data_52756 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52756 _Entry.Title ; NMR chemical shifts of [15N,13C] DynorphinA (1-17) bound to DYNA_2b2 designed binding protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-12-15 _Entry.Accession_date 2024-12-15 _Entry.Last_release_date 2024-12-16 _Entry.Original_release_date 2024-12-16 _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 0000-0001-5716-7379 _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 Theresa Ramelot . A. . 0000-0002-0335-1573 52756 2 Amit Gaur . . . 0000-0001-5716-7379 52756 3 Kejia Wu . . . . 52756 4 David Baker . . . 0000-0001-7896-6217 52756 5 Gaetano Montelione . T. . 0000-0002-9440-3059 52756 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52756 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 52 52756 '15N chemical shifts' 20 52756 '1H chemical shifts' 82 52756 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-12-19 . original BMRB . 52756 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52753 'NMR chemical shifts of [15N,13C] DynorphinA, 17 amino acid peptide, in Phosphate buffer pH 6.5' 52756 BMRB 52755 'NMR chemical shifts of [15N,13C] DynorphinA (1-17) bound to DYNA_1b7 designed binding protein' 52756 EMBL CHEBI:4727 DynA 52756 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52756 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI https://www.biorxiv.org/content/10.1101/2024.07.15.603480v2 _Citation.Full_citation . _Citation.Title ; Sequence-specific targeting of intrinsically disordered protein regions ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev BioRxiv _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2024 _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 Kejia Wu . . . . 52756 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Protein design, IDP binding' 52756 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52756 _Assembly.ID 1 _Assembly.Name 'dynorphin-DYNA_2b2 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _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 'NC-dynorphin (1-17) peptide + unlabeled designed protein DYNA_2b2' _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 peptide 1 $entity_1 . . yes 'intrinsically disordered' no no . . . 52756 1 2 protein 2 $entity_2 . . no native no no . . . 52756 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52756 _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 ; YGGFLRRIRPKLKWDNQ ; _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2147.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details '15N and 13C labeled recombinantly, 17 amino acids (MW with 100% labeling is 2277.5 Da)' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes CAS 80448-90-4 . 'dynorphin A' . . . . . . . . . . . . . . 52756 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Human endogenous neuropeptide ligand for the K-opiod receptor. It displays several biological functions, including the regulation of pain transmission, feeding, and pituitary hormone release, and it may influence myocardial function. ; 52756 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TYR . 52756 1 2 . GLY . 52756 1 3 . GLY . 52756 1 4 . PHE . 52756 1 5 . LEU . 52756 1 6 . ARG . 52756 1 7 . ARG . 52756 1 8 . ILE . 52756 1 9 . ARG . 52756 1 10 . PRO . 52756 1 11 . LYS . 52756 1 12 . LEU . 52756 1 13 . LYS . 52756 1 14 . TRP . 52756 1 15 . ASP . 52756 1 16 . ASN . 52756 1 17 . GLN . 52756 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 . TYR 1 1 52756 1 . GLY 2 2 52756 1 . GLY 3 3 52756 1 . PHE 4 4 52756 1 . LEU 5 5 52756 1 . ARG 6 6 52756 1 . ARG 7 7 52756 1 . ILE 8 8 52756 1 . ARG 9 9 52756 1 . PRO 10 10 52756 1 . LYS 11 11 52756 1 . LEU 12 12 52756 1 . LYS 13 13 52756 1 . TRP 14 14 52756 1 . ASP 15 15 52756 1 . ASN 16 16 52756 1 . GLN 17 17 52756 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52756 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_3 _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 ; MSGSDKFSITVDREELLKVI EENLERVEDEELKEKLQEVI DELKSTKELTESDLIKLIAK YNKVVAEEDGNEEAIKLYDK AIELAEKGTEEDLLIAVAYI NAANALLDGDEEEAEKLQKA AEELKENPTEENKLRLAALI NYVVAKREYEEGKGVTKEEV EALKKAYEKYKELSKEEVIK AINDLVDKHPGLEVIEKKQE GSHHHHHH ; _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 208 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 23748.7 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'unlabeled protein' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'designed to bind dynorphin peptide' 52756 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 . MET . 52756 2 2 . SER . 52756 2 3 . GLY . 52756 2 4 . SER . 52756 2 5 . ASP . 52756 2 6 . LYS . 52756 2 7 . PHE . 52756 2 8 . SER . 52756 2 9 . ILE . 52756 2 10 . THR . 52756 2 11 . VAL . 52756 2 12 . ASP . 52756 2 13 . ARG . 52756 2 14 . GLU . 52756 2 15 . GLU . 52756 2 16 . LEU . 52756 2 17 . LEU . 52756 2 18 . LYS . 52756 2 19 . VAL . 52756 2 20 . ILE . 52756 2 21 . GLU . 52756 2 22 . GLU . 52756 2 23 . ASN . 52756 2 24 . LEU . 52756 2 25 . GLU . 52756 2 26 . ARG . 52756 2 27 . VAL . 52756 2 28 . GLU . 52756 2 29 . ASP . 52756 2 30 . GLU . 52756 2 31 . GLU . 52756 2 32 . LEU . 52756 2 33 . LYS . 52756 2 34 . GLU . 52756 2 35 . LYS . 52756 2 36 . LEU . 52756 2 37 . GLN . 52756 2 38 . GLU . 52756 2 39 . VAL . 52756 2 40 . ILE . 52756 2 41 . ASP . 52756 2 42 . GLU . 52756 2 43 . LEU . 52756 2 44 . LYS . 52756 2 45 . SER . 52756 2 46 . THR . 52756 2 47 . LYS . 52756 2 48 . GLU . 52756 2 49 . LEU . 52756 2 50 . THR . 52756 2 51 . GLU . 52756 2 52 . SER . 52756 2 53 . ASP . 52756 2 54 . LEU . 52756 2 55 . ILE . 52756 2 56 . LYS . 52756 2 57 . LEU . 52756 2 58 . ILE . 52756 2 59 . ALA . 52756 2 60 . LYS . 52756 2 61 . TYR . 52756 2 62 . ASN . 52756 2 63 . LYS . 52756 2 64 . VAL . 52756 2 65 . VAL . 52756 2 66 . ALA . 52756 2 67 . GLU . 52756 2 68 . GLU . 52756 2 69 . ASP . 52756 2 70 . GLY . 52756 2 71 . ASN . 52756 2 72 . GLU . 52756 2 73 . GLU . 52756 2 74 . ALA . 52756 2 75 . ILE . 52756 2 76 . LYS . 52756 2 77 . LEU . 52756 2 78 . TYR . 52756 2 79 . ASP . 52756 2 80 . LYS . 52756 2 81 . ALA . 52756 2 82 . ILE . 52756 2 83 . GLU . 52756 2 84 . LEU . 52756 2 85 . ALA . 52756 2 86 . GLU . 52756 2 87 . LYS . 52756 2 88 . GLY . 52756 2 89 . THR . 52756 2 90 . GLU . 52756 2 91 . GLU . 52756 2 92 . ASP . 52756 2 93 . LEU . 52756 2 94 . LEU . 52756 2 95 . ILE . 52756 2 96 . ALA . 52756 2 97 . VAL . 52756 2 98 . ALA . 52756 2 99 . TYR . 52756 2 100 . ILE . 52756 2 101 . ASN . 52756 2 102 . ALA . 52756 2 103 . ALA . 52756 2 104 . ASN . 52756 2 105 . ALA . 52756 2 106 . LEU . 52756 2 107 . LEU . 52756 2 108 . ASP . 52756 2 109 . GLY . 52756 2 110 . ASP . 52756 2 111 . GLU . 52756 2 112 . GLU . 52756 2 113 . GLU . 52756 2 114 . ALA . 52756 2 115 . GLU . 52756 2 116 . LYS . 52756 2 117 . LEU . 52756 2 118 . GLN . 52756 2 119 . LYS . 52756 2 120 . ALA . 52756 2 121 . ALA . 52756 2 122 . GLU . 52756 2 123 . GLU . 52756 2 124 . LEU . 52756 2 125 . LYS . 52756 2 126 . GLU . 52756 2 127 . ASN . 52756 2 128 . PRO . 52756 2 129 . THR . 52756 2 130 . GLU . 52756 2 131 . GLU . 52756 2 132 . ASN . 52756 2 133 . LYS . 52756 2 134 . LEU . 52756 2 135 . ARG . 52756 2 136 . LEU . 52756 2 137 . ALA . 52756 2 138 . ALA . 52756 2 139 . LEU . 52756 2 140 . ILE . 52756 2 141 . ASN . 52756 2 142 . TYR . 52756 2 143 . VAL . 52756 2 144 . VAL . 52756 2 145 . ALA . 52756 2 146 . LYS . 52756 2 147 . ARG . 52756 2 148 . GLU . 52756 2 149 . TYR . 52756 2 150 . GLU . 52756 2 151 . GLU . 52756 2 152 . GLY . 52756 2 153 . LYS . 52756 2 154 . GLY . 52756 2 155 . VAL . 52756 2 156 . THR . 52756 2 157 . LYS . 52756 2 158 . GLU . 52756 2 159 . GLU . 52756 2 160 . VAL . 52756 2 161 . GLU . 52756 2 162 . ALA . 52756 2 163 . LEU . 52756 2 164 . LYS . 52756 2 165 . LYS . 52756 2 166 . ALA . 52756 2 167 . TYR . 52756 2 168 . GLU . 52756 2 169 . LYS . 52756 2 170 . TYR . 52756 2 171 . LYS . 52756 2 172 . GLU . 52756 2 173 . LEU . 52756 2 174 . SER . 52756 2 175 . LYS . 52756 2 176 . GLU . 52756 2 177 . GLU . 52756 2 178 . VAL . 52756 2 179 . ILE . 52756 2 180 . LYS . 52756 2 181 . ALA . 52756 2 182 . ILE . 52756 2 183 . ASN . 52756 2 184 . ASP . 52756 2 185 . LEU . 52756 2 186 . VAL . 52756 2 187 . ASP . 52756 2 188 . LYS . 52756 2 189 . HIS . 52756 2 190 . PRO . 52756 2 191 . GLY . 52756 2 192 . LEU . 52756 2 193 . GLU . 52756 2 194 . VAL . 52756 2 195 . ILE . 52756 2 196 . GLU . 52756 2 197 . LYS . 52756 2 198 . LYS . 52756 2 199 . GLN . 52756 2 200 . GLU . 52756 2 201 . GLY . 52756 2 202 . SER . 52756 2 203 . HIS . 52756 2 204 . HIS . 52756 2 205 . HIS . 52756 2 206 . HIS . 52756 2 207 . HIS . 52756 2 208 . HIS . 52756 2 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 52756 2 . SER 2 2 52756 2 . GLY 3 3 52756 2 . SER 4 4 52756 2 . ASP 5 5 52756 2 . LYS 6 6 52756 2 . PHE 7 7 52756 2 . SER 8 8 52756 2 . ILE 9 9 52756 2 . THR 10 10 52756 2 . VAL 11 11 52756 2 . ASP 12 12 52756 2 . ARG 13 13 52756 2 . GLU 14 14 52756 2 . GLU 15 15 52756 2 . LEU 16 16 52756 2 . LEU 17 17 52756 2 . LYS 18 18 52756 2 . VAL 19 19 52756 2 . ILE 20 20 52756 2 . GLU 21 21 52756 2 . GLU 22 22 52756 2 . ASN 23 23 52756 2 . LEU 24 24 52756 2 . GLU 25 25 52756 2 . ARG 26 26 52756 2 . VAL 27 27 52756 2 . GLU 28 28 52756 2 . ASP 29 29 52756 2 . GLU 30 30 52756 2 . GLU 31 31 52756 2 . LEU 32 32 52756 2 . LYS 33 33 52756 2 . GLU 34 34 52756 2 . LYS 35 35 52756 2 . LEU 36 36 52756 2 . GLN 37 37 52756 2 . GLU 38 38 52756 2 . VAL 39 39 52756 2 . ILE 40 40 52756 2 . ASP 41 41 52756 2 . GLU 42 42 52756 2 . LEU 43 43 52756 2 . LYS 44 44 52756 2 . SER 45 45 52756 2 . THR 46 46 52756 2 . LYS 47 47 52756 2 . GLU 48 48 52756 2 . LEU 49 49 52756 2 . THR 50 50 52756 2 . GLU 51 51 52756 2 . SER 52 52 52756 2 . ASP 53 53 52756 2 . LEU 54 54 52756 2 . ILE 55 55 52756 2 . LYS 56 56 52756 2 . LEU 57 57 52756 2 . ILE 58 58 52756 2 . ALA 59 59 52756 2 . LYS 60 60 52756 2 . TYR 61 61 52756 2 . ASN 62 62 52756 2 . LYS 63 63 52756 2 . VAL 64 64 52756 2 . VAL 65 65 52756 2 . ALA 66 66 52756 2 . GLU 67 67 52756 2 . GLU 68 68 52756 2 . ASP 69 69 52756 2 . GLY 70 70 52756 2 . ASN 71 71 52756 2 . GLU 72 72 52756 2 . GLU 73 73 52756 2 . ALA 74 74 52756 2 . ILE 75 75 52756 2 . LYS 76 76 52756 2 . LEU 77 77 52756 2 . TYR 78 78 52756 2 . ASP 79 79 52756 2 . LYS 80 80 52756 2 . ALA 81 81 52756 2 . ILE 82 82 52756 2 . GLU 83 83 52756 2 . LEU 84 84 52756 2 . ALA 85 85 52756 2 . GLU 86 86 52756 2 . LYS 87 87 52756 2 . GLY 88 88 52756 2 . THR 89 89 52756 2 . GLU 90 90 52756 2 . GLU 91 91 52756 2 . ASP 92 92 52756 2 . LEU 93 93 52756 2 . LEU 94 94 52756 2 . ILE 95 95 52756 2 . ALA 96 96 52756 2 . VAL 97 97 52756 2 . ALA 98 98 52756 2 . TYR 99 99 52756 2 . ILE 100 100 52756 2 . ASN 101 101 52756 2 . ALA 102 102 52756 2 . ALA 103 103 52756 2 . ASN 104 104 52756 2 . ALA 105 105 52756 2 . LEU 106 106 52756 2 . LEU 107 107 52756 2 . ASP 108 108 52756 2 . GLY 109 109 52756 2 . ASP 110 110 52756 2 . GLU 111 111 52756 2 . GLU 112 112 52756 2 . GLU 113 113 52756 2 . ALA 114 114 52756 2 . GLU 115 115 52756 2 . LYS 116 116 52756 2 . LEU 117 117 52756 2 . GLN 118 118 52756 2 . LYS 119 119 52756 2 . ALA 120 120 52756 2 . ALA 121 121 52756 2 . GLU 122 122 52756 2 . GLU 123 123 52756 2 . LEU 124 124 52756 2 . LYS 125 125 52756 2 . GLU 126 126 52756 2 . ASN 127 127 52756 2 . PRO 128 128 52756 2 . THR 129 129 52756 2 . GLU 130 130 52756 2 . GLU 131 131 52756 2 . ASN 132 132 52756 2 . LYS 133 133 52756 2 . LEU 134 134 52756 2 . ARG 135 135 52756 2 . LEU 136 136 52756 2 . ALA 137 137 52756 2 . ALA 138 138 52756 2 . LEU 139 139 52756 2 . ILE 140 140 52756 2 . ASN 141 141 52756 2 . TYR 142 142 52756 2 . VAL 143 143 52756 2 . VAL 144 144 52756 2 . ALA 145 145 52756 2 . LYS 146 146 52756 2 . ARG 147 147 52756 2 . GLU 148 148 52756 2 . TYR 149 149 52756 2 . GLU 150 150 52756 2 . GLU 151 151 52756 2 . GLY 152 152 52756 2 . LYS 153 153 52756 2 . GLY 154 154 52756 2 . VAL 155 155 52756 2 . THR 156 156 52756 2 . LYS 157 157 52756 2 . GLU 158 158 52756 2 . GLU 159 159 52756 2 . VAL 160 160 52756 2 . GLU 161 161 52756 2 . ALA 162 162 52756 2 . LEU 163 163 52756 2 . LYS 164 164 52756 2 . LYS 165 165 52756 2 . ALA 166 166 52756 2 . TYR 167 167 52756 2 . GLU 168 168 52756 2 . LYS 169 169 52756 2 . TYR 170 170 52756 2 . LYS 171 171 52756 2 . GLU 172 172 52756 2 . LEU 173 173 52756 2 . SER 174 174 52756 2 . LYS 175 175 52756 2 . GLU 176 176 52756 2 . GLU 177 177 52756 2 . VAL 178 178 52756 2 . ILE 179 179 52756 2 . LYS 180 180 52756 2 . ALA 181 181 52756 2 . ILE 182 182 52756 2 . ASN 183 183 52756 2 . ASP 184 184 52756 2 . LEU 185 185 52756 2 . VAL 186 186 52756 2 . ASP 187 187 52756 2 . LYS 188 188 52756 2 . HIS 189 189 52756 2 . PRO 190 190 52756 2 . GLY 191 191 52756 2 . LEU 192 192 52756 2 . GLU 193 193 52756 2 . VAL 194 194 52756 2 . ILE 195 195 52756 2 . GLU 196 196 52756 2 . LYS 197 197 52756 2 . LYS 198 198 52756 2 . GLN 199 199 52756 2 . GLU 200 200 52756 2 . GLY 201 201 52756 2 . SER 202 202 52756 2 . HIS 203 203 52756 2 . HIS 204 204 52756 2 . HIS 205 205 52756 2 . HIS 206 206 52756 2 . HIS 207 207 52756 2 . HIS 208 208 52756 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 52756 _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 . . plasmid . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . dynorphin . 52756 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 52756 _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 BL21(DE3)' . . . . . BL21(DE3) . . plasmid . . pET15_SUMO_NESG . . . 52756 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52756 _Sample.ID 1 _Sample.Name sample1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.3 mM [U-13C; U-15N] peptide, 0.3 mM unlabeled 1C10/DYNA_2b2 protein, 20 mM phosphate buffer, pH 6.5, 150 mM sodium chloride, 0.02 % sodium azide, 95% H2O/5% D2O' ; _Sample.Aggregate_sample_number . _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 peptide '[U-13C; U-15N]' . . 1 $entity_1 . . 0.2 . . mM 0.05 . . . 52756 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 5 . . . 52756 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % .005 . . . 52756 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 52756 1 5 '1C10 DYNA_2b2' 'natural abundance' . . 2 $entity_2 . . 0.2 . . mM 0.05 . . . 52756 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 52756 _Sample_condition_list.ID 1 _Sample_condition_list.Name 298K _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 5 mM 52756 1 pH 6.0 . pH 52756 1 pressure 1 .1 atm 52756 1 temperature 298 1 K 52756 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 52756 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'VT (283 - 308K)' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 5 mM 52756 2 pH 6.0 . pH 52756 2 pressure 1 .1 atm 52756 2 temperature 283 1 K 52756 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 52756 _Sample_condition_list.ID 3 _Sample_condition_list.Name 308K _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 5 mM 52756 3 pH 6.0 . pH 52756 3 pressure 1 .1 atm 52756 3 temperature 308 1 K 52756 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52756 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.37 _Software.DOI . _Software.Details 'Poky build 20240829' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking, spectra visualization, and exporting bmrb file' . 52756 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52756 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version v10.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52756 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52756 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0 _Software.DOI . _Software.Details Bruker loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52756 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52756 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Hudson _NMR_spectrometer.Details 'at RPI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52756 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Mohawk _NMR_spectrometer.Details 'at RPI' _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 52756 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HMQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 01-N-sofast 52756 1 2 '2D 1H-15N HMQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 02-N-sofast_day3_308K 52756 1 3 '2D 1H-15N HMQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 03-N-sofast_last_308K_800MHz 52756 1 4 '2D 1H-13C HSQC aliphatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 10-Chsqc-ed_1st_298 52756 1 5 '2D 1H-13C HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 11-Chsqc_1st_298K 52756 1 6 '2D 1H-13C HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 13-Chsqc_last_308K 52756 1 7 '2D 1H-13C HSQC aromatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 15-Chsqc-aro-noCT_1st_298K 52756 1 8 '2D 1H-13C HSQC aromatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 16-Chsqc-aro-noCT_3days_298K 52756 1 9 '2D 1H-13C HSQC aromatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 17-Chsqc-aro_last_308K_800MHz 52756 1 10 '3D 15N-separated NOESY' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 350_Nnoesy_308K_800MHz_nus 52756 1 11 '3D HNCO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 320-hnco-1st_298K_nus 52756 1 12 '3D HNCA' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 322_hnca_298K_nus 52756 1 13 '3D HN(CO)CA' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 324-hncoca_298K_nus 52756 1 14 '3D HCCH-TOCSY' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 344-hcch-tocsy_298K_nus 52756 1 15 '3D HNCO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 421_hnco-last_308K 52756 1 16 '3D HNCACB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 426_hncacb_308K 52756 1 17 '1D 1H' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . VT-1Ds_TE_array 52756 1 18 '2D 1H-15N HMQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . VT-N-sofast_TE_array 52756 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HMQC' 01-N-sofast_1st_298K.zip . 'NMR experiment directory' . . 52756 1 2 '2D 1H-15N HMQC' 02-N-sofast_day3_308K.zip . 'NMR experiment directory' . . 52756 1 3 '2D 1H-15N HMQC' 03-N-sofast_last_308K_800MHz.zip . 'NMR experiment directory' . . 52756 1 4 '2D 1H-13C HSQC aliphatic' 10-Chsqc-ed_1st_298K.zip . 'NMR experiment directory' . . 52756 1 5 '2D 1H-13C HSQC' 11-Chsqc_1st_298K.zip . 'NMR experiment directory' . . 52756 1 6 '2D 1H-13C HSQC' 13-Chsqc_last_308K.zip . 'NMR experiment directory' . . 52756 1 7 '2D 1H-13C HSQC aromatic' 15-Chsqc-aro-noCT_1st_298K.zip . 'NMR experiment directory' . . 52756 1 8 '2D 1H-13C HSQC aromatic' 16-Chsqc-aro-noCT_3days_298K.zip . 'NMR experiment directory' . . 52756 1 9 '2D 1H-13C HSQC aromatic' 17-Chsqc-aro_last_308K_800MHz.zip . 'NMR experiment directory' . . 52756 1 10 '3D 15N-separated NOESY' 350_Nnoesy_308K_800MHz_nus.zip . 'NMR experiment directory' . . 52756 1 11 '3D HNCO' 320-hnco-1st_298K_nus.zip . 'NMR experiment directory' . . 52756 1 12 '3D HNCA' 322_hnca_298K_nus.zip . 'NMR experiment directory' . . 52756 1 13 '3D HN(CO)CA' 324-hncoca_298K_nus.zip . 'NMR experiment directory' . . 52756 1 14 '3D HCCH-TOCSY' 344-hcch-tocsy_298K_nus.zip . 'NMR experiment directory' . . 52756 1 15 '3D HNCO' 421_hnco-last_308K.zip . 'NMR experiment directory' . . 52756 1 16 '3D HNCACB' 426_hncacb_308K.zip . 'NMR experiment directory' . . 52756 1 17 '1D 1H' VT-1Ds_TE_array.zip . 'NMR experiment directory' . . 52756 1 18 '2D 1H-15N HMQC' VT-N-sofast_TE_array.zip . 'NMR experiment directory' . . 52756 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 52756 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 internal indirect . . . . . . 52756 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52756 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 52756 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 52756 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 3 '2D 1H-15N HMQC' . . . 52756 1 6 '2D 1H-13C HSQC' . . . 52756 1 7 '2D 1H-13C HSQC aromatic' . . . 52756 1 10 '3D 15N-separated NOESY' . . . 52756 1 14 '3D HCCH-TOCSY' . . . 52756 1 15 '3D HNCO' . . . 52756 1 16 '3D HNCACB' . . . 52756 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 . . 52756 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 TYR HA H 1 4.264 0.02 . 1 . . . . . 1 TYR HA . 52756 1 2 . 1 . 1 1 1 TYR HB2 H 1 3.140 0.02 . 2 . . . . . 1 TYR HB2 . 52756 1 3 . 1 . 1 1 1 TYR HB3 H 1 3.088 0.02 . 2 . . . . . 1 TYR HB3 . 52756 1 4 . 1 . 1 1 1 TYR CA C 13 57.345 0.2 . 1 . . . . . 1 TYR CA . 52756 1 5 . 1 . 1 1 1 TYR CB C 13 38.952 0.2 . 1 . . . . . 1 TYR CB . 52756 1 6 . 1 . 1 2 2 GLY H H 1 8.821 0.02 . 1 . . . . . 2 GLY H . 52756 1 7 . 1 . 1 2 2 GLY HA2 H 1 3.949 0.02 . 2 . . . . . 2 GLY QA . 52756 1 8 . 1 . 1 2 2 GLY HA3 H 1 3.949 0.02 . 2 . . . . . 2 GLY QA . 52756 1 9 . 1 . 1 2 2 GLY C C 13 174.016 0.2 . 1 . . . . . 2 GLY C . 52756 1 10 . 1 . 1 2 2 GLY CA C 13 45.280 0.2 . 1 . . . . . 2 GLY CA . 52756 1 11 . 1 . 1 2 2 GLY N N 15 113.319 0.2 . 1 . . . . . 2 GLY N . 52756 1 12 . 1 . 1 3 3 GLY H H 1 7.486 0.02 . 1 . . . . . 3 GLY H . 52756 1 13 . 1 . 1 3 3 GLY HA2 H 1 3.828 0.02 . 2 . . . . . 3 GLY QA . 52756 1 14 . 1 . 1 3 3 GLY HA3 H 1 3.828 0.02 . 2 . . . . . 3 GLY QA . 52756 1 15 . 1 . 1 3 3 GLY C C 13 173.536 0.2 . 1 . . . . . 3 GLY C . 52756 1 16 . 1 . 1 3 3 GLY CA C 13 45.256 0.2 . 1 . . . . . 3 GLY CA . 52756 1 17 . 1 . 1 3 3 GLY N N 15 108.036 0.2 . 1 . . . . . 3 GLY N . 52756 1 18 . 1 . 1 4 4 PHE H H 1 8.100 0.02 . 1 . . . . . 4 PHE H . 52756 1 19 . 1 . 1 4 4 PHE HA H 1 4.615 0.02 . 1 . . . . . 4 PHE HA . 52756 1 20 . 1 . 1 4 4 PHE HB2 H 1 3.103 0.02 . 2 . . . . . 4 PHE HB2 . 52756 1 21 . 1 . 1 4 4 PHE HB3 H 1 3.027 0.02 . 2 . . . . . 4 PHE HB3 . 52756 1 22 . 1 . 1 4 4 PHE C C 13 175.535 0.2 . 1 . . . . . 4 PHE C . 52756 1 23 . 1 . 1 4 4 PHE CA C 13 57.545 0.2 . 1 . . . . . 4 PHE CA . 52756 1 24 . 1 . 1 4 4 PHE CB C 13 39.812 0.2 . 1 . . . . . 4 PHE CB . 52756 1 25 . 1 . 1 4 4 PHE N N 15 118.252 0.2 . 1 . . . . . 4 PHE N . 52756 1 26 . 1 . 1 5 5 LEU H H 1 8.024 0.02 . 1 . . . . . 5 LEU H . 52756 1 27 . 1 . 1 5 5 LEU HA H 1 4.387 0.02 . 1 . . . . . 5 LEU HA . 52756 1 28 . 1 . 1 5 5 LEU HB2 H 1 1.607 0.02 . 2 . . . . . 5 LEU HB . 52756 1 29 . 1 . 1 5 5 LEU HB3 H 1 1.607 0.02 . 2 . . . . . 5 LEU HB . 52756 1 30 . 1 . 1 5 5 LEU C C 13 176.271 0.2 . 1 . . . . . 5 LEU C . 52756 1 31 . 1 . 1 5 5 LEU CA C 13 54.789 0.2 . 1 . . . . . 5 LEU CA . 52756 1 32 . 1 . 1 5 5 LEU CB C 13 42.582 0.2 . 1 . . . . . 5 LEU CB . 52756 1 33 . 1 . 1 5 5 LEU N N 15 122.771 0.2 . 1 . . . . . 5 LEU N . 52756 1 34 . 1 . 1 6 6 ARG H H 1 8.023 0.02 . 1 . . . . . 6 ARG H . 52756 1 35 . 1 . 1 6 6 ARG HA H 1 4.317 0.02 . 1 . . . . . 6 ARG HA . 52756 1 36 . 1 . 1 6 6 ARG HB2 H 1 1.810 0.02 . 2 . . . . . 6 ARG QB . 52756 1 37 . 1 . 1 6 6 ARG HB3 H 1 1.810 0.02 . 2 . . . . . 6 ARG QB . 52756 1 38 . 1 . 1 6 6 ARG C C 13 176.285 0.2 . 1 . . . . . 6 ARG C . 52756 1 39 . 1 . 1 6 6 ARG CA C 13 55.071 0.2 . 1 . . . . . 6 ARG CA . 52756 1 40 . 1 . 1 6 6 ARG CB C 13 31.562 0.2 . 1 . . . . . 6 ARG CB . 52756 1 41 . 1 . 1 6 6 ARG N N 15 121.095 0.2 . 1 . . . . . 6 ARG N . 52756 1 42 . 1 . 1 7 7 ARG H H 1 8.512 0.02 . 1 . . . . . 7 ARG H . 52756 1 43 . 1 . 1 7 7 ARG HA H 1 4.357 0.02 . 1 . . . . . 7 ARG HA . 52756 1 44 . 1 . 1 7 7 ARG HE H 1 7.593 0.02 . 1 . . . . . 7 ARG HE . 52756 1 45 . 1 . 1 7 7 ARG C C 13 176.230 0.2 . 1 . . . . . 7 ARG C . 52756 1 46 . 1 . 1 7 7 ARG CA C 13 56.330 0.2 . 1 . . . . . 7 ARG CA . 52756 1 47 . 1 . 1 7 7 ARG CB C 13 31.305 0.2 . 1 . . . . . 7 ARG CB . 52756 1 48 . 1 . 1 7 7 ARG N N 15 121.049 0.2 . 1 . . . . . 7 ARG N . 52756 1 49 . 1 . 1 7 7 ARG NE N 15 85.150 0.2 . 1 . . . . . 7 ARG NE . 52756 1 50 . 1 . 1 8 8 ILE H H 1 9.166 0.02 . 1 . . . . . 8 ILE H . 52756 1 51 . 1 . 1 8 8 ILE HA H 1 4.135 0.02 . 1 . . . . . 8 ILE HA . 52756 1 52 . 1 . 1 8 8 ILE HB H 1 1.506 0.02 . 1 . . . . . 8 ILE HB . 52756 1 53 . 1 . 1 8 8 ILE HG12 H 1 1.506 0.02 . 1 . . . . . 8 ILE HG12 . 52756 1 54 . 1 . 1 8 8 ILE HG13 H 1 1.036 0.02 . 1 . . . . . 8 ILE HG13 . 52756 1 55 . 1 . 1 8 8 ILE HG21 H 1 0.738 0.02 . 1 . . . . . 8 ILE HG2 . 52756 1 56 . 1 . 1 8 8 ILE HG22 H 1 0.738 0.02 . 1 . . . . . 8 ILE HG2 . 52756 1 57 . 1 . 1 8 8 ILE HG23 H 1 0.738 0.02 . 1 . . . . . 8 ILE HG2 . 52756 1 58 . 1 . 1 8 8 ILE HD11 H 1 0.357 0.02 . 1 . . . . . 8 ILE HD1 . 52756 1 59 . 1 . 1 8 8 ILE HD12 H 1 0.357 0.02 . 1 . . . . . 8 ILE HD1 . 52756 1 60 . 1 . 1 8 8 ILE HD13 H 1 0.357 0.02 . 1 . . . . . 8 ILE HD1 . 52756 1 61 . 1 . 1 8 8 ILE C C 13 176.539 0.2 . 1 . . . . . 8 ILE C . 52756 1 62 . 1 . 1 8 8 ILE CA C 13 61.123 0.2 . 1 . . . . . 8 ILE CA . 52756 1 63 . 1 . 1 8 8 ILE CB C 13 38.355 0.2 . 1 . . . . . 8 ILE CB . 52756 1 64 . 1 . 1 8 8 ILE CG1 C 13 27.630 0.2 . 1 . . . . . 8 ILE CG1 . 52756 1 65 . 1 . 1 8 8 ILE CG2 C 13 17.708 0.2 . 1 . . . . . 8 ILE CG2 . 52756 1 66 . 1 . 1 8 8 ILE CD1 C 13 12.853 0.2 . 1 . . . . . 8 ILE CD1 . 52756 1 67 . 1 . 1 8 8 ILE N N 15 121.913 0.2 . 1 . . . . . 8 ILE N . 52756 1 68 . 1 . 1 9 9 ARG H H 1 9.135 0.02 . 1 . . . . . 9 ARG H . 52756 1 69 . 1 . 1 9 9 ARG HA H 1 4.620 0.02 . 1 . . . . . 9 ARG HA . 52756 1 70 . 1 . 1 9 9 ARG HE H 1 8.128 0.02 . 1 . . . . . 9 ARG HE . 52756 1 71 . 1 . 1 9 9 ARG CA C 13 52.563 0.2 . 1 . . . . . 9 ARG CA . 52756 1 72 . 1 . 1 9 9 ARG CB C 13 30.163 0.2 . 1 . . . . . 9 ARG CB . 52756 1 73 . 1 . 1 9 9 ARG N N 15 129.371 0.2 . 1 . . . . . 9 ARG N . 52756 1 74 . 1 . 1 9 9 ARG NE N 15 87.340 0.2 . 1 . . . . . 9 ARG NE . 52756 1 75 . 1 . 1 10 10 PRO HA H 1 4.291 0.02 . 1 . . . . . 10 PRO HA . 52756 1 76 . 1 . 1 10 10 PRO HB2 H 1 1.944 0.02 . 2 . . . . . 10 PRO QB . 52756 1 77 . 1 . 1 10 10 PRO HB3 H 1 1.944 0.02 . 2 . . . . . 10 PRO QB . 52756 1 78 . 1 . 1 10 10 PRO HG2 H 1 2.314 0.02 . 2 . . . . . 10 PRO HG2 . 52756 1 79 . 1 . 1 10 10 PRO HG3 H 1 1.852 0.02 . 2 . . . . . 10 PRO HG3 . 52756 1 80 . 1 . 1 10 10 PRO HD2 H 1 3.940 0.02 . 2 . . . . . 10 PRO HD2 . 52756 1 81 . 1 . 1 10 10 PRO HD3 H 1 3.497 0.02 . 2 . . . . . 10 PRO HD3 . 52756 1 82 . 1 . 1 10 10 PRO C C 13 174.030 0.2 . 1 . . . . . 10 PRO C . 52756 1 83 . 1 . 1 10 10 PRO CA C 13 63.207 0.2 . 1 . . . . . 10 PRO CA . 52756 1 84 . 1 . 1 10 10 PRO CB C 13 31.610 0.2 . 1 . . . . . 10 PRO CB . 52756 1 85 . 1 . 1 10 10 PRO CG C 13 27.611 0.2 . 1 . . . . . 10 PRO CG . 52756 1 86 . 1 . 1 10 10 PRO CD C 13 49.700 0.2 . 1 . . . . . 10 PRO CD . 52756 1 87 . 1 . 1 11 11 LYS H H 1 7.764 0.02 . 1 . . . . . 11 LYS H . 52756 1 88 . 1 . 1 11 11 LYS HA H 1 4.514 0.02 . 1 . . . . . 11 LYS HA . 52756 1 89 . 1 . 1 11 11 LYS HB2 H 1 1.834 0.02 . 2 . . . . . 11 LYS QB . 52756 1 90 . 1 . 1 11 11 LYS HB3 H 1 1.834 0.02 . 2 . . . . . 11 LYS QB . 52756 1 91 . 1 . 1 11 11 LYS HZ1 H 1 6.829 0.02 . 1 . . . . . 11 LYS QZ . 52756 1 92 . 1 . 1 11 11 LYS HZ2 H 1 6.829 0.02 . 1 . . . . . 11 LYS QZ . 52756 1 93 . 1 . 1 11 11 LYS HZ3 H 1 6.829 0.02 . 1 . . . . . 11 LYS QZ . 52756 1 94 . 1 . 1 11 11 LYS C C 13 175.287 0.2 . 1 . . . . . 11 LYS C . 52756 1 95 . 1 . 1 11 11 LYS CA C 13 54.789 0.2 . 1 . . . . . 11 LYS CA . 52756 1 96 . 1 . 1 11 11 LYS CB C 13 34.772 0.2 . 1 . . . . . 11 LYS CB . 52756 1 97 . 1 . 1 11 11 LYS N N 15 120.056 0.2 . 1 . . . . . 11 LYS N . 52756 1 98 . 1 . 1 11 11 LYS NZ N 15 72.840 0.2 . 1 . . . . . 11 LYS NZ . 52756 1 99 . 1 . 1 12 12 LEU H H 1 9.261 0.02 . 1 . . . . . 12 LEU H . 52756 1 100 . 1 . 1 12 12 LEU HA H 1 5.477 0.02 . 1 . . . . . 12 LEU HA . 52756 1 101 . 1 . 1 12 12 LEU HB2 H 1 2.009 0.02 . 2 . . . . . 12 LEU HB2 . 52756 1 102 . 1 . 1 12 12 LEU HB3 H 1 1.677 0.02 . 2 . . . . . 12 LEU HB3 . 52756 1 103 . 1 . 1 12 12 LEU C C 13 177.005 0.2 . 1 . . . . . 12 LEU C . 52756 1 104 . 1 . 1 12 12 LEU CA C 13 53.364 0.2 . 1 . . . . . 12 LEU CA . 52756 1 105 . 1 . 1 12 12 LEU CB C 13 46.804 0.2 . 1 . . . . . 12 LEU CB . 52756 1 106 . 1 . 1 12 12 LEU N N 15 118.714 0.2 . 1 . . . . . 12 LEU N . 52756 1 107 . 1 . 1 13 13 LYS H H 1 9.525 0.02 . 1 . . . . . 13 LYS H . 52756 1 108 . 1 . 1 13 13 LYS HA H 1 4.633 0.02 . 1 . . . . . 13 LYS HA . 52756 1 109 . 1 . 1 13 13 LYS HB2 H 1 1.680 0.02 . 2 . . . . . 13 LYS HB2 . 52756 1 110 . 1 . 1 13 13 LYS HB3 H 1 1.575 0.02 . 2 . . . . . 13 LYS HB3 . 52756 1 111 . 1 . 1 13 13 LYS C C 13 174.605 0.2 . 1 . . . . . 13 LYS C . 52756 1 112 . 1 . 1 13 13 LYS CA C 13 54.986 0.2 . 1 . . . . . 13 LYS CA . 52756 1 113 . 1 . 1 13 13 LYS CB C 13 35.579 0.13 . 1 . . . . . 13 LYS CB . 52756 1 114 . 1 . 1 13 13 LYS N N 15 120.765 0.2 . 1 . . . . . 13 LYS N . 52756 1 115 . 1 . 1 14 14 TRP H H 1 7.843 0.02 . 1 . . . . . 14 TRP H . 52756 1 116 . 1 . 1 14 14 TRP HA H 1 4.909 0.02 . 1 . . . . . 14 TRP HA . 52756 1 117 . 1 . 1 14 14 TRP HB2 H 1 3.197 0.02 . 2 . . . . . 14 TRP HB2 . 52756 1 118 . 1 . 1 14 14 TRP HB3 H 1 2.504 0.02 . 2 . . . . . 14 TRP HB3 . 52756 1 119 . 1 . 1 14 14 TRP HE1 H 1 9.864 0.02 . 1 . . . . . 14 TRP HE1 . 52756 1 120 . 1 . 1 14 14 TRP C C 13 174.643 0.2 . 1 . . . . . 14 TRP C . 52756 1 121 . 1 . 1 14 14 TRP CA C 13 56.759 0.2 . 1 . . . . . 14 TRP CA . 52756 1 122 . 1 . 1 14 14 TRP CB C 13 31.057 0.2 . 1 . . . . . 14 TRP CB . 52756 1 123 . 1 . 1 14 14 TRP N N 15 119.789 0.2 . 1 . . . . . 14 TRP N . 52756 1 124 . 1 . 1 14 14 TRP NE1 N 15 129.309 0.2 . 1 . . . . . 14 TRP NE1 . 52756 1 125 . 1 . 1 15 15 ASP H H 1 8.549 0.02 . 1 . . . . . 15 ASP H . 52756 1 126 . 1 . 1 15 15 ASP HA H 1 4.516 0.02 . 1 . . . . . 15 ASP HA . 52756 1 127 . 1 . 1 15 15 ASP HB2 H 1 2.644 0.02 . 2 . . . . . 15 ASP HB2 . 52756 1 128 . 1 . 1 15 15 ASP HB3 H 1 2.533 0.02 . 2 . . . . . 15 ASP HB3 . 52756 1 129 . 1 . 1 15 15 ASP C C 13 175.856 0.2 . 1 . . . . . 15 ASP C . 52756 1 130 . 1 . 1 15 15 ASP CA C 13 54.496 0.2 . 1 . . . . . 15 ASP CA . 52756 1 131 . 1 . 1 15 15 ASP CB C 13 41.499 0.06 . 1 . . . . . 15 ASP CB . 52756 1 132 . 1 . 1 15 15 ASP N N 15 121.044 0.2 . 1 . . . . . 15 ASP N . 52756 1 133 . 1 . 1 16 16 ASN HA H 1 4.641 0.02 . 1 . . . . . 16 ASN HA . 52756 1 134 . 1 . 1 16 16 ASN HB2 H 1 2.757 0.02 . 2 . . . . . 16 ASN HB2 . 52756 1 135 . 1 . 1 16 16 ASN HB3 H 1 2.708 0.02 . 2 . . . . . 16 ASN HB3 . 52756 1 136 . 1 . 1 16 16 ASN HD21 H 1 7.545 0.02 . 2 . . . . . 16 ASN HD21 . 52756 1 137 . 1 . 1 16 16 ASN HD22 H 1 6.815 0.02 . 2 . . . . . 16 ASN HD22 . 52756 1 138 . 1 . 1 16 16 ASN C C 13 174.316 0.2 . 1 . . . . . 16 ASN C . 52756 1 139 . 1 . 1 16 16 ASN CA C 13 53.448 0.2 . 1 . . . . . 16 ASN CA . 52756 1 140 . 1 . 1 16 16 ASN CB C 13 38.813 0.2 . 1 . . . . . 16 ASN CB . 52756 1 141 . 1 . 1 16 16 ASN ND2 N 15 112.775 0.2 . 1 . . . . . 16 ASN ND2 . 52756 1 142 . 1 . 1 17 17 GLN H H 1 7.794 0.02 . 1 . . . . . 17 GLN H . 52756 1 143 . 1 . 1 17 17 GLN HA H 1 3.976 0.02 . 1 . . . . . 17 GLN HA . 52756 1 144 . 1 . 1 17 17 GLN HB2 H 1 1.807 0.02 . 2 . . . . . 17 GLN HB2 . 52756 1 145 . 1 . 1 17 17 GLN HB3 H 1 1.650 0.02 . 2 . . . . . 17 GLN HB3 . 52756 1 146 . 1 . 1 17 17 GLN HG2 H 1 2.038 0.02 . 2 . . . . . 17 GLN QG . 52756 1 147 . 1 . 1 17 17 GLN HG3 H 1 2.038 0.02 . 2 . . . . . 17 GLN QG . 52756 1 148 . 1 . 1 17 17 GLN HE21 H 1 7.328 0.02 . 2 . . . . . 17 GLN HE21 . 52756 1 149 . 1 . 1 17 17 GLN HE22 H 1 6.625 0.02 . 2 . . . . . 17 GLN HE22 . 52756 1 150 . 1 . 1 17 17 GLN CA C 13 57.811 0.2 . 1 . . . . . 17 GLN CA . 52756 1 151 . 1 . 1 17 17 GLN CB C 13 30.206 0.2 . 1 . . . . . 17 GLN CB . 52756 1 152 . 1 . 1 17 17 GLN CG C 13 34.042 0.2 . 1 . . . . . 17 GLN CG . 52756 1 153 . 1 . 1 17 17 GLN N N 15 125.244 0.2 . 1 . . . . . 17 GLN N . 52756 1 154 . 1 . 1 17 17 GLN NE2 N 15 111.555 0.2 . 1 . . . . . 17 GLN NE2 . 52756 1 stop_ save_