data_25169 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25169 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for RCB-1 peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-08-21 _Entry.Accession_date 2014-08-21 _Entry.Last_release_date 2015-08-31 _Entry.Original_release_date 2015-08-31 _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 'NMR, 15 STRUCTURES' _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 Delgerbat Boldbaatar . . . . 25169 2 Hesham Elseedi . R. . . 25169 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' . 25169 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Biomarker . 25169 'Natural Product' . 25169 Peptide . 25169 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25169 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 38 25169 '15N chemical shifts' 15 25169 '1H chemical shifts' 128 25169 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 . . 2016-09-28 2014-08-21 update BMRB 'update entry citation' 25169 1 . . 2015-08-31 2014-08-21 original author 'original release' 25169 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MTM 'BMRB Entry Tracking System' 25169 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25169 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26509914 _Citation.Full_citation . _Citation.Title ; Synthesis, Structural Characterization, and Bioactivity of the Stable Peptide RCB-1 from Ricinus communis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Nat. Prod.' _Citation.Journal_name_full . _Citation.Journal_volume 78 _Citation.Journal_issue 11 _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 2545 _Citation.Page_last 2551 _Citation.Year 2015 _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 Delgerbat Boldbaatar . . . . 25169 1 2 Sunithi Gunasekera . . . . 25169 1 3 Hesham Elseedi . R. . . 25169 1 4 Ulf Goransson . . . . 25169 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25169 _Assembly.ID 1 _Assembly.Name 'Stable Peptide Biomarker RCB-1' _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 RCB-1 1 $RCB-1 A . yes native no no . . . 25169 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RCB-1 _Entity.Sf_category entity _Entity.Sf_framecode RCB-1 _Entity.Entry_ID 25169 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RCB-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 ; ARCCLVMPVPPFACVKFCS ; _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2073.630 _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 1 ALA . 25169 1 2 2 ARG . 25169 1 3 3 CYS . 25169 1 4 4 CYS . 25169 1 5 5 LEU . 25169 1 6 6 VAL . 25169 1 7 7 MET . 25169 1 8 8 PRO . 25169 1 9 9 VAL . 25169 1 10 10 PRO . 25169 1 11 11 PRO . 25169 1 12 12 PHE . 25169 1 13 13 ALA . 25169 1 14 14 CYS . 25169 1 15 15 VAL . 25169 1 16 16 LYS . 25169 1 17 17 PHE . 25169 1 18 18 CYS . 25169 1 19 19 SER . 25169 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 . ALA 1 1 25169 1 . ARG 2 2 25169 1 . CYS 3 3 25169 1 . CYS 4 4 25169 1 . LEU 5 5 25169 1 . VAL 6 6 25169 1 . MET 7 7 25169 1 . PRO 8 8 25169 1 . VAL 9 9 25169 1 . PRO 10 10 25169 1 . PRO 11 11 25169 1 . PHE 12 12 25169 1 . ALA 13 13 25169 1 . CYS 14 14 25169 1 . VAL 15 15 25169 1 . LYS 16 16 25169 1 . PHE 17 17 25169 1 . CYS 18 18 25169 1 . SER 19 19 25169 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 25169 _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 $RCB-1 . 3988 plant . 'Ricinus communis (L.)' 'castor bean' . . Eukaryota Viridiplantae Ricinus Communis . . . . . . . . . . . . 'Ricinus communis (L.)' 25169 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 25169 _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 $RCB-1 . 'chemical synthesis' 'Ricinus communis (L.)' . . . . . . . . 'not applicable' . . 'not applicable' . . . 25169 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_RCB-1_sample _Sample.Sf_category sample _Sample.Sf_framecode RCB-1_sample _Sample.Entry_ID 25169 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 RCB-1 'natural abundance' . . 1 $RCB-1 . . 1 . . mM . . . . 25169 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25169 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25169 1 stop_ save_ ####################### # Sample conditions # ####################### save_RCB-1_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode RCB-1_conditions_1 _Sample_condition_list.Entry_ID 25169 _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 5 . pH 25169 1 temperature 290 . K 25169 1 stop_ save_ save_RCB-1_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode RCB-1_conditions_2 _Sample_condition_list.Entry_ID 25169 _Sample_condition_list.ID 2 _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 5 . pH 25169 2 temperature 298 . K 25169 2 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25169 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25169 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25169 1 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 25169 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details HDIII _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25169 _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 Avance . 800 HDIII . . 25169 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 25169 _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 $RCB-1_sample isotropic . . 1 $RCB-1_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25169 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $RCB-1_sample isotropic . . 1 $RCB-1_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25169 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $RCB-1_sample isotropic . . 1 $RCB-1_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25169 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $RCB-1_sample isotropic . . 1 $RCB-1_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25169 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $RCB-1_sample isotropic . . 1 $RCB-1_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25169 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_RCB-1_chemical_shifts _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode RCB-1_chemical_shifts _Chem_shift_reference.Entry_ID 25169 _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 na 'methyl carbons' . . . . ppm 0 na indirect 1 . . . . . 25169 1 H 1 water protons . . . . ppm 4.695 na indirect 1 . . . . . 25169 1 N 15 na nitrogen . . . . ppm 0 na indirect 1 . . . . . 25169 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_RCB-1_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode RCB-1_assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 25169 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $RCB-1_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $RCB-1_chemical_shifts _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' . . . 25169 1 2 '2D 1H-1H NOESY' . . . 25169 1 3 '2D DQF-COSY' . . . 25169 1 4 '2D 1H-15N HSQC' . . . 25169 1 5 '2D 1H-13C HSQC' . . . 25169 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 ALA HA H 1 3.984 0.000 . . . . . A 1 ALA HA . 25169 1 2 . 1 1 1 1 ALA HB1 H 1 1.253 0.000 . . . . . A 1 ALA HB1 . 25169 1 3 . 1 1 1 1 ALA HB2 H 1 1.253 0.000 . . . . . A 1 ALA HB2 . 25169 1 4 . 1 1 1 1 ALA HB3 H 1 1.253 0.000 . . . . . A 1 ALA HB3 . 25169 1 5 . 1 1 1 1 ALA CA C 13 51.611 0.000 . . . . . A 1 ALA CA . 25169 1 6 . 1 1 1 1 ALA CB C 13 19.586 0.000 . . . . . A 1 ALA CB . 25169 1 7 . 1 1 2 2 ARG H H 1 8.729 0.004 . . . . . A 2 ARG H . 25169 1 8 . 1 1 2 2 ARG HA H 1 4.406 0.000 . . . . . A 2 ARG HA . 25169 1 9 . 1 1 2 2 ARG HB2 H 1 1.650 0.000 . . . . . A 2 ARG HB2 . 25169 1 10 . 1 1 2 2 ARG HB3 H 1 1.588 0.000 . . . . . A 2 ARG HB3 . 25169 1 11 . 1 1 2 2 ARG HG2 H 1 1.473 0.000 . . . . . A 2 ARG HG2 . 25169 1 12 . 1 1 2 2 ARG HG3 H 1 1.473 0.000 . . . . . A 2 ARG HG3 . 25169 1 13 . 1 1 2 2 ARG HD2 H 1 3.043 0.000 . . . . . A 2 ARG HD2 . 25169 1 14 . 1 1 2 2 ARG HD3 H 1 3.043 0.000 . . . . . A 2 ARG HD3 . 25169 1 15 . 1 1 2 2 ARG CA C 13 55.314 0.000 . . . . . A 2 ARG CA . 25169 1 16 . 1 1 2 2 ARG CB C 13 32.045 0.016 . . . . . A 2 ARG CB . 25169 1 17 . 1 1 2 2 ARG N N 15 120.203 0.000 . . . . . A 2 ARG N . 25169 1 18 . 1 1 3 3 CYS H H 1 9.237 0.002 . . . . . A 3 CYS H . 25169 1 19 . 1 1 3 3 CYS HA H 1 4.227 0.000 . . . . . A 3 CYS HA . 25169 1 20 . 1 1 3 3 CYS HB2 H 1 2.841 0.000 . . . . . A 3 CYS HB2 . 25169 1 21 . 1 1 3 3 CYS HB3 H 1 2.732 0.000 . . . . . A 3 CYS HB3 . 25169 1 22 . 1 1 3 3 CYS CA C 13 58.289 0.000 . . . . . A 3 CYS CA . 25169 1 23 . 1 1 3 3 CYS CB C 13 42.127 0.005 . . . . . A 3 CYS CB . 25169 1 24 . 1 1 3 3 CYS N N 15 124.206 0.000 . . . . . A 3 CYS N . 25169 1 25 . 1 1 4 4 CYS H H 1 8.979 0.000 . . . . . A 4 CYS H . 25169 1 26 . 1 1 4 4 CYS HA H 1 4.796 0.000 . . . . . A 4 CYS HA . 25169 1 27 . 1 1 4 4 CYS HB2 H 1 2.801 0.000 . . . . . A 4 CYS HB2 . 25169 1 28 . 1 1 4 4 CYS HB3 H 1 2.699 0.000 . . . . . A 4 CYS HB3 . 25169 1 29 . 1 1 4 4 CYS CB C 13 40.190 0.005 . . . . . A 4 CYS CB . 25169 1 30 . 1 1 4 4 CYS N N 15 129.560 0.000 . . . . . A 4 CYS N . 25169 1 31 . 1 1 5 5 LEU H H 1 7.652 0.000 . . . . . A 5 LEU H . 25169 1 32 . 1 1 5 5 LEU HA H 1 4.368 0.000 . . . . . A 5 LEU HA . 25169 1 33 . 1 1 5 5 LEU HB2 H 1 1.409 0.000 . . . . . A 5 LEU HB2 . 25169 1 34 . 1 1 5 5 LEU HB3 H 1 1.299 0.000 . . . . . A 5 LEU HB3 . 25169 1 35 . 1 1 5 5 LEU HG H 1 1.151 0.000 . . . . . A 5 LEU HG . 25169 1 36 . 1 1 5 5 LEU HD11 H 1 0.773 0.000 . . . . . A 5 LEU HD11 . 25169 1 37 . 1 1 5 5 LEU HD12 H 1 0.773 0.000 . . . . . A 5 LEU HD12 . 25169 1 38 . 1 1 5 5 LEU HD13 H 1 0.773 0.000 . . . . . A 5 LEU HD13 . 25169 1 39 . 1 1 5 5 LEU HD21 H 1 0.635 0.000 . . . . . A 5 LEU HD21 . 25169 1 40 . 1 1 5 5 LEU HD22 H 1 0.635 0.000 . . . . . A 5 LEU HD22 . 25169 1 41 . 1 1 5 5 LEU HD23 H 1 0.635 0.000 . . . . . A 5 LEU HD23 . 25169 1 42 . 1 1 5 5 LEU CA C 13 55.950 0.000 . . . . . A 5 LEU CA . 25169 1 43 . 1 1 5 5 LEU CB C 13 44.899 0.010 . . . . . A 5 LEU CB . 25169 1 44 . 1 1 5 5 LEU N N 15 123.287 0.000 . . . . . A 5 LEU N . 25169 1 45 . 1 1 6 6 VAL H H 1 8.475 0.003 . . . . . A 6 VAL H . 25169 1 46 . 1 1 6 6 VAL HA H 1 4.441 0.000 . . . . . A 6 VAL HA . 25169 1 47 . 1 1 6 6 VAL HB H 1 1.710 0.000 . . . . . A 6 VAL HB . 25169 1 48 . 1 1 6 6 VAL HG11 H 1 0.773 0.000 . . . . . A 6 VAL HG11 . 25169 1 49 . 1 1 6 6 VAL HG12 H 1 0.773 0.000 . . . . . A 6 VAL HG12 . 25169 1 50 . 1 1 6 6 VAL HG13 H 1 0.773 0.000 . . . . . A 6 VAL HG13 . 25169 1 51 . 1 1 6 6 VAL HG21 H 1 0.700 0.000 . . . . . A 6 VAL HG21 . 25169 1 52 . 1 1 6 6 VAL HG22 H 1 0.700 0.000 . . . . . A 6 VAL HG22 . 25169 1 53 . 1 1 6 6 VAL HG23 H 1 0.700 0.000 . . . . . A 6 VAL HG23 . 25169 1 54 . 1 1 6 6 VAL CA C 13 57.277 0.000 . . . . . A 6 VAL CA . 25169 1 55 . 1 1 6 6 VAL CB C 13 34.170 0.000 . . . . . A 6 VAL CB . 25169 1 56 . 1 1 6 6 VAL N N 15 126.471 0.000 . . . . . A 6 VAL N . 25169 1 57 . 1 1 7 7 MET H H 1 8.478 0.002 . . . . . A 7 MET H . 25169 1 58 . 1 1 7 7 MET HA H 1 4.335 0.001 . . . . . A 7 MET HA . 25169 1 59 . 1 1 7 7 MET HB2 H 1 2.059 0.000 . . . . . A 7 MET HB2 . 25169 1 60 . 1 1 7 7 MET HB3 H 1 1.929 0.000 . . . . . A 7 MET HB3 . 25169 1 61 . 1 1 7 7 MET HG2 H 1 2.641 0.000 . . . . . A 7 MET HG2 . 25169 1 62 . 1 1 7 7 MET HG3 H 1 2.590 0.000 . . . . . A 7 MET HG3 . 25169 1 63 . 1 1 7 7 MET CA C 13 54.526 0.000 . . . . . A 7 MET CA . 25169 1 64 . 1 1 7 7 MET CB C 13 34.112 0.000 . . . . . A 7 MET CB . 25169 1 65 . 1 1 7 7 MET N N 15 125.079 0.000 . . . . . A 7 MET N . 25169 1 66 . 1 1 8 8 PRO HA H 1 4.602 0.001 . . . . . A 8 PRO HA . 25169 1 67 . 1 1 8 8 PRO HB2 H 1 2.129 0.000 . . . . . A 8 PRO HB2 . 25169 1 68 . 1 1 8 8 PRO HB3 H 1 2.062 0.002 . . . . . A 8 PRO HB3 . 25169 1 69 . 1 1 8 8 PRO HG2 H 1 2.017 0.004 . . . . . A 8 PRO HG2 . 25169 1 70 . 1 1 8 8 PRO HG3 H 1 1.794 0.000 . . . . . A 8 PRO HG3 . 25169 1 71 . 1 1 8 8 PRO HD2 H 1 3.704 0.000 . . . . . A 8 PRO HD2 . 25169 1 72 . 1 1 8 8 PRO HD3 H 1 3.704 0.000 . . . . . A 8 PRO HD3 . 25169 1 73 . 1 1 8 8 PRO CA C 13 61.549 0.000 . . . . . A 8 PRO CA . 25169 1 74 . 1 1 8 8 PRO CB C 13 31.542 0.015 . . . . . A 8 PRO CB . 25169 1 75 . 1 1 8 8 PRO CG C 13 26.833 0.015 . . . . . A 8 PRO CG . 25169 1 76 . 1 1 9 9 VAL H H 1 6.646 0.001 . . . . . A 9 VAL H . 25169 1 77 . 1 1 9 9 VAL HA H 1 4.420 0.002 . . . . . A 9 VAL HA . 25169 1 78 . 1 1 9 9 VAL HB H 1 1.981 0.000 . . . . . A 9 VAL HB . 25169 1 79 . 1 1 9 9 VAL HG11 H 1 0.725 0.000 . . . . . A 9 VAL HG11 . 25169 1 80 . 1 1 9 9 VAL HG12 H 1 0.725 0.000 . . . . . A 9 VAL HG12 . 25169 1 81 . 1 1 9 9 VAL HG13 H 1 0.725 0.000 . . . . . A 9 VAL HG13 . 25169 1 82 . 1 1 9 9 VAL HG21 H 1 0.518 0.000 . . . . . A 9 VAL HG21 . 25169 1 83 . 1 1 9 9 VAL HG22 H 1 0.518 0.000 . . . . . A 9 VAL HG22 . 25169 1 84 . 1 1 9 9 VAL HG23 H 1 0.518 0.000 . . . . . A 9 VAL HG23 . 25169 1 85 . 1 1 9 9 VAL CA C 13 60.032 0.000 . . . . . A 9 VAL CA . 25169 1 86 . 1 1 9 9 VAL CB C 13 32.492 0.000 . . . . . A 9 VAL CB . 25169 1 87 . 1 1 9 9 VAL N N 15 112.083 0.000 . . . . . A 9 VAL N . 25169 1 88 . 1 1 10 10 PRO HA H 1 2.875 0.001 . . . . . A 10 PRO HA . 25169 1 89 . 1 1 10 10 PRO HB2 H 1 1.953 0.000 . . . . . A 10 PRO HB2 . 25169 1 90 . 1 1 10 10 PRO HB3 H 1 1.364 0.005 . . . . . A 10 PRO HB3 . 25169 1 91 . 1 1 10 10 PRO HG2 H 1 1.830 0.001 . . . . . A 10 PRO HG2 . 25169 1 92 . 1 1 10 10 PRO HG3 H 1 1.735 0.001 . . . . . A 10 PRO HG3 . 25169 1 93 . 1 1 10 10 PRO HD2 H 1 3.387 0.032 . . . . . A 10 PRO HD2 . 25169 1 94 . 1 1 10 10 PRO HD3 H 1 3.310 0.003 . . . . . A 10 PRO HD3 . 25169 1 95 . 1 1 10 10 PRO CA C 13 61.584 0.000 . . . . . A 10 PRO CA . 25169 1 96 . 1 1 10 10 PRO CB C 13 30.139 0.023 . . . . . A 10 PRO CB . 25169 1 97 . 1 1 10 10 PRO CG C 13 27.050 0.034 . . . . . A 10 PRO CG . 25169 1 98 . 1 1 11 11 PRO HA H 1 4.247 0.004 . . . . . A 11 PRO HA . 25169 1 99 . 1 1 11 11 PRO HB2 H 1 2.308 0.000 . . . . . A 11 PRO HB2 . 25169 1 100 . 1 1 11 11 PRO HB3 H 1 1.878 0.003 . . . . . A 11 PRO HB3 . 25169 1 101 . 1 1 11 11 PRO HG2 H 1 1.845 0.001 . . . . . A 11 PRO HG2 . 25169 1 102 . 1 1 11 11 PRO HG3 H 1 1.297 0.004 . . . . . A 11 PRO HG3 . 25169 1 103 . 1 1 11 11 PRO HD2 H 1 3.314 0.003 . . . . . A 11 PRO HD2 . 25169 1 104 . 1 1 11 11 PRO HD3 H 1 3.182 0.004 . . . . . A 11 PRO HD3 . 25169 1 105 . 1 1 11 11 PRO CA C 13 63.725 0.000 . . . . . A 11 PRO CA . 25169 1 106 . 1 1 11 11 PRO CB C 13 32.597 0.022 . . . . . A 11 PRO CB . 25169 1 107 . 1 1 11 11 PRO CG C 13 24.794 0.062 . . . . . A 11 PRO CG . 25169 1 108 . 1 1 12 12 PHE H H 1 9.193 0.001 . . . . . A 12 PHE H . 25169 1 109 . 1 1 12 12 PHE HA H 1 4.227 0.000 . . . . . A 12 PHE HA . 25169 1 110 . 1 1 12 12 PHE HB2 H 1 3.147 0.004 . . . . . A 12 PHE HB2 . 25169 1 111 . 1 1 12 12 PHE HB3 H 1 2.873 0.001 . . . . . A 12 PHE HB3 . 25169 1 112 . 1 1 12 12 PHE HD1 H 1 7.014 0.000 . . . . . A 12 PHE HD1 . 25169 1 113 . 1 1 12 12 PHE HD2 H 1 7.014 0.000 . . . . . A 12 PHE HD2 . 25169 1 114 . 1 1 12 12 PHE HE1 H 1 7.115 0.002 . . . . . A 12 PHE HE1 . 25169 1 115 . 1 1 12 12 PHE HE2 H 1 7.115 0.002 . . . . . A 12 PHE HE2 . 25169 1 116 . 1 1 12 12 PHE CA C 13 58.186 0.000 . . . . . A 12 PHE CA . 25169 1 117 . 1 1 12 12 PHE CB C 13 35.143 0.005 . . . . . A 12 PHE CB . 25169 1 118 . 1 1 12 12 PHE N N 15 123.347 0.000 . . . . . A 12 PHE N . 25169 1 119 . 1 1 13 13 ALA H H 1 6.983 0.000 . . . . . A 13 ALA H . 25169 1 120 . 1 1 13 13 ALA HA H 1 4.154 0.000 . . . . . A 13 ALA HA . 25169 1 121 . 1 1 13 13 ALA HB1 H 1 1.209 0.000 . . . . . A 13 ALA HB1 . 25169 1 122 . 1 1 13 13 ALA HB2 H 1 1.209 0.000 . . . . . A 13 ALA HB2 . 25169 1 123 . 1 1 13 13 ALA HB3 H 1 1.209 0.000 . . . . . A 13 ALA HB3 . 25169 1 124 . 1 1 13 13 ALA CA C 13 51.717 0.000 . . . . . A 13 ALA CA . 25169 1 125 . 1 1 13 13 ALA CB C 13 19.667 0.000 . . . . . A 13 ALA CB . 25169 1 126 . 1 1 13 13 ALA N N 15 118.951 0.000 . . . . . A 13 ALA N . 25169 1 127 . 1 1 14 14 CYS H H 1 8.719 0.001 . . . . . A 14 CYS H . 25169 1 128 . 1 1 14 14 CYS HA H 1 4.264 0.000 . . . . . A 14 CYS HA . 25169 1 129 . 1 1 14 14 CYS HB2 H 1 2.764 0.000 . . . . . A 14 CYS HB2 . 25169 1 130 . 1 1 14 14 CYS HB3 H 1 2.480 0.000 . . . . . A 14 CYS HB3 . 25169 1 131 . 1 1 14 14 CYS CA C 13 58.350 0.000 . . . . . A 14 CYS CA . 25169 1 132 . 1 1 14 14 CYS CB C 13 42.848 0.020 . . . . . A 14 CYS CB . 25169 1 133 . 1 1 14 14 CYS N N 15 119.170 0.000 . . . . . A 14 CYS N . 25169 1 134 . 1 1 15 15 VAL H H 1 8.837 0.001 . . . . . A 15 VAL H . 25169 1 135 . 1 1 15 15 VAL HA H 1 3.962 0.000 . . . . . A 15 VAL HA . 25169 1 136 . 1 1 15 15 VAL HB H 1 1.782 0.000 . . . . . A 15 VAL HB . 25169 1 137 . 1 1 15 15 VAL HG11 H 1 0.737 0.000 . . . . . A 15 VAL HG11 . 25169 1 138 . 1 1 15 15 VAL HG12 H 1 0.737 0.000 . . . . . A 15 VAL HG12 . 25169 1 139 . 1 1 15 15 VAL HG13 H 1 0.737 0.000 . . . . . A 15 VAL HG13 . 25169 1 140 . 1 1 15 15 VAL HG21 H 1 0.625 0.000 . . . . . A 15 VAL HG21 . 25169 1 141 . 1 1 15 15 VAL HG22 H 1 0.625 0.000 . . . . . A 15 VAL HG22 . 25169 1 142 . 1 1 15 15 VAL HG23 H 1 0.625 0.000 . . . . . A 15 VAL HG23 . 25169 1 143 . 1 1 15 15 VAL CA C 13 62.738 0.000 . . . . . A 15 VAL CA . 25169 1 144 . 1 1 15 15 VAL CB C 13 32.855 0.000 . . . . . A 15 VAL CB . 25169 1 145 . 1 1 15 15 VAL N N 15 126.774 0.000 . . . . . A 15 VAL N . 25169 1 146 . 1 1 16 16 LYS H H 1 7.315 0.004 . . . . . A 16 LYS H . 25169 1 147 . 1 1 16 16 LYS HA H 1 4.368 0.000 . . . . . A 16 LYS HA . 25169 1 148 . 1 1 16 16 LYS HB2 H 1 1.488 0.000 . . . . . A 16 LYS HB2 . 25169 1 149 . 1 1 16 16 LYS HB3 H 1 1.488 0.000 . . . . . A 16 LYS HB3 . 25169 1 150 . 1 1 16 16 LYS HG2 H 1 1.179 0.000 . . . . . A 16 LYS HG2 . 25169 1 151 . 1 1 16 16 LYS HG3 H 1 1.179 0.000 . . . . . A 16 LYS HG3 . 25169 1 152 . 1 1 16 16 LYS HD2 H 1 1.268 0.000 . . . . . A 16 LYS HD2 . 25169 1 153 . 1 1 16 16 LYS HD3 H 1 1.268 0.000 . . . . . A 16 LYS HD3 . 25169 1 154 . 1 1 16 16 LYS HE2 H 1 2.790 0.000 . . . . . A 16 LYS HE2 . 25169 1 155 . 1 1 16 16 LYS HE3 H 1 2.790 0.000 . . . . . A 16 LYS HE3 . 25169 1 156 . 1 1 16 16 LYS CA C 13 56.399 0.000 . . . . . A 16 LYS CA . 25169 1 157 . 1 1 16 16 LYS CB C 13 36.496 0.000 . . . . . A 16 LYS CB . 25169 1 158 . 1 1 16 16 LYS N N 15 120.776 0.000 . . . . . A 16 LYS N . 25169 1 159 . 1 1 17 17 PHE H H 1 9.192 0.000 . . . . . A 17 PHE H . 25169 1 160 . 1 1 17 17 PHE HA H 1 4.751 0.000 . . . . . A 17 PHE HA . 25169 1 161 . 1 1 17 17 PHE HB2 H 1 2.950 0.000 . . . . . A 17 PHE HB2 . 25169 1 162 . 1 1 17 17 PHE HB3 H 1 2.734 0.000 . . . . . A 17 PHE HB3 . 25169 1 163 . 1 1 17 17 PHE HD1 H 1 6.999 0.000 . . . . . A 17 PHE HD1 . 25169 1 164 . 1 1 17 17 PHE HD2 H 1 6.999 0.000 . . . . . A 17 PHE HD2 . 25169 1 165 . 1 1 17 17 PHE HE1 H 1 7.161 0.003 . . . . . A 17 PHE HE1 . 25169 1 166 . 1 1 17 17 PHE HE2 H 1 7.161 0.003 . . . . . A 17 PHE HE2 . 25169 1 167 . 1 1 17 17 PHE CB C 13 39.778 0.009 . . . . . A 17 PHE CB . 25169 1 168 . 1 1 17 17 PHE N N 15 127.566 0.000 . . . . . A 17 PHE N . 25169 1 169 . 1 1 18 18 CYS H H 1 9.067 0.002 . . . . . A 18 CYS H . 25169 1 170 . 1 1 18 18 CYS HA H 1 4.725 0.000 . . . . . A 18 CYS HA . 25169 1 171 . 1 1 18 18 CYS HB2 H 1 3.142 0.000 . . . . . A 18 CYS HB2 . 25169 1 172 . 1 1 18 18 CYS HB3 H 1 2.675 0.000 . . . . . A 18 CYS HB3 . 25169 1 173 . 1 1 18 18 CYS CB C 13 39.572 0.000 . . . . . A 18 CYS CB . 25169 1 174 . 1 1 18 18 CYS N N 15 120.458 0.000 . . . . . A 18 CYS N . 25169 1 175 . 1 1 19 19 SER H H 1 8.333 0.001 . . . . . A 19 SER H . 25169 1 176 . 1 1 19 19 SER HA H 1 4.161 0.000 . . . . . A 19 SER HA . 25169 1 177 . 1 1 19 19 SER HB2 H 1 3.737 0.000 . . . . . A 19 SER HB2 . 25169 1 178 . 1 1 19 19 SER HB3 H 1 3.737 0.000 . . . . . A 19 SER HB3 . 25169 1 179 . 1 1 19 19 SER CA C 13 59.947 0.000 . . . . . A 19 SER CA . 25169 1 180 . 1 1 19 19 SER CB C 13 64.262 0.000 . . . . . A 19 SER CB . 25169 1 181 . 1 1 19 19 SER N N 15 121.948 0.000 . . . . . A 19 SER N . 25169 1 stop_ save_