data_30143 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30143 _Entry.Title ; NMR Solution Structure of Designed Peptide NC_cHH_D1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-19 _Entry.Accession_date 2016-07-19 _Entry.Last_release_date 2016-09-16 _Entry.Original_release_date 2016-09-16 _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 . _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 P. Harvey P. J. . . 30143 2 D. Craik D. J. . . 30143 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 30143 'designed peptide' . 30143 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30143 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 57 30143 '15N chemical shifts' 24 30143 '1H chemical shifts' 195 30143 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 . . 2017-02-22 2016-07-19 update BMRB 'update entry citation' 30143 1 . . 2016-09-16 2016-07-19 original author 'original release' 30143 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30138 'Designed Peptide NC_HEE_D1' 30143 BMRB 30140 'Designed Peptide NC_EHE_D1' 30143 BMRB 30141 'Designed Peptide NC_EEH_D2' 30143 BMRB 30142 'Designed Peptide NC_EEH_D1' 30143 BMRB 30144 'Designed Peptide NC_cHh_DL_D1' 30143 BMRB 30145 'Designed Peptide NC_cHHH_D1' 30143 BMRB 30146 'Designed Peptide NC_cEE_D1' 30143 PDB 5KWZ 'BMRB Entry Tracking System' 30143 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30143 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/nature19791 _Citation.PubMed_ID 27626386 _Citation.Full_citation . _Citation.Title ; Accurate de novo design of hyperstable constrained peptides. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 538 _Citation.Journal_issue 7625 _Citation.Journal_ASTM NATUAS _Citation.Journal_ISSN 1476-4687 _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 329 _Citation.Page_last 335 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Bhardwaj G. . . . 30143 1 2 V. Mulligan V. K. . . 30143 1 3 C. Bahl C. D. . . 30143 1 4 J. Gilmore J. M. . . 30143 1 5 P. Harvey P. J. . . 30143 1 6 O. Cheneval O. . . . 30143 1 7 G. Buchko G. W. . . 30143 1 8 S. Pulavarti S. V. . . 30143 1 9 Q. Kaas Q. . . . 30143 1 10 A. Eletsky A. . . . 30143 1 11 P. Huang P. S. . . 30143 1 12 W. Johnsen W. A. . . 30143 1 13 P. Greisen P. J. . . 30143 1 14 G. Rocklin G. J. . . 30143 1 15 Y. Song Y. . . . 30143 1 16 T. Linsky T. W. . . 30143 1 17 A. Watkins A. . . . 30143 1 18 S. Rettie S. A. . . 30143 1 19 X. Xu X. . . . 30143 1 20 L. Carter L. P. . . 30143 1 21 R. Bonneau R. . . . 30143 1 22 J. Olson J. M. . . 30143 1 23 E. Coutsias E. . . . 30143 1 24 C. Correnti C. E. . . 30143 1 25 T. Szyperski T. . . . 30143 1 26 D. Craik D. J. . . 30143 1 27 D. Baker D. . . . 30143 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30143 _Assembly.ID 1 _Assembly.Name 'Designed peptide NC_cHH_D1' _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 entity_1 1 $entity_1 A A yes . . . . . . 30143 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30143 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HDPEKRKECEKKYTDPKKRE ECKRKA ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3272.797 _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 . HIS . 30143 1 2 . ASP . 30143 1 3 . PRO . 30143 1 4 . GLU . 30143 1 5 . LYS . 30143 1 6 . ARG . 30143 1 7 . LYS . 30143 1 8 . GLU . 30143 1 9 . CYS . 30143 1 10 . GLU . 30143 1 11 . LYS . 30143 1 12 . LYS . 30143 1 13 . TYR . 30143 1 14 . THR . 30143 1 15 . ASP . 30143 1 16 . PRO . 30143 1 17 . LYS . 30143 1 18 . LYS . 30143 1 19 . ARG . 30143 1 20 . GLU . 30143 1 21 . GLU . 30143 1 22 . CYS . 30143 1 23 . LYS . 30143 1 24 . ARG . 30143 1 25 . LYS . 30143 1 26 . ALA . 30143 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 . HIS 1 1 30143 1 . ASP 2 2 30143 1 . PRO 3 3 30143 1 . GLU 4 4 30143 1 . LYS 5 5 30143 1 . ARG 6 6 30143 1 . LYS 7 7 30143 1 . GLU 8 8 30143 1 . CYS 9 9 30143 1 . GLU 10 10 30143 1 . LYS 11 11 30143 1 . LYS 12 12 30143 1 . TYR 13 13 30143 1 . THR 14 14 30143 1 . ASP 15 15 30143 1 . PRO 16 16 30143 1 . LYS 17 17 30143 1 . LYS 18 18 30143 1 . ARG 19 19 30143 1 . GLU 20 20 30143 1 . GLU 21 21 30143 1 . CYS 22 22 30143 1 . LYS 23 23 30143 1 . ARG 24 24 30143 1 . LYS 25 25 30143 1 . ALA 26 26 30143 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 30143 _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' . . . . . . . . . . . . . . . . . . . . 30143 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 30143 _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' . . . . . . . . . . . . . . . . 30143 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30143 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL design peptide NC_cHH_D1, 90% H2O/10% D2O' _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 'design peptide NC_cHH_D1' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30143 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30143 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL design peptide NC_cHH_D1, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'design peptide NC_cHH_D1' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30143 2 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 30143 _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 3.0 0.1 pH 30143 1 pressure 1 . . 30143 1 temperature 298 0.1 K 30143 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30143 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30143 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30143 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30143 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30143 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30143 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30143 _Software.ID 3 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30143 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30143 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30143 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30143 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30143 4 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 30143 _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 30143 _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 NMR_spectrometer_1 Bruker Avance . 600 . . . 30143 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 30143 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30143 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30143 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30143 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30143 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30143 1 6 '2D ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30143 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 30143 _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 0.000 internal indirect 0.25144953 . . . . . 30143 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30143 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30143 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 30143 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30143 1 2 '2D 1H-1H NOESY' . . . 30143 1 3 '2D 1H-1H NOESY' . . . 30143 1 4 '2D 1H-15N HSQC' . . . 30143 1 5 '2D 1H-13C HSQC' . . . 30143 1 6 '2D ECOSY' . . . 30143 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 HIS H H 1 8.905 0.001 . 1 . . . A 1 HIS H . 30143 1 2 . 1 1 1 1 HIS HA H 1 4.735 0.004 . 1 . . . A 1 HIS HA . 30143 1 3 . 1 1 1 1 HIS HB2 H 1 3.228 0.006 . 2 . . . A 1 HIS HB2 . 30143 1 4 . 1 1 1 1 HIS HB3 H 1 3.435 0.016 . 2 . . . A 1 HIS HB3 . 30143 1 5 . 1 1 1 1 HIS HD2 H 1 7.317 0.000 . 1 . . . A 1 HIS HD2 . 30143 1 6 . 1 1 1 1 HIS HE1 H 1 8.624 0.000 . 1 . . . A 1 HIS HE1 . 30143 1 7 . 1 1 1 1 HIS CB C 13 28.983 0.000 . 1 . . . A 1 HIS CB . 30143 1 8 . 1 1 1 1 HIS N N 15 117.540 0.000 . 1 . . . A 1 HIS N . 30143 1 9 . 1 1 2 2 ASP H H 1 7.547 0.004 . 1 . . . A 2 ASP H . 30143 1 10 . 1 1 2 2 ASP HA H 1 5.031 0.008 . 1 . . . A 2 ASP HA . 30143 1 11 . 1 1 2 2 ASP HB2 H 1 2.785 0.006 . 2 . . . A 2 ASP HB2 . 30143 1 12 . 1 1 2 2 ASP HB3 H 1 3.007 0.005 . 2 . . . A 2 ASP HB3 . 30143 1 13 . 1 1 2 2 ASP CA C 13 51.634 0.000 . 1 . . . A 2 ASP CA . 30143 1 14 . 1 1 2 2 ASP CB C 13 39.954 0.004 . 1 . . . A 2 ASP CB . 30143 1 15 . 1 1 2 2 ASP N N 15 116.448 0.000 . 1 . . . A 2 ASP N . 30143 1 16 . 1 1 3 3 PRO HA H 1 4.200 0.006 . 1 . . . A 3 PRO HA . 30143 1 17 . 1 1 3 3 PRO HB2 H 1 2.036 0.002 . 2 . . . A 3 PRO HB2 . 30143 1 18 . 1 1 3 3 PRO HB3 H 1 2.458 0.007 . 2 . . . A 3 PRO HB3 . 30143 1 19 . 1 1 3 3 PRO HG2 H 1 2.218 0.000 . 1 . . . A 3 PRO HG2 . 30143 1 20 . 1 1 3 3 PRO HG3 H 1 2.218 0.000 . 1 . . . A 3 PRO HG3 . 30143 1 21 . 1 1 3 3 PRO HD2 H 1 3.944 0.005 . 1 . . . A 3 PRO HD2 . 30143 1 22 . 1 1 3 3 PRO HD3 H 1 3.944 0.005 . 1 . . . A 3 PRO HD3 . 30143 1 23 . 1 1 3 3 PRO CA C 13 65.743 0.000 . 1 . . . A 3 PRO CA . 30143 1 24 . 1 1 3 3 PRO CB C 13 32.409 0.032 . 1 . . . A 3 PRO CB . 30143 1 25 . 1 1 3 3 PRO CG C 13 27.611 0.000 . 1 . . . A 3 PRO CG . 30143 1 26 . 1 1 3 3 PRO CD C 13 51.323 0.000 . 1 . . . A 3 PRO CD . 30143 1 27 . 1 1 4 4 GLU H H 1 8.467 0.001 . 1 . . . A 4 GLU H . 30143 1 28 . 1 1 4 4 GLU HA H 1 4.148 0.008 . 1 . . . A 4 GLU HA . 30143 1 29 . 1 1 4 4 GLU HB2 H 1 2.163 0.006 . 1 . . . A 4 GLU HB2 . 30143 1 30 . 1 1 4 4 GLU HB3 H 1 2.163 0.006 . 1 . . . A 4 GLU HB3 . 30143 1 31 . 1 1 4 4 GLU HG2 H 1 2.495 0.002 . 1 . . . A 4 GLU HG2 . 30143 1 32 . 1 1 4 4 GLU HG3 H 1 2.495 0.002 . 1 . . . A 4 GLU HG3 . 30143 1 33 . 1 1 4 4 GLU N N 15 119.213 0.000 . 1 . . . A 4 GLU N . 30143 1 34 . 1 1 5 5 LYS H H 1 8.315 0.002 . 1 . . . A 5 LYS H . 30143 1 35 . 1 1 5 5 LYS HA H 1 4.082 0.003 . 1 . . . A 5 LYS HA . 30143 1 36 . 1 1 5 5 LYS HB2 H 1 1.923 0.005 . 1 . . . A 5 LYS HB2 . 30143 1 37 . 1 1 5 5 LYS HB3 H 1 1.923 0.005 . 1 . . . A 5 LYS HB3 . 30143 1 38 . 1 1 5 5 LYS HG2 H 1 1.600 0.008 . 1 . . . A 5 LYS HG2 . 30143 1 39 . 1 1 5 5 LYS HG3 H 1 1.600 0.008 . 1 . . . A 5 LYS HG3 . 30143 1 40 . 1 1 5 5 LYS HD2 H 1 1.697 0.010 . 1 . . . A 5 LYS HD2 . 30143 1 41 . 1 1 5 5 LYS HD3 H 1 1.697 0.010 . 1 . . . A 5 LYS HD3 . 30143 1 42 . 1 1 5 5 LYS HE2 H 1 3.043 0.004 . 1 . . . A 5 LYS HE2 . 30143 1 43 . 1 1 5 5 LYS HE3 H 1 3.043 0.004 . 1 . . . A 5 LYS HE3 . 30143 1 44 . 1 1 5 5 LYS HZ1 H 1 7.394 0.003 . 1 . . . A 5 LYS HZ1 . 30143 1 45 . 1 1 5 5 LYS HZ2 H 1 7.394 0.003 . 1 . . . A 5 LYS HZ2 . 30143 1 46 . 1 1 5 5 LYS HZ3 H 1 7.394 0.003 . 1 . . . A 5 LYS HZ3 . 30143 1 47 . 1 1 5 5 LYS CB C 13 32.260 0.000 . 1 . . . A 5 LYS CB . 30143 1 48 . 1 1 5 5 LYS CG C 13 25.291 0.000 . 1 . . . A 5 LYS CG . 30143 1 49 . 1 1 5 5 LYS CD C 13 28.980 0.000 . 1 . . . A 5 LYS CD . 30143 1 50 . 1 1 5 5 LYS CE C 13 41.995 0.000 . 1 . . . A 5 LYS CE . 30143 1 51 . 1 1 5 5 LYS N N 15 120.385 0.000 . 1 . . . A 5 LYS N . 30143 1 52 . 1 1 6 6 ARG H H 1 8.021 0.001 . 1 . . . A 6 ARG H . 30143 1 53 . 1 1 6 6 ARG HA H 1 3.745 0.006 . 1 . . . A 6 ARG HA . 30143 1 54 . 1 1 6 6 ARG HB2 H 1 1.841 0.006 . 2 . . . A 6 ARG HB2 . 30143 1 55 . 1 1 6 6 ARG HB3 H 1 1.960 0.003 . 2 . . . A 6 ARG HB3 . 30143 1 56 . 1 1 6 6 ARG HG2 H 1 1.586 0.004 . 2 . . . A 6 ARG HG2 . 30143 1 57 . 1 1 6 6 ARG HG3 H 1 1.759 0.000 . 2 . . . A 6 ARG HG3 . 30143 1 58 . 1 1 6 6 ARG HD2 H 1 3.179 0.006 . 2 . . . A 6 ARG HD2 . 30143 1 59 . 1 1 6 6 ARG HD3 H 1 3.256 0.006 . 2 . . . A 6 ARG HD3 . 30143 1 60 . 1 1 6 6 ARG HE H 1 7.257 0.001 . 1 . . . A 6 ARG HE . 30143 1 61 . 1 1 6 6 ARG CA C 13 60.873 0.000 . 1 . . . A 6 ARG CA . 30143 1 62 . 1 1 6 6 ARG CB C 13 30.273 0.007 . 1 . . . A 6 ARG CB . 30143 1 63 . 1 1 6 6 ARG CG C 13 29.764 0.020 . 1 . . . A 6 ARG CG . 30143 1 64 . 1 1 6 6 ARG CD C 13 43.612 0.024 . 1 . . . A 6 ARG CD . 30143 1 65 . 1 1 6 6 ARG N N 15 119.446 0.000 . 1 . . . A 6 ARG N . 30143 1 66 . 1 1 7 7 LYS H H 1 7.767 0.001 . 1 . . . A 7 LYS H . 30143 1 67 . 1 1 7 7 LYS HA H 1 4.070 0.005 . 1 . . . A 7 LYS HA . 30143 1 68 . 1 1 7 7 LYS HB2 H 1 1.965 0.003 . 1 . . . A 7 LYS HB2 . 30143 1 69 . 1 1 7 7 LYS HB3 H 1 1.965 0.003 . 1 . . . A 7 LYS HB3 . 30143 1 70 . 1 1 7 7 LYS HG2 H 1 1.475 0.008 . 2 . . . A 7 LYS HG2 . 30143 1 71 . 1 1 7 7 LYS HG3 H 1 1.583 0.006 . 2 . . . A 7 LYS HG3 . 30143 1 72 . 1 1 7 7 LYS HD2 H 1 1.703 0.003 . 1 . . . A 7 LYS HD2 . 30143 1 73 . 1 1 7 7 LYS HD3 H 1 1.703 0.003 . 1 . . . A 7 LYS HD3 . 30143 1 74 . 1 1 7 7 LYS HE2 H 1 2.969 0.004 . 1 . . . A 7 LYS HE2 . 30143 1 75 . 1 1 7 7 LYS HE3 H 1 2.969 0.004 . 1 . . . A 7 LYS HE3 . 30143 1 76 . 1 1 7 7 LYS CB C 13 31.966 0.000 . 1 . . . A 7 LYS CB . 30143 1 77 . 1 1 7 7 LYS CG C 13 25.268 0.019 . 1 . . . A 7 LYS CG . 30143 1 78 . 1 1 7 7 LYS CE C 13 41.733 0.025 . 1 . . . A 7 LYS CE . 30143 1 79 . 1 1 7 7 LYS N N 15 119.021 0.000 . 1 . . . A 7 LYS N . 30143 1 80 . 1 1 8 8 GLU H H 1 7.950 0.007 . 1 . . . A 8 GLU H . 30143 1 81 . 1 1 8 8 GLU HA H 1 4.058 0.007 . 1 . . . A 8 GLU HA . 30143 1 82 . 1 1 8 8 GLU HB2 H 1 2.196 0.009 . 1 . . . A 8 GLU HB2 . 30143 1 83 . 1 1 8 8 GLU HB3 H 1 2.196 0.009 . 1 . . . A 8 GLU HB3 . 30143 1 84 . 1 1 8 8 GLU HG2 H 1 2.452 0.007 . 1 . . . A 8 GLU HG2 . 30143 1 85 . 1 1 8 8 GLU HG3 H 1 2.452 0.007 . 1 . . . A 8 GLU HG3 . 30143 1 86 . 1 1 8 8 GLU N N 15 119.769 0.000 . 1 . . . A 8 GLU N . 30143 1 87 . 1 1 9 9 CYS H H 1 7.890 0.001 . 1 . . . A 9 CYS H . 30143 1 88 . 1 1 9 9 CYS HA H 1 4.475 0.006 . 1 . . . A 9 CYS HA . 30143 1 89 . 1 1 9 9 CYS HB2 H 1 3.122 0.008 . 2 . . . A 9 CYS HB2 . 30143 1 90 . 1 1 9 9 CYS HB3 H 1 3.437 0.005 . 2 . . . A 9 CYS HB3 . 30143 1 91 . 1 1 9 9 CYS CA C 13 57.597 0.000 . 1 . . . A 9 CYS CA . 30143 1 92 . 1 1 9 9 CYS CB C 13 37.736 0.002 . 1 . . . A 9 CYS CB . 30143 1 93 . 1 1 9 9 CYS N N 15 117.091 0.000 . 1 . . . A 9 CYS N . 30143 1 94 . 1 1 10 10 GLU H H 1 7.559 0.001 . 1 . . . A 10 GLU H . 30143 1 95 . 1 1 10 10 GLU HA H 1 3.983 0.007 . 1 . . . A 10 GLU HA . 30143 1 96 . 1 1 10 10 GLU HB2 H 1 2.139 0.001 . 2 . . . A 10 GLU HB2 . 30143 1 97 . 1 1 10 10 GLU HB3 H 1 2.240 0.004 . 2 . . . A 10 GLU HB3 . 30143 1 98 . 1 1 10 10 GLU HG2 H 1 2.542 0.002 . 1 . . . A 10 GLU HG2 . 30143 1 99 . 1 1 10 10 GLU HG3 H 1 2.542 0.002 . 1 . . . A 10 GLU HG3 . 30143 1 100 . 1 1 10 10 GLU CA C 13 58.118 0.000 . 1 . . . A 10 GLU CA . 30143 1 101 . 1 1 10 10 GLU N N 15 115.381 0.000 . 1 . . . A 10 GLU N . 30143 1 102 . 1 1 11 11 LYS H H 1 7.382 0.001 . 1 . . . A 11 LYS H . 30143 1 103 . 1 1 11 11 LYS HA H 1 4.186 0.004 . 1 . . . A 11 LYS HA . 30143 1 104 . 1 1 11 11 LYS HB2 H 1 1.858 0.004 . 1 . . . A 11 LYS HB2 . 30143 1 105 . 1 1 11 11 LYS HB3 H 1 1.858 0.004 . 1 . . . A 11 LYS HB3 . 30143 1 106 . 1 1 11 11 LYS HG2 H 1 1.440 0.005 . 2 . . . A 11 LYS HG2 . 30143 1 107 . 1 1 11 11 LYS HG3 H 1 1.508 0.001 . 2 . . . A 11 LYS HG3 . 30143 1 108 . 1 1 11 11 LYS HD2 H 1 1.653 0.000 . 1 . . . A 11 LYS HD2 . 30143 1 109 . 1 1 11 11 LYS HD3 H 1 1.653 0.000 . 1 . . . A 11 LYS HD3 . 30143 1 110 . 1 1 11 11 LYS HE2 H 1 2.952 0.000 . 1 . . . A 11 LYS HE2 . 30143 1 111 . 1 1 11 11 LYS HE3 H 1 2.952 0.000 . 1 . . . A 11 LYS HE3 . 30143 1 112 . 1 1 11 11 LYS CA C 13 56.900 0.000 . 1 . . . A 11 LYS CA . 30143 1 113 . 1 1 11 11 LYS CB C 13 32.935 0.000 . 1 . . . A 11 LYS CB . 30143 1 114 . 1 1 11 11 LYS CG C 13 24.902 0.044 . 1 . . . A 11 LYS CG . 30143 1 115 . 1 1 11 11 LYS N N 15 115.814 0.000 . 1 . . . A 11 LYS N . 30143 1 116 . 1 1 12 12 LYS H H 1 7.709 0.001 . 1 . . . A 12 LYS H . 30143 1 117 . 1 1 12 12 LYS HA H 1 3.889 0.002 . 1 . . . A 12 LYS HA . 30143 1 118 . 1 1 12 12 LYS HB2 H 1 1.194 0.007 . 2 . . . A 12 LYS HB2 . 30143 1 119 . 1 1 12 12 LYS HB3 H 1 1.490 0.014 . 2 . . . A 12 LYS HB3 . 30143 1 120 . 1 1 12 12 LYS HG2 H 1 0.742 0.010 . 2 . . . A 12 LYS HG2 . 30143 1 121 . 1 1 12 12 LYS HG3 H 1 1.053 0.007 . 2 . . . A 12 LYS HG3 . 30143 1 122 . 1 1 12 12 LYS HD2 H 1 1.479 0.010 . 1 . . . A 12 LYS HD2 . 30143 1 123 . 1 1 12 12 LYS HD3 H 1 1.479 0.010 . 1 . . . A 12 LYS HD3 . 30143 1 124 . 1 1 12 12 LYS HE2 H 1 2.837 0.003 . 1 . . . A 12 LYS HE2 . 30143 1 125 . 1 1 12 12 LYS HE3 H 1 2.837 0.003 . 1 . . . A 12 LYS HE3 . 30143 1 126 . 1 1 12 12 LYS CA C 13 58.020 0.000 . 1 . . . A 12 LYS CA . 30143 1 127 . 1 1 12 12 LYS CB C 13 33.875 0.000 . 1 . . . A 12 LYS CB . 30143 1 128 . 1 1 12 12 LYS CG C 13 24.851 0.006 . 1 . . . A 12 LYS CG . 30143 1 129 . 1 1 12 12 LYS CD C 13 29.021 0.000 . 1 . . . A 12 LYS CD . 30143 1 130 . 1 1 12 12 LYS CE C 13 41.703 0.000 . 1 . . . A 12 LYS CE . 30143 1 131 . 1 1 12 12 LYS N N 15 117.506 0.000 . 1 . . . A 12 LYS N . 30143 1 132 . 1 1 13 13 TYR H H 1 7.340 0.001 . 1 . . . A 13 TYR H . 30143 1 133 . 1 1 13 13 TYR HA H 1 4.952 0.007 . 1 . . . A 13 TYR HA . 30143 1 134 . 1 1 13 13 TYR HB2 H 1 2.661 0.005 . 2 . . . A 13 TYR HB2 . 30143 1 135 . 1 1 13 13 TYR HB3 H 1 3.006 0.010 . 2 . . . A 13 TYR HB3 . 30143 1 136 . 1 1 13 13 TYR HD1 H 1 7.270 0.001 . 3 . . . A 13 TYR HD1 . 30143 1 137 . 1 1 13 13 TYR HD2 H 1 7.270 0.001 . 3 . . . A 13 TYR HD2 . 30143 1 138 . 1 1 13 13 TYR HE1 H 1 6.864 0.003 . 3 . . . A 13 TYR HE1 . 30143 1 139 . 1 1 13 13 TYR HE2 H 1 6.864 0.003 . 3 . . . A 13 TYR HE2 . 30143 1 140 . 1 1 13 13 TYR CA C 13 56.491 0.000 . 1 . . . A 13 TYR CA . 30143 1 141 . 1 1 13 13 TYR CB C 13 40.658 0.009 . 1 . . . A 13 TYR CB . 30143 1 142 . 1 1 13 13 TYR N N 15 114.131 0.000 . 1 . . . A 13 TYR N . 30143 1 143 . 1 1 14 14 THR H H 1 8.459 0.002 . 1 . . . A 14 THR H . 30143 1 144 . 1 1 14 14 THR HA H 1 4.293 0.006 . 1 . . . A 14 THR HA . 30143 1 145 . 1 1 14 14 THR HB H 1 4.298 0.004 . 1 . . . A 14 THR HB . 30143 1 146 . 1 1 14 14 THR HG21 H 1 1.257 0.002 . 1 . . . A 14 THR HG21 . 30143 1 147 . 1 1 14 14 THR HG22 H 1 1.257 0.002 . 1 . . . A 14 THR HG22 . 30143 1 148 . 1 1 14 14 THR HG23 H 1 1.257 0.002 . 1 . . . A 14 THR HG23 . 30143 1 149 . 1 1 14 14 THR CA C 13 62.394 0.000 . 1 . . . A 14 THR CA . 30143 1 150 . 1 1 14 14 THR CB C 13 69.156 0.000 . 1 . . . A 14 THR CB . 30143 1 151 . 1 1 14 14 THR CG2 C 13 21.796 0.000 . 1 . . . A 14 THR CG2 . 30143 1 152 . 1 1 14 14 THR N N 15 114.169 0.000 . 1 . . . A 14 THR N . 30143 1 153 . 1 1 15 15 ASP H H 1 7.947 0.000 . 1 . . . A 15 ASP H . 30143 1 154 . 1 1 15 15 ASP HA H 1 4.915 0.003 . 1 . . . A 15 ASP HA . 30143 1 155 . 1 1 15 15 ASP HB2 H 1 2.676 0.004 . 2 . . . A 15 ASP HB2 . 30143 1 156 . 1 1 15 15 ASP HB3 H 1 2.861 0.003 . 2 . . . A 15 ASP HB3 . 30143 1 157 . 1 1 15 15 ASP CA C 13 51.532 0.000 . 1 . . . A 15 ASP CA . 30143 1 158 . 1 1 15 15 ASP CB C 13 41.932 0.060 . 1 . . . A 15 ASP CB . 30143 1 159 . 1 1 15 15 ASP N N 15 124.420 0.000 . 1 . . . A 15 ASP N . 30143 1 160 . 1 1 16 16 PRO HA H 1 4.107 0.005 . 1 . . . A 16 PRO HA . 30143 1 161 . 1 1 16 16 PRO HB2 H 1 2.421 0.002 . 1 . . . A 16 PRO HB2 . 30143 1 162 . 1 1 16 16 PRO HB3 H 1 2.421 0.002 . 1 . . . A 16 PRO HB3 . 30143 1 163 . 1 1 16 16 PRO HG2 H 1 2.086 0.000 . 1 . . . A 16 PRO HG2 . 30143 1 164 . 1 1 16 16 PRO HG3 H 1 2.085 0.001 . 1 . . . A 16 PRO HG3 . 30143 1 165 . 1 1 16 16 PRO HD2 H 1 3.916 0.004 . 2 . . . A 16 PRO HD2 . 30143 1 166 . 1 1 16 16 PRO HD3 H 1 4.229 0.008 . 2 . . . A 16 PRO HD3 . 30143 1 167 . 1 1 16 16 PRO CA C 13 65.645 0.000 . 1 . . . A 16 PRO CA . 30143 1 168 . 1 1 16 16 PRO CD C 13 51.441 0.002 . 1 . . . A 16 PRO CD . 30143 1 169 . 1 1 17 17 LYS H H 1 8.042 0.002 . 1 . . . A 17 LYS H . 30143 1 170 . 1 1 17 17 LYS HA H 1 4.103 0.001 . 1 . . . A 17 LYS HA . 30143 1 171 . 1 1 17 17 LYS HB2 H 1 1.852 0.002 . 2 . . . A 17 LYS HB2 . 30143 1 172 . 1 1 17 17 LYS HB3 H 1 1.922 0.002 . 2 . . . A 17 LYS HB3 . 30143 1 173 . 1 1 17 17 LYS HG2 H 1 1.369 0.001 . 2 . . . A 17 LYS HG2 . 30143 1 174 . 1 1 17 17 LYS HG3 H 1 1.510 0.000 . 2 . . . A 17 LYS HG3 . 30143 1 175 . 1 1 17 17 LYS HD2 H 1 1.702 0.000 . 1 . . . A 17 LYS HD2 . 30143 1 176 . 1 1 17 17 LYS HD3 H 1 1.702 0.000 . 1 . . . A 17 LYS HD3 . 30143 1 177 . 1 1 17 17 LYS HE2 H 1 2.991 0.000 . 1 . . . A 17 LYS HE2 . 30143 1 178 . 1 1 17 17 LYS HE3 H 1 2.991 0.000 . 1 . . . A 17 LYS HE3 . 30143 1 179 . 1 1 17 17 LYS N N 15 118.540 0.000 . 1 . . . A 17 LYS N . 30143 1 180 . 1 1 18 18 LYS H H 1 7.857 0.001 . 1 . . . A 18 LYS H . 30143 1 181 . 1 1 18 18 LYS HA H 1 3.829 0.006 . 1 . . . A 18 LYS HA . 30143 1 182 . 1 1 18 18 LYS HB2 H 1 1.126 0.007 . 2 . . . A 18 LYS HB2 . 30143 1 183 . 1 1 18 18 LYS HB3 H 1 1.634 0.018 . 2 . . . A 18 LYS HB3 . 30143 1 184 . 1 1 18 18 LYS HG2 H 1 1.218 0.005 . 2 . . . A 18 LYS HG2 . 30143 1 185 . 1 1 18 18 LYS HG3 H 1 1.399 0.010 . 2 . . . A 18 LYS HG3 . 30143 1 186 . 1 1 18 18 LYS HD2 H 1 1.613 0.014 . 1 . . . A 18 LYS HD2 . 30143 1 187 . 1 1 18 18 LYS HD3 H 1 1.613 0.014 . 1 . . . A 18 LYS HD3 . 30143 1 188 . 1 1 18 18 LYS HE2 H 1 2.904 0.003 . 1 . . . A 18 LYS HE2 . 30143 1 189 . 1 1 18 18 LYS HE3 H 1 2.904 0.003 . 1 . . . A 18 LYS HE3 . 30143 1 190 . 1 1 18 18 LYS CA C 13 58.647 0.000 . 1 . . . A 18 LYS CA . 30143 1 191 . 1 1 18 18 LYS CB C 13 32.119 0.004 . 1 . . . A 18 LYS CB . 30143 1 192 . 1 1 18 18 LYS CG C 13 25.557 0.054 . 1 . . . A 18 LYS CG . 30143 1 193 . 1 1 18 18 LYS CD C 13 28.816 0.000 . 1 . . . A 18 LYS CD . 30143 1 194 . 1 1 18 18 LYS N N 15 120.077 0.000 . 1 . . . A 18 LYS N . 30143 1 195 . 1 1 19 19 ARG H H 1 8.494 0.001 . 1 . . . A 19 ARG H . 30143 1 196 . 1 1 19 19 ARG HA H 1 3.749 0.003 . 1 . . . A 19 ARG HA . 30143 1 197 . 1 1 19 19 ARG HB2 H 1 1.841 0.000 . 2 . . . A 19 ARG HB2 . 30143 1 198 . 1 1 19 19 ARG HB3 H 1 2.036 0.004 . 2 . . . A 19 ARG HB3 . 30143 1 199 . 1 1 19 19 ARG HG2 H 1 1.660 0.013 . 2 . . . A 19 ARG HG2 . 30143 1 200 . 1 1 19 19 ARG HG3 H 1 1.650 0.008 . 2 . . . A 19 ARG HG3 . 30143 1 201 . 1 1 19 19 ARG HD2 H 1 3.195 0.010 . 2 . . . A 19 ARG HD2 . 30143 1 202 . 1 1 19 19 ARG HD3 H 1 3.326 0.007 . 2 . . . A 19 ARG HD3 . 30143 1 203 . 1 1 19 19 ARG HE H 1 7.312 0.001 . 1 . . . A 19 ARG HE . 30143 1 204 . 1 1 19 19 ARG CA C 13 60.927 0.000 . 1 . . . A 19 ARG CA . 30143 1 205 . 1 1 19 19 ARG CB C 13 31.138 0.007 . 1 . . . A 19 ARG CB . 30143 1 206 . 1 1 19 19 ARG CG C 13 27.370 0.000 . 1 . . . A 19 ARG CG . 30143 1 207 . 1 1 19 19 ARG CD C 13 44.069 0.003 . 1 . . . A 19 ARG CD . 30143 1 208 . 1 1 19 19 ARG N N 15 119.503 0.000 . 1 . . . A 19 ARG N . 30143 1 209 . 1 1 20 20 GLU H H 1 7.962 0.004 . 1 . . . A 20 GLU H . 30143 1 210 . 1 1 20 20 GLU HA H 1 4.052 0.000 . 1 . . . A 20 GLU HA . 30143 1 211 . 1 1 20 20 GLU HB2 H 1 2.174 0.009 . 1 . . . A 20 GLU HB2 . 30143 1 212 . 1 1 20 20 GLU HB3 H 1 2.174 0.009 . 1 . . . A 20 GLU HB3 . 30143 1 213 . 1 1 20 20 GLU HG2 H 1 2.482 0.010 . 1 . . . A 20 GLU HG2 . 30143 1 214 . 1 1 20 20 GLU HG3 H 1 2.482 0.010 . 1 . . . A 20 GLU HG3 . 30143 1 215 . 1 1 20 20 GLU N N 15 118.398 0.000 . 1 . . . A 20 GLU N . 30143 1 216 . 1 1 21 21 GLU H H 1 7.923 0.002 . 1 . . . A 21 GLU H . 30143 1 217 . 1 1 21 21 GLU HA H 1 3.952 0.004 . 1 . . . A 21 GLU HA . 30143 1 218 . 1 1 21 21 GLU HB2 H 1 1.959 0.005 . 2 . . . A 21 GLU HB2 . 30143 1 219 . 1 1 21 21 GLU HB3 H 1 2.049 0.001 . 2 . . . A 21 GLU HB3 . 30143 1 220 . 1 1 21 21 GLU HG2 H 1 2.338 0.003 . 2 . . . A 21 GLU HG2 . 30143 1 221 . 1 1 21 21 GLU HG3 H 1 2.437 0.002 . 2 . . . A 21 GLU HG3 . 30143 1 222 . 1 1 21 21 GLU CA C 13 58.737 0.000 . 1 . . . A 21 GLU CA . 30143 1 223 . 1 1 21 21 GLU CB C 13 27.759 0.000 . 1 . . . A 21 GLU CB . 30143 1 224 . 1 1 21 21 GLU N N 15 119.828 0.000 . 1 . . . A 21 GLU N . 30143 1 225 . 1 1 22 22 CYS H H 1 7.815 0.003 . 1 . . . A 22 CYS H . 30143 1 226 . 1 1 22 22 CYS HA H 1 4.176 0.005 . 1 . . . A 22 CYS HA . 30143 1 227 . 1 1 22 22 CYS HB2 H 1 2.897 0.015 . 2 . . . A 22 CYS HB2 . 30143 1 228 . 1 1 22 22 CYS HB3 H 1 3.526 0.010 . 2 . . . A 22 CYS HB3 . 30143 1 229 . 1 1 22 22 CYS CA C 13 59.356 0.000 . 1 . . . A 22 CYS CA . 30143 1 230 . 1 1 22 22 CYS CB C 13 34.531 0.015 . 1 . . . A 22 CYS CB . 30143 1 231 . 1 1 22 22 CYS N N 15 118.067 0.000 . 1 . . . A 22 CYS N . 30143 1 232 . 1 1 23 23 LYS H H 1 8.344 0.001 . 1 . . . A 23 LYS H . 30143 1 233 . 1 1 23 23 LYS HA H 1 3.790 0.005 . 1 . . . A 23 LYS HA . 30143 1 234 . 1 1 23 23 LYS HB2 H 1 1.840 0.002 . 1 . . . A 23 LYS HB2 . 30143 1 235 . 1 1 23 23 LYS HB3 H 1 1.840 0.002 . 1 . . . A 23 LYS HB3 . 30143 1 236 . 1 1 23 23 LYS HG2 H 1 1.310 0.006 . 1 . . . A 23 LYS HG2 . 30143 1 237 . 1 1 23 23 LYS HG3 H 1 1.310 0.006 . 1 . . . A 23 LYS HG3 . 30143 1 238 . 1 1 23 23 LYS HD2 H 1 1.662 0.000 . 1 . . . A 23 LYS HD2 . 30143 1 239 . 1 1 23 23 LYS HD3 H 1 1.662 0.000 . 1 . . . A 23 LYS HD3 . 30143 1 240 . 1 1 23 23 LYS HE2 H 1 2.757 0.002 . 1 . . . A 23 LYS HE2 . 30143 1 241 . 1 1 23 23 LYS HE3 H 1 2.757 0.002 . 1 . . . A 23 LYS HE3 . 30143 1 242 . 1 1 23 23 LYS CA C 13 60.606 0.000 . 1 . . . A 23 LYS CA . 30143 1 243 . 1 1 23 23 LYS CG C 13 26.966 0.000 . 1 . . . A 23 LYS CG . 30143 1 244 . 1 1 23 23 LYS N N 15 120.121 0.000 . 1 . . . A 23 LYS N . 30143 1 245 . 1 1 24 24 ARG H H 1 7.986 0.003 . 1 . . . A 24 ARG H . 30143 1 246 . 1 1 24 24 ARG HA H 1 4.088 0.001 . 1 . . . A 24 ARG HA . 30143 1 247 . 1 1 24 24 ARG HB2 H 1 1.924 0.003 . 1 . . . A 24 ARG HB2 . 30143 1 248 . 1 1 24 24 ARG HB3 H 1 1.924 0.003 . 1 . . . A 24 ARG HB3 . 30143 1 249 . 1 1 24 24 ARG HG2 H 1 1.700 0.002 . 2 . . . A 24 ARG HG2 . 30143 1 250 . 1 1 24 24 ARG HG3 H 1 1.826 0.000 . 2 . . . A 24 ARG HG3 . 30143 1 251 . 1 1 24 24 ARG HD2 H 1 3.212 0.002 . 1 . . . A 24 ARG HD2 . 30143 1 252 . 1 1 24 24 ARG HD3 H 1 3.212 0.002 . 1 . . . A 24 ARG HD3 . 30143 1 253 . 1 1 24 24 ARG HE H 1 7.395 0.001 . 1 . . . A 24 ARG HE . 30143 1 254 . 1 1 24 24 ARG CD C 13 43.327 0.000 . 1 . . . A 24 ARG CD . 30143 1 255 . 1 1 24 24 ARG N N 15 117.950 0.000 . 1 . . . A 24 ARG N . 30143 1 256 . 1 1 25 25 LYS H H 1 7.258 0.003 . 1 . . . A 25 LYS H . 30143 1 257 . 1 1 25 25 LYS HA H 1 4.259 0.004 . 1 . . . A 25 LYS HA . 30143 1 258 . 1 1 25 25 LYS HB2 H 1 1.791 0.009 . 2 . . . A 25 LYS HB2 . 30143 1 259 . 1 1 25 25 LYS HB3 H 1 1.980 0.012 . 2 . . . A 25 LYS HB3 . 30143 1 260 . 1 1 25 25 LYS HG2 H 1 1.453 0.003 . 2 . . . A 25 LYS HG2 . 30143 1 261 . 1 1 25 25 LYS HG3 H 1 1.572 0.000 . 2 . . . A 25 LYS HG3 . 30143 1 262 . 1 1 25 25 LYS HD2 H 1 1.668 0.000 . 1 . . . A 25 LYS HD2 . 30143 1 263 . 1 1 25 25 LYS HD3 H 1 1.668 0.000 . 1 . . . A 25 LYS HD3 . 30143 1 264 . 1 1 25 25 LYS HE2 H 1 2.977 0.000 . 1 . . . A 25 LYS HE2 . 30143 1 265 . 1 1 25 25 LYS HE3 H 1 2.977 0.000 . 1 . . . A 25 LYS HE3 . 30143 1 266 . 1 1 25 25 LYS CA C 13 56.154 0.000 . 1 . . . A 25 LYS CA . 30143 1 267 . 1 1 25 25 LYS CB C 13 33.202 0.006 . 1 . . . A 25 LYS CB . 30143 1 268 . 1 1 25 25 LYS N N 15 115.863 0.000 . 1 . . . A 25 LYS N . 30143 1 269 . 1 1 26 26 ALA H H 1 7.372 0.002 . 1 . . . A 26 ALA H . 30143 1 270 . 1 1 26 26 ALA HA H 1 4.323 0.001 . 1 . . . A 26 ALA HA . 30143 1 271 . 1 1 26 26 ALA HB1 H 1 1.385 0.006 . 1 . . . A 26 ALA HB1 . 30143 1 272 . 1 1 26 26 ALA HB2 H 1 1.385 0.006 . 1 . . . A 26 ALA HB2 . 30143 1 273 . 1 1 26 26 ALA HB3 H 1 1.385 0.006 . 1 . . . A 26 ALA HB3 . 30143 1 274 . 1 1 26 26 ALA CA C 13 51.857 0.000 . 1 . . . A 26 ALA CA . 30143 1 275 . 1 1 26 26 ALA CB C 13 19.865 0.000 . 1 . . . A 26 ALA CB . 30143 1 276 . 1 1 26 26 ALA N N 15 122.585 0.000 . 1 . . . A 26 ALA N . 30143 1 stop_ save_