data_25739 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25739 _Entry.Title ; Synthesis, Characterization and In Vitro Evaluation of New 99mTc/Re(V)-cyclized Octreotide Analogues: An Experimental and Computational Approach ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-01 _Entry.Accession_date 2015-08-01 _Entry.Last_release_date 2016-10-28 _Entry.Original_release_date 2016-10-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details '1H and 13C chemical shifts of ReO-SDPhe-TATE isomer 4' _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 Yawen Li . . . . 25739 2 Lixin Ma . . . . 25739 3 Vikram Gaddam . . . . 25739 4 Fabio Gallazzi . . . . 25739 5 Heather Hennkens . M. . . 25739 6 Michael Harmata . . . . 25739 7 Michael Lewis . R. . . 25739 8 Carol Deakyne . A. . . 25739 9 Silvia Jurisson . S. . . 25739 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25739 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 25739 '1H chemical shifts' 58 25739 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 . . 2016-10-28 . original BMRB . 25739 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25506 'Re-SDPhe-TATE isomer 1' 25739 BMRB 25507 'Linear SDPhe-TATE' 25739 BMRB 25738 'Re-SDPhe-TATE isomer 2' 25739 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25739 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26789775 _Citation.Full_citation . _Citation.Title ; Synthesis, Characterization, and In Vitro Evaluation of New (99m)Tc/Re(V)-Cyclized Octreotide Analogues: An Experimental and Computational Approach ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 55 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1124 _Citation.Page_last 1133 _Citation.Year 2016 _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 Yawen Li . . . . 25739 1 2 Lixin Ma . . . . 25739 1 3 Vikram Gaddam . . . . 25739 1 4 Fabio Gallazzi . . . . 25739 1 5 Heather Hennkens . M. . . 25739 1 6 Michael Harmata . . . . 25739 1 7 Michael Lewis . R. . . 25739 1 8 Carol Deakyne . A. . . 25739 1 9 Silvia Jurisson . S. . . 25739 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25739 _Assembly.ID 1 _Assembly.Name 'Re-SDPhe-TATE isomer 4' _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 1268 _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 'Re-SDPhe-TATE isomer 4' 1 $Re-SDPhe-TATE_isomer_4 A . yes native no no . . . 25739 1 2 Perrhenate 2 $entity_REO A . no na no no . . . 25739 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Re-SDPhe-TATE_isomer_4 _Entity.Sf_category entity _Entity.Sf_framecode Re-SDPhe-TATE_isomer_4 _Entity.Entry_ID 25739 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Re-SDPhe-TATE_isomer_4 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type cyclic-pseudo-peptide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XCYWKTCT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'residue 1 is a nonstandard amino acid; residue 4 is a D-Trp' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 'ReO is coordinated to the sulfur of SDPhe1, the backbone amide of Cys2, and the sulfurs of Cys2 and Cys7' _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 1 SDF-1 . 25739 1 2 2 CYS . 25739 1 3 3 TYR . 25739 1 4 4 TRP . 25739 1 5 5 LYS . 25739 1 6 6 THR . 25739 1 7 7 CYS . 25739 1 8 8 THR . 25739 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 . SDF-1 1 1 25739 1 . CYS 2 2 25739 1 . TYR 3 3 25739 1 . TRP 4 4 25739 1 . LYS 5 5 25739 1 . THR 6 6 25739 1 . CYS 7 7 25739 1 . THR 8 8 25739 1 stop_ save_ save_entity_REO _Entity.Sf_category entity _Entity.Sf_framecode entity_REO _Entity.Entry_ID 25739 _Entity.ID 2 _Entity.BMRB_code REO _Entity.Name PERRHENATE _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 250.205 _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 PERRHENATE BMRB 25739 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID PERRHENATE BMRB 25739 2 REO 'Three letter code' 25739 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 REO $chem_comp_REO 25739 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 25739 _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 $Re-SDPhe-TATE_isomer_4 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25739 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 25739 _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 $Re-SDPhe-TATE_isomer_4 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25739 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_REO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_REO _Chem_comp.Entry_ID 25739 _Chem_comp.ID REO _Chem_comp.Provenance PDB _Chem_comp.Name PERRHENATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code REO _Chem_comp.PDB_code REO _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 REO _Chem_comp.Number_atoms_all 5 _Chem_comp.Number_atoms_nh 5 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/4O.Re/q;;;-1; _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 -1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'O4 Re' _Chem_comp.Formula_weight 250.205 _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 1HNU _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/4O.Re/q;;;-1; InChI InChI 1.03 25739 REO WPWXHJFQOFOBAC-UHFFFAOYSA-N InChIKey InChI 1.03 25739 REO [O-][Re](=O)(=O)=O SMILES ACDLabs 10.04 25739 REO [O-][Re](=O)(=O)=O SMILES CACTVS 3.341 25739 REO [O-][Re](=O)(=O)=O SMILES 'OpenEye OEToolkits' 1.5.0 25739 REO [O-][Re](=O)(=O)=O SMILES_CANONICAL CACTVS 3.341 25739 REO [O-][Re](=O)(=O)=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25739 REO 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 oxido(trioxo)rhenium 'SYSTEMATIC NAME' ACDLabs 10.04 25739 REO oxido-trioxo-rhenium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25739 REO 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 RE RE RE RE . RE . . N 0 . . . 0 no no . . . . 57.949 . 59.132 . 12.951 . -0.026 -0.001 0.000 1 . 25739 REO O12 O12 O12 O12 . O . . N 0 . . . 1 no no . . . . 56.907 . 58.509 . 11.848 . 1.963 -0.212 0.000 2 . 25739 REO O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . 57.322 . 59.150 . 14.524 . -0.517 0.878 -1.424 3 . 25739 REO O14 O14 O14 O14 . O . . N 0 . . . 1 no no . . . . 58.171 . 60.782 . 12.573 . -0.777 -1.574 0.000 4 . 25739 REO O15 O15 O15 O15 . O . . N -1 . . . 1 no no . . . . 59.363 . 58.165 . 12.985 . -0.517 0.878 1.424 5 . 25739 REO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB RE O12 no N 1 . 25739 REO 2 . DOUB RE O13 no N 2 . 25739 REO 3 . DOUB RE O14 no N 3 . 25739 REO 4 . SING RE O15 no N 4 . 25739 REO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25739 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 71%water/10%D2O/19%CD3CN _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 'Re-SDPhe-TATE isomer 4' 'natural abundance' . . 1 $Re-SDPhe-TATE_isomer_4 . . 1 . . mM . . . . 25739 1 2 H2O 'natural abundance' . . . . . . 71 . . % . . . . 25739 1 3 D2O na . . . . . . 10 . . % . . . . 25739 1 4 CD3CN na . . . . . . 19 . . % . . . . 25739 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 25739 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 25739 1 pH 4 0.5 pH 25739 1 pressure 1 . atm 25739 1 temperature 273 . K 25739 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25739 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25739 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25739 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25739 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25739 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25739 2 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 25739 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25739 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25739 _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 Varian INOVA . 600 . . . 25739 1 2 spectrometer_2 Bruker Avance . 800 . . . 25739 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 25739 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25739 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25739 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25739 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 25739 _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 na indirect 0.251449530 . . . . . 25739 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25739 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 25739 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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-13C HSQC' . . . 25739 1 2 '2D 1H-1H TOCSY' . . . 25739 1 3 '2D 1H-1H NOESY' . . . 25739 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SDF-1 HA H 1 4.56 0.01 . 1 . . . . 1 SDF-1 HA . 25739 1 2 . 1 1 1 1 SDF-1 HB2 H 1 3.04 0.01 . 2 . . . . 1 SDF-1 HB2 . 25739 1 3 . 1 1 1 1 SDF-1 HB3 H 1 3.64 0.01 . 2 . . . . 1 SDF-1 HB3 . 25739 1 4 . 1 1 1 1 SDF-1 HD1 H 1 7.47 0.01 . 3 . . . . 1 SDF-1 HD1 . 25739 1 5 . 1 1 1 1 SDF-1 HD2 H 1 7.47 0.01 . 3 . . . . 1 SDF-1 HD2 . 25739 1 6 . 1 1 1 1 SDF-1 HE1 H 1 7.41 0.01 . 3 . . . . 1 SDF-1 HE1 . 25739 1 7 . 1 1 1 1 SDF-1 HE2 H 1 7.41 0.01 . 3 . . . . 1 SDF-1 HE2 . 25739 1 8 . 1 1 1 1 SDF-1 HZ H 1 7.42 0.01 . 1 . . . . 1 SDF-1 HZ . 25739 1 9 . 1 1 1 1 SDF-1 CB C 13 37.4 0.1 . 1 . . . . 1 SDF-1 CB . 25739 1 10 . 1 1 1 1 SDF-1 CD1 C 13 124.1 0.1 . 3 . . . . 1 SDF-1 CD1 . 25739 1 11 . 1 1 1 1 SDF-1 CD2 C 13 124.1 0.1 . 3 . . . . 1 SDF-1 CD2 . 25739 1 12 . 1 1 1 1 SDF-1 CE1 C 13 125.3 0.1 . 3 . . . . 1 SDF-1 CE1 . 25739 1 13 . 1 1 1 1 SDF-1 CE2 C 13 125.3 0.1 . 3 . . . . 1 SDF-1 CE2 . 25739 1 14 . 1 1 1 1 SDF-1 CZ C 13 122.4 0.1 . 1 . . . . 1 SDF-1 CZ . 25739 1 15 . 1 1 2 2 CYS HA H 1 5.46 0.01 . 1 . . . . 2 C HA . 25739 1 16 . 1 1 2 2 CYS HB2 H 1 3.38 0.01 . 2 . . . . 2 C HB2 . 25739 1 17 . 1 1 2 2 CYS HB3 H 1 3.55 0.01 . 2 . . . . 2 C HB3 . 25739 1 18 . 1 1 3 3 TYR H H 1 7.71 0.01 . 1 . . . . 3 Y HN . 25739 1 19 . 1 1 3 3 TYR HA H 1 4.45 0.01 . 1 . . . . 3 Y HA . 25739 1 20 . 1 1 3 3 TYR HB2 H 1 3.04 0.01 . 2 . . . . 3 Y HB2 . 25739 1 21 . 1 1 3 3 TYR HB3 H 1 3.16 0.01 . 2 . . . . 3 Y HB3 . 25739 1 22 . 1 1 3 3 TYR HD1 H 1 7.24 0.01 . 3 . . . . 3 Y HD1 . 25739 1 23 . 1 1 3 3 TYR HD2 H 1 7.24 0.01 . 3 . . . . 3 Y HD2 . 25739 1 24 . 1 1 3 3 TYR HE1 H 1 7.01 0.01 . 3 . . . . 3 Y HE1 . 25739 1 25 . 1 1 3 3 TYR HE2 H 1 7.01 0.01 . 3 . . . . 3 Y HE2 . 25739 1 26 . 1 1 3 3 TYR CA C 13 51.9 0.1 . 1 . . . . 3 Y CA . 25739 1 27 . 1 1 3 3 TYR CB C 13 30.9 0.1 . 1 . . . . 3 Y CB . 25739 1 28 . 1 1 3 3 TYR CD1 C 13 126.3 0.1 . 3 . . . . 3 Y CD1 . 25739 1 29 . 1 1 3 3 TYR CD2 C 13 126.3 0.1 . 3 . . . . 3 Y CD2 . 25739 1 30 . 1 1 3 3 TYR CE1 C 13 111.3 0.1 . 3 . . . . 3 Y CE1 . 25739 1 31 . 1 1 3 3 TYR CE2 C 13 111.3 0.1 . 3 . . . . 3 Y CE2 . 25739 1 32 . 1 1 4 4 TRP H H 1 7.86 0.01 . 1 . . . . 4 W HN . 25739 1 33 . 1 1 4 4 TRP HA H 1 4.62 0.01 . 1 . . . . 4 W HA . 25739 1 34 . 1 1 4 4 TRP HB2 H 1 3.14 0.01 . 2 . . . . 4 W HB2 . 25739 1 35 . 1 1 4 4 TRP HB3 H 1 3.30 0.01 . 2 . . . . 4 W HB3 . 25739 1 36 . 1 1 4 4 TRP HD1 H 1 7.06 0.01 . 1 . . . . 4 W HD1 . 25739 1 37 . 1 1 4 4 TRP HE1 H 1 10.19 0.01 . 1 . . . . 4 W HE1 . 25739 1 38 . 1 1 4 4 TRP HE3 H 1 7.54 0.01 . 1 . . . . 4 W HE3 . 25739 1 39 . 1 1 4 4 TRP HZ2 H 1 7.66 0.01 . 1 . . . . 4 W HZ2 . 25739 1 40 . 1 1 4 4 TRP HZ3 H 1 7.28 0.01 . 1 . . . . 4 W HZ3 . 25739 1 41 . 1 1 4 4 TRP HH2 H 1 7.37 0.01 . 1 . . . . 4 W HH2 . 25739 1 42 . 1 1 4 4 TRP CB C 13 21.3 0.1 . 1 . . . . 4 W CB . 25739 1 43 . 1 1 4 4 TRP CD1 C 13 120.2 0.1 . 1 . . . . 4 W CD1 . 25739 1 44 . 1 1 4 4 TRP CE3 C 13 114.1 0.1 . 1 . . . . 4 W CE3 . 25739 1 45 . 1 1 4 4 TRP CZ2 C 13 107.5 0.1 . 1 . . . . 4 W CZ2 . 25739 1 46 . 1 1 4 4 TRP CZ3 C 13 115.0 0.1 . 1 . . . . 4 W CZ3 . 25739 1 47 . 1 1 4 4 TRP CH2 C 13 117.5 0.1 . 1 . . . . 4 W CH2 . 25739 1 48 . 1 1 5 5 LYS H H 1 8.05 0.01 . 1 . . . . 5 K HN . 25739 1 49 . 1 1 5 5 LYS HA H 1 4.18 0.01 . 1 . . . . 5 K HA . 25739 1 50 . 1 1 5 5 LYS HB2 H 1 1.70 0.01 . 2 . . . . 5 K HB2 . 25739 1 51 . 1 1 5 5 LYS HB3 H 1 1.70 0.01 . 2 . . . . 5 K HB3 . 25739 1 52 . 1 1 5 5 LYS HG2 H 1 1.04 0.01 . 2 . . . . 5 K HG2 . 25739 1 53 . 1 1 5 5 LYS HG3 H 1 1.04 0.01 . 2 . . . . 5 K HG3 . 25739 1 54 . 1 1 5 5 LYS HD2 H 1 1.59 0.01 . 2 . . . . 5 K HD2 . 25739 1 55 . 1 1 5 5 LYS HD3 H 1 1.59 0.01 . 2 . . . . 5 K HD3 . 25739 1 56 . 1 1 5 5 LYS HE2 H 1 2.93 0.01 . 2 . . . . 5 K HE2 . 25739 1 57 . 1 1 5 5 LYS HE3 H 1 2.93 0.01 . 2 . . . . 5 K HE3 . 25739 1 58 . 1 1 5 5 LYS HZ1 H 1 7.53 0.01 . 1 . . . . 5 K HZ . 25739 1 59 . 1 1 5 5 LYS HZ2 H 1 7.53 0.01 . 1 . . . . 5 K HZ . 25739 1 60 . 1 1 5 5 LYS HZ3 H 1 7.53 0.01 . 1 . . . . 5 K HZ . 25739 1 61 . 1 1 5 5 LYS CG C 13 17.3 0.1 . 1 . . . . 5 K CG . 25739 1 62 . 1 1 5 5 LYS CD C 13 21.7 0.1 . 1 . . . . 5 K CD . 25739 1 63 . 1 1 5 5 LYS CE C 13 34.7 0.1 . 1 . . . . 5 K CE . 25739 1 64 . 1 1 6 6 THR H H 1 7.23 0.01 . 1 . . . . 6 T HN . 25739 1 65 . 1 1 6 6 THR HA H 1 4.26 0.01 . 1 . . . . 6 T HA . 25739 1 66 . 1 1 6 6 THR HB H 1 4.43 0.01 . 2 . . . . 6 T HB . 25739 1 67 . 1 1 6 6 THR HG21 H 1 1.38 0.01 . 2 . . . . 6 T HG2 . 25739 1 68 . 1 1 6 6 THR HG22 H 1 1.38 0.01 . 2 . . . . 6 T HG2 . 25739 1 69 . 1 1 6 6 THR HG23 H 1 1.38 0.01 . 2 . . . . 6 T HG2 . 25739 1 70 . 1 1 6 6 THR CA C 13 55.9 0.1 . 1 . . . . 6 T CA . 25739 1 71 . 1 1 6 6 THR CB C 13 62.2 0.1 . 1 . . . . 6 T CB . 25739 1 72 . 1 1 7 7 CYS H H 1 7.95 0.01 . 1 . . . . 7 C HN . 25739 1 73 . 1 1 7 7 CYS HA H 1 5.37 0.01 . 1 . . . . 7 C HA . 25739 1 74 . 1 1 7 7 CYS HB2 H 1 4.34 0.01 . 2 . . . . 7 C HB2 . 25739 1 75 . 1 1 7 7 CYS HB3 H 1 4.34 0.01 . 2 . . . . 7 C HB3 . 25739 1 76 . 1 1 7 7 CYS CB C 13 29.6 0.1 . 1 . . . . 7 C CB . 25739 1 77 . 1 1 8 8 THR H H 1 7.52 0.01 . 1 . . . . 8 T HN . 25739 1 78 . 1 1 8 8 THR HA H 1 4.46 0.01 . 1 . . . . 8 T HA . 25739 1 79 . 1 1 8 8 THR HB H 1 4.43 0.01 . 2 . . . . 8 T HB . 25739 1 80 . 1 1 8 8 THR HG21 H 1 1.31 0.01 . 2 . . . . 8 T HG2 . 25739 1 81 . 1 1 8 8 THR HG22 H 1 1.31 0.01 . 2 . . . . 8 T HG2 . 25739 1 82 . 1 1 8 8 THR HG23 H 1 1.31 0.01 . 2 . . . . 8 T HG2 . 25739 1 83 . 1 1 8 8 THR CA C 13 54.5 0.1 . 1 . . . . 8 T CA . 25739 1 84 . 1 1 8 8 THR CB C 13 63.2 0.1 . 1 . . . . 8 T CB . 25739 1 stop_ save_