data_21022 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21022 _Entry.Title ; MDCSGCSRPG cyclic + copper(I) from acidic ; _Entry.Type 'small molecule structure' _Entry.Version_type new _Entry.Submission_date 2012-08-02 _Entry.Accession_date 2012-08-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; MDCSGCSRPG head-to-tail cyclic peptide, derived from copper(I) metallochaperone protein binding sites, with Cu(I) from acidic conditions, without using any constraints to the metal atom, lower energy ensemble (A). ; _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.Entry_ID 1 Michal Shoshan . S . 21022 2 Deborah Shalev . E . 21022 3 Edit Tshuva . Y . 21022 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 21022 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Copper(I) . 21022 metallochaperones . 21022 'Peptide model' . 21022 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21022 conformer_family_coord_set 1 21022 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 48 21022 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 . . 2013-03-21 2012-08-02 original author 'original release; coordinate file annotated by PDBj' 21022 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21023 'MDCSGCSRPG head-to-tail cyclic peptide + Cu(I) no metal constraint - high energy ensemble (B)' 21022 BMRB 21024 'MDCSGCSRPG cyclic peptide bound to Cu(I) from acidic conditions' 21022 BMRB 21025 'MDCSGCSRPG+Zn from acidic conditions' 21022 BMRB 21026 'MDCSGCSRPG + Zn from basic conditions' 21022 BMRB 21027 'MDCSGCSRPG + Zn from basic conditions - tridentate binding' 21022 BMRB 21028 'MDCSGCSRPG-Zn-water complex from acidic conditions' 21022 stop_ save_ ############### # Citations # ############### save_Our_article _Citation.Sf_category citations _Citation.Sf_framecode Our_article _Citation.Entry_ID 21022 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23458158 _Citation.Full_citation . _Citation.Title 'Peptide Models of Cu(I) and Zn(II) Metallochaperones: The Effect of pH on Coordination and Mechanistic Implications.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Inorg. Chem.' _Citation.Journal_name_full 'Inorganic chemistry' _Citation.Journal_volume 52 _Citation.Journal_issue 6 _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 2993 _Citation.Page_last 3000 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Michal Shoshan . S. . 21022 1 2 Deborah Shalev . E. . 21022 1 3 Edit Tshuva . Y. . 21022 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21022 _Assembly.ID 1 _Assembly.Name MDCSGCSRPG _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _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 MDCSGCSRPG 1 $MDCSGCSRPG A . yes native yes no . . 'MDCSGCSRPG cyclic peptide in solution with copper, structure determined without binding to copper' 21022 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 peptide single . 1 MDCSGCSRPG 1 MET 1 1 N . 1 MDCSGCSRPG 1 GLY 10 10 C . . 1 MET N . . 10 GLY C 21022 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MDCSGCSRPG _Entity.Sf_category entity _Entity.Sf_framecode MDCSGCSRPG _Entity.Entry_ID 21022 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MDCSGCSRPG _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code MDCSGCSRPG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1013.144 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Head-to-tail cyclic peptide' _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 MET . 21022 1 2 2 ASP . 21022 1 3 3 CYS . 21022 1 4 4 SER . 21022 1 5 5 GLY . 21022 1 6 6 CYS . 21022 1 7 7 SER . 21022 1 8 8 ARG . 21022 1 9 9 PRO . 21022 1 10 10 GLY . 21022 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 21022 1 . ASP 2 2 21022 1 . CYS 3 3 21022 1 . SER 4 4 21022 1 . GLY 5 5 21022 1 . CYS 6 6 21022 1 . SER 7 7 21022 1 . ARG 8 8 21022 1 . PRO 9 9 21022 1 . GLY 10 10 21022 1 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 21022 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MDCSGCSRPG . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21022 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 21022 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MDCSGCSRPG . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21022 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21022 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The peptide was dissolved in triple-distilled water (TDW) at pH 3.0. After lyophilization the apo peptide (2.0 mg, 2.01 umol) was dissolved in DMSO-d6 (500 uL) and was used as a control solution. In a separate flask, the peptide (2.0 mg, 2.01 umol) was dissolved in DMSO-d6 (450 uL) and CuCl was added from a stock solution (50 uL, 40.0 mM) in DMSO-d6, giving a dilution factor of 10 and a final CuCl concentration of 4.0 mM. All work was performed in a nitrogen glove-box. Samples remained colorless throughout the measurement. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 MDCSGCSRPG 'natural abundance' . . 1 $MDCSGCSRPG . protein 4.0 . . mM . . . . 21022 1 2 DMSO [U-2H] . . . . . . solvent . . mM . . . . 21022 1 3 CuCl 'natural abundance' . . . . . . 4.0 . . mM . . . . 21022 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 21022 _Sample_condition_list.ID 1 _Sample_condition_list.Details '5 mm NMR tube' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 3.0 0.3 pH 21022 1 temperature 298 0.1 K 21022 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 21022 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 21022 1 'Chimera UCSF' 'Pettersen, E. F.; Goddard, T. D.; Huang, C. C.; Couch, G. S.; Greenblatt, D. M.; Meng, E. C.; Ferrin, T. E. Journal of Computational Chemistry 2004, 25, 1605.' . 21022 1 Goddard . . 21022 1 'Koradi, Billeter and Wuthrich' . . 21022 1 'Schwieters, Kuszewski, Tjandra and Clore' . . 21022 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 21022 1 collection 21022 1 'data analysis' 21022 1 'peak picking' 21022 1 processing 21022 1 refinement 21022 1 'structure solution' 21022 1 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 21022 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '+ XYZ gradients, selective probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE DMX' _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 21022 _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 DMX' . 600 '+ XYZ gradients, selective probe' . . 21022 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 21022 _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-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21022 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21022 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21022 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_DMSO _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_DMSO _Chem_shift_reference.Entry_ID 21022 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Relative to DMSO at 2.50 ppm' 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO 'methyl protons' . . . . ppm 2.50 internal direct 1 . . . . . . . . . 21022 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_MDC+Cu-acidic _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_MDC+Cu-acidic _Assigned_chem_shift_list.Entry_ID 21022 _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_DMSO _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-1H COSY' . . . 21022 1 2 '2D 1H-1H TOCSY' . . . 21022 1 3 '2D 1H-1H NOESY' . . . 21022 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 21022 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 MET H H 1 6.99 . . . . . . . 1 MET H . 21022 1 2 . 1 1 1 1 MET HA H 1 4.49 . . . . . . . 1 MET HA . 21022 1 3 . 1 1 1 1 MET HB2 H 1 2.36 . . . . . . . 1 MET HB2 . 21022 1 4 . 1 1 1 1 MET HB3 H 1 1.89 . . . . . . . 1 MET HB3 . 21022 1 5 . 1 1 1 1 MET HG2 H 1 2.58 . . . . . . . 1 MET HG2 . 21022 1 6 . 1 1 1 1 MET HG3 H 1 2.58 . . . . . . . 1 MET HG3 . 21022 1 7 . 1 1 2 2 ASP H H 1 8.80 . . . . . . . 2 ASP H . 21022 1 8 . 1 1 2 2 ASP HA H 1 4.62 . . . . . . . 2 ASP HA . 21022 1 9 . 1 1 2 2 ASP HB2 H 1 2.77 . . . . . . . 2 ASP HB2 . 21022 1 10 . 1 1 2 2 ASP HB3 H 1 2.46 . . . . . . . 2 ASP HB3 . 21022 1 11 . 1 1 3 3 CYS H H 1 7.63 . . . . . . . 3 CYS H . 21022 1 12 . 1 1 3 3 CYS HA H 1 4.77 . . . . . . . 3 CYS HA . 21022 1 13 . 1 1 3 3 CYS HB2 H 1 2.97 . . . . . . . 3 CYS HB2 . 21022 1 14 . 1 1 3 3 CYS HB3 H 1 2.84 . . . . . . . 3 CYS HB3 . 21022 1 15 . 1 1 4 4 SER H H 1 9.09 . . . . . . . 4 SER H . 21022 1 16 . 1 1 4 4 SER HA H 1 4.14 . . . . . . . 4 SER HA . 21022 1 17 . 1 1 4 4 SER HB2 H 1 3.69 . . . . . . . 4 SER HB . 21022 1 18 . 1 1 4 4 SER HB3 H 1 3.69 . . . . . . . 4 SER HB . 21022 1 19 . 1 1 5 5 GLY H H 1 8.37 . . . . . . . 5 GLY H . 21022 1 20 . 1 1 5 5 GLY HA2 H 1 3.91 . . . . . . . 5 GLY HA2 . 21022 1 21 . 1 1 5 5 GLY HA3 H 1 3.49 . . . . . . . 5 GLY HA3 . 21022 1 22 . 1 1 6 6 CYS H H 1 7.27 . . . . . . . 6 CYS H . 21022 1 23 . 1 1 6 6 CYS HA H 1 4.82 . . . . . . . 6 CYS HA . 21022 1 24 . 1 1 6 6 CYS HB2 H 1 3.28 . . . . . . . 6 CYS HB2 . 21022 1 25 . 1 1 6 6 CYS HB3 H 1 2.83 . . . . . . . 6 CYS HB3 . 21022 1 26 . 1 1 7 7 SER H H 1 8.26 . . . . . . . 7 SER H . 21022 1 27 . 1 1 7 7 SER HA H 1 4.37 . . . . . . . 7 SER HA . 21022 1 28 . 1 1 7 7 SER HB2 H 1 3.72 . . . . . . . 7 SER HB . 21022 1 29 . 1 1 7 7 SER HB3 H 1 3.72 . . . . . . . 7 SER HB . 21022 1 30 . 1 1 8 8 ARG H H 1 7.69 . . . . . . . 8 ARG H . 21022 1 31 . 1 1 8 8 ARG HA H 1 4.59 . . . . . . . 8 ARG HA . 21022 1 32 . 1 1 8 8 ARG HB2 H 1 1.79 . . . . . . . 8 ARG HB2 . 21022 1 33 . 1 1 8 8 ARG HB3 H 1 1.69 . . . . . . . 8 ARG HB3 . 21022 1 34 . 1 1 8 8 ARG HD2 H 1 3.11 . . . . . . . 8 ARG HD2 . 21022 1 35 . 1 1 8 8 ARG HD3 H 1 3.11 . . . . . . . 8 ARG HD3 . 21022 1 36 . 1 1 8 8 ARG HE H 1 7.38 . . . . . . . 8 ARG HE . 21022 1 37 . 1 1 8 8 ARG HG2 H 1 1.56 . . . . . . . 8 ARG HG2 . 21022 1 38 . 1 1 8 8 ARG HG3 H 1 1.56 . . . . . . . 8 ARG HG3 . 21022 1 39 . 1 1 9 9 PRO HA H 1 4.20 . . . . . . . 9 PRO HA . 21022 1 40 . 1 1 9 9 PRO HB2 H 1 2.12 . . . . . . . 9 PRO HB2 . 21022 1 41 . 1 1 9 9 PRO HB3 H 1 1.74 . . . . . . . 9 PRO HB3 . 21022 1 42 . 1 1 9 9 PRO HD2 H 1 3.56 . . . . . . . 9 PRO HD2 . 21022 1 43 . 1 1 9 9 PRO HD3 H 1 3.56 . . . . . . . 9 PRO HD3 . 21022 1 44 . 1 1 9 9 PRO HG2 H 1 1.98 . . . . . . . 9 PRO HG2 . 21022 1 45 . 1 1 9 9 PRO HG3 H 1 1.87 . . . . . . . 9 PRO HG3 . 21022 1 46 . 1 1 10 10 GLY H H 1 8.80 . . . . . . . 10 GLY H . 21022 1 47 . 1 1 10 10 GLY HA2 H 1 3.90 . . . . . . . 10 GLY HA2 . 21022 1 48 . 1 1 10 10 GLY HA3 H 1 3.38 . . . . . . . 10 GLY HA3 . 21022 1 stop_ save_