data_53876 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53876 _Entry.Title ; 1H and 15N resonance assignments of the calmodulin-LL-37 fusion protein in the Ca2+-free state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-06-17 _Entry.Accession_date 2026-06-17 _Entry.Last_release_date 2026-06-17 _Entry.Original_release_date 2026-06-17 _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 ; This entry describes a calmodulin-LL-37 fusion protein with a 20-residue N-terminal insertion containing a hexahistidine tag. The CaM and LL-37 regions are connected by a linker containing the enterokinase recognition sequence DDDDK. ; _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 Mitsuki Shibagaki . . . 0000-0001-9701-6583 53876 2 Hiroyuki Kumeta . . . 0000-0003-3713-2122 53876 3 Tomoyasu Aizawa . . . 0000-0001-9134-7576 53876 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53876 spectral_peak_list 1 53876 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 104 53876 '1H chemical shifts' 104 53876 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 . . 2026-09-18 . original BMRB . 53876 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53875 '1H, 15N, and 13C resonance assignments of the calmodulin-LL-37 fusion protein in the Ca2+-bound state' 53876 BMRB 53877 '1H and 15N resonance assignments of the calmodulin in the Ca2+-bound state' 53876 BMRB 53878 '1H and 15N resonance assignments of the calmodulin in the Ca2+-free state' 53876 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53876 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42727664 _Citation.DOI 10.1016/j.ijbiomac.2026.154370 _Citation.Full_citation . _Citation.Title ; Calmodulin-tagging prevents aggregation and facilitates the proteolytic release of the recombinant human cathelicidin LL-37 by accommodating its hydrophobic regions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full . _Citation.Journal_volume 382 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0003 _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 154370 _Citation.Page_last 154370 _Citation.Year 2026 _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 Mitsuki Shibagaki . . . . 53876 1 2 Jeremia Chrisnanto . O. . . 53876 1 3 Dessalegn Tefera . A. . . 53876 1 4 Hiroyuki Kumeta . . . . 53876 1 5 Kosuke Maeda . . . . 53876 1 6 Kotaro Tsukioka . . . . 53876 1 7 Waka Ueda . . . . 53876 1 8 Fumi Hirai . . . . 53876 1 9 Yasuhiro Kumaki . . . . 53876 1 10 Sakae Tsuda . . . . 53876 1 11 Tatsuya Arai . . . . 53876 1 12 Tomoyasu Aizawa . . . . 53876 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID LL-37 53876 1 MD 53876 1 NMR 53876 1 aggregation 53876 1 calmodulin 53876 1 'protein solubilization' 53876 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53876 _Assembly.ID 1 _Assembly.Name 'calmodulin-LL-37 fusion protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 24279.96 _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 'calmodulin-LL-37 fusion protein' 1 $entity_1 . . yes native no no . . . 53876 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53876 _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 ; MGSSHHHHHHSSGLVPRGSH MADQLTEEQIAEFKEAFSLF DKDGDGTITTKELGTVMRSL GQNPTEAELQDMINEVDADG NGTIDFPEFLTMMARKMKDT DSEEEIREAFRVFDKDGNGY ISAAELRHVMTNLGEKLTDE EVDEMIREADIDGDGQVNYE EFVQMMTAKGGTDDDDKLLG DFFRKSKEKIGKEFKRIVQR IKDFLRNLVPRTES ; _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 214 _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 . _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 . 53876 1 2 . GLY . 53876 1 3 . SER . 53876 1 4 . SER . 53876 1 5 . HIS . 53876 1 6 . HIS . 53876 1 7 . HIS . 53876 1 8 . HIS . 53876 1 9 . HIS . 53876 1 10 . HIS . 53876 1 11 . SER . 53876 1 12 . SER . 53876 1 13 . GLY . 53876 1 14 . LEU . 53876 1 15 . VAL . 53876 1 16 . PRO . 53876 1 17 . ARG . 53876 1 18 . GLY . 53876 1 19 . SER . 53876 1 20 . HIS . 53876 1 21 . MET . 53876 1 22 . ALA . 53876 1 23 . ASP . 53876 1 24 . GLN . 53876 1 25 . LEU . 53876 1 26 . THR . 53876 1 27 . GLU . 53876 1 28 . GLU . 53876 1 29 . GLN . 53876 1 30 . ILE . 53876 1 31 . ALA . 53876 1 32 . GLU . 53876 1 33 . PHE . 53876 1 34 . LYS . 53876 1 35 . GLU . 53876 1 36 . ALA . 53876 1 37 . PHE . 53876 1 38 . SER . 53876 1 39 . LEU . 53876 1 40 . PHE . 53876 1 41 . ASP . 53876 1 42 . LYS . 53876 1 43 . ASP . 53876 1 44 . GLY . 53876 1 45 . ASP . 53876 1 46 . GLY . 53876 1 47 . THR . 53876 1 48 . ILE . 53876 1 49 . THR . 53876 1 50 . THR . 53876 1 51 . LYS . 53876 1 52 . GLU . 53876 1 53 . LEU . 53876 1 54 . GLY . 53876 1 55 . THR . 53876 1 56 . VAL . 53876 1 57 . MET . 53876 1 58 . ARG . 53876 1 59 . SER . 53876 1 60 . LEU . 53876 1 61 . GLY . 53876 1 62 . GLN . 53876 1 63 . ASN . 53876 1 64 . PRO . 53876 1 65 . THR . 53876 1 66 . GLU . 53876 1 67 . ALA . 53876 1 68 . GLU . 53876 1 69 . LEU . 53876 1 70 . GLN . 53876 1 71 . ASP . 53876 1 72 . MET . 53876 1 73 . ILE . 53876 1 74 . ASN . 53876 1 75 . GLU . 53876 1 76 . VAL . 53876 1 77 . ASP . 53876 1 78 . ALA . 53876 1 79 . ASP . 53876 1 80 . GLY . 53876 1 81 . ASN . 53876 1 82 . GLY . 53876 1 83 . THR . 53876 1 84 . ILE . 53876 1 85 . ASP . 53876 1 86 . PHE . 53876 1 87 . PRO . 53876 1 88 . GLU . 53876 1 89 . PHE . 53876 1 90 . LEU . 53876 1 91 . THR . 53876 1 92 . MET . 53876 1 93 . MET . 53876 1 94 . ALA . 53876 1 95 . ARG . 53876 1 96 . LYS . 53876 1 97 . MET . 53876 1 98 . LYS . 53876 1 99 . ASP . 53876 1 100 . THR . 53876 1 101 . ASP . 53876 1 102 . SER . 53876 1 103 . GLU . 53876 1 104 . GLU . 53876 1 105 . GLU . 53876 1 106 . ILE . 53876 1 107 . ARG . 53876 1 108 . GLU . 53876 1 109 . ALA . 53876 1 110 . PHE . 53876 1 111 . ARG . 53876 1 112 . VAL . 53876 1 113 . PHE . 53876 1 114 . ASP . 53876 1 115 . LYS . 53876 1 116 . ASP . 53876 1 117 . GLY . 53876 1 118 . ASN . 53876 1 119 . GLY . 53876 1 120 . TYR . 53876 1 121 . ILE . 53876 1 122 . SER . 53876 1 123 . ALA . 53876 1 124 . ALA . 53876 1 125 . GLU . 53876 1 126 . LEU . 53876 1 127 . ARG . 53876 1 128 . HIS . 53876 1 129 . VAL . 53876 1 130 . MET . 53876 1 131 . THR . 53876 1 132 . ASN . 53876 1 133 . LEU . 53876 1 134 . GLY . 53876 1 135 . GLU . 53876 1 136 . LYS . 53876 1 137 . LEU . 53876 1 138 . THR . 53876 1 139 . ASP . 53876 1 140 . GLU . 53876 1 141 . GLU . 53876 1 142 . VAL . 53876 1 143 . ASP . 53876 1 144 . GLU . 53876 1 145 . MET . 53876 1 146 . ILE . 53876 1 147 . ARG . 53876 1 148 . GLU . 53876 1 149 . ALA . 53876 1 150 . ASP . 53876 1 151 . ILE . 53876 1 152 . ASP . 53876 1 153 . GLY . 53876 1 154 . ASP . 53876 1 155 . GLY . 53876 1 156 . GLN . 53876 1 157 . VAL . 53876 1 158 . ASN . 53876 1 159 . TYR . 53876 1 160 . GLU . 53876 1 161 . GLU . 53876 1 162 . PHE . 53876 1 163 . VAL . 53876 1 164 . GLN . 53876 1 165 . MET . 53876 1 166 . MET . 53876 1 167 . THR . 53876 1 168 . ALA . 53876 1 169 . LYS . 53876 1 170 . GLY . 53876 1 171 . GLY . 53876 1 172 . THR . 53876 1 173 . ASP . 53876 1 174 . ASP . 53876 1 175 . ASP . 53876 1 176 . ASP . 53876 1 177 . LYS . 53876 1 178 . LEU . 53876 1 179 . LEU . 53876 1 180 . GLY . 53876 1 181 . ASP . 53876 1 182 . PHE . 53876 1 183 . PHE . 53876 1 184 . ARG . 53876 1 185 . LYS . 53876 1 186 . SER . 53876 1 187 . LYS . 53876 1 188 . GLU . 53876 1 189 . LYS . 53876 1 190 . ILE . 53876 1 191 . GLY . 53876 1 192 . LYS . 53876 1 193 . GLU . 53876 1 194 . PHE . 53876 1 195 . LYS . 53876 1 196 . ARG . 53876 1 197 . ILE . 53876 1 198 . VAL . 53876 1 199 . GLN . 53876 1 200 . ARG . 53876 1 201 . ILE . 53876 1 202 . LYS . 53876 1 203 . ASP . 53876 1 204 . PHE . 53876 1 205 . LEU . 53876 1 206 . ARG . 53876 1 207 . ASN . 53876 1 208 . LEU . 53876 1 209 . VAL . 53876 1 210 . PRO . 53876 1 211 . ARG . 53876 1 212 . THR . 53876 1 213 . GLU . 53876 1 214 . SER . 53876 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 53876 1 . GLY 2 2 53876 1 . SER 3 3 53876 1 . SER 4 4 53876 1 . HIS 5 5 53876 1 . HIS 6 6 53876 1 . HIS 7 7 53876 1 . HIS 8 8 53876 1 . HIS 9 9 53876 1 . HIS 10 10 53876 1 . SER 11 11 53876 1 . SER 12 12 53876 1 . GLY 13 13 53876 1 . LEU 14 14 53876 1 . VAL 15 15 53876 1 . PRO 16 16 53876 1 . ARG 17 17 53876 1 . GLY 18 18 53876 1 . SER 19 19 53876 1 . HIS 20 20 53876 1 . MET 21 21 53876 1 . ALA 22 22 53876 1 . ASP 23 23 53876 1 . GLN 24 24 53876 1 . LEU 25 25 53876 1 . THR 26 26 53876 1 . GLU 27 27 53876 1 . GLU 28 28 53876 1 . GLN 29 29 53876 1 . ILE 30 30 53876 1 . ALA 31 31 53876 1 . GLU 32 32 53876 1 . PHE 33 33 53876 1 . LYS 34 34 53876 1 . GLU 35 35 53876 1 . ALA 36 36 53876 1 . PHE 37 37 53876 1 . SER 38 38 53876 1 . LEU 39 39 53876 1 . PHE 40 40 53876 1 . ASP 41 41 53876 1 . LYS 42 42 53876 1 . ASP 43 43 53876 1 . GLY 44 44 53876 1 . ASP 45 45 53876 1 . GLY 46 46 53876 1 . THR 47 47 53876 1 . ILE 48 48 53876 1 . THR 49 49 53876 1 . THR 50 50 53876 1 . LYS 51 51 53876 1 . GLU 52 52 53876 1 . LEU 53 53 53876 1 . GLY 54 54 53876 1 . THR 55 55 53876 1 . VAL 56 56 53876 1 . MET 57 57 53876 1 . ARG 58 58 53876 1 . SER 59 59 53876 1 . LEU 60 60 53876 1 . GLY 61 61 53876 1 . GLN 62 62 53876 1 . ASN 63 63 53876 1 . PRO 64 64 53876 1 . THR 65 65 53876 1 . GLU 66 66 53876 1 . ALA 67 67 53876 1 . GLU 68 68 53876 1 . LEU 69 69 53876 1 . GLN 70 70 53876 1 . ASP 71 71 53876 1 . MET 72 72 53876 1 . ILE 73 73 53876 1 . ASN 74 74 53876 1 . GLU 75 75 53876 1 . VAL 76 76 53876 1 . ASP 77 77 53876 1 . ALA 78 78 53876 1 . ASP 79 79 53876 1 . GLY 80 80 53876 1 . ASN 81 81 53876 1 . GLY 82 82 53876 1 . THR 83 83 53876 1 . ILE 84 84 53876 1 . ASP 85 85 53876 1 . PHE 86 86 53876 1 . PRO 87 87 53876 1 . GLU 88 88 53876 1 . PHE 89 89 53876 1 . LEU 90 90 53876 1 . THR 91 91 53876 1 . MET 92 92 53876 1 . MET 93 93 53876 1 . ALA 94 94 53876 1 . ARG 95 95 53876 1 . LYS 96 96 53876 1 . MET 97 97 53876 1 . LYS 98 98 53876 1 . ASP 99 99 53876 1 . THR 100 100 53876 1 . ASP 101 101 53876 1 . SER 102 102 53876 1 . GLU 103 103 53876 1 . GLU 104 104 53876 1 . GLU 105 105 53876 1 . ILE 106 106 53876 1 . ARG 107 107 53876 1 . GLU 108 108 53876 1 . ALA 109 109 53876 1 . PHE 110 110 53876 1 . ARG 111 111 53876 1 . VAL 112 112 53876 1 . PHE 113 113 53876 1 . ASP 114 114 53876 1 . LYS 115 115 53876 1 . ASP 116 116 53876 1 . GLY 117 117 53876 1 . ASN 118 118 53876 1 . GLY 119 119 53876 1 . TYR 120 120 53876 1 . ILE 121 121 53876 1 . SER 122 122 53876 1 . ALA 123 123 53876 1 . ALA 124 124 53876 1 . GLU 125 125 53876 1 . LEU 126 126 53876 1 . ARG 127 127 53876 1 . HIS 128 128 53876 1 . VAL 129 129 53876 1 . MET 130 130 53876 1 . THR 131 131 53876 1 . ASN 132 132 53876 1 . LEU 133 133 53876 1 . GLY 134 134 53876 1 . GLU 135 135 53876 1 . LYS 136 136 53876 1 . LEU 137 137 53876 1 . THR 138 138 53876 1 . ASP 139 139 53876 1 . GLU 140 140 53876 1 . GLU 141 141 53876 1 . VAL 142 142 53876 1 . ASP 143 143 53876 1 . GLU 144 144 53876 1 . MET 145 145 53876 1 . ILE 146 146 53876 1 . ARG 147 147 53876 1 . GLU 148 148 53876 1 . ALA 149 149 53876 1 . ASP 150 150 53876 1 . ILE 151 151 53876 1 . ASP 152 152 53876 1 . GLY 153 153 53876 1 . ASP 154 154 53876 1 . GLY 155 155 53876 1 . GLN 156 156 53876 1 . VAL 157 157 53876 1 . ASN 158 158 53876 1 . TYR 159 159 53876 1 . GLU 160 160 53876 1 . GLU 161 161 53876 1 . PHE 162 162 53876 1 . VAL 163 163 53876 1 . GLN 164 164 53876 1 . MET 165 165 53876 1 . MET 166 166 53876 1 . THR 167 167 53876 1 . ALA 168 168 53876 1 . LYS 169 169 53876 1 . GLY 170 170 53876 1 . GLY 171 171 53876 1 . THR 172 172 53876 1 . ASP 173 173 53876 1 . ASP 174 174 53876 1 . ASP 175 175 53876 1 . ASP 176 176 53876 1 . LYS 177 177 53876 1 . LEU 178 178 53876 1 . LEU 179 179 53876 1 . GLY 180 180 53876 1 . ASP 181 181 53876 1 . PHE 182 182 53876 1 . PHE 183 183 53876 1 . ARG 184 184 53876 1 . LYS 185 185 53876 1 . SER 186 186 53876 1 . LYS 187 187 53876 1 . GLU 188 188 53876 1 . LYS 189 189 53876 1 . ILE 190 190 53876 1 . GLY 191 191 53876 1 . LYS 192 192 53876 1 . GLU 193 193 53876 1 . PHE 194 194 53876 1 . LYS 195 195 53876 1 . ARG 196 196 53876 1 . ILE 197 197 53876 1 . VAL 198 198 53876 1 . GLN 199 199 53876 1 . ARG 200 200 53876 1 . ILE 201 201 53876 1 . LYS 202 202 53876 1 . ASP 203 203 53876 1 . PHE 204 204 53876 1 . LEU 205 205 53876 1 . ARG 206 206 53876 1 . ASN 207 207 53876 1 . LEU 208 208 53876 1 . VAL 209 209 53876 1 . PRO 210 210 53876 1 . ARG 211 211 53876 1 . THR 212 212 53876 1 . GLU 213 213 53876 1 . SER 214 214 53876 1 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 53876 _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 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . calmodulin 'calmodulin moiety of fusion protein' 53876 1 2 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . CAMP 'LL-37 moiety of fusion protein' 53876 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 53876 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET15b . . . 53876 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53876 _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 'calmodulin-LL-37 fusion protein' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.1 . . mM . . . . 53876 1 2 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 53876 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 53876 1 4 EDTA 'natural abundance' . . . . . . 30 . . mM . . . . 53876 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 53876 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 53876 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 53876 1 pressure 1 . atm 53876 1 temperature 298.15 . K 53876 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53876 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53876 1 processing . 53876 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53876 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details 'powered by Sparky 3.190' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53876 2 'peak picking' . 53876 2 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 53876 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AVANCE NEO 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 53876 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53876 1 2 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53876 1 3 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53876 1 4 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53876 1 5 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53876 1 6 '3D CBCA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53876 1 7 '3D C(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53876 1 8 '3D 1H-15N NOESY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53876 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 53876 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ref_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 0.00 na indirect 0.251449530 . . . . . 53876 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53876 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53876 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 53876 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53876 1 2 '3D HNCO' . . . 53876 1 3 '3D HNCA' . . . 53876 1 4 '3D HN(CO)CA' . . . 53876 1 5 '3D HNCACB' . . . 53876 1 6 '3D CBCA(CO)NH' . . . 53876 1 7 '3D C(CO)NH' . . . 53876 1 8 '3D 1H-15N NOESY' . . . 53876 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 . . 53876 1 2 $software_2 . . 53876 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 13 13 GLY H H 1 8.397 0.003 . . . . . . . 13 G HN . 53876 1 2 . 1 . 1 13 13 GLY N N 15 110.490 0.09 . . . . . . . 13 G N . 53876 1 3 . 1 . 1 14 14 LEU H H 1 8.055 0.003 . . . . . . . 14 L HN . 53876 1 4 . 1 . 1 14 14 LEU N N 15 121.368 0.09 . . . . . . . 14 L N . 53876 1 5 . 1 . 1 15 15 VAL H H 1 8.053 0.003 . . . . . . . 15 V HN . 53876 1 6 . 1 . 1 15 15 VAL N N 15 121.707 0.09 . . . . . . . 15 V N . 53876 1 7 . 1 . 1 17 17 ARG H H 1 8.491 0.003 . . . . . . . 17 R HN . 53876 1 8 . 1 . 1 17 17 ARG N N 15 121.876 0.09 . . . . . . . 17 R N . 53876 1 9 . 1 . 1 18 18 GLY H H 1 8.525 0.003 . . . . . . . 18 G HN . 53876 1 10 . 1 . 1 18 18 GLY N N 15 110.216 0.09 . . . . . . . 18 G N . 53876 1 11 . 1 . 1 19 19 SER H H 1 8.188 0.003 . . . . . . . 19 S HN . 53876 1 12 . 1 . 1 19 19 SER N N 15 115.429 0.09 . . . . . . . 19 S N . 53876 1 13 . 1 . 1 22 22 ALA H H 1 8.384 0.003 . . . . . . . 22 A HN . 53876 1 14 . 1 . 1 22 22 ALA N N 15 123.139 0.09 . . . . . . . 22 A N . 53876 1 15 . 1 . 1 23 23 ASP H H 1 8.071 0.003 . . . . . . . 23 D HN . 53876 1 16 . 1 . 1 23 23 ASP N N 15 117.384 0.09 . . . . . . . 23 D N . 53876 1 17 . 1 . 1 24 24 GLN H H 1 7.958 0.003 . . . . . . . 24 Q HN . 53876 1 18 . 1 . 1 24 24 GLN N N 15 117.533 0.09 . . . . . . . 24 Q N . 53876 1 19 . 1 . 1 25 25 LEU H H 1 7.829 0.003 . . . . . . . 25 L HN . 53876 1 20 . 1 . 1 25 25 LEU N N 15 120.732 0.09 . . . . . . . 25 L N . 53876 1 21 . 1 . 1 26 26 THR H H 1 8.769 0.003 . . . . . . . 26 T HN . 53876 1 22 . 1 . 1 26 26 THR N N 15 112.662 0.09 . . . . . . . 26 T N . 53876 1 23 . 1 . 1 27 27 GLU H H 1 9.037 0.003 . . . . . . . 27 E HN . 53876 1 24 . 1 . 1 27 27 GLU N N 15 120.506 0.09 . . . . . . . 27 E N . 53876 1 25 . 1 . 1 28 28 GLU H H 1 8.746 0.003 . . . . . . . 28 E HN . 53876 1 26 . 1 . 1 28 28 GLU N N 15 119.340 0.09 . . . . . . . 28 E N . 53876 1 27 . 1 . 1 29 29 GLN H H 1 7.740 0.003 . . . . . . . 29 Q HN . 53876 1 28 . 1 . 1 29 29 GLN N N 15 120.611 0.09 . . . . . . . 29 Q N . 53876 1 29 . 1 . 1 30 30 ILE H H 1 8.251 0.003 . . . . . . . 30 I HN . 53876 1 30 . 1 . 1 30 30 ILE N N 15 118.514 0.09 . . . . . . . 30 I N . 53876 1 31 . 1 . 1 31 31 ALA H H 1 7.973 0.003 . . . . . . . 31 A HN . 53876 1 32 . 1 . 1 31 31 ALA N N 15 120.670 0.09 . . . . . . . 31 A N . 53876 1 33 . 1 . 1 32 32 GLU H H 1 7.809 0.003 . . . . . . . 32 E HN . 53876 1 34 . 1 . 1 32 32 GLU N N 15 120.239 0.09 . . . . . . . 32 E N . 53876 1 35 . 1 . 1 33 33 PHE H H 1 8.780 0.003 . . . . . . . 33 F HN . 53876 1 36 . 1 . 1 33 33 PHE N N 15 120.268 0.09 . . . . . . . 33 F N . 53876 1 37 . 1 . 1 34 34 LYS H H 1 9.267 0.003 . . . . . . . 34 K HN . 53876 1 38 . 1 . 1 34 34 LYS N N 15 121.592 0.09 . . . . . . . 34 K N . 53876 1 39 . 1 . 1 35 35 GLU H H 1 8.097 0.003 . . . . . . . 35 E HN . 53876 1 40 . 1 . 1 35 35 GLU N N 15 120.626 0.09 . . . . . . . 35 E N . 53876 1 41 . 1 . 1 36 36 ALA H H 1 7.639 0.003 . . . . . . . 36 A HN . 53876 1 42 . 1 . 1 36 36 ALA N N 15 120.902 0.09 . . . . . . . 36 A N . 53876 1 43 . 1 . 1 37 37 PHE H H 1 8.522 0.003 . . . . . . . 37 F HN . 53876 1 44 . 1 . 1 37 37 PHE N N 15 117.872 0.09 . . . . . . . 37 F N . 53876 1 45 . 1 . 1 38 38 SER H H 1 8.471 0.003 . . . . . . . 38 S HN . 53876 1 46 . 1 . 1 38 38 SER N N 15 111.162 0.09 . . . . . . . 38 S N . 53876 1 47 . 1 . 1 39 39 LEU H H 1 7.380 0.003 . . . . . . . 39 L HN . 53876 1 48 . 1 . 1 39 39 LEU N N 15 121.286 0.09 . . . . . . . 39 L N . 53876 1 49 . 1 . 1 40 40 PHE H H 1 7.390 0.003 . . . . . . . 40 F HN . 53876 1 50 . 1 . 1 40 40 PHE N N 15 114.785 0.09 . . . . . . . 40 F N . 53876 1 51 . 1 . 1 41 41 ASP H H 1 7.323 0.003 . . . . . . . 41 D HN . 53876 1 52 . 1 . 1 41 41 ASP N N 15 122.740 0.09 . . . . . . . 41 D N . 53876 1 53 . 1 . 1 42 42 LYS H H 1 8.039 0.003 . . . . . . . 42 K HN . 53876 1 54 . 1 . 1 42 42 LYS N N 15 123.643 0.09 . . . . . . . 42 K N . 53876 1 55 . 1 . 1 43 43 ASP H H 1 8.637 0.003 . . . . . . . 43 D HN . 53876 1 56 . 1 . 1 43 43 ASP N N 15 116.793 0.09 . . . . . . . 43 D N . 53876 1 57 . 1 . 1 44 44 GLY H H 1 7.991 0.003 . . . . . . . 44 G HN . 53876 1 58 . 1 . 1 44 44 GLY N N 15 110.659 0.09 . . . . . . . 44 G N . 53876 1 59 . 1 . 1 45 45 ASP H H 1 8.768 0.003 . . . . . . . 45 D HN . 53876 1 60 . 1 . 1 45 45 ASP N N 15 121.099 0.09 . . . . . . . 45 D N . 53876 1 61 . 1 . 1 46 46 GLY H H 1 10.276 0.003 . . . . . . . 46 G HN . 53876 1 62 . 1 . 1 46 46 GLY N N 15 112.423 0.09 . . . . . . . 46 G N . 53876 1 63 . 1 . 1 47 47 THR H H 1 7.730 0.003 . . . . . . . 47 T HN . 53876 1 64 . 1 . 1 47 47 THR N N 15 110.370 0.09 . . . . . . . 47 T N . 53876 1 65 . 1 . 1 48 48 ILE H H 1 8.338 0.003 . . . . . . . 48 I HN . 53876 1 66 . 1 . 1 48 48 ILE N N 15 111.111 0.09 . . . . . . . 48 I N . 53876 1 67 . 1 . 1 49 49 THR H H 1 8.335 0.003 . . . . . . . 49 T HN . 53876 1 68 . 1 . 1 49 49 THR N N 15 110.965 0.09 . . . . . . . 49 T N . 53876 1 69 . 1 . 1 50 50 THR H H 1 8.329 0.003 . . . . . . . 50 T HN . 53876 1 70 . 1 . 1 50 50 THR N N 15 112.724 0.09 . . . . . . . 50 T N . 53876 1 71 . 1 . 1 51 51 LYS H H 1 7.659 0.003 . . . . . . . 51 K HN . 53876 1 72 . 1 . 1 51 51 LYS N N 15 119.138 0.09 . . . . . . . 51 K N . 53876 1 73 . 1 . 1 52 52 GLU H H 1 7.527 0.003 . . . . . . . 52 E HN . 53876 1 74 . 1 . 1 52 52 GLU N N 15 117.542 0.09 . . . . . . . 52 E N . 53876 1 75 . 1 . 1 53 53 LEU H H 1 7.352 0.003 . . . . . . . 53 L HN . 53876 1 76 . 1 . 1 53 53 LEU N N 15 121.116 0.09 . . . . . . . 53 L N . 53876 1 77 . 1 . 1 54 54 GLY H H 1 8.826 0.003 . . . . . . . 54 G HN . 53876 1 78 . 1 . 1 54 54 GLY N N 15 105.666 0.09 . . . . . . . 54 G N . 53876 1 79 . 1 . 1 55 55 THR H H 1 7.542 0.003 . . . . . . . 55 T HN . 53876 1 80 . 1 . 1 55 55 THR N N 15 118.546 0.09 . . . . . . . 55 T N . 53876 1 81 . 1 . 1 56 56 VAL H H 1 7.967 0.003 . . . . . . . 56 V HN . 53876 1 82 . 1 . 1 56 56 VAL N N 15 122.852 0.09 . . . . . . . 56 V N . 53876 1 83 . 1 . 1 57 57 MET H H 1 8.460 0.003 . . . . . . . 57 M HN . 53876 1 84 . 1 . 1 57 57 MET N N 15 118.722 0.09 . . . . . . . 57 M N . 53876 1 85 . 1 . 1 58 58 ARG H H 1 8.514 0.003 . . . . . . . 58 R HN . 53876 1 86 . 1 . 1 58 58 ARG N N 15 119.626 0.09 . . . . . . . 58 R N . 53876 1 87 . 1 . 1 59 59 SER H H 1 8.122 0.003 . . . . . . . 59 S HN . 53876 1 88 . 1 . 1 59 59 SER N N 15 119.212 0.09 . . . . . . . 59 S N . 53876 1 89 . 1 . 1 60 60 LEU H H 1 7.350 0.003 . . . . . . . 60 L HN . 53876 1 90 . 1 . 1 60 60 LEU N N 15 121.294 0.09 . . . . . . . 60 L N . 53876 1 91 . 1 . 1 61 61 GLY H H 1 7.924 0.003 . . . . . . . 61 G HN . 53876 1 92 . 1 . 1 61 61 GLY N N 15 107.282 0.09 . . . . . . . 61 G N . 53876 1 93 . 1 . 1 62 62 GLN H H 1 7.802 0.003 . . . . . . . 62 Q HN . 53876 1 94 . 1 . 1 62 62 GLN N N 15 117.963 0.09 . . . . . . . 62 Q N . 53876 1 95 . 1 . 1 63 63 ASN H H 1 8.674 0.003 . . . . . . . 63 N HN . 53876 1 96 . 1 . 1 63 63 ASN N N 15 116.822 0.09 . . . . . . . 63 N N . 53876 1 97 . 1 . 1 65 65 THR H H 1 8.788 0.003 . . . . . . . 65 T HN . 53876 1 98 . 1 . 1 65 65 THR N N 15 113.377 0.09 . . . . . . . 65 T N . 53876 1 99 . 1 . 1 66 66 GLU H H 1 8.870 0.003 . . . . . . . 66 E HN . 53876 1 100 . 1 . 1 66 66 GLU N N 15 120.706 0.09 . . . . . . . 66 E N . 53876 1 101 . 1 . 1 67 67 ALA H H 1 8.334 0.003 . . . . . . . 67 A HN . 53876 1 102 . 1 . 1 67 67 ALA N N 15 121.148 0.09 . . . . . . . 67 A N . 53876 1 103 . 1 . 1 68 68 GLU H H 1 7.747 0.003 . . . . . . . 68 E HN . 53876 1 104 . 1 . 1 68 68 GLU N N 15 119.074 0.09 . . . . . . . 68 E N . 53876 1 105 . 1 . 1 69 69 LEU H H 1 8.344 0.003 . . . . . . . 69 L HN . 53876 1 106 . 1 . 1 69 69 LEU N N 15 120.293 0.09 . . . . . . . 69 L N . 53876 1 107 . 1 . 1 70 70 GLN H H 1 8.095 0.003 . . . . . . . 70 Q HN . 53876 1 108 . 1 . 1 70 70 GLN N N 15 117.788 0.09 . . . . . . . 70 Q N . 53876 1 109 . 1 . 1 71 71 ASP H H 1 7.854 0.003 . . . . . . . 71 D HN . 53876 1 110 . 1 . 1 71 71 ASP N N 15 119.132 0.09 . . . . . . . 71 D N . 53876 1 111 . 1 . 1 72 72 MET H H 1 7.964 0.003 . . . . . . . 72 M HN . 53876 1 112 . 1 . 1 72 72 MET N N 15 119.232 0.09 . . . . . . . 72 M N . 53876 1 113 . 1 . 1 73 73 ILE H H 1 8.364 0.003 . . . . . . . 73 I HN . 53876 1 114 . 1 . 1 73 73 ILE N N 15 119.253 0.09 . . . . . . . 73 I N . 53876 1 115 . 1 . 1 74 74 ASN H H 1 8.274 0.003 . . . . . . . 74 N HN . 53876 1 116 . 1 . 1 74 74 ASN N N 15 117.629 0.09 . . . . . . . 74 N N . 53876 1 117 . 1 . 1 75 75 GLU H H 1 7.598 0.003 . . . . . . . 75 E HN . 53876 1 118 . 1 . 1 75 75 GLU N N 15 117.590 0.09 . . . . . . . 75 E N . 53876 1 119 . 1 . 1 76 76 VAL H H 1 7.644 0.003 . . . . . . . 76 V HN . 53876 1 120 . 1 . 1 76 76 VAL N N 15 113.346 0.09 . . . . . . . 76 V N . 53876 1 121 . 1 . 1 77 77 ASP H H 1 8.485 0.003 . . . . . . . 77 D HN . 53876 1 122 . 1 . 1 77 77 ASP N N 15 122.196 0.09 . . . . . . . 77 D N . 53876 1 123 . 1 . 1 78 78 ALA H H 1 8.149 0.003 . . . . . . . 78 A HN . 53876 1 124 . 1 . 1 78 78 ALA N N 15 125.157 0.09 . . . . . . . 78 A N . 53876 1 125 . 1 . 1 79 79 ASP H H 1 8.437 0.003 . . . . . . . 79 D HN . 53876 1 126 . 1 . 1 79 79 ASP N N 15 115.073 0.09 . . . . . . . 79 D N . 53876 1 127 . 1 . 1 80 80 GLY H H 1 7.925 0.003 . . . . . . . 80 G HN . 53876 1 128 . 1 . 1 80 80 GLY N N 15 109.211 0.09 . . . . . . . 80 G N . 53876 1 129 . 1 . 1 81 81 ASN H H 1 9.243 0.003 . . . . . . . 81 N HN . 53876 1 130 . 1 . 1 81 81 ASN N N 15 119.937 0.09 . . . . . . . 81 N N . 53876 1 131 . 1 . 1 82 82 GLY H H 1 9.988 0.003 . . . . . . . 82 G HN . 53876 1 132 . 1 . 1 82 82 GLY N N 15 110.425 0.09 . . . . . . . 82 G N . 53876 1 133 . 1 . 1 83 83 THR H H 1 7.602 0.003 . . . . . . . 83 T HN . 53876 1 134 . 1 . 1 83 83 THR N N 15 111.036 0.09 . . . . . . . 83 T N . 53876 1 135 . 1 . 1 84 84 ILE H H 1 8.915 0.003 . . . . . . . 84 I HN . 53876 1 136 . 1 . 1 84 84 ILE N N 15 118.916 0.09 . . . . . . . 84 I N . 53876 1 137 . 1 . 1 85 85 ASP H H 1 8.647 0.003 . . . . . . . 85 D HN . 53876 1 138 . 1 . 1 85 85 ASP N N 15 124.874 0.09 . . . . . . . 85 D N . 53876 1 139 . 1 . 1 86 86 PHE H H 1 8.641 0.003 . . . . . . . 86 F HN . 53876 1 140 . 1 . 1 86 86 PHE N N 15 118.750 0.09 . . . . . . . 86 F N . 53876 1 141 . 1 . 1 88 88 GLU H H 1 8.091 0.003 . . . . . . . 88 E HN . 53876 1 142 . 1 . 1 88 88 GLU N N 15 117.944 0.09 . . . . . . . 88 E N . 53876 1 143 . 1 . 1 89 89 PHE H H 1 8.489 0.003 . . . . . . . 89 F HN . 53876 1 144 . 1 . 1 89 89 PHE N N 15 122.419 0.09 . . . . . . . 89 F N . 53876 1 145 . 1 . 1 90 90 LEU H H 1 8.486 0.003 . . . . . . . 90 L HN . 53876 1 146 . 1 . 1 90 90 LEU N N 15 118.773 0.09 . . . . . . . 90 L N . 53876 1 147 . 1 . 1 91 91 THR H H 1 7.713 0.003 . . . . . . . 91 T HN . 53876 1 148 . 1 . 1 91 91 THR N N 15 115.065 0.09 . . . . . . . 91 T N . 53876 1 149 . 1 . 1 92 92 MET H H 1 7.743 0.003 . . . . . . . 92 M HN . 53876 1 150 . 1 . 1 92 92 MET N N 15 121.267 0.09 . . . . . . . 92 M N . 53876 1 151 . 1 . 1 93 93 MET H H 1 8.004 0.003 . . . . . . . 93 M HN . 53876 1 152 . 1 . 1 93 93 MET N N 15 117.564 0.09 . . . . . . . 93 M N . 53876 1 153 . 1 . 1 94 94 ALA H H 1 8.354 0.003 . . . . . . . 94 A HN . 53876 1 154 . 1 . 1 94 94 ALA N N 15 121.358 0.09 . . . . . . . 94 A N . 53876 1 155 . 1 . 1 95 95 ARG H H 1 7.609 0.003 . . . . . . . 95 R HN . 53876 1 156 . 1 . 1 95 95 ARG N N 15 116.729 0.09 . . . . . . . 95 R N . 53876 1 157 . 1 . 1 96 96 LYS H H 1 7.718 0.003 . . . . . . . 96 K HN . 53876 1 158 . 1 . 1 96 96 LYS N N 15 118.379 0.09 . . . . . . . 96 K N . 53876 1 159 . 1 . 1 97 97 MET H H 1 8.003 0.003 . . . . . . . 97 M HN . 53876 1 160 . 1 . 1 97 97 MET N N 15 118.045 0.09 . . . . . . . 97 M N . 53876 1 161 . 1 . 1 98 98 LYS H H 1 7.724 0.003 . . . . . . . 98 K HN . 53876 1 162 . 1 . 1 98 98 LYS N N 15 120.045 0.09 . . . . . . . 98 K N . 53876 1 163 . 1 . 1 99 99 ASP H H 1 8.273 0.003 . . . . . . . 99 D HN . 53876 1 164 . 1 . 1 99 99 ASP N N 15 121.815 0.09 . . . . . . . 99 D N . 53876 1 165 . 1 . 1 100 100 THR H H 1 8.126 0.003 . . . . . . . 100 T HN . 53876 1 166 . 1 . 1 100 100 THR N N 15 114.955 0.09 . . . . . . . 100 T N . 53876 1 167 . 1 . 1 101 101 ASP H H 1 8.442 0.003 . . . . . . . 101 D HN . 53876 1 168 . 1 . 1 101 101 ASP N N 15 123.304 0.09 . . . . . . . 101 D N . 53876 1 169 . 1 . 1 102 102 SER H H 1 8.439 0.003 . . . . . . . 102 S HN . 53876 1 170 . 1 . 1 102 102 SER N N 15 117.114 0.09 . . . . . . . 102 S N . 53876 1 171 . 1 . 1 139 139 ASP H H 1 8.800 0.003 . . . . . . . 139 D HN . 53876 1 172 . 1 . 1 139 139 ASP N N 15 121.183 0.09 . . . . . . . 139 D N . 53876 1 173 . 1 . 1 140 140 GLU H H 1 8.592 0.003 . . . . . . . 140 E HN . 53876 1 174 . 1 . 1 140 140 GLU N N 15 118.347 0.09 . . . . . . . 140 E N . 53876 1 175 . 1 . 1 141 141 GLU H H 1 7.814 0.003 . . . . . . . 141 E HN . 53876 1 176 . 1 . 1 141 141 GLU N N 15 120.669 0.09 . . . . . . . 141 E N . 53876 1 177 . 1 . 1 168 168 ALA H H 1 7.702 0.003 . . . . . . . 168 A HN . 53876 1 178 . 1 . 1 168 168 ALA N N 15 125.424 0.09 . . . . . . . 168 A N . 53876 1 179 . 1 . 1 171 171 GLY H H 1 8.363 0.003 . . . . . . . 171 G HN . 53876 1 180 . 1 . 1 171 171 GLY N N 15 108.886 0.09 . . . . . . . 171 G N . 53876 1 181 . 1 . 1 172 172 THR H H 1 8.203 0.003 . . . . . . . 172 T HN . 53876 1 182 . 1 . 1 172 172 THR N N 15 112.745 0.09 . . . . . . . 172 T N . 53876 1 183 . 1 . 1 173 173 ASP H H 1 8.487 0.003 . . . . . . . 173 D HN . 53876 1 184 . 1 . 1 173 173 ASP N N 15 122.060 0.09 . . . . . . . 173 D N . 53876 1 185 . 1 . 1 174 174 ASP H H 1 8.222 0.003 . . . . . . . 174 D HN . 53876 1 186 . 1 . 1 174 174 ASP N N 15 120.099 0.09 . . . . . . . 174 D N . 53876 1 187 . 1 . 1 175 175 ASP H H 1 8.242 0.003 . . . . . . . 175 D HN . 53876 1 188 . 1 . 1 175 175 ASP N N 15 120.535 0.09 . . . . . . . 175 D N . 53876 1 189 . 1 . 1 176 176 ASP H H 1 8.275 0.003 . . . . . . . 176 D HN . 53876 1 190 . 1 . 1 176 176 ASP N N 15 120.324 0.09 . . . . . . . 176 D N . 53876 1 191 . 1 . 1 177 177 LYS H H 1 8.091 0.003 . . . . . . . 177 K HN . 53876 1 192 . 1 . 1 177 177 LYS N N 15 120.594 0.09 . . . . . . . 177 K N . 53876 1 193 . 1 . 1 180 180 GLY H H 1 8.227 0.003 . . . . . . . 180 G HN . 53876 1 194 . 1 . 1 180 180 GLY N N 15 107.641 0.09 . . . . . . . 180 G N . 53876 1 195 . 1 . 1 207 207 ASN H H 1 7.582 0.003 . . . . . . . 207 N HN . 53876 1 196 . 1 . 1 207 207 ASN N N 15 115.568 0.09 . . . . . . . 207 N N . 53876 1 197 . 1 . 1 208 208 LEU H H 1 7.467 0.003 . . . . . . . 208 L HN . 53876 1 198 . 1 . 1 208 208 LEU N N 15 120.546 0.09 . . . . . . . 208 L N . 53876 1 199 . 1 . 1 209 209 VAL H H 1 7.717 0.003 . . . . . . . 209 V HN . 53876 1 200 . 1 . 1 209 209 VAL N N 15 121.029 0.09 . . . . . . . 209 V N . 53876 1 201 . 1 . 1 211 211 ARG H H 1 8.494 0.003 . . . . . . . 211 R HN . 53876 1 202 . 1 . 1 211 211 ARG N N 15 122.000 0.09 . . . . . . . 211 R N . 53876 1 203 . 1 . 1 212 212 THR H H 1 8.265 0.003 . . . . . . . 212 T HN . 53876 1 204 . 1 . 1 212 212 THR N N 15 115.811 0.09 . . . . . . . 212 T N . 53876 1 205 . 1 . 1 213 213 GLU H H 1 8.479 0.003 . . . . . . . 213 E HN . 53876 1 206 . 1 . 1 213 213 GLU N N 15 123.727 0.09 . . . . . . . 213 E N . 53876 1 207 . 1 . 1 214 214 SER H H 1 8.010 0.003 . . . . . . . 214 S HN . 53876 1 208 . 1 . 1 214 214 SER N N 15 122.411 0.09 . . . . . . . 214 S N . 53876 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 53876 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name Assigned_chemical_shifts_2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Data Height G13N-HN 110.490 8.397 1444855 L14N-HN 121.368 8.055 6137899 V15N-HN 121.707 8.053 5884881 R17N-HN 121.876 8.491 6634280 G18N-HN 110.216 8.525 1276160 S19N-HN 115.429 8.188 870503 A22N-HN 123.139 8.384 2153288 D23N-HN 117.384 8.071 3311470 Q24N-HN 117.533 7.958 2781152 L25N-HN 120.732 7.829 1774182 T26N-HN 112.662 8.769 433496 E27N-HN 120.506 9.037 1738078 E28N-HN 119.340 8.746 2356292 Q29N-HN 120.611 7.740 1712749 I30N-HN 118.514 8.251 792743 A31N-HN 120.670 7.973 1523068 E32N-HN 120.239 7.809 1246020 F33N-HN 120.268 8.780 316190 K34N-HN 121.592 9.267 305515 E35N-HN 120.626 8.097 3803635 A36N-HN 120.902 7.639 686072 F37N-HN 117.872 8.522 422823 S38N-HN 111.162 8.471 345774 L39N-HN 121.286 7.380 1132238 F40N-HN 114.785 7.390 875336 D41N-HN 122.740 7.323 335996 K42N-HN 123.643 8.039 1579201 D43N-HN 116.793 8.637 907450 G44N-HN 110.659 7.991 1411294 D45N-HN 121.099 8.768 939853 G46N-HN 112.423 10.276 187752 T47N-HN 110.370 7.730 1105256 I48N-HN 111.111 8.338 449274 T49N-HN 110.965 8.335 572256 T50N-HN 112.724 8.329 571711 K51N-HN 119.138 7.659 551739 E52N-HN 117.542 7.527 438435 L53N-HN 121.116 7.352 810674 G54N-HN 105.666 8.826 512003 T55N-HN 118.546 7.542 1531076 V56N-HN 122.852 7.967 1433066 M57N-HN 118.722 8.460 866753 R58N-HN 119.626 8.514 1482807 S59N-HN 119.212 8.122 2310425 L60N-HN 121.294 7.350 872880 G61N-HN 107.282 7.924 1191210 Q62N-HN 117.963 7.802 1388423 N63N-HN 116.822 8.674 1012754 T65N-HN 113.377 8.788 1489543 E66N-HN 120.706 8.870 1840016 A67N-HN 121.148 8.334 3057585 E68N-HN 119.074 7.747 2213202 L69N-HN 120.293 8.344 1833459 Q70N-HN 117.788 8.095 1789784 D71N-HN 119.132 7.854 2028364 M72N-HN 119.232 7.964 1436464 I73N-HN 119.253 8.364 865424 N74N-HN 117.629 8.274 1725715 E75N-HN 117.590 7.598 1589217 V76N-HN 113.346 7.644 1331538 D77N-HN 122.196 8.485 2386941 A78N-HN 125.157 8.149 1717071 D79N-HN 115.073 8.437 2329781 G80N-HN 109.211 7.925 2315583 N81N-HN 119.937 9.243 458366 G82N-HN 110.425 9.988 248860 T83N-HN 111.036 7.602 1339315 I84N-HN 118.916 8.915 509300 D85N-HN 124.874 8.647 831728 F86N-HN 118.750 8.641 366321 E88N-HN 117.944 8.091 1330671 F89N-HN 122.419 8.489 1119152 L90N-HN 118.773 8.486 1060930 T91N-HN 115.065 7.713 1263871 M92N-HN 121.267 7.743 655738 M93N-HN 117.564 8.004 1290651 A94N-HN 121.358 8.354 1285419 R95N-HN 116.729 7.609 885837 K96N-HN 118.379 7.718 1317870 M97N-HN 118.045 8.003 928125 K98N-HN 120.045 7.724 917158 D99N-HN 121.815 8.273 1366538 T100N-HN 114.955 8.126 1997195 D101N-HN 123.304 8.442 2287623 S102N-HN 117.114 8.439 890029 D139N-HN 121.183 8.800 915423 E140N-HN 118.347 8.592 1011535 E141N-HN 120.669 7.814 1413884 A168N-HN 125.424 7.702 676731 G171N-HN 108.886 8.363 1447805 T172N-HN 112.745 8.203 3426446 D173N-HN 122.060 8.487 7633582 D174N-HN 120.099 8.222 4053236 D175N-HN 120.535 8.242 4588385 D176N-HN 120.324 8.275 4743087 K177N-HN 120.594 8.091 4114320 G180N-HN 107.641 8.227 921702 N207N-HN 115.568 7.582 1051057 L208N-HN 120.546 7.467 2082931 V209N-HN 121.029 7.717 1519699 R211N-HN 122.000 8.494 8939715 T212N-HN 115.811 8.265 4133593 E213N-HN 123.727 8.479 6978714 S214N-HN 122.411 8.010 19379432 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . N 15 N . folded 36 ppm . . . . . . 53876 1 2 . . H 1 HN . 'not observed' 15.62 ppm . . . . . . 53876 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 53876 1 stop_ save_