data_52490 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52490 _Entry.Title ; Backbone chemical-shift assignments of human AK1 with ADP in MES buffer at pH5.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-06-03 _Entry.Accession_date 2024-06-03 _Entry.Last_release_date 2024-06-19 _Entry.Original_release_date 2024-06-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details '0.8mM Human AK1 13C, 15N labeled protein with 8.0mM ADP in NMR buffer (30mM MES, 50mM NaCl pH 5.5)' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Magnus Wolf-Watz . . . . 52490 2 'Ameeq Ul' Mushtaq . . . . 52490 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52490 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 438 52490 '15N chemical shifts' 139 52490 '1H chemical shifts' 138 52490 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-11-20 . original BMRB . 52490 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52487 'Backbone chemical-shift assignments of human AK1 in MES buffer at pH5.5' 52490 BMRB 52489 'Backbone chemical-shift assignments of human AK1 with Ap5A in MES buffer at pH5.5' 52490 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52490 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41042980 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Exploring Helical Fraying Linked to Dynamics and Catalysis in Adenylate Kinase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 64 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 4281 _Citation.Page_last 4295 _Citation.Year 2025 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jonna Mattsson J. . . . 52490 1 2 Chanrith Phoeurk C. . . . 52490 1 3 Leon Schierholz L. . . . 52490 1 4 'Ameeq Ul' Mushtaq A. U. . . 52490 1 5 'Jhon Alexander' 'Rodriguez Buitrago' J. A. . . 52490 1 6 Per Rogne P. . . . 52490 1 7 'A Elisabeth' Sauer-Eriksson A. E. . . 52490 1 8 Magnus Wolf-Watz M. . . . 52490 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52490 _Assembly.ID 1 _Assembly.Name 'Human AK1 with ADP' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'Human AK1' 1 $entity_1 . . yes native no no . . . 52490 1 2 ADP 2 $entity_ADP . . no native no no . . . 52490 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52490 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MEEKLKKTKIIFVVGGPGSG KGTQCEKIVQKYGYTHLSTG DLLRSEVSSGSARGKKLSEI MEKGQLVPLETVLDMLRDAM VAKVNTSKGFLIDGYPREVQ QGEEFERRIGQPTLLLYVDA GPETMTQRLLKRGETSGRVD DNEETIKKRLETYYKATEPV IAFYEKRGIVRKVNAEGSVD SVFSQVCTHLDALK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1-194 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 194 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q6FGX9 . 'Human Adenylate Kinase 1' . . . . . . . . . . . . . . 52490 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 . MET . 52490 1 2 . GLU . 52490 1 3 . GLU . 52490 1 4 . LYS . 52490 1 5 . LEU . 52490 1 6 . LYS . 52490 1 7 . LYS . 52490 1 8 . THR . 52490 1 9 . LYS . 52490 1 10 . ILE . 52490 1 11 . ILE . 52490 1 12 . PHE . 52490 1 13 . VAL . 52490 1 14 . VAL . 52490 1 15 . GLY . 52490 1 16 . GLY . 52490 1 17 . PRO . 52490 1 18 . GLY . 52490 1 19 . SER . 52490 1 20 . GLY . 52490 1 21 . LYS . 52490 1 22 . GLY . 52490 1 23 . THR . 52490 1 24 . GLN . 52490 1 25 . CYS . 52490 1 26 . GLU . 52490 1 27 . LYS . 52490 1 28 . ILE . 52490 1 29 . VAL . 52490 1 30 . GLN . 52490 1 31 . LYS . 52490 1 32 . TYR . 52490 1 33 . GLY . 52490 1 34 . TYR . 52490 1 35 . THR . 52490 1 36 . HIS . 52490 1 37 . LEU . 52490 1 38 . SER . 52490 1 39 . THR . 52490 1 40 . GLY . 52490 1 41 . ASP . 52490 1 42 . LEU . 52490 1 43 . LEU . 52490 1 44 . ARG . 52490 1 45 . SER . 52490 1 46 . GLU . 52490 1 47 . VAL . 52490 1 48 . SER . 52490 1 49 . SER . 52490 1 50 . GLY . 52490 1 51 . SER . 52490 1 52 . ALA . 52490 1 53 . ARG . 52490 1 54 . GLY . 52490 1 55 . LYS . 52490 1 56 . LYS . 52490 1 57 . LEU . 52490 1 58 . SER . 52490 1 59 . GLU . 52490 1 60 . ILE . 52490 1 61 . MET . 52490 1 62 . GLU . 52490 1 63 . LYS . 52490 1 64 . GLY . 52490 1 65 . GLN . 52490 1 66 . LEU . 52490 1 67 . VAL . 52490 1 68 . PRO . 52490 1 69 . LEU . 52490 1 70 . GLU . 52490 1 71 . THR . 52490 1 72 . VAL . 52490 1 73 . LEU . 52490 1 74 . ASP . 52490 1 75 . MET . 52490 1 76 . LEU . 52490 1 77 . ARG . 52490 1 78 . ASP . 52490 1 79 . ALA . 52490 1 80 . MET . 52490 1 81 . VAL . 52490 1 82 . ALA . 52490 1 83 . LYS . 52490 1 84 . VAL . 52490 1 85 . ASN . 52490 1 86 . THR . 52490 1 87 . SER . 52490 1 88 . LYS . 52490 1 89 . GLY . 52490 1 90 . PHE . 52490 1 91 . LEU . 52490 1 92 . ILE . 52490 1 93 . ASP . 52490 1 94 . GLY . 52490 1 95 . TYR . 52490 1 96 . PRO . 52490 1 97 . ARG . 52490 1 98 . GLU . 52490 1 99 . VAL . 52490 1 100 . GLN . 52490 1 101 . GLN . 52490 1 102 . GLY . 52490 1 103 . GLU . 52490 1 104 . GLU . 52490 1 105 . PHE . 52490 1 106 . GLU . 52490 1 107 . ARG . 52490 1 108 . ARG . 52490 1 109 . ILE . 52490 1 110 . GLY . 52490 1 111 . GLN . 52490 1 112 . PRO . 52490 1 113 . THR . 52490 1 114 . LEU . 52490 1 115 . LEU . 52490 1 116 . LEU . 52490 1 117 . TYR . 52490 1 118 . VAL . 52490 1 119 . ASP . 52490 1 120 . ALA . 52490 1 121 . GLY . 52490 1 122 . PRO . 52490 1 123 . GLU . 52490 1 124 . THR . 52490 1 125 . MET . 52490 1 126 . THR . 52490 1 127 . GLN . 52490 1 128 . ARG . 52490 1 129 . LEU . 52490 1 130 . LEU . 52490 1 131 . LYS . 52490 1 132 . ARG . 52490 1 133 . GLY . 52490 1 134 . GLU . 52490 1 135 . THR . 52490 1 136 . SER . 52490 1 137 . GLY . 52490 1 138 . ARG . 52490 1 139 . VAL . 52490 1 140 . ASP . 52490 1 141 . ASP . 52490 1 142 . ASN . 52490 1 143 . GLU . 52490 1 144 . GLU . 52490 1 145 . THR . 52490 1 146 . ILE . 52490 1 147 . LYS . 52490 1 148 . LYS . 52490 1 149 . ARG . 52490 1 150 . LEU . 52490 1 151 . GLU . 52490 1 152 . THR . 52490 1 153 . TYR . 52490 1 154 . TYR . 52490 1 155 . LYS . 52490 1 156 . ALA . 52490 1 157 . THR . 52490 1 158 . GLU . 52490 1 159 . PRO . 52490 1 160 . VAL . 52490 1 161 . ILE . 52490 1 162 . ALA . 52490 1 163 . PHE . 52490 1 164 . TYR . 52490 1 165 . GLU . 52490 1 166 . LYS . 52490 1 167 . ARG . 52490 1 168 . GLY . 52490 1 169 . ILE . 52490 1 170 . VAL . 52490 1 171 . ARG . 52490 1 172 . LYS . 52490 1 173 . VAL . 52490 1 174 . ASN . 52490 1 175 . ALA . 52490 1 176 . GLU . 52490 1 177 . GLY . 52490 1 178 . SER . 52490 1 179 . VAL . 52490 1 180 . ASP . 52490 1 181 . SER . 52490 1 182 . VAL . 52490 1 183 . PHE . 52490 1 184 . SER . 52490 1 185 . GLN . 52490 1 186 . VAL . 52490 1 187 . CYS . 52490 1 188 . THR . 52490 1 189 . HIS . 52490 1 190 . LEU . 52490 1 191 . ASP . 52490 1 192 . ALA . 52490 1 193 . LEU . 52490 1 194 . LYS . 52490 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 52490 1 . GLU 2 2 52490 1 . GLU 3 3 52490 1 . LYS 4 4 52490 1 . LEU 5 5 52490 1 . LYS 6 6 52490 1 . LYS 7 7 52490 1 . THR 8 8 52490 1 . LYS 9 9 52490 1 . ILE 10 10 52490 1 . ILE 11 11 52490 1 . PHE 12 12 52490 1 . VAL 13 13 52490 1 . VAL 14 14 52490 1 . GLY 15 15 52490 1 . GLY 16 16 52490 1 . PRO 17 17 52490 1 . GLY 18 18 52490 1 . SER 19 19 52490 1 . GLY 20 20 52490 1 . LYS 21 21 52490 1 . GLY 22 22 52490 1 . THR 23 23 52490 1 . GLN 24 24 52490 1 . CYS 25 25 52490 1 . GLU 26 26 52490 1 . LYS 27 27 52490 1 . ILE 28 28 52490 1 . VAL 29 29 52490 1 . GLN 30 30 52490 1 . LYS 31 31 52490 1 . TYR 32 32 52490 1 . GLY 33 33 52490 1 . TYR 34 34 52490 1 . THR 35 35 52490 1 . HIS 36 36 52490 1 . LEU 37 37 52490 1 . SER 38 38 52490 1 . THR 39 39 52490 1 . GLY 40 40 52490 1 . ASP 41 41 52490 1 . LEU 42 42 52490 1 . LEU 43 43 52490 1 . ARG 44 44 52490 1 . SER 45 45 52490 1 . GLU 46 46 52490 1 . VAL 47 47 52490 1 . SER 48 48 52490 1 . SER 49 49 52490 1 . GLY 50 50 52490 1 . SER 51 51 52490 1 . ALA 52 52 52490 1 . ARG 53 53 52490 1 . GLY 54 54 52490 1 . LYS 55 55 52490 1 . LYS 56 56 52490 1 . LEU 57 57 52490 1 . SER 58 58 52490 1 . GLU 59 59 52490 1 . ILE 60 60 52490 1 . MET 61 61 52490 1 . GLU 62 62 52490 1 . LYS 63 63 52490 1 . GLY 64 64 52490 1 . GLN 65 65 52490 1 . LEU 66 66 52490 1 . VAL 67 67 52490 1 . PRO 68 68 52490 1 . LEU 69 69 52490 1 . GLU 70 70 52490 1 . THR 71 71 52490 1 . VAL 72 72 52490 1 . LEU 73 73 52490 1 . ASP 74 74 52490 1 . MET 75 75 52490 1 . LEU 76 76 52490 1 . ARG 77 77 52490 1 . ASP 78 78 52490 1 . ALA 79 79 52490 1 . MET 80 80 52490 1 . VAL 81 81 52490 1 . ALA 82 82 52490 1 . LYS 83 83 52490 1 . VAL 84 84 52490 1 . ASN 85 85 52490 1 . THR 86 86 52490 1 . SER 87 87 52490 1 . LYS 88 88 52490 1 . GLY 89 89 52490 1 . PHE 90 90 52490 1 . LEU 91 91 52490 1 . ILE 92 92 52490 1 . ASP 93 93 52490 1 . GLY 94 94 52490 1 . TYR 95 95 52490 1 . PRO 96 96 52490 1 . ARG 97 97 52490 1 . GLU 98 98 52490 1 . VAL 99 99 52490 1 . GLN 100 100 52490 1 . GLN 101 101 52490 1 . GLY 102 102 52490 1 . GLU 103 103 52490 1 . GLU 104 104 52490 1 . PHE 105 105 52490 1 . GLU 106 106 52490 1 . ARG 107 107 52490 1 . ARG 108 108 52490 1 . ILE 109 109 52490 1 . GLY 110 110 52490 1 . GLN 111 111 52490 1 . PRO 112 112 52490 1 . THR 113 113 52490 1 . LEU 114 114 52490 1 . LEU 115 115 52490 1 . LEU 116 116 52490 1 . TYR 117 117 52490 1 . VAL 118 118 52490 1 . ASP 119 119 52490 1 . ALA 120 120 52490 1 . GLY 121 121 52490 1 . PRO 122 122 52490 1 . GLU 123 123 52490 1 . THR 124 124 52490 1 . MET 125 125 52490 1 . THR 126 126 52490 1 . GLN 127 127 52490 1 . ARG 128 128 52490 1 . LEU 129 129 52490 1 . LEU 130 130 52490 1 . LYS 131 131 52490 1 . ARG 132 132 52490 1 . GLY 133 133 52490 1 . GLU 134 134 52490 1 . THR 135 135 52490 1 . SER 136 136 52490 1 . GLY 137 137 52490 1 . ARG 138 138 52490 1 . VAL 139 139 52490 1 . ASP 140 140 52490 1 . ASP 141 141 52490 1 . ASN 142 142 52490 1 . GLU 143 143 52490 1 . GLU 144 144 52490 1 . THR 145 145 52490 1 . ILE 146 146 52490 1 . LYS 147 147 52490 1 . LYS 148 148 52490 1 . ARG 149 149 52490 1 . LEU 150 150 52490 1 . GLU 151 151 52490 1 . THR 152 152 52490 1 . TYR 153 153 52490 1 . TYR 154 154 52490 1 . LYS 155 155 52490 1 . ALA 156 156 52490 1 . THR 157 157 52490 1 . GLU 158 158 52490 1 . PRO 159 159 52490 1 . VAL 160 160 52490 1 . ILE 161 161 52490 1 . ALA 162 162 52490 1 . PHE 163 163 52490 1 . TYR 164 164 52490 1 . GLU 165 165 52490 1 . LYS 166 166 52490 1 . ARG 167 167 52490 1 . GLY 168 168 52490 1 . ILE 169 169 52490 1 . VAL 170 170 52490 1 . ARG 171 171 52490 1 . LYS 172 172 52490 1 . VAL 173 173 52490 1 . ASN 174 174 52490 1 . ALA 175 175 52490 1 . GLU 176 176 52490 1 . GLY 177 177 52490 1 . SER 178 178 52490 1 . VAL 179 179 52490 1 . ASP 180 180 52490 1 . SER 181 181 52490 1 . VAL 182 182 52490 1 . PHE 183 183 52490 1 . SER 184 184 52490 1 . GLN 185 185 52490 1 . VAL 186 186 52490 1 . CYS 187 187 52490 1 . THR 188 188 52490 1 . HIS 189 189 52490 1 . LEU 190 190 52490 1 . ASP 191 191 52490 1 . ALA 192 192 52490 1 . LEU 193 193 52490 1 . LYS 194 194 52490 1 stop_ save_ save_entity_ADP _Entity.Sf_category entity _Entity.Sf_framecode entity_ADP _Entity.Entry_ID 52490 _Entity.ID 2 _Entity.BMRB_code ADP _Entity.Name entity_ADP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ADP _Entity.Nonpolymer_comp_label $chem_comp_ADP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 427.201 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ADENOSINE-5'-DIPHOSPHATE BMRB 52490 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5'-DIPHOSPHATE BMRB 52490 2 ADP 'Three letter code' 52490 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ADP $chem_comp_ADP 52490 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52490 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52490 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52490 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . pET24d . . . 52490 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ADP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ADP _Chem_comp.Entry_ID 52490 _Chem_comp.ID ADP _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5'-DIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ADP _Chem_comp.PDB_code ADP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ADP _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 27 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID A _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H15 N5 O10 P2' _Chem_comp.Formula_weight 427.201 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1PHP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 52490 ADP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 52490 ADP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 52490 ADP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 52490 ADP XTWYTFMLZFPYCI-KQYNXXCUSA-N InChIKey InChI 1.03 52490 ADP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 52490 ADP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52490 ADP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52490 ADP "adenosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 52490 ADP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PB PB PB PB . P . . N 0 . . . 1 N N . . . . 44.669 . 2.928 . 38.556 . 1.162 -0.221 -5.685 1 . 52490 ADP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 46.021 . 3.508 . 38.317 . 1.725 1.133 -5.492 2 . 52490 ADP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 43.709 . 3.812 . 37.905 . 2.190 -1.112 -6.546 3 . 52490 ADP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 44.459 . 1.449 . 38.382 . -0.240 -0.113 -6.467 4 . 52490 ADP PA PA PA PA . P . . S 0 . . . 1 N N . . . . 43.230 . 2.955 . 41.110 . -0.105 0.025 -3.446 5 . 52490 ADP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 41.975 . 3.497 . 40.573 . 0.476 1.376 -3.288 6 . 52490 ADP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 42.962 . 1.501 . 41.401 . -1.487 0.129 -4.266 7 . 52490 ADP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 44.522 . 3.210 . 40.212 . 0.925 -0.913 -4.250 8 . 52490 ADP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 43.462 . 3.832 . 42.407 . -0.389 -0.609 -1.994 9 . 52490 ADP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 43.735 . 5.246 . 42.335 . -1.307 0.264 -1.333 10 . 52490 ADP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 43.095 . 5.810 . 43.626 . -1.620 -0.284 0.059 11 . 52490 ADP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 43.764 . 5.261 . 44.779 . -0.417 -0.348 0.857 12 . 52490 ADP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 43.337 . 7.325 . 43.617 . -2.550 0.683 0.825 13 . 52490 ADP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 42.056 . 7.988 . 43.560 . -3.907 0.245 0.739 14 . 52490 ADP C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 43.946 . 7.593 . 45.083 . -2.047 0.611 2.286 15 . 52490 ADP O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 43.554 . 8.726 . 45.877 . -3.080 0.129 3.148 16 . 52490 ADP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 43.613 . 6.275 . 45.813 . -0.871 -0.388 2.227 17 . 52490 ADP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 44.375 . 5.781 . 46.991 . 0.201 0.031 3.132 18 . 52490 ADP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 45.711 . 5.486 . 47.062 . 1.231 0.870 2.827 19 . 52490 ADP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 46.202 . 5.379 . 48.282 . 2.000 1.027 3.865 20 . 52490 ADP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 45.067 . 5.597 . 49.064 . 1.509 0.305 4.902 21 . 52490 ADP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 44.883 . 5.623 . 50.499 . 1.910 0.087 6.231 22 . 52490 ADP N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 45.912 . 5.433 . 51.325 . 3.044 0.697 6.738 23 . 52490 ADP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 43.626 . 5.852 . 50.896 . 1.171 -0.714 6.991 24 . 52490 ADP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 42.590 . 6.076 . 50.067 . 0.088 -1.300 6.516 25 . 52490 ADP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 42.675 . 6.067 . 48.735 . -0.321 -1.130 5.277 26 . 52490 ADP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 43.951 . 5.821 . 48.304 . 0.353 -0.346 4.442 27 . 52490 ADP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 42.847 . 3.442 . 38.057 . 2.304 -0.664 -7.396 28 . 52490 ADP HOB3 HOB3 HOB3 3HOB . H . . N 0 . . . 0 N N . . . . 43.597 . 1.079 . 38.534 . -0.572 -1.016 -6.571 29 . 52490 ADP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 43.773 . 1.150 . 41.748 . -1.833 -0.770 -4.346 30 . 52490 ADP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 44.812 . 5.500 . 42.206 . -2.227 0.330 -1.913 31 . 52490 ADP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 43.385 . 5.735 . 41.396 . -0.862 1.255 -1.242 32 . 52490 ADP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 42.010 . 5.556 . 43.668 . -2.078 -1.270 -0.015 33 . 52490 ADP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 43.978 . 7.672 . 42.773 . -2.451 1.696 0.435 34 . 52490 ADP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 42.205 . 8.926 . 43.554 . -4.439 0.884 1.233 35 . 52490 ADP H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 45.014 . 7.879 . 44.941 . -1.699 1.589 2.618 36 . 52490 ADP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 43.913 . 8.884 . 46.742 . -3.807 0.764 3.094 37 . 52490 ADP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 42.621 . 6.482 . 46.279 . -1.212 -1.391 2.485 38 . 52490 ADP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 46.358 . 5.341 . 46.181 . 1.387 1.335 1.865 39 . 52490 ADP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 N N . . . . 45.782 . 5.451 . 52.336 . 3.308 0.542 7.658 40 . 52490 ADP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 N N . . . . 46.639 . 6.107 . 51.086 . 3.577 1.277 6.172 41 . 52490 ADP H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 41.601 . 6.281 . 50.510 . -0.482 -1.944 7.169 42 . 52490 ADP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PB O1B N N 1 . 52490 ADP 2 . SING PB O2B N N 2 . 52490 ADP 3 . SING PB O3B N N 3 . 52490 ADP 4 . SING PB O3A N N 4 . 52490 ADP 5 . SING O2B HOB2 N N 5 . 52490 ADP 6 . SING O3B HOB3 N N 6 . 52490 ADP 7 . DOUB PA O1A N N 7 . 52490 ADP 8 . SING PA O2A N N 8 . 52490 ADP 9 . SING PA O3A N N 9 . 52490 ADP 10 . SING PA O5' N N 10 . 52490 ADP 11 . SING O2A HOA2 N N 11 . 52490 ADP 12 . SING O5' C5' N N 12 . 52490 ADP 13 . SING C5' C4' N N 13 . 52490 ADP 14 . SING C5' H5'1 N N 14 . 52490 ADP 15 . SING C5' H5'2 N N 15 . 52490 ADP 16 . SING C4' O4' N N 16 . 52490 ADP 17 . SING C4' C3' N N 17 . 52490 ADP 18 . SING C4' H4' N N 18 . 52490 ADP 19 . SING O4' C1' N N 19 . 52490 ADP 20 . SING C3' O3' N N 20 . 52490 ADP 21 . SING C3' C2' N N 21 . 52490 ADP 22 . SING C3' H3' N N 22 . 52490 ADP 23 . SING O3' HO3' N N 23 . 52490 ADP 24 . SING C2' O2' N N 24 . 52490 ADP 25 . SING C2' C1' N N 25 . 52490 ADP 26 . SING C2' H2' N N 26 . 52490 ADP 27 . SING O2' HO2' N N 27 . 52490 ADP 28 . SING C1' N9 N N 28 . 52490 ADP 29 . SING C1' H1' N N 29 . 52490 ADP 30 . SING N9 C8 Y N 30 . 52490 ADP 31 . SING N9 C4 Y N 31 . 52490 ADP 32 . DOUB C8 N7 Y N 32 . 52490 ADP 33 . SING C8 H8 N N 33 . 52490 ADP 34 . SING N7 C5 Y N 34 . 52490 ADP 35 . SING C5 C6 Y N 35 . 52490 ADP 36 . DOUB C5 C4 Y N 36 . 52490 ADP 37 . SING C6 N6 N N 37 . 52490 ADP 38 . DOUB C6 N1 Y N 38 . 52490 ADP 39 . SING N6 HN61 N N 39 . 52490 ADP 40 . SING N6 HN62 N N 40 . 52490 ADP 41 . SING N1 C2 Y N 41 . 52490 ADP 42 . DOUB C2 N3 Y N 42 . 52490 ADP 43 . SING C2 H2 N N 43 . 52490 ADP 44 . SING N3 C4 Y N 44 . 52490 ADP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52490 _Sample.ID 1 _Sample.Name 'Human AK1 with ADP' _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8mM Human AK1 13C, 15N labeled protein with 8.0mM ADP in NMR buffer (30mM MES, 50mM NaCl pH 5.5)' _Sample.Aggregate_sample_number 1 _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 'Human AK1' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 52490 1 2 ADP 'natural abundance' . . 2 $entity_ADP . . 8.0 . . mM . . . . 52490 1 3 MES 'natural abundance' . . . . . . 30 . . mM . . . . 52490 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52490 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 52490 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample 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' 50 . mM 52490 1 pH 5.5 . pH 52490 1 pressure 1 . atm 52490 1 temperature 298 . K 52490 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52490 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details '3.5 pl 7' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52490 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52490 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52490 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52490 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52490 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52490 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 850Hz' _NMR_spectrometer.Details 'Bruker BioSpin GmbH' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52490 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52490 1 2 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52490 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52490 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52490 1 5 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52490 1 6 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52490 1 7 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52490 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52490 _Computing_platform.ID 1 _Computing_platform.Name 'Lab Linux station' _Computing_platform.Reference_ID . _Computing_platform.Site 'Department of chemistry, Umea University' _Computing_platform.Site_reference_ID . _Computing_platform.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52490 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Human AK1 with ADP backbone chemical shifts' _Chem_shift_reference.Details 'Chemical shift calibration from water signal with NMRPipe Conversion Utility' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 internal indirect 0.25144 . . . . . 52490 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 52490 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.1013 . . . . . 52490 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52490 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Human AK1 with ADP backbone chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52490 1 2 '3D CBCA(CO)NH' . . . 52490 1 3 '3D HNCACB' . . . 52490 1 4 '3D HNCA' . . . 52490 1 5 '3D HN(CO)CA' . . . 52490 1 6 '3D HNCO' . . . 52490 1 7 '3D HN(CA)CO' . . . 52490 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52490 1 2 $software_2 . . 52490 1 3 $software_3 . . 52490 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET C C 13 171.849 0.000 . 1 . . . . . 1 MET C . 52490 1 2 . 1 . 1 1 1 MET CA C 13 55.318 0.000 . 1 . . . . . 1 MET CA . 52490 1 3 . 1 . 1 1 1 MET CB C 13 32.551 0.000 . 1 . . . . . 1 MET CB . 52490 1 4 . 1 . 1 2 2 GLU H H 1 8.490 0.001 . 1 . . . . . 2 GLU H . 52490 1 5 . 1 . 1 2 2 GLU C C 13 176.281 0.009 . 1 . . . . . 2 GLU C . 52490 1 6 . 1 . 1 2 2 GLU CA C 13 55.598 0.081 . 1 . . . . . 2 GLU CA . 52490 1 7 . 1 . 1 2 2 GLU CB C 13 29.775 0.003 . 1 . . . . . 2 GLU CB . 52490 1 8 . 1 . 1 2 2 GLU N N 15 122.353 0.002 . 1 . . . . . 2 GLU N . 52490 1 9 . 1 . 1 3 3 GLU H H 1 9.006 0.002 . 1 . . . . . 3 GLU H . 52490 1 10 . 1 . 1 3 3 GLU CA C 13 58.434 0.000 . 1 . . . . . 3 GLU CA . 52490 1 11 . 1 . 1 3 3 GLU CB C 13 28.761 0.000 . 1 . . . . . 3 GLU CB . 52490 1 12 . 1 . 1 3 3 GLU N N 15 128.226 0.009 . 1 . . . . . 3 GLU N . 52490 1 13 . 1 . 1 5 5 LEU CA C 13 54.953 0.095 . 1 . . . . . 5 LEU CA . 52490 1 14 . 1 . 1 5 5 LEU CB C 13 41.581 0.000 . 1 . . . . . 5 LEU CB . 52490 1 15 . 1 . 1 7 7 LYS H H 1 8.192 0.002 . 1 . . . . . 7 LYS H . 52490 1 16 . 1 . 1 7 7 LYS C C 13 176.105 0.007 . 1 . . . . . 7 LYS C . 52490 1 17 . 1 . 1 7 7 LYS CA C 13 56.050 0.139 . 1 . . . . . 7 LYS CA . 52490 1 18 . 1 . 1 7 7 LYS CB C 13 32.362 0.110 . 1 . . . . . 7 LYS CB . 52490 1 19 . 1 . 1 7 7 LYS N N 15 118.306 0.004 . 1 . . . . . 7 LYS N . 52490 1 20 . 1 . 1 8 8 THR H H 1 7.555 0.001 . 1 . . . . . 8 THR H . 52490 1 21 . 1 . 1 8 8 THR C C 13 173.583 0.003 . 1 . . . . . 8 THR C . 52490 1 22 . 1 . 1 8 8 THR CA C 13 61.678 0.011 . 1 . . . . . 8 THR CA . 52490 1 23 . 1 . 1 8 8 THR CB C 13 70.169 0.004 . 1 . . . . . 8 THR CB . 52490 1 24 . 1 . 1 8 8 THR N N 15 117.022 0.103 . 1 . . . . . 8 THR N . 52490 1 25 . 1 . 1 9 9 LYS H H 1 8.473 0.003 . 1 . . . . . 9 LYS H . 52490 1 26 . 1 . 1 9 9 LYS C C 13 175.333 0.002 . 1 . . . . . 9 LYS C . 52490 1 27 . 1 . 1 9 9 LYS CA C 13 56.916 0.016 . 1 . . . . . 9 LYS CA . 52490 1 28 . 1 . 1 9 9 LYS CB C 13 33.831 0.120 . 1 . . . . . 9 LYS CB . 52490 1 29 . 1 . 1 9 9 LYS N N 15 124.714 0.003 . 1 . . . . . 9 LYS N . 52490 1 30 . 1 . 1 10 10 ILE H H 1 8.521 0.002 . 1 . . . . . 10 ILE H . 52490 1 31 . 1 . 1 10 10 ILE C C 13 174.011 0.007 . 1 . . . . . 10 ILE C . 52490 1 32 . 1 . 1 10 10 ILE CA C 13 61.302 0.124 . 1 . . . . . 10 ILE CA . 52490 1 33 . 1 . 1 10 10 ILE CB C 13 41.482 0.000 . 1 . . . . . 10 ILE CB . 52490 1 34 . 1 . 1 10 10 ILE N N 15 123.531 0.004 . 1 . . . . . 10 ILE N . 52490 1 35 . 1 . 1 11 11 ILE H H 1 9.141 0.003 . 1 . . . . . 11 ILE H . 52490 1 36 . 1 . 1 11 11 ILE C C 13 176.008 0.008 . 1 . . . . . 11 ILE C . 52490 1 37 . 1 . 1 11 11 ILE CA C 13 58.943 0.002 . 1 . . . . . 11 ILE CA . 52490 1 38 . 1 . 1 11 11 ILE CB C 13 39.965 0.000 . 1 . . . . . 11 ILE CB . 52490 1 39 . 1 . 1 11 11 ILE N N 15 119.785 0.005 . 1 . . . . . 11 ILE N . 52490 1 40 . 1 . 1 12 12 PHE H H 1 8.329 0.001 . 1 . . . . . 12 PHE H . 52490 1 41 . 1 . 1 12 12 PHE C C 13 175.302 0.016 . 1 . . . . . 12 PHE C . 52490 1 42 . 1 . 1 12 12 PHE CA C 13 53.631 0.234 . 1 . . . . . 12 PHE CA . 52490 1 43 . 1 . 1 12 12 PHE CB C 13 39.972 0.033 . 1 . . . . . 12 PHE CB . 52490 1 44 . 1 . 1 12 12 PHE N N 15 125.935 0.003 . 1 . . . . . 12 PHE N . 52490 1 45 . 1 . 1 13 13 VAL H H 1 9.049 0.002 . 1 . . . . . 13 VAL H . 52490 1 46 . 1 . 1 13 13 VAL C C 13 174.311 0.000 . 1 . . . . . 13 VAL C . 52490 1 47 . 1 . 1 13 13 VAL CA C 13 62.080 0.125 . 1 . . . . . 13 VAL CA . 52490 1 48 . 1 . 1 13 13 VAL CB C 13 33.002 0.000 . 1 . . . . . 13 VAL CB . 52490 1 49 . 1 . 1 13 13 VAL N N 15 124.131 0.003 . 1 . . . . . 13 VAL N . 52490 1 50 . 1 . 1 14 14 VAL H H 1 8.883 0.003 . 1 . . . . . 14 VAL H . 52490 1 51 . 1 . 1 14 14 VAL N N 15 127.037 0.030 . 1 . . . . . 14 VAL N . 52490 1 52 . 1 . 1 17 17 PRO C C 13 177.186 0.000 . 1 . . . . . 17 PRO C . 52490 1 53 . 1 . 1 17 17 PRO CA C 13 66.929 0.000 . 1 . . . . . 17 PRO CA . 52490 1 54 . 1 . 1 18 18 GLY H H 1 9.428 0.001 . 1 . . . . . 18 GLY H . 52490 1 55 . 1 . 1 18 18 GLY C C 13 173.817 0.000 . 1 . . . . . 18 GLY C . 52490 1 56 . 1 . 1 18 18 GLY CA C 13 47.689 0.000 . 1 . . . . . 18 GLY CA . 52490 1 57 . 1 . 1 18 18 GLY N N 15 110.006 0.007 . 1 . . . . . 18 GLY N . 52490 1 58 . 1 . 1 19 19 SER H H 1 8.105 0.002 . 1 . . . . . 19 SER H . 52490 1 59 . 1 . 1 19 19 SER CA C 13 60.700 0.000 . 1 . . . . . 19 SER CA . 52490 1 60 . 1 . 1 19 19 SER N N 15 113.603 0.023 . 1 . . . . . 19 SER N . 52490 1 61 . 1 . 1 24 24 GLN CA C 13 55.438 0.000 . 1 . . . . . 24 GLN CA . 52490 1 62 . 1 . 1 25 25 CYS C C 13 176.320 0.001 . 1 . . . . . 25 CYS C . 52490 1 63 . 1 . 1 25 25 CYS CA C 13 65.292 0.039 . 1 . . . . . 25 CYS CA . 52490 1 64 . 1 . 1 25 25 CYS CB C 13 26.078 0.011 . 1 . . . . . 25 CYS CB . 52490 1 65 . 1 . 1 25 25 CYS N N 15 122.352 0.000 . 1 . . . . . 25 CYS N . 52490 1 66 . 1 . 1 26 26 GLU H H 1 7.670 0.004 . 1 . . . . . 26 GLU H . 52490 1 67 . 1 . 1 26 26 GLU C C 13 178.829 0.000 . 1 . . . . . 26 GLU C . 52490 1 68 . 1 . 1 26 26 GLU CA C 13 59.399 0.137 . 1 . . . . . 26 GLU CA . 52490 1 69 . 1 . 1 26 26 GLU CB C 13 28.758 0.060 . 1 . . . . . 26 GLU CB . 52490 1 70 . 1 . 1 26 26 GLU N N 15 118.096 0.039 . 1 . . . . . 26 GLU N . 52490 1 71 . 1 . 1 27 27 LYS C C 13 179.650 0.000 . 1 . . . . . 27 LYS C . 52490 1 72 . 1 . 1 27 27 LYS CA C 13 59.187 0.000 . 1 . . . . . 27 LYS CA . 52490 1 73 . 1 . 1 27 27 LYS CB C 13 30.351 0.000 . 1 . . . . . 27 LYS CB . 52490 1 74 . 1 . 1 28 28 ILE H H 1 8.654 0.001 . 1 . . . . . 28 ILE H . 52490 1 75 . 1 . 1 28 28 ILE C C 13 178.562 0.041 . 1 . . . . . 28 ILE C . 52490 1 76 . 1 . 1 28 28 ILE CA C 13 65.943 0.011 . 1 . . . . . 28 ILE CA . 52490 1 77 . 1 . 1 28 28 ILE CB C 13 37.770 0.005 . 1 . . . . . 28 ILE CB . 52490 1 78 . 1 . 1 28 28 ILE N N 15 120.818 0.025 . 1 . . . . . 28 ILE N . 52490 1 79 . 1 . 1 29 29 VAL H H 1 8.401 0.003 . 1 . . . . . 29 VAL H . 52490 1 80 . 1 . 1 29 29 VAL C C 13 178.957 0.012 . 1 . . . . . 29 VAL C . 52490 1 81 . 1 . 1 29 29 VAL CA C 13 67.637 0.076 . 1 . . . . . 29 VAL CA . 52490 1 82 . 1 . 1 29 29 VAL CB C 13 31.965 0.020 . 1 . . . . . 29 VAL CB . 52490 1 83 . 1 . 1 29 29 VAL N N 15 121.172 0.125 . 1 . . . . . 29 VAL N . 52490 1 84 . 1 . 1 30 30 GLN H H 1 7.477 0.005 . 1 . . . . . 30 GLN H . 52490 1 85 . 1 . 1 30 30 GLN C C 13 176.767 0.014 . 1 . . . . . 30 GLN C . 52490 1 86 . 1 . 1 30 30 GLN CA C 13 58.912 0.025 . 1 . . . . . 30 GLN CA . 52490 1 87 . 1 . 1 30 30 GLN CB C 13 28.704 0.000 . 1 . . . . . 30 GLN CB . 52490 1 88 . 1 . 1 30 30 GLN N N 15 117.388 0.006 . 1 . . . . . 30 GLN N . 52490 1 89 . 1 . 1 31 31 LYS H H 1 7.567 0.002 . 1 . . . . . 31 LYS H . 52490 1 90 . 1 . 1 31 31 LYS C C 13 177.109 0.000 . 1 . . . . . 31 LYS C . 52490 1 91 . 1 . 1 31 31 LYS CA C 13 58.556 0.078 . 1 . . . . . 31 LYS CA . 52490 1 92 . 1 . 1 31 31 LYS CB C 13 34.581 0.003 . 1 . . . . . 31 LYS CB . 52490 1 93 . 1 . 1 31 31 LYS N N 15 116.551 0.003 . 1 . . . . . 31 LYS N . 52490 1 94 . 1 . 1 32 32 TYR H H 1 8.861 0.003 . 1 . . . . . 32 TYR H . 52490 1 95 . 1 . 1 32 32 TYR C C 13 177.663 0.024 . 1 . . . . . 32 TYR C . 52490 1 96 . 1 . 1 32 32 TYR CA C 13 59.458 0.049 . 1 . . . . . 32 TYR CA . 52490 1 97 . 1 . 1 32 32 TYR CB C 13 39.887 0.007 . 1 . . . . . 32 TYR CB . 52490 1 98 . 1 . 1 32 32 TYR N N 15 113.816 0.005 . 1 . . . . . 32 TYR N . 52490 1 99 . 1 . 1 33 33 GLY H H 1 8.039 0.003 . 1 . . . . . 33 GLY H . 52490 1 100 . 1 . 1 33 33 GLY C C 13 175.115 0.001 . 1 . . . . . 33 GLY C . 52490 1 101 . 1 . 1 33 33 GLY CA C 13 46.685 0.056 . 1 . . . . . 33 GLY CA . 52490 1 102 . 1 . 1 33 33 GLY N N 15 105.776 0.113 . 1 . . . . . 33 GLY N . 52490 1 103 . 1 . 1 34 34 TYR H H 1 5.967 0.002 . 1 . . . . . 34 TYR H . 52490 1 104 . 1 . 1 34 34 TYR C C 13 173.913 0.000 . 1 . . . . . 34 TYR C . 52490 1 105 . 1 . 1 34 34 TYR CA C 13 56.494 0.111 . 1 . . . . . 34 TYR CA . 52490 1 106 . 1 . 1 34 34 TYR CB C 13 39.906 0.010 . 1 . . . . . 34 TYR CB . 52490 1 107 . 1 . 1 34 34 TYR N N 15 116.169 0.001 . 1 . . . . . 34 TYR N . 52490 1 108 . 1 . 1 35 35 THR H H 1 8.819 0.002 . 1 . . . . . 35 THR H . 52490 1 109 . 1 . 1 35 35 THR C C 13 173.679 0.004 . 1 . . . . . 35 THR C . 52490 1 110 . 1 . 1 35 35 THR CA C 13 62.777 0.073 . 1 . . . . . 35 THR CA . 52490 1 111 . 1 . 1 35 35 THR CB C 13 69.741 0.116 . 1 . . . . . 35 THR CB . 52490 1 112 . 1 . 1 35 35 THR N N 15 116.929 0.005 . 1 . . . . . 35 THR N . 52490 1 113 . 1 . 1 36 36 HIS H H 1 9.600 0.002 . 1 . . . . . 36 HIS H . 52490 1 114 . 1 . 1 36 36 HIS C C 13 172.928 0.007 . 1 . . . . . 36 HIS C . 52490 1 115 . 1 . 1 36 36 HIS CA C 13 53.542 0.177 . 1 . . . . . 36 HIS CA . 52490 1 116 . 1 . 1 36 36 HIS CB C 13 30.044 0.149 . 1 . . . . . 36 HIS CB . 52490 1 117 . 1 . 1 36 36 HIS N N 15 129.227 0.001 . 1 . . . . . 36 HIS N . 52490 1 118 . 1 . 1 37 37 LEU H H 1 9.124 0.001 . 1 . . . . . 37 LEU H . 52490 1 119 . 1 . 1 37 37 LEU C C 13 173.829 0.003 . 1 . . . . . 37 LEU C . 52490 1 120 . 1 . 1 37 37 LEU CA C 13 53.184 0.014 . 1 . . . . . 37 LEU CA . 52490 1 121 . 1 . 1 37 37 LEU CB C 13 44.242 0.116 . 1 . . . . . 37 LEU CB . 52490 1 122 . 1 . 1 37 37 LEU N N 15 129.715 0.004 . 1 . . . . . 37 LEU N . 52490 1 123 . 1 . 1 38 38 SER H H 1 8.427 0.003 . 1 . . . . . 38 SER H . 52490 1 124 . 1 . 1 38 38 SER CA C 13 58.582 0.075 . 1 . . . . . 38 SER CA . 52490 1 125 . 1 . 1 38 38 SER CB C 13 63.816 0.000 . 1 . . . . . 38 SER CB . 52490 1 126 . 1 . 1 38 38 SER N N 15 118.133 0.006 . 1 . . . . . 38 SER N . 52490 1 127 . 1 . 1 39 39 THR C C 13 175.555 0.000 . 1 . . . . . 39 THR C . 52490 1 128 . 1 . 1 39 39 THR CA C 13 59.465 0.051 . 1 . . . . . 39 THR CA . 52490 1 129 . 1 . 1 39 39 THR CB C 13 64.316 0.006 . 1 . . . . . 39 THR CB . 52490 1 130 . 1 . 1 40 40 GLY H H 1 8.337 0.003 . 1 . . . . . 40 GLY H . 52490 1 131 . 1 . 1 40 40 GLY C C 13 172.931 0.000 . 1 . . . . . 40 GLY C . 52490 1 132 . 1 . 1 40 40 GLY CA C 13 45.757 0.084 . 1 . . . . . 40 GLY CA . 52490 1 133 . 1 . 1 40 40 GLY N N 15 110.810 0.004 . 1 . . . . . 40 GLY N . 52490 1 134 . 1 . 1 41 41 ASP H H 1 7.394 0.002 . 1 . . . . . 41 ASP H . 52490 1 135 . 1 . 1 41 41 ASP C C 13 170.583 0.000 . 1 . . . . . 41 ASP C . 52490 1 136 . 1 . 1 41 41 ASP CA C 13 54.447 0.141 . 1 . . . . . 41 ASP CA . 52490 1 137 . 1 . 1 41 41 ASP CB C 13 42.011 0.000 . 1 . . . . . 41 ASP CB . 52490 1 138 . 1 . 1 41 41 ASP N N 15 121.929 0.003 . 1 . . . . . 41 ASP N . 52490 1 139 . 1 . 1 42 42 LEU H H 1 7.524 0.011 . 1 . . . . . 42 LEU H . 52490 1 140 . 1 . 1 42 42 LEU N N 15 119.336 0.122 . 1 . . . . . 42 LEU N . 52490 1 141 . 1 . 1 43 43 LEU H H 1 8.239 0.001 . 1 . . . . . 43 LEU H . 52490 1 142 . 1 . 1 43 43 LEU CA C 13 58.308 0.162 . 1 . . . . . 43 LEU CA . 52490 1 143 . 1 . 1 43 43 LEU N N 15 120.368 0.000 . 1 . . . . . 43 LEU N . 52490 1 144 . 1 . 1 44 44 ARG C C 13 174.443 0.000 . 1 . . . . . 44 ARG C . 52490 1 145 . 1 . 1 44 44 ARG CA C 13 57.419 0.006 . 1 . . . . . 44 ARG CA . 52490 1 146 . 1 . 1 44 44 ARG CB C 13 30.847 0.000 . 1 . . . . . 44 ARG CB . 52490 1 147 . 1 . 1 45 45 SER H H 1 8.118 0.004 . 1 . . . . . 45 SER H . 52490 1 148 . 1 . 1 45 45 SER CA C 13 55.864 0.000 . 1 . . . . . 45 SER CA . 52490 1 149 . 1 . 1 45 45 SER CB C 13 62.762 0.000 . 1 . . . . . 45 SER CB . 52490 1 150 . 1 . 1 45 45 SER N N 15 120.719 0.005 . 1 . . . . . 45 SER N . 52490 1 151 . 1 . 1 48 48 SER C C 13 175.106 0.000 . 1 . . . . . 48 SER C . 52490 1 152 . 1 . 1 48 48 SER CA C 13 60.939 0.000 . 1 . . . . . 48 SER CA . 52490 1 153 . 1 . 1 48 48 SER CB C 13 63.236 0.033 . 1 . . . . . 48 SER CB . 52490 1 154 . 1 . 1 49 49 SER H H 1 7.681 0.002 . 1 . . . . . 49 SER H . 52490 1 155 . 1 . 1 49 49 SER C C 13 176.121 0.002 . 1 . . . . . 49 SER C . 52490 1 156 . 1 . 1 49 49 SER CA C 13 60.661 0.026 . 1 . . . . . 49 SER CA . 52490 1 157 . 1 . 1 49 49 SER CB C 13 64.349 0.011 . 1 . . . . . 49 SER CB . 52490 1 158 . 1 . 1 49 49 SER N N 15 116.698 0.072 . 1 . . . . . 49 SER N . 52490 1 159 . 1 . 1 50 50 GLY H H 1 7.783 0.002 . 1 . . . . . 50 GLY H . 52490 1 160 . 1 . 1 50 50 GLY C C 13 174.150 0.003 . 1 . . . . . 50 GLY C . 52490 1 161 . 1 . 1 50 50 GLY CA C 13 45.838 0.087 . 1 . . . . . 50 GLY CA . 52490 1 162 . 1 . 1 50 50 GLY N N 15 109.139 0.005 . 1 . . . . . 50 GLY N . 52490 1 163 . 1 . 1 51 51 SER H H 1 7.966 0.001 . 1 . . . . . 51 SER H . 52490 1 164 . 1 . 1 51 51 SER C C 13 174.493 0.019 . 1 . . . . . 51 SER C . 52490 1 165 . 1 . 1 51 51 SER CA C 13 57.309 0.088 . 1 . . . . . 51 SER CA . 52490 1 166 . 1 . 1 51 51 SER CB C 13 64.888 0.018 . 1 . . . . . 51 SER CB . 52490 1 167 . 1 . 1 51 51 SER N N 15 115.871 0.042 . 1 . . . . . 51 SER N . 52490 1 168 . 1 . 1 52 52 ALA H H 1 8.967 0.001 . 1 . . . . . 52 ALA H . 52490 1 169 . 1 . 1 52 52 ALA C C 13 181.239 0.000 . 1 . . . . . 52 ALA C . 52490 1 170 . 1 . 1 52 52 ALA CA C 13 55.707 0.073 . 1 . . . . . 52 ALA CA . 52490 1 171 . 1 . 1 52 52 ALA CB C 13 18.109 0.002 . 1 . . . . . 52 ALA CB . 52490 1 172 . 1 . 1 52 52 ALA N N 15 125.079 0.001 . 1 . . . . . 52 ALA N . 52490 1 173 . 1 . 1 53 53 ARG H H 1 8.554 0.002 . 1 . . . . . 53 ARG H . 52490 1 174 . 1 . 1 53 53 ARG C C 13 178.375 0.019 . 1 . . . . . 53 ARG C . 52490 1 175 . 1 . 1 53 53 ARG CA C 13 59.103 0.076 . 1 . . . . . 53 ARG CA . 52490 1 176 . 1 . 1 53 53 ARG CB C 13 30.342 0.006 . 1 . . . . . 53 ARG CB . 52490 1 177 . 1 . 1 53 53 ARG N N 15 118.947 0.004 . 1 . . . . . 53 ARG N . 52490 1 178 . 1 . 1 54 54 GLY H H 1 8.691 0.002 . 1 . . . . . 54 GLY H . 52490 1 179 . 1 . 1 54 54 GLY C C 13 175.089 0.010 . 1 . . . . . 54 GLY C . 52490 1 180 . 1 . 1 54 54 GLY CA C 13 47.398 0.042 . 1 . . . . . 54 GLY CA . 52490 1 181 . 1 . 1 54 54 GLY N N 15 109.524 0.012 . 1 . . . . . 54 GLY N . 52490 1 182 . 1 . 1 55 55 LYS H H 1 8.166 0.003 . 1 . . . . . 55 LYS H . 52490 1 183 . 1 . 1 55 55 LYS C C 13 179.766 0.021 . 1 . . . . . 55 LYS C . 52490 1 184 . 1 . 1 55 55 LYS CA C 13 59.478 0.050 . 1 . . . . . 55 LYS CA . 52490 1 185 . 1 . 1 55 55 LYS CB C 13 32.071 0.027 . 1 . . . . . 55 LYS CB . 52490 1 186 . 1 . 1 55 55 LYS N N 15 122.101 0.006 . 1 . . . . . 55 LYS N . 52490 1 187 . 1 . 1 56 56 LYS H H 1 7.505 0.002 . 1 . . . . . 56 LYS H . 52490 1 188 . 1 . 1 56 56 LYS C C 13 179.360 0.030 . 1 . . . . . 56 LYS C . 52490 1 189 . 1 . 1 56 56 LYS CA C 13 58.461 0.029 . 1 . . . . . 56 LYS CA . 52490 1 190 . 1 . 1 56 56 LYS CB C 13 31.920 0.012 . 1 . . . . . 56 LYS CB . 52490 1 191 . 1 . 1 56 56 LYS N N 15 119.508 0.007 . 1 . . . . . 56 LYS N . 52490 1 192 . 1 . 1 57 57 LEU H H 1 8.238 0.014 . 1 . . . . . 57 LEU H . 52490 1 193 . 1 . 1 57 57 LEU C C 13 178.834 0.001 . 1 . . . . . 57 LEU C . 52490 1 194 . 1 . 1 57 57 LEU CA C 13 57.748 0.082 . 1 . . . . . 57 LEU CA . 52490 1 195 . 1 . 1 57 57 LEU CB C 13 41.627 0.130 . 1 . . . . . 57 LEU CB . 52490 1 196 . 1 . 1 57 57 LEU N N 15 118.298 0.002 . 1 . . . . . 57 LEU N . 52490 1 197 . 1 . 1 58 58 SER H H 1 8.334 0.002 . 1 . . . . . 58 SER H . 52490 1 198 . 1 . 1 58 58 SER C C 13 176.511 0.000 . 1 . . . . . 58 SER C . 52490 1 199 . 1 . 1 58 58 SER CA C 13 61.673 0.021 . 1 . . . . . 58 SER CA . 52490 1 200 . 1 . 1 58 58 SER CB C 13 62.846 0.076 . 1 . . . . . 58 SER CB . 52490 1 201 . 1 . 1 58 58 SER N N 15 113.724 0.121 . 1 . . . . . 58 SER N . 52490 1 202 . 1 . 1 59 59 GLU H H 1 7.406 0.001 . 1 . . . . . 59 GLU H . 52490 1 203 . 1 . 1 59 59 GLU C C 13 178.296 0.005 . 1 . . . . . 59 GLU C . 52490 1 204 . 1 . 1 59 59 GLU CA C 13 59.091 0.075 . 1 . . . . . 59 GLU CA . 52490 1 205 . 1 . 1 59 59 GLU CB C 13 29.360 0.051 . 1 . . . . . 59 GLU CB . 52490 1 206 . 1 . 1 59 59 GLU N N 15 119.467 0.003 . 1 . . . . . 59 GLU N . 52490 1 207 . 1 . 1 60 60 ILE H H 1 7.381 0.001 . 1 . . . . . 60 ILE H . 52490 1 208 . 1 . 1 60 60 ILE C C 13 178.457 0.049 . 1 . . . . . 60 ILE C . 52490 1 209 . 1 . 1 60 60 ILE CA C 13 65.000 0.091 . 1 . . . . . 60 ILE CA . 52490 1 210 . 1 . 1 60 60 ILE CB C 13 39.121 0.097 . 1 . . . . . 60 ILE CB . 52490 1 211 . 1 . 1 60 60 ILE N N 15 118.944 0.007 . 1 . . . . . 60 ILE N . 52490 1 212 . 1 . 1 61 61 MET H H 1 8.336 0.002 . 1 . . . . . 61 MET H . 52490 1 213 . 1 . 1 61 61 MET C C 13 180.932 0.019 . 1 . . . . . 61 MET C . 52490 1 214 . 1 . 1 61 61 MET CA C 13 59.477 0.052 . 1 . . . . . 61 MET CA . 52490 1 215 . 1 . 1 61 61 MET CB C 13 34.390 0.188 . 1 . . . . . 61 MET CB . 52490 1 216 . 1 . 1 61 61 MET N N 15 117.838 0.000 . 1 . . . . . 61 MET N . 52490 1 217 . 1 . 1 62 62 GLU H H 1 8.597 0.006 . 1 . . . . . 62 GLU H . 52490 1 218 . 1 . 1 62 62 GLU C C 13 177.318 0.008 . 1 . . . . . 62 GLU C . 52490 1 219 . 1 . 1 62 62 GLU CA C 13 58.956 0.027 . 1 . . . . . 62 GLU CA . 52490 1 220 . 1 . 1 62 62 GLU CB C 13 28.706 0.018 . 1 . . . . . 62 GLU CB . 52490 1 221 . 1 . 1 62 62 GLU N N 15 120.436 0.003 . 1 . . . . . 62 GLU N . 52490 1 222 . 1 . 1 63 63 LYS H H 1 7.277 0.003 . 1 . . . . . 63 LYS H . 52490 1 223 . 1 . 1 63 63 LYS C C 13 177.024 0.052 . 1 . . . . . 63 LYS C . 52490 1 224 . 1 . 1 63 63 LYS CA C 13 56.172 0.111 . 1 . . . . . 63 LYS CA . 52490 1 225 . 1 . 1 63 63 LYS CB C 13 33.196 0.072 . 1 . . . . . 63 LYS CB . 52490 1 226 . 1 . 1 63 63 LYS N N 15 115.891 0.003 . 1 . . . . . 63 LYS N . 52490 1 227 . 1 . 1 64 64 GLY H H 1 8.029 0.004 . 1 . . . . . 64 GLY H . 52490 1 228 . 1 . 1 64 64 GLY C C 13 174.507 0.055 . 1 . . . . . 64 GLY C . 52490 1 229 . 1 . 1 64 64 GLY CA C 13 46.145 0.178 . 1 . . . . . 64 GLY CA . 52490 1 230 . 1 . 1 64 64 GLY N N 15 108.067 0.008 . 1 . . . . . 64 GLY N . 52490 1 231 . 1 . 1 65 65 GLN H H 1 7.247 0.001 . 1 . . . . . 65 GLN H . 52490 1 232 . 1 . 1 65 65 GLN C C 13 174.708 0.172 . 1 . . . . . 65 GLN C . 52490 1 233 . 1 . 1 65 65 GLN CA C 13 54.080 0.110 . 1 . . . . . 65 GLN CA . 52490 1 234 . 1 . 1 65 65 GLN CB C 13 30.870 0.002 . 1 . . . . . 65 GLN CB . 52490 1 235 . 1 . 1 65 65 GLN N N 15 117.641 0.002 . 1 . . . . . 65 GLN N . 52490 1 236 . 1 . 1 66 66 LEU H H 1 8.506 0.004 . 1 . . . . . 66 LEU H . 52490 1 237 . 1 . 1 66 66 LEU C C 13 177.302 0.000 . 1 . . . . . 66 LEU C . 52490 1 238 . 1 . 1 66 66 LEU CA C 13 54.715 0.038 . 1 . . . . . 66 LEU CA . 52490 1 239 . 1 . 1 66 66 LEU CB C 13 40.962 0.000 . 1 . . . . . 66 LEU CB . 52490 1 240 . 1 . 1 66 66 LEU N N 15 119.718 0.002 . 1 . . . . . 66 LEU N . 52490 1 241 . 1 . 1 67 67 VAL H H 1 8.742 0.003 . 1 . . . . . 67 VAL H . 52490 1 242 . 1 . 1 67 67 VAL CA C 13 61.019 0.078 . 1 . . . . . 67 VAL CA . 52490 1 243 . 1 . 1 67 67 VAL CB C 13 31.930 0.000 . 1 . . . . . 67 VAL CB . 52490 1 244 . 1 . 1 67 67 VAL N N 15 123.468 0.000 . 1 . . . . . 67 VAL N . 52490 1 245 . 1 . 1 68 68 PRO C C 13 176.858 0.000 . 1 . . . . . 68 PRO C . 52490 1 246 . 1 . 1 68 68 PRO CA C 13 63.900 0.110 . 1 . . . . . 68 PRO CA . 52490 1 247 . 1 . 1 68 68 PRO CB C 13 32.498 0.000 . 1 . . . . . 68 PRO CB . 52490 1 248 . 1 . 1 69 69 LEU H H 1 8.344 0.004 . 1 . . . . . 69 LEU H . 52490 1 249 . 1 . 1 69 69 LEU C C 13 178.083 0.000 . 1 . . . . . 69 LEU C . 52490 1 250 . 1 . 1 69 69 LEU CA C 13 59.788 0.139 . 1 . . . . . 69 LEU CA . 52490 1 251 . 1 . 1 69 69 LEU CB C 13 42.547 0.000 . 1 . . . . . 69 LEU CB . 52490 1 252 . 1 . 1 69 69 LEU N N 15 126.703 0.004 . 1 . . . . . 69 LEU N . 52490 1 253 . 1 . 1 70 70 GLU H H 1 9.109 0.002 . 1 . . . . . 70 GLU H . 52490 1 254 . 1 . 1 70 70 GLU C C 13 177.879 0.029 . 1 . . . . . 70 GLU C . 52490 1 255 . 1 . 1 70 70 GLU CA C 13 59.511 0.044 . 1 . . . . . 70 GLU CA . 52490 1 256 . 1 . 1 70 70 GLU CB C 13 28.342 0.087 . 1 . . . . . 70 GLU CB . 52490 1 257 . 1 . 1 70 70 GLU N N 15 116.350 0.001 . 1 . . . . . 70 GLU N . 52490 1 258 . 1 . 1 71 71 THR H H 1 7.033 0.003 . 1 . . . . . 71 THR H . 52490 1 259 . 1 . 1 71 71 THR CA C 13 66.238 0.053 . 1 . . . . . 71 THR CA . 52490 1 260 . 1 . 1 71 71 THR CB C 13 68.609 0.000 . 1 . . . . . 71 THR CB . 52490 1 261 . 1 . 1 71 71 THR N N 15 113.368 0.025 . 1 . . . . . 71 THR N . 52490 1 262 . 1 . 1 73 73 LEU H H 1 7.991 0.002 . 1 . . . . . 73 LEU H . 52490 1 263 . 1 . 1 73 73 LEU C C 13 178.286 0.000 . 1 . . . . . 73 LEU C . 52490 1 264 . 1 . 1 73 73 LEU CA C 13 58.046 0.076 . 1 . . . . . 73 LEU CA . 52490 1 265 . 1 . 1 73 73 LEU CB C 13 41.482 0.000 . 1 . . . . . 73 LEU CB . 52490 1 266 . 1 . 1 73 73 LEU N N 15 120.377 0.000 . 1 . . . . . 73 LEU N . 52490 1 267 . 1 . 1 74 74 ASP H H 1 8.045 0.002 . 1 . . . . . 74 ASP H . 52490 1 268 . 1 . 1 74 74 ASP C C 13 177.803 0.000 . 1 . . . . . 74 ASP C . 52490 1 269 . 1 . 1 74 74 ASP CA C 13 57.298 0.087 . 1 . . . . . 74 ASP CA . 52490 1 270 . 1 . 1 74 74 ASP CB C 13 38.852 0.002 . 1 . . . . . 74 ASP CB . 52490 1 271 . 1 . 1 74 74 ASP N N 15 119.204 0.108 . 1 . . . . . 74 ASP N . 52490 1 272 . 1 . 1 75 75 MET H H 1 7.456 0.003 . 1 . . . . . 75 MET H . 52490 1 273 . 1 . 1 75 75 MET C C 13 176.759 0.000 . 1 . . . . . 75 MET C . 52490 1 274 . 1 . 1 75 75 MET CA C 13 59.490 0.051 . 1 . . . . . 75 MET CA . 52490 1 275 . 1 . 1 75 75 MET CB C 13 33.508 0.016 . 1 . . . . . 75 MET CB . 52490 1 276 . 1 . 1 75 75 MET N N 15 117.172 0.002 . 1 . . . . . 75 MET N . 52490 1 277 . 1 . 1 76 76 LEU H H 1 8.234 0.002 . 1 . . . . . 76 LEU H . 52490 1 278 . 1 . 1 76 76 LEU C C 13 177.401 0.005 . 1 . . . . . 76 LEU C . 52490 1 279 . 1 . 1 76 76 LEU CA C 13 57.974 0.041 . 1 . . . . . 76 LEU CA . 52490 1 280 . 1 . 1 76 76 LEU CB C 13 42.549 0.006 . 1 . . . . . 76 LEU CB . 52490 1 281 . 1 . 1 76 76 LEU N N 15 121.428 0.000 . 1 . . . . . 76 LEU N . 52490 1 282 . 1 . 1 77 77 ARG H H 1 8.778 0.004 . 1 . . . . . 77 ARG H . 52490 1 283 . 1 . 1 77 77 ARG C C 13 178.073 0.000 . 1 . . . . . 77 ARG C . 52490 1 284 . 1 . 1 77 77 ARG CA C 13 60.133 0.058 . 1 . . . . . 77 ARG CA . 52490 1 285 . 1 . 1 77 77 ARG CB C 13 29.240 0.000 . 1 . . . . . 77 ARG CB . 52490 1 286 . 1 . 1 77 77 ARG N N 15 119.524 0.078 . 1 . . . . . 77 ARG N . 52490 1 287 . 1 . 1 78 78 ASP C C 13 178.728 0.000 . 1 . . . . . 78 ASP C . 52490 1 288 . 1 . 1 78 78 ASP CA C 13 57.269 0.097 . 1 . . . . . 78 ASP CA . 52490 1 289 . 1 . 1 78 78 ASP CB C 13 39.375 0.000 . 1 . . . . . 78 ASP CB . 52490 1 290 . 1 . 1 79 79 ALA H H 1 7.689 0.002 . 1 . . . . . 79 ALA H . 52490 1 291 . 1 . 1 79 79 ALA C C 13 179.662 0.029 . 1 . . . . . 79 ALA C . 52490 1 292 . 1 . 1 79 79 ALA CA C 13 54.718 0.035 . 1 . . . . . 79 ALA CA . 52490 1 293 . 1 . 1 79 79 ALA CB C 13 19.428 0.139 . 1 . . . . . 79 ALA CB . 52490 1 294 . 1 . 1 79 79 ALA N N 15 122.218 0.019 . 1 . . . . . 79 ALA N . 52490 1 295 . 1 . 1 80 80 MET H H 1 8.050 0.006 . 1 . . . . . 80 MET H . 52490 1 296 . 1 . 1 80 80 MET C C 13 178.612 0.003 . 1 . . . . . 80 MET C . 52490 1 297 . 1 . 1 80 80 MET CA C 13 59.167 0.065 . 1 . . . . . 80 MET CA . 52490 1 298 . 1 . 1 80 80 MET CB C 13 34.578 0.002 . 1 . . . . . 80 MET CB . 52490 1 299 . 1 . 1 80 80 MET N N 15 116.101 0.140 . 1 . . . . . 80 MET N . 52490 1 300 . 1 . 1 81 81 VAL H H 1 8.555 0.002 . 1 . . . . . 81 VAL H . 52490 1 301 . 1 . 1 81 81 VAL CA C 13 66.562 0.114 . 1 . . . . . 81 VAL CA . 52490 1 302 . 1 . 1 81 81 VAL CB C 13 31.753 0.000 . 1 . . . . . 81 VAL CB . 52490 1 303 . 1 . 1 81 81 VAL N N 15 117.855 0.003 . 1 . . . . . 81 VAL N . 52490 1 304 . 1 . 1 82 82 ALA C C 13 179.300 0.000 . 1 . . . . . 82 ALA C . 52490 1 305 . 1 . 1 82 82 ALA CA C 13 54.430 0.000 . 1 . . . . . 82 ALA CA . 52490 1 306 . 1 . 1 82 82 ALA CB C 13 18.868 0.000 . 1 . . . . . 82 ALA CB . 52490 1 307 . 1 . 1 83 83 LYS H H 1 7.368 0.002 . 1 . . . . . 83 LYS H . 52490 1 308 . 1 . 1 83 83 LYS C C 13 178.105 0.044 . 1 . . . . . 83 LYS C . 52490 1 309 . 1 . 1 83 83 LYS CA C 13 55.226 0.044 . 1 . . . . . 83 LYS CA . 52490 1 310 . 1 . 1 83 83 LYS CB C 13 35.086 0.016 . 1 . . . . . 83 LYS CB . 52490 1 311 . 1 . 1 83 83 LYS N N 15 114.310 0.014 . 1 . . . . . 83 LYS N . 52490 1 312 . 1 . 1 84 84 VAL H H 1 7.895 0.002 . 1 . . . . . 84 VAL H . 52490 1 313 . 1 . 1 84 84 VAL C C 13 175.452 0.002 . 1 . . . . . 84 VAL C . 52490 1 314 . 1 . 1 84 84 VAL CA C 13 65.594 0.103 . 1 . . . . . 84 VAL CA . 52490 1 315 . 1 . 1 84 84 VAL CB C 13 31.399 0.002 . 1 . . . . . 84 VAL CB . 52490 1 316 . 1 . 1 84 84 VAL N N 15 122.014 0.002 . 1 . . . . . 84 VAL N . 52490 1 317 . 1 . 1 85 85 ASN H H 1 8.644 0.002 . 1 . . . . . 85 ASN H . 52490 1 318 . 1 . 1 85 85 ASN C C 13 176.304 0.008 . 1 . . . . . 85 ASN C . 52490 1 319 . 1 . 1 85 85 ASN CA C 13 55.211 0.009 . 1 . . . . . 85 ASN CA . 52490 1 320 . 1 . 1 85 85 ASN CB C 13 38.281 0.006 . 1 . . . . . 85 ASN CB . 52490 1 321 . 1 . 1 85 85 ASN N N 15 117.671 0.006 . 1 . . . . . 85 ASN N . 52490 1 322 . 1 . 1 86 86 THR H H 1 7.597 0.002 . 1 . . . . . 86 THR H . 52490 1 323 . 1 . 1 86 86 THR C C 13 174.248 0.003 . 1 . . . . . 86 THR C . 52490 1 324 . 1 . 1 86 86 THR CA C 13 61.033 0.089 . 1 . . . . . 86 THR CA . 52490 1 325 . 1 . 1 86 86 THR CB C 13 69.637 0.006 . 1 . . . . . 86 THR CB . 52490 1 326 . 1 . 1 86 86 THR N N 15 107.367 0.169 . 1 . . . . . 86 THR N . 52490 1 327 . 1 . 1 87 87 SER H H 1 7.522 0.002 . 1 . . . . . 87 SER H . 52490 1 328 . 1 . 1 87 87 SER C C 13 175.224 0.000 . 1 . . . . . 87 SER C . 52490 1 329 . 1 . 1 87 87 SER CA C 13 58.235 0.071 . 1 . . . . . 87 SER CA . 52490 1 330 . 1 . 1 87 87 SER CB C 13 64.871 0.000 . 1 . . . . . 87 SER CB . 52490 1 331 . 1 . 1 87 87 SER N N 15 116.004 0.074 . 1 . . . . . 87 SER N . 52490 1 332 . 1 . 1 89 89 GLY H H 1 7.917 0.001 . 1 . . . . . 89 GLY H . 52490 1 333 . 1 . 1 89 89 GLY C C 13 171.121 0.000 . 1 . . . . . 89 GLY C . 52490 1 334 . 1 . 1 89 89 GLY CA C 13 44.677 0.007 . 1 . . . . . 89 GLY CA . 52490 1 335 . 1 . 1 89 89 GLY N N 15 107.791 0.000 . 1 . . . . . 89 GLY N . 52490 1 336 . 1 . 1 90 90 PHE H H 1 8.882 0.004 . 1 . . . . . 90 PHE H . 52490 1 337 . 1 . 1 90 90 PHE C C 13 173.150 0.000 . 1 . . . . . 90 PHE C . 52490 1 338 . 1 . 1 90 90 PHE CA C 13 58.109 0.086 . 1 . . . . . 90 PHE CA . 52490 1 339 . 1 . 1 90 90 PHE CB C 13 43.090 0.000 . 1 . . . . . 90 PHE CB . 52490 1 340 . 1 . 1 90 90 PHE N N 15 118.051 0.006 . 1 . . . . . 90 PHE N . 52490 1 341 . 1 . 1 91 91 LEU H H 1 9.150 0.003 . 1 . . . . . 91 LEU H . 52490 1 342 . 1 . 1 91 91 LEU C C 13 174.380 0.000 . 1 . . . . . 91 LEU C . 52490 1 343 . 1 . 1 91 91 LEU CA C 13 52.800 0.186 . 1 . . . . . 91 LEU CA . 52490 1 344 . 1 . 1 91 91 LEU CB C 13 44.683 0.006 . 1 . . . . . 91 LEU CB . 52490 1 345 . 1 . 1 91 91 LEU N N 15 124.629 0.002 . 1 . . . . . 91 LEU N . 52490 1 346 . 1 . 1 92 92 ILE H H 1 9.474 0.002 . 1 . . . . . 92 ILE H . 52490 1 347 . 1 . 1 92 92 ILE C C 13 173.694 0.009 . 1 . . . . . 92 ILE C . 52490 1 348 . 1 . 1 92 92 ILE CA C 13 60.106 0.055 . 1 . . . . . 92 ILE CA . 52490 1 349 . 1 . 1 92 92 ILE CB C 13 37.739 0.000 . 1 . . . . . 92 ILE CB . 52490 1 350 . 1 . 1 92 92 ILE N N 15 126.836 0.001 . 1 . . . . . 92 ILE N . 52490 1 351 . 1 . 1 93 93 ASP H H 1 8.971 0.004 . 1 . . . . . 93 ASP H . 52490 1 352 . 1 . 1 93 93 ASP C C 13 176.099 0.000 . 1 . . . . . 93 ASP C . 52490 1 353 . 1 . 1 93 93 ASP CA C 13 52.659 0.022 . 1 . . . . . 93 ASP CA . 52490 1 354 . 1 . 1 93 93 ASP CB C 13 43.574 0.000 . 1 . . . . . 93 ASP CB . 52490 1 355 . 1 . 1 93 93 ASP N N 15 126.504 0.000 . 1 . . . . . 93 ASP N . 52490 1 356 . 1 . 1 96 96 PRO C C 13 177.302 0.000 . 1 . . . . . 96 PRO C . 52490 1 357 . 1 . 1 96 96 PRO CA C 13 62.521 0.116 . 1 . . . . . 96 PRO CA . 52490 1 358 . 1 . 1 98 98 GLU C C 13 177.350 0.000 . 1 . . . . . 98 GLU C . 52490 1 359 . 1 . 1 98 98 GLU CA C 13 53.747 0.000 . 1 . . . . . 98 GLU CA . 52490 1 360 . 1 . 1 98 98 GLU CB C 13 32.980 0.000 . 1 . . . . . 98 GLU CB . 52490 1 361 . 1 . 1 99 99 VAL H H 1 9.684 0.003 . 1 . . . . . 99 VAL H . 52490 1 362 . 1 . 1 99 99 VAL C C 13 178.770 0.063 . 1 . . . . . 99 VAL C . 52490 1 363 . 1 . 1 99 99 VAL CA C 13 68.263 0.127 . 1 . . . . . 99 VAL CA . 52490 1 364 . 1 . 1 99 99 VAL CB C 13 31.320 0.065 . 1 . . . . . 99 VAL CB . 52490 1 365 . 1 . 1 99 99 VAL N N 15 127.259 0.008 . 1 . . . . . 99 VAL N . 52490 1 366 . 1 . 1 100 100 GLN H H 1 9.386 0.002 . 1 . . . . . 100 GLN H . 52490 1 367 . 1 . 1 100 100 GLN C C 13 178.865 0.000 . 1 . . . . . 100 GLN C . 52490 1 368 . 1 . 1 100 100 GLN CA C 13 59.110 0.074 . 1 . . . . . 100 GLN CA . 52490 1 369 . 1 . 1 100 100 GLN CB C 13 27.682 0.005 . 1 . . . . . 100 GLN CB . 52490 1 370 . 1 . 1 100 100 GLN N N 15 119.383 0.037 . 1 . . . . . 100 GLN N . 52490 1 371 . 1 . 1 101 101 GLN H H 1 6.978 0.002 . 1 . . . . . 101 GLN H . 52490 1 372 . 1 . 1 101 101 GLN C C 13 180.905 0.000 . 1 . . . . . 101 GLN C . 52490 1 373 . 1 . 1 101 101 GLN CA C 13 59.170 0.013 . 1 . . . . . 101 GLN CA . 52490 1 374 . 1 . 1 101 101 GLN CB C 13 27.153 0.000 . 1 . . . . . 101 GLN CB . 52490 1 375 . 1 . 1 101 101 GLN N N 15 114.012 0.005 . 1 . . . . . 101 GLN N . 52490 1 376 . 1 . 1 102 102 GLY H H 1 7.687 0.006 . 1 . . . . . 102 GLY H . 52490 1 377 . 1 . 1 102 102 GLY CA C 13 43.312 0.061 . 1 . . . . . 102 GLY CA . 52490 1 378 . 1 . 1 102 102 GLY N N 15 112.053 0.126 . 1 . . . . . 102 GLY N . 52490 1 379 . 1 . 1 104 104 GLU C C 13 178.604 0.000 . 1 . . . . . 104 GLU C . 52490 1 380 . 1 . 1 104 104 GLU CA C 13 58.685 0.000 . 1 . . . . . 104 GLU CA . 52490 1 381 . 1 . 1 104 104 GLU CB C 13 29.810 0.000 . 1 . . . . . 104 GLU CB . 52490 1 382 . 1 . 1 105 105 PHE H H 1 7.821 0.001 . 1 . . . . . 105 PHE H . 52490 1 383 . 1 . 1 105 105 PHE C C 13 177.636 0.000 . 1 . . . . . 105 PHE C . 52490 1 384 . 1 . 1 105 105 PHE CA C 13 62.182 0.000 . 1 . . . . . 105 PHE CA . 52490 1 385 . 1 . 1 105 105 PHE CB C 13 39.925 0.000 . 1 . . . . . 105 PHE CB . 52490 1 386 . 1 . 1 105 105 PHE N N 15 120.259 0.004 . 1 . . . . . 105 PHE N . 52490 1 387 . 1 . 1 107 107 ARG C C 13 178.067 0.000 . 1 . . . . . 107 ARG C . 52490 1 388 . 1 . 1 107 107 ARG CA C 13 58.682 0.006 . 1 . . . . . 107 ARG CA . 52490 1 389 . 1 . 1 107 107 ARG CB C 13 31.398 0.000 . 1 . . . . . 107 ARG CB . 52490 1 390 . 1 . 1 108 108 ARG H H 1 7.892 0.002 . 1 . . . . . 108 ARG H . 52490 1 391 . 1 . 1 108 108 ARG C C 13 176.590 0.006 . 1 . . . . . 108 ARG C . 52490 1 392 . 1 . 1 108 108 ARG CA C 13 57.583 0.120 . 1 . . . . . 108 ARG CA . 52490 1 393 . 1 . 1 108 108 ARG CB C 13 32.447 0.005 . 1 . . . . . 108 ARG CB . 52490 1 394 . 1 . 1 108 108 ARG N N 15 113.805 0.007 . 1 . . . . . 108 ARG N . 52490 1 395 . 1 . 1 109 109 ILE H H 1 8.446 0.004 . 1 . . . . . 109 ILE H . 52490 1 396 . 1 . 1 109 109 ILE C C 13 174.671 0.000 . 1 . . . . . 109 ILE C . 52490 1 397 . 1 . 1 109 109 ILE CA C 13 63.216 0.037 . 1 . . . . . 109 ILE CA . 52490 1 398 . 1 . 1 109 109 ILE CB C 13 37.723 0.017 . 1 . . . . . 109 ILE CB . 52490 1 399 . 1 . 1 109 109 ILE N N 15 118.763 0.054 . 1 . . . . . 109 ILE N . 52490 1 400 . 1 . 1 110 110 GLY H H 1 7.398 0.002 . 1 . . . . . 110 GLY H . 52490 1 401 . 1 . 1 110 110 GLY C C 13 170.522 0.002 . 1 . . . . . 110 GLY C . 52490 1 402 . 1 . 1 110 110 GLY CA C 13 45.198 0.017 . 1 . . . . . 110 GLY CA . 52490 1 403 . 1 . 1 110 110 GLY N N 15 105.883 0.249 . 1 . . . . . 110 GLY N . 52490 1 404 . 1 . 1 111 111 GLN H H 1 8.386 0.002 . 1 . . . . . 111 GLN H . 52490 1 405 . 1 . 1 111 111 GLN C C 13 174.514 0.000 . 1 . . . . . 111 GLN C . 52490 1 406 . 1 . 1 111 111 GLN CA C 13 53.328 0.103 . 1 . . . . . 111 GLN CA . 52490 1 407 . 1 . 1 111 111 GLN CB C 13 29.785 0.000 . 1 . . . . . 111 GLN CB . 52490 1 408 . 1 . 1 111 111 GLN N N 15 116.728 0.035 . 1 . . . . . 111 GLN N . 52490 1 409 . 1 . 1 112 112 PRO C C 13 175.321 0.008 . 1 . . . . . 112 PRO C . 52490 1 410 . 1 . 1 112 112 PRO CA C 13 61.835 0.095 . 1 . . . . . 112 PRO CA . 52490 1 411 . 1 . 1 112 112 PRO CB C 13 30.696 0.066 . 1 . . . . . 112 PRO CB . 52490 1 412 . 1 . 1 113 113 THR H H 1 9.488 0.002 . 1 . . . . . 113 THR H . 52490 1 413 . 1 . 1 113 113 THR C C 13 173.369 0.004 . 1 . . . . . 113 THR C . 52490 1 414 . 1 . 1 113 113 THR CA C 13 64.589 0.114 . 1 . . . . . 113 THR CA . 52490 1 415 . 1 . 1 113 113 THR CB C 13 69.636 0.004 . 1 . . . . . 113 THR CB . 52490 1 416 . 1 . 1 113 113 THR N N 15 118.966 0.002 . 1 . . . . . 113 THR N . 52490 1 417 . 1 . 1 114 114 LEU H H 1 7.270 0.001 . 1 . . . . . 114 LEU H . 52490 1 418 . 1 . 1 114 114 LEU C C 13 173.144 0.001 . 1 . . . . . 114 LEU C . 52490 1 419 . 1 . 1 114 114 LEU CA C 13 53.862 0.087 . 1 . . . . . 114 LEU CA . 52490 1 420 . 1 . 1 114 114 LEU CB C 13 48.943 0.010 . 1 . . . . . 114 LEU CB . 52490 1 421 . 1 . 1 114 114 LEU N N 15 116.214 0.001 . 1 . . . . . 114 LEU N . 52490 1 422 . 1 . 1 115 115 LEU H H 1 8.471 0.001 . 1 . . . . . 115 LEU H . 52490 1 423 . 1 . 1 115 115 LEU C C 13 174.131 0.002 . 1 . . . . . 115 LEU C . 52490 1 424 . 1 . 1 115 115 LEU CA C 13 54.462 0.167 . 1 . . . . . 115 LEU CA . 52490 1 425 . 1 . 1 115 115 LEU CB C 13 44.139 0.003 . 1 . . . . . 115 LEU CB . 52490 1 426 . 1 . 1 115 115 LEU N N 15 126.163 0.006 . 1 . . . . . 115 LEU N . 52490 1 427 . 1 . 1 116 116 LEU H H 1 9.305 0.004 . 1 . . . . . 116 LEU H . 52490 1 428 . 1 . 1 116 116 LEU C C 13 172.910 0.004 . 1 . . . . . 116 LEU C . 52490 1 429 . 1 . 1 116 116 LEU CA C 13 53.396 0.144 . 1 . . . . . 116 LEU CA . 52490 1 430 . 1 . 1 116 116 LEU CB C 13 44.069 0.056 . 1 . . . . . 116 LEU CB . 52490 1 431 . 1 . 1 116 116 LEU N N 15 127.905 0.010 . 1 . . . . . 116 LEU N . 52490 1 432 . 1 . 1 117 117 TYR H H 1 8.781 0.002 . 1 . . . . . 117 TYR H . 52490 1 433 . 1 . 1 117 117 TYR C C 13 173.350 0.001 . 1 . . . . . 117 TYR C . 52490 1 434 . 1 . 1 117 117 TYR CA C 13 52.766 0.050 . 1 . . . . . 117 TYR CA . 52490 1 435 . 1 . 1 117 117 TYR CB C 13 38.837 0.007 . 1 . . . . . 117 TYR CB . 52490 1 436 . 1 . 1 117 117 TYR N N 15 128.697 0.003 . 1 . . . . . 117 TYR N . 52490 1 437 . 1 . 1 118 118 VAL H H 1 9.047 0.005 . 1 . . . . . 118 VAL H . 52490 1 438 . 1 . 1 118 118 VAL C C 13 172.876 0.038 . 1 . . . . . 118 VAL C . 52490 1 439 . 1 . 1 118 118 VAL CA C 13 62.210 0.019 . 1 . . . . . 118 VAL CA . 52490 1 440 . 1 . 1 118 118 VAL CB C 13 30.861 0.000 . 1 . . . . . 118 VAL CB . 52490 1 441 . 1 . 1 118 118 VAL N N 15 130.019 0.005 . 1 . . . . . 118 VAL N . 52490 1 442 . 1 . 1 119 119 ASP H H 1 8.034 0.002 . 1 . . . . . 119 ASP H . 52490 1 443 . 1 . 1 119 119 ASP C C 13 173.816 0.008 . 1 . . . . . 119 ASP C . 52490 1 444 . 1 . 1 119 119 ASP CA C 13 54.203 0.021 . 1 . . . . . 119 ASP CA . 52490 1 445 . 1 . 1 119 119 ASP CB C 13 41.482 0.000 . 1 . . . . . 119 ASP CB . 52490 1 446 . 1 . 1 119 119 ASP N N 15 125.091 0.010 . 1 . . . . . 119 ASP N . 52490 1 447 . 1 . 1 120 120 ALA H H 1 7.848 0.003 . 1 . . . . . 120 ALA H . 52490 1 448 . 1 . 1 120 120 ALA C C 13 175.279 0.048 . 1 . . . . . 120 ALA C . 52490 1 449 . 1 . 1 120 120 ALA CA C 13 49.954 0.019 . 1 . . . . . 120 ALA CA . 52490 1 450 . 1 . 1 120 120 ALA CB C 13 22.351 0.000 . 1 . . . . . 120 ALA CB . 52490 1 451 . 1 . 1 120 120 ALA N N 15 129.145 0.003 . 1 . . . . . 120 ALA N . 52490 1 452 . 1 . 1 121 121 GLY H H 1 8.889 0.003 . 1 . . . . . 121 GLY H . 52490 1 453 . 1 . 1 121 121 GLY C C 13 172.920 0.000 . 1 . . . . . 121 GLY C . 52490 1 454 . 1 . 1 121 121 GLY CA C 13 44.293 0.134 . 1 . . . . . 121 GLY CA . 52490 1 455 . 1 . 1 121 121 GLY N N 15 107.686 0.003 . 1 . . . . . 121 GLY N . 52490 1 456 . 1 . 1 122 122 PRO CA C 13 65.685 0.000 . 1 . . . . . 122 PRO CA . 52490 1 457 . 1 . 1 122 122 PRO CB C 13 31.413 0.000 . 1 . . . . . 122 PRO CB . 52490 1 458 . 1 . 1 123 123 GLU H H 1 8.805 0.002 . 1 . . . . . 123 GLU H . 52490 1 459 . 1 . 1 123 123 GLU C C 13 178.752 0.018 . 1 . . . . . 123 GLU C . 52490 1 460 . 1 . 1 123 123 GLU CA C 13 59.988 0.053 . 1 . . . . . 123 GLU CA . 52490 1 461 . 1 . 1 123 123 GLU CB C 13 28.203 0.003 . 1 . . . . . 123 GLU CB . 52490 1 462 . 1 . 1 123 123 GLU N N 15 121.536 0.048 . 1 . . . . . 123 GLU N . 52490 1 463 . 1 . 1 124 124 THR H H 1 7.713 0.002 . 1 . . . . . 124 THR H . 52490 1 464 . 1 . 1 124 124 THR C C 13 176.103 0.000 . 1 . . . . . 124 THR C . 52490 1 465 . 1 . 1 124 124 THR CA C 13 66.451 0.000 . 1 . . . . . 124 THR CA . 52490 1 466 . 1 . 1 124 124 THR CB C 13 68.006 0.001 . 1 . . . . . 124 THR CB . 52490 1 467 . 1 . 1 124 124 THR N N 15 119.029 0.071 . 1 . . . . . 124 THR N . 52490 1 468 . 1 . 1 125 125 MET H H 1 7.922 0.003 . 1 . . . . . 125 MET H . 52490 1 469 . 1 . 1 125 125 MET C C 13 177.304 0.003 . 1 . . . . . 125 MET C . 52490 1 470 . 1 . 1 125 125 MET CA C 13 61.065 0.079 . 1 . . . . . 125 MET CA . 52490 1 471 . 1 . 1 125 125 MET CB C 13 33.680 0.108 . 1 . . . . . 125 MET CB . 52490 1 472 . 1 . 1 125 125 MET N N 15 119.392 0.004 . 1 . . . . . 125 MET N . 52490 1 473 . 1 . 1 126 126 THR H H 1 8.007 0.003 . 1 . . . . . 126 THR H . 52490 1 474 . 1 . 1 126 126 THR C C 13 175.539 0.000 . 1 . . . . . 126 THR C . 52490 1 475 . 1 . 1 126 126 THR CA C 13 67.867 0.288 . 1 . . . . . 126 THR CA . 52490 1 476 . 1 . 1 126 126 THR CB C 13 68.783 0.000 . 1 . . . . . 126 THR CB . 52490 1 477 . 1 . 1 126 126 THR N N 15 113.436 0.013 . 1 . . . . . 126 THR N . 52490 1 478 . 1 . 1 127 127 GLN H H 1 7.920 0.002 . 1 . . . . . 127 GLN H . 52490 1 479 . 1 . 1 127 127 GLN C C 13 179.407 0.023 . 1 . . . . . 127 GLN C . 52490 1 480 . 1 . 1 127 127 GLN CA C 13 59.149 0.049 . 1 . . . . . 127 GLN CA . 52490 1 481 . 1 . 1 127 127 GLN CB C 13 28.216 0.007 . 1 . . . . . 127 GLN CB . 52490 1 482 . 1 . 1 127 127 GLN N N 15 118.665 0.002 . 1 . . . . . 127 GLN N . 52490 1 483 . 1 . 1 128 128 ARG H H 1 8.085 0.002 . 1 . . . . . 128 ARG H . 52490 1 484 . 1 . 1 128 128 ARG CA C 13 59.939 0.006 . 1 . . . . . 128 ARG CA . 52490 1 485 . 1 . 1 128 128 ARG CB C 13 30.323 0.000 . 1 . . . . . 128 ARG CB . 52490 1 486 . 1 . 1 128 128 ARG N N 15 118.426 0.005 . 1 . . . . . 128 ARG N . 52490 1 487 . 1 . 1 129 129 LEU C C 13 179.592 0.000 . 1 . . . . . 129 LEU C . 52490 1 488 . 1 . 1 130 130 LEU H H 1 8.492 0.002 . 1 . . . . . 130 LEU H . 52490 1 489 . 1 . 1 130 130 LEU C C 13 180.259 0.000 . 1 . . . . . 130 LEU C . 52490 1 490 . 1 . 1 130 130 LEU CA C 13 57.716 0.000 . 1 . . . . . 130 LEU CA . 52490 1 491 . 1 . 1 130 130 LEU CB C 13 41.919 0.119 . 1 . . . . . 130 LEU CB . 52490 1 492 . 1 . 1 130 130 LEU N N 15 121.438 0.042 . 1 . . . . . 130 LEU N . 52490 1 493 . 1 . 1 132 132 ARG H H 1 8.167 0.000 . 1 . . . . . 132 ARG H . 52490 1 494 . 1 . 1 132 132 ARG C C 13 175.992 0.000 . 1 . . . . . 132 ARG C . 52490 1 495 . 1 . 1 132 132 ARG CA C 13 56.396 0.038 . 1 . . . . . 132 ARG CA . 52490 1 496 . 1 . 1 132 132 ARG CB C 13 32.493 0.000 . 1 . . . . . 132 ARG CB . 52490 1 497 . 1 . 1 132 132 ARG N N 15 118.608 0.000 . 1 . . . . . 132 ARG N . 52490 1 498 . 1 . 1 133 133 GLY H H 1 7.918 0.002 . 1 . . . . . 133 GLY H . 52490 1 499 . 1 . 1 133 133 GLY N N 15 107.797 0.007 . 1 . . . . . 133 GLY N . 52490 1 500 . 1 . 1 138 138 ARG C C 13 180.541 0.005 . 1 . . . . . 138 ARG C . 52490 1 501 . 1 . 1 138 138 ARG CA C 13 58.666 0.114 . 1 . . . . . 138 ARG CA . 52490 1 502 . 1 . 1 138 138 ARG CB C 13 28.775 0.014 . 1 . . . . . 138 ARG CB . 52490 1 503 . 1 . 1 139 139 VAL H H 1 8.301 0.003 . 1 . . . . . 139 VAL H . 52490 1 504 . 1 . 1 139 139 VAL C C 13 179.588 0.100 . 1 . . . . . 139 VAL C . 52490 1 505 . 1 . 1 139 139 VAL CA C 13 67.299 0.176 . 1 . . . . . 139 VAL CA . 52490 1 506 . 1 . 1 139 139 VAL CB C 13 31.900 0.032 . 1 . . . . . 139 VAL CB . 52490 1 507 . 1 . 1 139 139 VAL N N 15 121.436 0.006 . 1 . . . . . 139 VAL N . 52490 1 508 . 1 . 1 140 140 ASP H H 1 8.315 0.002 . 1 . . . . . 140 ASP H . 52490 1 509 . 1 . 1 140 140 ASP C C 13 178.752 0.000 . 1 . . . . . 140 ASP C . 52490 1 510 . 1 . 1 140 140 ASP CA C 13 57.418 0.016 . 1 . . . . . 140 ASP CA . 52490 1 511 . 1 . 1 140 140 ASP CB C 13 40.391 0.033 . 1 . . . . . 140 ASP CB . 52490 1 512 . 1 . 1 140 140 ASP N N 15 117.217 0.004 . 1 . . . . . 140 ASP N . 52490 1 513 . 1 . 1 141 141 ASP H H 1 8.248 0.002 . 1 . . . . . 141 ASP H . 52490 1 514 . 1 . 1 141 141 ASP C C 13 179.690 0.523 . 1 . . . . . 141 ASP C . 52490 1 515 . 1 . 1 141 141 ASP CA C 13 58.178 0.005 . 1 . . . . . 141 ASP CA . 52490 1 516 . 1 . 1 141 141 ASP CB C 13 41.670 0.153 . 1 . . . . . 141 ASP CB . 52490 1 517 . 1 . 1 141 141 ASP N N 15 121.659 0.007 . 1 . . . . . 141 ASP N . 52490 1 518 . 1 . 1 142 142 ASN H H 1 8.238 0.001 . 1 . . . . . 142 ASN H . 52490 1 519 . 1 . 1 142 142 ASN C C 13 178.945 0.000 . 1 . . . . . 142 ASN C . 52490 1 520 . 1 . 1 142 142 ASN CA C 13 58.178 0.000 . 1 . . . . . 142 ASN CA . 52490 1 521 . 1 . 1 142 142 ASN CB C 13 41.468 0.000 . 1 . . . . . 142 ASN CB . 52490 1 522 . 1 . 1 142 142 ASN N N 15 120.372 0.011 . 1 . . . . . 142 ASN N . 52490 1 523 . 1 . 1 144 144 GLU C C 13 179.085 0.000 . 1 . . . . . 144 GLU C . 52490 1 524 . 1 . 1 144 144 GLU CA C 13 59.398 0.000 . 1 . . . . . 144 GLU CA . 52490 1 525 . 1 . 1 144 144 GLU CB C 13 28.730 0.000 . 1 . . . . . 144 GLU CB . 52490 1 526 . 1 . 1 145 145 THR H H 1 8.177 0.001 . 1 . . . . . 145 THR H . 52490 1 527 . 1 . 1 145 145 THR CA C 13 66.183 0.000 . 1 . . . . . 145 THR CA . 52490 1 528 . 1 . 1 145 145 THR CB C 13 68.045 0.000 . 1 . . . . . 145 THR CB . 52490 1 529 . 1 . 1 145 145 THR N N 15 116.846 0.014 . 1 . . . . . 145 THR N . 52490 1 530 . 1 . 1 146 146 ILE C C 13 177.911 0.015 . 1 . . . . . 146 ILE C . 52490 1 531 . 1 . 1 146 146 ILE CA C 13 62.939 0.000 . 1 . . . . . 146 ILE CA . 52490 1 532 . 1 . 1 149 149 ARG C C 13 180.359 0.000 . 1 . . . . . 149 ARG C . 52490 1 533 . 1 . 1 149 149 ARG CA C 13 59.692 0.002 . 1 . . . . . 149 ARG CA . 52490 1 534 . 1 . 1 149 149 ARG CB C 13 30.770 0.000 . 1 . . . . . 149 ARG CB . 52490 1 535 . 1 . 1 150 150 LEU H H 1 8.681 0.002 . 1 . . . . . 150 LEU H . 52490 1 536 . 1 . 1 150 150 LEU C C 13 177.884 0.000 . 1 . . . . . 150 LEU C . 52490 1 537 . 1 . 1 150 150 LEU CA C 13 58.604 0.084 . 1 . . . . . 150 LEU CA . 52490 1 538 . 1 . 1 150 150 LEU CB C 13 41.389 0.000 . 1 . . . . . 150 LEU CB . 52490 1 539 . 1 . 1 150 150 LEU N N 15 121.979 0.260 . 1 . . . . . 150 LEU N . 52490 1 540 . 1 . 1 152 152 THR H H 1 8.432 0.003 . 1 . . . . . 152 THR H . 52490 1 541 . 1 . 1 152 152 THR C C 13 175.788 0.000 . 1 . . . . . 152 THR C . 52490 1 542 . 1 . 1 152 152 THR CA C 13 66.693 0.000 . 1 . . . . . 152 THR CA . 52490 1 543 . 1 . 1 152 152 THR CB C 13 69.102 0.000 . 1 . . . . . 152 THR CB . 52490 1 544 . 1 . 1 152 152 THR N N 15 117.385 0.012 . 1 . . . . . 152 THR N . 52490 1 545 . 1 . 1 153 153 TYR H H 1 7.938 0.003 . 1 . . . . . 153 TYR H . 52490 1 546 . 1 . 1 153 153 TYR CA C 13 61.673 0.000 . 1 . . . . . 153 TYR CA . 52490 1 547 . 1 . 1 153 153 TYR CB C 13 37.414 0.000 . 1 . . . . . 153 TYR CB . 52490 1 548 . 1 . 1 153 153 TYR N N 15 122.917 0.004 . 1 . . . . . 153 TYR N . 52490 1 549 . 1 . 1 154 154 TYR H H 1 8.085 0.000 . 1 . . . . . 154 TYR H . 52490 1 550 . 1 . 1 154 154 TYR C C 13 174.453 0.000 . 1 . . . . . 154 TYR C . 52490 1 551 . 1 . 1 154 154 TYR N N 15 121.077 0.000 . 1 . . . . . 154 TYR N . 52490 1 552 . 1 . 1 155 155 LYS H H 1 8.009 0.002 . 1 . . . . . 155 LYS H . 52490 1 553 . 1 . 1 155 155 LYS C C 13 178.091 0.000 . 1 . . . . . 155 LYS C . 52490 1 554 . 1 . 1 155 155 LYS CA C 13 60.624 0.000 . 1 . . . . . 155 LYS CA . 52490 1 555 . 1 . 1 155 155 LYS CB C 13 31.970 0.000 . 1 . . . . . 155 LYS CB . 52490 1 556 . 1 . 1 155 155 LYS N N 15 117.507 0.002 . 1 . . . . . 155 LYS N . 52490 1 557 . 1 . 1 156 156 ALA H H 1 7.507 0.002 . 1 . . . . . 156 ALA H . 52490 1 558 . 1 . 1 156 156 ALA CA C 13 54.348 0.000 . 1 . . . . . 156 ALA CA . 52490 1 559 . 1 . 1 156 156 ALA CB C 13 19.051 0.000 . 1 . . . . . 156 ALA CB . 52490 1 560 . 1 . 1 156 156 ALA N N 15 119.502 0.002 . 1 . . . . . 156 ALA N . 52490 1 561 . 1 . 1 157 157 THR H H 1 7.729 0.000 . 1 . . . . . 157 THR H . 52490 1 562 . 1 . 1 157 157 THR N N 15 113.052 0.000 . 1 . . . . . 157 THR N . 52490 1 563 . 1 . 1 160 160 VAL CA C 13 66.666 0.000 . 1 . . . . . 160 VAL CA . 52490 1 564 . 1 . 1 160 160 VAL CB C 13 31.963 0.000 . 1 . . . . . 160 VAL CB . 52490 1 565 . 1 . 1 161 161 ILE H H 1 7.508 0.005 . 1 . . . . . 161 ILE H . 52490 1 566 . 1 . 1 161 161 ILE CA C 13 58.468 0.006 . 1 . . . . . 161 ILE CA . 52490 1 567 . 1 . 1 161 161 ILE N N 15 118.845 0.007 . 1 . . . . . 161 ILE N . 52490 1 568 . 1 . 1 162 162 ALA C C 13 180.026 0.007 . 1 . . . . . 162 ALA C . 52490 1 569 . 1 . 1 162 162 ALA CA C 13 55.133 0.148 . 1 . . . . . 162 ALA CA . 52490 1 570 . 1 . 1 162 162 ALA CB C 13 18.230 0.106 . 1 . . . . . 162 ALA CB . 52490 1 571 . 1 . 1 163 163 PHE H H 1 7.590 0.002 . 1 . . . . . 163 PHE H . 52490 1 572 . 1 . 1 163 163 PHE C C 13 177.855 0.008 . 1 . . . . . 163 PHE C . 52490 1 573 . 1 . 1 163 163 PHE CA C 13 61.165 0.020 . 1 . . . . . 163 PHE CA . 52490 1 574 . 1 . 1 163 163 PHE CB C 13 39.850 0.016 . 1 . . . . . 163 PHE CB . 52490 1 575 . 1 . 1 163 163 PHE N N 15 118.338 0.084 . 1 . . . . . 163 PHE N . 52490 1 576 . 1 . 1 164 164 TYR H H 1 7.894 0.003 . 1 . . . . . 164 TYR H . 52490 1 577 . 1 . 1 164 164 TYR C C 13 178.750 0.011 . 1 . . . . . 164 TYR C . 52490 1 578 . 1 . 1 164 164 TYR CA C 13 62.863 0.094 . 1 . . . . . 164 TYR CA . 52490 1 579 . 1 . 1 164 164 TYR CB C 13 38.822 0.003 . 1 . . . . . 164 TYR CB . 52490 1 580 . 1 . 1 164 164 TYR N N 15 115.977 0.005 . 1 . . . . . 164 TYR N . 52490 1 581 . 1 . 1 165 165 GLU H H 1 9.166 0.002 . 1 . . . . . 165 GLU H . 52490 1 582 . 1 . 1 165 165 GLU C C 13 180.691 0.001 . 1 . . . . . 165 GLU C . 52490 1 583 . 1 . 1 165 165 GLU CA C 13 59.142 0.068 . 1 . . . . . 165 GLU CA . 52490 1 584 . 1 . 1 165 165 GLU CB C 13 28.740 0.003 . 1 . . . . . 165 GLU CB . 52490 1 585 . 1 . 1 165 165 GLU N N 15 125.742 0.002 . 1 . . . . . 165 GLU N . 52490 1 586 . 1 . 1 166 166 LYS H H 1 7.253 0.001 . 1 . . . . . 166 LYS H . 52490 1 587 . 1 . 1 166 166 LYS C C 13 177.630 0.000 . 1 . . . . . 166 LYS C . 52490 1 588 . 1 . 1 166 166 LYS CA C 13 58.596 0.087 . 1 . . . . . 166 LYS CA . 52490 1 589 . 1 . 1 166 166 LYS CB C 13 31.936 0.000 . 1 . . . . . 166 LYS CB . 52490 1 590 . 1 . 1 166 166 LYS N N 15 118.262 0.061 . 1 . . . . . 166 LYS N . 52490 1 591 . 1 . 1 167 167 ARG H H 1 6.999 0.008 . 1 . . . . . 167 ARG H . 52490 1 592 . 1 . 1 167 167 ARG C C 13 177.190 0.004 . 1 . . . . . 167 ARG C . 52490 1 593 . 1 . 1 167 167 ARG CA C 13 55.739 0.073 . 1 . . . . . 167 ARG CA . 52490 1 594 . 1 . 1 167 167 ARG CB C 13 31.380 0.006 . 1 . . . . . 167 ARG CB . 52490 1 595 . 1 . 1 167 167 ARG N N 15 115.205 0.004 . 1 . . . . . 167 ARG N . 52490 1 596 . 1 . 1 168 168 GLY H H 1 7.775 0.004 . 1 . . . . . 168 GLY H . 52490 1 597 . 1 . 1 168 168 GLY C C 13 176.352 0.011 . 1 . . . . . 168 GLY C . 52490 1 598 . 1 . 1 168 168 GLY CA C 13 46.348 0.038 . 1 . . . . . 168 GLY CA . 52490 1 599 . 1 . 1 168 168 GLY N N 15 105.859 0.134 . 1 . . . . . 168 GLY N . 52490 1 600 . 1 . 1 169 169 ILE H H 1 6.724 0.002 . 1 . . . . . 169 ILE H . 52490 1 601 . 1 . 1 169 169 ILE C C 13 174.567 0.003 . 1 . . . . . 169 ILE C . 52490 1 602 . 1 . 1 169 169 ILE CA C 13 61.532 0.105 . 1 . . . . . 169 ILE CA . 52490 1 603 . 1 . 1 169 169 ILE CB C 13 39.398 0.028 . 1 . . . . . 169 ILE CB . 52490 1 604 . 1 . 1 169 169 ILE N N 15 108.167 0.002 . 1 . . . . . 169 ILE N . 52490 1 605 . 1 . 1 170 170 VAL H H 1 7.983 0.005 . 1 . . . . . 170 VAL H . 52490 1 606 . 1 . 1 170 170 VAL C C 13 177.116 0.032 . 1 . . . . . 170 VAL C . 52490 1 607 . 1 . 1 170 170 VAL CA C 13 63.137 0.043 . 1 . . . . . 170 VAL CA . 52490 1 608 . 1 . 1 170 170 VAL CB C 13 32.446 0.012 . 1 . . . . . 170 VAL CB . 52490 1 609 . 1 . 1 170 170 VAL N N 15 122.648 0.008 . 1 . . . . . 170 VAL N . 52490 1 610 . 1 . 1 171 171 ARG H H 1 9.029 0.001 . 1 . . . . . 171 ARG H . 52490 1 611 . 1 . 1 171 171 ARG C C 13 173.871 0.010 . 1 . . . . . 171 ARG C . 52490 1 612 . 1 . 1 171 171 ARG CA C 13 52.495 0.089 . 1 . . . . . 171 ARG CA . 52490 1 613 . 1 . 1 171 171 ARG CB C 13 28.756 0.014 . 1 . . . . . 171 ARG CB . 52490 1 614 . 1 . 1 171 171 ARG N N 15 128.897 0.001 . 1 . . . . . 171 ARG N . 52490 1 615 . 1 . 1 172 172 LYS H H 1 8.883 0.001 . 1 . . . . . 172 LYS H . 52490 1 616 . 1 . 1 172 172 LYS C C 13 176.096 0.001 . 1 . . . . . 172 LYS C . 52490 1 617 . 1 . 1 172 172 LYS CA C 13 56.405 0.034 . 1 . . . . . 172 LYS CA . 52490 1 618 . 1 . 1 172 172 LYS CB C 13 33.572 0.000 . 1 . . . . . 172 LYS CB . 52490 1 619 . 1 . 1 172 172 LYS N N 15 125.626 0.005 . 1 . . . . . 172 LYS N . 52490 1 620 . 1 . 1 173 173 VAL H H 1 9.098 0.004 . 1 . . . . . 173 VAL H . 52490 1 621 . 1 . 1 173 173 VAL C C 13 173.790 0.012 . 1 . . . . . 173 VAL C . 52490 1 622 . 1 . 1 173 173 VAL CA C 13 60.134 0.052 . 1 . . . . . 173 VAL CA . 52490 1 623 . 1 . 1 173 173 VAL CB C 13 34.278 0.218 . 1 . . . . . 173 VAL CB . 52490 1 624 . 1 . 1 173 173 VAL N N 15 124.663 0.002 . 1 . . . . . 173 VAL N . 52490 1 625 . 1 . 1 174 174 ASN H H 1 8.951 0.002 . 1 . . . . . 174 ASN H . 52490 1 626 . 1 . 1 174 174 ASN C C 13 175.847 0.014 . 1 . . . . . 174 ASN C . 52490 1 627 . 1 . 1 174 174 ASN CA C 13 53.319 0.115 . 1 . . . . . 174 ASN CA . 52490 1 628 . 1 . 1 174 174 ASN CB C 13 37.819 0.020 . 1 . . . . . 174 ASN CB . 52490 1 629 . 1 . 1 174 174 ASN N N 15 124.811 0.144 . 1 . . . . . 174 ASN N . 52490 1 630 . 1 . 1 175 175 ALA H H 1 8.462 0.007 . 1 . . . . . 175 ALA H . 52490 1 631 . 1 . 1 175 175 ALA C C 13 177.349 0.017 . 1 . . . . . 175 ALA C . 52490 1 632 . 1 . 1 175 175 ALA CA C 13 51.663 0.019 . 1 . . . . . 175 ALA CA . 52490 1 633 . 1 . 1 175 175 ALA CB C 13 20.245 0.009 . 1 . . . . . 175 ALA CB . 52490 1 634 . 1 . 1 175 175 ALA N N 15 128.671 0.177 . 1 . . . . . 175 ALA N . 52490 1 635 . 1 . 1 176 176 GLU H H 1 8.166 0.003 . 1 . . . . . 176 GLU H . 52490 1 636 . 1 . 1 176 176 GLU C C 13 176.398 0.038 . 1 . . . . . 176 GLU C . 52490 1 637 . 1 . 1 176 176 GLU CA C 13 57.540 0.179 . 1 . . . . . 176 GLU CA . 52490 1 638 . 1 . 1 176 176 GLU CB C 13 29.353 0.037 . 1 . . . . . 176 GLU CB . 52490 1 639 . 1 . 1 176 176 GLU N N 15 117.899 0.006 . 1 . . . . . 176 GLU N . 52490 1 640 . 1 . 1 177 177 GLY H H 1 7.679 0.002 . 1 . . . . . 177 GLY H . 52490 1 641 . 1 . 1 177 177 GLY C C 13 171.973 0.016 . 1 . . . . . 177 GLY C . 52490 1 642 . 1 . 1 177 177 GLY CA C 13 44.138 0.032 . 1 . . . . . 177 GLY CA . 52490 1 643 . 1 . 1 177 177 GLY N N 15 107.098 0.267 . 1 . . . . . 177 GLY N . 52490 1 644 . 1 . 1 178 178 SER H H 1 8.444 0.001 . 1 . . . . . 178 SER H . 52490 1 645 . 1 . 1 178 178 SER C C 13 174.778 0.012 . 1 . . . . . 178 SER C . 52490 1 646 . 1 . 1 178 178 SER CA C 13 57.570 0.115 . 1 . . . . . 178 SER CA . 52490 1 647 . 1 . 1 178 178 SER CB C 13 64.911 0.025 . 1 . . . . . 178 SER CB . 52490 1 648 . 1 . 1 178 178 SER N N 15 113.891 0.045 . 1 . . . . . 178 SER N . 52490 1 649 . 1 . 1 179 179 VAL H H 1 8.717 0.003 . 1 . . . . . 179 VAL H . 52490 1 650 . 1 . 1 179 179 VAL C C 13 178.842 0.000 . 1 . . . . . 179 VAL C . 52490 1 651 . 1 . 1 179 179 VAL CA C 13 67.252 0.064 . 1 . . . . . 179 VAL CA . 52490 1 652 . 1 . 1 179 179 VAL CB C 13 31.917 0.000 . 1 . . . . . 179 VAL CB . 52490 1 653 . 1 . 1 179 179 VAL N N 15 121.190 0.105 . 1 . . . . . 179 VAL N . 52490 1 654 . 1 . 1 180 180 ASP C C 13 178.386 0.000 . 1 . . . . . 180 ASP C . 52490 1 655 . 1 . 1 180 180 ASP CA C 13 57.429 0.000 . 1 . . . . . 180 ASP CA . 52490 1 656 . 1 . 1 180 180 ASP CB C 13 40.412 0.000 . 1 . . . . . 180 ASP CB . 52490 1 657 . 1 . 1 181 181 SER H H 1 8.123 0.001 . 1 . . . . . 181 SER H . 52490 1 658 . 1 . 1 181 181 SER C C 13 178.229 0.052 . 1 . . . . . 181 SER C . 52490 1 659 . 1 . 1 181 181 SER CA C 13 61.676 0.016 . 1 . . . . . 181 SER CA . 52490 1 660 . 1 . 1 181 181 SER CB C 13 62.758 0.002 . 1 . . . . . 181 SER CB . 52490 1 661 . 1 . 1 181 181 SER N N 15 119.651 0.207 . 1 . . . . . 181 SER N . 52490 1 662 . 1 . 1 182 182 VAL H H 1 8.519 0.001 . 1 . . . . . 182 VAL H . 52490 1 663 . 1 . 1 182 182 VAL C C 13 178.395 0.000 . 1 . . . . . 182 VAL C . 52490 1 664 . 1 . 1 182 182 VAL CA C 13 66.706 0.183 . 1 . . . . . 182 VAL CA . 52490 1 665 . 1 . 1 182 182 VAL CB C 13 32.358 0.086 . 1 . . . . . 182 VAL CB . 52490 1 666 . 1 . 1 182 182 VAL N N 15 125.180 0.002 . 1 . . . . . 182 VAL N . 52490 1 667 . 1 . 1 183 183 PHE H H 1 8.529 0.002 . 1 . . . . . 183 PHE H . 52490 1 668 . 1 . 1 183 183 PHE C C 13 178.630 0.008 . 1 . . . . . 183 PHE C . 52490 1 669 . 1 . 1 183 183 PHE CA C 13 60.112 0.167 . 1 . . . . . 183 PHE CA . 52490 1 670 . 1 . 1 183 183 PHE CB C 13 38.832 0.003 . 1 . . . . . 183 PHE CB . 52490 1 671 . 1 . 1 183 183 PHE N N 15 120.814 0.004 . 1 . . . . . 183 PHE N . 52490 1 672 . 1 . 1 184 184 SER H H 1 8.319 0.003 . 1 . . . . . 184 SER H . 52490 1 673 . 1 . 1 184 184 SER CA C 13 62.433 0.000 . 1 . . . . . 184 SER CA . 52490 1 674 . 1 . 1 184 184 SER CB C 13 69.069 0.000 . 1 . . . . . 184 SER CB . 52490 1 675 . 1 . 1 184 184 SER N N 15 115.226 0.007 . 1 . . . . . 184 SER N . 52490 1 676 . 1 . 1 187 187 CYS H H 1 8.292 0.003 . 1 . . . . . 187 CYS H . 52490 1 677 . 1 . 1 187 187 CYS C C 13 175.993 0.000 . 1 . . . . . 187 CYS C . 52490 1 678 . 1 . 1 187 187 CYS CA C 13 63.236 0.034 . 1 . . . . . 187 CYS CA . 52490 1 679 . 1 . 1 187 187 CYS CB C 13 26.627 0.003 . 1 . . . . . 187 CYS CB . 52490 1 680 . 1 . 1 187 187 CYS N N 15 116.206 0.111 . 1 . . . . . 187 CYS N . 52490 1 681 . 1 . 1 188 188 THR H H 1 7.364 0.002 . 1 . . . . . 188 THR H . 52490 1 682 . 1 . 1 188 188 THR C C 13 176.662 0.000 . 1 . . . . . 188 THR C . 52490 1 683 . 1 . 1 188 188 THR CA C 13 66.443 0.009 . 1 . . . . . 188 THR CA . 52490 1 684 . 1 . 1 188 188 THR CB C 13 68.574 0.011 . 1 . . . . . 188 THR CB . 52490 1 685 . 1 . 1 188 188 THR N N 15 114.781 0.002 . 1 . . . . . 188 THR N . 52490 1 686 . 1 . 1 189 189 HIS H H 1 6.903 0.002 . 1 . . . . . 189 HIS H . 52490 1 687 . 1 . 1 189 189 HIS C C 13 178.594 0.136 . 1 . . . . . 189 HIS C . 52490 1 688 . 1 . 1 189 189 HIS CA C 13 57.695 0.034 . 1 . . . . . 189 HIS CA . 52490 1 689 . 1 . 1 189 189 HIS CB C 13 30.694 0.151 . 1 . . . . . 189 HIS CB . 52490 1 690 . 1 . 1 189 189 HIS N N 15 117.540 0.003 . 1 . . . . . 189 HIS N . 52490 1 691 . 1 . 1 190 190 LEU H H 1 8.123 0.002 . 1 . . . . . 190 LEU H . 52490 1 692 . 1 . 1 190 190 LEU C C 13 180.199 0.000 . 1 . . . . . 190 LEU C . 52490 1 693 . 1 . 1 190 190 LEU CA C 13 57.297 0.109 . 1 . . . . . 190 LEU CA . 52490 1 694 . 1 . 1 190 190 LEU CB C 13 39.889 0.011 . 1 . . . . . 190 LEU CB . 52490 1 695 . 1 . 1 190 190 LEU N N 15 119.421 0.041 . 1 . . . . . 190 LEU N . 52490 1 696 . 1 . 1 191 191 ASP H H 1 9.048 0.001 . 1 . . . . . 191 ASP H . 52490 1 697 . 1 . 1 191 191 ASP C C 13 177.193 0.005 . 1 . . . . . 191 ASP C . 52490 1 698 . 1 . 1 191 191 ASP CA C 13 56.757 0.093 . 1 . . . . . 191 ASP CA . 52490 1 699 . 1 . 1 191 191 ASP CB C 13 39.887 0.002 . 1 . . . . . 191 ASP CB . 52490 1 700 . 1 . 1 191 191 ASP N N 15 121.055 0.179 . 1 . . . . . 191 ASP N . 52490 1 701 . 1 . 1 192 192 ALA H H 1 6.902 0.002 . 1 . . . . . 192 ALA H . 52490 1 702 . 1 . 1 192 192 ALA C C 13 177.812 0.031 . 1 . . . . . 192 ALA C . 52490 1 703 . 1 . 1 192 192 ALA CA C 13 52.610 0.048 . 1 . . . . . 192 ALA CA . 52490 1 704 . 1 . 1 192 192 ALA CB C 13 19.195 0.013 . 1 . . . . . 192 ALA CB . 52490 1 705 . 1 . 1 192 192 ALA N N 15 118.981 0.004 . 1 . . . . . 192 ALA N . 52490 1 706 . 1 . 1 193 193 LEU H H 1 7.246 0.001 . 1 . . . . . 193 LEU H . 52490 1 707 . 1 . 1 193 193 LEU C C 13 176.081 0.016 . 1 . . . . . 193 LEU C . 52490 1 708 . 1 . 1 193 193 LEU CA C 13 54.999 0.024 . 1 . . . . . 193 LEU CA . 52490 1 709 . 1 . 1 193 193 LEU CB C 13 41.603 0.003 . 1 . . . . . 193 LEU CB . 52490 1 710 . 1 . 1 193 193 LEU N N 15 118.707 0.018 . 1 . . . . . 193 LEU N . 52490 1 711 . 1 . 1 194 194 LYS H H 1 7.854 0.001 . 1 . . . . . 194 LYS H . 52490 1 712 . 1 . 1 194 194 LYS C C 13 178.271 0.000 . 1 . . . . . 194 LYS C . 52490 1 713 . 1 . 1 194 194 LYS CA C 13 57.915 0.000 . 1 . . . . . 194 LYS CA . 52490 1 714 . 1 . 1 194 194 LYS CB C 13 33.519 0.000 . 1 . . . . . 194 LYS CB . 52490 1 715 . 1 . 1 194 194 LYS N N 15 127.317 0.013 . 1 . . . . . 194 LYS N . 52490 1 stop_ save_