data_50165 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50165 _Entry.Title ; hyen C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-22 _Entry.Accession_date 2020-01-22 _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 . . . . 50165 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50165 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 62 50165 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 2020-01-22 update BMRB 'update entry citation' 50165 1 . . 2020-05-13 2020-01-22 original author 'original release' 50165 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50161 'hyen D' 50165 BMRB 50162 'hyen L' 50165 BMRB 50163 'hyen E' 50165 BMRB 50164 'hyen M' 50165 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50165 _Citation.ID 1 _Citation.Name 'citation 1' _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. . . . 50165 1 2 Lai Chan L. Y. . . 50165 1 3 Edward Gilding E. K. . . 50165 1 4 'Sonia Troeira' Henriques S. T. . . 50165 1 5 Nicholas Condon N. D. . . 50165 1 6 Anjaneya Ravipati A. S. . . 50165 1 7 Quentin Kaas Q. . . . 50165 1 8 Yen-Hua Huang Y. H. . . 50165 1 9 David Craik D. J. . . 50165 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50165 _Assembly.ID 1 _Assembly.Name 'hyen C' _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 C' 1 $entity_1_hyen_C . . yes native no no . . . 50165 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1_hyen_C _Entity.Sf_category entity _Entity.Sf_framecode entity_1_hyen_C _Entity.Entry_ID 50165 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1_hyen_C _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 ; GTHPCQETCVTSTRCSTQGC HCNWPICFKN ; _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 'cyclic backbone' _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 . 50165 1 2 . THR . 50165 1 3 . HIS . 50165 1 4 . PRO . 50165 1 5 . CYS . 50165 1 6 . GLN . 50165 1 7 . GLU . 50165 1 8 . THR . 50165 1 9 . CYS . 50165 1 10 . VAL . 50165 1 11 . THR . 50165 1 12 . SER . 50165 1 13 . THR . 50165 1 14 . ARG . 50165 1 15 . CYS . 50165 1 16 . SER . 50165 1 17 . THR . 50165 1 18 . GLN . 50165 1 19 . GLY . 50165 1 20 . CYS . 50165 1 21 . HIS . 50165 1 22 . CYS . 50165 1 23 . ASN . 50165 1 24 . TRP . 50165 1 25 . PRO . 50165 1 26 . ILE . 50165 1 27 . CYS . 50165 1 28 . PHE . 50165 1 29 . LYS . 50165 1 30 . ASN . 50165 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 50165 1 . THR 2 2 50165 1 . HIS 3 3 50165 1 . PRO 4 4 50165 1 . CYS 5 5 50165 1 . GLN 6 6 50165 1 . GLU 7 7 50165 1 . THR 8 8 50165 1 . CYS 9 9 50165 1 . VAL 10 10 50165 1 . THR 11 11 50165 1 . SER 12 12 50165 1 . THR 13 13 50165 1 . ARG 14 14 50165 1 . CYS 15 15 50165 1 . SER 16 16 50165 1 . THR 17 17 50165 1 . GLN 18 18 50165 1 . GLY 19 19 50165 1 . CYS 20 20 50165 1 . HIS 21 21 50165 1 . CYS 22 22 50165 1 . ASN 23 23 50165 1 . TRP 24 24 50165 1 . PRO 25 25 50165 1 . ILE 26 26 50165 1 . CYS 27 27 50165 1 . PHE 28 28 50165 1 . LYS 29 29 50165 1 . ASN 30 30 50165 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 50165 _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_C . 212266 organism . 'Hybanthus enneaspermus' 'Hybanthus enneaspermus' . . Eukaryota Viridiplantae Hybanthus enneaspermus . . . . . . . . . . . . . 50165 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 50165 _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_C . 'purified from the natural source' . . . . . . . . . . . . . . . . 50165 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_hyen_C _Sample.Sf_category sample _Sample.Sf_framecode sample_1_hyen_C _Sample.Entry_ID 50165 _Sample.ID 1 _Sample.Name 'hyen C (sample 5)' _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_C . . 1 . . mM . . . . 50165 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1_hyen_C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1_hyen_C _Sample_condition_list.Entry_ID 50165 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'condition 5' _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 50165 1 pH 3.5 . pH 50165 1 pressure 1 . atm 50165 1 temperature 298 . K 50165 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1_CcpNMR _Software.Sf_category software _Software.Sf_framecode software_1_CcpNMR _Software.Entry_ID 50165 _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 . . 50165 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID Analysis 'chemical shift assignment' 50165 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 50165 _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 50165 _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_C isotropic . . 1 $sample_conditions_1_hyen_C . . . 1 $NMR_spectrometer_1_600 . . . . . . . . . . . . . . . . 50165 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1_hyen_C isotropic . . 1 $sample_conditions_1_hyen_C . . . 1 $NMR_spectrometer_1_600 . . . . . . . . . . . . . . . . 50165 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 50165 _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50165 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_C _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_hyen_C _Assigned_chem_shift_list.Entry_ID 50165 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'hyen C' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1_hyen_C _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' . . . 50165 1 2 '2D 1H-1H NOESY' . . . 50165 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 8.848 . . . . . . . . 1 G HN . 50165 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.396 . . . . . . . . 1 G HA1 . 50165 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.535 . . . . . . . . 1 G HA2 . 50165 1 4 . 1 . 1 2 2 THR H H 1 7.971 . . . . . . . . 2 T HN . 50165 1 5 . 1 . 1 2 2 THR HA H 1 4.311 . . . . . . . . 2 T HA . 50165 1 6 . 1 . 1 3 3 HIS H H 1 8.303 . . . . . . . . 3 H HN . 50165 1 7 . 1 . 1 3 3 HIS HA H 1 5.204 . . . . . . . . 3 H HA . 50165 1 8 . 1 . 1 4 4 PRO HA H 1 4.390 . . . . . . . . 4 P HA . 50165 1 9 . 1 . 1 4 4 PRO HD2 H 1 4.273 . . . . . . . . 4 P HD2 . 50165 1 10 . 1 . 1 5 5 CYS H H 1 8.404 . . . . . . . . 5 C HN . 50165 1 11 . 1 . 1 5 5 CYS HA H 1 4.609 . . . . . . . . 5 C HA . 50165 1 12 . 1 . 1 6 6 GLN H H 1 8.770 . . . . . . . . 6 Q HN . 50165 1 13 . 1 . 1 6 6 GLN HA H 1 3.995 . . . . . . . . 6 Q HA . 50165 1 14 . 1 . 1 7 7 GLU H H 1 7.606 . . . . . . . . 7 E HN . 50165 1 15 . 1 . 1 7 7 GLU HA H 1 4.598 . . . . . . . . 7 E HA . 50165 1 16 . 1 . 1 8 8 THR H H 1 8.298 . . . . . . . . 8 T HN . 50165 1 17 . 1 . 1 8 8 THR HA H 1 4.591 . . . . . . . . 8 T HA . 50165 1 18 . 1 . 1 9 9 CYS H H 1 7.975 . . . . . . . . 9 C HN . 50165 1 19 . 1 . 1 9 9 CYS HA H 1 4.537 . . . . . . . . 9 C HA . 50165 1 20 . 1 . 1 10 10 VAL H H 1 8.491 . . . . . . . . 10 V HN . 50165 1 21 . 1 . 1 10 10 VAL HA H 1 4.089 . . . . . . . . 10 V HA . 50165 1 22 . 1 . 1 11 11 THR H H 1 8.050 . . . . . . . . 11 T HN . 50165 1 23 . 1 . 1 11 11 THR HA H 1 4.736 . . . . . . . . 11 T HA . 50165 1 24 . 1 . 1 12 12 SER H H 1 8.577 . . . . . . . . 12 S HN . 50165 1 25 . 1 . 1 12 12 SER HA H 1 4.464 . . . . . . . . 12 S HA . 50165 1 26 . 1 . 1 13 13 THR H H 1 7.853 . . . . . . . . 13 T HN . 50165 1 27 . 1 . 1 13 13 THR HA H 1 4.749 . . . . . . . . 13 T HA . 50165 1 28 . 1 . 1 14 14 ARG H H 1 7.783 . . . . . . . . 14 R HN . 50165 1 29 . 1 . 1 14 14 ARG HA H 1 4.871 . . . . . . . . 14 R HA . 50165 1 30 . 1 . 1 15 15 CYS H H 1 8.693 . . . . . . . . 15 C HN . 50165 1 31 . 1 . 1 15 15 CYS HA H 1 4.863 . . . . . . . . 15 C HA . 50165 1 32 . 1 . 1 16 16 SER H H 1 9.381 . . . . . . . . 16 S HN . 50165 1 33 . 1 . 1 16 16 SER HA H 1 4.213 . . . . . . . . 16 S HA . 50165 1 34 . 1 . 1 17 17 THR H H 1 8.842 . . . . . . . . 17 T HN . 50165 1 35 . 1 . 1 17 17 THR HA H 1 4.164 . . . . . . . . 17 T HA . 50165 1 36 . 1 . 1 18 18 GLN H H 1 8.853 . . . . . . . . 18 Q HN . 50165 1 37 . 1 . 1 18 18 GLN HA H 1 4.034 . . . . . . . . 18 Q HA . 50165 1 38 . 1 . 1 19 19 GLY H H 1 8.790 . . . . . . . . 19 G HN . 50165 1 39 . 1 . 1 19 19 GLY HA2 H 1 4.272 . . . . . . . . 19 G HA1 . 50165 1 40 . 1 . 1 19 19 GLY HA3 H 1 3.725 . . . . . . . . 19 G HA2 . 50165 1 41 . 1 . 1 20 20 CYS H H 1 7.738 . . . . . . . . 20 C HN . 50165 1 42 . 1 . 1 20 20 CYS HA H 1 4.966 . . . . . . . . 20 C HA . 50165 1 43 . 1 . 1 21 21 HIS H H 1 9.781 . . . . . . . . 21 H HN . 50165 1 44 . 1 . 1 21 21 HIS HA H 1 4.958 . . . . . . . . 21 H HA . 50165 1 45 . 1 . 1 22 22 CYS H H 1 9.225 . . . . . . . . 22 C HN . 50165 1 46 . 1 . 1 22 22 CYS HA H 1 4.541 . . . . . . . . 22 C HA . 50165 1 47 . 1 . 1 23 23 ASN H H 1 9.364 . . . . . . . . 23 N HN . 50165 1 48 . 1 . 1 23 23 ASN HA H 1 5.152 . . . . . . . . 23 N HA . 50165 1 49 . 1 . 1 24 24 TRP H H 1 8.400 . . . . . . . . 24 W HN . 50165 1 50 . 1 . 1 24 24 TRP HA H 1 4.610 . . . . . . . . 24 W HA . 50165 1 51 . 1 . 1 25 25 PRO HA H 1 4.394 . . . . . . . . 25 P HA . 50165 1 52 . 1 . 1 25 25 PRO HD2 H 1 3.835 . . . . . . . . 25 P HD2 . 50165 1 53 . 1 . 1 26 26 ILE H H 1 8.119 . . . . . . . . 26 I HN . 50165 1 54 . 1 . 1 26 26 ILE HA H 1 4.133 . . . . . . . . 26 I HA . 50165 1 55 . 1 . 1 27 27 CYS H H 1 7.389 . . . . . . . . 27 C HN . 50165 1 56 . 1 . 1 27 27 CYS HA H 1 5.251 . . . . . . . . 27 C HA . 50165 1 57 . 1 . 1 28 28 PHE H H 1 9.334 . . . . . . . . 28 F HN . 50165 1 58 . 1 . 1 28 28 PHE HA H 1 5.157 . . . . . . . . 28 F HA . 50165 1 59 . 1 . 1 29 29 LYS H H 1 9.743 . . . . . . . . 29 K HN . 50165 1 60 . 1 . 1 29 29 LYS HA H 1 5.030 . . . . . . . . 29 K HA . 50165 1 61 . 1 . 1 30 30 ASN H H 1 9.094 . . . . . . . . 30 N HN . 50165 1 62 . 1 . 1 30 30 ASN HA H 1 4.525 . . . . . . . . 30 N HA . 50165 1 stop_ save_