data_52315 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52315 _Entry.Title ; Ancy-b, Ancestral Bracelet cyclotide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-02-07 _Entry.Accession_date 2024-02-07 _Entry.Last_release_date 2024-02-08 _Entry.Original_release_date 2024-02-08 _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 Zhihao Jiang . . . 0000-0002-6727-6613 52315 2 Yen-Hua Huang . . . . 52315 3 Quentin Kaas . . . . 52315 4 David Craik . J. . . 52315 5 Conan Wang . K. . . 52315 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52315 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 44 52315 '1H chemical shifts' 134 52315 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-09-24 . original BMRB . 52315 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52314 'AcMo, Ancestral Mobius cyclotide' 52315 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52315 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38632079 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure and Activity of Reconstructed Pseudo-Ancestral Cyclotides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemMedChem _Citation.Journal_name_full . _Citation.Journal_volume 19 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1860-7187 _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 e202400124 _Citation.Page_last e202400124 _Citation.Year 2024 _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 Zhihao Jiang . . . . 52315 1 2 Yen-Hua Huang . . . . 52315 1 3 Quentin Kaas . . . . 52315 1 4 David Craik . J. . . 52315 1 5 Conan Wang . K. . . 52315 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52315 _Assembly.ID 1 _Assembly.Name Ancy-b _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 Ancy-b 1 $entity_1 . . yes native no no . . . 52315 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 4 4 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . . . 52315 1 2 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 52315 1 3 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 52315 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52315 _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 ; GIPCGESCVYIPCITAAIGC SCKNKVCYRN ; _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 . _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 . 52315 1 2 . ILE . 52315 1 3 . PRO . 52315 1 4 . CYS . 52315 1 5 . GLY . 52315 1 6 . GLU . 52315 1 7 . SER . 52315 1 8 . CYS . 52315 1 9 . VAL . 52315 1 10 . TYR . 52315 1 11 . ILE . 52315 1 12 . PRO . 52315 1 13 . CYS . 52315 1 14 . ILE . 52315 1 15 . THR . 52315 1 16 . ALA . 52315 1 17 . ALA . 52315 1 18 . ILE . 52315 1 19 . GLY . 52315 1 20 . CYS . 52315 1 21 . SER . 52315 1 22 . CYS . 52315 1 23 . LYS . 52315 1 24 . ASN . 52315 1 25 . LYS . 52315 1 26 . VAL . 52315 1 27 . CYS . 52315 1 28 . TYR . 52315 1 29 . ARG . 52315 1 30 . ASN . 52315 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 52315 1 . ILE 2 2 52315 1 . PRO 3 3 52315 1 . CYS 4 4 52315 1 . GLY 5 5 52315 1 . GLU 6 6 52315 1 . SER 7 7 52315 1 . CYS 8 8 52315 1 . VAL 9 9 52315 1 . TYR 10 10 52315 1 . ILE 11 11 52315 1 . PRO 12 12 52315 1 . CYS 13 13 52315 1 . ILE 14 14 52315 1 . THR 15 15 52315 1 . ALA 16 16 52315 1 . ALA 17 17 52315 1 . ILE 18 18 52315 1 . GLY 19 19 52315 1 . CYS 20 20 52315 1 . SER 21 21 52315 1 . CYS 22 22 52315 1 . LYS 23 23 52315 1 . ASN 24 24 52315 1 . LYS 25 25 52315 1 . VAL 26 26 52315 1 . CYS 27 27 52315 1 . TYR 28 28 52315 1 . ARG 29 29 52315 1 . ASN 30 30 52315 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 52315 _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 . . Synthetic . . . . . . . . . . . . . . . . . . . . . . 52315 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 52315 _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' . . . . . . . . . . . . . . . . 52315 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52315 _Sample.ID 1 _Sample.Name Ancy-b _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 Ancy-b 'natural abundance' . . 1 $entity_1 . . 1.77 . . mg . . . . 52315 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52315 1 3 DSS 'natural abundance' . . . . . . 0.2 . . % . . . . 52315 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 52315 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'condition 1' _Sample_condition_list.Details 'temperature: 298-365 K' 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 3.56 . pH 52315 1 pressure 1 . atm 52315 1 temperature 331.5 33.5 K 52315 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52315 _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' . 52315 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 52315 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52315 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 500' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 52315 _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 . . . . . . . . . . . . . . . . . 52315 1 2 '2D 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52315 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52315 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52315 1 5 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 'Thermal stability data' 52315 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 52315 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Ancy-b chemical shift' _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 0.00 na indirect 0.251449530 . . . . . 52315 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52315 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52315 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 52315 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Ancy-b chemical shift' _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' . . . 52315 1 2 '2D 1H-13C HMQC' . . . 52315 1 3 '2D 1H-1H TOCSY' . . . 52315 1 4 '2D 1H-1H NOESY' . . . 52315 1 5 '1D 1H' . . . 52315 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 . . 52315 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 8.602419777 0 . 1 . . . . . 1 GLY H . 52315 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.137729182 0.002400162 . 2 . . . . . 1 GLY HA2 . 52315 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.45487726 0.00127245 . 2 . . . . . 1 GLY HA3 . 52315 1 4 . 1 . 1 1 1 GLY CA C 13 42.61974522 0 . 1 . . . . . 1 GLY CA . 52315 1 5 . 1 . 1 2 2 ILE H H 1 8.073535184 0.001505303 . 1 . . . . . 2 ILE H . 52315 1 6 . 1 . 1 2 2 ILE HA H 1 4.814852319 0 . 1 . . . . . 2 ILE HA . 52315 1 7 . 1 . 1 2 2 ILE HB H 1 2.176071307 0 . 1 . . . . . 2 ILE HB . 52315 1 8 . 1 . 1 2 2 ILE HG12 H 1 1.556700783 0 . 2 . . . . . 2 ILE HG12 . 52315 1 9 . 1 . 1 2 2 ILE HG13 H 1 1.298263121 0 . 2 . . . . . 2 ILE HG13 . 52315 1 10 . 1 . 1 2 2 ILE HD11 H 1 1.028669954 0 . 1 . . . . . 2 ILE HD11 . 52315 1 11 . 1 . 1 2 2 ILE HD12 H 1 1.028669954 0 . 1 . . . . . 2 ILE HD11 . 52315 1 12 . 1 . 1 2 2 ILE HD13 H 1 1.028669954 0 . 1 . . . . . 2 ILE HD11 . 52315 1 13 . 1 . 1 2 2 ILE CB C 13 36.61447706 0 . 1 . . . . . 2 ILE CB . 52315 1 14 . 1 . 1 3 3 PRO HA H 1 4.157773589 0.00098738 . 1 . . . . . 3 PRO HA . 52315 1 15 . 1 . 1 3 3 PRO HB2 H 1 2.074117178 0 . 2 . . . . . 3 PRO HB2 . 52315 1 16 . 1 . 1 3 3 PRO HB3 H 1 1.972636398 0.000707925 . 2 . . . . . 3 PRO HB3 . 52315 1 17 . 1 . 1 3 3 PRO HG2 H 1 2.161390517 0.000235729 . 2 . . . . . 3 PRO HG2 . 52315 1 18 . 1 . 1 3 3 PRO HG3 H 1 1.882114378 0.001289747 . 2 . . . . . 3 PRO HG3 . 52315 1 19 . 1 . 1 3 3 PRO HD2 H 1 4.08426169 0.001532273 . 2 . . . . . 3 PRO HD2 . 52315 1 20 . 1 . 1 3 3 PRO HD3 H 1 3.855373239 0.000483233 . 2 . . . . . 3 PRO HD3 . 52315 1 21 . 1 . 1 3 3 PRO CA C 13 60.7409064 0 . 1 . . . . . 3 PRO CA . 52315 1 22 . 1 . 1 3 3 PRO CD C 13 48.87203788 0.006562035 . 1 . . . . . 3 PRO CD . 52315 1 23 . 1 . 1 4 4 CYS H H 1 8.535410556 0.000485125 . 1 . . . . . 4 CYS H . 52315 1 24 . 1 . 1 4 4 CYS HA H 1 4.552071385 0.001005312 . 1 . . . . . 4 CYS HA . 52315 1 25 . 1 . 1 4 4 CYS HB2 H 1 3.228168898 0.001477567 . 2 . . . . . 4 CYS HB2 . 52315 1 26 . 1 . 1 4 4 CYS HB3 H 1 3.077336331 0.00018948 . 2 . . . . . 4 CYS HB3 . 52315 1 27 . 1 . 1 4 4 CYS CA C 13 53.98805278 0 . 1 . . . . . 4 CYS CA . 52315 1 28 . 1 . 1 4 4 CYS CB C 13 42.80986731 0.014094592 . 1 . . . . . 4 CYS CB . 52315 1 29 . 1 . 1 5 5 GLY H H 1 8.854584574 0.000308621 . 1 . . . . . 5 GLY H . 52315 1 30 . 1 . 1 5 5 GLY HA2 H 1 4.083348076 0.002817091 . 2 . . . . . 5 GLY HA2 . 52315 1 31 . 1 . 1 5 5 GLY HA3 H 1 3.656114317 0.000502976 . 2 . . . . . 5 GLY HA3 . 52315 1 32 . 1 . 1 5 5 GLY CA C 13 42.9717397 0.015222159 . 1 . . . . . 5 GLY CA . 52315 1 33 . 1 . 1 6 6 GLU H H 1 7.798205618 0.000776405 . 1 . . . . . 6 GLU H . 52315 1 34 . 1 . 1 6 6 GLU HA H 1 4.569172703 0.00013942 . 1 . . . . . 6 GLU HA . 52315 1 35 . 1 . 1 6 6 GLU HB2 H 1 1.75617115 0.000139429 . 2 . . . . . 6 GLU HB2 . 52315 1 36 . 1 . 1 6 6 GLU HB3 H 1 2.41824787 0 . 2 . . . . . 6 GLU HB3 . 52315 1 37 . 1 . 1 6 6 GLU HG2 H 1 2.570738709 0.00073451 . 2 . . . . . 6 GLU HG2 . 52315 1 38 . 1 . 1 6 6 GLU HG3 H 1 2.418413455 0.000165585 . 2 . . . . . 6 GLU HG3 . 52315 1 39 . 1 . 1 6 6 GLU CA C 13 53.98805278 0 . 1 . . . . . 6 GLU CA . 52315 1 40 . 1 . 1 6 6 GLU CB C 13 30.05465776 0 . 1 . . . . . 6 GLU CB . 52315 1 41 . 1 . 1 6 6 GLU CG C 13 31.32282106 0.01908106 . 1 . . . . . 6 GLU CG . 52315 1 42 . 1 . 1 7 7 SER H H 1 8.789342054 0.000844092 . 1 . . . . . 7 SER H . 52315 1 43 . 1 . 1 7 7 SER HA H 1 4.689138795 0.001537614 . 1 . . . . . 7 SER HA . 52315 1 44 . 1 . 1 7 7 SER HB2 H 1 3.928568698 0.000912719 . 2 . . . . . 7 SER HB2 . 52315 1 45 . 1 . 1 7 7 SER HB3 H 1 4.026028425 0.002670505 . 2 . . . . . 7 SER HB3 . 52315 1 46 . 1 . 1 7 7 SER CA C 13 53.90218242 0 . 1 . . . . . 7 SER CA . 52315 1 47 . 1 . 1 7 7 SER CB C 13 62.1398914 0 . 1 . . . . . 7 SER CB . 52315 1 48 . 1 . 1 8 8 CYS H H 1 8.135220362 0.000443683 . 1 . . . . . 8 CYS H . 52315 1 49 . 1 . 1 8 8 CYS HA H 1 5.247917711 0 . 1 . . . . . 8 CYS HA . 52315 1 50 . 1 . 1 8 8 CYS HB2 H 1 3.271003743 0 . 2 . . . . . 8 CYS HB2 . 52315 1 51 . 1 . 1 8 8 CYS HB3 H 1 3.120164814 0 . 2 . . . . . 8 CYS HB3 . 52315 1 52 . 1 . 1 8 8 CYS CA C 13 52.22800645 0 . 1 . . . . . 8 CYS CA . 52315 1 53 . 1 . 1 8 8 CYS CB C 13 43.45184775 0 . 1 . . . . . 8 CYS CB . 52315 1 54 . 1 . 1 9 9 VAL H H 1 8.031537037 0.000148791 . 1 . . . . . 9 VAL H . 52315 1 55 . 1 . 1 9 9 VAL HA H 1 3.441996566 0.000644379 . 1 . . . . . 9 VAL HA . 52315 1 56 . 1 . 1 9 9 VAL HB H 1 1.688740398 0.001627952 . 1 . . . . . 9 VAL HB . 52315 1 57 . 1 . 1 9 9 VAL HG11 H 1 0.960067774 0.003025678 . 2 . . . . . 9 VAL HG11 . 52315 1 58 . 1 . 1 9 9 VAL HG12 H 1 0.960067774 0.003025678 . 2 . . . . . 9 VAL HG11 . 52315 1 59 . 1 . 1 9 9 VAL HG13 H 1 0.960067774 0.003025678 . 2 . . . . . 9 VAL HG11 . 52315 1 60 . 1 . 1 9 9 VAL HG21 H 1 0.316492004 0.0000241 . 2 . . . . . 9 VAL HG21 . 52315 1 61 . 1 . 1 9 9 VAL HG22 H 1 0.316492004 0.0000241 . 2 . . . . . 9 VAL HG21 . 52315 1 62 . 1 . 1 9 9 VAL HG23 H 1 0.316492004 0.0000241 . 2 . . . . . 9 VAL HG21 . 52315 1 63 . 1 . 1 9 9 VAL CA C 13 63.1059078 0 . 1 . . . . . 9 VAL CA . 52315 1 64 . 1 . 1 9 9 VAL CB C 13 29.21609882 0 . 1 . . . . . 9 VAL CB . 52315 1 65 . 1 . 1 9 9 VAL CG1 C 13 19.75362397 0 . 2 . . . . . 9 VAL CG1 . 52315 1 66 . 1 . 1 9 9 VAL CG2 C 13 17.92443045 0 . 2 . . . . . 9 VAL CG2 . 52315 1 67 . 1 . 1 10 10 TYR H H 1 8.273228578 0.000462268 . 1 . . . . . 10 TYR H . 52315 1 68 . 1 . 1 10 10 TYR HA H 1 4.654732867 0 . 1 . . . . . 10 TYR HA . 52315 1 69 . 1 . 1 10 10 TYR HB2 H 1 3.261267278 0 . 2 . . . . . 10 TYR HB2 . 52315 1 70 . 1 . 1 10 10 TYR HB3 H 1 2.817319106 0 . 2 . . . . . 10 TYR HB3 . 52315 1 71 . 1 . 1 10 10 TYR CA C 13 55.67863183 0 . 1 . . . . . 10 TYR CA . 52315 1 72 . 1 . 1 10 10 TYR CB C 13 37.35322349 0.00865065 . 1 . . . . . 10 TYR CB . 52315 1 73 . 1 . 1 11 11 ILE H H 1 7.501279711 0 . 1 . . . . . 11 ILE H . 52315 1 74 . 1 . 1 11 11 ILE HA H 1 4.691551233 0 . 1 . . . . . 11 ILE HA . 52315 1 75 . 1 . 1 12 12 PRO HA H 1 4.425455492 0.001074726 . 1 . . . . . 12 PRO HA . 52315 1 76 . 1 . 1 12 12 PRO HB2 H 1 1.966243769 0.002305091 . 2 . . . . . 12 PRO HB2 . 52315 1 77 . 1 . 1 12 12 PRO HB3 H 1 1.918046339 0.001767714 . 2 . . . . . 12 PRO HB3 . 52315 1 78 . 1 . 1 12 12 PRO HG2 H 1 2.375372875 0.001257301 . 2 . . . . . 12 PRO HG2 . 52315 1 79 . 1 . 1 12 12 PRO HG3 H 1 1.846099023 0.000481164 . 2 . . . . . 12 PRO HG3 . 52315 1 80 . 1 . 1 12 12 PRO HD2 H 1 3.762689391 0.002789137 . 2 . . . . . 12 PRO HD2 . 52315 1 81 . 1 . 1 12 12 PRO HD3 H 1 3.595042961 0.001108291 . 2 . . . . . 12 PRO HD3 . 52315 1 82 . 1 . 1 12 12 PRO CA C 13 59.53239817 0 . 1 . . . . . 12 PRO CA . 52315 1 83 . 1 . 1 12 12 PRO CG C 13 29.67928175 0.006384489 . 1 . . . . . 12 PRO CG . 52315 1 84 . 1 . 1 12 12 PRO CD C 13 48.07596035 0.007251703 . 1 . . . . . 12 PRO CD . 52315 1 85 . 1 . 1 13 13 CYS H H 1 8.408085587 0.001059651 . 1 . . . . . 13 CYS H . 52315 1 86 . 1 . 1 13 13 CYS HA H 1 4.228096705 0 . 1 . . . . . 13 CYS HA . 52315 1 87 . 1 . 1 13 13 CYS HB2 H 1 2.989307953 0 . 2 . . . . . 13 CYS HB2 . 52315 1 88 . 1 . 1 13 13 CYS HB3 H 1 2.686125818 0 . 2 . . . . . 13 CYS HB3 . 52315 1 89 . 1 . 1 14 14 ILE H H 1 7.782675327 0 . 1 . . . . . 14 ILE H . 52315 1 90 . 1 . 1 15 15 THR H H 1 7.978322197 0 . 1 . . . . . 15 THR H . 52315 1 91 . 1 . 1 16 16 ALA H H 1 7.784780322 0.002104996 . 1 . . . . . 16 ALA H . 52315 1 92 . 1 . 1 16 16 ALA HA H 1 4.627816396 0 . 1 . . . . . 16 ALA HA . 52315 1 93 . 1 . 1 16 16 ALA HB1 H 1 1.442888773 0 . 1 . . . . . 16 ALA HB1 . 52315 1 94 . 1 . 1 16 16 ALA HB2 H 1 1.442888773 0 . 1 . . . . . 16 ALA HB1 . 52315 1 95 . 1 . 1 16 16 ALA HB3 H 1 1.442888773 0 . 1 . . . . . 16 ALA HB1 . 52315 1 96 . 1 . 1 17 17 ALA H H 1 7.977817618 0.000504578 . 1 . . . . . 17 ALA H . 52315 1 97 . 1 . 1 17 17 ALA HA H 1 4.285181 0 . 1 . . . . . 17 ALA HA . 52315 1 98 . 1 . 1 17 17 ALA HB1 H 1 1.438694193 0 . 1 . . . . . 17 ALA HB1 . 52315 1 99 . 1 . 1 17 17 ALA HB2 H 1 1.438694193 0 . 1 . . . . . 17 ALA HB1 . 52315 1 100 . 1 . 1 17 17 ALA HB3 H 1 1.438694193 0 . 1 . . . . . 17 ALA HB1 . 52315 1 101 . 1 . 1 17 17 ALA CA C 13 50.71956756 0 . 1 . . . . . 17 ALA CA . 52315 1 102 . 1 . 1 18 18 ILE H H 1 7.529178335 0.0000653 . 1 . . . . . 18 ILE H . 52315 1 103 . 1 . 1 18 18 ILE HA H 1 4.325045761 0 . 1 . . . . . 18 ILE HA . 52315 1 104 . 1 . 1 18 18 ILE HD11 H 1 0.886471004 0 . 1 . . . . . 18 ILE HD11 . 52315 1 105 . 1 . 1 18 18 ILE HD12 H 1 0.886471004 0 . 1 . . . . . 18 ILE HD11 . 52315 1 106 . 1 . 1 18 18 ILE HD13 H 1 0.886471004 0 . 1 . . . . . 18 ILE HD11 . 52315 1 107 . 1 . 1 19 19 GLY H H 1 8.125022862 0.001351555 . 1 . . . . . 19 GLY H . 52315 1 108 . 1 . 1 19 19 GLY HA2 H 1 4.259154955 0 . 2 . . . . . 19 GLY HA2 . 52315 1 109 . 1 . 1 19 19 GLY HA3 H 1 3.77923155 0 . 2 . . . . . 19 GLY HA3 . 52315 1 110 . 1 . 1 19 19 GLY CA C 13 42.70830281 0 . 1 . . . . . 19 GLY CA . 52315 1 111 . 1 . 1 20 20 CYS H H 1 7.951957124 0.000863323 . 1 . . . . . 20 CYS H . 52315 1 112 . 1 . 1 20 20 CYS HA H 1 4.955584083 0 . 1 . . . . . 20 CYS HA . 52315 1 113 . 1 . 1 20 20 CYS HB2 H 1 2.484930256 0 . 2 . . . . . 20 CYS HB2 . 52315 1 114 . 1 . 1 20 20 CYS HB3 H 1 3.493764157 0 . 2 . . . . . 20 CYS HB3 . 52315 1 115 . 1 . 1 20 20 CYS CA C 13 55.15310618 0 . 1 . . . . . 20 CYS CA . 52315 1 116 . 1 . 1 21 21 SER H H 1 9.466248465 0.001383365 . 1 . . . . . 21 SER H . 52315 1 117 . 1 . 1 21 21 SER HA H 1 4.706804127 0 . 1 . . . . . 21 SER HA . 52315 1 118 . 1 . 1 21 21 SER HB2 H 1 3.848404744 0 . 2 . . . . . 21 SER HB2 . 52315 1 119 . 1 . 1 21 21 SER CB C 13 63.02592373 0 . 1 . . . . . 21 SER CB . 52315 1 120 . 1 . 1 22 22 CYS H H 1 8.827659718 0.000913371 . 1 . . . . . 22 CYS H . 52315 1 121 . 1 . 1 22 22 CYS HA H 1 4.677220184 0 . 1 . . . . . 22 CYS HA . 52315 1 122 . 1 . 1 22 22 CYS HB2 H 1 3.104076387 0 . 2 . . . . . 22 CYS HB2 . 52315 1 123 . 1 . 1 23 23 LYS H H 1 9.62713238 0.001312046 . 1 . . . . . 23 LYS H . 52315 1 124 . 1 . 1 23 23 LYS HA H 1 4.59108448 0 . 1 . . . . . 23 LYS HA . 52315 1 125 . 1 . 1 23 23 LYS HB2 H 1 1.833397753 0 . 2 . . . . . 23 LYS HB2 . 52315 1 126 . 1 . 1 23 23 LYS HB3 H 1 1.833 0 . 2 . . . . . 23 LYS HB3 . 52315 1 127 . 1 . 1 23 23 LYS HG2 H 1 1.260731752 0 . 2 . . . . . 23 LYS HG2 . 52315 1 128 . 1 . 1 23 23 LYS HG3 H 1 1.390497152 0 . 2 . . . . . 23 LYS HG3 . 52315 1 129 . 1 . 1 23 23 LYS CA C 13 53.00169114 0 . 1 . . . . . 23 LYS CA . 52315 1 130 . 1 . 1 23 23 LYS CB C 13 31.71192864 0 . 1 . . . . . 23 LYS CB . 52315 1 131 . 1 . 1 23 23 LYS CG C 13 21.82933083 0.004319814 . 1 . . . . . 23 LYS CG . 52315 1 132 . 1 . 1 24 24 ASN H H 1 9.388762567 0.0000618 . 1 . . . . . 24 ASN H . 52315 1 133 . 1 . 1 24 24 ASN HA H 1 4.316639701 0 . 1 . . . . . 24 ASN HA . 52315 1 134 . 1 . 1 24 24 ASN HB2 H 1 2.75641447 0 . 2 . . . . . 24 ASN HB2 . 52315 1 135 . 1 . 1 24 24 ASN HB3 H 1 3.021700068 0 . 2 . . . . . 24 ASN HB3 . 52315 1 136 . 1 . 1 24 24 ASN CA C 13 51.79890453 0 . 1 . . . . . 24 ASN CA . 52315 1 137 . 1 . 1 24 24 ASN CB C 13 34.58958641 0.006350384 . 1 . . . . . 24 ASN CB . 52315 1 138 . 1 . 1 25 25 LYS H H 1 8.318216937 0 . 1 . . . . . 25 LYS H . 52315 1 139 . 1 . 1 25 25 LYS HA H 1 3.508020418 0 . 1 . . . . . 25 LYS HA . 52315 1 140 . 1 . 1 26 26 VAL H H 1 7.999500443 0.000478138 . 1 . . . . . 26 VAL H . 52315 1 141 . 1 . 1 26 26 VAL HA H 1 4.205071995 0 . 1 . . . . . 26 VAL HA . 52315 1 142 . 1 . 1 26 26 VAL HB H 1 2.016649661 0 . 1 . . . . . 26 VAL HB . 52315 1 143 . 1 . 1 26 26 VAL HG11 H 1 0.940315032 0 . 2 . . . . . 26 VAL HG11 . 52315 1 144 . 1 . 1 26 26 VAL HG12 H 1 0.940315032 0 . 2 . . . . . 26 VAL HG11 . 52315 1 145 . 1 . 1 26 26 VAL HG13 H 1 0.940315032 0 . 2 . . . . . 26 VAL HG11 . 52315 1 146 . 1 . 1 26 26 VAL HG21 H 1 0.493940174 0 . 2 . . . . . 26 VAL HG21 . 52315 1 147 . 1 . 1 26 26 VAL HG22 H 1 0.493940174 0 . 2 . . . . . 26 VAL HG21 . 52315 1 148 . 1 . 1 26 26 VAL HG23 H 1 0.493940174 0 . 2 . . . . . 26 VAL HG21 . 52315 1 149 . 1 . 1 26 26 VAL CA C 13 59.43902751 0 . 1 . . . . . 26 VAL CA . 52315 1 150 . 1 . 1 26 26 VAL CB C 13 32.71505074 0 . 1 . . . . . 26 VAL CB . 52315 1 151 . 1 . 1 26 26 VAL CG1 C 13 19.43915296 0 . 2 . . . . . 26 VAL CG1 . 52315 1 152 . 1 . 1 26 26 VAL CG2 C 13 18.98331539 0 . 2 . . . . . 26 VAL CG2 . 52315 1 153 . 1 . 1 27 27 CYS H H 1 7.858379913 0.000343372 . 1 . . . . . 27 CYS H . 52315 1 154 . 1 . 1 27 27 CYS HA H 1 5.031236176 0 . 1 . . . . . 27 CYS HA . 52315 1 155 . 1 . 1 27 27 CYS HB2 H 1 2.677497505 0 . 2 . . . . . 27 CYS HB2 . 52315 1 156 . 1 . 1 27 27 CYS HB3 H 1 3.043318878 0 . 2 . . . . . 27 CYS HB3 . 52315 1 157 . 1 . 1 27 27 CYS CA C 13 53.32234495 0 . 1 . . . . . 27 CYS CA . 52315 1 158 . 1 . 1 27 27 CYS CB C 13 41.17584326 0.028189184 . 1 . . . . . 27 CYS CB . 52315 1 159 . 1 . 1 28 28 TYR H H 1 9.63968701 0.000865247 . 1 . . . . . 28 TYR H . 52315 1 160 . 1 . 1 28 28 TYR HA H 1 5.16327911 0 . 1 . . . . . 28 TYR HA . 52315 1 161 . 1 . 1 28 28 TYR HB2 H 1 2.702129917 0 . 2 . . . . . 28 TYR HB2 . 52315 1 162 . 1 . 1 28 28 TYR HB3 H 1 2.814678263 0 . 2 . . . . . 28 TYR HB3 . 52315 1 163 . 1 . 1 28 28 TYR CA C 13 56.01659429 0 . 1 . . . . . 28 TYR CA . 52315 1 164 . 1 . 1 28 28 TYR CB C 13 42.40750029 0.016448118 . 1 . . . . . 28 TYR CB . 52315 1 165 . 1 . 1 29 29 ARG H H 1 9.230867905 0.001086445 . 1 . . . . . 29 ARG H . 52315 1 166 . 1 . 1 29 29 ARG HA H 1 4.677857341 0 . 1 . . . . . 29 ARG HA . 52315 1 167 . 1 . 1 29 29 ARG HB2 H 1 1.830469637 0 . 2 . . . . . 29 ARG HB2 . 52315 1 168 . 1 . 1 29 29 ARG HB3 H 1 1.920013953 0 . 2 . . . . . 29 ARG HB3 . 52315 1 169 . 1 . 1 29 29 ARG HG2 H 1 1.42005819 0 . 2 . . . . . 29 ARG HG2 . 52315 1 170 . 1 . 1 29 29 ARG HG3 H 1 1.6215329 0 . 2 . . . . . 29 ARG HG3 . 52315 1 171 . 1 . 1 29 29 ARG CB C 13 29.74225623 0.049234245 . 1 . . . . . 29 ARG CB . 52315 1 172 . 1 . 1 29 29 ARG CG C 13 24.46685506 0.013050549 . 1 . . . . . 29 ARG CG . 52315 1 173 . 1 . 1 30 30 ASN H H 1 9.663003303 0.000730991 . 1 . . . . . 30 ASN H . 52315 1 174 . 1 . 1 30 30 ASN HA H 1 4.36051166 0 . 1 . . . . . 30 ASN HA . 52315 1 175 . 1 . 1 30 30 ASN HB2 H 1 2.820233645 0 . 2 . . . . . 30 ASN HB2 . 52315 1 176 . 1 . 1 30 30 ASN HB3 H 1 3.085562589 0 . 2 . . . . . 30 ASN HB3 . 52315 1 177 . 1 . 1 30 30 ASN CA C 13 51.76396486 0 . 1 . . . . . 30 ASN CA . 52315 1 178 . 1 . 1 30 30 ASN CB C 13 34.76303573 0.011188742 . 1 . . . . . 30 ASN CB . 52315 1 stop_ save_