data_50161 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50161 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for hyen D ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-21 _Entry.Accession_date 2020-01-21 _Entry.Last_release_date 2020-02-06 _Entry.Original_release_date 2020-02-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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_CcpNMR _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 Qingdan Du . . . . 50161 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50161 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 80 50161 '15N chemical shifts' 25 50161 '1H chemical shifts' 191 50161 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 . . 2020-09-03 2020-01-21 update BMRB 'update entry citation' 50161 1 . . 2020-05-13 2020-01-21 original author 'original release' 50161 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50162 'hyen L' 50161 BMRB 50163 'hyen E' 50161 BMRB 50164 'hyen M' 50161 BMRB 50165 'hyen C' 50161 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50161 _Citation.ID 1 _Citation.Name citation1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32414842 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Discovery and mechanistic studies of cytotoxic cyclotides from the medicinal herb Hybanthus enneaspermus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 295 _Citation.Journal_issue 32 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 10911 _Citation.Page_last 10925 _Citation.Year 2020 _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 Qingdan Du Q. . . . 50161 1 2 Lai Chan L. Y. . . 50161 1 3 Edward Gilding E. K. . . 50161 1 4 'Sonia Troeira' Henriques S. T. . . 50161 1 5 Nicholas Condon N. D. . . 50161 1 6 Anjaneya Ravipati A. S. . . 50161 1 7 Quentin Kaas Q. . . . 50161 1 8 Yen-Hua Huang Y. H. . . 50161 1 9 David Craik D. J. . . 50161 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50161 _Assembly.ID 1 _Assembly.Name 'hyen D' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'hyen D' 1 $entity_1_hyen_D . . yes native no no . . . 50161 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1_hyen_D _Entity.Sf_category entity _Entity.Sf_framecode entity_1_hyen_D _Entity.Entry_ID 50161 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1_hyen_D _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 ; GFPCGESCVYIPCFTAAIGC SCKSKVCYKN ; _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 30 _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 'backbone cyclic' _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 . GLY . 50161 1 2 . PHE . 50161 1 3 . PRO . 50161 1 4 . CYS . 50161 1 5 . GLY . 50161 1 6 . GLU . 50161 1 7 . SER . 50161 1 8 . CYS . 50161 1 9 . VAL . 50161 1 10 . TYR . 50161 1 11 . ILE . 50161 1 12 . PRO . 50161 1 13 . CYS . 50161 1 14 . PHE . 50161 1 15 . THR . 50161 1 16 . ALA . 50161 1 17 . ALA . 50161 1 18 . ILE . 50161 1 19 . GLY . 50161 1 20 . CYS . 50161 1 21 . SER . 50161 1 22 . CYS . 50161 1 23 . LYS . 50161 1 24 . SER . 50161 1 25 . LYS . 50161 1 26 . VAL . 50161 1 27 . CYS . 50161 1 28 . TYR . 50161 1 29 . LYS . 50161 1 30 . ASN . 50161 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50161 1 . PHE 2 2 50161 1 . PRO 3 3 50161 1 . CYS 4 4 50161 1 . GLY 5 5 50161 1 . GLU 6 6 50161 1 . SER 7 7 50161 1 . CYS 8 8 50161 1 . VAL 9 9 50161 1 . TYR 10 10 50161 1 . ILE 11 11 50161 1 . PRO 12 12 50161 1 . CYS 13 13 50161 1 . PHE 14 14 50161 1 . THR 15 15 50161 1 . ALA 16 16 50161 1 . ALA 17 17 50161 1 . ILE 18 18 50161 1 . GLY 19 19 50161 1 . CYS 20 20 50161 1 . SER 21 21 50161 1 . CYS 22 22 50161 1 . LYS 23 23 50161 1 . SER 24 24 50161 1 . LYS 25 25 50161 1 . VAL 26 26 50161 1 . CYS 27 27 50161 1 . TYR 28 28 50161 1 . LYS 29 29 50161 1 . ASN 30 30 50161 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 50161 _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_hyen_D . 212266 organism . 'Hybanthus enneaspermus' 'Hybanthus enneaspermus' . . Eukaryota Viridiplantae Hybanthus enneaspermus . . . . . . . . . . . . . 50161 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 50161 _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_hyen_D . 'purified from the natural source' . . . . . . . . . . . . . . . . 50161 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_hyen_D _Sample.Sf_category sample _Sample.Sf_framecode sample_1_hyen_D _Sample.Entry_ID 50161 _Sample.ID 1 _Sample.Name 'sample 1' _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 entity_1 'natural abundance' . . 1 $entity_1_hyen_D . . 2 . . mM . . . . 50161 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1_hyen_D _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1_hyen_D _Sample_condition_list.Entry_ID 50161 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 50161 1 pH 3.5 . pH 50161 1 pressure 1 . atm 50161 1 temperature 298 . K 50161 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1_CcpNMR _Software.Sf_category software _Software.Sf_framecode software_1_CcpNMR _Software.Entry_ID 50161 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50161 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID analysis 'chemical shift assignment' 50161 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1_600 _NMR_spectrometer.Entry_ID 50161 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 50161 _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_hyen_D isotropic . . 1 $sample_conditions_1_hyen_D . . . 1 $NMR_spectrometer_1_600 . . . . . . . . . . . . . . . . 50161 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1_hyen_D isotropic . . 1 $sample_conditions_1_hyen_D . . . 1 $NMR_spectrometer_1_600 . . . . . . . . . . . . . . . . 50161 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1_hyen_D isotropic . . 1 $sample_conditions_1_hyen_D . . . 1 $NMR_spectrometer_1_600 . . . . . . . . . . . . . . . . 50161 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1_hyen_D isotropic . . 1 $sample_conditions_1_hyen_D . . . 1 $NMR_spectrometer_1_600 . . . . . . . . . . . . . . . . 50161 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1_DSS _Chem_shift_reference.Entry_ID 50161 _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 0.251449530 . . . . . 50161 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50161 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50161 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_hyen_D _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_hyen_D _Assigned_chem_shift_list.Entry_ID 50161 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1_hyen_D _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1_DSS _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 50161 1 2 '2D 1H-15N HSQC' . . . 50161 1 3 '2D 1H-1H NOESY' . . . 50161 1 4 '2D 1H-13C HSQC' . . . 50161 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 GLY H H 1 8.612 . . . . . . . . 1 G HN . 50161 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.030 . . . . . . . . 1 G HA1 . 50161 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.446 . . . . . . . . 1 G HA2 . 50161 1 4 . 1 . 1 1 1 GLY CA C 13 45.103 . . . . . . . . 1 G CA . 50161 1 5 . 1 . 1 1 1 GLY N N 15 102.336 . . . . . . . . 1 G N . 50161 1 6 . 1 . 1 2 2 PHE H H 1 8.219 . . . . . . . . 2 F HN . 50161 1 7 . 1 . 1 2 2 PHE HA H 1 5.177 . . . . . . . . 2 F HA . 50161 1 8 . 1 . 1 2 2 PHE HB2 H 1 3.239 . . . . . . . . 2 F HB2 . 50161 1 9 . 1 . 1 2 2 PHE HB3 H 1 3.042 . . . . . . . . 2 F HB3 . 50161 1 10 . 1 . 1 2 2 PHE HD1 H 1 7.393 . . . . . . . . 2 F QD . 50161 1 11 . 1 . 1 2 2 PHE HD2 H 1 7.393 . . . . . . . . 2 F QD . 50161 1 12 . 1 . 1 2 2 PHE HE1 H 1 7.429 . . . . . . . . 2 F QE . 50161 1 13 . 1 . 1 2 2 PHE HE2 H 1 7.429 . . . . . . . . 2 F QE . 50161 1 14 . 1 . 1 2 2 PHE CA C 13 55.388 . . . . . . . . 2 F CA . 50161 1 15 . 1 . 1 2 2 PHE CB C 13 40.545 . . . . . . . . 2 F CB . 50161 1 16 . 1 . 1 2 2 PHE N N 15 121.334 . . . . . . . . 2 F N . 50161 1 17 . 1 . 1 3 3 PRO HA H 1 4.119 . . . . . . . . 3 P HA . 50161 1 18 . 1 . 1 3 3 PRO HB2 H 1 1.878 . . . . . . . . 3 P HB2 . 50161 1 19 . 1 . 1 3 3 PRO HB3 H 1 2.070 . . . . . . . . 3 P HB3 . 50161 1 20 . 1 . 1 3 3 PRO HG2 H 1 1.969 . . . . . . . . 3 P HG2 . 50161 1 21 . 1 . 1 3 3 PRO HG3 H 1 2.106 . . . . . . . . 3 P HG3 . 50161 1 22 . 1 . 1 3 3 PRO HD2 H 1 3.950 . . . . . . . . 3 P HD2 . 50161 1 23 . 1 . 1 3 3 PRO HD3 H 1 3.682 . . . . . . . . 3 P HD3 . 50161 1 24 . 1 . 1 3 3 PRO CA C 13 63.032 . . . . . . . . 3 P CA . 50161 1 25 . 1 . 1 3 3 PRO CB C 13 32.142 . . . . . . . . 3 P CB . 50161 1 26 . 1 . 1 3 3 PRO CG C 13 27.512 . . . . . . . . 3 P CG . 50161 1 27 . 1 . 1 3 3 PRO CD C 13 51.034 . . . . . . . . 3 P CD . 50161 1 28 . 1 . 1 4 4 CYS H H 1 8.587 . . . . . . . . 4 C HN . 50161 1 29 . 1 . 1 4 4 CYS HA H 1 4.601 . . . . . . . . 4 C HA . 50161 1 30 . 1 . 1 4 4 CYS HB2 H 1 3.293 . . . . . . . . 4 C HB2 . 50161 1 31 . 1 . 1 4 4 CYS HB3 H 1 3.103 . . . . . . . . 4 C HB3 . 50161 1 32 . 1 . 1 4 4 CYS CA C 13 55.050 . . . . . . . . 4 C CA . 50161 1 33 . 1 . 1 4 4 CYS CB C 13 45.448 . . . . . . . . 4 C CB . 50161 1 34 . 1 . 1 4 4 CYS N N 15 119.093 . . . . . . . . 4 C N . 50161 1 35 . 1 . 1 5 5 GLY H H 1 8.803 . . . . . . . . 5 G HN . 50161 1 36 . 1 . 1 5 5 GLY HA2 H 1 4.127 . . . . . . . . 5 G HA1 . 50161 1 37 . 1 . 1 5 5 GLY HA3 H 1 3.682 . . . . . . . . 5 G HA2 . 50161 1 38 . 1 . 1 5 5 GLY CA C 13 45.791 . . . . . . . . 5 G CA . 50161 1 39 . 1 . 1 5 5 GLY N N 15 109.197 . . . . . . . . 5 G N . 50161 1 40 . 1 . 1 6 6 GLU H H 1 7.772 . . . . . . . . 6 E HN . 50161 1 41 . 1 . 1 6 6 GLU HA H 1 4.610 . . . . . . . . 6 E HA . 50161 1 42 . 1 . 1 6 6 GLU HB2 H 1 1.849 . . . . . . . . 6 E HB2 . 50161 1 43 . 1 . 1 6 6 GLU HB3 H 1 1.748 . . . . . . . . 6 E HB3 . 50161 1 44 . 1 . 1 6 6 GLU HG2 H 1 2.567 . . . . . . . . 6 E HG2 . 50161 1 45 . 1 . 1 6 6 GLU HG3 H 1 2.452 . . . . . . . . 6 E HG3 . 50161 1 46 . 1 . 1 6 6 GLU CA C 13 56.003 . . . . . . . . 6 E CA . 50161 1 47 . 1 . 1 6 6 GLU CB C 13 32.581 . . . . . . . . 6 E CB . 50161 1 48 . 1 . 1 6 6 GLU CG C 13 33.627 . . . . . . . . 6 E CG . 50161 1 49 . 1 . 1 6 6 GLU N N 15 118.194 . . . . . . . . 6 E N . 50161 1 50 . 1 . 1 7 7 SER H H 1 8.793 . . . . . . . . 7 S HN . 50161 1 51 . 1 . 1 7 7 SER HA H 1 4.740 . . . . . . . . 7 S HA . 50161 1 52 . 1 . 1 7 7 SER HB2 H 1 4.063 . . . . . . . . 7 S HB2 . 50161 1 53 . 1 . 1 7 7 SER HB3 H 1 3.938 . . . . . . . . 7 S HB3 . 50161 1 54 . 1 . 1 7 7 SER CA C 13 57.340 . . . . . . . . 7 S CA . 50161 1 55 . 1 . 1 7 7 SER CB C 13 64.796 . . . . . . . . 7 S CB . 50161 1 56 . 1 . 1 7 7 SER N N 15 119.438 . . . . . . . . 7 S N . 50161 1 57 . 1 . 1 8 8 CYS H H 1 8.162 . . . . . . . . 8 C HN . 50161 1 58 . 1 . 1 8 8 CYS HA H 1 5.307 . . . . . . . . 8 C HA . 50161 1 59 . 1 . 1 8 8 CYS HB2 H 1 3.277 . . . . . . . . 8 C HB2 . 50161 1 60 . 1 . 1 8 8 CYS HB3 H 1 3.186 . . . . . . . . 8 C HB3 . 50161 1 61 . 1 . 1 8 8 CYS CA C 13 55.243 . . . . . . . . 8 C CA . 50161 1 62 . 1 . 1 8 8 CYS CB C 13 46.106 . . . . . . . . 8 C CB . 50161 1 63 . 1 . 1 8 8 CYS N N 15 119.648 . . . . . . . . 8 C N . 50161 1 64 . 1 . 1 9 9 VAL H H 1 7.963 . . . . . . . . 9 V HN . 50161 1 65 . 1 . 1 9 9 VAL HA H 1 3.467 . . . . . . . . 9 V HA . 50161 1 66 . 1 . 1 9 9 VAL HB H 1 1.680 . . . . . . . . 9 V HB . 50161 1 67 . 1 . 1 9 9 VAL HG11 H 1 0.975 . . . . . . . . 9 V QG1 . 50161 1 68 . 1 . 1 9 9 VAL HG12 H 1 0.975 . . . . . . . . 9 V QG1 . 50161 1 69 . 1 . 1 9 9 VAL HG13 H 1 0.975 . . . . . . . . 9 V QG1 . 50161 1 70 . 1 . 1 9 9 VAL HG21 H 1 0.324 . . . . . . . . 9 V QG2 . 50161 1 71 . 1 . 1 9 9 VAL HG22 H 1 0.324 . . . . . . . . 9 V QG2 . 50161 1 72 . 1 . 1 9 9 VAL HG23 H 1 0.324 . . . . . . . . 9 V QG2 . 50161 1 73 . 1 . 1 9 9 VAL CA C 13 66.065 . . . . . . . . 9 V CA . 50161 1 74 . 1 . 1 9 9 VAL CB C 13 32.103 . . . . . . . . 9 V CB . 50161 1 75 . 1 . 1 9 9 VAL CG1 C 13 22.611 . . . . . . . . 9 V CG1 . 50161 1 76 . 1 . 1 9 9 VAL CG2 C 13 20.625 . . . . . . . . 9 V CG2 . 50161 1 77 . 1 . 1 9 9 VAL N N 15 121.905 . . . . . . . . 9 V N . 50161 1 78 . 1 . 1 10 10 TYR H H 1 8.269 . . . . . . . . 10 Y HN . 50161 1 79 . 1 . 1 10 10 TYR HA H 1 4.680 . . . . . . . . 10 Y HA . 50161 1 80 . 1 . 1 10 10 TYR HB2 H 1 3.256 . . . . . . . . 10 Y HB2 . 50161 1 81 . 1 . 1 10 10 TYR HB3 H 1 2.812 . . . . . . . . 10 Y HB3 . 50161 1 82 . 1 . 1 10 10 TYR HD1 H 1 7.149 . . . . . . . . 10 Y QD . 50161 1 83 . 1 . 1 10 10 TYR HD2 H 1 7.149 . . . . . . . . 10 Y QD . 50161 1 84 . 1 . 1 10 10 TYR HE1 H 1 6.831 . . . . . . . . 10 Y QE . 50161 1 85 . 1 . 1 10 10 TYR HE2 H 1 6.831 . . . . . . . . 10 Y QE . 50161 1 86 . 1 . 1 10 10 TYR CA C 13 58.020 . . . . . . . . 10 Y CA . 50161 1 87 . 1 . 1 10 10 TYR CB C 13 40.339 . . . . . . . . 10 Y CB . 50161 1 88 . 1 . 1 10 10 TYR N N 15 115.184 . . . . . . . . 10 Y N . 50161 1 89 . 1 . 1 11 11 ILE H H 1 7.558 . . . . . . . . 11 I HN . 50161 1 90 . 1 . 1 11 11 ILE HA H 1 4.675 . . . . . . . . 11 I HA . 50161 1 91 . 1 . 1 11 11 ILE HB H 1 1.893 . . . . . . . . 11 I HB . 50161 1 92 . 1 . 1 11 11 ILE HG12 H 1 1.453 . . . . . . . . 11 I HG12 . 50161 1 93 . 1 . 1 11 11 ILE HG13 H 1 1.096 . . . . . . . . 11 I HG13 . 50161 1 94 . 1 . 1 11 11 ILE HG21 H 1 1.001 . . . . . . . . 11 I QG2 . 50161 1 95 . 1 . 1 11 11 ILE HG22 H 1 1.001 . . . . . . . . 11 I QG2 . 50161 1 96 . 1 . 1 11 11 ILE HG23 H 1 1.001 . . . . . . . . 11 I QG2 . 50161 1 97 . 1 . 1 11 11 ILE HD11 H 1 0.908 . . . . . . . . 11 I QD1 . 50161 1 98 . 1 . 1 11 11 ILE HD12 H 1 0.908 . . . . . . . . 11 I QD1 . 50161 1 99 . 1 . 1 11 11 ILE HD13 H 1 0.908 . . . . . . . . 11 I QD1 . 50161 1 100 . 1 . 1 11 11 ILE CA C 13 58.337 . . . . . . . . 11 I CA . 50161 1 101 . 1 . 1 11 11 ILE CB C 13 40.583 . . . . . . . . 11 I CB . 50161 1 102 . 1 . 1 11 11 ILE CG1 C 13 26.150 . . . . . . . . 11 I CG1 . 50161 1 103 . 1 . 1 11 11 ILE CG2 C 13 17.890 . . . . . . . . 11 I CG2 . 50161 1 104 . 1 . 1 11 11 ILE CD1 C 13 13.558 . . . . . . . . 11 I CD1 . 50161 1 105 . 1 . 1 11 11 ILE N N 15 118.282 . . . . . . . . 11 I N . 50161 1 106 . 1 . 1 12 12 PRO HA H 1 4.390 . . . . . . . . 12 P HA . 50161 1 107 . 1 . 1 12 12 PRO HB2 H 1 2.280 . . . . . . . . 12 P HB2 . 50161 1 108 . 1 . 1 12 12 PRO HB3 H 1 1.570 . . . . . . . . 12 P HB3 . 50161 1 109 . 1 . 1 12 12 PRO HG2 H 1 1.871 . . . . . . . . 12 P QG . 50161 1 110 . 1 . 1 12 12 PRO HG3 H 1 1.871 . . . . . . . . 12 P QG . 50161 1 111 . 1 . 1 12 12 PRO HD2 H 1 3.750 . . . . . . . . 12 P HD2 . 50161 1 112 . 1 . 1 12 12 PRO HD3 H 1 3.517 . . . . . . . . 12 P HD3 . 50161 1 113 . 1 . 1 12 12 PRO CA C 13 62.264 . . . . . . . . 12 P CA . 50161 1 114 . 1 . 1 12 12 PRO CB C 13 32.539 . . . . . . . . 12 P CB . 50161 1 115 . 1 . 1 12 12 PRO CG C 13 27.481 . . . . . . . . 12 P CG . 50161 1 116 . 1 . 1 12 12 PRO CD C 13 50.926 . . . . . . . . 12 P CD . 50161 1 117 . 1 . 1 13 13 CYS H H 1 8.544 . . . . . . . . 13 C HN . 50161 1 118 . 1 . 1 13 13 CYS HA H 1 4.241 . . . . . . . . 13 C HA . 50161 1 119 . 1 . 1 13 13 CYS HB2 H 1 2.978 . . . . . . . . 13 C HB2 . 50161 1 120 . 1 . 1 13 13 CYS HB3 H 1 2.715 . . . . . . . . 13 C HB3 . 50161 1 121 . 1 . 1 13 13 CYS CA C 13 57.204 . . . . . . . . 13 C CA . 50161 1 122 . 1 . 1 13 13 CYS CB C 13 41.194 . . . . . . . . 13 C CB . 50161 1 123 . 1 . 1 13 13 CYS N N 15 117.886 . . . . . . . . 13 C N . 50161 1 124 . 1 . 1 14 14 PHE HA H 1 4.538 . . . . . . . . 14 F HA . 50161 1 125 . 1 . 1 14 14 PHE HB2 H 1 3.353 . . . . . . . . 14 F HB2 . 50161 1 126 . 1 . 1 14 14 PHE HB3 H 1 3.198 . . . . . . . . 14 F HB3 . 50161 1 127 . 1 . 1 14 14 PHE HD1 H 1 7.333 . . . . . . . . 14 F QD . 50161 1 128 . 1 . 1 14 14 PHE HD2 H 1 7.333 . . . . . . . . 14 F QD . 50161 1 129 . 1 . 1 14 14 PHE HE1 H 1 7.392 . . . . . . . . 14 F QE . 50161 1 130 . 1 . 1 14 14 PHE HE2 H 1 7.392 . . . . . . . . 14 F QE . 50161 1 131 . 1 . 1 14 14 PHE CA C 13 60.086 . . . . . . . . 14 F CA . 50161 1 132 . 1 . 1 14 14 PHE CB C 13 38.269 . . . . . . . . 14 F CB . 50161 1 133 . 1 . 1 15 15 THR HA H 1 4.133 . . . . . . . . 15 T HA . 50161 1 134 . 1 . 1 15 15 THR HB H 1 4.480 . . . . . . . . 15 T HB . 50161 1 135 . 1 . 1 15 15 THR HG21 H 1 1.220 . . . . . . . . 15 T QG2 . 50161 1 136 . 1 . 1 15 15 THR HG22 H 1 1.220 . . . . . . . . 15 T QG2 . 50161 1 137 . 1 . 1 15 15 THR HG23 H 1 1.220 . . . . . . . . 15 T QG2 . 50161 1 138 . 1 . 1 15 15 THR CA C 13 63.833 . . . . . . . . 15 T CA . 50161 1 139 . 1 . 1 15 15 THR CB C 13 69.057 . . . . . . . . 15 T CB . 50161 1 140 . 1 . 1 15 15 THR CG2 C 13 21.937 . . . . . . . . 15 T CG2 . 50161 1 141 . 1 . 1 16 16 ALA H H 1 7.683 . . . . . . . . 16 A HN . 50161 1 142 . 1 . 1 16 16 ALA HA H 1 4.580 . . . . . . . . 16 A HA . 50161 1 143 . 1 . 1 16 16 ALA HB1 H 1 1.416 . . . . . . . . 16 A HB . 50161 1 144 . 1 . 1 16 16 ALA HB2 H 1 1.416 . . . . . . . . 16 A HB . 50161 1 145 . 1 . 1 16 16 ALA HB3 H 1 1.416 . . . . . . . . 16 A HB . 50161 1 146 . 1 . 1 16 16 ALA CA C 13 54.122 . . . . . . . . 16 A CA . 50161 1 147 . 1 . 1 16 16 ALA CB C 13 18.971 . . . . . . . . 16 A CB . 50161 1 148 . 1 . 1 16 16 ALA N N 15 126.599 . . . . . . . . 16 A N . 50161 1 149 . 1 . 1 17 17 ALA H H 1 7.920 . . . . . . . . 17 A HN . 50161 1 150 . 1 . 1 17 17 ALA HA H 1 4.313 . . . . . . . . 17 A HA . 50161 1 151 . 1 . 1 17 17 ALA HB1 H 1 1.408 . . . . . . . . 17 A HB . 50161 1 152 . 1 . 1 17 17 ALA HB2 H 1 1.408 . . . . . . . . 17 A HB . 50161 1 153 . 1 . 1 17 17 ALA HB3 H 1 1.408 . . . . . . . . 17 A HB . 50161 1 154 . 1 . 1 17 17 ALA CA C 13 53.222 . . . . . . . . 17 A CA . 50161 1 155 . 1 . 1 17 17 ALA N N 15 120.875 . . . . . . . . 17 A N . 50161 1 156 . 1 . 1 18 18 ILE H H 1 7.632 . . . . . . . . 18 I HN . 50161 1 157 . 1 . 1 18 18 ILE HA H 1 4.256 . . . . . . . . 18 I HA . 50161 1 158 . 1 . 1 18 18 ILE HB H 1 2.040 . . . . . . . . 18 I HB . 50161 1 159 . 1 . 1 18 18 ILE HG12 H 1 1.545 . . . . . . . . 18 I HG12 . 50161 1 160 . 1 . 1 18 18 ILE HG13 H 1 1.169 . . . . . . . . 18 I HG13 . 50161 1 161 . 1 . 1 18 18 ILE HG21 H 1 0.904 . . . . . . . . 18 I QG2 . 50161 1 162 . 1 . 1 18 18 ILE HG22 H 1 0.904 . . . . . . . . 18 I QG2 . 50161 1 163 . 1 . 1 18 18 ILE HG23 H 1 0.904 . . . . . . . . 18 I QG2 . 50161 1 164 . 1 . 1 18 18 ILE CA C 13 61.750 . . . . . . . . 18 I CA . 50161 1 165 . 1 . 1 18 18 ILE CB C 13 38.103 . . . . . . . . 18 I CB . 50161 1 166 . 1 . 1 18 18 ILE CG1 C 13 27.907 . . . . . . . . 18 I CG1 . 50161 1 167 . 1 . 1 18 18 ILE CG2 C 13 17.468 . . . . . . . . 18 I CG2 . 50161 1 168 . 1 . 1 19 19 GLY H H 1 8.246 . . . . . . . . 19 G HN . 50161 1 169 . 1 . 1 19 19 GLY HA2 H 1 4.258 . . . . . . . . 19 G HA1 . 50161 1 170 . 1 . 1 19 19 GLY HA3 H 1 3.790 . . . . . . . . 19 G HA2 . 50161 1 171 . 1 . 1 19 19 GLY CA C 13 45.411 . . . . . . . . 19 G CA . 50161 1 172 . 1 . 1 19 19 GLY N N 15 107.416 . . . . . . . . 19 G N . 50161 1 173 . 1 . 1 20 20 CYS H H 1 8.005 . . . . . . . . 20 C HN . 50161 1 174 . 1 . 1 20 20 CYS HA H 1 5.019 . . . . . . . . 20 C HA . 50161 1 175 . 1 . 1 20 20 CYS HB2 H 1 3.563 . . . . . . . . 20 C HB2 . 50161 1 176 . 1 . 1 20 20 CYS HB3 H 1 2.568 . . . . . . . . 20 C HB3 . 50161 1 177 . 1 . 1 20 20 CYS CA C 13 57.731 . . . . . . . . 20 C CA . 50161 1 178 . 1 . 1 20 20 CYS CB C 13 48.378 . . . . . . . . 20 C CB . 50161 1 179 . 1 . 1 20 20 CYS N N 15 118.274 . . . . . . . . 20 C N . 50161 1 180 . 1 . 1 21 21 SER H H 1 9.523 . . . . . . . . 21 S HN . 50161 1 181 . 1 . 1 21 21 SER HA H 1 4.739 . . . . . . . . 21 S HA . 50161 1 182 . 1 . 1 21 21 SER HB2 H 1 3.858 . . . . . . . . 21 S QB . 50161 1 183 . 1 . 1 21 21 SER HB3 H 1 3.858 . . . . . . . . 21 S QB . 50161 1 184 . 1 . 1 21 21 SER CA C 13 57.352 . . . . . . . . 21 S CA . 50161 1 185 . 1 . 1 21 21 SER CB C 13 65.798 . . . . . . . . 21 S CB . 50161 1 186 . 1 . 1 21 21 SER N N 15 116.283 . . . . . . . . 21 S N . 50161 1 187 . 1 . 1 22 22 CYS H H 1 8.893 . . . . . . . . 22 C HN . 50161 1 188 . 1 . 1 22 22 CYS HA H 1 4.687 . . . . . . . . 22 C HA . 50161 1 189 . 1 . 1 22 22 CYS HB2 H 1 3.181 . . . . . . . . 22 C HB2 . 50161 1 190 . 1 . 1 22 22 CYS HB3 H 1 3.105 . . . . . . . . 22 C HB3 . 50161 1 191 . 1 . 1 22 22 CYS CA C 13 56.430 . . . . . . . . 22 C CA . 50161 1 192 . 1 . 1 22 22 CYS CB C 13 41.433 . . . . . . . . 22 C CB . 50161 1 193 . 1 . 1 22 22 CYS N N 15 124.171 . . . . . . . . 22 C N . 50161 1 194 . 1 . 1 23 23 LYS H H 1 9.579 . . . . . . . . 23 K HN . 50161 1 195 . 1 . 1 23 23 LYS HA H 1 4.620 . . . . . . . . 23 K HA . 50161 1 196 . 1 . 1 23 23 LYS HB2 H 1 1.825 . . . . . . . . 23 K QB . 50161 1 197 . 1 . 1 23 23 LYS HB3 H 1 1.825 . . . . . . . . 23 K QB . 50161 1 198 . 1 . 1 23 23 LYS HG2 H 1 1.400 . . . . . . . . 23 K HG2 . 50161 1 199 . 1 . 1 23 23 LYS HG3 H 1 1.267 . . . . . . . . 23 K HG3 . 50161 1 200 . 1 . 1 23 23 LYS HD2 H 1 1.489 . . . . . . . . 23 K HD2 . 50161 1 201 . 1 . 1 23 23 LYS HD3 H 1 1.403 . . . . . . . . 23 K HD3 . 50161 1 202 . 1 . 1 23 23 LYS HE2 H 1 2.777 . . . . . . . . 23 K QE . 50161 1 203 . 1 . 1 23 23 LYS HE3 H 1 2.777 . . . . . . . . 23 K QE . 50161 1 204 . 1 . 1 23 23 LYS HZ1 H 1 7.365 . . . . . . . . 23 K QZ . 50161 1 205 . 1 . 1 23 23 LYS HZ2 H 1 7.365 . . . . . . . . 23 K QZ . 50161 1 206 . 1 . 1 23 23 LYS HZ3 H 1 7.365 . . . . . . . . 23 K QZ . 50161 1 207 . 1 . 1 23 23 LYS CA C 13 56.868 . . . . . . . . 23 K CA . 50161 1 208 . 1 . 1 23 23 LYS CB C 13 34.224 . . . . . . . . 23 K CB . 50161 1 209 . 1 . 1 23 23 LYS CG C 13 24.501 . . . . . . . . 23 K CG . 50161 1 210 . 1 . 1 23 23 LYS CD C 13 29.075 . . . . . . . . 23 K CD . 50161 1 211 . 1 . 1 23 23 LYS CE C 13 42.047 . . . . . . . . 23 K CE . 50161 1 212 . 1 . 1 23 23 LYS N N 15 133.445 . . . . . . . . 23 K N . 50161 1 213 . 1 . 1 24 24 SER H H 1 9.287 . . . . . . . . 24 S HN . 50161 1 214 . 1 . 1 24 24 SER HA H 1 3.937 . . . . . . . . 24 S HA . 50161 1 215 . 1 . 1 24 24 SER HB2 H 1 3.869 . . . . . . . . 24 S HB2 . 50161 1 216 . 1 . 1 24 24 SER HB3 H 1 4.081 . . . . . . . . 24 S HB3 . 50161 1 217 . 1 . 1 24 24 SER CA C 13 58.941 . . . . . . . . 24 S CA . 50161 1 218 . 1 . 1 24 24 SER CB C 13 61.928 . . . . . . . . 24 S CB . 50161 1 219 . 1 . 1 24 24 SER N N 15 122.132 . . . . . . . . 24 S N . 50161 1 220 . 1 . 1 25 25 LYS H H 1 8.236 . . . . . . . . 25 K HN . 50161 1 221 . 1 . 1 25 25 LYS HA H 1 3.523 . . . . . . . . 25 K HA . 50161 1 222 . 1 . 1 25 25 LYS HB2 H 1 2.280 . . . . . . . . 25 K HB2 . 50161 1 223 . 1 . 1 25 25 LYS HB3 H 1 1.934 . . . . . . . . 25 K HB3 . 50161 1 224 . 1 . 1 25 25 LYS HG2 H 1 1.298 . . . . . . . . 25 K QG . 50161 1 225 . 1 . 1 25 25 LYS HG3 H 1 1.298 . . . . . . . . 25 K QG . 50161 1 226 . 1 . 1 25 25 LYS HD2 H 1 1.607 . . . . . . . . 25 K HD2 . 50161 1 227 . 1 . 1 25 25 LYS HD3 H 1 1.669 . . . . . . . . 25 K HD3 . 50161 1 228 . 1 . 1 25 25 LYS HE2 H 1 2.955 . . . . . . . . 25 K QE . 50161 1 229 . 1 . 1 25 25 LYS HE3 H 1 2.955 . . . . . . . . 25 K QE . 50161 1 230 . 1 . 1 25 25 LYS HZ1 H 1 7.538 . . . . . . . . 25 K QZ . 50161 1 231 . 1 . 1 25 25 LYS HZ2 H 1 7.538 . . . . . . . . 25 K QZ . 50161 1 232 . 1 . 1 25 25 LYS HZ3 H 1 7.538 . . . . . . . . 25 K QZ . 50161 1 233 . 1 . 1 25 25 LYS CA C 13 59.771 . . . . . . . . 25 K CA . 50161 1 234 . 1 . 1 25 25 LYS CB C 13 29.891 . . . . . . . . 25 K CB . 50161 1 235 . 1 . 1 25 25 LYS CG C 13 25.810 . . . . . . . . 25 K CG . 50161 1 236 . 1 . 1 25 25 LYS CD C 13 29.627 . . . . . . . . 25 K CD . 50161 1 237 . 1 . 1 25 25 LYS CE C 13 42.378 . . . . . . . . 25 K CE . 50161 1 238 . 1 . 1 26 26 VAL H H 1 8.027 . . . . . . . . 26 V HN . 50161 1 239 . 1 . 1 26 26 VAL HA H 1 4.286 . . . . . . . . 26 V HA . 50161 1 240 . 1 . 1 26 26 VAL HB H 1 2.056 . . . . . . . . 26 V HB . 50161 1 241 . 1 . 1 26 26 VAL HG11 H 1 0.959 . . . . . . . . 26 V QG1 . 50161 1 242 . 1 . 1 26 26 VAL HG12 H 1 0.959 . . . . . . . . 26 V QG1 . 50161 1 243 . 1 . 1 26 26 VAL HG13 H 1 0.959 . . . . . . . . 26 V QG1 . 50161 1 244 . 1 . 1 26 26 VAL HG21 H 1 0.624 . . . . . . . . 26 V QG2 . 50161 1 245 . 1 . 1 26 26 VAL HG22 H 1 0.624 . . . . . . . . 26 V QG2 . 50161 1 246 . 1 . 1 26 26 VAL HG23 H 1 0.624 . . . . . . . . 26 V QG2 . 50161 1 247 . 1 . 1 26 26 VAL CA C 13 62.166 . . . . . . . . 26 V CA . 50161 1 248 . 1 . 1 26 26 VAL CB C 13 35.542 . . . . . . . . 26 V CB . 50161 1 249 . 1 . 1 26 26 VAL CG1 C 13 21.967 . . . . . . . . 26 V CG1 . 50161 1 250 . 1 . 1 26 26 VAL CG2 C 13 22.041 . . . . . . . . 26 V CG2 . 50161 1 251 . 1 . 1 26 26 VAL N N 15 124.425 . . . . . . . . 26 V N . 50161 1 252 . 1 . 1 27 27 CYS H H 1 7.982 . . . . . . . . 27 C HN . 50161 1 253 . 1 . 1 27 27 CYS HA H 1 5.093 . . . . . . . . 27 C HA . 50161 1 254 . 1 . 1 27 27 CYS HB2 H 1 3.032 . . . . . . . . 27 C HB2 . 50161 1 255 . 1 . 1 27 27 CYS HB3 H 1 2.726 . . . . . . . . 27 C HB3 . 50161 1 256 . 1 . 1 27 27 CYS CA C 13 55.831 . . . . . . . . 27 C CA . 50161 1 257 . 1 . 1 27 27 CYS CB C 13 43.174 . . . . . . . . 27 C CB . 50161 1 258 . 1 . 1 27 27 CYS N N 15 122.985 . . . . . . . . 27 C N . 50161 1 259 . 1 . 1 28 28 TYR H H 1 9.777 . . . . . . . . 28 Y HN . 50161 1 260 . 1 . 1 28 28 TYR HA H 1 5.215 . . . . . . . . 28 Y HA . 50161 1 261 . 1 . 1 28 28 TYR HB2 H 1 2.833 . . . . . . . . 28 Y QB . 50161 1 262 . 1 . 1 28 28 TYR HB3 H 1 2.833 . . . . . . . . 28 Y QB . 50161 1 263 . 1 . 1 28 28 TYR HE1 H 1 6.831 . . . . . . . . 28 Y QE . 50161 1 264 . 1 . 1 28 28 TYR HE2 H 1 6.831 . . . . . . . . 28 Y QE . 50161 1 265 . 1 . 1 28 28 TYR CA C 13 58.670 . . . . . . . . 28 Y CA . 50161 1 266 . 1 . 1 28 28 TYR CB C 13 45.279 . . . . . . . . 28 Y CB . 50161 1 267 . 1 . 1 28 28 TYR N N 15 126.823 . . . . . . . . 28 Y N . 50161 1 268 . 1 . 1 29 29 LYS H H 1 9.358 . . . . . . . . 29 K HN . 50161 1 269 . 1 . 1 29 29 LYS HA H 1 4.655 . . . . . . . . 29 K HA . 50161 1 270 . 1 . 1 29 29 LYS HB2 H 1 1.946 . . . . . . . . 29 K HB2 . 50161 1 271 . 1 . 1 29 29 LYS HB3 H 1 1.947 . . . . . . . . 29 K HB3 . 50161 1 272 . 1 . 1 29 29 LYS HG2 H 1 1.256 . . . . . . . . 29 K HG2 . 50161 1 273 . 1 . 1 29 29 LYS HG3 H 1 1.414 . . . . . . . . 29 K HG3 . 50161 1 274 . 1 . 1 29 29 LYS HD2 H 1 1.730 . . . . . . . . 29 K HD2 . 50161 1 275 . 1 . 1 29 29 LYS HD3 H 1 1.665 . . . . . . . . 29 K HD3 . 50161 1 276 . 1 . 1 29 29 LYS HE2 H 1 3.005 . . . . . . . . 29 K QE . 50161 1 277 . 1 . 1 29 29 LYS HE3 H 1 3.005 . . . . . . . . 29 K QE . 50161 1 278 . 1 . 1 29 29 LYS HZ1 H 1 7.577 . . . . . . . . 29 K QZ . 50161 1 279 . 1 . 1 29 29 LYS HZ2 H 1 7.577 . . . . . . . . 29 K QZ . 50161 1 280 . 1 . 1 29 29 LYS HZ3 H 1 7.577 . . . . . . . . 29 K QZ . 50161 1 281 . 1 . 1 29 29 LYS CA C 13 56.389 . . . . . . . . 29 K CA . 50161 1 282 . 1 . 1 29 29 LYS CB C 13 35.211 . . . . . . . . 29 K CB . 50161 1 283 . 1 . 1 29 29 LYS CG C 13 25.016 . . . . . . . . 29 K CG . 50161 1 284 . 1 . 1 29 29 LYS CD C 13 29.719 . . . . . . . . 29 K CD . 50161 1 285 . 1 . 1 29 29 LYS CE C 13 42.315 . . . . . . . . 29 K CE . 50161 1 286 . 1 . 1 29 29 LYS N N 15 122.035 . . . . . . . . 29 K N . 50161 1 287 . 1 . 1 30 30 ASN H H 1 9.692 . . . . . . . . 30 N HN . 50161 1 288 . 1 . 1 30 30 ASN HA H 1 4.416 . . . . . . . . 30 N HA . 50161 1 289 . 1 . 1 30 30 ASN HB2 H 1 3.222 . . . . . . . . 30 N HB2 . 50161 1 290 . 1 . 1 30 30 ASN HB3 H 1 2.957 . . . . . . . . 30 N HB3 . 50161 1 291 . 1 . 1 30 30 ASN HD21 H 1 7.044 . . . . . . . . 30 N HD21 . 50161 1 292 . 1 . 1 30 30 ASN HD22 H 1 7.783 . . . . . . . . 30 N HD22 . 50161 1 293 . 1 . 1 30 30 ASN CA C 13 54.676 . . . . . . . . 30 N CA . 50161 1 294 . 1 . 1 30 30 ASN CB C 13 37.602 . . . . . . . . 30 N CB . 50161 1 295 . 1 . 1 30 30 ASN N N 15 127.305 . . . . . . . . 30 N N . 50161 1 296 . 1 . 1 30 30 ASN ND2 N 15 112.861 . . . . . . . . 30 N ND2 . 50161 1 stop_ save_