data_26954 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26954 _Entry.Title ; Fyn SH3 V39V/N53P/V55L delta56 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-23 _Entry.Accession_date 2016-11-23 _Entry.Last_release_date 2016-11-23 _Entry.Original_release_date 2016-11-23 _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 'Backbone chemical shifts for the truncation (delta56) mutant of FynSH3 V39V/N53P/V55L.' _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 David Libich . S. . . 26954 2 Vitali Tugarinov . . . . 26954 3 Rodolfo Ghirlando . . . . 26954 4 'G. Marius' Clore . . . . 26954 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratory of Chemical Physics' . 26954 2 . 'National Institutes of Health' . 26954 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 1 26954 assigned_chemical_shifts 1 26954 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 171 26954 '15N chemical shifts' 57 26954 '1H chemical shifts' 57 26954 'residual dipolar couplings' 43 26954 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 . . 2017-02-24 2016-11-23 update BMRB 'update entry citation' 26954 1 . . 2017-02-06 2016-11-23 original author 'original release' 26954 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26955 'Fyn SH3 WT delta57' 26954 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26954 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28156097 _Citation.Full_citation . _Citation.Title ; Confinement and Stabilization of Fyn SH3 Folding Intermediate Mimetics within the Cavity of the Chaperonin GroEL Demonstrated by Relaxation-Based NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue 7 _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 903 _Citation.Page_last 906 _Citation.Year 2017 _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 David Libich . S. . . 26954 1 2 Vitali Tugarinov . . . . 26954 1 3 Rodolfo Ghirlando . . . . 26954 1 4 'G. Marius' Clore . . . . 26954 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26954 _Assembly.ID 1 _Assembly.Name 'Fyn SH3 V39V/N53P/V55L delta56' _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 VPLd56 1 $VPLd56 A . yes native no no . . . 26954 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VPLd56 _Entity.Sf_category entity _Entity.Sf_framecode VPLd56 _Entity.Entry_ID 26954 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VPLd56 _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 ; GAMVQISTLFEALYDYEART EDDLSFHKGEKFQILNSSEG DWWEVRSLTTGETGYIPSPY L ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '-5 G' _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 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation ; A39V N53P V55L ; _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 -5 GLY . 26954 1 2 -4 ALA . 26954 1 3 -3 MET . 26954 1 4 -2 VAL . 26954 1 5 -1 GLN . 26954 1 6 0 ILE . 26954 1 7 1 SER . 26954 1 8 2 THR . 26954 1 9 3 LEU . 26954 1 10 4 PHE . 26954 1 11 5 GLU . 26954 1 12 6 ALA . 26954 1 13 7 LEU . 26954 1 14 8 TYR . 26954 1 15 9 ASP . 26954 1 16 10 TYR . 26954 1 17 11 GLU . 26954 1 18 12 ALA . 26954 1 19 13 ARG . 26954 1 20 14 THR . 26954 1 21 15 GLU . 26954 1 22 16 ASP . 26954 1 23 17 ASP . 26954 1 24 18 LEU . 26954 1 25 19 SER . 26954 1 26 20 PHE . 26954 1 27 21 HIS . 26954 1 28 22 LYS . 26954 1 29 23 GLY . 26954 1 30 24 GLU . 26954 1 31 25 LYS . 26954 1 32 26 PHE . 26954 1 33 27 GLN . 26954 1 34 28 ILE . 26954 1 35 29 LEU . 26954 1 36 30 ASN . 26954 1 37 31 SER . 26954 1 38 32 SER . 26954 1 39 33 GLU . 26954 1 40 34 GLY . 26954 1 41 35 ASP . 26954 1 42 36 TRP . 26954 1 43 37 TRP . 26954 1 44 38 GLU . 26954 1 45 39 VAL . 26954 1 46 40 ARG . 26954 1 47 41 SER . 26954 1 48 42 LEU . 26954 1 49 43 THR . 26954 1 50 44 THR . 26954 1 51 45 GLY . 26954 1 52 46 GLU . 26954 1 53 47 THR . 26954 1 54 48 GLY . 26954 1 55 49 TYR . 26954 1 56 50 ILE . 26954 1 57 51 PRO . 26954 1 58 52 SER . 26954 1 59 53 PRO . 26954 1 60 54 TYR . 26954 1 61 55 LEU . 26954 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 . GLY 1 1 26954 1 . ALA 2 2 26954 1 . MET 3 3 26954 1 . VAL 4 4 26954 1 . GLN 5 5 26954 1 . ILE 6 6 26954 1 . SER 7 7 26954 1 . THR 8 8 26954 1 . LEU 9 9 26954 1 . PHE 10 10 26954 1 . GLU 11 11 26954 1 . ALA 12 12 26954 1 . LEU 13 13 26954 1 . TYR 14 14 26954 1 . ASP 15 15 26954 1 . TYR 16 16 26954 1 . GLU 17 17 26954 1 . ALA 18 18 26954 1 . ARG 19 19 26954 1 . THR 20 20 26954 1 . GLU 21 21 26954 1 . ASP 22 22 26954 1 . ASP 23 23 26954 1 . LEU 24 24 26954 1 . SER 25 25 26954 1 . PHE 26 26 26954 1 . HIS 27 27 26954 1 . LYS 28 28 26954 1 . GLY 29 29 26954 1 . GLU 30 30 26954 1 . LYS 31 31 26954 1 . PHE 32 32 26954 1 . GLN 33 33 26954 1 . ILE 34 34 26954 1 . LEU 35 35 26954 1 . ASN 36 36 26954 1 . SER 37 37 26954 1 . SER 38 38 26954 1 . GLU 39 39 26954 1 . GLY 40 40 26954 1 . ASP 41 41 26954 1 . TRP 42 42 26954 1 . TRP 43 43 26954 1 . GLU 44 44 26954 1 . VAL 45 45 26954 1 . ARG 46 46 26954 1 . SER 47 47 26954 1 . LEU 48 48 26954 1 . THR 49 49 26954 1 . THR 50 50 26954 1 . GLY 51 51 26954 1 . GLU 52 52 26954 1 . THR 53 53 26954 1 . GLY 54 54 26954 1 . TYR 55 55 26954 1 . ILE 56 56 26954 1 . PRO 57 57 26954 1 . SER 58 58 26954 1 . PRO 59 59 26954 1 . TYR 60 60 26954 1 . LEU 61 61 26954 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 26954 _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 $VPLd56 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . 26954 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 26954 _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 $VPLd56 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli DE3 . . . . . pET21a . . . 26954 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26954 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 VPLd56 '[U-13C; U-15N]' . . 1 $VPLd56 . . 0.1 . . mM . . . . 26954 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 26954 1 3 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 26954 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 26954 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 26954 _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 7.0 . pH 26954 1 pressure 1 . atm 26954 1 temperature 283 . K 26954 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26954 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26954 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26954 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26954 1 processing 26954 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 26954 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26954 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 26954 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 26954 _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 . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26954 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26954 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26954 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26954 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 26954 _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 . . . . . 26954 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26954 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26954 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 26954 _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' . . . 26954 1 2 '3D HNCO' . . . 26954 1 3 '3D HNCACB' . . . 26954 1 4 '3D CBCA(CO)NH' . . . 26954 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 GLY C C 13 169.83 0.1 . 1 . . . . -5 G C . 26954 1 2 . 1 1 1 1 GLY CA C 13 43.214 0.1 . 1 . . . . -5 G CA . 26954 1 3 . 1 1 2 2 ALA H H 1 8.604 0.01 . 1 . . . . -4 A H . 26954 1 4 . 1 1 2 2 ALA C C 13 172.865 0.1 . 1 . . . . -4 A C . 26954 1 5 . 1 1 2 2 ALA CA C 13 52.374 0.1 . 1 . . . . -4 A CA . 26954 1 6 . 1 1 2 2 ALA CB C 13 19.469 0.1 . 1 . . . . -4 A CB . 26954 1 7 . 1 1 2 2 ALA N N 15 123.414 0.1 . 1 . . . . -4 A N . 26954 1 8 . 1 1 3 3 MET H H 1 8.525 0.01 . 1 . . . . -3 M H . 26954 1 9 . 1 1 3 3 MET C C 13 174.415 0.1 . 1 . . . . -3 M C . 26954 1 10 . 1 1 3 3 MET CA C 13 55.377 0.1 . 1 . . . . -3 M CA . 26954 1 11 . 1 1 3 3 MET CB C 13 33.099 0.1 . 1 . . . . -3 M CB . 26954 1 12 . 1 1 3 3 MET N N 15 120.473 0.1 . 1 . . . . -3 M N . 26954 1 13 . 1 1 4 4 VAL H H 1 8.294 0.01 . 1 . . . . -2 V H . 26954 1 14 . 1 1 4 4 VAL C C 13 174.863 0.1 . 1 . . . . -2 V C . 26954 1 15 . 1 1 4 4 VAL CA C 13 62.008 0.1 . 1 . . . . -2 V CA . 26954 1 16 . 1 1 4 4 VAL CB C 13 32.952 0.1 . 1 . . . . -2 V CB . 26954 1 17 . 1 1 4 4 VAL N N 15 122.745 0.1 . 1 . . . . -2 V N . 26954 1 18 . 1 1 5 5 GLN H H 1 8.584 0.01 . 1 . . . . -1 Q H . 26954 1 19 . 1 1 5 5 GLN C C 13 174.693 0.1 . 1 . . . . -1 Q C . 26954 1 20 . 1 1 5 5 GLN CA C 13 55.454 0.1 . 1 . . . . -1 Q CA . 26954 1 21 . 1 1 5 5 GLN CB C 13 29.469 0.1 . 1 . . . . -1 Q CB . 26954 1 22 . 1 1 5 5 GLN N N 15 125.381 0.1 . 1 . . . . -1 Q N . 26954 1 23 . 1 1 6 6 ILE H H 1 8.438 0.01 . 1 . . . . 0 I H . 26954 1 24 . 1 1 6 6 ILE C C 13 176.218 0.1 . 1 . . . . 0 I C . 26954 1 25 . 1 1 6 6 ILE CA C 13 61.333 0.1 . 1 . . . . 0 I CA . 26954 1 26 . 1 1 6 6 ILE CB C 13 38.730 0.1 . 1 . . . . 0 I CB . 26954 1 27 . 1 1 6 6 ILE N N 15 124.068 0.1 . 1 . . . . 0 I N . 26954 1 28 . 1 1 7 7 SER H H 1 8.533 0.01 . 1 . . . . 1 S H . 26954 1 29 . 1 1 7 7 SER C C 13 175.731 0.1 . 1 . . . . 1 S C . 26954 1 30 . 1 1 7 7 SER CA C 13 58.343 0.1 . 1 . . . . 1 S CA . 26954 1 31 . 1 1 7 7 SER CB C 13 63.669 0.1 . 1 . . . . 1 S CB . 26954 1 32 . 1 1 7 7 SER N N 15 119.807 0.1 . 1 . . . . 1 S N . 26954 1 33 . 1 1 8 8 THR H H 1 8.290 0.01 . 1 . . . . 2 T H . 26954 1 34 . 1 1 8 8 THR C C 13 177.091 0.1 . 1 . . . . 2 T C . 26954 1 35 . 1 1 8 8 THR CA C 13 62.132 0.1 . 1 . . . . 2 T CA . 26954 1 36 . 1 1 8 8 THR CB C 13 69.509 0.1 . 1 . . . . 2 T CB . 26954 1 37 . 1 1 8 8 THR N N 15 115.727 0.1 . 1 . . . . 2 T N . 26954 1 38 . 1 1 9 9 LEU H H 1 8.147 0.01 . 1 . . . . 3 L H . 26954 1 39 . 1 1 9 9 LEU CA C 13 54.059 0.1 . 1 . . . . 3 L CA . 26954 1 40 . 1 1 9 9 LEU CB C 13 44.189 0.1 . 1 . . . . 3 L CB . 26954 1 41 . 1 1 9 9 LEU N N 15 123.789 0.1 . 1 . . . . 3 L N . 26954 1 42 . 1 1 10 10 PHE H H 1 9.123 0.01 . 1 . . . . 4 F H . 26954 1 43 . 1 1 10 10 PHE N N 15 123.431 0.1 . 1 . . . . 4 F N . 26954 1 44 . 1 1 11 11 GLU C C 13 176.460 0.1 . 1 . . . . 5 E C . 26954 1 45 . 1 1 11 11 GLU CA C 13 53.645 0.1 . 1 . . . . 5 E CA . 26954 1 46 . 1 1 11 11 GLU CB C 13 32.152 0.1 . 1 . . . . 5 E CB . 26954 1 47 . 1 1 12 12 ALA H H 1 8.704 0.01 . 1 . . . . 6 A H . 26954 1 48 . 1 1 12 12 ALA C C 13 179.93 0.1 . 1 . . . . 6 A C . 26954 1 49 . 1 1 12 12 ALA CA C 13 52.567 0.1 . 1 . . . . 6 A CA . 26954 1 50 . 1 1 12 12 ALA CB C 13 20.473 0.1 . 1 . . . . 6 A CB . 26954 1 51 . 1 1 12 12 ALA N N 15 126.081 0.1 . 1 . . . . 6 A N . 26954 1 52 . 1 1 13 13 LEU H H 1 8.888 0.01 . 1 . . . . 7 L H . 26954 1 53 . 1 1 13 13 LEU C C 13 174.877 0.1 . 1 . . . . 7 L C . 26954 1 54 . 1 1 13 13 LEU CA C 13 55.036 0.1 . 1 . . . . 7 L CA . 26954 1 55 . 1 1 13 13 LEU CB C 13 43.317 0.1 . 1 . . . . 7 L CB . 26954 1 56 . 1 1 13 13 LEU N N 15 123.284 0.1 . 1 . . . . 7 L N . 26954 1 57 . 1 1 14 14 TYR H H 1 7.351 0.01 . 1 . . . . 8 Y H . 26954 1 58 . 1 1 14 14 TYR C C 13 178.701 0.1 . 1 . . . . 8 Y C . 26954 1 59 . 1 1 14 14 TYR CA C 13 54.960 0.1 . 1 . . . . 8 Y CA . 26954 1 60 . 1 1 14 14 TYR CB C 13 39.268 0.1 . 1 . . . . 8 Y CB . 26954 1 61 . 1 1 14 14 TYR N N 15 114.497 0.1 . 1 . . . . 8 Y N . 26954 1 62 . 1 1 15 15 ASP H H 1 8.392 0.01 . 1 . . . . 9 D H . 26954 1 63 . 1 1 15 15 ASP C C 13 175.028 0.1 . 1 . . . . 9 D C . 26954 1 64 . 1 1 15 15 ASP CA C 13 53.763 0.1 . 1 . . . . 9 D CA . 26954 1 65 . 1 1 15 15 ASP CB C 13 42.331 0.1 . 1 . . . . 9 D CB . 26954 1 66 . 1 1 15 15 ASP N N 15 116.341 0.1 . 1 . . . . 9 D N . 26954 1 67 . 1 1 16 16 TYR H H 1 8.518 0.01 . 1 . . . . 10 Y H . 26954 1 68 . 1 1 16 16 TYR C C 13 177.312 0.1 . 1 . . . . 10 Y C . 26954 1 69 . 1 1 16 16 TYR CA C 13 57.689 0.1 . 1 . . . . 10 Y CA . 26954 1 70 . 1 1 16 16 TYR CB C 13 42.312 0.1 . 1 . . . . 10 Y CB . 26954 1 71 . 1 1 16 16 TYR N N 15 124.042 0.1 . 1 . . . . 10 Y N . 26954 1 72 . 1 1 17 17 GLU H H 1 7.541 0.01 . 1 . . . . 11 E H . 26954 1 73 . 1 1 17 17 GLU C C 13 176.889 0.1 . 1 . . . . 11 E C . 26954 1 74 . 1 1 17 17 GLU CA C 13 53.754 0.1 . 1 . . . . 11 E CA . 26954 1 75 . 1 1 17 17 GLU CB C 13 30.788 0.1 . 1 . . . . 11 E CB . 26954 1 76 . 1 1 17 17 GLU N N 15 128.310 0.1 . 1 . . . . 11 E N . 26954 1 77 . 1 1 18 18 ALA H H 1 8.277 0.01 . 1 . . . . 12 A H . 26954 1 78 . 1 1 18 18 ALA C C 13 171.811 0.1 . 1 . . . . 12 A C . 26954 1 79 . 1 1 18 18 ALA CA C 13 52.823 0.1 . 1 . . . . 12 A CA . 26954 1 80 . 1 1 18 18 ALA CB C 13 19.449 0.1 . 1 . . . . 12 A CB . 26954 1 81 . 1 1 18 18 ALA N N 15 126.833 0.1 . 1 . . . . 12 A N . 26954 1 82 . 1 1 19 19 ARG H H 1 10.408 0.01 . 1 . . . . 13 R H . 26954 1 83 . 1 1 19 19 ARG C C 13 173.646 0.1 . 1 . . . . 13 R C . 26954 1 84 . 1 1 19 19 ARG CA C 13 56.248 0.1 . 1 . . . . 13 R CA . 26954 1 85 . 1 1 19 19 ARG CB C 13 32.667 0.1 . 1 . . . . 13 R CB . 26954 1 86 . 1 1 19 19 ARG N N 15 122.677 0.1 . 1 . . . . 13 R N . 26954 1 87 . 1 1 20 20 THR H H 1 9.491 0.01 . 1 . . . . 14 T H . 26954 1 88 . 1 1 20 20 THR C C 13 175.529 0.1 . 1 . . . . 14 T C . 26954 1 89 . 1 1 20 20 THR CA C 13 59.633 0.1 . 1 . . . . 14 T CA . 26954 1 90 . 1 1 20 20 THR CB C 13 70.984 0.1 . 1 . . . . 14 T CB . 26954 1 91 . 1 1 20 20 THR N N 15 116.311 0.1 . 1 . . . . 14 T N . 26954 1 92 . 1 1 21 21 GLU H H 1 8.681 0.01 . 1 . . . . 15 E H . 26954 1 93 . 1 1 21 21 GLU C C 13 173.472 0.1 . 1 . . . . 15 E C . 26954 1 94 . 1 1 21 21 GLU CA C 13 57.835 0.1 . 1 . . . . 15 E CA . 26954 1 95 . 1 1 21 21 GLU CB C 13 29.720 0.1 . 1 . . . . 15 E CB . 26954 1 96 . 1 1 21 21 GLU N N 15 118.279 0.1 . 1 . . . . 15 E N . 26954 1 97 . 1 1 22 22 ASP H H 1 8.125 0.01 . 1 . . . . 16 D H . 26954 1 98 . 1 1 22 22 ASP C C 13 174.899 0.1 . 1 . . . . 16 D C . 26954 1 99 . 1 1 22 22 ASP CA C 13 54.262 0.1 . 1 . . . . 16 D CA . 26954 1 100 . 1 1 22 22 ASP CB C 13 42.568 0.1 . 1 . . . . 16 D CB . 26954 1 101 . 1 1 22 22 ASP N N 15 116.338 0.1 . 1 . . . . 16 D N . 26954 1 102 . 1 1 23 23 ASP H H 1 8.263 0.01 . 1 . . . . 17 D H . 26954 1 103 . 1 1 23 23 ASP C C 13 175.169 0.1 . 1 . . . . 17 D C . 26954 1 104 . 1 1 23 23 ASP CA C 13 52.468 0.1 . 1 . . . . 17 D CA . 26954 1 105 . 1 1 23 23 ASP CB C 13 42.436 0.1 . 1 . . . . 17 D CB . 26954 1 106 . 1 1 23 23 ASP N N 15 119.496 0.1 . 1 . . . . 17 D N . 26954 1 107 . 1 1 24 24 LEU H H 1 8.157 0.01 . 1 . . . . 18 L H . 26954 1 108 . 1 1 24 24 LEU C C 13 173.860 0.1 . 1 . . . . 18 L C . 26954 1 109 . 1 1 24 24 LEU CA C 13 54.145 0.1 . 1 . . . . 18 L CA . 26954 1 110 . 1 1 24 24 LEU CB C 13 44.194 0.1 . 1 . . . . 18 L CB . 26954 1 111 . 1 1 24 24 LEU N N 15 120.375 0.1 . 1 . . . . 18 L N . 26954 1 112 . 1 1 25 25 SER H H 1 8.181 0.01 . 1 . . . . 19 S H . 26954 1 113 . 1 1 25 25 SER C C 13 176.541 0.1 . 1 . . . . 19 S C . 26954 1 114 . 1 1 25 25 SER CA C 13 58.349 0.1 . 1 . . . . 19 S CA . 26954 1 115 . 1 1 25 25 SER CB C 13 64.659 0.1 . 1 . . . . 19 S CB . 26954 1 116 . 1 1 25 25 SER N N 15 115.308 0.1 . 1 . . . . 19 S N . 26954 1 117 . 1 1 26 26 PHE H H 1 8.844 0.01 . 1 . . . . 20 F H . 26954 1 118 . 1 1 26 26 PHE C C 13 176.359 0.1 . 1 . . . . 20 F C . 26954 1 119 . 1 1 26 26 PHE CA C 13 56.265 0.1 . 1 . . . . 20 F CA . 26954 1 120 . 1 1 26 26 PHE CB C 13 41.801 0.1 . 1 . . . . 20 F CB . 26954 1 121 . 1 1 26 26 PHE N N 15 115.822 0.1 . 1 . . . . 20 F N . 26954 1 122 . 1 1 27 27 HIS H H 1 8.667 0.01 . 1 . . . . 21 H H . 26954 1 123 . 1 1 27 27 HIS C C 13 176.558 0.1 . 1 . . . . 21 H C . 26954 1 124 . 1 1 27 27 HIS CA C 13 53.514 0.1 . 1 . . . . 21 H CA . 26954 1 125 . 1 1 27 27 HIS CB C 13 31.933 0.1 . 1 . . . . 21 H CB . 26954 1 126 . 1 1 27 27 HIS N N 15 116.863 0.1 . 1 . . . . 21 H N . 26954 1 127 . 1 1 28 28 LYS H H 1 8.933 0.01 . 1 . . . . 22 K H . 26954 1 128 . 1 1 28 28 LYS C C 13 173.077 0.1 . 1 . . . . 22 K C . 26954 1 129 . 1 1 28 28 LYS CA C 13 58.658 0.1 . 1 . . . . 22 K CA . 26954 1 130 . 1 1 28 28 LYS CB C 13 32.749 0.1 . 1 . . . . 22 K CB . 26954 1 131 . 1 1 28 28 LYS N N 15 121.925 0.1 . 1 . . . . 22 K N . 26954 1 132 . 1 1 29 29 GLY H H 1 8.829 0.01 . 1 . . . . 23 G H . 26954 1 133 . 1 1 29 29 GLY C C 13 176.369 0.1 . 1 . . . . 23 G C . 26954 1 134 . 1 1 29 29 GLY CA C 13 44.875 0.1 . 1 . . . . 23 G CA . 26954 1 135 . 1 1 29 29 GLY N N 15 115.580 0.1 . 1 . . . . 23 G N . 26954 1 136 . 1 1 30 30 GLU H H 1 8.176 0.01 . 1 . . . . 24 E H . 26954 1 137 . 1 1 30 30 GLU C C 13 175.974 0.1 . 1 . . . . 24 E C . 26954 1 138 . 1 1 30 30 GLU CA C 13 57.940 0.1 . 1 . . . . 24 E CA . 26954 1 139 . 1 1 30 30 GLU CB C 13 30.840 0.1 . 1 . . . . 24 E CB . 26954 1 140 . 1 1 30 30 GLU N N 15 123.819 0.1 . 1 . . . . 24 E N . 26954 1 141 . 1 1 31 31 LYS H H 1 8.135 0.01 . 1 . . . . 25 K H . 26954 1 142 . 1 1 31 31 LYS C C 13 174.756 0.1 . 1 . . . . 25 K C . 26954 1 143 . 1 1 31 31 LYS CA C 13 54.954 0.1 . 1 . . . . 25 K CA . 26954 1 144 . 1 1 31 31 LYS CB C 13 35.556 0.1 . 1 . . . . 25 K CB . 26954 1 145 . 1 1 31 31 LYS N N 15 121.432 0.1 . 1 . . . . 25 K N . 26954 1 146 . 1 1 32 32 PHE H H 1 9.193 0.01 . 1 . . . . 26 F H . 26954 1 147 . 1 1 32 32 PHE C C 13 175.341 0.1 . 1 . . . . 26 F C . 26954 1 148 . 1 1 32 32 PHE CA C 13 56.655 0.1 . 1 . . . . 26 F CA . 26954 1 149 . 1 1 32 32 PHE CB C 13 43.424 0.1 . 1 . . . . 26 F CB . 26954 1 150 . 1 1 32 32 PHE N N 15 118.076 0.1 . 1 . . . . 26 F N . 26954 1 151 . 1 1 33 33 GLN H H 1 9.099 0.01 . 1 . . . . 27 Q H . 26954 1 152 . 1 1 33 33 GLN C C 13 174.396 0.1 . 1 . . . . 27 Q C . 26954 1 153 . 1 1 33 33 GLN CA C 13 54.338 0.1 . 1 . . . . 27 Q CA . 26954 1 154 . 1 1 33 33 GLN CB C 13 30.478 0.1 . 1 . . . . 27 Q CB . 26954 1 155 . 1 1 33 33 GLN N N 15 121.007 0.1 . 1 . . . . 27 Q N . 26954 1 156 . 1 1 34 34 ILE H H 1 9.117 0.01 . 1 . . . . 28 I H . 26954 1 157 . 1 1 34 34 ILE C C 13 174.595 0.1 . 1 . . . . 28 I C . 26954 1 158 . 1 1 34 34 ILE CA C 13 62.610 0.1 . 1 . . . . 28 I CA . 26954 1 159 . 1 1 34 34 ILE CB C 13 37.810 0.1 . 1 . . . . 28 I CB . 26954 1 160 . 1 1 34 34 ILE N N 15 126.953 0.1 . 1 . . . . 28 I N . 26954 1 161 . 1 1 35 35 LEU H H 1 9.039 0.01 . 1 . . . . 29 L H . 26954 1 162 . 1 1 35 35 LEU C C 13 172.980 0.1 . 1 . . . . 29 L C . 26954 1 163 . 1 1 35 35 LEU CA C 13 55.705 0.1 . 1 . . . . 29 L CA . 26954 1 164 . 1 1 35 35 LEU CB C 13 41.546 0.1 . 1 . . . . 29 L CB . 26954 1 165 . 1 1 35 35 LEU N N 15 129.586 0.1 . 1 . . . . 29 L N . 26954 1 166 . 1 1 36 36 ASN H H 1 8.018 0.01 . 1 . . . . 30 N H . 26954 1 167 . 1 1 36 36 ASN C C 13 176.186 0.1 . 1 . . . . 30 N C . 26954 1 168 . 1 1 36 36 ASN CA C 13 53.806 0.1 . 1 . . . . 30 N CA . 26954 1 169 . 1 1 36 36 ASN CB C 13 40.466 0.1 . 1 . . . . 30 N CB . 26954 1 170 . 1 1 36 36 ASN N N 15 115.546 0.1 . 1 . . . . 30 N N . 26954 1 171 . 1 1 37 37 SER H H 1 8.848 0.01 . 1 . . . . 31 S H . 26954 1 172 . 1 1 37 37 SER C C 13 176.039 0.1 . 1 . . . . 31 S C . 26954 1 173 . 1 1 37 37 SER CA C 13 56.902 0.1 . 1 . . . . 31 S CA . 26954 1 174 . 1 1 37 37 SER CB C 13 61.994 0.1 . 1 . . . . 31 S CB . 26954 1 175 . 1 1 37 37 SER N N 15 120.787 0.1 . 1 . . . . 31 S N . 26954 1 176 . 1 1 38 38 SER H H 1 8.038 0.01 . 1 . . . . 32 S H . 26954 1 177 . 1 1 38 38 SER C C 13 175.629 0.1 . 1 . . . . 32 S C . 26954 1 178 . 1 1 38 38 SER CA C 13 59.854 0.1 . 1 . . . . 32 S CA . 26954 1 179 . 1 1 38 38 SER CB C 13 64.077 0.1 . 1 . . . . 32 S CB . 26954 1 180 . 1 1 38 38 SER N N 15 117.212 0.1 . 1 . . . . 32 S N . 26954 1 181 . 1 1 39 39 GLU H H 1 8.727 0.01 . 1 . . . . 33 E H . 26954 1 182 . 1 1 39 39 GLU C C 13 173.627 0.1 . 1 . . . . 33 E C . 26954 1 183 . 1 1 39 39 GLU CA C 13 56.323 0.1 . 1 . . . . 33 E CA . 26954 1 184 . 1 1 39 39 GLU CB C 13 29.920 0.1 . 1 . . . . 33 E CB . 26954 1 185 . 1 1 39 39 GLU N N 15 121.766 0.1 . 1 . . . . 33 E N . 26954 1 186 . 1 1 40 40 GLY H H 1 8.399 0.01 . 1 . . . . 34 G H . 26954 1 187 . 1 1 40 40 GLY C C 13 176.243 0.1 . 1 . . . . 34 G C . 26954 1 188 . 1 1 40 40 GLY CA C 13 45.662 0.1 . 1 . . . . 34 G CA . 26954 1 189 . 1 1 40 40 GLY N N 15 108.759 0.1 . 1 . . . . 34 G N . 26954 1 190 . 1 1 41 41 ASP H H 1 8.534 0.01 . 1 . . . . 35 D H . 26954 1 191 . 1 1 41 41 ASP C C 13 174.540 0.1 . 1 . . . . 35 D C . 26954 1 192 . 1 1 41 41 ASP CA C 13 55.628 0.1 . 1 . . . . 35 D CA . 26954 1 193 . 1 1 41 41 ASP CB C 13 40.875 0.1 . 1 . . . . 35 D CB . 26954 1 194 . 1 1 41 41 ASP N N 15 118.712 0.1 . 1 . . . . 35 D N . 26954 1 195 . 1 1 42 42 TRP H H 1 7.925 0.01 . 1 . . . . 36 W H . 26954 1 196 . 1 1 42 42 TRP C C 13 175.278 0.1 . 1 . . . . 36 W C . 26954 1 197 . 1 1 42 42 TRP CA C 13 55.648 0.1 . 1 . . . . 36 W CA . 26954 1 198 . 1 1 42 42 TRP CB C 13 32.460 0.1 . 1 . . . . 36 W CB . 26954 1 199 . 1 1 42 42 TRP N N 15 120.010 0.1 . 1 . . . . 36 W N . 26954 1 200 . 1 1 43 43 TRP H H 1 9.673 0.01 . 1 . . . . 37 W H . 26954 1 201 . 1 1 43 43 TRP C C 13 175.750 0.1 . 1 . . . . 37 W C . 26954 1 202 . 1 1 43 43 TRP CA C 13 54.069 0.1 . 1 . . . . 37 W CA . 26954 1 203 . 1 1 43 43 TRP CB C 13 31.668 0.1 . 1 . . . . 37 W CB . 26954 1 204 . 1 1 43 43 TRP N N 15 123.690 0.1 . 1 . . . . 37 W N . 26954 1 205 . 1 1 44 44 GLU H H 1 8.828 0.01 . 1 . . . . 38 E H . 26954 1 206 . 1 1 44 44 GLU C C 13 174.188 0.1 . 1 . . . . 38 E C . 26954 1 207 . 1 1 44 44 GLU CA C 13 55.295 0.1 . 1 . . . . 38 E CA . 26954 1 208 . 1 1 44 44 GLU CB C 13 31.227 0.1 . 1 . . . . 38 E CB . 26954 1 209 . 1 1 44 44 GLU N N 15 124.624 0.1 . 1 . . . . 38 E N . 26954 1 210 . 1 1 45 45 VAL H H 1 9.276 0.01 . 1 . . . . 39 V H . 26954 1 211 . 1 1 45 45 VAL C C 13 177.529 0.1 . 1 . . . . 39 V C . 26954 1 212 . 1 1 45 45 VAL CA C 13 59.351 0.1 . 1 . . . . 39 V CA . 26954 1 213 . 1 1 45 45 VAL CB C 13 37.847 0.1 . 1 . . . . 39 V CB . 26954 1 214 . 1 1 45 45 VAL N N 15 120.823 0.1 . 1 . . . . 39 V N . 26954 1 215 . 1 1 46 46 ARG H H 1 8.889 0.01 . 1 . . . . 40 R H . 26954 1 216 . 1 1 46 46 ARG C C 13 173.609 0.1 . 1 . . . . 40 R C . 26954 1 217 . 1 1 46 46 ARG CA C 13 53.929 0.1 . 1 . . . . 40 R CA . 26954 1 218 . 1 1 46 46 ARG CB C 13 34.480 0.1 . 1 . . . . 40 R CB . 26954 1 219 . 1 1 46 46 ARG N N 15 118.754 0.1 . 1 . . . . 40 R N . 26954 1 220 . 1 1 47 47 SER H H 1 9.017 0.01 . 1 . . . . 41 S H . 26954 1 221 . 1 1 47 47 SER C C 13 172.774 0.1 . 1 . . . . 41 S C . 26954 1 222 . 1 1 47 47 SER CA C 13 58.061 0.1 . 1 . . . . 41 S CA . 26954 1 223 . 1 1 47 47 SER CB C 13 63.158 0.1 . 1 . . . . 41 S CB . 26954 1 224 . 1 1 47 47 SER N N 15 120.280 0.1 . 1 . . . . 41 S N . 26954 1 225 . 1 1 48 48 LEU H H 1 8.847 0.01 . 1 . . . . 42 L H . 26954 1 226 . 1 1 48 48 LEU C C 13 172.184 0.1 . 1 . . . . 42 L C . 26954 1 227 . 1 1 48 48 LEU CA C 13 56.566 0.1 . 1 . . . . 42 L CA . 26954 1 228 . 1 1 48 48 LEU CB C 13 40.575 0.1 . 1 . . . . 42 L CB . 26954 1 229 . 1 1 48 48 LEU N N 15 130.485 0.1 . 1 . . . . 42 L N . 26954 1 230 . 1 1 49 49 THR H H 1 8.388 0.01 . 1 . . . . 43 T H . 26954 1 231 . 1 1 49 49 THR C C 13 174.313 0.1 . 1 . . . . 43 T C . 26954 1 232 . 1 1 49 49 THR CA C 13 65.392 0.1 . 1 . . . . 43 T CA . 26954 1 233 . 1 1 49 49 THR CB C 13 69.234 0.1 . 1 . . . . 43 T CB . 26954 1 234 . 1 1 49 49 THR N N 15 115.764 0.1 . 1 . . . . 43 T N . 26954 1 235 . 1 1 50 50 THR H H 1 8.154 0.01 . 1 . . . . 44 T H . 26954 1 236 . 1 1 50 50 THR C C 13 173.700 0.1 . 1 . . . . 44 T C . 26954 1 237 . 1 1 50 50 THR CA C 13 61.694 0.1 . 1 . . . . 44 T CA . 26954 1 238 . 1 1 50 50 THR CB C 13 70.892 0.1 . 1 . . . . 44 T CB . 26954 1 239 . 1 1 50 50 THR N N 15 108.686 0.1 . 1 . . . . 44 T N . 26954 1 240 . 1 1 51 51 GLY H H 1 7.846 0.01 . 1 . . . . 45 G H . 26954 1 241 . 1 1 51 51 GLY C C 13 176.618 0.1 . 1 . . . . 45 G C . 26954 1 242 . 1 1 51 51 GLY CA C 13 45.604 0.1 . 1 . . . . 45 G CA . 26954 1 243 . 1 1 51 51 GLY N N 15 110.974 0.1 . 1 . . . . 45 G N . 26954 1 244 . 1 1 52 52 GLU H H 1 8.152 0.01 . 1 . . . . 46 E H . 26954 1 245 . 1 1 52 52 GLU C C 13 175.024 0.1 . 1 . . . . 46 E C . 26954 1 246 . 1 1 52 52 GLU CA C 13 56.826 0.1 . 1 . . . . 46 E CA . 26954 1 247 . 1 1 52 52 GLU CB C 13 31.032 0.1 . 1 . . . . 46 E CB . 26954 1 248 . 1 1 52 52 GLU N N 15 121.082 0.1 . 1 . . . . 46 E N . 26954 1 249 . 1 1 53 53 THR H H 1 8.527 0.01 . 1 . . . . 47 T H . 26954 1 250 . 1 1 53 53 THR C C 13 176.048 0.1 . 1 . . . . 47 T C . 26954 1 251 . 1 1 53 53 THR CA C 13 60.075 0.1 . 1 . . . . 47 T CA . 26954 1 252 . 1 1 53 53 THR CB C 13 71.067 0.1 . 1 . . . . 47 T CB . 26954 1 253 . 1 1 53 53 THR N N 15 114.367 0.1 . 1 . . . . 47 T N . 26954 1 254 . 1 1 54 54 GLY H H 1 8.662 0.01 . 1 . . . . 48 G H . 26954 1 255 . 1 1 54 54 GLY C C 13 170.26 0.1 . 1 . . . . 48 G C . 26954 1 256 . 1 1 54 54 GLY CA C 13 45.572 0.1 . 1 . . . . 48 G CA . 26954 1 257 . 1 1 54 54 GLY N N 15 111.130 0.1 . 1 . . . . 48 G N . 26954 1 258 . 1 1 55 55 TYR H H 1 8.230 0.01 . 1 . . . . 49 Y H . 26954 1 259 . 1 1 55 55 TYR C C 13 174.611 0.1 . 1 . . . . 49 Y C . 26954 1 260 . 1 1 55 55 TYR CA C 13 56.833 0.1 . 1 . . . . 49 Y CA . 26954 1 261 . 1 1 55 55 TYR CB C 13 41.091 0.1 . 1 . . . . 49 Y CB . 26954 1 262 . 1 1 55 55 TYR N N 15 118.510 0.1 . 1 . . . . 49 Y N . 26954 1 263 . 1 1 56 56 ILE H H 1 9.174 0.01 . 1 . . . . 50 I H . 26954 1 264 . 1 1 56 56 ILE CA C 13 58.018 0.1 . 1 . . . . 50 I CA . 26954 1 265 . 1 1 56 56 ILE CB C 13 40.170 0.1 . 1 . . . . 50 I CB . 26954 1 266 . 1 1 56 56 ILE N N 15 112.905 0.1 . 1 . . . . 50 I N . 26954 1 267 . 1 1 57 57 PRO C C 13 174.599 0.1 . 1 . . . . 51 P C . 26954 1 268 . 1 1 57 57 PRO CA C 13 61.922 0.1 . 1 . . . . 51 P CA . 26954 1 269 . 1 1 57 57 PRO CB C 13 31.079 0.1 . 1 . . . . 51 P CB . 26954 1 270 . 1 1 58 58 SER H H 1 7.260 0.01 . 1 . . . . 52 S H . 26954 1 271 . 1 1 58 58 SER CA C 13 54.245 0.1 . 1 . . . . 52 S CA . 26954 1 272 . 1 1 58 58 SER CB C 13 63.336 0.1 . 1 . . . . 52 S CB . 26954 1 273 . 1 1 58 58 SER N N 15 116.057 0.1 . 1 . . . . 52 S N . 26954 1 274 . 1 1 59 59 PRO C C 13 174.089 0.1 . 1 . . . . 53 P C . 26954 1 275 . 1 1 59 59 PRO CA C 13 63.252 0.1 . 1 . . . . 53 P CA . 26954 1 276 . 1 1 59 59 PRO CB C 13 31.677 0.1 . 1 . . . . 53 P CB . 26954 1 277 . 1 1 60 60 TYR H H 1 7.406 0.01 . 1 . . . . 54 Y H . 26954 1 278 . 1 1 60 60 TYR C C 13 175.299 0.1 . 1 . . . . 54 Y C . 26954 1 279 . 1 1 60 60 TYR CA C 13 56.256 0.1 . 1 . . . . 54 Y CA . 26954 1 280 . 1 1 60 60 TYR CB C 13 37.996 0.1 . 1 . . . . 54 Y CB . 26954 1 281 . 1 1 60 60 TYR N N 15 118.599 0.1 . 1 . . . . 54 Y N . 26954 1 282 . 1 1 61 61 LEU H H 1 7.050 0.01 . 1 . . . . 55 L H . 26954 1 283 . 1 1 61 61 LEU CA C 13 57.061 0.1 . 1 . . . . 55 L CA . 26954 1 284 . 1 1 61 61 LEU CB C 13 43.067 0.1 . 1 . . . . 55 L CB . 26954 1 285 . 1 1 61 61 LEU N N 15 126.992 0.1 . 1 . . . . 55 L N . 26954 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 26954 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 1 '2D 1H-15N HSQC' . . . 26954 1 2 '3D HNCO' . . . 26954 1 3 '3D HNCACB' . . . 26954 1 4 '3D CBCA(CO)NH' . . . 26954 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 7 7 SER N N 15 . . 1 1 7 7 SER H H 1 . -1.2200 . . 0.1220 . . . . 1 SER N . 1 SER H 26954 1 2 DNH . 1 1 12 12 ALA N N 15 . . 1 1 12 12 ALA H H 1 . -8.5980 . . 0.8600 . . . . 6 ALA N . 6 ALA H 26954 1 3 DNH . 1 1 13 13 LEU N N 15 . . 1 1 13 13 LEU H H 1 . -3.3160 . . 0.3320 . . . . 7 LEU N . 7 LEU H 26954 1 4 DNH . 1 1 14 14 TYR N N 15 . . 1 1 14 14 TYR H H 1 . -3.5270 . . 0.3530 . . . . 8 TYR N . 8 TYR H 26954 1 5 DNH . 1 1 15 15 ASP N N 15 . . 1 1 15 15 ASP H H 1 . -0.4700 . . 0.0470 . . . . 9 ASP N . 9 ASP H 26954 1 6 DNH . 1 1 16 16 TYR N N 15 . . 1 1 16 16 TYR H H 1 . 3.2300 . . 0.3230 . . . . 10 TYR N . 10 TYR H 26954 1 7 DNH . 1 1 17 17 GLU N N 15 . . 1 1 17 17 GLU H H 1 . -1.5650 . . 0.1570 . . . . 11 GLU N . 11 GLU H 26954 1 8 DNH . 1 1 18 18 ALA N N 15 . . 1 1 18 18 ALA H H 1 . -0.5590 . . 0.0560 . . . . 12 ALA N . 12 ALA H 26954 1 9 DNH . 1 1 21 21 GLU N N 15 . . 1 1 21 21 GLU H H 1 . 1.1450 . . 0.1150 . . . . 15 GLU N . 15 GLU H 26954 1 10 DNH . 1 1 22 22 ASP N N 15 . . 1 1 22 22 ASP H H 1 . 1.9850 . . 0.1990 . . . . 16 ASP N . 16 ASP H 26954 1 11 DNH . 1 1 23 23 ASP N N 15 . . 1 1 23 23 ASP H H 1 . 10.9590 . . 1.0960 . . . . 17 ASP N . 17 ASP H 26954 1 12 DNH . 1 1 24 24 LEU N N 15 . . 1 1 24 24 LEU H H 1 . -8.7900 . . 0.8790 . . . . 18 LEU N . 18 LEU H 26954 1 13 DNH . 1 1 25 25 SER N N 15 . . 1 1 25 25 SER H H 1 . -7.5720 . . 0.7570 . . . . 19 SER N . 19 SER H 26954 1 14 DNH . 1 1 26 26 PHE N N 15 . . 1 1 26 26 PHE H H 1 . 5.4880 . . 0.5490 . . . . 20 PHE N . 20 PHE H 26954 1 15 DNH . 1 1 27 27 HIS N N 15 . . 1 1 27 27 HIS H H 1 . 8.0440 . . 0.8040 . . . . 21 HIS N . 21 HIS H 26954 1 16 DNH . 1 1 28 28 LYS N N 15 . . 1 1 28 28 LYS H H 1 . 8.7750 . . 0.8780 . . . . 22 LYS N . 22 LYS H 26954 1 17 DNH . 1 1 30 30 GLU N N 15 . . 1 1 30 30 GLU H H 1 . 13.4190 . . 1.3420 . . . . 24 GLU N . 24 GLU H 26954 1 18 DNH . 1 1 31 31 LYS N N 15 . . 1 1 31 31 LYS H H 1 . -9.5480 . . 0.9550 . . . . 25 LYS N . 25 LYS H 26954 1 19 DNH . 1 1 32 32 PHE N N 15 . . 1 1 32 32 PHE H H 1 . -10.2310 . . 1.0230 . . . . 26 PHE N . 26 PHE H 26954 1 20 DNH . 1 1 33 33 GLN N N 15 . . 1 1 33 33 GLN H H 1 . -3.4980 . . 0.3500 . . . . 27 GLN N . 27 GLN H 26954 1 21 DNH . 1 1 35 35 LEU N N 15 . . 1 1 35 35 LEU H H 1 . 10.9460 . . 1.0950 . . . . 29 LEU N . 29 LEU H 26954 1 22 DNH . 1 1 36 36 ASN N N 15 . . 1 1 36 36 ASN H H 1 . 0.3440 . . 0.0340 . . . . 30 ASN N . 30 ASN H 26954 1 23 DNH . 1 1 37 37 SER N N 15 . . 1 1 37 37 SER H H 1 . 7.3180 . . 0.7320 . . . . 31 SER N . 31 SER H 26954 1 24 DNH . 1 1 38 38 SER N N 15 . . 1 1 38 38 SER H H 1 . -6.2540 . . 0.6250 . . . . 32 SER N . 32 SER H 26954 1 25 DNH . 1 1 39 39 GLU N N 15 . . 1 1 39 39 GLU H H 1 . -5.8040 . . 0.5800 . . . . 33 GLU N . 33 GLU H 26954 1 26 DNH . 1 1 41 41 ASP N N 15 . . 1 1 41 41 ASP H H 1 . 2.2740 . . 0.2270 . . . . 35 ASP N . 35 ASP H 26954 1 27 DNH . 1 1 42 42 TRP N N 15 . . 1 1 42 42 TRP H H 1 . -4.7200 . . 0.4720 . . . . 36 TRP N . 36 TRP H 26954 1 28 DNH . 1 1 43 43 TRP N N 15 . . 1 1 43 43 TRP H H 1 . -3.1120 . . 0.3110 . . . . 37 TRP N . 37 TRP H 26954 1 29 DNH . 1 1 44 44 GLU N N 15 . . 1 1 44 44 GLU H H 1 . -3.8720 . . 0.3870 . . . . 38 GLU N . 38 GLU H 26954 1 30 DNH . 1 1 45 45 VAL N N 15 . . 1 1 45 45 VAL H H 1 . 8.2130 . . 0.8210 . . . . 39 VAL N . 39 VAL H 26954 1 31 DNH . 1 1 46 46 ARG N N 15 . . 1 1 46 46 ARG H H 1 . 2.1180 . . 0.2120 . . . . 40 ARG N . 40 ARG H 26954 1 32 DNH . 1 1 47 47 SER N N 15 . . 1 1 47 47 SER H H 1 . 2.2940 . . 0.2290 . . . . 41 SER N . 41 SER H 26954 1 33 DNH . 1 1 48 48 LEU N N 15 . . 1 1 48 48 LEU H H 1 . -7.1150 . . 0.7120 . . . . 42 LEU N . 42 LEU H 26954 1 34 DNH . 1 1 49 49 THR N N 15 . . 1 1 49 49 THR H H 1 . 1.7470 . . 0.1750 . . . . 43 THR N . 43 THR H 26954 1 35 DNH . 1 1 50 50 THR N N 15 . . 1 1 50 50 THR H H 1 . -7.9990 . . 0.8000 . . . . 44 THR N . 44 THR H 26954 1 36 DNH . 1 1 51 51 GLY N N 15 . . 1 1 51 51 GLY H H 1 . -7.1260 . . 0.7130 . . . . 45 GLY N . 45 GLY H 26954 1 37 DNH . 1 1 52 52 GLU N N 15 . . 1 1 52 52 GLU H H 1 . -3.8940 . . 0.3890 . . . . 46 GLU N . 46 GLU H 26954 1 38 DNH . 1 1 53 53 THR N N 15 . . 1 1 53 53 THR H H 1 . -3.7830 . . 0.3780 . . . . 47 THR N . 47 THR H 26954 1 39 DNH . 1 1 54 54 GLY N N 15 . . 1 1 54 54 GLY H H 1 . 3.8550 . . 0.3860 . . . . 48 GLY N . 48 GLY H 26954 1 40 DNH . 1 1 55 55 TYR N N 15 . . 1 1 55 55 TYR H H 1 . 5.8930 . . 0.5890 . . . . 49 TYR N . 49 TYR H 26954 1 41 DNH . 1 1 56 56 ILE N N 15 . . 1 1 56 56 ILE H H 1 . -0.2260 . . 0.0230 . . . . 50 ILE N . 50 ILE H 26954 1 42 DNH . 1 1 60 60 TYR N N 15 . . 1 1 60 60 TYR H H 1 . -4.2070 . . 0.4210 . . . . 54 TYR N . 54 TYR H 26954 1 43 DNH . 1 1 61 61 LEU N N 15 . . 1 1 61 61 LEU H H 1 . -6.7780 . . 0.6780 . . . . 55 LEU N . 55 LEU H 26954 1 stop_ save_