data_25555 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25555 _Entry.Title ; Structure of PvHCt, an antimicrobial peptide from shrimp litopenaeus vannamei ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-27 _Entry.Accession_date 2015-04-03 _Entry.Last_release_date 2015-05-26 _Entry.Original_release_date 2015-05-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Vanessa Petit . W. . 25555 2 Jean-Luc Rolland . . . 25555 3 Alain Blond . . . 25555 4 Chakib Djediat . . . 25555 5 Jean Peduzzi . . . 25555 6 Christophe Goulard . . . 25555 7 Evelyne Bachere . . . 25555 8 Joelle Dupont . . . 25555 9 Delphine Destoumieux-Garzon . . . 25555 10 Sylvie Rebuffat . . . 25555 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25555 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIFUNGAL ACTIVITY' . 25555 'ANTIMICROBIAL PEPTIDE' . 25555 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25555 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 160 25555 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 . . 2015-05-26 . original BMRB . 25555 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N1C 'BMRB Entry Tracking System' 25555 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25555 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; THE HEMOCYANIN-DERIVED PVHCT IS AN ALPHA-HELICAL ANTIFUNGAL PEPTIDE THAT SPECIFICALLY PERMEABILIZES FUNGAL MEMBRANES ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Vanessa Petit . W. . 25555 1 2 Jean-Luc Rolland . . . 25555 1 3 Alain Blond . . . 25555 1 4 Chakib Djediat . . . 25555 1 5 Jean Peduzzi . . . 25555 1 6 Christophe Goulard . . . 25555 1 7 Evelyne Bachere . . . 25555 1 8 Joelle Dupont . . . 25555 1 9 Delphine Destoumieux-Garzon . . . 25555 1 10 Sylvie Rebuffat . . . 25555 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25555 _Assembly.ID 1 _Assembly.Name PvHCt _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25555 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25555 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FEDLPNFGHIQVKVFNHGEH IHH ; _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 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'C-TERMINAL REGION OF HEMOCYANIN' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2758.086 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 BMRB 25631 . entity_1 . . . . . 100.00 25 100.00 100.00 3.53e-06 . . . . 25555 1 2 no PDB 2N1C . "Structure Of Pvhct, An Antimicrobial Peptide From Shrimp Litopenaeus Vannamei" . . . . . 100.00 23 100.00 100.00 3.53e-06 . . . . 25555 1 3 no PDB 2N30 . "Structure Of Ace-pvhct-nh2" . . . . . 100.00 25 100.00 100.00 3.53e-06 . . . . 25555 1 4 no GB ABR14693 . "hemocyanin subunit L [Marsupenaeus japonicus]" . . . . . 100.00 678 100.00 100.00 8.95e-06 . . . . 25555 1 5 no GB AHY86471 . "hemocyanin subunit L1, partial [Litopenaeus vannamei]" . . . . . 100.00 677 100.00 100.00 1.04e-05 . . . . 25555 1 6 no GB AHY86472 . "hemocyanin subunit L2, partial [Litopenaeus vannamei]" . . . . . 100.00 676 100.00 100.00 9.56e-06 . . . . 25555 1 7 no GB AHY86474 . "hemocyanin subunit L4, partial [Litopenaeus vannamei]" . . . . . 100.00 169 100.00 100.00 1.55e-06 . . . . 25555 1 8 no GB AHY86475 . "hemocyanin subunit L1, partial [Litopenaeus vannamei]" . . . . . 100.00 677 100.00 100.00 1.03e-05 . . . . 25555 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 1 PHE . 25555 1 2 2 GLU . 25555 1 3 3 ASP . 25555 1 4 4 LEU . 25555 1 5 5 PRO . 25555 1 6 6 ASN . 25555 1 7 7 PHE . 25555 1 8 8 GLY . 25555 1 9 9 HIS . 25555 1 10 10 ILE . 25555 1 11 11 GLN . 25555 1 12 12 VAL . 25555 1 13 13 LYS . 25555 1 14 14 VAL . 25555 1 15 15 PHE . 25555 1 16 16 ASN . 25555 1 17 17 HIS . 25555 1 18 18 GLY . 25555 1 19 19 GLU . 25555 1 20 20 HIS . 25555 1 21 21 ILE . 25555 1 22 22 HIS . 25555 1 23 23 HIS . 25555 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PHE 1 1 25555 1 . GLU 2 2 25555 1 . ASP 3 3 25555 1 . LEU 4 4 25555 1 . PRO 5 5 25555 1 . ASN 6 6 25555 1 . PHE 7 7 25555 1 . GLY 8 8 25555 1 . HIS 9 9 25555 1 . ILE 10 10 25555 1 . GLN 11 11 25555 1 . VAL 12 12 25555 1 . LYS 13 13 25555 1 . VAL 14 14 25555 1 . PHE 15 15 25555 1 . ASN 16 16 25555 1 . HIS 17 17 25555 1 . GLY 18 18 25555 1 . GLU 19 19 25555 1 . HIS 20 20 25555 1 . ILE 21 21 25555 1 . HIS 22 22 25555 1 . HIS 23 23 25555 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 25555 _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 $entity . 6689 organism . 'Litopenaeus vannamei' 'white shrimp' . . Eukaryota Metazoa Litopenaeus vannamei . . . . . . . . . . . . . 25555 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 25555 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . 25555 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25555 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . . . . protein 3.5 . . mM . . . . 25555 1 2 DPC '[U-99% 2H]' . . . . . . 350 . . mM . . . . 25555 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25555 1 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 25555 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 25555 _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 3.5 . pH 25555 1 pressure 1 . atm 25555 1 temperature 313 . K 25555 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 25555 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25555 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25555 1 processing 25555 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25555 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25555 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25555 2 processing 25555 2 stop_ save_ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 25555 _Software.ID 3 _Software.Name AURELIA _Software.Version 3.8 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUKER . . 25555 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25555 3 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 25555 _Software.ID 4 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 25555 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25555 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25555 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 25555 _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 spectometer_1 Bruker Avance . 400 . . . 25555 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 25555 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25555 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25555 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25555 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25555 _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 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 25555 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 25555 _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 0.0025 _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 COSY' 1 $sample_1 isotropic 25555 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 25555 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25555 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 1 $xwinnmr . . 25555 1 2 $TOPSPIN . . 25555 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PHE HA H 1 4.269 0.0025 . 1 . . . A 1 PHE HA . 25555 1 2 . 1 1 1 1 PHE HB2 H 1 3.208 0.0025 . 2 . . . A 1 PHE HB2 . 25555 1 3 . 1 1 1 1 PHE HB3 H 1 3.208 0.0025 . 2 . . . A 1 PHE HB3 . 25555 1 4 . 1 1 1 1 PHE HD1 H 1 7.353 0.0025 . 3 . . . A 1 PHE HD1 . 25555 1 5 . 1 1 1 1 PHE HD2 H 1 7.353 0.0025 . 3 . . . A 1 PHE HD2 . 25555 1 6 . 1 1 2 2 GLU H H 1 8.711 0.0025 . 1 . . . A 2 GLU H . 25555 1 7 . 1 1 2 2 GLU HA H 1 4.244 0.0025 . 1 . . . A 2 GLU HA . 25555 1 8 . 1 1 2 2 GLU HB2 H 1 2.016 0.0025 . 2 . . . A 2 GLU HB2 . 25555 1 9 . 1 1 2 2 GLU HB3 H 1 1.858 0.0025 . 2 . . . A 2 GLU HB3 . 25555 1 10 . 1 1 2 2 GLU HG2 H 1 2.253 0.0025 . 2 . . . A 2 GLU HG2 . 25555 1 11 . 1 1 2 2 GLU HG3 H 1 2.253 0.0025 . 2 . . . A 2 GLU HG3 . 25555 1 12 . 1 1 3 3 ASP H H 1 8.117 0.0025 . 1 . . . A 3 ASP H . 25555 1 13 . 1 1 3 3 ASP HA H 1 4.572 0.0025 . 1 . . . A 3 ASP HA . 25555 1 14 . 1 1 3 3 ASP HB2 H 1 2.850 0.0025 . 2 . . . A 3 ASP HB2 . 25555 1 15 . 1 1 3 3 ASP HB3 H 1 2.692 0.0025 . 2 . . . A 3 ASP HB3 . 25555 1 16 . 1 1 4 4 LEU H H 1 7.909 0.0025 . 1 . . . A 4 LEU H . 25555 1 17 . 1 1 4 4 LEU HA H 1 4.536 0.0025 . 1 . . . A 4 LEU HA . 25555 1 18 . 1 1 4 4 LEU HB2 H 1 1.654 0.0025 . 2 . . . A 4 LEU HB2 . 25555 1 19 . 1 1 4 4 LEU HB3 H 1 1.540 0.0025 . 2 . . . A 4 LEU HB3 . 25555 1 20 . 1 1 4 4 LEU HG H 1 1.757 0.0025 . 1 . . . A 4 LEU HG . 25555 1 21 . 1 1 4 4 LEU HD11 H 1 0.960 0.0025 . 2 . . . A 4 LEU MD1 . 25555 1 22 . 1 1 4 4 LEU HD12 H 1 0.960 0.0025 . 2 . . . A 4 LEU MD1 . 25555 1 23 . 1 1 4 4 LEU HD13 H 1 0.960 0.0025 . 2 . . . A 4 LEU MD1 . 25555 1 24 . 1 1 4 4 LEU HD21 H 1 0.926 0.0025 . 2 . . . A 4 LEU MD2 . 25555 1 25 . 1 1 4 4 LEU HD22 H 1 0.926 0.0025 . 2 . . . A 4 LEU MD2 . 25555 1 26 . 1 1 4 4 LEU HD23 H 1 0.926 0.0025 . 2 . . . A 4 LEU MD2 . 25555 1 27 . 1 1 5 5 PRO HA H 1 4.366 0.0025 . 1 . . . A 5 PRO HA . 25555 1 28 . 1 1 5 5 PRO HB2 H 1 2.162 0.0025 . 2 . . . A 5 PRO HB2 . 25555 1 29 . 1 1 5 5 PRO HB3 H 1 1.527 0.0025 . 2 . . . A 5 PRO HB3 . 25555 1 30 . 1 1 5 5 PRO HG2 H 1 1.884 0.0025 . 2 . . . A 5 PRO HG2 . 25555 1 31 . 1 1 5 5 PRO HG3 H 1 1.761 0.0025 . 2 . . . A 5 PRO HG3 . 25555 1 32 . 1 1 5 5 PRO HD2 H 1 3.772 0.0025 . 2 . . . A 5 PRO HD2 . 25555 1 33 . 1 1 5 5 PRO HD3 H 1 3.451 0.0025 . 2 . . . A 5 PRO HD3 . 25555 1 34 . 1 1 6 6 ASN H H 1 8.297 0.0025 . 1 . . . A 6 ASN H . 25555 1 35 . 1 1 6 6 ASN HA H 1 4.603 0.0025 . 1 . . . A 6 ASN HA . 25555 1 36 . 1 1 6 6 ASN HB2 H 1 2.718 0.0025 . 2 . . . A 6 ASN HB2 . 25555 1 37 . 1 1 6 6 ASN HB3 H 1 2.718 0.0025 . 2 . . . A 6 ASN HB3 . 25555 1 38 . 1 1 6 6 ASN HD21 H 1 7.636 0.0025 . 2 . . . A 6 ASN HD21 . 25555 1 39 . 1 1 6 6 ASN HD22 H 1 6.825 0.0025 . 2 . . . A 6 ASN HD22 . 25555 1 40 . 1 1 7 7 PHE H H 1 8.387 0.0025 . 1 . . . A 7 PHE H . 25555 1 41 . 1 1 7 7 PHE HA H 1 4.402 0.0025 . 1 . . . A 7 PHE HA . 25555 1 42 . 1 1 7 7 PHE HB2 H 1 3.182 0.0025 . 2 . . . A 7 PHE HB2 . 25555 1 43 . 1 1 7 7 PHE HB3 H 1 3.047 0.0025 . 2 . . . A 7 PHE HB3 . 25555 1 44 . 1 1 7 7 PHE HD1 H 1 7.337 0.0025 . 3 . . . A 7 PHE HD1 . 25555 1 45 . 1 1 7 7 PHE HD2 H 1 7.337 0.0025 . 3 . . . A 7 PHE HD2 . 25555 1 46 . 1 1 8 8 GLY H H 1 8.449 0.0025 . 1 . . . A 8 GLY H . 25555 1 47 . 1 1 8 8 GLY HA2 H 1 3.860 0.0025 . 2 . . . A 8 GLY HA2 . 25555 1 48 . 1 1 8 8 GLY HA3 H 1 3.860 0.0025 . 2 . . . A 8 GLY HA3 . 25555 1 49 . 1 1 9 9 HIS H H 1 8.221 0.0025 . 1 . . . A 9 HIS H . 25555 1 50 . 1 1 9 9 HIS HA H 1 4.673 0.0025 . 1 . . . A 9 HIS HA . 25555 1 51 . 1 1 9 9 HIS HB2 H 1 3.327 0.0025 . 2 . . . A 9 HIS HB2 . 25555 1 52 . 1 1 9 9 HIS HB3 H 1 3.197 0.0025 . 2 . . . A 9 HIS HB3 . 25555 1 53 . 1 1 9 9 HIS HD2 H 1 7.241 0.0025 . 1 . . . A 9 HIS HD2 . 25555 1 54 . 1 1 9 9 HIS HE1 H 1 8.562 0.0025 . 1 . . . A 9 HIS HE1 . 25555 1 55 . 1 1 10 10 ILE H H 1 7.866 0.0025 . 1 . . . A 10 ILE H . 25555 1 56 . 1 1 10 10 ILE HA H 1 3.998 0.0025 . 1 . . . A 10 ILE HA . 25555 1 57 . 1 1 10 10 ILE HB H 1 1.927 0.0025 . 1 . . . A 10 ILE HB . 25555 1 58 . 1 1 10 10 ILE HG12 H 1 1.551 0.0025 . 2 . . . A 10 ILE HG12 . 25555 1 59 . 1 1 10 10 ILE HG13 H 1 1.169 0.0025 . 2 . . . A 10 ILE HG13 . 25555 1 60 . 1 1 10 10 ILE HG21 H 1 0.885 0.0025 . 1 . . . A 10 ILE MG . 25555 1 61 . 1 1 10 10 ILE HG22 H 1 0.885 0.0025 . 1 . . . A 10 ILE MG . 25555 1 62 . 1 1 10 10 ILE HG23 H 1 0.885 0.0025 . 1 . . . A 10 ILE MG . 25555 1 63 . 1 1 10 10 ILE HD11 H 1 0.825 0.0025 . 1 . . . A 10 ILE MD . 25555 1 64 . 1 1 10 10 ILE HD12 H 1 0.825 0.0025 . 1 . . . A 10 ILE MD . 25555 1 65 . 1 1 10 10 ILE HD13 H 1 0.825 0.0025 . 1 . . . A 10 ILE MD . 25555 1 66 . 1 1 11 11 GLN H H 1 8.459 0.0025 . 1 . . . A 11 GLN H . 25555 1 67 . 1 1 11 11 GLN HA H 1 4.216 0.0025 . 1 . . . A 11 GLN HA . 25555 1 68 . 1 1 11 11 GLN HB2 H 1 2.075 0.0025 . 2 . . . A 11 GLN HB2 . 25555 1 69 . 1 1 11 11 GLN HB3 H 1 1.981 0.0025 . 2 . . . A 11 GLN HB3 . 25555 1 70 . 1 1 11 11 GLN HG2 H 1 2.266 0.0025 . 2 . . . A 11 GLN HG2 . 25555 1 71 . 1 1 11 11 GLN HG3 H 1 2.266 0.0025 . 2 . . . A 11 GLN HG3 . 25555 1 72 . 1 1 11 11 GLN HE21 H 1 7.279 0.0025 . 2 . . . A 11 GLN HE21 . 25555 1 73 . 1 1 11 11 GLN HE22 H 1 6.776 0.0025 . 2 . . . A 11 GLN HE22 . 25555 1 74 . 1 1 12 12 VAL H H 1 7.850 0.0025 . 1 . . . A 12 VAL H . 25555 1 75 . 1 1 12 12 VAL HA H 1 4.019 0.0025 . 1 . . . A 12 VAL HA . 25555 1 76 . 1 1 12 12 VAL HB H 1 2.083 0.0025 . 1 . . . A 12 VAL HB . 25555 1 77 . 1 1 12 12 VAL HG11 H 1 0.956 0.0025 . 2 . . . A 12 VAL MG1 . 25555 1 78 . 1 1 12 12 VAL HG12 H 1 0.956 0.0025 . 2 . . . A 12 VAL MG1 . 25555 1 79 . 1 1 12 12 VAL HG13 H 1 0.956 0.0025 . 2 . . . A 12 VAL MG1 . 25555 1 80 . 1 1 12 12 VAL HG21 H 1 0.921 0.0025 . 2 . . . A 12 VAL MG2 . 25555 1 81 . 1 1 12 12 VAL HG22 H 1 0.921 0.0025 . 2 . . . A 12 VAL MG2 . 25555 1 82 . 1 1 12 12 VAL HG23 H 1 0.921 0.0025 . 2 . . . A 12 VAL MG2 . 25555 1 83 . 1 1 13 13 LYS H H 1 8.056 0.0025 . 1 . . . A 13 LYS H . 25555 1 84 . 1 1 13 13 LYS HA H 1 4.283 0.0025 . 1 . . . A 13 LYS HA . 25555 1 85 . 1 1 13 13 LYS HB2 H 1 1.796 0.0025 . 2 . . . A 13 LYS HB2 . 25555 1 86 . 1 1 13 13 LYS HB3 H 1 1.796 0.0025 . 2 . . . A 13 LYS HB3 . 25555 1 87 . 1 1 13 13 LYS HG2 H 1 1.407 0.0025 . 2 . . . A 13 LYS HG2 . 25555 1 88 . 1 1 13 13 LYS HG3 H 1 1.407 0.0025 . 2 . . . A 13 LYS HG3 . 25555 1 89 . 1 1 13 13 LYS HD2 H 1 1.653 0.0025 . 2 . . . A 13 LYS HD2 . 25555 1 90 . 1 1 13 13 LYS HD3 H 1 1.653 0.0025 . 2 . . . A 13 LYS HD3 . 25555 1 91 . 1 1 13 13 LYS HE2 H 1 2.938 0.0025 . 2 . . . A 13 LYS HE2 . 25555 1 92 . 1 1 13 13 LYS HE3 H 1 2.938 0.0025 . 2 . . . A 13 LYS HE3 . 25555 1 93 . 1 1 14 14 VAL H H 1 7.821 0.0025 . 1 . . . A 14 VAL H . 25555 1 94 . 1 1 14 14 VAL HA H 1 3.885 0.0025 . 1 . . . A 14 VAL HA . 25555 1 95 . 1 1 14 14 VAL HB H 1 1.912 0.0025 . 1 . . . A 14 VAL HB . 25555 1 96 . 1 1 14 14 VAL HG11 H 1 0.763 0.0025 . 2 . . . A 14 VAL MG1 . 25555 1 97 . 1 1 14 14 VAL HG12 H 1 0.763 0.0025 . 2 . . . A 14 VAL MG1 . 25555 1 98 . 1 1 14 14 VAL HG13 H 1 0.763 0.0025 . 2 . . . A 14 VAL MG1 . 25555 1 99 . 1 1 14 14 VAL HG21 H 1 0.631 0.0025 . 2 . . . A 14 VAL MG2 . 25555 1 100 . 1 1 14 14 VAL HG22 H 1 0.631 0.0025 . 2 . . . A 14 VAL MG2 . 25555 1 101 . 1 1 14 14 VAL HG23 H 1 0.631 0.0025 . 2 . . . A 14 VAL MG2 . 25555 1 102 . 1 1 15 15 PHE H H 1 7.973 0.0025 . 1 . . . A 15 PHE H . 25555 1 103 . 1 1 15 15 PHE HA H 1 4.606 0.0025 . 1 . . . A 15 PHE HA . 25555 1 104 . 1 1 15 15 PHE HB2 H 1 3.203 0.0025 . 2 . . . A 15 PHE HB2 . 25555 1 105 . 1 1 15 15 PHE HB3 H 1 2.992 0.0025 . 2 . . . A 15 PHE HB3 . 25555 1 106 . 1 1 15 15 PHE HD1 H 1 7.290 0.0025 . 3 . . . A 15 PHE HD1 . 25555 1 107 . 1 1 15 15 PHE HD2 H 1 7.290 0.0025 . 3 . . . A 15 PHE HD2 . 25555 1 108 . 1 1 15 15 PHE HE1 H 1 7.217 0.0025 . 3 . . . A 15 PHE HE1 . 25555 1 109 . 1 1 15 15 PHE HE2 H 1 7.217 0.0025 . 3 . . . A 15 PHE HE2 . 25555 1 110 . 1 1 15 15 PHE HZ H 1 7.132 0.0025 . 1 . . . A 15 PHE HZ . 25555 1 111 . 1 1 16 16 ASN H H 1 8.253 0.0025 . 1 . . . A 16 ASN H . 25555 1 112 . 1 1 16 16 ASN HA H 1 4.676 0.0025 . 1 . . . A 16 ASN HA . 25555 1 113 . 1 1 16 16 ASN HB2 H 1 2.769 0.0025 . 2 . . . A 16 ASN HB2 . 25555 1 114 . 1 1 16 16 ASN HB3 H 1 2.769 0.0025 . 2 . . . A 16 ASN HB3 . 25555 1 115 . 1 1 16 16 ASN HD21 H 1 7.543 0.0025 . 2 . . . A 16 ASN HD21 . 25555 1 116 . 1 1 16 16 ASN HD22 H 1 6.829 0.0025 . 2 . . . A 16 ASN HD22 . 25555 1 117 . 1 1 17 17 HIS H H 1 8.335 0.0025 . 1 . . . A 17 HIS H . 25555 1 118 . 1 1 17 17 HIS HA H 1 4.636 0.0025 . 1 . . . A 17 HIS HA . 25555 1 119 . 1 1 17 17 HIS HB2 H 1 3.330 0.0025 . 2 . . . A 17 HIS HB2 . 25555 1 120 . 1 1 17 17 HIS HB3 H 1 3.191 0.0025 . 2 . . . A 17 HIS HB3 . 25555 1 121 . 1 1 17 17 HIS HD2 H 1 7.316 0.0025 . 1 . . . A 17 HIS HD2 . 25555 1 122 . 1 1 17 17 HIS HE1 H 1 8.616 0.0025 . 1 . . . A 17 HIS HE1 . 25555 1 123 . 1 1 18 18 GLY H H 1 8.395 0.0025 . 1 . . . A 18 GLY H . 25555 1 124 . 1 1 18 18 GLY HA2 H 1 3.892 0.0025 . 2 . . . A 18 GLY HA2 . 25555 1 125 . 1 1 18 18 GLY HA3 H 1 3.892 0.0025 . 2 . . . A 18 GLY HA3 . 25555 1 126 . 1 1 19 19 GLU H H 1 8.115 0.0025 . 1 . . . A 19 GLU H . 25555 1 127 . 1 1 19 19 GLU HA H 1 4.265 0.0025 . 1 . . . A 19 GLU HA . 25555 1 128 . 1 1 19 19 GLU HB2 H 1 1.908 0.0025 . 2 . . . A 19 GLU HB2 . 25555 1 129 . 1 1 19 19 GLU HB3 H 1 1.908 0.0025 . 2 . . . A 19 GLU HB3 . 25555 1 130 . 1 1 19 19 GLU HG2 H 1 2.284 0.0025 . 2 . . . A 19 GLU HG2 . 25555 1 131 . 1 1 19 19 GLU HG3 H 1 2.284 0.0025 . 2 . . . A 19 GLU HG3 . 25555 1 132 . 1 1 20 20 HIS H H 1 8.463 0.0025 . 1 . . . A 20 HIS H . 25555 1 133 . 1 1 20 20 HIS HA H 1 4.728 0.0025 . 1 . . . A 20 HIS HA . 25555 1 134 . 1 1 20 20 HIS HB2 H 1 3.253 0.0025 . 2 . . . A 20 HIS HB2 . 25555 1 135 . 1 1 20 20 HIS HB3 H 1 3.105 0.0025 . 2 . . . A 20 HIS HB3 . 25555 1 136 . 1 1 20 20 HIS HD2 H 1 7.265 0.0025 . 1 . . . A 20 HIS HD2 . 25555 1 137 . 1 1 20 20 HIS HE1 H 1 8.582 0.0025 . 1 . . . A 20 HIS HE1 . 25555 1 138 . 1 1 21 21 ILE H H 1 8.122 0.0025 . 1 . . . A 21 ILE H . 25555 1 139 . 1 1 21 21 ILE HA H 1 4.090 0.0025 . 1 . . . A 21 ILE HA . 25555 1 140 . 1 1 21 21 ILE HB H 1 1.772 0.0025 . 1 . . . A 21 ILE HB . 25555 1 141 . 1 1 21 21 ILE HG12 H 1 1.361 0.0025 . 2 . . . A 21 ILE HG12 . 25555 1 142 . 1 1 21 21 ILE HG13 H 1 1.109 0.0025 . 2 . . . A 21 ILE HG13 . 25555 1 143 . 1 1 21 21 ILE HG21 H 1 0.754 0.0025 . 1 . . . A 21 ILE MG . 25555 1 144 . 1 1 21 21 ILE HG22 H 1 0.754 0.0025 . 1 . . . A 21 ILE MG . 25555 1 145 . 1 1 21 21 ILE HG23 H 1 0.754 0.0025 . 1 . . . A 21 ILE MG . 25555 1 146 . 1 1 21 21 ILE HD11 H 1 0.780 0.0025 . 1 . . . A 21 ILE MD . 25555 1 147 . 1 1 21 21 ILE HD12 H 1 0.780 0.0025 . 1 . . . A 21 ILE MD . 25555 1 148 . 1 1 21 21 ILE HD13 H 1 0.780 0.0025 . 1 . . . A 21 ILE MD . 25555 1 149 . 1 1 22 22 HIS H H 1 8.391 0.0025 . 1 . . . A 22 HIS H . 25555 1 150 . 1 1 22 22 HIS HA H 1 4.688 0.0025 . 1 . . . A 22 HIS HA . 25555 1 151 . 1 1 22 22 HIS HB2 H 1 3.196 0.0025 . 2 . . . A 22 HIS HB2 . 25555 1 152 . 1 1 22 22 HIS HB3 H 1 3.196 0.0025 . 2 . . . A 22 HIS HB3 . 25555 1 153 . 1 1 22 22 HIS HD2 H 1 7.288 0.0025 . 1 . . . A 22 HIS HD2 . 25555 1 154 . 1 1 22 22 HIS HE1 H 1 8.566 0.0025 . 1 . . . A 22 HIS HE1 . 25555 1 155 . 1 1 23 23 HIS H H 1 8.268 0.0025 . 1 . . . A 23 HIS H . 25555 1 156 . 1 1 23 23 HIS HA H 1 4.449 0.0025 . 1 . . . A 23 HIS HA . 25555 1 157 . 1 1 23 23 HIS HB2 H 1 3.219 0.0025 . 2 . . . A 23 HIS HB2 . 25555 1 158 . 1 1 23 23 HIS HB3 H 1 3.076 0.0025 . 2 . . . A 23 HIS HB3 . 25555 1 159 . 1 1 23 23 HIS HD2 H 1 7.241 0.0025 . 1 . . . A 23 HIS HD2 . 25555 1 160 . 1 1 23 23 HIS HE1 H 1 8.604 0.0025 . 1 . . . A 23 HIS HE1 . 25555 1 stop_ save_