data_6547 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6547 _Entry.Title ; structure-function relationships of the polyhistidine-rich peptide LAH4 in micellar environments; pH dependent mode of antibiotic action & DNA transfection ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-03-16 _Entry.Accession_date 2005-03-16 _Entry.Last_release_date 2009-11-03 _Entry.Original_release_date 2009-11-03 _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 Julia Georgescu . . . 6547 2 Burkhard Bechinger . . . 6547 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6547 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 334 6547 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 . . 2009-11-03 2005-03-16 original author . 6547 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6547 _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 ; structure-function relationships of the polyhistidine-rich peptide LAH4 in micellar environments; pH dependent mode of antibiotic action & DNA transfection ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _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 Julia Georgescu . . . 6547 1 2 Burkhard Bechinger . . . 6547 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'amphipathic peptide' 6547 1 antibiotics 6547 1 'basic peptide' 6547 1 channel 6547 1 detergent 6547 1 DNA 6547 1 histidine 6547 1 peptidergent 6547 1 pore 6547 1 transfection 6547 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_lah4 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_lah4 _Assembly.Entry_ID 6547 _Assembly.ID 1 _Assembly.Name 'polyhistidine 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 6547 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 'polyhistidine peptide' 1 $lah4 . . . denatured . . . . . 6547 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID lah4 abbreviation 6547 1 'polyhistidine peptide' system 6547 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lah4 _Entity.Sf_category entity _Entity.Sf_framecode lah4 _Entity.Entry_ID 6547 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'polyhistidine rich 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 ; KKALLALALHHLAHLALHLA LALKKAX ; _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 27 _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 2796 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 16332 . lah4 . . . . . 96.15 26 100.00 100.00 1.02e-02 . . . . 6547 1 2 no BMRB 16333 . LAH4 . . . . . 96.15 26 100.00 100.00 1.02e-02 . . . . 6547 1 3 no BMRB 6827 . lah4_polyhistidine_peptide_monomer . . . . . 96.15 26 100.00 100.00 9.91e-03 . . . . 6547 1 4 no BMRB 6886 . lah4 . . . . . 96.15 26 100.00 100.00 1.02e-02 . . . . 6547 1 5 no PDB 2KJN . "Ph Dependent Structures Of Lah4 In Micellar Environmnet:mode Of Acting" . . . . . 96.15 26 100.00 100.00 1.02e-02 . . . . 6547 1 6 no PDB 2KJO . "Ph Dependent Structures Of Lah4 In Micellar Environment: Mode Of Acting" . . . . . 96.15 26 100.00 100.00 1.02e-02 . . . . 6547 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID lah4 abbreviation 6547 1 'polyhistidine rich peptide' common 6547 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 . LYS . 6547 1 2 . LYS . 6547 1 3 . ALA . 6547 1 4 . LEU . 6547 1 5 . LEU . 6547 1 6 . ALA . 6547 1 7 . LEU . 6547 1 8 . ALA . 6547 1 9 . LEU . 6547 1 10 . HIS . 6547 1 11 . HIS . 6547 1 12 . LEU . 6547 1 13 . ALA . 6547 1 14 . HIS . 6547 1 15 . LEU . 6547 1 16 . ALA . 6547 1 17 . LEU . 6547 1 18 . HIS . 6547 1 19 . LEU . 6547 1 20 . ALA . 6547 1 21 . LEU . 6547 1 22 . ALA . 6547 1 23 . LEU . 6547 1 24 . LYS . 6547 1 25 . LYS . 6547 1 26 . ALA . 6547 1 27 . NH2 . 6547 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 . LYS 1 1 6547 1 . LYS 2 2 6547 1 . ALA 3 3 6547 1 . LEU 4 4 6547 1 . LEU 5 5 6547 1 . ALA 6 6 6547 1 . LEU 7 7 6547 1 . ALA 8 8 6547 1 . LEU 9 9 6547 1 . HIS 10 10 6547 1 . HIS 11 11 6547 1 . LEU 12 12 6547 1 . ALA 13 13 6547 1 . HIS 14 14 6547 1 . LEU 15 15 6547 1 . ALA 16 16 6547 1 . LEU 17 17 6547 1 . HIS 18 18 6547 1 . LEU 19 19 6547 1 . ALA 20 20 6547 1 . LEU 21 21 6547 1 . ALA 22 22 6547 1 . LEU 23 23 6547 1 . LYS 24 24 6547 1 . LYS 25 25 6547 1 . ALA 26 26 6547 1 . NH2 27 27 6547 1 stop_ save_ save_NH2 _Entity.Sf_category entity _Entity.Sf_framecode NH2 _Entity.Entry_ID 6547 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NH2 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID NH2 _Entity.Nonpolymer_comp_label $chem_comp_NH2 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 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 . NH2 . 6547 2 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 6547 _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 $lah4 . . . . 'unclassified unclassified' . . . unclassified . unclassified unclassified . . . . . . . . . . . . . . . . . . . . . 6547 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 6547 _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 $lah4 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6547 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 6547 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 23 11:54:24 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 6547 NH2 N SMILES ACDLabs 10.04 6547 NH2 [NH2] SMILES CACTVS 3.341 6547 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 6547 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 6547 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6547 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 6547 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 6547 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6547 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 6547 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 6547 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 6547 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 6547 NH2 2 . SING N HN2 no N 2 . 6547 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6547 _Sample.ID 1 _Sample.Type micelles _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 'polyhistidine rich peptide' . . . 1 $lah4 . . 2.0 . . mM . . . . 6547 1 stop_ save_ ####################### # Sample conditions # ####################### save_exp_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode exp_cond_1 _Sample_condition_list.Entry_ID 6547 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.1 0.1 pH 6547 1 temperature 317 3 K 6547 1 stop_ save_ save_exp_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode exp_cond_2 _Sample_condition_list.Entry_ID 6547 _Sample_condition_list.ID 2 _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 6.8 0.1 pH 6547 2 temperature 317 3 K 6547 2 stop_ save_ ############################ # Computer software used # ############################ save_CCNMR _Software.Sf_category software _Software.Sf_framecode CCNMR _Software.Entry_ID 6547 _Software.ID 1 _Software.Name CCNMR _Software.Version . _Software.Details 'cieslar et al...1993 J.Magn.Res.B101, 97-101' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 6547 1 stop_ 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 6547 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 6547 _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 NMR_spectrometer Bruker DRX . 500 . . . 6547 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 6547 _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 $NMR_spectrometer . . . . . . . . . . . . . . . . 6547 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6547 1 3 '2D ROESY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6547 1 4 '2D COSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6547 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6547 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CCNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6547 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CCNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6547 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D ROESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CCNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6547 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CCNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 6547 _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 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6547 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6547 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $exp_cond_1 _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 ; referenced values to TMS instead of DSS temperature and pH shifts for Ha and NH protons are presented in the publication ; _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 . 6547 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 LYS HA H 1 4.17 0.02 . 1 . . . . . . . . 6547 1 2 . 1 1 2 2 LYS H H 1 8.97 0.02 . 1 . . . . . . . . 6547 1 3 . 1 1 2 2 LYS HA H 1 4.43 0.02 . 1 . . . . . . . . 6547 1 4 . 1 1 2 2 LYS HB2 H 1 1.91 0.03 . 2 . . . . . . . . 6547 1 5 . 1 1 2 2 LYS HG2 H 1 1.57 0.02 . 2 . . . . . . . . 6547 1 6 . 1 1 2 2 LYS HD2 H 1 1.78 0.02 . 2 . . . . . . . . 6547 1 7 . 1 1 2 2 LYS HE2 H 1 3.06 0.02 . 1 . . . . . . . . 6547 1 8 . 1 1 3 3 ALA H H 1 8.61 0.02 . 1 . . . . . . . . 6547 1 9 . 1 1 3 3 ALA HA H 1 4.13 0.02 . 1 . . . . . . . . 6547 1 10 . 1 1 3 3 ALA HB1 H 1 1.61 0.02 . 1 . . . . . . . . 6547 1 11 . 1 1 3 3 ALA HB2 H 1 1.61 0.02 . 1 . . . . . . . . 6547 1 12 . 1 1 3 3 ALA HB3 H 1 1.61 0.02 . 1 . . . . . . . . 6547 1 13 . 1 1 4 4 LEU H H 1 7.99 0.02 . 1 . . . . . . . . 6547 1 14 . 1 1 4 4 LEU HA H 1 4.23 0.02 . 1 . . . . . . . . 6547 1 15 . 1 1 4 4 LEU HB2 H 1 1.98 0.03 . 2 . . . . . . . . 6547 1 16 . 1 1 4 4 LEU HG H 1 1.82 0.02 . 1 . . . . . . . . 6547 1 17 . 1 1 4 4 LEU HD11 H 1 1.06 0.02 . 1 . . . . . . . . 6547 1 18 . 1 1 4 4 LEU HD12 H 1 1.06 0.02 . 1 . . . . . . . . 6547 1 19 . 1 1 4 4 LEU HD13 H 1 1.06 0.02 . 1 . . . . . . . . 6547 1 20 . 1 1 4 4 LEU HD21 H 1 1.00 0.02 . 1 . . . . . . . . 6547 1 21 . 1 1 4 4 LEU HD22 H 1 1.00 0.02 . 1 . . . . . . . . 6547 1 22 . 1 1 4 4 LEU HD23 H 1 1.00 0.02 . 1 . . . . . . . . 6547 1 23 . 1 1 5 5 LEU H H 1 8.46 0.02 . 1 . . . . . . . . 6547 1 24 . 1 1 5 5 LEU HA H 1 4.16 0.04 . 5 . . . . . . . . 6547 1 25 . 1 1 5 5 LEU HB2 H 1 1.88 0.02 . 1 . . . . . . . . 6547 1 26 . 1 1 5 5 LEU HB3 H 1 1.82 0.02 . 1 . . . . . . . . 6547 1 27 . 1 1 5 5 LEU HG H 1 1.67 0.02 . 1 . . . . . . . . 6547 1 28 . 1 1 5 5 LEU HD11 H 1 1.03 0.02 . 1 . . . . . . . . 6547 1 29 . 1 1 5 5 LEU HD12 H 1 1.03 0.02 . 1 . . . . . . . . 6547 1 30 . 1 1 5 5 LEU HD13 H 1 1.03 0.02 . 1 . . . . . . . . 6547 1 31 . 1 1 5 5 LEU HD21 H 1 0.97 0.02 . 1 . . . . . . . . 6547 1 32 . 1 1 5 5 LEU HD22 H 1 0.97 0.02 . 1 . . . . . . . . 6547 1 33 . 1 1 5 5 LEU HD23 H 1 0.97 0.02 . 1 . . . . . . . . 6547 1 34 . 1 1 6 6 ALA H H 1 8.44 0.02 . 1 . . . . . . . . 6547 1 35 . 1 1 6 6 ALA HA H 1 4.03 0.02 . 1 . . . . . . . . 6547 1 36 . 1 1 6 6 ALA HB1 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 37 . 1 1 6 6 ALA HB2 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 38 . 1 1 6 6 ALA HB3 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 39 . 1 1 7 7 LEU H H 1 8.57 0.02 . 1 . . . . . . . . 6547 1 40 . 1 1 7 7 LEU HA H 1 4.22 0.02 . 1 . . . . . . . . 6547 1 41 . 1 1 7 7 LEU HB2 H 1 1.91 0.02 . 1 . . . . . . . . 6547 1 42 . 1 1 7 7 LEU HB3 H 1 1.89 0.02 . 1 . . . . . . . . 6547 1 43 . 1 1 7 7 LEU HG H 1 1.66 0.02 . 1 . . . . . . . . 6547 1 44 . 1 1 7 7 LEU HD11 H 1 1.08 0.02 . 1 . . . . . . . . 6547 1 45 . 1 1 7 7 LEU HD12 H 1 1.08 0.02 . 1 . . . . . . . . 6547 1 46 . 1 1 7 7 LEU HD13 H 1 1.08 0.02 . 1 . . . . . . . . 6547 1 47 . 1 1 7 7 LEU HD21 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 48 . 1 1 7 7 LEU HD22 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 49 . 1 1 7 7 LEU HD23 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 50 . 1 1 8 8 ALA H H 1 7.98 0.02 . 1 . . . . . . . . 6547 1 51 . 1 1 8 8 ALA HA H 1 4.15 0.05 . 9 . . . . . . . . 6547 1 52 . 1 1 8 8 ALA HB1 H 1 1.60 0.02 . 1 . . . . . . . . 6547 1 53 . 1 1 8 8 ALA HB2 H 1 1.60 0.02 . 1 . . . . . . . . 6547 1 54 . 1 1 8 8 ALA HB3 H 1 1.60 0.02 . 1 . . . . . . . . 6547 1 55 . 1 1 9 9 LEU H H 1 8.61 0.02 . 1 . . . . . . . . 6547 1 56 . 1 1 9 9 LEU HA H 1 4.13 0.02 . 1 . . . . . . . . 6547 1 57 . 1 1 9 9 LEU HB2 H 1 2.00 0.03 . 2 . . . . . . . . 6547 1 58 . 1 1 9 9 LEU HG H 1 1.82 0.02 . 1 . . . . . . . . 6547 1 59 . 1 1 9 9 LEU HD11 H 1 1.06 0.02 . 1 . . . . . . . . 6547 1 60 . 1 1 9 9 LEU HD12 H 1 1.06 0.02 . 1 . . . . . . . . 6547 1 61 . 1 1 9 9 LEU HD13 H 1 1.06 0.02 . 1 . . . . . . . . 6547 1 62 . 1 1 9 9 LEU HD21 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 63 . 1 1 9 9 LEU HD22 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 64 . 1 1 9 9 LEU HD23 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 65 . 1 1 10 10 HIS H H 1 8.46 0.02 . 1 . . . . . . . . 6547 1 66 . 1 1 10 10 HIS HA H 1 4.39 0.02 . 1 . . . . . . . . 6547 1 67 . 1 1 10 10 HIS HB2 H 1 3.49 0.02 . 1 . . . . . . . . 6547 1 68 . 1 1 10 10 HIS HB3 H 1 3.44 0.02 . 1 . . . . . . . . 6547 1 69 . 1 1 10 10 HIS HD2 H 1 7.14 0.02 . 1 . . . . . . . . 6547 1 70 . 1 1 10 10 HIS HE1 H 1 8.72 0.04 . 5 . . . . . . . . 6547 1 71 . 1 1 11 11 HIS H H 1 8.27 0.02 . 1 . . . . . . . . 6547 1 72 . 1 1 11 11 HIS HA H 1 4.55 0.02 . 1 . . . . . . . . 6547 1 73 . 1 1 11 11 HIS HB2 H 1 3.43 0.02 . 1 . . . . . . . . 6547 1 74 . 1 1 11 11 HIS HB3 H 1 3.37 0.02 . 1 . . . . . . . . 6547 1 75 . 1 1 11 11 HIS HD2 H 1 7.35 0.02 . 1 . . . . . . . . 6547 1 76 . 1 1 11 11 HIS HE1 H 1 8.76 0.05 . 9 . . . . . . . . 6547 1 77 . 1 1 12 12 LEU H H 1 8.76 0.05 . 9 . . . . . . . . 6547 1 78 . 1 1 12 12 LEU HA H 1 4.19 0.02 . 1 . . . . . . . . 6547 1 79 . 1 1 12 12 LEU HB2 H 1 1.94 0.03 . 2 . . . . . . . . 6547 1 80 . 1 1 12 12 LEU HG H 1 1.82 0.02 . 1 . . . . . . . . 6547 1 81 . 1 1 12 12 LEU HD11 H 1 0.97 0.03 . 2 . . . . . . . . 6547 1 82 . 1 1 12 12 LEU HD12 H 1 0.97 0.03 . 2 . . . . . . . . 6547 1 83 . 1 1 12 12 LEU HD13 H 1 0.97 0.03 . 2 . . . . . . . . 6547 1 84 . 1 1 13 13 ALA H H 1 8.50 0.02 . 1 . . . . . . . . 6547 1 85 . 1 1 13 13 ALA HA H 1 4.02 0.02 . 1 . . . . . . . . 6547 1 86 . 1 1 13 13 ALA HB1 H 1 1.59 0.02 . 1 . . . . . . . . 6547 1 87 . 1 1 13 13 ALA HB2 H 1 1.59 0.02 . 1 . . . . . . . . 6547 1 88 . 1 1 13 13 ALA HB3 H 1 1.59 0.02 . 1 . . . . . . . . 6547 1 89 . 1 1 14 14 HIS H H 1 7.88 0.02 . 1 . . . . . . . . 6547 1 90 . 1 1 14 14 HIS HA H 1 4.37 0.02 . 1 . . . . . . . . 6547 1 91 . 1 1 14 14 HIS HB2 H 1 3.45 0.02 . 1 . . . . . . . . 6547 1 92 . 1 1 14 14 HIS HB3 H 1 3.40 0.02 . 1 . . . . . . . . 6547 1 93 . 1 1 14 14 HIS HD2 H 1 7.28 0.02 . 1 . . . . . . . . 6547 1 94 . 1 1 14 14 HIS HE1 H 1 8.67 0.05 . 9 . . . . . . . . 6547 1 95 . 1 1 15 15 LEU H H 1 7.91 0.05 . 9 . . . . . . . . 6547 1 96 . 1 1 15 15 LEU HA H 1 4.21 0.05 . 9 . . . . . . . . 6547 1 97 . 1 1 15 15 LEU HB2 H 1 1.97 0.03 . 2 . . . . . . . . 6547 1 98 . 1 1 15 15 LEU HG H 1 1.77 0.02 . 1 . . . . . . . . 6547 1 99 . 1 1 15 15 LEU HD11 H 1 1.01 0.02 . 1 . . . . . . . . 6547 1 100 . 1 1 15 15 LEU HD12 H 1 1.01 0.02 . 1 . . . . . . . . 6547 1 101 . 1 1 15 15 LEU HD13 H 1 1.01 0.02 . 1 . . . . . . . . 6547 1 102 . 1 1 15 15 LEU HD21 H 1 0.96 0.02 . 1 . . . . . . . . 6547 1 103 . 1 1 15 15 LEU HD22 H 1 0.96 0.02 . 1 . . . . . . . . 6547 1 104 . 1 1 15 15 LEU HD23 H 1 0.96 0.02 . 1 . . . . . . . . 6547 1 105 . 1 1 16 16 ALA H H 1 8.59 0.02 . 1 . . . . . . . . 6547 1 106 . 1 1 16 16 ALA HA H 1 4.44 0.02 . 1 . . . . . . . . 6547 1 107 . 1 1 16 16 ALA HB1 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 108 . 1 1 16 16 ALA HB2 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 109 . 1 1 16 16 ALA HB3 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 110 . 1 1 17 17 LEU H H 1 8.48 0.02 . 1 . . . . . . . . 6547 1 111 . 1 1 17 17 LEU HA H 1 4.12 0.02 . 1 . . . . . . . . 6547 1 112 . 1 1 17 17 LEU HB2 H 1 1.86 0.03 . 2 . . . . . . . . 6547 1 113 . 1 1 17 17 LEU HG H 1 1.65 0.02 . 1 . . . . . . . . 6547 1 114 . 1 1 17 17 LEU HD11 H 1 1.00 0.03 . 2 . . . . . . . . 6547 1 115 . 1 1 17 17 LEU HD12 H 1 1.00 0.03 . 2 . . . . . . . . 6547 1 116 . 1 1 17 17 LEU HD13 H 1 1.00 0.03 . 2 . . . . . . . . 6547 1 117 . 1 1 18 18 HIS H H 1 8.00 0.02 . 1 . . . . . . . . 6547 1 118 . 1 1 18 18 HIS HA H 1 4.36 0.02 . 1 . . . . . . . . 6547 1 119 . 1 1 18 18 HIS HB2 H 1 3.46 0.02 . 1 . . . . . . . . 6547 1 120 . 1 1 18 18 HIS HB3 H 1 3.35 0.02 . 1 . . . . . . . . 6547 1 121 . 1 1 18 18 HIS HD2 H 1 7.18 0.02 . 1 . . . . . . . . 6547 1 122 . 1 1 18 18 HIS HE1 H 1 8.74 0.05 . 9 . . . . . . . . 6547 1 123 . 1 1 19 19 LEU H H 1 8.11 0.02 . 1 . . . . . . . . 6547 1 124 . 1 1 19 19 LEU HA H 1 4.11 0.02 . 1 . . . . . . . . 6547 1 125 . 1 1 19 19 LEU HB2 H 1 1.89 0.03 . 2 . . . . . . . . 6547 1 126 . 1 1 19 19 LEU HG H 1 1.78 0.02 . 1 . . . . . . . . 6547 1 127 . 1 1 19 19 LEU HD11 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 128 . 1 1 19 19 LEU HD12 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 129 . 1 1 19 19 LEU HD13 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 130 . 1 1 19 19 LEU HD21 H 1 0.96 0.02 . 1 . . . . . . . . 6547 1 131 . 1 1 19 19 LEU HD22 H 1 0.96 0.02 . 1 . . . . . . . . 6547 1 132 . 1 1 19 19 LEU HD23 H 1 0.96 0.02 . 1 . . . . . . . . 6547 1 133 . 1 1 20 20 ALA H H 1 8.66 0.02 . 1 . . . . . . . . 6547 1 134 . 1 1 20 20 ALA HA H 1 4.02 0.02 . 1 . . . . . . . . 6547 1 135 . 1 1 20 20 ALA HB1 H 1 1.53 0.02 . 1 . . . . . . . . 6547 1 136 . 1 1 20 20 ALA HB2 H 1 1.53 0.02 . 1 . . . . . . . . 6547 1 137 . 1 1 20 20 ALA HB3 H 1 1.53 0.02 . 1 . . . . . . . . 6547 1 138 . 1 1 21 21 LEU H H 1 8.16 0.02 . 1 . . . . . . . . 6547 1 139 . 1 1 21 21 LEU HA H 1 4.19 0.02 . 1 . . . . . . . . 6547 1 140 . 1 1 21 21 LEU HB2 H 1 1.97 0.03 . 2 . . . . . . . . 6547 1 141 . 1 1 21 21 LEU HG H 1 1.81 0.02 . 1 . . . . . . . . 6547 1 142 . 1 1 21 21 LEU HD11 H 1 1.02 0.03 . 2 . . . . . . . . 6547 1 143 . 1 1 21 21 LEU HD12 H 1 1.02 0.03 . 2 . . . . . . . . 6547 1 144 . 1 1 21 21 LEU HD13 H 1 1.02 0.03 . 2 . . . . . . . . 6547 1 145 . 1 1 22 22 ALA H H 1 7.89 0.02 . 1 . . . . . . . . 6547 1 146 . 1 1 22 22 ALA HA H 1 4.07 0.02 . 1 . . . . . . . . 6547 1 147 . 1 1 22 22 ALA HB1 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 148 . 1 1 22 22 ALA HB2 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 149 . 1 1 22 22 ALA HB3 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 150 . 1 1 23 23 LEU H H 1 8.17 0.02 . 1 . . . . . . . . 6547 1 151 . 1 1 23 23 LEU HA H 1 4.18 0.02 . 1 . . . . . . . . 6547 1 152 . 1 1 23 23 LEU HB2 H 1 1.99 0.02 . 1 . . . . . . . . 6547 1 153 . 1 1 23 23 LEU HB3 H 1 1.94 0.02 . 1 . . . . . . . . 6547 1 154 . 1 1 23 23 LEU HG H 1 1.63 0.02 . 1 . . . . . . . . 6547 1 155 . 1 1 23 23 LEU HD21 H 1 0.96 0.03 . 2 . . . . . . . . 6547 1 156 . 1 1 23 23 LEU HD22 H 1 0.96 0.03 . 2 . . . . . . . . 6547 1 157 . 1 1 23 23 LEU HD23 H 1 0.96 0.03 . 2 . . . . . . . . 6547 1 158 . 1 1 24 24 LYS H H 1 7.97 0.02 . 1 . . . . . . . . 6547 1 159 . 1 1 24 24 LYS HA H 1 4.15 0.05 . 9 . . . . . . . . 6547 1 160 . 1 1 24 24 LYS HB2 H 1 2.05 0.03 . 2 . . . . . . . . 6547 1 161 . 1 1 24 24 LYS HG2 H 1 1.74 0.03 . 2 . . . . . . . . 6547 1 162 . 1 1 24 24 LYS HD2 H 1 1.97 0.03 . 2 . . . . . . . . 6547 1 163 . 1 1 24 24 LYS HE2 H 1 3.04 0.03 . 2 . . . . . . . . 6547 1 164 . 1 1 25 25 LYS H H 1 7.89 0.05 . 9 . . . . . . . . 6547 1 165 . 1 1 25 25 LYS HA H 1 4.24 0.05 . 9 . . . . . . . . 6547 1 166 . 1 1 25 25 LYS HB2 H 1 1.98 0.03 . 2 . . . . . . . . 6547 1 167 . 1 1 25 25 LYS HG2 H 1 1.61 0.03 . 2 . . . . . . . . 6547 1 168 . 1 1 25 25 LYS HD2 H 1 1.78 0.03 . 2 . . . . . . . . 6547 1 169 . 1 1 25 25 LYS HE2 H 1 3.06 0.03 . 2 . . . . . . . . 6547 1 170 . 1 1 26 26 ALA H H 1 7.86 0.05 . 9 . . . . . . . . 6547 1 171 . 1 1 26 26 ALA HA H 1 4.25 0.05 . 9 . . . . . . . . 6547 1 172 . 1 1 26 26 ALA HB1 H 1 1.54 0.02 . 1 . . . . . . . . 6547 1 173 . 1 1 26 26 ALA HB2 H 1 1.54 0.02 . 1 . . . . . . . . 6547 1 174 . 1 1 26 26 ALA HB3 H 1 1.54 0.02 . 1 . . . . . . . . 6547 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 6547 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $exp_cond_2 _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 $sample_1 . 6547 2 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 LYS HA H 1 4.37 0.02 . 1 . . . . . . . . 6547 2 2 . 1 1 2 2 LYS HB2 H 1 1.90 0.03 . 2 . . . . . . . . 6547 2 3 . 1 1 3 3 ALA H H 1 8.608 0.02 . 1 . . . . . . . . 6547 2 4 . 1 1 3 3 ALA HA H 1 4.408 0.02 . 1 . . . . . . . . 6547 2 5 . 1 1 3 3 ALA HB1 H 1 1.569 0.02 . 1 . . . . . . . . 6547 2 6 . 1 1 3 3 ALA HB2 H 1 1.569 0.02 . 1 . . . . . . . . 6547 2 7 . 1 1 3 3 ALA HB3 H 1 1.569 0.02 . 1 . . . . . . . . 6547 2 8 . 1 1 4 4 LEU H H 1 8.475 0.05 . 9 . . . . . . . . 6547 2 9 . 1 1 4 4 LEU HA H 1 4.205 0.02 . 1 . . . . . . . . 6547 2 10 . 1 1 4 4 LEU HB2 H 1 1.995 0.03 . 2 . . . . . . . . 6547 2 11 . 1 1 4 4 LEU HG H 1 1.897 0.02 . 1 . . . . . . . . 6547 2 12 . 1 1 4 4 LEU HD11 H 1 1.076 0.02 . 1 . . . . . . . . 6547 2 13 . 1 1 4 4 LEU HD12 H 1 1.076 0.02 . 1 . . . . . . . . 6547 2 14 . 1 1 4 4 LEU HD13 H 1 1.076 0.02 . 1 . . . . . . . . 6547 2 15 . 1 1 4 4 LEU HD21 H 1 1.005 0.02 . 1 . . . . . . . . 6547 2 16 . 1 1 4 4 LEU HD22 H 1 1.005 0.02 . 1 . . . . . . . . 6547 2 17 . 1 1 4 4 LEU HD23 H 1 1.005 0.02 . 1 . . . . . . . . 6547 2 18 . 1 1 5 5 LEU H H 1 8.443 0.02 . 1 . . . . . . . . 6547 2 19 . 1 1 5 5 LEU HA H 1 4.108 0.02 . 1 . . . . . . . . 6547 2 20 . 1 1 5 5 LEU HB2 H 1 1.977 0.02 . 1 . . . . . . . . 6547 2 21 . 1 1 5 5 LEU HB3 H 1 1.896 0.02 . 1 . . . . . . . . 6547 2 22 . 1 1 5 5 LEU HG H 1 1.792 0.02 . 1 . . . . . . . . 6547 2 23 . 1 1 5 5 LEU HD11 H 1 1.037 0.02 . 1 . . . . . . . . 6547 2 24 . 1 1 5 5 LEU HD12 H 1 1.037 0.02 . 1 . . . . . . . . 6547 2 25 . 1 1 5 5 LEU HD13 H 1 1.037 0.02 . 1 . . . . . . . . 6547 2 26 . 1 1 5 5 LEU HD21 H 1 0.989 0.02 . 1 . . . . . . . . 6547 2 27 . 1 1 5 5 LEU HD22 H 1 0.989 0.02 . 1 . . . . . . . . 6547 2 28 . 1 1 5 5 LEU HD23 H 1 0.989 0.02 . 1 . . . . . . . . 6547 2 29 . 1 1 6 6 ALA H H 1 7.828 0.02 . 1 . . . . . . . . 6547 2 30 . 1 1 6 6 ALA HA H 1 4.084 0.02 . 1 . . . . . . . . 6547 2 31 . 1 1 6 6 ALA HB1 H 1 1.583 0.02 . 1 . . . . . . . . 6547 2 32 . 1 1 6 6 ALA HB2 H 1 1.583 0.02 . 1 . . . . . . . . 6547 2 33 . 1 1 6 6 ALA HB3 H 1 1.583 0.02 . 1 . . . . . . . . 6547 2 34 . 1 1 7 7 LEU H H 1 7.950 0.05 . 9 . . . . . . . . 6547 2 35 . 1 1 7 7 LEU HA H 1 4.204 0.05 . 9 . . . . . . . . 6547 2 36 . 1 1 7 7 LEU HB2 H 1 1.961 0.02 . 1 . . . . . . . . 6547 2 37 . 1 1 7 7 LEU HB3 H 1 1.938 0.02 . 1 . . . . . . . . 6547 2 38 . 1 1 7 7 LEU HG H 1 1.813 0.02 . 1 . . . . . . . . 6547 2 39 . 1 1 7 7 LEU HD11 H 1 1.035 0.02 . 1 . . . . . . . . 6547 2 40 . 1 1 7 7 LEU HD12 H 1 1.035 0.02 . 1 . . . . . . . . 6547 2 41 . 1 1 7 7 LEU HD13 H 1 1.035 0.02 . 1 . . . . . . . . 6547 2 42 . 1 1 7 7 LEU HD21 H 1 0.997 0.02 . 1 . . . . . . . . 6547 2 43 . 1 1 7 7 LEU HD22 H 1 0.997 0.02 . 1 . . . . . . . . 6547 2 44 . 1 1 7 7 LEU HD23 H 1 0.997 0.02 . 1 . . . . . . . . 6547 2 45 . 1 1 8 8 ALA H H 1 8.576 0.02 . 1 . . . . . . . . 6547 2 46 . 1 1 8 8 ALA HA H 1 4.151 0.02 . 1 . . . . . . . . 6547 2 47 . 1 1 8 8 ALA HB1 H 1 1.589 0.02 . 1 . . . . . . . . 6547 2 48 . 1 1 8 8 ALA HB2 H 1 1.589 0.02 . 1 . . . . . . . . 6547 2 49 . 1 1 8 8 ALA HB3 H 1 1.589 0.02 . 1 . . . . . . . . 6547 2 50 . 1 1 9 9 LEU H H 1 8.484 0.05 . 9 . . . . . . . . 6547 2 51 . 1 1 9 9 LEU HA H 1 4.104 0.02 . 1 . . . . . . . . 6547 2 52 . 1 1 9 9 LEU HB2 H 1 1.901 0.03 . 2 . . . . . . . . 6547 2 53 . 1 1 9 9 LEU HG H 1 1.658 0.02 . 1 . . . . . . . . 6547 2 54 . 1 1 9 9 LEU HD11 H 1 1.064 0.02 . 1 . . . . . . . . 6547 2 55 . 1 1 9 9 LEU HD12 H 1 1.064 0.02 . 1 . . . . . . . . 6547 2 56 . 1 1 9 9 LEU HD13 H 1 1.064 0.02 . 1 . . . . . . . . 6547 2 57 . 1 1 9 9 LEU HD21 H 1 0.967 0.02 . 1 . . . . . . . . 6547 2 58 . 1 1 9 9 LEU HD22 H 1 0.967 0.02 . 1 . . . . . . . . 6547 2 59 . 1 1 9 9 LEU HD23 H 1 0.967 0.02 . 1 . . . . . . . . 6547 2 60 . 1 1 10 10 HIS H H 1 8.294 0.02 . 1 . . . . . . . . 6547 2 61 . 1 1 10 10 HIS HA H 1 4.321 0.02 . 1 . . . . . . . . 6547 2 62 . 1 1 10 10 HIS HB2 H 1 3.397 0.02 . 1 . . . . . . . . 6547 2 63 . 1 1 10 10 HIS HB3 H 1 3.309 0.02 . 1 . . . . . . . . 6547 2 64 . 1 1 10 10 HIS HD2 H 1 6.706 0.02 . 1 . . . . . . . . 6547 2 65 . 1 1 10 10 HIS HE1 H 1 8.298 0.04 . 5 . . . . . . . . 6547 2 66 . 1 1 11 11 HIS H H 1 7.842 0.05 . 9 . . . . . . . . 6547 2 67 . 1 1 11 11 HIS HA H 1 4.338 0.02 . 1 . . . . . . . . 6547 2 68 . 1 1 11 11 HIS HB2 H 1 3.365 0.02 . 1 . . . . . . . . 6547 2 69 . 1 1 11 11 HIS HB3 H 1 3.305 0.02 . 1 . . . . . . . . 6547 2 70 . 1 1 11 11 HIS HD2 H 1 7.075 0.02 . 1 . . . . . . . . 6547 2 71 . 1 1 11 11 HIS HE1 H 1 8.140 0.05 . 9 . . . . . . . . 6547 2 72 . 1 1 12 12 LEU H H 1 8.507 0.02 . 1 . . . . . . . . 6547 2 73 . 1 1 12 12 LEU HA H 1 4.157 0.02 . . . . . . . . . . 6547 2 74 . 1 1 12 12 LEU HB2 H 1 1.888 0.04 . 2 . . . . . . . . 6547 2 75 . 1 1 12 12 LEU HG H 1 1.800 0.02 . 1 . . . . . . . . 6547 2 76 . 1 1 12 12 LEU HD11 H 1 0.974 0.03 . 2 . . . . . . . . 6547 2 77 . 1 1 12 12 LEU HD12 H 1 0.974 0.03 . 2 . . . . . . . . 6547 2 78 . 1 1 12 12 LEU HD13 H 1 0.974 0.03 . 2 . . . . . . . . 6547 2 79 . 1 1 13 13 ALA H H 1 7.995 0.05 . 9 . . . . . . . . 6547 2 80 . 1 1 13 13 ALA HA H 1 4.137 0.05 . 9 . . . . . . . . 6547 2 81 . 1 1 13 13 ALA HB1 H 1 1.592 0.02 . 1 . . . . . . . . 6547 2 82 . 1 1 13 13 ALA HB2 H 1 1.592 0.02 . 1 . . . . . . . . 6547 2 83 . 1 1 13 13 ALA HB3 H 1 1.592 0.02 . 1 . . . . . . . . 6547 2 84 . 1 1 14 14 HIS H H 1 8.007 0.02 . 1 . . . . . . . . 6547 2 85 . 1 1 14 14 HIS HA H 1 4.331 0.02 . 1 . . . . . . . . 6547 2 86 . 1 1 14 14 HIS HB2 H 1 3.340 0.02 . 1 . . . . . . . . 6547 2 87 . 1 1 14 14 HIS HB3 H 1 3.298 0.02 . 1 . . . . . . . . 6547 2 88 . 1 1 14 14 HIS HD2 H 1 7.021 0.02 . 1 . . . . . . . . 6547 2 89 . 1 1 14 14 HIS HE1 H 1 8.292 0.04 . 5 . . . . . . . . 6547 2 90 . 1 1 15 15 LEU H H 1 8.086 0.02 . 1 . . . . . . . . 6547 2 91 . 1 1 15 15 LEU HA H 1 4.088 0.02 . 1 . . . . . . . . 6547 2 92 . 1 1 15 15 LEU HB2 H 1 1.861 0.03 . 2 . . . . . . . . 6547 2 93 . 1 1 15 15 LEU HG H 1 1.753 0.02 . 1 . . . . . . . . 6547 2 94 . 1 1 15 15 LEU HD11 H 1 0.955 0.03 . 2 . . . . . . . . 6547 2 95 . 1 1 15 15 LEU HD12 H 1 0.955 0.03 . 2 . . . . . . . . 6547 2 96 . 1 1 15 15 LEU HD13 H 1 0.955 0.03 . 2 . . . . . . . . 6547 2 97 . 1 1 16 16 ALA H H 1 8.648 0.02 . 1 . . . . . . . . 6547 2 98 . 1 1 16 16 ALA HA H 1 4.004 0.02 . 1 . . . . . . . . 6547 2 99 . 1 1 16 16 ALA HB1 H 1 1.522 0.02 . 1 . . . . . . . . 6547 2 100 . 1 1 16 16 ALA HB2 H 1 1.522 0.02 . 1 . . . . . . . . 6547 2 101 . 1 1 16 16 ALA HB3 H 1 1.522 0.02 . 1 . . . . . . . . 6547 2 102 . 1 1 17 17 LEU H H 1 8.287 0.05 . 9 . . . . . . . . 6547 2 103 . 1 1 17 17 LEU HA H 1 4.177 0.02 . 1 . . . . . . . . 6547 2 104 . 1 1 17 17 LEU HB2 H 1 1.956 0.03 . 2 . . . . . . . . 6547 2 105 . 1 1 17 17 LEU HG H 1 1.832 0.02 . 1 . . . . . . . . 6547 2 106 . 1 1 17 17 LEU HD11 H 1 1.021 0.03 . 2 . . . . . . . . 6547 2 107 . 1 1 17 17 LEU HD12 H 1 1.021 0.03 . 2 . . . . . . . . 6547 2 108 . 1 1 17 17 LEU HD13 H 1 1.021 0.03 . 2 . . . . . . . . 6547 2 109 . 1 1 18 18 HIS H H 1 8.232 0.02 . 1 . . . . . . . . 6547 2 110 . 1 1 18 18 HIS HA H 1 4.522 0.02 . 1 . . . . . . . . 6547 2 111 . 1 1 18 18 HIS HB2 H 1 3.283 0.02 . 1 . . . . . . . . 6547 2 112 . 1 1 18 18 HIS HB3 H 1 3.200 0.02 . 1 . . . . . . . . 6547 2 113 . 1 1 18 18 HIS HD2 H 1 7.076 0.02 . 1 . . . . . . . . 6547 2 114 . 1 1 18 18 HIS HE1 H 1 8.272 0.04 . 5 . . . . . . . . 6547 2 115 . 1 1 19 19 LEU H H 1 8.776 0.02 . 1 . . . . . . . . 6547 2 116 . 1 1 19 19 LEU HA H 1 4.177 0.02 . 1 . . . . . . . . 6547 2 117 . 1 1 19 19 LEU HB2 H 1 1.949 0.03 . 2 . . . . . . . . 6547 2 118 . 1 1 19 19 LEU HB3 H 1 1.887 0.03 . 2 . . . . . . . . 6547 2 119 . 1 1 19 19 LEU HG H 1 1.766 0.02 . 1 . . . . . . . . 6547 2 120 . 1 1 19 19 LEU HD11 H 1 0.949 0.03 . 2 . . . . . . . . 6547 2 121 . 1 1 19 19 LEU HD12 H 1 0.949 0.03 . 2 . . . . . . . . 6547 2 122 . 1 1 19 19 LEU HD13 H 1 0.949 0.03 . 2 . . . . . . . . 6547 2 123 . 1 1 20 20 ALA H H 1 8.470 0.05 . 9 . . . . . . . . 6547 2 124 . 1 1 20 20 ALA HA H 1 4.016 0.02 . 1 . . . . . . . . 6547 2 125 . 1 1 20 20 ALA HB1 H 1 1.568 0.02 . 1 . . . . . . . . 6547 2 126 . 1 1 20 20 ALA HB2 H 1 1.568 0.02 . 1 . . . . . . . . 6547 2 127 . 1 1 20 20 ALA HB3 H 1 1.568 0.02 . 1 . . . . . . . . 6547 2 128 . 1 1 21 21 LEU H H 1 8.157 0.02 . 1 . . . . . . . . 6547 2 129 . 1 1 21 21 LEU HA H 1 4.092 0.02 . 1 . . . . . . . . 6547 2 130 . 1 1 21 21 LEU HB2 H 1 1.912 0.03 . 2 . . . . . . . . 6547 2 131 . 1 1 21 21 LEU HG H 1 1.634 0.02 . 1 . . . . . . . . 6547 2 132 . 1 1 21 21 LEU HD11 H 1 0.940 0.03 . 2 . . . . . . . . 6547 2 133 . 1 1 21 21 LEU HD12 H 1 0.940 0.03 . 2 . . . . . . . . 6547 2 134 . 1 1 21 21 LEU HD13 H 1 0.940 0.03 . 2 . . . . . . . . 6547 2 135 . 1 1 22 22 ALA H H 1 7.955 0.05 . 9 . . . . . . . . 6547 2 136 . 1 1 22 22 ALA HA H 1 4.205 0.05 . 9 . . . . . . . . 6547 2 137 . 1 1 22 22 ALA HB1 H 1 1.575 0.05 . 9 . . . . . . . . 6547 2 138 . 1 1 22 22 ALA HB2 H 1 1.575 0.05 . 9 . . . . . . . . 6547 2 139 . 1 1 22 22 ALA HB3 H 1 1.575 0.05 . 9 . . . . . . . . 6547 2 140 . 1 1 23 23 LEU H H 1 8.214 0.02 . 1 . . . . . . . . 6547 2 141 . 1 1 23 23 LEU HA H 1 4.164 0.02 . 1 . . . . . . . . 6547 2 142 . 1 1 23 23 LEU HB2 H 1 1.968 0.03 . 2 . . . . . . . . 6547 2 143 . 1 1 23 23 LEU HB3 H 1 1.941 0.03 . 2 . . . . . . . . 6547 2 144 . 1 1 23 23 LEU HG H 1 1.636 0.02 . 1 . . . . . . . . 6547 2 145 . 1 1 23 23 LEU HD11 H 1 0.954 0.03 . 2 . . . . . . . . 6547 2 146 . 1 1 23 23 LEU HD12 H 1 0.954 0.03 . 2 . . . . . . . . 6547 2 147 . 1 1 23 23 LEU HD13 H 1 0.954 0.03 . 2 . . . . . . . . 6547 2 148 . 1 1 24 24 LYS H H 1 7.991 0.02 . 1 . . . . . . . . 6547 2 149 . 1 1 24 24 LYS HA H 1 4.142 0.02 . 1 . . . . . . . . 6547 2 150 . 1 1 24 24 LYS HB2 H 1 2.048 0.03 . 2 . . . . . . . . 6547 2 151 . 1 1 24 24 LYS HG2 H 1 1.758 0.03 . 2 . . . . . . . . 6547 2 152 . 1 1 24 24 LYS HD2 H 1 1.965 0.03 . 2 . . . . . . . . 6547 2 153 . 1 1 24 24 LYS HE2 H 1 3.032 0.03 . 2 . . . . . . . . 6547 2 154 . 1 1 25 25 LYS H H 1 7.869 0.05 . 9 . . . . . . . . 6547 2 155 . 1 1 25 25 LYS HA H 1 4.237 0.02 . 1 . . . . . . . . 6547 2 156 . 1 1 25 25 LYS HB2 H 1 1.970 0.03 . 2 . . . . . . . . 6547 2 157 . 1 1 25 25 LYS HG2 H 1 1.627 0.03 . 2 . . . . . . . . 6547 2 158 . 1 1 25 25 LYS HD2 H 1 1.772 0.03 . 2 . . . . . . . . 6547 2 159 . 1 1 25 25 LYS HE2 H 1 3.050 0.03 . 2 . . . . . . . . 6547 2 160 . 1 1 26 26 ALA H H 1 7.855 0.05 . 9 . . . . . . . . 6547 2 161 . 1 1 26 26 ALA HA H 1 4.255 0.04 . 5 . . . . . . . . 6547 2 162 . 1 1 26 26 ALA HB1 H 1 1.537 0.02 . 1 . . . . . . . . 6547 2 163 . 1 1 26 26 ALA HB2 H 1 1.537 0.02 . 1 . . . . . . . . 6547 2 164 . 1 1 26 26 ALA HB3 H 1 1.537 0.02 . 1 . . . . . . . . 6547 2 stop_ save_