data_6827 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6827 _Entry.Title ; Structure function relationships of the polyhistidine rich peptide LAH4 in micellar environment;pH dependent mode of antibiotic action and DNA transfection ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-09-15 _Entry.Accession_date 2005-09-15 _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 . _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 . . . 6827 2 Burkhard Bechinger . . . 6827 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6827 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 155 6827 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 2005-09-15 original author . 6827 stop_ save_ ############### # Citations # ############### save_lah4 _Citation.Sf_category citations _Citation.Sf_framecode lah4 _Citation.Entry_ID 6827 _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 and DNA transfection ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _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 . . . 6827 1 2 Burkhard Bechinger . . . 6827 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'amphipathic peptide' 6827 1 antibiotics 6827 1 carpet 6827 1 channel 6827 1 detergent 6827 1 DNA 6827 1 histidine 6827 1 micelles 6827 1 pore 6827 1 transfection 6827 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6827 _Assembly.ID 1 _Assembly.Name 'lah4 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not available' _Assembly.Molecular_mass 2796 _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 'lah4 monomer' 1 $lah4_polyhistidine_peptide_monomer . . yes unfolded no no . unclassified . 6827 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lah4_polyhistidine_peptide_monomer _Entity.Sf_category entity _Entity.Sf_framecode lah4_polyhistidine_peptide_monomer _Entity.Entry_ID 6827 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name lah4 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details ; c-terminal alanine amidated Fmoc-synthesis ; _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 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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 . . . . 6827 1 2 no BMRB 16333 . LAH4 . . . . . 96.15 26 100.00 100.00 1.02e-02 . . . . 6827 1 3 no BMRB 6547 . lah4 . . . . . 96.15 26 100.00 100.00 9.91e-03 . . . . 6827 1 4 no BMRB 6886 . lah4 . . . . . 96.15 26 100.00 100.00 1.02e-02 . . . . 6827 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 . . . . 6827 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 . . . . 6827 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 . 6827 1 2 . LYS . 6827 1 3 . ALA . 6827 1 4 . LEU . 6827 1 5 . LEU . 6827 1 6 . ALA . 6827 1 7 . LEU . 6827 1 8 . ALA . 6827 1 9 . LEU . 6827 1 10 . HIS . 6827 1 11 . HIS . 6827 1 12 . LEU . 6827 1 13 . ALA . 6827 1 14 . HIS . 6827 1 15 . LEU . 6827 1 16 . ALA . 6827 1 17 . LEU . 6827 1 18 . HIS . 6827 1 19 . LEU . 6827 1 20 . ALA . 6827 1 21 . LEU . 6827 1 22 . ALA . 6827 1 23 . LEU . 6827 1 24 . LYS . 6827 1 25 . LYS . 6827 1 26 . ALA . 6827 1 27 . NH2 . 6827 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 6827 1 . LYS 2 2 6827 1 . ALA 3 3 6827 1 . LEU 4 4 6827 1 . LEU 5 5 6827 1 . ALA 6 6 6827 1 . LEU 7 7 6827 1 . ALA 8 8 6827 1 . LEU 9 9 6827 1 . HIS 10 10 6827 1 . HIS 11 11 6827 1 . LEU 12 12 6827 1 . ALA 13 13 6827 1 . HIS 14 14 6827 1 . LEU 15 15 6827 1 . ALA 16 16 6827 1 . LEU 17 17 6827 1 . HIS 18 18 6827 1 . LEU 19 19 6827 1 . ALA 20 20 6827 1 . LEU 21 21 6827 1 . ALA 22 22 6827 1 . LEU 23 23 6827 1 . LYS 24 24 6827 1 . LYS 25 25 6827 1 . ALA 26 26 6827 1 . NH2 27 27 6827 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 6827 _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_polyhistidine_peptide_monomer . . . no . unclassified . . Unclassified 'Not applicable' unclassified unclassified . . . . . . . . . . . . . . . . . . . . . 6827 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 6827 _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_polyhistidine_peptide_monomer . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6827 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 6827 _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 Mon Aug 29 13:08:09 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 6827 NH2 N SMILES ACDLabs 10.04 6827 NH2 [NH2] SMILES CACTVS 3.341 6827 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 6827 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 6827 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6827 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 6827 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 6827 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6827 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 . 6827 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 6827 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 6827 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 . 6827 NH2 2 . SING N HN2 no N 2 . 6827 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6827 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 50%TFE-PBS _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 lah4 . 1 $assembly 1 $lah4_polyhistidine_peptide_monomer . . 2 . . mM . . . . 6827 1 2 TFE-PBS . . . . . . . 50 . . % . . . . 6827 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6827 _Sample_condition_list.ID 1 _Sample_condition_list.Details 50%TFE-PBS loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.8 0.2 pH 6827 1 temperature 317 3 K 6827 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6827 _Software.ID 1 _Software.Name ccnmr _Software.Version . _Software.Details 'ref: cieslar et al (1993) J.Magn.Res.B101, 97-101.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_DRX_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode DRX_500MHz_spectrometer _NMR_spectrometer.Entry_ID 6827 _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_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6827 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $DRX_500MHz_spectrometer . . . . . . . . . . . . . . . . 6827 1 2 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $DRX_500MHz_spectrometer . . . . . . . . . . . . . . . . 6827 1 3 ROESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $DRX_500MHz_spectrometer . . . . . . . . . . . . . . . . 6827 1 4 COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $DRX_500MHz_spectrometer . . . . . . . . . . . . . . . . 6827 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6827 _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 . . . . . . . . . 6827 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6827 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _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 TOCSY' 1 $sample_1 isotropic 6827 1 2 NOESY 1 $sample_1 isotropic 6827 1 3 ROESY 1 $sample_1 isotropic 6827 1 4 COSY 1 $sample_1 isotropic 6827 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 3 3 ALA HA H 1 4.332 0.02 . 1 . . . . 3 ALA HA . 6827 1 2 . 1 1 3 3 ALA HB1 H 1 1.571 0.02 . 1 . . . . 3 ALA HB . 6827 1 3 . 1 1 3 3 ALA HB2 H 1 1.571 0.02 . 1 . . . . 3 ALA HB . 6827 1 4 . 1 1 3 3 ALA HB3 H 1 1.571 0.02 . 1 . . . . 3 ALA HB . 6827 1 5 . 1 1 4 4 LEU H H 1 7.553 0.02 . 1 . . . . 4 LEU H . 6827 1 6 . 1 1 4 4 LEU HA H 1 4.371 0.02 . 1 . . . . 4 LEU HA . 6827 1 7 . 1 1 4 4 LEU HB2 H 1 1.903 0.02 . 2 . . . . 4 LEU HB2 . 6827 1 8 . 1 1 4 4 LEU HB3 H 1 1.858 0.02 . 2 . . . . 4 LEU HB3 . 6827 1 9 . 1 1 4 4 LEU HD11 H 1 1.134 0.02 . 1 . . . . 4 LEU HD1 . 6827 1 10 . 1 1 4 4 LEU HD12 H 1 1.134 0.02 . 1 . . . . 4 LEU HD1 . 6827 1 11 . 1 1 4 4 LEU HD13 H 1 1.134 0.02 . 1 . . . . 4 LEU HD1 . 6827 1 12 . 1 1 4 4 LEU HD21 H 1 1.059 0.02 . 1 . . . . 4 LEU HD2 . 6827 1 13 . 1 1 4 4 LEU HD22 H 1 1.059 0.02 . 1 . . . . 4 LEU HD2 . 6827 1 14 . 1 1 4 4 LEU HD23 H 1 1.059 0.02 . 1 . . . . 4 LEU HD2 . 6827 1 15 . 1 1 5 5 LEU H H 1 7.729 0.02 . 1 . . . . 5 LEU H . 6827 1 16 . 1 1 5 5 LEU HA H 1 4.303 0.02 . 1 . . . . 5 LEU HA . 6827 1 17 . 1 1 5 5 LEU HB2 H 1 2.049 0.02 . 2 . . . . 5 LEU HB2 . 6827 1 18 . 1 1 5 5 LEU HB3 H 1 1.896 0.02 . 2 . . . . 5 LEU HB3 . 6827 1 19 . 1 1 5 5 LEU HG H 1 1.792 0.02 . 1 . . . . 5 LEU HG . 6827 1 20 . 1 1 5 5 LEU HD11 H 1 1.106 0.02 . 1 . . . . 5 LEU HD1 . 6827 1 21 . 1 1 5 5 LEU HD12 H 1 1.106 0.02 . 1 . . . . 5 LEU HD1 . 6827 1 22 . 1 1 5 5 LEU HD13 H 1 1.106 0.02 . 1 . . . . 5 LEU HD1 . 6827 1 23 . 1 1 5 5 LEU HD21 H 1 1.056 0.02 . 1 . . . . 5 LEU HD2 . 6827 1 24 . 1 1 5 5 LEU HD22 H 1 1.056 0.02 . 1 . . . . 5 LEU HD2 . 6827 1 25 . 1 1 5 5 LEU HD23 H 1 1.056 0.02 . 1 . . . . 5 LEU HD2 . 6827 1 26 . 1 1 6 6 ALA H H 1 8.009 0.02 . 9 . . . . 6 ALA H . 6827 1 27 . 1 1 6 6 ALA HA H 1 4.231 0.02 . 9 . . . . 6 ALA HA . 6827 1 28 . 1 1 6 6 ALA HB1 H 1 1.654 0.02 . 1 . . . . 6 ALA HB . 6827 1 29 . 1 1 6 6 ALA HB2 H 1 1.654 0.02 . 1 . . . . 6 ALA HB . 6827 1 30 . 1 1 6 6 ALA HB3 H 1 1.654 0.02 . 1 . . . . 6 ALA HB . 6827 1 31 . 1 1 7 7 LEU H H 1 7.889 0.02 . 1 . . . . 7 LEU H . 6827 1 32 . 1 1 7 7 LEU HA H 1 4.311 0.02 . 9 . . . . 7 LEU HA . 6827 1 33 . 1 1 7 7 LEU HB2 H 1 2.032 0.02 . 2 . . . . 7 LEU HB2 . 6827 1 34 . 1 1 7 7 LEU HG H 1 1.908 0.02 . 1 . . . . 7 LEU HG . 6827 1 35 . 1 1 7 7 LEU HD11 H 1 1.088 0.02 . 1 . . . . 7 LEU HD1 . 6827 1 36 . 1 1 7 7 LEU HD12 H 1 1.088 0.02 . 1 . . . . 7 LEU HD1 . 6827 1 37 . 1 1 7 7 LEU HD13 H 1 1.088 0.02 . 1 . . . . 7 LEU HD1 . 6827 1 38 . 1 1 7 7 LEU HD21 H 1 1.038 0.02 . 1 . . . . 7 LEU HD2 . 6827 1 39 . 1 1 7 7 LEU HD22 H 1 1.038 0.02 . 1 . . . . 7 LEU HD2 . 6827 1 40 . 1 1 7 7 LEU HD23 H 1 1.038 0.02 . 1 . . . . 7 LEU HD2 . 6827 1 41 . 1 1 8 8 ALA H H 1 8.353 0.02 . 9 . . . . 8 ALA H . 6827 1 42 . 1 1 8 8 ALA HA H 1 4.320 0.02 . 9 . . . . 8 ALA HA . 6827 1 43 . 1 1 8 8 ALA HB1 H 1 1.725 0.02 . 1 . . . . 8 ALA HB . 6827 1 44 . 1 1 8 8 ALA HB2 H 1 1.725 0.02 . 1 . . . . 8 ALA HB . 6827 1 45 . 1 1 8 8 ALA HB3 H 1 1.725 0.02 . 1 . . . . 8 ALA HB . 6827 1 46 . 1 1 9 9 LEU H H 1 8.592 0.02 . 9 . . . . 9 LEU H . 6827 1 47 . 1 1 9 9 LEU HA H 1 4.318 0.02 . 9 . . . . 9 LEU HA . 6827 1 48 . 1 1 9 9 LEU HB2 H 1 1.976 0.02 . 2 . . . . 9 LEU HB2 . 6827 1 49 . 1 1 9 9 LEU HG H 1 1.802 0.02 . 1 . . . . 9 LEU HG . 6827 1 50 . 1 1 9 9 LEU HD11 H 1 1.043 0.02 . 2 . . . . 9 LEU HD1 . 6827 1 51 . 1 1 9 9 LEU HD12 H 1 1.043 0.02 . 2 . . . . 9 LEU HD1 . 6827 1 52 . 1 1 9 9 LEU HD13 H 1 1.043 0.02 . 2 . . . . 9 LEU HD1 . 6827 1 53 . 1 1 10 10 HIS H H 1 8.253 0.02 . 9 . . . . 10 HIS H . 6827 1 54 . 1 1 10 10 HIS HA H 1 4.457 0.02 . 1 . . . . 10 HIS HA . 6827 1 55 . 1 1 10 10 HIS HB2 H 1 3.464 0.02 . 2 . . . . 10 HIS HB2 . 6827 1 56 . 1 1 10 10 HIS HD2 H 1 7.009 0.02 . 1 . . . . 10 HIS HD2 . 6827 1 57 . 1 1 10 10 HIS HE1 H 1 7.878 0.02 . 9 . . . . 10 HIS HE1 . 6827 1 58 . 1 1 11 11 HIS H H 1 8.460 0.02 . 9 . . . . 11 HIS H . 6827 1 59 . 1 1 11 11 HIS HA H 1 4.560 0.02 . 1 . . . . 11 HIS HA . 6827 1 60 . 1 1 11 11 HIS HB2 H 1 3.474 0.02 . 2 . . . . 11 HIS HB2 . 6827 1 61 . 1 1 11 11 HIS HD2 H 1 7.104 0.02 . 1 . . . . 11 HIS HD2 . 6827 1 62 . 1 1 11 11 HIS HE1 H 1 7.840 0.02 . 1 . . . . 11 HIS HE1 . 6827 1 63 . 1 1 12 12 LEU H H 1 8.677 0.02 . 1 . . . . 12 LEU H . 6827 1 64 . 1 1 12 12 LEU HA H 1 4.267 0.02 . 1 . . . . 12 LEU HA . 6827 1 65 . 1 1 12 12 LEU HB2 H 1 2.042 0.02 . 2 . . . . 12 LEU HB2 . 6827 1 66 . 1 1 12 12 LEU HG H 1 1.865 0.02 . 1 . . . . 12 LEU HG . 6827 1 67 . 1 1 12 12 LEU HD11 H 1 1.081 0.02 . 2 . . . . 12 LEU HD1 . 6827 1 68 . 1 1 12 12 LEU HD12 H 1 1.081 0.02 . 2 . . . . 12 LEU HD1 . 6827 1 69 . 1 1 12 12 LEU HD13 H 1 1.081 0.02 . 2 . . . . 12 LEU HD1 . 6827 1 70 . 1 1 13 13 ALA H H 1 8.456 0.02 . 9 . . . . 13 ALA H . 6827 1 71 . 1 1 13 13 ALA HA H 1 4.217 0.02 . 1 . . . . 13 ALA HA . 6827 1 72 . 1 1 13 13 ALA HB1 H 1 1.608 0.02 . 1 . . . . 13 ALA HB . 6827 1 73 . 1 1 13 13 ALA HB2 H 1 1.608 0.02 . 1 . . . . 13 ALA HB . 6827 1 74 . 1 1 13 13 ALA HB3 H 1 1.608 0.02 . 1 . . . . 13 ALA HB . 6827 1 75 . 1 1 14 14 HIS H H 1 7.976 0.02 . 9 . . . . 14 HIS H . 6827 1 76 . 1 1 14 14 HIS HA H 1 4.429 0.02 . 1 . . . . 14 HIS HA . 6827 1 77 . 1 1 14 14 HIS HB2 H 1 3.405 0.02 . 1 . . . . 14 HIS HB2 . 6827 1 78 . 1 1 14 14 HIS HB3 H 1 3.351 0.02 . 1 . . . . 14 HIS HB3 . 6827 1 79 . 1 1 14 14 HIS HD2 H 1 7.085 0.02 . 1 . . . . 14 HIS HD2 . 6827 1 80 . 1 1 14 14 HIS HE1 H 1 7.808 0.02 . 1 . . . . 14 HIS HE1 . 6827 1 81 . 1 1 15 15 LEU H H 1 8.343 0.02 . 9 . . . . 15 LEU H . 6827 1 82 . 1 1 15 15 LEU HA H 1 4.277 0.02 . 9 . . . . 15 LEU HA . 6827 1 83 . 1 1 15 15 LEU HB2 H 1 1.945 0.02 . 2 . . . . 15 LEU HB2 . 6827 1 84 . 1 1 15 15 LEU HG H 1 1.824 0.02 . 1 . . . . 15 LEU HG . 6827 1 85 . 1 1 15 15 LEU HD11 H 1 1.040 0.02 . 2 . . . . 15 LEU HD1 . 6827 1 86 . 1 1 15 15 LEU HD12 H 1 1.040 0.02 . 2 . . . . 15 LEU HD1 . 6827 1 87 . 1 1 15 15 LEU HD13 H 1 1.040 0.02 . 2 . . . . 15 LEU HD1 . 6827 1 88 . 1 1 16 16 ALA H H 1 8.597 0.02 . 1 . . . . 16 ALA H . 6827 1 89 . 1 1 16 16 ALA HA H 1 4.179 0.02 . 1 . . . . 16 ALA HA . 6827 1 90 . 1 1 16 16 ALA HB1 H 1 1.651 0.02 . 1 . . . . 16 ALA HB . 6827 1 91 . 1 1 16 16 ALA HB2 H 1 1.651 0.02 . 1 . . . . 16 ALA HB . 6827 1 92 . 1 1 16 16 ALA HB3 H 1 1.651 0.02 . 1 . . . . 16 ALA HB . 6827 1 93 . 1 1 17 17 LEU H H 1 7.996 0.02 . 9 . . . . 17 LEU H . 6827 1 94 . 1 1 17 17 LEU HA H 1 4.275 0.02 . 9 . . . . 17 LEU HA . 6827 1 95 . 1 1 17 17 LEU HB2 H 1 1.874 0.02 . 2 . . . . 17 LEU HB2 . 6827 1 96 . 1 1 17 17 LEU HG H 1 1.791 0.02 . 1 . . . . 17 LEU HG . 6827 1 97 . 1 1 17 17 LEU HD11 H 1 0.998 0.02 . 2 . . . . 17 LEU HD1 . 6827 1 98 . 1 1 17 17 LEU HD12 H 1 0.998 0.02 . 2 . . . . 17 LEU HD1 . 6827 1 99 . 1 1 17 17 LEU HD13 H 1 0.998 0.02 . 2 . . . . 17 LEU HD1 . 6827 1 100 . 1 1 18 18 HIS H H 1 8.107 0.02 . 1 . . . . 18 HIS H . 6827 1 101 . 1 1 18 18 HIS HA H 1 4.315 0.02 . 9 . . . . 18 HIS HA . 6827 1 102 . 1 1 18 18 HIS HB2 H 1 3.409 0.02 . 1 . . . . 18 HIS HB2 . 6827 1 103 . 1 1 18 18 HIS HB3 H 1 3.356 0.02 . 1 . . . . 18 HIS HB3 . 6827 1 104 . 1 1 18 18 HIS HD2 H 1 7.050 0.02 . 1 . . . . 18 HIS HD2 . 6827 1 105 . 1 1 18 18 HIS HE1 H 1 7.831 0.02 . 1 . . . . 18 HIS HE1 . 6827 1 106 . 1 1 19 19 LEU H H 1 8.585 0.02 . 9 . . . . 19 LEU H . 6827 1 107 . 1 1 19 19 LEU HA H 1 4.269 0.02 . 9 . . . . 19 LEU HA . 6827 1 108 . 1 1 19 19 LEU HB2 H 1 2.043 0.02 . 2 . . . . 19 LEU HB2 . 6827 1 109 . 1 1 19 19 LEU HG H 1 1.721 0.02 . 1 . . . . 19 LEU HG . 6827 1 110 . 1 1 19 19 LEU HD11 H 1 1.045 0.02 . 2 . . . . 19 LEU HD1 . 6827 1 111 . 1 1 19 19 LEU HD12 H 1 1.045 0.02 . 2 . . . . 19 LEU HD1 . 6827 1 112 . 1 1 19 19 LEU HD13 H 1 1.045 0.02 . 2 . . . . 19 LEU HD1 . 6827 1 113 . 1 1 20 20 ALA H H 1 8.269 0.02 . 9 . . . . 20 ALA H . 6827 1 114 . 1 1 20 20 ALA HA H 1 4.182 0.02 . 9 . . . . 20 ALA HA . 6827 1 115 . 1 1 20 20 ALA HB1 H 1 1.676 0.02 . 9 . . . . 20 ALA HB . 6827 1 116 . 1 1 20 20 ALA HB2 H 1 1.676 0.02 . 9 . . . . 20 ALA HB . 6827 1 117 . 1 1 20 20 ALA HB3 H 1 1.676 0.02 . 9 . . . . 20 ALA HB . 6827 1 118 . 1 1 21 21 LEU H H 1 8.258 0.02 . 9 . . . . 21 LEU H . 6827 1 119 . 1 1 21 21 LEU HA H 1 4.217 0.02 . 9 . . . . 21 LEU HA . 6827 1 120 . 1 1 21 21 LEU HB2 H 1 2.021 0.02 . 2 . . . . 21 LEU HB2 . 6827 1 121 . 1 1 21 21 LEU HG H 1 1.646 0.02 . 9 . . . . 21 LEU HG . 6827 1 122 . 1 1 21 21 LEU HD11 H 1 0.997 0.02 . 2 . . . . 21 LEU HD1 . 6827 1 123 . 1 1 21 21 LEU HD12 H 1 0.997 0.02 . 2 . . . . 21 LEU HD1 . 6827 1 124 . 1 1 21 21 LEU HD13 H 1 0.997 0.02 . 2 . . . . 21 LEU HD1 . 6827 1 125 . 1 1 22 22 ALA H H 1 7.874 0.02 . 1 . . . . 22 ALA H . 6827 1 126 . 1 1 22 22 ALA HA H 1 4.291 0.02 . 9 . . . . 22 ALA HA . 6827 1 127 . 1 1 22 22 ALA HB1 H 1 1.660 0.02 . 1 . . . . 22 ALA HB . 6827 1 128 . 1 1 22 22 ALA HB2 H 1 1.660 0.02 . 1 . . . . 22 ALA HB . 6827 1 129 . 1 1 22 22 ALA HB3 H 1 1.660 0.02 . 1 . . . . 22 ALA HB . 6827 1 130 . 1 1 23 23 LEU H H 1 8.426 0.02 . 1 . . . . 23 LEU H . 6827 1 131 . 1 1 23 23 LEU HA H 1 4.294 0.02 . 1 . . . . 23 LEU HA . 6827 1 132 . 1 1 23 23 LEU HB2 H 1 2.042 0.02 . 2 . . . . 23 LEU HB2 . 6827 1 133 . 1 1 23 23 LEU HG H 1 1.694 0.02 . 1 . . . . 23 LEU HG . 6827 1 134 . 1 1 23 23 LEU HD11 H 1 1.022 0.02 . 2 . . . . 23 LEU HD1 . 6827 1 135 . 1 1 23 23 LEU HD12 H 1 1.022 0.02 . 2 . . . . 23 LEU HD1 . 6827 1 136 . 1 1 23 23 LEU HD13 H 1 1.022 0.02 . 2 . . . . 23 LEU HD1 . 6827 1 137 . 1 1 24 24 LYS H H 1 8.067 0.02 . 1 . . . . 24 LYS H . 6827 1 138 . 1 1 24 24 LYS HA H 1 4.284 0.02 . 1 . . . . 24 LYS HA . 6827 1 139 . 1 1 24 24 LYS HB2 H 1 2.150 0.02 . 1 . . . . 24 LYS HB2 . 6827 1 140 . 1 1 24 24 LYS HG2 H 1 1.709 0.02 . 1 . . . . 24 LYS HG2 . 6827 1 141 . 1 1 24 24 LYS HG3 H 1 1.665 0.02 . 1 . . . . 24 LYS HG3 . 6827 1 142 . 1 1 24 24 LYS HD2 H 1 1.866 0.02 . 2 . . . . 24 LYS HD2 . 6827 1 143 . 1 1 24 24 LYS HE2 H 1 3.151 0.02 . 2 . . . . 24 LYS HE2 . 6827 1 144 . 1 1 25 25 LYS H H 1 8.124 0.02 . 1 . . . . 25 LYS H . 6827 1 145 . 1 1 25 25 LYS HA H 1 4.332 0.02 . 1 . . . . 25 LYS HA . 6827 1 146 . 1 1 25 25 LYS HB2 H 1 2.075 0.02 . 2 . . . . 25 LYS HB2 . 6827 1 147 . 1 1 25 25 LYS HG2 H 1 1.716 0.02 . 1 . . . . 25 LYS HG2 . 6827 1 148 . 1 1 25 25 LYS HG3 H 1 1.653 0.02 . 1 . . . . 25 LYS HG3 . 6827 1 149 . 1 1 25 25 LYS HD2 H 1 1.861 0.02 . 2 . . . . 25 LYS HD2 . 6827 1 150 . 1 1 25 25 LYS HE2 H 1 3.148 0.02 . 2 . . . . 25 LYS HE2 . 6827 1 151 . 1 1 26 26 ALA H H 1 7.974 0.02 . 9 . . . . 26 ALA H . 6827 1 152 . 1 1 26 26 ALA HA H 1 4.388 0.02 . 9 . . . . 26 ALA HA . 6827 1 153 . 1 1 26 26 ALA HB1 H 1 1.632 0.02 . 1 . . . . 26 ALA HB . 6827 1 154 . 1 1 26 26 ALA HB2 H 1 1.632 0.02 . 1 . . . . 26 ALA HB . 6827 1 155 . 1 1 26 26 ALA HB3 H 1 1.632 0.02 . 1 . . . . 26 ALA HB . 6827 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 46 6827 1 1 106 6827 1 2 47 6827 1 2 107 6827 1 3 50 6827 1 3 51 6827 1 3 52 6827 1 3 110 6827 1 3 111 6827 1 3 112 6827 1 stop_ save_