data_26862 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26862 _Entry.Title ; Stress Response Peptide-2; Manduca Sexta ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-27 _Entry.Accession_date 2016-07-27 _Entry.Last_release_date 2016-07-27 _Entry.Original_release_date 2016-07-27 _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 Lynn Schrag . G. . . 26862 2 Xiaolong Cao . . . . 26862 3 Alvaro Herrera . I. . . 26862 4 Yang Wang . . . . 26862 5 Haobo Jiang . . . . 26862 6 Om Prakash . . . . 26862 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Biochemistry and Molecular Biophysics, Kansas State University' . 26862 2 . 'Department of Entomology and Plant Pathology, Oklahoma State University' . 26862 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26862 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 148 26862 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 . . 2017-03-14 2016-07-27 update BMRB 'update entry citation' 26862 1 . . 2017-02-16 2016-07-27 original author 'original release' 26862 stop_ save_ ############### # Citations # ############### save_MsSRP2 _Citation.Sf_category citations _Citation.Sf_framecode MsSRP2 _Citation.Entry_ID 26862 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27903232 _Citation.Full_citation . _Citation.Title ; Solution Structure and Expression Profile of an Insect Cytokine: Manduca sexta Stress Response Peptide-2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Pept. Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 1 _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 3 _Citation.Page_last 11 _Citation.Year 2017 _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 'Lynn Goss' Schrag L. G. . . 26862 1 2 Xiaolong Cao X. . . . 26862 1 3 'Alvaro Ivan' Herrera A. I. . . 26862 1 4 Yang Wang Y. . . . 26862 1 5 Haobo Jiang H. . . . 26862 1 6 Om Prakash O. . . . 26862 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '2D Nuclear Magneitc Resonance' 26862 1 Cytokine 26862 1 'Epidermal Growth Factor' 26862 1 Hemolymph 26862 1 'Insect Immunity' 26862 1 Prophenoloxidase 26862 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26862 _Assembly.ID 1 _Assembly.Name 'Stress Response Peptide-2' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 2751.12 _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 'Stress Response Peptide-2' 1 $Stress_Response_Peptide-2 A . yes native yes no . . . 26862 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 8 8 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 26862 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Stress_Response_Peptide-2 _Entity.Sf_category entity _Entity.Sf_framecode Stress_Response_Peptide-2 _Entity.Entry_ID 26862 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Stress_Response_Peptide-2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FGVKDGKCPSGRVRRLGICV PDDDY ; _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2751.12 _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 . PHE . 26862 1 2 . GLY . 26862 1 3 . VAL . 26862 1 4 . LYS . 26862 1 5 . ASP . 26862 1 6 . GLY . 26862 1 7 . LYS . 26862 1 8 . CYS . 26862 1 9 . PRO . 26862 1 10 . SER . 26862 1 11 . GLY . 26862 1 12 . ARG . 26862 1 13 . VAL . 26862 1 14 . ARG . 26862 1 15 . ARG . 26862 1 16 . LEU . 26862 1 17 . GLY . 26862 1 18 . ILE . 26862 1 19 . CYS . 26862 1 20 . VAL . 26862 1 21 . PRO . 26862 1 22 . ASP . 26862 1 23 . ASP . 26862 1 24 . ASP . 26862 1 25 . TYR . 26862 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 . PHE 1 1 26862 1 . GLY 2 2 26862 1 . VAL 3 3 26862 1 . LYS 4 4 26862 1 . ASP 5 5 26862 1 . GLY 6 6 26862 1 . LYS 7 7 26862 1 . CYS 8 8 26862 1 . PRO 9 9 26862 1 . SER 10 10 26862 1 . GLY 11 11 26862 1 . ARG 12 12 26862 1 . VAL 13 13 26862 1 . ARG 14 14 26862 1 . ARG 15 15 26862 1 . LEU 16 16 26862 1 . GLY 17 17 26862 1 . ILE 18 18 26862 1 . CYS 19 19 26862 1 . VAL 20 20 26862 1 . PRO 21 21 26862 1 . ASP 22 22 26862 1 . ASP 23 23 26862 1 . ASP 24 24 26862 1 . TYR 25 25 26862 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 26862 _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 $Stress_Response_Peptide-2 . 7130 organism . 'Manduca Sexta' 'tobacco hornworm' . . Eukaryota Metazoa Manduca Sexta . . . . . . . . . . . . . 26862 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 26862 _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 $Stress_Response_Peptide-2 . 'chemical synthesis' . . . . . . . . . . . . . . . Fmoc 26862 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26862 _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 'Stress Response Peptide-2' 'natural abundance' . . 1 $Stress_Response_Peptide-2 . . 2.2 . . mM . . . . 26862 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 26862 _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 pressure 1 . atm 26862 1 temperature 298 . K 26862 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 26862 _Software.ID 1 _Software.Name VNMRJ _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 26862 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26862 1 stop_ save_ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 26862 _Software.ID 2 _Software.Name CCPNMR_Analysis _Software.Version 2.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Vranken . . 26862 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26862 2 'peak picking' 26862 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26862 _Software.ID 3 _Software.Name SPARKY _Software.Version 3 _Software.Details NMRFAM-Sparky loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26862 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26862 3 'peak picking' 26862 3 processing 26862 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 26862 _Software.ID 4 _Software.Name CNS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 26862 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 26862 4 'structure solution' 26862 4 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 26862 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Oxford _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 26862 _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 Varian Oxford . 500 . . . 26862 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 26862 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 26862 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26862 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26862 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 26862 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26862 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 26862 _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 1 '2D 1H-1H TOCSY' . . . 26862 1 2 '2D 1H-1H NOESY' . . . 26862 1 3 '2D DQF-COSY' . . . 26862 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 PHE HA H 1 4.290 0.001 . 1 . . . . 1 PHE HA . 26862 1 2 . 1 1 1 1 PHE HB2 H 1 3.306 0.006 . 2 . . . . 1 PHE HB2 . 26862 1 3 . 1 1 1 1 PHE HB3 H 1 3.246 0.002 . 2 . . . . 1 PHE HB3 . 26862 1 4 . 1 1 1 1 PHE HD1 H 1 7.298 0.004 . 1 . . . . 1 PHE HD1 . 26862 1 5 . 1 1 1 1 PHE HD2 H 1 7.298 0.004 . 1 . . . . 1 PHE HD2 . 26862 1 6 . 1 1 1 1 PHE HE1 H 1 7.392 0.010 . 1 . . . . 1 PHE HE1 . 26862 1 7 . 1 1 1 1 PHE HE2 H 1 7.392 0.010 . 1 . . . . 1 PHE HE2 . 26862 1 8 . 1 1 1 1 PHE HZ H 1 7.419 0.000 . 1 . . . . 1 PHE HZ . 26862 1 9 . 1 1 2 2 GLY H H 1 8.559 0.000 . 1 . . . . 2 GLY H . 26862 1 10 . 1 1 2 2 GLY HA2 H 1 3.968 0.008 . 1 . . . . 2 GLY HA2 . 26862 1 11 . 1 1 3 3 VAL H H 1 8.207 0.003 . 1 . . . . 3 VAL H . 26862 1 12 . 1 1 3 3 VAL HA H 1 4.101 0.005 . 1 . . . . 3 VAL HA . 26862 1 13 . 1 1 3 3 VAL HB H 1 2.053 0.002 . 1 . . . . 3 VAL HB . 26862 1 14 . 1 1 3 3 VAL HG11 H 1 0.922 0.006 . 1 . . . . 3 VAL HG11 . 26862 1 15 . 1 1 3 3 VAL HG12 H 1 0.922 0.006 . 1 . . . . 3 VAL HG12 . 26862 1 16 . 1 1 3 3 VAL HG13 H 1 0.922 0.006 . 1 . . . . 3 VAL HG13 . 26862 1 17 . 1 1 4 4 LYS H H 1 8.489 0.002 . 1 . . . . 4 LYS H . 26862 1 18 . 1 1 4 4 LYS HA H 1 4.305 0.001 . 1 . . . . 4 LYS HA . 26862 1 19 . 1 1 4 4 LYS HB2 H 1 1.798 0.000 . 2 . . . . 4 LYS HB2 . 26862 1 20 . 1 1 4 4 LYS HB3 H 1 1.754 0.007 . 2 . . . . 4 LYS HB3 . 26862 1 21 . 1 1 4 4 LYS HG2 H 1 1.374 0.002 . 2 . . . . 4 LYS HG2 . 26862 1 22 . 1 1 4 4 LYS HG3 H 1 1.434 0.000 . 2 . . . . 4 LYS HG3 . 26862 1 23 . 1 1 4 4 LYS HD2 H 1 1.659 0.007 . 1 . . . . 4 LYS HD2 . 26862 1 24 . 1 1 4 4 LYS HE2 H 1 2.958 0.007 . 2 . . . . 4 LYS HE2 . 26862 1 25 . 1 1 5 5 ASP H H 1 8.361 0.006 . 1 . . . . 5 ASP H . 26862 1 26 . 1 1 5 5 ASP HA H 1 4.635 0.003 . 1 . . . . 5 ASP HA . 26862 1 27 . 1 1 5 5 ASP HB2 H 1 2.803 0.000 . 1 . . . . 5 ASP HB2 . 26862 1 28 . 1 1 6 6 GLY H H 1 8.309 0.011 . 1 . . . . 6 GLY H . 26862 1 29 . 1 1 6 6 GLY HA2 H 1 3.968 0.013 . 2 . . . . 6 GLY HA2 . 26862 1 30 . 1 1 6 6 GLY HA3 H 1 3.848 0.010 . 2 . . . . 6 GLY HA3 . 26862 1 31 . 1 1 7 7 LYS H H 1 8.221 0.003 . 1 . . . . 7 LYS H . 26862 1 32 . 1 1 7 7 LYS HA H 1 4.269 0.004 . 1 . . . . 7 LYS HA . 26862 1 33 . 1 1 7 7 LYS HB2 H 1 1.790 0.002 . 2 . . . . 7 LYS HB2 . 26862 1 34 . 1 1 7 7 LYS HB3 H 1 1.737 0.002 . 2 . . . . 7 LYS HB3 . 26862 1 35 . 1 1 7 7 LYS HG2 H 1 1.432 0.002 . 2 . . . . 7 LYS HG2 . 26862 1 36 . 1 1 7 7 LYS HD2 H 1 1.662 0.005 . 2 . . . . 7 LYS HD2 . 26862 1 37 . 1 1 7 7 LYS HE2 H 1 2.993 0.000 . 1 . . . . 7 LYS HE2 . 26862 1 38 . 1 1 7 7 LYS HZ1 H 1 7.503 0.000 . 1 . . . . 7 LYS HZ . 26862 1 39 . 1 1 7 7 LYS HZ2 H 1 7.503 0.000 . 1 . . . . 7 LYS HZ . 26862 1 40 . 1 1 7 7 LYS HZ3 H 1 7.503 0.000 . 1 . . . . 7 LYS HZ . 26862 1 41 . 1 1 8 8 CYS H H 1 8.723 0.002 . 1 . . . . 8 CYS H . 26862 1 42 . 1 1 8 8 CYS HA H 1 5.028 0.004 . 1 . . . . 8 CYS HA . 26862 1 43 . 1 1 8 8 CYS HB2 H 1 2.756 0.008 . 2 . . . . 8 CYS HB2 . 26862 1 44 . 1 1 8 8 CYS HB3 H 1 2.533 0.007 . 2 . . . . 8 CYS HB3 . 26862 1 45 . 1 1 9 9 PRO HA H 1 4.470 0.005 . 1 . . . . 9 PRO HA . 26862 1 46 . 1 1 9 9 PRO HB2 H 1 2.372 0.009 . 2 . . . . 9 PRO HB2 . 26862 1 47 . 1 1 9 9 PRO HB3 H 1 2.010 0.005 . 2 . . . . 9 PRO HB3 . 26862 1 48 . 1 1 9 9 PRO HG2 H 1 1.902 0.007 . 2 . . . . 9 PRO HG2 . 26862 1 49 . 1 1 9 9 PRO HG3 H 1 1.739 0.003 . 2 . . . . 9 PRO HG3 . 26862 1 50 . 1 1 9 9 PRO HD2 H 1 4.003 0.005 . 2 . . . . 9 PRO HD2 . 26862 1 51 . 1 1 9 9 PRO HD3 H 1 3.248 0.005 . 2 . . . . 9 PRO HD3 . 26862 1 52 . 1 1 10 10 SER H H 1 8.813 0.003 . 1 . . . . 10 SER H . 26862 1 53 . 1 1 10 10 SER HA H 1 4.191 0.004 . 1 . . . . 10 SER HA . 26862 1 54 . 1 1 10 10 SER HB2 H 1 3.861 0.000 . 2 . . . . 10 SER HB2 . 26862 1 55 . 1 1 11 11 GLY H H 1 8.320 0.002 . 1 . . . . 11 GLY H . 26862 1 56 . 1 1 11 11 GLY HA2 H 1 4.194 0.003 . 1 . . . . 11 GLY HA2 . 26862 1 57 . 1 1 11 11 GLY HA3 H 1 3.705 0.011 . 1 . . . . 11 GLY HA3 . 26862 1 58 . 1 1 12 12 ARG H H 1 8.048 0.003 . 1 . . . . 12 ARG H . 26862 1 59 . 1 1 12 12 ARG HA H 1 5.069 0.005 . 1 . . . . 12 ARG HA . 26862 1 60 . 1 1 12 12 ARG HB2 H 1 1.712 0.006 . 1 . . . . 12 ARG HB2 . 26862 1 61 . 1 1 12 12 ARG HG2 H 1 1.445 0.005 . 2 . . . . 12 ARG HG2 . 26862 1 62 . 1 1 12 12 ARG HG3 H 1 1.225 0.004 . 2 . . . . 12 ARG HG3 . 26862 1 63 . 1 1 12 12 ARG HD2 H 1 2.816 0.004 . 2 . . . . 12 ARG HD2 . 26862 1 64 . 1 1 12 12 ARG HD3 H 1 2.749 0.006 . 2 . . . . 12 ARG HD3 . 26862 1 65 . 1 1 12 12 ARG HE H 1 7.163 0.002 . 1 . . . . 12 ARG HE . 26862 1 66 . 1 1 13 13 VAL H H 1 9.100 0.003 . 1 . . . . 13 VAL H . 26862 1 67 . 1 1 13 13 VAL HA H 1 4.463 0.001 . 1 . . . . 13 VAL HA . 26862 1 68 . 1 1 13 13 VAL HB H 1 2.008 0.004 . 1 . . . . 13 VAL HB . 26862 1 69 . 1 1 13 13 VAL HG11 H 1 0.824 0.002 . 1 . . . . 13 VAL HG11 . 26862 1 70 . 1 1 13 13 VAL HG12 H 1 0.824 0.002 . 1 . . . . 13 VAL HG12 . 26862 1 71 . 1 1 13 13 VAL HG13 H 1 0.824 0.002 . 1 . . . . 13 VAL HG13 . 26862 1 72 . 1 1 14 14 ARG H H 1 8.517 0.002 . 1 . . . . 14 ARG H . 26862 1 73 . 1 1 14 14 ARG HA H 1 4.597 0.002 . 1 . . . . 14 ARG HA . 26862 1 74 . 1 1 14 14 ARG HB2 H 1 1.764 0.003 . 2 . . . . 14 ARG HB2 . 26862 1 75 . 1 1 14 14 ARG HG2 H 1 1.315 0.003 . 1 . . . . 14 ARG HG2 . 26862 1 76 . 1 1 14 14 ARG HG3 H 1 1.498 0.005 . 2 . . . . 14 ARG HG3 . 26862 1 77 . 1 1 14 14 ARG HD2 H 1 2.938 0.005 . 1 . . . . 14 ARG HD2 . 26862 1 78 . 1 1 14 14 ARG HE H 1 7.120 0.015 . 1 . . . . 14 ARG HE . 26862 1 79 . 1 1 15 15 ARG H H 1 9.315 0.001 . 1 . . . . 15 ARG H . 26862 1 80 . 1 1 15 15 ARG HA H 1 4.508 0.004 . 1 . . . . 15 ARG HA . 26862 1 81 . 1 1 15 15 ARG HB2 H 1 1.720 0.005 . 2 . . . . 15 ARG HB2 . 26862 1 82 . 1 1 15 15 ARG HB3 H 1 1.595 0.014 . 2 . . . . 15 ARG HB3 . 26862 1 83 . 1 1 15 15 ARG HG2 H 1 1.445 0.007 . 1 . . . . 15 ARG HG2 . 26862 1 84 . 1 1 15 15 ARG HG3 H 1 1.500 0.007 . 1 . . . . 15 ARG HG3 . 26862 1 85 . 1 1 15 15 ARG HD2 H 1 3.144 0.007 . 2 . . . . 15 ARG HD2 . 26862 1 86 . 1 1 15 15 ARG HD3 H 1 3.066 0.010 . 2 . . . . 15 ARG HD3 . 26862 1 87 . 1 1 15 15 ARG HE H 1 7.164 0.002 . 1 . . . . 15 ARG HE . 26862 1 88 . 1 1 16 16 LEU H H 1 9.439 0.002 . 1 . . . . 16 LEU H . 26862 1 89 . 1 1 16 16 LEU HA H 1 3.925 0.005 . 1 . . . . 16 LEU HA . 26862 1 90 . 1 1 16 16 LEU HB2 H 1 1.915 0.006 . 2 . . . . 16 LEU HB2 . 26862 1 91 . 1 1 16 16 LEU HB3 H 1 1.622 0.006 . 2 . . . . 16 LEU HB3 . 26862 1 92 . 1 1 16 16 LEU HG H 1 1.535 0.008 . 1 . . . . 16 LEU HG . 26862 1 93 . 1 1 16 16 LEU HD11 H 1 0.916 0.005 . 2 . . . . 16 LEU HD11 . 26862 1 94 . 1 1 16 16 LEU HD12 H 1 0.916 0.005 . 2 . . . . 16 LEU HD12 . 26862 1 95 . 1 1 16 16 LEU HD13 H 1 0.916 0.005 . 2 . . . . 16 LEU HD13 . 26862 1 96 . 1 1 16 16 LEU HD21 H 1 0.875 0.003 . 2 . . . . 16 LEU HD21 . 26862 1 97 . 1 1 16 16 LEU HD22 H 1 0.875 0.003 . 2 . . . . 16 LEU HD22 . 26862 1 98 . 1 1 16 16 LEU HD23 H 1 0.875 0.003 . 2 . . . . 16 LEU HD23 . 26862 1 99 . 1 1 17 17 GLY H H 1 8.432 0.002 . 1 . . . . 17 GLY H . 26862 1 100 . 1 1 17 17 GLY HA2 H 1 4.231 0.005 . 1 . . . . 17 GLY HA2 . 26862 1 101 . 1 1 17 17 GLY HA3 H 1 3.600 0.005 . 1 . . . . 17 GLY HA3 . 26862 1 102 . 1 1 18 18 ILE H H 1 7.775 0.003 . 1 . . . . 18 ILE H . 26862 1 103 . 1 1 18 18 ILE HA H 1 4.539 0.003 . 1 . . . . 18 ILE HA . 26862 1 104 . 1 1 18 18 ILE HB H 1 1.870 0.005 . 1 . . . . 18 ILE HB . 26862 1 105 . 1 1 18 18 ILE HG12 H 1 1.453 0.003 . 1 . . . . 18 ILE HG12 . 26862 1 106 . 1 1 18 18 ILE HG21 H 1 1.140 0.005 . 1 . . . . 18 ILE HG21 . 26862 1 107 . 1 1 18 18 ILE HG22 H 1 1.140 0.005 . 1 . . . . 18 ILE HG22 . 26862 1 108 . 1 1 18 18 ILE HG23 H 1 1.140 0.005 . 1 . . . . 18 ILE HG23 . 26862 1 109 . 1 1 18 18 ILE HD11 H 1 0.900 0.003 . 1 . . . . 18 ILE HD11 . 26862 1 110 . 1 1 18 18 ILE HD12 H 1 0.900 0.003 . 1 . . . . 18 ILE HD12 . 26862 1 111 . 1 1 18 18 ILE HD13 H 1 0.900 0.003 . 1 . . . . 18 ILE HD13 . 26862 1 112 . 1 1 19 19 CYS H H 1 8.852 0.001 . 1 . . . . 19 CYS H . 26862 1 113 . 1 1 19 19 CYS HA H 1 5.008 0.008 . 1 . . . . 19 CYS HA . 26862 1 114 . 1 1 19 19 CYS HB2 H 1 3.056 0.005 . 2 . . . . 19 CYS HB2 . 26862 1 115 . 1 1 19 19 CYS HB3 H 1 2.523 0.009 . 2 . . . . 19 CYS HB3 . 26862 1 116 . 1 1 20 20 VAL H H 1 9.448 0.004 . 1 . . . . 20 VAL H . 26862 1 117 . 1 1 20 20 VAL HA H 1 4.863 0.000 . 1 . . . . 20 VAL HA . 26862 1 118 . 1 1 20 20 VAL HB H 1 2.311 0.003 . 1 . . . . 20 VAL HB . 26862 1 119 . 1 1 20 20 VAL HG11 H 1 1.001 0.002 . 2 . . . . 20 VAL HG11 . 26862 1 120 . 1 1 20 20 VAL HG12 H 1 1.001 0.002 . 2 . . . . 20 VAL HG12 . 26862 1 121 . 1 1 20 20 VAL HG13 H 1 1.001 0.002 . 2 . . . . 20 VAL HG13 . 26862 1 122 . 1 1 20 20 VAL HG21 H 1 0.895 0.003 . 2 . . . . 20 VAL HG21 . 26862 1 123 . 1 1 20 20 VAL HG22 H 1 0.895 0.003 . 2 . . . . 20 VAL HG22 . 26862 1 124 . 1 1 20 20 VAL HG23 H 1 0.895 0.003 . 2 . . . . 20 VAL HG23 . 26862 1 125 . 1 1 21 21 PRO HA H 1 4.464 0.005 . 1 . . . . 21 PRO HA . 26862 1 126 . 1 1 21 21 PRO HB2 H 1 2.362 0.008 . 2 . . . . 21 PRO HB2 . 26862 1 127 . 1 1 21 21 PRO HB3 H 1 2.163 0.004 . 2 . . . . 21 PRO HB3 . 26862 1 128 . 1 1 21 21 PRO HG2 H 1 1.866 0.003 . 1 . . . . 21 PRO HG2 . 26862 1 129 . 1 1 21 21 PRO HD2 H 1 3.810 0.002 . 2 . . . . 21 PRO HD2 . 26862 1 130 . 1 1 21 21 PRO HD3 H 1 3.663 0.004 . 2 . . . . 21 PRO HD3 . 26862 1 131 . 1 1 22 22 ASP H H 1 8.336 0.004 . 1 . . . . 22 ASP H . 26862 1 132 . 1 1 22 22 ASP HA H 1 4.493 0.001 . 1 . . . . 22 ASP HA . 26862 1 133 . 1 1 22 22 ASP HB2 H 1 2.718 0.005 . 1 . . . . 22 ASP HB2 . 26862 1 134 . 1 1 23 23 ASP H H 1 8.277 0.002 . 1 . . . . 23 ASP H . 26862 1 135 . 1 1 23 23 ASP HA H 1 4.633 0.004 . 1 . . . . 23 ASP HA . 26862 1 136 . 1 1 23 23 ASP HB2 H 1 2.830 0.008 . 1 . . . . 23 ASP HB2 . 26862 1 137 . 1 1 24 24 ASP H H 1 8.114 0.002 . 1 . . . . 24 ASP H . 26862 1 138 . 1 1 24 24 ASP HA H 1 4.700 0.000 . 1 . . . . 24 ASP HA . 26862 1 139 . 1 1 24 24 ASP HB2 H 1 2.819 0.002 . 2 . . . . 24 ASP HB2 . 26862 1 140 . 1 1 24 24 ASP HB3 H 1 2.705 0.003 . 2 . . . . 24 ASP HB3 . 26862 1 141 . 1 1 25 25 TYR H H 1 7.839 0.002 . 1 . . . . 25 TYR H . 26862 1 142 . 1 1 25 25 TYR HA H 1 4.466 0.004 . 1 . . . . 25 TYR HA . 26862 1 143 . 1 1 25 25 TYR HB2 H 1 3.081 0.006 . 2 . . . . 25 TYR HB2 . 26862 1 144 . 1 1 25 25 TYR HB3 H 1 2.934 0.005 . 2 . . . . 25 TYR HB3 . 26862 1 145 . 1 1 25 25 TYR HD1 H 1 7.077 0.002 . 1 . . . . 25 TYR HD1 . 26862 1 146 . 1 1 25 25 TYR HD2 H 1 7.077 0.002 . 1 . . . . 25 TYR HD2 . 26862 1 147 . 1 1 25 25 TYR HE1 H 1 6.832 0.000 . 1 . . . . 25 TYR HE1 . 26862 1 148 . 1 1 25 25 TYR HE2 H 1 6.832 0.000 . 1 . . . . 25 TYR HE2 . 26862 1 stop_ save_