data_50567 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50567 _Entry.Title ; Structure of PCSK9 antagonist P9-38 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-11 _Entry.Accession_date 2020-11-11 _Entry.Last_release_date 2020-11-12 _Entry.Original_release_date 2020-11-12 _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 _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Benjamin Tombling . J. . . 50567 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50567 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 54 50567 '15N chemical shifts' 21 50567 '1H chemical shifts' 139 50567 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 . . 2021-03-17 2020-11-11 update BMRB 'update entry citation' 50567 1 . . 2020-11-24 2020-11-11 original author 'original release' 50567 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50567 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33356222 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Bioactive cyclization optimizes the affinity of a proprotein convertase subtilisin/kexin type 9 (PCSK9) peptide inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 64 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2523 _Citation.Page_last 2533 _Citation.Year 2021 _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 Benjamin Tombling B. J. . . 50567 1 2 Carmen Lammi C. . . . 50567 1 3 Nicole Lawrence N. . . . 50567 1 4 Edward Gilding E. K. . . 50567 1 5 Giovanni Grazioso G. . . . 50567 1 6 David Craik D. J. . . 50567 1 7 Conan Wang C. K. . . 50567 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50567 _Assembly.ID 1 _Assembly.Name P9-38 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 P9-38 1 $entity_1 . . yes native no no . . . 50567 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 50567 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50567 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CTVFTSWEEYLDWNNLHPRN SC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CYS . 50567 1 2 . THR . 50567 1 3 . VAL . 50567 1 4 . PHE . 50567 1 5 . THR . 50567 1 6 . SER . 50567 1 7 . TRP . 50567 1 8 . GLU . 50567 1 9 . GLU . 50567 1 10 . TYR . 50567 1 11 . LEU . 50567 1 12 . ASP . 50567 1 13 . TRP . 50567 1 14 . ASN . 50567 1 15 . ASN . 50567 1 16 . LEU . 50567 1 17 . HIS . 50567 1 18 . PRO . 50567 1 19 . ARG . 50567 1 20 . ASN . 50567 1 21 . SER . 50567 1 22 . CYS . 50567 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 . CYS 1 1 50567 1 . THR 2 2 50567 1 . VAL 3 3 50567 1 . PHE 4 4 50567 1 . THR 5 5 50567 1 . SER 6 6 50567 1 . TRP 7 7 50567 1 . GLU 8 8 50567 1 . GLU 9 9 50567 1 . TYR 10 10 50567 1 . LEU 11 11 50567 1 . ASP 12 12 50567 1 . TRP 13 13 50567 1 . ASN 14 14 50567 1 . ASN 15 15 50567 1 . LEU 16 16 50567 1 . HIS 17 17 50567 1 . PRO 18 18 50567 1 . ARG 19 19 50567 1 . ASN 20 20 50567 1 . SER 21 21 50567 1 . CYS 22 22 50567 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50567 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 50567 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50567 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pComb3 . . . 50567 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50567 _Sample.ID 1 _Sample.Name P9-38 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 P9-38 'natural abundance' . . 1 $entity_1 . . 0.75 0.5 1 mM . . . . 50567 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 50567 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR conditions' _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 3.25 0.25 pH 50567 1 pressure 1 . atm 50567 1 temperature 298 . K 50567 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50567 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50567 1 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 50567 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50567 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50567 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50567 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50567 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50567 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50567 1 6 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50567 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 50567 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 internal indirect 0.25144953 . . . . . 50567 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50567 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50567 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 50567 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name P9-38_chemical-shifts.txt _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 '1D 1H' . . . 50567 1 2 '2D 1H-15N HSQC' . . . 50567 1 3 '2D 1H-13C HSQC' . . . 50567 1 4 '2D 1H-1H TOCSY' . . . 50567 1 5 '2D 1H-1H NOESY' . . . 50567 1 6 '2D 1H-1H COSY' . . . 50567 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50567 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 CYS HA H 1 4.289 0.000 . 1 . . . . . 1 C HA . 50567 1 2 . 1 . 1 1 1 CYS HB2 H 1 2.995 0.000 . 1 . . . . . 1 C HB2 . 50567 1 3 . 1 . 1 1 1 CYS HB3 H 1 3.239 0.000 . 1 . . . . . 1 C HB3 . 50567 1 4 . 1 . 1 2 2 THR H H 1 8.281 0.000 . 1 . . . . . 2 T HN . 50567 1 5 . 1 . 1 2 2 THR HA H 1 4.165 0.000 . 1 . . . . . 2 T HA . 50567 1 6 . 1 . 1 2 2 THR HB H 1 3.580 0.000 . 1 . . . . . 2 T HB . 50567 1 7 . 1 . 1 2 2 THR HG21 H 1 0.694 0.000 . 1 . . . . . 2 T QG2 . 50567 1 8 . 1 . 1 2 2 THR HG22 H 1 0.694 0.000 . 1 . . . . . 2 T QG2 . 50567 1 9 . 1 . 1 2 2 THR HG23 H 1 0.694 0.000 . 1 . . . . . 2 T QG2 . 50567 1 10 . 1 . 1 2 2 THR CA C 13 61.935 0.000 . 1 . . . . . 2 T CA . 50567 1 11 . 1 . 1 2 2 THR CB C 13 69.946 0.000 . 1 . . . . . 2 T CB . 50567 1 12 . 1 . 1 2 2 THR CG2 C 13 21.206 0.000 . 1 . . . . . 2 T CG2 . 50567 1 13 . 1 . 1 3 3 VAL H H 1 8.139 0.000 . 1 . . . . . 3 V HN . 50567 1 14 . 1 . 1 3 3 VAL HA H 1 3.925 0.000 . 1 . . . . . 3 V HA . 50567 1 15 . 1 . 1 3 3 VAL HB H 1 1.907 0.000 . 1 . . . . . 3 V HB . 50567 1 16 . 1 . 1 3 3 VAL HG11 H 1 0.867 0.000 . 1 . . . . . 3 V QQG . 50567 1 17 . 1 . 1 3 3 VAL HG12 H 1 0.867 0.000 . 1 . . . . . 3 V QQG . 50567 1 18 . 1 . 1 3 3 VAL HG13 H 1 0.867 0.000 . 1 . . . . . 3 V QQG . 50567 1 19 . 1 . 1 3 3 VAL HG21 H 1 0.867 0.000 . 1 . . . . . 3 V QQG . 50567 1 20 . 1 . 1 3 3 VAL HG22 H 1 0.867 0.000 . 1 . . . . . 3 V QQG . 50567 1 21 . 1 . 1 3 3 VAL HG23 H 1 0.867 0.000 . 1 . . . . . 3 V QQG . 50567 1 22 . 1 . 1 3 3 VAL CA C 13 62.277 0.000 . 1 . . . . . 3 V CA . 50567 1 23 . 1 . 1 3 3 VAL CB C 13 32.363 0.000 . 1 . . . . . 3 V CB . 50567 1 24 . 1 . 1 3 3 VAL CG1 C 13 21.002 0.000 . 1 . . . . . 3 V CG# . 50567 1 25 . 1 . 1 3 3 VAL CG2 C 13 21.002 0.000 . 1 . . . . . 3 V CG# . 50567 1 26 . 1 . 1 3 3 VAL N N 15 124.083 0.000 . 1 . . . . . 3 V N . 50567 1 27 . 1 . 1 4 4 PHE H H 1 8.305 0.000 . 1 . . . . . 4 F HN . 50567 1 28 . 1 . 1 4 4 PHE HA H 1 4.750 0.000 . 1 . . . . . 4 F HA . 50567 1 29 . 1 . 1 4 4 PHE HB2 H 1 3.273 0.000 . 1 . . . . . 4 F HB2 . 50567 1 30 . 1 . 1 4 4 PHE HB3 H 1 2.838 0.000 . 1 . . . . . 4 F HB3 . 50567 1 31 . 1 . 1 4 4 PHE HD1 H 1 7.187 0.000 . 1 . . . . . 4 F QD . 50567 1 32 . 1 . 1 4 4 PHE HD2 H 1 7.187 0.000 . 1 . . . . . 4 F QD . 50567 1 33 . 1 . 1 4 4 PHE CB C 13 40.562 0.000 . 1 . . . . . 4 F CB . 50567 1 34 . 1 . 1 4 4 PHE N N 15 126.214 0.000 . 1 . . . . . 4 F N . 50567 1 35 . 1 . 1 5 5 THR H H 1 8.609 0.000 . 1 . . . . . 5 T HN . 50567 1 36 . 1 . 1 5 5 THR HA H 1 4.461 0.000 . 1 . . . . . 5 T HA . 50567 1 37 . 1 . 1 5 5 THR HB H 1 4.443 0.000 . 1 . . . . . 5 T HB . 50567 1 38 . 1 . 1 5 5 THR HG21 H 1 1.246 0.000 . 1 . . . . . 5 T QG2 . 50567 1 39 . 1 . 1 5 5 THR HG22 H 1 1.246 0.000 . 1 . . . . . 5 T QG2 . 50567 1 40 . 1 . 1 5 5 THR HG23 H 1 1.246 0.000 . 1 . . . . . 5 T QG2 . 50567 1 41 . 1 . 1 5 5 THR CA C 13 62.142 0.000 . 1 . . . . . 5 T CA . 50567 1 42 . 1 . 1 5 5 THR CB C 13 69.701 0.000 . 1 . . . . . 5 T CB . 50567 1 43 . 1 . 1 5 5 THR CG2 C 13 21.868 0.000 . 1 . . . . . 5 T CG2 . 50567 1 44 . 1 . 1 6 6 SER H H 1 7.708 0.000 . 1 . . . . . 6 S HN . 50567 1 45 . 1 . 1 6 6 SER HA H 1 4.281 0.000 . 1 . . . . . 6 S HA . 50567 1 46 . 1 . 1 6 6 SER HB2 H 1 3.994 0.000 . 1 . . . . . 6 S HB2 . 50567 1 47 . 1 . 1 6 6 SER HB3 H 1 3.894 0.000 . 1 . . . . . 6 S HB3 . 50567 1 48 . 1 . 1 6 6 SER CA C 13 54.578 0.000 . 1 . . . . . 6 S CA . 50567 1 49 . 1 . 1 6 6 SER CB C 13 65.449 0.000 . 1 . . . . . 6 S CB . 50567 1 50 . 1 . 1 7 7 TRP H H 1 8.284 0.000 . 1 . . . . . 7 W HN . 50567 1 51 . 1 . 1 7 7 TRP HA H 1 4.554 0.000 . 1 . . . . . 7 W HA . 50567 1 52 . 1 . 1 7 7 TRP HB2 H 1 3.163 0.000 . 1 . . . . . 7 W HB2 . 50567 1 53 . 1 . 1 7 7 TRP HB3 H 1 3.086 0.000 . 1 . . . . . 7 W HB3 . 50567 1 54 . 1 . 1 7 7 TRP HD1 H 1 7.212 0.000 . 1 . . . . . 7 W HD1 . 50567 1 55 . 1 . 1 7 7 TRP HE1 H 1 10.207 0.000 . 1 . . . . . 7 W HE1 . 50567 1 56 . 1 . 1 7 7 TRP CA C 13 58.709 0.000 . 1 . . . . . 7 W CA . 50567 1 57 . 1 . 1 7 7 TRP CB C 13 30.144 0.000 . 1 . . . . . 7 W CB . 50567 1 58 . 1 . 1 7 7 TRP NE1 N 15 129.191 0.000 . 1 . . . . . 7 W NE1 . 50567 1 59 . 1 . 1 8 8 GLU H H 1 8.250 0.000 . 1 . . . . . 8 E HN . 50567 1 60 . 1 . 1 8 8 GLU HA H 1 3.756 0.000 . 1 . . . . . 8 E HA . 50567 1 61 . 1 . 1 8 8 GLU HB2 H 1 1.945 0.000 . 1 . . . . . 8 E HB2 . 50567 1 62 . 1 . 1 8 8 GLU HB3 H 1 1.878 0.000 . 1 . . . . . 8 E HB3 . 50567 1 63 . 1 . 1 8 8 GLU HG2 H 1 2.349 0.000 . 1 . . . . . 8 E HG2 . 50567 1 64 . 1 . 1 8 8 GLU HG3 H 1 2.267 0.000 . 1 . . . . . 8 E HG3 . 50567 1 65 . 1 . 1 8 8 GLU CA C 13 58.736 0.000 . 1 . . . . . 8 E CA . 50567 1 66 . 1 . 1 8 8 GLU CB C 13 27.917 0.000 . 1 . . . . . 8 E CB . 50567 1 67 . 1 . 1 8 8 GLU CG C 13 33.412 0.000 . 1 . . . . . 8 E CG . 50567 1 68 . 1 . 1 8 8 GLU N N 15 117.745 0.000 . 1 . . . . . 8 E N . 50567 1 69 . 1 . 1 9 9 GLU H H 1 7.627 0.000 . 1 . . . . . 9 E HN . 50567 1 70 . 1 . 1 9 9 GLU HA H 1 4.004 0.000 . 1 . . . . . 9 E HA . 50567 1 71 . 1 . 1 9 9 GLU HB2 H 1 2.168 0.000 . 1 . . . . . 9 E HB2 . 50567 1 72 . 1 . 1 9 9 GLU HB3 H 1 2.114 0.000 . 1 . . . . . 9 E HB3 . 50567 1 73 . 1 . 1 9 9 GLU HG2 H 1 2.548 0.000 . 1 . . . . . 9 E HG2 . 50567 1 74 . 1 . 1 9 9 GLU HG3 H 1 2.411 0.000 . 1 . . . . . 9 E HG3 . 50567 1 75 . 1 . 1 9 9 GLU CA C 13 58.408 0.000 . 1 . . . . . 9 E CA . 50567 1 76 . 1 . 1 9 9 GLU CB C 13 28.620 0.000 . 1 . . . . . 9 E CB . 50567 1 77 . 1 . 1 9 9 GLU CG C 13 33.667 0.000 . 1 . . . . . 9 E CG . 50567 1 78 . 1 . 1 9 9 GLU N N 15 118.252 0.000 . 1 . . . . . 9 E N . 50567 1 79 . 1 . 1 10 10 TYR H H 1 7.508 0.000 . 1 . . . . . 10 Y HN . 50567 1 80 . 1 . 1 10 10 TYR HA H 1 3.417 0.000 . 1 . . . . . 10 Y HA . 50567 1 81 . 1 . 1 10 10 TYR HB2 H 1 2.966 0.000 . 1 . . . . . 10 Y HB2 . 50567 1 82 . 1 . 1 10 10 TYR HB3 H 1 2.625 0.000 . 1 . . . . . 10 Y HB3 . 50567 1 83 . 1 . 1 10 10 TYR HD1 H 1 6.548 0.000 . 1 . . . . . 10 Y QD . 50567 1 84 . 1 . 1 10 10 TYR HD2 H 1 6.548 0.000 . 1 . . . . . 10 Y QD . 50567 1 85 . 1 . 1 10 10 TYR CB C 13 37.754 0.000 . 1 . . . . . 10 Y CB . 50567 1 86 . 1 . 1 10 10 TYR N N 15 120.593 0.000 . 1 . . . . . 10 Y N . 50567 1 87 . 1 . 1 11 11 LEU H H 1 8.068 0.000 . 1 . . . . . 11 L HN . 50567 1 88 . 1 . 1 11 11 LEU HA H 1 3.616 0.000 . 1 . . . . . 11 L HA . 50567 1 89 . 1 . 1 11 11 LEU HB2 H 1 1.416 0.000 . 1 . . . . . 11 L HB2 . 50567 1 90 . 1 . 1 11 11 LEU HB3 H 1 1.210 0.000 . 1 . . . . . 11 L HB3 . 50567 1 91 . 1 . 1 11 11 LEU HG H 1 0.992 0.000 . 1 . . . . . 11 L HG . 50567 1 92 . 1 . 1 11 11 LEU HD11 H 1 0.622 0.000 . 1 . . . . . 11 L QD1 . 50567 1 93 . 1 . 1 11 11 LEU HD12 H 1 0.622 0.000 . 1 . . . . . 11 L QD1 . 50567 1 94 . 1 . 1 11 11 LEU HD13 H 1 0.622 0.000 . 1 . . . . . 11 L QD1 . 50567 1 95 . 1 . 1 11 11 LEU HD21 H 1 0.611 0.000 . 1 . . . . . 11 L QD2 . 50567 1 96 . 1 . 1 11 11 LEU HD22 H 1 0.611 0.000 . 1 . . . . . 11 L QD2 . 50567 1 97 . 1 . 1 11 11 LEU HD23 H 1 0.611 0.000 . 1 . . . . . 11 L QD2 . 50567 1 98 . 1 . 1 11 11 LEU CA C 13 57.122 0.000 . 1 . . . . . 11 L CA . 50567 1 99 . 1 . 1 11 11 LEU CB C 13 41.676 0.000 . 1 . . . . . 11 L CB . 50567 1 100 . 1 . 1 11 11 LEU CG C 13 26.135 0.000 . 1 . . . . . 11 L CG . 50567 1 101 . 1 . 1 11 11 LEU CD1 C 13 24.897 0.000 . 1 . . . . . 11 L CD1 . 50567 1 102 . 1 . 1 11 11 LEU CD2 C 13 22.694 0.000 . 1 . . . . . 11 L CD2 . 50567 1 103 . 1 . 1 12 12 ASP H H 1 8.160 0.000 . 1 . . . . . 12 D HN . 50567 1 104 . 1 . 1 12 12 ASP HA H 1 4.389 0.000 . 1 . . . . . 12 D HA . 50567 1 105 . 1 . 1 12 12 ASP HB2 H 1 2.817 0.000 . 1 . . . . . 12 D QB . 50567 1 106 . 1 . 1 12 12 ASP HB3 H 1 2.817 0.000 . 1 . . . . . 12 D QB . 50567 1 107 . 1 . 1 12 12 ASP CB C 13 38.368 0.000 . 1 . . . . . 12 D CB . 50567 1 108 . 1 . 1 12 12 ASP N N 15 117.854 0.000 . 1 . . . . . 12 D N . 50567 1 109 . 1 . 1 13 13 TRP H H 1 8.058 0.000 . 1 . . . . . 13 W HN . 50567 1 110 . 1 . 1 13 13 TRP HA H 1 4.223 0.000 . 1 . . . . . 13 W HA . 50567 1 111 . 1 . 1 13 13 TRP HB2 H 1 3.157 0.000 . 1 . . . . . 13 W HB2 . 50567 1 112 . 1 . 1 13 13 TRP HB3 H 1 3.335 0.000 . 1 . . . . . 13 W HB3 . 50567 1 113 . 1 . 1 13 13 TRP HD1 H 1 7.304 0.000 . 1 . . . . . 13 W HD1 . 50567 1 114 . 1 . 1 13 13 TRP HE1 H 1 10.045 0.000 . 1 . . . . . 13 W HE1 . 50567 1 115 . 1 . 1 13 13 TRP CA C 13 61.112 0.000 . 1 . . . . . 13 W CA . 50567 1 116 . 1 . 1 13 13 TRP CB C 13 29.441 0.000 . 1 . . . . . 13 W CB . 50567 1 117 . 1 . 1 13 13 TRP N N 15 120.700 0.000 . 1 . . . . . 13 W N . 50567 1 118 . 1 . 1 13 13 TRP NE1 N 15 129.620 0.000 . 1 . . . . . 13 W NE1 . 50567 1 119 . 1 . 1 14 14 ASN H H 1 8.228 0.000 . 1 . . . . . 14 N HN . 50567 1 120 . 1 . 1 14 14 ASN HA H 1 4.189 0.000 . 1 . . . . . 14 N HA . 50567 1 121 . 1 . 1 14 14 ASN HB2 H 1 2.506 0.000 . 1 . . . . . 14 N HB2 . 50567 1 122 . 1 . 1 14 14 ASN HB3 H 1 2.427 0.000 . 1 . . . . . 14 N HB3 . 50567 1 123 . 1 . 1 14 14 ASN HD21 H 1 7.157 0.000 . 1 . . . . . 14 N HD21 . 50567 1 124 . 1 . 1 14 14 ASN HD22 H 1 6.284 0.000 . 1 . . . . . 14 N HD22 . 50567 1 125 . 1 . 1 14 14 ASN CA C 13 55.778 0.000 . 1 . . . . . 14 N CA . 50567 1 126 . 1 . 1 14 14 ASN CB C 13 38.275 0.000 . 1 . . . . . 14 N CB . 50567 1 127 . 1 . 1 14 14 ASN N N 15 118.712 0.000 . 1 . . . . . 14 N N . 50567 1 128 . 1 . 1 14 14 ASN ND2 N 15 111.695 0.000 . 1 . . . . . 14 N ND2 . 50567 1 129 . 1 . 1 15 15 ASN H H 1 7.979 0.000 . 1 . . . . . 15 N HN . 50567 1 130 . 1 . 1 15 15 ASN HA H 1 4.388 0.000 . 1 . . . . . 15 N HA . 50567 1 131 . 1 . 1 15 15 ASN HB2 H 1 2.730 0.000 . 1 . . . . . 15 N HB2 . 50567 1 132 . 1 . 1 15 15 ASN HB3 H 1 2.750 0.000 . 1 . . . . . 15 N HB3 . 50567 1 133 . 1 . 1 15 15 ASN HD21 H 1 7.531 0.000 . 1 . . . . . 15 N HD21 . 50567 1 134 . 1 . 1 15 15 ASN HD22 H 1 6.800 0.000 . 1 . . . . . 15 N HD22 . 50567 1 135 . 1 . 1 15 15 ASN CA C 13 55.186 0.000 . 1 . . . . . 15 N CA . 50567 1 136 . 1 . 1 15 15 ASN CB C 13 38.464 0.000 . 1 . . . . . 15 N CB . 50567 1 137 . 1 . 1 15 15 ASN N N 15 117.434 0.000 . 1 . . . . . 15 N N . 50567 1 138 . 1 . 1 15 15 ASN ND2 N 15 112.187 0.000 . 1 . . . . . 15 N ND2 . 50567 1 139 . 1 . 1 16 16 LEU H H 1 7.389 0.000 . 1 . . . . . 16 L HN . 50567 1 140 . 1 . 1 16 16 LEU HA H 1 4.084 0.000 . 1 . . . . . 16 L HA . 50567 1 141 . 1 . 1 16 16 LEU HB2 H 1 1.358 0.000 . 1 . . . . . 16 L HB2 . 50567 1 142 . 1 . 1 16 16 LEU HB3 H 1 1.069 0.000 . 1 . . . . . 16 L HB3 . 50567 1 143 . 1 . 1 16 16 LEU HG H 1 1.465 0.000 . 1 . . . . . 16 L HG . 50567 1 144 . 1 . 1 16 16 LEU HD11 H 1 0.792 0.000 . 1 . . . . . 16 L QD1 . 50567 1 145 . 1 . 1 16 16 LEU HD12 H 1 0.792 0.000 . 1 . . . . . 16 L QD1 . 50567 1 146 . 1 . 1 16 16 LEU HD13 H 1 0.792 0.000 . 1 . . . . . 16 L QD1 . 50567 1 147 . 1 . 1 16 16 LEU HD21 H 1 0.729 0.000 . 1 . . . . . 16 L QD2 . 50567 1 148 . 1 . 1 16 16 LEU HD22 H 1 0.729 0.000 . 1 . . . . . 16 L QD2 . 50567 1 149 . 1 . 1 16 16 LEU HD23 H 1 0.729 0.000 . 1 . . . . . 16 L QD2 . 50567 1 150 . 1 . 1 16 16 LEU CA C 13 55.282 0.000 . 1 . . . . . 16 L CA . 50567 1 151 . 1 . 1 16 16 LEU CB C 13 42.871 0.000 . 1 . . . . . 16 L CB . 50567 1 152 . 1 . 1 16 16 LEU CG C 13 26.931 0.000 . 1 . . . . . 16 L CG . 50567 1 153 . 1 . 1 16 16 LEU CD1 C 13 24.884 0.000 . 1 . . . . . 16 L CD1 . 50567 1 154 . 1 . 1 16 16 LEU CD2 C 13 22.831 0.000 . 1 . . . . . 16 L CD2 . 50567 1 155 . 1 . 1 16 16 LEU N N 15 117.967 0.000 . 1 . . . . . 16 L N . 50567 1 156 . 1 . 1 17 17 HIS H H 1 7.549 0.000 . 1 . . . . . 17 H HN . 50567 1 157 . 1 . 1 17 17 HIS HA H 1 4.750 0.000 . 1 . . . . . 17 H HA . 50567 1 158 . 1 . 1 17 17 HIS HB2 H 1 3.294 0.000 . 1 . . . . . 17 H HB2 . 50567 1 159 . 1 . 1 17 17 HIS HB3 H 1 3.405 0.000 . 1 . . . . . 17 H HB3 . 50567 1 160 . 1 . 1 17 17 HIS CB C 13 27.771 0.000 . 1 . . . . . 17 H CB . 50567 1 161 . 1 . 1 17 17 HIS N N 15 116.543 0.000 . 1 . . . . . 17 H N . 50567 1 162 . 1 . 1 18 18 PRO HA H 1 4.408 0.000 . 1 . . . . . 18 P HA . 50567 1 163 . 1 . 1 18 18 PRO HB2 H 1 2.261 0.000 . 1 . . . . . 18 P HB2 . 50567 1 164 . 1 . 1 18 18 PRO HB3 H 1 1.879 0.000 . 1 . . . . . 18 P HB3 . 50567 1 165 . 1 . 1 18 18 PRO HG2 H 1 1.901 0.000 . 1 . . . . . 18 P QG . 50567 1 166 . 1 . 1 18 18 PRO HG3 H 1 1.901 0.000 . 1 . . . . . 18 P QG . 50567 1 167 . 1 . 1 18 18 PRO HD2 H 1 3.406 0.000 . 1 . . . . . 18 P HD2 . 50567 1 168 . 1 . 1 18 18 PRO HD3 H 1 3.297 0.000 . 1 . . . . . 18 P HD3 . 50567 1 169 . 1 . 1 18 18 PRO CA C 13 63.922 0.000 . 1 . . . . . 18 P CA . 50567 1 170 . 1 . 1 18 18 PRO CB C 13 32.079 0.000 . 1 . . . . . 18 P CB . 50567 1 171 . 1 . 1 18 18 PRO CG C 13 27.409 0.000 . 1 . . . . . 18 P CG . 50567 1 172 . 1 . 1 18 18 PRO CD C 13 50.306 0.000 . 1 . . . . . 18 P CD . 50567 1 173 . 1 . 1 19 19 ARG H H 1 8.613 0.000 . 1 . . . . . 19 R HN . 50567 1 174 . 1 . 1 19 19 ARG HA H 1 4.206 0.000 . 1 . . . . . 19 R HA . 50567 1 175 . 1 . 1 19 19 ARG HB2 H 1 1.910 0.000 . 1 . . . . . 19 R HB2 . 50567 1 176 . 1 . 1 19 19 ARG HB3 H 1 1.789 0.000 . 1 . . . . . 19 R HB3 . 50567 1 177 . 1 . 1 19 19 ARG HG2 H 1 1.565 0.000 . 1 . . . . . 19 R QG . 50567 1 178 . 1 . 1 19 19 ARG HG3 H 1 1.565 0.000 . 1 . . . . . 19 R QG . 50567 1 179 . 1 . 1 19 19 ARG HD2 H 1 3.154 0.000 . 1 . . . . . 19 R QD . 50567 1 180 . 1 . 1 19 19 ARG HD3 H 1 3.154 0.000 . 1 . . . . . 19 R QD . 50567 1 181 . 1 . 1 19 19 ARG HH11 H 1 7.393 0.000 . 1 . . . . . 19 R QH1 . 50567 1 182 . 1 . 1 19 19 ARG HH12 H 1 7.393 0.000 . 1 . . . . . 19 R QH1 . 50567 1 183 . 1 . 1 19 19 ARG HH21 H 1 7.812 0.000 . 1 . . . . . 19 R QH2 . 50567 1 184 . 1 . 1 19 19 ARG HH22 H 1 7.812 0.000 . 1 . . . . . 19 R QH2 . 50567 1 185 . 1 . 1 19 19 ARG CA C 13 56.523 0.000 . 1 . . . . . 19 R CA . 50567 1 186 . 1 . 1 19 19 ARG CB C 13 29.379 0.000 . 1 . . . . . 19 R CB . 50567 1 187 . 1 . 1 19 19 ARG CG C 13 27.460 0.000 . 1 . . . . . 19 R CG . 50567 1 188 . 1 . 1 19 19 ARG CD C 13 43.287 0.000 . 1 . . . . . 19 R CD . 50567 1 189 . 1 . 1 19 19 ARG NH1 N 15 108.464 0.000 . 1 . . . . . 19 R NH1 . 50567 1 190 . 1 . 1 19 19 ARG NH2 N 15 108.450 0.000 . 1 . . . . . 19 R NH2 . 50567 1 191 . 1 . 1 20 20 ASN H H 1 8.086 0.000 . 1 . . . . . 20 N HN . 50567 1 192 . 1 . 1 20 20 ASN HA H 1 4.832 0.000 . 1 . . . . . 20 N HA . 50567 1 193 . 1 . 1 20 20 ASN HB2 H 1 2.924 0.000 . 1 . . . . . 20 N HB2 . 50567 1 194 . 1 . 1 20 20 ASN HB3 H 1 2.785 0.000 . 1 . . . . . 20 N HB3 . 50567 1 195 . 1 . 1 20 20 ASN HD21 H 1 7.893 0.000 . 1 . . . . . 20 N HD21 . 50567 1 196 . 1 . 1 20 20 ASN HD22 H 1 7.099 0.000 . 1 . . . . . 20 N HD22 . 50567 1 197 . 1 . 1 20 20 ASN CA C 13 53.177 0.000 . 1 . . . . . 20 N CA . 50567 1 198 . 1 . 1 20 20 ASN CB C 13 40.278 0.000 . 1 . . . . . 20 N CB . 50567 1 199 . 1 . 1 20 20 ASN N N 15 119.106 0.000 . 1 . . . . . 20 N N . 50567 1 200 . 1 . 1 20 20 ASN ND2 N 15 113.924 0.000 . 1 . . . . . 20 N ND2 . 50567 1 201 . 1 . 1 21 21 SER H H 1 8.623 0.000 . 1 . . . . . 21 S HN . 50567 1 202 . 1 . 1 21 21 SER HA H 1 4.539 0.000 . 1 . . . . . 21 S HA . 50567 1 203 . 1 . 1 21 21 SER HB2 H 1 3.967 0.000 . 1 . . . . . 21 S HB2 . 50567 1 204 . 1 . 1 21 21 SER HB3 H 1 3.939 0.000 . 1 . . . . . 21 S HB3 . 50567 1 205 . 1 . 1 21 21 SER CA C 13 59.468 0.000 . 1 . . . . . 21 S CA . 50567 1 206 . 1 . 1 21 21 SER CB C 13 63.768 0.000 . 1 . . . . . 21 S CB . 50567 1 207 . 1 . 1 21 21 SER N N 15 118.444 0.000 . 1 . . . . . 21 S N . 50567 1 208 . 1 . 1 22 22 CYS H H 1 8.952 0.000 . 1 . . . . . 22 C HN . 50567 1 209 . 1 . 1 22 22 CYS HA H 1 4.842 0.000 . 1 . . . . . 22 C HA . 50567 1 210 . 1 . 1 22 22 CYS HB2 H 1 3.426 0.000 . 1 . . . . . 22 C HB2 . 50567 1 211 . 1 . 1 22 22 CYS HB3 H 1 3.024 0.000 . 1 . . . . . 22 C HB3 . 50567 1 212 . 1 . 1 22 22 CYS CA C 13 55.402 0.000 . 1 . . . . . 22 C CA . 50567 1 213 . 1 . 1 22 22 CYS CB C 13 41.218 0.000 . 1 . . . . . 22 C CB . 50567 1 214 . 1 . 1 22 22 CYS N N 15 120.950 0.000 . 1 . . . . . 22 C N . 50567 1 stop_ save_