data_25598 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25598 _Entry.Title ; SOLUTION NMR STRUCTURE OF ASTEROPSIN F FROM MARINE SPONGE ASTEROPUS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-07 _Entry.Accession_date 2015-05-07 _Entry.Last_release_date 2016-06-06 _Entry.Original_release_date 2016-06-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Mingzhi Su . . . . 25598 2 Jee Jung . H. . . 25598 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25598 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID KNOTTIN . 25598 SPONGE . 25598 TOXIN . 25598 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25598 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 96 25598 '1H chemical shifts' 210 25598 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 . . 2016-08-24 2015-05-07 update BMRB 'update entry citation' 25598 1 . . 2016-06-06 2015-05-07 original author 'original release' 25598 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N2G 'BMRB Entry Tracking System' 25598 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25598 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27189887 _Citation.Full_citation . _Citation.Title ; Stable and non-cytotoxic cystine knot peptides from a marine sponge asteropus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Bioorg Med Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 13 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 2979 _Citation.Page_last 2987 _Citation.Year 2016 _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 Mingzhi Su . . . . 25598 1 2 Huayue Li . . . . 25598 1 3 Haibo Wang . . . . 25598 1 4 'Eun La' Kim . . . . 25598 1 5 'Hyung Sik' Kim . . . . 25598 1 6 Eun-Hee Kim . . . . 25598 1 7 Jaewon Lee . . . . 25598 1 8 Jee Jung . H. . . 25598 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25598 _Assembly.ID 1 _Assembly.Name 'ASTEROPSIN F FROM MARINE SPONGE ASTEROPUS' _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 'ASTEROPSIN F' 1 $Asteropsin_F A . yes native no no . . . 25598 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_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_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 1 1 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . 25598 1 2 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 25598 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . 25598 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Asteropsin_F _Entity.Sf_category entity _Entity.Sf_framecode Asteropsin_F _Entity.Entry_ID 25598 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Asteropsin_F _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 ; CPGEGEECDVEFNPCCPPLT CIPGDPYGICYII ; _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 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3548.054 _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 . CYS . 25598 1 2 . PRO . 25598 1 3 . GLY . 25598 1 4 . GLU . 25598 1 5 . GLY . 25598 1 6 . GLU . 25598 1 7 . GLU . 25598 1 8 . CYS . 25598 1 9 . ASP . 25598 1 10 . VAL . 25598 1 11 . GLU . 25598 1 12 . PHE . 25598 1 13 . ASN . 25598 1 14 . PRO . 25598 1 15 . CYS . 25598 1 16 . CYS . 25598 1 17 . PRO . 25598 1 18 . PRO . 25598 1 19 . LEU . 25598 1 20 . THR . 25598 1 21 . CYS . 25598 1 22 . ILE . 25598 1 23 . PRO . 25598 1 24 . GLY . 25598 1 25 . ASP . 25598 1 26 . PRO . 25598 1 27 . TYR . 25598 1 28 . GLY . 25598 1 29 . ILE . 25598 1 30 . CYS . 25598 1 31 . TYR . 25598 1 32 . ILE . 25598 1 33 . ILE . 25598 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 . CYS 1 1 25598 1 . PRO 2 2 25598 1 . GLY 3 3 25598 1 . GLU 4 4 25598 1 . GLY 5 5 25598 1 . GLU 6 6 25598 1 . GLU 7 7 25598 1 . CYS 8 8 25598 1 . ASP 9 9 25598 1 . VAL 10 10 25598 1 . GLU 11 11 25598 1 . PHE 12 12 25598 1 . ASN 13 13 25598 1 . PRO 14 14 25598 1 . CYS 15 15 25598 1 . CYS 16 16 25598 1 . PRO 17 17 25598 1 . PRO 18 18 25598 1 . LEU 19 19 25598 1 . THR 20 20 25598 1 . CYS 21 21 25598 1 . ILE 22 22 25598 1 . PRO 23 23 25598 1 . GLY 24 24 25598 1 . ASP 25 25 25598 1 . PRO 26 26 25598 1 . TYR 27 27 25598 1 . GLY 28 28 25598 1 . ILE 29 29 25598 1 . CYS 30 30 25598 1 . TYR 31 31 25598 1 . ILE 32 32 25598 1 . ILE 33 33 25598 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 25598 _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 $Asteropsin_F . 350938 organism . Asteropus Asteropus . . Eukaryota Metazoa Asteropus . . . . . . . . . . . . . . 25598 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 25598 _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 $Asteropsin_F . 'purified from the natural source' Asteropus . . . . . . . . . . . . . . . 25598 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25598 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system methanol _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 'Asteropsin F' 'natural abundance' . . 1 $Asteropsin_F . . 10 . . mg/mL . . . . 25598 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 25598 _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 7.0 . pH 25598 1 pressure 1 . atm 25598 1 temperature 298 . K 25598 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25598 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25598 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25598 1 'data analysis' 25598 1 'peak picking' 25598 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25598 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25598 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25598 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25598 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25598 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25598 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25598 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'BioSpin GmbH' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 25598 _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 spectrometer_1 Bruker 'BioSpin GmbH' . 900 . . . 25598 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 25598 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25598 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25598 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25598 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25598 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25598 _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 H 1 methanol 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 25598 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25598 _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 $chemical_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' . . . 25598 1 3 '2D DQF-COSY' . . . 25598 1 4 '2D 1H-13C HSQC' . . . 25598 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 $SPARKY . . 25598 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.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 CYS HA H 1 4.619 0.000 . . . . . A 1 CYS HA . 25598 1 2 . 1 1 1 1 CYS HB2 H 1 3.681 0.000 . . . . . A 1 CYS HB2 . 25598 1 3 . 1 1 1 1 CYS HB3 H 1 3.175 0.000 . . . . . A 1 CYS HB3 . 25598 1 4 . 1 1 1 1 CYS CA C 13 49.336 0.000 . . . . . A 1 CYS CA . 25598 1 5 . 1 1 1 1 CYS CB C 13 38.760 0.000 . . . . . A 1 CYS CB . 25598 1 6 . 1 1 2 2 PRO HA H 1 4.602 0.000 . . . . . A 2 PRO HA . 25598 1 7 . 1 1 2 2 PRO HB2 H 1 2.267 0.000 . . . . . A 2 PRO HB2 . 25598 1 8 . 1 1 2 2 PRO HB3 H 1 2.267 0.000 . . . . . A 2 PRO HB3 . 25598 1 9 . 1 1 2 2 PRO HG2 H 1 2.012 0.000 . . . . . A 2 PRO HG2 . 25598 1 10 . 1 1 2 2 PRO HG3 H 1 2.106 0.000 . . . . . A 2 PRO HG3 . 25598 1 11 . 1 1 2 2 PRO HD2 H 1 3.480 0.000 . . . . . A 2 PRO HD2 . 25598 1 12 . 1 1 2 2 PRO HD3 H 1 4.131 0.000 . . . . . A 2 PRO HD3 . 25598 1 13 . 1 1 2 2 PRO CA C 13 59.988 0.000 . . . . . A 2 PRO CA . 25598 1 14 . 1 1 2 2 PRO CB C 13 30.240 0.000 . . . . . A 2 PRO CB . 25598 1 15 . 1 1 2 2 PRO CG C 13 25.403 0.001 . . . . . A 2 PRO CG . 25598 1 16 . 1 1 2 2 PRO CD C 13 47.957 0.000 . . . . . A 2 PRO CD . 25598 1 17 . 1 1 3 3 GLY H H 1 7.939 0.000 . . . . . A 3 GLY H . 25598 1 18 . 1 1 3 3 GLY HA2 H 1 3.404 0.000 . . . . . A 3 GLY HA2 . 25598 1 19 . 1 1 3 3 GLY HA3 H 1 4.317 0.000 . . . . . A 3 GLY HA3 . 25598 1 20 . 1 1 3 3 GLY CA C 13 39.407 0.000 . . . . . A 3 GLY CA . 25598 1 21 . 1 1 4 4 GLU H H 1 8.370 0.000 . . . . . A 4 GLU H . 25598 1 22 . 1 1 4 4 GLU HA H 1 3.715 0.000 . . . . . A 4 GLU HA . 25598 1 23 . 1 1 4 4 GLU HB2 H 1 1.945 0.000 . . . . . A 4 GLU HB2 . 25598 1 24 . 1 1 4 4 GLU HB3 H 1 1.945 0.000 . . . . . A 4 GLU HB3 . 25598 1 25 . 1 1 4 4 GLU HG2 H 1 2.395 0.000 . . . . . A 4 GLU HG2 . 25598 1 26 . 1 1 4 4 GLU HG3 H 1 2.456 0.000 . . . . . A 4 GLU HG3 . 25598 1 27 . 1 1 4 4 GLU CA C 13 54.643 0.000 . . . . . A 4 GLU CA . 25598 1 28 . 1 1 4 4 GLU CB C 13 25.585 0.000 . . . . . A 4 GLU CB . 25598 1 29 . 1 1 4 4 GLU CG C 13 29.451 0.000 . . . . . A 4 GLU CG . 25598 1 30 . 1 1 5 5 GLY H H 1 9.299 0.000 . . . . . A 5 GLY H . 25598 1 31 . 1 1 5 5 GLY HA2 H 1 3.306 0.000 . . . . . A 5 GLY HA2 . 25598 1 32 . 1 1 5 5 GLY HA3 H 1 4.157 0.000 . . . . . A 5 GLY HA3 . 25598 1 33 . 1 1 5 5 GLY CA C 13 42.814 0.000 . . . . . A 5 GLY CA . 25598 1 34 . 1 1 6 6 GLU H H 1 7.885 0.000 . . . . . A 6 GLU H . 25598 1 35 . 1 1 6 6 GLU HA H 1 4.595 0.000 . . . . . A 6 GLU HA . 25598 1 36 . 1 1 6 6 GLU HB2 H 1 2.031 0.000 . . . . . A 6 GLU HB2 . 25598 1 37 . 1 1 6 6 GLU HB3 H 1 2.385 0.000 . . . . . A 6 GLU HB3 . 25598 1 38 . 1 1 6 6 GLU HG2 H 1 2.311 0.000 . . . . . A 6 GLU HG2 . 25598 1 39 . 1 1 6 6 GLU HG3 H 1 2.311 0.000 . . . . . A 6 GLU HG3 . 25598 1 40 . 1 1 6 6 GLU CA C 13 51.665 0.000 . . . . . A 6 GLU CA . 25598 1 41 . 1 1 6 6 GLU CB C 13 28.052 0.001 . . . . . A 6 GLU CB . 25598 1 42 . 1 1 6 6 GLU CG C 13 31.131 0.000 . . . . . A 6 GLU CG . 25598 1 43 . 1 1 7 7 GLU H H 1 8.444 0.000 . . . . . A 7 GLU H . 25598 1 44 . 1 1 7 7 GLU HA H 1 4.874 0.000 . . . . . A 7 GLU HA . 25598 1 45 . 1 1 7 7 GLU HB2 H 1 2.046 0.000 . . . . . A 7 GLU HB2 . 25598 1 46 . 1 1 7 7 GLU HB3 H 1 2.088 0.000 . . . . . A 7 GLU HB3 . 25598 1 47 . 1 1 7 7 GLU HG2 H 1 2.642 0.000 . . . . . A 7 GLU HG2 . 25598 1 48 . 1 1 7 7 GLU HG3 H 1 2.795 0.000 . . . . . A 7 GLU HG3 . 25598 1 49 . 1 1 7 7 GLU CA C 13 53.661 0.000 . . . . . A 7 GLU CA . 25598 1 50 . 1 1 7 7 GLU CB C 13 26.477 0.000 . . . . . A 7 GLU CB . 25598 1 51 . 1 1 7 7 GLU CG C 13 30.142 0.001 . . . . . A 7 GLU CG . 25598 1 52 . 1 1 8 8 CYS H H 1 8.627 0.000 . . . . . A 8 CYS H . 25598 1 53 . 1 1 8 8 CYS HA H 1 5.181 0.000 . . . . . A 8 CYS HA . 25598 1 54 . 1 1 8 8 CYS HB2 H 1 3.328 0.000 . . . . . A 8 CYS HB2 . 25598 1 55 . 1 1 8 8 CYS HB3 H 1 2.986 0.000 . . . . . A 8 CYS HB3 . 25598 1 56 . 1 1 8 8 CYS CA C 13 50.716 0.000 . . . . . A 8 CYS CA . 25598 1 57 . 1 1 8 8 CYS CB C 13 48.652 0.000 . . . . . A 8 CYS CB . 25598 1 58 . 1 1 9 9 ASP H H 1 7.775 0.000 . . . . . A 9 ASP H . 25598 1 59 . 1 1 9 9 ASP HA H 1 5.258 0.000 . . . . . A 9 ASP HA . 25598 1 60 . 1 1 9 9 ASP HB2 H 1 2.618 0.000 . . . . . A 9 ASP HB2 . 25598 1 61 . 1 1 9 9 ASP HB3 H 1 2.927 0.000 . . . . . A 9 ASP HB3 . 25598 1 62 . 1 1 9 9 ASP CA C 13 49.407 0.000 . . . . . A 9 ASP CA . 25598 1 63 . 1 1 9 9 ASP CB C 13 37.877 0.000 . . . . . A 9 ASP CB . 25598 1 64 . 1 1 10 10 VAL H H 1 8.711 0.000 . . . . . A 10 VAL H . 25598 1 65 . 1 1 10 10 VAL HA H 1 3.610 0.000 . . . . . A 10 VAL HA . 25598 1 66 . 1 1 10 10 VAL HB H 1 2.183 0.001 . . . . . A 10 VAL HB . 25598 1 67 . 1 1 10 10 VAL HG11 H 1 1.052 0.000 . . . . . A 10 VAL HG11 . 25598 1 68 . 1 1 10 10 VAL HG12 H 1 1.052 0.000 . . . . . A 10 VAL HG12 . 25598 1 69 . 1 1 10 10 VAL HG13 H 1 1.052 0.000 . . . . . A 10 VAL HG13 . 25598 1 70 . 1 1 10 10 VAL HG21 H 1 1.042 0.000 . . . . . A 10 VAL HG21 . 25598 1 71 . 1 1 10 10 VAL HG22 H 1 1.042 0.000 . . . . . A 10 VAL HG22 . 25598 1 72 . 1 1 10 10 VAL HG23 H 1 1.042 0.000 . . . . . A 10 VAL HG23 . 25598 1 73 . 1 1 10 10 VAL CA C 13 63.207 0.000 . . . . . A 10 VAL CA . 25598 1 74 . 1 1 10 10 VAL CB C 13 29.274 0.000 . . . . . A 10 VAL CB . 25598 1 75 . 1 1 10 10 VAL CG1 C 13 19.381 0.000 . . . . . A 10 VAL CG1 . 25598 1 76 . 1 1 10 10 VAL CG2 C 13 17.067 0.000 . . . . . A 10 VAL CG2 . 25598 1 77 . 1 1 11 11 GLU H H 1 7.332 0.000 . . . . . A 11 GLU H . 25598 1 78 . 1 1 11 11 GLU HA H 1 4.237 0.000 . . . . . A 11 GLU HA . 25598 1 79 . 1 1 11 11 GLU HB2 H 1 1.707 0.000 . . . . . A 11 GLU HB2 . 25598 1 80 . 1 1 11 11 GLU HB3 H 1 1.707 0.000 . . . . . A 11 GLU HB3 . 25598 1 81 . 1 1 11 11 GLU HG2 H 1 1.941 0.000 . . . . . A 11 GLU HG2 . 25598 1 82 . 1 1 11 11 GLU HG3 H 1 2.071 0.000 . . . . . A 11 GLU HG3 . 25598 1 83 . 1 1 11 11 GLU CA C 13 54.217 0.000 . . . . . A 11 GLU CA . 25598 1 84 . 1 1 11 11 GLU CB C 13 26.488 0.000 . . . . . A 11 GLU CB . 25598 1 85 . 1 1 11 11 GLU CG C 13 29.931 0.000 . . . . . A 11 GLU CG . 25598 1 86 . 1 1 12 12 PHE H H 1 6.986 0.000 . . . . . A 12 PHE H . 25598 1 87 . 1 1 12 12 PHE HA H 1 4.798 0.000 . . . . . A 12 PHE HA . 25598 1 88 . 1 1 12 12 PHE HB2 H 1 2.794 0.000 . . . . . A 12 PHE HB2 . 25598 1 89 . 1 1 12 12 PHE HB3 H 1 3.118 0.000 . . . . . A 12 PHE HB3 . 25598 1 90 . 1 1 12 12 PHE HD1 H 1 7.182 0.000 . . . . . A 12 PHE HD1 . 25598 1 91 . 1 1 12 12 PHE HD2 H 1 7.182 0.000 . . . . . A 12 PHE HD2 . 25598 1 92 . 1 1 12 12 PHE HE1 H 1 7.278 0.000 . . . . . A 12 PHE HE1 . 25598 1 93 . 1 1 12 12 PHE HE2 H 1 7.278 0.000 . . . . . A 12 PHE HE2 . 25598 1 94 . 1 1 12 12 PHE HZ H 1 7.232 0.000 . . . . . A 12 PHE HZ . 25598 1 95 . 1 1 12 12 PHE CA C 13 55.836 0.000 . . . . . A 12 PHE CA . 25598 1 96 . 1 1 12 12 PHE CB C 13 39.352 0.000 . . . . . A 12 PHE CB . 25598 1 97 . 1 1 13 13 ASN H H 1 8.577 0.000 . . . . . A 13 ASN H . 25598 1 98 . 1 1 13 13 ASN HA H 1 5.254 0.000 . . . . . A 13 ASN HA . 25598 1 99 . 1 1 13 13 ASN HB2 H 1 2.426 0.000 . . . . . A 13 ASN HB2 . 25598 1 100 . 1 1 13 13 ASN HB3 H 1 2.717 0.000 . . . . . A 13 ASN HB3 . 25598 1 101 . 1 1 13 13 ASN HD21 H 1 6.572 0.000 . . . . . A 13 ASN HD21 . 25598 1 102 . 1 1 13 13 ASN HD22 H 1 7.542 0.000 . . . . . A 13 ASN HD22 . 25598 1 103 . 1 1 13 13 ASN CA C 13 48.886 0.000 . . . . . A 13 ASN CA . 25598 1 104 . 1 1 13 13 ASN CB C 13 36.090 0.000 . . . . . A 13 ASN CB . 25598 1 105 . 1 1 14 14 PRO HA H 1 4.144 0.000 . . . . . A 14 PRO HA . 25598 1 106 . 1 1 14 14 PRO HB2 H 1 2.293 0.000 . . . . . A 14 PRO HB2 . 25598 1 107 . 1 1 14 14 PRO HB3 H 1 2.130 0.000 . . . . . A 14 PRO HB3 . 25598 1 108 . 1 1 14 14 PRO HG2 H 1 1.950 0.000 . . . . . A 14 PRO HG2 . 25598 1 109 . 1 1 14 14 PRO HG3 H 1 2.023 0.000 . . . . . A 14 PRO HG3 . 25598 1 110 . 1 1 14 14 PRO HD2 H 1 3.350 0.000 . . . . . A 14 PRO HD2 . 25598 1 111 . 1 1 14 14 PRO HD3 H 1 3.583 0.000 . . . . . A 14 PRO HD3 . 25598 1 112 . 1 1 14 14 PRO CA C 13 60.036 0.000 . . . . . A 14 PRO CA . 25598 1 113 . 1 1 14 14 PRO CB C 13 29.402 0.000 . . . . . A 14 PRO CB . 25598 1 114 . 1 1 14 14 PRO CG C 13 24.126 0.000 . . . . . A 14 PRO CG . 25598 1 115 . 1 1 14 14 PRO CD C 13 47.274 0.000 . . . . . A 14 PRO CD . 25598 1 116 . 1 1 15 15 CYS H H 1 7.281 0.000 . . . . . A 15 CYS H . 25598 1 117 . 1 1 15 15 CYS HA H 1 4.414 0.000 . . . . . A 15 CYS HA . 25598 1 118 . 1 1 15 15 CYS HB2 H 1 3.030 0.000 . . . . . A 15 CYS HB2 . 25598 1 119 . 1 1 15 15 CYS HB3 H 1 2.447 0.000 . . . . . A 15 CYS HB3 . 25598 1 120 . 1 1 15 15 CYS CA C 13 53.245 0.000 . . . . . A 15 CYS CA . 25598 1 121 . 1 1 15 15 CYS CB C 13 40.022 0.000 . . . . . A 15 CYS CB . 25598 1 122 . 1 1 16 16 CYS H H 1 8.779 0.000 . . . . . A 16 CYS H . 25598 1 123 . 1 1 16 16 CYS HA H 1 4.818 0.000 . . . . . A 16 CYS HA . 25598 1 124 . 1 1 16 16 CYS HB2 H 1 3.232 0.000 . . . . . A 16 CYS HB2 . 25598 1 125 . 1 1 16 16 CYS HB3 H 1 2.388 0.000 . . . . . A 16 CYS HB3 . 25598 1 126 . 1 1 16 16 CYS CA C 13 49.737 0.000 . . . . . A 16 CYS CA . 25598 1 127 . 1 1 16 16 CYS CB C 13 35.241 0.000 . . . . . A 16 CYS CB . 25598 1 128 . 1 1 17 17 PRO HA H 1 4.929 0.000 . . . . . A 17 PRO HA . 25598 1 129 . 1 1 17 17 PRO HB2 H 1 2.329 0.000 . . . . . A 17 PRO HB2 . 25598 1 130 . 1 1 17 17 PRO HB3 H 1 1.834 0.000 . . . . . A 17 PRO HB3 . 25598 1 131 . 1 1 17 17 PRO HG2 H 1 2.091 0.000 . . . . . A 17 PRO HG2 . 25598 1 132 . 1 1 17 17 PRO HG3 H 1 2.194 0.000 . . . . . A 17 PRO HG3 . 25598 1 133 . 1 1 17 17 PRO HD2 H 1 3.691 0.000 . . . . . A 17 PRO HD2 . 25598 1 134 . 1 1 17 17 PRO HD3 H 1 4.080 0.000 . . . . . A 17 PRO HD3 . 25598 1 135 . 1 1 17 17 PRO CA C 13 58.845 0.000 . . . . . A 17 PRO CA . 25598 1 136 . 1 1 17 17 PRO CB C 13 28.075 0.000 . . . . . A 17 PRO CB . 25598 1 137 . 1 1 17 17 PRO CG C 13 25.114 0.000 . . . . . A 17 PRO CG . 25598 1 138 . 1 1 17 17 PRO CD C 13 47.052 0.001 . . . . . A 17 PRO CD . 25598 1 139 . 1 1 18 18 PRO HA H 1 4.802 0.000 . . . . . A 18 PRO HA . 25598 1 140 . 1 1 18 18 PRO HB2 H 1 2.735 0.000 . . . . . A 18 PRO HB2 . 25598 1 141 . 1 1 18 18 PRO HB3 H 1 1.918 0.000 . . . . . A 18 PRO HB3 . 25598 1 142 . 1 1 18 18 PRO HG2 H 1 1.632 0.000 . . . . . A 18 PRO HG2 . 25598 1 143 . 1 1 18 18 PRO HG3 H 1 2.002 0.000 . . . . . A 18 PRO HG3 . 25598 1 144 . 1 1 18 18 PRO HD2 H 1 3.245 0.000 . . . . . A 18 PRO HD2 . 25598 1 145 . 1 1 18 18 PRO HD3 H 1 3.594 0.000 . . . . . A 18 PRO HD3 . 25598 1 146 . 1 1 18 18 PRO CA C 13 61.052 0.000 . . . . . A 18 PRO CA . 25598 1 147 . 1 1 18 18 PRO CB C 13 28.734 0.000 . . . . . A 18 PRO CB . 25598 1 148 . 1 1 18 18 PRO CG C 13 21.458 0.000 . . . . . A 18 PRO CG . 25598 1 149 . 1 1 18 18 PRO CD C 13 45.701 0.000 . . . . . A 18 PRO CD . 25598 1 150 . 1 1 19 19 LEU H H 1 8.755 0.000 . . . . . A 19 LEU H . 25598 1 151 . 1 1 19 19 LEU HA H 1 4.372 0.000 . . . . . A 19 LEU HA . 25598 1 152 . 1 1 19 19 LEU HB2 H 1 1.417 0.000 . . . . . A 19 LEU HB2 . 25598 1 153 . 1 1 19 19 LEU HB3 H 1 2.191 0.000 . . . . . A 19 LEU HB3 . 25598 1 154 . 1 1 19 19 LEU HG H 1 1.655 0.000 . . . . . A 19 LEU HG . 25598 1 155 . 1 1 19 19 LEU HD11 H 1 0.929 0.000 . . . . . A 19 LEU HD11 . 25598 1 156 . 1 1 19 19 LEU HD12 H 1 0.929 0.000 . . . . . A 19 LEU HD12 . 25598 1 157 . 1 1 19 19 LEU HD13 H 1 0.929 0.000 . . . . . A 19 LEU HD13 . 25598 1 158 . 1 1 19 19 LEU HD21 H 1 0.776 0.000 . . . . . A 19 LEU HD21 . 25598 1 159 . 1 1 19 19 LEU HD22 H 1 0.776 0.000 . . . . . A 19 LEU HD22 . 25598 1 160 . 1 1 19 19 LEU HD23 H 1 0.776 0.000 . . . . . A 19 LEU HD23 . 25598 1 161 . 1 1 19 19 LEU CA C 13 53.837 0.000 . . . . . A 19 LEU CA . 25598 1 162 . 1 1 19 19 LEU CB C 13 39.006 0.000 . . . . . A 19 LEU CB . 25598 1 163 . 1 1 19 19 LEU CG C 13 26.350 0.000 . . . . . A 19 LEU CG . 25598 1 164 . 1 1 19 19 LEU CD1 C 13 23.209 0.000 . . . . . A 19 LEU CD1 . 25598 1 165 . 1 1 19 19 LEU CD2 C 13 22.247 0.000 . . . . . A 19 LEU CD2 . 25598 1 166 . 1 1 20 20 THR H H 1 8.861 0.000 . . . . . A 20 THR H . 25598 1 167 . 1 1 20 20 THR HA H 1 4.512 0.000 . . . . . A 20 THR HA . 25598 1 168 . 1 1 20 20 THR HB H 1 3.854 0.000 . . . . . A 20 THR HB . 25598 1 169 . 1 1 20 20 THR HG21 H 1 1.182 0.000 . . . . . A 20 THR HG21 . 25598 1 170 . 1 1 20 20 THR HG22 H 1 1.182 0.000 . . . . . A 20 THR HG22 . 25598 1 171 . 1 1 20 20 THR HG23 H 1 1.182 0.000 . . . . . A 20 THR HG23 . 25598 1 172 . 1 1 20 20 THR CA C 13 58.332 0.000 . . . . . A 20 THR CA . 25598 1 173 . 1 1 20 20 THR CB C 13 68.291 0.000 . . . . . A 20 THR CB . 25598 1 174 . 1 1 20 20 THR CG2 C 13 18.388 0.000 . . . . . A 20 THR CG2 . 25598 1 175 . 1 1 21 21 CYS H H 1 7.977 0.000 . . . . . A 21 CYS H . 25598 1 176 . 1 1 21 21 CYS HA H 1 4.712 0.000 . . . . . A 21 CYS HA . 25598 1 177 . 1 1 21 21 CYS HB2 H 1 3.174 0.000 . . . . . A 21 CYS HB2 . 25598 1 178 . 1 1 21 21 CYS HB3 H 1 2.779 0.000 . . . . . A 21 CYS HB3 . 25598 1 179 . 1 1 21 21 CYS CA C 13 52.354 0.000 . . . . . A 21 CYS CA . 25598 1 180 . 1 1 21 21 CYS CB C 13 37.262 0.000 . . . . . A 21 CYS CB . 25598 1 181 . 1 1 22 22 ILE H H 1 8.810 0.000 . . . . . A 22 ILE H . 25598 1 182 . 1 1 22 22 ILE HA H 1 4.666 0.000 . . . . . A 22 ILE HA . 25598 1 183 . 1 1 22 22 ILE HB H 1 2.177 0.000 . . . . . A 22 ILE HB . 25598 1 184 . 1 1 22 22 ILE HG12 H 1 1.230 0.000 . . . . . A 22 ILE HG12 . 25598 1 185 . 1 1 22 22 ILE HG13 H 1 1.672 0.000 . . . . . A 22 ILE HG13 . 25598 1 186 . 1 1 22 22 ILE HG21 H 1 0.889 0.000 . . . . . A 22 ILE HG21 . 25598 1 187 . 1 1 22 22 ILE HG22 H 1 0.889 0.000 . . . . . A 22 ILE HG22 . 25598 1 188 . 1 1 22 22 ILE HG23 H 1 0.889 0.000 . . . . . A 22 ILE HG23 . 25598 1 189 . 1 1 22 22 ILE HD11 H 1 0.767 0.000 . . . . . A 22 ILE HD11 . 25598 1 190 . 1 1 22 22 ILE HD12 H 1 0.767 0.000 . . . . . A 22 ILE HD12 . 25598 1 191 . 1 1 22 22 ILE HD13 H 1 0.767 0.000 . . . . . A 22 ILE HD13 . 25598 1 192 . 1 1 22 22 ILE CA C 13 54.711 0.000 . . . . . A 22 ILE CA . 25598 1 193 . 1 1 22 22 ILE CB C 13 38.249 0.000 . . . . . A 22 ILE CB . 25598 1 194 . 1 1 22 22 ILE CG1 C 13 24.203 0.001 . . . . . A 22 ILE CG1 . 25598 1 195 . 1 1 22 22 ILE CG2 C 13 13.381 0.000 . . . . . A 22 ILE CG2 . 25598 1 196 . 1 1 22 22 ILE CD1 C 13 9.410 0.000 . . . . . A 22 ILE CD1 . 25598 1 197 . 1 1 23 23 PRO HA H 1 4.613 0.000 . . . . . A 23 PRO HA . 25598 1 198 . 1 1 23 23 PRO HB2 H 1 2.448 0.000 . . . . . A 23 PRO HB2 . 25598 1 199 . 1 1 23 23 PRO HB3 H 1 2.118 0.000 . . . . . A 23 PRO HB3 . 25598 1 200 . 1 1 23 23 PRO HG2 H 1 2.017 0.000 . . . . . A 23 PRO HG2 . 25598 1 201 . 1 1 23 23 PRO HG3 H 1 2.323 0.000 . . . . . A 23 PRO HG3 . 25598 1 202 . 1 1 23 23 PRO HD2 H 1 3.735 0.000 . . . . . A 23 PRO HD2 . 25598 1 203 . 1 1 23 23 PRO HD3 H 1 4.177 0.000 . . . . . A 23 PRO HD3 . 25598 1 204 . 1 1 23 23 PRO CA C 13 61.797 0.000 . . . . . A 23 PRO CA . 25598 1 205 . 1 1 23 23 PRO CB C 13 31.468 0.001 . . . . . A 23 PRO CB . 25598 1 206 . 1 1 23 23 PRO CG C 13 22.696 0.000 . . . . . A 23 PRO CG . 25598 1 207 . 1 1 23 23 PRO CD C 13 47.293 0.002 . . . . . A 23 PRO CD . 25598 1 208 . 1 1 24 24 GLY H H 1 7.893 0.000 . . . . . A 24 GLY H . 25598 1 209 . 1 1 24 24 GLY HA2 H 1 3.104 0.000 . . . . . A 24 GLY HA2 . 25598 1 210 . 1 1 24 24 GLY HA3 H 1 3.668 0.000 . . . . . A 24 GLY HA3 . 25598 1 211 . 1 1 24 24 GLY CA C 13 44.548 0.000 . . . . . A 24 GLY CA . 25598 1 212 . 1 1 25 25 ASP H H 1 7.766 0.000 . . . . . A 25 ASP H . 25598 1 213 . 1 1 25 25 ASP HA H 1 5.109 0.000 . . . . . A 25 ASP HA . 25598 1 214 . 1 1 25 25 ASP HB2 H 1 2.375 0.000 . . . . . A 25 ASP HB2 . 25598 1 215 . 1 1 25 25 ASP HB3 H 1 3.032 0.000 . . . . . A 25 ASP HB3 . 25598 1 216 . 1 1 25 25 ASP CA C 13 48.178 0.000 . . . . . A 25 ASP CA . 25598 1 217 . 1 1 25 25 ASP CB C 13 35.945 0.000 . . . . . A 25 ASP CB . 25598 1 218 . 1 1 26 26 PRO HA H 1 4.292 0.000 . . . . . A 26 PRO HA . 25598 1 219 . 1 1 26 26 PRO HB2 H 1 1.931 0.000 . . . . . A 26 PRO HB2 . 25598 1 220 . 1 1 26 26 PRO HB3 H 1 1.931 0.000 . . . . . A 26 PRO HB3 . 25598 1 221 . 1 1 26 26 PRO HG2 H 1 0.996 0.000 . . . . . A 26 PRO HG2 . 25598 1 222 . 1 1 26 26 PRO HG3 H 1 1.630 0.000 . . . . . A 26 PRO HG3 . 25598 1 223 . 1 1 26 26 PRO HD2 H 1 3.447 0.000 . . . . . A 26 PRO HD2 . 25598 1 224 . 1 1 26 26 PRO HD3 H 1 3.514 0.000 . . . . . A 26 PRO HD3 . 25598 1 225 . 1 1 26 26 PRO CA C 13 60.921 0.000 . . . . . A 26 PRO CA . 25598 1 226 . 1 1 26 26 PRO CB C 13 31.683 0.000 . . . . . A 26 PRO CB . 25598 1 227 . 1 1 26 26 PRO CG C 13 20.478 0.000 . . . . . A 26 PRO CG . 25598 1 228 . 1 1 26 26 PRO CD C 13 47.622 0.000 . . . . . A 26 PRO CD . 25598 1 229 . 1 1 27 27 TYR H H 1 7.461 0.000 . . . . . A 27 TYR H . 25598 1 230 . 1 1 27 27 TYR HA H 1 5.461 0.000 . . . . . A 27 TYR HA . 25598 1 231 . 1 1 27 27 TYR HB2 H 1 3.043 0.000 . . . . . A 27 TYR HB2 . 25598 1 232 . 1 1 27 27 TYR HB3 H 1 3.369 0.000 . . . . . A 27 TYR HB3 . 25598 1 233 . 1 1 27 27 TYR HD1 H 1 7.219 0.000 . . . . . A 27 TYR HD1 . 25598 1 234 . 1 1 27 27 TYR HD2 H 1 7.219 0.000 . . . . . A 27 TYR HD2 . 25598 1 235 . 1 1 27 27 TYR HE1 H 1 6.797 0.000 . . . . . A 27 TYR HE1 . 25598 1 236 . 1 1 27 27 TYR HE2 H 1 6.797 0.000 . . . . . A 27 TYR HE2 . 25598 1 237 . 1 1 27 27 TYR CA C 13 54.906 0.000 . . . . . A 27 TYR CA . 25598 1 238 . 1 1 27 27 TYR CB C 13 37.815 0.001 . . . . . A 27 TYR CB . 25598 1 239 . 1 1 28 28 GLY H H 1 8.322 0.000 . . . . . A 28 GLY H . 25598 1 240 . 1 1 28 28 GLY HA2 H 1 3.802 0.000 . . . . . A 28 GLY HA2 . 25598 1 241 . 1 1 28 28 GLY HA3 H 1 4.202 0.000 . . . . . A 28 GLY HA3 . 25598 1 242 . 1 1 28 28 GLY CA C 13 44.197 0.000 . . . . . A 28 GLY CA . 25598 1 243 . 1 1 29 29 ILE H H 1 8.680 0.000 . . . . . A 29 ILE H . 25598 1 244 . 1 1 29 29 ILE HA H 1 4.764 0.000 . . . . . A 29 ILE HA . 25598 1 245 . 1 1 29 29 ILE HB H 1 1.708 0.000 . . . . . A 29 ILE HB . 25598 1 246 . 1 1 29 29 ILE HG12 H 1 1.226 0.000 . . . . . A 29 ILE HG12 . 25598 1 247 . 1 1 29 29 ILE HG13 H 1 1.560 0.000 . . . . . A 29 ILE HG13 . 25598 1 248 . 1 1 29 29 ILE HG21 H 1 0.545 0.000 . . . . . A 29 ILE HG21 . 25598 1 249 . 1 1 29 29 ILE HG22 H 1 0.545 0.000 . . . . . A 29 ILE HG22 . 25598 1 250 . 1 1 29 29 ILE HG23 H 1 0.545 0.000 . . . . . A 29 ILE HG23 . 25598 1 251 . 1 1 29 29 ILE HD11 H 1 0.872 0.000 . . . . . A 29 ILE HD11 . 25598 1 252 . 1 1 29 29 ILE HD12 H 1 0.872 0.000 . . . . . A 29 ILE HD12 . 25598 1 253 . 1 1 29 29 ILE HD13 H 1 0.872 0.000 . . . . . A 29 ILE HD13 . 25598 1 254 . 1 1 29 29 ILE CA C 13 56.225 0.000 . . . . . A 29 ILE CA . 25598 1 255 . 1 1 29 29 ILE CB C 13 38.513 0.000 . . . . . A 29 ILE CB . 25598 1 256 . 1 1 29 29 ILE CG1 C 13 25.053 0.000 . . . . . A 29 ILE CG1 . 25598 1 257 . 1 1 29 29 ILE CG2 C 13 14.753 0.000 . . . . . A 29 ILE CG2 . 25598 1 258 . 1 1 29 29 ILE CD1 C 13 9.204 0.000 . . . . . A 29 ILE CD1 . 25598 1 259 . 1 1 30 30 CYS H H 1 8.129 0.000 . . . . . A 30 CYS H . 25598 1 260 . 1 1 30 30 CYS HA H 1 5.216 0.000 . . . . . A 30 CYS HA . 25598 1 261 . 1 1 30 30 CYS HB2 H 1 3.333 0.000 . . . . . A 30 CYS HB2 . 25598 1 262 . 1 1 30 30 CYS HB3 H 1 2.629 0.000 . . . . . A 30 CYS HB3 . 25598 1 263 . 1 1 30 30 CYS CA C 13 52.790 0.000 . . . . . A 30 CYS CA . 25598 1 264 . 1 1 30 30 CYS CB C 13 39.006 0.000 . . . . . A 30 CYS CB . 25598 1 265 . 1 1 31 31 TYR H H 1 9.355 0.000 . . . . . A 31 TYR H . 25598 1 266 . 1 1 31 31 TYR HA H 1 4.970 0.000 . . . . . A 31 TYR HA . 25598 1 267 . 1 1 31 31 TYR HB2 H 1 2.620 0.000 . . . . . A 31 TYR HB2 . 25598 1 268 . 1 1 31 31 TYR HB3 H 1 3.064 0.000 . . . . . A 31 TYR HB3 . 25598 1 269 . 1 1 31 31 TYR HD1 H 1 7.193 0.000 . . . . . A 31 TYR HD1 . 25598 1 270 . 1 1 31 31 TYR HD2 H 1 7.193 0.000 . . . . . A 31 TYR HD2 . 25598 1 271 . 1 1 31 31 TYR HE1 H 1 6.683 0.000 . . . . . A 31 TYR HE1 . 25598 1 272 . 1 1 31 31 TYR HE2 H 1 6.683 0.000 . . . . . A 31 TYR HE2 . 25598 1 273 . 1 1 31 31 TYR CA C 13 54.809 0.000 . . . . . A 31 TYR CA . 25598 1 274 . 1 1 31 31 TYR CB C 13 40.611 0.000 . . . . . A 31 TYR CB . 25598 1 275 . 1 1 32 32 ILE H H 1 8.084 0.000 . . . . . A 32 ILE H . 25598 1 276 . 1 1 32 32 ILE HA H 1 4.413 0.000 . . . . . A 32 ILE HA . 25598 1 277 . 1 1 32 32 ILE HB H 1 1.776 0.000 . . . . . A 32 ILE HB . 25598 1 278 . 1 1 32 32 ILE HG12 H 1 1.114 0.000 . . . . . A 32 ILE HG12 . 25598 1 279 . 1 1 32 32 ILE HG13 H 1 1.635 0.000 . . . . . A 32 ILE HG13 . 25598 1 280 . 1 1 32 32 ILE HG21 H 1 0.973 0.000 . . . . . A 32 ILE HG21 . 25598 1 281 . 1 1 32 32 ILE HG22 H 1 0.973 0.000 . . . . . A 32 ILE HG22 . 25598 1 282 . 1 1 32 32 ILE HG23 H 1 0.973 0.000 . . . . . A 32 ILE HG23 . 25598 1 283 . 1 1 32 32 ILE HD11 H 1 0.913 0.000 . . . . . A 32 ILE HD11 . 25598 1 284 . 1 1 32 32 ILE HD12 H 1 0.913 0.000 . . . . . A 32 ILE HD12 . 25598 1 285 . 1 1 32 32 ILE HD13 H 1 0.913 0.000 . . . . . A 32 ILE HD13 . 25598 1 286 . 1 1 32 32 ILE CA C 13 58.102 0.000 . . . . . A 32 ILE CA . 25598 1 287 . 1 1 32 32 ILE CB C 13 36.849 0.000 . . . . . A 32 ILE CB . 25598 1 288 . 1 1 32 32 ILE CG1 C 13 25.657 0.000 . . . . . A 32 ILE CG1 . 25598 1 289 . 1 1 32 32 ILE CG2 C 13 14.201 0.000 . . . . . A 32 ILE CG2 . 25598 1 290 . 1 1 32 32 ILE CD1 C 13 10.563 0.000 . . . . . A 32 ILE CD1 . 25598 1 291 . 1 1 33 33 ILE H H 1 8.178 0.000 . . . . . A 33 ILE H . 25598 1 292 . 1 1 33 33 ILE HA H 1 4.461 0.000 . . . . . A 33 ILE HA . 25598 1 293 . 1 1 33 33 ILE HB H 1 1.952 0.001 . . . . . A 33 ILE HB . 25598 1 294 . 1 1 33 33 ILE HG12 H 1 1.323 0.000 . . . . . A 33 ILE HG12 . 25598 1 295 . 1 1 33 33 ILE HG13 H 1 1.545 0.000 . . . . . A 33 ILE HG13 . 25598 1 296 . 1 1 33 33 ILE HG21 H 1 0.969 0.000 . . . . . A 33 ILE HG21 . 25598 1 297 . 1 1 33 33 ILE HG22 H 1 0.969 0.000 . . . . . A 33 ILE HG22 . 25598 1 298 . 1 1 33 33 ILE HG23 H 1 0.969 0.000 . . . . . A 33 ILE HG23 . 25598 1 299 . 1 1 33 33 ILE HD11 H 1 0.916 0.000 . . . . . A 33 ILE HD11 . 25598 1 300 . 1 1 33 33 ILE HD12 H 1 0.916 0.000 . . . . . A 33 ILE HD12 . 25598 1 301 . 1 1 33 33 ILE HD13 H 1 0.916 0.000 . . . . . A 33 ILE HD13 . 25598 1 302 . 1 1 33 33 ILE CA C 13 56.916 0.000 . . . . . A 33 ILE CA . 25598 1 303 . 1 1 33 33 ILE CB C 13 36.867 0.000 . . . . . A 33 ILE CB . 25598 1 304 . 1 1 33 33 ILE CG1 C 13 24.942 0.000 . . . . . A 33 ILE CG1 . 25598 1 305 . 1 1 33 33 ILE CG2 C 13 14.873 0.000 . . . . . A 33 ILE CG2 . 25598 1 306 . 1 1 33 33 ILE CD1 C 13 10.649 0.000 . . . . . A 33 ILE CD1 . 25598 1 stop_ save_