data_18546 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18546 _Entry.Title ; Solution structure of the tandem zinc finger domain of fission yeast Stc1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-22 _Entry.Accession_date 2012-06-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Solution structure of the tandem zinc finger domain of fission yeast Stc1' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Chao He . . . 18546 2 Yun Shi . Yu . 18546 3 Elizabeth Bayne . . . 18546 4 Hui Wu . Ji . 18546 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' . 18546 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'tandem zinc fingers' . 18546 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18546 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 385 18546 '15N chemical shifts' 105 18546 '1H chemical shifts' 649 18546 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-05-23 2012-06-22 update BMRB 'update entry citation' 18546 1 . . 2013-05-06 2012-06-22 original author 'original release' 18546 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LUY 'BMRB Entry Tracking System' 18546 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18546 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23613586 _Citation.Full_citation . _Citation.Title 'Structural analysis of Stc1 provides insights into the coupling of RNAi and chromatin modification.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 110 _Citation.Journal_issue 21 _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 E1879 _Citation.Page_last E1888 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Chao He . . . 18546 1 2 Sreerekha Pillai . S. . 18546 1 3 Francesca Taglini . . . 18546 1 4 Fudong Li . . . 18546 1 5 Ke Ruan . . . 18546 1 6 Jiahai Zhang . . . 18546 1 7 Jihui Wu . . . 18546 1 8 Yunyu Shi . . . 18546 1 9 Elizabeth Bayne . H. . 18546 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18546 _Assembly.ID 1 _Assembly.Name 'tandem zinc finger domain of Stc1' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'tandem zinc finger domain of Stc1' 1 $entity_1 A . yes native no no . . . 18546 1 2 'ZINC ION_1' 2 $entity_ZN B . no native no no . . . 18546 1 3 'ZINC ION_2' 2 $entity_ZN C . no native no no . . . 18546 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinate single . 1 . 1 CYS 51 51 SG . 2 . 2 ZN 1 1 ZN . . 80 CYS SG . . . ZN . 18546 1 2 coordinate single . 1 . 1 CYS 88 88 SG . 3 . 2 ZN 1 1 ZN . . 117 CYS SG . . . ZN . 18546 1 3 coordinate single . 1 . 1 CYS 64 64 SG . 3 . 2 ZN 1 1 ZN . . 93 CYS SG . . . ZN . 18546 1 4 coordinate single . 1 . 1 CYS 13 13 SG . 2 . 2 ZN 1 1 ZN . . 42 CYS SG . . . ZN . 18546 1 5 coordinate single . 1 . 1 CYS 16 16 SG . 2 . 2 ZN 1 1 ZN . . 45 CYS SG . . . ZN . 18546 1 6 coordinate single . 1 . 1 CYS 67 67 SG . 3 . 2 ZN 1 1 ZN . . 96 CYS SG . . . ZN . 18546 1 7 coordinate single . 1 . 1 CYS 91 91 SG . 3 . 2 ZN 1 1 ZN . . 120 CYS SG . . . ZN . 18546 1 8 coordinate single . 1 . 1 CYS 54 54 SG . 2 . 2 ZN 1 1 ZN . . 83 CYS SG . . . ZN . 18546 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 18546 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HMGKNDNDALIMCMRCRKVK GIDSYSKTQWSKTFTFVRGR TVSVSDPKVICRTCQPKQHD SIWCTACQQTKGINEFSKAQ RHVLDPRCQICVHSQRN ; _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 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'tandem zinc finger domain, UNP residues 32-126' _Entity.Mutation C38A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11085.919 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP O94276 . Stc1 . . . . . . . . . . . . . . 18546 1 2 no PDB 2LUY . "Solution Structure Of The Tandem Zinc Finger Domain Of Fission Yeast Stc1" . . . . . 100.00 97 100.00 100.00 1.46e-64 . . . . 18546 1 3 no EMBL CAA21813 . "LIM-like protein linking chromatin modification to RNAi, Stc1 [Schizosaccharomyces pombe]" . . . . . 97.94 215 98.95 98.95 2.65e-62 . . . . 18546 1 4 no REF NP_596535 . "LIM-like protein linking chromatin modification to RNAi, Stc1 [Schizosaccharomyces pombe 972h-]" . . . . . 97.94 215 98.95 98.95 2.65e-62 . . . . 18546 1 5 no SP O94276 . "RecName: Full=Meiotic chromosome segregation protein P8B7.28c" . . . . . 97.94 215 98.95 98.95 2.65e-62 . . . . 18546 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 30 HIS . 18546 1 2 31 MET . 18546 1 3 32 GLY . 18546 1 4 33 LYS . 18546 1 5 34 ASN . 18546 1 6 35 ASP . 18546 1 7 36 ASN . 18546 1 8 37 ASP . 18546 1 9 38 ALA . 18546 1 10 39 LEU . 18546 1 11 40 ILE . 18546 1 12 41 MET . 18546 1 13 42 CYS . 18546 1 14 43 MET . 18546 1 15 44 ARG . 18546 1 16 45 CYS . 18546 1 17 46 ARG . 18546 1 18 47 LYS . 18546 1 19 48 VAL . 18546 1 20 49 LYS . 18546 1 21 50 GLY . 18546 1 22 51 ILE . 18546 1 23 52 ASP . 18546 1 24 53 SER . 18546 1 25 54 TYR . 18546 1 26 55 SER . 18546 1 27 56 LYS . 18546 1 28 57 THR . 18546 1 29 58 GLN . 18546 1 30 59 TRP . 18546 1 31 60 SER . 18546 1 32 61 LYS . 18546 1 33 62 THR . 18546 1 34 63 PHE . 18546 1 35 64 THR . 18546 1 36 65 PHE . 18546 1 37 66 VAL . 18546 1 38 67 ARG . 18546 1 39 68 GLY . 18546 1 40 69 ARG . 18546 1 41 70 THR . 18546 1 42 71 VAL . 18546 1 43 72 SER . 18546 1 44 73 VAL . 18546 1 45 74 SER . 18546 1 46 75 ASP . 18546 1 47 76 PRO . 18546 1 48 77 LYS . 18546 1 49 78 VAL . 18546 1 50 79 ILE . 18546 1 51 80 CYS . 18546 1 52 81 ARG . 18546 1 53 82 THR . 18546 1 54 83 CYS . 18546 1 55 84 GLN . 18546 1 56 85 PRO . 18546 1 57 86 LYS . 18546 1 58 87 GLN . 18546 1 59 88 HIS . 18546 1 60 89 ASP . 18546 1 61 90 SER . 18546 1 62 91 ILE . 18546 1 63 92 TRP . 18546 1 64 93 CYS . 18546 1 65 94 THR . 18546 1 66 95 ALA . 18546 1 67 96 CYS . 18546 1 68 97 GLN . 18546 1 69 98 GLN . 18546 1 70 99 THR . 18546 1 71 100 LYS . 18546 1 72 101 GLY . 18546 1 73 102 ILE . 18546 1 74 103 ASN . 18546 1 75 104 GLU . 18546 1 76 105 PHE . 18546 1 77 106 SER . 18546 1 78 107 LYS . 18546 1 79 108 ALA . 18546 1 80 109 GLN . 18546 1 81 110 ARG . 18546 1 82 111 HIS . 18546 1 83 112 VAL . 18546 1 84 113 LEU . 18546 1 85 114 ASP . 18546 1 86 115 PRO . 18546 1 87 116 ARG . 18546 1 88 117 CYS . 18546 1 89 118 GLN . 18546 1 90 119 ILE . 18546 1 91 120 CYS . 18546 1 92 121 VAL . 18546 1 93 122 HIS . 18546 1 94 123 SER . 18546 1 95 124 GLN . 18546 1 96 125 ARG . 18546 1 97 126 ASN . 18546 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 . HIS 1 1 18546 1 . MET 2 2 18546 1 . GLY 3 3 18546 1 . LYS 4 4 18546 1 . ASN 5 5 18546 1 . ASP 6 6 18546 1 . ASN 7 7 18546 1 . ASP 8 8 18546 1 . ALA 9 9 18546 1 . LEU 10 10 18546 1 . ILE 11 11 18546 1 . MET 12 12 18546 1 . CYS 13 13 18546 1 . MET 14 14 18546 1 . ARG 15 15 18546 1 . CYS 16 16 18546 1 . ARG 17 17 18546 1 . LYS 18 18 18546 1 . VAL 19 19 18546 1 . LYS 20 20 18546 1 . GLY 21 21 18546 1 . ILE 22 22 18546 1 . ASP 23 23 18546 1 . SER 24 24 18546 1 . TYR 25 25 18546 1 . SER 26 26 18546 1 . LYS 27 27 18546 1 . THR 28 28 18546 1 . GLN 29 29 18546 1 . TRP 30 30 18546 1 . SER 31 31 18546 1 . LYS 32 32 18546 1 . THR 33 33 18546 1 . PHE 34 34 18546 1 . THR 35 35 18546 1 . PHE 36 36 18546 1 . VAL 37 37 18546 1 . ARG 38 38 18546 1 . GLY 39 39 18546 1 . ARG 40 40 18546 1 . THR 41 41 18546 1 . VAL 42 42 18546 1 . SER 43 43 18546 1 . VAL 44 44 18546 1 . SER 45 45 18546 1 . ASP 46 46 18546 1 . PRO 47 47 18546 1 . LYS 48 48 18546 1 . VAL 49 49 18546 1 . ILE 50 50 18546 1 . CYS 51 51 18546 1 . ARG 52 52 18546 1 . THR 53 53 18546 1 . CYS 54 54 18546 1 . GLN 55 55 18546 1 . PRO 56 56 18546 1 . LYS 57 57 18546 1 . GLN 58 58 18546 1 . HIS 59 59 18546 1 . ASP 60 60 18546 1 . SER 61 61 18546 1 . ILE 62 62 18546 1 . TRP 63 63 18546 1 . CYS 64 64 18546 1 . THR 65 65 18546 1 . ALA 66 66 18546 1 . CYS 67 67 18546 1 . GLN 68 68 18546 1 . GLN 69 69 18546 1 . THR 70 70 18546 1 . LYS 71 71 18546 1 . GLY 72 72 18546 1 . ILE 73 73 18546 1 . ASN 74 74 18546 1 . GLU 75 75 18546 1 . PHE 76 76 18546 1 . SER 77 77 18546 1 . LYS 78 78 18546 1 . ALA 79 79 18546 1 . GLN 80 80 18546 1 . ARG 81 81 18546 1 . HIS 82 82 18546 1 . VAL 83 83 18546 1 . LEU 84 84 18546 1 . ASP 85 85 18546 1 . PRO 86 86 18546 1 . ARG 87 87 18546 1 . CYS 88 88 18546 1 . GLN 89 89 18546 1 . ILE 90 90 18546 1 . CYS 91 91 18546 1 . VAL 92 92 18546 1 . HIS 93 93 18546 1 . SER 94 94 18546 1 . GLN 95 95 18546 1 . ARG 96 96 18546 1 . ASN 97 97 18546 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 18546 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 18546 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 18546 2 ZN 'Three letter code' 18546 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 18546 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 18546 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 18546 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 4896 organism . 'Schizosaccharomyces pombe' 'fission yeast' . . Eukaryota Fungi Schizosaccharomyces pombe . . . . . . . . . . . . . . . . . . . . . 18546 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 18546 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28a . . . . . . 18546 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 18546 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _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 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 18546 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18546 ZN [Zn++] SMILES CACTVS 3.341 18546 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 18546 ZN [Zn+2] SMILES ACDLabs 10.04 18546 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18546 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18546 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 18546 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18546 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18546 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18546 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 18546 1 2 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 18546 1 3 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 18546 1 4 'ZINC ION' 'natural abundance' . . 2 $entity_ZN . . 1.6 . . mM . . . . 18546 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18546 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 18546 1 pH 7.0 . pH 18546 1 pressure 1 . atm 18546 1 temperature 298 . K 18546 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18546 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18546 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18546 1 'structure solution' 18546 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18546 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18546 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18546 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18546 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18546 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18546 3 'peak picking' 18546 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18546 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18546 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 18546 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 18546 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 18546 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18546 5 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 18546 _Software.ID 6 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 18546 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18546 6 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 18546 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18546 _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 DMX . 600 . . . 18546 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 18546 _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 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 2 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 3 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 4 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 5 '3D HBHA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 6 '3D H(CCO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 7 '3D C(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 8 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 9 '3D 1H-13C NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 10 '3D HCCH-TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 11 '3D HCCH-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 12 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 13 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18546 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18546 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18546 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . . . . . 18546 1 H 1 water protons . . . . ppm 4.773 internal direct 1.0 . . . . . . . . . 18546 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 18546 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 18546 _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 1 '2D 1H-15N HSQC' . . . 18546 1 2 '3D CBCA(CO)NH' . . . 18546 1 3 '3D HNCACB' . . . 18546 1 4 '3D HNCO' . . . 18546 1 6 '3D H(CCO)NH' . . . 18546 1 7 '3D C(CO)NH' . . . 18546 1 8 '3D 1H-15N NOESY' . . . 18546 1 9 '3D 1H-13C NOESY' . . . 18546 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 MET HA H 1 4.494 0.005 9 1 . . . A 31 MET HA . 18546 1 2 . 1 1 2 2 MET HB2 H 1 1.954 0.008 9 2 . . . A 31 MET HB2 . 18546 1 3 . 1 1 2 2 MET HB3 H 1 2.113 0.006 6 2 . . . A 31 MET HB3 . 18546 1 4 . 1 1 2 2 MET HG2 H 1 2.536 0.003 2 2 . . . A 31 MET HG2 . 18546 1 5 . 1 1 2 2 MET HG3 H 1 2.536 0.003 2 2 . . . A 31 MET HG3 . 18546 1 6 . 1 1 2 2 MET C C 13 176.368 0.000 1 1 . . . A 31 MET C . 18546 1 7 . 1 1 2 2 MET CA C 13 55.522 0.113 6 1 . . . A 31 MET CA . 18546 1 8 . 1 1 2 2 MET CB C 13 32.356 0.286 8 1 . . . A 31 MET CB . 18546 1 9 . 1 1 2 2 MET CG C 13 32.199 0.016 4 1 . . . A 31 MET CG . 18546 1 10 . 1 1 3 3 GLY H H 1 8.973 0.005 23 1 . . . A 32 GLY H . 18546 1 11 . 1 1 3 3 GLY HA2 H 1 3.833 0.009 3 2 . . . A 32 GLY HA2 . 18546 1 12 . 1 1 3 3 GLY HA3 H 1 3.947 0.005 4 2 . . . A 32 GLY HA3 . 18546 1 13 . 1 1 3 3 GLY C C 13 173.977 0.001 2 1 . . . A 32 GLY C . 18546 1 14 . 1 1 3 3 GLY CA C 13 45.060 0.027 4 1 . . . A 32 GLY CA . 18546 1 15 . 1 1 3 3 GLY N N 15 111.788 0.025 21 1 . . . A 32 GLY N . 18546 1 16 . 1 1 4 4 LYS H H 1 8.319 0.002 13 1 . . . A 33 LYS H . 18546 1 17 . 1 1 4 4 LYS HA H 1 4.305 0.003 3 1 . . . A 33 LYS HA . 18546 1 18 . 1 1 4 4 LYS HB2 H 1 1.780 0.013 2 2 . . . A 33 LYS HB2 . 18546 1 19 . 1 1 4 4 LYS HB3 H 1 1.780 0.013 2 2 . . . A 33 LYS HB3 . 18546 1 20 . 1 1 4 4 LYS HG2 H 1 1.397 0.000 1 2 . . . A 33 LYS HG2 . 18546 1 21 . 1 1 4 4 LYS HG3 H 1 1.397 0.000 1 2 . . . A 33 LYS HG3 . 18546 1 22 . 1 1 4 4 LYS HE2 H 1 2.979 0.000 1 2 . . . A 33 LYS HE2 . 18546 1 23 . 1 1 4 4 LYS HE3 H 1 2.979 0.000 1 2 . . . A 33 LYS HE3 . 18546 1 24 . 1 1 4 4 LYS C C 13 176.217 0.000 1 1 . . . A 33 LYS C . 18546 1 25 . 1 1 4 4 LYS CA C 13 56.477 0.093 4 1 . . . A 33 LYS CA . 18546 1 26 . 1 1 4 4 LYS CB C 13 33.060 0.064 4 1 . . . A 33 LYS CB . 18546 1 27 . 1 1 4 4 LYS CG C 13 24.461 0.000 1 1 . . . A 33 LYS CG . 18546 1 28 . 1 1 4 4 LYS CD C 13 28.758 0.000 1 1 . . . A 33 LYS CD . 18546 1 29 . 1 1 4 4 LYS CE C 13 42.174 0.000 1 1 . . . A 33 LYS CE . 18546 1 30 . 1 1 4 4 LYS N N 15 121.256 0.043 13 1 . . . A 33 LYS N . 18546 1 31 . 1 1 5 5 ASN H H 1 8.625 0.004 25 1 . . . A 34 ASN H . 18546 1 32 . 1 1 5 5 ASN HA H 1 4.726 0.008 12 1 . . . A 34 ASN HA . 18546 1 33 . 1 1 5 5 ASN HB2 H 1 2.664 0.007 9 2 . . . A 34 ASN HB2 . 18546 1 34 . 1 1 5 5 ASN HB3 H 1 2.830 0.007 7 2 . . . A 34 ASN HB3 . 18546 1 35 . 1 1 5 5 ASN HD21 H 1 7.630 0.000 3 2 . . . A 34 ASN HD21 . 18546 1 36 . 1 1 5 5 ASN HD22 H 1 6.906 0.000 1 2 . . . A 34 ASN HD22 . 18546 1 37 . 1 1 5 5 ASN C C 13 175.083 0.009 2 1 . . . A 34 ASN C . 18546 1 38 . 1 1 5 5 ASN CA C 13 52.861 0.097 9 1 . . . A 34 ASN CA . 18546 1 39 . 1 1 5 5 ASN CB C 13 38.945 0.059 8 1 . . . A 34 ASN CB . 18546 1 40 . 1 1 5 5 ASN N N 15 119.835 0.023 25 1 . . . A 34 ASN N . 18546 1 41 . 1 1 5 5 ASN ND2 N 15 112.839 0.146 4 1 . . . A 34 ASN ND2 . 18546 1 42 . 1 1 6 6 ASP H H 1 8.304 0.004 16 1 . . . A 35 ASP H . 18546 1 43 . 1 1 6 6 ASP HA H 1 4.509 0.014 5 1 . . . A 35 ASP HA . 18546 1 44 . 1 1 6 6 ASP HB2 H 1 2.522 0.009 7 2 . . . A 35 ASP HB2 . 18546 1 45 . 1 1 6 6 ASP HB3 H 1 2.675 0.005 5 2 . . . A 35 ASP HB3 . 18546 1 46 . 1 1 6 6 ASP C C 13 176.297 0.000 1 1 . . . A 35 ASP C . 18546 1 47 . 1 1 6 6 ASP CA C 13 55.096 0.003 2 1 . . . A 35 ASP CA . 18546 1 48 . 1 1 6 6 ASP CB C 13 40.843 0.122 8 1 . . . A 35 ASP CB . 18546 1 49 . 1 1 6 6 ASP N N 15 121.107 0.066 16 1 . . . A 35 ASP N . 18546 1 50 . 1 1 7 7 ASN H H 1 8.433 0.004 22 1 . . . A 36 ASN H . 18546 1 51 . 1 1 7 7 ASN HA H 1 4.697 0.006 10 1 . . . A 36 ASN HA . 18546 1 52 . 1 1 7 7 ASN HB2 H 1 2.735 0.019 6 2 . . . A 36 ASN HB2 . 18546 1 53 . 1 1 7 7 ASN HB3 H 1 2.838 0.006 4 2 . . . A 36 ASN HB3 . 18546 1 54 . 1 1 7 7 ASN HD21 H 1 7.629 0.000 1 2 . . . A 36 ASN HD21 . 18546 1 55 . 1 1 7 7 ASN HD22 H 1 6.905 0.000 1 2 . . . A 36 ASN HD22 . 18546 1 56 . 1 1 7 7 ASN C C 13 175.281 0.007 2 1 . . . A 36 ASN C . 18546 1 57 . 1 1 7 7 ASN CA C 13 53.878 0.074 7 1 . . . A 36 ASN CA . 18546 1 58 . 1 1 7 7 ASN CB C 13 38.715 0.041 5 1 . . . A 36 ASN CB . 18546 1 59 . 1 1 7 7 ASN N N 15 118.390 0.022 21 1 . . . A 36 ASN N . 18546 1 60 . 1 1 7 7 ASN ND2 N 15 113.338 0.000 2 1 . . . A 36 ASN ND2 . 18546 1 61 . 1 1 8 8 ASP H H 1 8.282 0.007 20 1 . . . A 37 ASP H . 18546 1 62 . 1 1 8 8 ASP HA H 1 4.667 0.002 3 1 . . . A 37 ASP HA . 18546 1 63 . 1 1 8 8 ASP HB2 H 1 2.713 0.002 2 2 . . . A 37 ASP HB2 . 18546 1 64 . 1 1 8 8 ASP HB3 H 1 2.713 0.002 2 2 . . . A 37 ASP HB3 . 18546 1 65 . 1 1 8 8 ASP C C 13 175.720 0.000 1 1 . . . A 37 ASP C . 18546 1 66 . 1 1 8 8 ASP CA C 13 54.447 0.123 4 1 . . . A 37 ASP CA . 18546 1 67 . 1 1 8 8 ASP CB C 13 41.163 0.053 4 1 . . . A 37 ASP CB . 18546 1 68 . 1 1 8 8 ASP N N 15 120.502 0.068 18 1 . . . A 37 ASP N . 18546 1 69 . 1 1 9 9 ALA H H 1 7.945 0.004 22 1 . . . A 38 ALA H . 18546 1 70 . 1 1 9 9 ALA HA H 1 4.264 0.014 16 1 . . . A 38 ALA HA . 18546 1 71 . 1 1 9 9 ALA HB1 H 1 1.452 0.011 17 1 . . . A 38 ALA HB1 . 18546 1 72 . 1 1 9 9 ALA HB2 H 1 1.452 0.011 17 1 . . . A 38 ALA HB2 . 18546 1 73 . 1 1 9 9 ALA HB3 H 1 1.452 0.011 17 1 . . . A 38 ALA HB3 . 18546 1 74 . 1 1 9 9 ALA C C 13 176.147 0.000 1 1 . . . A 38 ALA C . 18546 1 75 . 1 1 9 9 ALA CA C 13 52.865 0.100 9 1 . . . A 38 ALA CA . 18546 1 76 . 1 1 9 9 ALA CB C 13 19.466 0.047 12 1 . . . A 38 ALA CB . 18546 1 77 . 1 1 9 9 ALA N N 15 123.568 0.026 20 1 . . . A 38 ALA N . 18546 1 78 . 1 1 10 10 LEU H H 1 8.042 0.003 22 1 . . . A 39 LEU H . 18546 1 79 . 1 1 10 10 LEU HA H 1 4.831 0.007 26 1 . . . A 39 LEU HA . 18546 1 80 . 1 1 10 10 LEU HB2 H 1 1.077 0.013 19 2 . . . A 39 LEU HB2 . 18546 1 81 . 1 1 10 10 LEU HB3 H 1 1.641 0.010 16 2 . . . A 39 LEU HB3 . 18546 1 82 . 1 1 10 10 LEU HG H 1 1.628 0.010 5 1 . . . A 39 LEU HG . 18546 1 83 . 1 1 10 10 LEU HD11 H 1 0.857 0.007 15 2 . . . A 39 LEU HD11 . 18546 1 84 . 1 1 10 10 LEU HD12 H 1 0.857 0.007 15 2 . . . A 39 LEU HD12 . 18546 1 85 . 1 1 10 10 LEU HD13 H 1 0.857 0.007 15 2 . . . A 39 LEU HD13 . 18546 1 86 . 1 1 10 10 LEU HD21 H 1 0.753 0.016 26 2 . . . A 39 LEU HD21 . 18546 1 87 . 1 1 10 10 LEU HD22 H 1 0.753 0.016 26 2 . . . A 39 LEU HD22 . 18546 1 88 . 1 1 10 10 LEU HD23 H 1 0.753 0.016 26 2 . . . A 39 LEU HD23 . 18546 1 89 . 1 1 10 10 LEU C C 13 176.234 0.000 1 1 . . . A 39 LEU C . 18546 1 90 . 1 1 10 10 LEU CA C 13 53.601 0.089 16 1 . . . A 39 LEU CA . 18546 1 91 . 1 1 10 10 LEU CB C 13 43.909 0.074 15 1 . . . A 39 LEU CB . 18546 1 92 . 1 1 10 10 LEU CG C 13 26.222 0.098 3 1 . . . A 39 LEU CG . 18546 1 93 . 1 1 10 10 LEU CD1 C 13 25.717 0.033 6 2 . . . A 39 LEU CD1 . 18546 1 94 . 1 1 10 10 LEU CD2 C 13 22.871 0.080 14 2 . . . A 39 LEU CD2 . 18546 1 95 . 1 1 10 10 LEU N N 15 120.771 0.026 21 1 . . . A 39 LEU N . 18546 1 96 . 1 1 11 11 ILE H H 1 9.380 0.005 31 1 . . . A 40 ILE H . 18546 1 97 . 1 1 11 11 ILE HA H 1 4.415 0.004 20 1 . . . A 40 ILE HA . 18546 1 98 . 1 1 11 11 ILE HB H 1 1.780 0.007 23 1 . . . A 40 ILE HB . 18546 1 99 . 1 1 11 11 ILE HG12 H 1 1.234 0.008 12 2 . . . A 40 ILE HG12 . 18546 1 100 . 1 1 11 11 ILE HG13 H 1 0.909 0.010 11 2 . . . A 40 ILE HG13 . 18546 1 101 . 1 1 11 11 ILE HG21 H 1 0.527 0.010 22 1 . . . A 40 ILE HG21 . 18546 1 102 . 1 1 11 11 ILE HG22 H 1 0.527 0.010 22 1 . . . A 40 ILE HG22 . 18546 1 103 . 1 1 11 11 ILE HG23 H 1 0.527 0.010 22 1 . . . A 40 ILE HG23 . 18546 1 104 . 1 1 11 11 ILE HD11 H 1 0.486 0.005 21 1 . . . A 40 ILE HD11 . 18546 1 105 . 1 1 11 11 ILE HD12 H 1 0.486 0.005 21 1 . . . A 40 ILE HD12 . 18546 1 106 . 1 1 11 11 ILE HD13 H 1 0.486 0.005 21 1 . . . A 40 ILE HD13 . 18546 1 107 . 1 1 11 11 ILE C C 13 177.132 0.000 1 1 . . . A 40 ILE C . 18546 1 108 . 1 1 11 11 ILE CA C 13 58.157 0.099 12 1 . . . A 40 ILE CA . 18546 1 109 . 1 1 11 11 ILE CB C 13 40.049 0.085 12 1 . . . A 40 ILE CB . 18546 1 110 . 1 1 11 11 ILE CG1 C 13 27.268 0.064 10 1 . . . A 40 ILE CG1 . 18546 1 111 . 1 1 11 11 ILE CG2 C 13 17.833 0.042 16 1 . . . A 40 ILE CG2 . 18546 1 112 . 1 1 11 11 ILE CD1 C 13 10.630 0.021 11 1 . . . A 40 ILE CD1 . 18546 1 113 . 1 1 11 11 ILE N N 15 123.891 0.027 28 1 . . . A 40 ILE N . 18546 1 114 . 1 1 12 12 MET H H 1 9.210 0.011 29 1 . . . A 41 MET H . 18546 1 115 . 1 1 12 12 MET HA H 1 4.416 0.008 16 1 . . . A 41 MET HA . 18546 1 116 . 1 1 12 12 MET HB2 H 1 1.883 0.013 3 2 . . . A 41 MET HB2 . 18546 1 117 . 1 1 12 12 MET HB3 H 1 1.990 0.015 3 2 . . . A 41 MET HB3 . 18546 1 118 . 1 1 12 12 MET HG2 H 1 2.262 0.011 9 2 . . . A 41 MET HG2 . 18546 1 119 . 1 1 12 12 MET HG3 H 1 2.262 0.011 9 2 . . . A 41 MET HG3 . 18546 1 120 . 1 1 12 12 MET HE1 H 1 1.969 0.006 3 1 . . . A 41 MET HE1 . 18546 1 121 . 1 1 12 12 MET HE2 H 1 1.969 0.006 3 1 . . . A 41 MET HE2 . 18546 1 122 . 1 1 12 12 MET HE3 H 1 1.969 0.006 3 1 . . . A 41 MET HE3 . 18546 1 123 . 1 1 12 12 MET C C 13 173.261 0.004 2 1 . . . A 41 MET C . 18546 1 124 . 1 1 12 12 MET CA C 13 55.678 0.060 10 1 . . . A 41 MET CA . 18546 1 125 . 1 1 12 12 MET CB C 13 32.726 1.236 3 1 . . . A 41 MET CB . 18546 1 126 . 1 1 12 12 MET CG C 13 30.827 0.153 8 1 . . . A 41 MET CG . 18546 1 127 . 1 1 12 12 MET CE C 13 16.634 0.012 7 1 . . . A 41 MET CE . 18546 1 128 . 1 1 12 12 MET N N 15 133.029 0.040 27 1 . . . A 41 MET N . 18546 1 129 . 1 1 13 13 CYS H H 1 8.360 0.004 31 1 . . . A 42 CYS H . 18546 1 130 . 1 1 13 13 CYS HA H 1 4.632 0.007 19 1 . . . A 42 CYS HA . 18546 1 131 . 1 1 13 13 CYS HB2 H 1 3.018 0.008 8 2 . . . A 42 CYS HB2 . 18546 1 132 . 1 1 13 13 CYS HB3 H 1 3.579 0.005 15 2 . . . A 42 CYS HB3 . 18546 1 133 . 1 1 13 13 CYS C C 13 177.865 0.003 2 1 . . . A 42 CYS C . 18546 1 134 . 1 1 13 13 CYS CA C 13 59.159 0.100 11 1 . . . A 42 CYS CA . 18546 1 135 . 1 1 13 13 CYS CB C 13 31.285 0.045 7 1 . . . A 42 CYS CB . 18546 1 136 . 1 1 13 13 CYS N N 15 132.043 0.029 30 1 . . . A 42 CYS N . 18546 1 137 . 1 1 14 14 MET H H 1 9.302 0.007 36 1 . . . A 43 MET H . 18546 1 138 . 1 1 14 14 MET HA H 1 4.260 0.008 20 1 . . . A 43 MET HA . 18546 1 139 . 1 1 14 14 MET HB2 H 1 2.278 0.005 5 2 . . . A 43 MET HB2 . 18546 1 140 . 1 1 14 14 MET HB3 H 1 2.183 0.007 5 2 . . . A 43 MET HB3 . 18546 1 141 . 1 1 14 14 MET HG2 H 1 2.586 0.098 13 2 . . . A 43 MET HG2 . 18546 1 142 . 1 1 14 14 MET HG3 H 1 2.492 0.114 12 2 . . . A 43 MET HG3 . 18546 1 143 . 1 1 14 14 MET HE1 H 1 1.992 0.004 7 1 . . . A 43 MET HE1 . 18546 1 144 . 1 1 14 14 MET HE2 H 1 1.992 0.004 7 1 . . . A 43 MET HE2 . 18546 1 145 . 1 1 14 14 MET HE3 H 1 1.992 0.004 7 1 . . . A 43 MET HE3 . 18546 1 146 . 1 1 14 14 MET C C 13 176.025 0.017 2 1 . . . A 43 MET C . 18546 1 147 . 1 1 14 14 MET CA C 13 58.065 0.097 15 1 . . . A 43 MET CA . 18546 1 148 . 1 1 14 14 MET CB C 13 32.868 0.111 5 1 . . . A 43 MET CB . 18546 1 149 . 1 1 14 14 MET CG C 13 31.174 0.056 9 1 . . . A 43 MET CG . 18546 1 150 . 1 1 14 14 MET CE C 13 16.957 0.018 4 1 . . . A 43 MET CE . 18546 1 151 . 1 1 14 14 MET N N 15 127.881 0.025 32 1 . . . A 43 MET N . 18546 1 152 . 1 1 15 15 ARG H H 1 9.397 0.003 27 1 . . . A 44 ARG H . 18546 1 153 . 1 1 15 15 ARG HA H 1 4.510 0.008 16 1 . . . A 44 ARG HA . 18546 1 154 . 1 1 15 15 ARG HB2 H 1 1.770 0.004 3 2 . . . A 44 ARG HB2 . 18546 1 155 . 1 1 15 15 ARG HB3 H 1 2.237 0.004 5 2 . . . A 44 ARG HB3 . 18546 1 156 . 1 1 15 15 ARG HG2 H 1 1.574 0.010 13 2 . . . A 44 ARG HG2 . 18546 1 157 . 1 1 15 15 ARG HG3 H 1 1.574 0.010 13 2 . . . A 44 ARG HG3 . 18546 1 158 . 1 1 15 15 ARG HD2 H 1 3.141 0.008 8 2 . . . A 44 ARG HD2 . 18546 1 159 . 1 1 15 15 ARG HD3 H 1 2.993 0.008 10 2 . . . A 44 ARG HD3 . 18546 1 160 . 1 1 15 15 ARG CA C 13 58.069 0.071 9 1 . . . A 44 ARG CA . 18546 1 161 . 1 1 15 15 ARG CB C 13 30.685 0.063 9 1 . . . A 44 ARG CB . 18546 1 162 . 1 1 15 15 ARG CG C 13 27.889 0.116 9 1 . . . A 44 ARG CG . 18546 1 163 . 1 1 15 15 ARG CD C 13 42.665 0.069 8 1 . . . A 44 ARG CD . 18546 1 164 . 1 1 15 15 ARG N N 15 123.695 0.044 25 1 . . . A 44 ARG N . 18546 1 165 . 1 1 16 16 CYS H H 1 8.379 0.003 19 1 . . . A 45 CYS H . 18546 1 166 . 1 1 16 16 CYS HA H 1 4.597 0.012 9 1 . . . A 45 CYS HA . 18546 1 167 . 1 1 16 16 CYS HB2 H 1 2.718 0.006 9 2 . . . A 45 CYS HB2 . 18546 1 168 . 1 1 16 16 CYS HB3 H 1 3.068 0.017 9 2 . . . A 45 CYS HB3 . 18546 1 169 . 1 1 16 16 CYS C C 13 175.996 0.000 1 1 . . . A 45 CYS C . 18546 1 170 . 1 1 16 16 CYS CA C 13 59.388 0.093 8 1 . . . A 45 CYS CA . 18546 1 171 . 1 1 16 16 CYS CB C 13 31.013 0.086 7 1 . . . A 45 CYS CB . 18546 1 172 . 1 1 16 16 CYS N N 15 118.868 0.050 18 1 . . . A 45 CYS N . 18546 1 173 . 1 1 17 17 ARG H H 1 7.695 0.004 27 1 . . . A 46 ARG H . 18546 1 174 . 1 1 17 17 ARG HA H 1 4.192 0.009 13 1 . . . A 46 ARG HA . 18546 1 175 . 1 1 17 17 ARG HB2 H 1 2.052 0.014 4 2 . . . A 46 ARG HB2 . 18546 1 176 . 1 1 17 17 ARG HB3 H 1 2.121 0.001 3 2 . . . A 46 ARG HB3 . 18546 1 177 . 1 1 17 17 ARG HG2 H 1 1.513 0.007 6 2 . . . A 46 ARG HG2 . 18546 1 178 . 1 1 17 17 ARG HG3 H 1 1.417 0.009 6 2 . . . A 46 ARG HG3 . 18546 1 179 . 1 1 17 17 ARG HD2 H 1 3.115 0.005 14 2 . . . A 46 ARG HD2 . 18546 1 180 . 1 1 17 17 ARG HD3 H 1 3.115 0.005 14 2 . . . A 46 ARG HD3 . 18546 1 181 . 1 1 17 17 ARG HE H 1 7.125 0.003 6 1 . . . A 46 ARG HE . 18546 1 182 . 1 1 17 17 ARG C C 13 174.825 0.005 2 1 . . . A 46 ARG C . 18546 1 183 . 1 1 17 17 ARG CA C 13 56.862 0.129 9 1 . . . A 46 ARG CA . 18546 1 184 . 1 1 17 17 ARG CB C 13 25.929 0.061 4 1 . . . A 46 ARG CB . 18546 1 185 . 1 1 17 17 ARG CG C 13 26.747 0.193 5 1 . . . A 46 ARG CG . 18546 1 186 . 1 1 17 17 ARG CD C 13 42.438 0.025 8 1 . . . A 46 ARG CD . 18546 1 187 . 1 1 17 17 ARG N N 15 115.474 0.041 23 1 . . . A 46 ARG N . 18546 1 188 . 1 1 17 17 ARG NE N 15 84.449 0.059 6 1 . . . A 46 ARG NE . 18546 1 189 . 1 1 18 18 LYS H H 1 7.828 0.004 36 1 . . . A 47 LYS H . 18546 1 190 . 1 1 18 18 LYS HA H 1 4.635 0.009 14 1 . . . A 47 LYS HA . 18546 1 191 . 1 1 18 18 LYS HB2 H 1 1.714 0.022 4 2 . . . A 47 LYS HB2 . 18546 1 192 . 1 1 18 18 LYS HB3 H 1 1.994 0.004 5 2 . . . A 47 LYS HB3 . 18546 1 193 . 1 1 18 18 LYS HG2 H 1 1.473 0.002 2 2 . . . A 47 LYS HG2 . 18546 1 194 . 1 1 18 18 LYS HG3 H 1 1.473 0.002 2 2 . . . A 47 LYS HG3 . 18546 1 195 . 1 1 18 18 LYS HD2 H 1 1.672 0.005 5 2 . . . A 47 LYS HD2 . 18546 1 196 . 1 1 18 18 LYS HD3 H 1 1.672 0.005 5 2 . . . A 47 LYS HD3 . 18546 1 197 . 1 1 18 18 LYS HE2 H 1 2.980 0.003 5 2 . . . A 47 LYS HE2 . 18546 1 198 . 1 1 18 18 LYS HE3 H 1 2.980 0.003 5 2 . . . A 47 LYS HE3 . 18546 1 199 . 1 1 18 18 LYS C C 13 176.163 0.005 2 1 . . . A 47 LYS C . 18546 1 200 . 1 1 18 18 LYS CA C 13 54.781 0.120 7 1 . . . A 47 LYS CA . 18546 1 201 . 1 1 18 18 LYS CB C 13 33.778 0.062 6 1 . . . A 47 LYS CB . 18546 1 202 . 1 1 18 18 LYS CG C 13 25.279 0.000 1 1 . . . A 47 LYS CG . 18546 1 203 . 1 1 18 18 LYS CD C 13 28.760 0.062 4 1 . . . A 47 LYS CD . 18546 1 204 . 1 1 18 18 LYS CE C 13 42.191 0.148 4 1 . . . A 47 LYS CE . 18546 1 205 . 1 1 18 18 LYS N N 15 118.463 0.032 31 1 . . . A 47 LYS N . 18546 1 206 . 1 1 19 19 VAL H H 1 8.386 0.003 23 1 . . . A 48 VAL H . 18546 1 207 . 1 1 19 19 VAL HA H 1 4.183 0.005 16 1 . . . A 48 VAL HA . 18546 1 208 . 1 1 19 19 VAL HB H 1 1.899 0.009 17 1 . . . A 48 VAL HB . 18546 1 209 . 1 1 19 19 VAL HG11 H 1 0.832 0.007 20 2 . . . A 48 VAL HG11 . 18546 1 210 . 1 1 19 19 VAL HG12 H 1 0.832 0.007 20 2 . . . A 48 VAL HG12 . 18546 1 211 . 1 1 19 19 VAL HG13 H 1 0.832 0.007 20 2 . . . A 48 VAL HG13 . 18546 1 212 . 1 1 19 19 VAL HG21 H 1 0.943 0.011 18 2 . . . A 48 VAL HG21 . 18546 1 213 . 1 1 19 19 VAL HG22 H 1 0.943 0.011 18 2 . . . A 48 VAL HG22 . 18546 1 214 . 1 1 19 19 VAL HG23 H 1 0.943 0.011 18 2 . . . A 48 VAL HG23 . 18546 1 215 . 1 1 19 19 VAL C C 13 175.914 0.000 1 1 . . . A 48 VAL C . 18546 1 216 . 1 1 19 19 VAL CA C 13 61.960 0.192 10 1 . . . A 48 VAL CA . 18546 1 217 . 1 1 19 19 VAL CB C 13 31.368 0.086 6 1 . . . A 48 VAL CB . 18546 1 218 . 1 1 19 19 VAL CG1 C 13 22.980 0.076 11 2 . . . A 48 VAL CG1 . 18546 1 219 . 1 1 19 19 VAL CG2 C 13 20.228 0.056 8 2 . . . A 48 VAL CG2 . 18546 1 220 . 1 1 19 19 VAL N N 15 119.364 0.094 23 1 . . . A 48 VAL N . 18546 1 221 . 1 1 20 20 LYS H H 1 8.491 0.003 36 1 . . . A 49 LYS H . 18546 1 222 . 1 1 20 20 LYS HA H 1 4.875 0.009 14 1 . . . A 49 LYS HA . 18546 1 223 . 1 1 20 20 LYS HB2 H 1 1.795 0.008 7 2 . . . A 49 LYS HB2 . 18546 1 224 . 1 1 20 20 LYS HB3 H 1 2.125 0.006 7 2 . . . A 49 LYS HB3 . 18546 1 225 . 1 1 20 20 LYS HG2 H 1 1.310 0.009 7 2 . . . A 49 LYS HG2 . 18546 1 226 . 1 1 20 20 LYS HG3 H 1 1.310 0.009 7 2 . . . A 49 LYS HG3 . 18546 1 227 . 1 1 20 20 LYS HD2 H 1 1.623 0.006 3 2 . . . A 49 LYS HD2 . 18546 1 228 . 1 1 20 20 LYS HD3 H 1 1.623 0.006 3 2 . . . A 49 LYS HD3 . 18546 1 229 . 1 1 20 20 LYS C C 13 175.005 0.004 2 1 . . . A 49 LYS C . 18546 1 230 . 1 1 20 20 LYS CA C 13 55.031 0.062 10 1 . . . A 49 LYS CA . 18546 1 231 . 1 1 20 20 LYS CB C 13 37.949 0.121 7 1 . . . A 49 LYS CB . 18546 1 232 . 1 1 20 20 LYS CG C 13 25.750 0.000 1 1 . . . A 49 LYS CG . 18546 1 233 . 1 1 20 20 LYS CD C 13 30.454 0.000 1 1 . . . A 49 LYS CD . 18546 1 234 . 1 1 20 20 LYS N N 15 125.624 0.023 34 1 . . . A 49 LYS N . 18546 1 235 . 1 1 21 21 GLY H H 1 8.541 0.003 35 1 . . . A 50 GLY H . 18546 1 236 . 1 1 21 21 GLY HA2 H 1 3.804 0.008 17 2 . . . A 50 GLY HA2 . 18546 1 237 . 1 1 21 21 GLY HA3 H 1 5.099 0.008 16 2 . . . A 50 GLY HA3 . 18546 1 238 . 1 1 21 21 GLY C C 13 174.685 0.033 2 1 . . . A 50 GLY C . 18546 1 239 . 1 1 21 21 GLY CA C 13 43.539 0.065 14 1 . . . A 50 GLY CA . 18546 1 240 . 1 1 21 21 GLY N N 15 108.395 0.035 34 1 . . . A 50 GLY N . 18546 1 241 . 1 1 22 22 ILE H H 1 8.339 0.005 20 1 . . . A 51 ILE H . 18546 1 242 . 1 1 22 22 ILE HA H 1 2.385 0.010 14 1 . . . A 51 ILE HA . 18546 1 243 . 1 1 22 22 ILE HB H 1 0.919 0.008 14 1 . . . A 51 ILE HB . 18546 1 244 . 1 1 22 22 ILE HG12 H 1 0.282 0.009 7 2 . . . A 51 ILE HG12 . 18546 1 245 . 1 1 22 22 ILE HG13 H 1 0.282 0.009 7 2 . . . A 51 ILE HG13 . 18546 1 246 . 1 1 22 22 ILE HG21 H 1 0.645 0.007 26 1 . . . A 51 ILE HG21 . 18546 1 247 . 1 1 22 22 ILE HG22 H 1 0.645 0.007 26 1 . . . A 51 ILE HG22 . 18546 1 248 . 1 1 22 22 ILE HG23 H 1 0.645 0.007 26 1 . . . A 51 ILE HG23 . 18546 1 249 . 1 1 22 22 ILE HD11 H 1 0.447 0.012 24 1 . . . A 51 ILE HD11 . 18546 1 250 . 1 1 22 22 ILE HD12 H 1 0.447 0.012 24 1 . . . A 51 ILE HD12 . 18546 1 251 . 1 1 22 22 ILE HD13 H 1 0.447 0.012 24 1 . . . A 51 ILE HD13 . 18546 1 252 . 1 1 22 22 ILE C C 13 176.000 0.000 1 1 . . . A 51 ILE C . 18546 1 253 . 1 1 22 22 ILE CA C 13 64.157 0.089 9 1 . . . A 51 ILE CA . 18546 1 254 . 1 1 22 22 ILE CB C 13 38.315 0.045 8 1 . . . A 51 ILE CB . 18546 1 255 . 1 1 22 22 ILE CG1 C 13 27.967 0.000 1 1 . . . A 51 ILE CG1 . 18546 1 256 . 1 1 22 22 ILE CG2 C 13 14.715 0.059 14 1 . . . A 51 ILE CG2 . 18546 1 257 . 1 1 22 22 ILE CD1 C 13 14.349 0.025 11 1 . . . A 51 ILE CD1 . 18546 1 258 . 1 1 22 22 ILE N N 15 118.953 0.043 19 1 . . . A 51 ILE N . 18546 1 259 . 1 1 23 23 ASP H H 1 8.123 0.003 39 1 . . . A 52 ASP H . 18546 1 260 . 1 1 23 23 ASP HA H 1 4.446 0.006 9 1 . . . A 52 ASP HA . 18546 1 261 . 1 1 23 23 ASP HB2 H 1 2.517 0.007 6 2 . . . A 52 ASP HB2 . 18546 1 262 . 1 1 23 23 ASP HB3 H 1 2.673 0.006 6 2 . . . A 52 ASP HB3 . 18546 1 263 . 1 1 23 23 ASP C C 13 177.858 0.002 2 1 . . . A 52 ASP C . 18546 1 264 . 1 1 23 23 ASP CA C 13 55.721 0.050 7 1 . . . A 52 ASP CA . 18546 1 265 . 1 1 23 23 ASP CB C 13 40.293 0.028 6 1 . . . A 52 ASP CB . 18546 1 266 . 1 1 23 23 ASP N N 15 118.203 0.029 34 1 . . . A 52 ASP N . 18546 1 267 . 1 1 24 24 SER H H 1 8.446 0.003 39 1 . . . A 53 SER H . 18546 1 268 . 1 1 24 24 SER HA H 1 4.441 0.006 7 1 . . . A 53 SER HA . 18546 1 269 . 1 1 24 24 SER HB2 H 1 3.849 0.029 4 2 . . . A 53 SER HB2 . 18546 1 270 . 1 1 24 24 SER HB3 H 1 3.849 0.029 4 2 . . . A 53 SER HB3 . 18546 1 271 . 1 1 24 24 SER C C 13 171.212 0.025 2 1 . . . A 53 SER C . 18546 1 272 . 1 1 24 24 SER CA C 13 59.106 0.077 5 1 . . . A 53 SER CA . 18546 1 273 . 1 1 24 24 SER CB C 13 64.232 0.461 3 1 . . . A 53 SER CB . 18546 1 274 . 1 1 24 24 SER N N 15 114.585 0.026 36 1 . . . A 53 SER N . 18546 1 275 . 1 1 25 25 TYR H H 1 7.538 0.004 34 1 . . . A 54 TYR H . 18546 1 276 . 1 1 25 25 TYR HA H 1 5.023 0.006 15 1 . . . A 54 TYR HA . 18546 1 277 . 1 1 25 25 TYR HB2 H 1 2.872 0.012 14 2 . . . A 54 TYR HB2 . 18546 1 278 . 1 1 25 25 TYR HB3 H 1 3.298 0.009 13 2 . . . A 54 TYR HB3 . 18546 1 279 . 1 1 25 25 TYR HD1 H 1 7.166 0.012 9 3 . . . A 54 TYR HD1 . 18546 1 280 . 1 1 25 25 TYR HD2 H 1 7.166 0.012 9 3 . . . A 54 TYR HD2 . 18546 1 281 . 1 1 25 25 TYR HE1 H 1 6.958 0.008 5 3 . . . A 54 TYR HE1 . 18546 1 282 . 1 1 25 25 TYR HE2 H 1 6.958 0.008 5 3 . . . A 54 TYR HE2 . 18546 1 283 . 1 1 25 25 TYR C C 13 175.724 0.004 2 1 . . . A 54 TYR C . 18546 1 284 . 1 1 25 25 TYR CA C 13 57.417 0.069 9 1 . . . A 54 TYR CA . 18546 1 285 . 1 1 25 25 TYR CB C 13 43.508 0.046 12 1 . . . A 54 TYR CB . 18546 1 286 . 1 1 25 25 TYR N N 15 118.586 0.021 30 1 . . . A 54 TYR N . 18546 1 287 . 1 1 26 26 SER H H 1 9.822 0.006 30 1 . . . A 55 SER H . 18546 1 288 . 1 1 26 26 SER HA H 1 4.568 0.017 16 1 . . . A 55 SER HA . 18546 1 289 . 1 1 26 26 SER HB2 H 1 4.490 0.006 7 2 . . . A 55 SER HB2 . 18546 1 290 . 1 1 26 26 SER HB3 H 1 4.123 0.007 9 2 . . . A 55 SER HB3 . 18546 1 291 . 1 1 26 26 SER C C 13 174.981 0.008 2 1 . . . A 55 SER C . 18546 1 292 . 1 1 26 26 SER CA C 13 57.203 0.054 10 1 . . . A 55 SER CA . 18546 1 293 . 1 1 26 26 SER CB C 13 64.490 0.086 12 1 . . . A 55 SER CB . 18546 1 294 . 1 1 26 26 SER N N 15 119.472 0.038 27 1 . . . A 55 SER N . 18546 1 295 . 1 1 27 27 LYS H H 1 9.211 0.005 21 1 . . . A 56 LYS H . 18546 1 296 . 1 1 27 27 LYS HA H 1 4.193 0.007 18 1 . . . A 56 LYS HA . 18546 1 297 . 1 1 27 27 LYS HB2 H 1 1.945 0.004 4 2 . . . A 56 LYS HB2 . 18546 1 298 . 1 1 27 27 LYS HB3 H 1 2.008 0.002 5 2 . . . A 56 LYS HB3 . 18546 1 299 . 1 1 27 27 LYS HG2 H 1 1.567 0.032 8 2 . . . A 56 LYS HG2 . 18546 1 300 . 1 1 27 27 LYS HG3 H 1 1.567 0.032 8 2 . . . A 56 LYS HG3 . 18546 1 301 . 1 1 27 27 LYS HD2 H 1 1.641 0.007 6 2 . . . A 56 LYS HD2 . 18546 1 302 . 1 1 27 27 LYS HD3 H 1 1.752 0.004 7 2 . . . A 56 LYS HD3 . 18546 1 303 . 1 1 27 27 LYS HE2 H 1 3.036 0.010 6 2 . . . A 56 LYS HE2 . 18546 1 304 . 1 1 27 27 LYS HE3 H 1 3.036 0.010 6 2 . . . A 56 LYS HE3 . 18546 1 305 . 1 1 27 27 LYS C C 13 179.868 0.008 2 1 . . . A 56 LYS C . 18546 1 306 . 1 1 27 27 LYS CA C 13 60.222 0.080 15 1 . . . A 56 LYS CA . 18546 1 307 . 1 1 27 27 LYS CB C 13 32.117 0.063 11 1 . . . A 56 LYS CB . 18546 1 308 . 1 1 27 27 LYS CG C 13 25.079 0.000 1 1 . . . A 56 LYS CG . 18546 1 309 . 1 1 27 27 LYS CD C 13 29.195 0.039 3 1 . . . A 56 LYS CD . 18546 1 310 . 1 1 27 27 LYS CE C 13 41.910 0.152 4 1 . . . A 56 LYS CE . 18546 1 311 . 1 1 27 27 LYS N N 15 123.614 0.033 20 1 . . . A 56 LYS N . 18546 1 312 . 1 1 28 28 THR H H 1 8.290 0.003 31 1 . . . A 57 THR H . 18546 1 313 . 1 1 28 28 THR HA H 1 4.045 0.007 15 1 . . . A 57 THR HA . 18546 1 314 . 1 1 28 28 THR HB H 1 4.213 0.004 11 1 . . . A 57 THR HB . 18546 1 315 . 1 1 28 28 THR HG21 H 1 1.270 0.010 16 1 . . . A 57 THR HG21 . 18546 1 316 . 1 1 28 28 THR HG22 H 1 1.270 0.010 16 1 . . . A 57 THR HG22 . 18546 1 317 . 1 1 28 28 THR HG23 H 1 1.270 0.010 16 1 . . . A 57 THR HG23 . 18546 1 318 . 1 1 28 28 THR C C 13 177.418 0.004 2 1 . . . A 57 THR C . 18546 1 319 . 1 1 28 28 THR CA C 13 65.757 0.096 12 1 . . . A 57 THR CA . 18546 1 320 . 1 1 28 28 THR CB C 13 68.591 0.095 7 1 . . . A 57 THR CB . 18546 1 321 . 1 1 28 28 THR CG2 C 13 22.078 0.054 8 1 . . . A 57 THR CG2 . 18546 1 322 . 1 1 28 28 THR N N 15 113.002 0.035 30 1 . . . A 57 THR N . 18546 1 323 . 1 1 29 29 GLN H H 1 7.768 0.005 28 1 . . . A 58 GLN H . 18546 1 324 . 1 1 29 29 GLN HA H 1 4.019 0.006 11 1 . . . A 58 GLN HA . 18546 1 325 . 1 1 29 29 GLN HB2 H 1 2.421 0.021 13 2 . . . A 58 GLN HB2 . 18546 1 326 . 1 1 29 29 GLN HB3 H 1 2.421 0.021 13 2 . . . A 58 GLN HB3 . 18546 1 327 . 1 1 29 29 GLN HG2 H 1 3.237 0.013 9 2 . . . A 58 GLN HG2 . 18546 1 328 . 1 1 29 29 GLN HG3 H 1 3.237 0.013 9 2 . . . A 58 GLN HG3 . 18546 1 329 . 1 1 29 29 GLN HE21 H 1 7.590 0.002 3 2 . . . A 58 GLN HE21 . 18546 1 330 . 1 1 29 29 GLN HE22 H 1 7.012 0.003 2 2 . . . A 58 GLN HE22 . 18546 1 331 . 1 1 29 29 GLN C C 13 177.687 0.002 2 1 . . . A 58 GLN C . 18546 1 332 . 1 1 29 29 GLN CA C 13 58.612 0.085 9 1 . . . A 58 GLN CA . 18546 1 333 . 1 1 29 29 GLN CB C 13 28.759 0.073 4 1 . . . A 58 GLN CB . 18546 1 334 . 1 1 29 29 GLN CG C 13 34.144 0.064 4 1 . . . A 58 GLN CG . 18546 1 335 . 1 1 29 29 GLN N N 15 120.573 0.032 24 1 . . . A 58 GLN N . 18546 1 336 . 1 1 29 29 GLN NE2 N 15 114.066 0.015 4 1 . . . A 58 GLN NE2 . 18546 1 337 . 1 1 30 30 TRP H H 1 9.140 0.003 35 1 . . . A 59 TRP H . 18546 1 338 . 1 1 30 30 TRP HA H 1 4.034 0.006 9 1 . . . A 59 TRP HA . 18546 1 339 . 1 1 30 30 TRP HB2 H 1 3.250 0.009 9 2 . . . A 59 TRP HB2 . 18546 1 340 . 1 1 30 30 TRP HB3 H 1 3.464 0.017 6 2 . . . A 59 TRP HB3 . 18546 1 341 . 1 1 30 30 TRP HD1 H 1 7.283 0.014 8 1 . . . A 59 TRP HD1 . 18546 1 342 . 1 1 30 30 TRP HE1 H 1 9.986 0.002 15 1 . . . A 59 TRP HE1 . 18546 1 343 . 1 1 30 30 TRP HE3 H 1 7.545 0.005 3 1 . . . A 59 TRP HE3 . 18546 1 344 . 1 1 30 30 TRP HZ2 H 1 7.437 0.005 4 1 . . . A 59 TRP HZ2 . 18546 1 345 . 1 1 30 30 TRP C C 13 179.052 0.012 2 1 . . . A 59 TRP C . 18546 1 346 . 1 1 30 30 TRP CA C 13 59.661 0.105 9 1 . . . A 59 TRP CA . 18546 1 347 . 1 1 30 30 TRP CB C 13 29.827 0.068 7 1 . . . A 59 TRP CB . 18546 1 348 . 1 1 30 30 TRP N N 15 119.186 0.044 31 1 . . . A 59 TRP N . 18546 1 349 . 1 1 30 30 TRP NE1 N 15 128.360 0.048 15 1 . . . A 59 TRP NE1 . 18546 1 350 . 1 1 31 31 SER H H 1 8.124 0.003 33 1 . . . A 60 SER H . 18546 1 351 . 1 1 31 31 SER HA H 1 3.983 0.013 5 1 . . . A 60 SER HA . 18546 1 352 . 1 1 31 31 SER HB2 H 1 3.956 0.000 1 2 . . . A 60 SER HB2 . 18546 1 353 . 1 1 31 31 SER HB3 H 1 3.956 0.000 1 2 . . . A 60 SER HB3 . 18546 1 354 . 1 1 31 31 SER C C 13 173.960 0.000 1 1 . . . A 60 SER C . 18546 1 355 . 1 1 31 31 SER CA C 13 61.050 0.078 6 1 . . . A 60 SER CA . 18546 1 356 . 1 1 31 31 SER CB C 13 62.209 0.967 5 1 . . . A 60 SER CB . 18546 1 357 . 1 1 31 31 SER N N 15 113.240 0.023 29 1 . . . A 60 SER N . 18546 1 358 . 1 1 32 32 LYS H H 1 7.337 0.004 25 1 . . . A 61 LYS H . 18546 1 359 . 1 1 32 32 LYS HA H 1 4.148 0.009 10 1 . . . A 61 LYS HA . 18546 1 360 . 1 1 32 32 LYS HB2 H 1 1.786 0.011 7 2 . . . A 61 LYS HB2 . 18546 1 361 . 1 1 32 32 LYS HB3 H 1 1.786 0.011 7 2 . . . A 61 LYS HB3 . 18546 1 362 . 1 1 32 32 LYS HG2 H 1 1.376 0.017 6 2 . . . A 61 LYS HG2 . 18546 1 363 . 1 1 32 32 LYS HG3 H 1 1.376 0.017 6 2 . . . A 61 LYS HG3 . 18546 1 364 . 1 1 32 32 LYS HD2 H 1 1.691 0.011 10 2 . . . A 61 LYS HD2 . 18546 1 365 . 1 1 32 32 LYS HD3 H 1 1.691 0.011 10 2 . . . A 61 LYS HD3 . 18546 1 366 . 1 1 32 32 LYS HE2 H 1 2.950 0.004 6 2 . . . A 61 LYS HE2 . 18546 1 367 . 1 1 32 32 LYS HE3 H 1 2.950 0.004 6 2 . . . A 61 LYS HE3 . 18546 1 368 . 1 1 32 32 LYS C C 13 177.289 0.000 1 1 . . . A 61 LYS C . 18546 1 369 . 1 1 32 32 LYS CA C 13 56.951 0.076 7 1 . . . A 61 LYS CA . 18546 1 370 . 1 1 32 32 LYS CB C 13 31.777 0.091 6 1 . . . A 61 LYS CB . 18546 1 371 . 1 1 32 32 LYS CG C 13 25.054 0.000 1 1 . . . A 61 LYS CG . 18546 1 372 . 1 1 32 32 LYS CD C 13 29.087 0.101 5 1 . . . A 61 LYS CD . 18546 1 373 . 1 1 32 32 LYS CE C 13 42.046 0.072 4 1 . . . A 61 LYS CE . 18546 1 374 . 1 1 32 32 LYS N N 15 117.884 0.062 22 1 . . . A 61 LYS N . 18546 1 375 . 1 1 33 33 THR H H 1 7.712 0.009 41 1 . . . A 62 THR H . 18546 1 376 . 1 1 33 33 THR HA H 1 3.749 0.010 21 1 . . . A 62 THR HA . 18546 1 377 . 1 1 33 33 THR HB H 1 3.853 0.011 6 1 . . . A 62 THR HB . 18546 1 378 . 1 1 33 33 THR HG21 H 1 0.493 0.007 25 1 . . . A 62 THR HG21 . 18546 1 379 . 1 1 33 33 THR HG22 H 1 0.493 0.007 25 1 . . . A 62 THR HG22 . 18546 1 380 . 1 1 33 33 THR HG23 H 1 0.493 0.007 25 1 . . . A 62 THR HG23 . 18546 1 381 . 1 1 33 33 THR C C 13 173.505 0.004 2 1 . . . A 62 THR C . 18546 1 382 . 1 1 33 33 THR CA C 13 62.883 0.066 13 1 . . . A 62 THR CA . 18546 1 383 . 1 1 33 33 THR CB C 13 69.444 0.143 5 1 . . . A 62 THR CB . 18546 1 384 . 1 1 33 33 THR CG2 C 13 21.349 0.041 12 1 . . . A 62 THR CG2 . 18546 1 385 . 1 1 33 33 THR N N 15 106.630 0.027 36 1 . . . A 62 THR N . 18546 1 386 . 1 1 34 34 PHE H H 1 7.035 0.005 37 1 . . . A 63 PHE H . 18546 1 387 . 1 1 34 34 PHE HA H 1 5.218 0.006 26 1 . . . A 63 PHE HA . 18546 1 388 . 1 1 34 34 PHE HB2 H 1 2.697 0.015 13 2 . . . A 63 PHE HB2 . 18546 1 389 . 1 1 34 34 PHE HB3 H 1 2.697 0.015 13 2 . . . A 63 PHE HB3 . 18546 1 390 . 1 1 34 34 PHE HD1 H 1 6.678 0.008 13 3 . . . A 63 PHE HD1 . 18546 1 391 . 1 1 34 34 PHE HD2 H 1 6.678 0.008 13 3 . . . A 63 PHE HD2 . 18546 1 392 . 1 1 34 34 PHE HE1 H 1 7.077 0.008 3 3 . . . A 63 PHE HE1 . 18546 1 393 . 1 1 34 34 PHE HE2 H 1 7.077 0.008 3 3 . . . A 63 PHE HE2 . 18546 1 394 . 1 1 34 34 PHE C C 13 172.593 0.003 2 1 . . . A 63 PHE C . 18546 1 395 . 1 1 34 34 PHE CA C 13 55.785 0.071 15 1 . . . A 63 PHE CA . 18546 1 396 . 1 1 34 34 PHE CB C 13 40.899 0.059 9 1 . . . A 63 PHE CB . 18546 1 397 . 1 1 34 34 PHE N N 15 118.330 0.033 32 1 . . . A 63 PHE N . 18546 1 398 . 1 1 35 35 THR H H 1 8.923 0.004 31 1 . . . A 64 THR H . 18546 1 399 . 1 1 35 35 THR HA H 1 4.418 0.009 11 1 . . . A 64 THR HA . 18546 1 400 . 1 1 35 35 THR HB H 1 3.899 0.008 11 1 . . . A 64 THR HB . 18546 1 401 . 1 1 35 35 THR HG21 H 1 0.942 0.014 16 1 . . . A 64 THR HG21 . 18546 1 402 . 1 1 35 35 THR HG22 H 1 0.942 0.014 16 1 . . . A 64 THR HG22 . 18546 1 403 . 1 1 35 35 THR HG23 H 1 0.942 0.014 16 1 . . . A 64 THR HG23 . 18546 1 404 . 1 1 35 35 THR C C 13 172.051 0.006 2 1 . . . A 64 THR C . 18546 1 405 . 1 1 35 35 THR CA C 13 59.505 0.077 9 1 . . . A 64 THR CA . 18546 1 406 . 1 1 35 35 THR CB C 13 70.413 0.054 8 1 . . . A 64 THR CB . 18546 1 407 . 1 1 35 35 THR CG2 C 13 19.960 0.071 6 1 . . . A 64 THR CG2 . 18546 1 408 . 1 1 35 35 THR N N 15 113.322 0.031 28 1 . . . A 64 THR N . 18546 1 409 . 1 1 36 36 PHE H H 1 8.360 0.004 30 1 . . . A 65 PHE H . 18546 1 410 . 1 1 36 36 PHE HA H 1 5.423 0.005 21 1 . . . A 65 PHE HA . 18546 1 411 . 1 1 36 36 PHE HB2 H 1 2.908 0.003 4 2 . . . A 65 PHE HB2 . 18546 1 412 . 1 1 36 36 PHE HB3 H 1 2.965 0.003 3 2 . . . A 65 PHE HB3 . 18546 1 413 . 1 1 36 36 PHE HD1 H 1 7.133 0.015 11 3 . . . A 65 PHE HD1 . 18546 1 414 . 1 1 36 36 PHE HD2 H 1 7.133 0.015 11 3 . . . A 65 PHE HD2 . 18546 1 415 . 1 1 36 36 PHE HE1 H 1 6.788 0.001 2 3 . . . A 65 PHE HE1 . 18546 1 416 . 1 1 36 36 PHE HE2 H 1 6.788 0.001 2 3 . . . A 65 PHE HE2 . 18546 1 417 . 1 1 36 36 PHE HZ H 1 7.292 0.008 3 1 . . . A 65 PHE HZ . 18546 1 418 . 1 1 36 36 PHE C C 13 175.860 0.004 2 1 . . . A 65 PHE C . 18546 1 419 . 1 1 36 36 PHE CA C 13 56.792 0.087 11 1 . . . A 65 PHE CA . 18546 1 420 . 1 1 36 36 PHE CB C 13 41.098 0.040 8 1 . . . A 65 PHE CB . 18546 1 421 . 1 1 36 36 PHE N N 15 122.612 0.028 27 1 . . . A 65 PHE N . 18546 1 422 . 1 1 37 37 VAL H H 1 8.953 0.005 29 1 . . . A 66 VAL H . 18546 1 423 . 1 1 37 37 VAL HA H 1 4.190 0.007 12 1 . . . A 66 VAL HA . 18546 1 424 . 1 1 37 37 VAL HB H 1 1.882 0.005 9 1 . . . A 66 VAL HB . 18546 1 425 . 1 1 37 37 VAL HG11 H 1 0.876 0.006 25 2 . . . A 66 VAL HG11 . 18546 1 426 . 1 1 37 37 VAL HG12 H 1 0.876 0.006 25 2 . . . A 66 VAL HG12 . 18546 1 427 . 1 1 37 37 VAL HG13 H 1 0.876 0.006 25 2 . . . A 66 VAL HG13 . 18546 1 428 . 1 1 37 37 VAL HG21 H 1 0.876 0.006 25 2 . . . A 66 VAL HG21 . 18546 1 429 . 1 1 37 37 VAL HG22 H 1 0.876 0.006 25 2 . . . A 66 VAL HG22 . 18546 1 430 . 1 1 37 37 VAL HG23 H 1 0.876 0.006 25 2 . . . A 66 VAL HG23 . 18546 1 431 . 1 1 37 37 VAL C C 13 175.516 0.022 2 1 . . . A 66 VAL C . 18546 1 432 . 1 1 37 37 VAL CA C 13 61.603 0.116 9 1 . . . A 66 VAL CA . 18546 1 433 . 1 1 37 37 VAL CB C 13 34.335 0.075 7 1 . . . A 66 VAL CB . 18546 1 434 . 1 1 37 37 VAL CG1 C 13 20.910 0.061 12 2 . . . A 66 VAL CG1 . 18546 1 435 . 1 1 37 37 VAL CG2 C 13 20.910 0.061 12 2 . . . A 66 VAL CG2 . 18546 1 436 . 1 1 37 37 VAL N N 15 125.161 0.017 26 1 . . . A 66 VAL N . 18546 1 437 . 1 1 38 38 ARG H H 1 9.453 0.005 31 1 . . . A 67 ARG H . 18546 1 438 . 1 1 38 38 ARG HA H 1 3.846 0.011 23 1 . . . A 67 ARG HA . 18546 1 439 . 1 1 38 38 ARG HB2 H 1 1.886 0.151 12 2 . . . A 67 ARG HB2 . 18546 1 440 . 1 1 38 38 ARG HB3 H 1 1.829 0.093 10 2 . . . A 67 ARG HB3 . 18546 1 441 . 1 1 38 38 ARG HG2 H 1 1.639 0.002 4 2 . . . A 67 ARG HG2 . 18546 1 442 . 1 1 38 38 ARG HG3 H 1 1.591 0.005 5 2 . . . A 67 ARG HG3 . 18546 1 443 . 1 1 38 38 ARG HD2 H 1 3.254 0.003 9 2 . . . A 67 ARG HD2 . 18546 1 444 . 1 1 38 38 ARG HD3 H 1 3.177 0.002 9 2 . . . A 67 ARG HD3 . 18546 1 445 . 1 1 38 38 ARG C C 13 176.349 0.003 2 1 . . . A 67 ARG C . 18546 1 446 . 1 1 38 38 ARG CA C 13 57.066 0.064 17 1 . . . A 67 ARG CA . 18546 1 447 . 1 1 38 38 ARG CB C 13 28.152 0.105 8 1 . . . A 67 ARG CB . 18546 1 448 . 1 1 38 38 ARG CG C 13 28.019 0.000 5 1 . . . A 67 ARG CG . 18546 1 449 . 1 1 38 38 ARG CD C 13 43.235 0.039 11 1 . . . A 67 ARG CD . 18546 1 450 . 1 1 38 38 ARG N N 15 127.157 0.017 27 1 . . . A 67 ARG N . 18546 1 451 . 1 1 39 39 GLY H H 1 8.213 0.003 39 1 . . . A 68 GLY H . 18546 1 452 . 1 1 39 39 GLY HA2 H 1 3.561 0.005 11 2 . . . A 68 GLY HA2 . 18546 1 453 . 1 1 39 39 GLY HA3 H 1 4.104 0.010 8 2 . . . A 68 GLY HA3 . 18546 1 454 . 1 1 39 39 GLY C C 13 173.650 0.003 2 1 . . . A 68 GLY C . 18546 1 455 . 1 1 39 39 GLY CA C 13 45.485 0.080 10 1 . . . A 68 GLY CA . 18546 1 456 . 1 1 39 39 GLY N N 15 103.610 0.023 35 1 . . . A 68 GLY N . 18546 1 457 . 1 1 40 40 ARG H H 1 7.766 0.002 27 1 . . . A 69 ARG H . 18546 1 458 . 1 1 40 40 ARG HA H 1 4.710 0.006 11 1 . . . A 69 ARG HA . 18546 1 459 . 1 1 40 40 ARG HB2 H 1 1.841 0.004 6 2 . . . A 69 ARG HB2 . 18546 1 460 . 1 1 40 40 ARG HB3 H 1 1.763 0.001 5 2 . . . A 69 ARG HB3 . 18546 1 461 . 1 1 40 40 ARG HG2 H 1 1.592 0.006 14 2 . . . A 69 ARG HG2 . 18546 1 462 . 1 1 40 40 ARG HG3 H 1 1.592 0.006 14 2 . . . A 69 ARG HG3 . 18546 1 463 . 1 1 40 40 ARG HD2 H 1 3.177 0.005 11 2 . . . A 69 ARG HD2 . 18546 1 464 . 1 1 40 40 ARG HD3 H 1 3.177 0.005 11 2 . . . A 69 ARG HD3 . 18546 1 465 . 1 1 40 40 ARG C C 13 174.908 0.003 2 1 . . . A 69 ARG C . 18546 1 466 . 1 1 40 40 ARG CA C 13 54.334 0.092 8 1 . . . A 69 ARG CA . 18546 1 467 . 1 1 40 40 ARG CB C 13 32.474 0.066 11 1 . . . A 69 ARG CB . 18546 1 468 . 1 1 40 40 ARG CG C 13 26.874 0.088 5 1 . . . A 69 ARG CG . 18546 1 469 . 1 1 40 40 ARG CD C 13 43.199 0.035 5 1 . . . A 69 ARG CD . 18546 1 470 . 1 1 40 40 ARG N N 15 120.625 0.018 25 1 . . . A 69 ARG N . 18546 1 471 . 1 1 41 41 THR H H 1 8.530 0.005 33 1 . . . A 70 THR H . 18546 1 472 . 1 1 41 41 THR HA H 1 4.699 0.002 15 1 . . . A 70 THR HA . 18546 1 473 . 1 1 41 41 THR HB H 1 3.890 0.011 12 1 . . . A 70 THR HB . 18546 1 474 . 1 1 41 41 THR HG21 H 1 0.884 0.009 22 1 . . . A 70 THR HG21 . 18546 1 475 . 1 1 41 41 THR HG22 H 1 0.884 0.009 22 1 . . . A 70 THR HG22 . 18546 1 476 . 1 1 41 41 THR HG23 H 1 0.884 0.009 22 1 . . . A 70 THR HG23 . 18546 1 477 . 1 1 41 41 THR C C 13 174.686 0.000 1 1 . . . A 70 THR C . 18546 1 478 . 1 1 41 41 THR CA C 13 62.309 0.072 8 1 . . . A 70 THR CA . 18546 1 479 . 1 1 41 41 THR CB C 13 69.137 0.151 9 1 . . . A 70 THR CB . 18546 1 480 . 1 1 41 41 THR CG2 C 13 22.275 0.038 14 1 . . . A 70 THR CG2 . 18546 1 481 . 1 1 41 41 THR N N 15 117.220 0.023 30 1 . . . A 70 THR N . 18546 1 482 . 1 1 42 42 VAL H H 1 8.977 0.004 24 1 . . . A 71 VAL H . 18546 1 483 . 1 1 42 42 VAL HA H 1 4.408 0.007 15 1 . . . A 71 VAL HA . 18546 1 484 . 1 1 42 42 VAL HB H 1 1.964 0.007 14 1 . . . A 71 VAL HB . 18546 1 485 . 1 1 42 42 VAL HG11 H 1 0.777 0.007 20 2 . . . A 71 VAL HG11 . 18546 1 486 . 1 1 42 42 VAL HG12 H 1 0.777 0.007 20 2 . . . A 71 VAL HG12 . 18546 1 487 . 1 1 42 42 VAL HG13 H 1 0.777 0.007 20 2 . . . A 71 VAL HG13 . 18546 1 488 . 1 1 42 42 VAL HG21 H 1 0.873 0.004 9 2 . . . A 71 VAL HG21 . 18546 1 489 . 1 1 42 42 VAL HG22 H 1 0.873 0.004 9 2 . . . A 71 VAL HG22 . 18546 1 490 . 1 1 42 42 VAL HG23 H 1 0.873 0.004 9 2 . . . A 71 VAL HG23 . 18546 1 491 . 1 1 42 42 VAL C C 13 175.422 0.000 1 1 . . . A 71 VAL C . 18546 1 492 . 1 1 42 42 VAL CA C 13 60.525 0.075 9 1 . . . A 71 VAL CA . 18546 1 493 . 1 1 42 42 VAL CB C 13 34.761 0.130 8 1 . . . A 71 VAL CB . 18546 1 494 . 1 1 42 42 VAL CG1 C 13 20.764 0.046 10 2 . . . A 71 VAL CG1 . 18546 1 495 . 1 1 42 42 VAL CG2 C 13 21.039 0.041 5 2 . . . A 71 VAL CG2 . 18546 1 496 . 1 1 42 42 VAL N N 15 125.096 0.028 22 1 . . . A 71 VAL N . 18546 1 497 . 1 1 43 43 SER H H 1 8.672 0.006 25 1 . . . A 72 SER H . 18546 1 498 . 1 1 43 43 SER HA H 1 4.458 0.008 16 1 . . . A 72 SER HA . 18546 1 499 . 1 1 43 43 SER HB2 H 1 3.709 0.003 6 2 . . . A 72 SER HB2 . 18546 1 500 . 1 1 43 43 SER HB3 H 1 3.813 0.004 6 2 . . . A 72 SER HB3 . 18546 1 501 . 1 1 43 43 SER C C 13 174.608 0.000 1 1 . . . A 72 SER C . 18546 1 502 . 1 1 43 43 SER CA C 13 59.487 0.111 11 1 . . . A 72 SER CA . 18546 1 503 . 1 1 43 43 SER CB C 13 63.474 0.088 8 1 . . . A 72 SER CB . 18546 1 504 . 1 1 43 43 SER N N 15 120.951 0.025 22 1 . . . A 72 SER N . 18546 1 505 . 1 1 44 44 VAL H H 1 7.769 0.003 29 1 . . . A 73 VAL H . 18546 1 506 . 1 1 44 44 VAL HA H 1 3.918 0.013 10 1 . . . A 73 VAL HA . 18546 1 507 . 1 1 44 44 VAL HB H 1 1.621 0.014 15 1 . . . A 73 VAL HB . 18546 1 508 . 1 1 44 44 VAL HG11 H 1 0.728 0.003 23 2 . . . A 73 VAL HG11 . 18546 1 509 . 1 1 44 44 VAL HG12 H 1 0.728 0.003 23 2 . . . A 73 VAL HG12 . 18546 1 510 . 1 1 44 44 VAL HG13 H 1 0.728 0.003 23 2 . . . A 73 VAL HG13 . 18546 1 511 . 1 1 44 44 VAL HG21 H 1 0.627 0.005 25 2 . . . A 73 VAL HG21 . 18546 1 512 . 1 1 44 44 VAL HG22 H 1 0.627 0.005 25 2 . . . A 73 VAL HG22 . 18546 1 513 . 1 1 44 44 VAL HG23 H 1 0.627 0.005 25 2 . . . A 73 VAL HG23 . 18546 1 514 . 1 1 44 44 VAL C C 13 176.068 0.010 2 1 . . . A 73 VAL C . 18546 1 515 . 1 1 44 44 VAL CA C 13 61.645 0.103 7 1 . . . A 73 VAL CA . 18546 1 516 . 1 1 44 44 VAL CB C 13 33.119 0.089 8 1 . . . A 73 VAL CB . 18546 1 517 . 1 1 44 44 VAL CG1 C 13 20.752 0.027 12 2 . . . A 73 VAL CG1 . 18546 1 518 . 1 1 44 44 VAL CG2 C 13 20.888 0.027 11 2 . . . A 73 VAL CG2 . 18546 1 519 . 1 1 44 44 VAL N N 15 125.127 0.025 25 1 . . . A 73 VAL N . 18546 1 520 . 1 1 45 45 SER H H 1 8.589 0.002 25 1 . . . A 74 SER H . 18546 1 521 . 1 1 45 45 SER HA H 1 4.200 0.005 9 1 . . . A 74 SER HA . 18546 1 522 . 1 1 45 45 SER HB2 H 1 3.759 0.007 9 2 . . . A 74 SER HB2 . 18546 1 523 . 1 1 45 45 SER HB3 H 1 3.759 0.007 9 2 . . . A 74 SER HB3 . 18546 1 524 . 1 1 45 45 SER C C 13 173.932 0.000 1 1 . . . A 74 SER C . 18546 1 525 . 1 1 45 45 SER CA C 13 59.472 0.145 6 1 . . . A 74 SER CA . 18546 1 526 . 1 1 45 45 SER CB C 13 63.153 0.123 5 1 . . . A 74 SER CB . 18546 1 527 . 1 1 45 45 SER N N 15 122.026 0.033 24 1 . . . A 74 SER N . 18546 1 528 . 1 1 46 46 ASP H H 1 8.714 0.003 18 1 . . . A 75 ASP H . 18546 1 529 . 1 1 46 46 ASP HA H 1 4.583 0.007 10 1 . . . A 75 ASP HA . 18546 1 530 . 1 1 46 46 ASP HB2 H 1 2.628 0.108 4 2 . . . A 75 ASP HB2 . 18546 1 531 . 1 1 46 46 ASP HB3 H 1 2.489 0.108 5 2 . . . A 75 ASP HB3 . 18546 1 532 . 1 1 46 46 ASP CA C 13 53.256 0.067 6 1 . . . A 75 ASP CA . 18546 1 533 . 1 1 46 46 ASP CB C 13 40.605 0.023 4 1 . . . A 75 ASP CB . 18546 1 534 . 1 1 46 46 ASP N N 15 121.112 0.021 18 1 . . . A 75 ASP N . 18546 1 535 . 1 1 47 47 PRO HA H 1 4.191 0.005 16 1 . . . A 76 PRO HA . 18546 1 536 . 1 1 47 47 PRO HB2 H 1 1.447 0.004 15 2 . . . A 76 PRO HB2 . 18546 1 537 . 1 1 47 47 PRO HB3 H 1 1.773 0.013 12 2 . . . A 76 PRO HB3 . 18546 1 538 . 1 1 47 47 PRO HG2 H 1 1.898 0.003 4 2 . . . A 76 PRO HG2 . 18546 1 539 . 1 1 47 47 PRO HG3 H 1 1.898 0.003 4 2 . . . A 76 PRO HG3 . 18546 1 540 . 1 1 47 47 PRO HD2 H 1 3.624 0.014 14 2 . . . A 76 PRO HD2 . 18546 1 541 . 1 1 47 47 PRO HD3 H 1 3.624 0.014 14 2 . . . A 76 PRO HD3 . 18546 1 542 . 1 1 47 47 PRO C C 13 176.828 0.000 1 1 . . . A 76 PRO C . 18546 1 543 . 1 1 47 47 PRO CA C 13 62.984 0.106 12 1 . . . A 76 PRO CA . 18546 1 544 . 1 1 47 47 PRO CB C 13 31.780 0.065 10 1 . . . A 76 PRO CB . 18546 1 545 . 1 1 47 47 PRO CG C 13 27.051 0.051 3 1 . . . A 76 PRO CG . 18546 1 546 . 1 1 47 47 PRO CD C 13 49.827 0.074 6 1 . . . A 76 PRO CD . 18546 1 547 . 1 1 48 48 LYS H H 1 8.654 0.005 30 1 . . . A 77 LYS H . 18546 1 548 . 1 1 48 48 LYS HA H 1 4.439 0.004 9 1 . . . A 77 LYS HA . 18546 1 549 . 1 1 48 48 LYS HB2 H 1 1.807 0.021 5 2 . . . A 77 LYS HB2 . 18546 1 550 . 1 1 48 48 LYS HB3 H 1 1.807 0.021 5 2 . . . A 77 LYS HB3 . 18546 1 551 . 1 1 48 48 LYS HG2 H 1 1.440 0.042 4 2 . . . A 77 LYS HG2 . 18546 1 552 . 1 1 48 48 LYS HG3 H 1 1.440 0.042 4 2 . . . A 77 LYS HG3 . 18546 1 553 . 1 1 48 48 LYS HD2 H 1 1.613 0.008 6 2 . . . A 77 LYS HD2 . 18546 1 554 . 1 1 48 48 LYS HD3 H 1 1.613 0.008 6 2 . . . A 77 LYS HD3 . 18546 1 555 . 1 1 48 48 LYS HE2 H 1 2.972 0.000 3 2 . . . A 77 LYS HE2 . 18546 1 556 . 1 1 48 48 LYS HE3 H 1 2.972 0.000 3 2 . . . A 77 LYS HE3 . 18546 1 557 . 1 1 48 48 LYS C C 13 175.097 0.003 2 1 . . . A 77 LYS C . 18546 1 558 . 1 1 48 48 LYS CA C 13 54.924 0.079 8 1 . . . A 77 LYS CA . 18546 1 559 . 1 1 48 48 LYS CB C 13 30.601 0.099 3 1 . . . A 77 LYS CB . 18546 1 560 . 1 1 48 48 LYS CG C 13 24.016 0.000 1 1 . . . A 77 LYS CG . 18546 1 561 . 1 1 48 48 LYS CD C 13 28.708 0.006 4 1 . . . A 77 LYS CD . 18546 1 562 . 1 1 48 48 LYS CE C 13 42.405 0.000 1 1 . . . A 77 LYS CE . 18546 1 563 . 1 1 48 48 LYS N N 15 124.522 0.047 28 1 . . . A 77 LYS N . 18546 1 564 . 1 1 49 49 VAL H H 1 8.283 0.007 40 1 . . . A 78 VAL H . 18546 1 565 . 1 1 49 49 VAL HA H 1 4.834 0.004 12 1 . . . A 78 VAL HA . 18546 1 566 . 1 1 49 49 VAL HB H 1 1.961 0.007 11 1 . . . A 78 VAL HB . 18546 1 567 . 1 1 49 49 VAL HG11 H 1 0.624 0.007 36 2 . . . A 78 VAL HG11 . 18546 1 568 . 1 1 49 49 VAL HG12 H 1 0.624 0.007 36 2 . . . A 78 VAL HG12 . 18546 1 569 . 1 1 49 49 VAL HG13 H 1 0.624 0.007 36 2 . . . A 78 VAL HG13 . 18546 1 570 . 1 1 49 49 VAL HG21 H 1 0.464 0.010 22 2 . . . A 78 VAL HG21 . 18546 1 571 . 1 1 49 49 VAL HG22 H 1 0.464 0.010 22 2 . . . A 78 VAL HG22 . 18546 1 572 . 1 1 49 49 VAL HG23 H 1 0.464 0.010 22 2 . . . A 78 VAL HG23 . 18546 1 573 . 1 1 49 49 VAL C C 13 173.514 0.000 1 1 . . . A 78 VAL C . 18546 1 574 . 1 1 49 49 VAL CA C 13 59.098 0.072 7 1 . . . A 78 VAL CA . 18546 1 575 . 1 1 49 49 VAL CB C 13 36.157 0.134 5 1 . . . A 78 VAL CB . 18546 1 576 . 1 1 49 49 VAL CG1 C 13 24.251 0.066 16 2 . . . A 78 VAL CG1 . 18546 1 577 . 1 1 49 49 VAL CG2 C 13 19.777 0.056 10 2 . . . A 78 VAL CG2 . 18546 1 578 . 1 1 49 49 VAL N N 15 116.319 0.047 37 1 . . . A 78 VAL N . 18546 1 579 . 1 1 50 50 ILE H H 1 7.958 0.004 25 1 . . . A 79 ILE H . 18546 1 580 . 1 1 50 50 ILE HA H 1 5.606 0.005 17 1 . . . A 79 ILE HA . 18546 1 581 . 1 1 50 50 ILE HB H 1 1.482 0.015 14 1 . . . A 79 ILE HB . 18546 1 582 . 1 1 50 50 ILE HG21 H 1 0.886 0.007 19 1 . . . A 79 ILE HG21 . 18546 1 583 . 1 1 50 50 ILE HG22 H 1 0.886 0.007 19 1 . . . A 79 ILE HG22 . 18546 1 584 . 1 1 50 50 ILE HG23 H 1 0.886 0.007 19 1 . . . A 79 ILE HG23 . 18546 1 585 . 1 1 50 50 ILE HD11 H 1 0.776 0.005 20 1 . . . A 79 ILE HD11 . 18546 1 586 . 1 1 50 50 ILE HD12 H 1 0.776 0.005 20 1 . . . A 79 ILE HD12 . 18546 1 587 . 1 1 50 50 ILE HD13 H 1 0.776 0.005 20 1 . . . A 79 ILE HD13 . 18546 1 588 . 1 1 50 50 ILE C C 13 175.201 0.000 1 1 . . . A 79 ILE C . 18546 1 589 . 1 1 50 50 ILE CA C 13 58.729 0.086 7 1 . . . A 79 ILE CA . 18546 1 590 . 1 1 50 50 ILE CB C 13 41.638 0.071 6 1 . . . A 79 ILE CB . 18546 1 591 . 1 1 50 50 ILE CG1 C 13 28.388 0.000 1 1 . . . A 79 ILE CG1 . 18546 1 592 . 1 1 50 50 ILE CG2 C 13 17.974 0.056 13 1 . . . A 79 ILE CG2 . 18546 1 593 . 1 1 50 50 ILE CD1 C 13 14.141 0.051 13 1 . . . A 79 ILE CD1 . 18546 1 594 . 1 1 50 50 ILE N N 15 119.437 0.043 22 1 . . . A 79 ILE N . 18546 1 595 . 1 1 51 51 CYS H H 1 9.871 0.005 41 1 . . . A 80 CYS H . 18546 1 596 . 1 1 51 51 CYS HA H 1 4.329 0.006 9 1 . . . A 80 CYS HA . 18546 1 597 . 1 1 51 51 CYS HB2 H 1 2.337 0.010 8 2 . . . A 80 CYS HB2 . 18546 1 598 . 1 1 51 51 CYS HB3 H 1 2.849 0.005 8 2 . . . A 80 CYS HB3 . 18546 1 599 . 1 1 51 51 CYS C C 13 175.523 0.007 2 1 . . . A 80 CYS C . 18546 1 600 . 1 1 51 51 CYS CA C 13 58.955 0.058 7 1 . . . A 80 CYS CA . 18546 1 601 . 1 1 51 51 CYS CB C 13 30.331 0.093 6 1 . . . A 80 CYS CB . 18546 1 602 . 1 1 51 51 CYS N N 15 131.463 0.031 33 1 . . . A 80 CYS N . 18546 1 603 . 1 1 52 52 ARG H H 1 8.379 0.004 29 1 . . . A 81 ARG H . 18546 1 604 . 1 1 52 52 ARG HA H 1 4.062 0.009 13 1 . . . A 81 ARG HA . 18546 1 605 . 1 1 52 52 ARG HB2 H 1 1.685 0.060 2 2 . . . A 81 ARG HB2 . 18546 1 606 . 1 1 52 52 ARG HB3 H 1 1.683 0.078 2 2 . . . A 81 ARG HB3 . 18546 1 607 . 1 1 52 52 ARG HG2 H 1 1.597 0.012 11 2 . . . A 81 ARG HG2 . 18546 1 608 . 1 1 52 52 ARG HG3 H 1 1.597 0.012 11 2 . . . A 81 ARG HG3 . 18546 1 609 . 1 1 52 52 ARG HD2 H 1 3.038 0.009 12 2 . . . A 81 ARG HD2 . 18546 1 610 . 1 1 52 52 ARG HD3 H 1 3.038 0.009 12 2 . . . A 81 ARG HD3 . 18546 1 611 . 1 1 52 52 ARG C C 13 179.506 0.006 2 1 . . . A 81 ARG C . 18546 1 612 . 1 1 52 52 ARG CA C 13 59.459 0.112 8 1 . . . A 81 ARG CA . 18546 1 613 . 1 1 52 52 ARG CB C 13 30.654 0.050 6 1 . . . A 81 ARG CB . 18546 1 614 . 1 1 52 52 ARG CG C 13 28.483 0.099 3 1 . . . A 81 ARG CG . 18546 1 615 . 1 1 52 52 ARG CD C 13 43.536 0.053 5 1 . . . A 81 ARG CD . 18546 1 616 . 1 1 52 52 ARG N N 15 116.929 0.026 26 1 . . . A 81 ARG N . 18546 1 617 . 1 1 53 53 THR H H 1 8.225 0.004 33 1 . . . A 82 THR H . 18546 1 618 . 1 1 53 53 THR HA H 1 4.086 0.055 14 1 . . . A 82 THR HA . 18546 1 619 . 1 1 53 53 THR HB H 1 4.270 0.007 12 1 . . . A 82 THR HB . 18546 1 620 . 1 1 53 53 THR HG21 H 1 1.201 0.011 16 1 . . . A 82 THR HG21 . 18546 1 621 . 1 1 53 53 THR HG22 H 1 1.201 0.011 16 1 . . . A 82 THR HG22 . 18546 1 622 . 1 1 53 53 THR HG23 H 1 1.201 0.011 16 1 . . . A 82 THR HG23 . 18546 1 623 . 1 1 53 53 THR C C 13 176.334 0.001 2 1 . . . A 82 THR C . 18546 1 624 . 1 1 53 53 THR CA C 13 65.078 0.118 11 1 . . . A 82 THR CA . 18546 1 625 . 1 1 53 53 THR CB C 13 68.241 0.148 7 1 . . . A 82 THR CB . 18546 1 626 . 1 1 53 53 THR CG2 C 13 22.395 0.164 8 1 . . . A 82 THR CG2 . 18546 1 627 . 1 1 53 53 THR N N 15 113.442 0.036 30 1 . . . A 82 THR N . 18546 1 628 . 1 1 54 54 CYS H H 1 7.944 0.004 27 1 . . . A 83 CYS H . 18546 1 629 . 1 1 54 54 CYS HA H 1 3.959 0.010 9 1 . . . A 83 CYS HA . 18546 1 630 . 1 1 54 54 CYS HB2 H 1 2.720 0.008 10 2 . . . A 83 CYS HB2 . 18546 1 631 . 1 1 54 54 CYS HB3 H 1 3.022 0.012 12 2 . . . A 83 CYS HB3 . 18546 1 632 . 1 1 54 54 CYS C C 13 175.855 0.000 1 1 . . . A 83 CYS C . 18546 1 633 . 1 1 54 54 CYS CA C 13 63.216 0.082 8 1 . . . A 83 CYS CA . 18546 1 634 . 1 1 54 54 CYS CB C 13 30.673 0.052 8 1 . . . A 83 CYS CB . 18546 1 635 . 1 1 54 54 CYS N N 15 123.553 0.033 25 1 . . . A 83 CYS N . 18546 1 636 . 1 1 55 55 GLN H H 1 7.636 0.003 34 1 . . . A 84 GLN H . 18546 1 637 . 1 1 55 55 GLN HA H 1 4.259 0.014 16 1 . . . A 84 GLN HA . 18546 1 638 . 1 1 55 55 GLN HB2 H 1 2.013 0.010 6 2 . . . A 84 GLN HB2 . 18546 1 639 . 1 1 55 55 GLN HB3 H 1 2.013 0.010 6 2 . . . A 84 GLN HB3 . 18546 1 640 . 1 1 55 55 GLN HG2 H 1 2.295 0.011 5 2 . . . A 84 GLN HG2 . 18546 1 641 . 1 1 55 55 GLN HG3 H 1 2.495 0.007 10 2 . . . A 84 GLN HG3 . 18546 1 642 . 1 1 55 55 GLN HE21 H 1 7.615 0.006 6 2 . . . A 84 GLN HE21 . 18546 1 643 . 1 1 55 55 GLN HE22 H 1 6.951 0.001 8 2 . . . A 84 GLN HE22 . 18546 1 644 . 1 1 55 55 GLN C C 13 173.498 0.000 1 1 . . . A 84 GLN C . 18546 1 645 . 1 1 55 55 GLN CA C 13 55.986 0.065 9 1 . . . A 84 GLN CA . 18546 1 646 . 1 1 55 55 GLN CB C 13 28.492 0.053 2 1 . . . A 84 GLN CB . 18546 1 647 . 1 1 55 55 GLN CG C 13 34.539 0.075 7 1 . . . A 84 GLN CG . 18546 1 648 . 1 1 55 55 GLN N N 15 120.253 0.031 32 1 . . . A 84 GLN N . 18546 1 649 . 1 1 55 55 GLN NE2 N 15 113.019 0.178 13 1 . . . A 84 GLN NE2 . 18546 1 650 . 1 1 56 56 PRO HA H 1 4.437 0.007 9 1 . . . A 85 PRO HA . 18546 1 651 . 1 1 56 56 PRO HB2 H 1 2.303 0.002 6 2 . . . A 85 PRO HB2 . 18546 1 652 . 1 1 56 56 PRO HB3 H 1 1.861 0.004 5 2 . . . A 85 PRO HB3 . 18546 1 653 . 1 1 56 56 PRO HG2 H 1 1.977 0.011 10 2 . . . A 85 PRO HG2 . 18546 1 654 . 1 1 56 56 PRO HG3 H 1 1.977 0.011 10 2 . . . A 85 PRO HG3 . 18546 1 655 . 1 1 56 56 PRO HD2 H 1 3.661 0.008 7 2 . . . A 85 PRO HD2 . 18546 1 656 . 1 1 56 56 PRO HD3 H 1 3.484 0.014 8 2 . . . A 85 PRO HD3 . 18546 1 657 . 1 1 56 56 PRO C C 13 177.017 0.000 1 1 . . . A 85 PRO C . 18546 1 658 . 1 1 56 56 PRO CA C 13 63.720 0.087 6 1 . . . A 85 PRO CA . 18546 1 659 . 1 1 56 56 PRO CB C 13 32.068 0.021 5 1 . . . A 85 PRO CB . 18546 1 660 . 1 1 56 56 PRO CG C 13 27.569 0.029 5 1 . . . A 85 PRO CG . 18546 1 661 . 1 1 56 56 PRO CD C 13 50.540 0.015 5 1 . . . A 85 PRO CD . 18546 1 662 . 1 1 57 57 LYS H H 1 8.301 0.004 22 1 . . . A 86 LYS H . 18546 1 663 . 1 1 57 57 LYS HA H 1 4.289 0.005 11 1 . . . A 86 LYS HA . 18546 1 664 . 1 1 57 57 LYS HB2 H 1 1.746 0.001 2 2 . . . A 86 LYS HB2 . 18546 1 665 . 1 1 57 57 LYS HB3 H 1 1.815 0.001 3 2 . . . A 86 LYS HB3 . 18546 1 666 . 1 1 57 57 LYS HG2 H 1 1.410 0.019 9 2 . . . A 86 LYS HG2 . 18546 1 667 . 1 1 57 57 LYS HG3 H 1 1.410 0.019 9 2 . . . A 86 LYS HG3 . 18546 1 668 . 1 1 57 57 LYS HD2 H 1 1.670 0.014 9 2 . . . A 86 LYS HD2 . 18546 1 669 . 1 1 57 57 LYS HD3 H 1 1.670 0.014 9 2 . . . A 86 LYS HD3 . 18546 1 670 . 1 1 57 57 LYS HE2 H 1 2.991 0.012 3 2 . . . A 86 LYS HE2 . 18546 1 671 . 1 1 57 57 LYS HE3 H 1 2.991 0.012 3 2 . . . A 86 LYS HE3 . 18546 1 672 . 1 1 57 57 LYS C C 13 176.805 0.217 2 1 . . . A 86 LYS C . 18546 1 673 . 1 1 57 57 LYS CA C 13 56.349 0.025 6 1 . . . A 86 LYS CA . 18546 1 674 . 1 1 57 57 LYS CB C 13 32.765 0.242 7 1 . . . A 86 LYS CB . 18546 1 675 . 1 1 57 57 LYS CG C 13 24.711 0.026 3 1 . . . A 86 LYS CG . 18546 1 676 . 1 1 57 57 LYS CD C 13 28.907 0.147 8 1 . . . A 86 LYS CD . 18546 1 677 . 1 1 57 57 LYS N N 15 120.810 0.070 22 1 . . . A 86 LYS N . 18546 1 678 . 1 1 58 58 GLN H H 1 8.292 0.003 19 1 . . . A 87 GLN H . 18546 1 679 . 1 1 58 58 GLN HA H 1 4.316 0.001 2 1 . . . A 87 GLN HA . 18546 1 680 . 1 1 58 58 GLN HB2 H 1 1.974 0.002 4 2 . . . A 87 GLN HB2 . 18546 1 681 . 1 1 58 58 GLN HB3 H 1 2.067 0.004 4 2 . . . A 87 GLN HB3 . 18546 1 682 . 1 1 58 58 GLN HG2 H 1 2.311 0.000 2 2 . . . A 87 GLN HG2 . 18546 1 683 . 1 1 58 58 GLN HG3 H 1 2.311 0.000 2 2 . . . A 87 GLN HG3 . 18546 1 684 . 1 1 58 58 GLN C C 13 175.818 0.000 1 1 . . . A 87 GLN C . 18546 1 685 . 1 1 58 58 GLN CB C 13 29.577 0.025 7 1 . . . A 87 GLN CB . 18546 1 686 . 1 1 58 58 GLN N N 15 120.897 0.033 19 1 . . . A 87 GLN N . 18546 1 687 . 1 1 59 59 HIS H H 1 8.580 0.006 2 1 . . . A 88 HIS H . 18546 1 688 . 1 1 59 59 HIS HA H 1 4.639 0.009 3 1 . . . A 88 HIS HA . 18546 1 689 . 1 1 59 59 HIS HB2 H 1 3.205 0.002 2 2 . . . A 88 HIS HB2 . 18546 1 690 . 1 1 59 59 HIS HB3 H 1 3.205 0.002 2 2 . . . A 88 HIS HB3 . 18546 1 691 . 1 1 59 59 HIS C C 13 174.814 0.002 2 1 . . . A 88 HIS C . 18546 1 692 . 1 1 59 59 HIS CA C 13 56.225 0.034 5 1 . . . A 88 HIS CA . 18546 1 693 . 1 1 59 59 HIS CB C 13 29.756 0.091 4 1 . . . A 88 HIS CB . 18546 1 694 . 1 1 59 59 HIS N N 15 120.141 0.009 2 1 . . . A 88 HIS N . 18546 1 695 . 1 1 60 60 ASP H H 1 8.466 0.003 19 1 . . . A 89 ASP H . 18546 1 696 . 1 1 60 60 ASP HA H 1 4.645 0.007 12 1 . . . A 89 ASP HA . 18546 1 697 . 1 1 60 60 ASP HB2 H 1 2.711 0.007 9 2 . . . A 89 ASP HB2 . 18546 1 698 . 1 1 60 60 ASP HB3 H 1 2.711 0.007 9 2 . . . A 89 ASP HB3 . 18546 1 699 . 1 1 60 60 ASP C C 13 175.598 0.000 1 1 . . . A 89 ASP C . 18546 1 700 . 1 1 60 60 ASP CA C 13 54.450 0.079 9 1 . . . A 89 ASP CA . 18546 1 701 . 1 1 60 60 ASP CB C 13 40.900 0.112 5 1 . . . A 89 ASP CB . 18546 1 702 . 1 1 60 60 ASP N N 15 119.874 0.039 18 1 . . . A 89 ASP N . 18546 1 703 . 1 1 61 61 SER H H 1 7.882 0.007 28 1 . . . A 90 SER H . 18546 1 704 . 1 1 61 61 SER HA H 1 5.028 0.004 17 1 . . . A 90 SER HA . 18546 1 705 . 1 1 61 61 SER HB2 H 1 3.546 0.011 10 2 . . . A 90 SER HB2 . 18546 1 706 . 1 1 61 61 SER HB3 H 1 3.672 0.009 10 2 . . . A 90 SER HB3 . 18546 1 707 . 1 1 61 61 SER C C 13 172.226 0.008 2 1 . . . A 90 SER C . 18546 1 708 . 1 1 61 61 SER CA C 13 57.614 0.056 10 1 . . . A 90 SER CA . 18546 1 709 . 1 1 61 61 SER CB C 13 66.129 0.230 10 1 . . . A 90 SER CB . 18546 1 710 . 1 1 61 61 SER N N 15 115.190 0.032 26 1 . . . A 90 SER N . 18546 1 711 . 1 1 62 62 ILE H H 1 9.070 0.002 38 1 . . . A 91 ILE H . 18546 1 712 . 1 1 62 62 ILE HA H 1 4.133 0.008 14 1 . . . A 91 ILE HA . 18546 1 713 . 1 1 62 62 ILE HB H 1 0.750 0.015 14 1 . . . A 91 ILE HB . 18546 1 714 . 1 1 62 62 ILE HG12 H 1 1.017 0.004 11 2 . . . A 91 ILE HG12 . 18546 1 715 . 1 1 62 62 ILE HG13 H 1 0.654 0.002 6 2 . . . A 91 ILE HG13 . 18546 1 716 . 1 1 62 62 ILE HG21 H 1 0.272 0.002 19 1 . . . A 91 ILE HG21 . 18546 1 717 . 1 1 62 62 ILE HG22 H 1 0.272 0.002 19 1 . . . A 91 ILE HG22 . 18546 1 718 . 1 1 62 62 ILE HG23 H 1 0.272 0.002 19 1 . . . A 91 ILE HG23 . 18546 1 719 . 1 1 62 62 ILE HD11 H 1 0.243 0.003 27 1 . . . A 91 ILE HD11 . 18546 1 720 . 1 1 62 62 ILE HD12 H 1 0.243 0.003 27 1 . . . A 91 ILE HD12 . 18546 1 721 . 1 1 62 62 ILE HD13 H 1 0.243 0.003 27 1 . . . A 91 ILE HD13 . 18546 1 722 . 1 1 62 62 ILE C C 13 173.529 0.002 2 1 . . . A 91 ILE C . 18546 1 723 . 1 1 62 62 ILE CA C 13 60.612 0.074 9 1 . . . A 91 ILE CA . 18546 1 724 . 1 1 62 62 ILE CB C 13 41.798 0.061 7 1 . . . A 91 ILE CB . 18546 1 725 . 1 1 62 62 ILE CG1 C 13 27.448 0.069 6 1 . . . A 91 ILE CG1 . 18546 1 726 . 1 1 62 62 ILE CG2 C 13 17.542 0.033 15 1 . . . A 91 ILE CG2 . 18546 1 727 . 1 1 62 62 ILE CD1 C 13 13.862 0.052 24 1 . . . A 91 ILE CD1 . 18546 1 728 . 1 1 62 62 ILE N N 15 121.395 0.035 34 1 . . . A 91 ILE N . 18546 1 729 . 1 1 63 63 TRP H H 1 8.353 0.004 33 1 . . . A 92 TRP H . 18546 1 730 . 1 1 63 63 TRP HA H 1 4.761 0.006 8 1 . . . A 92 TRP HA . 18546 1 731 . 1 1 63 63 TRP HB2 H 1 2.979 0.007 7 2 . . . A 92 TRP HB2 . 18546 1 732 . 1 1 63 63 TRP HB3 H 1 3.276 0.006 7 2 . . . A 92 TRP HB3 . 18546 1 733 . 1 1 63 63 TRP HD1 H 1 7.103 0.010 7 1 . . . A 92 TRP HD1 . 18546 1 734 . 1 1 63 63 TRP HE1 H 1 9.790 0.006 16 1 . . . A 92 TRP HE1 . 18546 1 735 . 1 1 63 63 TRP HE3 H 1 7.516 0.010 2 1 . . . A 92 TRP HE3 . 18546 1 736 . 1 1 63 63 TRP HZ2 H 1 7.293 0.005 3 1 . . . A 92 TRP HZ2 . 18546 1 737 . 1 1 63 63 TRP HH2 H 1 7.006 0.016 4 1 . . . A 92 TRP HH2 . 18546 1 738 . 1 1 63 63 TRP C C 13 174.858 0.005 2 1 . . . A 92 TRP C . 18546 1 739 . 1 1 63 63 TRP CA C 13 57.295 0.047 8 1 . . . A 92 TRP CA . 18546 1 740 . 1 1 63 63 TRP CB C 13 29.226 0.150 6 1 . . . A 92 TRP CB . 18546 1 741 . 1 1 63 63 TRP N N 15 127.866 0.030 31 1 . . . A 92 TRP N . 18546 1 742 . 1 1 63 63 TRP NE1 N 15 128.882 0.019 12 1 . . . A 92 TRP NE1 . 18546 1 743 . 1 1 64 64 CYS H H 1 8.532 0.005 34 1 . . . A 93 CYS H . 18546 1 744 . 1 1 64 64 CYS HA H 1 4.504 0.007 12 1 . . . A 93 CYS HA . 18546 1 745 . 1 1 64 64 CYS HB2 H 1 2.656 0.006 10 2 . . . A 93 CYS HB2 . 18546 1 746 . 1 1 64 64 CYS HB3 H 1 3.392 0.007 12 2 . . . A 93 CYS HB3 . 18546 1 747 . 1 1 64 64 CYS C C 13 176.125 0.002 2 1 . . . A 93 CYS C . 18546 1 748 . 1 1 64 64 CYS CA C 13 59.507 0.118 8 1 . . . A 93 CYS CA . 18546 1 749 . 1 1 64 64 CYS CB C 13 30.286 0.052 5 1 . . . A 93 CYS CB . 18546 1 750 . 1 1 64 64 CYS N N 15 129.705 0.024 29 1 . . . A 93 CYS N . 18546 1 751 . 1 1 65 65 THR H H 1 8.468 0.003 22 1 . . . A 94 THR H . 18546 1 752 . 1 1 65 65 THR HA H 1 3.717 0.007 11 1 . . . A 94 THR HA . 18546 1 753 . 1 1 65 65 THR HB H 1 4.317 0.010 11 1 . . . A 94 THR HB . 18546 1 754 . 1 1 65 65 THR HG21 H 1 1.604 0.003 20 1 . . . A 94 THR HG21 . 18546 1 755 . 1 1 65 65 THR HG22 H 1 1.604 0.003 20 1 . . . A 94 THR HG22 . 18546 1 756 . 1 1 65 65 THR HG23 H 1 1.604 0.003 20 1 . . . A 94 THR HG23 . 18546 1 757 . 1 1 65 65 THR C C 13 174.319 0.007 2 1 . . . A 94 THR C . 18546 1 758 . 1 1 65 65 THR CA C 13 63.952 0.094 7 1 . . . A 94 THR CA . 18546 1 759 . 1 1 65 65 THR CB C 13 69.858 0.119 6 1 . . . A 94 THR CB . 18546 1 760 . 1 1 65 65 THR CG2 C 13 22.559 0.032 11 1 . . . A 94 THR CG2 . 18546 1 761 . 1 1 65 65 THR N N 15 119.648 0.025 21 1 . . . A 94 THR N . 18546 1 762 . 1 1 66 66 ALA H H 1 8.901 0.003 35 1 . . . A 95 ALA H . 18546 1 763 . 1 1 66 66 ALA HA H 1 4.552 0.005 9 1 . . . A 95 ALA HA . 18546 1 764 . 1 1 66 66 ALA HB1 H 1 1.483 0.006 22 1 . . . A 95 ALA HB1 . 18546 1 765 . 1 1 66 66 ALA HB2 H 1 1.483 0.006 22 1 . . . A 95 ALA HB2 . 18546 1 766 . 1 1 66 66 ALA HB3 H 1 1.483 0.006 22 1 . . . A 95 ALA HB3 . 18546 1 767 . 1 1 66 66 ALA C C 13 177.392 0.007 2 1 . . . A 95 ALA C . 18546 1 768 . 1 1 66 66 ALA CA C 13 54.072 0.075 5 1 . . . A 95 ALA CA . 18546 1 769 . 1 1 66 66 ALA CB C 13 21.007 0.054 16 1 . . . A 95 ALA CB . 18546 1 770 . 1 1 66 66 ALA N N 15 127.385 0.018 31 1 . . . A 95 ALA N . 18546 1 771 . 1 1 67 67 CYS H H 1 8.289 0.002 25 1 . . . A 96 CYS H . 18546 1 772 . 1 1 67 67 CYS HA H 1 4.608 0.008 10 1 . . . A 96 CYS HA . 18546 1 773 . 1 1 67 67 CYS HB2 H 1 2.538 0.007 8 2 . . . A 96 CYS HB2 . 18546 1 774 . 1 1 67 67 CYS HB3 H 1 3.008 0.014 7 2 . . . A 96 CYS HB3 . 18546 1 775 . 1 1 67 67 CYS C C 13 175.548 0.005 2 1 . . . A 96 CYS C . 18546 1 776 . 1 1 67 67 CYS CA C 13 58.619 0.047 7 1 . . . A 96 CYS CA . 18546 1 777 . 1 1 67 67 CYS CB C 13 30.170 0.027 8 1 . . . A 96 CYS CB . 18546 1 778 . 1 1 67 67 CYS N N 15 118.359 0.017 22 1 . . . A 96 CYS N . 18546 1 779 . 1 1 68 68 GLN H H 1 7.409 0.004 35 1 . . . A 97 GLN H . 18546 1 780 . 1 1 68 68 GLN HA H 1 2.951 0.005 10 1 . . . A 97 GLN HA . 18546 1 781 . 1 1 68 68 GLN HB2 H 1 2.216 0.008 7 2 . . . A 97 GLN HB2 . 18546 1 782 . 1 1 68 68 GLN HB3 H 1 2.216 0.008 7 2 . . . A 97 GLN HB3 . 18546 1 783 . 1 1 68 68 GLN HG2 H 1 1.999 0.007 10 2 . . . A 97 GLN HG2 . 18546 1 784 . 1 1 68 68 GLN HG3 H 1 1.999 0.007 10 2 . . . A 97 GLN HG3 . 18546 1 785 . 1 1 68 68 GLN C C 13 174.245 0.001 2 1 . . . A 97 GLN C . 18546 1 786 . 1 1 68 68 GLN CA C 13 56.270 0.095 7 1 . . . A 97 GLN CA . 18546 1 787 . 1 1 68 68 GLN CB C 13 24.592 0.037 4 1 . . . A 97 GLN CB . 18546 1 788 . 1 1 68 68 GLN CG C 13 34.040 0.039 5 1 . . . A 97 GLN CG . 18546 1 789 . 1 1 68 68 GLN N N 15 117.954 0.033 31 1 . . . A 97 GLN N . 18546 1 790 . 1 1 69 69 GLN H H 1 6.621 0.003 36 1 . . . A 98 GLN H . 18546 1 791 . 1 1 69 69 GLN HA H 1 4.516 0.007 11 1 . . . A 98 GLN HA . 18546 1 792 . 1 1 69 69 GLN HB2 H 1 1.914 0.003 6 2 . . . A 98 GLN HB2 . 18546 1 793 . 1 1 69 69 GLN HB3 H 1 1.914 0.003 6 2 . . . A 98 GLN HB3 . 18546 1 794 . 1 1 69 69 GLN HG2 H 1 2.217 0.001 3 2 . . . A 98 GLN HG2 . 18546 1 795 . 1 1 69 69 GLN HG3 H 1 2.301 0.001 2 2 . . . A 98 GLN HG3 . 18546 1 796 . 1 1 69 69 GLN C C 13 174.748 0.005 2 1 . . . A 98 GLN C . 18546 1 797 . 1 1 69 69 GLN CA C 13 53.928 0.082 8 1 . . . A 98 GLN CA . 18546 1 798 . 1 1 69 69 GLN CB C 13 32.250 0.175 4 1 . . . A 98 GLN CB . 18546 1 799 . 1 1 69 69 GLN CG C 13 33.703 0.043 4 1 . . . A 98 GLN CG . 18546 1 800 . 1 1 69 69 GLN N N 15 114.119 0.023 29 1 . . . A 98 GLN N . 18546 1 801 . 1 1 70 70 THR H H 1 8.827 0.004 27 1 . . . A 99 THR H . 18546 1 802 . 1 1 70 70 THR HA H 1 4.698 0.005 10 1 . . . A 99 THR HA . 18546 1 803 . 1 1 70 70 THR HB H 1 4.083 0.015 9 1 . . . A 99 THR HB . 18546 1 804 . 1 1 70 70 THR HG21 H 1 1.186 0.010 20 1 . . . A 99 THR HG21 . 18546 1 805 . 1 1 70 70 THR HG22 H 1 1.186 0.010 20 1 . . . A 99 THR HG22 . 18546 1 806 . 1 1 70 70 THR HG23 H 1 1.186 0.010 20 1 . . . A 99 THR HG23 . 18546 1 807 . 1 1 70 70 THR C C 13 174.414 0.000 1 1 . . . A 99 THR C . 18546 1 808 . 1 1 70 70 THR CA C 13 63.340 0.118 6 1 . . . A 99 THR CA . 18546 1 809 . 1 1 70 70 THR CB C 13 68.617 0.126 6 1 . . . A 99 THR CB . 18546 1 810 . 1 1 70 70 THR CG2 C 13 22.831 0.052 8 1 . . . A 99 THR CG2 . 18546 1 811 . 1 1 70 70 THR N N 15 119.930 0.023 25 1 . . . A 99 THR N . 18546 1 812 . 1 1 71 71 LYS H H 1 9.043 0.007 30 1 . . . A 100 LYS H . 18546 1 813 . 1 1 71 71 LYS HA H 1 4.856 0.008 8 1 . . . A 100 LYS HA . 18546 1 814 . 1 1 71 71 LYS HB2 H 1 1.867 0.006 10 2 . . . A 100 LYS HB2 . 18546 1 815 . 1 1 71 71 LYS HB3 H 1 1.867 0.006 10 2 . . . A 100 LYS HB3 . 18546 1 816 . 1 1 71 71 LYS HG2 H 1 1.258 0.007 10 2 . . . A 100 LYS HG2 . 18546 1 817 . 1 1 71 71 LYS HG3 H 1 1.258 0.007 10 2 . . . A 100 LYS HG3 . 18546 1 818 . 1 1 71 71 LYS HD2 H 1 1.472 0.000 1 2 . . . A 100 LYS HD2 . 18546 1 819 . 1 1 71 71 LYS HD3 H 1 1.472 0.000 1 2 . . . A 100 LYS HD3 . 18546 1 820 . 1 1 71 71 LYS HE2 H 1 2.925 0.006 2 2 . . . A 100 LYS HE2 . 18546 1 821 . 1 1 71 71 LYS HE3 H 1 2.925 0.006 2 2 . . . A 100 LYS HE3 . 18546 1 822 . 1 1 71 71 LYS C C 13 174.940 0.001 2 1 . . . A 100 LYS C . 18546 1 823 . 1 1 71 71 LYS CA C 13 54.614 0.069 6 1 . . . A 100 LYS CA . 18546 1 824 . 1 1 71 71 LYS CB C 13 37.981 0.060 7 1 . . . A 100 LYS CB . 18546 1 825 . 1 1 71 71 LYS CG C 13 26.190 0.157 3 1 . . . A 100 LYS CG . 18546 1 826 . 1 1 71 71 LYS CD C 13 30.198 0.000 1 1 . . . A 100 LYS CD . 18546 1 827 . 1 1 71 71 LYS CE C 13 42.503 0.000 1 1 . . . A 100 LYS CE . 18546 1 828 . 1 1 71 71 LYS N N 15 127.319 0.022 26 1 . . . A 100 LYS N . 18546 1 829 . 1 1 72 72 GLY H H 1 8.707 0.005 36 1 . . . A 101 GLY H . 18546 1 830 . 1 1 72 72 GLY HA2 H 1 4.339 0.007 12 2 . . . A 101 GLY HA2 . 18546 1 831 . 1 1 72 72 GLY HA3 H 1 3.960 0.013 9 2 . . . A 101 GLY HA3 . 18546 1 832 . 1 1 72 72 GLY C C 13 175.463 0.002 2 1 . . . A 101 GLY C . 18546 1 833 . 1 1 72 72 GLY CA C 13 45.506 0.086 9 1 . . . A 101 GLY CA . 18546 1 834 . 1 1 72 72 GLY N N 15 107.051 0.033 33 1 . . . A 101 GLY N . 18546 1 835 . 1 1 73 73 ILE H H 1 7.940 0.003 22 1 . . . A 102 ILE H . 18546 1 836 . 1 1 73 73 ILE HA H 1 3.858 0.009 21 1 . . . A 102 ILE HA . 18546 1 837 . 1 1 73 73 ILE HB H 1 1.638 0.006 17 1 . . . A 102 ILE HB . 18546 1 838 . 1 1 73 73 ILE HG12 H 1 1.406 0.003 13 2 . . . A 102 ILE HG12 . 18546 1 839 . 1 1 73 73 ILE HG13 H 1 1.137 0.008 12 2 . . . A 102 ILE HG13 . 18546 1 840 . 1 1 73 73 ILE HG21 H 1 0.902 0.008 18 1 . . . A 102 ILE HG21 . 18546 1 841 . 1 1 73 73 ILE HG22 H 1 0.902 0.008 18 1 . . . A 102 ILE HG22 . 18546 1 842 . 1 1 73 73 ILE HG23 H 1 0.902 0.008 18 1 . . . A 102 ILE HG23 . 18546 1 843 . 1 1 73 73 ILE HD11 H 1 0.838 0.004 20 1 . . . A 102 ILE HD11 . 18546 1 844 . 1 1 73 73 ILE HD12 H 1 0.838 0.004 20 1 . . . A 102 ILE HD12 . 18546 1 845 . 1 1 73 73 ILE HD13 H 1 0.838 0.004 20 1 . . . A 102 ILE HD13 . 18546 1 846 . 1 1 73 73 ILE C C 13 176.319 0.006 2 1 . . . A 102 ILE C . 18546 1 847 . 1 1 73 73 ILE CA C 13 64.898 0.089 17 1 . . . A 102 ILE CA . 18546 1 848 . 1 1 73 73 ILE CB C 13 38.611 0.093 8 1 . . . A 102 ILE CB . 18546 1 849 . 1 1 73 73 ILE CG1 C 13 28.161 0.019 7 1 . . . A 102 ILE CG1 . 18546 1 850 . 1 1 73 73 ILE CG2 C 13 17.265 0.063 12 1 . . . A 102 ILE CG2 . 18546 1 851 . 1 1 73 73 ILE CD1 C 13 14.170 0.035 15 1 . . . A 102 ILE CD1 . 18546 1 852 . 1 1 73 73 ILE N N 15 119.662 0.039 20 1 . . . A 102 ILE N . 18546 1 853 . 1 1 74 74 ASN H H 1 8.615 0.003 39 1 . . . A 103 ASN H . 18546 1 854 . 1 1 74 74 ASN HA H 1 4.694 0.005 6 1 . . . A 103 ASN HA . 18546 1 855 . 1 1 74 74 ASN HB2 H 1 2.855 0.010 11 2 . . . A 103 ASN HB2 . 18546 1 856 . 1 1 74 74 ASN HB3 H 1 2.855 0.010 11 2 . . . A 103 ASN HB3 . 18546 1 857 . 1 1 74 74 ASN HD21 H 1 7.683 0.005 7 2 . . . A 103 ASN HD21 . 18546 1 858 . 1 1 74 74 ASN HD22 H 1 7.019 0.003 7 2 . . . A 103 ASN HD22 . 18546 1 859 . 1 1 74 74 ASN C C 13 176.255 0.000 1 1 . . . A 103 ASN C . 18546 1 860 . 1 1 74 74 ASN CA C 13 54.772 0.043 6 1 . . . A 103 ASN CA . 18546 1 861 . 1 1 74 74 ASN CB C 13 37.523 0.085 7 1 . . . A 103 ASN CB . 18546 1 862 . 1 1 74 74 ASN N N 15 115.436 0.026 34 1 . . . A 103 ASN N . 18546 1 863 . 1 1 74 74 ASN ND2 N 15 113.125 0.034 4 1 . . . A 103 ASN ND2 . 18546 1 864 . 1 1 75 75 GLU H H 1 8.326 0.006 24 1 . . . A 104 GLU H . 18546 1 865 . 1 1 75 75 GLU HA H 1 4.270 0.006 8 1 . . . A 104 GLU HA . 18546 1 866 . 1 1 75 75 GLU HB2 H 1 2.148 0.006 10 2 . . . A 104 GLU HB2 . 18546 1 867 . 1 1 75 75 GLU HB3 H 1 2.148 0.006 10 2 . . . A 104 GLU HB3 . 18546 1 868 . 1 1 75 75 GLU HG2 H 1 2.262 0.002 7 2 . . . A 104 GLU HG2 . 18546 1 869 . 1 1 75 75 GLU HG3 H 1 2.146 0.001 4 2 . . . A 104 GLU HG3 . 18546 1 870 . 1 1 75 75 GLU C C 13 173.702 0.000 1 1 . . . A 104 GLU C . 18546 1 871 . 1 1 75 75 GLU CA C 13 56.529 0.143 5 1 . . . A 104 GLU CA . 18546 1 872 . 1 1 75 75 GLU CB C 13 28.544 0.171 4 1 . . . A 104 GLU CB . 18546 1 873 . 1 1 75 75 GLU CG C 13 37.408 0.093 9 1 . . . A 104 GLU CG . 18546 1 874 . 1 1 75 75 GLU N N 15 118.369 0.043 21 1 . . . A 104 GLU N . 18546 1 875 . 1 1 76 76 PHE H H 1 7.948 0.003 21 1 . . . A 105 PHE H . 18546 1 876 . 1 1 76 76 PHE HA H 1 4.824 0.007 16 1 . . . A 105 PHE HA . 18546 1 877 . 1 1 76 76 PHE HB2 H 1 2.762 0.005 9 2 . . . A 105 PHE HB2 . 18546 1 878 . 1 1 76 76 PHE HB3 H 1 2.951 0.021 9 2 . . . A 105 PHE HB3 . 18546 1 879 . 1 1 76 76 PHE HD1 H 1 7.122 0.015 8 3 . . . A 105 PHE HD1 . 18546 1 880 . 1 1 76 76 PHE HD2 H 1 7.122 0.015 8 3 . . . A 105 PHE HD2 . 18546 1 881 . 1 1 76 76 PHE HE1 H 1 6.997 0.012 12 3 . . . A 105 PHE HE1 . 18546 1 882 . 1 1 76 76 PHE HE2 H 1 6.997 0.012 12 3 . . . A 105 PHE HE2 . 18546 1 883 . 1 1 76 76 PHE C C 13 175.671 0.000 1 1 . . . A 105 PHE C . 18546 1 884 . 1 1 76 76 PHE CA C 13 55.853 0.057 10 1 . . . A 105 PHE CA . 18546 1 885 . 1 1 76 76 PHE CB C 13 41.970 0.145 9 1 . . . A 105 PHE CB . 18546 1 886 . 1 1 76 76 PHE N N 15 119.203 0.031 20 1 . . . A 105 PHE N . 18546 1 887 . 1 1 77 77 SER H H 1 9.732 0.005 34 1 . . . A 106 SER H . 18546 1 888 . 1 1 77 77 SER HA H 1 4.417 0.005 12 1 . . . A 106 SER HA . 18546 1 889 . 1 1 77 77 SER HB2 H 1 4.265 0.011 12 2 . . . A 106 SER HB2 . 18546 1 890 . 1 1 77 77 SER HB3 H 1 4.037 0.010 9 2 . . . A 106 SER HB3 . 18546 1 891 . 1 1 77 77 SER C C 13 175.332 0.006 2 1 . . . A 106 SER C . 18546 1 892 . 1 1 77 77 SER CA C 13 57.556 0.036 8 1 . . . A 106 SER CA . 18546 1 893 . 1 1 77 77 SER CB C 13 64.035 0.171 9 1 . . . A 106 SER CB . 18546 1 894 . 1 1 77 77 SER N N 15 120.429 0.027 31 1 . . . A 106 SER N . 18546 1 895 . 1 1 78 78 LYS H H 1 8.962 0.003 28 1 . . . A 107 LYS H . 18546 1 896 . 1 1 78 78 LYS HA H 1 3.705 0.006 18 1 . . . A 107 LYS HA . 18546 1 897 . 1 1 78 78 LYS HB2 H 1 1.896 0.006 11 2 . . . A 107 LYS HB2 . 18546 1 898 . 1 1 78 78 LYS HB3 H 1 1.896 0.006 11 2 . . . A 107 LYS HB3 . 18546 1 899 . 1 1 78 78 LYS HG2 H 1 1.463 0.006 8 2 . . . A 107 LYS HG2 . 18546 1 900 . 1 1 78 78 LYS HG3 H 1 1.604 0.005 9 2 . . . A 107 LYS HG3 . 18546 1 901 . 1 1 78 78 LYS HD2 H 1 1.752 0.007 3 2 . . . A 107 LYS HD2 . 18546 1 902 . 1 1 78 78 LYS HD3 H 1 1.752 0.007 3 2 . . . A 107 LYS HD3 . 18546 1 903 . 1 1 78 78 LYS HE2 H 1 3.022 0.013 2 2 . . . A 107 LYS HE2 . 18546 1 904 . 1 1 78 78 LYS HE3 H 1 3.022 0.013 2 2 . . . A 107 LYS HE3 . 18546 1 905 . 1 1 78 78 LYS C C 13 178.875 0.013 2 1 . . . A 107 LYS C . 18546 1 906 . 1 1 78 78 LYS CA C 13 60.786 0.069 15 1 . . . A 107 LYS CA . 18546 1 907 . 1 1 78 78 LYS CB C 13 31.983 0.060 6 1 . . . A 107 LYS CB . 18546 1 908 . 1 1 78 78 LYS CG C 13 25.511 0.069 6 1 . . . A 107 LYS CG . 18546 1 909 . 1 1 78 78 LYS CD C 13 28.895 0.000 1 1 . . . A 107 LYS CD . 18546 1 910 . 1 1 78 78 LYS N N 15 122.447 0.029 24 1 . . . A 107 LYS N . 18546 1 911 . 1 1 79 79 ALA H H 1 8.376 0.016 27 1 . . . A 108 ALA H . 18546 1 912 . 1 1 79 79 ALA HA H 1 4.200 0.008 12 1 . . . A 108 ALA HA . 18546 1 913 . 1 1 79 79 ALA HB1 H 1 1.459 0.008 13 1 . . . A 108 ALA HB1 . 18546 1 914 . 1 1 79 79 ALA HB2 H 1 1.459 0.008 13 1 . . . A 108 ALA HB2 . 18546 1 915 . 1 1 79 79 ALA HB3 H 1 1.459 0.008 13 1 . . . A 108 ALA HB3 . 18546 1 916 . 1 1 79 79 ALA C C 13 180.550 0.013 2 1 . . . A 108 ALA C . 18546 1 917 . 1 1 79 79 ALA CA C 13 54.590 0.078 9 1 . . . A 108 ALA CA . 18546 1 918 . 1 1 79 79 ALA CB C 13 18.727 0.070 9 1 . . . A 108 ALA CB . 18546 1 919 . 1 1 79 79 ALA N N 15 118.640 0.060 26 1 . . . A 108 ALA N . 18546 1 920 . 1 1 80 80 GLN H H 1 7.688 0.003 26 1 . . . A 109 GLN H . 18546 1 921 . 1 1 80 80 GLN HA H 1 4.179 0.010 10 1 . . . A 109 GLN HA . 18546 1 922 . 1 1 80 80 GLN HB2 H 1 2.264 0.011 6 2 . . . A 109 GLN HB2 . 18546 1 923 . 1 1 80 80 GLN HB3 H 1 2.629 0.008 9 2 . . . A 109 GLN HB3 . 18546 1 924 . 1 1 80 80 GLN HG2 H 1 2.275 0.004 5 2 . . . A 109 GLN HG2 . 18546 1 925 . 1 1 80 80 GLN HG3 H 1 2.948 0.004 6 2 . . . A 109 GLN HG3 . 18546 1 926 . 1 1 80 80 GLN HE21 H 1 7.195 0.000 1 2 . . . A 109 GLN HE21 . 18546 1 927 . 1 1 80 80 GLN HE22 H 1 6.835 0.000 1 2 . . . A 109 GLN HE22 . 18546 1 928 . 1 1 80 80 GLN C C 13 176.421 0.003 2 1 . . . A 109 GLN C . 18546 1 929 . 1 1 80 80 GLN CA C 13 56.524 0.101 7 1 . . . A 109 GLN CA . 18546 1 930 . 1 1 80 80 GLN CB C 13 29.465 0.049 5 1 . . . A 109 GLN CB . 18546 1 931 . 1 1 80 80 GLN CG C 13 33.979 0.075 6 1 . . . A 109 GLN CG . 18546 1 932 . 1 1 80 80 GLN N N 15 115.772 0.057 25 1 . . . A 109 GLN N . 18546 1 933 . 1 1 80 80 GLN NE2 N 15 110.950 0.001 2 1 . . . A 109 GLN NE2 . 18546 1 934 . 1 1 81 81 ARG H H 1 7.444 0.002 34 1 . . . A 110 ARG H . 18546 1 935 . 1 1 81 81 ARG HA H 1 3.663 0.011 17 1 . . . A 110 ARG HA . 18546 1 936 . 1 1 81 81 ARG HB2 H 1 1.544 0.008 10 2 . . . A 110 ARG HB2 . 18546 1 937 . 1 1 81 81 ARG HB3 H 1 1.544 0.008 10 2 . . . A 110 ARG HB3 . 18546 1 938 . 1 1 81 81 ARG HG2 H 1 1.300 0.008 9 2 . . . A 110 ARG HG2 . 18546 1 939 . 1 1 81 81 ARG HG3 H 1 1.921 0.005 8 2 . . . A 110 ARG HG3 . 18546 1 940 . 1 1 81 81 ARG HD2 H 1 3.009 0.012 8 2 . . . A 110 ARG HD2 . 18546 1 941 . 1 1 81 81 ARG HD3 H 1 3.131 0.005 9 2 . . . A 110 ARG HD3 . 18546 1 942 . 1 1 81 81 ARG HE H 1 6.335 0.003 8 1 . . . A 110 ARG HE . 18546 1 943 . 1 1 81 81 ARG C C 13 176.682 0.025 2 1 . . . A 110 ARG C . 18546 1 944 . 1 1 81 81 ARG CA C 13 58.561 0.063 13 1 . . . A 110 ARG CA . 18546 1 945 . 1 1 81 81 ARG CB C 13 30.053 0.088 3 1 . . . A 110 ARG CB . 18546 1 946 . 1 1 81 81 ARG CG C 13 27.485 0.135 3 1 . . . A 110 ARG CG . 18546 1 947 . 1 1 81 81 ARG CD C 13 44.252 0.035 5 1 . . . A 110 ARG CD . 18546 1 948 . 1 1 81 81 ARG N N 15 114.451 0.033 33 1 . . . A 110 ARG N . 18546 1 949 . 1 1 81 81 ARG NE N 15 84.169 0.040 8 1 . . . A 110 ARG NE . 18546 1 950 . 1 1 82 82 HIS H H 1 7.677 0.003 29 1 . . . A 111 HIS H . 18546 1 951 . 1 1 82 82 HIS HA H 1 4.858 0.007 10 1 . . . A 111 HIS HA . 18546 1 952 . 1 1 82 82 HIS HB2 H 1 2.943 0.008 11 2 . . . A 111 HIS HB2 . 18546 1 953 . 1 1 82 82 HIS HB3 H 1 3.444 0.010 11 2 . . . A 111 HIS HB3 . 18546 1 954 . 1 1 82 82 HIS C C 13 174.954 0.003 2 1 . . . A 111 HIS C . 18546 1 955 . 1 1 82 82 HIS CA C 13 54.917 0.050 8 1 . . . A 111 HIS CA . 18546 1 956 . 1 1 82 82 HIS CB C 13 29.938 0.063 9 1 . . . A 111 HIS CB . 18546 1 957 . 1 1 82 82 HIS N N 15 113.143 0.045 29 1 . . . A 111 HIS N . 18546 1 958 . 1 1 83 83 VAL H H 1 6.815 0.004 34 1 . . . A 112 VAL H . 18546 1 959 . 1 1 83 83 VAL HA H 1 4.585 0.007 13 1 . . . A 112 VAL HA . 18546 1 960 . 1 1 83 83 VAL HB H 1 2.406 0.007 12 1 . . . A 112 VAL HB . 18546 1 961 . 1 1 83 83 VAL HG11 H 1 0.982 0.010 18 2 . . . A 112 VAL HG11 . 18546 1 962 . 1 1 83 83 VAL HG12 H 1 0.982 0.010 18 2 . . . A 112 VAL HG12 . 18546 1 963 . 1 1 83 83 VAL HG13 H 1 0.982 0.010 18 2 . . . A 112 VAL HG13 . 18546 1 964 . 1 1 83 83 VAL HG21 H 1 0.843 0.012 23 2 . . . A 112 VAL HG21 . 18546 1 965 . 1 1 83 83 VAL HG22 H 1 0.843 0.012 23 2 . . . A 112 VAL HG22 . 18546 1 966 . 1 1 83 83 VAL HG23 H 1 0.843 0.012 23 2 . . . A 112 VAL HG23 . 18546 1 967 . 1 1 83 83 VAL C C 13 175.763 0.003 2 1 . . . A 112 VAL C . 18546 1 968 . 1 1 83 83 VAL CA C 13 60.236 0.097 9 1 . . . A 112 VAL CA . 18546 1 969 . 1 1 83 83 VAL CB C 13 33.173 0.161 6 1 . . . A 112 VAL CB . 18546 1 970 . 1 1 83 83 VAL CG1 C 13 21.448 0.029 8 2 . . . A 112 VAL CG1 . 18546 1 971 . 1 1 83 83 VAL CG2 C 13 17.830 0.081 9 2 . . . A 112 VAL CG2 . 18546 1 972 . 1 1 83 83 VAL N N 15 112.488 0.037 31 1 . . . A 112 VAL N . 18546 1 973 . 1 1 84 84 LEU H H 1 8.345 0.003 24 1 . . . A 113 LEU H . 18546 1 974 . 1 1 84 84 LEU HA H 1 4.127 0.006 17 1 . . . A 113 LEU HA . 18546 1 975 . 1 1 84 84 LEU HB2 H 1 1.585 0.006 7 2 . . . A 113 LEU HB2 . 18546 1 976 . 1 1 84 84 LEU HB3 H 1 1.660 0.012 8 2 . . . A 113 LEU HB3 . 18546 1 977 . 1 1 84 84 LEU HD11 H 1 0.906 0.013 5 2 . . . A 113 LEU HD11 . 18546 1 978 . 1 1 84 84 LEU HD12 H 1 0.906 0.013 5 2 . . . A 113 LEU HD12 . 18546 1 979 . 1 1 84 84 LEU HD13 H 1 0.906 0.013 5 2 . . . A 113 LEU HD13 . 18546 1 980 . 1 1 84 84 LEU HD21 H 1 0.883 0.005 3 2 . . . A 113 LEU HD21 . 18546 1 981 . 1 1 84 84 LEU HD22 H 1 0.883 0.005 3 2 . . . A 113 LEU HD22 . 18546 1 982 . 1 1 84 84 LEU HD23 H 1 0.883 0.005 3 2 . . . A 113 LEU HD23 . 18546 1 983 . 1 1 84 84 LEU C C 13 177.034 0.000 1 1 . . . A 113 LEU C . 18546 1 984 . 1 1 84 84 LEU CA C 13 57.140 0.082 11 1 . . . A 113 LEU CA . 18546 1 985 . 1 1 84 84 LEU CB C 13 42.074 0.052 10 1 . . . A 113 LEU CB . 18546 1 986 . 1 1 84 84 LEU CG C 13 26.876 0.000 1 1 . . . A 113 LEU CG . 18546 1 987 . 1 1 84 84 LEU CD1 C 13 24.479 0.026 2 2 . . . A 113 LEU CD1 . 18546 1 988 . 1 1 84 84 LEU CD2 C 13 23.959 0.021 3 2 . . . A 113 LEU CD2 . 18546 1 989 . 1 1 84 84 LEU N N 15 120.741 0.032 23 1 . . . A 113 LEU N . 18546 1 990 . 1 1 85 85 ASP H H 1 8.452 0.004 25 1 . . . A 114 ASP H . 18546 1 991 . 1 1 85 85 ASP HA H 1 5.133 0.005 20 1 . . . A 114 ASP HA . 18546 1 992 . 1 1 85 85 ASP HB2 H 1 2.636 0.004 4 2 . . . A 114 ASP HB2 . 18546 1 993 . 1 1 85 85 ASP HB3 H 1 2.592 0.006 5 2 . . . A 114 ASP HB3 . 18546 1 994 . 1 1 85 85 ASP C C 13 171.591 0.000 1 1 . . . A 114 ASP C . 18546 1 995 . 1 1 85 85 ASP CA C 13 51.534 0.053 12 1 . . . A 114 ASP CA . 18546 1 996 . 1 1 85 85 ASP CB C 13 40.592 0.061 6 1 . . . A 114 ASP CB . 18546 1 997 . 1 1 85 85 ASP N N 15 116.896 0.024 25 1 . . . A 114 ASP N . 18546 1 998 . 1 1 86 86 PRO HA H 1 4.398 0.004 11 1 . . . A 115 PRO HA . 18546 1 999 . 1 1 86 86 PRO HB2 H 1 1.741 0.010 10 2 . . . A 115 PRO HB2 . 18546 1 1000 . 1 1 86 86 PRO HB3 H 1 2.432 0.006 11 2 . . . A 115 PRO HB3 . 18546 1 1001 . 1 1 86 86 PRO HG2 H 1 2.128 0.005 11 2 . . . A 115 PRO HG2 . 18546 1 1002 . 1 1 86 86 PRO HG3 H 1 1.899 0.003 11 2 . . . A 115 PRO HG3 . 18546 1 1003 . 1 1 86 86 PRO HD2 H 1 3.615 0.005 12 2 . . . A 115 PRO HD2 . 18546 1 1004 . 1 1 86 86 PRO HD3 H 1 3.712 0.005 10 2 . . . A 115 PRO HD3 . 18546 1 1005 . 1 1 86 86 PRO C C 13 177.495 0.000 1 1 . . . A 115 PRO C . 18546 1 1006 . 1 1 86 86 PRO CA C 13 63.956 0.095 7 1 . . . A 115 PRO CA . 18546 1 1007 . 1 1 86 86 PRO CB C 13 33.792 0.058 9 1 . . . A 115 PRO CB . 18546 1 1008 . 1 1 86 86 PRO CG C 13 27.551 0.042 12 1 . . . A 115 PRO CG . 18546 1 1009 . 1 1 86 86 PRO CD C 13 50.919 0.065 13 1 . . . A 115 PRO CD . 18546 1 1010 . 1 1 87 87 ARG H H 1 8.537 0.002 34 1 . . . A 116 ARG H . 18546 1 1011 . 1 1 87 87 ARG HA H 1 5.977 0.006 22 1 . . . A 116 ARG HA . 18546 1 1012 . 1 1 87 87 ARG HB2 H 1 1.399 0.003 8 2 . . . A 116 ARG HB2 . 18546 1 1013 . 1 1 87 87 ARG HB3 H 1 1.533 0.018 10 2 . . . A 116 ARG HB3 . 18546 1 1014 . 1 1 87 87 ARG HG2 H 1 1.778 0.011 3 2 . . . A 116 ARG HG2 . 18546 1 1015 . 1 1 87 87 ARG HG3 H 1 1.778 0.011 3 2 . . . A 116 ARG HG3 . 18546 1 1016 . 1 1 87 87 ARG HD2 H 1 3.039 0.006 9 2 . . . A 116 ARG HD2 . 18546 1 1017 . 1 1 87 87 ARG HD3 H 1 3.219 0.003 12 2 . . . A 116 ARG HD3 . 18546 1 1018 . 1 1 87 87 ARG HE H 1 7.344 0.002 8 1 . . . A 116 ARG HE . 18546 1 1019 . 1 1 87 87 ARG C C 13 175.006 0.003 2 1 . . . A 116 ARG C . 18546 1 1020 . 1 1 87 87 ARG CA C 13 53.905 0.055 13 1 . . . A 116 ARG CA . 18546 1 1021 . 1 1 87 87 ARG CB C 13 34.794 0.076 7 1 . . . A 116 ARG CB . 18546 1 1022 . 1 1 87 87 ARG CG C 13 27.690 0.132 3 1 . . . A 116 ARG CG . 18546 1 1023 . 1 1 87 87 ARG CD C 13 43.956 0.046 9 1 . . . A 116 ARG CD . 18546 1 1024 . 1 1 87 87 ARG N N 15 121.207 0.023 33 1 . . . A 116 ARG N . 18546 1 1025 . 1 1 87 87 ARG NE N 15 85.174 0.042 7 1 . . . A 116 ARG NE . 18546 1 1026 . 1 1 88 88 CYS H H 1 9.789 0.005 41 1 . . . A 117 CYS H . 18546 1 1027 . 1 1 88 88 CYS HA H 1 3.568 0.005 22 1 . . . A 117 CYS HA . 18546 1 1028 . 1 1 88 88 CYS HB2 H 1 1.883 0.007 8 2 . . . A 117 CYS HB2 . 18546 1 1029 . 1 1 88 88 CYS HB3 H 1 2.538 0.018 10 2 . . . A 117 CYS HB3 . 18546 1 1030 . 1 1 88 88 CYS C C 13 174.313 0.006 2 1 . . . A 117 CYS C . 18546 1 1031 . 1 1 88 88 CYS CA C 13 58.219 0.066 13 1 . . . A 117 CYS CA . 18546 1 1032 . 1 1 88 88 CYS CB C 13 29.975 0.051 8 1 . . . A 117 CYS CB . 18546 1 1033 . 1 1 88 88 CYS N N 15 127.129 0.025 36 1 . . . A 117 CYS N . 18546 1 1034 . 1 1 89 89 GLN H H 1 8.224 0.008 32 1 . . . A 118 GLN H . 18546 1 1035 . 1 1 89 89 GLN HA H 1 4.040 0.006 22 1 . . . A 118 GLN HA . 18546 1 1036 . 1 1 89 89 GLN HB2 H 1 1.892 0.001 5 2 . . . A 118 GLN HB2 . 18546 1 1037 . 1 1 89 89 GLN HB3 H 1 1.993 0.006 5 2 . . . A 118 GLN HB3 . 18546 1 1038 . 1 1 89 89 GLN HG2 H 1 2.290 0.007 12 2 . . . A 118 GLN HG2 . 18546 1 1039 . 1 1 89 89 GLN HG3 H 1 2.290 0.007 12 2 . . . A 118 GLN HG3 . 18546 1 1040 . 1 1 89 89 GLN HE21 H 1 7.196 0.002 7 2 . . . A 118 GLN HE21 . 18546 1 1041 . 1 1 89 89 GLN HE22 H 1 6.839 0.003 7 2 . . . A 118 GLN HE22 . 18546 1 1042 . 1 1 89 89 GLN C C 13 178.765 0.009 2 1 . . . A 118 GLN C . 18546 1 1043 . 1 1 89 89 GLN CA C 13 59.180 0.057 10 1 . . . A 118 GLN CA . 18546 1 1044 . 1 1 89 89 GLN CB C 13 28.528 0.053 9 1 . . . A 118 GLN CB . 18546 1 1045 . 1 1 89 89 GLN CG C 13 33.665 0.028 3 1 . . . A 118 GLN CG . 18546 1 1046 . 1 1 89 89 GLN N N 15 116.893 0.031 29 1 . . . A 118 GLN N . 18546 1 1047 . 1 1 89 89 GLN NE2 N 15 110.935 0.036 14 1 . . . A 118 GLN NE2 . 18546 1 1048 . 1 1 90 90 ILE H H 1 7.926 0.004 29 1 . . . A 119 ILE H . 18546 1 1049 . 1 1 90 90 ILE HA H 1 3.831 0.005 19 1 . . . A 119 ILE HA . 18546 1 1050 . 1 1 90 90 ILE HB H 1 1.973 0.004 20 1 . . . A 119 ILE HB . 18546 1 1051 . 1 1 90 90 ILE HG12 H 1 1.348 0.005 14 2 . . . A 119 ILE HG12 . 18546 1 1052 . 1 1 90 90 ILE HG13 H 1 1.480 0.003 9 2 . . . A 119 ILE HG13 . 18546 1 1053 . 1 1 90 90 ILE HG21 H 1 0.848 0.003 17 1 . . . A 119 ILE HG21 . 18546 1 1054 . 1 1 90 90 ILE HG22 H 1 0.848 0.003 17 1 . . . A 119 ILE HG22 . 18546 1 1055 . 1 1 90 90 ILE HG23 H 1 0.848 0.003 17 1 . . . A 119 ILE HG23 . 18546 1 1056 . 1 1 90 90 ILE HD11 H 1 0.762 0.006 19 1 . . . A 119 ILE HD11 . 18546 1 1057 . 1 1 90 90 ILE HD12 H 1 0.762 0.006 19 1 . . . A 119 ILE HD12 . 18546 1 1058 . 1 1 90 90 ILE HD13 H 1 0.762 0.006 19 1 . . . A 119 ILE HD13 . 18546 1 1059 . 1 1 90 90 ILE C C 13 179.356 0.002 2 1 . . . A 119 ILE C . 18546 1 1060 . 1 1 90 90 ILE CA C 13 63.813 0.112 15 1 . . . A 119 ILE CA . 18546 1 1061 . 1 1 90 90 ILE CB C 13 36.985 0.057 9 1 . . . A 119 ILE CB . 18546 1 1062 . 1 1 90 90 ILE CG1 C 13 27.821 0.076 10 1 . . . A 119 ILE CG1 . 18546 1 1063 . 1 1 90 90 ILE CG2 C 13 17.546 0.047 10 1 . . . A 119 ILE CG2 . 18546 1 1064 . 1 1 90 90 ILE CD1 C 13 11.206 0.036 13 1 . . . A 119 ILE CD1 . 18546 1 1065 . 1 1 90 90 ILE N N 15 120.290 0.061 26 1 . . . A 119 ILE N . 18546 1 1066 . 1 1 91 91 CYS H H 1 8.372 0.003 36 1 . . . A 120 CYS H . 18546 1 1067 . 1 1 91 91 CYS HA H 1 3.752 0.009 14 1 . . . A 120 CYS HA . 18546 1 1068 . 1 1 91 91 CYS HB2 H 1 2.597 0.008 11 2 . . . A 120 CYS HB2 . 18546 1 1069 . 1 1 91 91 CYS HB3 H 1 2.929 0.006 11 2 . . . A 120 CYS HB3 . 18546 1 1070 . 1 1 91 91 CYS C C 13 178.627 0.011 2 1 . . . A 120 CYS C . 18546 1 1071 . 1 1 91 91 CYS CA C 13 65.985 0.060 8 1 . . . A 120 CYS CA . 18546 1 1072 . 1 1 91 91 CYS CB C 13 28.326 0.059 10 1 . . . A 120 CYS CB . 18546 1 1073 . 1 1 91 91 CYS N N 15 126.389 0.020 31 1 . . . A 120 CYS N . 18546 1 1074 . 1 1 92 92 VAL H H 1 8.657 0.004 30 1 . . . A 121 VAL H . 18546 1 1075 . 1 1 92 92 VAL HA H 1 3.544 0.005 20 1 . . . A 121 VAL HA . 18546 1 1076 . 1 1 92 92 VAL HB H 1 1.925 0.004 9 1 . . . A 121 VAL HB . 18546 1 1077 . 1 1 92 92 VAL HG11 H 1 0.838 0.003 15 2 . . . A 121 VAL HG11 . 18546 1 1078 . 1 1 92 92 VAL HG12 H 1 0.838 0.003 15 2 . . . A 121 VAL HG12 . 18546 1 1079 . 1 1 92 92 VAL HG13 H 1 0.838 0.003 15 2 . . . A 121 VAL HG13 . 18546 1 1080 . 1 1 92 92 VAL HG21 H 1 0.769 0.003 7 2 . . . A 121 VAL HG21 . 18546 1 1081 . 1 1 92 92 VAL HG22 H 1 0.769 0.003 7 2 . . . A 121 VAL HG22 . 18546 1 1082 . 1 1 92 92 VAL HG23 H 1 0.769 0.003 7 2 . . . A 121 VAL HG23 . 18546 1 1083 . 1 1 92 92 VAL C C 13 178.811 0.027 2 1 . . . A 121 VAL C . 18546 1 1084 . 1 1 92 92 VAL CA C 13 66.156 0.070 14 1 . . . A 121 VAL CA . 18546 1 1085 . 1 1 92 92 VAL CB C 13 31.687 0.077 5 1 . . . A 121 VAL CB . 18546 1 1086 . 1 1 92 92 VAL CG1 C 13 23.087 0.037 9 2 . . . A 121 VAL CG1 . 18546 1 1087 . 1 1 92 92 VAL CG2 C 13 21.033 0.025 4 2 . . . A 121 VAL CG2 . 18546 1 1088 . 1 1 92 92 VAL N N 15 119.825 0.037 26 1 . . . A 121 VAL N . 18546 1 1089 . 1 1 93 93 HIS H H 1 8.019 0.003 29 1 . . . A 122 HIS H . 18546 1 1090 . 1 1 93 93 HIS HA H 1 4.458 0.009 11 1 . . . A 122 HIS HA . 18546 1 1091 . 1 1 93 93 HIS HB2 H 1 3.216 0.015 9 2 . . . A 122 HIS HB2 . 18546 1 1092 . 1 1 93 93 HIS HB3 H 1 3.307 0.003 8 2 . . . A 122 HIS HB3 . 18546 1 1093 . 1 1 93 93 HIS HD2 H 1 7.208 0.002 4 1 . . . A 122 HIS HD2 . 18546 1 1094 . 1 1 93 93 HIS C C 13 175.991 0.007 2 1 . . . A 122 HIS C . 18546 1 1095 . 1 1 93 93 HIS CA C 13 57.815 0.055 8 1 . . . A 122 HIS CA . 18546 1 1096 . 1 1 93 93 HIS CB C 13 28.989 0.096 10 1 . . . A 122 HIS CB . 18546 1 1097 . 1 1 93 93 HIS N N 15 117.378 0.042 28 1 . . . A 122 HIS N . 18546 1 1098 . 1 1 94 94 SER H H 1 7.905 0.004 25 1 . . . A 123 SER H . 18546 1 1099 . 1 1 94 94 SER HA H 1 4.374 0.009 8 1 . . . A 123 SER HA . 18546 1 1100 . 1 1 94 94 SER HB2 H 1 3.924 0.008 9 2 . . . A 123 SER HB2 . 18546 1 1101 . 1 1 94 94 SER HB3 H 1 3.924 0.008 9 2 . . . A 123 SER HB3 . 18546 1 1102 . 1 1 94 94 SER C C 13 174.028 0.024 2 1 . . . A 123 SER C . 18546 1 1103 . 1 1 94 94 SER CA C 13 59.110 0.107 6 1 . . . A 123 SER CA . 18546 1 1104 . 1 1 94 94 SER CB C 13 63.760 0.142 7 1 . . . A 123 SER CB . 18546 1 1105 . 1 1 94 94 SER N N 15 113.902 0.033 24 1 . . . A 123 SER N . 18546 1 1106 . 1 1 95 95 GLN H H 1 7.888 0.002 23 1 . . . A 124 GLN H . 18546 1 1107 . 1 1 95 95 GLN HA H 1 4.178 0.014 9 1 . . . A 124 GLN HA . 18546 1 1108 . 1 1 95 95 GLN HB2 H 1 2.069 0.009 6 2 . . . A 124 GLN HB2 . 18546 1 1109 . 1 1 95 95 GLN HB3 H 1 2.123 0.002 4 2 . . . A 124 GLN HB3 . 18546 1 1110 . 1 1 95 95 GLN HG2 H 1 2.334 0.010 8 2 . . . A 124 GLN HG2 . 18546 1 1111 . 1 1 95 95 GLN HG3 H 1 2.334 0.010 8 2 . . . A 124 GLN HG3 . 18546 1 1112 . 1 1 95 95 GLN C C 13 175.336 0.004 2 1 . . . A 124 GLN C . 18546 1 1113 . 1 1 95 95 GLN CA C 13 56.213 0.082 5 1 . . . A 124 GLN CA . 18546 1 1114 . 1 1 95 95 GLN CB C 13 28.103 0.111 9 1 . . . A 124 GLN CB . 18546 1 1115 . 1 1 95 95 GLN CG C 13 33.782 0.045 3 1 . . . A 124 GLN CG . 18546 1 1116 . 1 1 95 95 GLN N N 15 120.182 0.020 21 1 . . . A 124 GLN N . 18546 1 1117 . 1 1 96 96 ARG H H 1 8.229 0.007 29 1 . . . A 125 ARG H . 18546 1 1118 . 1 1 96 96 ARG HA H 1 4.323 0.005 6 1 . . . A 125 ARG HA . 18546 1 1119 . 1 1 96 96 ARG HB2 H 1 1.671 0.016 6 2 . . . A 125 ARG HB2 . 18546 1 1120 . 1 1 96 96 ARG HB3 H 1 1.835 0.008 6 2 . . . A 125 ARG HB3 . 18546 1 1121 . 1 1 96 96 ARG HD2 H 1 3.184 0.000 1 2 . . . A 125 ARG HD2 . 18546 1 1122 . 1 1 96 96 ARG HD3 H 1 3.184 0.000 1 2 . . . A 125 ARG HD3 . 18546 1 1123 . 1 1 96 96 ARG C C 13 175.090 0.012 2 1 . . . A 125 ARG C . 18546 1 1124 . 1 1 96 96 ARG CA C 13 56.208 0.068 3 1 . . . A 125 ARG CA . 18546 1 1125 . 1 1 96 96 ARG CB C 13 30.818 0.077 8 1 . . . A 125 ARG CB . 18546 1 1126 . 1 1 96 96 ARG CG C 13 26.954 0.000 1 1 . . . A 125 ARG CG . 18546 1 1127 . 1 1 96 96 ARG CD C 13 43.378 0.000 1 1 . . . A 125 ARG CD . 18546 1 1128 . 1 1 96 96 ARG N N 15 121.656 0.025 26 1 . . . A 125 ARG N . 18546 1 1129 . 1 1 97 97 ASN H H 1 8.090 0.004 26 1 . . . A 126 ASN H . 18546 1 1130 . 1 1 97 97 ASN HA H 1 4.455 0.003 6 1 . . . A 126 ASN HA . 18546 1 1131 . 1 1 97 97 ASN HB2 H 1 2.712 0.004 2 2 . . . A 126 ASN HB2 . 18546 1 1132 . 1 1 97 97 ASN HB3 H 1 2.611 0.007 3 2 . . . A 126 ASN HB3 . 18546 1 1133 . 1 1 97 97 ASN HD21 H 1 7.498 0.000 3 2 . . . A 126 ASN HD21 . 18546 1 1134 . 1 1 97 97 ASN HD22 H 1 7.498 0.000 3 2 . . . A 126 ASN HD22 . 18546 1 1135 . 1 1 97 97 ASN C C 13 179.423 0.000 1 1 . . . A 126 ASN C . 18546 1 1136 . 1 1 97 97 ASN CA C 13 54.702 0.029 5 1 . . . A 126 ASN CA . 18546 1 1137 . 1 1 97 97 ASN CB C 13 40.610 0.000 1 1 . . . A 126 ASN CB . 18546 1 1138 . 1 1 97 97 ASN N N 15 126.029 0.023 25 1 . . . A 126 ASN N . 18546 1 1139 . 1 1 97 97 ASN ND2 N 15 112.446 0.019 3 1 . . . A 126 ASN ND2 . 18546 1 stop_ save_