data_27493 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27493 _Entry.Title ; 1H, and 15N Chemical Shift Titration Study of Copper Binding Lipoprotein (bsCopL) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-23 _Entry.Accession_date 2018-05-23 _Entry.Last_release_date 2018-05-23 _Entry.Original_release_date 2018-05-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 is a titration study of bsCopL (residues 83-205) deposited in the Biological Magnetic Resonance Bank (BMRB ID 16942). The titration study was conducted using different concentration of copper sulfate to evaluate the binding properties of copper to bsCopL. The addition of copper results in specific chemical shift perturbation and broadened signals. Additionally, titration experiments reveal that bsCopL has multiple copper binding sites which exhibit multiple copper binding patterns such as weak fast-exchange binding interactions, tight slow-exchange interactions or a combination of fast and slow exchange. ; _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 Nourhan Daigham . S. . . 27493 2 Zuelay Rosario-Cruz . . . . 27493 3 Alexander Eletsky . . . . 27493 4 G.V.T. Swapna . . . . 27493 5 Thomas Szyperski . . . . 27493 6 Jeffrey Boyd . M. . . 27493 7 Gaetano Montelione . T. . . 27493 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Molecular Biology and Biochemistry, Rutgers, The State University of New Jersey' . 27493 2 . 'Center For Advanced Biotechnology and Medicine' . 27493 3 . 'Northeast Structural Genomics Consortium' . 27493 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 27493 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 130 27493 '1H chemical shifts' 130 27493 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-03-26 2018-05-23 update BMRB 'update entry citation' 27493 1 . . 2018-07-06 2018-05-23 original author 'original release' 27493 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16942 'Solution NMR Structure () from B.subtilis, Northeast Structural Genomics Consortium Target Target SR518' 27493 PDB 2KY9 'Solution NMR Structure of ydhK C-terminal Domain from B.subtilis, Northeast Structural Genomics Consortium Target Target SR518' 27493 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27493 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.RA118.004723 _Citation.PubMed_ID 30655293 _Citation.Full_citation . _Citation.Title ; The copBL operon protects Staphylococcus aureus from copper toxicity: CopL is an extracellular membrane-associated copper-binding protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 294 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 4027 _Citation.Page_last 4044 _Citation.Year 2019 _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 Zuelay Rosario-Cruz Z. . . . 27493 1 2 Alexander Eletsky A. . . . 27493 1 3 Nourhan Daigham N. S. . . 27493 1 4 Hassan Al-Tameemi H. . . . 27493 1 5 G Swapna . . . . 27493 1 6 Peter Kahn P. C. . . 27493 1 7 Thomas Szyperski T. . . . 27493 1 8 Gaetano Montelione G. T. . . 27493 1 9 Jeffrey Boyd J. M. . . 27493 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Copper 27493 1 Intoxication 27493 1 'Staphylococcus aureus' 27493 1 Titration 27493 1 bsCopL 27493 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27493 _Assembly.ID 1 _Assembly.Name bsCopL _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 13745.39 _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 bsCopL 1 $bsCopL A . yes native no no . 'Copper binding Protein' . 27493 1 2 'copper ion' 2 $entity_CU B . no native no no . Ligand . 27493 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 16942 . . 'solution NMR' . . 'Structure of the Apo-bsCbl protein ( no copper included)' 27493 1 yes PDB 2KY9 . . 'solution NMR' . . 'Structure of the Apo-bsCbl protein ( no copper included)' 27493 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 1 'Fast exchange' 27493 1 2 1 1 'Intermediate exchange' 27493 1 3 1 1 'Slow exchange' 27493 1 4 1 1 'Extremely slow exchange' 27493 1 5 1 1 'No interaction' 27493 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_bsCopL _Entity.Sf_category entity _Entity.Sf_framecode bsCopL _Entity.Entry_ID 27493 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name bsCopL _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 ; SHMKVGSQVIINTSHMKGMK GAEATVTGAYDTTAYVVSYT PTNGGQRVDHHKWVIQEEIK DAGDKTLQPGDQVILEASHM KGMKGATAEIDSAEKTTVYM VDYTSTTSGEKVKNHKWVTE DELSAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues SHM result from cleavage of the N-terminal His-tag by a TEV protease. Residues K4 of the above sequence corresponds to residues K83 of the protein. ; _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 126 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13745.39 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes BMRB 16942 . bsCopL . . . . . . . . . . . . . . 27493 1 2 yes PDB 2KY9 . 'ydhK C-terminal Domain from B.subtilis' . . . . . . . . . . . . . . 27493 1 3 yes NESG SR518 . bsCopL . . . . . . . . . . . . . . 27493 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 80 SER . 27493 1 2 81 HIS . 27493 1 3 82 MET . 27493 1 4 83 LYS . 27493 1 5 84 VAL . 27493 1 6 85 GLY . 27493 1 7 86 SER . 27493 1 8 87 GLN . 27493 1 9 88 VAL . 27493 1 10 89 ILE . 27493 1 11 90 ILE . 27493 1 12 91 ASN . 27493 1 13 92 THR . 27493 1 14 93 SER . 27493 1 15 94 HIS . 27493 1 16 95 MET . 27493 1 17 96 LYS . 27493 1 18 97 GLY . 27493 1 19 98 MET . 27493 1 20 99 LYS . 27493 1 21 100 GLY . 27493 1 22 101 ALA . 27493 1 23 102 GLU . 27493 1 24 103 ALA . 27493 1 25 104 THR . 27493 1 26 105 VAL . 27493 1 27 106 THR . 27493 1 28 107 GLY . 27493 1 29 108 ALA . 27493 1 30 109 TYR . 27493 1 31 110 ASP . 27493 1 32 111 THR . 27493 1 33 112 THR . 27493 1 34 113 ALA . 27493 1 35 114 TYR . 27493 1 36 115 VAL . 27493 1 37 116 VAL . 27493 1 38 117 SER . 27493 1 39 118 TYR . 27493 1 40 119 THR . 27493 1 41 120 PRO . 27493 1 42 121 THR . 27493 1 43 122 ASN . 27493 1 44 123 GLY . 27493 1 45 124 GLY . 27493 1 46 125 GLN . 27493 1 47 126 ARG . 27493 1 48 127 VAL . 27493 1 49 128 ASP . 27493 1 50 129 HIS . 27493 1 51 130 HIS . 27493 1 52 131 LYS . 27493 1 53 132 TRP . 27493 1 54 133 VAL . 27493 1 55 134 ILE . 27493 1 56 135 GLN . 27493 1 57 136 GLU . 27493 1 58 137 GLU . 27493 1 59 138 ILE . 27493 1 60 139 LYS . 27493 1 61 140 ASP . 27493 1 62 141 ALA . 27493 1 63 142 GLY . 27493 1 64 143 ASP . 27493 1 65 144 LYS . 27493 1 66 145 THR . 27493 1 67 146 LEU . 27493 1 68 147 GLN . 27493 1 69 148 PRO . 27493 1 70 149 GLY . 27493 1 71 150 ASP . 27493 1 72 151 GLN . 27493 1 73 152 VAL . 27493 1 74 153 ILE . 27493 1 75 154 LEU . 27493 1 76 155 GLU . 27493 1 77 156 ALA . 27493 1 78 157 SER . 27493 1 79 158 HIS . 27493 1 80 159 MET . 27493 1 81 160 LYS . 27493 1 82 161 GLY . 27493 1 83 162 MET . 27493 1 84 163 LYS . 27493 1 85 164 GLY . 27493 1 86 165 ALA . 27493 1 87 166 THR . 27493 1 88 167 ALA . 27493 1 89 168 GLU . 27493 1 90 169 ILE . 27493 1 91 170 ASP . 27493 1 92 171 SER . 27493 1 93 172 ALA . 27493 1 94 173 GLU . 27493 1 95 174 LYS . 27493 1 96 175 THR . 27493 1 97 176 THR . 27493 1 98 177 VAL . 27493 1 99 178 TYR . 27493 1 100 179 MET . 27493 1 101 180 VAL . 27493 1 102 181 ASP . 27493 1 103 182 TYR . 27493 1 104 183 THR . 27493 1 105 184 SER . 27493 1 106 185 THR . 27493 1 107 186 THR . 27493 1 108 187 SER . 27493 1 109 188 GLY . 27493 1 110 189 GLU . 27493 1 111 190 LYS . 27493 1 112 191 VAL . 27493 1 113 192 LYS . 27493 1 114 193 ASN . 27493 1 115 194 HIS . 27493 1 116 195 LYS . 27493 1 117 196 TRP . 27493 1 118 197 VAL . 27493 1 119 198 THR . 27493 1 120 199 GLU . 27493 1 121 200 ASP . 27493 1 122 201 GLU . 27493 1 123 202 LEU . 27493 1 124 203 SER . 27493 1 125 204 ALA . 27493 1 126 205 LYS . 27493 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 . SER 1 1 27493 1 . HIS 2 2 27493 1 . MET 3 3 27493 1 . LYS 4 4 27493 1 . VAL 5 5 27493 1 . GLY 6 6 27493 1 . SER 7 7 27493 1 . GLN 8 8 27493 1 . VAL 9 9 27493 1 . ILE 10 10 27493 1 . ILE 11 11 27493 1 . ASN 12 12 27493 1 . THR 13 13 27493 1 . SER 14 14 27493 1 . HIS 15 15 27493 1 . MET 16 16 27493 1 . LYS 17 17 27493 1 . GLY 18 18 27493 1 . MET 19 19 27493 1 . LYS 20 20 27493 1 . GLY 21 21 27493 1 . ALA 22 22 27493 1 . GLU 23 23 27493 1 . ALA 24 24 27493 1 . THR 25 25 27493 1 . VAL 26 26 27493 1 . THR 27 27 27493 1 . GLY 28 28 27493 1 . ALA 29 29 27493 1 . TYR 30 30 27493 1 . ASP 31 31 27493 1 . THR 32 32 27493 1 . THR 33 33 27493 1 . ALA 34 34 27493 1 . TYR 35 35 27493 1 . VAL 36 36 27493 1 . VAL 37 37 27493 1 . SER 38 38 27493 1 . TYR 39 39 27493 1 . THR 40 40 27493 1 . PRO 41 41 27493 1 . THR 42 42 27493 1 . ASN 43 43 27493 1 . GLY 44 44 27493 1 . GLY 45 45 27493 1 . GLN 46 46 27493 1 . ARG 47 47 27493 1 . VAL 48 48 27493 1 . ASP 49 49 27493 1 . HIS 50 50 27493 1 . HIS 51 51 27493 1 . LYS 52 52 27493 1 . TRP 53 53 27493 1 . VAL 54 54 27493 1 . ILE 55 55 27493 1 . GLN 56 56 27493 1 . GLU 57 57 27493 1 . GLU 58 58 27493 1 . ILE 59 59 27493 1 . LYS 60 60 27493 1 . ASP 61 61 27493 1 . ALA 62 62 27493 1 . GLY 63 63 27493 1 . ASP 64 64 27493 1 . LYS 65 65 27493 1 . THR 66 66 27493 1 . LEU 67 67 27493 1 . GLN 68 68 27493 1 . PRO 69 69 27493 1 . GLY 70 70 27493 1 . ASP 71 71 27493 1 . GLN 72 72 27493 1 . VAL 73 73 27493 1 . ILE 74 74 27493 1 . LEU 75 75 27493 1 . GLU 76 76 27493 1 . ALA 77 77 27493 1 . SER 78 78 27493 1 . HIS 79 79 27493 1 . MET 80 80 27493 1 . LYS 81 81 27493 1 . GLY 82 82 27493 1 . MET 83 83 27493 1 . LYS 84 84 27493 1 . GLY 85 85 27493 1 . ALA 86 86 27493 1 . THR 87 87 27493 1 . ALA 88 88 27493 1 . GLU 89 89 27493 1 . ILE 90 90 27493 1 . ASP 91 91 27493 1 . SER 92 92 27493 1 . ALA 93 93 27493 1 . GLU 94 94 27493 1 . LYS 95 95 27493 1 . THR 96 96 27493 1 . THR 97 97 27493 1 . VAL 98 98 27493 1 . TYR 99 99 27493 1 . MET 100 100 27493 1 . VAL 101 101 27493 1 . ASP 102 102 27493 1 . TYR 103 103 27493 1 . THR 104 104 27493 1 . SER 105 105 27493 1 . THR 106 106 27493 1 . THR 107 107 27493 1 . SER 108 108 27493 1 . GLY 109 109 27493 1 . GLU 110 110 27493 1 . LYS 111 111 27493 1 . VAL 112 112 27493 1 . LYS 113 113 27493 1 . ASN 114 114 27493 1 . HIS 115 115 27493 1 . LYS 116 116 27493 1 . TRP 117 117 27493 1 . VAL 118 118 27493 1 . THR 119 119 27493 1 . GLU 120 120 27493 1 . ASP 121 121 27493 1 . GLU 122 122 27493 1 . LEU 123 123 27493 1 . SER 124 124 27493 1 . ALA 125 125 27493 1 . LYS 126 126 27493 1 stop_ save_ save_entity_CU _Entity.Sf_category entity _Entity.Sf_framecode entity_CU _Entity.Entry_ID 27493 _Entity.ID 2 _Entity.BMRB_code CU _Entity.Name 'COPPER (II) ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CU _Entity.Nonpolymer_comp_label $chem_comp_CU _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 63.546 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'COPPER (II) ION' BMRB 27493 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'COPPER (II) ION' BMRB 27493 2 CU 'Three letter code' 27493 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CU $chem_comp_CU 27493 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27493 _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 $bsCopL . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . 27493 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27493 _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 $bsCopL . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . PET15 . . ; The gene fragment (residues 83-205) was cloned into a pET15 (Novagen) derivative vector yielding the construct SR518-83-205-TEV. The N-terminal Hexa-His tag was removed by TEV protease cleavage leaving additional residues (SHM) at the N-terminal of the protein ; 27493 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU _Chem_comp.Entry_ID 27493 _Chem_comp.ID CU _Chem_comp.Provenance PDB _Chem_comp.Name 'COPPER (II) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CU _Chem_comp.PDB_code CU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cu/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Cu/q+2 InChI InChI 1.03 27493 CU JPVYNHNXODAKFH-UHFFFAOYSA-N InChIKey InChI 1.03 27493 CU [Cu++] SMILES CACTVS 3.341 27493 CU [Cu++] SMILES_CANONICAL CACTVS 3.341 27493 CU [Cu+2] SMILES ACDLabs 10.04 27493 CU [Cu+2] SMILES 'OpenEye OEToolkits' 1.5.0 27493 CU [Cu+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27493 CU stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'copper(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27493 CU copper(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 27493 CU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CU CU CU CU . CU . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27493 CU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Apo-bsCopL _Sample.Sf_category sample _Sample.Sf_framecode Apo-bsCopL _Sample.Entry_ID 27493 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details Apo-bsCopL _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 bsCopL '[U-100% 15N]' . . 1 $bsCopL . . 0.4 . . mM . . . . 27493 1 2 'TRIS pH 7.5' 'natural abundance' . . . . . . 10 . . mM . . . . 27493 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27493 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27493 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27493 1 stop_ save_ save_1X_Cu2+_holo-bsCopL _Sample.Sf_category sample _Sample.Sf_framecode 1X_Cu2+_holo-bsCopL _Sample.Entry_ID 27493 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1X Cu2+ holo-bsCopL' _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 bsCopL '[U-100% 15N]' . . 1 $bsCopL . . 0.4 . . mM . . . . 27493 2 2 'Copper Sulfate' 'natural abundance' . . . . . . 0.4 . . mM . . . . 27493 2 3 'TRIS pH 7.5' 'natural abundance' . . . . . . 10 . . mM . . . . 27493 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27493 2 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27493 2 6 H2O 'natural abundance' . . . . . . 95 . . mM . . . . 27493 2 stop_ save_ save_2X_Cu2+_holo-bsCopL _Sample.Sf_category sample _Sample.Sf_framecode 2X_Cu2+_holo-bsCopL _Sample.Entry_ID 27493 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2X Cu2+ holo-bsCopL' _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 bsCopL '[U-100% 15N]' . . 1 $bsCopL . . 0.4 . . mM . . . . 27493 3 2 'Copper Sulfate' 'natural abundance' . . . . . . 0.8 . . mM . . . . 27493 3 3 'TRIS pH 7.5' 'natural abundance' . . . . . . 10 . . mM . . . . 27493 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27493 3 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27493 3 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27493 3 stop_ save_ save_3X_Cu2+_holo-bsCopL _Sample.Sf_category sample _Sample.Sf_framecode 3X_Cu2+_holo-bsCopL _Sample.Entry_ID 27493 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '3X Cu2+ holo-bsCopL' _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 bsCopL '[U-100% 15N]' . . 1 $bsCopL . . 0.4 . . mM . . . . 27493 4 2 'Copper Sulfate' 'natural abundance' . . . . . . 1.2 . . mM . . . . 27493 4 3 'TRIS pH 7.5' 'natural abundance' . . . . . . 10 . . mM . . . . 27493 4 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27493 4 5 D2O 'natural abundance' . . . . . . 5 . . mM . . . . 27493 4 6 H2O 'natural abundance' . . . . . . 95 . . mM . . . . 27493 4 stop_ save_ save_4X_Cu2+_holo-bsCopL _Sample.Sf_category sample _Sample.Sf_framecode 4X_Cu2+_holo-bsCopL _Sample.Entry_ID 27493 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details '4X Cu2+ holo-bsCopL' _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 bsCopL '[U-100% 15N]' . . 1 $bsCopL . . 0.4 . . mM . . . . 27493 5 2 'Copper Sulfate' 'natural abundance' . . . . . . 1.6 . . mM . . . . 27493 5 3 'TRIS pH 7.5' 'natural abundance' . . . . . . 10 . . mM . . . . 27493 5 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27493 5 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27493 5 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27493 5 stop_ save_ save_6X_Cu2+_holo-bsCopL _Sample.Sf_category sample _Sample.Sf_framecode 6X_Cu2+_holo-bsCopL _Sample.Entry_ID 27493 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details '6X Cu2+ holo-bsCopL' _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 bsCopL '[U-100% 15N]' . . 1 $bsCopL . . 0.4 . . mM . . . . 27493 6 2 'Copper Sulfate' 'natural abundance' . . . . . . 2.4 . . mM . . . . 27493 6 3 'TRIS pH 7.5' 'natural abundance' . . . . . . 10 . . mM . . . . 27493 6 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27493 6 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27493 6 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27493 6 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 27493 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Buffer used: 100 mM NaCl, 10 mM Tris pH 7.5, D2O 5%, H2O 95%' 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' 100 . mM 27493 1 pH 7.5 . pH 27493 1 pressure 1 . atm 27493 1 temperature 273 . K 27493 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27493 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27493 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27493 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 27493 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27493 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27493 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27493 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27493 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27493 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27493 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27493 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27493 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27493 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $Apo-bsCopL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27493 1 2 '2D 1H-15N HSQC' yes 1 $2D_1H-15N_HSQC . . . . . . . . 2 $1X_Cu2+_holo-bsCopL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27493 1 3 '2D 1H-15N HSQC' yes 1 $2D_1H-15N_HSQC . . . . . . . . 3 $2X_Cu2+_holo-bsCopL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27493 1 4 '2D 1H-15N HSQC' yes 1 $2D_1H-15N_HSQC . . . . . . . . 4 $3X_Cu2+_holo-bsCopL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27493 1 5 '2D 1H-15N HSQC' yes 1 $2D_1H-15N_HSQC . . . . . . . . 5 $4X_Cu2+_holo-bsCopL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27493 1 6 '2D 1H-15N HSQC' yes 1 $2D_1H-15N_HSQC . . . . . . . . 6 $6X_Cu2+_holo-bsCopL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27493 1 stop_ save_ save_2D_1H-15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H-15N_HSQC _NMR_spec_expt.Entry_ID 27493 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'All NMR experiments listed below were collected using a 600 MHz spectrometer.' loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID Apo_CopL_0.4mM 'Time-domain (raw spectral data)' . . . . . . . . 27493 1 holo1X_CopL_0.4mM 'Time-domain (raw spectral data)' . . . . . . . . 27493 1 holo2X_CopL_0.4mM 'Time-domain (raw spectral data)' . . . . . . . . 27493 1 holo3X_CopL_0.4mM 'Time-domain (raw spectral data)' . . . . . . . . 27493 1 holo4X_CopL_0.4mM 'Time-domain (raw spectral data)' . . . . . . . . 27493 1 holo6X_CopL_0.4mM 'Time-domain (raw spectral data)' . . . . . . . . 27493 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27493 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 external indirect 0.25145 . . . . . 27493 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1 . . . . . 27493 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.1013 . . . . . 27493 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27493 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27493 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 5 5 VAL H H 1 8.641 . . . . . . . . 84 V H . 27493 1 2 . 1 1 5 5 VAL N N 15 123.376 . . . . . . . . 84 V N . 27493 1 3 . 1 1 6 6 GLY H H 1 9.264 . . . . . . . . 85 G H . 27493 1 4 . 1 1 6 6 GLY N N 15 116.933 . . . . . . . . 85 G N . 27493 1 5 . 1 1 7 7 SER H H 1 8.161 . . . . . . . . 86 S H . 27493 1 6 . 1 1 7 7 SER N N 15 117.371 . . . . . . . . 86 S N . 27493 1 7 . 1 1 8 8 GLN H H 1 8.647 . . . . . . . . 87 Q H . 27493 1 8 . 1 1 8 8 GLN HE21 H 1 7.612 . . . . . . . . 87 Q HE21 . 27493 1 9 . 1 1 8 8 GLN HE22 H 1 6.823 . . . . . . . . 87 Q HE22 . 27493 1 10 . 1 1 8 8 GLN N N 15 122.019 . . . . . . . . 87 Q N . 27493 1 11 . 1 1 8 8 GLN NE2 N 15 112.722 . . . . . . . . 87 Q NE2 . 27493 1 12 . 1 1 9 9 VAL H H 1 8.952 . . . . . . . . 88 V H . 27493 1 13 . 1 1 9 9 VAL N N 15 116.895 . . . . . . . . 88 V N . 27493 1 14 . 1 1 10 10 ILE H H 1 8.879 . . . . . . . . 89 I H . 27493 1 15 . 1 1 10 10 ILE N N 15 120.536 . . . . . . . . 89 I N . 27493 1 16 . 1 1 11 11 ILE H H 1 8.549 . . . . . . . . 90 I H . 27493 1 17 . 1 1 11 11 ILE N N 15 125.302 . . . . . . . . 90 I N . 27493 1 18 . 1 1 12 12 ASN H H 1 9.023 . . . . . . . . 91 N H . 27493 1 19 . 1 1 12 12 ASN HD21 H 1 7.272 . . . . . . . . 91 N HD21 . 27493 1 20 . 1 1 12 12 ASN HD22 H 1 6.821 . . . . . . . . 91 N HD22 . 27493 1 21 . 1 1 12 12 ASN N N 15 126.302 . . . . . . . . 91 N N . 27493 1 22 . 1 1 12 12 ASN ND2 N 15 112.224 . . . . . . . . 91 N ND2 . 27493 1 23 . 1 1 13 13 THR H H 1 6.999 . . . . . . . . 92 T H . 27493 1 24 . 1 1 13 13 THR N N 15 113.124 . . . . . . . . 92 T N . 27493 1 25 . 1 1 14 14 SER H H 1 7.847 . . . . . . . . 93 S H . 27493 1 26 . 1 1 14 14 SER N N 15 113.900 . . . . . . . . 93 S N . 27493 1 27 . 1 1 16 16 MET H H 1 7.480 . . . . . . . . 95 M H . 27493 1 28 . 1 1 16 16 MET N N 15 114.970 . . . . . . . . 95 M N . 27493 1 29 . 1 1 19 19 MET H H 1 7.375 . . . . . . . . 98 M H . 27493 1 30 . 1 1 19 19 MET N N 15 116.407 . . . . . . . . 98 M N . 27493 1 31 . 1 1 20 20 LYS H H 1 7.960 . . . . . . . . 99 K H . 27493 1 32 . 1 1 20 20 LYS N N 15 119.575 . . . . . . . . 99 K N . 27493 1 33 . 1 1 21 21 GLY H H 1 9.247 . . . . . . . . 100 G H . 27493 1 34 . 1 1 21 21 GLY N N 15 118.056 . . . . . . . . 100 G N . 27493 1 35 . 1 1 22 22 ALA H H 1 8.126 . . . . . . . . 101 A H . 27493 1 36 . 1 1 22 22 ALA N N 15 123.728 . . . . . . . . 101 A N . 27493 1 37 . 1 1 23 23 GLU H H 1 8.582 . . . . . . . . 102 E H . 27493 1 38 . 1 1 23 23 GLU N N 15 120.251 . . . . . . . . 102 E N . 27493 1 39 . 1 1 24 24 ALA H H 1 9.186 . . . . . . . . 103 A H . 27493 1 40 . 1 1 24 24 ALA N N 15 127.931 . . . . . . . . 103 A N . 27493 1 41 . 1 1 25 25 THR H H 1 8.941 . . . . . . . . 104 T H . 27493 1 42 . 1 1 25 25 THR N N 15 115.567 . . . . . . . . 104 T N . 27493 1 43 . 1 1 26 26 VAL H H 1 8.643 . . . . . . . . 105 V H . 27493 1 44 . 1 1 26 26 VAL N N 15 125.464 . . . . . . . . 105 V N . 27493 1 45 . 1 1 27 27 THR H H 1 9.640 . . . . . . . . 106 T H . 27493 1 46 . 1 1 27 27 THR N N 15 121.518 . . . . . . . . 106 T N . 27493 1 47 . 1 1 28 28 GLY H H 1 7.961 . . . . . . . . 107 G H . 27493 1 48 . 1 1 28 28 GLY N N 15 110.425 . . . . . . . . 107 G N . 27493 1 49 . 1 1 29 29 ALA H H 1 8.022 . . . . . . . . 108 A H . 27493 1 50 . 1 1 29 29 ALA N N 15 125.309 . . . . . . . . 108 A N . 27493 1 51 . 1 1 30 30 TYR H H 1 8.879 . . . . . . . . 109 Y H . 27493 1 52 . 1 1 30 30 TYR N N 15 120.536 . . . . . . . . 109 Y N . 27493 1 53 . 1 1 31 31 ASP H H 1 8.660 . . . . . . . . 110 D H . 27493 1 54 . 1 1 31 31 ASP N N 15 125.856 . . . . . . . . 110 D N . 27493 1 55 . 1 1 32 32 THR H H 1 7.987 . . . . . . . . 111 T H . 27493 1 56 . 1 1 32 32 THR N N 15 121.401 . . . . . . . . 111 T N . 27493 1 57 . 1 1 33 33 THR H H 1 8.608 . . . . . . . . 112 T H . 27493 1 58 . 1 1 33 33 THR N N 15 118.564 . . . . . . . . 112 T N . 27493 1 59 . 1 1 34 34 ALA H H 1 8.852 . . . . . . . . 113 A H . 27493 1 60 . 1 1 34 34 ALA N N 15 129.515 . . . . . . . . 113 A N . 27493 1 61 . 1 1 35 35 TYR H H 1 9.695 . . . . . . . . 114 Y H . 27493 1 62 . 1 1 35 35 TYR N N 15 119.484 . . . . . . . . 114 Y N . 27493 1 63 . 1 1 36 36 VAL H H 1 8.196 . . . . . . . . 115 V H . 27493 1 64 . 1 1 36 36 VAL N N 15 124.160 . . . . . . . . 115 V N . 27493 1 65 . 1 1 37 37 VAL H H 1 8.547 . . . . . . . . 116 V H . 27493 1 66 . 1 1 37 37 VAL N N 15 117.880 . . . . . . . . 116 V N . 27493 1 67 . 1 1 38 38 SER H H 1 8.577 . . . . . . . . 117 S H . 27493 1 68 . 1 1 38 38 SER N N 15 117.611 . . . . . . . . 117 S N . 27493 1 69 . 1 1 39 39 TYR H H 1 8.980 . . . . . . . . 118 Y H . 27493 1 70 . 1 1 39 39 TYR N N 15 120.310 . . . . . . . . 118 Y N . 27493 1 71 . 1 1 40 40 THR H H 1 8.436 . . . . . . . . 119 T H . 27493 1 72 . 1 1 40 40 THR N N 15 120.270 . . . . . . . . 119 T N . 27493 1 73 . 1 1 42 42 THR H H 1 9.713 . . . . . . . . 121 T H . 27493 1 74 . 1 1 42 42 THR N N 15 114.039 . . . . . . . . 121 T N . 27493 1 75 . 1 1 43 43 ASN H H 1 7.866 . . . . . . . . 122 N H . 27493 1 76 . 1 1 43 43 ASN HD21 H 1 6.667 . . . . . . . . 122 N HD21 . 27493 1 77 . 1 1 43 43 ASN HD22 H 1 7.629 . . . . . . . . 122 N HD22 . 27493 1 78 . 1 1 43 43 ASN N N 15 115.955 . . . . . . . . 122 N N . 27493 1 79 . 1 1 43 43 ASN ND2 N 15 111.018 . . . . . . . . 122 N ND2 . 27493 1 80 . 1 1 44 44 GLY H H 1 7.788 . . . . . . . . 123 G H . 27493 1 81 . 1 1 44 44 GLY N N 15 108.090 . . . . . . . . 123 G N . 27493 1 82 . 1 1 45 45 GLY H H 1 7.537 . . . . . . . . 124 G H . 27493 1 83 . 1 1 45 45 GLY N N 15 105.104 . . . . . . . . 124 G N . 27493 1 84 . 1 1 46 46 GLN H H 1 8.037 . . . . . . . . 125 Q H . 27493 1 85 . 1 1 46 46 GLN HE21 H 1 6.856 . . . . . . . . 125 Q HE21 . 27493 1 86 . 1 1 46 46 GLN HE22 H 1 7.612 . . . . . . . . 125 Q HE22 . 27493 1 87 . 1 1 46 46 GLN N N 15 118.300 . . . . . . . . 125 Q N . 27493 1 88 . 1 1 46 46 GLN NE2 N 15 112.684 . . . . . . . . 125 Q NE2 . 27493 1 89 . 1 1 47 47 ARG H H 1 8.238 . . . . . . . . 126 R H . 27493 1 90 . 1 1 47 47 ARG N N 15 122.199 . . . . . . . . 126 R N . 27493 1 91 . 1 1 48 48 VAL H H 1 8.611 . . . . . . . . 127 V H . 27493 1 92 . 1 1 48 48 VAL N N 15 129.788 . . . . . . . . 127 V N . 27493 1 93 . 1 1 49 49 ASP H H 1 8.238 . . . . . . . . 128 D H . 27493 1 94 . 1 1 49 49 ASP N N 15 125.708 . . . . . . . . 128 D N . 27493 1 95 . 1 1 50 50 HIS H H 1 9.361 . . . . . . . . 129 H H . 27493 1 96 . 1 1 50 50 HIS N N 15 122.422 . . . . . . . . 129 H N . 27493 1 97 . 1 1 51 51 HIS H H 1 9.540 . . . . . . . . 130 H H . 27493 1 98 . 1 1 51 51 HIS N N 15 120.234 . . . . . . . . 130 H N . 27493 1 99 . 1 1 52 52 LYS H H 1 6.867 . . . . . . . . 131 K H . 27493 1 100 . 1 1 52 52 LYS N N 15 128.300 . . . . . . . . 131 K N . 27493 1 101 . 1 1 53 53 TRP H H 1 7.111 . . . . . . . . 132 W H . 27493 1 102 . 1 1 53 53 TRP N N 15 119.296 . . . . . . . . 132 W N . 27493 1 103 . 1 1 54 54 VAL H H 1 9.043 . . . . . . . . 133 V H . 27493 1 104 . 1 1 54 54 VAL N N 15 115.648 . . . . . . . . 133 V N . 27493 1 105 . 1 1 55 55 ILE H H 1 8.681 . . . . . . . . 134 I H . 27493 1 106 . 1 1 55 55 ILE N N 15 116.293 . . . . . . . . 134 I N . 27493 1 107 . 1 1 56 56 GLN H H 1 7.941 . . . . . . . . 135 Q H . 27493 1 108 . 1 1 56 56 GLN HE21 H 1 6.979 . . . . . . . . 135 Q HE21 . 27493 1 109 . 1 1 56 56 GLN HE22 H 1 7.523 . . . . . . . . 135 Q HE22 . 27493 1 110 . 1 1 56 56 GLN N N 15 122.076 . . . . . . . . 135 Q N . 27493 1 111 . 1 1 56 56 GLN NE2 N 15 111.276 . . . . . . . . 135 Q NE2 . 27493 1 112 . 1 1 57 57 GLU H H 1 9.160 . . . . . . . . 136 E H . 27493 1 113 . 1 1 57 57 GLU N N 15 113.662 . . . . . . . . 136 E N . 27493 1 114 . 1 1 58 58 GLU H H 1 8.356 . . . . . . . . 137 E H . 27493 1 115 . 1 1 58 58 GLU N N 15 117.902 . . . . . . . . 137 E N . 27493 1 116 . 1 1 59 59 ILE H H 1 7.505 . . . . . . . . 138 I H . 27493 1 117 . 1 1 59 59 ILE N N 15 122.006 . . . . . . . . 138 I N . 27493 1 118 . 1 1 60 60 LYS H H 1 8.611 . . . . . . . . 139 K H . 27493 1 119 . 1 1 60 60 LYS N N 15 129.788 . . . . . . . . 139 K N . 27493 1 120 . 1 1 61 61 ASP H H 1 9.187 . . . . . . . . 140 D H . 27493 1 121 . 1 1 61 61 ASP N N 15 121.961 . . . . . . . . 140 D N . 27493 1 122 . 1 1 62 62 ALA H H 1 7.446 . . . . . . . . 141 A H . 27493 1 123 . 1 1 62 62 ALA N N 15 121.090 . . . . . . . . 141 A N . 27493 1 124 . 1 1 63 63 GLY H H 1 8.423 . . . . . . . . 142 G H . 27493 1 125 . 1 1 63 63 GLY N N 15 104.663 . . . . . . . . 142 G N . 27493 1 126 . 1 1 64 64 ASP H H 1 8.583 . . . . . . . . 143 D H . 27493 1 127 . 1 1 64 64 ASP N N 15 124.873 . . . . . . . . 143 D N . 27493 1 128 . 1 1 65 65 LYS H H 1 7.832 . . . . . . . . 144 K H . 27493 1 129 . 1 1 65 65 LYS N N 15 120.632 . . . . . . . . 144 K N . 27493 1 130 . 1 1 66 66 THR H H 1 8.562 . . . . . . . . 145 T H . 27493 1 131 . 1 1 66 66 THR N N 15 120.121 . . . . . . . . 145 T N . 27493 1 132 . 1 1 67 67 LEU H H 1 8.331 . . . . . . . . 146 L H . 27493 1 133 . 1 1 67 67 LEU N N 15 130.800 . . . . . . . . 146 L N . 27493 1 134 . 1 1 68 68 GLN H H 1 8.764 . . . . . . . . 147 Q H . 27493 1 135 . 1 1 68 68 GLN HE21 H 1 7.446 . . . . . . . . 147 Q HE21 . 27493 1 136 . 1 1 68 68 GLN HE22 H 1 6.861 . . . . . . . . 147 Q HE22 . 27493 1 137 . 1 1 68 68 GLN N N 15 118.937 . . . . . . . . 147 Q N . 27493 1 138 . 1 1 68 68 GLN NE2 N 15 113.257 . . . . . . . . 147 Q NE2 . 27493 1 139 . 1 1 70 70 GLY H H 1 9.548 . . . . . . . . 149 G H . 27493 1 140 . 1 1 70 70 GLY N N 15 115.212 . . . . . . . . 149 G N . 27493 1 141 . 1 1 71 71 ASP H H 1 8.396 . . . . . . . . 150 D H . 27493 1 142 . 1 1 71 71 ASP N N 15 123.355 . . . . . . . . 150 D N . 27493 1 143 . 1 1 72 72 GLN H H 1 8.359 . . . . . . . . 151 Q H . 27493 1 144 . 1 1 72 72 GLN HE21 H 1 7.536 . . . . . . . . 151 Q HE21 . 27493 1 145 . 1 1 72 72 GLN HE22 H 1 6.869 . . . . . . . . 151 Q HE22 . 27493 1 146 . 1 1 72 72 GLN N N 15 119.986 . . . . . . . . 151 Q N . 27493 1 147 . 1 1 72 72 GLN NE2 N 15 112.614 . . . . . . . . 151 Q NE2 . 27493 1 148 . 1 1 73 73 VAL H H 1 9.138 . . . . . . . . 152 V H . 27493 1 149 . 1 1 73 73 VAL N N 15 117.730 . . . . . . . . 152 V N . 27493 1 150 . 1 1 74 74 ILE H H 1 8.810 . . . . . . . . 153 I H . 27493 1 151 . 1 1 74 74 ILE N N 15 121.168 . . . . . . . . 153 I N . 27493 1 152 . 1 1 75 75 LEU H H 1 8.438 . . . . . . . . 154 L H . 27493 1 153 . 1 1 75 75 LEU N N 15 123.494 . . . . . . . . 154 L N . 27493 1 154 . 1 1 76 76 GLU H H 1 8.986 . . . . . . . . 155 E H . 27493 1 155 . 1 1 76 76 GLU N N 15 121.459 . . . . . . . . 155 E N . 27493 1 156 . 1 1 77 77 ALA H H 1 6.353 . . . . . . . . 156 A H . 27493 1 157 . 1 1 77 77 ALA N N 15 121.034 . . . . . . . . 156 A N . 27493 1 158 . 1 1 78 78 SER H H 1 8.081 . . . . . . . . 157 S H . 27493 1 159 . 1 1 78 78 SER N N 15 109.973 . . . . . . . . 157 S N . 27493 1 160 . 1 1 79 79 HIS H H 1 7.138 . . . . . . . . 158 H H . 27493 1 161 . 1 1 79 79 HIS N N 15 119.930 . . . . . . . . 158 H N . 27493 1 162 . 1 1 80 80 MET H H 1 7.008 . . . . . . . . 159 M H . 27493 1 163 . 1 1 80 80 MET N N 15 111.004 . . . . . . . . 159 M N . 27493 1 164 . 1 1 83 83 MET H H 1 7.437 . . . . . . . . 162 M H . 27493 1 165 . 1 1 83 83 MET N N 15 119.078 . . . . . . . . 162 M N . 27493 1 166 . 1 1 84 84 LYS H H 1 8.141 . . . . . . . . 163 K H . 27493 1 167 . 1 1 84 84 LYS N N 15 119.449 . . . . . . . . 163 K N . 27493 1 168 . 1 1 85 85 GLY H H 1 9.017 . . . . . . . . 164 G H . 27493 1 169 . 1 1 85 85 GLY N N 15 116.599 . . . . . . . . 164 G N . 27493 1 170 . 1 1 86 86 ALA H H 1 8.234 . . . . . . . . 165 A H . 27493 1 171 . 1 1 86 86 ALA N N 15 124.331 . . . . . . . . 165 A N . 27493 1 172 . 1 1 87 87 THR H H 1 8.516 . . . . . . . . 166 T H . 27493 1 173 . 1 1 87 87 THR N N 15 116.554 . . . . . . . . 166 T N . 27493 1 174 . 1 1 88 88 ALA H H 1 9.617 . . . . . . . . 167 A H . 27493 1 175 . 1 1 88 88 ALA N N 15 130.934 . . . . . . . . 167 A N . 27493 1 176 . 1 1 89 89 GLU H H 1 9.050 . . . . . . . . 168 E H . 27493 1 177 . 1 1 89 89 GLU N N 15 119.705 . . . . . . . . 168 E N . 27493 1 178 . 1 1 90 90 ILE H H 1 8.419 . . . . . . . . 169 I H . 27493 1 179 . 1 1 90 90 ILE N N 15 122.663 . . . . . . . . 169 I N . 27493 1 180 . 1 1 91 91 ASP H H 1 9.734 . . . . . . . . 170 D H . 27493 1 181 . 1 1 91 91 ASP N N 15 129.385 . . . . . . . . 170 D N . 27493 1 182 . 1 1 92 92 SER H H 1 7.834 . . . . . . . . 171 S H . 27493 1 183 . 1 1 92 92 SER N N 15 110.827 . . . . . . . . 171 S N . 27493 1 184 . 1 1 93 93 ALA H H 1 8.561 . . . . . . . . 172 A H . 27493 1 185 . 1 1 93 93 ALA N N 15 123.866 . . . . . . . . 172 A N . 27493 1 186 . 1 1 94 94 GLU H H 1 8.939 . . . . . . . . 173 E H . 27493 1 187 . 1 1 94 94 GLU N N 15 121.042 . . . . . . . . 173 E N . 27493 1 188 . 1 1 95 95 LYS H H 1 8.692 . . . . . . . . 174 K H . 27493 1 189 . 1 1 95 95 LYS N N 15 127.630 . . . . . . . . 174 K N . 27493 1 190 . 1 1 96 96 THR H H 1 8.118 . . . . . . . . 175 T H . 27493 1 191 . 1 1 96 96 THR N N 15 122.328 . . . . . . . . 175 T N . 27493 1 192 . 1 1 97 97 THR H H 1 8.079 . . . . . . . . 176 T H . 27493 1 193 . 1 1 97 97 THR N N 15 119.077 . . . . . . . . 176 T N . 27493 1 194 . 1 1 98 98 VAL H H 1 8.665 . . . . . . . . 177 V H . 27493 1 195 . 1 1 98 98 VAL N N 15 120.945 . . . . . . . . 177 V N . 27493 1 196 . 1 1 99 99 TYR H H 1 9.437 . . . . . . . . 178 Y H . 27493 1 197 . 1 1 99 99 TYR N N 15 119.154 . . . . . . . . 178 Y N . 27493 1 198 . 1 1 100 100 MET H H 1 8.615 . . . . . . . . 179 M H . 27493 1 199 . 1 1 100 100 MET N N 15 123.625 . . . . . . . . 179 M N . 27493 1 200 . 1 1 101 101 VAL H H 1 8.239 . . . . . . . . 180 V H . 27493 1 201 . 1 1 101 101 VAL N N 15 114.149 . . . . . . . . 180 V N . 27493 1 202 . 1 1 102 102 ASP H H 1 8.536 . . . . . . . . 181 D H . 27493 1 203 . 1 1 102 102 ASP N N 15 121.963 . . . . . . . . 181 D N . 27493 1 204 . 1 1 103 103 TYR H H 1 8.922 . . . . . . . . 182 Y H . 27493 1 205 . 1 1 103 103 TYR N N 15 118.706 . . . . . . . . 182 Y N . 27493 1 206 . 1 1 104 104 THR H H 1 7.963 . . . . . . . . 183 T H . 27493 1 207 . 1 1 104 104 THR N N 15 117.421 . . . . . . . . 183 T N . 27493 1 208 . 1 1 105 105 SER H H 1 8.751 . . . . . . . . 184 S H . 27493 1 209 . 1 1 105 105 SER N N 15 121.996 . . . . . . . . 184 S N . 27493 1 210 . 1 1 106 106 THR H H 1 9.926 . . . . . . . . 185 T H . 27493 1 211 . 1 1 106 106 THR N N 15 121.296 . . . . . . . . 185 T N . 27493 1 212 . 1 1 107 107 THR H H 1 8.072 . . . . . . . . 186 T H . 27493 1 213 . 1 1 107 107 THR N N 15 112.167 . . . . . . . . 186 T N . 27493 1 214 . 1 1 109 109 GLY H H 1 7.629 . . . . . . . . 188 G H . 27493 1 215 . 1 1 109 109 GLY N N 15 110.970 . . . . . . . . 188 G N . 27493 1 216 . 1 1 110 110 GLU H H 1 7.970 . . . . . . . . 189 E H . 27493 1 217 . 1 1 110 110 GLU N N 15 120.476 . . . . . . . . 189 E N . 27493 1 218 . 1 1 111 111 LYS H H 1 8.516 . . . . . . . . 190 K H . 27493 1 219 . 1 1 111 111 LYS N N 15 123.688 . . . . . . . . 190 K N . 27493 1 220 . 1 1 112 112 VAL H H 1 8.998 . . . . . . . . 191 V H . 27493 1 221 . 1 1 112 112 VAL N N 15 130.745 . . . . . . . . 191 V N . 27493 1 222 . 1 1 113 113 LYS H H 1 8.353 . . . . . . . . 192 K H . 27493 1 223 . 1 1 113 113 LYS N N 15 125.547 . . . . . . . . 192 K N . 27493 1 224 . 1 1 114 114 ASN H H 1 9.573 . . . . . . . . 193 N H . 27493 1 225 . 1 1 114 114 ASN HD21 H 1 7.575 . . . . . . . . 193 N HD21 . 27493 1 226 . 1 1 114 114 ASN HD22 H 1 6.900 . . . . . . . . 193 N HD22 . 27493 1 227 . 1 1 114 114 ASN N N 15 119.642 . . . . . . . . 193 N N . 27493 1 228 . 1 1 114 114 ASN ND2 N 15 114.066 . . . . . . . . 193 N ND2 . 27493 1 229 . 1 1 115 115 HIS H H 1 9.245 . . . . . . . . 194 H H . 27493 1 230 . 1 1 115 115 HIS N N 15 118.242 . . . . . . . . 194 H N . 27493 1 231 . 1 1 116 116 LYS H H 1 6.679 . . . . . . . . 195 K H . 27493 1 232 . 1 1 116 116 LYS N N 15 128.370 . . . . . . . . 195 K N . 27493 1 233 . 1 1 117 117 TRP H H 1 7.169 . . . . . . . . 196 W H . 27493 1 234 . 1 1 117 117 TRP N N 15 118.537 . . . . . . . . 196 W N . 27493 1 235 . 1 1 118 118 VAL H H 1 8.909 . . . . . . . . 197 V H . 27493 1 236 . 1 1 118 118 VAL N N 15 114.344 . . . . . . . . 197 V N . 27493 1 237 . 1 1 119 119 THR H H 1 9.160 . . . . . . . . 198 T H . 27493 1 238 . 1 1 119 119 THR N N 15 113.662 . . . . . . . . 198 T N . 27493 1 239 . 1 1 120 120 GLU H H 1 8.108 . . . . . . . . 199 E H . 27493 1 240 . 1 1 120 120 GLU N N 15 118.556 . . . . . . . . 199 E N . 27493 1 241 . 1 1 121 121 ASP H H 1 8.085 . . . . . . . . 200 D H . 27493 1 242 . 1 1 121 121 ASP N N 15 113.212 . . . . . . . . 200 D N . 27493 1 243 . 1 1 122 122 GLU H H 1 7.903 . . . . . . . . 201 E H . 27493 1 244 . 1 1 122 122 GLU N N 15 118.573 . . . . . . . . 201 E N . 27493 1 245 . 1 1 123 123 LEU H H 1 7.417 . . . . . . . . 202 L H . 27493 1 246 . 1 1 123 123 LEU N N 15 117.259 . . . . . . . . 202 L N . 27493 1 247 . 1 1 124 124 SER H H 1 8.727 . . . . . . . . 203 S H . 27493 1 248 . 1 1 124 124 SER N N 15 114.296 . . . . . . . . 203 S N . 27493 1 249 . 1 1 125 125 ALA H H 1 8.693 . . . . . . . . 204 A H . 27493 1 250 . 1 1 125 125 ALA N N 15 126.400 . . . . . . . . 204 A N . 27493 1 251 . 1 1 126 126 LYS H H 1 8.118 . . . . . . . . 205 K H . 27493 1 252 . 1 1 126 126 LYS N N 15 122.328 . . . . . . . . 205 K N . 27493 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27493 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27493 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 8 8 GLN NE2 N 15 112.693 . . . . . . . . 87 Q NE2 . 27493 2 2 . 1 1 12 12 ASN ND2 N 15 112.234 . . . . . . . . 91 N ND2 . 27493 2 3 . 1 1 43 43 ASN ND2 N 15 110.970 . . . . . . . . 122 N ND2 . 27493 2 4 . 1 1 46 46 GLN NE2 N 15 112.722 . . . . . . . . 125 Q NE2 . 27493 2 5 . 1 1 56 56 GLN NE2 N 15 111.320 . . . . . . . . 135 Q NE2 . 27493 2 6 . 1 1 68 68 GLN NE2 N 15 113.254 . . . . . . . . 147 Q NE2 . 27493 2 7 . 1 1 72 72 GLN NE2 N 15 112.610 . . . . . . . . 151 Q NE2 . 27493 2 8 . 1 1 114 114 ASN ND2 N 15 114.063 . . . . . . . . 193 N ND2 . 27493 2 stop_ save_