data_17281 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17281 _Entry.Title ; Conformational and membrane interactins studies of antimicrobial peptide Alyteserin-1C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-11-03 _Entry.Accession_date 2010-11-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Anuhsa Subasinghage . P. . 17281 2 Chandralal Hewage . M. . 17281 3 Michael Conlon . . . 17281 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 17281 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha helix' . 17281 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17281 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 140 17281 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-06-24 2010-11-03 update BMRB 'update entry citation' 17281 1 . . 2011-05-18 2010-11-03 oirginal author 'original release' 17281 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L5R 'BMRB Entry Tracking System' 17281 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17281 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21565166 _Citation.Full_citation . _Citation.Title 'Conformational and membrane interaction studies of the antimicrobial peptide alyteserin-1c and its analogue [E4K]alyteserin-1c.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1808 _Citation.Journal_issue 8 _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 1975 _Citation.Page_last 1984 _Citation.Year 2011 _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 Anusha Subasinghage . P. . 17281 1 2 Donal Conlon . . . 17281 1 3 'J. Michael' Hewage . . . 17281 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17281 _Assembly.ID 1 _Assembly.Name Alyteserin-1C _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Alyteserin-1C 1 $Alyteserin-1C A . yes native no no . . . 17281 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Alyteserin-1C _Entity.Sf_category entity _Entity.Sf_framecode Alyteserin-1C _Entity.Entry_ID 17281 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Alyteserin-1C _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GLKEIFKAGLGSLVKGIAAH VAS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2270.737 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2L5R . "Conformational And Membrane Interactins Studies Of Antimicrobial Peptide Alyteserin-1c" . . . . . 100.00 23 100.00 100.00 7.73e-05 . . . . 17281 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 . GLY . 17281 1 2 . LEU . 17281 1 3 . LYS . 17281 1 4 . GLU . 17281 1 5 . ILE . 17281 1 6 . PHE . 17281 1 7 . LYS . 17281 1 8 . ALA . 17281 1 9 . GLY . 17281 1 10 . LEU . 17281 1 11 . GLY . 17281 1 12 . SER . 17281 1 13 . LEU . 17281 1 14 . VAL . 17281 1 15 . LYS . 17281 1 16 . GLY . 17281 1 17 . ILE . 17281 1 18 . ALA . 17281 1 19 . ALA . 17281 1 20 . HIS . 17281 1 21 . VAL . 17281 1 22 . ALA . 17281 1 23 . SER . 17281 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 . GLY 1 1 17281 1 . LEU 2 2 17281 1 . LYS 3 3 17281 1 . GLU 4 4 17281 1 . ILE 5 5 17281 1 . PHE 6 6 17281 1 . LYS 7 7 17281 1 . ALA 8 8 17281 1 . GLY 9 9 17281 1 . LEU 10 10 17281 1 . GLY 11 11 17281 1 . SER 12 12 17281 1 . LEU 13 13 17281 1 . VAL 14 14 17281 1 . LYS 15 15 17281 1 . GLY 16 16 17281 1 . ILE 17 17 17281 1 . ALA 18 18 17281 1 . ALA 19 19 17281 1 . HIS 20 20 17281 1 . VAL 21 21 17281 1 . ALA 22 22 17281 1 . SER 23 23 17281 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 17281 _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 $Alyteserin-1C . 8443 organism . 'Alytes obstetricans' 'midwife toad' . . Eukaryota Metazoa Alytes obstetricans . . . . . . . . . . . . . . . . . . . . . 17281 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 17281 _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 $Alyteserin-1C . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17281 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17281 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'DHPC was used as micelles' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DHPC 'natural abundance' . . . . . . 290 . . mM . . . . 17281 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17281 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17281 1 4 Alyteserin-1C 'natural abundance' . . 1 $Alyteserin-1C . . 1.54 . . mm . . . . 17281 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17281 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 . pH 17281 1 pressure 1 . atm 17281 1 temperature 307 . K 17281 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17281 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17281 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17281 1 'data analysis' 17281 1 processing 17281 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17281 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17281 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17281 2 'peak picking' 17281 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17281 _Software.ID 3 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17281 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17281 3 stop_ save_ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 17281 _Software.ID 4 _Software.Name SYBYL _Software.Version 6.8.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 17281 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17281 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17281 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17281 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 17281 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 17281 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17281 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17281 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17281 _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 0.00 internal direct 1.000000000 . . . . . . . . . 17281 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17281 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 17281 1 2 '2D 1H-1H NOESY' . . . 17281 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 17281 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 GLY HA2 H 1 4.082 0.000 . 2 . . . . 1 G HA2 . 17281 1 2 . 1 1 1 1 GLY HA3 H 1 3.979 0.000 . 2 . . . . 1 G HA3 . 17281 1 3 . 1 1 2 2 LEU H H 1 9.112 0.000 . 1 . . . . 2 L H . 17281 1 4 . 1 1 2 2 LEU HA H 1 4.137 0.004 . 1 . . . . 2 L HA . 17281 1 5 . 1 1 2 2 LEU HB2 H 1 1.780 0.001 . 2 . . . . 2 L QB . 17281 1 6 . 1 1 2 2 LEU HB3 H 1 1.780 0.001 . 2 . . . . 2 L QB . 17281 1 7 . 1 1 2 2 LEU HD11 H 1 0.993 0.000 . 2 . . . . 2 L QD1 . 17281 1 8 . 1 1 2 2 LEU HD12 H 1 0.993 0.000 . 2 . . . . 2 L QD1 . 17281 1 9 . 1 1 2 2 LEU HD13 H 1 0.993 0.000 . 2 . . . . 2 L QD1 . 17281 1 10 . 1 1 2 2 LEU HD21 H 1 0.934 0.000 . 2 . . . . 2 L QD2 . 17281 1 11 . 1 1 2 2 LEU HD22 H 1 0.934 0.000 . 2 . . . . 2 L QD2 . 17281 1 12 . 1 1 2 2 LEU HD23 H 1 0.934 0.000 . 2 . . . . 2 L QD2 . 17281 1 13 . 1 1 2 2 LEU HG H 1 1.618 0.002 . 1 . . . . 2 L HG . 17281 1 14 . 1 1 3 3 LYS H H 1 8.819 0.002 . 1 . . . . 3 K H . 17281 1 15 . 1 1 3 3 LYS HA H 1 4.045 0.002 . 1 . . . . 3 K HA . 17281 1 16 . 1 1 3 3 LYS HB2 H 1 1.914 0.000 . 2 . . . . 3 K HB2 . 17281 1 17 . 1 1 3 3 LYS HB3 H 1 1.849 0.000 . 2 . . . . 3 K HB3 . 17281 1 18 . 1 1 3 3 LYS HG2 H 1 1.561 0.000 . 2 . . . . 3 K HG2 . 17281 1 19 . 1 1 3 3 LYS HG3 H 1 1.448 0.000 . 2 . . . . 3 K HG3 . 17281 1 20 . 1 1 4 4 GLU H H 1 8.068 0.001 . 1 . . . . 4 E H . 17281 1 21 . 1 1 4 4 GLU HA H 1 4.107 0.002 . 1 . . . . 4 E HA . 17281 1 22 . 1 1 4 4 GLU HB2 H 1 2.281 0.002 . 2 . . . . 4 E HB2 . 17281 1 23 . 1 1 4 4 GLU HB3 H 1 2.104 0.004 . 2 . . . . 4 E HB3 . 17281 1 24 . 1 1 4 4 GLU HG2 H 1 2.628 0.000 . 2 . . . . 4 E HG2 . 17281 1 25 . 1 1 4 4 GLU HG3 H 1 2.368 0.000 . 2 . . . . 4 E HG3 . 17281 1 26 . 1 1 5 5 ILE H H 1 7.890 0.002 . 1 . . . . 5 I H . 17281 1 27 . 1 1 5 5 ILE HA H 1 3.916 0.003 . 1 . . . . 5 I HA . 17281 1 28 . 1 1 5 5 ILE HB H 1 1.949 0.003 . 1 . . . . 5 I HB . 17281 1 29 . 1 1 5 5 ILE HG12 H 1 1.668 0.000 . 2 . . . . 5 I HG12 . 17281 1 30 . 1 1 5 5 ILE HG13 H 1 1.220 0.000 . 2 . . . . 5 I HG13 . 17281 1 31 . 1 1 5 5 ILE HG21 H 1 0.819 0.002 . 1 . . . . 5 I QG2 . 17281 1 32 . 1 1 5 5 ILE HG22 H 1 0.819 0.002 . 1 . . . . 5 I QG2 . 17281 1 33 . 1 1 5 5 ILE HG23 H 1 0.819 0.002 . 1 . . . . 5 I QG2 . 17281 1 34 . 1 1 6 6 PHE H H 1 8.284 0.002 . 1 . . . . 6 F H . 17281 1 35 . 1 1 6 6 PHE HA H 1 4.398 0.002 . 1 . . . . 6 F HA . 17281 1 36 . 1 1 6 6 PHE HB2 H 1 3.183 0.002 . 2 . . . . 6 F QB . 17281 1 37 . 1 1 6 6 PHE HB3 H 1 3.183 0.002 . 2 . . . . 6 F QB . 17281 1 38 . 1 1 6 6 PHE HD1 H 1 7.275 0.000 . 3 . . . . 6 F QD . 17281 1 39 . 1 1 6 6 PHE HD2 H 1 7.275 0.000 . 3 . . . . 6 F QD . 17281 1 40 . 1 1 7 7 LYS H H 1 8.235 0.002 . 1 . . . . 7 K H . 17281 1 41 . 1 1 7 7 LYS HA H 1 4.010 0.002 . 1 . . . . 7 K HA . 17281 1 42 . 1 1 7 7 LYS HB2 H 1 1.977 0.004 . 2 . . . . 7 K QB . 17281 1 43 . 1 1 7 7 LYS HB3 H 1 1.977 0.004 . 2 . . . . 7 K QB . 17281 1 44 . 1 1 8 8 ALA H H 1 8.042 0.001 . 1 . . . . 8 A H . 17281 1 45 . 1 1 8 8 ALA HA H 1 4.306 0.002 . 1 . . . . 8 A HA . 17281 1 46 . 1 1 8 8 ALA HB1 H 1 1.553 0.000 . 1 . . . . 8 A QB . 17281 1 47 . 1 1 8 8 ALA HB2 H 1 1.553 0.000 . 1 . . . . 8 A QB . 17281 1 48 . 1 1 8 8 ALA HB3 H 1 1.553 0.000 . 1 . . . . 8 A QB . 17281 1 49 . 1 1 9 9 GLY H H 1 8.269 0.003 . 1 . . . . 9 G H . 17281 1 50 . 1 1 9 9 GLY HA2 H 1 4.001 0.000 . 2 . . . . 9 G HA2 . 17281 1 51 . 1 1 9 9 GLY HA3 H 1 3.895 0.007 . 2 . . . . 9 G HA3 . 17281 1 52 . 1 1 10 10 LEU H H 1 8.378 0.002 . 1 . . . . 10 L H . 17281 1 53 . 1 1 10 10 LEU HA H 1 4.146 0.001 . 1 . . . . 10 L HA . 17281 1 54 . 1 1 10 10 LEU HB2 H 1 1.726 0.000 . 2 . . . . 10 L QB . 17281 1 55 . 1 1 10 10 LEU HB3 H 1 1.726 0.000 . 2 . . . . 10 L QB . 17281 1 56 . 1 1 10 10 LEU HD11 H 1 0.888 0.000 . 2 . . . . 10 L QD1 . 17281 1 57 . 1 1 10 10 LEU HD12 H 1 0.888 0.000 . 2 . . . . 10 L QD1 . 17281 1 58 . 1 1 10 10 LEU HD13 H 1 0.888 0.000 . 2 . . . . 10 L QD1 . 17281 1 59 . 1 1 10 10 LEU HD21 H 1 0.852 0.000 . 2 . . . . 10 L QD2 . 17281 1 60 . 1 1 10 10 LEU HD22 H 1 0.852 0.000 . 2 . . . . 10 L QD2 . 17281 1 61 . 1 1 10 10 LEU HD23 H 1 0.852 0.000 . 2 . . . . 10 L QD2 . 17281 1 62 . 1 1 10 10 LEU HG H 1 1.627 0.000 . 1 . . . . 10 L HG . 17281 1 63 . 1 1 11 11 GLY H H 1 8.508 0.001 . 1 . . . . 11 G H . 17281 1 64 . 1 1 11 11 GLY HA2 H 1 4.007 0.004 . 2 . . . . 11 G HA2 . 17281 1 65 . 1 1 11 11 GLY HA3 H 1 3.745 0.003 . 2 . . . . 11 G HA3 . 17281 1 66 . 1 1 12 12 SER H H 1 8.083 0.001 . 1 . . . . 12 S H . 17281 1 67 . 1 1 12 12 SER HA H 1 4.296 0.001 . 1 . . . . 12 S HA . 17281 1 68 . 1 1 12 12 SER HB2 H 1 4.029 0.001 . 2 . . . . 12 S HB2 . 17281 1 69 . 1 1 12 12 SER HB3 H 1 3.993 0.003 . 2 . . . . 12 S HB3 . 17281 1 70 . 1 1 13 13 LEU H H 1 7.967 0.001 . 1 . . . . 13 L H . 17281 1 71 . 1 1 13 13 LEU HA H 1 4.233 0.001 . 1 . . . . 13 L HA . 17281 1 72 . 1 1 13 13 LEU HB2 H 1 1.852 0.004 . 2 . . . . 13 L QB . 17281 1 73 . 1 1 13 13 LEU HB3 H 1 1.852 0.004 . 2 . . . . 13 L QB . 17281 1 74 . 1 1 13 13 LEU HD11 H 1 0.942 0.003 . 2 . . . . 13 L QD1 . 17281 1 75 . 1 1 13 13 LEU HD12 H 1 0.942 0.003 . 2 . . . . 13 L QD1 . 17281 1 76 . 1 1 13 13 LEU HD13 H 1 0.942 0.003 . 2 . . . . 13 L QD1 . 17281 1 77 . 1 1 13 13 LEU HD21 H 1 0.888 0.000 . 2 . . . . 13 L QD2 . 17281 1 78 . 1 1 13 13 LEU HD22 H 1 0.888 0.000 . 2 . . . . 13 L QD2 . 17281 1 79 . 1 1 13 13 LEU HD23 H 1 0.888 0.000 . 2 . . . . 13 L QD2 . 17281 1 80 . 1 1 13 13 LEU HG H 1 1.739 0.002 . 1 . . . . 13 L HG . 17281 1 81 . 1 1 14 14 VAL H H 1 8.167 0.001 . 1 . . . . 14 V H . 17281 1 82 . 1 1 14 14 VAL HA H 1 3.690 0.001 . 1 . . . . 14 V HA . 17281 1 83 . 1 1 14 14 VAL HB H 1 2.248 0.001 . 1 . . . . 14 V HB . 17281 1 84 . 1 1 14 14 VAL HG11 H 1 1.070 0.000 . 2 . . . . 14 V QG1 . 17281 1 85 . 1 1 14 14 VAL HG12 H 1 1.070 0.000 . 2 . . . . 14 V QG1 . 17281 1 86 . 1 1 14 14 VAL HG13 H 1 1.070 0.000 . 2 . . . . 14 V QG1 . 17281 1 87 . 1 1 14 14 VAL HG21 H 1 0.986 0.002 . 2 . . . . 14 V QG2 . 17281 1 88 . 1 1 14 14 VAL HG22 H 1 0.986 0.002 . 2 . . . . 14 V QG2 . 17281 1 89 . 1 1 14 14 VAL HG23 H 1 0.986 0.002 . 2 . . . . 14 V QG2 . 17281 1 90 . 1 1 15 15 LYS H H 1 8.097 0.002 . 1 . . . . 15 K H . 17281 1 91 . 1 1 15 15 LYS HA H 1 4.053 0.000 . 1 . . . . 15 K HA . 17281 1 92 . 1 1 15 15 LYS HB2 H 1 1.954 0.002 . 2 . . . . 15 K QB . 17281 1 93 . 1 1 15 15 LYS HB3 H 1 1.954 0.002 . 2 . . . . 15 K QB . 17281 1 94 . 1 1 15 15 LYS HG2 H 1 1.737 0.000 . 2 . . . . 15 K HG2 . 17281 1 95 . 1 1 15 15 LYS HG3 H 1 1.642 0.001 . 2 . . . . 15 K HG3 . 17281 1 96 . 1 1 16 16 GLY H H 1 8.169 0.001 . 1 . . . . 16 G H . 17281 1 97 . 1 1 16 16 GLY HA2 H 1 4.053 0.000 . 2 . . . . 16 G HA2 . 17281 1 98 . 1 1 16 16 GLY HA3 H 1 3.930 0.005 . 2 . . . . 16 G HA3 . 17281 1 99 . 1 1 17 17 ILE H H 1 8.224 0.001 . 1 . . . . 17 I H . 17281 1 100 . 1 1 17 17 ILE HA H 1 3.911 0.002 . 1 . . . . 17 I HA . 17281 1 101 . 1 1 17 17 ILE HB H 1 1.998 0.002 . 1 . . . . 17 I HB . 17281 1 102 . 1 1 17 17 ILE HD11 H 1 0.857 0.000 . 1 . . . . 17 I QD1 . 17281 1 103 . 1 1 17 17 ILE HD12 H 1 0.857 0.000 . 1 . . . . 17 I QD1 . 17281 1 104 . 1 1 17 17 ILE HD13 H 1 0.857 0.000 . 1 . . . . 17 I QD1 . 17281 1 105 . 1 1 17 17 ILE HG12 H 1 1.867 0.001 . 2 . . . . 17 I QG1 . 17281 1 106 . 1 1 17 17 ILE HG13 H 1 1.867 0.001 . 2 . . . . 17 I QG1 . 17281 1 107 . 1 1 17 17 ILE HG21 H 1 0.955 0.001 . 1 . . . . 17 I QG2 . 17281 1 108 . 1 1 17 17 ILE HG22 H 1 0.955 0.001 . 1 . . . . 17 I QG2 . 17281 1 109 . 1 1 17 17 ILE HG23 H 1 0.955 0.001 . 1 . . . . 17 I QG2 . 17281 1 110 . 1 1 18 18 ALA H H 1 8.397 0.001 . 1 . . . . 18 A H . 17281 1 111 . 1 1 18 18 ALA HA H 1 4.101 0.004 . 1 . . . . 18 A HA . 17281 1 112 . 1 1 18 18 ALA HB1 H 1 1.515 0.003 . 1 . . . . 18 A QB . 17281 1 113 . 1 1 18 18 ALA HB2 H 1 1.515 0.003 . 1 . . . . 18 A QB . 17281 1 114 . 1 1 18 18 ALA HB3 H 1 1.515 0.003 . 1 . . . . 18 A QB . 17281 1 115 . 1 1 19 19 ALA H H 1 8.006 0.001 . 1 . . . . 19 A H . 17281 1 116 . 1 1 19 19 ALA HA H 1 4.228 0.001 . 1 . . . . 19 A HA . 17281 1 117 . 1 1 19 19 ALA HB1 H 1 1.496 0.001 . 1 . . . . 19 A QB . 17281 1 118 . 1 1 19 19 ALA HB2 H 1 1.496 0.001 . 1 . . . . 19 A QB . 17281 1 119 . 1 1 19 19 ALA HB3 H 1 1.496 0.001 . 1 . . . . 19 A QB . 17281 1 120 . 1 1 20 20 HIS H H 1 8.057 0.002 . 1 . . . . 20 H H . 17281 1 121 . 1 1 20 20 HIS HA H 1 4.610 0.002 . 1 . . . . 20 H HA . 17281 1 122 . 1 1 20 20 HIS HB2 H 1 3.491 0.001 . 2 . . . . 20 H HB2 . 17281 1 123 . 1 1 20 20 HIS HB3 H 1 3.300 0.002 . 2 . . . . 20 H HB3 . 17281 1 124 . 1 1 20 20 HIS HD1 H 1 7.421 0.000 . 1 . . . . 20 H HD1 . 17281 1 125 . 1 1 21 21 VAL H H 1 8.102 0.003 . 1 . . . . 21 V H . 17281 1 126 . 1 1 21 21 VAL HA H 1 4.050 0.001 . 1 . . . . 21 V HA . 17281 1 127 . 1 1 21 21 VAL HB H 1 2.225 0.007 . 1 . . . . 21 V HB . 17281 1 128 . 1 1 21 21 VAL HG11 H 1 1.076 0.001 . 2 . . . . 21 V QG1 . 17281 1 129 . 1 1 21 21 VAL HG12 H 1 1.076 0.001 . 2 . . . . 21 V QG1 . 17281 1 130 . 1 1 21 21 VAL HG13 H 1 1.076 0.001 . 2 . . . . 21 V QG1 . 17281 1 131 . 1 1 21 21 VAL HG21 H 1 1.021 0.002 . 2 . . . . 21 V QG2 . 17281 1 132 . 1 1 21 21 VAL HG22 H 1 1.021 0.002 . 2 . . . . 21 V QG2 . 17281 1 133 . 1 1 21 21 VAL HG23 H 1 1.021 0.002 . 2 . . . . 21 V QG2 . 17281 1 134 . 1 1 22 22 ALA H H 1 8.208 0.002 . 1 . . . . 22 A H . 17281 1 135 . 1 1 22 22 ALA HA H 1 4.348 0.001 . 1 . . . . 22 A HA . 17281 1 136 . 1 1 22 22 ALA HB1 H 1 1.490 0.003 . 1 . . . . 22 A QB . 17281 1 137 . 1 1 22 22 ALA HB2 H 1 1.490 0.003 . 1 . . . . 22 A QB . 17281 1 138 . 1 1 22 22 ALA HB3 H 1 1.490 0.003 . 1 . . . . 22 A QB . 17281 1 139 . 1 1 23 23 SER H H 1 7.901 0.002 . 1 . . . . 23 S H . 17281 1 140 . 1 1 23 23 SER HA H 1 4.405 0.000 . 1 . . . . 23 S HA . 17281 1 stop_ save_