data_30470 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30470 _Entry.Title ; NMR Solution structure of Rivi3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-21 _Entry.Accession_date 2018-05-21 _Entry.Last_release_date 2018-06-18 _Entry.Original_release_date 2018-06-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30470 stop_ 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 P. Harvey P. J. . . 30470 2 D. Craik D. J. . . 30470 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PLANT PROTEIN' . 30470 'cyclotide cyclic peptide' . 30470 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30470 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 69 30470 '15N chemical shifts' 23 30470 '1H chemical shifts' 197 30470 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 . . 2019-04-09 . original BMRB . 30470 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6DHR . 30470 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30470 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Discovery, structure and biological activities of novel cyclotides from Rinorea virgata and Rinorea bengalensis ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 P. Niyomploy P. . . . 30470 1 2 L. Chan L. Y. . . 30470 1 3 P. Harvey P. J. . . 30470 1 4 A. Poth A. G. . . 30470 1 5 M. Colgrave M. L. . . 30470 1 6 D. Craik D. J. . . 30470 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30470 _Assembly.ID 1 _Assembly.Name Rivi3 _Assembly.BMRB_code . _Assembly.Number_of_components . _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 entity_1 1 $entity_1 A A yes . . . . . . 30470 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 . . . . . . . . . . . . 30470 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 30470 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 30470 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30470 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GLPICGETCLLGKCYTPGCS CRRPVCYKN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _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 syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3139.782 _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 . 30470 1 2 . LEU . 30470 1 3 . PRO . 30470 1 4 . ILE . 30470 1 5 . CYS . 30470 1 6 . GLY . 30470 1 7 . GLU . 30470 1 8 . THR . 30470 1 9 . CYS . 30470 1 10 . LEU . 30470 1 11 . LEU . 30470 1 12 . GLY . 30470 1 13 . LYS . 30470 1 14 . CYS . 30470 1 15 . TYR . 30470 1 16 . THR . 30470 1 17 . PRO . 30470 1 18 . GLY . 30470 1 19 . CYS . 30470 1 20 . SER . 30470 1 21 . CYS . 30470 1 22 . ARG . 30470 1 23 . ARG . 30470 1 24 . PRO . 30470 1 25 . VAL . 30470 1 26 . CYS . 30470 1 27 . TYR . 30470 1 28 . LYS . 30470 1 29 . ASN . 30470 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 30470 1 . LEU 2 2 30470 1 . PRO 3 3 30470 1 . ILE 4 4 30470 1 . CYS 5 5 30470 1 . GLY 6 6 30470 1 . GLU 7 7 30470 1 . THR 8 8 30470 1 . CYS 9 9 30470 1 . LEU 10 10 30470 1 . LEU 11 11 30470 1 . GLY 12 12 30470 1 . LYS 13 13 30470 1 . CYS 14 14 30470 1 . TYR 15 15 30470 1 . THR 16 16 30470 1 . PRO 17 17 30470 1 . GLY 18 18 30470 1 . CYS 19 19 30470 1 . SER 20 20 30470 1 . CYS 21 21 30470 1 . ARG 22 22 30470 1 . ARG 23 23 30470 1 . PRO 24 24 30470 1 . VAL 25 25 30470 1 . CYS 26 26 30470 1 . TYR 27 27 30470 1 . LYS 28 28 30470 1 . ASN 29 29 30470 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30470 _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 . 1343662 organism . 'Rinorea virgata' 'Rinorea virgata' . . Eukaryota Viridiplantae Rinorea virgata . . . . . . . . . . . . . 30470 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30470 _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' . . . . . . . . . . . . . . . . 30470 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30470 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0 mg/mL NA peptide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _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 peptide 'natural abundance' . . 1 $entity_1 . . 2.0 . . mg/mL . . . . 30470 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 30470 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.1 . pH 30470 1 pressure 1 . atm 30470 1 temperature 298 . K 30470 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30470 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30470 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30470 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30470 _Software.ID 2 _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 . . 30470 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30470 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30470 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30470 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30470 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30470 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30470 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30470 4 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 30470 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30470 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 30470 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30470 _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 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30470 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30470 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30470 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30470 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 30470 _Chem_shift_reference.ID 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 carbons' . . . . ppm 0.00 internal indirect 0.25144953 . . . . . 30470 1 H 1 DSS 'methyl carbons' . . . . ppm 0.00 internal direct 1.0 . . . . . 30470 1 N 15 DSS 'methyl carbons' . . . . ppm 0.00 internal indirect 0.10132912 . . . . . 30470 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 30470 _Assigned_chem_shift_list.ID 1 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 30470 1 2 '2D 1H-1H NOESY' . . . 30470 1 3 '2D 1H-15N HSQC' . . . 30470 1 4 '2D 1H-13C HSQC aliphatic' . . . 30470 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 8.736 0.002 . 1 . . . . A 1 GLY H1 . 30470 1 2 . 1 1 1 1 GLY HA2 H 1 3.541 0.002 . 2 . . . . A 1 GLY HA2 . 30470 1 3 . 1 1 1 1 GLY HA3 H 1 4.203 0.003 . 2 . . . . A 1 GLY HA3 . 30470 1 4 . 1 1 1 1 GLY CA C 13 45.472 0.013 . 1 . . . . A 1 GLY CA . 30470 1 5 . 1 1 1 1 GLY N N 15 101.578 0.000 . 1 . . . . A 1 GLY N . 30470 1 6 . 1 1 2 2 LEU H H 1 8.130 0.002 . 1 . . . . A 2 LEU H . 30470 1 7 . 1 1 2 2 LEU HA H 1 5.206 0.001 . 1 . . . . A 2 LEU HA . 30470 1 8 . 1 1 2 2 LEU HB2 H 1 1.473 0.003 . 2 . . . . A 2 LEU HB2 . 30470 1 9 . 1 1 2 2 LEU HB3 H 1 1.917 0.002 . 2 . . . . A 2 LEU HB3 . 30470 1 10 . 1 1 2 2 LEU HG H 1 1.709 0.000 . 1 . . . . A 2 LEU HG . 30470 1 11 . 1 1 2 2 LEU HD11 H 1 0.999 0.008 . 2 . . . . A 2 LEU HD11 . 30470 1 12 . 1 1 2 2 LEU HD12 H 1 0.999 0.008 . 2 . . . . A 2 LEU HD12 . 30470 1 13 . 1 1 2 2 LEU HD13 H 1 0.999 0.008 . 2 . . . . A 2 LEU HD13 . 30470 1 14 . 1 1 2 2 LEU HD21 H 1 0.997 0.006 . 2 . . . . A 2 LEU HD21 . 30470 1 15 . 1 1 2 2 LEU HD22 H 1 0.997 0.006 . 2 . . . . A 2 LEU HD22 . 30470 1 16 . 1 1 2 2 LEU HD23 H 1 0.997 0.006 . 2 . . . . A 2 LEU HD23 . 30470 1 17 . 1 1 2 2 LEU CB C 13 45.398 0.013 . 1 . . . . A 2 LEU CB . 30470 1 18 . 1 1 2 2 LEU CD1 C 13 25.575 0.000 . 1 . . . . A 2 LEU CD1 . 30470 1 19 . 1 1 2 2 LEU CD2 C 13 24.509 0.000 . 1 . . . . A 2 LEU CD2 . 30470 1 20 . 1 1 2 2 LEU N N 15 121.306 0.000 . 1 . . . . A 2 LEU N . 30470 1 21 . 1 1 3 3 PRO HA H 1 4.745 0.007 . 1 . . . . A 3 PRO HA . 30470 1 22 . 1 1 3 3 PRO HB2 H 1 1.222 0.001 . 2 . . . . A 3 PRO HB2 . 30470 1 23 . 1 1 3 3 PRO HB3 H 1 2.235 0.002 . 2 . . . . A 3 PRO HB3 . 30470 1 24 . 1 1 3 3 PRO HG2 H 1 2.018 0.014 . 2 . . . . A 3 PRO HG2 . 30470 1 25 . 1 1 3 3 PRO HG3 H 1 2.170 0.006 . 2 . . . . A 3 PRO HG3 . 30470 1 26 . 1 1 3 3 PRO HD2 H 1 3.773 0.009 . 2 . . . . A 3 PRO HD2 . 30470 1 27 . 1 1 3 3 PRO HD3 H 1 3.773 0.009 . 2 . . . . A 3 PRO HD3 . 30470 1 28 . 1 1 3 3 PRO CB C 13 27.567 0.004 . 1 . . . . A 3 PRO CB . 30470 1 29 . 1 1 3 3 PRO CG C 13 27.312 0.007 . 1 . . . . A 3 PRO CG . 30470 1 30 . 1 1 3 3 PRO CD C 13 49.943 0.000 . 1 . . . . A 3 PRO CD . 30470 1 31 . 1 1 4 4 ILE H H 1 7.931 0.004 . 1 . . . . A 4 ILE H . 30470 1 32 . 1 1 4 4 ILE HA H 1 4.689 0.004 . 1 . . . . A 4 ILE HA . 30470 1 33 . 1 1 4 4 ILE HB H 1 2.281 0.002 . 1 . . . . A 4 ILE HB . 30470 1 34 . 1 1 4 4 ILE HG12 H 1 1.149 0.002 . 2 . . . . A 4 ILE HG12 . 30470 1 35 . 1 1 4 4 ILE HG13 H 1 1.199 0.006 . 2 . . . . A 4 ILE HG13 . 30470 1 36 . 1 1 4 4 ILE HG21 H 1 0.927 0.001 . 1 . . . . A 4 ILE HG21 . 30470 1 37 . 1 1 4 4 ILE HG22 H 1 0.927 0.001 . 1 . . . . A 4 ILE HG22 . 30470 1 38 . 1 1 4 4 ILE HG23 H 1 0.927 0.001 . 1 . . . . A 4 ILE HG23 . 30470 1 39 . 1 1 4 4 ILE HD11 H 1 0.815 0.001 . 1 . . . . A 4 ILE HD11 . 30470 1 40 . 1 1 4 4 ILE HD12 H 1 0.815 0.001 . 1 . . . . A 4 ILE HD12 . 30470 1 41 . 1 1 4 4 ILE HD13 H 1 0.815 0.001 . 1 . . . . A 4 ILE HD13 . 30470 1 42 . 1 1 4 4 ILE CB C 13 38.034 0.000 . 1 . . . . A 4 ILE CB . 30470 1 43 . 1 1 4 4 ILE CG1 C 13 25.937 0.007 . 1 . . . . A 4 ILE CG1 . 30470 1 44 . 1 1 4 4 ILE CD1 C 13 17.537 0.000 . 1 . . . . A 4 ILE CD1 . 30470 1 45 . 1 1 4 4 ILE N N 15 115.664 0.000 . 1 . . . . A 4 ILE N . 30470 1 46 . 1 1 5 5 CYS H H 1 8.064 0.001 . 1 . . . . A 5 CYS H . 30470 1 47 . 1 1 5 5 CYS HA H 1 4.400 0.002 . 1 . . . . A 5 CYS HA . 30470 1 48 . 1 1 5 5 CYS HB2 H 1 3.086 0.005 . 2 . . . . A 5 CYS HB2 . 30470 1 49 . 1 1 5 5 CYS HB3 H 1 3.375 0.003 . 2 . . . . A 5 CYS HB3 . 30470 1 50 . 1 1 5 5 CYS CA C 13 59.728 0.000 . 1 . . . . A 5 CYS CA . 30470 1 51 . 1 1 5 5 CYS CB C 13 49.193 0.020 . 1 . . . . A 5 CYS CB . 30470 1 52 . 1 1 5 5 CYS N N 15 119.701 0.000 . 1 . . . . A 5 CYS N . 30470 1 53 . 1 1 6 6 GLY H H 1 8.617 0.002 . 1 . . . . A 6 GLY H . 30470 1 54 . 1 1 6 6 GLY HA2 H 1 3.713 0.004 . 2 . . . . A 6 GLY HA2 . 30470 1 55 . 1 1 6 6 GLY HA3 H 1 3.827 0.002 . 2 . . . . A 6 GLY HA3 . 30470 1 56 . 1 1 6 6 GLY CA C 13 46.534 0.000 . 1 . . . . A 6 GLY CA . 30470 1 57 . 1 1 6 6 GLY N N 15 110.490 0.000 . 1 . . . . A 6 GLY N . 30470 1 58 . 1 1 7 7 GLU H H 1 7.169 0.001 . 1 . . . . A 7 GLU H . 30470 1 59 . 1 1 7 7 GLU HA H 1 4.700 0.006 . 1 . . . . A 7 GLU HA . 30470 1 60 . 1 1 7 7 GLU HB2 H 1 1.823 0.006 . 2 . . . . A 7 GLU HB2 . 30470 1 61 . 1 1 7 7 GLU HB3 H 1 1.895 0.004 . 2 . . . . A 7 GLU HB3 . 30470 1 62 . 1 1 7 7 GLU HG2 H 1 2.374 0.005 . 2 . . . . A 7 GLU HG2 . 30470 1 63 . 1 1 7 7 GLU HG3 H 1 2.474 0.002 . 2 . . . . A 7 GLU HG3 . 30470 1 64 . 1 1 7 7 GLU CB C 13 32.642 0.007 . 1 . . . . A 7 GLU CB . 30470 1 65 . 1 1 7 7 GLU CG C 13 35.659 0.010 . 1 . . . . A 7 GLU CG . 30470 1 66 . 1 1 7 7 GLU N N 15 117.189 0.000 . 1 . . . . A 7 GLU N . 30470 1 67 . 1 1 8 8 THR H H 1 8.603 0.002 . 1 . . . . A 8 THR H . 30470 1 68 . 1 1 8 8 THR HA H 1 4.693 0.004 . 1 . . . . A 8 THR HA . 30470 1 69 . 1 1 8 8 THR HB H 1 4.460 0.002 . 1 . . . . A 8 THR HB . 30470 1 70 . 1 1 8 8 THR HG21 H 1 1.265 0.001 . 1 . . . . A 8 THR HG21 . 30470 1 71 . 1 1 8 8 THR HG22 H 1 1.265 0.001 . 1 . . . . A 8 THR HG22 . 30470 1 72 . 1 1 8 8 THR HG23 H 1 1.265 0.001 . 1 . . . . A 8 THR HG23 . 30470 1 73 . 1 1 8 8 THR CB C 13 71.367 0.000 . 1 . . . . A 8 THR CB . 30470 1 74 . 1 1 8 8 THR CG2 C 13 21.592 0.000 . 1 . . . . A 8 THR CG2 . 30470 1 75 . 1 1 8 8 THR N N 15 116.689 0.000 . 1 . . . . A 8 THR N . 30470 1 76 . 1 1 9 9 CYS H H 1 8.484 0.001 . 1 . . . . A 9 CYS H . 30470 1 77 . 1 1 9 9 CYS HA H 1 5.199 0.001 . 1 . . . . A 9 CYS HA . 30470 1 78 . 1 1 9 9 CYS HB2 H 1 2.575 0.006 . 2 . . . . A 9 CYS HB2 . 30470 1 79 . 1 1 9 9 CYS HB3 H 1 3.145 0.005 . 2 . . . . A 9 CYS HB3 . 30470 1 80 . 1 1 9 9 CYS CB C 13 49.758 0.040 . 1 . . . . A 9 CYS CB . 30470 1 81 . 1 1 9 9 CYS N N 15 116.458 0.000 . 1 . . . . A 9 CYS N . 30470 1 82 . 1 1 10 10 LEU H H 1 8.808 0.002 . 1 . . . . A 10 LEU H . 30470 1 83 . 1 1 10 10 LEU HA H 1 4.024 0.002 . 1 . . . . A 10 LEU HA . 30470 1 84 . 1 1 10 10 LEU HB2 H 1 1.679 0.000 . 2 . . . . A 10 LEU HB2 . 30470 1 85 . 1 1 10 10 LEU HB3 H 1 1.722 0.006 . 2 . . . . A 10 LEU HB3 . 30470 1 86 . 1 1 10 10 LEU HD11 H 1 0.991 0.010 . 2 . . . . A 10 LEU HD11 . 30470 1 87 . 1 1 10 10 LEU HD12 H 1 0.991 0.010 . 2 . . . . A 10 LEU HD12 . 30470 1 88 . 1 1 10 10 LEU HD13 H 1 0.991 0.010 . 2 . . . . A 10 LEU HD13 . 30470 1 89 . 1 1 10 10 LEU HD21 H 1 0.963 0.006 . 2 . . . . A 10 LEU HD21 . 30470 1 90 . 1 1 10 10 LEU HD22 H 1 0.963 0.006 . 2 . . . . A 10 LEU HD22 . 30470 1 91 . 1 1 10 10 LEU HD23 H 1 0.963 0.006 . 2 . . . . A 10 LEU HD23 . 30470 1 92 . 1 1 10 10 LEU CA C 13 58.671 0.000 . 1 . . . . A 10 LEU CA . 30470 1 93 . 1 1 10 10 LEU CB C 13 41.722 0.008 . 1 . . . . A 10 LEU CB . 30470 1 94 . 1 1 10 10 LEU CD1 C 13 22.634 0.000 . 1 . . . . A 10 LEU CD1 . 30470 1 95 . 1 1 10 10 LEU N N 15 124.801 0.000 . 1 . . . . A 10 LEU N . 30470 1 96 . 1 1 11 11 LEU H H 1 8.157 0.002 . 1 . . . . A 11 LEU H . 30470 1 97 . 1 1 11 11 LEU HA H 1 4.560 0.003 . 1 . . . . A 11 LEU HA . 30470 1 98 . 1 1 11 11 LEU HB2 H 1 1.734 0.002 . 2 . . . . A 11 LEU HB2 . 30470 1 99 . 1 1 11 11 LEU HB3 H 1 1.831 0.004 . 2 . . . . A 11 LEU HB3 . 30470 1 100 . 1 1 11 11 LEU HG H 1 1.614 0.002 . 1 . . . . A 11 LEU HG . 30470 1 101 . 1 1 11 11 LEU HD11 H 1 0.953 0.000 . 2 . . . . A 11 LEU HD11 . 30470 1 102 . 1 1 11 11 LEU HD12 H 1 0.953 0.000 . 2 . . . . A 11 LEU HD12 . 30470 1 103 . 1 1 11 11 LEU HD13 H 1 0.953 0.000 . 2 . . . . A 11 LEU HD13 . 30470 1 104 . 1 1 11 11 LEU HD21 H 1 0.870 0.000 . 2 . . . . A 11 LEU HD21 . 30470 1 105 . 1 1 11 11 LEU HD22 H 1 0.870 0.000 . 2 . . . . A 11 LEU HD22 . 30470 1 106 . 1 1 11 11 LEU HD23 H 1 0.870 0.000 . 2 . . . . A 11 LEU HD23 . 30470 1 107 . 1 1 11 11 LEU CA C 13 54.519 0.000 . 1 . . . . A 11 LEU CA . 30470 1 108 . 1 1 11 11 LEU CB C 13 40.978 0.009 . 1 . . . . A 11 LEU CB . 30470 1 109 . 1 1 11 11 LEU CG C 13 27.240 0.000 . 1 . . . . A 11 LEU CG . 30470 1 110 . 1 1 11 11 LEU CD2 C 13 22.665 0.000 . 1 . . . . A 11 LEU CD2 . 30470 1 111 . 1 1 11 11 LEU N N 15 115.480 0.000 . 1 . . . . A 11 LEU N . 30470 1 112 . 1 1 12 12 GLY H H 1 7.786 0.002 . 1 . . . . A 12 GLY H . 30470 1 113 . 1 1 12 12 GLY HA2 H 1 3.806 0.003 . 2 . . . . A 12 GLY HA2 . 30470 1 114 . 1 1 12 12 GLY HA3 H 1 4.289 0.002 . 2 . . . . A 12 GLY HA3 . 30470 1 115 . 1 1 12 12 GLY CA C 13 46.286 0.000 . 1 . . . . A 12 GLY CA . 30470 1 116 . 1 1 12 12 GLY N N 15 105.194 0.000 . 1 . . . . A 12 GLY N . 30470 1 117 . 1 1 13 13 LYS H H 1 7.618 0.002 . 1 . . . . A 13 LYS H . 30470 1 118 . 1 1 13 13 LYS HA H 1 4.590 0.003 . 1 . . . . A 13 LYS HA . 30470 1 119 . 1 1 13 13 LYS HB2 H 1 1.472 0.005 . 2 . . . . A 13 LYS HB2 . 30470 1 120 . 1 1 13 13 LYS HB3 H 1 1.472 0.005 . 2 . . . . A 13 LYS HB3 . 30470 1 121 . 1 1 13 13 LYS HG2 H 1 0.973 0.003 . 2 . . . . A 13 LYS HG2 . 30470 1 122 . 1 1 13 13 LYS HG3 H 1 1.019 0.006 . 2 . . . . A 13 LYS HG3 . 30470 1 123 . 1 1 13 13 LYS HD2 H 1 1.531 0.002 . 2 . . . . A 13 LYS HD2 . 30470 1 124 . 1 1 13 13 LYS HD3 H 1 1.531 0.002 . 2 . . . . A 13 LYS HD3 . 30470 1 125 . 1 1 13 13 LYS HE2 H 1 2.788 0.001 . 2 . . . . A 13 LYS HE2 . 30470 1 126 . 1 1 13 13 LYS HE3 H 1 2.788 0.001 . 2 . . . . A 13 LYS HE3 . 30470 1 127 . 1 1 13 13 LYS HZ1 H 1 7.478 0.001 . 1 . . . . A 13 LYS HZ1 . 30470 1 128 . 1 1 13 13 LYS HZ2 H 1 7.478 0.001 . 1 . . . . A 13 LYS HZ2 . 30470 1 129 . 1 1 13 13 LYS HZ3 H 1 7.478 0.001 . 1 . . . . A 13 LYS HZ3 . 30470 1 130 . 1 1 13 13 LYS CB C 13 35.912 0.000 . 1 . . . . A 13 LYS CB . 30470 1 131 . 1 1 13 13 LYS CD C 13 28.951 0.000 . 1 . . . . A 13 LYS CD . 30470 1 132 . 1 1 13 13 LYS CE C 13 42.150 0.000 . 1 . . . . A 13 LYS CE . 30470 1 133 . 1 1 13 13 LYS N N 15 119.910 0.000 . 1 . . . . A 13 LYS N . 30470 1 134 . 1 1 14 14 CYS H H 1 8.351 0.004 . 1 . . . . A 14 CYS H . 30470 1 135 . 1 1 14 14 CYS HA H 1 4.614 0.006 . 1 . . . . A 14 CYS HA . 30470 1 136 . 1 1 14 14 CYS HB2 H 1 2.641 0.007 . 2 . . . . A 14 CYS HB2 . 30470 1 137 . 1 1 14 14 CYS HB3 H 1 3.164 0.002 . 2 . . . . A 14 CYS HB3 . 30470 1 138 . 1 1 14 14 CYS CB C 13 44.375 0.042 . 1 . . . . A 14 CYS CB . 30470 1 139 . 1 1 14 14 CYS N N 15 121.925 0.000 . 1 . . . . A 14 CYS N . 30470 1 140 . 1 1 15 15 TYR H H 1 11.594 0.002 . 1 . . . . A 15 TYR H . 30470 1 141 . 1 1 15 15 TYR HA H 1 4.363 0.004 . 1 . . . . A 15 TYR HA . 30470 1 142 . 1 1 15 15 TYR HB2 H 1 2.827 0.008 . 2 . . . . A 15 TYR HB2 . 30470 1 143 . 1 1 15 15 TYR HB3 H 1 3.141 0.010 . 2 . . . . A 15 TYR HB3 . 30470 1 144 . 1 1 15 15 TYR HD1 H 1 7.208 0.005 . 1 . . . . A 15 TYR HD1 . 30470 1 145 . 1 1 15 15 TYR HD2 H 1 7.208 0.005 . 1 . . . . A 15 TYR HD2 . 30470 1 146 . 1 1 15 15 TYR HE1 H 1 6.773 0.000 . 1 . . . . A 15 TYR HE1 . 30470 1 147 . 1 1 15 15 TYR HE2 H 1 6.773 0.000 . 1 . . . . A 15 TYR HE2 . 30470 1 148 . 1 1 15 15 TYR CA C 13 59.625 0.000 . 1 . . . . A 15 TYR CA . 30470 1 149 . 1 1 15 15 TYR CB C 13 39.592 0.024 . 1 . . . . A 15 TYR CB . 30470 1 150 . 1 1 15 15 TYR N N 15 126.695 0.000 . 1 . . . . A 15 TYR N . 30470 1 151 . 1 1 16 16 THR H H 1 10.018 0.019 . 1 . . . . A 16 THR H . 30470 1 152 . 1 1 16 16 THR HA H 1 4.349 0.002 . 1 . . . . A 16 THR HA . 30470 1 153 . 1 1 16 16 THR HB H 1 4.350 0.002 . 1 . . . . A 16 THR HB . 30470 1 154 . 1 1 16 16 THR HG21 H 1 1.353 0.001 . 1 . . . . A 16 THR HG21 . 30470 1 155 . 1 1 16 16 THR HG22 H 1 1.353 0.001 . 1 . . . . A 16 THR HG22 . 30470 1 156 . 1 1 16 16 THR HG23 H 1 1.353 0.001 . 1 . . . . A 16 THR HG23 . 30470 1 157 . 1 1 16 16 THR CA C 13 62.627 0.000 . 1 . . . . A 16 THR CA . 30470 1 158 . 1 1 16 16 THR CB C 13 69.144 0.000 . 1 . . . . A 16 THR CB . 30470 1 159 . 1 1 16 16 THR CG2 C 13 21.478 0.000 . 1 . . . . A 16 THR CG2 . 30470 1 160 . 1 1 16 16 THR N N 15 126.019 0.000 . 1 . . . . A 16 THR N . 30470 1 161 . 1 1 17 17 PRO HA H 1 4.227 0.004 . 1 . . . . A 17 PRO HA . 30470 1 162 . 1 1 17 17 PRO HB2 H 1 1.898 0.002 . 2 . . . . A 17 PRO HB2 . 30470 1 163 . 1 1 17 17 PRO HB3 H 1 2.321 0.001 . 2 . . . . A 17 PRO HB3 . 30470 1 164 . 1 1 17 17 PRO HG2 H 1 2.029 0.001 . 2 . . . . A 17 PRO HG2 . 30470 1 165 . 1 1 17 17 PRO HG3 H 1 2.167 0.004 . 2 . . . . A 17 PRO HG3 . 30470 1 166 . 1 1 17 17 PRO HD2 H 1 3.719 0.002 . 2 . . . . A 17 PRO HD2 . 30470 1 167 . 1 1 17 17 PRO HD3 H 1 4.172 0.002 . 2 . . . . A 17 PRO HD3 . 30470 1 168 . 1 1 17 17 PRO CA C 13 64.466 0.000 . 1 . . . . A 17 PRO CA . 30470 1 169 . 1 1 17 17 PRO CB C 13 31.927 0.036 . 1 . . . . A 17 PRO CB . 30470 1 170 . 1 1 17 17 PRO CG C 13 27.790 0.013 . 1 . . . . A 17 PRO CG . 30470 1 171 . 1 1 17 17 PRO CD C 13 51.562 0.004 . 1 . . . . A 17 PRO CD . 30470 1 172 . 1 1 18 18 GLY H H 1 8.717 0.002 . 1 . . . . A 18 GLY H . 30470 1 173 . 1 1 18 18 GLY HA2 H 1 3.709 0.001 . 2 . . . . A 18 GLY HA2 . 30470 1 174 . 1 1 18 18 GLY HA3 H 1 4.150 0.004 . 2 . . . . A 18 GLY HA3 . 30470 1 175 . 1 1 18 18 GLY CA C 13 45.334 0.049 . 1 . . . . A 18 GLY CA . 30470 1 176 . 1 1 18 18 GLY N N 15 111.099 0.000 . 1 . . . . A 18 GLY N . 30470 1 177 . 1 1 19 19 CYS H H 1 7.698 0.002 . 1 . . . . A 19 CYS H . 30470 1 178 . 1 1 19 19 CYS HA H 1 5.418 0.002 . 1 . . . . A 19 CYS HA . 30470 1 179 . 1 1 19 19 CYS HB2 H 1 2.593 0.006 . 2 . . . . A 19 CYS HB2 . 30470 1 180 . 1 1 19 19 CYS HB3 H 1 3.845 0.001 . 2 . . . . A 19 CYS HB3 . 30470 1 181 . 1 1 19 19 CYS CA C 13 58.037 0.000 . 1 . . . . A 19 CYS CA . 30470 1 182 . 1 1 19 19 CYS CB C 13 49.615 0.000 . 1 . . . . A 19 CYS CB . 30470 1 183 . 1 1 20 20 SER H H 1 9.619 0.002 . 1 . . . . A 20 SER H . 30470 1 184 . 1 1 20 20 SER HA H 1 4.676 0.004 . 1 . . . . A 20 SER HA . 30470 1 185 . 1 1 20 20 SER HB2 H 1 3.760 0.005 . 2 . . . . A 20 SER HB2 . 30470 1 186 . 1 1 20 20 SER HB3 H 1 3.794 0.017 . 2 . . . . A 20 SER HB3 . 30470 1 187 . 1 1 20 20 SER CB C 13 65.655 0.007 . 1 . . . . A 20 SER CB . 30470 1 188 . 1 1 20 20 SER N N 15 117.405 0.000 . 1 . . . . A 20 SER N . 30470 1 189 . 1 1 21 21 CYS H H 1 8.858 0.002 . 1 . . . . A 21 CYS H . 30470 1 190 . 1 1 21 21 CYS HA H 1 4.685 0.003 . 1 . . . . A 21 CYS HA . 30470 1 191 . 1 1 21 21 CYS HB2 H 1 2.918 0.003 . 2 . . . . A 21 CYS HB2 . 30470 1 192 . 1 1 21 21 CYS HB3 H 1 2.963 0.002 . 2 . . . . A 21 CYS HB3 . 30470 1 193 . 1 1 21 21 CYS CB C 13 41.517 0.041 . 1 . . . . A 21 CYS CB . 30470 1 194 . 1 1 22 22 ARG H H 1 9.104 0.002 . 1 . . . . A 22 ARG H . 30470 1 195 . 1 1 22 22 ARG HA H 1 4.612 0.003 . 1 . . . . A 22 ARG HA . 30470 1 196 . 1 1 22 22 ARG HB2 H 1 1.787 0.005 . 2 . . . . A 22 ARG HB2 . 30470 1 197 . 1 1 22 22 ARG HB3 H 1 1.787 0.005 . 2 . . . . A 22 ARG HB3 . 30470 1 198 . 1 1 22 22 ARG HG2 H 1 1.406 0.004 . 2 . . . . A 22 ARG HG2 . 30470 1 199 . 1 1 22 22 ARG HG3 H 1 1.473 0.001 . 2 . . . . A 22 ARG HG3 . 30470 1 200 . 1 1 22 22 ARG HD2 H 1 2.528 0.001 . 2 . . . . A 22 ARG HD2 . 30470 1 201 . 1 1 22 22 ARG HD3 H 1 2.811 0.001 . 2 . . . . A 22 ARG HD3 . 30470 1 202 . 1 1 22 22 ARG HE H 1 6.876 0.001 . 1 . . . . A 22 ARG HE . 30470 1 203 . 1 1 22 22 ARG CB C 13 28.908 0.000 . 1 . . . . A 22 ARG CB . 30470 1 204 . 1 1 22 22 ARG CG C 13 26.512 0.000 . 1 . . . . A 22 ARG CG . 30470 1 205 . 1 1 22 22 ARG CD C 13 43.323 0.049 . 1 . . . . A 22 ARG CD . 30470 1 206 . 1 1 22 22 ARG N N 15 133.822 0.000 . 1 . . . . A 22 ARG N . 30470 1 207 . 1 1 23 23 ARG H H 1 8.388 0.001 . 1 . . . . A 23 ARG H . 30470 1 208 . 1 1 23 23 ARG HA H 1 4.096 0.001 . 1 . . . . A 23 ARG HA . 30470 1 209 . 1 1 23 23 ARG HB2 H 1 1.791 0.006 . 2 . . . . A 23 ARG HB2 . 30470 1 210 . 1 1 23 23 ARG HB3 H 1 1.854 0.002 . 2 . . . . A 23 ARG HB3 . 30470 1 211 . 1 1 23 23 ARG HG2 H 1 1.483 0.003 . 2 . . . . A 23 ARG HG2 . 30470 1 212 . 1 1 23 23 ARG HG3 H 1 1.853 0.002 . 2 . . . . A 23 ARG HG3 . 30470 1 213 . 1 1 23 23 ARG HD2 H 1 3.213 0.001 . 2 . . . . A 23 ARG HD2 . 30470 1 214 . 1 1 23 23 ARG HD3 H 1 3.213 0.001 . 2 . . . . A 23 ARG HD3 . 30470 1 215 . 1 1 23 23 ARG HE H 1 7.221 0.002 . 1 . . . . A 23 ARG HE . 30470 1 216 . 1 1 23 23 ARG CA C 13 56.569 0.000 . 1 . . . . A 23 ARG CA . 30470 1 217 . 1 1 23 23 ARG CB C 13 31.266 0.005 . 1 . . . . A 23 ARG CB . 30470 1 218 . 1 1 23 23 ARG CG C 13 26.377 0.036 . 1 . . . . A 23 ARG CG . 30470 1 219 . 1 1 23 23 ARG CD C 13 43.794 0.000 . 1 . . . . A 23 ARG CD . 30470 1 220 . 1 1 23 23 ARG N N 15 125.667 0.000 . 1 . . . . A 23 ARG N . 30470 1 221 . 1 1 24 24 PRO HA H 1 4.479 0.002 . 1 . . . . A 24 PRO HA . 30470 1 222 . 1 1 24 24 PRO HB2 H 1 1.984 0.001 . 2 . . . . A 24 PRO HB2 . 30470 1 223 . 1 1 24 24 PRO HB3 H 1 2.572 0.002 . 2 . . . . A 24 PRO HB3 . 30470 1 224 . 1 1 24 24 PRO HG2 H 1 1.787 0.005 . 2 . . . . A 24 PRO HG2 . 30470 1 225 . 1 1 24 24 PRO HG3 H 1 2.091 0.003 . 2 . . . . A 24 PRO HG3 . 30470 1 226 . 1 1 24 24 PRO HD2 H 1 3.558 0.002 . 2 . . . . A 24 PRO HD2 . 30470 1 227 . 1 1 24 24 PRO HD3 H 1 3.671 0.003 . 2 . . . . A 24 PRO HD3 . 30470 1 228 . 1 1 24 24 PRO CA C 13 65.702 0.000 . 1 . . . . A 24 PRO CA . 30470 1 229 . 1 1 24 24 PRO CB C 13 33.611 0.003 . 1 . . . . A 24 PRO CB . 30470 1 230 . 1 1 24 24 PRO CG C 13 24.386 0.002 . 1 . . . . A 24 PRO CG . 30470 1 231 . 1 1 24 24 PRO CD C 13 49.036 0.007 . 1 . . . . A 24 PRO CD . 30470 1 232 . 1 1 25 25 VAL H H 1 8.543 0.001 . 1 . . . . A 25 VAL H . 30470 1 233 . 1 1 25 25 VAL HA H 1 4.250 0.002 . 1 . . . . A 25 VAL HA . 30470 1 234 . 1 1 25 25 VAL HB H 1 2.051 0.002 . 1 . . . . A 25 VAL HB . 30470 1 235 . 1 1 25 25 VAL HG11 H 1 0.933 0.001 . 2 . . . . A 25 VAL HG11 . 30470 1 236 . 1 1 25 25 VAL HG12 H 1 0.933 0.001 . 2 . . . . A 25 VAL HG12 . 30470 1 237 . 1 1 25 25 VAL HG13 H 1 0.933 0.001 . 2 . . . . A 25 VAL HG13 . 30470 1 238 . 1 1 25 25 VAL HG21 H 1 0.506 0.003 . 2 . . . . A 25 VAL HG21 . 30470 1 239 . 1 1 25 25 VAL HG22 H 1 0.506 0.003 . 2 . . . . A 25 VAL HG22 . 30470 1 240 . 1 1 25 25 VAL HG23 H 1 0.506 0.003 . 2 . . . . A 25 VAL HG23 . 30470 1 241 . 1 1 25 25 VAL CA C 13 62.937 0.000 . 1 . . . . A 25 VAL CA . 30470 1 242 . 1 1 25 25 VAL CB C 13 34.834 0.000 . 1 . . . . A 25 VAL CB . 30470 1 243 . 1 1 25 25 VAL CG1 C 13 22.170 0.000 . 1 . . . . A 25 VAL CG1 . 30470 1 244 . 1 1 25 25 VAL CG2 C 13 21.574 0.000 . 1 . . . . A 25 VAL CG2 . 30470 1 245 . 1 1 25 25 VAL N N 15 129.515 0.000 . 1 . . . . A 25 VAL N . 30470 1 246 . 1 1 26 26 CYS H H 1 7.695 0.002 . 1 . . . . A 26 CYS H . 30470 1 247 . 1 1 26 26 CYS HA H 1 4.973 0.003 . 1 . . . . A 26 CYS HA . 30470 1 248 . 1 1 26 26 CYS HB2 H 1 2.870 0.007 . 2 . . . . A 26 CYS HB2 . 30470 1 249 . 1 1 26 26 CYS HB3 H 1 3.161 0.005 . 2 . . . . A 26 CYS HB3 . 30470 1 250 . 1 1 26 26 CYS CA C 13 55.789 0.000 . 1 . . . . A 26 CYS CA . 30470 1 251 . 1 1 26 26 CYS CB C 13 44.195 0.000 . 1 . . . . A 26 CYS CB . 30470 1 252 . 1 1 27 27 TYR H H 1 9.556 0.003 . 1 . . . . A 27 TYR H . 30470 1 253 . 1 1 27 27 TYR HA H 1 5.005 0.005 . 1 . . . . A 27 TYR HA . 30470 1 254 . 1 1 27 27 TYR HB2 H 1 2.518 0.003 . 2 . . . . A 27 TYR HB2 . 30470 1 255 . 1 1 27 27 TYR HB3 H 1 2.862 0.001 . 2 . . . . A 27 TYR HB3 . 30470 1 256 . 1 1 27 27 TYR HD1 H 1 6.743 0.002 . 1 . . . . A 27 TYR HD1 . 30470 1 257 . 1 1 27 27 TYR HD2 H 1 6.743 0.002 . 1 . . . . A 27 TYR HD2 . 30470 1 258 . 1 1 27 27 TYR HE1 H 1 6.809 0.002 . 1 . . . . A 27 TYR HE1 . 30470 1 259 . 1 1 27 27 TYR HE2 H 1 6.809 0.002 . 1 . . . . A 27 TYR HE2 . 30470 1 260 . 1 1 27 27 TYR CA C 13 57.367 0.000 . 1 . . . . A 27 TYR CA . 30470 1 261 . 1 1 27 27 TYR CB C 13 43.078 0.000 . 1 . . . . A 27 TYR CB . 30470 1 262 . 1 1 27 27 TYR N N 15 123.462 0.000 . 1 . . . . A 27 TYR N . 30470 1 263 . 1 1 28 28 LYS H H 1 9.225 0.001 . 1 . . . . A 28 LYS H . 30470 1 264 . 1 1 28 28 LYS HA H 1 4.683 0.004 . 1 . . . . A 28 LYS HA . 30470 1 265 . 1 1 28 28 LYS HB2 H 1 1.709 0.004 . 2 . . . . A 28 LYS HB2 . 30470 1 266 . 1 1 28 28 LYS HB3 H 1 1.894 0.004 . 2 . . . . A 28 LYS HB3 . 30470 1 267 . 1 1 28 28 LYS HG2 H 1 1.305 0.029 . 2 . . . . A 28 LYS HG2 . 30470 1 268 . 1 1 28 28 LYS HG3 H 1 1.357 0.031 . 2 . . . . A 28 LYS HG3 . 30470 1 269 . 1 1 28 28 LYS HD2 H 1 1.653 0.004 . 2 . . . . A 28 LYS HD2 . 30470 1 270 . 1 1 28 28 LYS HD3 H 1 1.653 0.004 . 2 . . . . A 28 LYS HD3 . 30470 1 271 . 1 1 28 28 LYS HE2 H 1 2.919 0.004 . 2 . . . . A 28 LYS HE2 . 30470 1 272 . 1 1 28 28 LYS HE3 H 1 2.919 0.004 . 2 . . . . A 28 LYS HE3 . 30470 1 273 . 1 1 28 28 LYS HZ1 H 1 7.609 0.001 . 1 . . . . A 28 LYS HZ1 . 30470 1 274 . 1 1 28 28 LYS HZ2 H 1 7.609 0.001 . 1 . . . . A 28 LYS HZ2 . 30470 1 275 . 1 1 28 28 LYS HZ3 H 1 7.609 0.001 . 1 . . . . A 28 LYS HZ3 . 30470 1 276 . 1 1 28 28 LYS CB C 13 35.161 0.010 . 1 . . . . A 28 LYS CB . 30470 1 277 . 1 1 28 28 LYS CG C 13 25.005 0.010 . 1 . . . . A 28 LYS CG . 30470 1 278 . 1 1 28 28 LYS CD C 13 29.607 0.000 . 1 . . . . A 28 LYS CD . 30470 1 279 . 1 1 28 28 LYS CE C 13 42.257 0.000 . 1 . . . . A 28 LYS CE . 30470 1 280 . 1 1 28 28 LYS N N 15 122.858 0.000 . 1 . . . . A 28 LYS N . 30470 1 281 . 1 1 29 29 ASN H H 1 9.437 0.001 . 1 . . . . A 29 ASN H . 30470 1 282 . 1 1 29 29 ASN HA H 1 4.388 0.001 . 1 . . . . A 29 ASN HA . 30470 1 283 . 1 1 29 29 ASN HB2 H 1 2.905 0.004 . 2 . . . . A 29 ASN HB2 . 30470 1 284 . 1 1 29 29 ASN HB3 H 1 3.121 0.004 . 2 . . . . A 29 ASN HB3 . 30470 1 285 . 1 1 29 29 ASN HD21 H 1 7.542 0.002 . 2 . . . . A 29 ASN HD21 . 30470 1 286 . 1 1 29 29 ASN HD22 H 1 6.966 0.002 . 2 . . . . A 29 ASN HD22 . 30470 1 287 . 1 1 29 29 ASN CA C 13 54.545 0.000 . 1 . . . . A 29 ASN CA . 30470 1 288 . 1 1 29 29 ASN CB C 13 37.508 0.008 . 1 . . . . A 29 ASN CB . 30470 1 289 . 1 1 29 29 ASN ND2 N 15 112.639 0.000 . 1 . . . . A 29 ASN ND2 . 30470 1 stop_ save_