THR CA . 17315 1 333 . 1 1 56 56 THR CB C 13 70.193 0.004 . 1 . . . . . 36 THR CB . 17315 1 334 . 1 1 56 56 THR CG2 C 13 21.859 0.050 . 1 . . . . . 36 THR CG2 . 17315 1 335 . 1 1 56 56 THR N N 15 114.884 0.050 . 1 . . . . . 36 THR N . 17315 1 336 . 1 1 57 57 LEU H H 1 8.208 0.050 . 1 . . . . . 37 LEU H . 17315 1 337 . 1 1 57 57 LEU HA H 1 4.222 0.002 . 1 . . . . . 37 LEU HA . 17315 1 338 . 1 1 57 57 LEU HB2 H 1 1.571 0.004 . 2 . . . . . 37 LEU HB2 . 17315 1 339 . 1 1 57 57 LEU HB3 H 1 1.503 0.001 . 2 . . . . . 37 LEU HB3 . 17315 1 340 . 1 1 57 57 LEU CA C 13 56.002 0.037 . 1 . . . . . 37 LEU CA . 17315 1 341 . 1 1 57 57 LEU CB C 13 42.351 0.011 . 1 . . . . . 37 LEU CB . 17315 1 342 . 1 1 57 57 LEU N N 15 122.908 0.050 . 1 . . . . . 37 LEU N . 17315 1 343 . 1 1 58 58 LEU H H 1 8.044 0.050 . 1 . . . . . 38 LEU H . 17315 1 344 . 1 1 58 58 LEU HA H 1 4.266 0.002 . 1 . . . . . 38 LEU HA . 17315 1 345 . 1 1 58 58 LEU HB2 H 1 1.506 0.003 . 1 . . . . . 38 LEU HB2 . 17315 1 346 . 1 1 58 58 LEU HB3 H 1 1.506 0.003 . 1 . . . . . 38 LEU HB3 . 17315 1 347 . 1 1 58 58 LEU HG H 1 1.516 0.004 . 1 . . . . . 38 LEU HG . 17315 1 348 . 1 1 58 58 LEU HD11 H 1 0.740 0.001 . 2 . . . . . 38 LEU QD1 . 17315 1 349 . 1 1 58 58 LEU HD12 H 1 0.740 0.001 . 2 . . . . . 38 LEU QD1 . 17315 1 350 . 1 1 58 58 LEU HD13 H 1 0.740 0.001 . 2 . . . . . 38 LEU QD1 . 17315 1 351 . 1 1 58 58 LEU HD21 H 1 0.776 0.001 . 2 . . . . . 38 LEU QD2 . 17315 1 352 . 1 1 58 58 LEU HD22 H 1 0.776 0.001 . 2 . . . . . 38 LEU QD2 . 17315 1 353 . 1 1 58 58 LEU HD23 H 1 0.776 0.001 . 2 . . . . . 38 LEU QD2 . 17315 1 354 . 1 1 58 58 LEU CA C 13 55.331 0.015 . 1 . . . . . 38 LEU CA . 17315 1 355 . 1 1 58 58 LEU CB C 13 42.634 0.035 . 1 . . . . . 38 LEU CB . 17315 1 356 . 1 1 58 58 LEU CG C 13 27.178 0.050 . 1 . . . . . 38 LEU CG . 17315 1 357 . 1 1 58 58 LEU CD1 C 13 23.710 0.006 . 1 . . . . . 38 LEU CD1 . 17315 1 358 . 1 1 58 58 LEU CD2 C 13 23.492 0.009 . 1 . . . . . 38 LEU CD2 . 17315 1 359 . 1 1 58 58 LEU N N 15 120.057 0.050 . 1 . . . . . 38 LEU N . 17315 1 360 . 1 1 59 59 ASN H H 1 8.204 0.050 . 1 . . . . . 39 ASN H . 17315 1 361 . 1 1 59 59 ASN HA H 1 4.637 0.001 . 1 . . . . . 39 ASN HA . 17315 1 362 . 1 1 59 59 ASN HB2 H 1 2.738 0.001 . 2 . . . . . 39 ASN HB2 . 17315 1 363 . 1 1 59 59 ASN HB3 H 1 2.805 0.050 . 2 . . . . . 39 ASN HB3 . 17315 1 364 . 1 1 59 59 ASN HD21 H 1 7.534 0.050 . 2 . . . . . 39 ASN HD21 . 17315 1 365 . 1 1 59 59 ASN HD22 H 1 6.856 0.050 . 2 . . . . . 39 ASN HD22 . 17315 1 366 . 1 1 59 59 ASN CA C 13 53.692 0.006 . 1 . . . . . 39 ASN CA . 17315 1 367 . 1 1 59 59 ASN CB C 13 39.001 0.018 . 1 . . . . . 39 ASN CB . 17315 1 368 . 1 1 59 59 ASN N N 15 118.076 0.050 . 1 . . . . . 39 ASN N . 17315 1 369 . 1 1 59 59 ASN ND2 N 15 112.715 0.050 . 1 . . . . . 39 ASN ND2 . 17315 1 370 . 1 1 60 60 THR H H 1 7.933 0.050 . 1 . . . . . 40 THR H . 17315 1 371 . 1 1 60 60 THR HA H 1 4.292 0.006 . 1 . . . . . 40 THR HA . 17315 1 372 . 1 1 60 60 THR HB H 1 4.181 0.012 . 1 . . . . . 40 THR HB . 17315 1 373 . 1 1 60 60 THR HG21 H 1 1.099 0.001 . 1 . . . . . 40 THR QG2 . 17315 1 374 . 1 1 60 60 THR HG22 H 1 1.099 0.001 . 1 . . . . . 40 THR QG2 . 17315 1 375 . 1 1 60 60 THR HG23 H 1 1.099 0.001 . 1 . . . . . 40 THR QG2 . 17315 1 376 . 1 1 60 60 THR CA C 13 62.347 0.016 . 1 . . . . . 40 THR CA . 17315 1 377 . 1 1 60 60 THR CB C 13 69.869 0.005 . 1 . . . . . 40 THR CB . 17315 1 378 . 1 1 60 60 THR CG2 C 13 21.817 0.063 . 1 . . . . . 40 THR CG2 . 17315 1 379 . 1 1 60 60 THR N N 15 113.018 0.050 . 1 . . . . . 40 THR N . 17315 1 380 . 1 1 61 61 GLU H H 1 8.339 0.001 . 1 . . . . . 41 GLU H . 17315 1 381 . 1 1 61 61 GLU HA H 1 4.279 0.005 . 1 . . . . . 41 GLU HA . 17315 1 382 . 1 1 61 61 GLU HB2 H 1 1.957 0.050 . 2 . . . . . 41 GLU HB2 . 17315 1 383 . 1 1 61 61 GLU HB3 H 1 1.870 0.002 . 2 . . . . . 41 GLU HB3 . 17315 1 384 . 1 1 61 61 GLU HG2 H 1 2.141 0.002 . 2 . . . . . 41 GLU HG2 . 17315 1 385 . 1 1 61 61 GLU HG3 H 1 2.189 0.004 . 2 . . . . . 41 GLU HG3 . 17315 1 386 . 1 1 61 61 GLU CA C 13 56.404 0.040 . 1 . . . . . 41 GLU CA . 17315 1 387 . 1 1 61 61 GLU CB C 13 30.799 0.029 . 1 . . . . . 41 GLU CB . 17315 1 388 . 1 1 61 61 GLU CG C 13 36.423 0.021 . 1 . . . . . 41 GLU CG . 17315 1 389 . 1 1 61 61 GLU N N 15 122.618 0.002 . 1 . . . . . 41 GLU N . 17315 1 390 . 1 1 62 62 LEU H H 1 8.108 0.050 . 1 . . . . . 42 LEU H . 17315 1 391 . 1 1 62 62 LEU HA H 1 4.320 0.050 . 1 . . . . . 42 LEU HA . 17315 1 392 . 1 1 62 62 LEU CA C 13 55.155 0.050 . 1 . . . . . 42 LEU CA . 17315 1 393 . 1 1 62 62 LEU N N 15 122.299 0.050 . 1 . . . . . 42 LEU N . 17315 1 394 . 1 1 63 63 HIS HA H 1 4.509 0.006 . 1 . . . . . 43 HIS HA . 17315 1 395 . 1 1 63 63 HIS HB2 H 1 2.963 0.050 . 2 . . . . . 43 HIS HB2 . 17315 1 396 . 1 1 63 63 HIS HB3 H 1 3.015 0.002 . 2 . . . . . 43 HIS HB3 . 17315 1 397 . 1 1 63 63 HIS CA C 13 56.609 0.050 . 1 . . . . . 43 HIS CA . 17315 1 398 . 1 1 63 63 HIS CB C 13 30.983 0.042 . 1 . . . . . 43 HIS CB . 17315 1 399 . 1 1 64 64 LEU H H 1 8.229 0.050 . 1 . . . . . 44 LEU H . 17315 1 400 . 1 1 64 64 LEU HA H 1 4.640 0.011 . 1 . . . . . 44 LEU HA . 17315 1 401 . 1 1 64 64 LEU HB2 H 1 1.512 0.002 . 2 . . . . . 44 LEU HB2 . 17315 1 402 . 1 1 64 64 LEU HB3 H 1 1.352 0.050 . 2 . . . . . 44 LEU HB3 . 17315 1 403 . 1 1 64 64 LEU HG H 1 1.351 0.050 . 1 . . . . . 44 LEU HG . 17315 1 404 . 1 1 64 64 LEU HD11 H 1 0.704 0.050 . 2 . . . . . 44 LEU QD1 . 17315 1 405 . 1 1 64 64 LEU HD12 H 1 0.704 0.050 . 2 . . . . . 44 LEU QD1 . 17315 1 406 . 1 1 64 64 LEU HD13 H 1 0.704 0.050 . 2 . . . . . 44 LEU QD1 . 17315 1 407 . 1 1 64 64 LEU HD21 H 1 0.758 0.001 . 2 . . . . . 44 LEU QD2 . 17315 1 408 . 1 1 64 64 LEU HD22 H 1 0.758 0.001 . 2 . . . . . 44 LEU QD2 . 17315 1 409 . 1 1 64 64 LEU HD23 H 1 0.758 0.001 . 2 . . . . . 44 LEU QD2 . 17315 1 410 . 1 1 64 64 LEU CA C 13 54.560 0.050 . 1 . . . . . 44 LEU CA . 17315 1 411 . 1 1 64 64 LEU CB C 13 43.389 0.009 . 1 . . . . . 44 LEU CB . 17315 1 412 . 1 1 64 64 LEU CG C 13 27.184 0.012 . 1 . . . . . 44 LEU CG . 17315 1 413 . 1 1 64 64 LEU CD1 C 13 24.131 0.050 . 1 . . . . . 44 LEU CD1 . 17315 1 414 . 1 1 64 64 LEU CD2 C 13 25.343 0.007 . 1 . . . . . 44 LEU CD2 . 17315 1 415 . 1 1 64 64 LEU N N 15 123.498 0.050 . 1 . . . . . 44 LEU N . 17315 1 416 . 1 1 65 65 THR H H 1 8.525 0.050 . 1 . . . . . 45 THR H . 17315 1 417 . 1 1 65 65 THR HA H 1 4.292 0.050 . 1 . . . . . 45 THR HA . 17315 1 418 . 1 1 65 65 THR HB H 1 3.946 0.001 . 1 . . . . . 45 THR HB . 17315 1 419 . 1 1 65 65 THR HG21 H 1 0.915 0.050 . 1 . . . . . 45 THR QG2 . 17315 1 420 . 1 1 65 65 THR HG22 H 1 0.915 0.050 . 1 . . . . . 45 THR QG2 . 17315 1 421 . 1 1 65 65 THR HG23 H 1 0.915 0.050 . 1 . . . . . 45 THR QG2 . 17315 1 422 . 1 1 65 65 THR CA C 13 62.321 0.050 . 1 . . . . . 45 THR CA . 17315 1 423 . 1 1 65 65 THR CB C 13 70.623 0.005 . 1 . . . . . 45 THR CB . 17315 1 424 . 1 1 65 65 THR CG2 C 13 21.734 0.006 . 1 . . . . . 45 THR CG2 . 17315 1 425 . 1 1 65 65 THR N N 15 118.761 0.050 . 1 . . . . . 45 THR N . 17315 1 426 . 1 1 66 66 LYS H H 1 8.190 0.050 . 1 . . . . . 46 LYS H . 17315 1 427 . 1 1 66 66 LYS HA H 1 4.696 0.008 . 1 . . . . . 46 LYS HA . 17315 1 428 . 1 1 66 66 LYS HB2 H 1 1.501 0.050 . 2 . . . . . 46 LYS HB2 . 17315 1 429 . 1 1 66 66 LYS HB3 H 1 1.224 0.005 . 2 . . . . . 46 LYS HB3 . 17315 1 430 . 1 1 66 66 LYS HG2 H 1 1.227 0.050 . 2 . . . . . 46 LYS HG2 . 17315 1 431 . 1 1 66 66 LYS HG3 H 1 0.970 0.001 . 2 . . . . . 46 LYS HG3 . 17315 1 432 . 1 1 66 66 LYS HD2 H 1 1.490 0.005 . 1 . . . . . 46 LYS HD2 . 17315 1 433 . 1 1 66 66 LYS HD3 H 1 1.490 0.005 . 1 . . . . . 46 LYS HD3 . 17315 1 434 . 1 1 66 66 LYS HE2 H 1 2.824 0.004 . 1 . . . . . 46 LYS HE2 . 17315 1 435 . 1 1 66 66 LYS HE3 H 1 2.824 0.004 . 1 . . . . . 46 LYS HE3 . 17315 1 436 . 1 1 66 66 LYS CA C 13 55.789 0.050 . 1 . . . . . 46 LYS CA . 17315 1 437 . 1 1 66 66 LYS CB C 13 34.303 0.003 . 1 . . . . . 46 LYS CB . 17315 1 438 . 1 1 66 66 LYS CG C 13 25.621 0.003 . 1 . . . . . 46 LYS CG . 17315 1 439 . 1 1 66 66 LYS CD C 13 29.356 0.050 . 1 . . . . . 46 LYS CD . 17315 1 440 . 1 1 66 66 LYS CE C 13 42.144 0.050 . 1 . . . . . 46 LYS CE . 17315 1 441 . 1 1 66 66 LYS N N 15 125.089 0.050 . 1 . . . . . 46 LYS N . 17315 1 442 . 1 1 67 67 TYR H H 1 8.704 0.003 . 1 . . . . . 47 TYR H . 17315 1 443 . 1 1 67 67 TYR HA H 1 4.412 0.001 . 1 . . . . . 47 TYR HA . 17315 1 444 . 1 1 67 67 TYR HB2 H 1 2.648 0.006 . 2 . . . . . 47 TYR HB2 . 17315 1 445 . 1 1 67 67 TYR HB3 H 1 2.452 0.008 . 2 . . . . . 47 TYR HB3 . 17315 1 446 . 1 1 67 67 TYR HD1 H 1 6.763 0.001 . 1 . . . . . 47 TYR HD1 . 17315 1 447 . 1 1 67 67 TYR HD2 H 1 6.763 0.001 . 1 . . . . . 47 TYR HD2 . 17315 1 448 . 1 1 67 67 TYR HE1 H 1 6.683 0.050 . 1 . . . . . 47 TYR HE1 . 17315 1 449 . 1 1 67 67 TYR HE2 H 1 6.683 0.050 . 1 . . . . . 47 TYR HE2 . 17315 1 450 . 1 1 67 67 TYR CA C 13 57.454 0.029 . 1 . . . . . 47 TYR CA . 17315 1 451 . 1 1 67 67 TYR CB C 13 42.225 0.050 . 1 . . . . . 47 TYR CB . 17315 1 452 . 1 1 67 67 TYR CD1 C 13 132.697 0.011 . 1 . . . . . 47 TYR CD1 . 17315 1 453 . 1 1 67 67 TYR CE1 C 13 117.826 0.050 . 1 . . . . . 47 TYR CE1 . 17315 1 454 . 1 1 67 67 TYR N N 15 119.994 0.050 . 1 . . . . . 47 TYR N . 17315 1 455 . 1 1 68 68 TYR H H 1 8.776 0.050 . 1 . . . . . 48 TYR H . 17315 1 456 . 1 1 68 68 TYR HA H 1 4.612 0.050 . 1 . . . . . 48 TYR HA . 17315 1 457 . 1 1 68 68 TYR HB2 H 1 2.809 0.009 . 2 . . . . . 48 TYR HB2 . 17315 1 458 . 1 1 68 68 TYR HB3 H 1 2.642 0.050 . 2 . . . . . 48 TYR HB3 . 17315 1 459 . 1 1 68 68 TYR HD1 H 1 6.810 0.001 . 1 . . . . . 48 TYR HD1 . 17315 1 460 . 1 1 68 68 TYR HD2 H 1 6.810 0.001 . 1 . . . . . 48 TYR HD2 . 17315 1 461 . 1 1 68 68 TYR HE1 H 1 6.721 0.008 . 1 . . . . . 48 TYR HE1 . 17315 1 462 . 1 1 68 68 TYR HE2 H 1 6.721 0.008 . 1 . . . . . 48 TYR HE2 . 17315 1 463 . 1 1 68 68 TYR CA C 13 57.524 0.050 . 1 . . . . . 48 TYR CA . 17315 1 464 . 1 1 68 68 TYR CB C 13 40.536 0.051 . 1 . . . . . 48 TYR CB . 17315 1 465 . 1 1 68 68 TYR CD1 C 13 133.587 0.050 . 1 . . . . . 48 TYR CD1 . 17315 1 466 . 1 1 68 68 TYR CE1 C 13 117.879 0.050 . 1 . . . . . 48 TYR CE1 . 17315 1 467 . 1 1 68 68 TYR N N 15 120.591 0.050 . 1 . . . . . 48 TYR N . 17315 1 468 . 1 1 69 69 GLY H H 1 8.967 0.050 . 1 . . . . . 49 GLY H . 17315 1 469 . 1 1 69 69 GLY HA2 H 1 5.095 0.001 . 2 . . . . . 49 GLY HA2 . 17315 1 470 . 1 1 69 69 GLY HA3 H 1 3.596 0.050 . 2 . . . . . 49 GLY HA3 . 17315 1 471 . 1 1 69 69 GLY CA C 13 44.810 0.011 . 1 . . . . . 49 GLY CA . 17315 1 472 . 1 1 69 69 GLY N N 15 109.869 0.050 . 1 . . . . . 49 GLY N . 17315 1 473 . 1 1 70 70 PHE H H 1 9.379 0.050 . 1 . . . . . 50 PHE H . 17315 1 474 . 1 1 70 70 PHE HA H 1 5.234 0.001 . 1 . . . . . 50 PHE HA . 17315 1 475 . 1 1 70 70 PHE HB2 H 1 2.519 0.001 . 2 . . . . . 50 PHE HB2 . 17315 1 476 . 1 1 70 70 PHE HB3 H 1 3.211 0.008 . 2 . . . . . 50 PHE HB3 . 17315 1 477 . 1 1 70 70 PHE HD1 H 1 7.074 0.009 . 1 . . . . . 50 PHE HD1 . 17315 1 478 . 1 1 70 70 PHE HD2 H 1 7.074 0.009 . 1 . . . . . 50 PHE HD2 . 17315 1 479 . 1 1 70 70 PHE HE1 H 1 7.329 0.007 . 1 . . . . . 50 PHE HE1 . 17315 1 480 . 1 1 70 70 PHE HE2 H 1 7.329 0.007 . 1 . . . . . 50 PHE HE2 . 17315 1 481 . 1 1 70 70 PHE HZ H 1 7.274 0.001 . 1 . . . . . 50 PHE HZ . 17315 1 482 . 1 1 70 70 PHE CA C 13 57.692 0.019 . 1 . . . . . 50 PHE CA . 17315 1 483 . 1 1 70 70 PHE CB C 13 42.847 0.007 . 1 . . . . . 50 PHE CB . 17315 1 484 . 1 1 70 70 PHE CD1 C 13 131.204 0.046 . 1 . . . . . 50 PHE CD1 . 17315 1 485 . 1 1 70 70 PHE CE1 C 13 131.563 0.042 . 1 . . . . . 50 PHE CE1 . 17315 1 486 . 1 1 70 70 PHE CZ C 13 130.247 0.050 . 1 . . . . . 50 PHE CZ . 17315 1 487 . 1 1 70 70 PHE N N 15 129.100 0.050 . 1 . . . . . 50 PHE N . 17315 1 488 . 1 1 71 71 SER H H 1 9.141 0.050 . 1 . . . . . 51 SER H . 17315 1 489 . 1 1 71 71 SER HA H 1 5.553 0.002 . 1 . . . . . 51 SER HA . 17315 1 490 . 1 1 71 71 SER HB2 H 1 3.813 0.003 . 2 . . . . . 51 SER HB2 . 17315 1 491 . 1 1 71 71 SER HB3 H 1 3.745 0.050 . 2 . . . . . 51 SER HB3 . 17315 1 492 . 1 1 71 71 SER CA C 13 57.234 0.050 . 1 . . . . . 51 SER CA . 17315 1 493 . 1 1 71 71 SER CB C 13 67.174 0.018 . 1 . . . . . 51 SER CB . 17315 1 494 . 1 1 71 71 SER N N 15 117.250 0.050 . 1 . . . . . 51 SER N . 17315 1 495 . 1 1 72 72 PHE H H 1 9.104 0.050 . 1 . . . . . 52 PHE H . 17315 1 496 . 1 1 72 72 PHE HA H 1 5.211 0.003 . 1 . . . . . 52 PHE HA . 17315 1 497 . 1 1 72 72 PHE HB2 H 1 3.258 0.003 . 2 . . . . . 52 PHE HB2 . 17315 1 498 . 1 1 72 72 PHE HB3 H 1 2.942 0.005 . 2 . . . . . 52 PHE HB3 . 17315 1 499 . 1 1 72 72 PHE HD1 H 1 7.006 0.005 . 1 . . . . . 52 PHE HD1 . 17315 1 500 . 1 1 72 72 PHE HD2 H 1 7.006 0.005 . 1 . . . . . 52 PHE HD2 . 17315 1 501 . 1 1 72 72 PHE HE1 H 1 6.956 0.005 . 1 . . . . . 52 PHE HE1 . 17315 1 502 . 1 1 72 72 PHE HE2 H 1 6.956 0.005 . 1 . . . . . 52 PHE HE2 . 17315 1 503 . 1 1 72 72 PHE HZ H 1 6.774 0.001 . 1 . . . . . 52 PHE HZ . 17315 1 504 . 1 1 72 72 PHE CA C 13 57.260 0.050 . 1 . . . . . 52 PHE CA . 17315 1 505 . 1 1 72 72 PHE CB C 13 41.880 0.041 . 1 . . . . . 52 PHE CB . 17315 1 506 . 1 1 72 72 PHE CD1 C 13 132.193 0.023 . 1 . . . . . 52 PHE CD1 . 17315 1 507 . 1 1 72 72 PHE CE1 C 13 133.261 0.050 . 1 . . . . . 52 PHE CE1 . 17315 1 508 . 1 1 72 72 PHE CZ C 13 129.675 0.050 . 1 . . . . . 52 PHE CZ . 17315 1 509 . 1 1 72 72 PHE N N 15 123.862 0.050 . 1 . . . . . 52 PHE N . 17315 1 510 . 1 1 73 73 PHE H H 1 8.586 0.050 . 1 . . . . . 53 PHE H . 17315 1 511 . 1 1 73 73 PHE HA H 1 5.416 0.003 . 1 . . . . . 53 PHE HA . 17315 1 512 . 1 1 73 73 PHE HB2 H 1 2.663 0.050 . 2 . . . . . 53 PHE HB2 . 17315 1 513 . 1 1 73 73 PHE HB3 H 1 2.462 0.004 . 2 . . . . . 53 PHE HB3 . 17315 1 514 . 1 1 73 73 PHE HD1 H 1 6.708 0.003 . 1 . . . . . 53 PHE HD1 . 17315 1 515 . 1 1 73 73 PHE HD2 H 1 6.708 0.003 . 1 . . . . . 53 PHE HD2 . 17315 1 516 . 1 1 73 73 PHE HE1 H 1 6.952 0.005 . 1 . . . . . 53 PHE HE1 . 17315 1 517 . 1 1 73 73 PHE HE2 H 1 6.952 0.005 . 1 . . . . . 53 PHE HE2 . 17315 1 518 . 1 1 73 73 PHE HZ H 1 7.055 0.001 . 1 . . . . . 53 PHE HZ . 17315 1 519 . 1 1 73 73 PHE CA C 13 55.376 0.050 . 1 . . . . . 53 PHE CA . 17315 1 520 . 1 1 73 73 PHE CB C 13 43.622 0.050 . 1 . . . . . 53 PHE CB . 17315 1 521 . 1 1 73 73 PHE CD1 C 13 131.982 0.038 . 1 . . . . . 53 PHE CD1 . 17315 1 522 . 1 1 73 73 PHE CE1 C 13 131.061 0.050 . 1 . . . . . 53 PHE CE1 . 17315 1 523 . 1 1 73 73 PHE CZ C 13 129.638 0.034 . 1 . . . . . 53 PHE CZ . 17315 1 524 . 1 1 73 73 PHE N N 15 127.380 0.050 . 1 . . . . . 53 PHE N . 17315 1 525 . 1 1 74 74 ARG H H 1 8.543 0.050 . 1 . . . . . 54 ARG H . 17315 1 526 . 1 1 74 74 ARG HA H 1 5.007 0.007 . 1 . . . . . 54 ARG HA . 17315 1 527 . 1 1 74 74 ARG HB2 H 1 1.972 0.008 . 2 . . . . . 54 ARG HB2 . 17315 1 528 . 1 1 74 74 ARG HB3 H 1 1.912 0.012 . 2 . . . . . 54 ARG HB3 . 17315 1 529 . 1 1 74 74 ARG HD2 H 1 2.957 0.002 . 2 . . . . . 54 ARG HD2 . 17315 1 530 . 1 1 74 74 ARG HD3 H 1 2.867 0.005 . 2 . . . . . 54 ARG HD3 . 17315 1 531 . 1 1 74 74 ARG HE H 1 8.357 0.003 . 1 . . . . . 54 ARG HE . 17315 1 532 . 1 1 74 74 ARG CA C 13 56.421 0.074 . 1 . . . . . 54 ARG CA . 17315 1 533 . 1 1 74 74 ARG CB C 13 33.541 0.027 . 1 . . . . . 54 ARG CB . 17315 1 534 . 1 1 74 74 ARG CD C 13 44.579 0.074 . 1 . . . . . 54 ARG CD . 17315 1 535 . 1 1 74 74 ARG N N 15 116.234 0.050 . 1 . . . . . 54 ARG N . 17315 1 536 . 1 1 74 74 ARG NE N 15 88.817 0.037 . 1 . . . . . 54 ARG NE . 17315 1 537 . 1 1 75 75 HIS H H 1 9.414 0.009 . 1 . . . . . 55 HIS H . 17315 1 538 . 1 1 75 75 HIS HA H 1 4.058 0.003 . 1 . . . . . 55 HIS HA . 17315 1 539 . 1 1 75 75 HIS HB2 H 1 3.584 0.001 . 2 . . . . . 55 HIS HB2 . 17315 1 540 . 1 1 75 75 HIS HB3 H 1 3.288 0.001 . 2 . . . . . 55 HIS HB3 . 17315 1 541 . 1 1 75 75 HIS HD2 H 1 6.959 0.006 . 1 . . . . . 55 HIS HD2 . 17315 1 542 . 1 1 75 75 HIS HE1 H 1 8.234 0.006 . 1 . . . . . 55 HIS HE1 . 17315 1 543 . 1 1 75 75 HIS CA C 13 58.347 0.050 . 1 . . . . . 55 HIS CA . 17315 1 544 . 1 1 75 75 HIS CB C 13 26.987 0.018 . 1 . . . . . 55 HIS CB . 17315 1 545 . 1 1 75 75 HIS CD2 C 13 126.048 0.048 . 1 . . . . . 55 HIS CD2 . 17315 1 546 . 1 1 75 75 HIS CE1 C 13 140.169 0.016 . 1 . . . . . 55 HIS CE1 . 17315 1 547 . 1 1 75 75 HIS N N 15 127.335 0.050 . 1 . . . . . 55 HIS N . 17315 1 548 . 1 1 76 76 GLY H H 1 8.856 0.050 . 1 . . . . . 56 GLY H . 17315 1 549 . 1 1 76 76 GLY HA2 H 1 3.986 0.050 . 2 . . . . . 56 GLY HA2 . 17315 1 550 . 1 1 76 76 GLY HA3 H 1 3.478 0.050 . 2 . . . . . 56 GLY HA3 . 17315 1 551 . 1 1 76 76 GLY CA C 13 45.920 0.050 . 1 . . . . . 56 GLY CA . 17315 1 552 . 1 1 76 76 GLY N N 15 103.038 0.050 . 1 . . . . . 56 GLY N . 17315 1 553 . 1 1 77 77 ASN H H 1 7.904 0.050 . 1 . . . . . 57 ASN H . 17315 1 554 . 1 1 77 77 ASN HA H 1 5.095 0.050 . 1 . . . . . 57 ASN HA . 17315 1 555 . 1 1 77 77 ASN HB2 H 1 2.724 0.003 . 2 . . . . . 57 ASN HB2 . 17315 1 556 . 1 1 77 77 ASN HB3 H 1 2.690 0.001 . 2 . . . . . 57 ASN HB3 . 17315 1 557 . 1 1 77 77 ASN HD21 H 1 7.385 0.050 . 2 . . . . . 57 ASN HD21 . 17315 1 558 . 1 1 77 77 ASN HD22 H 1 6.921 0.050 . 2 . . . . . 57 ASN HD22 . 17315 1 559 . 1 1 77 77 ASN CA C 13 51.806 0.050 . 1 . . . . . 57 ASN CA . 17315 1 560 . 1 1 77 77 ASN CB C 13 41.439 0.017 . 1 . . . . . 57 ASN CB . 17315 1 561 . 1 1 77 77 ASN N N 15 118.406 0.050 . 1 . . . . . 57 ASN N . 17315 1 562 . 1 1 77 77 ASN ND2 N 15 114.049 0.002 . 1 . . . . . 57 ASN ND2 . 17315 1 563 . 1 1 78 78 ILE H H 1 8.812 0.050 . 1 . . . . . 58 ILE H . 17315 1 564 . 1 1 78 78 ILE HA H 1 3.811 0.008 . 1 . . . . . 58 ILE HA . 17315 1 565 . 1 1 78 78 ILE HB H 1 1.701 0.004 . 1 . . . . . 58 ILE HB . 17315 1 566 . 1 1 78 78 ILE HG12 H 1 1.396 0.050 . 2 . . . . . 58 ILE HG12 . 17315 1 567 . 1 1 78 78 ILE HG13 H 1 0.761 0.002 . 2 . . . . . 58 ILE HG13 . 17315 1 568 . 1 1 78 78 ILE HG21 H 1 0.812 0.050 . 1 . . . . . 58 ILE QG2 . 17315 1 569 . 1 1 78 78 ILE HG22 H 1 0.812 0.050 . 1 . . . . . 58 ILE QG2 . 17315 1 570 . 1 1 78 78 ILE HG23 H 1 0.812 0.050 . 1 . . . . . 58 ILE QG2 . 17315 1 571 . 1 1 78 78 ILE HD11 H 1 0.675 0.050 . 1 . . . . . 58 ILE QD1 . 17315 1 572 . 1 1 78 78 ILE HD12 H 1 0.675 0.050 . 1 . . . . . 58 ILE QD1 . 17315 1 573 . 1 1 78 78 ILE HD13 H 1 0.675 0.050 . 1 . . . . . 58 ILE QD1 . 17315 1 574 . 1 1 78 78 ILE CA C 13 62.846 0.020 . 1 . . . . . 58 ILE CA . 17315 1 575 . 1 1 78 78 ILE CB C 13 37.852 0.024 . 1 . . . . . 58 ILE CB . 17315 1 576 . 1 1 78 78 ILE CG1 C 13 28.840 0.004 . 1 . . . . . 58 ILE CG1 . 17315 1 577 . 1 1 78 78 ILE CG2 C 13 17.819 0.050 . 1 . . . . . 58 ILE CG2 . 17315 1 578 . 1 1 78 78 ILE CD1 C 13 13.006 0.050 . 1 . . . . . 58 ILE CD1 . 17315 1 579 . 1 1 78 78 ILE N N 15 124.212 0.050 . 1 . . . . . 58 ILE N . 17315 1 580 . 1 1 79 79 VAL H H 1 9.246 0.001 . 1 . . . . . 59 VAL H . 17315 1 581 . 1 1 79 79 VAL HA H 1 4.130 0.009 . 1 . . . . . 59 VAL HA . 17315 1 582 . 1 1 79 79 VAL HB H 1 2.064 0.001 . 1 . . . . . 59 VAL HB . 17315 1 583 . 1 1 79 79 VAL HG11 H 1 0.927 0.001 . 2 . . . . . 59 VAL QG1 . 17315 1 584 . 1 1 79 79 VAL HG12 H 1 0.927 0.001 . 2 . . . . . 59 VAL QG1 . 17315 1 585 . 1 1 79 79 VAL HG13 H 1 0.927 0.001 . 2 . . . . . 59 VAL QG1 . 17315 1 586 . 1 1 79 79 VAL HG21 H 1 1.110 0.003 . 2 . . . . . 59 VAL QG2 . 17315 1 587 . 1 1 79 79 VAL HG22 H 1 1.110 0.003 . 2 . . . . . 59 VAL QG2 . 17315 1 588 . 1 1 79 79 VAL HG23 H 1 1.110 0.003 . 2 . . . . . 59 VAL QG2 . 17315 1 589 . 1 1 79 79 VAL CA C 13 63.082 0.024 . 1 . . . . . 59 VAL CA . 17315 1 590 . 1 1 79 79 VAL CB C 13 33.883 0.006 . 1 . . . . . 59 VAL CB . 17315 1 591 . 1 1 79 79 VAL CG1 C 13 22.535 0.002 . 1 . . . . . 59 VAL CG1 . 17315 1 592 . 1 1 79 79 VAL CG2 C 13 22.051 0.024 . 1 . . . . . 59 VAL CG2 . 17315 1 593 . 1 1 79 79 VAL N N 15 127.409 0.050 . 1 . . . . . 59 VAL N . 17315 1 594 . 1 1 80 80 ALA H H 1 7.674 0.050 . 1 . . . . . 60 ALA H . 17315 1 595 . 1 1 80 80 ALA HA H 1 4.763 0.006 . 1 . . . . . 60 ALA HA . 17315 1 596 . 1 1 80 80 ALA HB1 H 1 1.310 0.001 . 1 . . . . . 60 ALA QB . 17315 1 597 . 1 1 80 80 ALA HB2 H 1 1.310 0.001 . 1 . . . . . 60 ALA QB . 17315 1 598 . 1 1 80 80 ALA HB3 H 1 1.310 0.001 . 1 . . . . . 60 ALA QB . 17315 1 599 . 1 1 80 80 ALA CA C 13 51.540 0.050 . 1 . . . . . 60 ALA CA . 17315 1 600 . 1 1 80 80 ALA CB C 13 23.538 0.004 . 1 . . . . . 60 ALA CB . 17315 1 601 . 1 1 80 80 ALA N N 15 118.263 0.050 . 1 . . . . . 60 ALA N . 17315 1 602 . 1 1 81 81 TYR H H 1 8.142 0.003 . 1 . . . . . 61 TYR H . 17315 1 603 . 1 1 81 81 TYR HA H 1 5.713 0.003 . 1 . . . . . 61 TYR HA . 17315 1 604 . 1 1 81 81 TYR HB2 H 1 2.668 0.003 . 2 . . . . . 61 TYR HB2 . 17315 1 605 . 1 1 81 81 TYR HB3 H 1 2.941 0.004 . 2 . . . . . 61 TYR HB3 . 17315 1 606 . 1 1 81 81 TYR HD1 H 1 6.947 0.003 . 1 . . . . . 61 TYR HD1 . 17315 1 607 . 1 1 81 81 TYR HD2 H 1 6.947 0.003 . 1 . . . . . 61 TYR HD2 . 17315 1 608 . 1 1 81 81 TYR HE1 H 1 6.614 0.003 . 1 . . . . . 61 TYR HE1 . 17315 1 609 . 1 1 81 81 TYR HE2 H 1 6.614 0.003 . 1 . . . . . 61 TYR HE2 . 17315 1 610 . 1 1 81 81 TYR CA C 13 56.623 0.002 . 1 . . . . . 61 TYR CA . 17315 1 611 . 1 1 81 81 TYR CB C 13 43.062 0.002 . 1 . . . . . 61 TYR CB . 17315 1 612 . 1 1 81 81 TYR CD1 C 13 133.264 0.031 . 1 . . . . . 61 TYR CD1 . 17315 1 613 . 1 1 81 81 TYR CE1 C 13 117.891 0.050 . 1 . . . . . 61 TYR CE1 . 17315 1 614 . 1 1 81 81 TYR N N 15 121.658 0.050 . 1 . . . . . 61 TYR N . 17315 1 615 . 1 1 82 82 GLY H H 1 8.444 0.003 . 1 . . . . . 62 GLY H . 17315 1 616 . 1 1 82 82 GLY HA2 H 1 4.223 0.002 . 2 . . . . . 62 GLY HA2 . 17315 1 617 . 1 1 82 82 GLY HA3 H 1 3.842 0.050 . 2 . . . . . 62 GLY HA3 . 17315 1 618 . 1 1 82 82 GLY CA C 13 45.355 0.050 . 1 . . . . . 62 GLY CA . 17315 1 619 . 1 1 82 82 GLY N N 15 111.644 0.050 . 1 . . . . . 62 GLY N . 17315 1 620 . 1 1 83 83 LYS H H 1 8.187 0.050 . 1 . . . . . 63 LYS H . 17315 1 621 . 1 1 83 83 LYS HA H 1 5.899 0.008 . 1 . . . . . 63 LYS HA . 17315 1 622 . 1 1 83 83 LYS HB2 H 1 1.687 0.050 . 1 . . . . . 63 LYS HB2 . 17315 1 623 . 1 1 83 83 LYS HB3 H 1 1.687 0.050 . 1 . . . . . 63 LYS HB3 . 17315 1 624 . 1 1 83 83 LYS HG2 H 1 1.273 0.050 . 2 . . . . . 63 LYS HG2 . 17315 1 625 . 1 1 83 83 LYS HG3 H 1 1.180 0.002 . 2 . . . . . 63 LYS HG3 . 17315 1 626 . 1 1 83 83 LYS HD2 H 1 1.500 0.004 . 1 . . . . . 63 LYS HD2 . 17315 1 627 . 1 1 83 83 LYS HD3 H 1 1.500 0.004 . 1 . . . . . 63 LYS HD3 . 17315 1 628 . 1 1 83 83 LYS CA C 13 54.687 0.050 . 1 . . . . . 63 LYS CA . 17315 1 629 . 1 1 83 83 LYS CB C 13 36.127 0.015 . 1 . . . . . 63 LYS CB . 17315 1 630 . 1 1 83 83 LYS CG C 13 25.297 0.002 . 1 . . . . . 63 LYS CG . 17315 1 631 . 1 1 83 83 LYS CD C 13 29.646 0.008 . 1 . . . . . 63 LYS CD . 17315 1 632 . 1 1 83 83 LYS N N 15 123.439 0.050 . 1 . . . . . 63 LYS N . 17315 1 633 . 1 1 84 84 SER H H 1 8.707 0.050 . 1 . . . . . 64 SER H . 17315 1 634 . 1 1 84 84 SER HA H 1 4.847 0.050 . 1 . . . . . 64 SER HA . 17315 1 635 . 1 1 84 84 SER HB2 H 1 3.969 0.050 . 1 . . . . . 64 SER HB2 . 17315 1 636 . 1 1 84 84 SER HB3 H 1 3.969 0.050 . 1 . . . . . 64 SER HB3 . 17315 1 637 . 1 1 84 84 SER CA C 13 57.347 0.050 . 1 . . . . . 64 SER CA . 17315 1 638 . 1 1 84 84 SER CB C 13 63.454 0.050 . 1 . . . . . 64 SER CB . 17315 1 639 . 1 1 84 84 SER N N 15 116.544 0.050 . 1 . . . . . 64 SER N . 17315 1 640 . 1 1 86 86 LYS H H 1 8.357 0.050 . 1 . . . . . 66 LYS H . 17315 1 641 . 1 1 86 86 LYS HA H 1 4.737 0.050 . 1 . . . . . 66 LYS HA . 17315 1 642 . 1 1 86 86 LYS HB2 H 1 1.799 0.050 . 2 . . . . . 66 LYS HB2 . 17315 1 643 . 1 1 86 86 LYS HB3 H 1 1.955 0.050 . 2 . . . . . 66 LYS HB3 . 17315 1 644 . 1 1 86 86 LYS CA C 13 54.439 0.050 . 1 . . . . . 66 LYS CA . 17315 1 645 . 1 1 86 86 LYS CB C 13 34.228 0.021 . 1 . . . . . 66 LYS CB . 17315 1 646 . 1 1 86 86 LYS N N 15 117.650 0.050 . 1 . . . . . 66 LYS N . 17315 1 647 . 1 1 87 87 VAL H H 1 8.369 0.050 . 1 . . . . . 67 VAL H . 17315 1 648 . 1 1 87 87 VAL HA H 1 3.195 0.050 . 1 . . . . . 67 VAL HA . 17315 1 649 . 1 1 87 87 VAL HB H 1 0.959 0.050 . 1 . . . . . 67 VAL HB . 17315 1 650 . 1 1 87 87 VAL HG11 H 1 0.738 0.050 . 2 . . . . . 67 VAL QG1 . 17315 1 651 . 1 1 87 87 VAL HG12 H 1 0.738 0.050 . 2 . . . . . 67 VAL QG1 . 17315 1 652 . 1 1 87 87 VAL HG13 H 1 0.738 0.050 . 2 . . . . . 67 VAL QG1 . 17315 1 653 . 1 1 87 87 VAL HG21 H 1 0.490 0.050 . 2 . . . . . 67 VAL QG2 . 17315 1 654 . 1 1 87 87 VAL HG22 H 1 0.490 0.050 . 2 . . . . . 67 VAL QG2 . 17315 1 655 . 1 1 87 87 VAL HG23 H 1 0.490 0.050 . 2 . . . . . 67 VAL QG2 . 17315 1 656 . 1 1 87 87 VAL CA C 13 66.820 0.050 . 1 . . . . . 67 VAL CA . 17315 1 657 . 1 1 87 87 VAL CB C 13 31.133 0.050 . 1 . . . . . 67 VAL CB . 17315 1 658 . 1 1 87 87 VAL CG1 C 13 20.027 0.050 . 1 . . . . . 67 VAL CG1 . 17315 1 659 . 1 1 87 87 VAL CG2 C 13 22.497 0.050 . 1 . . . . . 67 VAL CG2 . 17315 1 660 . 1 1 87 87 VAL N N 15 128.165 0.050 . 1 . . . . . 67 VAL N . 17315 1 661 . 1 1 88 88 ALA H H 1 8.494 0.050 . 1 . . . . . 68 ALA H . 17315 1 662 . 1 1 88 88 ALA HA H 1 3.912 0.050 . 1 . . . . . 68 ALA HA . 17315 1 663 . 1 1 88 88 ALA HB1 H 1 1.277 0.001 . 1 . . . . . 68 ALA QB . 17315 1 664 . 1 1 88 88 ALA HB2 H 1 1.277 0.001 . 1 . . . . . 68 ALA QB . 17315 1 665 . 1 1 88 88 ALA HB3 H 1 1.277 0.001 . 1 . . . . . 68 ALA QB . 17315 1 666 . 1 1 88 88 ALA CA C 13 55.023 0.005 . 1 . . . . . 68 ALA CA . 17315 1 667 . 1 1 88 88 ALA CB C 13 18.432 0.007 . 1 . . . . . 68 ALA CB . 17315 1 668 . 1 1 88 88 ALA N N 15 120.303 0.050 . 1 . . . . . 68 ALA N . 17315 1 669 . 1 1 89 89 ASN H H 1 6.842 0.050 . 1 . . . . . 69 ASN H . 17315 1 670 . 1 1 89 89 ASN HA H 1 4.528 0.002 . 1 . . . . . 69 ASN HA . 17315 1 671 . 1 1 89 89 ASN HB2 H 1 2.899 0.001 . 2 . . . . . 69 ASN HB2 . 17315 1 672 . 1 1 89 89 ASN HB3 H 1 3.088 0.001 . 2 . . . . . 69 ASN HB3 . 17315 1 673 . 1 1 89 89 ASN HD21 H 1 7.518 0.050 . 2 . . . . . 69 ASN HD21 . 17315 1 674 . 1 1 89 89 ASN HD22 H 1 7.072 0.050 . 2 . . . . . 69 ASN HD22 . 17315 1 675 . 1 1 89 89 ASN CA C 13 55.512 0.050 . 1 . . . . . 69 ASN CA . 17315 1 676 . 1 1 89 89 ASN CB C 13 38.298 0.003 . 1 . . . . . 69 ASN CB . 17315 1 677 . 1 1 89 89 ASN N N 15 115.702 0.050 . 1 . . . . . 69 ASN N . 17315 1 678 . 1 1 89 89 ASN ND2 N 15 112.034 0.021 . 1 . . . . . 69 ASN ND2 . 17315 1 679 . 1 1 90 90 ALA H H 1 7.918 0.050 . 1 . . . . . 70 ALA H . 17315 1 680 . 1 1 90 90 ALA HA H 1 3.717 0.001 . 1 . . . . . 70 ALA HA . 17315 1 681 . 1 1 90 90 ALA HB1 H 1 1.683 0.050 . 1 . . . . . 70 ALA QB . 17315 1 682 . 1 1 90 90 ALA HB2 H 1 1.683 0.050 . 1 . . . . . 70 ALA QB . 17315 1 683 . 1 1 90 90 ALA HB3 H 1 1.683 0.050 . 1 . . . . . 70 ALA QB . 17315 1 684 . 1 1 90 90 ALA CA C 13 56.074 0.011 . 1 . . . . . 70 ALA CA . 17315 1 685 . 1 1 90 90 ALA CB C 13 19.107 0.005 . 1 . . . . . 70 ALA CB . 17315 1 686 . 1 1 90 90 ALA N N 15 123.095 0.050 . 1 . . . . . 70 ALA N . 17315 1 687 . 1 1 91 91 LYS H H 1 7.629 0.050 . 1 . . . . . 71 LYS H . 17315 1 688 . 1 1 91 91 LYS HA H 1 3.158 0.005 . 1 . . . . . 71 LYS HA . 17315 1 689 . 1 1 91 91 LYS HB2 H 1 1.360 0.001 . 2 . . . . . 71 LYS HB2 . 17315 1 690 . 1 1 91 91 LYS HB3 H 1 0.954 0.001 . 2 . . . . . 71 LYS HB3 . 17315 1 691 . 1 1 91 91 LYS HG2 H 1 0.618 0.050 . 2 . . . . . 71 LYS HG2 . 17315 1 692 . 1 1 91 91 LYS HG3 H 1 0.434 0.001 . 2 . . . . . 71 LYS HG3 . 17315 1 693 . 1 1 91 91 LYS HD2 H 1 1.183 0.002 . 1 . . . . . 71 LYS HD2 . 17315 1 694 . 1 1 91 91 LYS HD3 H 1 1.183 0.002 . 1 . . . . . 71 LYS HD3 . 17315 1 695 . 1 1 91 91 LYS HE2 H 1 2.463 0.003 . 1 . . . . . 71 LYS HE2 . 17315 1 696 . 1 1 91 91 LYS HE3 H 1 2.463 0.003 . 1 . . . . . 71 LYS HE3 . 17315 1 697 . 1 1 91 91 LYS CA C 13 59.806 0.005 . 1 . . . . . 71 LYS CA . 17315 1 698 . 1 1 91 91 LYS CB C 13 32.198 0.006 . 1 . . . . . 71 LYS CB . 17315 1 699 . 1 1 91 91 LYS CG C 13 25.312 0.004 . 1 . . . . . 71 LYS CG . 17315 1 700 . 1 1 91 91 LYS CD C 13 29.039 0.012 . 1 . . . . . 71 LYS CD . 17315 1 701 . 1 1 91 91 LYS CE C 13 41.859 0.015 . 1 . . . . . 71 LYS CE . 17315 1 702 . 1 1 91 91 LYS N N 15 116.232 0.050 . 1 . . . . . 71 LYS N . 17315 1 703 . 1 1 92 92 TYR H H 1 7.725 0.003 . 1 . . . . . 72 TYR H . 17315 1 704 . 1 1 92 92 TYR HA H 1 3.924 0.007 . 1 . . . . . 72 TYR HA . 17315 1 705 . 1 1 92 92 TYR HB2 H 1 3.162 0.001 . 1 . . . . . 72 TYR HB2 . 17315 1 706 . 1 1 92 92 TYR HB3 H 1 3.162 0.001 . 1 . . . . . 72 TYR HB3 . 17315 1 707 . 1 1 92 92 TYR HD1 H 1 7.008 0.005 . 1 . . . . . 72 TYR HD1 . 17315 1 708 . 1 1 92 92 TYR HD2 H 1 7.008 0.005 . 1 . . . . . 72 TYR HD2 . 17315 1 709 . 1 1 92 92 TYR HE1 H 1 6.691 0.007 . 1 . . . . . 72 TYR HE1 . 17315 1 710 . 1 1 92 92 TYR HE2 H 1 6.691 0.007 . 1 . . . . . 72 TYR HE2 . 17315 1 711 . 1 1 92 92 TYR CA C 13 62.156 0.010 . 1 . . . . . 72 TYR CA . 17315 1 712 . 1 1 92 92 TYR CB C 13 38.600 0.019 . 1 . . . . . 72 TYR CB . 17315 1 713 . 1 1 92 92 TYR CD1 C 13 133.276 0.026 . 1 . . . . . 72 TYR CD1 . 17315 1 714 . 1 1 92 92 TYR CE1 C 13 118.231 0.138 . 1 . . . . . 72 TYR CE1 . 17315 1 715 . 1 1 92 92 TYR N N 15 119.677 0.050 . 1 . . . . . 72 TYR N . 17315 1 716 . 1 1 93 93 ILE H H 1 8.304 0.050 . 1 . . . . . 73 ILE H . 17315 1 717 . 1 1 93 93 ILE HA H 1 3.508 0.001 . 1 . . . . . 73 ILE HA . 17315 1 718 . 1 1 93 93 ILE HB H 1 1.697 0.005 . 1 . . . . . 73 ILE HB . 17315 1 719 . 1 1 93 93 ILE HG12 H 1 1.994 0.001 . 1 . . . . . 73 ILE HG12 . 17315 1 720 . 1 1 93 93 ILE HG13 H 1 1.994 0.001 . 1 . . . . . 73 ILE HG13 . 17315 1 721 . 1 1 93 93 ILE HG21 H 1 1.065 0.002 . 1 . . . . . 73 ILE QG2 . 17315 1 722 . 1 1 93 93 ILE HG22 H 1 1.065 0.002 . 1 . . . . . 73 ILE QG2 . 17315 1 723 . 1 1 93 93 ILE HG23 H 1 1.065 0.002 . 1 . . . . . 73 ILE QG2 . 17315 1 724 . 1 1 93 93 ILE HD11 H 1 0.912 0.001 . 1 . . . . . 73 ILE QD1 . 17315 1 725 . 1 1 93 93 ILE HD12 H 1 0.912 0.001 . 1 . . . . . 73 ILE QD1 . 17315 1 726 . 1 1 93 93 ILE HD13 H 1 0.912 0.001 . 1 . . . . . 73 ILE QD1 . 17315 1 727 . 1 1 93 93 ILE CA C 13 65.464 0.050 . 1 . . . . . 73 ILE CA . 17315 1 728 . 1 1 93 93 ILE CB C 13 39.029 0.041 . 1 . . . . . 73 ILE CB . 17315 1 729 . 1 1 93 93 ILE CG1 C 13 29.544 0.006 . 1 . . . . . 73 ILE CG1 . 17315 1 730 . 1 1 93 93 ILE CG2 C 13 18.049 0.050 . 1 . . . . . 73 ILE CG2 . 17315 1 731 . 1 1 93 93 ILE CD1 C 13 14.337 0.050 . 1 . . . . . 73 ILE CD1 . 17315 1 732 . 1 1 93 93 ILE N N 15 119.856 0.050 . 1 . . . . . 73 ILE N . 17315 1 733 . 1 1 94 94 MET H H 1 7.583 0.002 . 1 . . . . . 74 MET H . 17315 1 734 . 1 1 94 94 MET HA H 1 3.502 0.007 . 1 . . . . . 74 MET HA . 17315 1 735 . 1 1 94 94 MET HB2 H 1 2.393 0.050 . 2 . . . . . 74 MET HB2 . 17315 1 736 . 1 1 94 94 MET HB3 H 1 2.165 0.002 . 2 . . . . . 74 MET HB3 . 17315 1 737 . 1 1 94 94 MET HG2 H 1 1.571 0.003 . 1 . . . . . 74 MET HG2 . 17315 1 738 . 1 1 94 94 MET HG3 H 1 1.571 0.003 . 1 . . . . . 74 MET HG3 . 17315 1 739 . 1 1 94 94 MET HE1 H 1 1.937 0.001 . 1 . . . . . 74 MET QE . 17315 1 740 . 1 1 94 94 MET HE2 H 1 1.937 0.001 . 1 . . . . . 74 MET QE . 17315 1 741 . 1 1 94 94 MET HE3 H 1 1.937 0.001 . 1 . . . . . 74 MET QE . 17315 1 742 . 1 1 94 94 MET CA C 13 60.628 0.050 . 1 . . . . . 74 MET CA . 17315 1 743 . 1 1 94 94 MET CB C 13 32.088 0.047 . 1 . . . . . 74 MET CB . 17315 1 744 . 1 1 94 94 MET CG C 13 30.113 0.001 . 1 . . . . . 74 MET CG . 17315 1 745 . 1 1 94 94 MET CE C 13 17.400 0.050 . 1 . . . . . 74 MET CE . 17315 1 746 . 1 1 94 94 MET N N 15 119.269 0.011 . 1 . . . . . 74 MET N . 17315 1 747 . 1 1 95 95 LYS H H 1 8.351 0.002 . 1 . . . . . 75 LYS H . 17315 1 748 . 1 1 95 95 LYS HA H 1 3.506 0.003 . 1 . . . . . 75 LYS HA . 17315 1 749 . 1 1 95 95 LYS HB2 H 1 1.799 0.050 . 2 . . . . . 75 LYS HB2 . 17315 1 750 . 1 1 95 95 LYS HB3 H 1 1.957 0.050 . 2 . . . . . 75 LYS HB3 . 17315 1 751 . 1 1 95 95 LYS HD2 H 1 1.608 0.050 . 1 . . . . . 75 LYS HD2 . 17315 1 752 . 1 1 95 95 LYS HD3 H 1 1.608 0.050 . 1 . . . . . 75 LYS HD3 . 17315 1 753 . 1 1 95 95 LYS HE2 H 1 2.738 0.050 . 1 . . . . . 75 LYS HE2 . 17315 1 754 . 1 1 95 95 LYS HE3 H 1 2.738 0.050 . 1 . . . . . 75 LYS HE3 . 17315 1 755 . 1 1 95 95 LYS CA C 13 60.864 0.050 . 1 . . . . . 75 LYS CA . 17315 1 756 . 1 1 95 95 LYS CB C 13 34.258 0.018 . 1 . . . . . 75 LYS CB . 17315 1 757 . 1 1 95 95 LYS CE C 13 42.069 0.050 . 1 . . . . . 75 LYS CE . 17315 1 758 . 1 1 95 95 LYS N N 15 118.226 0.002 . 1 . . . . . 75 LYS N . 17315 1 759 . 1 1 96 96 GLN H H 1 8.281 0.002 . 1 . . . . . 76 GLN H . 17315 1 760 . 1 1 96 96 GLN HA H 1 3.754 0.002 . 1 . . . . . 76 GLN HA . 17315 1 761 . 1 1 96 96 GLN HB2 H 1 1.976 0.002 . 2 . . . . . 76 GLN HB2 . 17315 1 762 . 1 1 96 96 GLN HB3 H 1 1.911 0.002 . 2 . . . . . 76 GLN HB3 . 17315 1 763 . 1 1 96 96 GLN HG2 H 1 1.959 0.001 . 2 . . . . . 76 GLN HG2 . 17315 1 764 . 1 1 96 96 GLN HG3 H 1 1.800 0.050 . 2 . . . . . 76 GLN HG3 . 17315 1 765 . 1 1 96 96 GLN HE21 H 1 6.830 0.050 . 2 . . . . . 76 GLN HE21 . 17315 1 766 . 1 1 96 96 GLN HE22 H 1 6.676 0.050 . 2 . . . . . 76 GLN HE22 . 17315 1 767 . 1 1 96 96 GLN CA C 13 58.486 0.050 . 1 . . . . . 76 GLN CA . 17315 1 768 . 1 1 96 96 GLN CB C 13 28.824 0.005 . 1 . . . . . 76 GLN CB . 17315 1 769 . 1 1 96 96 GLN CG C 13 34.280 0.017 . 1 . . . . . 76 GLN CG . 17315 1 770 . 1 1 96 96 GLN N N 15 119.141 0.005 . 1 . . . . . 76 GLN N . 17315 1 771 . 1 1 96 96 GLN NE2 N 15 112.667 0.010 . 1 . . . . . 76 GLN NE2 . 17315 1 772 . 1 1 97 97 ARG H H 1 7.746 0.002 . 1 . . . . . 77 ARG H . 17315 1 773 . 1 1 97 97 ARG HA H 1 4.057 0.002 . 1 . . . . . 77 ARG HA . 17315 1 774 . 1 1 97 97 ARG HB2 H 1 1.985 0.050 . 1 . . . . . 77 ARG HB2 . 17315 1 775 . 1 1 97 97 ARG HB3 H 1 1.985 0.050 . 1 . . . . . 77 ARG HB3 . 17315 1 776 . 1 1 97 97 ARG HG2 H 1 1.869 0.002 . 2 . . . . . 77 ARG HG2 . 17315 1 777 . 1 1 97 97 ARG HG3 H 1 1.827 0.002 . 2 . . . . . 77 ARG HG3 . 17315 1 778 . 1 1 97 97 ARG HD2 H 1 3.288 0.050 . 2 . . . . . 77 ARG HD2 . 17315 1 779 . 1 1 97 97 ARG HD3 H 1 3.245 0.050 . 2 . . . . . 77 ARG HD3 . 17315 1 780 . 1 1 97 97 ARG CA C 13 58.752 0.050 . 1 . . . . . 77 ARG CA . 17315 1 781 . 1 1 97 97 ARG CB C 13 29.459 0.001 . 1 . . . . . 77 ARG CB . 17315 1 782 . 1 1 97 97 ARG CG C 13 27.772 0.043 . 1 . . . . . 77 ARG CG . 17315 1 783 . 1 1 97 97 ARG CD C 13 43.234 0.004 . 1 . . . . . 77 ARG CD . 17315 1 784 . 1 1 97 97 ARG N N 15 120.413 0.005 . 1 . . . . . 77 ARG N . 17315 1 785 . 1 1 98 98 LEU H H 1 8.198 0.001 . 1 . . . . . 78 LEU H . 17315 1 786 . 1 1 98 98 LEU HA H 1 3.737 0.050 . 1 . . . . . 78 LEU HA . 17315 1 787 . 1 1 98 98 LEU HB2 H 1 1.553 0.050 . 2 . . . . . 78 LEU HB2 . 17315 1 788 . 1 1 98 98 LEU HB3 H 1 1.264 0.002 . 2 . . . . . 78 LEU HB3 . 17315 1 789 . 1 1 98 98 LEU HG H 1 1.332 0.003 . 1 . . . . . 78 LEU HG . 17315 1 790 . 1 1 98 98 LEU HD11 H 1 0.353 0.002 . 2 . . . . . 78 LEU QD1 . 17315 1 791 . 1 1 98 98 LEU HD12 H 1 0.353 0.002 . 2 . . . . . 78 LEU QD1 . 17315 1 792 . 1 1 98 98 LEU HD13 H 1 0.353 0.002 . 2 . . . . . 78 LEU QD1 . 17315 1 793 . 1 1 98 98 LEU HD21 H 1 0.247 0.005 . 2 . . . . . 78 LEU QD2 . 17315 1 794 . 1 1 98 98 LEU HD22 H 1 0.247 0.005 . 2 . . . . . 78 LEU QD2 . 17315 1 795 . 1 1 98 98 LEU HD23 H 1 0.247 0.005 . 2 . . . . . 78 LEU QD2 . 17315 1 796 . 1 1 98 98 LEU CA C 13 58.010 0.050 . 1 . . . . . 78 LEU CA . 17315 1 797 . 1 1 98 98 LEU CB C 13 42.677 0.012 . 1 . . . . . 78 LEU CB . 17315 1 798 . 1 1 98 98 LEU CG C 13 26.137 0.022 . 1 . . . . . 78 LEU CG . 17315 1 799 . 1 1 98 98 LEU CD1 C 13 24.566 0.050 . 1 . . . . . 78 LEU CD1 . 17315 1 800 . 1 1 98 98 LEU CD2 C 13 24.018 0.050 . 1 . . . . . 78 LEU CD2 . 17315 1 801 . 1 1 98 98 LEU N N 15 120.900 0.003 . 1 . . . . . 78 LEU N . 17315 1 802 . 1 1 99 99 LEU H H 1 8.216 0.003 . 1 . . . . . 79 LEU H . 17315 1 803 . 1 1 99 99 LEU HA H 1 3.766 0.001 . 1 . . . . . 79 LEU HA . 17315 1 804 . 1 1 99 99 LEU HB2 H 1 1.760 0.002 . 2 . . . . . 79 LEU HB2 . 17315 1 805 . 1 1 99 99 LEU HB3 H 1 1.440 0.001 . 2 . . . . . 79 LEU HB3 . 17315 1 806 . 1 1 99 99 LEU HG H 1 1.449 0.007 . 1 . . . . . 79 LEU HG . 17315 1 807 . 1 1 99 99 LEU HD11 H 1 0.797 0.050 . 2 . . . . . 79 LEU QD1 . 17315 1 808 . 1 1 99 99 LEU HD12 H 1 0.797 0.050 . 2 . . . . . 79 LEU QD1 . 17315 1 809 . 1 1 99 99 LEU HD13 H 1 0.797 0.050 . 2 . . . . . 79 LEU QD1 . 17315 1 810 . 1 1 99 99 LEU HD21 H 1 0.817 0.050 . 2 . . . . . 79 LEU QD2 . 17315 1 811 . 1 1 99 99 LEU HD22 H 1 0.817 0.050 . 2 . . . . . 79 LEU QD2 . 17315 1 812 . 1 1 99 99 LEU HD23 H 1 0.817 0.050 . 2 . . . . . 79 LEU QD2 . 17315 1 813 . 1 1 99 99 LEU CA C 13 58.220 0.050 . 1 . . . . . 79 LEU CA . 17315 1 814 . 1 1 99 99 LEU CB C 13 41.972 0.008 . 1 . . . . . 79 LEU CB . 17315 1 815 . 1 1 99 99 LEU CG C 13 27.044 0.008 . 1 . . . . . 79 LEU CG . 17315 1 816 . 1 1 99 99 LEU CD1 C 13 25.604 0.050 . 1 . . . . . 79 LEU CD1 . 17315 1 817 . 1 1 99 99 LEU CD2 C 13 24.249 0.050 . 1 . . . . . 79 LEU CD2 . 17315 1 818 . 1 1 99 99 LEU N N 15 118.729 0.017 . 1 . . . . . 79 LEU N . 17315 1 819 . 1 1 100 100 LYS H H 1 7.286 0.001 . 1 . . . . . 80 LYS H . 17315 1 820 . 1 1 100 100 LYS HA H 1 4.003 0.001 . 1 . . . . . 80 LYS HA . 17315 1 821 . 1 1 100 100 LYS HB2 H 1 1.892 0.005 . 2 . . . . . 80 LYS HB2 . 17315 1 822 . 1 1 100 100 LYS HB3 H 1 1.810 0.001 . 2 . . . . . 80 LYS HB3 . 17315 1 823 . 1 1 100 100 LYS HG2 H 1 1.413 0.050 . 1 . . . . . 80 LYS HG2 . 17315 1 824 . 1 1 100 100 LYS HG3 H 1 1.413 0.050 . 1 . . . . . 80 LYS HG3 . 17315 1 825 . 1 1 100 100 LYS HD2 H 1 1.696 0.050 . 2 . . . . . 80 LYS HD2 . 17315 1 826 . 1 1 100 100 LYS HD3 H 1 1.586 0.050 . 2 . . . . . 80 LYS HD3 . 17315 1 827 . 1 1 100 100 LYS HE2 H 1 2.936 0.001 . 1 . . . . . 80 LYS HE2 . 17315 1 828 . 1 1 100 100 LYS HE3 H 1 2.936 0.001 . 1 . . . . . 80 LYS HE3 . 17315 1 829 . 1 1 100 100 LYS CA C 13 58.752 0.007 . 1 . . . . . 80 LYS CA . 17315 1 830 . 1 1 100 100 LYS CB C 13 32.147 0.051 . 1 . . . . . 80 LYS CB . 17315 1 831 . 1 1 100 100 LYS CG C 13 24.698 0.001 . 1 . . . . . 80 LYS CG . 17315 1 832 . 1 1 100 100 LYS CD C 13 28.613 0.001 . 1 . . . . . 80 LYS CD . 17315 1 833 . 1 1 100 100 LYS CE C 13 42.406 0.050 . 1 . . . . . 80 LYS CE . 17315 1 834 . 1 1 100 100 LYS N N 15 118.843 0.011 . 1 . . . . . 80 LYS N . 17315 1 835 . 1 1 101 101 LEU H H 1 7.577 0.050 . 1 . . . . . 81 LEU H . 17315 1 836 . 1 1 101 101 LEU HA H 1 4.037 0.004 . 1 . . . . . 81 LEU HA . 17315 1 837 . 1 1 101 101 LEU HB2 H 1 1.994 0.050 . 2 . . . . . 81 LEU HB2 . 17315 1 838 . 1 1 101 101 LEU HB3 H 1 1.155 0.001 . 2 . . . . . 81 LEU HB3 . 17315 1 839 . 1 1 101 101 LEU HG H 1 1.866 0.001 . 1 . . . . . 81 LEU HG . 17315 1 840 . 1 1 101 101 LEU HD11 H 1 0.922 0.002 . 2 . . . . . 81 LEU QD1 . 17315 1 841 . 1 1 101 101 LEU HD12 H 1 0.922 0.002 . 2 . . . . . 81 LEU QD1 . 17315 1 842 . 1 1 101 101 LEU HD13 H 1 0.922 0.002 . 2 . . . . . 81 LEU QD1 . 17315 1 843 . 1 1 101 101 LEU HD21 H 1 0.827 0.001 . 2 . . . . . 81 LEU QD2 . 17315 1 844 . 1 1 101 101 LEU HD22 H 1 0.827 0.001 . 2 . . . . . 81 LEU QD2 . 17315 1 845 . 1 1 101 101 LEU HD23 H 1 0.827 0.001 . 2 . . . . . 81 LEU QD2 . 17315 1 846 . 1 1 101 101 LEU CA C 13 58.056 0.018 . 1 . . . . . 81 LEU CA . 17315 1 847 . 1 1 101 101 LEU CB C 13 43.150 0.003 . 1 . . . . . 81 LEU CB . 17315 1 848 . 1 1 101 101 LEU CG C 13 27.014 0.011 . 1 . . . . . 81 LEU CG . 17315 1 849 . 1 1 101 101 LEU CD1 C 13 23.330 0.050 . 1 . . . . . 81 LEU CD1 . 17315 1 850 . 1 1 101 101 LEU CD2 C 13 27.698 0.050 . 1 . . . . . 81 LEU CD2 . 17315 1 851 . 1 1 101 101 LEU N N 15 117.159 0.050 . 1 . . . . . 81 LEU N . 17315 1 852 . 1 1 102 102 LEU H H 1 8.002 0.004 . 1 . . . . . 82 LEU H . 17315 1 853 . 1 1 102 102 LEU HA H 1 3.857 0.003 . 1 . . . . . 82 LEU HA . 17315 1 854 . 1 1 102 102 LEU HB2 H 1 1.747 0.050 . 2 . . . . . 82 LEU HB2 . 17315 1 855 . 1 1 102 102 LEU HB3 H 1 1.276 0.050 . 2 . . . . . 82 LEU HB3 . 17315 1 856 . 1 1 102 102 LEU HG H 1 1.438 0.001 . 1 . . . . . 82 LEU HG . 17315 1 857 . 1 1 102 102 LEU HD11 H 1 0.666 0.011 . 2 . . . . . 82 LEU QD1 . 17315 1 858 . 1 1 102 102 LEU HD12 H 1 0.666 0.011 . 2 . . . . . 82 LEU QD1 . 17315 1 859 . 1 1 102 102 LEU HD13 H 1 0.666 0.011 . 2 . . . . . 82 LEU QD1 . 17315 1 860 . 1 1 102 102 LEU HD21 H 1 0.700 0.008 . 2 . . . . . 82 LEU QD2 . 17315 1 861 . 1 1 102 102 LEU HD22 H 1 0.700 0.008 . 2 . . . . . 82 LEU QD2 . 17315 1 862 . 1 1 102 102 LEU HD23 H 1 0.700 0.008 . 2 . . . . . 82 LEU QD2 . 17315 1 863 . 1 1 102 102 LEU CA C 13 58.241 0.003 . 1 . . . . . 82 LEU CA . 17315 1 864 . 1 1 102 102 LEU CB C 13 41.953 0.008 . 1 . . . . . 82 LEU CB . 17315 1 865 . 1 1 102 102 LEU CG C 13 26.955 0.008 . 1 . . . . . 82 LEU CG . 17315 1 866 . 1 1 102 102 LEU CD1 C 13 25.673 0.050 . 1 . . . . . 82 LEU CD1 . 17315 1 867 . 1 1 102 102 LEU CD2 C 13 24.745 0.050 . 1 . . . . . 82 LEU CD2 . 17315 1 868 . 1 1 102 102 LEU N N 15 118.880 0.027 . 1 . . . . . 82 LEU N . 17315 1 869 . 1 1 103 103 GLU H H 1 8.708 0.002 . 1 . . . . . 83 GLU H . 17315 1 870 . 1 1 103 103 GLU HA H 1 3.845 0.002 . 1 . . . . . 83 GLU HA . 17315 1 871 . 1 1 103 103 GLU HB2 H 1 2.082 0.003 . 1 . . . . . 83 GLU HB2 . 17315 1 872 . 1 1 103 103 GLU HB3 H 1 2.082 0.003 . 1 . . . . . 83 GLU HB3 . 17315 1 873 . 1 1 103 103 GLU HG2 H 1 2.368 0.002 . 2 . . . . . 83 GLU HG2 . 17315 1 874 . 1 1 103 103 GLU HG3 H 1 2.119 0.050 . 2 . . . . . 83 GLU HG3 . 17315 1 875 . 1 1 103 103 GLU CA C 13 59.738 0.035 . 1 . . . . . 83 GLU CA . 17315 1 876 . 1 1 103 103 GLU CB C 13 29.684 0.001 . 1 . . . . . 83 GLU CB . 17315 1 877 . 1 1 103 103 GLU CG C 13 36.973 0.002 . 1 . . . . . 83 GLU CG . 17315 1 878 . 1 1 103 103 GLU N N 15 122.154 0.004 . 1 . . . . . 83 GLU N . 17315 1 879 . 1 1 104 104 ASP H H 1 8.014 0.003 . 1 . . . . . 84 ASP H . 17315 1 880 . 1 1 104 104 ASP HA H 1 4.498 0.002 . 1 . . . . . 84 ASP HA . 17315 1 881 . 1 1 104 104 ASP HB2 H 1 2.671 0.001 . 2 . . . . . 84 ASP HB2 . 17315 1 882 . 1 1 104 104 ASP HB3 H 1 2.640 0.009 . 2 . . . . . 84 ASP HB3 . 17315 1 883 . 1 1 104 104 ASP CA C 13 54.689 0.050 . 1 . . . . . 84 ASP CA . 17315 1 884 . 1 1 104 104 ASP CB C 13 40.579 0.013 . 1 . . . . . 84 ASP CB . 17315 1 885 . 1 1 104 104 ASP N N 15 117.157 0.011 . 1 . . . . . 84 ASP N . 17315 1 886 . 1 1 105 105 LYS H H 1 8.027 0.004 . 1 . . . . . 85 LYS H . 17315 1 887 . 1 1 105 105 LYS HA H 1 3.583 0.002 . 1 . . . . . 85 LYS HA . 17315 1 888 . 1 1 105 105 LYS HG2 H 1 1.235 0.002 . 2 . . . . . 85 LYS HG2 . 17315 1 889 . 1 1 105 105 LYS HG3 H 1 1.325 0.050 . 2 . . . . . 85 LYS HG3 . 17315 1 890 . 1 1 105 105 LYS HD2 H 1 1.892 0.004 . 2 . . . . . 85 LYS HD2 . 17315 1 891 . 1 1 105 105 LYS HD3 H 1 1.719 0.002 . 2 . . . . . 85 LYS HD3 . 17315 1 892 . 1 1 105 105 LYS HE2 H 1 2.920 0.002 . 1 . . . . . 85 LYS HE2 . 17315 1 893 . 1 1 105 105 LYS HE3 H 1 2.920 0.002 . 1 . . . . . 85 LYS HE3 . 17315 1 894 . 1 1 105 105 LYS CA C 13 56.856 0.016 . 1 . . . . . 85 LYS CA . 17315 1 895 . 1 1 105 105 LYS CG C 13 25.454 0.004 . 1 . . . . . 85 LYS CG . 17315 1 896 . 1 1 105 105 LYS CD C 13 29.685 0.027 . 1 . . . . . 85 LYS CD . 17315 1 897 . 1 1 105 105 LYS N N 15 120.117 0.013 . 1 . . . . . 85 LYS N . 17315 1 898 . 1 1 106 106 SER H H 1 8.238 0.003 . 1 . . . . . 86 SER H . 17315 1 899 . 1 1 106 106 SER HA H 1 4.118 0.005 . 1 . . . . . 86 SER HA . 17315 1 900 . 1 1 106 106 SER HB2 H 1 4.032 0.006 . 2 . . . . . 86 SER HB2 . 17315 1 901 . 1 1 106 106 SER HB3 H 1 3.591 0.002 . 2 . . . . . 86 SER HB3 . 17315 1 902 . 1 1 106 106 SER CA C 13 59.593 0.041 . 1 . . . . . 86 SER CA . 17315 1 903 . 1 1 106 106 SER CB C 13 64.361 0.050 . 1 . . . . . 86 SER CB . 17315 1 904 . 1 1 106 106 SER N N 15 110.691 0.012 . 1 . . . . . 86 SER N . 17315 1 905 . 1 1 107 107 ASN HA H 1 4.453 0.002 . 1 . . . . . 87 ASN HA . 17315 1 906 . 1 1 107 107 ASN HB2 H 1 2.861 0.006 . 2 . . . . . 87 ASN HB2 . 17315 1 907 . 1 1 107 107 ASN HB3 H 1 2.772 0.002 . 2 . . . . . 87 ASN HB3 . 17315 1 908 . 1 1 107 107 ASN HD21 H 1 7.583 0.001 . 2 . . . . . 87 ASN HD21 . 17315 1 909 . 1 1 107 107 ASN HD22 H 1 6.916 0.001 . 2 . . . . . 87 ASN HD22 . 17315 1 910 . 1 1 107 107 ASN CA C 13 55.641 0.020 . 1 . . . . . 87 ASN CA . 17315 1 911 . 1 1 107 107 ASN CB C 13 38.522 0.021 . 1 . . . . . 87 ASN CB . 17315 1 912 . 1 1 107 107 ASN ND2 N 15 112.705 0.022 . 1 . . . . . 87 ASN ND2 . 17315 1 913 . 1 1 108 108 LEU H H 1 8.315 0.004 . 1 . . . . . 88 LEU H . 17315 1 914 . 1 1 108 108 LEU HA H 1 4.181 0.004 . 1 . . . . . 88 LEU HA . 17315 1 915 . 1 1 108 108 LEU HB2 H 1 1.724 0.003 . 2 . . . . . 88 LEU HB2 . 17315 1 916 . 1 1 108 108 LEU HB3 H 1 1.493 0.050 . 2 . . . . . 88 LEU HB3 . 17315 1 917 . 1 1 108 108 LEU HG H 1 1.631 0.001 . 1 . . . . . 88 LEU HG . 17315 1 918 . 1 1 108 108 LEU HD11 H 1 0.840 0.004 . 2 . . . . . 88 LEU QD1 . 17315 1 919 . 1 1 108 108 LEU HD12 H 1 0.840 0.004 . 2 . . . . . 88 LEU QD1 . 17315 1 920 . 1 1 108 108 LEU HD13 H 1 0.840 0.004 . 2 . . . . . 88 LEU QD1 . 17315 1 921 . 1 1 108 108 LEU HD21 H 1 0.910 0.007 . 2 . . . . . 88 LEU QD2 . 17315 1 922 . 1 1 108 108 LEU HD22 H 1 0.910 0.007 . 2 . . . . . 88 LEU QD2 . 17315 1 923 . 1 1 108 108 LEU HD23 H 1 0.910 0.007 . 2 . . . . . 88 LEU QD2 . 17315 1 924 . 1 1 108 108 LEU CA C 13 57.150 0.050 . 1 . . . . . 88 LEU CA . 17315 1 925 . 1 1 108 108 LEU CB C 13 42.098 0.008 . 1 . . . . . 88 LEU CB . 17315 1 926 . 1 1 108 108 LEU CG C 13 27.343 0.007 . 1 . . . . . 88 LEU CG . 17315 1 927 . 1 1 108 108 LEU CD1 C 13 23.080 0.050 . 1 . . . . . 88 LEU CD1 . 17315 1 928 . 1 1 108 108 LEU CD2 C 13 25.279 0.050 . 1 . . . . . 88 LEU CD2 . 17315 1 929 . 1 1 108 108 LEU N N 15 118.582 0.016 . 1 . . . . . 88 LEU N . 17315 1 930 . 1 1 109 109 LEU H H 1 7.038 0.004 . 1 . . . . . 89 LEU H . 17315 1 931 . 1 1 109 109 LEU HA H 1 4.601 0.006 . 1 . . . . . 89 LEU HA . 17315 1 932 . 1 1 109 109 LEU HB2 H 1 1.201 0.050 . 2 . . . . . 89 LEU HB2 . 17315 1 933 . 1 1 109 109 LEU HB3 H 1 1.635 0.003 . 2 . . . . . 89 LEU HB3 . 17315 1 934 . 1 1 109 109 LEU HG H 1 1.290 0.050 . 1 . . . . . 89 LEU HG . 17315 1 935 . 1 1 109 109 LEU HD11 H 1 0.719 0.005 . 2 . . . . . 89 LEU QD1 . 17315 1 936 . 1 1 109 109 LEU HD12 H 1 0.719 0.005 . 2 . . . . . 89 LEU QD1 . 17315 1 937 . 1 1 109 109 LEU HD13 H 1 0.719 0.005 . 2 . . . . . 89 LEU QD1 . 17315 1 938 . 1 1 109 109 LEU HD21 H 1 0.575 0.004 . 2 . . . . . 89 LEU QD2 . 17315 1 939 . 1 1 109 109 LEU HD22 H 1 0.575 0.004 . 2 . . . . . 89 LEU QD2 . 17315 1 940 . 1 1 109 109 LEU HD23 H 1 0.575 0.004 . 2 . . . . . 89 LEU QD2 . 17315 1 941 . 1 1 109 109 LEU CA C 13 55.089 0.050 . 1 . . . . . 89 LEU CA . 17315 1 942 . 1 1 109 109 LEU CB C 13 45.489 0.038 . 1 . . . . . 89 LEU CB . 17315 1 943 . 1 1 109 109 LEU CG C 13 26.985 0.050 . 1 . . . . . 89 LEU CG . 17315 1 944 . 1 1 109 109 LEU CD1 C 13 23.485 0.005 . 1 . . . . . 89 LEU CD1 . 17315 1 945 . 1 1 109 109 LEU CD2 C 13 25.495 0.050 . 1 . . . . . 89 LEU CD2 . 17315 1 946 . 1 1 109 109 LEU N N 15 113.431 0.010 . 1 . . . . . 89 LEU N . 17315 1 947 . 1 1 110 110 LEU H H 1 7.676 0.002 . 1 . . . . . 90 LEU H . 17315 1 948 . 1 1 110 110 LEU HA H 1 4.007 0.006 . 1 . . . . . 90 LEU HA . 17315 1 949 . 1 1 110 110 LEU HB2 H 1 1.700 0.003 . 2 . . . . . 90 LEU HB2 . 17315 1 950 . 1 1 110 110 LEU HB3 H 1 1.414 0.002 . 2 . . . . . 90 LEU HB3 . 17315 1 951 . 1 1 110 110 LEU HG H 1 1.274 0.006 . 1 . . . . . 90 LEU HG . 17315 1 952 . 1 1 110 110 LEU HD11 H 1 0.714 0.050 . 2 . . . . . 90 LEU QD1 . 17315 1 953 . 1 1 110 110 LEU HD12 H 1 0.714 0.050 . 2 . . . . . 90 LEU QD1 . 17315 1 954 . 1 1 110 110 LEU HD13 H 1 0.714 0.050 . 2 . . . . . 90 LEU QD1 . 17315 1 955 . 1 1 110 110 LEU HD21 H 1 0.565 0.050 . 2 . . . . . 90 LEU QD2 . 17315 1 956 . 1 1 110 110 LEU HD22 H 1 0.565 0.050 . 2 . . . . . 90 LEU QD2 . 17315 1 957 . 1 1 110 110 LEU HD23 H 1 0.565 0.050 . 2 . . . . . 90 LEU QD2 . 17315 1 958 . 1 1 110 110 LEU CA C 13 55.140 0.016 . 1 . . . . . 90 LEU CA . 17315 1 959 . 1 1 110 110 LEU CB C 13 41.899 0.030 . 1 . . . . . 90 LEU CB . 17315 1 960 . 1 1 110 110 LEU CG C 13 27.652 0.050 . 1 . . . . . 90 LEU CG . 17315 1 961 . 1 1 110 110 LEU CD1 C 13 25.481 0.050 . 1 . . . . . 90 LEU CD1 . 17315 1 962 . 1 1 110 110 LEU CD2 C 13 22.153 0.050 . 1 . . . . . 90 LEU CD2 . 17315 1 963 . 1 1 110 110 LEU N N 15 114.731 0.014 . 1 . . . . . 90 LEU N . 17315 1 964 . 1 1 111 111 TYR H H 1 6.962 0.002 . 1 . . . . . 91 TYR H . 17315 1 965 . 1 1 111 111 TYR HA H 1 4.372 0.003 . 1 . . . . . 91 TYR HA . 17315 1 966 . 1 1 111 111 TYR HB2 H 1 3.400 0.003 . 2 . . . . . 91 TYR HB2 . 17315 1 967 . 1 1 111 111 TYR HB3 H 1 2.954 0.007 . 2 . . . . . 91 TYR HB3 . 17315 1 968 . 1 1 111 111 TYR HD1 H 1 6.990 0.004 . 1 . . . . . 91 TYR HD1 . 17315 1 969 . 1 1 111 111 TYR HD2 H 1 6.990 0.004 . 1 . . . . . 91 TYR HD2 . 17315 1 970 . 1 1 111 111 TYR HE1 H 1 6.518 0.007 . 1 . . . . . 91 TYR HE1 . 17315 1 971 . 1 1 111 111 TYR HE2 H 1 6.518 0.007 . 1 . . . . . 91 TYR HE2 . 17315 1 972 . 1 1 111 111 TYR CA C 13 57.500 0.010 . 1 . . . . . 91 TYR CA . 17315 1 973 . 1 1 111 111 TYR CB C 13 37.125 0.008 . 1 . . . . . 91 TYR CB . 17315 1 974 . 1 1 111 111 TYR CD1 C 13 134.391 0.052 . 1 . . . . . 91 TYR CD1 . 17315 1 975 . 1 1 111 111 TYR CE1 C 13 117.562 0.028 . 1 . . . . . 91 TYR CE1 . 17315 1 976 . 1 1 111 111 TYR N N 15 116.444 0.019 . 1 . . . . . 91 TYR N . 17315 1 977 . 1 1 112 112 SER H H 1 8.813 0.003 . 1 . . . . . 92 SER H . 17315 1 978 . 1 1 112 112 SER HA H 1 4.557 0.009 . 1 . . . . . 92 SER HA . 17315 1 979 . 1 1 112 112 SER HB2 H 1 3.931 0.008 . 2 . . . . . 92 SER HB2 . 17315 1 980 . 1 1 112 112 SER HB3 H 1 3.866 0.002 . 2 . . . . . 92 SER HB3 . 17315 1 981 . 1 1 112 112 SER CA C 13 58.324 0.050 . 1 . . . . . 92 SER CA . 17315 1 982 . 1 1 112 112 SER CB C 13 63.463 0.006 . 1 . . . . . 92 SER CB . 17315 1 983 . 1 1 112 112 SER N N 15 117.257 0.012 . 1 . . . . . 92 SER N . 17315 1 984 . 1 1 113 113 CYS H H 1 8.327 0.005 . 1 . . . . . 93 CYS H . 17315 1 985 . 1 1 113 113 CYS HA H 1 5.128 0.008 . 1 . . . . . 93 CYS HA . 17315 1 986 . 1 1 113 113 CYS HB2 H 1 3.077 0.010 . 2 . . . . . 93 CYS HB2 . 17315 1 987 . 1 1 113 113 CYS HB3 H 1 2.511 0.005 . 2 . . . . . 93 CYS HB3 . 17315 1 988 . 1 1 113 113 CYS CA C 13 56.880 0.012 . 1 . . . . . 93 CYS CA . 17315 1 989 . 1 1 113 113 CYS CB C 13 33.145 0.030 . 1 . . . . . 93 CYS CB . 17315 1 990 . 1 1 113 113 CYS N N 15 123.978 0.012 . 1 . . . . . 93 CYS N . 17315 1 991 . 1 1 114 114 ASN H H 1 8.412 0.050 . 1 . . . . . 94 ASN H . 17315 1 992 . 1 1 114 114 ASN HA H 1 4.950 0.007 . 1 . . . . . 94 ASN HA . 17315 1 993 . 1 1 114 114 ASN HB2 H 1 2.908 0.001 . 1 . . . . . 94 ASN HB2 . 17315 1 994 . 1 1 114 114 ASN HB3 H 1 2.908 0.001 . 1 . . . . . 94 ASN HB3 . 17315 1 995 . 1 1 114 114 ASN HD21 H 1 7.487 0.001 . 2 . . . . . 94 ASN HD21 . 17315 1 996 . 1 1 114 114 ASN HD22 H 1 6.837 0.050 . 2 . . . . . 94 ASN HD22 . 17315 1 997 . 1 1 114 114 ASN CA C 13 52.598 0.031 . 1 . . . . . 94 ASN CA . 17315 1 998 . 1 1 114 114 ASN CB C 13 38.904 0.005 . 1 . . . . . 94 ASN CB . 17315 1 999 . 1 1 114 114 ASN N N 15 115.016 0.050 . 1 . . . . . 94 ASN N . 17315 1 1000 . 1 1 114 114 ASN ND2 N 15 111.537 0.003 . 1 . . . . . 94 ASN ND2 . 17315 1 1001 . 1 1 115 115 CYS H H 1 9.001 0.002 . 1 . . . . . 95 CYS H . 17315 1 1002 . 1 1 115 115 CYS HA H 1 4.031 0.003 . 1 . . . . . 95 CYS HA . 17315 1 1003 . 1 1 115 115 CYS HB2 H 1 3.036 0.008 . 1 . . . . . 95 CYS HB2 . 17315 1 1004 . 1 1 115 115 CYS HB3 H 1 3.036 0.008 . 1 . . . . . 95 CYS HB3 . 17315 1 1005 . 1 1 115 115 CYS CA C 13 66.193 0.023 . 1 . . . . . 95 CYS CA . 17315 1 1006 . 1 1 115 115 CYS CB C 13 29.563 0.011 . 1 . . . . . 95 CYS CB . 17315 1 1007 . 1 1 115 115 CYS N N 15 123.381 0.019 . 1 . . . . . 95 CYS N . 17315 1 1008 . 1 1 116 116 LYS H H 1 8.427 0.002 . 1 . . . . . 96 LYS H . 17315 1 1009 . 1 1 116 116 LYS HA H 1 4.045 0.001 . 1 . . . . . 96 LYS HA . 17315 1 1010 . 1 1 116 116 LYS HB2 H 1 1.511 0.003 . 2 . . . . . 96 LYS HB2 . 17315 1 1011 . 1 1 116 116 LYS HB3 H 1 1.603 0.005 . 2 . . . . . 96 LYS HB3 . 17315 1 1012 . 1 1 116 116 LYS HG2 H 1 1.014 0.002 . 2 . . . . . 96 LYS HG2 . 17315 1 1013 . 1 1 116 116 LYS HG3 H 1 0.862 0.006 . 2 . . . . . 96 LYS HG3 . 17315 1 1014 . 1 1 116 116 LYS HD2 H 1 1.481 0.002 . 1 . . . . . 96 LYS HD2 . 17315 1 1015 . 1 1 116 116 LYS HD3 H 1 1.481 0.002 . 1 . . . . . 96 LYS HD3 . 17315 1 1016 . 1 1 116 116 LYS HE2 H 1 2.815 0.001 . 1 . . . . . 96 LYS HE2 . 17315 1 1017 . 1 1 116 116 LYS HE3 H 1 2.815 0.001 . 1 . . . . . 96 LYS HE3 . 17315 1 1018 . 1 1 116 116 LYS CA C 13 58.108 0.004 . 1 . . . . . 96 LYS CA . 17315 1 1019 . 1 1 116 116 LYS CB C 13 32.249 0.014 . 1 . . . . . 96 LYS CB . 17315 1 1020 . 1 1 116 116 LYS CG C 13 24.058 0.011 . 1 . . . . . 96 LYS CG . 17315 1 1021 . 1 1 116 116 LYS CD C 13 29.356 0.050 . 1 . . . . . 96 LYS CD . 17315 1 1022 . 1 1 116 116 LYS CE C 13 42.098 0.050 . 1 . . . . . 96 LYS CE . 17315 1 1023 . 1 1 116 116 LYS N N 15 117.428 0.050 . 1 . . . . . 96 LYS N . 17315 1 1024 . 1 1 117 117 PHE H H 1 7.848 0.050 . 1 . . . . . 97 PHE H . 17315 1 1025 . 1 1 117 117 PHE HA H 1 4.678 0.008 . 1 . . . . . 97 PHE HA . 17315 1 1026 . 1 1 117 117 PHE HB2 H 1 3.296 0.050 . 2 . . . . . 97 PHE HB2 . 17315 1 1027 . 1 1 117 117 PHE HB3 H 1 2.957 0.050 . 2 . . . . . 97 PHE HB3 . 17315 1 1028 . 1 1 117 117 PHE HD1 H 1 7.222 0.005 . 1 . . . . . 97 PHE HD1 . 17315 1 1029 . 1 1 117 117 PHE HD2 H 1 7.222 0.005 . 1 . . . . . 97 PHE HD2 . 17315 1 1030 . 1 1 117 117 PHE HE1 H 1 7.329 0.011 . 1 . . . . . 97 PHE HE1 . 17315 1 1031 . 1 1 117 117 PHE HE2 H 1 7.329 0.011 . 1 . . . . . 97 PHE HE2 . 17315 1 1032 . 1 1 117 117 PHE HZ H 1 7.244 0.007 . 1 . . . . . 97 PHE HZ . 17315 1 1033 . 1 1 117 117 PHE CA C 13 57.550 0.050 . 1 . . . . . 97 PHE CA . 17315 1 1034 . 1 1 117 117 PHE CB C 13 39.066 0.004 . 1 . . . . . 97 PHE CB . 17315 1 1035 . 1 1 117 117 PHE CD1 C 13 131.614 0.050 . 1 . . . . . 97 PHE CD1 . 17315 1 1036 . 1 1 117 117 PHE CE1 C 13 131.605 0.050 . 1 . . . . . 97 PHE CE1 . 17315 1 1037 . 1 1 117 117 PHE CZ C 13 129.814 0.050 . 1 . . . . . 97 PHE CZ . 17315 1 1038 . 1 1 117 117 PHE N N 15 118.169 0.050 . 1 . . . . . 97 PHE N . 17315 1 1039 . 1 1 118 118 SER H H 1 7.843 0.002 . 1 . . . . . 98 SER H . 17315 1 1040 . 1 1 118 118 SER HA H 1 4.396 0.002 . 1 . . . . . 98 SER HA . 17315 1 1041 . 1 1 118 118 SER HB2 H 1 3.833 0.014 . 1 . . . . . 98 SER HB2 . 17315 1 1042 . 1 1 118 118 SER HB3 H 1 3.833 0.014 . 1 . . . . . 98 SER HB3 . 17315 1 1043 . 1 1 118 118 SER CA C 13 58.645 0.050 . 1 . . . . . 98 SER CA . 17315 1 1044 . 1 1 118 118 SER CB C 13 64.007 0.050 . 1 . . . . . 98 SER CB . 17315 1 1045 . 1 1 118 118 SER N N 15 115.878 0.006 . 1 . . . . . 98 SER N . 17315 1 1046 . 1 1 119 119 LYS H H 1 8.071 0.050 . 1 . . . . . 99 LYS H . 17315 1 1047 . 1 1 119 119 LYS HA H 1 4.279 0.004 . 1 . . . . . 99 LYS HA . 17315 1 1048 . 1 1 119 119 LYS HB2 H 1 1.702 0.050 . 2 . . . . . 99 LYS HB2 . 17315 1 1049 . 1 1 119 119 LYS HB3 H 1 1.804 0.002 . 2 . . . . . 99 LYS HB3 . 17315 1 1050 . 1 1 119 119 LYS HG2 H 1 1.414 0.003 . 1 . . . . . 99 LYS HG2 . 17315 1 1051 . 1 1 119 119 LYS HG3 H 1 1.414 0.003 . 1 . . . . . 99 LYS HG3 . 17315 1 1052 . 1 1 119 119 LYS HD2 H 1 1.600 0.001 . 1 . . . . . 99 LYS HD2 . 17315 1 1053 . 1 1 119 119 LYS HD3 H 1 1.600 0.001 . 1 . . . . . 99 LYS HD3 . 17315 1 1054 . 1 1 119 119 LYS HE2 H 1 2.909 0.026 . 1 . . . . . 99 LYS HE2 . 17315 1 1055 . 1 1 119 119 LYS HE3 H 1 2.909 0.026 . 1 . . . . . 99 LYS HE3 . 17315 1 1056 . 1 1 119 119 LYS CA C 13 56.539 0.200 . 1 . . . . . 99 LYS CA . 17315 1 1057 . 1 1 119 119 LYS CB C 13 33.103 0.005 . 1 . . . . . 99 LYS CB . 17315 1 1058 . 1 1 119 119 LYS CG C 13 24.833 0.021 . 1 . . . . . 99 LYS CG . 17315 1 1059 . 1 1 119 119 LYS CD C 13 29.091 0.200 . 1 . . . . . 99 LYS CD . 17315 1 1060 . 1 1 119 119 LYS CE C 13 42.217 0.200 . 1 . . . . . 99 LYS CE . 17315 1 1061 . 1 1 119 119 LYS N N 15 123.221 0.050 . 1 . . . . . 99 LYS N . 17315 1 1062 . 1 1 120 120 LYS H H 1 8.096 0.050 . 1 . . . . . 100 LYS H . 17315 1 1063 . 1 1 120 120 LYS HA H 1 4.210 0.050 . 1 . . . . . 100 LYS HA . 17315 1 1064 . 1 1 120 120 LYS HB2 H 1 1.701 0.050 . 1 . . . . . 100 LYS HB2 . 17315 1 1065 . 1 1 120 120 LYS HB3 H 1 1.701 0.050 . 1 . . . . . 100 LYS HB3 . 17315 1 1066 . 1 1 120 120 LYS HG2 H 1 1.328 0.050 . 1 . . . . . 100 LYS HG2 . 17315 1 1067 . 1 1 120 120 LYS HG3 H 1 1.328 0.050 . 1 . . . . . 100 LYS HG3 . 17315 1 1068 . 1 1 120 120 LYS HD2 H 1 1.674 0.050 . 1 . . . . . 100 LYS HD2 . 17315 1 1069 . 1 1 120 120 LYS HD3 H 1 1.674 0.050 . 1 . . . . . 100 LYS HD3 . 17315 1 1070 . 1 1 120 120 LYS HE2 H 1 3.090 0.050 . 1 . . . . . 100 LYS HE2 . 17315 1 1071 . 1 1 120 120 LYS HE3 H 1 3.090 0.050 . 1 . . . . . 100 LYS HE3 . 17315 1 1072 . 1 1 120 120 LYS CA C 13 56.522 0.200 . 1 . . . . . 100 LYS CA . 17315 1 1073 . 1 1 120 120 LYS CB C 13 33.110 0.200 . 1 . . . . . 100 LYS CB . 17315 1 1074 . 1 1 120 120 LYS CG C 13 24.924 0.200 . 1 . . . . . 100 LYS CG . 17315 1 1075 . 1 1 120 120 LYS CD C 13 29.342 0.200 . 1 . . . . . 100 LYS CD . 17315 1 1076 . 1 1 120 120 LYS CE C 13 43.465 0.200 . 1 . . . . . 100 LYS CE . 17315 1 1077 . 1 1 120 120 LYS N N 15 123.448 0.050 . 1 . . . . . 100 LYS N . 17315 1 1078 . 1 1 121 121 LYS H H 1 7.918 0.050 . 1 . . . . . 101 LYS H . 17315 1 1079 . 1 1 121 121 LYS HA H 1 4.248 0.050 . 1 . . . . . 101 LYS HA . 17315 1 1080 . 1 1 121 121 LYS HB2 H 1 1.743 0.050 . 1 . . . . . 101 LYS HB2 . 17315 1 1081 . 1 1 121 121 LYS HB3 H 1 1.743 0.050 . 1 . . . . . 101 LYS HB3 . 17315 1 1082 . 1 1 121 121 LYS HG2 H 1 1.380 0.050 . 1 . . . . . 101 LYS HG2 . 17315 1 1083 . 1 1 121 121 LYS HG3 H 1 1.380 0.050 . 1 . . . . . 101 LYS HG3 . 17315 1 1084 . 1 1 121 121 LYS HD2 H 1 1.606 0.050 . 1 . . . . . 101 LYS HD2 . 17315 1 1085 . 1 1 121 121 LYS HD3 H 1 1.606 0.050 . 1 . . . . . 101 LYS HD3 . 17315 1 1086 . 1 1 121 121 LYS HE2 H 1 2.912 0.050 . 1 . . . . . 101 LYS HE2 . 17315 1 1087 . 1 1 121 121 LYS HE3 H 1 2.912 0.050 . 1 . . . . . 101 LYS HE3 . 17315 1 1088 . 1 1 121 121 LYS CA C 13 56.484 0.200 . 1 . . . . . 101 LYS CA . 17315 1 1089 . 1 1 121 121 LYS CB C 13 33.214 0.200 . 1 . . . . . 101 LYS CB . 17315 1 1090 . 1 1 121 121 LYS CG C 13 24.874 0.200 . 1 . . . . . 101 LYS CG . 17315 1 1091 . 1 1 121 121 LYS CD C 13 29.327 0.200 . 1 . . . . . 101 LYS CD . 17315 1 1092 . 1 1 121 121 LYS CE C 13 42.230 0.200 . 1 . . . . . 101 LYS CE . 17315 1 1093 . 1 1 121 121 LYS N N 15 128.126 0.200 . 1 . . . . . 101 LYS N . 17315 1 stop_ save_