data_27357 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27357 _Entry.Title ; AC12 peptide from Hypsiboas raniceps ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-11 _Entry.Accession_date 2018-01-11 _Entry.Last_release_date 2018-01-11 _Entry.Original_release_date 2018-01-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Solution structure of the AC12 peptide from Hypsiboas raniceps' _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 Claudia Popov . S.F.C. . . 27357 2 Beatriz Magalhaes . S. . . 27357 3 Brian Goodfellow . J. . . 27357 4 Pedro Pereira . J.B. . . 27357 5 Joao Rodrigues . E. . . 27357 6 Taia Rezende . M.B. . . 27357 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Aveiro' . 27357 2 . 'Universidade Catolica de Brasilia' . 27357 3 . 'Institute for Molecular and Cell Biology' . 27357 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27357 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 85 27357 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 . . 2019-02-19 2018-01-11 update BMRB 'update entry citation' 27357 1 . . 2019-01-07 2018-01-11 original author 'original release' 27357 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6FGM 'AC12 peptide from Hypsiboas raniceps' 27357 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27357 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30610885 _Citation.Full_citation . _Citation.Title ; Host-defense peptides AC12, DK16 and RC11 with immunomodulatory activity isolated from Hypsiboas raniceps skin secretion ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Peptides _Citation.Journal_name_full . _Citation.Journal_volume 113 _Citation.Journal_issue . _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 11 _Citation.Page_last 21 _Citation.Year 2019 _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 Claudia Popov . S.F.C. . . 27357 1 2 Beatriz Magalhaes . S. . . 27357 1 3 Brian Goodfellow . J. . . 27357 1 4 Anamelia Bocca . L. . . 27357 1 5 David Pereira . M. . . 27357 1 6 Paula Andrade . B. . . 27357 1 7 Patricia Valentao . . . . 27357 1 8 Pedro Pereira . J.B. . . 27357 1 9 Joao Rodrigues . E. . . 27357 1 10 Paulo Veloso . H.H. Jr. . 27357 1 11 Taia Rezende . M.B. . . 27357 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27357 _Assembly.ID 1 _Assembly.Name AC12 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 1344 _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 AC12 1 $Peptide_AC12 A . yes native no no . . . 27357 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 12 12 SG . . . . . . . . . . . . 27357 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Anti-inflammatory peptide' 27357 1 'Immunomodulatory peptide' 27357 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Peptide_AC12 _Entity.Sf_category entity _Entity.Sf_framecode Peptide_AC12 _Entity.Entry_ID 27357 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Peptide_AC12 _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 ; ACFLTRLGTYVC ; _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 12 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details Peptide _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Anti-inflammatory peptide' 27357 1 'Immunomodulatory peptide' 27357 1 stop_ 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 . ALA . 27357 1 2 . CYS . 27357 1 3 . PHE . 27357 1 4 . LEU . 27357 1 5 . THR . 27357 1 6 . ARG . 27357 1 7 . LEU . 27357 1 8 . GLY . 27357 1 9 . THR . 27357 1 10 . TYR . 27357 1 11 . VAL . 27357 1 12 . CYS . 27357 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 27357 1 . CYS 2 2 27357 1 . PHE 3 3 27357 1 . LEU 4 4 27357 1 . THR 5 5 27357 1 . ARG 6 6 27357 1 . LEU 7 7 27357 1 . GLY 8 8 27357 1 . THR 9 9 27357 1 . TYR 10 10 27357 1 . VAL 11 11 27357 1 . CYS 12 12 27357 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 27357 _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 $Peptide_AC12 . 192750 organism . 'Hypsiboas raniceps' 'Chaco treefrog' . . Eukaryota Metazoa Hypsiboas raniceps . . . . . . . . . . . . . 27357 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 27357 _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 $Peptide_AC12 . 'chemical synthesis' 'Hypsiboas raniceps' . . . Hypsiboas raniceps . . . . . . . . . . 27357 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27357 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptide AC12' 'natural abundance' . . 1 $Peptide_AC12 . . 1 . . mM . . . . 27357 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 27357 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4 . pH 27357 1 pressure 1 . atm 27357 1 temperature 298 . K 27357 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27357 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27357 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27357 1 stop_ save_ save_NMRFAM-Sparky _Software.Sf_category software _Software.Sf_framecode NMRFAM-Sparky _Software.Entry_ID 27357 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-Sparky _Software.Version 1.412 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27357 2 'NMRFAM, Lee, W et. al.' . . 27357 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27357 2 'data analysis' 27357 2 'peak picking' 27357 2 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 27357 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 27357 _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 . 700 . . . 27357 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 27357 _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 . . . . . . . . . . . . . . . . 27357 1 2 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27357 1 stop_ save_ save_2D_1H-1H_ROESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H-1H_ROESY _NMR_spec_expt.Entry_ID 27357 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-1H ROESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '200ms mix, 1k x 512, D1 1s' save_ save_2D_1H-1H_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H-1H_TOCSY _NMR_spec_expt.Entry_ID 27357 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '90ms mix, 1k x 512, D1 1s' 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 27357 _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 . . . . . 27357 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 27357 _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' . . . 27357 1 2 '2D 1H-1H ROESY' . . . 27357 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 2 $NMRFAM-Sparky . . 27357 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 7.999 0.02 . 1 . . . . . 1 ALA H . 27357 1 2 . 1 1 1 1 ALA HA H 1 4.029 0.02 . 1 . . . . . 1 ALA HA . 27357 1 3 . 1 1 1 1 ALA HB1 H 1 0.800 0.02 . 1 . . . . . 1 ALA HB1 . 27357 1 4 . 1 1 1 1 ALA HB2 H 1 0.800 0.02 . 1 . . . . . 1 ALA HB2 . 27357 1 5 . 1 1 1 1 ALA HB3 H 1 0.800 0.02 . 1 . . . . . 1 ALA HB3 . 27357 1 6 . 1 1 2 2 CYS H H 1 8.572 0.02 . 1 . . . . . 2 CYS H . 27357 1 7 . 1 1 2 2 CYS HA H 1 5.338 0.02 . 1 . . . . . 2 CYS HA . 27357 1 8 . 1 1 2 2 CYS HB2 H 1 2.946 0.02 . . . . . . . 2 CYS HB2 . 27357 1 9 . 1 1 2 2 CYS HB3 H 1 2.405 0.02 . . . . . . . 2 CYS HB3 . 27357 1 10 . 1 1 3 3 PHE H H 1 8.717 0.02 . 1 . . . . . 3 PHE H . 27357 1 11 . 1 1 3 3 PHE HA H 1 4.826 0.02 . 1 . . . . . 3 PHE HA . 27357 1 12 . 1 1 3 3 PHE HB2 H 1 3.035 0.02 . . . . . . . 3 PHE HB2 . 27357 1 13 . 1 1 3 3 PHE HB3 H 1 2.919 0.02 . . . . . . . 3 PHE HB3 . 27357 1 14 . 1 1 3 3 PHE HD1 H 1 7.047 0.02 . . . . . . . 3 PHE HD1 . 27357 1 15 . 1 1 3 3 PHE HD2 H 1 7.047 0.02 . . . . . . . 3 PHE HD2 . 27357 1 16 . 1 1 3 3 PHE HE1 H 1 7.189 0.02 . . . . . . . 3 PHE HE1 . 27357 1 17 . 1 1 3 3 PHE HE2 H 1 7.189 0.02 . . . . . . . 3 PHE HE2 . 27357 1 18 . 1 1 3 3 PHE HZ H 1 7.467 0.02 . 1 . . . . . 3 PHE HZ . 27357 1 19 . 1 1 4 4 LEU H H 1 8.352 0.02 . 1 . . . . . 4 LEU H . 27357 1 20 . 1 1 4 4 LEU HA H 1 4.425 0.02 . 1 . . . . . 4 LEU HA . 27357 1 21 . 1 1 4 4 LEU HB2 H 1 1.260 0.02 . . . . . . . 4 LEU HB2 . 27357 1 22 . 1 1 4 4 LEU HB3 H 1 1.518 0.02 . . . . . . . 4 LEU HB3 . 27357 1 23 . 1 1 4 4 LEU HG H 1 1.402 0.02 . 1 . . . . . 4 LEU HG . 27357 1 24 . 1 1 4 4 LEU HD11 H 1 0.419 0.02 . . . . . . . 4 LEU HD11 . 27357 1 25 . 1 1 4 4 LEU HD12 H 1 0.419 0.02 . . . . . . . 4 LEU HD12 . 27357 1 26 . 1 1 4 4 LEU HD13 H 1 0.419 0.02 . . . . . . . 4 LEU HD13 . 27357 1 27 . 1 1 4 4 LEU HD21 H 1 0.609 0.02 . . . . . . . 4 LEU HD21 . 27357 1 28 . 1 1 4 4 LEU HD22 H 1 0.609 0.02 . . . . . . . 4 LEU HD22 . 27357 1 29 . 1 1 4 4 LEU HD23 H 1 0.609 0.02 . . . . . . . 4 LEU HD23 . 27357 1 30 . 1 1 5 5 THR H H 1 8.816 0.02 . 1 . . . . . 5 THR H . 27357 1 31 . 1 1 5 5 THR HA H 1 4.521 0.02 . 1 . . . . . 5 THR HA . 27357 1 32 . 1 1 5 5 THR HB H 1 4.522 0.02 . 1 . . . . . 5 THR HB . 27357 1 33 . 1 1 5 5 THR HG21 H 1 1.218 0.02 . 1 . . . . . 5 THR HG21 . 27357 1 34 . 1 1 5 5 THR HG22 H 1 1.218 0.02 . 1 . . . . . 5 THR HG22 . 27357 1 35 . 1 1 5 5 THR HG23 H 1 1.218 0.02 . 1 . . . . . 5 THR HG23 . 27357 1 36 . 1 1 6 6 ARG H H 1 8.899 0.02 . 1 . . . . . 6 ARG H . 27357 1 37 . 1 1 6 6 ARG HA H 1 4.123 0.02 . 1 . . . . . 6 ARG HA . 27357 1 38 . 1 1 6 6 ARG HB2 H 1 1.844 0.02 . . . . . . . 6 ARG HB2 . 27357 1 39 . 1 1 6 6 ARG HB3 H 1 1.844 0.02 . . . . . . . 6 ARG HB3 . 27357 1 40 . 1 1 6 6 ARG HG2 H 1 1.621 0.02 . . . . . . . 6 ARG HG2 . 27357 1 41 . 1 1 6 6 ARG HG3 H 1 1.621 0.02 . . . . . . . 6 ARG HG3 . 27357 1 42 . 1 1 6 6 ARG HD2 H 1 3.161 0.02 . . . . . . . 6 ARG HD2 . 27357 1 43 . 1 1 6 6 ARG HD3 H 1 3.161 0.02 . . . . . . . 6 ARG HD3 . 27357 1 44 . 1 1 6 6 ARG HE H 1 7.713 0.02 . 1 . . . . . 6 ARG HE . 27357 1 45 . 1 1 7 7 LEU H H 1 7.457 0.02 . 1 . . . . . 7 LEU H . 27357 1 46 . 1 1 7 7 LEU HA H 1 4.300 0.02 . 1 . . . . . 7 LEU HA . 27357 1 47 . 1 1 7 7 LEU HB2 H 1 1.550 0.02 . . . . . . . 7 LEU HB2 . 27357 1 48 . 1 1 7 7 LEU HB3 H 1 1.550 0.02 . . . . . . . 7 LEU HB3 . 27357 1 49 . 1 1 7 7 LEU HG H 1 1.634 0.02 . 1 . . . . . 7 LEU HG . 27357 1 50 . 1 1 7 7 LEU HD11 H 1 0.784 0.02 . . . . . . . 7 LEU HD11 . 27357 1 51 . 1 1 7 7 LEU HD12 H 1 0.784 0.02 . . . . . . . 7 LEU HD12 . 27357 1 52 . 1 1 7 7 LEU HD13 H 1 0.784 0.02 . . . . . . . 7 LEU HD13 . 27357 1 53 . 1 1 7 7 LEU HD21 H 1 0.840 0.02 . . . . . . . 7 LEU HD21 . 27357 1 54 . 1 1 7 7 LEU HD22 H 1 0.840 0.02 . . . . . . . 7 LEU HD22 . 27357 1 55 . 1 1 7 7 LEU HD23 H 1 0.840 0.02 . . . . . . . 7 LEU HD23 . 27357 1 56 . 1 1 8 8 GLY H H 1 7.935 0.02 . 1 . . . . . 8 GLY H . 27357 1 57 . 1 1 8 8 GLY HA2 H 1 3.498 0.02 . . . . . . . 8 GLY HA2 . 27357 1 58 . 1 1 8 8 GLY HA3 H 1 4.108 0.02 . . . . . . . 8 GLY HA3 . 27357 1 59 . 1 1 9 9 THR H H 1 7.007 0.02 . 1 . . . . . 9 THR H . 27357 1 60 . 1 1 9 9 THR HA H 1 4.364 0.02 . 1 . . . . . 9 THR HA . 27357 1 61 . 1 1 9 9 THR HB H 1 4.105 0.02 . 1 . . . . . 9 THR HB . 27357 1 62 . 1 1 9 9 THR HG21 H 1 1.004 0.02 . 1 . . . . . 9 THR HG21 . 27357 1 63 . 1 1 9 9 THR HG22 H 1 1.004 0.02 . 1 . . . . . 9 THR HG22 . 27357 1 64 . 1 1 9 9 THR HG23 H 1 1.004 0.02 . 1 . . . . . 9 THR HG23 . 27357 1 65 . 1 1 10 10 TYR H H 1 8.694 0.02 . 1 . . . . . 10 TYR H . 27357 1 66 . 1 1 10 10 TYR HA H 1 5.070 0.02 . 1 . . . . . 10 TYR HA . 27357 1 67 . 1 1 10 10 TYR HB2 H 1 2.694 0.02 . . . . . . . 10 TYR HB2 . 27357 1 68 . 1 1 10 10 TYR HB3 H 1 2.694 0.02 . . . . . . . 10 TYR HB3 . 27357 1 69 . 1 1 10 10 TYR HD1 H 1 6.813 0.02 . . . . . . . 10 TYR HD1 . 27357 1 70 . 1 1 10 10 TYR HD2 H 1 6.813 0.02 . . . . . . . 10 TYR HD2 . 27357 1 71 . 1 1 10 10 TYR HE1 H 1 6.646 0.02 . . . . . . . 10 TYR HE1 . 27357 1 72 . 1 1 10 10 TYR HE2 H 1 6.646 0.02 . . . . . . . 10 TYR HE2 . 27357 1 73 . 1 1 11 11 VAL H H 1 8.777 0.02 . 1 . . . . . 11 VAL H . 27357 1 74 . 1 1 11 11 VAL HA H 1 4.201 0.02 . 1 . . . . . 11 VAL HA . 27357 1 75 . 1 1 11 11 VAL HB H 1 1.564 0.02 . 1 . . . . . 11 VAL HB . 27357 1 76 . 1 1 11 11 VAL HG11 H 1 0.708 0.02 . . . . . . . 11 VAL HG11 . 27357 1 77 . 1 1 11 11 VAL HG12 H 1 0.708 0.02 . . . . . . . 11 VAL HG12 . 27357 1 78 . 1 1 11 11 VAL HG13 H 1 0.708 0.02 . . . . . . . 11 VAL HG13 . 27357 1 79 . 1 1 11 11 VAL HG21 H 1 0.782 0.02 . . . . . . . 11 VAL HG21 . 27357 1 80 . 1 1 11 11 VAL HG22 H 1 0.782 0.02 . . . . . . . 11 VAL HG22 . 27357 1 81 . 1 1 11 11 VAL HG23 H 1 0.782 0.02 . . . . . . . 11 VAL HG23 . 27357 1 82 . 1 1 12 12 CYS H H 1 8.648 0.02 . 1 . . . . . 12 CYS H . 27357 1 83 . 1 1 12 12 CYS HA H 1 5.123 0.02 . 1 . . . . . 12 CYS HA . 27357 1 84 . 1 1 12 12 CYS HB2 H 1 2.853 0.02 . . . . . . . 12 CYS HB2 . 27357 1 85 . 1 1 12 12 CYS HB3 H 1 2.981 0.02 . . . . . . . 12 CYS HB3 . 27357 1 stop_ save_