data_4643 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4643 _Entry.Title ; The solution structure of sheep myeloid antimicrobial peptide (smap29) and its relationship to biological function ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-09-07 _Entry.Accession_date 2001-03-16 _Entry.Last_release_date 2002-09-23 _Entry.Original_release_date 2002-09-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 A. Waring . J. . 4643 2 M. Sawai . V. . 4643 3 P. McCray . B. . 4643 4 A. Robertson . D. . 4643 5 R. Lehrer . I. . 4643 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4643 coupling_constants 1 4643 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 203 4643 'coupling constants' 8 4643 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 1 . . 2002-09-23 2000-09-07 original author . 4643 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4643 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21930705 _Citation.DOI . _Citation.PubMed_ID 11856344 _Citation.Full_citation . _Citation.Title 'SMAP-29 has two LPS-binding sites and a central hinge' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 269 _Citation.Journal_issue 4 _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 1181 _Citation.Page_last 1189 _Citation.Year 2002 _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.Entry_ID _Citation_author.Citation_ID 1 B. Tack . F. . 4643 1 2 M. Sawai . V. . 4643 1 3 W. Kearny . R. . 4643 1 4 A. Robertson . D. . 4643 1 5 M. Sherman . A. . 4643 1 6 W. Wang . . . 4643 1 7 T. Hong . . . 4643 1 8 L. Boo . M. . 4643 1 9 H. Wu . . . 4643 1 10 A. Waring . J. . 4643 1 11 R. Lehrer . I. . 4643 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'random-ordered coil-loop' 4643 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SMAP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SMAP _Assembly.Entry_ID 4643 _Assembly.ID 1 _Assembly.Name 'MYELOID ANTIMICROBIAL PEPTIDE' _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 4643 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 'MYELOID ANTIMICROBIAL PEPTIDE' 1 $SMAP . . . native . . . . . 4643 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1FRY . . . . . . 4643 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'MYELOID ANTIMICROBIAL PEPTIDE' system 4643 1 'MYELOID ANTIMICROBIAL PEPTIDE' abbreviation 4643 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SMAP _Entity.Sf_category entity _Entity.Sf_framecode SMAP _Entity.Entry_ID 4643 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'MYELOID ANTIMICROBIAL PEPTIDE' _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 ; RGLRRLGRKIAHGVKKYGPT VLRIIRIAG ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . _Entity.DB_query_revised_last_date 2015-11-24 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 1 no PDB 1FRY . "The Solution Structure Of Sheep Myeloid Antimicrobial Peptide, Residues 1-29 (Smap29)" . . . . . 96.55 29 100.00 100.00 4.10e-08 . . . . 4643 1 2 no EMBL CAA63412 . "cathelin-related prepropeptide [Ovis aries]" . . . . . 100.00 160 100.00 100.00 2.46e-10 . . . . 4643 1 3 no EMBL CAA63413 . "cathelin-related prepropeptide [Ovis aries]" . . . . . 100.00 160 100.00 100.00 4.72e-10 . . . . 4643 1 4 no GB AAA85470 . "SMAP-29 [Ovis aries]" . . . . . 100.00 160 100.00 100.00 9.79e-10 . . . . 4643 1 5 no GB AAB49715 . "myeloid antimicrobial peptide precursor [Ovis aries]" . . . . . 100.00 160 100.00 100.00 9.79e-10 . . . . 4643 1 6 no REF NP_001009406 . "cathelin-related peptide SC5 precursor [Ovis aries]" . . . . . 100.00 160 100.00 100.00 4.72e-10 . . . . 4643 1 7 no SP P49928 . "RecName: Full=Cathelin-related peptide SC5; AltName: Full=Antibacterial peptide SMAP-29; AltName: Full=Myeloid antibacterial pe" . . . . . 100.00 160 100.00 100.00 2.46e-10 . . . . 4643 1 8 no SP P49929 . "RecName: Full=Cathelin-related peptide SC5; AltName: Full=Antibacterial peptide SMAP-29; AltName: Full=Myeloid antibacterial pe" . . . . . 100.00 160 100.00 100.00 4.72e-10 . . . . 4643 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MYELOID ANTIMICROBIAL PEPTIDE' common 4643 1 'MYELOID ANTIMICROBIAL PEPTIDE' abbreviation 4643 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 . 4643 1 2 . GLY . 4643 1 3 . LEU . 4643 1 4 . ARG . 4643 1 5 . ARG . 4643 1 6 . LEU . 4643 1 7 . GLY . 4643 1 8 . ARG . 4643 1 9 . LYS . 4643 1 10 . ILE . 4643 1 11 . ALA . 4643 1 12 . HIS . 4643 1 13 . GLY . 4643 1 14 . VAL . 4643 1 15 . LYS . 4643 1 16 . LYS . 4643 1 17 . TYR . 4643 1 18 . GLY . 4643 1 19 . PRO . 4643 1 20 . THR . 4643 1 21 . VAL . 4643 1 22 . LEU . 4643 1 23 . ARG . 4643 1 24 . ILE . 4643 1 25 . ILE . 4643 1 26 . ARG . 4643 1 27 . ILE . 4643 1 28 . ALA . 4643 1 29 . GLY . 4643 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 4643 1 . GLY 2 2 4643 1 . LEU 3 3 4643 1 . ARG 4 4 4643 1 . ARG 5 5 4643 1 . LEU 6 6 4643 1 . GLY 7 7 4643 1 . ARG 8 8 4643 1 . LYS 9 9 4643 1 . ILE 10 10 4643 1 . ALA 11 11 4643 1 . HIS 12 12 4643 1 . GLY 13 13 4643 1 . VAL 14 14 4643 1 . LYS 15 15 4643 1 . LYS 16 16 4643 1 . TYR 17 17 4643 1 . GLY 18 18 4643 1 . PRO 19 19 4643 1 . THR 20 20 4643 1 . VAL 21 21 4643 1 . LEU 22 22 4643 1 . ARG 23 23 4643 1 . ILE 24 24 4643 1 . ILE 25 25 4643 1 . ARG 26 26 4643 1 . ILE 27 27 4643 1 . ALA 28 28 4643 1 . GLY 29 29 4643 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 4643 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SMAP . 9940 organism . 'Ovis aries' sheep . . Eukaryota Metazoa Ovis aries . . . . . . . . . . . . . . . . . . . . . 4643 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 4643 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SMAP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4643 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4643 _Sample.ID 1 _Sample.Type 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 'MYELOID ANTIMICROBIAL PEPTIDE' . . . 1 $SMAP . . 1 . . mM . . . . 4643 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4643 1 3 H2O . . . . . . . 60 . . % . . . . 4643 1 4 trifluoroethanol [U-2H] . . . . . . 40 . . % . . . . 4643 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4643 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.94 . pH 4643 1 temperature 298 . K 4643 1 'ionic strength' 50 . mM 4643 1 pressure 1 . atm 4643 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4643 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 4643 1 stop_ save_ save_VNMR4.3b _Software.Sf_category software _Software.Sf_framecode VNMR4.3b _Software.Entry_ID 4643 _Software.ID 2 _Software.Name VNMR _Software.Version 4.3b _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 4643 2 stop_ save_ save_VNMR6.1b _Software.Sf_category software _Software.Sf_framecode VNMR6.1b _Software.Entry_ID 4643 _Software.ID 3 _Software.Name VNMR _Software.Version 6.1b _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4643 3 refinement 4643 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4643 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4643 _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 UNITY . 500 . . . 4643 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 4643 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4643 1 2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4643 1 3 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4643 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4643 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4643 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4643 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4643 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 2 2 GLY H H 1 7.55 . . 1 . . . . . . . . 4643 1 2 . 1 1 2 2 GLY HA2 H 1 3.62 . . 2 . . . . . . . . 4643 1 3 . 1 1 2 2 GLY HA3 H 1 3.72 . . 2 . . . . . . . . 4643 1 4 . 1 1 3 3 LEU H H 1 7.50 . . 1 . . . . . . . . 4643 1 5 . 1 1 3 3 LEU HA H 1 3.96 . . 1 . . . . . . . . 4643 1 6 . 1 1 3 3 LEU HB2 H 1 1.78 . . 1 . . . . . . . . 4643 1 7 . 1 1 3 3 LEU HB3 H 1 1.78 . . 1 . . . . . . . . 4643 1 8 . 1 1 3 3 LEU HG H 1 1.61 . . 1 . . . . . . . . 4643 1 9 . 1 1 3 3 LEU HD11 H 1 0.83 . . 2 . . . . . . . . 4643 1 10 . 1 1 3 3 LEU HD12 H 1 0.83 . . 2 . . . . . . . . 4643 1 11 . 1 1 3 3 LEU HD13 H 1 0.83 . . 2 . . . . . . . . 4643 1 12 . 1 1 3 3 LEU HD21 H 1 0.71 . . 2 . . . . . . . . 4643 1 13 . 1 1 3 3 LEU HD22 H 1 0.71 . . 2 . . . . . . . . 4643 1 14 . 1 1 3 3 LEU HD23 H 1 0.71 . . 2 . . . . . . . . 4643 1 15 . 1 1 4 4 ARG H H 1 7.88 . . 1 . . . . . . . . 4643 1 16 . 1 1 4 4 ARG HA H 1 4.00 . . 1 . . . . . . . . 4643 1 17 . 1 1 4 4 ARG HB2 H 1 1.84 . . 1 . . . . . . . . 4643 1 18 . 1 1 4 4 ARG HB3 H 1 1.84 . . 1 . . . . . . . . 4643 1 19 . 1 1 4 4 ARG HD2 H 1 3.10 . . 1 . . . . . . . . 4643 1 20 . 1 1 4 4 ARG HD3 H 1 3.10 . . 1 . . . . . . . . 4643 1 21 . 1 1 5 5 ARG H H 1 8.59 . . 1 . . . . . . . . 4643 1 22 . 1 1 5 5 ARG HA H 1 4.03 . . 1 . . . . . . . . 4643 1 23 . 1 1 6 6 LEU H H 1 7.86 . . 1 . . . . . . . . 4643 1 24 . 1 1 6 6 LEU HA H 1 4.09 . . 1 . . . . . . . . 4643 1 25 . 1 1 6 6 LEU HB2 H 1 1.72 . . 1 . . . . . . . . 4643 1 26 . 1 1 6 6 LEU HB3 H 1 1.72 . . 1 . . . . . . . . 4643 1 27 . 1 1 6 6 LEU HG H 1 1.55 . . 1 . . . . . . . . 4643 1 28 . 1 1 6 6 LEU HD11 H 1 0.84 . . 2 . . . . . . . . 4643 1 29 . 1 1 6 6 LEU HD12 H 1 0.84 . . 2 . . . . . . . . 4643 1 30 . 1 1 6 6 LEU HD13 H 1 0.84 . . 2 . . . . . . . . 4643 1 31 . 1 1 6 6 LEU HD21 H 1 0.80 . . 2 . . . . . . . . 4643 1 32 . 1 1 6 6 LEU HD22 H 1 0.80 . . 2 . . . . . . . . 4643 1 33 . 1 1 6 6 LEU HD23 H 1 0.80 . . 2 . . . . . . . . 4643 1 34 . 1 1 7 7 GLY H H 1 8.23 . . 1 . . . . . . . . 4643 1 35 . 1 1 7 7 GLY HA2 H 1 3.67 . . 2 . . . . . . . . 4643 1 36 . 1 1 7 7 GLY HA3 H 1 3.79 . . 2 . . . . . . . . 4643 1 37 . 1 1 8 8 ARG H H 1 8.25 . . 1 . . . . . . . . 4643 1 38 . 1 1 8 8 ARG HA H 1 3.85 . . 1 . . . . . . . . 4643 1 39 . 1 1 9 9 LYS H H 1 7.82 . . 1 . . . . . . . . 4643 1 40 . 1 1 9 9 LYS HA H 1 4.04 . . 1 . . . . . . . . 4643 1 41 . 1 1 9 9 LYS HB2 H 1 1.95 . . 1 . . . . . . . . 4643 1 42 . 1 1 9 9 LYS HB3 H 1 1.95 . . 1 . . . . . . . . 4643 1 43 . 1 1 9 9 LYS HG2 H 1 1.38 . . 1 . . . . . . . . 4643 1 44 . 1 1 9 9 LYS HG3 H 1 1.38 . . 1 . . . . . . . . 4643 1 45 . 1 1 9 9 LYS HD2 H 1 1.61 . . 1 . . . . . . . . 4643 1 46 . 1 1 9 9 LYS HD3 H 1 1.61 . . 1 . . . . . . . . 4643 1 47 . 1 1 9 9 LYS HE2 H 1 2.88 . . 1 . . . . . . . . 4643 1 48 . 1 1 9 9 LYS HE3 H 1 2.88 . . 1 . . . . . . . . 4643 1 49 . 1 1 10 10 ILE H H 1 8.30 . . 1 . . . . . . . . 4643 1 50 . 1 1 10 10 ILE HA H 1 3.65 . . 1 . . . . . . . . 4643 1 51 . 1 1 10 10 ILE HB H 1 1.83 . . 1 . . . . . . . . 4643 1 52 . 1 1 10 10 ILE HG21 H 1 0.76 . . 1 . . . . . . . . 4643 1 53 . 1 1 10 10 ILE HG22 H 1 0.76 . . 1 . . . . . . . . 4643 1 54 . 1 1 10 10 ILE HG23 H 1 0.76 . . 1 . . . . . . . . 4643 1 55 . 1 1 10 10 ILE HG12 H 1 1.00 . . 2 . . . . . . . . 4643 1 56 . 1 1 10 10 ILE HG13 H 1 1.66 . . 2 . . . . . . . . 4643 1 57 . 1 1 10 10 ILE HD11 H 1 0.71 . . 1 . . . . . . . . 4643 1 58 . 1 1 10 10 ILE HD12 H 1 0.71 . . 1 . . . . . . . . 4643 1 59 . 1 1 10 10 ILE HD13 H 1 0.71 . . 1 . . . . . . . . 4643 1 60 . 1 1 11 11 ALA H H 1 8.15 . . 1 . . . . . . . . 4643 1 61 . 1 1 11 11 ALA HA H 1 3.92 . . 1 . . . . . . . . 4643 1 62 . 1 1 11 11 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 4643 1 63 . 1 1 11 11 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 4643 1 64 . 1 1 11 11 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 4643 1 65 . 1 1 12 12 HIS H H 1 8.07 . . 1 . . . . . . . . 4643 1 66 . 1 1 12 12 HIS HA H 1 4.20 . . 1 . . . . . . . . 4643 1 67 . 1 1 12 12 HIS HB2 H 1 3.23 . . 1 . . . . . . . . 4643 1 68 . 1 1 12 12 HIS HB3 H 1 3.23 . . 1 . . . . . . . . 4643 1 69 . 1 1 12 12 HIS HD2 H 1 8.02 . . 1 . . . . . . . . 4643 1 70 . 1 1 12 12 HIS HE1 H 1 7.04 . . 1 . . . . . . . . 4643 1 71 . 1 1 13 13 GLY H H 1 8.24 . . 1 . . . . . . . . 4643 1 72 . 1 1 13 13 GLY HA2 H 1 3.96 . . 2 . . . . . . . . 4643 1 73 . 1 1 13 13 GLY HA3 H 1 4.38 . . 2 . . . . . . . . 4643 1 74 . 1 1 14 14 VAL H H 1 8.63 . . 1 . . . . . . . . 4643 1 75 . 1 1 14 14 VAL HA H 1 3.68 . . 1 . . . . . . . . 4643 1 76 . 1 1 14 14 VAL HB H 1 2.04 . . 1 . . . . . . . . 4643 1 77 . 1 1 14 14 VAL HG11 H 1 0.92 . . 2 . . . . . . . . 4643 1 78 . 1 1 14 14 VAL HG12 H 1 0.92 . . 2 . . . . . . . . 4643 1 79 . 1 1 14 14 VAL HG13 H 1 0.92 . . 2 . . . . . . . . 4643 1 80 . 1 1 14 14 VAL HG21 H 1 0.76 . . 2 . . . . . . . . 4643 1 81 . 1 1 14 14 VAL HG22 H 1 0.76 . . 2 . . . . . . . . 4643 1 82 . 1 1 14 14 VAL HG23 H 1 0.76 . . 2 . . . . . . . . 4643 1 83 . 1 1 15 15 LYS H H 1 7.84 . . 1 . . . . . . . . 4643 1 84 . 1 1 15 15 LYS HA H 1 3.87 . . 1 . . . . . . . . 4643 1 85 . 1 1 15 15 LYS HB2 H 1 1.80 . . 1 . . . . . . . . 4643 1 86 . 1 1 15 15 LYS HB3 H 1 1.80 . . 1 . . . . . . . . 4643 1 87 . 1 1 15 15 LYS HG2 H 1 1.30 . . 2 . . . . . . . . 4643 1 88 . 1 1 15 15 LYS HG3 H 1 1.45 . . 2 . . . . . . . . 4643 1 89 . 1 1 15 15 LYS HD2 H 1 1.59 . . 1 . . . . . . . . 4643 1 90 . 1 1 15 15 LYS HD3 H 1 1.59 . . 1 . . . . . . . . 4643 1 91 . 1 1 15 15 LYS HE2 H 1 2.85 . . 1 . . . . . . . . 4643 1 92 . 1 1 15 15 LYS HE3 H 1 2.85 . . 1 . . . . . . . . 4643 1 93 . 1 1 16 16 LYS H H 1 7.61 . . 1 . . . . . . . . 4643 1 94 . 1 1 16 16 LYS HA H 1 3.86 . . 1 . . . . . . . . 4643 1 95 . 1 1 16 16 LYS HB2 H 1 1.26 . . 2 . . . . . . . . 4643 1 96 . 1 1 16 16 LYS HB3 H 1 1.12 . . 2 . . . . . . . . 4643 1 97 . 1 1 16 16 LYS HG2 H 1 0.86 . . 2 . . . . . . . . 4643 1 98 . 1 1 16 16 LYS HG3 H 1 0.44 . . 2 . . . . . . . . 4643 1 99 . 1 1 16 16 LYS HD2 H 1 1.34 . . 1 . . . . . . . . 4643 1 100 . 1 1 16 16 LYS HD3 H 1 1.34 . . 1 . . . . . . . . 4643 1 101 . 1 1 16 16 LYS HE2 H 1 2.70 . . 1 . . . . . . . . 4643 1 102 . 1 1 16 16 LYS HE3 H 1 2.70 . . 1 . . . . . . . . 4643 1 103 . 1 1 17 17 TYR H H 1 8.47 . . 1 . . . . . . . . 4643 1 104 . 1 1 17 17 TYR HA H 1 4.66 . . 1 . . . . . . . . 4643 1 105 . 1 1 17 17 TYR HB2 H 1 3.15 . . 2 . . . . . . . . 4643 1 106 . 1 1 17 17 TYR HB3 H 1 2.75 . . 2 . . . . . . . . 4643 1 107 . 1 1 17 17 TYR HD1 H 1 7.13 . . 1 . . . . . . . . 4643 1 108 . 1 1 17 17 TYR HD2 H 1 7.13 . . 1 . . . . . . . . 4643 1 109 . 1 1 17 17 TYR HE1 H 1 6.75 . . 1 . . . . . . . . 4643 1 110 . 1 1 17 17 TYR HE2 H 1 6.75 . . 1 . . . . . . . . 4643 1 111 . 1 1 18 18 GLY H H 1 8.24 . . 1 . . . . . . . . 4643 1 112 . 1 1 18 18 GLY HA2 H 1 3.92 . . 2 . . . . . . . . 4643 1 113 . 1 1 18 18 GLY HA3 H 1 4.36 . . 2 . . . . . . . . 4643 1 114 . 1 1 19 19 PRO HA H 1 4.19 . . 1 . . . . . . . . 4643 1 115 . 1 1 19 19 PRO HB2 H 1 2.21 . . 1 . . . . . . . . 4643 1 116 . 1 1 19 19 PRO HB3 H 1 2.21 . . 1 . . . . . . . . 4643 1 117 . 1 1 19 19 PRO HG2 H 1 1.92 . . 2 . . . . . . . . 4643 1 118 . 1 1 19 19 PRO HG3 H 1 1.98 . . 2 . . . . . . . . 4643 1 119 . 1 1 19 19 PRO HD2 H 1 3.72 . . 2 . . . . . . . . 4643 1 120 . 1 1 19 19 PRO HD3 H 1 3.55 . . 2 . . . . . . . . 4643 1 121 . 1 1 20 20 THR H H 1 7.96 . . 1 . . . . . . . . 4643 1 122 . 1 1 20 20 THR HA H 1 3.87 . . 1 . . . . . . . . 4643 1 123 . 1 1 20 20 THR HB H 1 4.09 . . 1 . . . . . . . . 4643 1 124 . 1 1 20 20 THR HG21 H 1 1.17 . . 1 . . . . . . . . 4643 1 125 . 1 1 20 20 THR HG22 H 1 1.17 . . 1 . . . . . . . . 4643 1 126 . 1 1 20 20 THR HG23 H 1 1.17 . . 1 . . . . . . . . 4643 1 127 . 1 1 21 21 VAL H H 1 7.66 . . 1 . . . . . . . . 4643 1 128 . 1 1 21 21 VAL HA H 1 3.68 . . 1 . . . . . . . . 4643 1 129 . 1 1 21 21 VAL HB H 1 2.01 . . 1 . . . . . . . . 4643 1 130 . 1 1 21 21 VAL HG11 H 1 0.93 . . 2 . . . . . . . . 4643 1 131 . 1 1 21 21 VAL HG12 H 1 0.93 . . 2 . . . . . . . . 4643 1 132 . 1 1 21 21 VAL HG13 H 1 0.93 . . 2 . . . . . . . . 4643 1 133 . 1 1 21 21 VAL HG21 H 1 0.84 . . 2 . . . . . . . . 4643 1 134 . 1 1 21 21 VAL HG22 H 1 0.84 . . 2 . . . . . . . . 4643 1 135 . 1 1 21 21 VAL HG23 H 1 0.84 . . 2 . . . . . . . . 4643 1 136 . 1 1 22 22 LEU H H 1 8.18 . . 1 . . . . . . . . 4643 1 137 . 1 1 22 22 LEU HA H 1 4.20 . . 1 . . . . . . . . 4643 1 138 . 1 1 22 22 LEU HB2 H 1 1.63 . . 1 . . . . . . . . 4643 1 139 . 1 1 22 22 LEU HB3 H 1 1.63 . . 1 . . . . . . . . 4643 1 140 . 1 1 22 22 LEU HG H 1 1.56 . . 1 . . . . . . . . 4643 1 141 . 1 1 22 22 LEU HD11 H 1 0.83 . . 2 . . . . . . . . 4643 1 142 . 1 1 22 22 LEU HD12 H 1 0.83 . . 2 . . . . . . . . 4643 1 143 . 1 1 22 22 LEU HD13 H 1 0.83 . . 2 . . . . . . . . 4643 1 144 . 1 1 22 22 LEU HD21 H 1 0.79 . . 2 . . . . . . . . 4643 1 145 . 1 1 22 22 LEU HD22 H 1 0.79 . . 2 . . . . . . . . 4643 1 146 . 1 1 22 22 LEU HD23 H 1 0.79 . . 2 . . . . . . . . 4643 1 147 . 1 1 23 23 ARG H H 1 7.45 . . 1 . . . . . . . . 4643 1 148 . 1 1 23 23 ARG HA H 1 4.00 . . 1 . . . . . . . . 4643 1 149 . 1 1 23 23 ARG HB2 H 1 1.86 . . 1 . . . . . . . . 4643 1 150 . 1 1 23 23 ARG HB3 H 1 1.86 . . 1 . . . . . . . . 4643 1 151 . 1 1 23 23 ARG HG2 H 1 1.67 . . 2 . . . . . . . . 4643 1 152 . 1 1 23 23 ARG HG3 H 1 1.57 . . 2 . . . . . . . . 4643 1 153 . 1 1 23 23 ARG HD2 H 1 3.08 . . 1 . . . . . . . . 4643 1 154 . 1 1 23 23 ARG HD3 H 1 3.08 . . 1 . . . . . . . . 4643 1 155 . 1 1 24 24 ILE H H 1 7.70 . . 1 . . . . . . . . 4643 1 156 . 1 1 24 24 ILE HA H 1 3.79 . . 1 . . . . . . . . 4643 1 157 . 1 1 24 24 ILE HB H 1 1.84 . . 1 . . . . . . . . 4643 1 158 . 1 1 24 24 ILE HG21 H 1 0.83 . . 1 . . . . . . . . 4643 1 159 . 1 1 24 24 ILE HG22 H 1 0.83 . . 1 . . . . . . . . 4643 1 160 . 1 1 24 24 ILE HG23 H 1 0.83 . . 1 . . . . . . . . 4643 1 161 . 1 1 24 24 ILE HG12 H 1 1.18 . . 2 . . . . . . . . 4643 1 162 . 1 1 24 24 ILE HG13 H 1 1.48 . . 2 . . . . . . . . 4643 1 163 . 1 1 24 24 ILE HD11 H 1 0.65 . . 1 . . . . . . . . 4643 1 164 . 1 1 24 24 ILE HD12 H 1 0.65 . . 1 . . . . . . . . 4643 1 165 . 1 1 24 24 ILE HD13 H 1 0.65 . . 1 . . . . . . . . 4643 1 166 . 1 1 25 25 ILE H H 1 7.48 . . 1 . . . . . . . . 4643 1 167 . 1 1 25 25 ILE HA H 1 3.79 . . 1 . . . . . . . . 4643 1 168 . 1 1 25 25 ILE HB H 1 1.87 . . 1 . . . . . . . . 4643 1 169 . 1 1 25 25 ILE HG21 H 1 0.77 . . 1 . . . . . . . . 4643 1 170 . 1 1 25 25 ILE HG22 H 1 0.77 . . 1 . . . . . . . . 4643 1 171 . 1 1 25 25 ILE HG23 H 1 0.77 . . 1 . . . . . . . . 4643 1 172 . 1 1 25 25 ILE HG12 H 1 1.09 . . 2 . . . . . . . . 4643 1 173 . 1 1 25 25 ILE HG13 H 1 1.44 . . 2 . . . . . . . . 4643 1 174 . 1 1 25 25 ILE HD11 H 1 0.66 . . 1 . . . . . . . . 4643 1 175 . 1 1 25 25 ILE HD12 H 1 0.66 . . 1 . . . . . . . . 4643 1 176 . 1 1 25 25 ILE HD13 H 1 0.66 . . 1 . . . . . . . . 4643 1 177 . 1 1 26 26 ARG H H 1 7.59 . . 1 . . . . . . . . 4643 1 178 . 1 1 26 26 ARG HA H 1 4.13 . . 1 . . . . . . . . 4643 1 179 . 1 1 26 26 ARG HB2 H 1 1.82 . . 1 . . . . . . . . 4643 1 180 . 1 1 26 26 ARG HB3 H 1 1.82 . . 1 . . . . . . . . 4643 1 181 . 1 1 26 26 ARG HG2 H 1 1.60 . . 2 . . . . . . . . 4643 1 182 . 1 1 26 26 ARG HG3 H 1 1.55 . . 2 . . . . . . . . 4643 1 183 . 1 1 26 26 ARG HD2 H 1 3.09 . . 1 . . . . . . . . 4643 1 184 . 1 1 26 26 ARG HD3 H 1 3.09 . . 1 . . . . . . . . 4643 1 185 . 1 1 27 27 ILE H H 1 7.67 . . 1 . . . . . . . . 4643 1 186 . 1 1 27 27 ILE HA H 1 3.99 . . 1 . . . . . . . . 4643 1 187 . 1 1 27 27 ILE HB H 1 1.83 . . 1 . . . . . . . . 4643 1 188 . 1 1 27 27 ILE HG21 H 1 0.81 . . 1 . . . . . . . . 4643 1 189 . 1 1 27 27 ILE HG22 H 1 0.81 . . 1 . . . . . . . . 4643 1 190 . 1 1 27 27 ILE HG23 H 1 0.81 . . 1 . . . . . . . . 4643 1 191 . 1 1 27 27 ILE HG12 H 1 1.11 . . 1 . . . . . . . . 4643 1 192 . 1 1 27 27 ILE HG13 H 1 1.11 . . 1 . . . . . . . . 4643 1 193 . 1 1 27 27 ILE HD11 H 1 0.75 . . 1 . . . . . . . . 4643 1 194 . 1 1 27 27 ILE HD12 H 1 0.75 . . 1 . . . . . . . . 4643 1 195 . 1 1 27 27 ILE HD13 H 1 0.75 . . 1 . . . . . . . . 4643 1 196 . 1 1 28 28 ALA H H 1 7.96 . . 1 . . . . . . . . 4643 1 197 . 1 1 28 28 ALA HA H 1 4.29 . . 1 . . . . . . . . 4643 1 198 . 1 1 28 28 ALA HB1 H 1 1.29 . . 1 . . . . . . . . 4643 1 199 . 1 1 28 28 ALA HB2 H 1 1.29 . . 1 . . . . . . . . 4643 1 200 . 1 1 28 28 ALA HB3 H 1 1.29 . . 1 . . . . . . . . 4643 1 201 . 1 1 29 29 GLY H H 1 7.55 . . 1 . . . . . . . . 4643 1 202 . 1 1 29 29 GLY HA2 H 1 3.65 . . 2 . . . . . . . . 4643 1 203 . 1 1 29 29 GLY HA3 H 1 3.69 . . 2 . . . . . . . . 4643 1 stop_ save_ ######################## # Coupling constants # ######################## save_JHNHA _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode JHNHA _Coupling_constant_list.Entry_ID 4643 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4643 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 6 6 LEU H . . . . 1 1 6 6 LEU HA . . . 5.6 . . 1.0 . . . . . . . . . . . 4643 1 2 3JHNHA . 1 1 8 8 ARG H . . . . 1 1 8 8 ARG HA . . . 9.1 . . 1.0 . . . . . . . . . . . 4643 1 3 3JHNHA . 1 1 9 9 LYS H . . . . 1 1 9 9 LYS HA . . . 9.2 . . 1.0 . . . . . . . . . . . 4643 1 4 3JHNHA . 1 1 10 10 ILE H . . . . 1 1 10 10 ILE HA . . . 8.5 . . 1.0 . . . . . . . . . . . 4643 1 5 3JHNHA . 1 1 11 11 ALA H . . . . 1 1 11 11 ALA HA . . . 5.8 . . 1.0 . . . . . . . . . . . 4643 1 6 3JHNHA . 1 1 12 12 HIS H . . . . 1 1 12 12 HIS HA . . . 3.4 . . 1.0 . . . . . . . . . . . 4643 1 7 3JHNHA . 1 1 15 15 LYS H . . . . 1 1 15 15 LYS HA . . . 8.4 . . 1.0 . . . . . . . . . . . 4643 1 8 3JHNHA . 1 1 16 16 LYS H . . . . 1 1 16 16 LYS HA . . . 8.3 . . 1.0 . . . . . . . . . . . 4643 1 stop_ save_