data_34718 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34718 _Entry.Title ; Solution NMR structure of the HTH_8cm consensus miniprotein in 30% TFE at 278K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-24 _Entry.Accession_date 2022-03-24 _Entry.Last_release_date 2022-03-29 _Entry.Original_release_date 2022-03-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 O. Socha O. . . . 34718 2 D. Jakubec D. . . . 34718 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 34718 TFE . 34718 consensus . 34718 'graph theory' . 34718 miniprotein . 34718 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34718 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 93 34718 '15N chemical shifts' 24 34718 '1H chemical shifts' 180 34718 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 . . 2022-04-01 . original BMRB . 34718 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7ZBS 'BMRB Entry Tracking System' 34718 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34718 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Consensus design of structured miniproteins using spectral analysis of domain residue interaction networks ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 D. Jakubec D. . . . 34718 1 2 L. Bednarova L. . . . 34718 1 3 L. Postova L. . . . 34718 1 4 O. Socha O. . . . 34718 1 5 M. Budesinsky M. . . . 34718 1 6 J. Vondrasek J. . . . 34718 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34718 _Assembly.ID 1 _Assembly.Name HTH_8cm _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 unit_1 1 $entity_1 A X yes . . . . . . 34718 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34718 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ALERTGGNKSKAARLLGISR RTLYR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2795.275 _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 . ALA . 34718 1 2 . LEU . 34718 1 3 . GLU . 34718 1 4 . ARG . 34718 1 5 . THR . 34718 1 6 . GLY . 34718 1 7 . GLY . 34718 1 8 . ASN . 34718 1 9 . LYS . 34718 1 10 . SER . 34718 1 11 . LYS . 34718 1 12 . ALA . 34718 1 13 . ALA . 34718 1 14 . ARG . 34718 1 15 . LEU . 34718 1 16 . LEU . 34718 1 17 . GLY . 34718 1 18 . ILE . 34718 1 19 . SER . 34718 1 20 . ARG . 34718 1 21 . ARG . 34718 1 22 . THR . 34718 1 23 . LEU . 34718 1 24 . TYR . 34718 1 25 . ARG . 34718 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 . ALA 1 1 34718 1 . LEU 2 2 34718 1 . GLU 3 3 34718 1 . ARG 4 4 34718 1 . THR 5 5 34718 1 . GLY 6 6 34718 1 . GLY 7 7 34718 1 . ASN 8 8 34718 1 . LYS 9 9 34718 1 . SER 10 10 34718 1 . LYS 11 11 34718 1 . ALA 12 12 34718 1 . ALA 13 13 34718 1 . ARG 14 14 34718 1 . LEU 15 15 34718 1 . LEU 16 16 34718 1 . GLY 17 17 34718 1 . ILE 18 18 34718 1 . SER 19 19 34718 1 . ARG 20 20 34718 1 . ARG 21 21 34718 1 . THR 22 22 34718 1 . LEU 23 23 34718 1 . TYR 24 24 34718 1 . ARG 25 25 34718 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 34718 _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 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34718 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 34718 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34718 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34718 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 D2O [U-2H] . . . . . . 5 . . '% v/v' . . . . 34718 1 2 TFE [U-2H] . . . . . . 30 . . '% v/v' . . . . 34718 1 3 HTH_8cm 'natural abundance' 1 $assembly 1 $entity_1 . . 8.6 . . mg/uL . . . . 34718 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 34718 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . 'Not defined' 34718 1 pH 2.7 . pH 34718 1 pressure 1 . atm 34718 1 temperature 278 . K 34718 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34718 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.44 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34718 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34718 1 'structure calculation' . 34718 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34718 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4. _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34718 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34718 2 'peak picking' . 34718 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34718 _Software.ID 3 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yang Shen, Ad Bax' . . 34718 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34718 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34718 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 34718 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 600 . . . 34718 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 34718 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34718 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34718 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34718 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34718 1 5 1H no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34718 1 6 13C no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34718 1 7 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34718 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34718 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 acetate 'methyl carbon' . . . . ppm 22.75 internal direct 1.0 . . . . . 34718 1 H 1 acetate 'methyl protons' . . . . ppm 2.05 internal direct 1.0 . . . . . 34718 1 N 15 Nitromethane nitrogen . . . . ppm 381.7 external direct 1.0 . . . . . 34718 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34718 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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' . . . 34718 1 2 '2D 1H-13C HSQC' . . . 34718 1 3 '2D 1H-1H NOESY' . . . 34718 1 4 '2D 1H-1H TOCSY' . . . 34718 1 5 1H . . . 34718 1 6 13C . . . 34718 1 7 '2D 1H-13C HMBC' . . . 34718 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA HA H 1 4.10 . . 1 . . . . X 1 ALA HA . 34718 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.57 . . 1 . . . . X 1 ALA HB1 . 34718 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.57 . . 1 . . . . X 1 ALA HB2 . 34718 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.57 . . 1 . . . . X 1 ALA HB3 . 34718 1 5 . 1 . 1 1 1 ALA C C 13 174.14 . . 1 . . . . X 1 ALA C . 34718 1 6 . 1 . 1 1 1 ALA CA C 13 52.53 . . 1 . . . . X 1 ALA CA . 34718 1 7 . 1 . 1 1 1 ALA CB C 13 20.02 . . 1 . . . . X 1 ALA CB . 34718 1 8 . 1 . 1 2 2 LEU H H 1 8.55 . . 1 . . . . X 2 LEU H . 34718 1 9 . 1 . 1 2 2 LEU HA H 1 4.39 . . 1 . . . . X 2 LEU HA . 34718 1 10 . 1 . 1 2 2 LEU HB2 H 1 1.64 . . 1 . . . . X 2 LEU HB2 . 34718 1 11 . 1 . 1 2 2 LEU HB3 H 1 1.64 . . 1 . . . . X 2 LEU HB3 . 34718 1 12 . 1 . 1 2 2 LEU HG H 1 1.62 . . 1 . . . . X 2 LEU HG . 34718 1 13 . 1 . 1 2 2 LEU HD11 H 1 0.96 . . 2 . . . . X 2 LEU HD11 . 34718 1 14 . 1 . 1 2 2 LEU HD12 H 1 0.96 . . 2 . . . . X 2 LEU HD12 . 34718 1 15 . 1 . 1 2 2 LEU HD13 H 1 0.96 . . 2 . . . . X 2 LEU HD13 . 34718 1 16 . 1 . 1 2 2 LEU HD21 H 1 0.92 . . 2 . . . . X 2 LEU HD21 . 34718 1 17 . 1 . 1 2 2 LEU HD22 H 1 0.92 . . 2 . . . . X 2 LEU HD22 . 34718 1 18 . 1 . 1 2 2 LEU HD23 H 1 0.92 . . 2 . . . . X 2 LEU HD23 . 34718 1 19 . 1 . 1 2 2 LEU C C 13 177.55 . . 1 . . . . X 2 LEU C . 34718 1 20 . 1 . 1 2 2 LEU CA C 13 56.14 . . 1 . . . . X 2 LEU CA . 34718 1 21 . 1 . 1 2 2 LEU CB C 13 43.08 . . 1 . . . . X 2 LEU CB . 34718 1 22 . 1 . 1 2 2 LEU CG C 13 27.70 . . 1 . . . . X 2 LEU CG . 34718 1 23 . 1 . 1 2 2 LEU CD1 C 13 24.06 . . 2 . . . . X 2 LEU CD1 . 34718 1 24 . 1 . 1 2 2 LEU CD2 C 13 25.09 . . 2 . . . . X 2 LEU CD2 . 34718 1 25 . 1 . 1 2 2 LEU N N 15 121.76 . . 1 . . . . X 2 LEU N . 34718 1 26 . 1 . 1 3 3 GLU H H 1 8.46 . . 1 . . . . X 3 GLU H . 34718 1 27 . 1 . 1 3 3 GLU HA H 1 4.45 . . 1 . . . . X 3 GLU HA . 34718 1 28 . 1 . 1 3 3 GLU HB2 H 1 2.01 . . 2 . . . . X 3 GLU HB2 . 34718 1 29 . 1 . 1 3 3 GLU HB3 H 1 2.12 . . 2 . . . . X 3 GLU HB3 . 34718 1 30 . 1 . 1 3 3 GLU HG2 H 1 2.49 . . 1 . . . . X 3 GLU HG2 . 34718 1 31 . 1 . 1 3 3 GLU HG3 H 1 2.49 . . 1 . . . . X 3 GLU HG3 . 34718 1 32 . 1 . 1 3 3 GLU C C 13 176.66 . . 1 . . . . X 3 GLU C . 34718 1 33 . 1 . 1 3 3 GLU CA C 13 56.37 . . 1 . . . . X 3 GLU CA . 34718 1 34 . 1 . 1 3 3 GLU CB C 13 29.84 . . 1 . . . . X 3 GLU CB . 34718 1 35 . 1 . 1 3 3 GLU CG C 13 33.46 . . 1 . . . . X 3 GLU CG . 34718 1 36 . 1 . 1 3 3 GLU CD C 13 180.86 . . 1 . . . . X 3 GLU CD . 34718 1 37 . 1 . 1 3 3 GLU N N 15 122.21 . . 1 . . . . X 3 GLU N . 34718 1 38 . 1 . 1 4 4 ARG H H 1 8.53 . . 1 . . . . X 4 ARG H . 34718 1 39 . 1 . 1 4 4 ARG HA H 1 4.44 . . 1 . . . . X 4 ARG HA . 34718 1 40 . 1 . 1 4 4 ARG HB2 H 1 1.82 . . 2 . . . . X 4 ARG HB2 . 34718 1 41 . 1 . 1 4 4 ARG HB3 H 1 1.93 . . 2 . . . . X 4 ARG HB3 . 34718 1 42 . 1 . 1 4 4 ARG HG2 H 1 1.71 . . 1 . . . . X 4 ARG HG2 . 34718 1 43 . 1 . 1 4 4 ARG HG3 H 1 1.71 . . 1 . . . . X 4 ARG HG3 . 34718 1 44 . 1 . 1 4 4 ARG HD2 H 1 3.23 . . 1 . . . . X 4 ARG HD2 . 34718 1 45 . 1 . 1 4 4 ARG HD3 H 1 3.23 . . 1 . . . . X 4 ARG HD3 . 34718 1 46 . 1 . 1 4 4 ARG HE H 1 7.27 . . 1 . . . . X 4 ARG HE . 34718 1 47 . 1 . 1 4 4 ARG C C 13 178.13 . . 1 . . . . X 4 ARG C . 34718 1 48 . 1 . 1 4 4 ARG CA C 13 57.07 . . 1 . . . . X 4 ARG CA . 34718 1 49 . 1 . 1 4 4 ARG N N 15 122.99 . . 1 . . . . X 4 ARG N . 34718 1 50 . 1 . 1 5 5 THR H H 1 8.16 . . 1 . . . . X 5 THR H . 34718 1 51 . 1 . 1 5 5 THR HA H 1 4.43 . . 1 . . . . X 5 THR HA . 34718 1 52 . 1 . 1 5 5 THR HB H 1 4.33 . . 1 . . . . X 5 THR HB . 34718 1 53 . 1 . 1 5 5 THR C C 13 175.87 . . 1 . . . . X 5 THR C . 34718 1 54 . 1 . 1 5 5 THR CA C 13 62.49 . . 1 . . . . X 5 THR CA . 34718 1 55 . 1 . 1 5 5 THR CB C 13 70.81 . . 1 . . . . X 5 THR CB . 34718 1 56 . 1 . 1 5 5 THR CG2 C 13 21.96 . . 1 . . . . X 5 THR CG2 . 34718 1 57 . 1 . 1 5 5 THR N N 15 114.42 . . 1 . . . . X 5 THR N . 34718 1 58 . 1 . 1 6 6 GLY H H 1 8.52 . . 1 . . . . X 6 GLY H . 34718 1 59 . 1 . 1 6 6 GLY HA2 H 1 4.04 . . 1 . . . . X 6 GLY HA2 . 34718 1 60 . 1 . 1 6 6 GLY HA3 H 1 4.04 . . 1 . . . . X 6 GLY HA3 . 34718 1 61 . 1 . 1 6 6 GLY C C 13 175.68 . . 1 . . . . X 6 GLY C . 34718 1 62 . 1 . 1 6 6 GLY CA C 13 46.15 . . 1 . . . . X 6 GLY CA . 34718 1 63 . 1 . 1 6 6 GLY N N 15 111.10 . . 1 . . . . X 6 GLY N . 34718 1 64 . 1 . 1 7 7 GLY H H 1 8.42 . . 1 . . . . X 7 GLY H . 34718 1 65 . 1 . 1 7 7 GLY HA2 H 1 3.99 . . 1 . . . . X 7 GLY HA2 . 34718 1 66 . 1 . 1 7 7 GLY HA3 H 1 3.99 . . 1 . . . . X 7 GLY HA3 . 34718 1 67 . 1 . 1 7 7 GLY C C 13 175.02 . . 1 . . . . X 7 GLY C . 34718 1 68 . 1 . 1 7 7 GLY CA C 13 46.15 . . 1 . . . . X 7 GLY CA . 34718 1 69 . 1 . 1 7 7 GLY N N 15 109.09 . . 1 . . . . X 7 GLY N . 34718 1 70 . 1 . 1 8 8 ASN H H 1 8.42 . . 1 . . . . X 8 ASN H . 34718 1 71 . 1 . 1 8 8 ASN HA H 1 4.71 . . 1 . . . . X 8 ASN HA . 34718 1 72 . 1 . 1 8 8 ASN HB2 H 1 2.87 . . 2 . . . . X 8 ASN HB2 . 34718 1 73 . 1 . 1 8 8 ASN HB3 H 1 2.93 . . 2 . . . . X 8 ASN HB3 . 34718 1 74 . 1 . 1 8 8 ASN HD21 H 1 7.02 . . 2 . . . . X 8 ASN HD21 . 34718 1 75 . 1 . 1 8 8 ASN HD22 H 1 7.73 . . 2 . . . . X 8 ASN HD22 . 34718 1 76 . 1 . 1 8 8 ASN C C 13 177.11 . . 1 . . . . X 8 ASN C . 34718 1 77 . 1 . 1 8 8 ASN CA C 13 54.73 . . 1 . . . . X 8 ASN CA . 34718 1 78 . 1 . 1 8 8 ASN CB C 13 39.17 . . 1 . . . . X 8 ASN CB . 34718 1 79 . 1 . 1 8 8 ASN CG C 13 177.70 . . 1 . . . . X 8 ASN CG . 34718 1 80 . 1 . 1 8 8 ASN N N 15 119.57 . . 1 . . . . X 8 ASN N . 34718 1 81 . 1 . 1 9 9 LYS H H 1 8.50 . . 1 . . . . X 9 LYS H . 34718 1 82 . 1 . 1 9 9 LYS HA H 1 4.21 . . 1 . . . . X 9 LYS HA . 34718 1 83 . 1 . 1 9 9 LYS HB2 H 1 1.87 . . 2 . . . . X 9 LYS HB2 . 34718 1 84 . 1 . 1 9 9 LYS HB3 H 1 1.96 . . 2 . . . . X 9 LYS HB3 . 34718 1 85 . 1 . 1 9 9 LYS HG2 H 1 1.47 . . 2 . . . . X 9 LYS HG2 . 34718 1 86 . 1 . 1 9 9 LYS HG3 H 1 1.56 . . 2 . . . . X 9 LYS HG3 . 34718 1 87 . 1 . 1 9 9 LYS HD2 H 1 1.72 . . 1 . . . . X 9 LYS HD2 . 34718 1 88 . 1 . 1 9 9 LYS HD3 H 1 1.72 . . 1 . . . . X 9 LYS HD3 . 34718 1 89 . 1 . 1 9 9 LYS HE2 H 1 3.00 . . 1 . . . . X 9 LYS HE2 . 34718 1 90 . 1 . 1 9 9 LYS HE3 H 1 3.00 . . 1 . . . . X 9 LYS HE3 . 34718 1 91 . 1 . 1 9 9 LYS C C 13 178.30 . . 1 . . . . X 9 LYS C . 34718 1 92 . 1 . 1 9 9 LYS CB C 13 33.12 . . 1 . . . . X 9 LYS CB . 34718 1 93 . 1 . 1 9 9 LYS CG C 13 25.84 . . 1 . . . . X 9 LYS CG . 34718 1 94 . 1 . 1 9 9 LYS CD C 13 28.23 . . 1 . . . . X 9 LYS CD . 34718 1 95 . 1 . 1 9 9 LYS CE C 13 42.83 . . 1 . . . . X 9 LYS CE . 34718 1 96 . 1 . 1 9 9 LYS N N 15 122.82 . . 1 . . . . X 9 LYS N . 34718 1 97 . 1 . 1 10 10 SER H H 1 8.18 . . 1 . . . . X 10 SER H . 34718 1 98 . 1 . 1 10 10 SER HA H 1 4.30 . . 1 . . . . X 10 SER HA . 34718 1 99 . 1 . 1 10 10 SER HB2 H 1 3.98 . . 2 . . . . X 10 SER HB2 . 34718 1 100 . 1 . 1 10 10 SER HB3 H 1 4.05 . . 2 . . . . X 10 SER HB3 . 34718 1 101 . 1 . 1 10 10 SER C C 13 176.89 . . 1 . . . . X 10 SER C . 34718 1 102 . 1 . 1 10 10 SER CA C 13 61.44 . . 1 . . . . X 10 SER CA . 34718 1 103 . 1 . 1 10 10 SER CB C 13 63.79 . . 1 . . . . X 10 SER CB . 34718 1 104 . 1 . 1 10 10 SER N N 15 115.49 . . 1 . . . . X 10 SER N . 34718 1 105 . 1 . 1 11 11 LYS H H 1 8.06 . . 1 . . . . X 11 LYS H . 34718 1 106 . 1 . 1 11 11 LYS HA H 1 4.06 . . 1 . . . . X 11 LYS HA . 34718 1 107 . 1 . 1 11 11 LYS HB2 H 1 1.90 . . 1 . . . . X 11 LYS HB2 . 34718 1 108 . 1 . 1 11 11 LYS HB3 H 1 1.90 . . 1 . . . . X 11 LYS HB3 . 34718 1 109 . 1 . 1 11 11 LYS HG2 H 1 1.42 . . 2 . . . . X 11 LYS HG2 . 34718 1 110 . 1 . 1 11 11 LYS HG3 H 1 1.55 . . 2 . . . . X 11 LYS HG3 . 34718 1 111 . 1 . 1 11 11 LYS HD2 H 1 1.72 . . 1 . . . . X 11 LYS HD2 . 34718 1 112 . 1 . 1 11 11 LYS HD3 H 1 1.72 . . 1 . . . . X 11 LYS HD3 . 34718 1 113 . 1 . 1 11 11 LYS HE2 H 1 2.97 . . 1 . . . . X 11 LYS HE2 . 34718 1 114 . 1 . 1 11 11 LYS HE3 H 1 2.97 . . 1 . . . . X 11 LYS HE3 . 34718 1 115 . 1 . 1 11 11 LYS C C 13 178.55 . . 1 . . . . X 11 LYS C . 34718 1 116 . 1 . 1 11 11 LYS CA C 13 60.31 . . 1 . . . . X 11 LYS CA . 34718 1 117 . 1 . 1 11 11 LYS CB C 13 33.27 . . 1 . . . . X 11 LYS CB . 34718 1 118 . 1 . 1 11 11 LYS CG C 13 26.08 . . 1 . . . . X 11 LYS CG . 34718 1 119 . 1 . 1 11 11 LYS CD C 13 28.23 . . 1 . . . . X 11 LYS CD . 34718 1 120 . 1 . 1 11 11 LYS CE C 13 42.83 . . 1 . . . . X 11 LYS CE . 34718 1 121 . 1 . 1 11 11 LYS N N 15 123.84 . . 1 . . . . X 11 LYS N . 34718 1 122 . 1 . 1 12 12 ALA H H 1 8.06 . . 1 . . . . X 12 ALA H . 34718 1 123 . 1 . 1 12 12 ALA HA H 1 4.06 . . 1 . . . . X 12 ALA HA . 34718 1 124 . 1 . 1 12 12 ALA HB1 H 1 1.48 . . 1 . . . . X 12 ALA HB1 . 34718 1 125 . 1 . 1 12 12 ALA HB2 H 1 1.48 . . 1 . . . . X 12 ALA HB2 . 34718 1 126 . 1 . 1 12 12 ALA HB3 H 1 1.48 . . 1 . . . . X 12 ALA HB3 . 34718 1 127 . 1 . 1 12 12 ALA C C 13 179.75 . . 1 . . . . X 12 ALA C . 34718 1 128 . 1 . 1 12 12 ALA CA C 13 55.97 . . 1 . . . . X 12 ALA CA . 34718 1 129 . 1 . 1 12 12 ALA CB C 13 18.28 . . 1 . . . . X 12 ALA CB . 34718 1 130 . 1 . 1 12 12 ALA N N 15 121.69 . . 1 . . . . X 12 ALA N . 34718 1 131 . 1 . 1 13 13 ALA H H 1 8.11 . . 1 . . . . X 13 ALA H . 34718 1 132 . 1 . 1 13 13 ALA HA H 1 4.06 . . 1 . . . . X 13 ALA HA . 34718 1 133 . 1 . 1 13 13 ALA HB1 H 1 1.51 . . 1 . . . . X 13 ALA HB1 . 34718 1 134 . 1 . 1 13 13 ALA HB2 H 1 1.51 . . 1 . . . . X 13 ALA HB2 . 34718 1 135 . 1 . 1 13 13 ALA HB3 H 1 1.51 . . 1 . . . . X 13 ALA HB3 . 34718 1 136 . 1 . 1 13 13 ALA C C 13 181.51 . . 1 . . . . X 13 ALA C . 34718 1 137 . 1 . 1 13 13 ALA CA C 13 55.88 . . 1 . . . . X 13 ALA CA . 34718 1 138 . 1 . 1 13 13 ALA CB C 13 18.48 . . 1 . . . . X 13 ALA CB . 34718 1 139 . 1 . 1 13 13 ALA N N 15 119.19 . . 1 . . . . X 13 ALA N . 34718 1 140 . 1 . 1 14 14 ARG H H 1 7.84 . . 1 . . . . X 14 ARG H . 34718 1 141 . 1 . 1 14 14 ARG HA H 1 4.14 . . 1 . . . . X 14 ARG HA . 34718 1 142 . 1 . 1 14 14 ARG HB2 H 1 1.84 . . 2 . . . . X 14 ARG HB2 . 34718 1 143 . 1 . 1 14 14 ARG HB3 H 1 2.00 . . 2 . . . . X 14 ARG HB3 . 34718 1 144 . 1 . 1 14 14 ARG HG2 H 1 1.70 . . 1 . . . . X 14 ARG HG2 . 34718 1 145 . 1 . 1 14 14 ARG HG3 H 1 1.70 . . 1 . . . . X 14 ARG HG3 . 34718 1 146 . 1 . 1 14 14 ARG HD2 H 1 3.21 . . 1 . . . . X 14 ARG HD2 . 34718 1 147 . 1 . 1 14 14 ARG HD3 H 1 3.21 . . 1 . . . . X 14 ARG HD3 . 34718 1 148 . 1 . 1 14 14 ARG HE H 1 7.19 . . 1 . . . . X 14 ARG HE . 34718 1 149 . 1 . 1 14 14 ARG C C 13 179.16 . . 1 . . . . X 14 ARG C . 34718 1 150 . 1 . 1 14 14 ARG CA C 13 59.71 . . 1 . . . . X 14 ARG CA . 34718 1 151 . 1 . 1 14 14 ARG N N 15 119.30 . . 1 . . . . X 14 ARG N . 34718 1 152 . 1 . 1 15 15 LEU H H 1 8.21 . . 1 . . . . X 15 LEU H . 34718 1 153 . 1 . 1 15 15 LEU HA H 1 4.15 . . 1 . . . . X 15 LEU HA . 34718 1 154 . 1 . 1 15 15 LEU HB2 H 1 1.64 . . 2 . . . . X 15 LEU HB2 . 34718 1 155 . 1 . 1 15 15 LEU HB3 H 1 1.87 . . 2 . . . . X 15 LEU HB3 . 34718 1 156 . 1 . 1 15 15 LEU HG H 1 1.77 . . 1 . . . . X 15 LEU HG . 34718 1 157 . 1 . 1 15 15 LEU HD11 H 1 0.90 . . 1 . . . . X 15 LEU HD11 . 34718 1 158 . 1 . 1 15 15 LEU HD12 H 1 0.90 . . 1 . . . . X 15 LEU HD12 . 34718 1 159 . 1 . 1 15 15 LEU HD13 H 1 0.90 . . 1 . . . . X 15 LEU HD13 . 34718 1 160 . 1 . 1 15 15 LEU HD21 H 1 0.90 . . 1 . . . . X 15 LEU HD21 . 34718 1 161 . 1 . 1 15 15 LEU HD22 H 1 0.90 . . 1 . . . . X 15 LEU HD22 . 34718 1 162 . 1 . 1 15 15 LEU HD23 H 1 0.90 . . 1 . . . . X 15 LEU HD23 . 34718 1 163 . 1 . 1 15 15 LEU C C 13 180.79 . . 1 . . . . X 15 LEU C . 34718 1 164 . 1 . 1 15 15 LEU CA C 13 58.62 . . 1 . . . . X 15 LEU CA . 34718 1 165 . 1 . 1 15 15 LEU CB C 13 42.28 . . 1 . . . . X 15 LEU CB . 34718 1 166 . 1 . 1 15 15 LEU CG C 13 27.74 . . 1 . . . . X 15 LEU CG . 34718 1 167 . 1 . 1 15 15 LEU N N 15 120.96 . . 1 . . . . X 15 LEU N . 34718 1 168 . 1 . 1 16 16 LEU H H 1 8.59 . . 1 . . . . X 16 LEU H . 34718 1 169 . 1 . 1 16 16 LEU HA H 1 4.13 . . 1 . . . . X 16 LEU HA . 34718 1 170 . 1 . 1 16 16 LEU HB2 H 1 1.63 . . 2 . . . . X 16 LEU HB2 . 34718 1 171 . 1 . 1 16 16 LEU HB3 H 1 1.84 . . 2 . . . . X 16 LEU HB3 . 34718 1 172 . 1 . 1 16 16 LEU HG H 1 1.74 . . 1 . . . . X 16 LEU HG . 34718 1 173 . 1 . 1 16 16 LEU HD11 H 1 0.89 . . 1 . . . . X 16 LEU HD11 . 34718 1 174 . 1 . 1 16 16 LEU HD12 H 1 0.89 . . 1 . . . . X 16 LEU HD12 . 34718 1 175 . 1 . 1 16 16 LEU HD13 H 1 0.89 . . 1 . . . . X 16 LEU HD13 . 34718 1 176 . 1 . 1 16 16 LEU HD21 H 1 0.89 . . 1 . . . . X 16 LEU HD21 . 34718 1 177 . 1 . 1 16 16 LEU HD22 H 1 0.89 . . 1 . . . . X 16 LEU HD22 . 34718 1 178 . 1 . 1 16 16 LEU HD23 H 1 0.89 . . 1 . . . . X 16 LEU HD23 . 34718 1 179 . 1 . 1 16 16 LEU C C 13 180.32 . . 1 . . . . X 16 LEU C . 34718 1 180 . 1 . 1 16 16 LEU CA C 13 58.57 . . 1 . . . . X 16 LEU CA . 34718 1 181 . 1 . 1 16 16 LEU CB C 13 42.39 . . 1 . . . . X 16 LEU CB . 34718 1 182 . 1 . 1 16 16 LEU CG C 13 27.64 . . 1 . . . . X 16 LEU CG . 34718 1 183 . 1 . 1 16 16 LEU N N 15 121.89 . . 1 . . . . X 16 LEU N . 34718 1 184 . 1 . 1 17 17 GLY H H 1 8.11 . . 1 . . . . X 17 GLY H . 34718 1 185 . 1 . 1 17 17 GLY HA2 H 1 3.88 . . 2 . . . . X 17 GLY HA2 . 34718 1 186 . 1 . 1 17 17 GLY HA3 H 1 3.92 . . 2 . . . . X 17 GLY HA3 . 34718 1 187 . 1 . 1 17 17 GLY C C 13 176.89 . . 1 . . . . X 17 GLY C . 34718 1 188 . 1 . 1 17 17 GLY CA C 13 47.73 . . 1 . . . . X 17 GLY CA . 34718 1 189 . 1 . 1 17 17 GLY N N 15 107.41 . . 1 . . . . X 17 GLY N . 34718 1 190 . 1 . 1 18 18 ILE H H 1 8.26 . . 1 . . . . X 18 ILE H . 34718 1 191 . 1 . 1 18 18 ILE HA H 1 3.89 . . 1 . . . . X 18 ILE HA . 34718 1 192 . 1 . 1 18 18 ILE HB H 1 1.98 . . 1 . . . . X 18 ILE HB . 34718 1 193 . 1 . 1 18 18 ILE HG12 H 1 1.19 . . 1 . . . . X 18 ILE HG12 . 34718 1 194 . 1 . 1 18 18 ILE HG13 H 1 1.19 . . 1 . . . . X 18 ILE HG13 . 34718 1 195 . 1 . 1 18 18 ILE HG21 H 1 0.95 . . 1 . . . . X 18 ILE HG21 . 34718 1 196 . 1 . 1 18 18 ILE HG22 H 1 0.95 . . 1 . . . . X 18 ILE HG22 . 34718 1 197 . 1 . 1 18 18 ILE HG23 H 1 0.95 . . 1 . . . . X 18 ILE HG23 . 34718 1 198 . 1 . 1 18 18 ILE HD11 H 1 0.89 . . 1 . . . . X 18 ILE HD11 . 34718 1 199 . 1 . 1 18 18 ILE HD12 H 1 0.89 . . 1 . . . . X 18 ILE HD12 . 34718 1 200 . 1 . 1 18 18 ILE HD13 H 1 0.89 . . 1 . . . . X 18 ILE HD13 . 34718 1 201 . 1 . 1 18 18 ILE C C 13 179.56 . . 1 . . . . X 18 ILE C . 34718 1 202 . 1 . 1 18 18 ILE CA C 13 65.24 . . 1 . . . . X 18 ILE CA . 34718 1 203 . 1 . 1 18 18 ILE CB C 13 39.17 . . 1 . . . . X 18 ILE CB . 34718 1 204 . 1 . 1 18 18 ILE CG1 C 13 29.32 . . 1 . . . . X 18 ILE CG1 . 34718 1 205 . 1 . 1 18 18 ILE CG2 C 13 17.32 . . 1 . . . . X 18 ILE CG2 . 34718 1 206 . 1 . 1 18 18 ILE CD1 C 13 13.58 . . 1 . . . . X 18 ILE CD1 . 34718 1 207 . 1 . 1 18 18 ILE N N 15 122.37 . . 1 . . . . X 18 ILE N . 34718 1 208 . 1 . 1 19 19 SER H H 1 8.39 . . 1 . . . . X 19 SER H . 34718 1 209 . 1 . 1 19 19 SER HA H 1 4.25 . . 1 . . . . X 19 SER HA . 34718 1 210 . 1 . 1 19 19 SER HB2 H 1 3.99 . . 2 . . . . X 19 SER HB2 . 34718 1 211 . 1 . 1 19 19 SER HB3 H 1 4.09 . . 2 . . . . X 19 SER HB3 . 34718 1 212 . 1 . 1 19 19 SER C C 13 176.58 . . 1 . . . . X 19 SER C . 34718 1 213 . 1 . 1 19 19 SER CA C 13 62.11 . . 1 . . . . X 19 SER CA . 34718 1 214 . 1 . 1 19 19 SER CB C 13 63.79 . . 1 . . . . X 19 SER CB . 34718 1 215 . 1 . 1 19 19 SER N N 15 118.21 . . 1 . . . . X 19 SER N . 34718 1 216 . 1 . 1 20 20 ARG H H 1 8.18 . . 1 . . . . X 20 ARG H . 34718 1 217 . 1 . 1 20 20 ARG HA H 1 4.21 . . 1 . . . . X 20 ARG HA . 34718 1 218 . 1 . 1 20 20 ARG HB2 H 1 1.96 . . 2 . . . . X 20 ARG HB2 . 34718 1 219 . 1 . 1 20 20 ARG HB3 H 1 2.02 . . 2 . . . . X 20 ARG HB3 . 34718 1 220 . 1 . 1 20 20 ARG HG2 H 1 1.75 . . 2 . . . . X 20 ARG HG2 . 34718 1 221 . 1 . 1 20 20 ARG HG3 H 1 1.85 . . 2 . . . . X 20 ARG HG3 . 34718 1 222 . 1 . 1 20 20 ARG HD2 H 1 3.19 . . 1 . . . . X 20 ARG HD2 . 34718 1 223 . 1 . 1 20 20 ARG HD3 H 1 3.19 . . 1 . . . . X 20 ARG HD3 . 34718 1 224 . 1 . 1 20 20 ARG HE H 1 7.21 . . 1 . . . . X 20 ARG HE . 34718 1 225 . 1 . 1 20 20 ARG C C 13 178.25 . . 1 . . . . X 20 ARG C . 34718 1 226 . 1 . 1 20 20 ARG N N 15 121.80 . . 1 . . . . X 20 ARG N . 34718 1 227 . 1 . 1 21 21 ARG H H 1 7.93 . . 1 . . . . X 21 ARG H . 34718 1 228 . 1 . 1 21 21 ARG HA H 1 4.26 . . 1 . . . . X 21 ARG HA . 34718 1 229 . 1 . 1 21 21 ARG HB2 H 1 1.96 . . 2 . . . . X 21 ARG HB2 . 34718 1 230 . 1 . 1 21 21 ARG HB3 H 1 1.99 . . 2 . . . . X 21 ARG HB3 . 34718 1 231 . 1 . 1 21 21 ARG HG2 H 1 1.74 . . 2 . . . . X 21 ARG HG2 . 34718 1 232 . 1 . 1 21 21 ARG HG3 H 1 1.82 . . 2 . . . . X 21 ARG HG3 . 34718 1 233 . 1 . 1 21 21 ARG HD2 H 1 3.21 . . 1 . . . . X 21 ARG HD2 . 34718 1 234 . 1 . 1 21 21 ARG HD3 H 1 3.21 . . 1 . . . . X 21 ARG HD3 . 34718 1 235 . 1 . 1 21 21 ARG HE H 1 7.27 . . 1 . . . . X 21 ARG HE . 34718 1 236 . 1 . 1 21 21 ARG C C 13 178.22 . . 1 . . . . X 21 ARG C . 34718 1 237 . 1 . 1 21 21 ARG CA C 13 58.52 . . 1 . . . . X 21 ARG CA . 34718 1 238 . 1 . 1 21 21 ARG N N 15 118.73 . . 1 . . . . X 21 ARG N . 34718 1 239 . 1 . 1 22 22 THR H H 1 7.95 . . 1 . . . . X 22 THR H . 34718 1 240 . 1 . 1 22 22 THR HA H 1 4.25 . . 1 . . . . X 22 THR HA . 34718 1 241 . 1 . 1 22 22 THR HB H 1 4.30 . . 1 . . . . X 22 THR HB . 34718 1 242 . 1 . 1 22 22 THR HG21 H 1 1.26 . . 1 . . . . X 22 THR HG21 . 34718 1 243 . 1 . 1 22 22 THR HG22 H 1 1.26 . . 1 . . . . X 22 THR HG22 . 34718 1 244 . 1 . 1 22 22 THR HG23 H 1 1.26 . . 1 . . . . X 22 THR HG23 . 34718 1 245 . 1 . 1 22 22 THR C C 13 175.62 . . 1 . . . . X 22 THR C . 34718 1 246 . 1 . 1 22 22 THR CA C 13 64.24 . . 1 . . . . X 22 THR CA . 34718 1 247 . 1 . 1 22 22 THR CB C 13 70.51 . . 1 . . . . X 22 THR CB . 34718 1 248 . 1 . 1 22 22 THR CG2 C 13 21.81 . . 1 . . . . X 22 THR CG2 . 34718 1 249 . 1 . 1 22 22 THR N N 15 112.85 . . 1 . . . . X 22 THR N . 34718 1 250 . 1 . 1 23 23 LEU H H 1 7.87 . . 1 . . . . X 23 LEU H . 34718 1 251 . 1 . 1 23 23 LEU HA H 1 4.28 . . 1 . . . . X 23 LEU HA . 34718 1 252 . 1 . 1 23 23 LEU HB2 H 1 1.63 . . 2 . . . . X 23 LEU HB2 . 34718 1 253 . 1 . 1 23 23 LEU HB3 H 1 1.65 . . 2 . . . . X 23 LEU HB3 . 34718 1 254 . 1 . 1 23 23 LEU HG H 1 1.43 . . 1 . . . . X 23 LEU HG . 34718 1 255 . 1 . 1 23 23 LEU HD11 H 1 0.83 . . 2 . . . . X 23 LEU HD11 . 34718 1 256 . 1 . 1 23 23 LEU HD12 H 1 0.83 . . 2 . . . . X 23 LEU HD12 . 34718 1 257 . 1 . 1 23 23 LEU HD13 H 1 0.83 . . 2 . . . . X 23 LEU HD13 . 34718 1 258 . 1 . 1 23 23 LEU HD21 H 1 0.89 . . 2 . . . . X 23 LEU HD21 . 34718 1 259 . 1 . 1 23 23 LEU HD22 H 1 0.89 . . 2 . . . . X 23 LEU HD22 . 34718 1 260 . 1 . 1 23 23 LEU HD23 H 1 0.89 . . 2 . . . . X 23 LEU HD23 . 34718 1 261 . 1 . 1 23 23 LEU C C 13 177.58 . . 1 . . . . X 23 LEU C . 34718 1 262 . 1 . 1 23 23 LEU CA C 13 56.58 . . 1 . . . . X 23 LEU CA . 34718 1 263 . 1 . 1 23 23 LEU CB C 13 43.08 . . 1 . . . . X 23 LEU CB . 34718 1 264 . 1 . 1 23 23 LEU CG C 13 27.50 . . 1 . . . . X 23 LEU CG . 34718 1 265 . 1 . 1 23 23 LEU CD1 C 13 23.46 . . 2 . . . . X 23 LEU CD1 . 34718 1 266 . 1 . 1 23 23 LEU CD2 C 13 23.48 . . 2 . . . . X 23 LEU CD2 . 34718 1 267 . 1 . 1 23 23 LEU N N 15 122.65 . . 1 . . . . X 23 LEU N . 34718 1 268 . 1 . 1 24 24 TYR H H 1 7.83 . . 1 . . . . X 24 TYR H . 34718 1 269 . 1 . 1 24 24 TYR HA H 1 4.56 . . 1 . . . . X 24 TYR HA . 34718 1 270 . 1 . 1 24 24 TYR HB2 H 1 3.00 . . 2 . . . . X 24 TYR HB2 . 34718 1 271 . 1 . 1 24 24 TYR HB3 H 1 3.13 . . 2 . . . . X 24 TYR HB3 . 34718 1 272 . 1 . 1 24 24 TYR HD1 H 1 7.16 . . 1 . . . . X 24 TYR HD1 . 34718 1 273 . 1 . 1 24 24 TYR HD2 H 1 7.16 . . 1 . . . . X 24 TYR HD2 . 34718 1 274 . 1 . 1 24 24 TYR HE1 H 1 6.82 . . 1 . . . . X 24 TYR HE1 . 34718 1 275 . 1 . 1 24 24 TYR HE2 H 1 6.82 . . 1 . . . . X 24 TYR HE2 . 34718 1 276 . 1 . 1 24 24 TYR C C 13 176.01 . . 1 . . . . X 24 TYR C . 34718 1 277 . 1 . 1 24 24 TYR CA C 13 58.74 . . 1 . . . . X 24 TYR CA . 34718 1 278 . 1 . 1 24 24 TYR CB C 13 39.17 . . 1 . . . . X 24 TYR CB . 34718 1 279 . 1 . 1 24 24 TYR CG C 13 131.57 . . 1 . . . . X 24 TYR CG . 34718 1 280 . 1 . 1 24 24 TYR CD1 C 13 133.82 . . 1 . . . . X 24 TYR CD1 . 34718 1 281 . 1 . 1 24 24 TYR CD2 C 13 133.82 . . 1 . . . . X 24 TYR CD2 . 34718 1 282 . 1 . 1 24 24 TYR CE1 C 13 118.72 . . 1 . . . . X 24 TYR CE1 . 34718 1 283 . 1 . 1 24 24 TYR CE2 C 13 118.72 . . 1 . . . . X 24 TYR CE2 . 34718 1 284 . 1 . 1 24 24 TYR CZ C 13 158.05 . . 1 . . . . X 24 TYR CZ . 34718 1 285 . 1 . 1 24 24 TYR N N 15 119.48 . . 1 . . . . X 24 TYR N . 34718 1 286 . 1 . 1 25 25 ARG H H 1 7.89 . . 1 . . . . X 25 ARG H . 34718 1 287 . 1 . 1 25 25 ARG HA H 1 4.34 . . 1 . . . . X 25 ARG HA . 34718 1 288 . 1 . 1 25 25 ARG HB2 H 1 1.92 . . 1 . . . . X 25 ARG HB2 . 34718 1 289 . 1 . 1 25 25 ARG HB3 H 1 1.92 . . 1 . . . . X 25 ARG HB3 . 34718 1 290 . 1 . 1 25 25 ARG HG2 H 1 1.64 . . 2 . . . . X 25 ARG HG2 . 34718 1 291 . 1 . 1 25 25 ARG HG3 H 1 1.80 . . 2 . . . . X 25 ARG HG3 . 34718 1 292 . 1 . 1 25 25 ARG HD2 H 1 3.21 . . 2 . . . . X 25 ARG HD2 . 34718 1 293 . 1 . 1 25 25 ARG HD3 H 1 3.22 . . 2 . . . . X 25 ARG HD3 . 34718 1 294 . 1 . 1 25 25 ARG HE H 1 7.21 . . 1 . . . . X 25 ARG HE . 34718 1 295 . 1 . 1 25 25 ARG C C 13 178.58 . . 1 . . . . X 25 ARG C . 34718 1 296 . 1 . 1 25 25 ARG CA C 13 56.04 . . 1 . . . . X 25 ARG CA . 34718 1 297 . 1 . 1 25 25 ARG N N 15 123.41 . . 1 . . . . X 25 ARG N . 34718 1 stop_ save_