data_30145 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30145 _Entry.Title ; NMR Solution Structure of Designed Peptide NC_cHHH_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. . . 30145 2 D. Craik D. J. . . 30145 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 30145 'designed peptide' . 30145 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30145 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 60 30145 '15N chemical shifts' 22 30145 '1H chemical shifts' 142 30145 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' 30145 1 . . 2016-09-16 2016-07-19 original author 'original release' 30145 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' 30145 BMRB 30140 'Designed Peptide NC_EHE_D1' 30145 BMRB 30141 'Designed Peptide NC_EEH_D2' 30145 BMRB 30142 'Designed Peptide NC_EEH_D1' 30145 BMRB 30143 'Designed Peptide NC_cHH_D1' 30145 BMRB 30144 'Designed Peptide NC_cHh_DL_D1' 30145 BMRB 30146 'Designed Peptide NC_cEE_D1' 30145 PDB 5KX1 'BMRB Entry Tracking System' 30145 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30145 _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. . . . 30145 1 2 V. Mulligan V. K. . . 30145 1 3 C. Bahl C. D. . . 30145 1 4 J. Gilmore J. M. . . 30145 1 5 P. Harvey P. J. . . 30145 1 6 O. Cheneval O. . . . 30145 1 7 G. Buchko G. W. . . 30145 1 8 S. Pulavarti S. V. . . 30145 1 9 Q. Kaas Q. . . . 30145 1 10 A. Eletsky A. . . . 30145 1 11 P. Huang P. S. . . 30145 1 12 W. Johnsen W. A. . . 30145 1 13 P. Greisen P. J. . . 30145 1 14 G. Rocklin G. J. . . 30145 1 15 Y. Song Y. . . . 30145 1 16 T. Linsky T. W. . . 30145 1 17 A. Watkins A. . . . 30145 1 18 S. Rettie S. A. . . 30145 1 19 X. Xu X. . . . 30145 1 20 L. Carter L. P. . . 30145 1 21 R. Bonneau R. . . . 30145 1 22 J. Olson J. M. . . 30145 1 23 E. Coutsias E. . . . 30145 1 24 C. Correnti C. E. . . 30145 1 25 T. Szyperski T. . . . 30145 1 26 D. Craik D. J. . . 30145 1 27 D. Baker D. . . . 30145 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30145 _Assembly.ID 1 _Assembly.Name 'Designed peptide NC_cHHH_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 . . . . . . 30145 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30145 _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 ; NPEDCRQDPEANKSPEECKK LK ; _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 22 _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 2563.837 _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 . ASN . 30145 1 2 . PRO . 30145 1 3 . GLU . 30145 1 4 . ASP . 30145 1 5 . CYS . 30145 1 6 . ARG . 30145 1 7 . GLN . 30145 1 8 . ASP . 30145 1 9 . PRO . 30145 1 10 . GLU . 30145 1 11 . ALA . 30145 1 12 . ASN . 30145 1 13 . LYS . 30145 1 14 . SER . 30145 1 15 . PRO . 30145 1 16 . GLU . 30145 1 17 . GLU . 30145 1 18 . CYS . 30145 1 19 . LYS . 30145 1 20 . LYS . 30145 1 21 . LEU . 30145 1 22 . LYS . 30145 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 . ASN 1 1 30145 1 . PRO 2 2 30145 1 . GLU 3 3 30145 1 . ASP 4 4 30145 1 . CYS 5 5 30145 1 . ARG 6 6 30145 1 . GLN 7 7 30145 1 . ASP 8 8 30145 1 . PRO 9 9 30145 1 . GLU 10 10 30145 1 . ALA 11 11 30145 1 . ASN 12 12 30145 1 . LYS 13 13 30145 1 . SER 14 14 30145 1 . PRO 15 15 30145 1 . GLU 16 16 30145 1 . GLU 17 17 30145 1 . CYS 18 18 30145 1 . LYS 19 19 30145 1 . LYS 20 20 30145 1 . LEU 21 21 30145 1 . LYS 22 22 30145 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 30145 _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' . . . . . . . . . . . . . . . . . . . . 30145 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 30145 _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' . . . . . . . . . . . . . . . . 30145 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30145 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL design peptide NC_cHHH_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_cHHH_D1' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30145 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30145 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL design peptide NC_cHHH_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_cHHH_D1' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30145 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 30145 _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 30145 1 pressure 1 . atm 30145 1 temperature 283 .1 K 30145 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30145 _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' . . 30145 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30145 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30145 _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' . . 30145 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30145 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30145 _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 . . 30145 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30145 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30145 _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' . . 30145 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30145 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 30145 _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 30145 _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 . . . 30145 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 30145 _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 . . . . . . . . . . . . . . . . 30145 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30145 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30145 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30145 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30145 1 6 '2D ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30145 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 30145 _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 . . . . . 30145 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30145 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30145 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 30145 _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' . . . 30145 1 2 '2D 1H-1H NOESY' . . . 30145 1 3 '2D 1H-1H NOESY' . . . 30145 1 4 '2D 1H-15N HSQC' . . . 30145 1 5 '2D 1H-13C HSQC' . . . 30145 1 6 '2D ECOSY' . . . 30145 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 ASN H H 1 8.128 0.002 . 1 . . . A 1 ASN H . 30145 1 2 . 1 1 1 1 ASN HA H 1 5.075 0.009 . 1 . . . A 1 ASN HA . 30145 1 3 . 1 1 1 1 ASN HB2 H 1 2.716 0.009 . 2 . . . A 1 ASN HB2 . 30145 1 4 . 1 1 1 1 ASN HB3 H 1 2.944 0.006 . 2 . . . A 1 ASN HB3 . 30145 1 5 . 1 1 1 1 ASN HD21 H 1 7.719 0.002 . 1 . . . A 1 ASN HD21 . 30145 1 6 . 1 1 1 1 ASN HD22 H 1 7.001 0.002 . 1 . . . A 1 ASN HD22 . 30145 1 7 . 1 1 1 1 ASN CA C 13 50.717 0.000 . 1 . . . A 1 ASN CA . 30145 1 8 . 1 1 1 1 ASN CB C 13 38.957 0.024 . 1 . . . A 1 ASN CB . 30145 1 9 . 1 1 1 1 ASN N N 15 114.976 0.000 . 1 . . . A 1 ASN N . 30145 1 10 . 1 1 1 1 ASN ND2 N 15 112.847 0.013 . 1 . . . A 1 ASN ND2 . 30145 1 11 . 1 1 2 2 PRO HA H 1 4.390 0.007 . 1 . . . A 2 PRO HA . 30145 1 12 . 1 1 2 2 PRO HB2 H 1 1.976 0.011 . 2 . . . A 2 PRO HB2 . 30145 1 13 . 1 1 2 2 PRO HB3 H 1 2.356 0.005 . 2 . . . A 2 PRO HB3 . 30145 1 14 . 1 1 2 2 PRO HG2 H 1 2.068 0.002 . 1 . . . A 2 PRO HG2 . 30145 1 15 . 1 1 2 2 PRO HG3 H 1 2.068 0.002 . 1 . . . A 2 PRO HG3 . 30145 1 16 . 1 1 2 2 PRO HD2 H 1 3.802 0.004 . 1 . . . A 2 PRO HD2 . 30145 1 17 . 1 1 2 2 PRO HD3 H 1 3.802 0.004 . 1 . . . A 2 PRO HD3 . 30145 1 18 . 1 1 2 2 PRO CA C 13 64.799 0.000 . 1 . . . A 2 PRO CA . 30145 1 19 . 1 1 2 2 PRO CB C 13 32.230 0.051 . 1 . . . A 2 PRO CB . 30145 1 20 . 1 1 2 2 PRO CG C 13 27.598 0.000 . 1 . . . A 2 PRO CG . 30145 1 21 . 1 1 2 2 PRO CD C 13 51.189 0.000 . 1 . . . A 2 PRO CD . 30145 1 22 . 1 1 3 3 GLU H H 1 8.444 0.001 . 1 . . . A 3 GLU H . 30145 1 23 . 1 1 3 3 GLU HA H 1 4.160 0.007 . 1 . . . A 3 GLU HA . 30145 1 24 . 1 1 3 3 GLU HB2 H 1 2.058 0.008 . 1 . . . A 3 GLU HB2 . 30145 1 25 . 1 1 3 3 GLU HB3 H 1 2.058 0.008 . 1 . . . A 3 GLU HB3 . 30145 1 26 . 1 1 3 3 GLU HG2 H 1 2.461 0.008 . 1 . . . A 3 GLU HG2 . 30145 1 27 . 1 1 3 3 GLU HG3 H 1 2.461 0.008 . 1 . . . A 3 GLU HG3 . 30145 1 28 . 1 1 3 3 GLU CA C 13 57.981 0.017 . 1 . . . A 3 GLU CA . 30145 1 29 . 1 1 3 3 GLU CB C 13 28.404 0.000 . 1 . . . A 3 GLU CB . 30145 1 30 . 1 1 3 3 GLU CG C 13 33.909 0.048 . 1 . . . A 3 GLU CG . 30145 1 31 . 1 1 3 3 GLU N N 15 117.540 0.000 . 1 . . . A 3 GLU N . 30145 1 32 . 1 1 4 4 ASP H H 1 8.234 0.005 . 1 . . . A 4 ASP H . 30145 1 33 . 1 1 4 4 ASP HA H 1 4.609 0.012 . 1 . . . A 4 ASP HA . 30145 1 34 . 1 1 4 4 ASP HB2 H 1 2.851 0.014 . 2 . . . A 4 ASP HB2 . 30145 1 35 . 1 1 4 4 ASP HB3 H 1 2.904 0.024 . 2 . . . A 4 ASP HB3 . 30145 1 36 . 1 1 4 4 ASP CA C 13 54.866 0.112 . 1 . . . A 4 ASP CA . 30145 1 37 . 1 1 4 4 ASP CB C 13 39.056 0.161 . 1 . . . A 4 ASP CB . 30145 1 38 . 1 1 4 4 ASP N N 15 118.778 0.000 . 1 . . . A 4 ASP N . 30145 1 39 . 1 1 5 5 CYS H H 1 7.792 0.004 . 1 . . . A 5 CYS H . 30145 1 40 . 1 1 5 5 CYS HA H 1 4.296 0.010 . 1 . . . A 5 CYS HA . 30145 1 41 . 1 1 5 5 CYS HB2 H 1 3.221 0.003 . 1 . . . A 5 CYS HB2 . 30145 1 42 . 1 1 5 5 CYS HB3 H 1 3.221 0.005 . 1 . . . A 5 CYS HB3 . 30145 1 43 . 1 1 5 5 CYS CA C 13 56.734 0.088 . 1 . . . A 5 CYS CA . 30145 1 44 . 1 1 5 5 CYS CB C 13 40.390 0.004 . 1 . . . A 5 CYS CB . 30145 1 45 . 1 1 5 5 CYS N N 15 118.132 0.000 . 1 . . . A 5 CYS N . 30145 1 46 . 1 1 6 6 ARG H H 1 8.068 0.004 . 1 . . . A 6 ARG H . 30145 1 47 . 1 1 6 6 ARG HA H 1 4.211 0.005 . 1 . . . A 6 ARG HA . 30145 1 48 . 1 1 6 6 ARG HB2 H 1 1.851 0.004 . 2 . . . A 6 ARG HB2 . 30145 1 49 . 1 1 6 6 ARG HB3 H 1 1.884 0.011 . 2 . . . A 6 ARG HB3 . 30145 1 50 . 1 1 6 6 ARG HG2 H 1 1.657 0.012 . 2 . . . A 6 ARG HG2 . 30145 1 51 . 1 1 6 6 ARG HG3 H 1 1.669 0.008 . 2 . . . A 6 ARG HG3 . 30145 1 52 . 1 1 6 6 ARG HD2 H 1 3.222 0.002 . 1 . . . A 6 ARG HD2 . 30145 1 53 . 1 1 6 6 ARG HD3 H 1 3.222 0.002 . 1 . . . A 6 ARG HD3 . 30145 1 54 . 1 1 6 6 ARG HE H 1 7.356 0.001 . 1 . . . A 6 ARG HE . 30145 1 55 . 1 1 6 6 ARG CA C 13 57.478 0.025 . 1 . . . A 6 ARG CA . 30145 1 56 . 1 1 6 6 ARG CB C 13 30.427 0.078 . 1 . . . A 6 ARG CB . 30145 1 57 . 1 1 6 6 ARG CG C 13 27.389 0.086 . 1 . . . A 6 ARG CG . 30145 1 58 . 1 1 6 6 ARG CD C 13 43.327 0.051 . 1 . . . A 6 ARG CD . 30145 1 59 . 1 1 6 6 ARG N N 15 119.393 0.000 . 1 . . . A 6 ARG N . 30145 1 60 . 1 1 7 7 GLN H H 1 7.948 0.005 . 1 . . . A 7 GLN H . 30145 1 61 . 1 1 7 7 GLN HA H 1 4.312 0.007 . 1 . . . A 7 GLN HA . 30145 1 62 . 1 1 7 7 GLN HB2 H 1 2.010 0.009 . 2 . . . A 7 GLN HB2 . 30145 1 63 . 1 1 7 7 GLN HB3 H 1 2.173 0.009 . 2 . . . A 7 GLN HB3 . 30145 1 64 . 1 1 7 7 GLN HG2 H 1 2.389 0.005 . 2 . . . A 7 GLN HG2 . 30145 1 65 . 1 1 7 7 GLN HG3 H 1 2.392 0.006 . 2 . . . A 7 GLN HG3 . 30145 1 66 . 1 1 7 7 GLN HE21 H 1 7.574 0.002 . 1 . . . A 7 GLN HE21 . 30145 1 67 . 1 1 7 7 GLN HE22 H 1 6.908 0.004 . 1 . . . A 7 GLN HE22 . 30145 1 68 . 1 1 7 7 GLN CA C 13 57.553 0.000 . 1 . . . A 7 GLN CA . 30145 1 69 . 1 1 7 7 GLN CB C 13 29.317 0.037 . 1 . . . A 7 GLN CB . 30145 1 70 . 1 1 7 7 GLN CG C 13 33.931 0.086 . 1 . . . A 7 GLN CG . 30145 1 71 . 1 1 7 7 GLN N N 15 117.544 0.000 . 1 . . . A 7 GLN N . 30145 1 72 . 1 1 7 7 GLN NE2 N 15 111.988 0.001 . 1 . . . A 7 GLN NE2 . 30145 1 73 . 1 1 8 8 ASP H H 1 7.929 0.005 . 1 . . . A 8 ASP H . 30145 1 74 . 1 1 8 8 ASP HA H 1 5.032 0.010 . 1 . . . A 8 ASP HA . 30145 1 75 . 1 1 8 8 ASP HB2 H 1 2.753 0.018 . 2 . . . A 8 ASP HB2 . 30145 1 76 . 1 1 8 8 ASP HB3 H 1 2.978 0.014 . 2 . . . A 8 ASP HB3 . 30145 1 77 . 1 1 8 8 ASP CA C 13 51.185 0.000 . 1 . . . A 8 ASP CA . 30145 1 78 . 1 1 8 8 ASP CB C 13 39.940 0.185 . 1 . . . A 8 ASP CB . 30145 1 79 . 1 1 8 8 ASP N N 15 120.043 0.000 . 1 . . . A 8 ASP N . 30145 1 80 . 1 1 9 9 PRO HA H 1 4.399 0.003 . 1 . . . A 9 PRO HA . 30145 1 81 . 1 1 9 9 PRO HB2 H 1 2.362 0.003 . 1 . . . A 9 PRO HB2 . 30145 1 82 . 1 1 9 9 PRO HB3 H 1 2.362 0.003 . 1 . . . A 9 PRO HB3 . 30145 1 83 . 1 1 9 9 PRO HG2 H 1 2.063 0.000 . 1 . . . A 9 PRO HG2 . 30145 1 84 . 1 1 9 9 PRO HG3 H 1 2.063 0.000 . 1 . . . A 9 PRO HG3 . 30145 1 85 . 1 1 9 9 PRO HD2 H 1 3.862 0.003 . 1 . . . A 9 PRO HD2 . 30145 1 86 . 1 1 9 9 PRO HD3 H 1 3.862 0.003 . 1 . . . A 9 PRO HD3 . 30145 1 87 . 1 1 9 9 PRO CA C 13 64.814 0.000 . 1 . . . A 9 PRO CA . 30145 1 88 . 1 1 9 9 PRO CB C 13 32.317 0.000 . 1 . . . A 9 PRO CB . 30145 1 89 . 1 1 9 9 PRO CG C 13 27.552 0.000 . 1 . . . A 9 PRO CG . 30145 1 90 . 1 1 9 9 PRO CD C 13 50.998 0.000 . 1 . . . A 9 PRO CD . 30145 1 91 . 1 1 10 10 GLU H H 1 8.290 0.004 . 1 . . . A 10 GLU H . 30145 1 92 . 1 1 10 10 GLU HA H 1 4.303 0.006 . 1 . . . A 10 GLU HA . 30145 1 93 . 1 1 10 10 GLU HB2 H 1 2.033 0.009 . 2 . . . A 10 GLU HB2 . 30145 1 94 . 1 1 10 10 GLU HB3 H 1 2.164 0.010 . 2 . . . A 10 GLU HB3 . 30145 1 95 . 1 1 10 10 GLU HG2 H 1 2.467 0.014 . 1 . . . A 10 GLU HG2 . 30145 1 96 . 1 1 10 10 GLU HG3 H 1 2.467 0.014 . 1 . . . A 10 GLU HG3 . 30145 1 97 . 1 1 10 10 GLU CA C 13 56.022 0.105 . 1 . . . A 10 GLU CA . 30145 1 98 . 1 1 10 10 GLU CB C 13 28.504 0.028 . 1 . . . A 10 GLU CB . 30145 1 99 . 1 1 10 10 GLU CG C 13 33.772 0.088 . 1 . . . A 10 GLU CG . 30145 1 100 . 1 1 10 10 GLU N N 15 116.806 0.000 . 1 . . . A 10 GLU N . 30145 1 101 . 1 1 11 11 ALA H H 1 7.913 0.003 . 1 . . . A 11 ALA H . 30145 1 102 . 1 1 11 11 ALA HA H 1 4.229 0.008 . 1 . . . A 11 ALA HA . 30145 1 103 . 1 1 11 11 ALA HB1 H 1 1.441 0.002 . 1 . . . A 11 ALA HB1 . 30145 1 104 . 1 1 11 11 ALA HB2 H 1 1.441 0.002 . 1 . . . A 11 ALA HB2 . 30145 1 105 . 1 1 11 11 ALA HB3 H 1 1.441 0.002 . 1 . . . A 11 ALA HB3 . 30145 1 106 . 1 1 11 11 ALA CA C 13 53.253 0.010 . 1 . . . A 11 ALA CA . 30145 1 107 . 1 1 11 11 ALA CB C 13 19.227 0.060 . 1 . . . A 11 ALA CB . 30145 1 108 . 1 1 11 11 ALA N N 15 122.566 0.000 . 1 . . . A 11 ALA N . 30145 1 109 . 1 1 12 12 ASN H H 1 8.266 0.003 . 1 . . . A 12 ASN H . 30145 1 110 . 1 1 12 12 ASN HA H 1 4.546 0.006 . 1 . . . A 12 ASN HA . 30145 1 111 . 1 1 12 12 ASN HB2 H 1 2.836 0.003 . 1 . . . A 12 ASN HB2 . 30145 1 112 . 1 1 12 12 ASN HB3 H 1 2.836 0.003 . 1 . . . A 12 ASN HB3 . 30145 1 113 . 1 1 12 12 ASN HD21 H 1 7.604 0.004 . 1 . . . A 12 ASN HD21 . 30145 1 114 . 1 1 12 12 ASN HD22 H 1 6.916 0.001 . 1 . . . A 12 ASN HD22 . 30145 1 115 . 1 1 12 12 ASN CA C 13 53.905 0.072 . 1 . . . A 12 ASN CA . 30145 1 116 . 1 1 12 12 ASN CB C 13 38.506 0.080 . 1 . . . A 12 ASN CB . 30145 1 117 . 1 1 12 12 ASN N N 15 115.516 0.000 . 1 . . . A 12 ASN N . 30145 1 118 . 1 1 12 12 ASN ND2 N 15 112.353 0.011 . 1 . . . A 12 ASN ND2 . 30145 1 119 . 1 1 13 13 LYS H H 1 7.978 0.004 . 1 . . . A 13 LYS H . 30145 1 120 . 1 1 13 13 LYS HA H 1 4.383 0.005 . 1 . . . A 13 LYS HA . 30145 1 121 . 1 1 13 13 LYS HB2 H 1 1.796 0.005 . 2 . . . A 13 LYS HB2 . 30145 1 122 . 1 1 13 13 LYS HB3 H 1 1.853 0.010 . 2 . . . A 13 LYS HB3 . 30145 1 123 . 1 1 13 13 LYS HG2 H 1 1.433 0.008 . 2 . . . A 13 LYS HG2 . 30145 1 124 . 1 1 13 13 LYS HG3 H 1 1.428 0.009 . 2 . . . A 13 LYS HG3 . 30145 1 125 . 1 1 13 13 LYS HD2 H 1 1.665 0.000 . 1 . . . A 13 LYS HD2 . 30145 1 126 . 1 1 13 13 LYS HD3 H 1 1.661 0.003 . 1 . . . A 13 LYS HD3 . 30145 1 127 . 1 1 13 13 LYS CA C 13 56.342 0.030 . 1 . . . A 13 LYS CA . 30145 1 128 . 1 1 13 13 LYS CB C 13 33.425 0.059 . 1 . . . A 13 LYS CB . 30145 1 129 . 1 1 13 13 LYS CG C 13 25.122 0.119 . 1 . . . A 13 LYS CG . 30145 1 130 . 1 1 13 13 LYS N N 15 118.865 0.000 . 1 . . . A 13 LYS N . 30145 1 131 . 1 1 14 14 SER H H 1 8.189 0.001 . 1 . . . A 14 SER H . 30145 1 132 . 1 1 14 14 SER HA H 1 4.861 0.004 . 1 . . . A 14 SER HA . 30145 1 133 . 1 1 14 14 SER HB2 H 1 3.927 0.004 . 2 . . . A 14 SER HB2 . 30145 1 134 . 1 1 14 14 SER HB3 H 1 4.052 0.007 . 2 . . . A 14 SER HB3 . 30145 1 135 . 1 1 14 14 SER CA C 13 55.939 0.000 . 1 . . . A 14 SER CA . 30145 1 136 . 1 1 14 14 SER CB C 13 63.404 0.032 . 1 . . . A 14 SER CB . 30145 1 137 . 1 1 14 14 SER N N 15 116.555 0.000 . 1 . . . A 14 SER N . 30145 1 138 . 1 1 15 15 PRO HA H 1 4.359 0.006 . 1 . . . A 15 PRO HA . 30145 1 139 . 1 1 15 15 PRO HB2 H 1 2.359 0.001 . 1 . . . A 15 PRO HB2 . 30145 1 140 . 1 1 15 15 PRO HB3 H 1 2.359 0.001 . 1 . . . A 15 PRO HB3 . 30145 1 141 . 1 1 15 15 PRO HG2 H 1 2.005 0.000 . 2 . . . A 15 PRO HG2 . 30145 1 142 . 1 1 15 15 PRO HG3 H 1 2.134 0.000 . 2 . . . A 15 PRO HG3 . 30145 1 143 . 1 1 15 15 PRO HD2 H 1 3.863 0.002 . 1 . . . A 15 PRO HD2 . 30145 1 144 . 1 1 15 15 PRO HD3 H 1 3.863 0.002 . 1 . . . A 15 PRO HD3 . 30145 1 145 . 1 1 15 15 PRO CA C 13 65.154 0.000 . 1 . . . A 15 PRO CA . 30145 1 146 . 1 1 15 15 PRO CB C 13 32.312 0.000 . 1 . . . A 15 PRO CB . 30145 1 147 . 1 1 15 15 PRO CD C 13 51.014 0.000 . 1 . . . A 15 PRO CD . 30145 1 148 . 1 1 16 16 GLU H H 1 8.536 0.002 . 1 . . . A 16 GLU H . 30145 1 149 . 1 1 16 16 GLU HA H 1 4.107 0.007 . 1 . . . A 16 GLU HA . 30145 1 150 . 1 1 16 16 GLU HB2 H 1 2.045 0.004 . 1 . . . A 16 GLU HB2 . 30145 1 151 . 1 1 16 16 GLU HB3 H 1 2.045 0.004 . 1 . . . A 16 GLU HB3 . 30145 1 152 . 1 1 16 16 GLU HG2 H 1 2.429 0.008 . 1 . . . A 16 GLU HG2 . 30145 1 153 . 1 1 16 16 GLU HG3 H 1 2.429 0.008 . 1 . . . A 16 GLU HG3 . 30145 1 154 . 1 1 16 16 GLU CA C 13 58.288 0.167 . 1 . . . A 16 GLU CA . 30145 1 155 . 1 1 16 16 GLU CG C 13 34.458 0.000 . 1 . . . A 16 GLU CG . 30145 1 156 . 1 1 16 16 GLU N N 15 117.610 0.000 . 1 . . . A 16 GLU N . 30145 1 157 . 1 1 17 17 GLU H H 1 8.025 0.004 . 1 . . . A 17 GLU H . 30145 1 158 . 1 1 17 17 GLU HA H 1 4.133 0.004 . 1 . . . A 17 GLU HA . 30145 1 159 . 1 1 17 17 GLU HB2 H 1 2.167 0.008 . 1 . . . A 17 GLU HB2 . 30145 1 160 . 1 1 17 17 GLU HB3 H 1 2.167 0.008 . 1 . . . A 17 GLU HB3 . 30145 1 161 . 1 1 17 17 GLU HG2 H 1 2.443 0.004 . 1 . . . A 17 GLU HG2 . 30145 1 162 . 1 1 17 17 GLU HG3 H 1 2.443 0.004 . 1 . . . A 17 GLU HG3 . 30145 1 163 . 1 1 17 17 GLU CA C 13 58.345 0.000 . 1 . . . A 17 GLU CA . 30145 1 164 . 1 1 17 17 GLU CB C 13 28.559 0.000 . 1 . . . A 17 GLU CB . 30145 1 165 . 1 1 17 17 GLU CG C 13 33.861 0.000 . 1 . . . A 17 GLU CG . 30145 1 166 . 1 1 17 17 GLU N N 15 119.360 0.000 . 1 . . . A 17 GLU N . 30145 1 167 . 1 1 18 18 CYS H H 1 8.391 0.004 . 1 . . . A 18 CYS H . 30145 1 168 . 1 1 18 18 CYS HA H 1 4.414 0.007 . 1 . . . A 18 CYS HA . 30145 1 169 . 1 1 18 18 CYS HB2 H 1 3.224 0.001 . 1 . . . A 18 CYS HB2 . 30145 1 170 . 1 1 18 18 CYS HB3 H 1 3.224 0.001 . 1 . . . A 18 CYS HB3 . 30145 1 171 . 1 1 18 18 CYS CA C 13 57.780 0.027 . 1 . . . A 18 CYS CA . 30145 1 172 . 1 1 18 18 CYS CB C 13 39.258 0.000 . 1 . . . A 18 CYS CB . 30145 1 173 . 1 1 18 18 CYS N N 15 118.081 0.000 . 1 . . . A 18 CYS N . 30145 1 174 . 1 1 19 19 LYS H H 1 7.848 0.003 . 1 . . . A 19 LYS H . 30145 1 175 . 1 1 19 19 LYS HA H 1 4.116 0.003 . 1 . . . A 19 LYS HA . 30145 1 176 . 1 1 19 19 LYS HB2 H 1 1.878 0.006 . 2 . . . A 19 LYS HB2 . 30145 1 177 . 1 1 19 19 LYS HB3 H 1 1.887 0.013 . 2 . . . A 19 LYS HB3 . 30145 1 178 . 1 1 19 19 LYS HG2 H 1 1.480 0.007 . 2 . . . A 19 LYS HG2 . 30145 1 179 . 1 1 19 19 LYS HG3 H 1 1.559 0.003 . 2 . . . A 19 LYS HG3 . 30145 1 180 . 1 1 19 19 LYS HD2 H 1 1.694 0.006 . 1 . . . A 19 LYS HD2 . 30145 1 181 . 1 1 19 19 LYS HD3 H 1 1.694 0.006 . 1 . . . A 19 LYS HD3 . 30145 1 182 . 1 1 19 19 LYS HE2 H 1 2.969 0.000 . 1 . . . A 19 LYS HE2 . 30145 1 183 . 1 1 19 19 LYS HE3 H 1 2.969 0.000 . 1 . . . A 19 LYS HE3 . 30145 1 184 . 1 1 19 19 LYS CA C 13 58.182 0.000 . 1 . . . A 19 LYS CA . 30145 1 185 . 1 1 19 19 LYS CB C 13 32.682 0.005 . 1 . . . A 19 LYS CB . 30145 1 186 . 1 1 19 19 LYS N N 15 117.662 0.000 . 1 . . . A 19 LYS N . 30145 1 187 . 1 1 20 20 LYS H H 1 7.508 0.006 . 1 . . . A 20 LYS H . 30145 1 188 . 1 1 20 20 LYS HA H 1 4.248 0.002 . 1 . . . A 20 LYS HA . 30145 1 189 . 1 1 20 20 LYS HB2 H 1 1.818 0.000 . 2 . . . A 20 LYS HB2 . 30145 1 190 . 1 1 20 20 LYS HB3 H 1 1.981 0.005 . 2 . . . A 20 LYS HB3 . 30145 1 191 . 1 1 20 20 LYS HG2 H 1 1.439 0.000 . 1 . . . A 20 LYS HG2 . 30145 1 192 . 1 1 20 20 LYS HG3 H 1 1.439 0.000 . 1 . . . A 20 LYS HG3 . 30145 1 193 . 1 1 20 20 LYS HE2 H 1 2.975 0.000 . 1 . . . A 20 LYS HE2 . 30145 1 194 . 1 1 20 20 LYS HE3 H 1 2.975 0.000 . 1 . . . A 20 LYS HE3 . 30145 1 195 . 1 1 20 20 LYS CA C 13 56.976 0.000 . 1 . . . A 20 LYS CA . 30145 1 196 . 1 1 20 20 LYS CB C 13 32.945 0.000 . 1 . . . A 20 LYS CB . 30145 1 197 . 1 1 20 20 LYS N N 15 116.620 0.000 . 1 . . . A 20 LYS N . 30145 1 198 . 1 1 21 21 LEU H H 1 7.514 0.003 . 1 . . . A 21 LEU H . 30145 1 199 . 1 1 21 21 LEU HA H 1 4.327 0.002 . 1 . . . A 21 LEU HA . 30145 1 200 . 1 1 21 21 LEU HB2 H 1 1.574 0.007 . 2 . . . A 21 LEU HB2 . 30145 1 201 . 1 1 21 21 LEU HB3 H 1 1.740 0.007 . 2 . . . A 21 LEU HB3 . 30145 1 202 . 1 1 21 21 LEU HG H 1 1.812 0.006 . 1 . . . A 21 LEU HG . 30145 1 203 . 1 1 21 21 LEU HD11 H 1 0.966 0.004 . 1 . . . A 21 LEU HD11 . 30145 1 204 . 1 1 21 21 LEU HD12 H 1 0.966 0.004 . 1 . . . A 21 LEU HD12 . 30145 1 205 . 1 1 21 21 LEU HD13 H 1 0.966 0.004 . 1 . . . A 21 LEU HD13 . 30145 1 206 . 1 1 21 21 LEU HD21 H 1 0.873 0.003 . 1 . . . A 21 LEU HD21 . 30145 1 207 . 1 1 21 21 LEU HD22 H 1 0.873 0.003 . 1 . . . A 21 LEU HD22 . 30145 1 208 . 1 1 21 21 LEU HD23 H 1 0.873 0.003 . 1 . . . A 21 LEU HD23 . 30145 1 209 . 1 1 21 21 LEU CA C 13 54.873 0.088 . 1 . . . A 21 LEU CA . 30145 1 210 . 1 1 21 21 LEU CB C 13 42.473 0.067 . 1 . . . A 21 LEU CB . 30145 1 211 . 1 1 21 21 LEU CG C 13 27.182 0.000 . 1 . . . A 21 LEU CG . 30145 1 212 . 1 1 21 21 LEU CD1 C 13 26.157 0.076 . 1 . . . A 21 LEU CD1 . 30145 1 213 . 1 1 21 21 LEU CD2 C 13 22.614 0.088 . 1 . . . A 21 LEU CD2 . 30145 1 214 . 1 1 21 21 LEU N N 15 119.567 0.000 . 1 . . . A 21 LEU N . 30145 1 215 . 1 1 22 22 LYS H H 1 8.388 0.004 . 1 . . . A 22 LYS H . 30145 1 216 . 1 1 22 22 LYS HA H 1 4.110 0.005 . 1 . . . A 22 LYS HA . 30145 1 217 . 1 1 22 22 LYS HB2 H 1 1.840 0.005 . 2 . . . A 22 LYS HB2 . 30145 1 218 . 1 1 22 22 LYS HB3 H 1 1.842 0.004 . 2 . . . A 22 LYS HB3 . 30145 1 219 . 1 1 22 22 LYS HG2 H 1 1.452 0.002 . 1 . . . A 22 LYS HG2 . 30145 1 220 . 1 1 22 22 LYS HG3 H 1 1.452 0.002 . 1 . . . A 22 LYS HG3 . 30145 1 221 . 1 1 22 22 LYS CA C 13 58.099 0.006 . 1 . . . A 22 LYS CA . 30145 1 222 . 1 1 22 22 LYS CB C 13 32.292 0.041 . 1 . . . A 22 LYS CB . 30145 1 223 . 1 1 22 22 LYS CG C 13 25.025 0.000 . 1 . . . A 22 LYS CG . 30145 1 224 . 1 1 22 22 LYS N N 15 119.740 0.000 . 1 . . . A 22 LYS N . 30145 1 stop_ save_