data_5542 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5542 _Entry.Title ; 1H chemical shifts for Penetratin in phospolipid bicelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-10-01 _Entry.Accession_date 2002-10-01 _Entry.Last_release_date 2002-10-01 _Entry.Original_release_date 2002-10-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Mattias Lindberg . . . . 5542 2 Henrik Biverstahl . . . . 5542 3 Astrid Graslund . . . . 5542 4 Lena Maler . . . . 5542 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5542 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 74 5542 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 . . 2019-10-30 2002-10-01 update BMRB 'update entry etc.' 5542 1 . . 2003-08-01 2002-10-01 original author 'original release' 5542 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5543 'Penetratin(W48F,W56F) in phospolipid bicelles and SDS micelles.' 5542 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5542 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22731168 _Citation.DOI . _Citation.PubMed_ID 12846839 _Citation.Full_citation . _Citation.Title ; Structure and Positioning Comparison of Two Variants of Penetratin in Two Different Membrane Mimicking Systems by NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 270 _Citation.Journal_issue 14 _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 3055 _Citation.Page_last 3063 _Citation.Year 2003 _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 Mattias Lindberg . . . . 5542 1 2 Henrik Biverstahl . . . . 5542 1 3 Astrid Graslund . . . . 5542 1 4 Lena Maler . . . . 5542 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Penetratin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Penetratin _Assembly.Entry_ID 5542 _Assembly.ID 1 _Assembly.Name Penetratin _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5542 1 stop_ 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 Penetratin 1 $Penetratin . . yes native . . . . . 5542 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Penetratin abbreviation 5542 1 Penetratin system 5542 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Penetratin _Entity.Sf_category entity _Entity.Sf_framecode Penetratin _Entity.Entry_ID 5542 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Penetratin _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 ; RQIKIWFQNRRMKWKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . no DBJ BAA01947 . 'Hox 3.5 [Mus musculus]' . . . . . 100.00 264 100.00 100.00 1.49e-02 . . . . 5542 1 . no DBJ BAA76868 . 'Scr [Bombyx mori]' . . . . . 100.00 356 100.00 100.00 9.40e-03 . . . . 5542 1 . no DBJ BAA78622 . 'AmphiHox4 [Branchiostoma floridae]' . . . . . 100.00 275 100.00 100.00 9.40e-03 . . . . 5542 1 . no DBJ BAA86238 . 'HOXC4A [Oryzias latipes]' . . . . . 100.00 261 100.00 100.00 1.97e-02 . . . . 5542 1 . no DBJ BAB28059 . 'unnamed protein product [Mus musculus]' . . . . . 100.00 230 100.00 100.00 2.20e-02 . . . . 5542 1 . no EMBL CAA07498 . 'homeobox protein [Cupiennius salei]' . . . . . 100.00 263 100.00 100.00 1.89e-02 . . . . 5542 1 . no EMBL CAA28411 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 255 100.00 100.00 9.40e-03 . . . . 5542 1 . no EMBL CAA28782 . 'unnamed protein product [Drosophila melanogaster]' . . . . . 100.00 590 100.00 100.00 9.40e-03 . . . . 5542 1 . no EMBL CAA29934 . 'unnamed protein product [Mus musculus]' . . . . . 100.00 217 100.00 100.00 3.10e-02 . . . . 5542 1 . no EMBL CAA30125 . 'unnamed protein product [Xenopus laevis]' . . . . . 100.00 230 100.00 100.00 2.06e-02 . . . . 5542 1 . no GenBank AAA20072 . 'homeobox protein' . . . . . 100.00 248 100.00 100.00 9.40e-03 . . . . 5542 1 . no GenBank AAA28375 . 'deformed protein' . . . . . 100.00 427 100.00 100.00 9.88e-03 . . . . 5542 1 . no GenBank AAA36003 . 'homeobox c1 protein' . . . . . 100.00 217 100.00 100.00 1.54e-02 . . . . 5542 1 . no GenBank AAA37833 . 'hox-1.1 peptide' . . . . . 100.00 229 100.00 100.00 1.23e-02 . . . . 5542 1 . no GenBank AAA37837 . 'homeo domain protein' . . . . . 100.00 270 100.00 100.00 9.40e-03 . . . . 5542 1 . no PRF 1301323A . 'gene homeobox' . . . . . 100.00 255 100.00 100.00 9.40e-03 . . . . 5542 1 . no PRF 1305251A . 'Deformed gene' . . . . . 100.00 590 100.00 100.00 9.40e-03 . . . . 5542 1 . no PRF 1916397A . 'Hox3.5 gene' . . . . . 100.00 264 100.00 100.00 1.49e-02 . . . . 5542 1 . no REF NP_001011405 . 'homeobox A5 [Xenopus tropicalis]' . . . . . 100.00 274 100.00 100.00 1.13e-02 . . . . 5542 1 . no REF NP_001017480 . 'homeo box B7 [Rattus norvegicus]' . . . . . 100.00 219 100.00 100.00 3.31e-02 . . . . 5542 1 . no REF NP_001020526 . 'homeo box B5 [Gallus gallus]' . . . . . 100.00 264 100.00 100.00 9.88e-03 . . . . 5542 1 . no REF NP_001034510 . 'transcription factor deformed [Tribolium castaneum]' . . . . . 100.00 412 100.00 100.00 9.40e-03 . . . . 5542 1 . no REF NP_001034523 . 'cephalothorax [Tribolium castaneum]' . . . . . 100.00 312 100.00 100.00 9.40e-03 . . . . 5542 1 . no SWISS-PROT A1YER7 . 'Homeobox protein Hox-D4' . . . . . 100.00 255 100.00 100.00 9.40e-03 . . . . 5542 1 . no SWISS-PROT A1YFA5 . 'Homeobox protein Hox-B7' . . . . . 100.00 217 100.00 100.00 5.60e-02 . . . . 5542 1 . no SWISS-PROT A1YFD8 . 'Homeobox protein Hox-D4' . . . . . 100.00 255 100.00 100.00 9.40e-03 . . . . 5542 1 . no SWISS-PROT A1YFY3 . 'Homeobox protein Hox-D4' . . . . . 100.00 255 100.00 100.00 9.40e-03 . . . . 5542 1 . no SWISS-PROT A2D4P8 . 'Homeobox protein Hox-D4' . . . . . 100.00 255 100.00 100.00 9.40e-03 . . . . 5542 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Penetratin abbreviation 5542 1 Penetratin common 5542 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 . ARG . 5542 1 2 . GLN . 5542 1 3 . ILE . 5542 1 4 . LYS . 5542 1 5 . ILE . 5542 1 6 . TRP . 5542 1 7 . PHE . 5542 1 8 . GLN . 5542 1 9 . ASN . 5542 1 10 . ARG . 5542 1 11 . ARG . 5542 1 12 . MET . 5542 1 13 . LYS . 5542 1 14 . TRP . 5542 1 15 . LYS . 5542 1 16 . LYS . 5542 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 . ARG 1 1 5542 1 . GLN 2 2 5542 1 . ILE 3 3 5542 1 . LYS 4 4 5542 1 . ILE 5 5 5542 1 . TRP 6 6 5542 1 . PHE 7 7 5542 1 . GLN 8 8 5542 1 . ASN 9 9 5542 1 . ARG 10 10 5542 1 . ARG 11 11 5542 1 . MET 12 12 5542 1 . LYS 13 13 5542 1 . TRP 14 14 5542 1 . LYS 15 15 5542 1 . LYS 16 16 5542 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 5542 _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 $Penetratin . . . . . . . . . . . . . . . . . . . . . . . . Unclassified. 5542 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 5542 _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 $Penetratin . 'cell free synthesis' . . . . . . . . . . . . . . . . 5542 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5542 _Sample.ID 1 _Sample.Name . _Sample.Type bicell_solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Penetratin . . . 1 $Penetratin . . 2 . . mM . . . . 5542 1 2 DMPC . . . . . . . 10 . . mM . . . . 5542 1 3 DMPG . . . . . . . 90 . . mM . . . . 5542 1 4 DHPC . . . . . . . 192 . . mM . . . . 5542 1 stop_ save_ ####################### # Sample conditions # ####################### save_Conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Conditions _Sample_condition_list.Entry_ID 5542 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 5.5 0.1 n/a 5542 1 temperature 318 1 K 5542 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5542 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5542 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5542 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian Unity . 600 . . . 5542 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 5542 _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 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5542 1 2 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5542 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5542 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal spherical parallel . . 5542 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode set_1 _Assigned_chem_shift_list.Entry_ID 5542 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 NOESY 1 $sample_1 . 5542 1 2 TOCSY 1 $sample_1 . 5542 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 2 2 GLN H H 1 8.52 0.01 . 1 . . . . . . . . . 5542 1 2 . 1 1 2 2 GLN HA H 1 4.48 0.01 . 1 . . . . . . . . . 5542 1 3 . 1 1 2 2 GLN HB2 H 1 2.07 0.01 . 2 . . . . . . . . . 5542 1 4 . 1 1 2 2 GLN HB3 H 1 2.15 0.01 . 2 . . . . . . . . . 5542 1 5 . 1 1 2 2 GLN HG2 H 1 2.42 0.01 . 1 . . . . . . . . . 5542 1 6 . 1 1 2 2 GLN HG3 H 1 2.42 0.01 . 1 . . . . . . . . . 5542 1 7 . 1 1 3 3 ILE H H 1 8.57 0.01 . 1 . . . . . . . . . 5542 1 8 . 1 1 3 3 ILE HA H 1 4.13 0.01 . 1 . . . . . . . . . 5542 1 9 . 1 1 3 3 ILE HB H 1 1.95 0.01 . 1 . . . . . . . . . 5542 1 10 . 1 1 3 3 ILE HG12 H 1 1.24 0.01 . 2 . . . . . . . . . 5542 1 11 . 1 1 3 3 ILE HG21 H 1 0.96 0.01 . 1 . . . . . . . . . 5542 1 12 . 1 1 3 3 ILE HG22 H 1 0.96 0.01 . 1 . . . . . . . . . 5542 1 13 . 1 1 3 3 ILE HG23 H 1 0.96 0.01 . 1 . . . . . . . . . 5542 1 14 . 1 1 3 3 ILE HD11 H 1 0.90 0.01 . 1 . . . . . . . . . 5542 1 15 . 1 1 3 3 ILE HD12 H 1 0.90 0.01 . 1 . . . . . . . . . 5542 1 16 . 1 1 3 3 ILE HD13 H 1 0.90 0.01 . 1 . . . . . . . . . 5542 1 17 . 1 1 4 4 LYS H H 1 8.39 0.01 . 1 . . . . . . . . . 5542 1 18 . 1 1 4 4 LYS HA H 1 4.27 0.01 . 1 . . . . . . . . . 5542 1 19 . 1 1 4 4 LYS HG2 H 1 1.39 0.01 . 4 . . . . . . . . . 5542 1 20 . 1 1 5 5 ILE H H 1 7.79 0.01 . 1 . . . . . . . . . 5542 1 21 . 1 1 5 5 ILE HA H 1 4.09 0.01 . 1 . . . . . . . . . 5542 1 22 . 1 1 5 5 ILE HB H 1 1.88 0.01 . 1 . . . . . . . . . 5542 1 23 . 1 1 5 5 ILE HG12 H 1 1.21 0.01 . 2 . . . . . . . . . 5542 1 24 . 1 1 5 5 ILE HG21 H 1 0.85 0.01 . 4 . . . . . . . . . 5542 1 25 . 1 1 5 5 ILE HG22 H 1 0.85 0.01 . 4 . . . . . . . . . 5542 1 26 . 1 1 5 5 ILE HG23 H 1 0.85 0.01 . 4 . . . . . . . . . 5542 1 27 . 1 1 5 5 ILE HD11 H 1 0.85 0.01 . 4 . . . . . . . . . 5542 1 28 . 1 1 5 5 ILE HD12 H 1 0.85 0.01 . 4 . . . . . . . . . 5542 1 29 . 1 1 5 5 ILE HD13 H 1 0.85 0.01 . 4 . . . . . . . . . 5542 1 30 . 1 1 6 6 TRP H H 1 8.03 0.01 . 1 . . . . . . . . . 5542 1 31 . 1 1 6 6 TRP HA H 1 4.40 0.01 . 1 . . . . . . . . . 5542 1 32 . 1 1 6 6 TRP HB2 H 1 3.30 0.01 . 2 . . . . . . . . . 5542 1 33 . 1 1 6 6 TRP HB3 H 1 3.26 0.01 . 2 . . . . . . . . . 5542 1 34 . 1 1 6 6 TRP HD1 H 1 7.45 0.01 . 4 . . . . . . . . . 5542 1 35 . 1 1 7 7 PHE H H 1 8.01 0.01 . 1 . . . . . . . . . 5542 1 36 . 1 1 7 7 PHE HA H 1 4.09 0.01 . 1 . . . . . . . . . 5542 1 37 . 1 1 7 7 PHE HB2 H 1 3.15 0.01 . 1 . . . . . . . . . 5542 1 38 . 1 1 7 7 PHE HB3 H 1 3.15 0.01 . 1 . . . . . . . . . 5542 1 39 . 1 1 8 8 GLN H H 1 8.27 0.01 . 1 . . . . . . . . . 5542 1 40 . 1 1 8 8 GLN HA H 1 4.14 0.01 . 1 . . . . . . . . . 5542 1 41 . 1 1 8 8 GLN HB2 H 1 2.11 0.01 . 2 . . . . . . . . . 5542 1 42 . 1 1 8 8 GLN HG2 H 1 2.40 0.01 . 2 . . . . . . . . . 5542 1 43 . 1 1 8 8 GLN HG3 H 1 2.44 0.01 . 2 . . . . . . . . . 5542 1 44 . 1 1 9 9 ASN H H 1 8.40 0.01 . 1 . . . . . . . . . 5542 1 45 . 1 1 9 9 ASN HA H 1 4.59 0.01 . 1 . . . . . . . . . 5542 1 46 . 1 1 9 9 ASN HB2 H 1 2.75 0.01 . 2 . . . . . . . . . 5542 1 47 . 1 1 9 9 ASN HB3 H 1 2.83 0.01 . 2 . . . . . . . . . 5542 1 48 . 1 1 10 10 ARG H H 1 8.00 0.01 . 1 . . . . . . . . . 5542 1 49 . 1 1 10 10 ARG HA H 1 4.23 0.01 . 1 . . . . . . . . . 5542 1 50 . 1 1 10 10 ARG HB2 H 1 1.73 0.01 . 2 . . . . . . . . . 5542 1 51 . 1 1 10 10 ARG HB3 H 1 1.83 0.01 . 2 . . . . . . . . . 5542 1 52 . 1 1 11 11 ARG H H 1 8.10 0.01 . 1 . . . . . . . . . 5542 1 53 . 1 1 11 11 ARG HA H 1 4.13 0.01 . 1 . . . . . . . . . 5542 1 54 . 1 1 11 11 ARG HB2 H 1 1.77 0.01 . 2 . . . . . . . . . 5542 1 55 . 1 1 11 11 ARG HB3 H 1 1.84 0.01 . 2 . . . . . . . . . 5542 1 56 . 1 1 12 12 MET H H 1 8.05 0.01 . 1 . . . . . . . . . 5542 1 57 . 1 1 12 12 MET HA H 1 4.30 0.01 . 1 . . . . . . . . . 5542 1 58 . 1 1 12 12 MET HB2 H 1 1.98 0.01 . 2 . . . . . . . . . 5542 1 59 . 1 1 12 12 MET HG2 H 1 2.50 0.01 . 2 . . . . . . . . . 5542 1 60 . 1 1 12 12 MET HG3 H 1 2.53 0.01 . 2 . . . . . . . . . 5542 1 61 . 1 1 13 13 LYS H H 1 7.97 0.01 . 1 . . . . . . . . . 5542 1 62 . 1 1 13 13 LYS HA H 1 4.24 0.01 . 1 . . . . . . . . . 5542 1 63 . 1 1 13 13 LYS HB2 H 1 1.63 0.01 . 2 . . . . . . . . . 5542 1 64 . 1 1 13 13 LYS HB3 H 1 1.73 0.01 . 2 . . . . . . . . . 5542 1 65 . 1 1 13 13 LYS HG2 H 1 1.36 0.01 . 4 . . . . . . . . . 5542 1 66 . 1 1 14 14 TRP H H 1 7.98 0.01 . 1 . . . . . . . . . 5542 1 67 . 1 1 14 14 TRP HA H 1 4.71 0.01 . 1 . . . . . . . . . 5542 1 68 . 1 1 14 14 TRP HB2 H 1 3.22 0.01 . 2 . . . . . . . . . 5542 1 69 . 1 1 14 14 TRP HB3 H 1 3.33 0.01 . 2 . . . . . . . . . 5542 1 70 . 1 1 14 14 TRP HD1 H 1 7.47 0.01 . 4 . . . . . . . . . 5542 1 71 . 1 1 15 15 LYS H H 1 8.11 0.01 . 1 . . . . . . . . . 5542 1 72 . 1 1 15 15 LYS HA H 1 4.20 0.01 . 1 . . . . . . . . . 5542 1 73 . 1 1 15 15 LYS HG2 H 1 1.45 0.01 . 4 . . . . . . . . . 5542 1 74 . 1 1 15 15 LYS HG3 H 1 1.50 0.01 . 4 . . . . . . . . . 5542 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 19 5542 1 2 24 5542 1 2 25 5542 1 2 26 5542 1 2 27 5542 1 2 28 5542 1 2 29 5542 1 3 34 5542 1 4 65 5542 1 5 70 5542 1 6 73 5542 1 6 74 5542 1 stop_ save_