data_30824 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30824 _Entry.Title ; Protein complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-03 _Entry.Accession_date 2020-12-03 _Entry.Last_release_date 2020-12-09 _Entry.Original_release_date 2020-12-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 X. Lu X. . . . 30824 2 K. Walters K. J. . . 30824 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Complex . 30824 'PROTEIN BINDING' . 30824 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30824 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 189 30824 '15N chemical shifts' 109 30824 '1H chemical shifts' 643 30824 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 . . 2023-03-03 2020-12-03 update BMRB 'update entry citation' 30824 1 . . 2021-12-10 2020-12-03 original author 'original release' 30824 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7KXI 'BMRB Entry Tracking System' 30824 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30824 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34916494 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure-guided bifunctional molecules hit a DEUBAD-lacking hRpn13 species upregulated in multiple myeloma ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD 0353 _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 7318 _Citation.Page_last 7318 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xiuxiu Lu X. . . . 30824 1 2 Venkata Sabbasani V. R. . . 30824 1 3 Vasty Osei-Amponsa V. . . . 30824 1 4 Christine Evans C. N. . . 30824 1 5 Julianna King J. C. . . 30824 1 6 Sergey Tarasov S. G. . . 30824 1 7 Marzena Dyba M. . . . 30824 1 8 Sudipto Das S. . . . 30824 1 9 King Chan K. C. . . 30824 1 10 Charles Schwieters C. D. . . 30824 1 11 Sulbha Choudhari S. . . . 30824 1 12 Caroline Fromont C. . . . 30824 1 13 Yongmei Zhao Y. . . . 30824 1 14 Bao Tran B. . . . 30824 1 15 Xiang Chen X. . . . 30824 1 16 Hiroshi Matsuo H. . . . 30824 1 17 Thorkell Andresson T. . . . 30824 1 18 Raj Chari R. . . . 30824 1 19 Rolf Swenson R. E. . . 30824 1 20 Nadya Tarasova N. I. . . 30824 1 21 Kylie Walters K. J. . . 30824 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30824 _Assembly.ID 1 _Assembly.Name 'Proteasomal ubiquitin receptor ADRM1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30824 1 2 unit_2 2 $entity_XAY B A no . . . . . . 30824 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30824 _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 ; GPGSMTTSGALFPSLVPGSR GASNKYLVEFRAGKMSLKGT TVTPDKRKGLVYIQQTDDSL IHFCWKDRTSGNVEDDLIIF PDDCEFKRVPQCPSGRVYVL KFKAGSKRLFFWMQEPKTDQ DEEHCRKVNEYLNNPPMPGA LGASGSSGHELSAL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 154 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17040.340 _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 '110 kDa cell membrane glycoprotein' common 30824 1 ARM-1 common 30824 1 'Adhesion-regulating molecule 1' common 30824 1 Gp110 common 30824 1 'Proteasome regulatory particle non-ATPase 13' common 30824 1 'Rpn13 homolog' common 30824 1 hRpn13 common 30824 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 -3 GLY . 30824 1 2 -2 PRO . 30824 1 3 -1 GLY . 30824 1 4 0 SER . 30824 1 5 1 MET . 30824 1 6 2 THR . 30824 1 7 3 THR . 30824 1 8 4 SER . 30824 1 9 5 GLY . 30824 1 10 6 ALA . 30824 1 11 7 LEU . 30824 1 12 8 PHE . 30824 1 13 9 PRO . 30824 1 14 10 SER . 30824 1 15 11 LEU . 30824 1 16 12 VAL . 30824 1 17 13 PRO . 30824 1 18 14 GLY . 30824 1 19 15 SER . 30824 1 20 16 ARG . 30824 1 21 17 GLY . 30824 1 22 18 ALA . 30824 1 23 19 SER . 30824 1 24 20 ASN . 30824 1 25 21 LYS . 30824 1 26 22 TYR . 30824 1 27 23 LEU . 30824 1 28 24 VAL . 30824 1 29 25 GLU . 30824 1 30 26 PHE . 30824 1 31 27 ARG . 30824 1 32 28 ALA . 30824 1 33 29 GLY . 30824 1 34 30 LYS . 30824 1 35 31 MET . 30824 1 36 32 SER . 30824 1 37 33 LEU . 30824 1 38 34 LYS . 30824 1 39 35 GLY . 30824 1 40 36 THR . 30824 1 41 37 THR . 30824 1 42 38 VAL . 30824 1 43 39 THR . 30824 1 44 40 PRO . 30824 1 45 41 ASP . 30824 1 46 42 LYS . 30824 1 47 43 ARG . 30824 1 48 44 LYS . 30824 1 49 45 GLY . 30824 1 50 46 LEU . 30824 1 51 47 VAL . 30824 1 52 48 TYR . 30824 1 53 49 ILE . 30824 1 54 50 GLN . 30824 1 55 51 GLN . 30824 1 56 52 THR . 30824 1 57 53 ASP . 30824 1 58 54 ASP . 30824 1 59 55 SER . 30824 1 60 56 LEU . 30824 1 61 57 ILE . 30824 1 62 58 HIS . 30824 1 63 59 PHE . 30824 1 64 60 CYS . 30824 1 65 61 TRP . 30824 1 66 62 LYS . 30824 1 67 63 ASP . 30824 1 68 64 ARG . 30824 1 69 65 THR . 30824 1 70 66 SER . 30824 1 71 67 GLY . 30824 1 72 68 ASN . 30824 1 73 69 VAL . 30824 1 74 70 GLU . 30824 1 75 71 ASP . 30824 1 76 72 ASP . 30824 1 77 73 LEU . 30824 1 78 74 ILE . 30824 1 79 75 ILE . 30824 1 80 76 PHE . 30824 1 81 77 PRO . 30824 1 82 78 ASP . 30824 1 83 79 ASP . 30824 1 84 80 CYS . 30824 1 85 81 GLU . 30824 1 86 82 PHE . 30824 1 87 83 LYS . 30824 1 88 84 ARG . 30824 1 89 85 VAL . 30824 1 90 86 PRO . 30824 1 91 87 GLN . 30824 1 92 88 CYS . 30824 1 93 89 PRO . 30824 1 94 90 SER . 30824 1 95 91 GLY . 30824 1 96 92 ARG . 30824 1 97 93 VAL . 30824 1 98 94 TYR . 30824 1 99 95 VAL . 30824 1 100 96 LEU . 30824 1 101 97 LYS . 30824 1 102 98 PHE . 30824 1 103 99 LYS . 30824 1 104 100 ALA . 30824 1 105 101 GLY . 30824 1 106 102 SER . 30824 1 107 103 LYS . 30824 1 108 104 ARG . 30824 1 109 105 LEU . 30824 1 110 106 PHE . 30824 1 111 107 PHE . 30824 1 112 108 TRP . 30824 1 113 109 MET . 30824 1 114 110 GLN . 30824 1 115 111 GLU . 30824 1 116 112 PRO . 30824 1 117 113 LYS . 30824 1 118 114 THR . 30824 1 119 115 ASP . 30824 1 120 116 GLN . 30824 1 121 117 ASP . 30824 1 122 118 GLU . 30824 1 123 119 GLU . 30824 1 124 120 HIS . 30824 1 125 121 CYS . 30824 1 126 122 ARG . 30824 1 127 123 LYS . 30824 1 128 124 VAL . 30824 1 129 125 ASN . 30824 1 130 126 GLU . 30824 1 131 127 TYR . 30824 1 132 128 LEU . 30824 1 133 129 ASN . 30824 1 134 130 ASN . 30824 1 135 131 PRO . 30824 1 136 132 PRO . 30824 1 137 133 MET . 30824 1 138 134 PRO . 30824 1 139 135 GLY . 30824 1 140 136 ALA . 30824 1 141 137 LEU . 30824 1 142 138 GLY . 30824 1 143 139 ALA . 30824 1 144 140 SER . 30824 1 145 141 GLY . 30824 1 146 142 SER . 30824 1 147 143 SER . 30824 1 148 144 GLY . 30824 1 149 145 HIS . 30824 1 150 146 GLU . 30824 1 151 147 LEU . 30824 1 152 148 SER . 30824 1 153 149 ALA . 30824 1 154 150 LEU . 30824 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30824 1 . PRO 2 2 30824 1 . GLY 3 3 30824 1 . SER 4 4 30824 1 . MET 5 5 30824 1 . THR 6 6 30824 1 . THR 7 7 30824 1 . SER 8 8 30824 1 . GLY 9 9 30824 1 . ALA 10 10 30824 1 . LEU 11 11 30824 1 . PHE 12 12 30824 1 . PRO 13 13 30824 1 . SER 14 14 30824 1 . LEU 15 15 30824 1 . VAL 16 16 30824 1 . PRO 17 17 30824 1 . GLY 18 18 30824 1 . SER 19 19 30824 1 . ARG 20 20 30824 1 . GLY 21 21 30824 1 . ALA 22 22 30824 1 . SER 23 23 30824 1 . ASN 24 24 30824 1 . LYS 25 25 30824 1 . TYR 26 26 30824 1 . LEU 27 27 30824 1 . VAL 28 28 30824 1 . GLU 29 29 30824 1 . PHE 30 30 30824 1 . ARG 31 31 30824 1 . ALA 32 32 30824 1 . GLY 33 33 30824 1 . LYS 34 34 30824 1 . MET 35 35 30824 1 . SER 36 36 30824 1 . LEU 37 37 30824 1 . LYS 38 38 30824 1 . GLY 39 39 30824 1 . THR 40 40 30824 1 . THR 41 41 30824 1 . VAL 42 42 30824 1 . THR 43 43 30824 1 . PRO 44 44 30824 1 . ASP 45 45 30824 1 . LYS 46 46 30824 1 . ARG 47 47 30824 1 . LYS 48 48 30824 1 . GLY 49 49 30824 1 . LEU 50 50 30824 1 . VAL 51 51 30824 1 . TYR 52 52 30824 1 . ILE 53 53 30824 1 . GLN 54 54 30824 1 . GLN 55 55 30824 1 . THR 56 56 30824 1 . ASP 57 57 30824 1 . ASP 58 58 30824 1 . SER 59 59 30824 1 . LEU 60 60 30824 1 . ILE 61 61 30824 1 . HIS 62 62 30824 1 . PHE 63 63 30824 1 . CYS 64 64 30824 1 . TRP 65 65 30824 1 . LYS 66 66 30824 1 . ASP 67 67 30824 1 . ARG 68 68 30824 1 . THR 69 69 30824 1 . SER 70 70 30824 1 . GLY 71 71 30824 1 . ASN 72 72 30824 1 . VAL 73 73 30824 1 . GLU 74 74 30824 1 . ASP 75 75 30824 1 . ASP 76 76 30824 1 . LEU 77 77 30824 1 . ILE 78 78 30824 1 . ILE 79 79 30824 1 . PHE 80 80 30824 1 . PRO 81 81 30824 1 . ASP 82 82 30824 1 . ASP 83 83 30824 1 . CYS 84 84 30824 1 . GLU 85 85 30824 1 . PHE 86 86 30824 1 . LYS 87 87 30824 1 . ARG 88 88 30824 1 . VAL 89 89 30824 1 . PRO 90 90 30824 1 . GLN 91 91 30824 1 . CYS 92 92 30824 1 . PRO 93 93 30824 1 . SER 94 94 30824 1 . GLY 95 95 30824 1 . ARG 96 96 30824 1 . VAL 97 97 30824 1 . TYR 98 98 30824 1 . VAL 99 99 30824 1 . LEU 100 100 30824 1 . LYS 101 101 30824 1 . PHE 102 102 30824 1 . LYS 103 103 30824 1 . ALA 104 104 30824 1 . GLY 105 105 30824 1 . SER 106 106 30824 1 . LYS 107 107 30824 1 . ARG 108 108 30824 1 . LEU 109 109 30824 1 . PHE 110 110 30824 1 . PHE 111 111 30824 1 . TRP 112 112 30824 1 . MET 113 113 30824 1 . GLN 114 114 30824 1 . GLU 115 115 30824 1 . PRO 116 116 30824 1 . LYS 117 117 30824 1 . THR 118 118 30824 1 . ASP 119 119 30824 1 . GLN 120 120 30824 1 . ASP 121 121 30824 1 . GLU 122 122 30824 1 . GLU 123 123 30824 1 . HIS 124 124 30824 1 . CYS 125 125 30824 1 . ARG 126 126 30824 1 . LYS 127 127 30824 1 . VAL 128 128 30824 1 . ASN 129 129 30824 1 . GLU 130 130 30824 1 . TYR 131 131 30824 1 . LEU 132 132 30824 1 . ASN 133 133 30824 1 . ASN 134 134 30824 1 . PRO 135 135 30824 1 . PRO 136 136 30824 1 . MET 137 137 30824 1 . PRO 138 138 30824 1 . GLY 139 139 30824 1 . ALA 140 140 30824 1 . LEU 141 141 30824 1 . GLY 142 142 30824 1 . ALA 143 143 30824 1 . SER 144 144 30824 1 . GLY 145 145 30824 1 . SER 146 146 30824 1 . SER 147 147 30824 1 . GLY 148 148 30824 1 . HIS 149 149 30824 1 . GLU 150 150 30824 1 . LEU 151 151 30824 1 . SER 152 152 30824 1 . ALA 153 153 30824 1 . LEU 154 154 30824 1 stop_ save_ save_entity_XAY _Entity.Sf_category entity _Entity.Sf_framecode entity_XAY _Entity.Entry_ID 30824 _Entity.ID 2 _Entity.BMRB_code XAY _Entity.Name entity_XAY _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 XAY _Entity.Nonpolymer_comp_label $chem_comp_XAY _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 427.452 _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 '2-{[(2S)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid' BMRB 30824 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '2-{[(2S)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid' BMRB 30824 2 XAY 'Three letter code' 30824 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 XAY $chem_comp_XAY 30824 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 30824 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'ADRM1, GP110' . 30824 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 30824 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30824 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_XAY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XAY _Chem_comp.Entry_ID 30824 _Chem_comp.ID XAY _Chem_comp.Provenance PDB _Chem_comp.Name '2-{[(2S)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code XAY _Chem_comp.PDB_code XAY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-12-09 _Chem_comp.Modified_date 2020-12-09 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code XAY _Chem_comp.Number_atoms_all 53 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C25H21N3O4/c1-16-9-11-18(12-10-16)23(29)27-20-6-4-5-17(14-20)13-19(15-26)24(30)28-22-8-3-2-7-21(22)25(31)32/h2-12,14,19H,13H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t19-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C25 H21 N3 O4' _Chem_comp.Formula_weight 427.452 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 7KXI _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 Cc1ccc(cc1)C(=O)Nc2cccc(C[C@@H](C#N)C(=O)Nc3ccccc3C(O)=O)c2 SMILES_CANONICAL CACTVS 3.385 30824 XAY Cc1ccc(cc1)C(=O)Nc2cccc(C[CH](C#N)C(=O)Nc3ccccc3C(O)=O)c2 SMILES CACTVS 3.385 30824 XAY Cc1ccc(cc1)C(=O)Nc2cccc(c2)CC(C#N)C(=O)Nc3ccccc3C(=O)O SMILES 'OpenEye OEToolkits' 2.0.7 30824 XAY Cc1ccc(cc1)C(=O)Nc2cccc(c2)C[C@@H](C#N)C(=O)Nc3ccccc3C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30824 XAY HDTWPJOTTCXUOT-IBGZPJMESA-N InChIKey InChI 1.03 30824 XAY ; InChI=1S/C25H21N3O4/c1-16-9-11-18(12-10-16)23(29)27-20-6-4-5-17(14-20)13-19(15-26)24(30)28-22-8-3-2-7-21(22)25(31)32/h2-12,14,19H,13H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t19-/m0/s1 ; InChI InChI 1.03 30824 XAY OC(=O)c1ccccc1NC(=O)C(C#N)Cc2cc(ccc2)NC(c3ccc(cc3)C)=O SMILES ACDLabs 12.01 30824 XAY 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 '2-[[(2~{S})-2-cyano-3-[3-[(4-methylphenyl)carbonylamino]phenyl]propanoyl]amino]benzoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 30824 XAY '2-{[(2S)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 30824 XAY 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 O4 O4 O4 O1 . O . . N 0 . . . 1 no no . . . . 22.159 . 32.350 . 21.402 . -5.793 -3.463 1.746 1 . 30824 XAY C25 C25 C25 C1 . C . . N 0 . . . 1 no no . . . . 21.453 . 32.351 . 20.371 . -5.180 -2.377 1.235 2 . 30824 XAY O3 O3 O3 O2 . O . . N 0 . . . 1 no no . . . . 21.445 . 31.342 . 19.635 . -4.075 -2.061 1.631 3 . 30824 XAY C24 C24 C24 C2 . C . . N 0 . . . 1 yes no . . . . 20.658 . 33.456 . 20.085 . -5.848 -1.573 0.196 4 . 30824 XAY C23 C23 C23 C3 . C . . N 0 . . . 1 yes no . . . . 20.621 . 34.485 . 21.019 . -7.065 -1.996 -0.345 5 . 30824 XAY C22 C22 C22 C4 . C . . N 0 . . . 1 yes no . . . . 19.791 . 35.583 . 20.824 . -7.685 -1.239 -1.316 6 . 30824 XAY C21 C21 C21 C5 . C . . N 0 . . . 1 yes no . . . . 18.993 . 35.638 . 19.689 . -7.108 -0.060 -1.759 7 . 30824 XAY C20 C20 C20 C6 . C . . N 0 . . . 1 yes no . . . . 19.032 . 34.606 . 18.759 . -5.907 0.371 -1.233 8 . 30824 XAY C19 C19 C19 C7 . C . . N 0 . . . 1 yes no . . . . 19.868 . 33.507 . 18.939 . -5.270 -0.375 -0.250 9 . 30824 XAY N3 N3 N3 N1 . N . . N 0 . . . 1 no no . . . . 20.124 . 32.641 . 17.956 . -4.058 0.058 0.281 10 . 30824 XAY C18 C18 C18 C8 . C . . N 0 . . . 1 no no . . . . 19.290 . 32.500 . 16.912 . -3.183 0.729 -0.494 11 . 30824 XAY O2 O2 O2 O3 . O . . N 0 . . . 1 no no . . . . 18.135 . 32.920 . 16.847 . -3.486 1.031 -1.629 12 . 30824 XAY C17 C17 C17 C9 . C . . N 0 . . . 1 no no . . . . 18.640 . 30.938 . 15.031 . -1.996 1.970 1.228 13 . 30824 XAY N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 17.775 . 30.431 . 14.494 . -2.125 2.638 2.138 14 . 30824 XAY C13 C13 C13 C10 . C . . N 0 . . . 1 yes no . . . . 20.585 . 29.691 . 17.406 . 0.359 2.121 -0.526 15 . 30824 XAY C14 C14 C14 C11 . C . . N 0 . . . 1 yes no . . . . 19.300 . 29.309 . 17.782 . 1.362 1.201 -0.756 16 . 30824 XAY C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 21.667 . 28.944 . 17.858 . 0.636 3.291 0.158 17 . 30824 XAY C11 C11 C11 C13 . C . . N 0 . . . 1 yes no . . . . 21.461 . 27.827 . 18.657 . 1.917 3.543 0.612 18 . 30824 XAY C10 C10 C10 C14 . C . . N 0 . . . 1 yes no . . . . 20.173 . 27.456 . 19.018 . 2.925 2.627 0.385 19 . 30824 XAY C9 C9 C9 C15 . C . . N 0 . . . 1 yes no . . . . 19.074 . 28.193 . 18.582 . 2.650 1.451 -0.301 20 . 30824 XAY N1 N1 N1 N3 . N . . N 0 . . . 1 no no . . . . 17.804 . 27.865 . 18.832 . 3.668 0.521 -0.533 21 . 30824 XAY C8 C8 C8 C16 . C . . N 0 . . . 1 no no . . . . 17.484 . 26.805 . 19.593 . 4.650 0.356 0.376 22 . 30824 XAY O1 O1 O1 O4 . O . . N 0 . . . 1 no no . . . . 18.274 . 26.111 . 20.230 . 4.602 0.946 1.437 23 . 30824 XAY C5 C5 C5 C17 . C . . N 0 . . . 1 yes no . . . . 16.128 . 26.518 . 19.704 . 5.786 -0.544 0.081 24 . 30824 XAY C4 C4 C4 C18 . C . . N 0 . . . 1 yes no . . . . 15.143 . 27.428 . 19.335 . 5.847 -1.219 -1.139 25 . 30824 XAY C3 C3 C3 C19 . C . . N 0 . . . 1 yes no . . . . 13.801 . 27.098 . 19.486 . 6.910 -2.057 -1.407 26 . 30824 XAY C2 C2 C2 C20 . C . . N 0 . . . 1 yes no . . . . 13.437 . 25.860 . 20.006 . 7.913 -2.229 -0.470 27 . 30824 XAY C1 C1 C1 C21 . C . . N 0 . . . 1 no no . . . . 11.963 . 25.486 . 20.159 . 9.070 -3.147 -0.769 28 . 30824 XAY C7 C7 C7 C22 . C . . N 0 . . . 1 yes no . . . . 14.420 . 24.952 . 20.379 . 7.858 -1.563 0.742 29 . 30824 XAY C6 C6 C6 C23 . C . . N 0 . . . 1 yes no . . . . 15.761 . 25.283 . 20.227 . 6.804 -0.717 1.020 30 . 30824 XAY C15 C15 C15 C24 . C . . N 0 . . . 1 no no . . . . 20.891 . 30.601 . 16.176 . -1.038 1.854 -1.025 31 . 30824 XAY C16 C16 C16 C25 . C . . S 0 . . . 1 no no . . . . 19.807 . 31.622 . 15.756 . -1.829 1.105 0.049 32 . 30824 XAY H20 H20 H20 H1 . H . . N 0 . . . 1 no no . . . . 22.615 . 31.520 . 21.473 . -5.315 -3.958 2.425 33 . 30824 XAY H18 H18 H18 H2 . H . . N 0 . . . 1 no no . . . . 21.241 . 34.431 . 21.902 . -7.518 -2.915 -0.004 34 . 30824 XAY H17 H17 H17 H3 . H . . N 0 . . . 1 no no . . . . 19.767 . 36.385 . 21.547 . -8.625 -1.568 -1.734 35 . 30824 XAY H16 H16 H16 H4 . H . . N 0 . . . 1 no no . . . . 18.341 . 36.484 . 19.529 . -7.602 0.526 -2.520 36 . 30824 XAY H15 H15 H15 H5 . H . . N 0 . . . 1 no no . . . . 18.404 . 34.657 . 17.882 . -5.466 1.294 -1.581 37 . 30824 XAY H14 H14 H14 H6 . H . . N 0 . . . 1 no no . . . . 20.954 . 32.085 . 17.997 . -3.843 -0.123 1.210 38 . 30824 XAY H12 H12 H12 H7 . H . . N 0 . . . 1 no no . . . . 18.457 . 29.894 . 17.444 . 1.145 0.287 -1.290 39 . 30824 XAY H11 H11 H11 H8 . H . . N 0 . . . 1 no no . . . . 22.671 . 29.234 . 17.587 . -0.151 4.010 0.336 40 . 30824 XAY H10 H10 H10 H9 . H . . N 0 . . . 1 no no . . . . 22.305 . 27.246 . 18.998 . 2.130 4.458 1.146 41 . 30824 XAY H9 H9 H9 H10 . H . . N 0 . . . 1 no no . . . . 20.021 . 26.588 . 19.643 . 3.925 2.825 0.739 42 . 30824 XAY H8 H8 H8 H11 . H . . N 0 . . . 1 no no . . . . 17.071 . 28.423 . 18.442 . 3.668 -0.005 -1.348 43 . 30824 XAY H5 H5 H5 H12 . H . . N 0 . . . 1 no no . . . . 15.421 . 28.391 . 18.931 . 5.065 -1.086 -1.871 44 . 30824 XAY H4 H4 H4 H13 . H . . N 0 . . . 1 no no . . . . 13.038 . 27.806 . 19.198 . 6.959 -2.580 -2.351 45 . 30824 XAY H1 H1 H1 H14 . H . . N 0 . . . 1 no no . . . . 11.610 . 24.998 . 19.238 . 9.867 -2.580 -1.251 46 . 30824 XAY H3 H3 H3 H15 . H . . N 0 . . . 1 no no . . . . 11.846 . 24.796 . 21.007 . 9.442 -3.578 0.160 47 . 30824 XAY H2 H2 H2 H16 . H . . N 0 . . . 1 no no . . . . 11.371 . 26.395 . 20.342 . 8.739 -3.945 -1.434 48 . 30824 XAY H7 H7 H7 H17 . H . . N 0 . . . 1 no no . . . . 14.143 . 23.991 . 20.786 . 8.644 -1.701 1.469 49 . 30824 XAY H6 H6 H6 H18 . H . . N 0 . . . 1 no no . . . . 16.524 . 24.576 . 20.517 . 6.765 -0.194 1.964 50 . 30824 XAY H13 H13 H13 H19 . H . . N 0 . . . 1 no no . . . . 21.073 . 29.941 . 15.315 . -1.532 2.799 -1.247 51 . 30824 XAY H21 H21 H21 H20 . H . . N 0 . . . 1 no no . . . . 21.806 . 31.167 . 16.404 . -0.990 1.247 -1.930 52 . 30824 XAY H19 H19 H19 H21 . H . . N 0 . . . 1 no no . . . . 20.278 . 32.301 . 15.030 . -1.289 0.202 0.335 53 . 30824 XAY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . TRIP N2 C17 no N 1 . 30824 XAY 2 . SING C17 C16 no N 2 . 30824 XAY 3 . SING C16 C15 no N 3 . 30824 XAY 4 . SING C16 C18 no N 4 . 30824 XAY 5 . SING C15 C13 no N 5 . 30824 XAY 6 . DOUB O2 C18 no N 6 . 30824 XAY 7 . SING C18 N3 no N 7 . 30824 XAY 8 . DOUB C13 C14 yes N 8 . 30824 XAY 9 . SING C13 C12 yes N 9 . 30824 XAY 10 . SING C14 C9 yes N 10 . 30824 XAY 11 . DOUB C12 C11 yes N 11 . 30824 XAY 12 . SING N3 C19 no N 12 . 30824 XAY 13 . SING C9 N1 no N 13 . 30824 XAY 14 . DOUB C9 C10 yes N 14 . 30824 XAY 15 . SING C11 C10 yes N 15 . 30824 XAY 16 . DOUB C20 C19 yes N 16 . 30824 XAY 17 . SING C20 C21 yes N 17 . 30824 XAY 18 . SING N1 C8 no N 18 . 30824 XAY 19 . SING C19 C24 yes N 19 . 30824 XAY 20 . DOUB C4 C3 yes N 20 . 30824 XAY 21 . SING C4 C5 yes N 21 . 30824 XAY 22 . SING C3 C2 yes N 22 . 30824 XAY 23 . SING C8 C5 no N 23 . 30824 XAY 24 . DOUB C8 O1 no N 24 . 30824 XAY 25 . DOUB O3 C25 no N 25 . 30824 XAY 26 . DOUB C21 C22 yes N 26 . 30824 XAY 27 . DOUB C5 C6 yes N 27 . 30824 XAY 28 . SING C2 C1 no N 28 . 30824 XAY 29 . DOUB C2 C7 yes N 29 . 30824 XAY 30 . SING C24 C25 no N 30 . 30824 XAY 31 . DOUB C24 C23 yes N 31 . 30824 XAY 32 . SING C6 C7 yes N 32 . 30824 XAY 33 . SING C25 O4 no N 33 . 30824 XAY 34 . SING C22 C23 yes N 34 . 30824 XAY 35 . SING O4 H20 no N 35 . 30824 XAY 36 . SING C23 H18 no N 36 . 30824 XAY 37 . SING C22 H17 no N 37 . 30824 XAY 38 . SING C21 H16 no N 38 . 30824 XAY 39 . SING C20 H15 no N 39 . 30824 XAY 40 . SING N3 H14 no N 40 . 30824 XAY 41 . SING C14 H12 no N 41 . 30824 XAY 42 . SING C12 H11 no N 42 . 30824 XAY 43 . SING C11 H10 no N 43 . 30824 XAY 44 . SING C10 H9 no N 44 . 30824 XAY 45 . SING N1 H8 no N 45 . 30824 XAY 46 . SING C4 H5 no N 46 . 30824 XAY 47 . SING C3 H4 no N 47 . 30824 XAY 48 . SING C1 H1 no N 48 . 30824 XAY 49 . SING C1 H3 no N 49 . 30824 XAY 50 . SING C1 H2 no N 50 . 30824 XAY 51 . SING C7 H7 no N 51 . 30824 XAY 52 . SING C6 H6 no N 52 . 30824 XAY 53 . SING C15 H13 no N 53 . 30824 XAY 54 . SING C15 H21 no N 54 . 30824 XAY 55 . SING C16 H19 no N 55 . 30824 XAY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30824 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM [U-13C] 13C_protein, 0.48 mM ligand, 20% H2O/70% D2O/10% DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system '20% H2O/70% D2O/10% DMSO' _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 13C_protein [U-13C] . . 1 $entity_1 . . 0.4 . . mM . . . . 30824 1 2 ligand 'natural abundance' . . 2 $entity_XAY . . 0.48 . . mM . . . . 30824 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30824 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.25 mM [U-13C] 13C_protein, 0.5 mM ligand, 90% H2O/10% DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% DMSO' _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 13C_protein [U-13C] . . 1 $entity_1 . . 0.25 . . mM . . . . 30824 2 2 ligand 'natural abundance' . . 2 $entity_XAY . . 0.5 . . mM . . . . 30824 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30824 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM protein, 0.5 mM [U-13C] ligand, 90% H2O/10% DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% DMSO' _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 ligand [U-13C] . . 2 $entity_XAY . . 0.5 . . mM . . . . 30824 3 2 protein 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 30824 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30824 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM protein, 0.4 mM [U-13C] ligand, 20% H2O/70% D2O/10% DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system '20% H2O/70% D2O/10% DMSO' _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 ligand [U-13C] . . 2 $entity_XAY . . 0.4 . . mM . . . . 30824 4 2 protein 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 30824 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30824 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.25 mM [U-15N] protein, 0.5 mM ligand, 90% H2O/10% DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% DMSO' _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 ligand 'natural abundance' . . 2 $entity_XAY . . 0.5 . . mM . . . . 30824 5 2 protein [U-15N] . . 1 $entity_1 . . 0.25 . . mM . . . . 30824 5 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 30824 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.11 . M 30824 1 pH 6.5 . pH 30824 1 pressure 1 . atm 30824 1 temperature 283.15 . K 30824 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30824 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30824 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30824 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30824 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 30824 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30824 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30824 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30824 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30824 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30824 _Software.ID 4 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30824 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30824 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30824 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30824 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 850 . . . 30824 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 30824 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30824 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30824 1 3 '3D 1H-13C half-filtered NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30824 1 4 '2D 1H-13C half-filtered NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30824 1 5 '3D 1H-13C half-filtered NOESY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30824 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30824 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . 30824 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30824 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 30824 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30824 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-13C NOESY' . . . 30824 1 2 '3D 1H-15N NOESY' . . . 30824 1 3 '3D 1H-13C half-filtered NOESY' . . . 30824 1 4 '2D 1H-13C half-filtered NOESY' . . . 30824 1 5 '3D 1H-13C half-filtered NOESY' . . . 30824 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 25 25 LYS HA H 1 4.034 0.005 . . . . . . A 21 LYS HA . 30824 1 2 . 1 . 1 25 25 LYS HB2 H 1 1.593 0.003 . . . . . . A 21 LYS HB2 . 30824 1 3 . 1 . 1 25 25 LYS HB3 H 1 1.485 0.011 . . . . . . A 21 LYS HB3 . 30824 1 4 . 1 . 1 25 25 LYS HG2 H 1 1.168 0.003 . . . . . . A 21 LYS HG2 . 30824 1 5 . 1 . 1 25 25 LYS HG3 H 1 1.168 0.003 . . . . . . A 21 LYS HG3 . 30824 1 6 . 1 . 1 25 25 LYS HD2 H 1 1.521 0.030 . . . . . . A 21 LYS HD2 . 30824 1 7 . 1 . 1 25 25 LYS HD3 H 1 1.521 0.030 . . . . . . A 21 LYS HD3 . 30824 1 8 . 1 . 1 25 25 LYS HE2 H 1 2.854 0.007 . . . . . . A 21 LYS HE2 . 30824 1 9 . 1 . 1 25 25 LYS HE3 H 1 2.854 0.007 . . . . . . A 21 LYS HE3 . 30824 1 10 . 1 . 1 25 25 LYS CA C 13 55.476 0.000 . . . . . . A 21 LYS CA . 30824 1 11 . 1 . 1 25 25 LYS CB C 13 32.644 0.000 . . . . . . A 21 LYS CB . 30824 1 12 . 1 . 1 25 25 LYS CG C 13 24.009 0.000 . . . . . . A 21 LYS CG . 30824 1 13 . 1 . 1 25 25 LYS CD C 13 28.664 0.000 . . . . . . A 21 LYS CD . 30824 1 14 . 1 . 1 25 25 LYS CE C 13 41.656 0.000 . . . . . . A 21 LYS CE . 30824 1 15 . 1 . 1 25 25 LYS N N 15 120.680 0.000 . . . . . . A 21 LYS N . 30824 1 16 . 1 . 1 26 26 TYR H H 1 8.283 0.000 . . . . . . A 22 TYR H . 30824 1 17 . 1 . 1 26 26 TYR HB2 H 1 2.638 0.000 . . . . . . A 22 TYR HB2 . 30824 1 18 . 1 . 1 26 26 TYR HB3 H 1 3.078 0.002 . . . . . . A 22 TYR HB3 . 30824 1 19 . 1 . 1 26 26 TYR HD1 H 1 6.644 0.003 . . . . . . A 22 TYR HD1 . 30824 1 20 . 1 . 1 26 26 TYR HD2 H 1 6.644 0.003 . . . . . . A 22 TYR HD2 . 30824 1 21 . 1 . 1 26 26 TYR HE1 H 1 6.028 0.006 . . . . . . A 22 TYR HE1 . 30824 1 22 . 1 . 1 26 26 TYR HE2 H 1 6.028 0.006 . . . . . . A 22 TYR HE2 . 30824 1 23 . 1 . 1 26 26 TYR CB C 13 37.291 0.000 . . . . . . A 22 TYR CB . 30824 1 24 . 1 . 1 26 26 TYR CD1 C 13 130.997 0.000 . . . . . . A 22 TYR CD1 . 30824 1 25 . 1 . 1 26 26 TYR CD2 C 13 130.997 0.000 . . . . . . A 22 TYR CD2 . 30824 1 26 . 1 . 1 26 26 TYR CE1 C 13 117.198 0.000 . . . . . . A 22 TYR CE1 . 30824 1 27 . 1 . 1 26 26 TYR CE2 C 13 117.198 0.000 . . . . . . A 22 TYR CE2 . 30824 1 28 . 1 . 1 26 26 TYR N N 15 122.422 0.000 . . . . . . A 22 TYR N . 30824 1 29 . 1 . 1 27 27 LEU H H 1 8.666 0.011 . . . . . . A 23 LEU H . 30824 1 30 . 1 . 1 27 27 LEU HA H 1 3.917 0.004 . . . . . . A 23 LEU HA . 30824 1 31 . 1 . 1 27 27 LEU HG H 1 1.607 0.004 . . . . . . A 23 LEU HG . 30824 1 32 . 1 . 1 27 27 LEU HD11 H 1 0.566 0.009 . . . . . . A 23 LEU HD11 . 30824 1 33 . 1 . 1 27 27 LEU HD12 H 1 0.566 0.009 . . . . . . A 23 LEU HD12 . 30824 1 34 . 1 . 1 27 27 LEU HD13 H 1 0.566 0.009 . . . . . . A 23 LEU HD13 . 30824 1 35 . 1 . 1 27 27 LEU HD21 H 1 0.634 0.004 . . . . . . A 23 LEU HD21 . 30824 1 36 . 1 . 1 27 27 LEU HD22 H 1 0.634 0.004 . . . . . . A 23 LEU HD22 . 30824 1 37 . 1 . 1 27 27 LEU HD23 H 1 0.634 0.004 . . . . . . A 23 LEU HD23 . 30824 1 38 . 1 . 1 27 27 LEU CA C 13 56.663 0.000 . . . . . . A 23 LEU CA . 30824 1 39 . 1 . 1 27 27 LEU CG C 13 26.261 0.000 . . . . . . A 23 LEU CG . 30824 1 40 . 1 . 1 27 27 LEU CD1 C 13 25.227 0.000 . . . . . . A 23 LEU CD1 . 30824 1 41 . 1 . 1 27 27 LEU CD2 C 13 21.780 0.000 . . . . . . A 23 LEU CD2 . 30824 1 42 . 1 . 1 27 27 LEU N N 15 123.418 0.000 . . . . . . A 23 LEU N . 30824 1 43 . 1 . 1 28 28 VAL H H 1 7.103 0.000 . . . . . . A 24 VAL H . 30824 1 44 . 1 . 1 28 28 VAL HA H 1 4.378 0.005 . . . . . . A 24 VAL HA . 30824 1 45 . 1 . 1 28 28 VAL HB H 1 2.106 0.008 . . . . . . A 24 VAL HB . 30824 1 46 . 1 . 1 28 28 VAL HG11 H 1 1.107 0.004 . . . . . . A 24 VAL HG11 . 30824 1 47 . 1 . 1 28 28 VAL HG12 H 1 1.107 0.004 . . . . . . A 24 VAL HG12 . 30824 1 48 . 1 . 1 28 28 VAL HG13 H 1 1.107 0.004 . . . . . . A 24 VAL HG13 . 30824 1 49 . 1 . 1 28 28 VAL HG21 H 1 0.860 0.003 . . . . . . A 24 VAL HG21 . 30824 1 50 . 1 . 1 28 28 VAL HG22 H 1 0.860 0.003 . . . . . . A 24 VAL HG22 . 30824 1 51 . 1 . 1 28 28 VAL HG23 H 1 0.860 0.003 . . . . . . A 24 VAL HG23 . 30824 1 52 . 1 . 1 28 28 VAL CA C 13 59.696 0.000 . . . . . . A 24 VAL CA . 30824 1 53 . 1 . 1 28 28 VAL CB C 13 34.533 0.000 . . . . . . A 24 VAL CB . 30824 1 54 . 1 . 1 28 28 VAL CG1 C 13 22.125 0.000 . . . . . . A 24 VAL CG1 . 30824 1 55 . 1 . 1 28 28 VAL CG2 C 13 20.127 0.000 . . . . . . A 24 VAL CG2 . 30824 1 56 . 1 . 1 28 28 VAL N N 15 112.274 0.000 . . . . . . A 24 VAL N . 30824 1 57 . 1 . 1 29 29 GLU H H 1 8.221 0.000 . . . . . . A 25 GLU H . 30824 1 58 . 1 . 1 29 29 GLU HG2 H 1 2.049 0.007 . . . . . . A 25 GLU HG2 . 30824 1 59 . 1 . 1 29 29 GLU HG3 H 1 1.899 0.006 . . . . . . A 25 GLU HG3 . 30824 1 60 . 1 . 1 29 29 GLU CG C 13 35.305 0.000 . . . . . . A 25 GLU CG . 30824 1 61 . 1 . 1 29 29 GLU N N 15 123.200 0.000 . . . . . . A 25 GLU N . 30824 1 62 . 1 . 1 30 30 PHE H H 1 8.530 0.000 . . . . . . A 26 PHE H . 30824 1 63 . 1 . 1 30 30 PHE HD1 H 1 6.560 0.006 . . . . . . A 26 PHE HD1 . 30824 1 64 . 1 . 1 30 30 PHE HD2 H 1 6.560 0.006 . . . . . . A 26 PHE HD2 . 30824 1 65 . 1 . 1 30 30 PHE HE1 H 1 6.649 0.004 . . . . . . A 26 PHE HE1 . 30824 1 66 . 1 . 1 30 30 PHE HE2 H 1 6.649 0.004 . . . . . . A 26 PHE HE2 . 30824 1 67 . 1 . 1 30 30 PHE HZ H 1 6.954 0.004 . . . . . . A 26 PHE HZ . 30824 1 68 . 1 . 1 30 30 PHE N N 15 115.922 0.000 . . . . . . A 26 PHE N . 30824 1 69 . 1 . 1 31 31 ARG H H 1 9.878 0.000 . . . . . . A 27 ARG H . 30824 1 70 . 1 . 1 31 31 ARG HA H 1 4.577 0.000 . . . . . . A 27 ARG HA . 30824 1 71 . 1 . 1 31 31 ARG N N 15 120.868 0.000 . . . . . . A 27 ARG N . 30824 1 72 . 1 . 1 32 32 ALA H H 1 7.979 0.000 . . . . . . A 28 ALA H . 30824 1 73 . 1 . 1 32 32 ALA HA H 1 4.704 0.000 . . . . . . A 28 ALA HA . 30824 1 74 . 1 . 1 32 32 ALA HB1 H 1 1.565 0.000 . . . . . . A 28 ALA HB1 . 30824 1 75 . 1 . 1 32 32 ALA HB2 H 1 1.565 0.000 . . . . . . A 28 ALA HB2 . 30824 1 76 . 1 . 1 32 32 ALA HB3 H 1 1.565 0.000 . . . . . . A 28 ALA HB3 . 30824 1 77 . 1 . 1 32 32 ALA CB C 13 21.902 0.000 . . . . . . A 28 ALA CB . 30824 1 78 . 1 . 1 32 32 ALA N N 15 126.587 0.000 . . . . . . A 28 ALA N . 30824 1 79 . 1 . 1 33 33 GLY H H 1 8.897 0.000 . . . . . . A 29 GLY H . 30824 1 80 . 1 . 1 33 33 GLY N N 15 108.988 0.000 . . . . . . A 29 GLY N . 30824 1 81 . 1 . 1 34 34 LYS H H 1 9.306 0.000 . . . . . . A 30 LYS H . 30824 1 82 . 1 . 1 34 34 LYS HD2 H 1 0.760 0.006 . . . . . . A 30 LYS HD2 . 30824 1 83 . 1 . 1 34 34 LYS HD3 H 1 0.678 0.010 . . . . . . A 30 LYS HD3 . 30824 1 84 . 1 . 1 34 34 LYS HE2 H 1 1.589 0.002 . . . . . . A 30 LYS HE2 . 30824 1 85 . 1 . 1 34 34 LYS HE3 H 1 2.097 0.002 . . . . . . A 30 LYS HE3 . 30824 1 86 . 1 . 1 34 34 LYS CD C 13 28.674 0.010 . . . . . . A 30 LYS CD . 30824 1 87 . 1 . 1 34 34 LYS CE C 13 39.703 0.000 . . . . . . A 30 LYS CE . 30824 1 88 . 1 . 1 34 34 LYS N N 15 118.661 0.000 . . . . . . A 30 LYS N . 30824 1 89 . 1 . 1 35 35 MET H H 1 7.553 0.004 . . . . . . A 31 MET H . 30824 1 90 . 1 . 1 35 35 MET HB2 H 1 1.117 0.000 . . . . . . A 31 MET HB2 . 30824 1 91 . 1 . 1 35 35 MET HE1 H 1 1.789 0.006 . . . . . . A 31 MET HE1 . 30824 1 92 . 1 . 1 35 35 MET HE2 H 1 1.789 0.006 . . . . . . A 31 MET HE2 . 30824 1 93 . 1 . 1 35 35 MET HE3 H 1 1.789 0.006 . . . . . . A 31 MET HE3 . 30824 1 94 . 1 . 1 35 35 MET CE C 13 16.380 0.000 . . . . . . A 31 MET CE . 30824 1 95 . 1 . 1 35 35 MET N N 15 117.047 0.000 . . . . . . A 31 MET N . 30824 1 96 . 1 . 1 36 36 SER H H 1 8.712 0.001 . . . . . . A 32 SER H . 30824 1 97 . 1 . 1 36 36 SER HB2 H 1 3.681 0.003 . . . . . . A 32 SER HB2 . 30824 1 98 . 1 . 1 36 36 SER HB3 H 1 3.742 0.007 . . . . . . A 32 SER HB3 . 30824 1 99 . 1 . 1 36 36 SER CB C 13 65.556 0.000 . . . . . . A 32 SER CB . 30824 1 100 . 1 . 1 36 36 SER N N 15 117.650 0.000 . . . . . . A 32 SER N . 30824 1 101 . 1 . 1 37 37 LEU H H 1 8.525 0.000 . . . . . . A 33 LEU H . 30824 1 102 . 1 . 1 37 37 LEU HA H 1 4.488 0.003 . . . . . . A 33 LEU HA . 30824 1 103 . 1 . 1 37 37 LEU HB2 H 1 1.525 0.000 . . . . . . A 33 LEU HB2 . 30824 1 104 . 1 . 1 37 37 LEU HB3 H 1 1.171 0.000 . . . . . . A 33 LEU HB3 . 30824 1 105 . 1 . 1 37 37 LEU HG H 1 1.156 0.000 . . . . . . A 33 LEU HG . 30824 1 106 . 1 . 1 37 37 LEU HD11 H 1 0.578 0.006 . . . . . . A 33 LEU HD11 . 30824 1 107 . 1 . 1 37 37 LEU HD12 H 1 0.578 0.006 . . . . . . A 33 LEU HD12 . 30824 1 108 . 1 . 1 37 37 LEU HD13 H 1 0.578 0.006 . . . . . . A 33 LEU HD13 . 30824 1 109 . 1 . 1 37 37 LEU HD21 H 1 0.426 0.000 . . . . . . A 33 LEU HD21 . 30824 1 110 . 1 . 1 37 37 LEU HD22 H 1 0.426 0.000 . . . . . . A 33 LEU HD22 . 30824 1 111 . 1 . 1 37 37 LEU HD23 H 1 0.426 0.000 . . . . . . A 33 LEU HD23 . 30824 1 112 . 1 . 1 37 37 LEU CB C 13 44.063 0.000 . . . . . . A 33 LEU CB . 30824 1 113 . 1 . 1 37 37 LEU CG C 13 26.689 0.000 . . . . . . A 33 LEU CG . 30824 1 114 . 1 . 1 37 37 LEU CD1 C 13 25.040 0.000 . . . . . . A 33 LEU CD1 . 30824 1 115 . 1 . 1 37 37 LEU CD2 C 13 23.728 0.000 . . . . . . A 33 LEU CD2 . 30824 1 116 . 1 . 1 38 38 LYS H H 1 8.335 0.000 . . . . . . A 34 LYS H . 30824 1 117 . 1 . 1 38 38 LYS HA H 1 4.454 0.003 . . . . . . A 34 LYS HA . 30824 1 118 . 1 . 1 38 38 LYS HB2 H 1 1.710 0.003 . . . . . . A 34 LYS HB2 . 30824 1 119 . 1 . 1 38 38 LYS HB3 H 1 1.596 0.009 . . . . . . A 34 LYS HB3 . 30824 1 120 . 1 . 1 38 38 LYS HG2 H 1 1.326 0.004 . . . . . . A 34 LYS HG2 . 30824 1 121 . 1 . 1 38 38 LYS HG3 H 1 1.226 0.002 . . . . . . A 34 LYS HG3 . 30824 1 122 . 1 . 1 38 38 LYS HD2 H 1 1.630 0.002 . . . . . . A 34 LYS HD2 . 30824 1 123 . 1 . 1 38 38 LYS HD3 H 1 1.630 0.002 . . . . . . A 34 LYS HD3 . 30824 1 124 . 1 . 1 38 38 LYS HE2 H 1 2.907 0.005 . . . . . . A 34 LYS HE2 . 30824 1 125 . 1 . 1 38 38 LYS HE3 H 1 2.907 0.005 . . . . . . A 34 LYS HE3 . 30824 1 126 . 1 . 1 38 38 LYS CA C 13 54.526 0.000 . . . . . . A 34 LYS CA . 30824 1 127 . 1 . 1 38 38 LYS CB C 13 32.581 0.000 . . . . . . A 34 LYS CB . 30824 1 128 . 1 . 1 38 38 LYS CG C 13 24.228 0.000 . . . . . . A 34 LYS CG . 30824 1 129 . 1 . 1 38 38 LYS CD C 13 28.766 0.000 . . . . . . A 34 LYS CD . 30824 1 130 . 1 . 1 38 38 LYS CE C 13 41.427 0.000 . . . . . . A 34 LYS CE . 30824 1 131 . 1 . 1 38 38 LYS N N 15 127.420 0.000 . . . . . . A 34 LYS N . 30824 1 132 . 1 . 1 39 39 GLY H H 1 8.998 0.000 . . . . . . A 35 GLY H . 30824 1 133 . 1 . 1 39 39 GLY HA2 H 1 4.112 0.004 . . . . . . A 35 GLY HA2 . 30824 1 134 . 1 . 1 39 39 GLY HA3 H 1 3.582 0.001 . . . . . . A 35 GLY HA3 . 30824 1 135 . 1 . 1 39 39 GLY CA C 13 46.597 0.000 . . . . . . A 35 GLY CA . 30824 1 136 . 1 . 1 39 39 GLY N N 15 117.332 0.000 . . . . . . A 35 GLY N . 30824 1 137 . 1 . 1 40 40 THR H H 1 8.785 0.000 . . . . . . A 36 THR H . 30824 1 138 . 1 . 1 40 40 THR HA H 1 4.295 0.005 . . . . . . A 36 THR HA . 30824 1 139 . 1 . 1 40 40 THR HB H 1 4.505 0.000 . . . . . . A 36 THR HB . 30824 1 140 . 1 . 1 40 40 THR HG21 H 1 1.112 0.003 . . . . . . A 36 THR HG21 . 30824 1 141 . 1 . 1 40 40 THR HG22 H 1 1.112 0.003 . . . . . . A 36 THR HG22 . 30824 1 142 . 1 . 1 40 40 THR HG23 H 1 1.112 0.003 . . . . . . A 36 THR HG23 . 30824 1 143 . 1 . 1 40 40 THR CA C 13 61.075 0.000 . . . . . . A 36 THR CA . 30824 1 144 . 1 . 1 40 40 THR CB C 13 68.658 0.000 . . . . . . A 36 THR CB . 30824 1 145 . 1 . 1 40 40 THR CG2 C 13 20.643 0.000 . . . . . . A 36 THR CG2 . 30824 1 146 . 1 . 1 40 40 THR N N 15 117.862 0.000 . . . . . . A 36 THR N . 30824 1 147 . 1 . 1 41 41 THR H H 1 8.116 0.000 . . . . . . A 37 THR H . 30824 1 148 . 1 . 1 41 41 THR HA H 1 4.258 0.001 . . . . . . A 37 THR HA . 30824 1 149 . 1 . 1 41 41 THR HB H 1 4.132 0.000 . . . . . . A 37 THR HB . 30824 1 150 . 1 . 1 41 41 THR HG21 H 1 1.099 0.002 . . . . . . A 37 THR HG21 . 30824 1 151 . 1 . 1 41 41 THR HG22 H 1 1.099 0.002 . . . . . . A 37 THR HG22 . 30824 1 152 . 1 . 1 41 41 THR HG23 H 1 1.099 0.002 . . . . . . A 37 THR HG23 . 30824 1 153 . 1 . 1 41 41 THR CA C 13 61.764 0.000 . . . . . . A 37 THR CA . 30824 1 154 . 1 . 1 41 41 THR CB C 13 69.675 0.000 . . . . . . A 37 THR CB . 30824 1 155 . 1 . 1 41 41 THR CG2 C 13 21.231 0.000 . . . . . . A 37 THR CG2 . 30824 1 156 . 1 . 1 41 41 THR N N 15 119.271 0.000 . . . . . . A 37 THR N . 30824 1 157 . 1 . 1 42 42 VAL H H 1 8.692 0.000 . . . . . . A 38 VAL H . 30824 1 158 . 1 . 1 42 42 VAL HA H 1 4.231 0.000 . . . . . . A 38 VAL HA . 30824 1 159 . 1 . 1 42 42 VAL HB H 1 1.296 0.001 . . . . . . A 38 VAL HB . 30824 1 160 . 1 . 1 42 42 VAL HG11 H 1 -0.245 0.000 . . . . . . A 38 VAL HG11 . 30824 1 161 . 1 . 1 42 42 VAL HG12 H 1 -0.245 0.000 . . . . . . A 38 VAL HG12 . 30824 1 162 . 1 . 1 42 42 VAL HG13 H 1 -0.245 0.000 . . . . . . A 38 VAL HG13 . 30824 1 163 . 1 . 1 42 42 VAL CA C 13 63.832 0.000 . . . . . . A 38 VAL CA . 30824 1 164 . 1 . 1 42 42 VAL CG1 C 13 20.121 0.000 . . . . . . A 38 VAL CG1 . 30824 1 165 . 1 . 1 42 42 VAL N N 15 131.710 0.000 . . . . . . A 38 VAL N . 30824 1 166 . 1 . 1 43 43 THR H H 1 8.728 0.000 . . . . . . A 39 THR H . 30824 1 167 . 1 . 1 43 43 THR HA H 1 4.487 0.000 . . . . . . A 39 THR HA . 30824 1 168 . 1 . 1 43 43 THR HB H 1 3.734 0.004 . . . . . . A 39 THR HB . 30824 1 169 . 1 . 1 43 43 THR HG21 H 1 1.014 0.000 . . . . . . A 39 THR HG21 . 30824 1 170 . 1 . 1 43 43 THR HG22 H 1 1.014 0.000 . . . . . . A 39 THR HG22 . 30824 1 171 . 1 . 1 43 43 THR HG23 H 1 1.014 0.000 . . . . . . A 39 THR HG23 . 30824 1 172 . 1 . 1 43 43 THR CB C 13 71.396 0.000 . . . . . . A 39 THR CB . 30824 1 173 . 1 . 1 43 43 THR CG2 C 13 20.448 0.000 . . . . . . A 39 THR CG2 . 30824 1 174 . 1 . 1 43 43 THR N N 15 121.410 0.000 . . . . . . A 39 THR N . 30824 1 175 . 1 . 1 45 45 ASP HA H 1 4.720 0.003 . . . . . . A 41 ASP HA . 30824 1 176 . 1 . 1 45 45 ASP HB2 H 1 2.309 0.000 . . . . . . A 41 ASP HB2 . 30824 1 177 . 1 . 1 46 46 LYS H H 1 8.890 0.000 . . . . . . A 42 LYS H . 30824 1 178 . 1 . 1 46 46 LYS HA H 1 4.514 0.000 . . . . . . A 42 LYS HA . 30824 1 179 . 1 . 1 46 46 LYS HB2 H 1 2.122 0.000 . . . . . . A 42 LYS HB2 . 30824 1 180 . 1 . 1 46 46 LYS HB3 H 1 1.911 0.000 . . . . . . A 42 LYS HB3 . 30824 1 181 . 1 . 1 46 46 LYS HG2 H 1 1.527 0.000 . . . . . . A 42 LYS HG2 . 30824 1 182 . 1 . 1 46 46 LYS HG3 H 1 1.580 0.000 . . . . . . A 42 LYS HG3 . 30824 1 183 . 1 . 1 46 46 LYS HD2 H 1 1.735 0.000 . . . . . . A 42 LYS HD2 . 30824 1 184 . 1 . 1 46 46 LYS HD3 H 1 1.735 0.000 . . . . . . A 42 LYS HD3 . 30824 1 185 . 1 . 1 46 46 LYS CB C 13 32.123 0.000 . . . . . . A 42 LYS CB . 30824 1 186 . 1 . 1 46 46 LYS CD C 13 28.778 0.000 . . . . . . A 42 LYS CD . 30824 1 187 . 1 . 1 46 46 LYS N N 15 125.511 0.000 . . . . . . A 42 LYS N . 30824 1 188 . 1 . 1 47 47 ARG H H 1 8.492 0.000 . . . . . . A 43 ARG H . 30824 1 189 . 1 . 1 47 47 ARG HA H 1 4.350 0.000 . . . . . . A 43 ARG HA . 30824 1 190 . 1 . 1 47 47 ARG N N 15 119.751 0.000 . . . . . . A 43 ARG N . 30824 1 191 . 1 . 1 48 48 LYS H H 1 8.821 0.000 . . . . . . A 44 LYS H . 30824 1 192 . 1 . 1 48 48 LYS HA H 1 4.309 0.000 . . . . . . A 44 LYS HA . 30824 1 193 . 1 . 1 48 48 LYS HB2 H 1 1.695 0.000 . . . . . . A 44 LYS HB2 . 30824 1 194 . 1 . 1 48 48 LYS HB3 H 1 1.437 0.000 . . . . . . A 44 LYS HB3 . 30824 1 195 . 1 . 1 48 48 LYS HD2 H 1 1.622 0.000 . . . . . . A 44 LYS HD2 . 30824 1 196 . 1 . 1 48 48 LYS HD3 H 1 1.622 0.000 . . . . . . A 44 LYS HD3 . 30824 1 197 . 1 . 1 48 48 LYS N N 15 123.935 0.000 . . . . . . A 44 LYS N . 30824 1 198 . 1 . 1 49 49 GLY H H 1 9.073 0.000 . . . . . . A 45 GLY H . 30824 1 199 . 1 . 1 49 49 GLY N N 15 113.405 0.000 . . . . . . A 45 GLY N . 30824 1 200 . 1 . 1 50 50 LEU H H 1 8.038 0.000 . . . . . . A 46 LEU H . 30824 1 201 . 1 . 1 50 50 LEU HA H 1 4.653 0.000 . . . . . . A 46 LEU HA . 30824 1 202 . 1 . 1 50 50 LEU HB2 H 1 1.416 0.004 . . . . . . A 46 LEU HB2 . 30824 1 203 . 1 . 1 50 50 LEU HB3 H 1 0.731 0.000 . . . . . . A 46 LEU HB3 . 30824 1 204 . 1 . 1 50 50 LEU HG H 1 1.130 0.000 . . . . . . A 46 LEU HG . 30824 1 205 . 1 . 1 50 50 LEU HD11 H 1 0.571 0.000 . . . . . . A 46 LEU HD11 . 30824 1 206 . 1 . 1 50 50 LEU HD12 H 1 0.571 0.000 . . . . . . A 46 LEU HD12 . 30824 1 207 . 1 . 1 50 50 LEU HD13 H 1 0.571 0.000 . . . . . . A 46 LEU HD13 . 30824 1 208 . 1 . 1 50 50 LEU HD21 H 1 0.608 0.002 . . . . . . A 46 LEU HD21 . 30824 1 209 . 1 . 1 50 50 LEU HD22 H 1 0.608 0.002 . . . . . . A 46 LEU HD22 . 30824 1 210 . 1 . 1 50 50 LEU HD23 H 1 0.608 0.002 . . . . . . A 46 LEU HD23 . 30824 1 211 . 1 . 1 50 50 LEU CG C 13 25.916 0.000 . . . . . . A 46 LEU CG . 30824 1 212 . 1 . 1 50 50 LEU CD1 C 13 25.572 0.000 . . . . . . A 46 LEU CD1 . 30824 1 213 . 1 . 1 50 50 LEU CD2 C 13 23.948 0.000 . . . . . . A 46 LEU CD2 . 30824 1 214 . 1 . 1 50 50 LEU N N 15 124.483 0.000 . . . . . . A 46 LEU N . 30824 1 215 . 1 . 1 51 51 VAL H H 1 8.432 0.005 . . . . . . A 47 VAL H . 30824 1 216 . 1 . 1 51 51 VAL HA H 1 4.390 0.002 . . . . . . A 47 VAL HA . 30824 1 217 . 1 . 1 51 51 VAL HB H 1 -0.009 0.009 . . . . . . A 47 VAL HB . 30824 1 218 . 1 . 1 51 51 VAL HG11 H 1 0.281 0.009 . . . . . . A 47 VAL HG11 . 30824 1 219 . 1 . 1 51 51 VAL HG12 H 1 0.281 0.009 . . . . . . A 47 VAL HG12 . 30824 1 220 . 1 . 1 51 51 VAL HG13 H 1 0.281 0.009 . . . . . . A 47 VAL HG13 . 30824 1 221 . 1 . 1 51 51 VAL HG21 H 1 -0.528 0.005 . . . . . . A 47 VAL HG21 . 30824 1 222 . 1 . 1 51 51 VAL HG22 H 1 -0.528 0.005 . . . . . . A 47 VAL HG22 . 30824 1 223 . 1 . 1 51 51 VAL HG23 H 1 -0.528 0.005 . . . . . . A 47 VAL HG23 . 30824 1 224 . 1 . 1 51 51 VAL CB C 13 31.453 0.000 . . . . . . A 47 VAL CB . 30824 1 225 . 1 . 1 51 51 VAL CG1 C 13 23.714 0.000 . . . . . . A 47 VAL CG1 . 30824 1 226 . 1 . 1 51 51 VAL CG2 C 13 21.715 0.000 . . . . . . A 47 VAL CG2 . 30824 1 227 . 1 . 1 51 51 VAL N N 15 126.164 0.000 . . . . . . A 47 VAL N . 30824 1 228 . 1 . 1 52 52 TYR H H 1 7.764 0.000 . . . . . . A 48 TYR H . 30824 1 229 . 1 . 1 52 52 TYR HA H 1 4.765 0.002 . . . . . . A 48 TYR HA . 30824 1 230 . 1 . 1 52 52 TYR HB2 H 1 2.192 0.002 . . . . . . A 48 TYR HB2 . 30824 1 231 . 1 . 1 52 52 TYR HD1 H 1 5.818 0.000 . . . . . . A 48 TYR HD1 . 30824 1 232 . 1 . 1 52 52 TYR HD2 H 1 5.818 0.000 . . . . . . A 48 TYR HD2 . 30824 1 233 . 1 . 1 52 52 TYR HE1 H 1 6.108 0.008 . . . . . . A 48 TYR HE1 . 30824 1 234 . 1 . 1 52 52 TYR HE2 H 1 6.108 0.008 . . . . . . A 48 TYR HE2 . 30824 1 235 . 1 . 1 52 52 TYR CE1 C 13 116.914 0.000 . . . . . . A 48 TYR CE1 . 30824 1 236 . 1 . 1 52 52 TYR CE2 C 13 116.957 0.000 . . . . . . A 48 TYR CE2 . 30824 1 237 . 1 . 1 52 52 TYR N N 15 118.887 0.000 . . . . . . A 48 TYR N . 30824 1 238 . 1 . 1 53 53 ILE H H 1 7.668 0.000 . . . . . . A 49 ILE H . 30824 1 239 . 1 . 1 53 53 ILE HA H 1 5.181 0.008 . . . . . . A 49 ILE HA . 30824 1 240 . 1 . 1 53 53 ILE HB H 1 1.453 0.005 . . . . . . A 49 ILE HB . 30824 1 241 . 1 . 1 53 53 ILE HG12 H 1 1.228 0.001 . . . . . . A 49 ILE HG12 . 30824 1 242 . 1 . 1 53 53 ILE HG13 H 1 0.961 0.000 . . . . . . A 49 ILE HG13 . 30824 1 243 . 1 . 1 53 53 ILE HG21 H 1 0.762 0.002 . . . . . . A 49 ILE HG21 . 30824 1 244 . 1 . 1 53 53 ILE HG22 H 1 0.762 0.002 . . . . . . A 49 ILE HG22 . 30824 1 245 . 1 . 1 53 53 ILE HG23 H 1 0.762 0.002 . . . . . . A 49 ILE HG23 . 30824 1 246 . 1 . 1 53 53 ILE HD11 H 1 0.801 0.010 . . . . . . A 49 ILE HD11 . 30824 1 247 . 1 . 1 53 53 ILE HD12 H 1 0.801 0.010 . . . . . . A 49 ILE HD12 . 30824 1 248 . 1 . 1 53 53 ILE HD13 H 1 0.801 0.010 . . . . . . A 49 ILE HD13 . 30824 1 249 . 1 . 1 53 53 ILE CA C 13 57.458 0.000 . . . . . . A 49 ILE CA . 30824 1 250 . 1 . 1 53 53 ILE CB C 13 39.311 0.000 . . . . . . A 49 ILE CB . 30824 1 251 . 1 . 1 53 53 ILE CG1 C 13 27.856 0.003 . . . . . . A 49 ILE CG1 . 30824 1 252 . 1 . 1 53 53 ILE CG2 C 13 17.831 0.000 . . . . . . A 49 ILE CG2 . 30824 1 253 . 1 . 1 53 53 ILE CD1 C 13 14.542 0.000 . . . . . . A 49 ILE CD1 . 30824 1 254 . 1 . 1 53 53 ILE N N 15 116.422 0.000 . . . . . . A 49 ILE N . 30824 1 255 . 1 . 1 54 54 GLN H H 1 9.085 0.008 . . . . . . A 50 GLN H . 30824 1 256 . 1 . 1 54 54 GLN HA H 1 5.099 0.059 . . . . . . A 50 GLN HA . 30824 1 257 . 1 . 1 54 54 GLN HB2 H 1 1.949 0.000 . . . . . . A 50 GLN HB2 . 30824 1 258 . 1 . 1 54 54 GLN HB3 H 1 1.900 0.000 . . . . . . A 50 GLN HB3 . 30824 1 259 . 1 . 1 54 54 GLN HE21 H 1 6.831 0.000 . . . . . . A 50 GLN HE21 . 30824 1 260 . 1 . 1 54 54 GLN HE22 H 1 7.387 0.000 . . . . . . A 50 GLN HE22 . 30824 1 261 . 1 . 1 54 54 GLN N N 15 127.813 0.000 . . . . . . A 50 GLN N . 30824 1 262 . 1 . 1 54 54 GLN NE2 N 15 110.756 0.000 . . . . . . A 50 GLN NE2 . 30824 1 263 . 1 . 1 55 55 GLN H H 1 9.247 0.005 . . . . . . A 51 GLN H . 30824 1 264 . 1 . 1 55 55 GLN HA H 1 5.752 0.015 . . . . . . A 51 GLN HA . 30824 1 265 . 1 . 1 55 55 GLN HB2 H 1 2.349 0.000 . . . . . . A 51 GLN HB2 . 30824 1 266 . 1 . 1 55 55 GLN HG2 H 1 2.274 0.051 . . . . . . A 51 GLN HG2 . 30824 1 267 . 1 . 1 55 55 GLN HG3 H 1 1.959 0.088 . . . . . . A 51 GLN HG3 . 30824 1 268 . 1 . 1 55 55 GLN HE21 H 1 6.831 0.000 . . . . . . A 51 GLN HE21 . 30824 1 269 . 1 . 1 55 55 GLN HE22 H 1 7.384 0.000 . . . . . . A 51 GLN HE22 . 30824 1 270 . 1 . 1 55 55 GLN CA C 13 53.207 0.000 . . . . . . A 51 GLN CA . 30824 1 271 . 1 . 1 55 55 GLN CG C 13 33.107 0.000 . . . . . . A 51 GLN CG . 30824 1 272 . 1 . 1 55 55 GLN N N 15 128.330 0.000 . . . . . . A 51 GLN N . 30824 1 273 . 1 . 1 55 55 GLN NE2 N 15 110.595 0.000 . . . . . . A 51 GLN NE2 . 30824 1 274 . 1 . 1 56 56 THR H H 1 9.134 0.000 . . . . . . A 52 THR H . 30824 1 275 . 1 . 1 56 56 THR HA H 1 4.405 0.000 . . . . . . A 52 THR HA . 30824 1 276 . 1 . 1 56 56 THR HB H 1 4.587 0.003 . . . . . . A 52 THR HB . 30824 1 277 . 1 . 1 56 56 THR HG21 H 1 0.810 0.012 . . . . . . A 52 THR HG21 . 30824 1 278 . 1 . 1 56 56 THR HG22 H 1 0.810 0.012 . . . . . . A 52 THR HG22 . 30824 1 279 . 1 . 1 56 56 THR HG23 H 1 0.810 0.012 . . . . . . A 52 THR HG23 . 30824 1 280 . 1 . 1 56 56 THR CA C 13 61.075 0.000 . . . . . . A 52 THR CA . 30824 1 281 . 1 . 1 56 56 THR CB C 13 69.002 0.000 . . . . . . A 52 THR CB . 30824 1 282 . 1 . 1 56 56 THR CG2 C 13 23.504 0.000 . . . . . . A 52 THR CG2 . 30824 1 283 . 1 . 1 56 56 THR N N 15 118.543 0.000 . . . . . . A 52 THR N . 30824 1 284 . 1 . 1 57 57 ASP H H 1 8.932 0.000 . . . . . . A 53 ASP H . 30824 1 285 . 1 . 1 57 57 ASP HA H 1 4.333 0.000 . . . . . . A 53 ASP HA . 30824 1 286 . 1 . 1 57 57 ASP HB2 H 1 2.725 0.005 . . . . . . A 53 ASP HB2 . 30824 1 287 . 1 . 1 57 57 ASP HB3 H 1 2.725 0.005 . . . . . . A 53 ASP HB3 . 30824 1 288 . 1 . 1 57 57 ASP CA C 13 56.594 0.000 . . . . . . A 53 ASP CA . 30824 1 289 . 1 . 1 57 57 ASP CB C 13 40.048 0.000 . . . . . . A 53 ASP CB . 30824 1 290 . 1 . 1 57 57 ASP N N 15 120.853 0.000 . . . . . . A 53 ASP N . 30824 1 291 . 1 . 1 58 58 ASP H H 1 7.907 0.000 . . . . . . A 54 ASP H . 30824 1 292 . 1 . 1 58 58 ASP HA H 1 4.470 0.000 . . . . . . A 54 ASP HA . 30824 1 293 . 1 . 1 58 58 ASP HB2 H 1 3.098 0.002 . . . . . . A 54 ASP HB2 . 30824 1 294 . 1 . 1 58 58 ASP HB3 H 1 2.663 0.002 . . . . . . A 54 ASP HB3 . 30824 1 295 . 1 . 1 58 58 ASP CB C 13 39.703 0.000 . . . . . . A 54 ASP CB . 30824 1 296 . 1 . 1 58 58 ASP N N 15 118.639 0.000 . . . . . . A 54 ASP N . 30824 1 297 . 1 . 1 59 59 SER H H 1 8.526 0.000 . . . . . . A 55 SER H . 30824 1 298 . 1 . 1 59 59 SER HA H 1 3.994 0.006 . . . . . . A 55 SER HA . 30824 1 299 . 1 . 1 59 59 SER HB2 H 1 4.337 0.003 . . . . . . A 55 SER HB2 . 30824 1 300 . 1 . 1 59 59 SER HB3 H 1 4.019 0.000 . . . . . . A 55 SER HB3 . 30824 1 301 . 1 . 1 59 59 SER CA C 13 61.443 0.000 . . . . . . A 55 SER CA . 30824 1 302 . 1 . 1 59 59 SER CB C 13 62.556 0.000 . . . . . . A 55 SER CB . 30824 1 303 . 1 . 1 59 59 SER N N 15 112.215 0.000 . . . . . . A 55 SER N . 30824 1 304 . 1 . 1 60 60 LEU H H 1 8.033 0.000 . . . . . . A 56 LEU H . 30824 1 305 . 1 . 1 60 60 LEU HA H 1 3.944 0.000 . . . . . . A 56 LEU HA . 30824 1 306 . 1 . 1 60 60 LEU HB2 H 1 1.824 0.000 . . . . . . A 56 LEU HB2 . 30824 1 307 . 1 . 1 60 60 LEU HB3 H 1 0.975 0.003 . . . . . . A 56 LEU HB3 . 30824 1 308 . 1 . 1 60 60 LEU HG H 1 1.416 0.000 . . . . . . A 56 LEU HG . 30824 1 309 . 1 . 1 60 60 LEU HD11 H 1 0.891 0.003 . . . . . . A 56 LEU HD11 . 30824 1 310 . 1 . 1 60 60 LEU HD12 H 1 0.891 0.003 . . . . . . A 56 LEU HD12 . 30824 1 311 . 1 . 1 60 60 LEU HD13 H 1 0.891 0.003 . . . . . . A 56 LEU HD13 . 30824 1 312 . 1 . 1 60 60 LEU HD21 H 1 0.855 0.004 . . . . . . A 56 LEU HD21 . 30824 1 313 . 1 . 1 60 60 LEU HD22 H 1 0.855 0.004 . . . . . . A 56 LEU HD22 . 30824 1 314 . 1 . 1 60 60 LEU HD23 H 1 0.855 0.004 . . . . . . A 56 LEU HD23 . 30824 1 315 . 1 . 1 60 60 LEU CD1 C 13 25.047 0.000 . . . . . . A 56 LEU CD1 . 30824 1 316 . 1 . 1 60 60 LEU CD2 C 13 22.299 0.000 . . . . . . A 56 LEU CD2 . 30824 1 317 . 1 . 1 60 60 LEU N N 15 123.576 0.000 . . . . . . A 56 LEU N . 30824 1 318 . 1 . 1 61 61 ILE H H 1 8.426 0.000 . . . . . . A 57 ILE H . 30824 1 319 . 1 . 1 61 61 ILE HA H 1 4.531 0.000 . . . . . . A 57 ILE HA . 30824 1 320 . 1 . 1 61 61 ILE HB H 1 2.209 0.000 . . . . . . A 57 ILE HB . 30824 1 321 . 1 . 1 61 61 ILE HG12 H 1 1.574 0.005 . . . . . . A 57 ILE HG12 . 30824 1 322 . 1 . 1 61 61 ILE HG21 H 1 0.690 0.003 . . . . . . A 57 ILE HG21 . 30824 1 323 . 1 . 1 61 61 ILE HG22 H 1 0.690 0.003 . . . . . . A 57 ILE HG22 . 30824 1 324 . 1 . 1 61 61 ILE HG23 H 1 0.690 0.003 . . . . . . A 57 ILE HG23 . 30824 1 325 . 1 . 1 61 61 ILE HD11 H 1 0.657 0.000 . . . . . . A 57 ILE HD11 . 30824 1 326 . 1 . 1 61 61 ILE HD12 H 1 0.657 0.000 . . . . . . A 57 ILE HD12 . 30824 1 327 . 1 . 1 61 61 ILE HD13 H 1 0.657 0.000 . . . . . . A 57 ILE HD13 . 30824 1 328 . 1 . 1 61 61 ILE CG1 C 13 25.585 0.000 . . . . . . A 57 ILE CG1 . 30824 1 329 . 1 . 1 61 61 ILE CG2 C 13 17.273 0.000 . . . . . . A 57 ILE CG2 . 30824 1 330 . 1 . 1 61 61 ILE CD1 C 13 9.431 0.000 . . . . . . A 57 ILE CD1 . 30824 1 331 . 1 . 1 61 61 ILE N N 15 121.725 0.000 . . . . . . A 57 ILE N . 30824 1 332 . 1 . 1 62 62 HIS H H 1 9.022 0.000 . . . . . . A 58 HIS H . 30824 1 333 . 1 . 1 62 62 HIS HA H 1 5.292 0.000 . . . . . . A 58 HIS HA . 30824 1 334 . 1 . 1 62 62 HIS HB2 H 1 2.439 0.000 . . . . . . A 58 HIS HB2 . 30824 1 335 . 1 . 1 62 62 HIS HD2 H 1 7.196 0.003 . . . . . . A 58 HIS HD2 . 30824 1 336 . 1 . 1 62 62 HIS N N 15 123.355 0.000 . . . . . . A 58 HIS N . 30824 1 337 . 1 . 1 63 63 PHE H H 1 9.695 0.003 . . . . . . A 59 PHE H . 30824 1 338 . 1 . 1 63 63 PHE HA H 1 4.536 0.006 . . . . . . A 59 PHE HA . 30824 1 339 . 1 . 1 63 63 PHE HB2 H 1 2.439 0.000 . . . . . . A 59 PHE HB2 . 30824 1 340 . 1 . 1 63 63 PHE HD1 H 1 6.763 0.002 . . . . . . A 59 PHE HD1 . 30824 1 341 . 1 . 1 63 63 PHE HD2 H 1 6.763 0.002 . . . . . . A 59 PHE HD2 . 30824 1 342 . 1 . 1 63 63 PHE HE1 H 1 6.558 0.005 . . . . . . A 59 PHE HE1 . 30824 1 343 . 1 . 1 63 63 PHE HE2 H 1 6.558 0.005 . . . . . . A 59 PHE HE2 . 30824 1 344 . 1 . 1 63 63 PHE HZ H 1 6.208 0.000 . . . . . . A 59 PHE HZ . 30824 1 345 . 1 . 1 63 63 PHE N N 15 127.012 0.000 . . . . . . A 59 PHE N . 30824 1 346 . 1 . 1 64 64 CYS H H 1 8.209 0.003 . . . . . . A 60 CYS H . 30824 1 347 . 1 . 1 64 64 CYS HA H 1 5.202 0.000 . . . . . . A 60 CYS HA . 30824 1 348 . 1 . 1 64 64 CYS HB2 H 1 2.090 0.005 . . . . . . A 60 CYS HB2 . 30824 1 349 . 1 . 1 64 64 CYS HB3 H 1 0.350 0.000 . . . . . . A 60 CYS HB3 . 30824 1 350 . 1 . 1 64 64 CYS HG H 1 1.030 0.002 . . . . . . A 60 CYS HG . 30824 1 351 . 1 . 1 64 64 CYS CB C 13 31.392 0.000 . . . . . . A 60 CYS CB . 30824 1 352 . 1 . 1 64 64 CYS N N 15 125.398 0.000 . . . . . . A 60 CYS N . 30824 1 353 . 1 . 1 65 65 TRP H H 1 8.275 0.000 . . . . . . A 61 TRP H . 30824 1 354 . 1 . 1 65 65 TRP HA H 1 5.172 0.007 . . . . . . A 61 TRP HA . 30824 1 355 . 1 . 1 65 65 TRP HB2 H 1 3.721 0.000 . . . . . . A 61 TRP HB2 . 30824 1 356 . 1 . 1 65 65 TRP HB3 H 1 2.729 0.000 . . . . . . A 61 TRP HB3 . 30824 1 357 . 1 . 1 65 65 TRP HD1 H 1 6.927 0.000 . . . . . . A 61 TRP HD1 . 30824 1 358 . 1 . 1 65 65 TRP HE1 H 1 10.169 0.000 . . . . . . A 61 TRP HE1 . 30824 1 359 . 1 . 1 65 65 TRP HZ2 H 1 7.231 0.000 . . . . . . A 61 TRP HZ2 . 30824 1 360 . 1 . 1 65 65 TRP HZ3 H 1 6.913 0.000 . . . . . . A 61 TRP HZ3 . 30824 1 361 . 1 . 1 65 65 TRP CA C 13 56.939 0.000 . . . . . . A 61 TRP CA . 30824 1 362 . 1 . 1 65 65 TRP CB C 13 31.926 0.000 . . . . . . A 61 TRP CB . 30824 1 363 . 1 . 1 65 65 TRP N N 15 118.329 0.000 . . . . . . A 61 TRP N . 30824 1 364 . 1 . 1 65 65 TRP NE1 N 15 127.004 0.000 . . . . . . A 61 TRP NE1 . 30824 1 365 . 1 . 1 66 66 LYS H H 1 8.398 0.000 . . . . . . A 62 LYS H . 30824 1 366 . 1 . 1 66 66 LYS HB2 H 1 1.426 0.000 . . . . . . A 62 LYS HB2 . 30824 1 367 . 1 . 1 66 66 LYS HD2 H 1 1.380 0.005 . . . . . . A 62 LYS HD2 . 30824 1 368 . 1 . 1 66 66 LYS HD3 H 1 1.380 0.005 . . . . . . A 62 LYS HD3 . 30824 1 369 . 1 . 1 66 66 LYS HE2 H 1 2.562 0.000 . . . . . . A 62 LYS HE2 . 30824 1 370 . 1 . 1 66 66 LYS HE3 H 1 2.611 0.000 . . . . . . A 62 LYS HE3 . 30824 1 371 . 1 . 1 66 66 LYS CB C 13 37.585 0.000 . . . . . . A 62 LYS CB . 30824 1 372 . 1 . 1 66 66 LYS CD C 13 29.374 0.000 . . . . . . A 62 LYS CD . 30824 1 373 . 1 . 1 66 66 LYS CE C 13 41.212 0.000 . . . . . . A 62 LYS CE . 30824 1 374 . 1 . 1 66 66 LYS N N 15 127.077 0.000 . . . . . . A 62 LYS N . 30824 1 375 . 1 . 1 67 67 ASP H H 1 7.740 0.000 . . . . . . A 63 ASP H . 30824 1 376 . 1 . 1 67 67 ASP HA H 1 4.038 0.002 . . . . . . A 63 ASP HA . 30824 1 377 . 1 . 1 67 67 ASP HB2 H 1 3.043 0.001 . . . . . . A 63 ASP HB2 . 30824 1 378 . 1 . 1 67 67 ASP HB3 H 1 2.558 0.000 . . . . . . A 63 ASP HB3 . 30824 1 379 . 1 . 1 67 67 ASP N N 15 122.879 0.000 . . . . . . A 63 ASP N . 30824 1 380 . 1 . 1 68 68 ARG H H 1 8.772 0.000 . . . . . . A 64 ARG H . 30824 1 381 . 1 . 1 68 68 ARG HA H 1 3.752 0.001 . . . . . . A 64 ARG HA . 30824 1 382 . 1 . 1 68 68 ARG HB2 H 1 1.345 0.000 . . . . . . A 64 ARG HB2 . 30824 1 383 . 1 . 1 68 68 ARG HB3 H 1 1.755 0.001 . . . . . . A 64 ARG HB3 . 30824 1 384 . 1 . 1 68 68 ARG HG2 H 1 1.577 0.000 . . . . . . A 64 ARG HG2 . 30824 1 385 . 1 . 1 68 68 ARG HD2 H 1 3.074 0.000 . . . . . . A 64 ARG HD2 . 30824 1 386 . 1 . 1 68 68 ARG HD3 H 1 2.958 0.000 . . . . . . A 64 ARG HD3 . 30824 1 387 . 1 . 1 68 68 ARG CA C 13 58.542 0.000 . . . . . . A 64 ARG CA . 30824 1 388 . 1 . 1 68 68 ARG N N 15 125.520 0.000 . . . . . . A 64 ARG N . 30824 1 389 . 1 . 1 69 69 THR H H 1 8.884 0.000 . . . . . . A 65 THR H . 30824 1 390 . 1 . 1 69 69 THR HA H 1 4.055 0.005 . . . . . . A 65 THR HA . 30824 1 391 . 1 . 1 69 69 THR HB H 1 4.351 0.002 . . . . . . A 65 THR HB . 30824 1 392 . 1 . 1 69 69 THR HG21 H 1 1.249 0.002 . . . . . . A 65 THR HG21 . 30824 1 393 . 1 . 1 69 69 THR HG22 H 1 1.249 0.002 . . . . . . A 65 THR HG22 . 30824 1 394 . 1 . 1 69 69 THR HG23 H 1 1.249 0.002 . . . . . . A 65 THR HG23 . 30824 1 395 . 1 . 1 69 69 THR CA C 13 65.127 0.000 . . . . . . A 65 THR CA . 30824 1 396 . 1 . 1 69 69 THR CB C 13 67.279 0.000 . . . . . . A 65 THR CB . 30824 1 397 . 1 . 1 69 69 THR CG2 C 13 21.436 0.000 . . . . . . A 65 THR CG2 . 30824 1 398 . 1 . 1 69 69 THR N N 15 116.037 0.000 . . . . . . A 65 THR N . 30824 1 399 . 1 . 1 70 70 SER H H 1 7.894 0.000 . . . . . . A 66 SER H . 30824 1 400 . 1 . 1 70 70 SER HA H 1 4.369 0.002 . . . . . . A 66 SER HA . 30824 1 401 . 1 . 1 70 70 SER HB2 H 1 3.976 0.002 . . . . . . A 66 SER HB2 . 30824 1 402 . 1 . 1 70 70 SER HB3 H 1 3.826 0.002 . . . . . . A 66 SER HB3 . 30824 1 403 . 1 . 1 70 70 SER CA C 13 57.973 0.000 . . . . . . A 66 SER CA . 30824 1 404 . 1 . 1 70 70 SER N N 15 114.792 0.000 . . . . . . A 66 SER N . 30824 1 405 . 1 . 1 71 71 GLY H H 1 8.179 0.000 . . . . . . A 67 GLY H . 30824 1 406 . 1 . 1 71 71 GLY HA2 H 1 3.527 0.001 . . . . . . A 67 GLY HA2 . 30824 1 407 . 1 . 1 71 71 GLY HA3 H 1 4.154 0.000 . . . . . . A 67 GLY HA3 . 30824 1 408 . 1 . 1 71 71 GLY N N 15 111.888 0.000 . . . . . . A 67 GLY N . 30824 1 409 . 1 . 1 72 72 ASN H H 1 7.997 0.000 . . . . . . A 68 ASN H . 30824 1 410 . 1 . 1 72 72 ASN HA H 1 4.546 0.003 . . . . . . A 68 ASN HA . 30824 1 411 . 1 . 1 72 72 ASN HB2 H 1 2.706 0.010 . . . . . . A 68 ASN HB2 . 30824 1 412 . 1 . 1 72 72 ASN HB3 H 1 2.706 0.010 . . . . . . A 68 ASN HB3 . 30824 1 413 . 1 . 1 72 72 ASN HD21 H 1 7.120 0.002 . . . . . . A 68 ASN HD21 . 30824 1 414 . 1 . 1 72 72 ASN HD22 H 1 7.737 0.000 . . . . . . A 68 ASN HD22 . 30824 1 415 . 1 . 1 72 72 ASN CA C 13 53.492 0.000 . . . . . . A 68 ASN CA . 30824 1 416 . 1 . 1 72 72 ASN CB C 13 38.682 0.000 . . . . . . A 68 ASN CB . 30824 1 417 . 1 . 1 72 72 ASN N N 15 118.344 0.000 . . . . . . A 68 ASN N . 30824 1 418 . 1 . 1 72 72 ASN ND2 N 15 112.599 0.000 . . . . . . A 68 ASN ND2 . 30824 1 419 . 1 . 1 73 73 VAL H H 1 8.893 0.002 . . . . . . A 69 VAL H . 30824 1 420 . 1 . 1 73 73 VAL HA H 1 4.051 0.005 . . . . . . A 69 VAL HA . 30824 1 421 . 1 . 1 73 73 VAL HB H 1 2.099 0.008 . . . . . . A 69 VAL HB . 30824 1 422 . 1 . 1 73 73 VAL HG11 H 1 1.037 0.007 . . . . . . A 69 VAL HG11 . 30824 1 423 . 1 . 1 73 73 VAL HG12 H 1 1.037 0.007 . . . . . . A 69 VAL HG12 . 30824 1 424 . 1 . 1 73 73 VAL HG13 H 1 1.037 0.007 . . . . . . A 69 VAL HG13 . 30824 1 425 . 1 . 1 73 73 VAL HG21 H 1 0.908 0.004 . . . . . . A 69 VAL HG21 . 30824 1 426 . 1 . 1 73 73 VAL HG22 H 1 0.908 0.004 . . . . . . A 69 VAL HG22 . 30824 1 427 . 1 . 1 73 73 VAL HG23 H 1 0.908 0.004 . . . . . . A 69 VAL HG23 . 30824 1 428 . 1 . 1 73 73 VAL CA C 13 62.798 0.000 . . . . . . A 69 VAL CA . 30824 1 429 . 1 . 1 73 73 VAL CB C 13 30.742 0.000 . . . . . . A 69 VAL CB . 30824 1 430 . 1 . 1 73 73 VAL CG1 C 13 21.767 0.000 . . . . . . A 69 VAL CG1 . 30824 1 431 . 1 . 1 73 73 VAL CG2 C 13 21.111 0.000 . . . . . . A 69 VAL CG2 . 30824 1 432 . 1 . 1 73 73 VAL N N 15 127.258 0.000 . . . . . . A 69 VAL N . 30824 1 433 . 1 . 1 74 74 GLU H H 1 8.312 0.005 . . . . . . A 70 GLU H . 30824 1 434 . 1 . 1 74 74 GLU HA H 1 4.471 0.000 . . . . . . A 70 GLU HA . 30824 1 435 . 1 . 1 74 74 GLU HB2 H 1 2.339 0.003 . . . . . . A 70 GLU HB2 . 30824 1 436 . 1 . 1 74 74 GLU HB3 H 1 2.490 0.000 . . . . . . A 70 GLU HB3 . 30824 1 437 . 1 . 1 74 74 GLU HG2 H 1 2.502 0.002 . . . . . . A 70 GLU HG2 . 30824 1 438 . 1 . 1 74 74 GLU HG3 H 1 2.340 0.000 . . . . . . A 70 GLU HG3 . 30824 1 439 . 1 . 1 74 74 GLU CG C 13 37.600 0.000 . . . . . . A 70 GLU CG . 30824 1 440 . 1 . 1 74 74 GLU N N 15 129.330 0.000 . . . . . . A 70 GLU N . 30824 1 441 . 1 . 1 75 75 ASP H H 1 8.036 0.000 . . . . . . A 71 ASP H . 30824 1 442 . 1 . 1 75 75 ASP HA H 1 5.113 0.003 . . . . . . A 71 ASP HA . 30824 1 443 . 1 . 1 75 75 ASP HB2 H 1 2.469 0.000 . . . . . . A 71 ASP HB2 . 30824 1 444 . 1 . 1 75 75 ASP HB3 H 1 2.730 0.000 . . . . . . A 71 ASP HB3 . 30824 1 445 . 1 . 1 75 75 ASP CA C 13 52.974 0.000 . . . . . . A 71 ASP CA . 30824 1 446 . 1 . 1 75 75 ASP N N 15 117.320 0.000 . . . . . . A 71 ASP N . 30824 1 447 . 1 . 1 76 76 ASP H H 1 8.585 0.001 . . . . . . A 72 ASP H . 30824 1 448 . 1 . 1 76 76 ASP HA H 1 5.019 0.001 . . . . . . A 72 ASP HA . 30824 1 449 . 1 . 1 76 76 ASP HB2 H 1 2.727 0.001 . . . . . . A 72 ASP HB2 . 30824 1 450 . 1 . 1 76 76 ASP HB3 H 1 2.474 0.001 . . . . . . A 72 ASP HB3 . 30824 1 451 . 1 . 1 76 76 ASP CB C 13 40.737 0.000 . . . . . . A 72 ASP CB . 30824 1 452 . 1 . 1 76 76 ASP N N 15 121.490 0.000 . . . . . . A 72 ASP N . 30824 1 453 . 1 . 1 77 77 LEU H H 1 9.256 0.000 . . . . . . A 73 LEU H . 30824 1 454 . 1 . 1 77 77 LEU HA H 1 4.745 0.004 . . . . . . A 73 LEU HA . 30824 1 455 . 1 . 1 77 77 LEU HB2 H 1 2.000 0.004 . . . . . . A 73 LEU HB2 . 30824 1 456 . 1 . 1 77 77 LEU HB3 H 1 1.519 0.001 . . . . . . A 73 LEU HB3 . 30824 1 457 . 1 . 1 77 77 LEU HG H 1 1.834 0.004 . . . . . . A 73 LEU HG . 30824 1 458 . 1 . 1 77 77 LEU HD11 H 1 0.974 0.001 . . . . . . A 73 LEU HD11 . 30824 1 459 . 1 . 1 77 77 LEU HD12 H 1 0.974 0.001 . . . . . . A 73 LEU HD12 . 30824 1 460 . 1 . 1 77 77 LEU HD13 H 1 0.974 0.001 . . . . . . A 73 LEU HD13 . 30824 1 461 . 1 . 1 77 77 LEU HD21 H 1 1.003 0.003 . . . . . . A 73 LEU HD21 . 30824 1 462 . 1 . 1 77 77 LEU HD22 H 1 1.003 0.003 . . . . . . A 73 LEU HD22 . 30824 1 463 . 1 . 1 77 77 LEU HD23 H 1 1.003 0.003 . . . . . . A 73 LEU HD23 . 30824 1 464 . 1 . 1 77 77 LEU CB C 13 44.221 0.037 . . . . . . A 73 LEU CB . 30824 1 465 . 1 . 1 77 77 LEU CG C 13 27.015 0.000 . . . . . . A 73 LEU CG . 30824 1 466 . 1 . 1 77 77 LEU CD1 C 13 24.193 0.000 . . . . . . A 73 LEU CD1 . 30824 1 467 . 1 . 1 77 77 LEU CD2 C 13 25.916 0.000 . . . . . . A 73 LEU CD2 . 30824 1 468 . 1 . 1 77 77 LEU N N 15 126.565 0.000 . . . . . . A 73 LEU N . 30824 1 469 . 1 . 1 78 78 ILE H H 1 8.414 0.006 . . . . . . A 74 ILE H . 30824 1 470 . 1 . 1 78 78 ILE HA H 1 4.206 0.083 . . . . . . A 74 ILE HA . 30824 1 471 . 1 . 1 78 78 ILE HB H 1 1.574 0.009 . . . . . . A 74 ILE HB . 30824 1 472 . 1 . 1 78 78 ILE HG12 H 1 -0.047 0.001 . . . . . . A 74 ILE HG12 . 30824 1 473 . 1 . 1 78 78 ILE HG13 H 1 1.237 0.004 . . . . . . A 74 ILE HG13 . 30824 1 474 . 1 . 1 78 78 ILE HG21 H 1 0.511 0.004 . . . . . . A 74 ILE HG21 . 30824 1 475 . 1 . 1 78 78 ILE HG22 H 1 0.511 0.004 . . . . . . A 74 ILE HG22 . 30824 1 476 . 1 . 1 78 78 ILE HG23 H 1 0.511 0.004 . . . . . . A 74 ILE HG23 . 30824 1 477 . 1 . 1 78 78 ILE HD11 H 1 0.649 0.004 . . . . . . A 74 ILE HD11 . 30824 1 478 . 1 . 1 78 78 ILE HD12 H 1 0.649 0.004 . . . . . . A 74 ILE HD12 . 30824 1 479 . 1 . 1 78 78 ILE HD13 H 1 0.649 0.004 . . . . . . A 74 ILE HD13 . 30824 1 480 . 1 . 1 78 78 ILE CB C 13 36.940 0.000 . . . . . . A 74 ILE CB . 30824 1 481 . 1 . 1 78 78 ILE CG1 C 13 27.601 0.039 . . . . . . A 74 ILE CG1 . 30824 1 482 . 1 . 1 78 78 ILE CG2 C 13 18.498 0.000 . . . . . . A 74 ILE CG2 . 30824 1 483 . 1 . 1 78 78 ILE CD1 C 13 12.904 0.000 . . . . . . A 74 ILE CD1 . 30824 1 484 . 1 . 1 78 78 ILE N N 15 124.099 0.000 . . . . . . A 74 ILE N . 30824 1 485 . 1 . 1 79 79 ILE H H 1 8.150 0.009 . . . . . . A 75 ILE H . 30824 1 486 . 1 . 1 79 79 ILE HA H 1 4.336 0.003 . . . . . . A 75 ILE HA . 30824 1 487 . 1 . 1 79 79 ILE HB H 1 1.513 0.004 . . . . . . A 75 ILE HB . 30824 1 488 . 1 . 1 79 79 ILE HG12 H 1 1.321 0.000 . . . . . . A 75 ILE HG12 . 30824 1 489 . 1 . 1 79 79 ILE HG13 H 1 1.413 0.000 . . . . . . A 75 ILE HG13 . 30824 1 490 . 1 . 1 79 79 ILE HG21 H 1 0.948 0.013 . . . . . . A 75 ILE HG21 . 30824 1 491 . 1 . 1 79 79 ILE HG22 H 1 0.948 0.013 . . . . . . A 75 ILE HG22 . 30824 1 492 . 1 . 1 79 79 ILE HG23 H 1 0.948 0.013 . . . . . . A 75 ILE HG23 . 30824 1 493 . 1 . 1 79 79 ILE HD11 H 1 0.763 0.007 . . . . . . A 75 ILE HD11 . 30824 1 494 . 1 . 1 79 79 ILE HD12 H 1 0.763 0.007 . . . . . . A 75 ILE HD12 . 30824 1 495 . 1 . 1 79 79 ILE HD13 H 1 0.763 0.007 . . . . . . A 75 ILE HD13 . 30824 1 496 . 1 . 1 79 79 ILE CB C 13 40.211 0.000 . . . . . . A 75 ILE CB . 30824 1 497 . 1 . 1 79 79 ILE CG2 C 13 20.127 0.000 . . . . . . A 75 ILE CG2 . 30824 1 498 . 1 . 1 79 79 ILE CD1 C 13 13.014 0.000 . . . . . . A 75 ILE CD1 . 30824 1 499 . 1 . 1 79 79 ILE N N 15 129.221 0.000 . . . . . . A 75 ILE N . 30824 1 500 . 1 . 1 80 80 PHE H H 1 9.275 0.002 . . . . . . A 76 PHE H . 30824 1 501 . 1 . 1 80 80 PHE HB2 H 1 3.028 0.000 . . . . . . A 76 PHE HB2 . 30824 1 502 . 1 . 1 80 80 PHE HB3 H 1 3.195 0.000 . . . . . . A 76 PHE HB3 . 30824 1 503 . 1 . 1 80 80 PHE HD1 H 1 7.461 0.000 . . . . . . A 76 PHE HD1 . 30824 1 504 . 1 . 1 80 80 PHE HD2 H 1 7.461 0.000 . . . . . . A 76 PHE HD2 . 30824 1 505 . 1 . 1 80 80 PHE HE1 H 1 7.343 0.000 . . . . . . A 76 PHE HE1 . 30824 1 506 . 1 . 1 80 80 PHE HE2 H 1 7.343 0.000 . . . . . . A 76 PHE HE2 . 30824 1 507 . 1 . 1 80 80 PHE HZ H 1 7.261 0.009 . . . . . . A 76 PHE HZ . 30824 1 508 . 1 . 1 80 80 PHE CE1 C 13 131.390 0.000 . . . . . . A 76 PHE CE1 . 30824 1 509 . 1 . 1 80 80 PHE CE2 C 13 131.390 0.000 . . . . . . A 76 PHE CE2 . 30824 1 510 . 1 . 1 80 80 PHE CZ C 13 129.383 0.000 . . . . . . A 76 PHE CZ . 30824 1 511 . 1 . 1 80 80 PHE N N 15 130.210 0.000 . . . . . . A 76 PHE N . 30824 1 512 . 1 . 1 82 82 ASP H H 1 9.132 0.000 . . . . . . A 78 ASP H . 30824 1 513 . 1 . 1 82 82 ASP HA H 1 4.346 0.003 . . . . . . A 78 ASP HA . 30824 1 514 . 1 . 1 82 82 ASP HB2 H 1 2.973 0.005 . . . . . . A 78 ASP HB2 . 30824 1 515 . 1 . 1 82 82 ASP HB3 H 1 2.884 0.003 . . . . . . A 78 ASP HB3 . 30824 1 516 . 1 . 1 82 82 ASP CA C 13 56.250 0.000 . . . . . . A 78 ASP CA . 30824 1 517 . 1 . 1 82 82 ASP CB C 13 40.348 0.013 . . . . . . A 78 ASP CB . 30824 1 518 . 1 . 1 82 82 ASP N N 15 119.397 0.000 . . . . . . A 78 ASP N . 30824 1 519 . 1 . 1 83 83 ASP H H 1 8.234 0.005 . . . . . . A 79 ASP H . 30824 1 520 . 1 . 1 83 83 ASP HA H 1 4.647 0.001 . . . . . . A 79 ASP HA . 30824 1 521 . 1 . 1 83 83 ASP HB2 H 1 2.893 0.001 . . . . . . A 79 ASP HB2 . 30824 1 522 . 1 . 1 83 83 ASP HB3 H 1 3.171 0.000 . . . . . . A 79 ASP HB3 . 30824 1 523 . 1 . 1 83 83 ASP N N 15 120.038 0.000 . . . . . . A 79 ASP N . 30824 1 524 . 1 . 1 84 84 CYS H H 1 9.337 0.006 . . . . . . A 80 CYS H . 30824 1 525 . 1 . 1 84 84 CYS HA H 1 5.323 0.000 . . . . . . A 80 CYS HA . 30824 1 526 . 1 . 1 84 84 CYS CA C 13 56.899 0.000 . . . . . . A 80 CYS CA . 30824 1 527 . 1 . 1 84 84 CYS N N 15 116.025 0.000 . . . . . . A 80 CYS N . 30824 1 528 . 1 . 1 85 85 GLU H H 1 8.158 0.014 . . . . . . A 81 GLU H . 30824 1 529 . 1 . 1 85 85 GLU HA H 1 4.521 0.009 . . . . . . A 81 GLU HA . 30824 1 530 . 1 . 1 85 85 GLU HB2 H 1 1.851 0.002 . . . . . . A 81 GLU HB2 . 30824 1 531 . 1 . 1 85 85 GLU HB3 H 1 1.851 0.002 . . . . . . A 81 GLU HB3 . 30824 1 532 . 1 . 1 85 85 GLU HG2 H 1 2.049 0.004 . . . . . . A 81 GLU HG2 . 30824 1 533 . 1 . 1 85 85 GLU HG3 H 1 2.049 0.004 . . . . . . A 81 GLU HG3 . 30824 1 534 . 1 . 1 85 85 GLU CA C 13 54.526 0.000 . . . . . . A 81 GLU CA . 30824 1 535 . 1 . 1 85 85 GLU CB C 13 33.772 0.000 . . . . . . A 81 GLU CB . 30824 1 536 . 1 . 1 85 85 GLU CG C 13 35.223 0.000 . . . . . . A 81 GLU CG . 30824 1 537 . 1 . 1 85 85 GLU N N 15 117.029 0.000 . . . . . . A 81 GLU N . 30824 1 538 . 1 . 1 86 86 PHE H H 1 9.334 0.000 . . . . . . A 82 PHE H . 30824 1 539 . 1 . 1 86 86 PHE HA H 1 6.252 0.000 . . . . . . A 82 PHE HA . 30824 1 540 . 1 . 1 86 86 PHE HD1 H 1 7.393 0.000 . . . . . . A 82 PHE HD1 . 30824 1 541 . 1 . 1 86 86 PHE HD2 H 1 7.393 0.000 . . . . . . A 82 PHE HD2 . 30824 1 542 . 1 . 1 86 86 PHE HE1 H 1 6.967 0.000 . . . . . . A 82 PHE HE1 . 30824 1 543 . 1 . 1 86 86 PHE HE2 H 1 6.967 0.000 . . . . . . A 82 PHE HE2 . 30824 1 544 . 1 . 1 86 86 PHE HZ H 1 6.584 0.002 . . . . . . A 82 PHE HZ . 30824 1 545 . 1 . 1 86 86 PHE CA C 13 54.728 0.000 . . . . . . A 82 PHE CA . 30824 1 546 . 1 . 1 86 86 PHE N N 15 127.723 0.000 . . . . . . A 82 PHE N . 30824 1 547 . 1 . 1 87 87 LYS H H 1 8.809 0.000 . . . . . . A 83 LYS H . 30824 1 548 . 1 . 1 87 87 LYS HA H 1 4.835 0.000 . . . . . . A 83 LYS HA . 30824 1 549 . 1 . 1 87 87 LYS HB2 H 1 1.750 0.002 . . . . . . A 83 LYS HB2 . 30824 1 550 . 1 . 1 87 87 LYS HB3 H 1 1.614 0.003 . . . . . . A 83 LYS HB3 . 30824 1 551 . 1 . 1 87 87 LYS HG2 H 1 1.226 0.006 . . . . . . A 83 LYS HG2 . 30824 1 552 . 1 . 1 87 87 LYS HG3 H 1 1.226 0.006 . . . . . . A 83 LYS HG3 . 30824 1 553 . 1 . 1 87 87 LYS HD2 H 1 1.531 0.004 . . . . . . A 83 LYS HD2 . 30824 1 554 . 1 . 1 87 87 LYS HD3 H 1 1.531 0.004 . . . . . . A 83 LYS HD3 . 30824 1 555 . 1 . 1 87 87 LYS HE2 H 1 2.863 0.004 . . . . . . A 83 LYS HE2 . 30824 1 556 . 1 . 1 87 87 LYS HE3 H 1 2.733 0.004 . . . . . . A 83 LYS HE3 . 30824 1 557 . 1 . 1 87 87 LYS CB C 13 36.269 0.012 . . . . . . A 83 LYS CB . 30824 1 558 . 1 . 1 87 87 LYS CG C 13 23.595 0.000 . . . . . . A 83 LYS CG . 30824 1 559 . 1 . 1 87 87 LYS CD C 13 29.019 0.000 . . . . . . A 83 LYS CD . 30824 1 560 . 1 . 1 87 87 LYS CE C 13 41.771 0.000 . . . . . . A 83 LYS CE . 30824 1 561 . 1 . 1 87 87 LYS N N 15 124.450 0.000 . . . . . . A 83 LYS N . 30824 1 562 . 1 . 1 88 88 ARG H H 1 8.906 0.000 . . . . . . A 84 ARG H . 30824 1 563 . 1 . 1 88 88 ARG HA H 1 3.139 0.007 . . . . . . A 84 ARG HA . 30824 1 564 . 1 . 1 88 88 ARG HB2 H 1 1.538 0.000 . . . . . . A 84 ARG HB2 . 30824 1 565 . 1 . 1 88 88 ARG HE H 1 7.296 0.000 . . . . . . A 84 ARG HE . 30824 1 566 . 1 . 1 88 88 ARG CA C 13 55.160 0.000 . . . . . . A 84 ARG CA . 30824 1 567 . 1 . 1 88 88 ARG N N 15 124.905 0.000 . . . . . . A 84 ARG N . 30824 1 568 . 1 . 1 88 88 ARG NE N 15 84.510 0.000 . . . . . . A 84 ARG NE . 30824 1 569 . 1 . 1 89 89 VAL HG11 H 1 1.021 0.000 . . . . . . A 85 VAL HG11 . 30824 1 570 . 1 . 1 89 89 VAL HG12 H 1 1.021 0.000 . . . . . . A 85 VAL HG12 . 30824 1 571 . 1 . 1 89 89 VAL HG13 H 1 1.021 0.000 . . . . . . A 85 VAL HG13 . 30824 1 572 . 1 . 1 89 89 VAL HG21 H 1 1.168 0.000 . . . . . . A 85 VAL HG21 . 30824 1 573 . 1 . 1 89 89 VAL HG22 H 1 1.168 0.000 . . . . . . A 85 VAL HG22 . 30824 1 574 . 1 . 1 89 89 VAL HG23 H 1 1.168 0.000 . . . . . . A 85 VAL HG23 . 30824 1 575 . 1 . 1 89 89 VAL CG1 C 13 21.432 0.000 . . . . . . A 85 VAL CG1 . 30824 1 576 . 1 . 1 89 89 VAL CG2 C 13 24.712 0.000 . . . . . . A 85 VAL CG2 . 30824 1 577 . 1 . 1 90 90 PRO HA H 1 4.151 0.000 . . . . . . A 86 PRO HA . 30824 1 578 . 1 . 1 90 90 PRO HB2 H 1 2.245 0.000 . . . . . . A 86 PRO HB2 . 30824 1 579 . 1 . 1 90 90 PRO HB3 H 1 1.929 0.000 . . . . . . A 86 PRO HB3 . 30824 1 580 . 1 . 1 90 90 PRO CA C 13 64.417 0.000 . . . . . . A 86 PRO CA . 30824 1 581 . 1 . 1 92 92 CYS H H 1 7.150 0.000 . . . . . . A 88 CYS H . 30824 1 582 . 1 . 1 92 92 CYS HA H 1 4.150 0.000 . . . . . . A 88 CYS HA . 30824 1 583 . 1 . 1 92 92 CYS HB2 H 1 2.298 0.000 . . . . . . A 88 CYS HB2 . 30824 1 584 . 1 . 1 92 92 CYS HB3 H 1 2.298 0.000 . . . . . . A 88 CYS HB3 . 30824 1 585 . 1 . 1 92 92 CYS N N 15 120.832 0.000 . . . . . . A 88 CYS N . 30824 1 586 . 1 . 1 95 95 GLY H H 1 7.912 0.000 . . . . . . A 91 GLY H . 30824 1 587 . 1 . 1 95 95 GLY N N 15 109.101 0.000 . . . . . . A 91 GLY N . 30824 1 588 . 1 . 1 96 96 ARG HE H 1 9.662 0.000 . . . . . . A 92 ARG HE . 30824 1 589 . 1 . 1 96 96 ARG NE N 15 85.895 0.000 . . . . . . A 92 ARG NE . 30824 1 590 . 1 . 1 97 97 VAL HG21 H 1 1.321 0.000 . . . . . . A 93 VAL HG21 . 30824 1 591 . 1 . 1 97 97 VAL HG22 H 1 1.321 0.000 . . . . . . A 93 VAL HG22 . 30824 1 592 . 1 . 1 97 97 VAL HG23 H 1 1.321 0.000 . . . . . . A 93 VAL HG23 . 30824 1 593 . 1 . 1 97 97 VAL CG2 C 13 22.416 0.000 . . . . . . A 93 VAL CG2 . 30824 1 594 . 1 . 1 98 98 TYR H H 1 9.591 0.000 . . . . . . A 94 TYR H . 30824 1 595 . 1 . 1 98 98 TYR HD1 H 1 6.738 0.000 . . . . . . A 94 TYR HD1 . 30824 1 596 . 1 . 1 98 98 TYR HD2 H 1 6.738 0.000 . . . . . . A 94 TYR HD2 . 30824 1 597 . 1 . 1 98 98 TYR HE1 H 1 6.679 0.000 . . . . . . A 94 TYR HE1 . 30824 1 598 . 1 . 1 98 98 TYR HE2 H 1 6.679 0.000 . . . . . . A 94 TYR HE2 . 30824 1 599 . 1 . 1 98 98 TYR CD1 C 13 130.887 0.000 . . . . . . A 94 TYR CD1 . 30824 1 600 . 1 . 1 98 98 TYR CD2 C 13 130.887 0.000 . . . . . . A 94 TYR CD2 . 30824 1 601 . 1 . 1 98 98 TYR N N 15 127.961 0.000 . . . . . . A 94 TYR N . 30824 1 602 . 1 . 1 99 99 VAL H H 1 9.225 0.000 . . . . . . A 95 VAL H . 30824 1 603 . 1 . 1 99 99 VAL HG11 H 1 0.761 0.003 . . . . . . A 95 VAL HG11 . 30824 1 604 . 1 . 1 99 99 VAL HG12 H 1 0.761 0.003 . . . . . . A 95 VAL HG12 . 30824 1 605 . 1 . 1 99 99 VAL HG13 H 1 0.761 0.003 . . . . . . A 95 VAL HG13 . 30824 1 606 . 1 . 1 99 99 VAL HG21 H 1 -0.203 0.003 . . . . . . A 95 VAL HG21 . 30824 1 607 . 1 . 1 99 99 VAL HG22 H 1 -0.203 0.003 . . . . . . A 95 VAL HG22 . 30824 1 608 . 1 . 1 99 99 VAL HG23 H 1 -0.203 0.003 . . . . . . A 95 VAL HG23 . 30824 1 609 . 1 . 1 99 99 VAL CG1 C 13 19.083 0.000 . . . . . . A 95 VAL CG1 . 30824 1 610 . 1 . 1 99 99 VAL CG2 C 13 21.514 0.000 . . . . . . A 95 VAL CG2 . 30824 1 611 . 1 . 1 99 99 VAL N N 15 120.277 0.000 . . . . . . A 95 VAL N . 30824 1 612 . 1 . 1 100 100 LEU H H 1 9.279 0.000 . . . . . . A 96 LEU H . 30824 1 613 . 1 . 1 100 100 LEU HG H 1 0.774 0.001 . . . . . . A 96 LEU HG . 30824 1 614 . 1 . 1 100 100 LEU HD11 H 1 0.280 0.003 . . . . . . A 96 LEU HD11 . 30824 1 615 . 1 . 1 100 100 LEU HD12 H 1 0.280 0.003 . . . . . . A 96 LEU HD12 . 30824 1 616 . 1 . 1 100 100 LEU HD13 H 1 0.280 0.003 . . . . . . A 96 LEU HD13 . 30824 1 617 . 1 . 1 100 100 LEU HD21 H 1 -0.107 0.005 . . . . . . A 96 LEU HD21 . 30824 1 618 . 1 . 1 100 100 LEU HD22 H 1 -0.107 0.005 . . . . . . A 96 LEU HD22 . 30824 1 619 . 1 . 1 100 100 LEU HD23 H 1 -0.107 0.005 . . . . . . A 96 LEU HD23 . 30824 1 620 . 1 . 1 100 100 LEU CD1 C 13 22.423 0.000 . . . . . . A 96 LEU CD1 . 30824 1 621 . 1 . 1 100 100 LEU CD2 C 13 24.538 0.000 . . . . . . A 96 LEU CD2 . 30824 1 622 . 1 . 1 100 100 LEU N N 15 127.679 0.000 . . . . . . A 96 LEU N . 30824 1 623 . 1 . 1 101 101 LYS H H 1 8.980 0.000 . . . . . . A 97 LYS H . 30824 1 624 . 1 . 1 101 101 LYS HB2 H 1 1.814 0.000 . . . . . . A 97 LYS HB2 . 30824 1 625 . 1 . 1 101 101 LYS HB3 H 1 1.528 0.000 . . . . . . A 97 LYS HB3 . 30824 1 626 . 1 . 1 101 101 LYS HG2 H 1 1.068 0.000 . . . . . . A 97 LYS HG2 . 30824 1 627 . 1 . 1 101 101 LYS HD2 H 1 1.614 0.000 . . . . . . A 97 LYS HD2 . 30824 1 628 . 1 . 1 101 101 LYS N N 15 126.624 0.000 . . . . . . A 97 LYS N . 30824 1 629 . 1 . 1 102 102 PHE H H 1 8.117 0.000 . . . . . . A 98 PHE H . 30824 1 630 . 1 . 1 102 102 PHE HB2 H 1 3.117 0.000 . . . . . . A 98 PHE HB2 . 30824 1 631 . 1 . 1 102 102 PHE HB3 H 1 3.212 0.000 . . . . . . A 98 PHE HB3 . 30824 1 632 . 1 . 1 102 102 PHE HD1 H 1 7.221 0.003 . . . . . . A 98 PHE HD1 . 30824 1 633 . 1 . 1 102 102 PHE HD2 H 1 7.221 0.003 . . . . . . A 98 PHE HD2 . 30824 1 634 . 1 . 1 102 102 PHE HE1 H 1 7.060 0.007 . . . . . . A 98 PHE HE1 . 30824 1 635 . 1 . 1 102 102 PHE HE2 H 1 7.060 0.007 . . . . . . A 98 PHE HE2 . 30824 1 636 . 1 . 1 102 102 PHE HZ H 1 7.014 0.042 . . . . . . A 98 PHE HZ . 30824 1 637 . 1 . 1 102 102 PHE CZ C 13 130.743 0.000 . . . . . . A 98 PHE CZ . 30824 1 638 . 1 . 1 102 102 PHE N N 15 126.398 0.000 . . . . . . A 98 PHE N . 30824 1 639 . 1 . 1 103 103 LYS H H 1 8.518 0.000 . . . . . . A 99 LYS H . 30824 1 640 . 1 . 1 103 103 LYS HA H 1 3.945 0.004 . . . . . . A 99 LYS HA . 30824 1 641 . 1 . 1 103 103 LYS HB2 H 1 1.870 0.054 . . . . . . A 99 LYS HB2 . 30824 1 642 . 1 . 1 103 103 LYS HB3 H 1 1.785 0.004 . . . . . . A 99 LYS HB3 . 30824 1 643 . 1 . 1 103 103 LYS HG2 H 1 1.346 0.000 . . . . . . A 99 LYS HG2 . 30824 1 644 . 1 . 1 103 103 LYS HG3 H 1 1.346 0.000 . . . . . . A 99 LYS HG3 . 30824 1 645 . 1 . 1 103 103 LYS HD2 H 1 1.652 0.013 . . . . . . A 99 LYS HD2 . 30824 1 646 . 1 . 1 103 103 LYS HD3 H 1 1.652 0.013 . . . . . . A 99 LYS HD3 . 30824 1 647 . 1 . 1 103 103 LYS HE2 H 1 2.821 0.004 . . . . . . A 99 LYS HE2 . 30824 1 648 . 1 . 1 103 103 LYS HE3 H 1 2.821 0.004 . . . . . . A 99 LYS HE3 . 30824 1 649 . 1 . 1 103 103 LYS CA C 13 59.063 0.000 . . . . . . A 99 LYS CA . 30824 1 650 . 1 . 1 103 103 LYS CB C 13 32.121 0.000 . . . . . . A 99 LYS CB . 30824 1 651 . 1 . 1 103 103 LYS CG C 13 25.432 0.000 . . . . . . A 99 LYS CG . 30824 1 652 . 1 . 1 103 103 LYS CD C 13 28.674 0.040 . . . . . . A 99 LYS CD . 30824 1 653 . 1 . 1 103 103 LYS CE C 13 41.427 0.000 . . . . . . A 99 LYS CE . 30824 1 654 . 1 . 1 103 103 LYS N N 15 123.570 0.000 . . . . . . A 99 LYS N . 30824 1 655 . 1 . 1 104 104 ALA H H 1 9.085 0.000 . . . . . . A 100 ALA H . 30824 1 656 . 1 . 1 104 104 ALA HA H 1 4.553 0.006 . . . . . . A 100 ALA HA . 30824 1 657 . 1 . 1 104 104 ALA HB1 H 1 1.435 0.003 . . . . . . A 100 ALA HB1 . 30824 1 658 . 1 . 1 104 104 ALA HB2 H 1 1.435 0.003 . . . . . . A 100 ALA HB2 . 30824 1 659 . 1 . 1 104 104 ALA HB3 H 1 1.435 0.003 . . . . . . A 100 ALA HB3 . 30824 1 660 . 1 . 1 104 104 ALA CA C 13 51.459 0.000 . . . . . . A 100 ALA CA . 30824 1 661 . 1 . 1 104 104 ALA CB C 13 18.993 0.000 . . . . . . A 100 ALA CB . 30824 1 662 . 1 . 1 104 104 ALA N N 15 121.741 0.000 . . . . . . A 100 ALA N . 30824 1 663 . 1 . 1 105 105 GLY H H 1 8.136 0.000 . . . . . . A 101 GLY H . 30824 1 664 . 1 . 1 105 105 GLY HA2 H 1 4.038 0.003 . . . . . . A 101 GLY HA2 . 30824 1 665 . 1 . 1 105 105 GLY HA3 H 1 4.038 0.003 . . . . . . A 101 GLY HA3 . 30824 1 666 . 1 . 1 105 105 GLY CA C 13 44.810 0.000 . . . . . . A 101 GLY CA . 30824 1 667 . 1 . 1 105 105 GLY N N 15 108.153 0.000 . . . . . . A 101 GLY N . 30824 1 668 . 1 . 1 106 106 SER H H 1 8.319 0.000 . . . . . . A 102 SER H . 30824 1 669 . 1 . 1 106 106 SER N N 15 115.661 0.000 . . . . . . A 102 SER N . 30824 1 670 . 1 . 1 107 107 LYS H H 1 8.042 0.000 . . . . . . A 103 LYS H . 30824 1 671 . 1 . 1 107 107 LYS HA H 1 4.222 0.004 . . . . . . A 103 LYS HA . 30824 1 672 . 1 . 1 107 107 LYS HB2 H 1 1.492 0.006 . . . . . . A 103 LYS HB2 . 30824 1 673 . 1 . 1 107 107 LYS HB3 H 1 1.403 0.000 . . . . . . A 103 LYS HB3 . 30824 1 674 . 1 . 1 107 107 LYS HG2 H 1 1.283 0.003 . . . . . . A 103 LYS HG2 . 30824 1 675 . 1 . 1 107 107 LYS HG3 H 1 1.283 0.003 . . . . . . A 103 LYS HG3 . 30824 1 676 . 1 . 1 107 107 LYS HD2 H 1 1.161 0.006 . . . . . . A 103 LYS HD2 . 30824 1 677 . 1 . 1 107 107 LYS HD3 H 1 1.026 0.014 . . . . . . A 103 LYS HD3 . 30824 1 678 . 1 . 1 107 107 LYS HE2 H 1 2.522 0.012 . . . . . . A 103 LYS HE2 . 30824 1 679 . 1 . 1 107 107 LYS HE3 H 1 2.483 0.018 . . . . . . A 103 LYS HE3 . 30824 1 680 . 1 . 1 107 107 LYS CA C 13 57.628 0.000 . . . . . . A 103 LYS CA . 30824 1 681 . 1 . 1 107 107 LYS CB C 13 32.121 0.000 . . . . . . A 103 LYS CB . 30824 1 682 . 1 . 1 107 107 LYS CG C 13 24.538 0.000 . . . . . . A 103 LYS CG . 30824 1 683 . 1 . 1 107 107 LYS CD C 13 28.361 0.029 . . . . . . A 103 LYS CD . 30824 1 684 . 1 . 1 107 107 LYS CE C 13 41.082 0.000 . . . . . . A 103 LYS CE . 30824 1 685 . 1 . 1 107 107 LYS N N 15 123.625 0.000 . . . . . . A 103 LYS N . 30824 1 686 . 1 . 1 108 108 ARG H H 1 8.422 0.000 . . . . . . A 104 ARG H . 30824 1 687 . 1 . 1 108 108 ARG HA H 1 5.075 0.000 . . . . . . A 104 ARG HA . 30824 1 688 . 1 . 1 108 108 ARG HB2 H 1 1.510 0.000 . . . . . . A 104 ARG HB2 . 30824 1 689 . 1 . 1 108 108 ARG HB3 H 1 1.510 0.000 . . . . . . A 104 ARG HB3 . 30824 1 690 . 1 . 1 108 108 ARG HG2 H 1 1.661 0.000 . . . . . . A 104 ARG HG2 . 30824 1 691 . 1 . 1 108 108 ARG HG3 H 1 1.661 0.000 . . . . . . A 104 ARG HG3 . 30824 1 692 . 1 . 1 108 108 ARG N N 15 125.633 0.000 . . . . . . A 104 ARG N . 30824 1 693 . 1 . 1 109 109 LEU H H 1 8.425 0.000 . . . . . . A 105 LEU H . 30824 1 694 . 1 . 1 109 109 LEU HA H 1 4.741 0.001 . . . . . . A 105 LEU HA . 30824 1 695 . 1 . 1 109 109 LEU HB2 H 1 1.572 0.007 . . . . . . A 105 LEU HB2 . 30824 1 696 . 1 . 1 109 109 LEU HG H 1 1.600 0.000 . . . . . . A 105 LEU HG . 30824 1 697 . 1 . 1 109 109 LEU HD11 H 1 0.974 0.001 . . . . . . A 105 LEU HD11 . 30824 1 698 . 1 . 1 109 109 LEU HD12 H 1 0.974 0.001 . . . . . . A 105 LEU HD12 . 30824 1 699 . 1 . 1 109 109 LEU HD13 H 1 0.974 0.001 . . . . . . A 105 LEU HD13 . 30824 1 700 . 1 . 1 109 109 LEU HD21 H 1 0.996 0.003 . . . . . . A 105 LEU HD21 . 30824 1 701 . 1 . 1 109 109 LEU HD22 H 1 0.996 0.003 . . . . . . A 105 LEU HD22 . 30824 1 702 . 1 . 1 109 109 LEU HD23 H 1 0.996 0.003 . . . . . . A 105 LEU HD23 . 30824 1 703 . 1 . 1 109 109 LEU CA C 13 53.148 0.000 . . . . . . A 105 LEU CA . 30824 1 704 . 1 . 1 109 109 LEU CG C 13 27.985 0.000 . . . . . . A 105 LEU CG . 30824 1 705 . 1 . 1 109 109 LEU CD1 C 13 24.193 0.000 . . . . . . A 105 LEU CD1 . 30824 1 706 . 1 . 1 109 109 LEU CD2 C 13 25.407 0.000 . . . . . . A 105 LEU CD2 . 30824 1 707 . 1 . 1 109 109 LEU N N 15 122.927 0.000 . . . . . . A 105 LEU N . 30824 1 708 . 1 . 1 110 110 PHE HA H 1 5.209 0.000 . . . . . . A 106 PHE HA . 30824 1 709 . 1 . 1 111 111 PHE H H 1 9.650 0.000 . . . . . . A 107 PHE H . 30824 1 710 . 1 . 1 111 111 PHE HA H 1 5.785 0.000 . . . . . . A 107 PHE HA . 30824 1 711 . 1 . 1 111 111 PHE HD1 H 1 7.215 0.000 . . . . . . A 107 PHE HD1 . 30824 1 712 . 1 . 1 111 111 PHE HD2 H 1 7.215 0.000 . . . . . . A 107 PHE HD2 . 30824 1 713 . 1 . 1 111 111 PHE N N 15 119.662 0.000 . . . . . . A 107 PHE N . 30824 1 714 . 1 . 1 112 112 TRP H H 1 9.232 0.000 . . . . . . A 108 TRP H . 30824 1 715 . 1 . 1 112 112 TRP HA H 1 5.779 0.000 . . . . . . A 108 TRP HA . 30824 1 716 . 1 . 1 112 112 TRP HD1 H 1 6.683 0.003 . . . . . . A 108 TRP HD1 . 30824 1 717 . 1 . 1 112 112 TRP HE1 H 1 10.103 0.000 . . . . . . A 108 TRP HE1 . 30824 1 718 . 1 . 1 112 112 TRP HH2 H 1 7.106 0.000 . . . . . . A 108 TRP HH2 . 30824 1 719 . 1 . 1 112 112 TRP CH2 C 13 124.206 0.000 . . . . . . A 108 TRP CH2 . 30824 1 720 . 1 . 1 112 112 TRP N N 15 118.975 0.000 . . . . . . A 108 TRP N . 30824 1 721 . 1 . 1 112 112 TRP NE1 N 15 129.738 0.000 . . . . . . A 108 TRP NE1 . 30824 1 722 . 1 . 1 113 113 MET H H 1 9.072 0.000 . . . . . . A 109 MET H . 30824 1 723 . 1 . 1 113 113 MET HA H 1 4.537 0.000 . . . . . . A 109 MET HA . 30824 1 724 . 1 . 1 113 113 MET HE1 H 1 1.292 0.000 . . . . . . A 109 MET HE1 . 30824 1 725 . 1 . 1 113 113 MET HE2 H 1 1.292 0.000 . . . . . . A 109 MET HE2 . 30824 1 726 . 1 . 1 113 113 MET HE3 H 1 1.292 0.000 . . . . . . A 109 MET HE3 . 30824 1 727 . 1 . 1 113 113 MET CE C 13 16.708 0.000 . . . . . . A 109 MET CE . 30824 1 728 . 1 . 1 113 113 MET N N 15 120.580 0.000 . . . . . . A 109 MET N . 30824 1 729 . 1 . 1 114 114 GLN H H 1 8.422 0.000 . . . . . . A 110 GLN H . 30824 1 730 . 1 . 1 114 114 GLN N N 15 117.751 0.000 . . . . . . A 110 GLN N . 30824 1 731 . 1 . 1 115 115 GLU H H 1 7.608 0.000 . . . . . . A 111 GLU H . 30824 1 732 . 1 . 1 115 115 GLU HA H 1 4.393 0.000 . . . . . . A 111 GLU HA . 30824 1 733 . 1 . 1 115 115 GLU HB2 H 1 2.626 0.000 . . . . . . A 111 GLU HB2 . 30824 1 734 . 1 . 1 115 115 GLU HG2 H 1 2.850 0.000 . . . . . . A 111 GLU HG2 . 30824 1 735 . 1 . 1 115 115 GLU N N 15 123.794 0.000 . . . . . . A 111 GLU N . 30824 1 736 . 1 . 1 116 116 PRO HA H 1 4.387 0.004 . . . . . . A 112 PRO HA . 30824 1 737 . 1 . 1 116 116 PRO HB2 H 1 2.446 0.004 . . . . . . A 112 PRO HB2 . 30824 1 738 . 1 . 1 116 116 PRO HB3 H 1 2.072 0.000 . . . . . . A 112 PRO HB3 . 30824 1 739 . 1 . 1 116 116 PRO HG2 H 1 2.211 0.002 . . . . . . A 112 PRO HG2 . 30824 1 740 . 1 . 1 116 116 PRO HG3 H 1 2.149 0.002 . . . . . . A 112 PRO HG3 . 30824 1 741 . 1 . 1 116 116 PRO HD2 H 1 3.857 0.000 . . . . . . A 112 PRO HD2 . 30824 1 742 . 1 . 1 116 116 PRO HD3 H 1 4.139 0.000 . . . . . . A 112 PRO HD3 . 30824 1 743 . 1 . 1 116 116 PRO CA C 13 64.666 0.000 . . . . . . A 112 PRO CA . 30824 1 744 . 1 . 1 116 116 PRO CB C 13 32.097 0.023 . . . . . . A 112 PRO CB . 30824 1 745 . 1 . 1 116 116 PRO CG C 13 27.283 0.000 . . . . . . A 112 PRO CG . 30824 1 746 . 1 . 1 117 117 LYS H H 1 8.024 0.000 . . . . . . A 113 LYS H . 30824 1 747 . 1 . 1 117 117 LYS HA H 1 4.788 0.007 . . . . . . A 113 LYS HA . 30824 1 748 . 1 . 1 117 117 LYS HB2 H 1 2.028 0.001 . . . . . . A 113 LYS HB2 . 30824 1 749 . 1 . 1 117 117 LYS HB3 H 1 1.908 0.002 . . . . . . A 113 LYS HB3 . 30824 1 750 . 1 . 1 117 117 LYS HG2 H 1 1.536 0.000 . . . . . . A 113 LYS HG2 . 30824 1 751 . 1 . 1 117 117 LYS HG3 H 1 1.462 0.001 . . . . . . A 113 LYS HG3 . 30824 1 752 . 1 . 1 117 117 LYS HD2 H 1 1.752 0.006 . . . . . . A 113 LYS HD2 . 30824 1 753 . 1 . 1 117 117 LYS HD3 H 1 1.752 0.006 . . . . . . A 113 LYS HD3 . 30824 1 754 . 1 . 1 117 117 LYS HE2 H 1 3.029 0.004 . . . . . . A 113 LYS HE2 . 30824 1 755 . 1 . 1 117 117 LYS HE3 H 1 3.029 0.004 . . . . . . A 113 LYS HE3 . 30824 1 756 . 1 . 1 117 117 LYS CB C 13 33.107 0.000 . . . . . . A 113 LYS CB . 30824 1 757 . 1 . 1 117 117 LYS CG C 13 24.748 0.000 . . . . . . A 113 LYS CG . 30824 1 758 . 1 . 1 117 117 LYS CD C 13 28.843 0.000 . . . . . . A 113 LYS CD . 30824 1 759 . 1 . 1 117 117 LYS CE C 13 42.805 0.000 . . . . . . A 113 LYS CE . 30824 1 760 . 1 . 1 117 117 LYS N N 15 115.695 0.000 . . . . . . A 113 LYS N . 30824 1 761 . 1 . 1 118 118 THR H H 1 8.699 0.000 . . . . . . A 114 THR H . 30824 1 762 . 1 . 1 118 118 THR HA H 1 4.335 0.003 . . . . . . A 114 THR HA . 30824 1 763 . 1 . 1 118 118 THR HB H 1 4.503 0.001 . . . . . . A 114 THR HB . 30824 1 764 . 1 . 1 118 118 THR HG21 H 1 1.230 0.002 . . . . . . A 114 THR HG21 . 30824 1 765 . 1 . 1 118 118 THR HG22 H 1 1.230 0.002 . . . . . . A 114 THR HG22 . 30824 1 766 . 1 . 1 118 118 THR HG23 H 1 1.230 0.002 . . . . . . A 114 THR HG23 . 30824 1 767 . 1 . 1 118 118 THR CA C 13 62.454 0.000 . . . . . . A 114 THR CA . 30824 1 768 . 1 . 1 118 118 THR CB C 13 68.658 0.000 . . . . . . A 114 THR CB . 30824 1 769 . 1 . 1 118 118 THR CG2 C 13 20.643 0.000 . . . . . . A 114 THR CG2 . 30824 1 770 . 1 . 1 118 118 THR N N 15 112.769 0.000 . . . . . . A 114 THR N . 30824 1 771 . 1 . 1 119 119 ASP H H 1 8.362 0.000 . . . . . . A 115 ASP H . 30824 1 772 . 1 . 1 119 119 ASP HA H 1 4.307 0.003 . . . . . . A 115 ASP HA . 30824 1 773 . 1 . 1 119 119 ASP HB2 H 1 2.717 0.004 . . . . . . A 115 ASP HB2 . 30824 1 774 . 1 . 1 119 119 ASP HB3 H 1 2.685 0.004 . . . . . . A 115 ASP HB3 . 30824 1 775 . 1 . 1 119 119 ASP CB C 13 39.881 0.000 . . . . . . A 115 ASP CB . 30824 1 776 . 1 . 1 119 119 ASP N N 15 119.673 0.000 . . . . . . A 115 ASP N . 30824 1 777 . 1 . 1 120 120 GLN H H 1 8.325 0.005 . . . . . . A 116 GLN H . 30824 1 778 . 1 . 1 120 120 GLN HA H 1 4.408 0.004 . . . . . . A 116 GLN HA . 30824 1 779 . 1 . 1 120 120 GLN HB2 H 1 1.648 0.004 . . . . . . A 116 GLN HB2 . 30824 1 780 . 1 . 1 120 120 GLN HB3 H 1 1.752 0.008 . . . . . . A 116 GLN HB3 . 30824 1 781 . 1 . 1 120 120 GLN HG2 H 1 2.142 0.004 . . . . . . A 116 GLN HG2 . 30824 1 782 . 1 . 1 120 120 GLN HG3 H 1 2.231 0.004 . . . . . . A 116 GLN HG3 . 30824 1 783 . 1 . 1 120 120 GLN HE21 H 1 6.882 0.000 . . . . . . A 116 GLN HE21 . 30824 1 784 . 1 . 1 120 120 GLN HE22 H 1 7.619 0.000 . . . . . . A 116 GLN HE22 . 30824 1 785 . 1 . 1 120 120 GLN CB C 13 28.674 0.000 . . . . . . A 116 GLN CB . 30824 1 786 . 1 . 1 120 120 GLN CG C 13 34.139 0.000 . . . . . . A 116 GLN CG . 30824 1 787 . 1 . 1 120 120 GLN N N 15 115.537 0.000 . . . . . . A 116 GLN N . 30824 1 788 . 1 . 1 120 120 GLN NE2 N 15 113.253 0.000 . . . . . . A 116 GLN NE2 . 30824 1 789 . 1 . 1 121 121 ASP H H 1 7.711 0.000 . . . . . . A 117 ASP H . 30824 1 790 . 1 . 1 121 121 ASP HA H 1 4.014 0.002 . . . . . . A 117 ASP HA . 30824 1 791 . 1 . 1 121 121 ASP HB2 H 1 2.912 0.004 . . . . . . A 117 ASP HB2 . 30824 1 792 . 1 . 1 121 121 ASP HB3 H 1 3.004 0.002 . . . . . . A 117 ASP HB3 . 30824 1 793 . 1 . 1 121 121 ASP N N 15 122.528 0.000 . . . . . . A 117 ASP N . 30824 1 794 . 1 . 1 122 122 GLU H H 1 8.444 0.000 . . . . . . A 118 GLU H . 30824 1 795 . 1 . 1 122 122 GLU HA H 1 4.116 0.004 . . . . . . A 118 GLU HA . 30824 1 796 . 1 . 1 122 122 GLU HB2 H 1 2.073 0.005 . . . . . . A 118 GLU HB2 . 30824 1 797 . 1 . 1 122 122 GLU HB3 H 1 2.073 0.005 . . . . . . A 118 GLU HB3 . 30824 1 798 . 1 . 1 122 122 GLU HG2 H 1 2.311 0.007 . . . . . . A 118 GLU HG2 . 30824 1 799 . 1 . 1 122 122 GLU HG3 H 1 2.428 0.004 . . . . . . A 118 GLU HG3 . 30824 1 800 . 1 . 1 122 122 GLU CA C 13 58.662 0.000 . . . . . . A 118 GLU CA . 30824 1 801 . 1 . 1 122 122 GLU CB C 13 28.892 0.000 . . . . . . A 118 GLU CB . 30824 1 802 . 1 . 1 122 122 GLU CG C 13 36.714 0.000 . . . . . . A 118 GLU CG . 30824 1 803 . 1 . 1 122 122 GLU N N 15 116.557 0.000 . . . . . . A 118 GLU N . 30824 1 804 . 1 . 1 123 123 GLU H H 1 7.953 0.000 . . . . . . A 119 GLU H . 30824 1 805 . 1 . 1 123 123 GLU HA H 1 4.227 0.006 . . . . . . A 119 GLU HA . 30824 1 806 . 1 . 1 123 123 GLU HB2 H 1 1.731 0.002 . . . . . . A 119 GLU HB2 . 30824 1 807 . 1 . 1 123 123 GLU HB3 H 1 2.001 0.002 . . . . . . A 119 GLU HB3 . 30824 1 808 . 1 . 1 123 123 GLU HG2 H 1 2.147 0.002 . . . . . . A 119 GLU HG2 . 30824 1 809 . 1 . 1 123 123 GLU HG3 H 1 2.233 0.003 . . . . . . A 119 GLU HG3 . 30824 1 810 . 1 . 1 123 123 GLU CA C 13 57.628 0.000 . . . . . . A 119 GLU CA . 30824 1 811 . 1 . 1 123 123 GLU N N 15 123.754 0.000 . . . . . . A 119 GLU N . 30824 1 812 . 1 . 1 124 124 HIS H H 1 8.435 0.000 . . . . . . A 120 HIS H . 30824 1 813 . 1 . 1 124 124 HIS HA H 1 4.217 0.000 . . . . . . A 120 HIS HA . 30824 1 814 . 1 . 1 124 124 HIS HE1 H 1 7.599 0.001 . . . . . . A 120 HIS HE1 . 30824 1 815 . 1 . 1 124 124 HIS N N 15 118.983 0.000 . . . . . . A 120 HIS N . 30824 1 816 . 1 . 1 125 125 CYS H H 1 7.860 0.000 . . . . . . A 121 CYS H . 30824 1 817 . 1 . 1 125 125 CYS HA H 1 4.006 0.000 . . . . . . A 121 CYS HA . 30824 1 818 . 1 . 1 125 125 CYS HB2 H 1 3.308 0.000 . . . . . . A 121 CYS HB2 . 30824 1 819 . 1 . 1 125 125 CYS HB3 H 1 2.660 0.000 . . . . . . A 121 CYS HB3 . 30824 1 820 . 1 . 1 125 125 CYS N N 15 116.992 0.000 . . . . . . A 121 CYS N . 30824 1 821 . 1 . 1 126 126 ARG H H 1 8.51 0.000 . . . . . . A 122 ARG H . 30824 1 822 . 1 . 1 126 126 ARG HA H 1 4.200 0.007 . . . . . . A 122 ARG HA . 30824 1 823 . 1 . 1 126 126 ARG HB2 H 1 2.030 0.008 . . . . . . A 122 ARG HB2 . 30824 1 824 . 1 . 1 126 126 ARG HB3 H 1 2.030 0.008 . . . . . . A 122 ARG HB3 . 30824 1 825 . 1 . 1 126 126 ARG HG2 H 1 1.775 0.004 . . . . . . A 122 ARG HG2 . 30824 1 826 . 1 . 1 126 126 ARG HG3 H 1 1.588 0.010 . . . . . . A 122 ARG HG3 . 30824 1 827 . 1 . 1 126 126 ARG HD2 H 1 3.298 0.002 . . . . . . A 122 ARG HD2 . 30824 1 828 . 1 . 1 126 126 ARG HD3 H 1 3.176 0.004 . . . . . . A 122 ARG HD3 . 30824 1 829 . 1 . 1 126 126 ARG HE H 1 7.951 0.000 . . . . . . A 122 ARG HE . 30824 1 830 . 1 . 1 126 126 ARG CA C 13 59.696 0.000 . . . . . . A 122 ARG CA . 30824 1 831 . 1 . 1 126 126 ARG CG C 13 27.234 0.043 . . . . . . A 122 ARG CG . 30824 1 832 . 1 . 1 126 126 ARG CD C 13 42.618 0.000 . . . . . . A 122 ARG CD . 30824 1 833 . 1 . 1 126 126 ARG N N 15 120.75 0.000 . . . . . . A 122 ARG N . 30824 1 834 . 1 . 1 126 126 ARG NE N 15 83.120 0.000 . . . . . . A 122 ARG NE . 30824 1 835 . 1 . 1 127 127 LYS H H 1 8.521 0.000 . . . . . . A 123 LYS H . 30824 1 836 . 1 . 1 127 127 LYS HA H 1 3.878 0.003 . . . . . . A 123 LYS HA . 30824 1 837 . 1 . 1 127 127 LYS HB2 H 1 2.135 0.005 . . . . . . A 123 LYS HB2 . 30824 1 838 . 1 . 1 127 127 LYS HB3 H 1 1.750 0.003 . . . . . . A 123 LYS HB3 . 30824 1 839 . 1 . 1 127 127 LYS HG2 H 1 1.801 0.006 . . . . . . A 123 LYS HG2 . 30824 1 840 . 1 . 1 127 127 LYS HG3 H 1 1.510 0.010 . . . . . . A 123 LYS HG3 . 30824 1 841 . 1 . 1 127 127 LYS HD2 H 1 1.828 0.013 . . . . . . A 123 LYS HD2 . 30824 1 842 . 1 . 1 127 127 LYS HD3 H 1 1.753 0.005 . . . . . . A 123 LYS HD3 . 30824 1 843 . 1 . 1 127 127 LYS HE2 H 1 3.043 0.005 . . . . . . A 123 LYS HE2 . 30824 1 844 . 1 . 1 127 127 LYS HE3 H 1 3.043 0.005 . . . . . . A 123 LYS HE3 . 30824 1 845 . 1 . 1 127 127 LYS CB C 13 33.499 0.000 . . . . . . A 123 LYS CB . 30824 1 846 . 1 . 1 127 127 LYS CG C 13 25.883 0.037 . . . . . . A 123 LYS CG . 30824 1 847 . 1 . 1 127 127 LYS CD C 13 29.019 0.000 . . . . . . A 123 LYS CD . 30824 1 848 . 1 . 1 127 127 LYS CE C 13 41.820 0.000 . . . . . . A 123 LYS CE . 30824 1 849 . 1 . 1 127 127 LYS N N 15 118.987 0.000 . . . . . . A 123 LYS N . 30824 1 850 . 1 . 1 128 128 VAL H H 1 8.157 0.000 . . . . . . A 124 VAL H . 30824 1 851 . 1 . 1 128 128 VAL HA H 1 3.470 0.002 . . . . . . A 124 VAL HA . 30824 1 852 . 1 . 1 128 128 VAL HB H 1 2.159 0.000 . . . . . . A 124 VAL HB . 30824 1 853 . 1 . 1 128 128 VAL HG11 H 1 0.762 0.012 . . . . . . A 124 VAL HG11 . 30824 1 854 . 1 . 1 128 128 VAL HG12 H 1 0.762 0.012 . . . . . . A 124 VAL HG12 . 30824 1 855 . 1 . 1 128 128 VAL HG13 H 1 0.762 0.012 . . . . . . A 124 VAL HG13 . 30824 1 856 . 1 . 1 128 128 VAL HG21 H 1 0.422 0.005 . . . . . . A 124 VAL HG21 . 30824 1 857 . 1 . 1 128 128 VAL HG22 H 1 0.422 0.005 . . . . . . A 124 VAL HG22 . 30824 1 858 . 1 . 1 128 128 VAL HG23 H 1 0.422 0.005 . . . . . . A 124 VAL HG23 . 30824 1 859 . 1 . 1 128 128 VAL CA C 13 66.912 0.000 . . . . . . A 124 VAL CA . 30824 1 860 . 1 . 1 128 128 VAL CG1 C 13 22.605 0.000 . . . . . . A 124 VAL CG1 . 30824 1 861 . 1 . 1 128 128 VAL CG2 C 13 21.148 0.000 . . . . . . A 124 VAL CG2 . 30824 1 862 . 1 . 1 128 128 VAL N N 15 117.993 0.000 . . . . . . A 124 VAL N . 30824 1 863 . 1 . 1 129 129 ASN H H 1 7.632 0.000 . . . . . . A 125 ASN H . 30824 1 864 . 1 . 1 129 129 ASN HA H 1 4.225 0.000 . . . . . . A 125 ASN HA . 30824 1 865 . 1 . 1 129 129 ASN HB2 H 1 2.831 0.002 . . . . . . A 125 ASN HB2 . 30824 1 866 . 1 . 1 129 129 ASN HB3 H 1 2.895 0.003 . . . . . . A 125 ASN HB3 . 30824 1 867 . 1 . 1 129 129 ASN HD21 H 1 7.725 0.000 . . . . . . A 125 ASN HD21 . 30824 1 868 . 1 . 1 129 129 ASN HD22 H 1 7.245 0.000 . . . . . . A 125 ASN HD22 . 30824 1 869 . 1 . 1 129 129 ASN CA C 13 57.628 0.000 . . . . . . A 125 ASN CA . 30824 1 870 . 1 . 1 129 129 ASN N N 15 113.916 0.000 . . . . . . A 125 ASN N . 30824 1 871 . 1 . 1 129 129 ASN ND2 N 15 115.579 0.002 . . . . . . A 125 ASN ND2 . 30824 1 872 . 1 . 1 130 130 GLU H H 1 8.412 0.000 . . . . . . A 126 GLU H . 30824 1 873 . 1 . 1 130 130 GLU HA H 1 3.992 0.002 . . . . . . A 126 GLU HA . 30824 1 874 . 1 . 1 130 130 GLU HB2 H 1 1.912 0.003 . . . . . . A 126 GLU HB2 . 30824 1 875 . 1 . 1 130 130 GLU HB3 H 1 1.755 0.002 . . . . . . A 126 GLU HB3 . 30824 1 876 . 1 . 1 130 130 GLU HG2 H 1 2.153 0.004 . . . . . . A 126 GLU HG2 . 30824 1 877 . 1 . 1 130 130 GLU HG3 H 1 1.899 0.004 . . . . . . A 126 GLU HG3 . 30824 1 878 . 1 . 1 130 130 GLU CG C 13 35.074 0.000 . . . . . . A 126 GLU CG . 30824 1 879 . 1 . 1 130 130 GLU N N 15 119.669 0.000 . . . . . . A 126 GLU N . 30824 1 880 . 1 . 1 131 131 TYR H H 1 8.185 0.000 . . . . . . A 127 TYR H . 30824 1 881 . 1 . 1 131 131 TYR HA H 1 4.333 0.003 . . . . . . A 127 TYR HA . 30824 1 882 . 1 . 1 131 131 TYR HB2 H 1 2.754 0.003 . . . . . . A 127 TYR HB2 . 30824 1 883 . 1 . 1 131 131 TYR HB3 H 1 2.896 0.002 . . . . . . A 127 TYR HB3 . 30824 1 884 . 1 . 1 131 131 TYR HD1 H 1 7.031 0.010 . . . . . . A 127 TYR HD1 . 30824 1 885 . 1 . 1 131 131 TYR HD2 H 1 7.031 0.010 . . . . . . A 127 TYR HD2 . 30824 1 886 . 1 . 1 131 131 TYR HE1 H 1 6.756 0.006 . . . . . . A 127 TYR HE1 . 30824 1 887 . 1 . 1 131 131 TYR HE2 H 1 6.756 0.006 . . . . . . A 127 TYR HE2 . 30824 1 888 . 1 . 1 131 131 TYR CD1 C 13 132.424 0.000 . . . . . . A 127 TYR CD1 . 30824 1 889 . 1 . 1 131 131 TYR CD2 C 13 132.424 0.000 . . . . . . A 127 TYR CD2 . 30824 1 890 . 1 . 1 131 131 TYR CE1 C 13 117.948 0.000 . . . . . . A 127 TYR CE1 . 30824 1 891 . 1 . 1 131 131 TYR CE2 C 13 117.948 0.000 . . . . . . A 127 TYR CE2 . 30824 1 892 . 1 . 1 131 131 TYR N N 15 115.861 0.000 . . . . . . A 127 TYR N . 30824 1 893 . 1 . 1 132 132 LEU H H 1 7.944 0.000 . . . . . . A 128 LEU H . 30824 1 894 . 1 . 1 132 132 LEU HA H 1 4.081 0.000 . . . . . . A 128 LEU HA . 30824 1 895 . 1 . 1 132 132 LEU HB2 H 1 1.611 0.000 . . . . . . A 128 LEU HB2 . 30824 1 896 . 1 . 1 132 132 LEU HB3 H 1 1.423 0.000 . . . . . . A 128 LEU HB3 . 30824 1 897 . 1 . 1 132 132 LEU HG H 1 2.178 0.000 . . . . . . A 128 LEU HG . 30824 1 898 . 1 . 1 132 132 LEU HD11 H 1 0.655 0.006 . . . . . . A 128 LEU HD11 . 30824 1 899 . 1 . 1 132 132 LEU HD12 H 1 0.655 0.006 . . . . . . A 128 LEU HD12 . 30824 1 900 . 1 . 1 132 132 LEU HD13 H 1 0.655 0.006 . . . . . . A 128 LEU HD13 . 30824 1 901 . 1 . 1 132 132 LEU HD21 H 1 0.496 0.004 . . . . . . A 128 LEU HD21 . 30824 1 902 . 1 . 1 132 132 LEU HD22 H 1 0.496 0.004 . . . . . . A 128 LEU HD22 . 30824 1 903 . 1 . 1 132 132 LEU HD23 H 1 0.496 0.004 . . . . . . A 128 LEU HD23 . 30824 1 904 . 1 . 1 132 132 LEU CD1 C 13 22.125 0.000 . . . . . . A 128 LEU CD1 . 30824 1 905 . 1 . 1 132 132 LEU CD2 C 13 25.563 0.000 . . . . . . A 128 LEU CD2 . 30824 1 906 . 1 . 1 132 132 LEU N N 15 111.772 0.000 . . . . . . A 128 LEU N . 30824 1 907 . 1 . 1 133 133 ASN H H 1 8.299 0.000 . . . . . . A 129 ASN H . 30824 1 908 . 1 . 1 133 133 ASN HA H 1 4.990 0.000 . . . . . . A 129 ASN HA . 30824 1 909 . 1 . 1 133 133 ASN HB2 H 1 2.895 0.002 . . . . . . A 129 ASN HB2 . 30824 1 910 . 1 . 1 133 133 ASN HB3 H 1 2.895 0.002 . . . . . . A 129 ASN HB3 . 30824 1 911 . 1 . 1 133 133 ASN HD21 H 1 7.156 0.000 . . . . . . A 129 ASN HD21 . 30824 1 912 . 1 . 1 133 133 ASN HD22 H 1 7.450 0.000 . . . . . . A 129 ASN HD22 . 30824 1 913 . 1 . 1 133 133 ASN N N 15 110.752 0.000 . . . . . . A 129 ASN N . 30824 1 914 . 1 . 1 133 133 ASN ND2 N 15 110.135 0.000 . . . . . . A 129 ASN ND2 . 30824 1 915 . 1 . 1 134 134 ASN H H 1 8.300 0.003 . . . . . . A 130 ASN H . 30824 1 916 . 1 . 1 134 134 ASN HA H 1 5.086 0.001 . . . . . . A 130 ASN HA . 30824 1 917 . 1 . 1 134 134 ASN HB2 H 1 2.818 0.009 . . . . . . A 130 ASN HB2 . 30824 1 918 . 1 . 1 134 134 ASN HB3 H 1 2.663 0.003 . . . . . . A 130 ASN HB3 . 30824 1 919 . 1 . 1 134 134 ASN HD21 H 1 6.917 0.000 . . . . . . A 130 ASN HD21 . 30824 1 920 . 1 . 1 134 134 ASN HD22 H 1 7.741 0.000 . . . . . . A 130 ASN HD22 . 30824 1 921 . 1 . 1 134 134 ASN CA C 13 51.300 0.000 . . . . . . A 130 ASN CA . 30824 1 922 . 1 . 1 134 134 ASN CB C 13 38.715 0.000 . . . . . . A 130 ASN CB . 30824 1 923 . 1 . 1 134 134 ASN N N 15 119.898 0.000 . . . . . . A 130 ASN N . 30824 1 924 . 1 . 1 134 134 ASN ND2 N 15 113.113 0.000 . . . . . . A 130 ASN ND2 . 30824 1 925 . 2 . 2 1 1 XAY H1 H 1 2.376 0.000 . . . . . . A 201 XAY H1 . 30824 1 926 . 2 . 2 1 1 XAY H2 H 1 2.376 0.000 . . . . . . A 201 XAY H2 . 30824 1 927 . 2 . 2 1 1 XAY H3 H 1 2.376 0.000 . . . . . . A 201 XAY H3 . 30824 1 928 . 2 . 2 1 1 XAY H4 H 1 7.360 0.003 . . . . . . A 201 XAY H4 . 30824 1 929 . 2 . 2 1 1 XAY H5 H 1 7.688 0.000 . . . . . . A 201 XAY H5 . 30824 1 930 . 2 . 2 1 1 XAY H6 H 1 7.688 0.000 . . . . . . A 201 XAY H6 . 30824 1 931 . 2 . 2 1 1 XAY H7 H 1 7.360 0.003 . . . . . . A 201 XAY H7 . 30824 1 932 . 2 . 2 1 1 XAY H8 H 1 10.274 0.000 . . . . . . A 201 XAY H8 . 30824 1 933 . 2 . 2 1 1 XAY H12 H 1 7.258 0.002 . . . . . . A 201 XAY H12 . 30824 1 934 . 2 . 2 1 1 XAY H13 H 1 3.648 0.002 . . . . . . A 201 XAY H13 . 30824 1 935 . 2 . 2 1 1 XAY H15 H 1 7.934 0.002 . . . . . . A 201 XAY H15 . 30824 1 936 . 2 . 2 1 1 XAY H16 H 1 6.802 0.001 . . . . . . A 201 XAY H16 . 30824 1 937 . 2 . 2 1 1 XAY H17 H 1 7.054 0.002 . . . . . . A 201 XAY H17 . 30824 1 938 . 2 . 2 1 1 XAY H18 H 1 7.866 0.001 . . . . . . A 201 XAY H18 . 30824 1 939 . 2 . 2 1 1 XAY H19 H 1 4.672 0.000 . . . . . . A 201 XAY H19 . 30824 1 940 . 2 . 2 1 1 XAY C22 C 13 126.503 0.000 . . . . . . A 201 XAY C22 . 30824 1 941 . 2 . 2 1 1 XAY C23 C 13 133.709 0.000 . . . . . . A 201 XAY C23 . 30824 1 stop_ save_