data_52314 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52314 _Entry.Title ; Ancy-m, Ancestral Mobius 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 52314 2 Yen-Hua Huang . . . . 52314 3 Quentin Kaas . . . . 52314 4 David Craik . J. . . 52314 5 Conan Wang . K. . . 52314 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52314 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 67 52314 '1H chemical shifts' 152 52314 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 . 52314 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52315 'AcBr, Ancestral Bracelet cyclotide' 52314 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52314 _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 . . . . 52314 1 2 Yen-Hua Huang . . . . 52314 1 3 Quentin Kaas . . . . 52314 1 4 David Craik . J. . . 52314 1 5 Conan Wang . K. . . 52314 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52314 _Assembly.ID 1 _Assembly.Name 'Ancy-m monomer' _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-m monomer' 1 $entity_1 . . yes native no no . . . 52314 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 5 5 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . . . 52314 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 52314 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 52314 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52314 _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 ; GLPICGETCTLGTCNTPGCT CSWPVCTRN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 29 _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 . 52314 1 2 . LEU . 52314 1 3 . PRO . 52314 1 4 . ILE . 52314 1 5 . CYS . 52314 1 6 . GLY . 52314 1 7 . GLU . 52314 1 8 . THR . 52314 1 9 . CYS . 52314 1 10 . THR . 52314 1 11 . LEU . 52314 1 12 . GLY . 52314 1 13 . THR . 52314 1 14 . CYS . 52314 1 15 . ASN . 52314 1 16 . THR . 52314 1 17 . PRO . 52314 1 18 . GLY . 52314 1 19 . CYS . 52314 1 20 . THR . 52314 1 21 . CYS . 52314 1 22 . SER . 52314 1 23 . TRP . 52314 1 24 . PRO . 52314 1 25 . VAL . 52314 1 26 . CYS . 52314 1 27 . THR . 52314 1 28 . ARG . 52314 1 29 . ASN . 52314 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 52314 1 . LEU 2 2 52314 1 . PRO 3 3 52314 1 . ILE 4 4 52314 1 . CYS 5 5 52314 1 . GLY 6 6 52314 1 . GLU 7 7 52314 1 . THR 8 8 52314 1 . CYS 9 9 52314 1 . THR 10 10 52314 1 . LEU 11 11 52314 1 . GLY 12 12 52314 1 . THR 13 13 52314 1 . CYS 14 14 52314 1 . ASN 15 15 52314 1 . THR 16 16 52314 1 . PRO 17 17 52314 1 . GLY 18 18 52314 1 . CYS 19 19 52314 1 . THR 20 20 52314 1 . CYS 21 21 52314 1 . SER 22 22 52314 1 . TRP 23 23 52314 1 . PRO 24 24 52314 1 . VAL 25 25 52314 1 . CYS 26 26 52314 1 . THR 27 27 52314 1 . ARG 28 28 52314 1 . ASN 29 29 52314 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 52314 _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 . . . . . . . . . . . . . . . . . . . . . Synthetic 52314 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 52314 _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' . . . . . . . . . . . . . . . . 52314 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52314 _Sample.ID 1 _Sample.Name Ancy-m _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-m 'natural abundance' . . 1 $entity_1 . . 1.64 . . mg . . . . 52314 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52314 1 3 DSS 'natural abundance' . . . . . . 0.2 . . % . . . . 52314 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 52314 _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 3.22 . pH 52314 1 pressure 1 . atm 52314 1 temperature 331.5 33.5 K 52314 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52314 _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' . 52314 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 52314 _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 52314 _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 52314 _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 . . . . . . . . . . . . . . . . . 52314 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52314 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52314 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52314 1 5 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 'Thermal stability data' 52314 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 52314 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52314 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52314 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52314 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 52314 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Ancy-m chemical shifts' _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 2 '2D 1H-1H TOCSY' . . . 52314 1 3 '2D 1H-1H NOESY' . . . 52314 1 4 '2D 1H-13C HSQC' . . . 52314 1 5 '1D 1H' . . . 52314 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 . . 52314 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 8.723169306 0.002390012 . 1 . . . . . 1 GLY H . 52314 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.215219497 0.002218512 . 2 . . . . . 1 GLY HA2 . 52314 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.589651958 0.000630668 . 2 . . . . . 1 GLY HA3 . 52314 1 4 . 1 . 1 1 1 GLY CA C 13 42.35901145 0.001327463 . 1 . . . . . 1 GLY CA . 52314 1 5 . 1 . 1 2 2 LEU H H 1 7.836111715 0.001603509 . 1 . . . . . 2 LEU H . 52314 1 6 . 1 . 1 2 2 LEU HA H 1 5.024616767 0 . 1 . . . . . 2 LEU HA . 52314 1 7 . 1 . 1 2 2 LEU HB2 H 1 1.440058082 0 . 2 . . . . . 2 LEU HB2 . 52314 1 8 . 1 . 1 2 2 LEU HB3 H 1 1.930737799 0 . 2 . . . . . 2 LEU HB3 . 52314 1 9 . 1 . 1 2 2 LEU HG H 1 1.69914216 0 . 1 . . . . . 2 LEU HG . 52314 1 10 . 1 . 1 2 2 LEU HD11 H 1 0.905726946 0 . 2 . . . . . 2 LEU HD11 . 52314 1 11 . 1 . 1 2 2 LEU HD12 H 1 0.905726946 0 . 2 . . . . . 2 LEU HD11 . 52314 1 12 . 1 . 1 2 2 LEU HD13 H 1 0.905726946 0 . 2 . . . . . 2 LEU HD11 . 52314 1 13 . 1 . 1 2 2 LEU HD21 H 1 0.983719864 0 . 2 . . . . . 2 LEU HD21 . 52314 1 14 . 1 . 1 2 2 LEU HD22 H 1 0.983719864 0 . 2 . . . . . 2 LEU HD21 . 52314 1 15 . 1 . 1 2 2 LEU HD23 H 1 0.983719864 0 . 2 . . . . . 2 LEU HD21 . 52314 1 16 . 1 . 1 2 2 LEU CA C 13 51.97662219 0 . 1 . . . . . 2 LEU CA . 52314 1 17 . 1 . 1 2 2 LEU CB C 13 41.20240361 0.007999768 . 1 . . . . . 2 LEU CB . 52314 1 18 . 1 . 1 2 2 LEU CG C 13 23.85071485 0 . 1 . . . . . 2 LEU CG . 52314 1 19 . 1 . 1 2 2 LEU CD1 C 13 19.99693813 0 . 2 . . . . . 2 LEU CD1 . 52314 1 20 . 1 . 1 2 2 LEU CD2 C 13 22.71974141 0 . 2 . . . . . 2 LEU CD2 . 52314 1 21 . 1 . 1 3 3 PRO HA H 1 5.063650373 0.001674749 . 1 . . . . . 3 PRO HA . 52314 1 22 . 1 . 1 3 3 PRO HB2 H 1 2.168842415 0.001809251 . 2 . . . . . 3 PRO HB2 . 52314 1 23 . 1 . 1 3 3 PRO HB3 H 1 2.032542049 0.003257231 . 2 . . . . . 3 PRO HB3 . 52314 1 24 . 1 . 1 3 3 PRO HG2 H 1 2.451677131 0.002809155 . 2 . . . . . 3 PRO HG2 . 52314 1 25 . 1 . 1 3 3 PRO HG3 H 1 1.740171349 0.000489551 . 2 . . . . . 3 PRO HG3 . 52314 1 26 . 1 . 1 3 3 PRO HD2 H 1 3.783744245 0.002274214 . 2 . . . . . 3 PRO HD2 . 52314 1 27 . 1 . 1 3 3 PRO CA C 13 59.81603131 0 . 1 . . . . . 3 PRO CA . 52314 1 28 . 1 . 1 3 3 PRO CB C 13 24.64787729 0.004128201 . 1 . . . . . 3 PRO CB . 52314 1 29 . 1 . 1 3 3 PRO CG C 13 25.20750482 0.002320339 . 1 . . . . . 3 PRO CG . 52314 1 30 . 1 . 1 4 4 ILE H H 1 8.133026049 0.002441452 . 1 . . . . . 4 ILE H . 52314 1 31 . 1 . 1 4 4 ILE HA H 1 4.711498554 0.004007997 . 1 . . . . . 4 ILE HA . 52314 1 32 . 1 . 1 4 4 ILE HB H 1 2.283836649 0.000272067 . 1 . . . . . 4 ILE HB . 52314 1 33 . 1 . 1 4 4 ILE HG12 H 1 0.808932705 0.002413986 . 2 . . . . . 4 ILE HG12 . 52314 1 34 . 1 . 1 4 4 ILE CB C 13 35.11203894 0 . 1 . . . . . 4 ILE CB . 52314 1 35 . 1 . 1 4 4 ILE CG1 C 13 18.42313551 0 . 1 . . . . . 4 ILE CG1 . 52314 1 36 . 1 . 1 5 5 CYS H H 1 8.092753009 0.001259111 . 1 . . . . . 5 CYS H . 52314 1 37 . 1 . 1 5 5 CYS HA H 1 4.488015731 0.000182845 . 1 . . . . . 5 CYS HA . 52314 1 38 . 1 . 1 5 5 CYS HB2 H 1 3.345031542 0.00036001 . 2 . . . . . 5 CYS HB2 . 52314 1 39 . 1 . 1 5 5 CYS HB3 H 1 3.001060688 0.005936389 . 2 . . . . . 5 CYS HB3 . 52314 1 40 . 1 . 1 5 5 CYS CA C 13 56.47972679 0 . 1 . . . . . 5 CYS CA . 52314 1 41 . 1 . 1 5 5 CYS CB C 13 46.37311926 0 . 1 . . . . . 5 CYS CB . 52314 1 42 . 1 . 1 6 6 GLY H H 1 8.524048014 0.002261608 . 1 . . . . . 6 GLY H . 52314 1 43 . 1 . 1 6 6 GLY HA2 H 1 3.837993574 0.001805971 . 2 . . . . . 6 GLY HA2 . 52314 1 44 . 1 . 1 6 6 GLY HA3 H 1 3.737190846 0.001320255 . 2 . . . . . 6 GLY HA3 . 52314 1 45 . 1 . 1 6 6 GLY CA C 13 43.75070512 0.004334237 . 1 . . . . . 6 GLY CA . 52314 1 46 . 1 . 1 7 7 GLU H H 1 7.162719343 0.001453995 . 1 . . . . . 7 GLU H . 52314 1 47 . 1 . 1 7 7 GLU HA H 1 4.814772148 0.005472711 . 1 . . . . . 7 GLU HA . 52314 1 48 . 1 . 1 7 7 GLU HB2 H 1 1.971084968 0.003067174 . 2 . . . . . 7 GLU HB2 . 52314 1 49 . 1 . 1 7 7 GLU HB3 H 1 1.85700867 0.005506639 . 2 . . . . . 7 GLU HB3 . 52314 1 50 . 1 . 1 7 7 GLU HG2 H 1 2.507564399 0.005946891 . 2 . . . . . 7 GLU HG2 . 52314 1 51 . 1 . 1 7 7 GLU CB C 13 29.90184125 0.006270387 . 1 . . . . . 7 GLU CB . 52314 1 52 . 1 . 1 7 7 GLU CG C 13 31.22966185 0 . 1 . . . . . 7 GLU CG . 52314 1 53 . 1 . 1 8 8 THR H H 1 8.514477109 0.003030222 . 1 . . . . . 8 THR H . 52314 1 54 . 1 . 1 8 8 THR HA H 1 4.563988758 0.002194795 . 1 . . . . . 8 THR HA . 52314 1 55 . 1 . 1 8 8 THR HB H 1 4.443531109 0.0000942 . 1 . . . . . 8 THR HB . 52314 1 56 . 1 . 1 8 8 THR HG1 H 1 1.154309489 0 . 1 . . . . . 8 THR HG1 . 52314 1 57 . 1 . 1 8 8 THR HG21 H 1 1.152698219 0.00113934 . 1 . . . . . 8 THR HG21 . 52314 1 58 . 1 . 1 8 8 THR HG22 H 1 1.152698219 0.00113934 . 1 . . . . . 8 THR HG21 . 52314 1 59 . 1 . 1 8 8 THR HG23 H 1 1.152698219 0.00113934 . 1 . . . . . 8 THR HG21 . 52314 1 60 . 1 . 1 8 8 THR CA C 13 57.54157196 0 . 1 . . . . . 8 THR CA . 52314 1 61 . 1 . 1 8 8 THR CB C 13 68.06276655 0 . 1 . . . . . 8 THR CB . 52314 1 62 . 1 . 1 8 8 THR CG2 C 13 22.89383519 0 . 1 . . . . . 8 THR CG2 . 52314 1 63 . 1 . 1 9 9 CYS H H 1 8.37128731 0.001297552 . 1 . . . . . 9 CYS H . 52314 1 64 . 1 . 1 9 9 CYS HA H 1 5.054320684 0.001801764 . 1 . . . . . 9 CYS HA . 52314 1 65 . 1 . 1 9 9 CYS HB2 H 1 3.241127776 0.000362565 . 2 . . . . . 9 CYS HB2 . 52314 1 66 . 1 . 1 9 9 CYS HB3 H 1 2.982167453 0.000428487 . 2 . . . . . 9 CYS HB3 . 52314 1 67 . 1 . 1 9 9 CYS CA C 13 56.84025051 0 . 1 . . . . . 9 CYS CA . 52314 1 68 . 1 . 1 9 9 CYS CB C 13 44.49544263 0.003701698 . 1 . . . . . 9 CYS CB . 52314 1 69 . 1 . 1 10 10 THR H H 1 8.323648609 0.001701895 . 1 . . . . . 10 THR H . 52314 1 70 . 1 . 1 10 10 THR HA H 1 4.011943107 0.001107254 . 1 . . . . . 10 THR HA . 52314 1 71 . 1 . 1 10 10 THR HB H 1 4.134519481 0.00230194 . 1 . . . . . 10 THR HB . 52314 1 72 . 1 . 1 10 10 THR HG21 H 1 1.244027875 0.000214197 . 1 . . . . . 10 THR HG21 . 52314 1 73 . 1 . 1 10 10 THR HG22 H 1 1.244027875 0.000214197 . 1 . . . . . 10 THR HG21 . 52314 1 74 . 1 . 1 10 10 THR HG23 H 1 1.244027875 0.000214197 . 1 . . . . . 10 THR HG21 . 52314 1 75 . 1 . 1 10 10 THR CA C 13 62.48103675 0 . 1 . . . . . 10 THR CA . 52314 1 76 . 1 . 1 10 10 THR CB C 13 66.12858277 0 . 1 . . . . . 10 THR CB . 52314 1 77 . 1 . 1 10 10 THR CG2 C 13 19.64161281 0 . 1 . . . . . 10 THR CG2 . 52314 1 78 . 1 . 1 11 11 LEU H H 1 8.532170663 0.002046169 . 1 . . . . . 11 LEU H . 52314 1 79 . 1 . 1 11 11 LEU HA H 1 4.532465674 0.001948392 . 1 . . . . . 11 LEU HA . 52314 1 80 . 1 . 1 11 11 LEU HB2 H 1 1.750461698 0.000453821 . 2 . . . . . 11 LEU HB2 . 52314 1 81 . 1 . 1 11 11 LEU HG H 1 1.61943033 0 . 1 . . . . . 11 LEU HG . 52314 1 82 . 1 . 1 11 11 LEU HD11 H 1 0.917494254 0.003580585 . 2 . . . . . 11 LEU HD11 . 52314 1 83 . 1 . 1 11 11 LEU HD12 H 1 0.917494254 0.003580585 . 2 . . . . . 11 LEU HD11 . 52314 1 84 . 1 . 1 11 11 LEU HD13 H 1 0.917494254 0.003580585 . 2 . . . . . 11 LEU HD11 . 52314 1 85 . 1 . 1 11 11 LEU CA C 13 52.28528765 0 . 1 . . . . . 11 LEU CA . 52314 1 86 . 1 . 1 11 11 LEU CB C 13 38.65428305 0 . 1 . . . . . 11 LEU CB . 52314 1 87 . 1 . 1 11 11 LEU CG C 13 24.34262113 0 . 1 . . . . . 11 LEU CG . 52314 1 88 . 1 . 1 11 11 LEU CD1 C 13 22.56604889 0 . 2 . . . . . 11 LEU CD1 . 52314 1 89 . 1 . 1 12 12 GLY H H 1 8.164160871 0.001922764 . 1 . . . . . 12 GLY H . 52314 1 90 . 1 . 1 12 12 GLY HA2 H 1 4.34977744 0.001636789 . 2 . . . . . 12 GLY HA2 . 52314 1 91 . 1 . 1 12 12 GLY HA3 H 1 4.021501024 0.001200505 . 2 . . . . . 12 GLY HA3 . 52314 1 92 . 1 . 1 12 12 GLY CA C 13 43.15198777 0.012736834 . 1 . . . . . 12 GLY CA . 52314 1 93 . 1 . 1 13 13 THR H H 1 7.755545081 0.001159369 . 1 . . . . . 13 THR H . 52314 1 94 . 1 . 1 13 13 THR HA H 1 4.653816515 0.00689854 . 1 . . . . . 13 THR HA . 52314 1 95 . 1 . 1 13 13 THR HB H 1 4.117655363 0.00075631 . 1 . . . . . 13 THR HB . 52314 1 96 . 1 . 1 13 13 THR HG1 H 1 1.140222943 0 . 1 . . . . . 13 THR HG1 . 52314 1 97 . 1 . 1 13 13 THR HG21 H 1 1.142853543 0.001860115 . 1 . . . . . 13 THR HG21 . 52314 1 98 . 1 . 1 13 13 THR HG22 H 1 1.142853543 0.001860115 . 1 . . . . . 13 THR HG21 . 52314 1 99 . 1 . 1 13 13 THR HG23 H 1 1.142853543 0.001860115 . 1 . . . . . 13 THR HG21 . 52314 1 100 . 1 . 1 13 13 THR CA C 13 57.83774637 0 . 1 . . . . . 13 THR CA . 52314 1 101 . 1 . 1 13 13 THR CB C 13 68.73229847 0 . 1 . . . . . 13 THR CB . 52314 1 102 . 1 . 1 13 13 THR CG2 C 13 18.98790784 0 . 1 . . . . . 13 THR CG2 . 52314 1 103 . 1 . 1 14 14 CYS H H 1 8.652472148 0.00269431 . 1 . . . . . 14 CYS H . 52314 1 104 . 1 . 1 14 14 CYS HA H 1 4.664365093 0.007252393 . 1 . . . . . 14 CYS HA . 52314 1 105 . 1 . 1 14 14 CYS HB2 H 1 3.017039559 0.005075823 . 2 . . . . . 14 CYS HB2 . 52314 1 106 . 1 . 1 14 14 CYS HB3 H 1 2.742566026 0.009086109 . 2 . . . . . 14 CYS HB3 . 52314 1 107 . 1 . 1 14 14 CYS CB C 13 41.86372861 0.000727744 . 1 . . . . . 14 CYS CB . 52314 1 108 . 1 . 1 15 15 ASN H H 1 9.758937252 0.002483071 . 1 . . . . . 15 ASN H . 52314 1 109 . 1 . 1 15 15 ASN HA H 1 4.691624688 0.001787254 . 1 . . . . . 15 ASN HA . 52314 1 110 . 1 . 1 15 15 ASN HB2 H 1 2.790543213 0.003413813 . 2 . . . . . 15 ASN HB2 . 52314 1 111 . 1 . 1 15 15 ASN CB C 13 37.03607528 0 . 1 . . . . . 15 ASN CB . 52314 1 112 . 1 . 1 16 16 THR H H 1 8.593998475 0.001717575 . 1 . . . . . 16 THR H . 52314 1 113 . 1 . 1 16 16 THR HA H 1 4.461707312 0 . 1 . . . . . 16 THR HA . 52314 1 114 . 1 . 1 16 16 THR HB H 1 4.218885306 0 . 1 . . . . . 16 THR HB . 52314 1 115 . 1 . 1 16 16 THR HG21 H 1 1.321829309 0 . 1 . . . . . 16 THR HG21 . 52314 1 116 . 1 . 1 16 16 THR HG22 H 1 1.321829309 0 . 1 . . . . . 16 THR HG21 . 52314 1 117 . 1 . 1 16 16 THR HG23 H 1 1.321829309 0 . 1 . . . . . 16 THR HG21 . 52314 1 118 . 1 . 1 16 16 THR CA C 13 58.89265582 0 . 1 . . . . . 16 THR CA . 52314 1 119 . 1 . 1 16 16 THR CB C 13 66.98504776 0 . 1 . . . . . 16 THR CB . 52314 1 120 . 1 . 1 16 16 THR CG2 C 13 19.23955237 0 . 1 . . . . . 16 THR CG2 . 52314 1 121 . 1 . 1 17 17 PRO HA H 1 4.254442658 0.000395021 . 1 . . . . . 17 PRO HA . 52314 1 122 . 1 . 1 17 17 PRO HB2 H 1 2.133585603 0.000899035 . 2 . . . . . 17 PRO HB2 . 52314 1 123 . 1 . 1 17 17 PRO HB3 H 1 2.001007439 0.00144909 . 2 . . . . . 17 PRO HB3 . 52314 1 124 . 1 . 1 17 17 PRO HG2 H 1 2.313411652 0.00285847 . 2 . . . . . 17 PRO HG2 . 52314 1 125 . 1 . 1 17 17 PRO HG3 H 1 1.901059367 0.001432556 . 2 . . . . . 17 PRO HG3 . 52314 1 126 . 1 . 1 17 17 PRO HD2 H 1 4.149425534 0.000378274 . 2 . . . . . 17 PRO HD2 . 52314 1 127 . 1 . 1 17 17 PRO HD3 H 1 3.695689243 0.002949939 . 2 . . . . . 17 PRO HD3 . 52314 1 128 . 1 . 1 17 17 PRO CA C 13 61.57446724 0 . 1 . . . . . 17 PRO CA . 52314 1 129 . 1 . 1 17 17 PRO CB C 13 24.95712548 0 . 1 . . . . . 17 PRO CB . 52314 1 130 . 1 . 1 17 17 PRO CG C 13 29.13239231 0.004604335 . 1 . . . . . 17 PRO CG . 52314 1 131 . 1 . 1 17 17 PRO CD C 13 48.94642806 0.00782668 . 1 . . . . . 17 PRO CD . 52314 1 132 . 1 . 1 18 18 GLY H H 1 8.767439631 0.000321189 . 1 . . . . . 18 GLY H . 52314 1 133 . 1 . 1 18 18 GLY HA2 H 1 4.167299259 0.002307586 . 2 . . . . . 18 GLY HA2 . 52314 1 134 . 1 . 1 18 18 GLY HA3 H 1 3.684499507 0.000144774 . 2 . . . . . 18 GLY HA3 . 52314 1 135 . 1 . 1 18 18 GLY CA C 13 42.58487489 0.005413159 . 1 . . . . . 18 GLY CA . 52314 1 136 . 1 . 1 19 19 CYS H H 1 7.692315224 0.000737412 . 1 . . . . . 19 CYS H . 52314 1 137 . 1 . 1 19 19 CYS HA H 1 5.365695362 0.001814299 . 1 . . . . . 19 CYS HA . 52314 1 138 . 1 . 1 19 19 CYS HB2 H 1 3.818367192 0.001772602 . 2 . . . . . 19 CYS HB2 . 52314 1 139 . 1 . 1 19 19 CYS HB3 H 1 2.606106292 0.000706469 . 2 . . . . . 19 CYS HB3 . 52314 1 140 . 1 . 1 19 19 CYS CA C 13 55.23941981 0 . 1 . . . . . 19 CYS CA . 52314 1 141 . 1 . 1 19 19 CYS CB C 13 47.42272116 0.008522186 . 1 . . . . . 19 CYS CB . 52314 1 142 . 1 . 1 20 20 THR H H 1 9.49913938 0.001694002 . 1 . . . . . 20 THR H . 52314 1 143 . 1 . 1 20 20 THR HA H 1 4.531636001 0.000796162 . 1 . . . . . 20 THR HA . 52314 1 144 . 1 . 1 20 20 THR HB H 1 4.031773216 0.000452952 . 1 . . . . . 20 THR HB . 52314 1 145 . 1 . 1 20 20 THR HG21 H 1 1.113664859 0.000235806 . 1 . . . . . 20 THR HG21 . 52314 1 146 . 1 . 1 20 20 THR HG22 H 1 1.113664859 0.000235806 . 1 . . . . . 20 THR HG21 . 52314 1 147 . 1 . 1 20 20 THR HG23 H 1 1.113664859 0.000235806 . 1 . . . . . 20 THR HG21 . 52314 1 148 . 1 . 1 20 20 THR CA C 13 57.55215995 0 . 1 . . . . . 20 THR CA . 52314 1 149 . 1 . 1 20 20 THR CB C 13 68.73455295 0 . 1 . . . . . 20 THR CB . 52314 1 150 . 1 . 1 20 20 THR CG2 C 13 18.38969592 0 . 1 . . . . . 20 THR CG2 . 52314 1 151 . 1 . 1 21 21 CYS H H 1 8.929427659 0.000495353 . 1 . . . . . 21 CYS H . 52314 1 152 . 1 . 1 21 21 CYS HA H 1 4.600811993 0.000924842 . 1 . . . . . 21 CYS HA . 52314 1 153 . 1 . 1 21 21 CYS HB2 H 1 3.116758463 0.0000954 . 2 . . . . . 21 CYS HB2 . 52314 1 154 . 1 . 1 21 21 CYS HB3 H 1 2.867739044 0.00267145 . 2 . . . . . 21 CYS HB3 . 52314 1 155 . 1 . 1 21 21 CYS CA C 13 53.69383727 0 . 1 . . . . . 21 CYS CA . 52314 1 156 . 1 . 1 21 21 CYS CB C 13 37.1633486 0.000241593 . 1 . . . . . 21 CYS CB . 52314 1 157 . 1 . 1 22 22 SER H H 1 9.004045165 0.001672215 . 1 . . . . . 22 SER H . 52314 1 158 . 1 . 1 22 22 SER HA H 1 4.815538768 0.00111056 . 1 . . . . . 22 SER HA . 52314 1 159 . 1 . 1 22 22 SER HB2 H 1 3.845836185 0.005923739 . 2 . . . . . 22 SER HB2 . 52314 1 160 . 1 . 1 22 22 SER CB C 13 58.65955394 0 . 1 . . . . . 22 SER CB . 52314 1 161 . 1 . 1 23 23 TRP H H 1 8.050382664 0.002755423 . 1 . . . . . 23 TRP H . 52314 1 162 . 1 . 1 23 23 TRP HA H 1 4.049039603 0.005340411 . 1 . . . . . 23 TRP HA . 52314 1 163 . 1 . 1 23 23 TRP HB2 H 1 3.260671245 0.001578203 . 2 . . . . . 23 TRP HB2 . 52314 1 164 . 1 . 1 23 23 TRP HD1 H 1 7.310214078 0.001483126 . 1 . . . . . 23 TRP HD1 . 52314 1 165 . 1 . 1 23 23 TRP HE1 H 1 10.26230954 0.000102632 . 1 . . . . . 23 TRP HE1 . 52314 1 166 . 1 . 1 23 23 TRP HE3 H 1 7.433523678 0.003428641 . 1 . . . . . 23 TRP HE3 . 52314 1 167 . 1 . 1 23 23 TRP HZ2 H 1 7.552549877 0.000704376 . 1 . . . . . 23 TRP HZ2 . 52314 1 168 . 1 . 1 23 23 TRP HZ3 H 1 7.136753546 0.0000163 . 1 . . . . . 23 TRP HZ3 . 52314 1 169 . 1 . 1 23 23 TRP HH2 H 1 7.247038675 0.000480109 . 1 . . . . . 23 TRP HH2 . 52314 1 170 . 1 . 1 23 23 TRP CA C 13 56.44469353 0 . 1 . . . . . 23 TRP CA . 52314 1 171 . 1 . 1 23 23 TRP CB C 13 27.07380784 0 . 1 . . . . . 23 TRP CB . 52314 1 172 . 1 . 1 24 24 PRO HA H 1 3.435211446 0.002151381 . 1 . . . . . 24 PRO HA . 52314 1 173 . 1 . 1 24 24 PRO HB2 H 1 1.403257652 0.001573565 . 2 . . . . . 24 PRO HB2 . 52314 1 174 . 1 . 1 24 24 PRO HB3 H 1 1.317896944 0.0000194 . 2 . . . . . 24 PRO HB3 . 52314 1 175 . 1 . 1 24 24 PRO HG2 H 1 1.752214817 0.001202299 . 2 . . . . . 24 PRO HG2 . 52314 1 176 . 1 . 1 24 24 PRO HG3 H 1 -0.167647738 0.000685799 . 2 . . . . . 24 PRO HG3 . 52314 1 177 . 1 . 1 24 24 PRO HD2 H 1 3.246646947 0.002216958 . 2 . . . . . 24 PRO HD2 . 52314 1 178 . 1 . 1 24 24 PRO HD3 H 1 3.163101904 0.004773149 . 2 . . . . . 24 PRO HD3 . 52314 1 179 . 1 . 1 24 24 PRO CA C 13 62.33220339 0 . 1 . . . . . 24 PRO CA . 52314 1 180 . 1 . 1 24 24 PRO CB C 13 21.31936674 0.007268528 . 1 . . . . . 24 PRO CB . 52314 1 181 . 1 . 1 24 24 PRO CG C 13 29.52610811 0.004701582 . 1 . . . . . 24 PRO CG . 52314 1 182 . 1 . 1 25 25 VAL H H 1 8.251017733 0.001095409 . 1 . . . . . 25 VAL H . 52314 1 183 . 1 . 1 25 25 VAL HA H 1 4.209624185 0.001006637 . 1 . . . . . 25 VAL HA . 52314 1 184 . 1 . 1 25 25 VAL HB H 1 1.937213881 0.002296946 . 1 . . . . . 25 VAL HB . 52314 1 185 . 1 . 1 25 25 VAL HG11 H 1 0.834996782 0.003180214 . 2 . . . . . 25 VAL HG11 . 52314 1 186 . 1 . 1 25 25 VAL HG12 H 1 0.834996782 0.003180214 . 2 . . . . . 25 VAL HG11 . 52314 1 187 . 1 . 1 25 25 VAL HG13 H 1 0.834996782 0.003180214 . 2 . . . . . 25 VAL HG11 . 52314 1 188 . 1 . 1 25 25 VAL CA C 13 59.36764295 0 . 1 . . . . . 25 VAL CA . 52314 1 189 . 1 . 1 25 25 VAL CB C 13 32.51742843 0 . 1 . . . . . 25 VAL CB . 52314 1 190 . 1 . 1 25 25 VAL CG1 C 13 18.51597091 0 . 2 . . . . . 25 VAL CG1 . 52314 1 191 . 1 . 1 26 26 CYS H H 1 7.759106101 0.001271235 . 1 . . . . . 26 CYS H . 52314 1 192 . 1 . 1 26 26 CYS HA H 1 5.101997495 0.004354055 . 1 . . . . . 26 CYS HA . 52314 1 193 . 1 . 1 26 26 CYS HB2 H 1 3.203718045 0.000896421 . 2 . . . . . 26 CYS HB2 . 52314 1 194 . 1 . 1 26 26 CYS HB3 H 1 2.728105439 0.00228464 . 2 . . . . . 26 CYS HB3 . 52314 1 195 . 1 . 1 26 26 CYS CA C 13 54.03147542 0 . 1 . . . . . 26 CYS CA . 52314 1 196 . 1 . 1 26 26 CYS CB C 13 40.95193553 0.040470836 . 1 . . . . . 26 CYS CB . 52314 1 197 . 1 . 1 27 27 THR H H 1 9.855445758 0.00410924 . 1 . . . . . 27 THR H . 52314 1 198 . 1 . 1 27 27 THR HA H 1 5.083197547 0.00704912 . 1 . . . . . 27 THR HA . 52314 1 199 . 1 . 1 27 27 THR HB H 1 3.700985173 0.001964005 . 1 . . . . . 27 THR HB . 52314 1 200 . 1 . 1 27 27 THR HG21 H 1 0.876996148 0.002609486 . 1 . . . . . 27 THR HG21 . 52314 1 201 . 1 . 1 27 27 THR HG22 H 1 0.876996148 0.002609486 . 1 . . . . . 27 THR HG21 . 52314 1 202 . 1 . 1 27 27 THR HG23 H 1 0.876996148 0.002609486 . 1 . . . . . 27 THR HG21 . 52314 1 203 . 1 . 1 27 27 THR CB C 13 69.82601162 0 . 1 . . . . . 27 THR CB . 52314 1 204 . 1 . 1 27 27 THR CG2 C 13 18.60456052 0 . 1 . . . . . 27 THR CG2 . 52314 1 205 . 1 . 1 28 28 ARG H H 1 8.748580203 0.001118609 . 1 . . . . . 28 ARG H . 52314 1 206 . 1 . 1 28 28 ARG HA H 1 4.715382971 0.001427575 . 1 . . . . . 28 ARG HA . 52314 1 207 . 1 . 1 28 28 ARG HB2 H 1 1.721184008 0.000949349 . 2 . . . . . 28 ARG HB2 . 52314 1 208 . 1 . 1 28 28 ARG HB3 H 1 1.640116141 0.005472589 . 2 . . . . . 28 ARG HB3 . 52314 1 209 . 1 . 1 28 28 ARG HG2 H 1 1.458781817 0.000882126 . 2 . . . . . 28 ARG HG2 . 52314 1 210 . 1 . 1 28 28 ARG HD2 H 1 3.175932394 0 . 2 . . . . . 28 ARG HD2 . 52314 1 211 . 1 . 1 28 28 ARG CB C 13 30.07168367 0.005370497 . 1 . . . . . 28 ARG CB . 52314 1 212 . 1 . 1 28 28 ARG CG C 13 24.65079761 0 . 1 . . . . . 28 ARG CG . 52314 1 213 . 1 . 1 28 28 ARG CD C 13 41.10503603 0 . 1 . . . . . 28 ARG CD . 52314 1 214 . 1 . 1 29 29 ASN H H 1 9.449692226 0.00132053 . 1 . . . . . 29 ASN H . 52314 1 215 . 1 . 1 29 29 ASN HA H 1 4.381062757 0.002247779 . 1 . . . . . 29 ASN HA . 52314 1 216 . 1 . 1 29 29 ASN HB2 H 1 3.085982652 0 . 2 . . . . . 29 ASN HB2 . 52314 1 217 . 1 . 1 29 29 ASN HB3 H 1 2.896098739 0.001415996 . 2 . . . . . 29 ASN HB3 . 52314 1 218 . 1 . 1 29 29 ASN CA C 13 51.86295308 0 . 1 . . . . . 29 ASN CA . 52314 1 219 . 1 . 1 29 29 ASN CB C 13 34.87509852 0 . 1 . . . . . 29 ASN CB . 52314 1 stop_ save_