data_51877 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51877 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Vtc2(1-201) in complex with inositol hexaphosphate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-14 _Entry.Accession_date 2023-03-14 _Entry.Last_release_date 2023-03-14 _Entry.Original_release_date 2023-03-14 _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 . _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 Joka Pipercevic . . . . 51877 2 Thomas Muntener . . . . 51877 3 Sebastian Hiller . . . . 51877 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51877 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 365 51877 '15N chemical shifts' 189 51877 '1H chemical shifts' 189 51877 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-05-24 2023-03-14 update BMRB 'update entry citation' 51877 1 . . 2023-05-08 2023-03-14 original author 'original release' 51877 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51878 'apo Vtc2(1-201)' 51877 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51877 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37156835 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Inositol pyrophosphates activate the vacuolar transport chaperone complex in yeast by disrupting a homotypic SPX domain interaction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 2645 _Citation.Page_last 2645 _Citation.Year 2023 _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 Joka Pipercevic J. . . . 51877 1 2 Bastian Kohl B. . . . 51877 1 3 Ruta Gerasimaite R. . . . 51877 1 4 Veronique Comte-Miserez V. . . . 51877 1 5 Sarah Hostachy S. . . . 51877 1 6 Thomas Muntener T. . . . 51877 1 7 Elia Agustoni E. . . . 51877 1 8 'Henning Jacob' Jessen H. J. . . 51877 1 9 Dorothea Fiedler D. . . . 51877 1 10 Andreas Mayer A. . . . 51877 1 11 Sebastian Hiller S. . . . 51877 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SPX, molecular mechanism, inositol pyrophosphate, polyphosphate, VTC complex, inhibitory effect, phosphate homeostasis' 51877 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51877 _Assembly.ID 1 _Assembly.Name 'Vtc2(1-201) in complex with inositol hexaphosphate' _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 'Vtc2(1-201) Monomer' 1 $entity_1 . . yes native no no . . . 51877 1 2 'inositol hexaphosphate' 2 $entity_IHP . . no native no no . . . 51877 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51877 _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 ; MLFGVKLANEVYPPWKGSYI NYEGLKKFLKEDSVKDGSND KKARWDDSDESKFVEELDKE LEKVYGFQLKKYNNLMERLS HLEKQTDTEAAIKALDADAF QRVLEELLSESTELDNFKRL NFTGFAKIVKKHDKLYPKYP SVKSLLEVRLKELPSHSEEY SPLLYRISFLYNILRSNFNT ASEPLASASKFSSIVSNDID MENLYFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 207 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _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_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 . 51877 1 2 . LEU . 51877 1 3 . PHE . 51877 1 4 . GLY . 51877 1 5 . VAL . 51877 1 6 . LYS . 51877 1 7 . LEU . 51877 1 8 . ALA . 51877 1 9 . ASN . 51877 1 10 . GLU . 51877 1 11 . VAL . 51877 1 12 . TYR . 51877 1 13 . PRO . 51877 1 14 . PRO . 51877 1 15 . TRP . 51877 1 16 . LYS . 51877 1 17 . GLY . 51877 1 18 . SER . 51877 1 19 . TYR . 51877 1 20 . ILE . 51877 1 21 . ASN . 51877 1 22 . TYR . 51877 1 23 . GLU . 51877 1 24 . GLY . 51877 1 25 . LEU . 51877 1 26 . LYS . 51877 1 27 . LYS . 51877 1 28 . PHE . 51877 1 29 . LEU . 51877 1 30 . LYS . 51877 1 31 . GLU . 51877 1 32 . ASP . 51877 1 33 . SER . 51877 1 34 . VAL . 51877 1 35 . LYS . 51877 1 36 . ASP . 51877 1 37 . GLY . 51877 1 38 . SER . 51877 1 39 . ASN . 51877 1 40 . ASP . 51877 1 41 . LYS . 51877 1 42 . LYS . 51877 1 43 . ALA . 51877 1 44 . ARG . 51877 1 45 . TRP . 51877 1 46 . ASP . 51877 1 47 . ASP . 51877 1 48 . SER . 51877 1 49 . ASP . 51877 1 50 . GLU . 51877 1 51 . SER . 51877 1 52 . LYS . 51877 1 53 . PHE . 51877 1 54 . VAL . 51877 1 55 . GLU . 51877 1 56 . GLU . 51877 1 57 . LEU . 51877 1 58 . ASP . 51877 1 59 . LYS . 51877 1 60 . GLU . 51877 1 61 . LEU . 51877 1 62 . GLU . 51877 1 63 . LYS . 51877 1 64 . VAL . 51877 1 65 . TYR . 51877 1 66 . GLY . 51877 1 67 . PHE . 51877 1 68 . GLN . 51877 1 69 . LEU . 51877 1 70 . LYS . 51877 1 71 . LYS . 51877 1 72 . TYR . 51877 1 73 . ASN . 51877 1 74 . ASN . 51877 1 75 . LEU . 51877 1 76 . MET . 51877 1 77 . GLU . 51877 1 78 . ARG . 51877 1 79 . LEU . 51877 1 80 . SER . 51877 1 81 . HIS . 51877 1 82 . LEU . 51877 1 83 . GLU . 51877 1 84 . LYS . 51877 1 85 . GLN . 51877 1 86 . THR . 51877 1 87 . ASP . 51877 1 88 . THR . 51877 1 89 . GLU . 51877 1 90 . ALA . 51877 1 91 . ALA . 51877 1 92 . ILE . 51877 1 93 . LYS . 51877 1 94 . ALA . 51877 1 95 . LEU . 51877 1 96 . ASP . 51877 1 97 . ALA . 51877 1 98 . ASP . 51877 1 99 . ALA . 51877 1 100 . PHE . 51877 1 101 . GLN . 51877 1 102 . ARG . 51877 1 103 . VAL . 51877 1 104 . LEU . 51877 1 105 . GLU . 51877 1 106 . GLU . 51877 1 107 . LEU . 51877 1 108 . LEU . 51877 1 109 . SER . 51877 1 110 . GLU . 51877 1 111 . SER . 51877 1 112 . THR . 51877 1 113 . GLU . 51877 1 114 . LEU . 51877 1 115 . ASP . 51877 1 116 . ASN . 51877 1 117 . PHE . 51877 1 118 . LYS . 51877 1 119 . ARG . 51877 1 120 . LEU . 51877 1 121 . ASN . 51877 1 122 . PHE . 51877 1 123 . THR . 51877 1 124 . GLY . 51877 1 125 . PHE . 51877 1 126 . ALA . 51877 1 127 . LYS . 51877 1 128 . ILE . 51877 1 129 . VAL . 51877 1 130 . LYS . 51877 1 131 . LYS . 51877 1 132 . HIS . 51877 1 133 . ASP . 51877 1 134 . LYS . 51877 1 135 . LEU . 51877 1 136 . TYR . 51877 1 137 . PRO . 51877 1 138 . LYS . 51877 1 139 . TYR . 51877 1 140 . PRO . 51877 1 141 . SER . 51877 1 142 . VAL . 51877 1 143 . LYS . 51877 1 144 . SER . 51877 1 145 . LEU . 51877 1 146 . LEU . 51877 1 147 . GLU . 51877 1 148 . VAL . 51877 1 149 . ARG . 51877 1 150 . LEU . 51877 1 151 . LYS . 51877 1 152 . GLU . 51877 1 153 . LEU . 51877 1 154 . PRO . 51877 1 155 . SER . 51877 1 156 . HIS . 51877 1 157 . SER . 51877 1 158 . GLU . 51877 1 159 . GLU . 51877 1 160 . TYR . 51877 1 161 . SER . 51877 1 162 . PRO . 51877 1 163 . LEU . 51877 1 164 . LEU . 51877 1 165 . TYR . 51877 1 166 . ARG . 51877 1 167 . ILE . 51877 1 168 . SER . 51877 1 169 . PHE . 51877 1 170 . LEU . 51877 1 171 . TYR . 51877 1 172 . ASN . 51877 1 173 . ILE . 51877 1 174 . LEU . 51877 1 175 . ARG . 51877 1 176 . SER . 51877 1 177 . ASN . 51877 1 178 . PHE . 51877 1 179 . ASN . 51877 1 180 . THR . 51877 1 181 . ALA . 51877 1 182 . SER . 51877 1 183 . GLU . 51877 1 184 . PRO . 51877 1 185 . LEU . 51877 1 186 . ALA . 51877 1 187 . SER . 51877 1 188 . ALA . 51877 1 189 . SER . 51877 1 190 . LYS . 51877 1 191 . PHE . 51877 1 192 . SER . 51877 1 193 . SER . 51877 1 194 . ILE . 51877 1 195 . VAL . 51877 1 196 . SER . 51877 1 197 . ASN . 51877 1 198 . ASP . 51877 1 199 . ILE . 51877 1 200 . ASP . 51877 1 201 . MET . 51877 1 202 . GLU . 51877 1 203 . ASN . 51877 1 204 . LEU . 51877 1 205 . TYR . 51877 1 206 . PHE . 51877 1 207 . GLN . 51877 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 51877 1 . LEU 2 2 51877 1 . PHE 3 3 51877 1 . GLY 4 4 51877 1 . VAL 5 5 51877 1 . LYS 6 6 51877 1 . LEU 7 7 51877 1 . ALA 8 8 51877 1 . ASN 9 9 51877 1 . GLU 10 10 51877 1 . VAL 11 11 51877 1 . TYR 12 12 51877 1 . PRO 13 13 51877 1 . PRO 14 14 51877 1 . TRP 15 15 51877 1 . LYS 16 16 51877 1 . GLY 17 17 51877 1 . SER 18 18 51877 1 . TYR 19 19 51877 1 . ILE 20 20 51877 1 . ASN 21 21 51877 1 . TYR 22 22 51877 1 . GLU 23 23 51877 1 . GLY 24 24 51877 1 . LEU 25 25 51877 1 . LYS 26 26 51877 1 . LYS 27 27 51877 1 . PHE 28 28 51877 1 . LEU 29 29 51877 1 . LYS 30 30 51877 1 . GLU 31 31 51877 1 . ASP 32 32 51877 1 . SER 33 33 51877 1 . VAL 34 34 51877 1 . LYS 35 35 51877 1 . ASP 36 36 51877 1 . GLY 37 37 51877 1 . SER 38 38 51877 1 . ASN 39 39 51877 1 . ASP 40 40 51877 1 . LYS 41 41 51877 1 . LYS 42 42 51877 1 . ALA 43 43 51877 1 . ARG 44 44 51877 1 . TRP 45 45 51877 1 . ASP 46 46 51877 1 . ASP 47 47 51877 1 . SER 48 48 51877 1 . ASP 49 49 51877 1 . GLU 50 50 51877 1 . SER 51 51 51877 1 . LYS 52 52 51877 1 . PHE 53 53 51877 1 . VAL 54 54 51877 1 . GLU 55 55 51877 1 . GLU 56 56 51877 1 . LEU 57 57 51877 1 . ASP 58 58 51877 1 . LYS 59 59 51877 1 . GLU 60 60 51877 1 . LEU 61 61 51877 1 . GLU 62 62 51877 1 . LYS 63 63 51877 1 . VAL 64 64 51877 1 . TYR 65 65 51877 1 . GLY 66 66 51877 1 . PHE 67 67 51877 1 . GLN 68 68 51877 1 . LEU 69 69 51877 1 . LYS 70 70 51877 1 . LYS 71 71 51877 1 . TYR 72 72 51877 1 . ASN 73 73 51877 1 . ASN 74 74 51877 1 . LEU 75 75 51877 1 . MET 76 76 51877 1 . GLU 77 77 51877 1 . ARG 78 78 51877 1 . LEU 79 79 51877 1 . SER 80 80 51877 1 . HIS 81 81 51877 1 . LEU 82 82 51877 1 . GLU 83 83 51877 1 . LYS 84 84 51877 1 . GLN 85 85 51877 1 . THR 86 86 51877 1 . ASP 87 87 51877 1 . THR 88 88 51877 1 . GLU 89 89 51877 1 . ALA 90 90 51877 1 . ALA 91 91 51877 1 . ILE 92 92 51877 1 . LYS 93 93 51877 1 . ALA 94 94 51877 1 . LEU 95 95 51877 1 . ASP 96 96 51877 1 . ALA 97 97 51877 1 . ASP 98 98 51877 1 . ALA 99 99 51877 1 . PHE 100 100 51877 1 . GLN 101 101 51877 1 . ARG 102 102 51877 1 . VAL 103 103 51877 1 . LEU 104 104 51877 1 . GLU 105 105 51877 1 . GLU 106 106 51877 1 . LEU 107 107 51877 1 . LEU 108 108 51877 1 . SER 109 109 51877 1 . GLU 110 110 51877 1 . SER 111 111 51877 1 . THR 112 112 51877 1 . GLU 113 113 51877 1 . LEU 114 114 51877 1 . ASP 115 115 51877 1 . ASN 116 116 51877 1 . PHE 117 117 51877 1 . LYS 118 118 51877 1 . ARG 119 119 51877 1 . LEU 120 120 51877 1 . ASN 121 121 51877 1 . PHE 122 122 51877 1 . THR 123 123 51877 1 . GLY 124 124 51877 1 . PHE 125 125 51877 1 . ALA 126 126 51877 1 . LYS 127 127 51877 1 . ILE 128 128 51877 1 . VAL 129 129 51877 1 . LYS 130 130 51877 1 . LYS 131 131 51877 1 . HIS 132 132 51877 1 . ASP 133 133 51877 1 . LYS 134 134 51877 1 . LEU 135 135 51877 1 . TYR 136 136 51877 1 . PRO 137 137 51877 1 . LYS 138 138 51877 1 . TYR 139 139 51877 1 . PRO 140 140 51877 1 . SER 141 141 51877 1 . VAL 142 142 51877 1 . LYS 143 143 51877 1 . SER 144 144 51877 1 . LEU 145 145 51877 1 . LEU 146 146 51877 1 . GLU 147 147 51877 1 . VAL 148 148 51877 1 . ARG 149 149 51877 1 . LEU 150 150 51877 1 . LYS 151 151 51877 1 . GLU 152 152 51877 1 . LEU 153 153 51877 1 . PRO 154 154 51877 1 . SER 155 155 51877 1 . HIS 156 156 51877 1 . SER 157 157 51877 1 . GLU 158 158 51877 1 . GLU 159 159 51877 1 . TYR 160 160 51877 1 . SER 161 161 51877 1 . PRO 162 162 51877 1 . LEU 163 163 51877 1 . LEU 164 164 51877 1 . TYR 165 165 51877 1 . ARG 166 166 51877 1 . ILE 167 167 51877 1 . SER 168 168 51877 1 . PHE 169 169 51877 1 . LEU 170 170 51877 1 . TYR 171 171 51877 1 . ASN 172 172 51877 1 . ILE 173 173 51877 1 . LEU 174 174 51877 1 . ARG 175 175 51877 1 . SER 176 176 51877 1 . ASN 177 177 51877 1 . PHE 178 178 51877 1 . ASN 179 179 51877 1 . THR 180 180 51877 1 . ALA 181 181 51877 1 . SER 182 182 51877 1 . GLU 183 183 51877 1 . PRO 184 184 51877 1 . LEU 185 185 51877 1 . ALA 186 186 51877 1 . SER 187 187 51877 1 . ALA 188 188 51877 1 . SER 189 189 51877 1 . LYS 190 190 51877 1 . PHE 191 191 51877 1 . SER 192 192 51877 1 . SER 193 193 51877 1 . ILE 194 194 51877 1 . VAL 195 195 51877 1 . SER 196 196 51877 1 . ASN 197 197 51877 1 . ASP 198 198 51877 1 . ILE 199 199 51877 1 . ASP 200 200 51877 1 . MET 201 201 51877 1 . GLU 202 202 51877 1 . ASN 203 203 51877 1 . LEU 204 204 51877 1 . TYR 205 205 51877 1 . PHE 206 206 51877 1 . GLN 207 207 51877 1 stop_ save_ save_entity_IHP _Entity.Sf_category entity _Entity.Sf_framecode entity_IHP _Entity.Entry_ID 51877 _Entity.ID 2 _Entity.BMRB_code IHP _Entity.Name entity_IHP _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 IHP _Entity.Nonpolymer_comp_label $chem_comp_IHP _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 660.035 _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 'INOSITOL HEXAKISPHOSPHATE' BMRB 51877 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'INOSITOL HEXAKISPHOSPHATE' BMRB 51877 2 IHP 'Three letter code' 51877 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 IHP $chem_comp_IHP 51877 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 51877 _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 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 51877 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 51877 _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 . . . plasmid . . 'modified pET' . . . 51877 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IHP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IHP _Chem_comp.Entry_ID 51877 _Chem_comp.ID IHP _Chem_comp.Provenance PDB _Chem_comp.Name 'INOSITOL HEXAKISPHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code IHP _Chem_comp.PDB_code IHP _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 IHP _Chem_comp.Number_atoms_all 54 _Chem_comp.Number_atoms_nh 36 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6- ; _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 . _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 'C6 H18 O24 P6' _Chem_comp.Formula_weight 660.035 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1THB _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 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O SMILES ACDLabs 12.01 51877 IHP C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.7.6 51877 IHP C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51877 IHP IMQLKJBTEOYOSI-GPIVLXJGSA-N InChIKey InChI 1.03 51877 IHP ; InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6- ; InChI InChI 1.03 51877 IHP O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O SMILES_CANONICAL CACTVS 3.385 51877 IHP O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O SMILES CACTVS 3.385 51877 IHP 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 '(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]' 'SYSTEMATIC NAME' ACDLabs 12.01 51877 IHP '(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51877 IHP 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 C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . -14.044 . 4.394 . 20.314 . 1.283 -0.775 0.650 1 . 51877 IHP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -14.967 . 5.590 . 20.513 . 0.077 -1.623 0.241 2 . 51877 IHP C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . -15.159 . 6.465 . 19.290 . -1.212 -0.903 0.642 3 . 51877 IHP C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . -13.842 . 6.995 . 18.822 . -1.280 0.454 -0.063 4 . 51877 IHP C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . -12.681 . 5.977 . 18.711 . -0.073 1.301 0.347 5 . 51877 IHP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -12.633 . 4.936 . 19.871 . 1.216 0.581 -0.054 6 . 51877 IHP O11 O11 O11 O11 . O . . N 0 . . . 1 N N . . . . -14.552 . 3.461 . 19.346 . 2.487 -1.447 0.275 7 . 51877 IHP P1 P1 P1 P1 . P . . N 0 . . . 1 N N . . . . -14.528 . 1.867 . 19.611 . 3.613 -1.887 1.339 8 . 51877 IHP O21 O21 O21 O21 . O . . N 0 . . . 1 N N . . . . -15.859 . 1.310 . 19.182 . 2.997 -2.723 2.393 9 . 51877 IHP O31 O31 O31 O31 . O . . N 0 . . . 1 N N . . . . -13.366 . 1.403 . 18.737 . 4.760 -2.730 0.587 10 . 51877 IHP O41 O41 O41 O41 . O . . N 0 . . . 1 N N . . . . -14.256 . 1.652 . 21.063 . 4.263 -0.573 2.006 11 . 51877 IHP O12 O12 O12 O12 . O . . N 0 . . . 1 N N . . . . -16.199 . 5.172 . 21.031 . 0.092 -1.820 -1.175 12 . 51877 IHP P2 P2 P2 P2 . P . . N 0 . . . 1 N N . . . . -16.457 . 5.434 . 22.622 . 0.169 -3.276 -1.856 13 . 51877 IHP O22 O22 O22 O22 . O . . N 0 . . . 1 N N . . . . -16.191 . 6.900 . 22.922 . -0.934 -4.120 -1.344 14 . 51877 IHP O32 O32 O32 O32 . O . . N 0 . . . 1 N N . . . . -15.522 . 4.531 . 23.419 . 0.034 -3.129 -3.454 15 . 51877 IHP O42 O42 O42 O42 . O . . N 0 . . . 1 N N . . . . -17.893 . 5.055 . 22.770 . 1.580 -3.963 -1.498 16 . 51877 IHP O13 O13 O13 O13 . O . . N 0 . . . 1 N N . . . . -15.826 . 5.748 . 18.216 . -2.339 -1.695 0.259 17 . 51877 IHP P3 P3 P3 P3 . P . . N 0 . . . 1 N N . . . . -17.122 . 6.366 . 17.444 . -3.421 -2.247 1.315 18 . 51877 IHP O23 O23 O23 O23 . O . . N 0 . . . 1 N N . . . . -18.158 . 6.703 . 18.483 . -2.729 -3.016 2.374 19 . 51877 IHP O33 O33 O33 O33 . O . . N 0 . . . 1 N N . . . . -17.539 . 5.208 . 16.554 . -4.206 -1.008 1.978 20 . 51877 IHP O43 O43 O43 O43 . O . . N 0 . . . 1 N N . . . . -16.674 . 7.572 . 16.657 . -4.471 -3.203 0.557 21 . 51877 IHP O14 O14 O14 O14 . O . . N 0 . . . 1 N N . . . . -13.368 . 7.973 . 19.812 . -2.484 1.126 0.312 22 . 51877 IHP P4 P4 P4 P4 . P . . N 0 . . . 1 N N . . . . -13.355 . 9.587 . 19.482 . -3.610 1.566 -0.751 23 . 51877 IHP O24 O24 O24 O24 . O . . N 0 . . . 1 N N . . . . -14.764 . 10.098 . 19.595 . -4.035 0.385 -1.535 24 . 51877 IHP O34 O34 O34 O34 . O . . N 0 . . . 1 N N . . . . -12.783 . 9.593 . 18.075 . -4.878 2.175 0.032 25 . 51877 IHP O44 O44 O44 O44 . O . . N 0 . . . 1 N N . . . . -12.395 . 10.228 . 20.477 . -3.005 2.680 -1.744 26 . 51877 IHP O15 O15 O15 O15 . O . . N 0 . . . 1 N N . . . . -12.738 . 5.249 . 17.512 . -0.136 2.568 -0.311 27 . 51877 IHP P5 P5 P5 P5 . P . . N 0 . . . 1 N N . . . . -11.817 . 5.672 . 16.239 . -0.211 3.966 0.484 28 . 51877 IHP O25 O25 O25 O25 . O . . N 0 . . . 1 N N . . . . -12.584 . 6.770 . 15.541 . 0.926 4.059 1.427 29 . 51877 IHP O35 O35 O35 O35 . O . . N 0 . . . 1 N N . . . . -11.793 . 4.346 . 15.510 . -0.137 5.185 -0.566 30 . 51877 IHP O45 O45 O45 O45 . O . . N 0 . . . 1 N N . . . . -10.467 . 6.168 . 16.640 . -1.595 4.046 1.302 31 . 51877 IHP O16 O16 O16 O16 . O . . N 0 . . . 1 N N . . . . -12.074 . 5.628 . 20.996 . 2.342 1.373 0.328 32 . 51877 IHP P6 P6 P6 P6 . P . . N 0 . . . 1 N N . . . . -10.780 . 5.018 . 21.755 . 3.424 1.926 -0.728 33 . 51877 IHP O26 O26 O26 O26 . O . . N 0 . . . 1 N N . . . . -9.764 . 4.630 . 20.734 . 2.733 2.695 -1.787 34 . 51877 IHP O36 O36 O36 O36 . O . . N 0 . . . 1 N N . . . . -10.388 . 6.189 . 22.637 . 4.475 2.882 0.031 35 . 51877 IHP O46 O46 O46 O46 . O . . N 0 . . . 1 N N . . . . -11.255 . 3.819 . 22.588 . 4.209 0.686 -1.391 36 . 51877 IHP H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -13.920 . 3.887 . 21.282 . 1.272 -0.625 1.730 37 . 51877 IHP H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -14.486 . 6.224 . 21.272 . 0.125 -2.589 0.743 38 . 51877 IHP H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -15.786 . 7.320 . 19.583 . -1.224 -0.752 1.721 39 . 51877 IHP H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -13.973 . 7.488 . 17.847 . -1.268 0.303 -1.142 40 . 51877 IHP H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -11.740 . 6.546 . 18.745 . -0.085 1.452 1.426 41 . 51877 IHP H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -11.999 . 4.088 . 19.573 . 1.227 0.431 -1.134 42 . 51877 IHP H31 H31 H31 H31 . H . . N 0 . . . 1 N N . . . . -13.692 . 0.828 . 18.055 . 5.474 -3.028 1.168 43 . 51877 IHP H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . -14.988 . 1.193 . 21.458 . 4.686 0.022 1.372 44 . 51877 IHP H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . -14.947 . 5.064 . 23.955 . 0.072 -3.969 -3.931 45 . 51877 IHP H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . -18.397 . 5.817 . 23.032 . 2.349 -3.463 -1.804 46 . 51877 IHP H33 H33 H33 H33 . H . . N 0 . . . 1 N N . . . . -18.397 . 4.898 . 16.819 . -4.683 -0.458 1.342 47 . 51877 IHP H43 H43 H43 H43 . H . . N 0 . . . 1 N N . . . . -17.137 . 8.342 . 16.966 . -5.154 -3.573 1.133 48 . 51877 IHP H34 H34 H34 H34 . H . . N 0 . . . 1 N N . . . . -13.433 . 9.932 . 17.470 . -5.597 2.462 -0.548 49 . 51877 IHP H44 H44 H44 H44 . H . . N 0 . . . 1 N N . . . . -12.865 . 10.857 . 21.011 . -2.705 3.483 -1.297 50 . 51877 IHP H35 H35 H35 H35 . H . . N 0 . . . 1 N N . . . . -12.283 . 4.421 . 14.700 . -0.177 6.060 -0.156 51 . 51877 IHP H45 H45 H45 H45 . H . . N 0 . . . 1 N N . . . . -10.370 . 7.074 . 16.372 . -2.384 3.991 0.746 52 . 51877 IHP H36 H36 H36 H36 . H . . N 0 . . . 1 N N . . . . -9.525 . 6.499 . 22.388 . 5.157 3.252 -0.546 53 . 51877 IHP H46 H46 H46 H46 . H . . N 0 . . . 1 N N . . . . -10.807 . 3.033 . 22.297 . 4.687 0.137 -0.754 54 . 51877 IHP 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 . SING C1 C2 N N 1 . 51877 IHP 2 . SING C1 C6 N N 2 . 51877 IHP 3 . SING C1 O11 N N 3 . 51877 IHP 4 . SING C1 H1 N N 4 . 51877 IHP 5 . SING C2 C3 N N 5 . 51877 IHP 6 . SING C2 O12 N N 6 . 51877 IHP 7 . SING C2 H2 N N 7 . 51877 IHP 8 . SING C3 C4 N N 8 . 51877 IHP 9 . SING C3 O13 N N 9 . 51877 IHP 10 . SING C3 H3 N N 10 . 51877 IHP 11 . SING C4 C5 N N 11 . 51877 IHP 12 . SING C4 O14 N N 12 . 51877 IHP 13 . SING C4 H4 N N 13 . 51877 IHP 14 . SING C5 C6 N N 14 . 51877 IHP 15 . SING C5 O15 N N 15 . 51877 IHP 16 . SING C5 H5 N N 16 . 51877 IHP 17 . SING C6 O16 N N 17 . 51877 IHP 18 . SING C6 H6 N N 18 . 51877 IHP 19 . SING O11 P1 N N 19 . 51877 IHP 20 . DOUB P1 O21 N N 20 . 51877 IHP 21 . SING P1 O31 N N 21 . 51877 IHP 22 . SING P1 O41 N N 22 . 51877 IHP 23 . SING O31 H31 N N 23 . 51877 IHP 24 . SING O41 H41 N N 24 . 51877 IHP 25 . SING O12 P2 N N 25 . 51877 IHP 26 . DOUB P2 O22 N N 26 . 51877 IHP 27 . SING P2 O32 N N 27 . 51877 IHP 28 . SING P2 O42 N N 28 . 51877 IHP 29 . SING O32 H32 N N 29 . 51877 IHP 30 . SING O42 H42 N N 30 . 51877 IHP 31 . SING O13 P3 N N 31 . 51877 IHP 32 . DOUB P3 O23 N N 32 . 51877 IHP 33 . SING P3 O33 N N 33 . 51877 IHP 34 . SING P3 O43 N N 34 . 51877 IHP 35 . SING O33 H33 N N 35 . 51877 IHP 36 . SING O43 H43 N N 36 . 51877 IHP 37 . SING O14 P4 N N 37 . 51877 IHP 38 . DOUB P4 O24 N N 38 . 51877 IHP 39 . SING P4 O34 N N 39 . 51877 IHP 40 . SING P4 O44 N N 40 . 51877 IHP 41 . SING O34 H34 N N 41 . 51877 IHP 42 . SING O44 H44 N N 42 . 51877 IHP 43 . SING O15 P5 N N 43 . 51877 IHP 44 . DOUB P5 O25 N N 44 . 51877 IHP 45 . SING P5 O35 N N 45 . 51877 IHP 46 . SING P5 O45 N N 46 . 51877 IHP 47 . SING O35 H35 N N 47 . 51877 IHP 48 . SING O45 H45 N N 48 . 51877 IHP 49 . SING O16 P6 N N 49 . 51877 IHP 50 . DOUB P6 O26 N N 50 . 51877 IHP 51 . SING P6 O36 N N 51 . 51877 IHP 52 . SING P6 O46 N N 52 . 51877 IHP 53 . SING O36 H36 N N 53 . 51877 IHP 54 . SING O46 H46 N N 54 . 51877 IHP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51877 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 Vtc2(1-201) '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 500 . . uM . . . . 51877 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 51877 1 3 NaCl 'natural abundance' . . . . . . 250 . . mM . . . . 51877 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 51877 1 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 51877 1 6 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 51877 1 7 'Inositol hexaphosphate' 'natural abundance' . . 2 $entity_IHP . . 10 . . eq . . . . 51877 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 51877 _Sample_condition_list.ID 1 _Sample_condition_list.Name Standard _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 pH 7.0 . pH 51877 1 pressure 1 . atm 51877 1 temperature 300 . K 51877 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51877 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51877 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51877 _Software.ID 2 _Software.Type . _Software.Name PROSA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51877 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51877 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51877 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51877 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51877 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51877 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'NMR 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51877 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51877 1 2 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51877 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51877 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51877 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51877 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51877 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51877 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 51877 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name IP6-Vtc2(1-201) _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 2 '2D 1H-15N TROSY' . . . 51877 1 3 '3D HNCACB' . . . 51877 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 . . 51877 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 3 3 PHE H H 1 9.40 0.02 . 1 . . . . . 3 PHE H . 51877 1 2 . 1 . 1 3 3 PHE CA C 13 62.3 0.3 . 1 . . . . . 3 PHE CA . 51877 1 3 . 1 . 1 3 3 PHE CB C 13 37.8 0.3 . 1 . . . . . 3 PHE CB . 51877 1 4 . 1 . 1 3 3 PHE N N 15 124.3 0.3 . 1 . . . . . 3 PHE N . 51877 1 5 . 1 . 1 4 4 GLY H H 1 8.96 0.02 . 1 . . . . . 4 GLY H . 51877 1 6 . 1 . 1 4 4 GLY CA C 13 46.2 0.3 . 1 . . . . . 4 GLY CA . 51877 1 7 . 1 . 1 4 4 GLY N N 15 105.4 0.3 . 1 . . . . . 4 GLY N . 51877 1 8 . 1 . 1 5 5 VAL H H 1 6.99 0.02 . 1 . . . . . 5 VAL H . 51877 1 9 . 1 . 1 5 5 VAL CA C 13 64.7 0.3 . 1 . . . . . 5 VAL CA . 51877 1 10 . 1 . 1 5 5 VAL CB C 13 30.8 0.3 . 1 . . . . . 5 VAL CB . 51877 1 11 . 1 . 1 5 5 VAL N N 15 122.6 0.3 . 1 . . . . . 5 VAL N . 51877 1 12 . 1 . 1 6 6 LYS H H 1 7.33 0.02 . 1 . . . . . 6 LYS H . 51877 1 13 . 1 . 1 6 6 LYS CA C 13 59.2 0.3 . 1 . . . . . 6 LYS CA . 51877 1 14 . 1 . 1 6 6 LYS CB C 13 30.8 0.3 . 1 . . . . . 6 LYS CB . 51877 1 15 . 1 . 1 6 6 LYS N N 15 123.1 0.3 . 1 . . . . . 6 LYS N . 51877 1 16 . 1 . 1 7 7 LEU H H 1 8.08 0.02 . 1 . . . . . 7 LEU H . 51877 1 17 . 1 . 1 7 7 LEU CA C 13 57.2 0.3 . 1 . . . . . 7 LEU CA . 51877 1 18 . 1 . 1 7 7 LEU CB C 13 40.2 0.3 . 1 . . . . . 7 LEU CB . 51877 1 19 . 1 . 1 7 7 LEU N N 15 118.2 0.3 . 1 . . . . . 7 LEU N . 51877 1 20 . 1 . 1 8 8 ALA H H 1 7.00 0.02 . 1 . . . . . 8 ALA H . 51877 1 21 . 1 . 1 8 8 ALA CA C 13 53.8 0.3 . 1 . . . . . 8 ALA CA . 51877 1 22 . 1 . 1 8 8 ALA CB C 13 16.8 0.3 . 1 . . . . . 8 ALA CB . 51877 1 23 . 1 . 1 8 8 ALA N N 15 116.9 0.3 . 1 . . . . . 8 ALA N . 51877 1 24 . 1 . 1 9 9 ASN H H 1 7.69 0.02 . 1 . . . . . 9 ASN H . 51877 1 25 . 1 . 1 9 9 ASN CA C 13 54.2 0.3 . 1 . . . . . 9 ASN CA . 51877 1 26 . 1 . 1 9 9 ASN CB C 13 38.7 0.3 . 1 . . . . . 9 ASN CB . 51877 1 27 . 1 . 1 9 9 ASN N N 15 114.7 0.3 . 1 . . . . . 9 ASN N . 51877 1 28 . 1 . 1 10 10 GLU H H 1 7.81 0.02 . 1 . . . . . 10 GLU H . 51877 1 29 . 1 . 1 10 10 GLU CA C 13 55.8 0.3 . 1 . . . . . 10 GLU CA . 51877 1 30 . 1 . 1 10 10 GLU CB C 13 29.3 0.3 . 1 . . . . . 10 GLU CB . 51877 1 31 . 1 . 1 10 10 GLU N N 15 118.5 0.3 . 1 . . . . . 10 GLU N . 51877 1 32 . 1 . 1 11 11 VAL H H 1 6.87 0.02 . 1 . . . . . 11 VAL H . 51877 1 33 . 1 . 1 11 11 VAL CA C 13 62.7 0.3 . 1 . . . . . 11 VAL CA . 51877 1 34 . 1 . 1 11 11 VAL CB C 13 31.7 0.3 . 1 . . . . . 11 VAL CB . 51877 1 35 . 1 . 1 11 11 VAL N N 15 120.6 0.3 . 1 . . . . . 11 VAL N . 51877 1 36 . 1 . 1 12 12 TYR H H 1 8.39 0.02 . 1 . . . . . 12 TYR H . 51877 1 37 . 1 . 1 12 12 TYR CA C 13 52.7 0.3 . 1 . . . . . 12 TYR CA . 51877 1 38 . 1 . 1 12 12 TYR CB C 13 37.0 0.3 . 1 . . . . . 12 TYR CB . 51877 1 39 . 1 . 1 12 12 TYR N N 15 131.2 0.3 . 1 . . . . . 12 TYR N . 51877 1 40 . 1 . 1 14 14 PRO CA C 13 65.2 0.3 . 1 . . . . . 14 PRO CA . 51877 1 41 . 1 . 1 15 15 TRP H H 1 7.93 0.02 . 1 . . . . . 15 TRP H . 51877 1 42 . 1 . 1 15 15 TRP CA C 13 52.2 0.3 . 1 . . . . . 15 TRP CA . 51877 1 43 . 1 . 1 15 15 TRP CB C 13 29.3 0.3 . 1 . . . . . 15 TRP CB . 51877 1 44 . 1 . 1 15 15 TRP N N 15 117.0 0.3 . 1 . . . . . 15 TRP N . 51877 1 45 . 1 . 1 16 16 LYS H H 1 7.69 0.02 . 1 . . . . . 16 LYS H . 51877 1 46 . 1 . 1 16 16 LYS CA C 13 59.8 0.3 . 1 . . . . . 16 LYS CA . 51877 1 47 . 1 . 1 16 16 LYS CB C 13 31.7 0.3 . 1 . . . . . 16 LYS CB . 51877 1 48 . 1 . 1 16 16 LYS N N 15 120.8 0.3 . 1 . . . . . 16 LYS N . 51877 1 49 . 1 . 1 17 17 GLY CA C 13 45.2 0.3 . 1 . . . . . 17 GLY CA . 51877 1 50 . 1 . 1 18 18 SER H H 1 8.30 0.02 . 1 . . . . . 18 SER H . 51877 1 51 . 1 . 1 18 18 SER CA C 13 57.2 0.3 . 1 . . . . . 18 SER CA . 51877 1 52 . 1 . 1 18 18 SER CB C 13 62.7 0.3 . 1 . . . . . 18 SER CB . 51877 1 53 . 1 . 1 18 18 SER N N 15 116.1 0.3 . 1 . . . . . 18 SER N . 51877 1 54 . 1 . 1 19 19 TYR H H 1 6.92 0.02 . 1 . . . . . 19 TYR H . 51877 1 55 . 1 . 1 19 19 TYR CA C 13 57.8 0.3 . 1 . . . . . 19 TYR CA . 51877 1 56 . 1 . 1 19 19 TYR CB C 13 39.3 0.3 . 1 . . . . . 19 TYR CB . 51877 1 57 . 1 . 1 19 19 TYR N N 15 114.8 0.3 . 1 . . . . . 19 TYR N . 51877 1 58 . 1 . 1 20 20 ILE H H 1 8.65 0.02 . 1 . . . . . 20 ILE H . 51877 1 59 . 1 . 1 20 20 ILE CA C 13 59.8 0.3 . 1 . . . . . 20 ILE CA . 51877 1 60 . 1 . 1 20 20 ILE CB C 13 36.8 0.3 . 1 . . . . . 20 ILE CB . 51877 1 61 . 1 . 1 20 20 ILE N N 15 121.4 0.3 . 1 . . . . . 20 ILE N . 51877 1 62 . 1 . 1 21 21 ASN H H 1 9.06 0.02 . 1 . . . . . 21 ASN H . 51877 1 63 . 1 . 1 21 21 ASN CA C 13 49.2 0.3 . 1 . . . . . 21 ASN CA . 51877 1 64 . 1 . 1 21 21 ASN CB C 13 34.8 0.3 . 1 . . . . . 21 ASN CB . 51877 1 65 . 1 . 1 21 21 ASN N N 15 128.0 0.3 . 1 . . . . . 21 ASN N . 51877 1 66 . 1 . 1 22 22 TYR H H 1 7.36 0.02 . 1 . . . . . 22 TYR H . 51877 1 67 . 1 . 1 22 22 TYR CA C 13 62.3 0.3 . 1 . . . . . 22 TYR CA . 51877 1 68 . 1 . 1 22 22 TYR CB C 13 39.3 0.3 . 1 . . . . . 22 TYR CB . 51877 1 69 . 1 . 1 22 22 TYR N N 15 125.9 0.3 . 1 . . . . . 22 TYR N . 51877 1 70 . 1 . 1 23 23 GLU H H 1 9.11 0.02 . 1 . . . . . 23 GLU H . 51877 1 71 . 1 . 1 23 23 GLU CA C 13 58.3 0.3 . 1 . . . . . 23 GLU CA . 51877 1 72 . 1 . 1 23 23 GLU CB C 13 27.7 0.3 . 1 . . . . . 23 GLU CB . 51877 1 73 . 1 . 1 23 23 GLU N N 15 116.6 0.3 . 1 . . . . . 23 GLU N . 51877 1 74 . 1 . 1 24 24 GLY H H 1 7.39 0.02 . 1 . . . . . 24 GLY H . 51877 1 75 . 1 . 1 24 24 GLY CA C 13 46.3 0.3 . 1 . . . . . 24 GLY CA . 51877 1 76 . 1 . 1 24 24 GLY N N 15 107.5 0.3 . 1 . . . . . 24 GLY N . 51877 1 77 . 1 . 1 25 25 LEU H H 1 7.83 0.02 . 1 . . . . . 25 LEU H . 51877 1 78 . 1 . 1 25 25 LEU CA C 13 57.2 0.3 . 1 . . . . . 25 LEU CA . 51877 1 79 . 1 . 1 25 25 LEU CB C 13 41.8 0.3 . 1 . . . . . 25 LEU CB . 51877 1 80 . 1 . 1 25 25 LEU N N 15 122.4 0.3 . 1 . . . . . 25 LEU N . 51877 1 81 . 1 . 1 26 26 LYS H H 1 7.99 0.02 . 1 . . . . . 26 LYS H . 51877 1 82 . 1 . 1 26 26 LYS CA C 13 59.8 0.3 . 1 . . . . . 26 LYS CA . 51877 1 83 . 1 . 1 26 26 LYS CB C 13 30.8 0.3 . 1 . . . . . 26 LYS CB . 51877 1 84 . 1 . 1 26 26 LYS N N 15 118.5 0.3 . 1 . . . . . 26 LYS N . 51877 1 85 . 1 . 1 27 27 LYS H H 1 7.67 0.02 . 1 . . . . . 27 LYS H . 51877 1 86 . 1 . 1 27 27 LYS CA C 13 58.5 0.3 . 1 . . . . . 27 LYS CA . 51877 1 87 . 1 . 1 27 27 LYS CB C 13 30.8 0.3 . 1 . . . . . 27 LYS CB . 51877 1 88 . 1 . 1 27 27 LYS N N 15 119.1 0.3 . 1 . . . . . 27 LYS N . 51877 1 89 . 1 . 1 28 28 PHE H H 1 7.65 0.02 . 1 . . . . . 28 PHE H . 51877 1 90 . 1 . 1 28 28 PHE CA C 13 60.3 0.3 . 1 . . . . . 28 PHE CA . 51877 1 91 . 1 . 1 28 28 PHE CB C 13 38.7 0.3 . 1 . . . . . 28 PHE CB . 51877 1 92 . 1 . 1 28 28 PHE N N 15 118.3 0.3 . 1 . . . . . 28 PHE N . 51877 1 93 . 1 . 1 29 29 LEU H H 1 7.31 0.02 . 1 . . . . . 29 LEU H . 51877 1 94 . 1 . 1 29 29 LEU CA C 13 55.2 0.3 . 1 . . . . . 29 LEU CA . 51877 1 95 . 1 . 1 29 29 LEU CB C 13 41.3 0.3 . 1 . . . . . 29 LEU CB . 51877 1 96 . 1 . 1 29 29 LEU N N 15 116.0 0.3 . 1 . . . . . 29 LEU N . 51877 1 97 . 1 . 1 30 30 LYS H H 1 7.63 0.02 . 1 . . . . . 30 LYS H . 51877 1 98 . 1 . 1 30 30 LYS CA C 13 55.8 0.3 . 1 . . . . . 30 LYS CA . 51877 1 99 . 1 . 1 30 30 LYS CB C 13 31.7 0.3 . 1 . . . . . 30 LYS CB . 51877 1 100 . 1 . 1 30 30 LYS N N 15 116.6 0.3 . 1 . . . . . 30 LYS N . 51877 1 101 . 1 . 1 31 31 GLU H H 1 8.27 0.02 . 1 . . . . . 31 GLU H . 51877 1 102 . 1 . 1 31 31 GLU CA C 13 56.5 0.3 . 1 . . . . . 31 GLU CA . 51877 1 103 . 1 . 1 31 31 GLU CB C 13 29.3 0.3 . 1 . . . . . 31 GLU CB . 51877 1 104 . 1 . 1 31 31 GLU N N 15 121.4 0.3 . 1 . . . . . 31 GLU N . 51877 1 105 . 1 . 1 32 32 ASP H H 1 8.47 0.02 . 1 . . . . . 32 ASP H . 51877 1 106 . 1 . 1 32 32 ASP CA C 13 53.8 0.3 . 1 . . . . . 32 ASP CA . 51877 1 107 . 1 . 1 32 32 ASP CB C 13 40.2 0.3 . 1 . . . . . 32 ASP CB . 51877 1 108 . 1 . 1 32 32 ASP N N 15 122.0 0.3 . 1 . . . . . 32 ASP N . 51877 1 109 . 1 . 1 33 33 SER H H 1 8.15 0.02 . 1 . . . . . 33 SER H . 51877 1 110 . 1 . 1 33 33 SER CA C 13 58.3 0.3 . 1 . . . . . 33 SER CA . 51877 1 111 . 1 . 1 33 33 SER CB C 13 62.7 0.3 . 1 . . . . . 33 SER CB . 51877 1 112 . 1 . 1 33 33 SER N N 15 116.7 0.3 . 1 . . . . . 33 SER N . 51877 1 113 . 1 . 1 34 34 VAL H H 1 7.92 0.02 . 1 . . . . . 34 VAL H . 51877 1 114 . 1 . 1 34 34 VAL CA C 13 62.3 0.3 . 1 . . . . . 34 VAL CA . 51877 1 115 . 1 . 1 34 34 VAL CB C 13 31.3 0.3 . 1 . . . . . 34 VAL CB . 51877 1 116 . 1 . 1 34 34 VAL N N 15 121.9 0.3 . 1 . . . . . 34 VAL N . 51877 1 117 . 1 . 1 35 35 LYS H H 1 8.19 0.02 . 1 . . . . . 35 LYS H . 51877 1 118 . 1 . 1 35 35 LYS CA C 13 55.8 0.3 . 1 . . . . . 35 LYS CA . 51877 1 119 . 1 . 1 35 35 LYS CB C 13 31.3 0.3 . 1 . . . . . 35 LYS CB . 51877 1 120 . 1 . 1 35 35 LYS N N 15 124.5 0.3 . 1 . . . . . 35 LYS N . 51877 1 121 . 1 . 1 36 36 ASP H H 1 8.12 0.02 . 1 . . . . . 36 ASP H . 51877 1 122 . 1 . 1 36 36 ASP CA C 13 53.8 0.3 . 1 . . . . . 36 ASP CA . 51877 1 123 . 1 . 1 36 36 ASP CB C 13 40.2 0.3 . 1 . . . . . 36 ASP CB . 51877 1 124 . 1 . 1 36 36 ASP N N 15 121.2 0.3 . 1 . . . . . 36 ASP N . 51877 1 125 . 1 . 1 37 37 GLY H H 1 8.25 0.02 . 1 . . . . . 37 GLY H . 51877 1 126 . 1 . 1 37 37 GLY CA C 13 44.7 0.3 . 1 . . . . . 37 GLY CA . 51877 1 127 . 1 . 1 37 37 GLY N N 15 110.2 0.3 . 1 . . . . . 37 GLY N . 51877 1 128 . 1 . 1 38 38 SER H H 1 8.13 0.02 . 1 . . . . . 38 SER H . 51877 1 129 . 1 . 1 38 38 SER CA C 13 57.8 0.3 . 1 . . . . . 38 SER CA . 51877 1 130 . 1 . 1 38 38 SER CB C 13 63.2 0.3 . 1 . . . . . 38 SER CB . 51877 1 131 . 1 . 1 38 38 SER N N 15 116.3 0.3 . 1 . . . . . 38 SER N . 51877 1 132 . 1 . 1 39 39 ASN H H 1 8.08 0.02 . 1 . . . . . 39 ASN H . 51877 1 133 . 1 . 1 39 39 ASN N N 15 115.8 0.3 . 1 . . . . . 39 ASN N . 51877 1 134 . 1 . 1 40 40 ASP H H 1 8.20 0.02 . 1 . . . . . 40 ASP H . 51877 1 135 . 1 . 1 40 40 ASP CA C 13 53.8 0.3 . 1 . . . . . 40 ASP CA . 51877 1 136 . 1 . 1 40 40 ASP CB C 13 40.2 0.3 . 1 . . . . . 40 ASP CB . 51877 1 137 . 1 . 1 40 40 ASP N N 15 120.9 0.3 . 1 . . . . . 40 ASP N . 51877 1 138 . 1 . 1 41 41 LYS H H 1 8.07 0.02 . 1 . . . . . 41 LYS H . 51877 1 139 . 1 . 1 41 41 LYS CA C 13 55.7 0.3 . 1 . . . . . 41 LYS CA . 51877 1 140 . 1 . 1 41 41 LYS CB C 13 31.2 0.3 . 1 . . . . . 41 LYS CB . 51877 1 141 . 1 . 1 41 41 LYS N N 15 121.1 0.3 . 1 . . . . . 41 LYS N . 51877 1 142 . 1 . 1 42 42 LYS H H 1 8.10 0.02 . 1 . . . . . 42 LYS H . 51877 1 143 . 1 . 1 42 42 LYS CA C 13 55.8 0.3 . 1 . . . . . 42 LYS CA . 51877 1 144 . 1 . 1 42 42 LYS CB C 13 31.7 0.3 . 1 . . . . . 42 LYS CB . 51877 1 145 . 1 . 1 42 42 LYS N N 15 122.2 0.3 . 1 . . . . . 42 LYS N . 51877 1 146 . 1 . 1 43 43 ALA H H 1 8.26 0.02 . 1 . . . . . 43 ALA H . 51877 1 147 . 1 . 1 43 43 ALA CA C 13 51.8 0.3 . 1 . . . . . 43 ALA CA . 51877 1 148 . 1 . 1 43 43 ALA CB C 13 18.3 0.3 . 1 . . . . . 43 ALA CB . 51877 1 149 . 1 . 1 43 43 ALA N N 15 125.8 0.3 . 1 . . . . . 43 ALA N . 51877 1 150 . 1 . 1 44 44 ARG H H 1 8.14 0.02 . 1 . . . . . 44 ARG H . 51877 1 151 . 1 . 1 44 44 ARG CA C 13 55.2 0.3 . 1 . . . . . 44 ARG CA . 51877 1 152 . 1 . 1 44 44 ARG CB C 13 30.2 0.3 . 1 . . . . . 44 ARG CB . 51877 1 153 . 1 . 1 44 44 ARG N N 15 120.6 0.3 . 1 . . . . . 44 ARG N . 51877 1 154 . 1 . 1 45 45 TRP H H 1 8.03 0.02 . 1 . . . . . 45 TRP H . 51877 1 155 . 1 . 1 45 45 TRP CA C 13 56.7 0.3 . 1 . . . . . 45 TRP CA . 51877 1 156 . 1 . 1 45 45 TRP CB C 13 30.2 0.3 . 1 . . . . . 45 TRP CB . 51877 1 157 . 1 . 1 45 45 TRP N N 15 125.3 0.3 . 1 . . . . . 45 TRP N . 51877 1 158 . 1 . 1 46 46 ASP H H 1 8.97 0.02 . 1 . . . . . 46 ASP H . 51877 1 159 . 1 . 1 46 46 ASP CA C 13 51.2 0.3 . 1 . . . . . 46 ASP CA . 51877 1 160 . 1 . 1 46 46 ASP CB C 13 42.2 0.3 . 1 . . . . . 46 ASP CB . 51877 1 161 . 1 . 1 46 46 ASP N N 15 130.7 0.3 . 1 . . . . . 46 ASP N . 51877 1 162 . 1 . 1 47 47 ASP H H 1 8.20 0.02 . 1 . . . . . 47 ASP H . 51877 1 163 . 1 . 1 47 47 ASP CA C 13 56.7 0.3 . 1 . . . . . 47 ASP CA . 51877 1 164 . 1 . 1 47 47 ASP CB C 13 39.3 0.3 . 1 . . . . . 47 ASP CB . 51877 1 165 . 1 . 1 47 47 ASP N N 15 116.9 0.3 . 1 . . . . . 47 ASP N . 51877 1 166 . 1 . 1 48 48 SER H H 1 8.16 0.02 . 1 . . . . . 48 SER H . 51877 1 167 . 1 . 1 48 48 SER CA C 13 60.3 0.3 . 1 . . . . . 48 SER CA . 51877 1 168 . 1 . 1 48 48 SER CB C 13 61.2 0.3 . 1 . . . . . 48 SER CB . 51877 1 169 . 1 . 1 48 48 SER N N 15 116.9 0.3 . 1 . . . . . 48 SER N . 51877 1 170 . 1 . 1 49 49 ASP H H 1 7.18 0.02 . 1 . . . . . 49 ASP H . 51877 1 171 . 1 . 1 49 49 ASP CA C 13 56.7 0.3 . 1 . . . . . 49 ASP CA . 51877 1 172 . 1 . 1 49 49 ASP CB C 13 37.7 0.3 . 1 . . . . . 49 ASP CB . 51877 1 173 . 1 . 1 49 49 ASP N N 15 125.5 0.3 . 1 . . . . . 49 ASP N . 51877 1 174 . 1 . 1 50 50 GLU H H 1 7.35 0.02 . 1 . . . . . 50 GLU H . 51877 1 175 . 1 . 1 50 50 GLU CA C 13 58.3 0.3 . 1 . . . . . 50 GLU CA . 51877 1 176 . 1 . 1 50 50 GLU CB C 13 27.1 0.3 . 1 . . . . . 50 GLU CB . 51877 1 177 . 1 . 1 50 50 GLU N N 15 120.8 0.3 . 1 . . . . . 50 GLU N . 51877 1 178 . 1 . 1 51 51 SER H H 1 7.92 0.02 . 1 . . . . . 51 SER H . 51877 1 179 . 1 . 1 51 51 SER CA C 13 60.7 0.3 . 1 . . . . . 51 SER CA . 51877 1 180 . 1 . 1 51 51 SER CB C 13 61.8 0.3 . 1 . . . . . 51 SER CB . 51877 1 181 . 1 . 1 51 51 SER N N 15 113.1 0.3 . 1 . . . . . 51 SER N . 51877 1 182 . 1 . 1 52 52 LYS H H 1 7.51 0.02 . 1 . . . . . 52 LYS H . 51877 1 183 . 1 . 1 52 52 LYS CA C 13 58.0 0.3 . 1 . . . . . 52 LYS CA . 51877 1 184 . 1 . 1 52 52 LYS CB C 13 30.8 0.3 . 1 . . . . . 52 LYS CB . 51877 1 185 . 1 . 1 52 52 LYS N N 15 122.6 0.3 . 1 . . . . . 52 LYS N . 51877 1 186 . 1 . 1 53 53 PHE H H 1 8.24 0.02 . 1 . . . . . 53 PHE H . 51877 1 187 . 1 . 1 53 53 PHE CA C 13 61.5 0.3 . 1 . . . . . 53 PHE CA . 51877 1 188 . 1 . 1 53 53 PHE CB C 13 37.8 0.3 . 1 . . . . . 53 PHE CB . 51877 1 189 . 1 . 1 53 53 PHE N N 15 120.7 0.3 . 1 . . . . . 53 PHE N . 51877 1 190 . 1 . 1 54 54 VAL H H 1 8.62 0.02 . 1 . . . . . 54 VAL H . 51877 1 191 . 1 . 1 54 54 VAL CA C 13 66.7 0.3 . 1 . . . . . 54 VAL CA . 51877 1 192 . 1 . 1 54 54 VAL CB C 13 30.2 0.3 . 1 . . . . . 54 VAL CB . 51877 1 193 . 1 . 1 54 54 VAL N N 15 119.4 0.3 . 1 . . . . . 54 VAL N . 51877 1 194 . 1 . 1 55 55 GLU H H 1 7.59 0.02 . 1 . . . . . 55 GLU H . 51877 1 195 . 1 . 1 55 55 GLU CA C 13 58.7 0.3 . 1 . . . . . 55 GLU CA . 51877 1 196 . 1 . 1 55 55 GLU CB C 13 28.6 0.3 . 1 . . . . . 55 GLU CB . 51877 1 197 . 1 . 1 55 55 GLU N N 15 119.2 0.3 . 1 . . . . . 55 GLU N . 51877 1 198 . 1 . 1 56 56 GLU H H 1 7.72 0.02 . 1 . . . . . 56 GLU H . 51877 1 199 . 1 . 1 56 56 GLU CA C 13 58.3 0.3 . 1 . . . . . 56 GLU CA . 51877 1 200 . 1 . 1 56 56 GLU CB C 13 27.3 0.3 . 1 . . . . . 56 GLU CB . 51877 1 201 . 1 . 1 56 56 GLU N N 15 121.0 0.3 . 1 . . . . . 56 GLU N . 51877 1 202 . 1 . 1 57 57 LEU H H 1 8.62 0.02 . 1 . . . . . 57 LEU H . 51877 1 203 . 1 . 1 57 57 LEU CA C 13 57.8 0.3 . 1 . . . . . 57 LEU CA . 51877 1 204 . 1 . 1 57 57 LEU CB C 13 39.8 0.3 . 1 . . . . . 57 LEU CB . 51877 1 205 . 1 . 1 57 57 LEU N N 15 122.2 0.3 . 1 . . . . . 57 LEU N . 51877 1 206 . 1 . 1 58 58 ASP H H 1 8.40 0.02 . 1 . . . . . 58 ASP H . 51877 1 207 . 1 . 1 58 58 ASP CA C 13 57.2 0.3 . 1 . . . . . 58 ASP CA . 51877 1 208 . 1 . 1 58 58 ASP CB C 13 40.7 0.3 . 1 . . . . . 58 ASP CB . 51877 1 209 . 1 . 1 58 58 ASP N N 15 119.3 0.3 . 1 . . . . . 58 ASP N . 51877 1 210 . 1 . 1 59 59 LYS H H 1 7.76 0.02 . 1 . . . . . 59 LYS H . 51877 1 211 . 1 . 1 59 59 LYS CA C 13 59.2 0.3 . 1 . . . . . 59 LYS CA . 51877 1 212 . 1 . 1 59 59 LYS CB C 13 31.3 0.3 . 1 . . . . . 59 LYS CB . 51877 1 213 . 1 . 1 59 59 LYS N N 15 119.2 0.3 . 1 . . . . . 59 LYS N . 51877 1 214 . 1 . 1 60 60 GLU H H 1 8.14 0.02 . 1 . . . . . 60 GLU H . 51877 1 215 . 1 . 1 60 60 GLU CA C 13 59.2 0.3 . 1 . . . . . 60 GLU CA . 51877 1 216 . 1 . 1 60 60 GLU CB C 13 29.3 0.3 . 1 . . . . . 60 GLU CB . 51877 1 217 . 1 . 1 60 60 GLU N N 15 122.1 0.3 . 1 . . . . . 60 GLU N . 51877 1 218 . 1 . 1 61 61 LEU H H 1 8.84 0.02 . 1 . . . . . 61 LEU H . 51877 1 219 . 1 . 1 61 61 LEU CA C 13 57.8 0.3 . 1 . . . . . 61 LEU CA . 51877 1 220 . 1 . 1 61 61 LEU CB C 13 40.7 0.3 . 1 . . . . . 61 LEU CB . 51877 1 221 . 1 . 1 61 61 LEU N N 15 122.5 0.3 . 1 . . . . . 61 LEU N . 51877 1 222 . 1 . 1 62 62 GLU H H 1 8.28 0.02 . 1 . . . . . 62 GLU H . 51877 1 223 . 1 . 1 62 62 GLU CA C 13 58.3 0.3 . 1 . . . . . 62 GLU CA . 51877 1 224 . 1 . 1 62 62 GLU CB C 13 28.2 0.3 . 1 . . . . . 62 GLU CB . 51877 1 225 . 1 . 1 62 62 GLU N N 15 119.9 0.3 . 1 . . . . . 62 GLU N . 51877 1 226 . 1 . 1 63 63 LYS H H 1 7.86 0.02 . 1 . . . . . 63 LYS H . 51877 1 227 . 1 . 1 63 63 LYS CA C 13 58.7 0.3 . 1 . . . . . 63 LYS CA . 51877 1 228 . 1 . 1 63 63 LYS CB C 13 31.2 0.3 . 1 . . . . . 63 LYS CB . 51877 1 229 . 1 . 1 63 63 LYS N N 15 122.0 0.3 . 1 . . . . . 63 LYS N . 51877 1 230 . 1 . 1 64 64 VAL H H 1 8.36 0.02 . 1 . . . . . 64 VAL H . 51877 1 231 . 1 . 1 64 64 VAL CA C 13 65.7 0.3 . 1 . . . . . 64 VAL CA . 51877 1 232 . 1 . 1 64 64 VAL CB C 13 31.8 0.3 . 1 . . . . . 64 VAL CB . 51877 1 233 . 1 . 1 64 64 VAL N N 15 119.6 0.3 . 1 . . . . . 64 VAL N . 51877 1 234 . 1 . 1 65 65 TYR H H 1 8.91 0.02 . 1 . . . . . 65 TYR H . 51877 1 235 . 1 . 1 65 65 TYR CA C 13 63.2 0.3 . 1 . . . . . 65 TYR CA . 51877 1 236 . 1 . 1 65 65 TYR CB C 13 35.3 0.3 . 1 . . . . . 65 TYR CB . 51877 1 237 . 1 . 1 65 65 TYR N N 15 118.4 0.3 . 1 . . . . . 65 TYR N . 51877 1 238 . 1 . 1 66 66 GLY H H 1 8.31 0.02 . 1 . . . . . 66 GLY H . 51877 1 239 . 1 . 1 66 66 GLY CA C 13 46.4 0.3 . 1 . . . . . 66 GLY CA . 51877 1 240 . 1 . 1 66 66 GLY N N 15 111.6 0.3 . 1 . . . . . 66 GLY N . 51877 1 241 . 1 . 1 67 67 PHE H H 1 7.31 0.02 . 1 . . . . . 67 PHE H . 51877 1 242 . 1 . 1 67 67 PHE CA C 13 61.2 0.3 . 1 . . . . . 67 PHE CA . 51877 1 243 . 1 . 1 67 67 PHE CB C 13 37.3 0.3 . 1 . . . . . 67 PHE CB . 51877 1 244 . 1 . 1 67 67 PHE N N 15 123.0 0.3 . 1 . . . . . 67 PHE N . 51877 1 245 . 1 . 1 68 68 GLN H H 1 8.12 0.02 . 1 . . . . . 68 GLN H . 51877 1 246 . 1 . 1 68 68 GLN CA C 13 59.2 0.3 . 1 . . . . . 68 GLN CA . 51877 1 247 . 1 . 1 68 68 GLN CB C 13 27.7 0.3 . 1 . . . . . 68 GLN CB . 51877 1 248 . 1 . 1 68 68 GLN N N 15 118.3 0.3 . 1 . . . . . 68 GLN N . 51877 1 249 . 1 . 1 69 69 LEU H H 1 7.63 0.02 . 1 . . . . . 69 LEU H . 51877 1 250 . 1 . 1 69 69 LEU CA C 13 57.2 0.3 . 1 . . . . . 69 LEU CA . 51877 1 251 . 1 . 1 69 69 LEU CB C 13 40.7 0.3 . 1 . . . . . 69 LEU CB . 51877 1 252 . 1 . 1 69 69 LEU N N 15 119.2 0.3 . 1 . . . . . 69 LEU N . 51877 1 253 . 1 . 1 70 70 LYS H H 1 7.41 0.02 . 1 . . . . . 70 LYS H . 51877 1 254 . 1 . 1 70 70 LYS CA C 13 58.7 0.3 . 1 . . . . . 70 LYS CA . 51877 1 255 . 1 . 1 70 70 LYS CB C 13 31.3 0.3 . 1 . . . . . 70 LYS CB . 51877 1 256 . 1 . 1 70 70 LYS N N 15 119.5 0.3 . 1 . . . . . 70 LYS N . 51877 1 257 . 1 . 1 71 71 LYS H H 1 8.31 0.02 . 1 . . . . . 71 LYS H . 51877 1 258 . 1 . 1 71 71 LYS CA C 13 55.8 0.3 . 1 . . . . . 71 LYS CA . 51877 1 259 . 1 . 1 71 71 LYS CB C 13 27.3 0.3 . 1 . . . . . 71 LYS CB . 51877 1 260 . 1 . 1 71 71 LYS N N 15 120.9 0.3 . 1 . . . . . 71 LYS N . 51877 1 261 . 1 . 1 72 72 TYR H H 1 8.33 0.02 . 1 . . . . . 72 TYR H . 51877 1 262 . 1 . 1 72 72 TYR CA C 13 61.7 0.3 . 1 . . . . . 72 TYR CA . 51877 1 263 . 1 . 1 72 72 TYR CB C 13 37.8 0.3 . 1 . . . . . 72 TYR CB . 51877 1 264 . 1 . 1 72 72 TYR N N 15 121.6 0.3 . 1 . . . . . 72 TYR N . 51877 1 265 . 1 . 1 73 73 ASN H H 1 8.23 0.02 . 1 . . . . . 73 ASN H . 51877 1 266 . 1 . 1 73 73 ASN CA C 13 55.8 0.3 . 1 . . . . . 73 ASN CA . 51877 1 267 . 1 . 1 73 73 ASN CB C 13 36.8 0.3 . 1 . . . . . 73 ASN CB . 51877 1 268 . 1 . 1 73 73 ASN N N 15 116.5 0.3 . 1 . . . . . 73 ASN N . 51877 1 269 . 1 . 1 74 74 ASN H H 1 7.98 0.02 . 1 . . . . . 74 ASN H . 51877 1 270 . 1 . 1 74 74 ASN CA C 13 56.3 0.3 . 1 . . . . . 74 ASN CA . 51877 1 271 . 1 . 1 74 74 ASN CB C 13 39.8 0.3 . 1 . . . . . 74 ASN CB . 51877 1 272 . 1 . 1 74 74 ASN N N 15 121.1 0.3 . 1 . . . . . 74 ASN N . 51877 1 273 . 1 . 1 75 75 LEU H H 1 8.30 0.02 . 1 . . . . . 75 LEU H . 51877 1 274 . 1 . 1 75 75 LEU CA C 13 57.7 0.3 . 1 . . . . . 75 LEU CA . 51877 1 275 . 1 . 1 75 75 LEU CB C 13 40.2 0.3 . 1 . . . . . 75 LEU CB . 51877 1 276 . 1 . 1 75 75 LEU N N 15 121.3 0.3 . 1 . . . . . 75 LEU N . 51877 1 277 . 1 . 1 76 76 MET H H 1 8.05 0.02 . 1 . . . . . 76 MET H . 51877 1 278 . 1 . 1 76 76 MET CA C 13 57.8 0.3 . 1 . . . . . 76 MET CA . 51877 1 279 . 1 . 1 76 76 MET N N 15 117.7 0.3 . 1 . . . . . 76 MET N . 51877 1 280 . 1 . 1 77 77 GLU H H 1 8.07 0.02 . 1 . . . . . 77 GLU H . 51877 1 281 . 1 . 1 77 77 GLU CA C 13 58.7 0.3 . 1 . . . . . 77 GLU CA . 51877 1 282 . 1 . 1 77 77 GLU CB C 13 28.2 0.3 . 1 . . . . . 77 GLU CB . 51877 1 283 . 1 . 1 77 77 GLU N N 15 122.2 0.3 . 1 . . . . . 77 GLU N . 51877 1 284 . 1 . 1 78 78 ARG H H 1 8.00 0.02 . 1 . . . . . 78 ARG H . 51877 1 285 . 1 . 1 78 78 ARG CA C 13 58.7 0.3 . 1 . . . . . 78 ARG CA . 51877 1 286 . 1 . 1 78 78 ARG CB C 13 30.2 0.3 . 1 . . . . . 78 ARG CB . 51877 1 287 . 1 . 1 78 78 ARG N N 15 121.2 0.3 . 1 . . . . . 78 ARG N . 51877 1 288 . 1 . 1 79 79 LEU H H 1 8.36 0.02 . 1 . . . . . 79 LEU H . 51877 1 289 . 1 . 1 79 79 LEU CA C 13 57.3 0.3 . 1 . . . . . 79 LEU CA . 51877 1 290 . 1 . 1 79 79 LEU CB C 13 40.7 0.3 . 1 . . . . . 79 LEU CB . 51877 1 291 . 1 . 1 79 79 LEU N N 15 121.8 0.3 . 1 . . . . . 79 LEU N . 51877 1 292 . 1 . 1 80 80 SER H H 1 8.12 0.02 . 1 . . . . . 80 SER H . 51877 1 293 . 1 . 1 80 80 SER CA C 13 60.7 0.3 . 1 . . . . . 80 SER CA . 51877 1 294 . 1 . 1 80 80 SER CB C 13 63.2 0.3 . 1 . . . . . 80 SER CB . 51877 1 295 . 1 . 1 80 80 SER N N 15 116.2 0.3 . 1 . . . . . 80 SER N . 51877 1 296 . 1 . 1 81 81 HIS H H 1 7.66 0.02 . 1 . . . . . 81 HIS H . 51877 1 297 . 1 . 1 81 81 HIS CA C 13 58.7 0.3 . 1 . . . . . 81 HIS CA . 51877 1 298 . 1 . 1 81 81 HIS CB C 13 29.3 0.3 . 1 . . . . . 81 HIS CB . 51877 1 299 . 1 . 1 81 81 HIS N N 15 121.3 0.3 . 1 . . . . . 81 HIS N . 51877 1 300 . 1 . 1 82 82 LEU H H 1 7.48 0.02 . 1 . . . . . 82 LEU H . 51877 1 301 . 1 . 1 82 82 LEU CA C 13 57.2 0.3 . 1 . . . . . 82 LEU CA . 51877 1 302 . 1 . 1 82 82 LEU CB C 13 40.3 0.3 . 1 . . . . . 82 LEU CB . 51877 1 303 . 1 . 1 82 82 LEU N N 15 119.8 0.3 . 1 . . . . . 82 LEU N . 51877 1 304 . 1 . 1 83 83 GLU H H 1 8.38 0.02 . 1 . . . . . 83 GLU H . 51877 1 305 . 1 . 1 83 83 GLU CA C 13 58.3 0.3 . 1 . . . . . 83 GLU CA . 51877 1 306 . 1 . 1 83 83 GLU CB C 13 27.8 0.3 . 1 . . . . . 83 GLU CB . 51877 1 307 . 1 . 1 83 83 GLU N N 15 120.0 0.3 . 1 . . . . . 83 GLU N . 51877 1 308 . 1 . 1 84 84 LYS H H 1 7.75 0.02 . 1 . . . . . 84 LYS H . 51877 1 309 . 1 . 1 84 84 LYS CA C 13 57.8 0.3 . 1 . . . . . 84 LYS CA . 51877 1 310 . 1 . 1 84 84 LYS CB C 13 30.8 0.3 . 1 . . . . . 84 LYS CB . 51877 1 311 . 1 . 1 84 84 LYS N N 15 119.7 0.3 . 1 . . . . . 84 LYS N . 51877 1 312 . 1 . 1 85 85 GLN H H 1 7.49 0.02 . 1 . . . . . 85 GLN H . 51877 1 313 . 1 . 1 85 85 GLN CA C 13 56.3 0.3 . 1 . . . . . 85 GLN CA . 51877 1 314 . 1 . 1 85 85 GLN CB C 13 28.8 0.3 . 1 . . . . . 85 GLN CB . 51877 1 315 . 1 . 1 85 85 GLN N N 15 116.0 0.3 . 1 . . . . . 85 GLN N . 51877 1 316 . 1 . 1 86 86 THR H H 1 7.27 0.02 . 1 . . . . . 86 THR H . 51877 1 317 . 1 . 1 86 86 THR CA C 13 59.2 0.3 . 1 . . . . . 86 THR CA . 51877 1 318 . 1 . 1 86 86 THR CB C 13 68.7 0.3 . 1 . . . . . 86 THR CB . 51877 1 319 . 1 . 1 86 86 THR N N 15 104.6 0.3 . 1 . . . . . 86 THR N . 51877 1 320 . 1 . 1 87 87 ASP H H 1 7.42 0.02 . 1 . . . . . 87 ASP H . 51877 1 321 . 1 . 1 87 87 ASP CA C 13 55.5 0.3 . 1 . . . . . 87 ASP CA . 51877 1 322 . 1 . 1 87 87 ASP CB C 13 40.2 0.3 . 1 . . . . . 87 ASP CB . 51877 1 323 . 1 . 1 87 87 ASP N N 15 119.5 0.3 . 1 . . . . . 87 ASP N . 51877 1 324 . 1 . 1 88 88 THR H H 1 7.10 0.02 . 1 . . . . . 88 THR H . 51877 1 325 . 1 . 1 88 88 THR CA C 13 58.7 0.3 . 1 . . . . . 88 THR CA . 51877 1 326 . 1 . 1 88 88 THR CB C 13 72.2 0.3 . 1 . . . . . 88 THR CB . 51877 1 327 . 1 . 1 88 88 THR N N 15 108.1 0.3 . 1 . . . . . 88 THR N . 51877 1 328 . 1 . 1 89 89 GLU H H 1 8.67 0.02 . 1 . . . . . 89 GLU H . 51877 1 329 . 1 . 1 89 89 GLU CA C 13 58.7 0.3 . 1 . . . . . 89 GLU CA . 51877 1 330 . 1 . 1 89 89 GLU CB C 13 28.2 0.3 . 1 . . . . . 89 GLU CB . 51877 1 331 . 1 . 1 89 89 GLU N N 15 122.3 0.3 . 1 . . . . . 89 GLU N . 51877 1 332 . 1 . 1 90 90 ALA H H 1 8.19 0.02 . 1 . . . . . 90 ALA H . 51877 1 333 . 1 . 1 90 90 ALA CA C 13 54.0 0.3 . 1 . . . . . 90 ALA CA . 51877 1 334 . 1 . 1 90 90 ALA CB C 13 17.3 0.3 . 1 . . . . . 90 ALA CB . 51877 1 335 . 1 . 1 90 90 ALA N N 15 120.6 0.3 . 1 . . . . . 90 ALA N . 51877 1 336 . 1 . 1 91 91 ALA H H 1 7.66 0.02 . 1 . . . . . 91 ALA H . 51877 1 337 . 1 . 1 91 91 ALA CA C 13 54.2 0.3 . 1 . . . . . 91 ALA CA . 51877 1 338 . 1 . 1 91 91 ALA CB C 13 17.3 0.3 . 1 . . . . . 91 ALA CB . 51877 1 339 . 1 . 1 91 91 ALA N N 15 122.0 0.3 . 1 . . . . . 91 ALA N . 51877 1 340 . 1 . 1 92 92 ILE H H 1 7.71 0.02 . 1 . . . . . 92 ILE H . 51877 1 341 . 1 . 1 92 92 ILE CA C 13 64.3 0.3 . 1 . . . . . 92 ILE CA . 51877 1 342 . 1 . 1 92 92 ILE CB C 13 36.8 0.3 . 1 . . . . . 92 ILE CB . 51877 1 343 . 1 . 1 92 92 ILE N N 15 119.6 0.3 . 1 . . . . . 92 ILE N . 51877 1 344 . 1 . 1 93 93 LYS H H 1 7.72 0.02 . 1 . . . . . 93 LYS H . 51877 1 345 . 1 . 1 93 93 LYS CA C 13 57.8 0.3 . 1 . . . . . 93 LYS CA . 51877 1 346 . 1 . 1 93 93 LYS CB C 13 30.8 0.3 . 1 . . . . . 93 LYS CB . 51877 1 347 . 1 . 1 93 93 LYS N N 15 116.5 0.3 . 1 . . . . . 93 LYS N . 51877 1 348 . 1 . 1 94 94 ALA H H 1 7.17 0.02 . 1 . . . . . 94 ALA H . 51877 1 349 . 1 . 1 94 94 ALA CA C 13 50.7 0.3 . 1 . . . . . 94 ALA CA . 51877 1 350 . 1 . 1 94 94 ALA CB C 13 18.3 0.3 . 1 . . . . . 94 ALA CB . 51877 1 351 . 1 . 1 94 94 ALA N N 15 120.1 0.3 . 1 . . . . . 94 ALA N . 51877 1 352 . 1 . 1 95 95 LEU H H 1 7.29 0.02 . 1 . . . . . 95 LEU H . 51877 1 353 . 1 . 1 95 95 LEU CA C 13 55.2 0.3 . 1 . . . . . 95 LEU CA . 51877 1 354 . 1 . 1 95 95 LEU CB C 13 42.7 0.3 . 1 . . . . . 95 LEU CB . 51877 1 355 . 1 . 1 95 95 LEU N N 15 121.9 0.3 . 1 . . . . . 95 LEU N . 51877 1 356 . 1 . 1 96 96 ASP H H 1 8.10 0.02 . 1 . . . . . 96 ASP H . 51877 1 357 . 1 . 1 96 96 ASP CA C 13 52.0 0.3 . 1 . . . . . 96 ASP CA . 51877 1 358 . 1 . 1 96 96 ASP CB C 13 39.3 0.3 . 1 . . . . . 96 ASP CB . 51877 1 359 . 1 . 1 96 96 ASP N N 15 122.0 0.3 . 1 . . . . . 96 ASP N . 51877 1 360 . 1 . 1 97 97 ALA H H 1 8.06 0.02 . 1 . . . . . 97 ALA H . 51877 1 361 . 1 . 1 97 97 ALA CA C 13 54.8 0.3 . 1 . . . . . 97 ALA CA . 51877 1 362 . 1 . 1 97 97 ALA CB C 13 16.7 0.3 . 1 . . . . . 97 ALA CB . 51877 1 363 . 1 . 1 97 97 ALA N N 15 129.3 0.3 . 1 . . . . . 97 ALA N . 51877 1 364 . 1 . 1 98 98 ASP H H 1 7.88 0.02 . 1 . . . . . 98 ASP H . 51877 1 365 . 1 . 1 98 98 ASP CA C 13 56.7 0.3 . 1 . . . . . 98 ASP CA . 51877 1 366 . 1 . 1 98 98 ASP CB C 13 40.0 0.3 . 1 . . . . . 98 ASP CB . 51877 1 367 . 1 . 1 98 98 ASP N N 15 117.9 0.3 . 1 . . . . . 98 ASP N . 51877 1 368 . 1 . 1 99 99 ALA H H 1 7.57 0.02 . 1 . . . . . 99 ALA H . 51877 1 369 . 1 . 1 99 99 ALA CA C 13 53.8 0.3 . 1 . . . . . 99 ALA CA . 51877 1 370 . 1 . 1 99 99 ALA CB C 13 17.3 0.3 . 1 . . . . . 99 ALA CB . 51877 1 371 . 1 . 1 99 99 ALA N N 15 123.4 0.3 . 1 . . . . . 99 ALA N . 51877 1 372 . 1 . 1 100 100 PHE H H 1 8.35 0.02 . 1 . . . . . 100 PHE H . 51877 1 373 . 1 . 1 100 100 PHE CA C 13 60.3 0.3 . 1 . . . . . 100 PHE CA . 51877 1 374 . 1 . 1 100 100 PHE CB C 13 38.7 0.3 . 1 . . . . . 100 PHE CB . 51877 1 375 . 1 . 1 100 100 PHE N N 15 120.9 0.3 . 1 . . . . . 100 PHE N . 51877 1 376 . 1 . 1 101 101 GLN H H 1 8.43 0.02 . 1 . . . . . 101 GLN H . 51877 1 377 . 1 . 1 101 101 GLN CA C 13 59.7 0.3 . 1 . . . . . 101 GLN CA . 51877 1 378 . 1 . 1 101 101 GLN CB C 13 27.3 0.3 . 1 . . . . . 101 GLN CB . 51877 1 379 . 1 . 1 101 101 GLN N N 15 118.0 0.3 . 1 . . . . . 101 GLN N . 51877 1 380 . 1 . 1 102 102 ARG H H 1 7.53 0.02 . 1 . . . . . 102 ARG H . 51877 1 381 . 1 . 1 102 102 ARG CA C 13 59.0 0.3 . 1 . . . . . 102 ARG CA . 51877 1 382 . 1 . 1 102 102 ARG CB C 13 28.8 0.3 . 1 . . . . . 102 ARG CB . 51877 1 383 . 1 . 1 102 102 ARG N N 15 118.1 0.3 . 1 . . . . . 102 ARG N . 51877 1 384 . 1 . 1 103 103 VAL H H 1 7.71 0.02 . 1 . . . . . 103 VAL H . 51877 1 385 . 1 . 1 103 103 VAL CA C 13 65.2 0.3 . 1 . . . . . 103 VAL CA . 51877 1 386 . 1 . 1 103 103 VAL CB C 13 29.8 0.3 . 1 . . . . . 103 VAL CB . 51877 1 387 . 1 . 1 103 103 VAL N N 15 119.9 0.3 . 1 . . . . . 103 VAL N . 51877 1 388 . 1 . 1 104 104 LEU H H 1 8.09 0.02 . 1 . . . . . 104 LEU H . 51877 1 389 . 1 . 1 104 104 LEU CA C 13 57.3 0.3 . 1 . . . . . 104 LEU CA . 51877 1 390 . 1 . 1 104 104 LEU CB C 13 40.7 0.3 . 1 . . . . . 104 LEU CB . 51877 1 391 . 1 . 1 104 104 LEU N N 15 122.2 0.3 . 1 . . . . . 104 LEU N . 51877 1 392 . 1 . 1 105 105 GLU H H 1 8.42 0.02 . 1 . . . . . 105 GLU H . 51877 1 393 . 1 . 1 105 105 GLU CA C 13 59.2 0.3 . 1 . . . . . 105 GLU CA . 51877 1 394 . 1 . 1 105 105 GLU CB C 13 28.2 0.3 . 1 . . . . . 105 GLU CB . 51877 1 395 . 1 . 1 105 105 GLU N N 15 119.0 0.3 . 1 . . . . . 105 GLU N . 51877 1 396 . 1 . 1 106 106 GLU H H 1 7.87 0.02 . 1 . . . . . 106 GLU H . 51877 1 397 . 1 . 1 106 106 GLU CA C 13 58.7 0.3 . 1 . . . . . 106 GLU CA . 51877 1 398 . 1 . 1 106 106 GLU CB C 13 28.3 0.3 . 1 . . . . . 106 GLU CB . 51877 1 399 . 1 . 1 106 106 GLU N N 15 122.4 0.3 . 1 . . . . . 106 GLU N . 51877 1 400 . 1 . 1 107 107 LEU H H 1 8.14 0.02 . 1 . . . . . 107 LEU H . 51877 1 401 . 1 . 1 107 107 LEU CA C 13 57.7 0.3 . 1 . . . . . 107 LEU CA . 51877 1 402 . 1 . 1 107 107 LEU CB C 13 40.2 0.3 . 1 . . . . . 107 LEU CB . 51877 1 403 . 1 . 1 107 107 LEU N N 15 121.5 0.3 . 1 . . . . . 107 LEU N . 51877 1 404 . 1 . 1 108 108 LEU H H 1 8.67 0.02 . 1 . . . . . 108 LEU H . 51877 1 405 . 1 . 1 108 108 LEU CA C 13 57.8 0.3 . 1 . . . . . 108 LEU CA . 51877 1 406 . 1 . 1 108 108 LEU CB C 13 40.2 0.3 . 1 . . . . . 108 LEU CB . 51877 1 407 . 1 . 1 108 108 LEU N N 15 122.8 0.3 . 1 . . . . . 108 LEU N . 51877 1 408 . 1 . 1 109 109 SER H H 1 8.17 0.02 . 1 . . . . . 109 SER H . 51877 1 409 . 1 . 1 109 109 SER CA C 13 61.7 0.3 . 1 . . . . . 109 SER CA . 51877 1 410 . 1 . 1 109 109 SER N N 15 117.3 0.3 . 1 . . . . . 109 SER N . 51877 1 411 . 1 . 1 110 110 GLU H H 1 8.18 0.02 . 1 . . . . . 110 GLU H . 51877 1 412 . 1 . 1 110 110 GLU CA C 13 60.3 0.3 . 1 . . . . . 110 GLU CA . 51877 1 413 . 1 . 1 110 110 GLU CB C 13 29.7 0.3 . 1 . . . . . 110 GLU CB . 51877 1 414 . 1 . 1 110 110 GLU N N 15 120.7 0.3 . 1 . . . . . 110 GLU N . 51877 1 415 . 1 . 1 111 111 SER H H 1 8.48 0.02 . 1 . . . . . 111 SER H . 51877 1 416 . 1 . 1 111 111 SER CA C 13 62.0 0.3 . 1 . . . . . 111 SER CA . 51877 1 417 . 1 . 1 111 111 SER N N 15 116.0 0.3 . 1 . . . . . 111 SER N . 51877 1 418 . 1 . 1 112 112 THR H H 1 8.20 0.02 . 1 . . . . . 112 THR H . 51877 1 419 . 1 . 1 112 112 THR CA C 13 65.7 0.3 . 1 . . . . . 112 THR CA . 51877 1 420 . 1 . 1 112 112 THR CB C 13 67.8 0.3 . 1 . . . . . 112 THR CB . 51877 1 421 . 1 . 1 112 112 THR N N 15 119.9 0.3 . 1 . . . . . 112 THR N . 51877 1 422 . 1 . 1 113 113 GLU H H 1 8.09 0.02 . 1 . . . . . 113 GLU H . 51877 1 423 . 1 . 1 113 113 GLU CA C 13 57.8 0.3 . 1 . . . . . 113 GLU CA . 51877 1 424 . 1 . 1 113 113 GLU CB C 13 27.3 0.3 . 1 . . . . . 113 GLU CB . 51877 1 425 . 1 . 1 113 113 GLU N N 15 122.4 0.3 . 1 . . . . . 113 GLU N . 51877 1 426 . 1 . 1 114 114 LEU H H 1 8.92 0.02 . 1 . . . . . 114 LEU H . 51877 1 427 . 1 . 1 114 114 LEU CA C 13 57.8 0.3 . 1 . . . . . 114 LEU CA . 51877 1 428 . 1 . 1 114 114 LEU CB C 13 40.2 0.3 . 1 . . . . . 114 LEU CB . 51877 1 429 . 1 . 1 114 114 LEU N N 15 124.7 0.3 . 1 . . . . . 114 LEU N . 51877 1 430 . 1 . 1 115 115 ASP H H 1 7.80 0.02 . 1 . . . . . 115 ASP H . 51877 1 431 . 1 . 1 115 115 ASP CA C 13 57.2 0.3 . 1 . . . . . 115 ASP CA . 51877 1 432 . 1 . 1 115 115 ASP CB C 13 40.3 0.3 . 1 . . . . . 115 ASP CB . 51877 1 433 . 1 . 1 115 115 ASP N N 15 121.7 0.3 . 1 . . . . . 115 ASP N . 51877 1 434 . 1 . 1 116 116 ASN H H 1 7.98 0.02 . 1 . . . . . 116 ASN H . 51877 1 435 . 1 . 1 116 116 ASN CA C 13 55.8 0.3 . 1 . . . . . 116 ASN CA . 51877 1 436 . 1 . 1 116 116 ASN CB C 13 36.8 0.3 . 1 . . . . . 116 ASN CB . 51877 1 437 . 1 . 1 116 116 ASN N N 15 119.8 0.3 . 1 . . . . . 116 ASN N . 51877 1 438 . 1 . 1 117 117 PHE H H 1 9.16 0.02 . 1 . . . . . 117 PHE H . 51877 1 439 . 1 . 1 117 117 PHE CA C 13 61.7 0.3 . 1 . . . . . 117 PHE CA . 51877 1 440 . 1 . 1 117 117 PHE CB C 13 39.3 0.3 . 1 . . . . . 117 PHE CB . 51877 1 441 . 1 . 1 117 117 PHE N N 15 124.0 0.3 . 1 . . . . . 117 PHE N . 51877 1 442 . 1 . 1 118 118 LYS H H 1 9.00 0.02 . 1 . . . . . 118 LYS H . 51877 1 443 . 1 . 1 118 118 LYS CA C 13 59.2 0.3 . 1 . . . . . 118 LYS CA . 51877 1 444 . 1 . 1 118 118 LYS CB C 13 31.3 0.3 . 1 . . . . . 118 LYS CB . 51877 1 445 . 1 . 1 118 118 LYS N N 15 123.7 0.3 . 1 . . . . . 118 LYS N . 51877 1 446 . 1 . 1 119 119 ARG H H 1 7.83 0.02 . 1 . . . . . 119 ARG H . 51877 1 447 . 1 . 1 119 119 ARG CA C 13 59.2 0.3 . 1 . . . . . 119 ARG CA . 51877 1 448 . 1 . 1 119 119 ARG CB C 13 29.7 0.3 . 1 . . . . . 119 ARG CB . 51877 1 449 . 1 . 1 119 119 ARG N N 15 120.6 0.3 . 1 . . . . . 119 ARG N . 51877 1 450 . 1 . 1 120 120 LEU H H 1 8.71 0.02 . 1 . . . . . 120 LEU H . 51877 1 451 . 1 . 1 120 120 LEU CA C 13 57.8 0.3 . 1 . . . . . 120 LEU CA . 51877 1 452 . 1 . 1 120 120 LEU CB C 13 41.8 0.3 . 1 . . . . . 120 LEU CB . 51877 1 453 . 1 . 1 120 120 LEU N N 15 121.9 0.3 . 1 . . . . . 120 LEU N . 51877 1 454 . 1 . 1 121 121 ASN H H 1 7.82 0.02 . 1 . . . . . 121 ASN H . 51877 1 455 . 1 . 1 121 121 ASN CA C 13 57.2 0.3 . 1 . . . . . 121 ASN CA . 51877 1 456 . 1 . 1 121 121 ASN CB C 13 38.7 0.3 . 1 . . . . . 121 ASN CB . 51877 1 457 . 1 . 1 121 121 ASN N N 15 113.7 0.3 . 1 . . . . . 121 ASN N . 51877 1 458 . 1 . 1 122 122 PHE H H 1 8.10 0.02 . 1 . . . . . 122 PHE H . 51877 1 459 . 1 . 1 122 122 PHE CA C 13 62.3 0.3 . 1 . . . . . 122 PHE CA . 51877 1 460 . 1 . 1 122 122 PHE CB C 13 37.6 0.3 . 1 . . . . . 122 PHE CB . 51877 1 461 . 1 . 1 122 122 PHE N N 15 120.0 0.3 . 1 . . . . . 122 PHE N . 51877 1 462 . 1 . 1 123 123 THR H H 1 7.96 0.02 . 1 . . . . . 123 THR H . 51877 1 463 . 1 . 1 123 123 THR CA C 13 66.3 0.3 . 1 . . . . . 123 THR CA . 51877 1 464 . 1 . 1 123 123 THR CB C 13 67.7 0.3 . 1 . . . . . 123 THR CB . 51877 1 465 . 1 . 1 123 123 THR N N 15 115.7 0.3 . 1 . . . . . 123 THR N . 51877 1 466 . 1 . 1 124 124 GLY H H 1 7.78 0.02 . 1 . . . . . 124 GLY H . 51877 1 467 . 1 . 1 124 124 GLY CA C 13 47.5 0.3 . 1 . . . . . 124 GLY CA . 51877 1 468 . 1 . 1 124 124 GLY N N 15 107.0 0.3 . 1 . . . . . 124 GLY N . 51877 1 469 . 1 . 1 125 125 PHE H H 1 8.56 0.02 . 1 . . . . . 125 PHE H . 51877 1 470 . 1 . 1 125 125 PHE CA C 13 62.7 0.3 . 1 . . . . . 125 PHE CA . 51877 1 471 . 1 . 1 125 125 PHE CB C 13 38.7 0.3 . 1 . . . . . 125 PHE CB . 51877 1 472 . 1 . 1 125 125 PHE N N 15 120.7 0.3 . 1 . . . . . 125 PHE N . 51877 1 473 . 1 . 1 126 126 ALA H H 1 8.86 0.02 . 1 . . . . . 126 ALA H . 51877 1 474 . 1 . 1 126 126 ALA CA C 13 54.7 0.3 . 1 . . . . . 126 ALA CA . 51877 1 475 . 1 . 1 126 126 ALA CB C 13 16.0 0.3 . 1 . . . . . 126 ALA CB . 51877 1 476 . 1 . 1 126 126 ALA N N 15 122.8 0.3 . 1 . . . . . 126 ALA N . 51877 1 477 . 1 . 1 127 127 LYS H H 1 7.82 0.02 . 1 . . . . . 127 LYS H . 51877 1 478 . 1 . 1 127 127 LYS CA C 13 59.2 0.3 . 1 . . . . . 127 LYS CA . 51877 1 479 . 1 . 1 127 127 LYS CB C 13 31.7 0.3 . 1 . . . . . 127 LYS CB . 51877 1 480 . 1 . 1 127 127 LYS N N 15 118.6 0.3 . 1 . . . . . 127 LYS N . 51877 1 481 . 1 . 1 128 128 ILE H H 1 7.91 0.02 . 1 . . . . . 128 ILE H . 51877 1 482 . 1 . 1 128 128 ILE CA C 13 61.2 0.3 . 1 . . . . . 128 ILE CA . 51877 1 483 . 1 . 1 128 128 ILE CB C 13 34.8 0.3 . 1 . . . . . 128 ILE CB . 51877 1 484 . 1 . 1 128 128 ILE N N 15 121.8 0.3 . 1 . . . . . 128 ILE N . 51877 1 485 . 1 . 1 129 129 VAL H H 1 8.62 0.02 . 1 . . . . . 129 VAL H . 51877 1 486 . 1 . 1 129 129 VAL CA C 13 65.7 0.3 . 1 . . . . . 129 VAL CA . 51877 1 487 . 1 . 1 129 129 VAL CB C 13 30.2 0.3 . 1 . . . . . 129 VAL CB . 51877 1 488 . 1 . 1 129 129 VAL N N 15 120.8 0.3 . 1 . . . . . 129 VAL N . 51877 1 489 . 1 . 1 130 130 LYS H H 1 7.71 0.02 . 1 . . . . . 130 LYS H . 51877 1 490 . 1 . 1 130 130 LYS CA C 13 58.7 0.3 . 1 . . . . . 130 LYS CA . 51877 1 491 . 1 . 1 130 130 LYS CB C 13 30.8 0.3 . 1 . . . . . 130 LYS CB . 51877 1 492 . 1 . 1 130 130 LYS N N 15 118.6 0.3 . 1 . . . . . 130 LYS N . 51877 1 493 . 1 . 1 131 131 LYS H H 1 7.90 0.02 . 1 . . . . . 131 LYS H . 51877 1 494 . 1 . 1 131 131 LYS CA C 13 58.7 0.3 . 1 . . . . . 131 LYS CA . 51877 1 495 . 1 . 1 131 131 LYS CB C 13 31.3 0.3 . 1 . . . . . 131 LYS CB . 51877 1 496 . 1 . 1 131 131 LYS N N 15 119.7 0.3 . 1 . . . . . 131 LYS N . 51877 1 497 . 1 . 1 132 132 HIS H H 1 8.28 0.02 . 1 . . . . . 132 HIS H . 51877 1 498 . 1 . 1 132 132 HIS CA C 13 59.8 0.3 . 1 . . . . . 132 HIS CA . 51877 1 499 . 1 . 1 132 132 HIS CB C 13 27.3 0.3 . 1 . . . . . 132 HIS CB . 51877 1 500 . 1 . 1 132 132 HIS N N 15 116.7 0.3 . 1 . . . . . 132 HIS N . 51877 1 501 . 1 . 1 133 133 ASP H H 1 8.38 0.02 . 1 . . . . . 133 ASP H . 51877 1 502 . 1 . 1 133 133 ASP CA C 13 55.2 0.3 . 1 . . . . . 133 ASP CA . 51877 1 503 . 1 . 1 133 133 ASP CB C 13 38.2 0.3 . 1 . . . . . 133 ASP CB . 51877 1 504 . 1 . 1 133 133 ASP N N 15 118.0 0.3 . 1 . . . . . 133 ASP N . 51877 1 505 . 1 . 1 134 134 LYS H H 1 7.70 0.02 . 1 . . . . . 134 LYS H . 51877 1 506 . 1 . 1 134 134 LYS CA C 13 57.2 0.3 . 1 . . . . . 134 LYS CA . 51877 1 507 . 1 . 1 134 134 LYS CB C 13 31.5 0.3 . 1 . . . . . 134 LYS CB . 51877 1 508 . 1 . 1 134 134 LYS N N 15 118.8 0.3 . 1 . . . . . 134 LYS N . 51877 1 509 . 1 . 1 135 135 LEU H H 1 7.50 0.02 . 1 . . . . . 135 LEU H . 51877 1 510 . 1 . 1 135 135 LEU CA C 13 56.2 0.3 . 1 . . . . . 135 LEU CA . 51877 1 511 . 1 . 1 135 135 LEU CB C 13 40.2 0.3 . 1 . . . . . 135 LEU CB . 51877 1 512 . 1 . 1 135 135 LEU N N 15 119.8 0.3 . 1 . . . . . 135 LEU N . 51877 1 513 . 1 . 1 136 136 TYR H H 1 7.28 0.02 . 1 . . . . . 136 TYR H . 51877 1 514 . 1 . 1 136 136 TYR CA C 13 53.8 0.3 . 1 . . . . . 136 TYR CA . 51877 1 515 . 1 . 1 136 136 TYR CB C 13 36.2 0.3 . 1 . . . . . 136 TYR CB . 51877 1 516 . 1 . 1 136 136 TYR N N 15 115.7 0.3 . 1 . . . . . 136 TYR N . 51877 1 517 . 1 . 1 137 137 PRO CA C 13 63.7 0.3 . 1 . . . . . 137 PRO CA . 51877 1 518 . 1 . 1 138 138 LYS H H 1 8.07 0.02 . 1 . . . . . 138 LYS H . 51877 1 519 . 1 . 1 138 138 LYS CA C 13 56.7 0.3 . 1 . . . . . 138 LYS CA . 51877 1 520 . 1 . 1 138 138 LYS CB C 13 30.8 0.3 . 1 . . . . . 138 LYS CB . 51877 1 521 . 1 . 1 138 138 LYS N N 15 118.0 0.3 . 1 . . . . . 138 LYS N . 51877 1 522 . 1 . 1 139 139 TYR H H 1 7.41 0.02 . 1 . . . . . 139 TYR H . 51877 1 523 . 1 . 1 139 139 TYR CA C 13 56.7 0.3 . 1 . . . . . 139 TYR CA . 51877 1 524 . 1 . 1 139 139 TYR CB C 13 37.3 0.3 . 1 . . . . . 139 TYR CB . 51877 1 525 . 1 . 1 139 139 TYR N N 15 120.0 0.3 . 1 . . . . . 139 TYR N . 51877 1 526 . 1 . 1 140 140 PRO CB C 13 30.8 0.3 . 1 . . . . . 140 PRO CB . 51877 1 527 . 1 . 1 141 141 SER H H 1 8.29 0.02 . 1 . . . . . 141 SER H . 51877 1 528 . 1 . 1 141 141 SER CA C 13 58.7 0.3 . 1 . . . . . 141 SER CA . 51877 1 529 . 1 . 1 141 141 SER CB C 13 62.7 0.3 . 1 . . . . . 141 SER CB . 51877 1 530 . 1 . 1 141 141 SER N N 15 116.3 0.3 . 1 . . . . . 141 SER N . 51877 1 531 . 1 . 1 142 142 VAL H H 1 8.41 0.02 . 1 . . . . . 142 VAL H . 51877 1 532 . 1 . 1 142 142 VAL CA C 13 61.2 0.3 . 1 . . . . . 142 VAL CA . 51877 1 533 . 1 . 1 142 142 VAL CB C 13 29.3 0.3 . 1 . . . . . 142 VAL CB . 51877 1 534 . 1 . 1 142 142 VAL N N 15 121.4 0.3 . 1 . . . . . 142 VAL N . 51877 1 535 . 1 . 1 143 143 LYS H H 1 8.89 0.02 . 1 . . . . . 143 LYS H . 51877 1 536 . 1 . 1 143 143 LYS CA C 13 59.8 0.3 . 1 . . . . . 143 LYS CA . 51877 1 537 . 1 . 1 143 143 LYS CB C 13 30.8 0.3 . 1 . . . . . 143 LYS CB . 51877 1 538 . 1 . 1 143 143 LYS N N 15 124.7 0.3 . 1 . . . . . 143 LYS N . 51877 1 539 . 1 . 1 144 144 SER H H 1 8.03 0.02 . 1 . . . . . 144 SER H . 51877 1 540 . 1 . 1 144 144 SER CA C 13 60.3 0.3 . 1 . . . . . 144 SER CA . 51877 1 541 . 1 . 1 144 144 SER CB C 13 61.2 0.3 . 1 . . . . . 144 SER CB . 51877 1 542 . 1 . 1 144 144 SER N N 15 113.4 0.3 . 1 . . . . . 144 SER N . 51877 1 543 . 1 . 1 145 145 LEU H H 1 7.20 0.02 . 1 . . . . . 145 LEU H . 51877 1 544 . 1 . 1 145 145 LEU CA C 13 57.8 0.3 . 1 . . . . . 145 LEU CA . 51877 1 545 . 1 . 1 145 145 LEU CB C 13 39.8 0.3 . 1 . . . . . 145 LEU CB . 51877 1 546 . 1 . 1 145 145 LEU N N 15 121.8 0.3 . 1 . . . . . 145 LEU N . 51877 1 547 . 1 . 1 146 146 LEU H H 1 6.76 0.02 . 1 . . . . . 146 LEU H . 51877 1 548 . 1 . 1 146 146 LEU CA C 13 56.3 0.3 . 1 . . . . . 146 LEU CA . 51877 1 549 . 1 . 1 146 146 LEU CB C 13 41.3 0.3 . 1 . . . . . 146 LEU CB . 51877 1 550 . 1 . 1 146 146 LEU N N 15 117.9 0.3 . 1 . . . . . 146 LEU N . 51877 1 551 . 1 . 1 147 147 GLU H H 1 7.96 0.02 . 1 . . . . . 147 GLU H . 51877 1 552 . 1 . 1 147 147 GLU CA C 13 59.2 0.3 . 1 . . . . . 147 GLU CA . 51877 1 553 . 1 . 1 147 147 GLU CB C 13 29.0 0.3 . 1 . . . . . 147 GLU CB . 51877 1 554 . 1 . 1 147 147 GLU N N 15 118.2 0.3 . 1 . . . . . 147 GLU N . 51877 1 555 . 1 . 1 148 148 VAL H H 1 7.70 0.02 . 1 . . . . . 148 VAL H . 51877 1 556 . 1 . 1 148 148 VAL CA C 13 65.2 0.3 . 1 . . . . . 148 VAL CA . 51877 1 557 . 1 . 1 148 148 VAL CB C 13 30.7 0.3 . 1 . . . . . 148 VAL CB . 51877 1 558 . 1 . 1 148 148 VAL N N 15 115.8 0.3 . 1 . . . . . 148 VAL N . 51877 1 559 . 1 . 1 149 149 ARG H H 1 6.81 0.02 . 1 . . . . . 149 ARG H . 51877 1 560 . 1 . 1 149 149 ARG CA C 13 56.3 0.3 . 1 . . . . . 149 ARG CA . 51877 1 561 . 1 . 1 149 149 ARG CB C 13 27.3 0.3 . 1 . . . . . 149 ARG CB . 51877 1 562 . 1 . 1 149 149 ARG N N 15 118.7 0.3 . 1 . . . . . 149 ARG N . 51877 1 563 . 1 . 1 150 150 LEU H H 1 7.46 0.02 . 1 . . . . . 150 LEU H . 51877 1 564 . 1 . 1 150 150 LEU CA C 13 56.3 0.3 . 1 . . . . . 150 LEU CA . 51877 1 565 . 1 . 1 150 150 LEU CB C 13 39.8 0.3 . 1 . . . . . 150 LEU CB . 51877 1 566 . 1 . 1 150 150 LEU N N 15 117.9 0.3 . 1 . . . . . 150 LEU N . 51877 1 567 . 1 . 1 151 151 LYS H H 1 7.32 0.02 . 1 . . . . . 151 LYS H . 51877 1 568 . 1 . 1 151 151 LYS CA C 13 57.2 0.3 . 1 . . . . . 151 LYS CA . 51877 1 569 . 1 . 1 151 151 LYS CB C 13 31.3 0.3 . 1 . . . . . 151 LYS CB . 51877 1 570 . 1 . 1 151 151 LYS N N 15 117.3 0.3 . 1 . . . . . 151 LYS N . 51877 1 571 . 1 . 1 152 152 GLU H H 1 7.14 0.02 . 1 . . . . . 152 GLU H . 51877 1 572 . 1 . 1 152 152 GLU CA C 13 55.8 0.3 . 1 . . . . . 152 GLU CA . 51877 1 573 . 1 . 1 152 152 GLU CB C 13 28.8 0.3 . 1 . . . . . 152 GLU CB . 51877 1 574 . 1 . 1 152 152 GLU N N 15 116.8 0.3 . 1 . . . . . 152 GLU N . 51877 1 575 . 1 . 1 153 153 LEU H H 1 7.19 0.02 . 1 . . . . . 153 LEU H . 51877 1 576 . 1 . 1 153 153 LEU CA C 13 52.2 0.3 . 1 . . . . . 153 LEU CA . 51877 1 577 . 1 . 1 153 153 LEU CB C 13 40.2 0.3 . 1 . . . . . 153 LEU CB . 51877 1 578 . 1 . 1 153 153 LEU N N 15 121.4 0.3 . 1 . . . . . 153 LEU N . 51877 1 579 . 1 . 1 157 157 SER H H 1 7.92 0.02 . 1 . . . . . 157 SER H . 51877 1 580 . 1 . 1 157 157 SER N N 15 116.4 0.3 . 1 . . . . . 157 SER N . 51877 1 581 . 1 . 1 158 158 GLU H H 1 8.21 0.02 . 1 . . . . . 158 GLU H . 51877 1 582 . 1 . 1 158 158 GLU CA C 13 56.2 0.3 . 1 . . . . . 158 GLU CA . 51877 1 583 . 1 . 1 158 158 GLU CB C 13 28.8 0.3 . 1 . . . . . 158 GLU CB . 51877 1 584 . 1 . 1 158 158 GLU N N 15 122.3 0.3 . 1 . . . . . 158 GLU N . 51877 1 585 . 1 . 1 159 159 GLU H H 1 8.25 0.02 . 1 . . . . . 159 GLU H . 51877 1 586 . 1 . 1 159 159 GLU CA C 13 56.7 0.3 . 1 . . . . . 159 GLU CA . 51877 1 587 . 1 . 1 159 159 GLU CB C 13 28.8 0.3 . 1 . . . . . 159 GLU CB . 51877 1 588 . 1 . 1 159 159 GLU N N 15 120.5 0.3 . 1 . . . . . 159 GLU N . 51877 1 589 . 1 . 1 160 160 TYR H H 1 7.63 0.02 . 1 . . . . . 160 TYR H . 51877 1 590 . 1 . 1 160 160 TYR CA C 13 56.3 0.3 . 1 . . . . . 160 TYR CA . 51877 1 591 . 1 . 1 160 160 TYR CB C 13 38.2 0.3 . 1 . . . . . 160 TYR CB . 51877 1 592 . 1 . 1 160 160 TYR N N 15 119.3 0.3 . 1 . . . . . 160 TYR N . 51877 1 593 . 1 . 1 165 165 TYR H H 1 7.81 0.02 . 1 . . . . . 165 TYR H . 51877 1 594 . 1 . 1 165 165 TYR CA C 13 57.3 0.3 . 1 . . . . . 165 TYR CA . 51877 1 595 . 1 . 1 165 165 TYR CB C 13 37.8 0.3 . 1 . . . . . 165 TYR CB . 51877 1 596 . 1 . 1 165 165 TYR N N 15 120.0 0.3 . 1 . . . . . 165 TYR N . 51877 1 597 . 1 . 1 166 166 ARG H H 1 7.74 0.02 . 1 . . . . . 166 ARG H . 51877 1 598 . 1 . 1 166 166 ARG CA C 13 58.7 0.3 . 1 . . . . . 166 ARG CA . 51877 1 599 . 1 . 1 166 166 ARG CB C 13 30.8 0.3 . 1 . . . . . 166 ARG CB . 51877 1 600 . 1 . 1 166 166 ARG N N 15 119.9 0.3 . 1 . . . . . 166 ARG N . 51877 1 601 . 1 . 1 167 167 ILE H H 1 8.23 0.02 . 1 . . . . . 167 ILE H . 51877 1 602 . 1 . 1 167 167 ILE CA C 13 65.7 0.3 . 1 . . . . . 167 ILE CA . 51877 1 603 . 1 . 1 167 167 ILE CB C 13 37.3 0.3 . 1 . . . . . 167 ILE CB . 51877 1 604 . 1 . 1 167 167 ILE N N 15 121.1 0.3 . 1 . . . . . 167 ILE N . 51877 1 605 . 1 . 1 168 168 SER H H 1 8.21 0.02 . 1 . . . . . 168 SER H . 51877 1 606 . 1 . 1 168 168 SER CA C 13 61.7 0.3 . 1 . . . . . 168 SER CA . 51877 1 607 . 1 . 1 168 168 SER CB C 13 63.2 0.3 . 1 . . . . . 168 SER CB . 51877 1 608 . 1 . 1 168 168 SER N N 15 116.3 0.3 . 1 . . . . . 168 SER N . 51877 1 609 . 1 . 1 169 169 PHE H H 1 8.00 0.02 . 1 . . . . . 169 PHE H . 51877 1 610 . 1 . 1 169 169 PHE CA C 13 61.0 0.3 . 1 . . . . . 169 PHE CA . 51877 1 611 . 1 . 1 169 169 PHE CB C 13 37.8 0.3 . 1 . . . . . 169 PHE CB . 51877 1 612 . 1 . 1 169 169 PHE N N 15 123.5 0.3 . 1 . . . . . 169 PHE N . 51877 1 613 . 1 . 1 170 170 LEU H H 1 7.66 0.02 . 1 . . . . . 170 LEU H . 51877 1 614 . 1 . 1 170 170 LEU CA C 13 57.2 0.3 . 1 . . . . . 170 LEU CA . 51877 1 615 . 1 . 1 170 170 LEU CB C 13 41.3 0.3 . 1 . . . . . 170 LEU CB . 51877 1 616 . 1 . 1 170 170 LEU N N 15 120.0 0.3 . 1 . . . . . 170 LEU N . 51877 1 617 . 1 . 1 171 171 TYR H H 1 8.72 0.02 . 1 . . . . . 171 TYR H . 51877 1 618 . 1 . 1 171 171 TYR N N 15 120.4 0.3 . 1 . . . . . 171 TYR N . 51877 1 619 . 1 . 1 172 172 ASN H H 1 8.06 0.02 . 1 . . . . . 172 ASN H . 51877 1 620 . 1 . 1 172 172 ASN CA C 13 56.3 0.3 . 1 . . . . . 172 ASN CA . 51877 1 621 . 1 . 1 172 172 ASN CB C 13 37.3 0.3 . 1 . . . . . 172 ASN CB . 51877 1 622 . 1 . 1 172 172 ASN N N 15 118.0 0.3 . 1 . . . . . 172 ASN N . 51877 1 623 . 1 . 1 173 173 ILE H H 1 7.50 0.02 . 1 . . . . . 173 ILE H . 51877 1 624 . 1 . 1 173 173 ILE CA C 13 64.5 0.3 . 1 . . . . . 173 ILE CA . 51877 1 625 . 1 . 1 173 173 ILE CB C 13 36.7 0.3 . 1 . . . . . 173 ILE CB . 51877 1 626 . 1 . 1 173 173 ILE N N 15 122.4 0.3 . 1 . . . . . 173 ILE N . 51877 1 627 . 1 . 1 174 174 LEU H H 1 7.74 0.02 . 1 . . . . . 174 LEU H . 51877 1 628 . 1 . 1 174 174 LEU CA C 13 57.8 0.3 . 1 . . . . . 174 LEU CA . 51877 1 629 . 1 . 1 174 174 LEU CB C 13 40.3 0.3 . 1 . . . . . 174 LEU CB . 51877 1 630 . 1 . 1 174 174 LEU N N 15 122.4 0.3 . 1 . . . . . 174 LEU N . 51877 1 631 . 1 . 1 175 175 ARG H H 1 8.46 0.02 . 1 . . . . . 175 ARG H . 51877 1 632 . 1 . 1 175 175 ARG CA C 13 58.3 0.3 . 1 . . . . . 175 ARG CA . 51877 1 633 . 1 . 1 175 175 ARG CB C 13 28.2 0.3 . 1 . . . . . 175 ARG CB . 51877 1 634 . 1 . 1 175 175 ARG N N 15 118.0 0.3 . 1 . . . . . 175 ARG N . 51877 1 635 . 1 . 1 176 176 SER H H 1 7.84 0.02 . 1 . . . . . 176 SER H . 51877 1 636 . 1 . 1 176 176 SER CA C 13 59.8 0.3 . 1 . . . . . 176 SER CA . 51877 1 637 . 1 . 1 176 176 SER CB C 13 62.7 0.3 . 1 . . . . . 176 SER CB . 51877 1 638 . 1 . 1 176 176 SER N N 15 113.1 0.3 . 1 . . . . . 176 SER N . 51877 1 639 . 1 . 1 177 177 ASN H H 1 7.42 0.02 . 1 . . . . . 177 ASN H . 51877 1 640 . 1 . 1 177 177 ASN CA C 13 54.3 0.3 . 1 . . . . . 177 ASN CA . 51877 1 641 . 1 . 1 177 177 ASN CB C 13 40.7 0.3 . 1 . . . . . 177 ASN CB . 51877 1 642 . 1 . 1 177 177 ASN N N 15 117.0 0.3 . 1 . . . . . 177 ASN N . 51877 1 643 . 1 . 1 178 178 PHE H H 1 8.01 0.02 . 1 . . . . . 178 PHE H . 51877 1 644 . 1 . 1 178 178 PHE CA C 13 56.7 0.3 . 1 . . . . . 178 PHE CA . 51877 1 645 . 1 . 1 178 178 PHE CB C 13 39.3 0.3 . 1 . . . . . 178 PHE CB . 51877 1 646 . 1 . 1 178 178 PHE N N 15 117.5 0.3 . 1 . . . . . 178 PHE N . 51877 1 647 . 1 . 1 179 179 ASN H H 1 8.29 0.02 . 1 . . . . . 179 ASN H . 51877 1 648 . 1 . 1 179 179 ASN CA C 13 52.7 0.3 . 1 . . . . . 179 ASN CA . 51877 1 649 . 1 . 1 179 179 ASN CB C 13 37.2 0.3 . 1 . . . . . 179 ASN CB . 51877 1 650 . 1 . 1 179 179 ASN N N 15 119.1 0.3 . 1 . . . . . 179 ASN N . 51877 1 651 . 1 . 1 180 180 THR H H 1 7.49 0.02 . 1 . . . . . 180 THR H . 51877 1 652 . 1 . 1 180 180 THR CA C 13 61.5 0.3 . 1 . . . . . 180 THR CA . 51877 1 653 . 1 . 1 180 180 THR CB C 13 69.2 0.3 . 1 . . . . . 180 THR CB . 51877 1 654 . 1 . 1 180 180 THR N N 15 115.0 0.3 . 1 . . . . . 180 THR N . 51877 1 655 . 1 . 1 181 181 ALA H H 1 8.32 0.02 . 1 . . . . . 181 ALA H . 51877 1 656 . 1 . 1 181 181 ALA CA C 13 51.2 0.3 . 1 . . . . . 181 ALA CA . 51877 1 657 . 1 . 1 181 181 ALA CB C 13 19.3 0.3 . 1 . . . . . 181 ALA CB . 51877 1 658 . 1 . 1 181 181 ALA N N 15 127.2 0.3 . 1 . . . . . 181 ALA N . 51877 1 659 . 1 . 1 182 182 SER H H 1 8.02 0.02 . 1 . . . . . 182 SER H . 51877 1 660 . 1 . 1 182 182 SER N N 15 116.2 0.3 . 1 . . . . . 182 SER N . 51877 1 661 . 1 . 1 185 185 LEU CB C 13 40.2 0.3 . 1 . . . . . 185 LEU CB . 51877 1 662 . 1 . 1 186 186 ALA H H 1 8.21 0.02 . 1 . . . . . 186 ALA H . 51877 1 663 . 1 . 1 186 186 ALA CA C 13 53.8 0.3 . 1 . . . . . 186 ALA CA . 51877 1 664 . 1 . 1 186 186 ALA CB C 13 17.7 0.3 . 1 . . . . . 186 ALA CB . 51877 1 665 . 1 . 1 186 186 ALA N N 15 124.0 0.3 . 1 . . . . . 186 ALA N . 51877 1 666 . 1 . 1 187 187 SER H H 1 7.95 0.02 . 1 . . . . . 187 SER H . 51877 1 667 . 1 . 1 187 187 SER CA C 13 59.2 0.3 . 1 . . . . . 187 SER CA . 51877 1 668 . 1 . 1 187 187 SER CB C 13 62.3 0.3 . 1 . . . . . 187 SER CB . 51877 1 669 . 1 . 1 187 187 SER N N 15 114.0 0.3 . 1 . . . . . 187 SER N . 51877 1 670 . 1 . 1 188 188 ALA H H 1 7.62 0.02 . 1 . . . . . 188 ALA H . 51877 1 671 . 1 . 1 188 188 ALA CB C 13 17.7 0.3 . 1 . . . . . 188 ALA CB . 51877 1 672 . 1 . 1 188 188 ALA N N 15 124.4 0.3 . 1 . . . . . 188 ALA N . 51877 1 673 . 1 . 1 189 189 SER H H 1 7.76 0.02 . 1 . . . . . 189 SER H . 51877 1 674 . 1 . 1 189 189 SER N N 15 113.3 0.3 . 1 . . . . . 189 SER N . 51877 1 675 . 1 . 1 190 190 LYS H H 1 7.67 0.02 . 1 . . . . . 190 LYS H . 51877 1 676 . 1 . 1 190 190 LYS CB C 13 38.3 0.3 . 1 . . . . . 190 LYS CB . 51877 1 677 . 1 . 1 190 190 LYS N N 15 122.5 0.3 . 1 . . . . . 190 LYS N . 51877 1 678 . 1 . 1 191 191 PHE H H 1 7.82 0.02 . 1 . . . . . 191 PHE H . 51877 1 679 . 1 . 1 191 191 PHE CA C 13 57.2 0.3 . 1 . . . . . 191 PHE CA . 51877 1 680 . 1 . 1 191 191 PHE CB C 13 38.3 0.3 . 1 . . . . . 191 PHE CB . 51877 1 681 . 1 . 1 191 191 PHE N N 15 119.7 0.3 . 1 . . . . . 191 PHE N . 51877 1 682 . 1 . 1 192 192 SER H H 1 8.29 0.02 . 1 . . . . . 192 SER H . 51877 1 683 . 1 . 1 192 192 SER CA C 13 57.3 0.3 . 1 . . . . . 192 SER CA . 51877 1 684 . 1 . 1 192 192 SER CB C 13 62.7 0.3 . 1 . . . . . 192 SER CB . 51877 1 685 . 1 . 1 192 192 SER N N 15 116.2 0.3 . 1 . . . . . 192 SER N . 51877 1 686 . 1 . 1 193 193 SER CA C 13 57.7 0.3 . 1 . . . . . 193 SER CA . 51877 1 687 . 1 . 1 193 193 SER CB C 13 63.0 0.3 . 1 . . . . . 193 SER CB . 51877 1 688 . 1 . 1 194 194 ILE H H 1 7.83 0.02 . 1 . . . . . 194 ILE H . 51877 1 689 . 1 . 1 194 194 ILE CA C 13 61.2 0.3 . 1 . . . . . 194 ILE CA . 51877 1 690 . 1 . 1 194 194 ILE CB C 13 37.3 0.3 . 1 . . . . . 194 ILE CB . 51877 1 691 . 1 . 1 194 194 ILE N N 15 122.4 0.3 . 1 . . . . . 194 ILE N . 51877 1 692 . 1 . 1 195 195 VAL H H 1 7.94 0.02 . 1 . . . . . 195 VAL H . 51877 1 693 . 1 . 1 195 195 VAL CA C 13 61.5 0.3 . 1 . . . . . 195 VAL CA . 51877 1 694 . 1 . 1 195 195 VAL CB C 13 31.3 0.3 . 1 . . . . . 195 VAL CB . 51877 1 695 . 1 . 1 195 195 VAL N N 15 123.7 0.3 . 1 . . . . . 195 VAL N . 51877 1 696 . 1 . 1 196 196 SER H H 1 8.15 0.02 . 1 . . . . . 196 SER H . 51877 1 697 . 1 . 1 196 196 SER CA C 13 57.7 0.3 . 1 . . . . . 196 SER CA . 51877 1 698 . 1 . 1 196 196 SER CB C 13 62.7 0.3 . 1 . . . . . 196 SER CB . 51877 1 699 . 1 . 1 196 196 SER N N 15 119.5 0.3 . 1 . . . . . 196 SER N . 51877 1 700 . 1 . 1 197 197 ASN H H 1 8.14 0.02 . 1 . . . . . 197 ASN H . 51877 1 701 . 1 . 1 197 197 ASN CA C 13 55.8 0.3 . 1 . . . . . 197 ASN CA . 51877 1 702 . 1 . 1 197 197 ASN CB C 13 38.3 0.3 . 1 . . . . . 197 ASN CB . 51877 1 703 . 1 . 1 197 197 ASN N N 15 118.8 0.3 . 1 . . . . . 197 ASN N . 51877 1 704 . 1 . 1 198 198 ASP H H 1 8.18 0.02 . 1 . . . . . 198 ASP H . 51877 1 705 . 1 . 1 198 198 ASP CA C 13 53.8 0.3 . 1 . . . . . 198 ASP CA . 51877 1 706 . 1 . 1 198 198 ASP CB C 13 40.2 0.3 . 1 . . . . . 198 ASP CB . 51877 1 707 . 1 . 1 198 198 ASP N N 15 121.1 0.3 . 1 . . . . . 198 ASP N . 51877 1 708 . 1 . 1 199 199 ILE H H 1 7.83 0.02 . 1 . . . . . 199 ILE H . 51877 1 709 . 1 . 1 199 199 ILE CA C 13 60.7 0.3 . 1 . . . . . 199 ILE CA . 51877 1 710 . 1 . 1 199 199 ILE CB C 13 37.8 0.3 . 1 . . . . . 199 ILE CB . 51877 1 711 . 1 . 1 199 199 ILE N N 15 120.8 0.3 . 1 . . . . . 199 ILE N . 51877 1 712 . 1 . 1 200 200 ASP H H 1 8.15 0.02 . 1 . . . . . 200 ASP H . 51877 1 713 . 1 . 1 200 200 ASP CA C 13 53.8 0.3 . 1 . . . . . 200 ASP CA . 51877 1 714 . 1 . 1 200 200 ASP CB C 13 40.2 0.3 . 1 . . . . . 200 ASP CB . 51877 1 715 . 1 . 1 200 200 ASP N N 15 124.1 0.3 . 1 . . . . . 200 ASP N . 51877 1 716 . 1 . 1 201 201 MET H H 1 8.14 0.02 . 1 . . . . . 201 MET H . 51877 1 717 . 1 . 1 201 201 MET CA C 13 55.1 0.3 . 1 . . . . . 201 MET CA . 51877 1 718 . 1 . 1 201 201 MET CB C 13 31.3 0.3 . 1 . . . . . 201 MET CB . 51877 1 719 . 1 . 1 201 201 MET N N 15 121.5 0.3 . 1 . . . . . 201 MET N . 51877 1 720 . 1 . 1 202 202 GLU H H 1 8.23 0.02 . 1 . . . . . 202 GLU H . 51877 1 721 . 1 . 1 202 202 GLU CA C 13 56.7 0.3 . 1 . . . . . 202 GLU CA . 51877 1 722 . 1 . 1 202 202 GLU CB C 13 28.8 0.3 . 1 . . . . . 202 GLU CB . 51877 1 723 . 1 . 1 202 202 GLU N N 15 120.7 0.3 . 1 . . . . . 202 GLU N . 51877 1 724 . 1 . 1 203 203 ASN H H 1 8.03 0.02 . 1 . . . . . 203 ASN H . 51877 1 725 . 1 . 1 203 203 ASN CA C 13 52.7 0.3 . 1 . . . . . 203 ASN CA . 51877 1 726 . 1 . 1 203 203 ASN CB C 13 37.8 0.3 . 1 . . . . . 203 ASN CB . 51877 1 727 . 1 . 1 203 203 ASN N N 15 118.4 0.3 . 1 . . . . . 203 ASN N . 51877 1 728 . 1 . 1 204 204 LEU H H 1 7.78 0.02 . 1 . . . . . 204 LEU H . 51877 1 729 . 1 . 1 204 204 LEU CA C 13 55.0 0.3 . 1 . . . . . 204 LEU CA . 51877 1 730 . 1 . 1 204 204 LEU CB C 13 40.8 0.3 . 1 . . . . . 204 LEU CB . 51877 1 731 . 1 . 1 204 204 LEU N N 15 121.9 0.3 . 1 . . . . . 204 LEU N . 51877 1 732 . 1 . 1 205 205 TYR H H 1 7.76 0.02 . 1 . . . . . 205 TYR H . 51877 1 733 . 1 . 1 205 205 TYR CA C 13 57.2 0.3 . 1 . . . . . 205 TYR CA . 51877 1 734 . 1 . 1 205 205 TYR CB C 13 37.8 0.3 . 1 . . . . . 205 TYR CB . 51877 1 735 . 1 . 1 205 205 TYR N N 15 119.3 0.3 . 1 . . . . . 205 TYR N . 51877 1 736 . 1 . 1 206 206 PHE H H 1 7.78 0.02 . 1 . . . . . 206 PHE H . 51877 1 737 . 1 . 1 206 206 PHE CA C 13 56.7 0.3 . 1 . . . . . 206 PHE CA . 51877 1 738 . 1 . 1 206 206 PHE CB C 13 38.2 0.3 . 1 . . . . . 206 PHE CB . 51877 1 739 . 1 . 1 206 206 PHE N N 15 121.0 0.3 . 1 . . . . . 206 PHE N . 51877 1 740 . 1 . 1 207 207 GLN H H 1 7.57 0.02 . 1 . . . . . 207 GLN H . 51877 1 741 . 1 . 1 207 207 GLN CA C 13 56.7 0.3 . 1 . . . . . 207 GLN CA . 51877 1 742 . 1 . 1 207 207 GLN CB C 13 29.3 0.3 . 1 . . . . . 207 GLN CB . 51877 1 743 . 1 . 1 207 207 GLN N N 15 126.4 0.3 . 1 . . . . . 207 GLN N . 51877 1 stop_ save_