data_18949 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18949 _Entry.Title ; The H/D-exchange Kinetics of the Escherichia coli Co-chaperonin GroES studied by 2D-NMR and DMSO-Quenched Exchange Methods ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-14 _Entry.Accession_date 2013-01-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _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 Mahesh Chandak . . . 18949 2 Takashi Nakamura . . . 18949 3 Koki Makabe . . . 18949 4 Toshio Takenaka . . . 18949 5 Atsushi Mukaiyama . . . 18949 6 Tapan Chaudhuri . K. . 18949 7 Jin Chen . . . 18949 8 Koichi Kato . . . 18949 9 Kunihiro Kuwajima . . . 18949 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18949 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 43 18949 '1H chemical shifts' 45 18949 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 . . 2013-07-09 2013-01-14 update BMRB 'update entry citation' 18949 1 . . 2013-06-04 2013-01-14 original author 'original release' 18949 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18949 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23583779 _Citation.Full_citation . _Citation.Title 'The H/D-Exchange Kinetics of the Escherichia coli Co-Chaperonin GroES Studied by 2D NMR and DMSO-Quenched Exchange Methods.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 425 _Citation.Journal_issue 14 _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 2541 _Citation.Page_last 2560 _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 Mahesh Chandak . S. . 18949 1 2 Takashi Nakamura . . . 18949 1 3 Koki Makabe . . . 18949 1 4 Toshio Takenaka . . . 18949 1 5 Atsushi Mukaiyama . . . 18949 1 6 Tapan Chaudhuri . K. . 18949 1 7 Koichi Kato . . . 18949 1 8 Kunihiro Kuwajima . . . 18949 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18949 _Assembly.ID 1 _Assembly.Name GroES _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 GroES_1 1 $GroES A . yes denatured no no . . . 18949 1 2 GroES_2 1 $GroES B . no denatured no no . . . 18949 1 3 GroES_3 1 $GroES C . no denatured no no . . . 18949 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GroES _Entity.Sf_category entity _Entity.Sf_framecode GroES _Entity.Entry_ID 18949 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GroES _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 ; MNIRPLHDRVIVLRLEVETK SAGGIVLTGSAAAKSTRGEV LAVGNGRILENGEVLPLDVL VGDIVIFNDGYGVLSELIDN EEVDIMSESDILAIVEA ; _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 97 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 18949 1 2 2 ASN . 18949 1 3 3 ILE . 18949 1 4 4 ARG . 18949 1 5 5 PRO . 18949 1 6 6 LEU . 18949 1 7 7 HIS . 18949 1 8 8 ASP . 18949 1 9 9 ARG . 18949 1 10 10 VAL . 18949 1 11 11 ILE . 18949 1 12 12 VAL . 18949 1 13 13 LEU . 18949 1 14 14 ARG . 18949 1 15 15 LEU . 18949 1 16 16 GLU . 18949 1 17 17 VAL . 18949 1 18 18 GLU . 18949 1 19 19 THR . 18949 1 20 20 LYS . 18949 1 21 21 SER . 18949 1 22 22 ALA . 18949 1 23 23 GLY . 18949 1 24 24 GLY . 18949 1 25 25 ILE . 18949 1 26 26 VAL . 18949 1 27 27 LEU . 18949 1 28 28 THR . 18949 1 29 29 GLY . 18949 1 30 30 SER . 18949 1 31 31 ALA . 18949 1 32 32 ALA . 18949 1 33 33 ALA . 18949 1 34 34 LYS . 18949 1 35 35 SER . 18949 1 36 36 THR . 18949 1 37 37 ARG . 18949 1 38 38 GLY . 18949 1 39 39 GLU . 18949 1 40 40 VAL . 18949 1 41 41 LEU . 18949 1 42 42 ALA . 18949 1 43 43 VAL . 18949 1 44 44 GLY . 18949 1 45 45 ASN . 18949 1 46 46 GLY . 18949 1 47 47 ARG . 18949 1 48 48 ILE . 18949 1 49 49 LEU . 18949 1 50 50 GLU . 18949 1 51 51 ASN . 18949 1 52 52 GLY . 18949 1 53 53 GLU . 18949 1 54 54 VAL . 18949 1 55 55 LEU . 18949 1 56 56 PRO . 18949 1 57 57 LEU . 18949 1 58 58 ASP . 18949 1 59 59 VAL . 18949 1 60 60 LEU . 18949 1 61 61 VAL . 18949 1 62 62 GLY . 18949 1 63 63 ASP . 18949 1 64 64 ILE . 18949 1 65 65 VAL . 18949 1 66 66 ILE . 18949 1 67 67 PHE . 18949 1 68 68 ASN . 18949 1 69 69 ASP . 18949 1 70 70 GLY . 18949 1 71 71 TYR . 18949 1 72 72 GLY . 18949 1 73 73 VAL . 18949 1 74 74 LEU . 18949 1 75 75 SER . 18949 1 76 76 GLU . 18949 1 77 77 LEU . 18949 1 78 78 ILE . 18949 1 79 79 ASP . 18949 1 80 80 ASN . 18949 1 81 81 GLU . 18949 1 82 82 GLU . 18949 1 83 83 VAL . 18949 1 84 84 ASP . 18949 1 85 85 ILE . 18949 1 86 86 MET . 18949 1 87 87 SER . 18949 1 88 88 GLU . 18949 1 89 89 SER . 18949 1 90 90 ASP . 18949 1 91 91 ILE . 18949 1 92 92 LEU . 18949 1 93 93 ALA . 18949 1 94 94 ILE . 18949 1 95 95 VAL . 18949 1 96 96 GLU . 18949 1 97 97 ALA . 18949 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 18949 1 . ASN 2 2 18949 1 . ILE 3 3 18949 1 . ARG 4 4 18949 1 . PRO 5 5 18949 1 . LEU 6 6 18949 1 . HIS 7 7 18949 1 . ASP 8 8 18949 1 . ARG 9 9 18949 1 . VAL 10 10 18949 1 . ILE 11 11 18949 1 . VAL 12 12 18949 1 . LEU 13 13 18949 1 . ARG 14 14 18949 1 . LEU 15 15 18949 1 . GLU 16 16 18949 1 . VAL 17 17 18949 1 . GLU 18 18 18949 1 . THR 19 19 18949 1 . LYS 20 20 18949 1 . SER 21 21 18949 1 . ALA 22 22 18949 1 . GLY 23 23 18949 1 . GLY 24 24 18949 1 . ILE 25 25 18949 1 . VAL 26 26 18949 1 . LEU 27 27 18949 1 . THR 28 28 18949 1 . GLY 29 29 18949 1 . SER 30 30 18949 1 . ALA 31 31 18949 1 . ALA 32 32 18949 1 . ALA 33 33 18949 1 . LYS 34 34 18949 1 . SER 35 35 18949 1 . THR 36 36 18949 1 . ARG 37 37 18949 1 . GLY 38 38 18949 1 . GLU 39 39 18949 1 . VAL 40 40 18949 1 . LEU 41 41 18949 1 . ALA 42 42 18949 1 . VAL 43 43 18949 1 . GLY 44 44 18949 1 . ASN 45 45 18949 1 . GLY 46 46 18949 1 . ARG 47 47 18949 1 . ILE 48 48 18949 1 . LEU 49 49 18949 1 . GLU 50 50 18949 1 . ASN 51 51 18949 1 . GLY 52 52 18949 1 . GLU 53 53 18949 1 . VAL 54 54 18949 1 . LEU 55 55 18949 1 . PRO 56 56 18949 1 . LEU 57 57 18949 1 . ASP 58 58 18949 1 . VAL 59 59 18949 1 . LEU 60 60 18949 1 . VAL 61 61 18949 1 . GLY 62 62 18949 1 . ASP 63 63 18949 1 . ILE 64 64 18949 1 . VAL 65 65 18949 1 . ILE 66 66 18949 1 . PHE 67 67 18949 1 . ASN 68 68 18949 1 . ASP 69 69 18949 1 . GLY 70 70 18949 1 . TYR 71 71 18949 1 . GLY 72 72 18949 1 . VAL 73 73 18949 1 . LEU 74 74 18949 1 . SER 75 75 18949 1 . GLU 76 76 18949 1 . LEU 77 77 18949 1 . ILE 78 78 18949 1 . ASP 79 79 18949 1 . ASN 80 80 18949 1 . GLU 81 81 18949 1 . GLU 82 82 18949 1 . VAL 83 83 18949 1 . ASP 84 84 18949 1 . ILE 85 85 18949 1 . MET 86 86 18949 1 . SER 87 87 18949 1 . GLU 88 88 18949 1 . SER 89 89 18949 1 . ASP 90 90 18949 1 . ILE 91 91 18949 1 . LEU 92 92 18949 1 . ALA 93 93 18949 1 . ILE 94 94 18949 1 . VAL 95 95 18949 1 . GLU 96 96 18949 1 . ALA 97 97 18949 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 18949 _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 $GroES . 562 organism . 'Escherichia coli' 'E. Coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 18949 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 18949 _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 $GroES . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . PETESWILD . . . . . . 18949 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18949 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 DMSO '[U-100% 15N]' . . . . . . 300 . . uM . . . . 18949 1 2 D2O 'natural abundance' . . . . . . 95 . . % . . . . 18949 1 3 H2O 'natural abundance' . . . . . . 5 . . % . . . . 18949 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 18949 _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 pH 6.5 . pH 18949 1 pressure 1 . atm 18949 1 temperature 273 . K 18949 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18949 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'One Moon Scientific,INC (NIH)' . . 18949 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18949 1 stop_ 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 18949 _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 JEOL ECA . 920 . . . 18949 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 18949 _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' no . . . . . . . . . . . . isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18949 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 18949 _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.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-d6 Tetramethylsilane . . . . ppm 0.0440 internal direct 1.00000 . . . . . . . . . 18949 1 N 15 DMSO-d6 Tetramethylsilane . . . . ppm 4.6322 internal indirect 0.101329118 . . . . . . . . . 18949 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 18949 _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' . . . 18949 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 7 7 HIS H H 1 8.0607 0.001 . 1 . . . . 7 HIS H . 18949 1 2 . 1 1 7 7 HIS N N 15 114.6721 0.001 . 1 . . . . 7 HIS N . 18949 1 3 . 1 1 8 8 ASP H H 1 8.3076 0.001 . 1 . . . . 8 ASP H . 18949 1 4 . 1 1 8 8 ASP N N 15 117.8402 0.001 . 1 . . . . 8 ASP N . 18949 1 5 . 1 1 10 10 VAL H H 1 7.7699 0.001 . 1 . . . . 10 VAL H . 18949 1 6 . 1 1 10 10 VAL N N 15 115.6370 0.001 . 1 . . . . 10 VAL N . 18949 1 7 . 1 1 11 11 ILE H H 1 7.7849 0.001 . 1 . . . . 11 ILE H . 18949 1 8 . 1 1 11 11 ILE N N 15 119.5217 0.001 . 1 . . . . 11 ILE N . 18949 1 9 . 1 1 12 12 VAL H H 1 7.8637 0.001 . 1 . . . . 12 VAL H . 18949 1 10 . 1 1 12 12 VAL N N 15 119.6770 0.001 . 1 . . . . 12 VAL N . 18949 1 11 . 1 1 19 19 THR H H 1 7.7468 0.001 . 1 . . . . 19 THR H . 18949 1 12 . 1 1 19 19 THR N N 15 112.0991 0.001 . 1 . . . . 19 THR N . 18949 1 13 . 1 1 20 20 LYS H H 1 7.9432 0.001 . 1 . . . . 20 LYS H . 18949 1 14 . 1 1 20 20 LYS N N 15 119.0213 0.001 . 1 . . . . 20 LYS N . 18949 1 15 . 1 1 22 22 ALA H H 1 8.1942 0.001 . 1 . . . . 22 ALA H . 18949 1 16 . 1 1 22 22 ALA N N 15 122.8899 0.001 . 1 . . . . 22 ALA N . 18949 1 17 . 1 1 23 23 GLY H H 1 8.1291 0.001 . 1 . . . . 23 GLY H . 18949 1 18 . 1 1 23 23 GLY N N 15 104.2210 0.001 . 1 . . . . 23 GLY N . 18949 1 19 . 1 1 24 24 GLY H H 1 8.0117 0.001 . 1 . . . . 24 GLY H . 18949 1 20 . 1 1 24 24 GLY N N 15 105.2927 0.001 . 1 . . . . 24 GLY N . 18949 1 21 . 1 1 26 26 VAL H H 1 7.9543 0.001 . 1 . . . . 26 VAL H . 18949 1 22 . 1 1 26 26 VAL N N 15 119.5314 0.001 . 1 . . . . 26 VAL N . 18949 1 23 . 1 1 27 27 LEU H H 1 8.0680 0.001 . 1 . . . . 27 LEU H . 18949 1 24 . 1 1 27 27 LEU N N 15 122.3315 0.001 . 1 . . . . 27 LEU N . 18949 1 25 . 1 1 28 28 THR H H 1 7.660 0.001 . 1 . . . . 28 THR H . 18949 1 26 . 1 1 28 28 THR N N 15 110.7139 0.001 . 1 . . . . 28 THR N . 18949 1 27 . 1 1 29 29 GLY H H 1 8.0433 0.001 . 1 . . . . 29 GLY H . 18949 1 28 . 1 1 29 29 GLY N N 15 107.0130 0.001 . 1 . . . . 29 GLY N . 18949 1 29 . 1 1 30 30 SER H H 1 8.0256 0.001 . 1 . . . . 30 SER H . 18949 1 30 . 1 1 31 31 ALA H H 1 8.0969 0.001 . 1 . . . . 31 ALA H . 18949 1 31 . 1 1 31 31 ALA N N 15 122.3497 0.001 . 1 . . . . 31 ALA N . 18949 1 32 . 1 1 33 33 ALA H H 1 7.8749 0.001 . 1 . . . . 33 ALA H . 18949 1 33 . 1 1 33 33 ALA N N 15 119.0084 0.001 . 1 . . . . 33 ALA N . 18949 1 34 . 1 1 34 34 LYS H H 1 7.8839 0.001 . 1 . . . . 34 LYS H . 18949 1 35 . 1 1 34 34 LYS N N 15 116.1398 0.001 . 1 . . . . 34 LYS N . 18949 1 36 . 1 1 36 36 THR H H 1 7.7528 0.001 . 1 . . . . 36 THR H . 18949 1 37 . 1 1 36 36 THR N N 15 111.8220 0.001 . 1 . . . . 36 THR N . 18949 1 38 . 1 1 37 37 ARG H H 1 7.9621 0.001 . 1 . . . . 37 ARG H . 18949 1 39 . 1 1 37 37 ARG N N 15 118.6546 0.001 . 1 . . . . 37 ARG N . 18949 1 40 . 1 1 38 38 GLY H H 1 8.1465 0.001 . 1 . . . . 38 GLY H . 18949 1 41 . 1 1 38 38 GLY N N 15 106.1336 0.001 . 1 . . . . 38 GLY N . 18949 1 42 . 1 1 41 41 LEU H H 1 8.0534 0.001 . 1 . . . . 41 LEU H . 18949 1 43 . 1 1 41 41 LEU N N 15 121.8013 0.001 . 1 . . . . 41 LEU N . 18949 1 44 . 1 1 42 42 ALA H H 1 7.9714 0.001 . 1 . . . . 42 ALA H . 18949 1 45 . 1 1 42 42 ALA N N 15 121.2574 0.001 . 1 . . . . 42 ALA N . 18949 1 46 . 1 1 43 43 VAL H H 1 7.7055 0.001 . 1 . . . . 43 VAL H . 18949 1 47 . 1 1 43 43 VAL N N 15 113.6622 0.001 . 1 . . . . 43 VAL N . 18949 1 48 . 1 1 44 44 GLY H H 1 8.1529 0.001 . 1 . . . . 44 GLY H . 18949 1 49 . 1 1 44 44 GLY N N 15 108.1232 0.001 . 1 . . . . 44 GLY N . 18949 1 50 . 1 1 45 45 ASN H H 1 8.1404 0.001 . 1 . . . . 45 ASN H . 18949 1 51 . 1 1 45 45 ASN N N 15 116.9270 0.001 . 1 . . . . 45 ASN N . 18949 1 52 . 1 1 50 50 GLU H H 1 7.9015 0.001 . 1 . . . . 50 GLU H . 18949 1 53 . 1 1 50 50 GLU N N 15 117.3302 0.001 . 1 . . . . 50 GLU N . 18949 1 54 . 1 1 51 51 ASN H H 1 8.1830 0.001 . 1 . . . . 51 ASN H . 18949 1 55 . 1 1 51 51 ASN N N 15 117.2805 0.001 . 1 . . . . 51 ASN N . 18949 1 56 . 1 1 62 62 GLY H H 1 8.1503 0.001 . 1 . . . . 62 GLY H . 18949 1 57 . 1 1 62 62 GLY N N 15 108.1137 0.001 . 1 . . . . 62 GLY N . 18949 1 58 . 1 1 65 65 VAL H H 1 7.8279 0.001 . 1 . . . . 65 VAL H . 18949 1 59 . 1 1 65 65 VAL N N 15 118.8934 0.001 . 1 . . . . 65 VAL N . 18949 1 60 . 1 1 69 69 ASP H H 1 8.3260 0.001 . 1 . . . . 69 ASP H . 18949 1 61 . 1 1 69 69 ASP N N 15 117.9781 0.001 . 1 . . . . 69 ASP N . 18949 1 62 . 1 1 70 70 GLY H H 1 8.1276 0.001 . 1 . . . . 70 GLY H . 18949 1 63 . 1 1 70 70 GLY N N 15 104.6762 0.001 . 1 . . . . 70 GLY N . 18949 1 64 . 1 1 71 71 TYR H H 1 7.8771 0.001 . 1 . . . . 71 TYR H . 18949 1 65 . 1 1 71 71 TYR N N 15 116.7395 0.001 . 1 . . . . 71 TYR N . 18949 1 66 . 1 1 72 72 GLY H H 1 8.2270 0.001 . 1 . . . . 72 GLY H . 18949 1 67 . 1 1 72 72 GLY N N 15 106.7403 0.001 . 1 . . . . 72 GLY N . 18949 1 68 . 1 1 73 73 VAL H H 1 7.8138 0.001 . 1 . . . . 73 VAL H . 18949 1 69 . 1 1 73 73 VAL N N 15 114.8482 0.001 . 1 . . . . 73 VAL N . 18949 1 70 . 1 1 79 79 ASP H H 1 8.229 0.001 . 1 . . . . 79 ASP H . 18949 1 71 . 1 1 79 79 ASP N N 15 120.0108 0.001 . 1 . . . . 79 ASP N . 18949 1 72 . 1 1 84 84 ASP H H 1 8.0088 0.001 . 1 . . . . 84 ASP H . 18949 1 73 . 1 1 84 84 ASP N N 15 121.8102 0.001 . 1 . . . . 84 ASP N . 18949 1 74 . 1 1 88 88 GLU H H 1 8.0526 0.001 . 1 . . . . 88 GLU H . 18949 1 75 . 1 1 88 88 GLU N N 15 118.6620 0.001 . 1 . . . . 88 GLU N . 18949 1 76 . 1 1 89 89 SER H H 1 7.9099 0.001 . 1 . . . . 89 SER H . 18949 1 77 . 1 1 90 90 ASP H H 1 8.2585 0.001 . 1 . . . . 90 ASP H . 18949 1 78 . 1 1 90 90 ASP N N 15 119.1491 0.001 . 1 . . . . 90 ASP N . 18949 1 79 . 1 1 91 91 ILE H H 1 7.6180 0.001 . 1 . . . . 91 ILE H . 18949 1 80 . 1 1 91 91 ILE N N 15 115.3892 0.001 . 1 . . . . 91 ILE N . 18949 1 81 . 1 1 93 93 ALA H H 1 7.8761 0.001 . 1 . . . . 93 ALA H . 18949 1 82 . 1 1 93 93 ALA N N 15 120.5585 0.001 . 1 . . . . 93 ALA N . 18949 1 83 . 1 1 94 94 ILE H H 1 7.7332 0.001 . 1 . . . . 94 ILE H . 18949 1 84 . 1 1 94 94 ILE N N 15 115.1860 0.001 . 1 . . . . 94 ILE N . 18949 1 85 . 1 1 95 95 VAL H H 1 7.7812 0.001 . 1 . . . . 95 VAL H . 18949 1 86 . 1 1 95 95 VAL N N 15 117.2669 0.001 . 1 . . . . 95 VAL N . 18949 1 87 . 1 1 97 97 ALA H H 1 8.1295 0.001 . 1 . . . . 97 ALA H . 18949 1 88 . 1 1 97 97 ALA N N 15 121.0726 0.001 . 1 . . . . 97 ALA N . 18949 1 stop_ save_