data_16330 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16330 _Entry.Title ; 1H, 15N and 13C chemical shift assignments for the reduced form of the DsbA oxidoreductase from Staphylococcus aureus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-06-03 _Entry.Accession_date 2009-06-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Martin Williams . L. . 16330 2 David Chalmers . K. . 16330 3 Jennifer Martin . L. . 16330 4 Martin Scanlon . J. . 16330 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Monash Institute of Pharmaceutical Sciences' . 16330 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16330 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 498 16330 '15N chemical shifts' 158 16330 '1H chemical shifts' 158 16330 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 3 . . 2013-12-16 2009-06-03 update author 'update chemical shifts' 16330 2 . . 2010-05-20 2009-06-03 update BMRB 'complete entry citation' 16330 1 . . 2009-12-11 2009-06-03 original author 'original release' 16330 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16329 'SaDsbA Oxidoreductase, Oxidised Form' 16330 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16330 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19936968 _Citation.Full_citation . _Citation.Title 'Backbone and side chain 1H, 15N and 13C assignments for the oxidised and reduced forms of the oxidoreductase protein DsbA from Staphylococcus aureus.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 4 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 25 _Citation.Page_last 28 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Martin Williams . L. . 16330 1 2 David Chalmers . K. . 16330 1 3 Jennifer Martin . L. . 16330 1 4 Martin Scanlon . J. . 16330 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Bacterial oxidoreductase' 16330 1 'Disulfide formation' 16330 1 DsbA 16330 1 'Gram positive' 16330 1 'Staphylococcus aureus' 16330 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16330 _Assembly.ID 1 _Assembly.Name 'DsbA monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'DsbA monomer' 1 $SaDsbA_Oxidoreductase A . yes native yes no . . . 16330 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Catalysis of post-translational disulfide bond formation' 16330 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SaDsbA_Oxidoreductase _Entity.Sf_category entity _Entity.Sf_framecode SaDsbA_Oxidoreductase _Entity.Entry_ID 16330 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SaDsbA_Oxidoreductase _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MASATTSSKNGKPLVVVYGD YKCPYCKELDEKVMPKLRKN YIDNHKVEYQFVNLAFLGKD SIVGSRASHAVLMYAPKSFL DFQKQLFAAQQDENKEWLTK ELLDKHIKQLHLDKETENKI IKDYKTKDSKSWKAAEKDKK IAKDNHIKTTPTAFINGEKV EDPYDYESYEKLLKDKIKLE HHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 186 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 'EC 1.8.4.2' _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21635 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16329 . SaDsbA_oxidoreductase . . . . . 100.00 186 100.00 100.00 1.09e-131 . . . . 16330 1 2 no PDB 3BCI . "Crystal Structure Of Staphylococcus Aureus Dsba" . . . . . 100.00 186 100.00 100.00 1.09e-131 . . . . 16330 1 3 no PDB 3BCK . "Crystal Structure Of Staphylococcus Aureus Dsba T153v" . . . . . 100.00 186 99.46 99.46 6.31e-131 . . . . 16330 1 4 no PDB 3BD2 . "Crystal Structure Of Staphylococcus Aureus Dsba E96q" . . . . . 100.00 186 99.46 100.00 2.63e-131 . . . . 16330 1 5 no DBJ BAB43499 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus N315]" . . . . . 94.62 199 99.43 100.00 5.74e-123 . . . . 16330 1 6 no DBJ BAB58571 . "putative protein-disulfide isomerase [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 94.62 199 99.43 100.00 5.74e-123 . . . . 16330 1 7 no DBJ BAB96196 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus MW2]" . . . . . 94.62 199 99.43 100.00 5.74e-123 . . . . 16330 1 8 no DBJ BAF68580 . "protein-disulfide isomerase [Staphylococcus aureus subsp. aureus str. Newman]" . . . . . 94.62 199 100.00 100.00 3.25e-123 . . . . 16330 1 9 no DBJ BAF79276 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus Mu3]" . . . . . 94.62 199 99.43 100.00 5.74e-123 . . . . 16330 1 10 no EMBL CAG41479 . "putative lipoprotein [Staphylococcus aureus subsp. aureus MRSA252]" . . . . . 94.62 199 98.86 99.43 2.51e-122 . . . . 16330 1 11 no EMBL CAG44113 . "putative lipoprotein [Staphylococcus aureus subsp. aureus MSSA476]" . . . . . 94.62 199 99.43 100.00 5.74e-123 . . . . 16330 1 12 no EMBL CAI81978 . "probable lipoprotein [Staphylococcus aureus RF122]" . . . . . 94.62 199 99.43 100.00 5.74e-123 . . . . 16330 1 13 no EMBL CAQ50840 . "lipoprotein, putative [Staphylococcus aureus subsp. aureus ST398]" . . . . . 94.62 199 98.30 99.43 2.66e-121 . . . . 16330 1 14 no EMBL CBI50404 . "putative lipoprotein [Staphylococcus aureus subsp. aureus TW20]" . . . . . 94.62 199 100.00 100.00 3.25e-123 . . . . 16330 1 15 no GB AAG41993 . "disulfide bond protein A [Staphylococcus aureus]" . . . . . 94.62 199 100.00 100.00 3.25e-123 . . . . 16330 1 16 no GB AAW37232 . "lipoprotein, putative [Staphylococcus aureus subsp. aureus COL]" . . . . . 94.62 199 100.00 100.00 3.25e-123 . . . . 16330 1 17 no GB ABD21498 . "putative lipoprotein [Staphylococcus aureus subsp. aureus USA300_FPR3757]" . . . . . 94.62 199 100.00 100.00 3.25e-123 . . . . 16330 1 18 no GB ABD31702 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 94.62 199 100.00 100.00 3.25e-123 . . . . 16330 1 19 no GB ABQ50211 . "Protein-disulfide isomerase-like protein [Staphylococcus aureus subsp. aureus JH9]" . . . . . 94.62 199 99.43 100.00 5.74e-123 . . . . 16330 1 20 no REF WP_000162799 . "hypothetical protein [Staphylococcus aureus]" . . . . . 94.62 199 98.86 99.43 3.19e-122 . . . . 16330 1 21 no REF WP_000162803 . "protein disulfide-isomerase [Staphylococcus aureus]" . . . . . 94.62 199 98.86 100.00 1.66e-122 . . . . 16330 1 22 no REF WP_000162804 . "protein disulfide-isomerase [Staphylococcus aureus]" . . . . . 94.62 199 98.86 99.43 2.51e-122 . . . . 16330 1 23 no REF WP_000162805 . "protein disulfide-isomerase [Staphylococcus aureus]" . . . . . 94.62 199 98.86 100.00 3.84e-122 . . . . 16330 1 24 no REF WP_000162807 . "protein disulfide-isomerase [Staphylococcus aureus]" . . . . . 94.62 199 98.30 99.43 2.66e-121 . . . . 16330 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Thiol:disulfide oxidoreductase' 16330 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 4 MET . 16330 1 2 5 ALA . 16330 1 3 6 SER . 16330 1 4 7 ALA . 16330 1 5 8 THR . 16330 1 6 9 THR . 16330 1 7 10 SER . 16330 1 8 11 SER . 16330 1 9 12 LYS . 16330 1 10 13 ASN . 16330 1 11 14 GLY . 16330 1 12 15 LYS . 16330 1 13 16 PRO . 16330 1 14 17 LEU . 16330 1 15 18 VAL . 16330 1 16 19 VAL . 16330 1 17 20 VAL . 16330 1 18 21 TYR . 16330 1 19 22 GLY . 16330 1 20 23 ASP . 16330 1 21 24 TYR . 16330 1 22 25 LYS . 16330 1 23 26 CYS . 16330 1 24 27 PRO . 16330 1 25 28 TYR . 16330 1 26 29 CYS . 16330 1 27 30 LYS . 16330 1 28 31 GLU . 16330 1 29 32 LEU . 16330 1 30 33 ASP . 16330 1 31 34 GLU . 16330 1 32 35 LYS . 16330 1 33 36 VAL . 16330 1 34 37 MET . 16330 1 35 38 PRO . 16330 1 36 39 LYS . 16330 1 37 40 LEU . 16330 1 38 41 ARG . 16330 1 39 42 LYS . 16330 1 40 43 ASN . 16330 1 41 44 TYR . 16330 1 42 45 ILE . 16330 1 43 46 ASP . 16330 1 44 47 ASN . 16330 1 45 48 HIS . 16330 1 46 49 LYS . 16330 1 47 50 VAL . 16330 1 48 51 GLU . 16330 1 49 52 TYR . 16330 1 50 53 GLN . 16330 1 51 54 PHE . 16330 1 52 55 VAL . 16330 1 53 56 ASN . 16330 1 54 57 LEU . 16330 1 55 58 ALA . 16330 1 56 59 PHE . 16330 1 57 60 LEU . 16330 1 58 61 GLY . 16330 1 59 62 LYS . 16330 1 60 63 ASP . 16330 1 61 64 SER . 16330 1 62 65 ILE . 16330 1 63 66 VAL . 16330 1 64 67 GLY . 16330 1 65 68 SER . 16330 1 66 69 ARG . 16330 1 67 70 ALA . 16330 1 68 71 SER . 16330 1 69 72 HIS . 16330 1 70 73 ALA . 16330 1 71 74 VAL . 16330 1 72 75 LEU . 16330 1 73 76 MET . 16330 1 74 77 TYR . 16330 1 75 78 ALA . 16330 1 76 79 PRO . 16330 1 77 80 LYS . 16330 1 78 81 SER . 16330 1 79 82 PHE . 16330 1 80 83 LEU . 16330 1 81 84 ASP . 16330 1 82 85 PHE . 16330 1 83 86 GLN . 16330 1 84 87 LYS . 16330 1 85 88 GLN . 16330 1 86 89 LEU . 16330 1 87 90 PHE . 16330 1 88 91 ALA . 16330 1 89 92 ALA . 16330 1 90 93 GLN . 16330 1 91 94 GLN . 16330 1 92 95 ASP . 16330 1 93 96 GLU . 16330 1 94 97 ASN . 16330 1 95 98 LYS . 16330 1 96 99 GLU . 16330 1 97 100 TRP . 16330 1 98 101 LEU . 16330 1 99 102 THR . 16330 1 100 103 LYS . 16330 1 101 104 GLU . 16330 1 102 105 LEU . 16330 1 103 106 LEU . 16330 1 104 107 ASP . 16330 1 105 108 LYS . 16330 1 106 109 HIS . 16330 1 107 110 ILE . 16330 1 108 111 LYS . 16330 1 109 112 GLN . 16330 1 110 113 LEU . 16330 1 111 114 HIS . 16330 1 112 115 LEU . 16330 1 113 116 ASP . 16330 1 114 117 LYS . 16330 1 115 118 GLU . 16330 1 116 119 THR . 16330 1 117 120 GLU . 16330 1 118 121 ASN . 16330 1 119 122 LYS . 16330 1 120 123 ILE . 16330 1 121 124 ILE . 16330 1 122 125 LYS . 16330 1 123 126 ASP . 16330 1 124 127 TYR . 16330 1 125 128 LYS . 16330 1 126 129 THR . 16330 1 127 130 LYS . 16330 1 128 131 ASP . 16330 1 129 132 SER . 16330 1 130 133 LYS . 16330 1 131 134 SER . 16330 1 132 135 TRP . 16330 1 133 136 LYS . 16330 1 134 137 ALA . 16330 1 135 138 ALA . 16330 1 136 139 GLU . 16330 1 137 140 LYS . 16330 1 138 141 ASP . 16330 1 139 142 LYS . 16330 1 140 143 LYS . 16330 1 141 144 ILE . 16330 1 142 145 ALA . 16330 1 143 146 LYS . 16330 1 144 147 ASP . 16330 1 145 148 ASN . 16330 1 146 149 HIS . 16330 1 147 150 ILE . 16330 1 148 151 LYS . 16330 1 149 152 THR . 16330 1 150 153 THR . 16330 1 151 154 PRO . 16330 1 152 155 THR . 16330 1 153 156 ALA . 16330 1 154 157 PHE . 16330 1 155 158 ILE . 16330 1 156 159 ASN . 16330 1 157 160 GLY . 16330 1 158 161 GLU . 16330 1 159 162 LYS . 16330 1 160 163 VAL . 16330 1 161 164 GLU . 16330 1 162 165 ASP . 16330 1 163 166 PRO . 16330 1 164 167 TYR . 16330 1 165 168 ASP . 16330 1 166 169 TYR . 16330 1 167 170 GLU . 16330 1 168 171 SER . 16330 1 169 172 TYR . 16330 1 170 173 GLU . 16330 1 171 174 LYS . 16330 1 172 175 LEU . 16330 1 173 176 LEU . 16330 1 174 177 LYS . 16330 1 175 178 ASP . 16330 1 176 179 LYS . 16330 1 177 180 ILE . 16330 1 178 181 LYS . 16330 1 179 182 LEU . 16330 1 180 183 GLU . 16330 1 181 184 HIS . 16330 1 182 185 HIS . 16330 1 183 186 HIS . 16330 1 184 187 HIS . 16330 1 185 188 HIS . 16330 1 186 189 HIS . 16330 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16330 1 . ALA 2 2 16330 1 . SER 3 3 16330 1 . ALA 4 4 16330 1 . THR 5 5 16330 1 . THR 6 6 16330 1 . SER 7 7 16330 1 . SER 8 8 16330 1 . LYS 9 9 16330 1 . ASN 10 10 16330 1 . GLY 11 11 16330 1 . LYS 12 12 16330 1 . PRO 13 13 16330 1 . LEU 14 14 16330 1 . VAL 15 15 16330 1 . VAL 16 16 16330 1 . VAL 17 17 16330 1 . TYR 18 18 16330 1 . GLY 19 19 16330 1 . ASP 20 20 16330 1 . TYR 21 21 16330 1 . LYS 22 22 16330 1 . CYS 23 23 16330 1 . PRO 24 24 16330 1 . TYR 25 25 16330 1 . CYS 26 26 16330 1 . LYS 27 27 16330 1 . GLU 28 28 16330 1 . LEU 29 29 16330 1 . ASP 30 30 16330 1 . GLU 31 31 16330 1 . LYS 32 32 16330 1 . VAL 33 33 16330 1 . MET 34 34 16330 1 . PRO 35 35 16330 1 . LYS 36 36 16330 1 . LEU 37 37 16330 1 . ARG 38 38 16330 1 . LYS 39 39 16330 1 . ASN 40 40 16330 1 . TYR 41 41 16330 1 . ILE 42 42 16330 1 . ASP 43 43 16330 1 . ASN 44 44 16330 1 . HIS 45 45 16330 1 . LYS 46 46 16330 1 . VAL 47 47 16330 1 . GLU 48 48 16330 1 . TYR 49 49 16330 1 . GLN 50 50 16330 1 . PHE 51 51 16330 1 . VAL 52 52 16330 1 . ASN 53 53 16330 1 . LEU 54 54 16330 1 . ALA 55 55 16330 1 . PHE 56 56 16330 1 . LEU 57 57 16330 1 . GLY 58 58 16330 1 . LYS 59 59 16330 1 . ASP 60 60 16330 1 . SER 61 61 16330 1 . ILE 62 62 16330 1 . VAL 63 63 16330 1 . GLY 64 64 16330 1 . SER 65 65 16330 1 . ARG 66 66 16330 1 . ALA 67 67 16330 1 . SER 68 68 16330 1 . HIS 69 69 16330 1 . ALA 70 70 16330 1 . VAL 71 71 16330 1 . LEU 72 72 16330 1 . MET 73 73 16330 1 . TYR 74 74 16330 1 . ALA 75 75 16330 1 . PRO 76 76 16330 1 . LYS 77 77 16330 1 . SER 78 78 16330 1 . PHE 79 79 16330 1 . LEU 80 80 16330 1 . ASP 81 81 16330 1 . PHE 82 82 16330 1 . GLN 83 83 16330 1 . LYS 84 84 16330 1 . GLN 85 85 16330 1 . LEU 86 86 16330 1 . PHE 87 87 16330 1 . ALA 88 88 16330 1 . ALA 89 89 16330 1 . GLN 90 90 16330 1 . GLN 91 91 16330 1 . ASP 92 92 16330 1 . GLU 93 93 16330 1 . ASN 94 94 16330 1 . LYS 95 95 16330 1 . GLU 96 96 16330 1 . TRP 97 97 16330 1 . LEU 98 98 16330 1 . THR 99 99 16330 1 . LYS 100 100 16330 1 . GLU 101 101 16330 1 . LEU 102 102 16330 1 . LEU 103 103 16330 1 . ASP 104 104 16330 1 . LYS 105 105 16330 1 . HIS 106 106 16330 1 . ILE 107 107 16330 1 . LYS 108 108 16330 1 . GLN 109 109 16330 1 . LEU 110 110 16330 1 . HIS 111 111 16330 1 . LEU 112 112 16330 1 . ASP 113 113 16330 1 . LYS 114 114 16330 1 . GLU 115 115 16330 1 . THR 116 116 16330 1 . GLU 117 117 16330 1 . ASN 118 118 16330 1 . LYS 119 119 16330 1 . ILE 120 120 16330 1 . ILE 121 121 16330 1 . LYS 122 122 16330 1 . ASP 123 123 16330 1 . TYR 124 124 16330 1 . LYS 125 125 16330 1 . THR 126 126 16330 1 . LYS 127 127 16330 1 . ASP 128 128 16330 1 . SER 129 129 16330 1 . LYS 130 130 16330 1 . SER 131 131 16330 1 . TRP 132 132 16330 1 . LYS 133 133 16330 1 . ALA 134 134 16330 1 . ALA 135 135 16330 1 . GLU 136 136 16330 1 . LYS 137 137 16330 1 . ASP 138 138 16330 1 . LYS 139 139 16330 1 . LYS 140 140 16330 1 . ILE 141 141 16330 1 . ALA 142 142 16330 1 . LYS 143 143 16330 1 . ASP 144 144 16330 1 . ASN 145 145 16330 1 . HIS 146 146 16330 1 . ILE 147 147 16330 1 . LYS 148 148 16330 1 . THR 149 149 16330 1 . THR 150 150 16330 1 . PRO 151 151 16330 1 . THR 152 152 16330 1 . ALA 153 153 16330 1 . PHE 154 154 16330 1 . ILE 155 155 16330 1 . ASN 156 156 16330 1 . GLY 157 157 16330 1 . GLU 158 158 16330 1 . LYS 159 159 16330 1 . VAL 160 160 16330 1 . GLU 161 161 16330 1 . ASP 162 162 16330 1 . PRO 163 163 16330 1 . TYR 164 164 16330 1 . ASP 165 165 16330 1 . TYR 166 166 16330 1 . GLU 167 167 16330 1 . SER 168 168 16330 1 . TYR 169 169 16330 1 . GLU 170 170 16330 1 . LYS 171 171 16330 1 . LEU 172 172 16330 1 . LEU 173 173 16330 1 . LYS 174 174 16330 1 . ASP 175 175 16330 1 . LYS 176 176 16330 1 . ILE 177 177 16330 1 . LYS 178 178 16330 1 . LEU 179 179 16330 1 . GLU 180 180 16330 1 . HIS 181 181 16330 1 . HIS 182 182 16330 1 . HIS 183 183 16330 1 . HIS 184 184 16330 1 . HIS 185 185 16330 1 . HIS 186 186 16330 1 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 16330 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SaDsbA_Oxidoreductase . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . . . . . . . . . 16330 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 16330 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SaDsbA_Oxidoreductase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET21a . . . . . . 16330 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16330 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10mM HEPES, 50mM NaCl, pH 6.8' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SaDsbA Oxidoreductase' '[U-95% 13C; U-90% 15N]' . . 1 $SaDsbA_Oxidoreductase . . 0.24 . . mM 0.04 . . . 16330 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 16330 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16330 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16330 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16330 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16330 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 16330 1 pH 6.8 . pH 16330 1 pressure 1 . atm 16330 1 temperature 318 . K 16330 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16330 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard 'University of California, San Francisco' . 16330 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16330 1 'peak picking' 16330 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16330 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16330 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16330 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16330 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16330 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 Cryoprobe . . 16330 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 16330 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16330 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16330 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16330 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16330 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16330 1 6 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16330 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16330 1 8 '3D C(CO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16330 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16330 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16330 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16330 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16330 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16330 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16330 1 2 '2D 1H-13C HSQC' . . . 16330 1 3 '3D CBCA(CO)NH' . . . 16330 1 4 '3D HNCACB' . . . 16330 1 5 '3D HNCO' . . . 16330 1 6 '3D HNCACO' . . . 16330 1 7 '3D HCCH-TOCSY' . . . 16330 1 8 '3D C(CO)NH-TOCSY' . . . 16330 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 9 9 LYS C C 13 175.173 0.03 . 1 . . . . 12 LYS C . 16330 1 2 . 1 1 9 9 LYS CA C 13 56.368 0.019 . 1 . . . . 12 LYS CA . 16330 1 3 . 1 1 9 9 LYS CB C 13 33.259 0.037 . 1 . . . . 12 LYS CB . 16330 1 4 . 1 1 10 10 ASN H H 1 7.965 0.007 . 1 . . . . 13 ASN H . 16330 1 5 . 1 1 10 10 ASN CA C 13 54.96 0.068 . 1 . . . . 13 ASN CA . 16330 1 6 . 1 1 10 10 ASN CB C 13 41.242 0.048 . 1 . . . . 13 ASN CB . 16330 1 7 . 1 1 10 10 ASN N N 15 125.518 0.023 . 1 . . . . 13 ASN N . 16330 1 8 . 1 1 11 11 GLY H H 1 8.16 0.006 . 1 . . . . 14 GLY H . 16330 1 9 . 1 1 11 11 GLY C C 13 174.145 0.009 . 1 . . . . 14 GLY C . 16330 1 10 . 1 1 11 11 GLY CA C 13 45.447 0.041 . 1 . . . . 14 GLY CA . 16330 1 11 . 1 1 11 11 GLY N N 15 113.592 0.025 . 1 . . . . 14 GLY N . 16330 1 12 . 1 1 12 12 LYS H H 1 8.14 0.008 . 1 . . . . 15 LYS H . 16330 1 13 . 1 1 12 12 LYS C C 13 174.149 0 . 1 . . . . 15 LYS C . 16330 1 14 . 1 1 12 12 LYS CA C 13 54.599 0 . 1 . . . . 15 LYS CA . 16330 1 15 . 1 1 12 12 LYS CB C 13 33.08 0 . 1 . . . . 15 LYS CB . 16330 1 16 . 1 1 12 12 LYS N N 15 121.837 0.059 . 1 . . . . 15 LYS N . 16330 1 17 . 1 1 13 13 PRO C C 13 173.62 0.036 . 1 . . . . 16 PRO C . 16330 1 18 . 1 1 13 13 PRO CA C 13 63.012 0.062 . 1 . . . . 16 PRO CA . 16330 1 19 . 1 1 13 13 PRO CB C 13 32.278 0.036 . 1 . . . . 16 PRO CB . 16330 1 20 . 1 1 14 14 LEU H H 1 8.206 0.01 . 1 . . . . 17 LEU H . 16330 1 21 . 1 1 14 14 LEU C C 13 175.816 0.045 . 1 . . . . 17 LEU C . 16330 1 22 . 1 1 14 14 LEU CA C 13 53.74 0.015 . 1 . . . . 17 LEU CA . 16330 1 23 . 1 1 14 14 LEU CB C 13 44.555 0.064 . 1 . . . . 17 LEU CB . 16330 1 24 . 1 1 14 14 LEU N N 15 123.337 0.042 . 1 . . . . 17 LEU N . 16330 1 25 . 1 1 15 15 VAL H H 1 9.197 0.009 . 1 . . . . 18 VAL H . 16330 1 26 . 1 1 15 15 VAL C C 13 173.697 0.026 . 1 . . . . 18 VAL C . 16330 1 27 . 1 1 15 15 VAL CA C 13 61.116 0.047 . 1 . . . . 18 VAL CA . 16330 1 28 . 1 1 15 15 VAL CB C 13 33.014 0.069 . 1 . . . . 18 VAL CB . 16330 1 29 . 1 1 15 15 VAL N N 15 129.437 0.018 . 1 . . . . 18 VAL N . 16330 1 30 . 1 1 16 16 VAL H H 1 9.152 0.01 . 1 . . . . 19 VAL H . 16330 1 31 . 1 1 16 16 VAL C C 13 175.184 0.017 . 1 . . . . 19 VAL C . 16330 1 32 . 1 1 16 16 VAL CA C 13 60.077 0.023 . 1 . . . . 19 VAL CA . 16330 1 33 . 1 1 16 16 VAL CB C 13 34.852 0.04 . 1 . . . . 19 VAL CB . 16330 1 34 . 1 1 16 16 VAL N N 15 127.218 0.03 . 1 . . . . 19 VAL N . 16330 1 35 . 1 1 17 17 VAL H H 1 8.509 0.009 . 1 . . . . 20 VAL H . 16330 1 36 . 1 1 17 17 VAL C C 13 173.891 0.005 . 1 . . . . 20 VAL C . 16330 1 37 . 1 1 17 17 VAL CA C 13 61.556 0.032 . 1 . . . . 20 VAL CA . 16330 1 38 . 1 1 17 17 VAL CB C 13 35.245 0.023 . 1 . . . . 20 VAL CB . 16330 1 39 . 1 1 17 17 VAL N N 15 125.915 0.03 . 1 . . . . 20 VAL N . 16330 1 40 . 1 1 18 18 TYR H H 1 9.281 0.009 . 1 . . . . 21 TYR H . 16330 1 41 . 1 1 18 18 TYR C C 13 176.215 0.037 . 1 . . . . 21 TYR C . 16330 1 42 . 1 1 18 18 TYR CA C 13 56.049 0.052 . 1 . . . . 21 TYR CA . 16330 1 43 . 1 1 18 18 TYR CB C 13 39.099 0.052 . 1 . . . . 21 TYR CB . 16330 1 44 . 1 1 18 18 TYR N N 15 125.937 0.032 . 1 . . . . 21 TYR N . 16330 1 45 . 1 1 19 19 GLY H H 1 8.392 0.007 . 1 . . . . 22 GLY H . 16330 1 46 . 1 1 19 19 GLY C C 13 170.352 0.073 . 1 . . . . 22 GLY C . 16330 1 47 . 1 1 19 19 GLY CA C 13 47.598 0.071 . 1 . . . . 22 GLY CA . 16330 1 48 . 1 1 19 19 GLY N N 15 107.933 0.038 . 1 . . . . 22 GLY N . 16330 1 49 . 1 1 20 20 ASP H H 1 7.865 0.015 . 1 . . . . 23 ASP H . 16330 1 50 . 1 1 20 20 ASP C C 13 178.073 0.116 . 1 . . . . 23 ASP C . 16330 1 51 . 1 1 20 20 ASP CA C 13 55.143 0.071 . 1 . . . . 23 ASP CA . 16330 1 52 . 1 1 20 20 ASP CB C 13 46.112 0.01 . 1 . . . . 23 ASP CB . 16330 1 53 . 1 1 20 20 ASP N N 15 119.883 0.073 . 1 . . . . 23 ASP N . 16330 1 54 . 1 1 21 21 TYR H H 1 7.877 0.018 . 1 . . . . 24 TYR H . 16330 1 55 . 1 1 21 21 TYR C C 13 175.989 0.004 . 1 . . . . 24 TYR C . 16330 1 56 . 1 1 21 21 TYR CA C 13 62.128 0.027 . 1 . . . . 24 TYR CA . 16330 1 57 . 1 1 21 21 TYR CB C 13 37.722 0.063 . 1 . . . . 24 TYR CB . 16330 1 58 . 1 1 21 21 TYR N N 15 125.361 0.076 . 1 . . . . 24 TYR N . 16330 1 59 . 1 1 22 22 LYS H H 1 9.741 0.018 . 1 . . . . 25 LYS H . 16330 1 60 . 1 1 22 22 LYS C C 13 176.13 0.061 . 1 . . . . 25 LYS C . 16330 1 61 . 1 1 22 22 LYS CA C 13 57.163 0.062 . 1 . . . . 25 LYS CA . 16330 1 62 . 1 1 22 22 LYS CB C 13 32.157 0.078 . 1 . . . . 25 LYS CB . 16330 1 63 . 1 1 22 22 LYS N N 15 115.895 0.047 . 1 . . . . 25 LYS N . 16330 1 64 . 1 1 23 23 CYS H H 1 7.651 0.007 . 1 . . . . 26 CYS H . 16330 1 65 . 1 1 23 23 CYS C C 13 177.014 0 . 1 . . . . 26 CYS C . 16330 1 66 . 1 1 23 23 CYS CA C 13 57.586 0 . 1 . . . . 26 CYS CA . 16330 1 67 . 1 1 23 23 CYS CB C 13 30.696 0 . 1 . . . . 26 CYS CB . 16330 1 68 . 1 1 23 23 CYS N N 15 122.836 0.04 . 1 . . . . 26 CYS N . 16330 1 69 . 1 1 24 24 PRO C C 13 179.488 0 . 1 . . . . 27 PRO C . 16330 1 70 . 1 1 24 24 PRO CA C 13 64.394 0.039 . 1 . . . . 27 PRO CA . 16330 1 71 . 1 1 24 24 PRO CB C 13 32.09 0.028 . 1 . . . . 27 PRO CB . 16330 1 72 . 1 1 25 25 TYR H H 1 9.242 0.008 . 1 . . . . 28 TYR H . 16330 1 73 . 1 1 25 25 TYR C C 13 179.414 0.017 . 1 . . . . 28 TYR C . 16330 1 74 . 1 1 25 25 TYR CA C 13 61.198 0.024 . 1 . . . . 28 TYR CA . 16330 1 75 . 1 1 25 25 TYR CB C 13 37.18 0.041 . 1 . . . . 28 TYR CB . 16330 1 76 . 1 1 25 25 TYR N N 15 126.948 0.008 . 1 . . . . 28 TYR N . 16330 1 77 . 1 1 26 26 CYS H H 1 9.499 0.013 . 1 . . . . 29 CYS H . 16330 1 78 . 1 1 26 26 CYS C C 13 176.441 0.049 . 1 . . . . 29 CYS C . 16330 1 79 . 1 1 26 26 CYS CA C 13 64.29 0.06 . 1 . . . . 29 CYS CA . 16330 1 80 . 1 1 26 26 CYS CB C 13 29.193 0.038 . 1 . . . . 29 CYS CB . 16330 1 81 . 1 1 26 26 CYS N N 15 128.257 0.027 . 1 . . . . 29 CYS N . 16330 1 82 . 1 1 27 27 LYS H H 1 7.498 0.007 . 1 . . . . 30 LYS H . 16330 1 83 . 1 1 27 27 LYS C C 13 177.129 0.094 . 1 . . . . 30 LYS C . 16330 1 84 . 1 1 27 27 LYS CA C 13 59.803 0.044 . 1 . . . . 30 LYS CA . 16330 1 85 . 1 1 27 27 LYS CB C 13 32.381 0.036 . 1 . . . . 30 LYS CB . 16330 1 86 . 1 1 27 27 LYS N N 15 121.531 0.013 . 1 . . . . 30 LYS N . 16330 1 87 . 1 1 28 28 GLU H H 1 7.228 0.007 . 1 . . . . 31 GLU H . 16330 1 88 . 1 1 28 28 GLU C C 13 178.354 0.006 . 1 . . . . 31 GLU C . 16330 1 89 . 1 1 28 28 GLU CA C 13 59.655 0.067 . 1 . . . . 31 GLU CA . 16330 1 90 . 1 1 28 28 GLU CB C 13 29.249 0.034 . 1 . . . . 31 GLU CB . 16330 1 91 . 1 1 28 28 GLU N N 15 119.257 0.015 . 1 . . . . 31 GLU N . 16330 1 92 . 1 1 29 29 LEU H H 1 7.83 0.008 . 1 . . . . 32 LEU H . 16330 1 93 . 1 1 29 29 LEU C C 13 179.566 0.015 . 1 . . . . 32 LEU C . 16330 1 94 . 1 1 29 29 LEU CA C 13 60.961 0.043 . 1 . . . . 32 LEU CA . 16330 1 95 . 1 1 29 29 LEU CB C 13 42.834 0.01 . 1 . . . . 32 LEU CB . 16330 1 96 . 1 1 29 29 LEU N N 15 121.297 0.034 . 1 . . . . 32 LEU N . 16330 1 97 . 1 1 30 30 ASP H H 1 8.048 0.008 . 1 . . . . 33 ASP H . 16330 1 98 . 1 1 30 30 ASP C C 13 177.938 0.011 . 1 . . . . 33 ASP C . 16330 1 99 . 1 1 30 30 ASP CA C 13 59.049 0.109 . 1 . . . . 33 ASP CA . 16330 1 100 . 1 1 30 30 ASP CB C 13 43.981 0.037 . 1 . . . . 33 ASP CB . 16330 1 101 . 1 1 30 30 ASP N N 15 122.24 0.028 . 1 . . . . 33 ASP N . 16330 1 102 . 1 1 31 31 GLU H H 1 8.134 0.007 . 1 . . . . 34 GLU H . 16330 1 103 . 1 1 31 31 GLU C C 13 178.762 0.027 . 1 . . . . 34 GLU C . 16330 1 104 . 1 1 31 31 GLU CA C 13 59.131 0.125 . 1 . . . . 34 GLU CA . 16330 1 105 . 1 1 31 31 GLU CB C 13 30.714 0.043 . 1 . . . . 34 GLU CB . 16330 1 106 . 1 1 31 31 GLU N N 15 115.623 0.012 . 1 . . . . 34 GLU N . 16330 1 107 . 1 1 32 32 LYS H H 1 8.467 0.007 . 1 . . . . 35 LYS H . 16330 1 108 . 1 1 32 32 LYS C C 13 178.72 0.077 . 1 . . . . 35 LYS C . 16330 1 109 . 1 1 32 32 LYS CA C 13 58.719 0.057 . 1 . . . . 35 LYS CA . 16330 1 110 . 1 1 32 32 LYS CB C 13 35.07 0.048 . 1 . . . . 35 LYS CB . 16330 1 111 . 1 1 32 32 LYS N N 15 114.739 0.046 . 1 . . . . 35 LYS N . 16330 1 112 . 1 1 33 33 VAL H H 1 8.643 0.007 . 1 . . . . 36 VAL H . 16330 1 113 . 1 1 33 33 VAL C C 13 176.462 0.022 . 1 . . . . 36 VAL C . 16330 1 114 . 1 1 33 33 VAL CA C 13 64.697 0.029 . 1 . . . . 36 VAL CA . 16330 1 115 . 1 1 33 33 VAL CB C 13 34.004 0.121 . 1 . . . . 36 VAL CB . 16330 1 116 . 1 1 33 33 VAL N N 15 118.534 0.028 . 1 . . . . 36 VAL N . 16330 1 117 . 1 1 34 34 MET H H 1 7.094 0.006 . 1 . . . . 37 MET H . 16330 1 118 . 1 1 34 34 MET C C 13 174.719 0 . 1 . . . . 37 MET C . 16330 1 119 . 1 1 34 34 MET CA C 13 58.086 0 . 1 . . . . 37 MET CA . 16330 1 120 . 1 1 34 34 MET CB C 13 28.458 0 . 1 . . . . 37 MET CB . 16330 1 121 . 1 1 34 34 MET N N 15 116.831 0.016 . 1 . . . . 37 MET N . 16330 1 122 . 1 1 35 35 PRO C C 13 180.099 0.041 . 1 . . . . 38 PRO C . 16330 1 123 . 1 1 35 35 PRO CA C 13 67.12 0.014 . 1 . . . . 38 PRO CA . 16330 1 124 . 1 1 35 35 PRO CB C 13 31.148 0.014 . 1 . . . . 38 PRO CB . 16330 1 125 . 1 1 36 36 LYS H H 1 7.185 0.006 . 1 . . . . 39 LYS H . 16330 1 126 . 1 1 36 36 LYS C C 13 178.465 0.058 . 1 . . . . 39 LYS C . 16330 1 127 . 1 1 36 36 LYS CA C 13 59.16 0.033 . 1 . . . . 39 LYS CA . 16330 1 128 . 1 1 36 36 LYS CB C 13 32.584 0.079 . 1 . . . . 39 LYS CB . 16330 1 129 . 1 1 36 36 LYS N N 15 115.941 0.017 . 1 . . . . 39 LYS N . 16330 1 130 . 1 1 37 37 LEU H H 1 8.163 0.006 . 1 . . . . 40 LEU H . 16330 1 131 . 1 1 37 37 LEU C C 13 180.461 0.02 . 1 . . . . 40 LEU C . 16330 1 132 . 1 1 37 37 LEU CA C 13 58.754 0.022 . 1 . . . . 40 LEU CA . 16330 1 133 . 1 1 37 37 LEU CB C 13 43.194 0.013 . 1 . . . . 40 LEU CB . 16330 1 134 . 1 1 37 37 LEU N N 15 121.305 0.034 . 1 . . . . 40 LEU N . 16330 1 135 . 1 1 38 38 ARG H H 1 9.506 0.009 . 1 . . . . 41 ARG H . 16330 1 136 . 1 1 38 38 ARG C C 13 177.336 0.005 . 1 . . . . 41 ARG C . 16330 1 137 . 1 1 38 38 ARG CA C 13 60.539 0.051 . 1 . . . . 41 ARG CA . 16330 1 138 . 1 1 38 38 ARG CB C 13 30.144 0.054 . 1 . . . . 41 ARG CB . 16330 1 139 . 1 1 38 38 ARG N N 15 118.882 0.012 . 1 . . . . 41 ARG N . 16330 1 140 . 1 1 39 39 LYS H H 1 7.208 0.009 . 1 . . . . 42 LYS H . 16330 1 141 . 1 1 39 39 LYS C C 13 177.454 0.09 . 1 . . . . 42 LYS C . 16330 1 142 . 1 1 39 39 LYS CA C 13 58.788 0.033 . 1 . . . . 42 LYS CA . 16330 1 143 . 1 1 39 39 LYS CB C 13 33.056 0.085 . 1 . . . . 42 LYS CB . 16330 1 144 . 1 1 39 39 LYS N N 15 116.87 0.036 . 1 . . . . 42 LYS N . 16330 1 145 . 1 1 40 40 ASN H H 1 7.832 0.008 . 1 . . . . 43 ASN H . 16330 1 146 . 1 1 40 40 ASN C C 13 175.949 0.033 . 1 . . . . 43 ASN C . 16330 1 147 . 1 1 40 40 ASN CA C 13 55.016 0.044 . 1 . . . . 43 ASN CA . 16330 1 148 . 1 1 40 40 ASN CB C 13 40.474 0.08 . 1 . . . . 43 ASN CB . 16330 1 149 . 1 1 40 40 ASN N N 15 111.275 0.028 . 1 . . . . 43 ASN N . 16330 1 150 . 1 1 41 41 TYR H H 1 7.891 0.008 . 1 . . . . 44 TYR H . 16330 1 151 . 1 1 41 41 TYR C C 13 175.139 0.006 . 1 . . . . 44 TYR C . 16330 1 152 . 1 1 41 41 TYR CA C 13 60.82 0.016 . 1 . . . . 44 TYR CA . 16330 1 153 . 1 1 41 41 TYR CB C 13 41.929 0.092 . 1 . . . . 44 TYR CB . 16330 1 154 . 1 1 41 41 TYR N N 15 115.297 0.009 . 1 . . . . 44 TYR N . 16330 1 155 . 1 1 42 42 ILE H H 1 7.987 0.008 . 1 . . . . 45 ILE H . 16330 1 156 . 1 1 42 42 ILE C C 13 179.903 0.012 . 1 . . . . 45 ILE C . 16330 1 157 . 1 1 42 42 ILE CA C 13 64.81 0.031 . 1 . . . . 45 ILE CA . 16330 1 158 . 1 1 42 42 ILE CB C 13 39.767 0.088 . 1 . . . . 45 ILE CB . 16330 1 159 . 1 1 42 42 ILE N N 15 117.648 0.032 . 1 . . . . 45 ILE N . 16330 1 160 . 1 1 43 43 ASP H H 1 9.427 0.008 . 1 . . . . 46 ASP H . 16330 1 161 . 1 1 43 43 ASP C C 13 176.346 0.042 . 1 . . . . 46 ASP C . 16330 1 162 . 1 1 43 43 ASP CA C 13 57.179 0.016 . 1 . . . . 46 ASP CA . 16330 1 163 . 1 1 43 43 ASP CB C 13 39.853 0.083 . 1 . . . . 46 ASP CB . 16330 1 164 . 1 1 43 43 ASP N N 15 122.997 0.021 . 1 . . . . 46 ASP N . 16330 1 165 . 1 1 44 44 ASN H H 1 7.653 0.008 . 1 . . . . 47 ASN H . 16330 1 166 . 1 1 44 44 ASN C C 13 175.353 0.017 . 1 . . . . 47 ASN C . 16330 1 167 . 1 1 44 44 ASN CA C 13 51.781 0.021 . 1 . . . . 47 ASN CA . 16330 1 168 . 1 1 44 44 ASN CB C 13 36.961 0.085 . 1 . . . . 47 ASN CB . 16330 1 169 . 1 1 44 44 ASN N N 15 112.758 0.014 . 1 . . . . 47 ASN N . 16330 1 170 . 1 1 45 45 HIS H H 1 7.844 0.008 . 1 . . . . 48 HIS H . 16330 1 171 . 1 1 45 45 HIS C C 13 174.735 0.094 . 1 . . . . 48 HIS C . 16330 1 172 . 1 1 45 45 HIS CA C 13 57.012 0.056 . 1 . . . . 48 HIS CA . 16330 1 173 . 1 1 45 45 HIS CB C 13 27.215 0.054 . 1 . . . . 48 HIS CB . 16330 1 174 . 1 1 45 45 HIS N N 15 111.524 0.038 . 1 . . . . 48 HIS N . 16330 1 175 . 1 1 46 46 LYS H H 1 8.055 0.008 . 1 . . . . 49 LYS H . 16330 1 176 . 1 1 46 46 LYS C C 13 176.814 0.043 . 1 . . . . 49 LYS C . 16330 1 177 . 1 1 46 46 LYS CA C 13 58.725 0.016 . 1 . . . . 49 LYS CA . 16330 1 178 . 1 1 46 46 LYS CB C 13 34.393 0.077 . 1 . . . . 49 LYS CB . 16330 1 179 . 1 1 46 46 LYS N N 15 116.984 0.04 . 1 . . . . 49 LYS N . 16330 1 180 . 1 1 47 47 VAL H H 1 7.644 0.007 . 1 . . . . 50 VAL H . 16330 1 181 . 1 1 47 47 VAL C C 13 174.533 0.047 . 1 . . . . 50 VAL C . 16330 1 182 . 1 1 47 47 VAL CA C 13 58.057 0.053 . 1 . . . . 50 VAL CA . 16330 1 183 . 1 1 47 47 VAL CB C 13 35.139 0.058 . 1 . . . . 50 VAL CB . 16330 1 184 . 1 1 47 47 VAL N N 15 107.475 0.044 . 1 . . . . 50 VAL N . 16330 1 185 . 1 1 48 48 GLU H H 1 8.876 0.007 . 1 . . . . 51 GLU H . 16330 1 186 . 1 1 48 48 GLU C C 13 173.909 0.032 . 1 . . . . 51 GLU C . 16330 1 187 . 1 1 48 48 GLU CA C 13 55.237 0.009 . 1 . . . . 51 GLU CA . 16330 1 188 . 1 1 48 48 GLU CB C 13 31.935 0.07 . 1 . . . . 51 GLU CB . 16330 1 189 . 1 1 48 48 GLU N N 15 121.645 0.028 . 1 . . . . 51 GLU N . 16330 1 190 . 1 1 49 49 TYR H H 1 8.681 0.008 . 1 . . . . 52 TYR H . 16330 1 191 . 1 1 49 49 TYR C C 13 173.91 0.015 . 1 . . . . 52 TYR C . 16330 1 192 . 1 1 49 49 TYR CA C 13 55.538 0.039 . 1 . . . . 52 TYR CA . 16330 1 193 . 1 1 49 49 TYR CB C 13 42.582 0.069 . 1 . . . . 52 TYR CB . 16330 1 194 . 1 1 49 49 TYR N N 15 125.121 0.024 . 1 . . . . 52 TYR N . 16330 1 195 . 1 1 50 50 GLN H H 1 8.754 0.008 . 1 . . . . 53 GLN H . 16330 1 196 . 1 1 50 50 GLN C C 13 171.338 0.019 . 1 . . . . 53 GLN C . 16330 1 197 . 1 1 50 50 GLN CA C 13 54.196 0.017 . 1 . . . . 53 GLN CA . 16330 1 198 . 1 1 50 50 GLN CB C 13 32.159 0.051 . 1 . . . . 53 GLN CB . 16330 1 199 . 1 1 50 50 GLN N N 15 130.294 0.021 . 1 . . . . 53 GLN N . 16330 1 200 . 1 1 51 51 PHE H H 1 8.335 0.007 . 1 . . . . 54 PHE H . 16330 1 201 . 1 1 51 51 PHE C C 13 175.355 0.031 . 1 . . . . 54 PHE C . 16330 1 202 . 1 1 51 51 PHE CA C 13 55.067 0.039 . 1 . . . . 54 PHE CA . 16330 1 203 . 1 1 51 51 PHE CB C 13 40.893 0.065 . 1 . . . . 54 PHE CB . 16330 1 204 . 1 1 51 51 PHE N N 15 126.442 0.011 . 1 . . . . 54 PHE N . 16330 1 205 . 1 1 52 52 VAL H H 1 8.898 0.006 . 1 . . . . 55 VAL H . 16330 1 206 . 1 1 52 52 VAL C C 13 172.81 0.052 . 1 . . . . 55 VAL C . 16330 1 207 . 1 1 52 52 VAL CA C 13 61.278 0.005 . 1 . . . . 55 VAL CA . 16330 1 208 . 1 1 52 52 VAL CB C 13 32.54 0.021 . 1 . . . . 55 VAL CB . 16330 1 209 . 1 1 52 52 VAL N N 15 132.58 0.015 . 1 . . . . 55 VAL N . 16330 1 210 . 1 1 53 53 ASN H H 1 9.074 0.009 . 1 . . . . 56 ASN H . 16330 1 211 . 1 1 53 53 ASN C C 13 175.635 0 . 1 . . . . 56 ASN C . 16330 1 212 . 1 1 53 53 ASN CA C 13 50.877 0.015 . 1 . . . . 56 ASN CA . 16330 1 213 . 1 1 53 53 ASN CB C 13 40.003 0.059 . 1 . . . . 56 ASN CB . 16330 1 214 . 1 1 53 53 ASN N N 15 127.553 0.031 . 1 . . . . 56 ASN N . 16330 1 215 . 1 1 54 54 LEU H H 1 8.872 0.008 . 1 . . . . 57 LEU H . 16330 1 216 . 1 1 54 54 LEU C C 13 177.152 0.029 . 1 . . . . 57 LEU C . 16330 1 217 . 1 1 54 54 LEU CA C 13 59.665 0.021 . 1 . . . . 57 LEU CA . 16330 1 218 . 1 1 54 54 LEU CB C 13 44.192 0.039 . 1 . . . . 57 LEU CB . 16330 1 219 . 1 1 54 54 LEU N N 15 127.581 0.036 . 1 . . . . 57 LEU N . 16330 1 220 . 1 1 55 55 ALA H H 1 8.952 0.007 . 1 . . . . 58 ALA H . 16330 1 221 . 1 1 55 55 ALA C C 13 176.837 0.06 . 1 . . . . 58 ALA C . 16330 1 222 . 1 1 55 55 ALA CA C 13 52.663 0.03 . 1 . . . . 58 ALA CA . 16330 1 223 . 1 1 55 55 ALA CB C 13 17.492 0.099 . 1 . . . . 58 ALA CB . 16330 1 224 . 1 1 55 55 ALA N N 15 119.042 0.033 . 1 . . . . 58 ALA N . 16330 1 225 . 1 1 56 56 PHE H H 1 8.763 0.009 . 1 . . . . 59 PHE H . 16330 1 226 . 1 1 56 56 PHE C C 13 176.63 0.066 . 1 . . . . 59 PHE C . 16330 1 227 . 1 1 56 56 PHE CA C 13 56.426 0.041 . 1 . . . . 59 PHE CA . 16330 1 228 . 1 1 56 56 PHE CB C 13 41.224 0.028 . 1 . . . . 59 PHE CB . 16330 1 229 . 1 1 56 56 PHE N N 15 117.213 0.016 . 1 . . . . 59 PHE N . 16330 1 230 . 1 1 57 57 LEU H H 1 7.957 0.01 . 1 . . . . 60 LEU H . 16330 1 231 . 1 1 57 57 LEU C C 13 176.119 0.069 . 1 . . . . 60 LEU C . 16330 1 232 . 1 1 57 57 LEU CA C 13 55.583 0.04 . 1 . . . . 60 LEU CA . 16330 1 233 . 1 1 57 57 LEU CB C 13 41.561 0.061 . 1 . . . . 60 LEU CB . 16330 1 234 . 1 1 57 57 LEU N N 15 126.287 0.053 . 1 . . . . 60 LEU N . 16330 1 235 . 1 1 58 58 GLY H H 1 7.489 0.006 . 1 . . . . 61 GLY H . 16330 1 236 . 1 1 58 58 GLY C C 13 175.639 0 . 1 . . . . 61 GLY C . 16330 1 237 . 1 1 58 58 GLY CA C 13 44.459 0 . 1 . . . . 61 GLY CA . 16330 1 238 . 1 1 58 58 GLY N N 15 105.607 0.008 . 1 . . . . 61 GLY N . 16330 1 239 . 1 1 59 59 LYS C C 13 176.62 0.028 . 1 . . . . 62 LYS C . 16330 1 240 . 1 1 59 59 LYS CA C 13 59.18 0.003 . 1 . . . . 62 LYS CA . 16330 1 241 . 1 1 59 59 LYS CB C 13 32.434 0.078 . 1 . . . . 62 LYS CB . 16330 1 242 . 1 1 60 60 ASP H H 1 10.174 0.009 . 1 . . . . 63 ASP H . 16330 1 243 . 1 1 60 60 ASP C C 13 177.69 0.047 . 1 . . . . 63 ASP C . 16330 1 244 . 1 1 60 60 ASP CA C 13 54.241 0.017 . 1 . . . . 63 ASP CA . 16330 1 245 . 1 1 60 60 ASP CB C 13 38.71 0.043 . 1 . . . . 63 ASP CB . 16330 1 246 . 1 1 60 60 ASP N N 15 114.572 0.026 . 1 . . . . 63 ASP N . 16330 1 247 . 1 1 61 61 SER H H 1 7.387 0.009 . 1 . . . . 64 SER H . 16330 1 248 . 1 1 61 61 SER C C 13 178.37 0.025 . 1 . . . . 64 SER C . 16330 1 249 . 1 1 61 61 SER CA C 13 63.607 0.071 . 1 . . . . 64 SER CA . 16330 1 250 . 1 1 61 61 SER CB C 13 62.296 0.093 . 1 . . . . 64 SER CB . 16330 1 251 . 1 1 61 61 SER N N 15 117.539 0.017 . 1 . . . . 64 SER N . 16330 1 252 . 1 1 62 62 ILE H H 1 7.869 0.008 . 1 . . . . 65 ILE H . 16330 1 253 . 1 1 62 62 ILE C C 13 174.879 0.066 . 1 . . . . 65 ILE C . 16330 1 254 . 1 1 62 62 ILE CA C 13 60.966 0.052 . 1 . . . . 65 ILE CA . 16330 1 255 . 1 1 62 62 ILE CB C 13 38.466 0.094 . 1 . . . . 65 ILE CB . 16330 1 256 . 1 1 62 62 ILE N N 15 118.706 0.031 . 1 . . . . 65 ILE N . 16330 1 257 . 1 1 63 63 VAL H H 1 6.995 0.009 . 1 . . . . 66 VAL H . 16330 1 258 . 1 1 63 63 VAL C C 13 178.345 0.009 . 1 . . . . 66 VAL C . 16330 1 259 . 1 1 63 63 VAL CA C 13 66.817 0.048 . 1 . . . . 66 VAL CA . 16330 1 260 . 1 1 63 63 VAL CB C 13 30.898 0.101 . 1 . . . . 66 VAL CB . 16330 1 261 . 1 1 63 63 VAL N N 15 125.502 0.045 . 1 . . . . 66 VAL N . 16330 1 262 . 1 1 64 64 GLY H H 1 7.228 0.007 . 1 . . . . 67 GLY H . 16330 1 263 . 1 1 64 64 GLY C C 13 174.412 0.081 . 1 . . . . 67 GLY C . 16330 1 264 . 1 1 64 64 GLY CA C 13 47.661 0.05 . 1 . . . . 67 GLY CA . 16330 1 265 . 1 1 64 64 GLY N N 15 101.49 0.018 . 1 . . . . 67 GLY N . 16330 1 266 . 1 1 65 65 SER H H 1 7.864 0.006 . 1 . . . . 68 SER H . 16330 1 267 . 1 1 65 65 SER C C 13 177.796 0.018 . 1 . . . . 68 SER C . 16330 1 268 . 1 1 65 65 SER CA C 13 59.95 0.036 . 1 . . . . 68 SER CA . 16330 1 269 . 1 1 65 65 SER CB C 13 64.4 0.005 . 1 . . . . 68 SER CB . 16330 1 270 . 1 1 65 65 SER N N 15 113.44 0.014 . 1 . . . . 68 SER N . 16330 1 271 . 1 1 66 66 ARG H H 1 8.534 0.007 . 1 . . . . 69 ARG H . 16330 1 272 . 1 1 66 66 ARG C C 13 177.98 0.011 . 1 . . . . 69 ARG C . 16330 1 273 . 1 1 66 66 ARG CA C 13 60.44 0.055 . 1 . . . . 69 ARG CA . 16330 1 274 . 1 1 66 66 ARG CB C 13 31.754 0.044 . 1 . . . . 69 ARG CB . 16330 1 275 . 1 1 66 66 ARG N N 15 118.834 0.028 . 1 . . . . 69 ARG N . 16330 1 276 . 1 1 67 67 ALA H H 1 7.85 0.008 . 1 . . . . 70 ALA H . 16330 1 277 . 1 1 67 67 ALA C C 13 177.976 0.023 . 1 . . . . 70 ALA C . 16330 1 278 . 1 1 67 67 ALA CA C 13 55.975 0.026 . 1 . . . . 70 ALA CA . 16330 1 279 . 1 1 67 67 ALA CB C 13 18.305 0.03 . 1 . . . . 70 ALA CB . 16330 1 280 . 1 1 67 67 ALA N N 15 119.861 0.048 . 1 . . . . 70 ALA N . 16330 1 281 . 1 1 68 68 SER H H 1 8.039 0.007 . 1 . . . . 71 SER H . 16330 1 282 . 1 1 68 68 SER C C 13 176.54 0.052 . 1 . . . . 71 SER C . 16330 1 283 . 1 1 68 68 SER CA C 13 61.202 0.012 . 1 . . . . 71 SER CA . 16330 1 284 . 1 1 68 68 SER CB C 13 63.7 0.015 . 1 . . . . 71 SER CB . 16330 1 285 . 1 1 68 68 SER N N 15 110.161 0.031 . 1 . . . . 71 SER N . 16330 1 286 . 1 1 69 69 HIS H H 1 8.823 0.01 . 1 . . . . 72 HIS H . 16330 1 287 . 1 1 69 69 HIS C C 13 177.959 0.013 . 1 . . . . 72 HIS C . 16330 1 288 . 1 1 69 69 HIS CA C 13 61.528 0.025 . 1 . . . . 72 HIS CA . 16330 1 289 . 1 1 69 69 HIS CB C 13 31.438 0.053 . 1 . . . . 72 HIS CB . 16330 1 290 . 1 1 69 69 HIS N N 15 118.483 0.032 . 1 . . . . 72 HIS N . 16330 1 291 . 1 1 70 70 ALA H H 1 8.555 0.007 . 1 . . . . 73 ALA H . 16330 1 292 . 1 1 70 70 ALA C C 13 178.869 0.009 . 1 . . . . 73 ALA C . 16330 1 293 . 1 1 70 70 ALA CA C 13 55.945 0.036 . 1 . . . . 73 ALA CA . 16330 1 294 . 1 1 70 70 ALA CB C 13 19.558 0.087 . 1 . . . . 73 ALA CB . 16330 1 295 . 1 1 70 70 ALA N N 15 124.107 0.017 . 1 . . . . 73 ALA N . 16330 1 296 . 1 1 71 71 VAL H H 1 8.153 0.007 . 1 . . . . 74 VAL H . 16330 1 297 . 1 1 71 71 VAL C C 13 177.037 0.027 . 1 . . . . 74 VAL C . 16330 1 298 . 1 1 71 71 VAL CA C 13 67.307 0.023 . 1 . . . . 74 VAL CA . 16330 1 299 . 1 1 71 71 VAL CB C 13 31.484 0.051 . 1 . . . . 74 VAL CB . 16330 1 300 . 1 1 71 71 VAL N N 15 119.801 0.032 . 1 . . . . 74 VAL N . 16330 1 301 . 1 1 72 72 LEU H H 1 8.217 0.006 . 1 . . . . 75 LEU H . 16330 1 302 . 1 1 72 72 LEU C C 13 177.661 0.014 . 1 . . . . 75 LEU C . 16330 1 303 . 1 1 72 72 LEU CA C 13 58.408 0.022 . 1 . . . . 75 LEU CA . 16330 1 304 . 1 1 72 72 LEU CB C 13 41.33 0.024 . 1 . . . . 75 LEU CB . 16330 1 305 . 1 1 72 72 LEU N N 15 118.574 0.034 . 1 . . . . 75 LEU N . 16330 1 306 . 1 1 73 73 MET H H 1 7.839 0.007 . 1 . . . . 76 MET H . 16330 1 307 . 1 1 73 73 MET C C 13 178.118 0.032 . 1 . . . . 76 MET C . 16330 1 308 . 1 1 73 73 MET CA C 13 58.452 0.15 . 1 . . . . 76 MET CA . 16330 1 309 . 1 1 73 73 MET CB C 13 33.194 0.072 . 1 . . . . 76 MET CB . 16330 1 310 . 1 1 73 73 MET N N 15 113.047 0.012 . 1 . . . . 76 MET N . 16330 1 311 . 1 1 74 74 TYR H H 1 7.712 0.008 . 1 . . . . 77 TYR H . 16330 1 312 . 1 1 74 74 TYR C C 13 175.501 0.057 . 1 . . . . 77 TYR C . 16330 1 313 . 1 1 74 74 TYR CA C 13 58.578 0.029 . 1 . . . . 77 TYR CA . 16330 1 314 . 1 1 74 74 TYR CB C 13 39.044 0.062 . 1 . . . . 77 TYR CB . 16330 1 315 . 1 1 74 74 TYR N N 15 114.95 0.01 . 1 . . . . 77 TYR N . 16330 1 316 . 1 1 75 75 ALA H H 1 9.18 0.005 . 1 . . . . 78 ALA H . 16330 1 317 . 1 1 75 75 ALA C C 13 173.705 0 . 1 . . . . 78 ALA C . 16330 1 318 . 1 1 75 75 ALA CA C 13 50.833 0 . 1 . . . . 78 ALA CA . 16330 1 319 . 1 1 75 75 ALA CB C 13 20.157 0 . 1 . . . . 78 ALA CB . 16330 1 320 . 1 1 75 75 ALA N N 15 124.657 0.029 . 1 . . . . 78 ALA N . 16330 1 321 . 1 1 76 76 PRO C C 13 180.413 0 . 1 . . . . 79 PRO C . 16330 1 322 . 1 1 76 76 PRO CA C 13 65.998 0.069 . 1 . . . . 79 PRO CA . 16330 1 323 . 1 1 76 76 PRO CB C 13 31.089 0.063 . 1 . . . . 79 PRO CB . 16330 1 324 . 1 1 77 77 LYS H H 1 8.689 0.007 . 1 . . . . 80 LYS H . 16330 1 325 . 1 1 77 77 LYS C C 13 178.465 0.091 . 1 . . . . 80 LYS C . 16330 1 326 . 1 1 77 77 LYS CA C 13 58.911 0 . 1 . . . . 80 LYS CA . 16330 1 327 . 1 1 77 77 LYS CB C 13 31.722 0.052 . 1 . . . . 80 LYS CB . 16330 1 328 . 1 1 77 77 LYS N N 15 117.146 0.025 . 1 . . . . 80 LYS N . 16330 1 329 . 1 1 78 78 SER H H 1 8.453 0.009 . 1 . . . . 81 SER H . 16330 1 330 . 1 1 78 78 SER C C 13 174.209 0.022 . 1 . . . . 81 SER C . 16330 1 331 . 1 1 78 78 SER CA C 13 59.876 0.062 . 1 . . . . 81 SER CA . 16330 1 332 . 1 1 78 78 SER CB C 13 64.735 0.021 . 1 . . . . 81 SER CB . 16330 1 333 . 1 1 78 78 SER N N 15 115.434 0.065 . 1 . . . . 81 SER N . 16330 1 334 . 1 1 79 79 PHE H H 1 7.593 0.006 . 1 . . . . 82 PHE H . 16330 1 335 . 1 1 79 79 PHE C C 13 175.9 0.003 . 1 . . . . 82 PHE C . 16330 1 336 . 1 1 79 79 PHE CA C 13 62.313 0.019 . 1 . . . . 82 PHE CA . 16330 1 337 . 1 1 79 79 PHE CB C 13 40.55 0.064 . 1 . . . . 82 PHE CB . 16330 1 338 . 1 1 79 79 PHE N N 15 121.193 0.018 . 1 . . . . 82 PHE N . 16330 1 339 . 1 1 80 80 LEU H H 1 8.588 0.008 . 1 . . . . 83 LEU H . 16330 1 340 . 1 1 80 80 LEU C C 13 180.171 0.016 . 1 . . . . 83 LEU C . 16330 1 341 . 1 1 80 80 LEU CA C 13 58.473 0.034 . 1 . . . . 83 LEU CA . 16330 1 342 . 1 1 80 80 LEU CB C 13 40.155 0.077 . 1 . . . . 83 LEU CB . 16330 1 343 . 1 1 80 80 LEU N N 15 118.636 0.036 . 1 . . . . 83 LEU N . 16330 1 344 . 1 1 81 81 ASP H H 1 8.022 0.006 . 1 . . . . 84 ASP H . 16330 1 345 . 1 1 81 81 ASP C C 13 177.896 0.044 . 1 . . . . 84 ASP C . 16330 1 346 . 1 1 81 81 ASP CA C 13 57.537 0.084 . 1 . . . . 84 ASP CA . 16330 1 347 . 1 1 81 81 ASP CB C 13 39.991 0.085 . 1 . . . . 84 ASP CB . 16330 1 348 . 1 1 81 81 ASP N N 15 120.563 0.027 . 1 . . . . 84 ASP N . 16330 1 349 . 1 1 82 82 PHE H H 1 8.168 0.006 . 1 . . . . 85 PHE H . 16330 1 350 . 1 1 82 82 PHE C C 13 177 0.035 . 1 . . . . 85 PHE C . 16330 1 351 . 1 1 82 82 PHE CA C 13 61.527 0.042 . 1 . . . . 85 PHE CA . 16330 1 352 . 1 1 82 82 PHE CB C 13 39.24 0.064 . 1 . . . . 85 PHE CB . 16330 1 353 . 1 1 82 82 PHE N N 15 121.582 0.073 . 1 . . . . 85 PHE N . 16330 1 354 . 1 1 83 83 GLN H H 1 8.363 0.008 . 1 . . . . 86 GLN H . 16330 1 355 . 1 1 83 83 GLN C C 13 176.9 0.02 . 1 . . . . 86 GLN C . 16330 1 356 . 1 1 83 83 GLN CA C 13 60.478 0.082 . 1 . . . . 86 GLN CA . 16330 1 357 . 1 1 83 83 GLN CB C 13 29.87 0.062 . 1 . . . . 86 GLN CB . 16330 1 358 . 1 1 83 83 GLN N N 15 117.574 0.045 . 1 . . . . 86 GLN N . 16330 1 359 . 1 1 84 84 LYS H H 1 7.68 0.005 . 1 . . . . 87 LYS H . 16330 1 360 . 1 1 84 84 LYS C C 13 179.964 0.02 . 1 . . . . 87 LYS C . 16330 1 361 . 1 1 84 84 LYS CA C 13 58.975 0.014 . 1 . . . . 87 LYS CA . 16330 1 362 . 1 1 84 84 LYS CB C 13 32.341 0.073 . 1 . . . . 87 LYS CB . 16330 1 363 . 1 1 84 84 LYS N N 15 117.806 0.021 . 1 . . . . 87 LYS N . 16330 1 364 . 1 1 85 85 GLN H H 1 7.735 0.01 . 1 . . . . 88 GLN H . 16330 1 365 . 1 1 85 85 GLN C C 13 178.069 0.028 . 1 . . . . 88 GLN C . 16330 1 366 . 1 1 85 85 GLN CA C 13 58.106 0.069 . 1 . . . . 88 GLN CA . 16330 1 367 . 1 1 85 85 GLN CB C 13 28.628 0.053 . 1 . . . . 88 GLN CB . 16330 1 368 . 1 1 85 85 GLN N N 15 116.79 0.062 . 1 . . . . 88 GLN N . 16330 1 369 . 1 1 86 86 LEU H H 1 7.685 0.007 . 1 . . . . 89 LEU H . 16330 1 370 . 1 1 86 86 LEU C C 13 179.197 0.035 . 1 . . . . 89 LEU C . 16330 1 371 . 1 1 86 86 LEU CA C 13 57.61 0.113 . 1 . . . . 89 LEU CA . 16330 1 372 . 1 1 86 86 LEU CB C 13 40.739 0.051 . 1 . . . . 89 LEU CB . 16330 1 373 . 1 1 86 86 LEU N N 15 121.948 0.026 . 1 . . . . 89 LEU N . 16330 1 374 . 1 1 87 87 PHE H H 1 8.073 0.006 . 1 . . . . 90 PHE H . 16330 1 375 . 1 1 87 87 PHE C C 13 179.144 0.092 . 1 . . . . 90 PHE C . 16330 1 376 . 1 1 87 87 PHE CA C 13 63.247 0.011 . 1 . . . . 90 PHE CA . 16330 1 377 . 1 1 87 87 PHE CB C 13 38.773 0.036 . 1 . . . . 90 PHE CB . 16330 1 378 . 1 1 87 87 PHE N N 15 115.387 0.031 . 1 . . . . 90 PHE N . 16330 1 379 . 1 1 88 88 ALA H H 1 7.725 0.006 . 1 . . . . 91 ALA H . 16330 1 380 . 1 1 88 88 ALA C C 13 178.659 0.049 . 1 . . . . 91 ALA C . 16330 1 381 . 1 1 88 88 ALA CA C 13 54.365 0.029 . 1 . . . . 91 ALA CA . 16330 1 382 . 1 1 88 88 ALA CB C 13 18.19 0.04 . 1 . . . . 91 ALA CB . 16330 1 383 . 1 1 88 88 ALA N N 15 118.278 0.091 . 1 . . . . 91 ALA N . 16330 1 384 . 1 1 89 89 ALA H H 1 7.286 0.006 . 1 . . . . 92 ALA H . 16330 1 385 . 1 1 89 89 ALA C C 13 175.575 0.056 . 1 . . . . 92 ALA C . 16330 1 386 . 1 1 89 89 ALA CA C 13 51.206 0.018 . 1 . . . . 92 ALA CA . 16330 1 387 . 1 1 89 89 ALA CB C 13 19.728 0.082 . 1 . . . . 92 ALA CB . 16330 1 388 . 1 1 89 89 ALA N N 15 120.488 0.049 . 1 . . . . 92 ALA N . 16330 1 389 . 1 1 90 90 GLN H H 1 6.814 0.007 . 1 . . . . 93 GLN H . 16330 1 390 . 1 1 90 90 GLN C C 13 175.744 0 . 1 . . . . 93 GLN C . 16330 1 391 . 1 1 90 90 GLN CA C 13 57.8 0.038 . 1 . . . . 93 GLN CA . 16330 1 392 . 1 1 90 90 GLN CB C 13 31.987 0.075 . 1 . . . . 93 GLN CB . 16330 1 393 . 1 1 90 90 GLN N N 15 117.975 0.043 . 1 . . . . 93 GLN N . 16330 1 394 . 1 1 91 91 GLN H H 1 3.512 0.004 . 1 . . . . 94 GLN H . 16330 1 395 . 1 1 91 91 GLN C C 13 173.654 0 . 1 . . . . 94 GLN C . 16330 1 396 . 1 1 91 91 GLN CA C 13 53.132 0.021 . 1 . . . . 94 GLN CA . 16330 1 397 . 1 1 91 91 GLN CB C 13 30.441 0.034 . 1 . . . . 94 GLN CB . 16330 1 398 . 1 1 91 91 GLN N N 15 123.518 0.015 . 1 . . . . 94 GLN N . 16330 1 399 . 1 1 92 92 ASP H H 1 7.736 0.008 . 1 . . . . 95 ASP H . 16330 1 400 . 1 1 92 92 ASP C C 13 176.427 0.04 . 1 . . . . 95 ASP C . 16330 1 401 . 1 1 92 92 ASP CA C 13 55.695 0.022 . 1 . . . . 95 ASP CA . 16330 1 402 . 1 1 92 92 ASP CB C 13 42.735 0.02 . 1 . . . . 95 ASP CB . 16330 1 403 . 1 1 92 92 ASP N N 15 119.944 0.015 . 1 . . . . 95 ASP N . 16330 1 404 . 1 1 93 93 GLU H H 1 9.061 0.007 . 1 . . . . 96 GLU H . 16330 1 405 . 1 1 93 93 GLU C C 13 176.653 0.075 . 1 . . . . 96 GLU C . 16330 1 406 . 1 1 93 93 GLU CA C 13 59.006 0.097 . 1 . . . . 96 GLU CA . 16330 1 407 . 1 1 93 93 GLU CB C 13 29.803 0.031 . 1 . . . . 96 GLU CB . 16330 1 408 . 1 1 93 93 GLU N N 15 122.036 0.021 . 1 . . . . 96 GLU N . 16330 1 409 . 1 1 94 94 ASN H H 1 8.442 0.008 . 1 . . . . 97 ASN H . 16330 1 410 . 1 1 94 94 ASN C C 13 175.484 0.029 . 1 . . . . 97 ASN C . 16330 1 411 . 1 1 94 94 ASN CA C 13 53.953 0.071 . 1 . . . . 97 ASN CA . 16330 1 412 . 1 1 94 94 ASN CB C 13 38.707 0.033 . 1 . . . . 97 ASN CB . 16330 1 413 . 1 1 94 94 ASN N N 15 115.496 0.043 . 1 . . . . 97 ASN N . 16330 1 414 . 1 1 95 95 LYS H H 1 8.215 0.007 . 1 . . . . 98 LYS H . 16330 1 415 . 1 1 95 95 LYS C C 13 176.93 0 . 1 . . . . 98 LYS C . 16330 1 416 . 1 1 95 95 LYS CA C 13 55.249 0.106 . 1 . . . . 98 LYS CA . 16330 1 417 . 1 1 95 95 LYS CB C 13 34.461 0.05 . 1 . . . . 98 LYS CB . 16330 1 418 . 1 1 95 95 LYS N N 15 120.914 0.021 . 1 . . . . 98 LYS N . 16330 1 419 . 1 1 96 96 GLU H H 1 8.684 0.002 . 1 . . . . 99 GLU H . 16330 1 420 . 1 1 96 96 GLU C C 13 175.655 0 . 1 . . . . 99 GLU C . 16330 1 421 . 1 1 96 96 GLU CA C 13 55.474 0.146 . 1 . . . . 99 GLU CA . 16330 1 422 . 1 1 96 96 GLU CB C 13 27.824 0.029 . 1 . . . . 99 GLU CB . 16330 1 423 . 1 1 96 96 GLU N N 15 125.265 0.007 . 1 . . . . 99 GLU N . 16330 1 424 . 1 1 97 97 TRP H H 1 7.37 0.007 . 1 . . . . 100 TRP H . 16330 1 425 . 1 1 97 97 TRP C C 13 176.805 0.013 . 1 . . . . 100 TRP C . 16330 1 426 . 1 1 97 97 TRP CA C 13 55.883 0.046 . 1 . . . . 100 TRP CA . 16330 1 427 . 1 1 97 97 TRP CB C 13 30.048 0.089 . 1 . . . . 100 TRP CB . 16330 1 428 . 1 1 97 97 TRP N N 15 120.066 0.018 . 1 . . . . 100 TRP N . 16330 1 429 . 1 1 98 98 LEU H H 1 8.912 0.005 . 1 . . . . 101 LEU H . 16330 1 430 . 1 1 98 98 LEU C C 13 174.802 0 . 1 . . . . 101 LEU C . 16330 1 431 . 1 1 98 98 LEU CA C 13 54.244 0.01 . 1 . . . . 101 LEU CA . 16330 1 432 . 1 1 98 98 LEU CB C 13 39.547 0.075 . 1 . . . . 101 LEU CB . 16330 1 433 . 1 1 98 98 LEU N N 15 129.673 0.023 . 1 . . . . 101 LEU N . 16330 1 434 . 1 1 99 99 THR H H 1 7.335 0.007 . 1 . . . . 102 THR H . 16330 1 435 . 1 1 99 99 THR C C 13 175.213 0.009 . 1 . . . . 102 THR C . 16330 1 436 . 1 1 99 99 THR CA C 13 58.836 0.07 . 1 . . . . 102 THR CA . 16330 1 437 . 1 1 99 99 THR CB C 13 71.604 0.017 . 1 . . . . 102 THR CB . 16330 1 438 . 1 1 99 99 THR N N 15 110.905 0.021 . 1 . . . . 102 THR N . 16330 1 439 . 1 1 100 100 LYS H H 1 8.756 0.007 . 1 . . . . 103 LYS H . 16330 1 440 . 1 1 100 100 LYS C C 13 177.695 0.037 . 1 . . . . 103 LYS C . 16330 1 441 . 1 1 100 100 LYS CA C 13 58.911 0.141 . 1 . . . . 103 LYS CA . 16330 1 442 . 1 1 100 100 LYS CB C 13 32.207 0.013 . 1 . . . . 103 LYS CB . 16330 1 443 . 1 1 100 100 LYS N N 15 119.983 0.036 . 1 . . . . 103 LYS N . 16330 1 444 . 1 1 101 101 GLU H H 1 8.196 0.009 . 1 . . . . 104 GLU H . 16330 1 445 . 1 1 101 101 GLU C C 13 179.392 0.018 . 1 . . . . 104 GLU C . 16330 1 446 . 1 1 101 101 GLU CA C 13 60.288 0.031 . 1 . . . . 104 GLU CA . 16330 1 447 . 1 1 101 101 GLU CB C 13 29.182 0.039 . 1 . . . . 104 GLU CB . 16330 1 448 . 1 1 101 101 GLU N N 15 116.642 0.029 . 1 . . . . 104 GLU N . 16330 1 449 . 1 1 102 102 LEU H H 1 7.747 0.008 . 1 . . . . 105 LEU H . 16330 1 450 . 1 1 102 102 LEU C C 13 179.038 0.042 . 1 . . . . 105 LEU C . 16330 1 451 . 1 1 102 102 LEU CA C 13 58.88 0.049 . 1 . . . . 105 LEU CA . 16330 1 452 . 1 1 102 102 LEU CB C 13 42.351 0.048 . 1 . . . . 105 LEU CB . 16330 1 453 . 1 1 102 102 LEU N N 15 122.599 0.013 . 1 . . . . 105 LEU N . 16330 1 454 . 1 1 103 103 LEU H H 1 8.737 0.007 . 1 . . . . 106 LEU H . 16330 1 455 . 1 1 103 103 LEU C C 13 178.907 0.018 . 1 . . . . 106 LEU C . 16330 1 456 . 1 1 103 103 LEU CA C 13 58.686 0.041 . 1 . . . . 106 LEU CA . 16330 1 457 . 1 1 103 103 LEU CB C 13 40.745 0.053 . 1 . . . . 106 LEU CB . 16330 1 458 . 1 1 103 103 LEU N N 15 121.354 0.047 . 1 . . . . 106 LEU N . 16330 1 459 . 1 1 104 104 ASP H H 1 8.972 0.006 . 1 . . . . 107 ASP H . 16330 1 460 . 1 1 104 104 ASP C C 13 178.781 0.046 . 1 . . . . 107 ASP C . 16330 1 461 . 1 1 104 104 ASP CA C 13 58.038 0.093 . 1 . . . . 107 ASP CA . 16330 1 462 . 1 1 104 104 ASP CB C 13 39.373 0.064 . 1 . . . . 107 ASP CB . 16330 1 463 . 1 1 104 104 ASP N N 15 120.013 0.023 . 1 . . . . 107 ASP N . 16330 1 464 . 1 1 105 105 LYS H H 1 7.381 0.01 . 1 . . . . 108 LYS H . 16330 1 465 . 1 1 105 105 LYS C C 13 179.423 0.008 . 1 . . . . 108 LYS C . 16330 1 466 . 1 1 105 105 LYS CA C 13 60.172 0.134 . 1 . . . . 108 LYS CA . 16330 1 467 . 1 1 105 105 LYS CB C 13 32.069 0.096 . 1 . . . . 108 LYS CB . 16330 1 468 . 1 1 105 105 LYS N N 15 119.682 0.032 . 1 . . . . 108 LYS N . 16330 1 469 . 1 1 106 106 HIS H H 1 8.447 0.006 . 1 . . . . 109 HIS H . 16330 1 470 . 1 1 106 106 HIS C C 13 178.687 0.006 . 1 . . . . 109 HIS C . 16330 1 471 . 1 1 106 106 HIS CA C 13 61.226 0.028 . 1 . . . . 109 HIS CA . 16330 1 472 . 1 1 106 106 HIS CB C 13 29.491 0 . 1 . . . . 109 HIS CB . 16330 1 473 . 1 1 106 106 HIS N N 15 119.825 0.029 . 1 . . . . 109 HIS N . 16330 1 474 . 1 1 107 107 ILE H H 1 9.008 0.007 . 1 . . . . 110 ILE H . 16330 1 475 . 1 1 107 107 ILE C C 13 179.572 0.014 . 1 . . . . 110 ILE C . 16330 1 476 . 1 1 107 107 ILE CA C 13 65.695 0.01 . 1 . . . . 110 ILE CA . 16330 1 477 . 1 1 107 107 ILE CB C 13 38.365 0.076 . 1 . . . . 110 ILE CB . 16330 1 478 . 1 1 107 107 ILE N N 15 122.552 0.023 . 1 . . . . 110 ILE N . 16330 1 479 . 1 1 108 108 LYS H H 1 8.385 0.007 . 1 . . . . 111 LYS H . 16330 1 480 . 1 1 108 108 LYS C C 13 179.382 0.047 . 1 . . . . 111 LYS C . 16330 1 481 . 1 1 108 108 LYS CA C 13 59.851 0.013 . 1 . . . . 111 LYS CA . 16330 1 482 . 1 1 108 108 LYS CB C 13 32.227 0.05 . 1 . . . . 111 LYS CB . 16330 1 483 . 1 1 108 108 LYS N N 15 121.337 0.031 . 1 . . . . 111 LYS N . 16330 1 484 . 1 1 109 109 GLN H H 1 7.74 0.007 . 1 . . . . 112 GLN H . 16330 1 485 . 1 1 109 109 GLN C C 13 175.851 0.025 . 1 . . . . 112 GLN C . 16330 1 486 . 1 1 109 109 GLN CA C 13 56.986 0.025 . 1 . . . . 112 GLN CA . 16330 1 487 . 1 1 109 109 GLN CB C 13 28.339 0.021 . 1 . . . . 112 GLN CB . 16330 1 488 . 1 1 109 109 GLN N N 15 118.053 0.039 . 1 . . . . 112 GLN N . 16330 1 489 . 1 1 110 110 LEU H H 1 7.389 0.009 . 1 . . . . 113 LEU H . 16330 1 490 . 1 1 110 110 LEU C C 13 176.715 0.015 . 1 . . . . 113 LEU C . 16330 1 491 . 1 1 110 110 LEU CA C 13 55.806 0.041 . 1 . . . . 113 LEU CA . 16330 1 492 . 1 1 110 110 LEU CB C 13 41.787 0.042 . 1 . . . . 113 LEU CB . 16330 1 493 . 1 1 110 110 LEU N N 15 116.911 0.019 . 1 . . . . 113 LEU N . 16330 1 494 . 1 1 111 111 HIS H H 1 7.796 0.006 . 1 . . . . 114 HIS H . 16330 1 495 . 1 1 111 111 HIS C C 13 174.63 0.014 . 1 . . . . 114 HIS C . 16330 1 496 . 1 1 111 111 HIS CA C 13 56.589 0.027 . 1 . . . . 114 HIS CA . 16330 1 497 . 1 1 111 111 HIS CB C 13 26.41 0.059 . 1 . . . . 114 HIS CB . 16330 1 498 . 1 1 111 111 HIS N N 15 113.639 0.036 . 1 . . . . 114 HIS N . 16330 1 499 . 1 1 112 112 LEU H H 1 9.24 0.007 . 1 . . . . 115 LEU H . 16330 1 500 . 1 1 112 112 LEU C C 13 177.429 0.012 . 1 . . . . 115 LEU C . 16330 1 501 . 1 1 112 112 LEU CA C 13 53.803 0.01 . 1 . . . . 115 LEU CA . 16330 1 502 . 1 1 112 112 LEU CB C 13 43.239 0.037 . 1 . . . . 115 LEU CB . 16330 1 503 . 1 1 112 112 LEU N N 15 119.62 0.026 . 1 . . . . 115 LEU N . 16330 1 504 . 1 1 113 113 ASP H H 1 8.064 0.007 . 1 . . . . 116 ASP H . 16330 1 505 . 1 1 113 113 ASP C C 13 176.392 0.024 . 1 . . . . 116 ASP C . 16330 1 506 . 1 1 113 113 ASP CA C 13 54.352 0.047 . 1 . . . . 116 ASP CA . 16330 1 507 . 1 1 113 113 ASP CB C 13 41.539 0.073 . 1 . . . . 116 ASP CB . 16330 1 508 . 1 1 113 113 ASP N N 15 117.976 0.04 . 1 . . . . 116 ASP N . 16330 1 509 . 1 1 114 114 LYS H H 1 8.511 0.007 . 1 . . . . 117 LYS H . 16330 1 510 . 1 1 114 114 LYS C C 13 178.36 0.034 . 1 . . . . 117 LYS C . 16330 1 511 . 1 1 114 114 LYS CA C 13 59.143 0.039 . 1 . . . . 117 LYS CA . 16330 1 512 . 1 1 114 114 LYS CB C 13 32.199 0.01 . 1 . . . . 117 LYS CB . 16330 1 513 . 1 1 114 114 LYS N N 15 122.048 0.047 . 1 . . . . 117 LYS N . 16330 1 514 . 1 1 115 115 GLU H H 1 8.345 0.008 . 1 . . . . 118 GLU H . 16330 1 515 . 1 1 115 115 GLU C C 13 179.45 0.002 . 1 . . . . 118 GLU C . 16330 1 516 . 1 1 115 115 GLU CA C 13 59.738 0.041 . 1 . . . . 118 GLU CA . 16330 1 517 . 1 1 115 115 GLU CB C 13 29.245 0.032 . 1 . . . . 118 GLU CB . 16330 1 518 . 1 1 115 115 GLU N N 15 117.855 0.024 . 1 . . . . 118 GLU N . 16330 1 519 . 1 1 116 116 THR H H 1 8.019 0.009 . 1 . . . . 119 THR H . 16330 1 520 . 1 1 116 116 THR C C 13 175.572 0.032 . 1 . . . . 119 THR C . 16330 1 521 . 1 1 116 116 THR CA C 13 67.317 0.016 . 1 . . . . 119 THR CA . 16330 1 522 . 1 1 116 116 THR N N 15 119.57 0.044 . 1 . . . . 119 THR N . 16330 1 523 . 1 1 117 117 GLU H H 1 8.485 0.008 . 1 . . . . 120 GLU H . 16330 1 524 . 1 1 117 117 GLU C C 13 177.156 0.017 . 1 . . . . 120 GLU C . 16330 1 525 . 1 1 117 117 GLU CA C 13 60.918 0.023 . 1 . . . . 120 GLU CA . 16330 1 526 . 1 1 117 117 GLU CB C 13 31.549 0.076 . 1 . . . . 120 GLU CB . 16330 1 527 . 1 1 117 117 GLU N N 15 121.722 0.019 . 1 . . . . 120 GLU N . 16330 1 528 . 1 1 118 118 ASN H H 1 8.208 0.008 . 1 . . . . 121 ASN H . 16330 1 529 . 1 1 118 118 ASN C C 13 177.792 0.048 . 1 . . . . 121 ASN C . 16330 1 530 . 1 1 118 118 ASN CA C 13 56.049 0.057 . 1 . . . . 121 ASN CA . 16330 1 531 . 1 1 118 118 ASN CB C 13 38.488 0.067 . 1 . . . . 121 ASN CB . 16330 1 532 . 1 1 118 118 ASN N N 15 114.379 0.03 . 1 . . . . 121 ASN N . 16330 1 533 . 1 1 119 119 LYS H H 1 7.792 0.008 . 1 . . . . 122 LYS H . 16330 1 534 . 1 1 119 119 LYS C C 13 178.729 0.016 . 1 . . . . 122 LYS C . 16330 1 535 . 1 1 119 119 LYS CA C 13 59.98 0.033 . 1 . . . . 122 LYS CA . 16330 1 536 . 1 1 119 119 LYS CB C 13 32.241 0.025 . 1 . . . . 122 LYS CB . 16330 1 537 . 1 1 119 119 LYS N N 15 120.53 0.023 . 1 . . . . 122 LYS N . 16330 1 538 . 1 1 120 120 ILE H H 1 7.866 0.009 . 1 . . . . 123 ILE H . 16330 1 539 . 1 1 120 120 ILE C C 13 176.831 0.023 . 1 . . . . 123 ILE C . 16330 1 540 . 1 1 120 120 ILE CA C 13 66.196 0.052 . 1 . . . . 123 ILE CA . 16330 1 541 . 1 1 120 120 ILE CB C 13 38.738 0.102 . 1 . . . . 123 ILE CB . 16330 1 542 . 1 1 120 120 ILE N N 15 119.954 0.113 . 1 . . . . 123 ILE N . 16330 1 543 . 1 1 121 121 ILE H H 1 7.836 0.008 . 1 . . . . 124 ILE H . 16330 1 544 . 1 1 121 121 ILE C C 13 176.219 0.034 . 1 . . . . 124 ILE C . 16330 1 545 . 1 1 121 121 ILE CA C 13 65.587 0.075 . 1 . . . . 124 ILE CA . 16330 1 546 . 1 1 121 121 ILE CB C 13 38.322 0.034 . 1 . . . . 124 ILE CB . 16330 1 547 . 1 1 121 121 ILE N N 15 117.773 0.042 . 1 . . . . 124 ILE N . 16330 1 548 . 1 1 122 122 LYS H H 1 7.75 0.008 . 1 . . . . 125 LYS H . 16330 1 549 . 1 1 122 122 LYS C C 13 180.461 0.005 . 1 . . . . 125 LYS C . 16330 1 550 . 1 1 122 122 LYS CA C 13 58.759 0.045 . 1 . . . . 125 LYS CA . 16330 1 551 . 1 1 122 122 LYS CB C 13 32.737 0.033 . 1 . . . . 125 LYS CB . 16330 1 552 . 1 1 122 122 LYS N N 15 114.288 0.013 . 1 . . . . 125 LYS N . 16330 1 553 . 1 1 123 123 ASP H H 1 8.343 0.006 . 1 . . . . 126 ASP H . 16330 1 554 . 1 1 123 123 ASP C C 13 180.613 0.013 . 1 . . . . 126 ASP C . 16330 1 555 . 1 1 123 123 ASP CA C 13 59.121 0.022 . 1 . . . . 126 ASP CA . 16330 1 556 . 1 1 123 123 ASP CB C 13 44.445 0.044 . 1 . . . . 126 ASP CB . 16330 1 557 . 1 1 123 123 ASP N N 15 121.168 0.025 . 1 . . . . 126 ASP N . 16330 1 558 . 1 1 124 124 TYR H H 1 7.956 0.008 . 1 . . . . 127 TYR H . 16330 1 559 . 1 1 124 124 TYR C C 13 175.314 0 . 1 . . . . 127 TYR C . 16330 1 560 . 1 1 124 124 TYR CA C 13 59.778 0 . 1 . . . . 127 TYR CA . 16330 1 561 . 1 1 124 124 TYR CB C 13 36.966 0 . 1 . . . . 127 TYR CB . 16330 1 562 . 1 1 124 124 TYR N N 15 115.235 0.017 . 1 . . . . 127 TYR N . 16330 1 563 . 1 1 125 125 LYS C C 13 176.847 0 . 1 . . . . 128 LYS C . 16330 1 564 . 1 1 125 125 LYS CA C 13 56.647 0.037 . 1 . . . . 128 LYS CA . 16330 1 565 . 1 1 125 125 LYS CB C 13 34.474 0.06 . 1 . . . . 128 LYS CB . 16330 1 566 . 1 1 126 126 THR H H 1 7.487 0.009 . 1 . . . . 129 THR H . 16330 1 567 . 1 1 126 126 THR C C 13 171.428 0 . 1 . . . . 129 THR C . 16330 1 568 . 1 1 126 126 THR CA C 13 63.127 0 . 1 . . . . 129 THR CA . 16330 1 569 . 1 1 126 126 THR CB C 13 70.039 0 . 1 . . . . 129 THR CB . 16330 1 570 . 1 1 126 126 THR N N 15 118.942 0.017 . 1 . . . . 129 THR N . 16330 1 571 . 1 1 129 129 SER C C 13 174.575 0.074 . 1 . . . . 132 SER C . 16330 1 572 . 1 1 129 129 SER CA C 13 57.556 0.019 . 1 . . . . 132 SER CA . 16330 1 573 . 1 1 129 129 SER CB C 13 65.118 0.042 . 1 . . . . 132 SER CB . 16330 1 574 . 1 1 130 130 LYS H H 1 9.529 0.009 . 1 . . . . 133 LYS H . 16330 1 575 . 1 1 130 130 LYS C C 13 180.633 0.055 . 1 . . . . 133 LYS C . 16330 1 576 . 1 1 130 130 LYS CA C 13 60.856 0.053 . 1 . . . . 133 LYS CA . 16330 1 577 . 1 1 130 130 LYS CB C 13 32.638 0.014 . 1 . . . . 133 LYS CB . 16330 1 578 . 1 1 130 130 LYS N N 15 119.238 0.031 . 1 . . . . 133 LYS N . 16330 1 579 . 1 1 131 131 SER H H 1 8.797 0.008 . 1 . . . . 134 SER H . 16330 1 580 . 1 1 131 131 SER C C 13 176.56 0.045 . 1 . . . . 134 SER C . 16330 1 581 . 1 1 131 131 SER CA C 13 63.23 0 . 1 . . . . 134 SER CA . 16330 1 582 . 1 1 131 131 SER N N 15 116.935 0.024 . 1 . . . . 134 SER N . 16330 1 583 . 1 1 132 132 TRP H H 1 8.208 0.009 . 1 . . . . 135 TRP H . 16330 1 584 . 1 1 132 132 TRP C C 13 180.446 0 . 1 . . . . 135 TRP C . 16330 1 585 . 1 1 132 132 TRP CA C 13 61.744 0 . 1 . . . . 135 TRP CA . 16330 1 586 . 1 1 132 132 TRP CB C 13 28.222 0 . 1 . . . . 135 TRP CB . 16330 1 587 . 1 1 132 132 TRP N N 15 126.96 0.012 . 1 . . . . 135 TRP N . 16330 1 588 . 1 1 133 133 LYS C C 13 179.687 0 . 1 . . . . 136 LYS C . 16330 1 589 . 1 1 133 133 LYS CA C 13 59.492 0.005 . 1 . . . . 136 LYS CA . 16330 1 590 . 1 1 133 133 LYS CB C 13 32.437 0.019 . 1 . . . . 136 LYS CB . 16330 1 591 . 1 1 134 134 ALA H H 1 8.179 0.008 . 1 . . . . 137 ALA H . 16330 1 592 . 1 1 134 134 ALA C C 13 179.435 0.035 . 1 . . . . 137 ALA C . 16330 1 593 . 1 1 134 134 ALA CA C 13 55.134 0.031 . 1 . . . . 137 ALA CA . 16330 1 594 . 1 1 134 134 ALA CB C 13 17.62 0.061 . 1 . . . . 137 ALA CB . 16330 1 595 . 1 1 134 134 ALA N N 15 124.222 0.017 . 1 . . . . 137 ALA N . 16330 1 596 . 1 1 135 135 ALA H H 1 7.7 0.008 . 1 . . . . 138 ALA H . 16330 1 597 . 1 1 135 135 ALA C C 13 181.058 0.021 . 1 . . . . 138 ALA C . 16330 1 598 . 1 1 135 135 ALA CA C 13 54.942 0.112 . 1 . . . . 138 ALA CA . 16330 1 599 . 1 1 135 135 ALA CB C 13 18.944 0.068 . 1 . . . . 138 ALA CB . 16330 1 600 . 1 1 135 135 ALA N N 15 119.965 0.015 . 1 . . . . 138 ALA N . 16330 1 601 . 1 1 136 136 GLU H H 1 7.469 0.01 . 1 . . . . 139 GLU H . 16330 1 602 . 1 1 136 136 GLU C C 13 179.387 0.024 . 1 . . . . 139 GLU C . 16330 1 603 . 1 1 136 136 GLU CA C 13 59.116 0.026 . 1 . . . . 139 GLU CA . 16330 1 604 . 1 1 136 136 GLU CB C 13 29.58 0.062 . 1 . . . . 139 GLU CB . 16330 1 605 . 1 1 136 136 GLU N N 15 117.543 0.026 . 1 . . . . 139 GLU N . 16330 1 606 . 1 1 137 137 LYS H H 1 8.152 0.008 . 1 . . . . 140 LYS H . 16330 1 607 . 1 1 137 137 LYS C C 13 178.315 0 . 1 . . . . 140 LYS C . 16330 1 608 . 1 1 137 137 LYS CA C 13 59.381 0.05 . 1 . . . . 140 LYS CA . 16330 1 609 . 1 1 137 137 LYS CB C 13 31.651 0.047 . 1 . . . . 140 LYS CB . 16330 1 610 . 1 1 137 137 LYS N N 15 123.106 0.022 . 1 . . . . 140 LYS N . 16330 1 611 . 1 1 138 138 ASP H H 1 7.567 0.007 . 1 . . . . 141 ASP H . 16330 1 612 . 1 1 138 138 ASP C C 13 177.938 0.022 . 1 . . . . 141 ASP C . 16330 1 613 . 1 1 138 138 ASP CA C 13 57.308 0.009 . 1 . . . . 141 ASP CA . 16330 1 614 . 1 1 138 138 ASP CB C 13 41.974 0.064 . 1 . . . . 141 ASP CB . 16330 1 615 . 1 1 138 138 ASP N N 15 120.572 0.014 . 1 . . . . 141 ASP N . 16330 1 616 . 1 1 139 139 LYS H H 1 6.775 0.007 . 1 . . . . 142 LYS H . 16330 1 617 . 1 1 139 139 LYS C C 13 179.543 0.007 . 1 . . . . 142 LYS C . 16330 1 618 . 1 1 139 139 LYS CA C 13 60.315 0.093 . 1 . . . . 142 LYS CA . 16330 1 619 . 1 1 139 139 LYS CB C 13 32.028 0.088 . 1 . . . . 142 LYS CB . 16330 1 620 . 1 1 139 139 LYS N N 15 114.71 0.015 . 1 . . . . 142 LYS N . 16330 1 621 . 1 1 140 140 LYS H H 1 7.383 0.008 . 1 . . . . 143 LYS H . 16330 1 622 . 1 1 140 140 LYS C C 13 177.598 0.038 . 1 . . . . 143 LYS C . 16330 1 623 . 1 1 140 140 LYS CA C 13 59.257 0.021 . 1 . . . . 143 LYS CA . 16330 1 624 . 1 1 140 140 LYS CB C 13 32.492 0.043 . 1 . . . . 143 LYS CB . 16330 1 625 . 1 1 140 140 LYS N N 15 121.381 0.028 . 1 . . . . 143 LYS N . 16330 1 626 . 1 1 141 141 ILE H H 1 8.522 0.008 . 1 . . . . 144 ILE H . 16330 1 627 . 1 1 141 141 ILE C C 13 179.363 0.019 . 1 . . . . 144 ILE C . 16330 1 628 . 1 1 141 141 ILE CA C 13 65.199 0.011 . 1 . . . . 144 ILE CA . 16330 1 629 . 1 1 141 141 ILE CB C 13 37.886 0.091 . 1 . . . . 144 ILE CB . 16330 1 630 . 1 1 141 141 ILE N N 15 120.663 0.022 . 1 . . . . 144 ILE N . 16330 1 631 . 1 1 142 142 ALA H H 1 7.963 0.006 . 1 . . . . 145 ALA H . 16330 1 632 . 1 1 142 142 ALA C C 13 178.673 0.016 . 1 . . . . 145 ALA C . 16330 1 633 . 1 1 142 142 ALA CA C 13 55.678 0.007 . 1 . . . . 145 ALA CA . 16330 1 634 . 1 1 142 142 ALA CB C 13 18.68 0.054 . 1 . . . . 145 ALA CB . 16330 1 635 . 1 1 142 142 ALA N N 15 120.19 0.036 . 1 . . . . 145 ALA N . 16330 1 636 . 1 1 143 143 LYS H H 1 7.614 0.007 . 1 . . . . 146 LYS H . 16330 1 637 . 1 1 143 143 LYS C C 13 180.979 0.011 . 1 . . . . 146 LYS C . 16330 1 638 . 1 1 143 143 LYS CA C 13 59.429 0.046 . 1 . . . . 146 LYS CA . 16330 1 639 . 1 1 143 143 LYS CB C 13 32.324 0.027 . 1 . . . . 146 LYS CB . 16330 1 640 . 1 1 143 143 LYS N N 15 118.82 0.009 . 1 . . . . 146 LYS N . 16330 1 641 . 1 1 144 144 ASP H H 1 8.951 0.006 . 1 . . . . 147 ASP H . 16330 1 642 . 1 1 144 144 ASP C C 13 177.11 0.005 . 1 . . . . 147 ASP C . 16330 1 643 . 1 1 144 144 ASP CA C 13 56.855 0.028 . 1 . . . . 147 ASP CA . 16330 1 644 . 1 1 144 144 ASP CB C 13 39.861 0.074 . 1 . . . . 147 ASP CB . 16330 1 645 . 1 1 144 144 ASP N N 15 122.11 0.038 . 1 . . . . 147 ASP N . 16330 1 646 . 1 1 145 145 ASN H H 1 7.358 0.006 . 1 . . . . 148 ASN H . 16330 1 647 . 1 1 145 145 ASN C C 13 173.001 0.061 . 1 . . . . 148 ASN C . 16330 1 648 . 1 1 145 145 ASN CA C 13 53.173 0.016 . 1 . . . . 148 ASN CA . 16330 1 649 . 1 1 145 145 ASN CB C 13 39.153 0.065 . 1 . . . . 148 ASN CB . 16330 1 650 . 1 1 145 145 ASN N N 15 114.564 0.028 . 1 . . . . 148 ASN N . 16330 1 651 . 1 1 146 146 HIS H H 1 7.662 0.008 . 1 . . . . 149 HIS H . 16330 1 652 . 1 1 146 146 HIS C C 13 174.041 0.045 . 1 . . . . 149 HIS C . 16330 1 653 . 1 1 146 146 HIS CA C 13 56.623 0.015 . 1 . . . . 149 HIS CA . 16330 1 654 . 1 1 146 146 HIS CB C 13 26.847 0.076 . 1 . . . . 149 HIS CB . 16330 1 655 . 1 1 146 146 HIS N N 15 114.801 0.04 . 1 . . . . 149 HIS N . 16330 1 656 . 1 1 147 147 ILE H H 1 7.912 0.006 . 1 . . . . 150 ILE H . 16330 1 657 . 1 1 147 147 ILE C C 13 175.721 0.009 . 1 . . . . 150 ILE C . 16330 1 658 . 1 1 147 147 ILE CA C 13 59.211 0.112 . 1 . . . . 150 ILE CA . 16330 1 659 . 1 1 147 147 ILE CB C 13 35.203 0 . 1 . . . . 150 ILE CB . 16330 1 660 . 1 1 147 147 ILE N N 15 119.059 0.022 . 1 . . . . 150 ILE N . 16330 1 661 . 1 1 148 148 LYS H H 1 8.403 0.007 . 1 . . . . 151 LYS H . 16330 1 662 . 1 1 148 148 LYS CA C 13 55.806 0.029 . 1 . . . . 151 LYS CA . 16330 1 663 . 1 1 148 148 LYS CB C 13 34.98 0.088 . 1 . . . . 151 LYS CB . 16330 1 664 . 1 1 148 148 LYS N N 15 124.799 0.052 . 1 . . . . 151 LYS N . 16330 1 665 . 1 1 149 149 THR H H 1 7.336 0.007 . 1 . . . . 152 THR H . 16330 1 666 . 1 1 149 149 THR C C 13 172.439 0.021 . 1 . . . . 152 THR C . 16330 1 667 . 1 1 149 149 THR CA C 13 60.509 0.033 . 1 . . . . 152 THR CA . 16330 1 668 . 1 1 149 149 THR CB C 13 71.16 0.023 . 1 . . . . 152 THR CB . 16330 1 669 . 1 1 149 149 THR N N 15 111.901 0.011 . 1 . . . . 152 THR N . 16330 1 670 . 1 1 150 150 THR H H 1 8.168 0.007 . 1 . . . . 153 THR H . 16330 1 671 . 1 1 150 150 THR C C 13 172.04 0 . 1 . . . . 153 THR C . 16330 1 672 . 1 1 150 150 THR CA C 13 57.354 0 . 1 . . . . 153 THR CA . 16330 1 673 . 1 1 150 150 THR CB C 13 70.559 0 . 1 . . . . 153 THR CB . 16330 1 674 . 1 1 150 150 THR N N 15 111.942 0.024 . 1 . . . . 153 THR N . 16330 1 675 . 1 1 151 151 PRO C C 13 177.602 0 . 1 . . . . 154 PRO C . 16330 1 676 . 1 1 151 151 PRO CA C 13 62.605 0.005 . 1 . . . . 154 PRO CA . 16330 1 677 . 1 1 151 151 PRO CB C 13 35.236 0.021 . 1 . . . . 154 PRO CB . 16330 1 678 . 1 1 152 152 THR H H 1 8.175 0.006 . 1 . . . . 155 THR H . 16330 1 679 . 1 1 152 152 THR C C 13 171.619 0 . 1 . . . . 155 THR C . 16330 1 680 . 1 1 152 152 THR CA C 13 63.375 0.095 . 1 . . . . 155 THR CA . 16330 1 681 . 1 1 152 152 THR CB C 13 71.737 0.061 . 1 . . . . 155 THR CB . 16330 1 682 . 1 1 152 152 THR N N 15 114.555 0.025 . 1 . . . . 155 THR N . 16330 1 683 . 1 1 153 153 ALA H H 1 9.233 0.005 . 1 . . . . 156 ALA H . 16330 1 684 . 1 1 153 153 ALA C C 13 174.863 0.03 . 1 . . . . 156 ALA C . 16330 1 685 . 1 1 153 153 ALA CA C 13 50.379 0.002 . 1 . . . . 156 ALA CA . 16330 1 686 . 1 1 153 153 ALA CB C 13 23.107 0.08 . 1 . . . . 156 ALA CB . 16330 1 687 . 1 1 153 153 ALA N N 15 131.118 0.01 . 1 . . . . 156 ALA N . 16330 1 688 . 1 1 154 154 PHE H H 1 9.436 0.007 . 1 . . . . 157 PHE H . 16330 1 689 . 1 1 154 154 PHE C C 13 175.416 0.024 . 1 . . . . 157 PHE C . 16330 1 690 . 1 1 154 154 PHE CA C 13 56.246 0.023 . 1 . . . . 157 PHE CA . 16330 1 691 . 1 1 154 154 PHE CB C 13 45.232 0.026 . 1 . . . . 157 PHE CB . 16330 1 692 . 1 1 154 154 PHE N N 15 118.423 0.011 . 1 . . . . 157 PHE N . 16330 1 693 . 1 1 155 155 ILE H H 1 9.037 0.009 . 1 . . . . 158 ILE H . 16330 1 694 . 1 1 155 155 ILE C C 13 176.289 0.042 . 1 . . . . 158 ILE C . 16330 1 695 . 1 1 155 155 ILE CA C 13 60.525 0.053 . 1 . . . . 158 ILE CA . 16330 1 696 . 1 1 155 155 ILE CB C 13 39.213 0.034 . 1 . . . . 158 ILE CB . 16330 1 697 . 1 1 155 155 ILE N N 15 118.518 0.028 . 1 . . . . 158 ILE N . 16330 1 698 . 1 1 156 156 ASN H H 1 9.473 0.007 . 1 . . . . 159 ASN H . 16330 1 699 . 1 1 156 156 ASN C C 13 175.462 0.031 . 1 . . . . 159 ASN C . 16330 1 700 . 1 1 156 156 ASN CA C 13 54.228 0.03 . 1 . . . . 159 ASN CA . 16330 1 701 . 1 1 156 156 ASN CB C 13 37.134 0.038 . 1 . . . . 159 ASN CB . 16330 1 702 . 1 1 156 156 ASN N N 15 128.652 0.033 . 1 . . . . 159 ASN N . 16330 1 703 . 1 1 157 157 GLY H H 1 8.794 0.008 . 1 . . . . 160 GLY H . 16330 1 704 . 1 1 157 157 GLY C C 13 173.374 0 . 1 . . . . 160 GLY C . 16330 1 705 . 1 1 157 157 GLY CA C 13 45.749 0.056 . 1 . . . . 160 GLY CA . 16330 1 706 . 1 1 157 157 GLY N N 15 103.626 0.019 . 1 . . . . 160 GLY N . 16330 1 707 . 1 1 158 158 GLU H H 1 8.228 0.008 . 1 . . . . 161 GLU H . 16330 1 708 . 1 1 158 158 GLU C C 13 175.028 0.02 . 1 . . . . 161 GLU C . 16330 1 709 . 1 1 158 158 GLU CA C 13 55.133 0.017 . 1 . . . . 161 GLU CA . 16330 1 710 . 1 1 158 158 GLU CB C 13 31.095 0.071 . 1 . . . . 161 GLU CB . 16330 1 711 . 1 1 158 158 GLU N N 15 122.902 0.041 . 1 . . . . 161 GLU N . 16330 1 712 . 1 1 159 159 LYS H H 1 8.535 0.008 . 1 . . . . 162 LYS H . 16330 1 713 . 1 1 159 159 LYS C C 13 176.123 0.008 . 1 . . . . 162 LYS C . 16330 1 714 . 1 1 159 159 LYS CA C 13 57.05 0.034 . 1 . . . . 162 LYS CA . 16330 1 715 . 1 1 159 159 LYS CB C 13 32.98 0.083 . 1 . . . . 162 LYS CB . 16330 1 716 . 1 1 159 159 LYS N N 15 127.013 0.005 . 1 . . . . 162 LYS N . 16330 1 717 . 1 1 160 160 VAL H H 1 8.212 0.006 . 1 . . . . 163 VAL H . 16330 1 718 . 1 1 160 160 VAL C C 13 176.412 0.034 . 1 . . . . 163 VAL C . 16330 1 719 . 1 1 160 160 VAL CA C 13 62.347 0.021 . 1 . . . . 163 VAL CA . 16330 1 720 . 1 1 160 160 VAL CB C 13 31.155 0.045 . 1 . . . . 163 VAL CB . 16330 1 721 . 1 1 160 160 VAL N N 15 128.579 0.016 . 1 . . . . 163 VAL N . 16330 1 722 . 1 1 161 161 GLU H H 1 8.432 0.006 . 1 . . . . 164 GLU H . 16330 1 723 . 1 1 161 161 GLU C C 13 176.449 0.056 . 1 . . . . 164 GLU C . 16330 1 724 . 1 1 161 161 GLU CA C 13 59.705 0.015 . 1 . . . . 164 GLU CA . 16330 1 725 . 1 1 161 161 GLU CB C 13 29.885 0.071 . 1 . . . . 164 GLU CB . 16330 1 726 . 1 1 161 161 GLU N N 15 128.37 0.004 . 1 . . . . 164 GLU N . 16330 1 727 . 1 1 162 162 ASP H H 1 7.259 0.009 . 1 . . . . 165 ASP H . 16330 1 728 . 1 1 162 162 ASP C C 13 174.531 0 . 1 . . . . 165 ASP C . 16330 1 729 . 1 1 162 162 ASP CA C 13 49.975 0 . 1 . . . . 165 ASP CA . 16330 1 730 . 1 1 162 162 ASP CB C 13 41.459 0 . 1 . . . . 165 ASP CB . 16330 1 731 . 1 1 162 162 ASP N N 15 115.07 0.024 . 1 . . . . 165 ASP N . 16330 1 732 . 1 1 163 163 PRO C C 13 175.846 0.023 . 1 . . . . 166 PRO C . 16330 1 733 . 1 1 163 163 PRO CA C 13 63.177 0.026 . 1 . . . . 166 PRO CA . 16330 1 734 . 1 1 163 163 PRO CB C 13 31.575 0.061 . 1 . . . . 166 PRO CB . 16330 1 735 . 1 1 164 164 TYR H H 1 7.597 0.009 . 1 . . . . 167 TYR H . 16330 1 736 . 1 1 164 164 TYR C C 13 173.988 0.013 . 1 . . . . 167 TYR C . 16330 1 737 . 1 1 164 164 TYR CA C 13 57.204 0.027 . 1 . . . . 167 TYR CA . 16330 1 738 . 1 1 164 164 TYR CB C 13 38.004 0.064 . 1 . . . . 167 TYR CB . 16330 1 739 . 1 1 164 164 TYR N N 15 116.702 0.02 . 1 . . . . 167 TYR N . 16330 1 740 . 1 1 165 165 ASP H H 1 7.437 0.009 . 1 . . . . 168 ASP H . 16330 1 741 . 1 1 165 165 ASP C C 13 176.7 0.02 . 1 . . . . 168 ASP C . 16330 1 742 . 1 1 165 165 ASP CA C 13 51.867 0.016 . 1 . . . . 168 ASP CA . 16330 1 743 . 1 1 165 165 ASP CB C 13 43.086 0.037 . 1 . . . . 168 ASP CB . 16330 1 744 . 1 1 165 165 ASP N N 15 119.75 0.025 . 1 . . . . 168 ASP N . 16330 1 745 . 1 1 166 166 TYR H H 1 9.264 0.007 . 1 . . . . 169 TYR H . 16330 1 746 . 1 1 166 166 TYR C C 13 177.007 0.063 . 1 . . . . 169 TYR C . 16330 1 747 . 1 1 166 166 TYR CA C 13 62.473 0.038 . 1 . . . . 169 TYR CA . 16330 1 748 . 1 1 166 166 TYR CB C 13 39.226 0.069 . 1 . . . . 169 TYR CB . 16330 1 749 . 1 1 166 166 TYR N N 15 127.782 0.03 . 1 . . . . 169 TYR N . 16330 1 750 . 1 1 167 167 GLU H H 1 8.568 0.008 . 1 . . . . 170 GLU H . 16330 1 751 . 1 1 167 167 GLU C C 13 178.573 0.06 . 1 . . . . 170 GLU C . 16330 1 752 . 1 1 167 167 GLU CA C 13 59.67 0.017 . 1 . . . . 170 GLU CA . 16330 1 753 . 1 1 167 167 GLU CB C 13 29.031 0.074 . 1 . . . . 170 GLU CB . 16330 1 754 . 1 1 167 167 GLU N N 15 117.246 0.022 . 1 . . . . 170 GLU N . 16330 1 755 . 1 1 168 168 SER H H 1 7.85 0.008 . 1 . . . . 171 SER H . 16330 1 756 . 1 1 168 168 SER C C 13 176.338 0.011 . 1 . . . . 171 SER C . 16330 1 757 . 1 1 168 168 SER CA C 13 62.123 0.052 . 1 . . . . 171 SER CA . 16330 1 758 . 1 1 168 168 SER CB C 13 63.977 0.051 . 1 . . . . 171 SER CB . 16330 1 759 . 1 1 168 168 SER N N 15 115.496 0.052 . 1 . . . . 171 SER N . 16330 1 760 . 1 1 169 169 TYR H H 1 7.512 0.007 . 1 . . . . 172 TYR H . 16330 1 761 . 1 1 169 169 TYR C C 13 177.712 0.019 . 1 . . . . 172 TYR C . 16330 1 762 . 1 1 169 169 TYR CA C 13 60.448 0.043 . 1 . . . . 172 TYR CA . 16330 1 763 . 1 1 169 169 TYR CB C 13 37.045 0.087 . 1 . . . . 172 TYR CB . 16330 1 764 . 1 1 169 169 TYR N N 15 118.769 0.04 . 1 . . . . 172 TYR N . 16330 1 765 . 1 1 170 170 GLU H H 1 7.564 0.007 . 1 . . . . 173 GLU H . 16330 1 766 . 1 1 170 170 GLU C C 13 177.989 0.027 . 1 . . . . 173 GLU C . 16330 1 767 . 1 1 170 170 GLU CA C 13 60.043 0.099 . 1 . . . . 173 GLU CA . 16330 1 768 . 1 1 170 170 GLU CB C 13 29.969 0.06 . 1 . . . . 173 GLU CB . 16330 1 769 . 1 1 170 170 GLU N N 15 118.71 0.047 . 1 . . . . 173 GLU N . 16330 1 770 . 1 1 171 171 LYS H H 1 7.98 0.007 . 1 . . . . 174 LYS H . 16330 1 771 . 1 1 171 171 LYS C C 13 178.245 0.006 . 1 . . . . 174 LYS C . 16330 1 772 . 1 1 171 171 LYS CA C 13 59.741 0.027 . 1 . . . . 174 LYS CA . 16330 1 773 . 1 1 171 171 LYS CB C 13 32.517 0.056 . 1 . . . . 174 LYS CB . 16330 1 774 . 1 1 171 171 LYS N N 15 116.333 0.012 . 1 . . . . 174 LYS N . 16330 1 775 . 1 1 172 172 LEU H H 1 6.766 0.008 . 1 . . . . 175 LEU H . 16330 1 776 . 1 1 172 172 LEU C C 13 178.168 0.005 . 1 . . . . 175 LEU C . 16330 1 777 . 1 1 172 172 LEU CA C 13 56.275 0.011 . 1 . . . . 175 LEU CA . 16330 1 778 . 1 1 172 172 LEU CB C 13 43.399 0.073 . 1 . . . . 175 LEU CB . 16330 1 779 . 1 1 172 172 LEU N N 15 116.812 0.022 . 1 . . . . 175 LEU N . 16330 1 780 . 1 1 173 173 LEU H H 1 7.773 0.005 . 1 . . . . 176 LEU H . 16330 1 781 . 1 1 173 173 LEU C C 13 178.693 0.037 . 1 . . . . 176 LEU C . 16330 1 782 . 1 1 173 173 LEU CA C 13 56.874 0.063 . 1 . . . . 176 LEU CA . 16330 1 783 . 1 1 173 173 LEU CB C 13 42.766 0.052 . 1 . . . . 176 LEU CB . 16330 1 784 . 1 1 173 173 LEU N N 15 118.595 0.013 . 1 . . . . 176 LEU N . 16330 1 785 . 1 1 174 174 LYS H H 1 8.075 0.008 . 1 . . . . 177 LYS H . 16330 1 786 . 1 1 174 174 LYS C C 13 177.417 0.027 . 1 . . . . 177 LYS C . 16330 1 787 . 1 1 174 174 LYS CA C 13 59.605 0.037 . 1 . . . . 177 LYS CA . 16330 1 788 . 1 1 174 174 LYS CB C 13 32.468 0.068 . 1 . . . . 177 LYS CB . 16330 1 789 . 1 1 174 174 LYS N N 15 118.442 0.03 . 1 . . . . 177 LYS N . 16330 1 790 . 1 1 175 175 ASP H H 1 7.945 0.008 . 1 . . . . 178 ASP H . 16330 1 791 . 1 1 175 175 ASP C C 13 176.742 0.011 . 1 . . . . 178 ASP C . 16330 1 792 . 1 1 175 175 ASP CA C 13 55.254 0.003 . 1 . . . . 178 ASP CA . 16330 1 793 . 1 1 175 175 ASP CB C 13 41.159 0.041 . 1 . . . . 178 ASP CB . 16330 1 794 . 1 1 175 175 ASP N N 15 116.157 0.039 . 1 . . . . 178 ASP N . 16330 1 795 . 1 1 176 176 LYS H H 1 7.795 0.008 . 1 . . . . 179 LYS H . 16330 1 796 . 1 1 176 176 LYS C C 13 176.584 0.031 . 1 . . . . 179 LYS C . 16330 1 797 . 1 1 176 176 LYS CA C 13 56.569 0.054 . 1 . . . . 179 LYS CA . 16330 1 798 . 1 1 176 176 LYS CB C 13 34.184 0.043 . 1 . . . . 179 LYS CB . 16330 1 799 . 1 1 176 176 LYS N N 15 117.179 0.016 . 1 . . . . 179 LYS N . 16330 1 800 . 1 1 177 177 ILE H H 1 7.518 0.006 . 1 . . . . 180 ILE H . 16330 1 801 . 1 1 177 177 ILE C C 13 175.159 0.034 . 1 . . . . 180 ILE C . 16330 1 802 . 1 1 177 177 ILE CA C 13 60.694 0.012 . 1 . . . . 180 ILE CA . 16330 1 803 . 1 1 177 177 ILE CB C 13 39.001 0.078 . 1 . . . . 180 ILE CB . 16330 1 804 . 1 1 177 177 ILE N N 15 117.685 0.008 . 1 . . . . 180 ILE N . 16330 1 805 . 1 1 178 178 LYS H H 1 8.204 0.007 . 1 . . . . 181 LYS H . 16330 1 806 . 1 1 178 178 LYS C C 13 175.292 0.01 . 1 . . . . 181 LYS C . 16330 1 807 . 1 1 178 178 LYS CA C 13 56.012 0.042 . 1 . . . . 181 LYS CA . 16330 1 808 . 1 1 178 178 LYS CB C 13 32.84 0.078 . 1 . . . . 181 LYS CB . 16330 1 809 . 1 1 178 178 LYS N N 15 125.061 0.018 . 1 . . . . 181 LYS N . 16330 1 810 . 1 1 179 179 LEU H H 1 7.862 0.006 . 1 . . . . 182 LEU H . 16330 1 811 . 1 1 179 179 LEU C C 13 182.266 0 . 1 . . . . 182 LEU C . 16330 1 812 . 1 1 179 179 LEU CA C 13 56.812 0 . 1 . . . . 182 LEU CA . 16330 1 813 . 1 1 179 179 LEU CB C 13 43.692 0 . 1 . . . . 182 LEU CB . 16330 1 814 . 1 1 179 179 LEU N N 15 129.827 0.036 . 1 . . . . 182 LEU N . 16330 1 stop_ save_