data_26055 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26055 _Entry.Title ; Solution Structure of BMAP-28(1-18) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-05-12 _Entry.Accession_date 2016-05-12 _Entry.Last_release_date 2016-05-13 _Entry.Original_release_date 2016-05-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 Nutan Agadi . . . . 26055 2 Ashutosh Kumar . . . . 26055 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 26055 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 26055 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26055 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 26055 '15N chemical shifts' 7 26055 '1H chemical shifts' 116 26055 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 . . 2017-09-11 . original BMRB . 26055 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26057 'Solution Structure of Mutant of BMAP-28(1-18)' 26055 PDB 2NDC 'BMRB Entry Tracking System' 26055 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26055 _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 And Membrane Interaction Studies Of Two Synthetic Antimicrobial Peptides Using Solution And Solid State NMR. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Nutan Agadi . . . . 26055 1 2 Ashutosh Kumar . . . . 26055 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26055 _Assembly.ID 1 _Assembly.Name BMAP-28(1-18) _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 26055 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 26055 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGLRSLGRKILRAWKKYG ; _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 18 _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 2065.533 _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 1 GLY . 26055 1 2 2 GLY . 26055 1 3 3 LEU . 26055 1 4 4 ARG . 26055 1 5 5 SER . 26055 1 6 6 LEU . 26055 1 7 7 GLY . 26055 1 8 8 ARG . 26055 1 9 9 LYS . 26055 1 10 10 ILE . 26055 1 11 11 LEU . 26055 1 12 12 ARG . 26055 1 13 13 ALA . 26055 1 14 14 TRP . 26055 1 15 15 LYS . 26055 1 16 16 LYS . 26055 1 17 17 TYR . 26055 1 18 18 GLY . 26055 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 26055 1 . GLY 2 2 26055 1 . LEU 3 3 26055 1 . ARG 4 4 26055 1 . SER 5 5 26055 1 . LEU 6 6 26055 1 . GLY 7 7 26055 1 . ARG 8 8 26055 1 . LYS 9 9 26055 1 . ILE 10 10 26055 1 . LEU 11 11 26055 1 . ARG 12 12 26055 1 . ALA 13 13 26055 1 . TRP 14 14 26055 1 . LYS 15 15 26055 1 . LYS 16 16 26055 1 . TYR 17 17 26055 1 . GLY 18 18 26055 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 26055 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 26055 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 26055 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . 26055 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26055 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 26055 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 26055 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26055 1 4 SDS '[U-99% 2H]' . . . . . . 50 . . mM . . . . 26055 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 26055 _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 'ionic strength' 0 . M 26055 1 pH 6.6 . pH 26055 1 pressure 1 . atm 26055 1 temperature 298 . K 26055 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26055 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26055 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26055 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 26055 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 26055 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 26055 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 26055 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 26055 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 26055 3 stop_ save_ save_ccpnmr _Software.Sf_category software _Software.Sf_framecode ccpnmr _Software.Entry_ID 26055 _Software.ID 4 _Software.Name ccpnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26055 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26055 4 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 26055 _Software.ID 5 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 26055 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Validation 26055 5 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 26055 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model ASCEND _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26055 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 26055 _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 ASCEND . 750 . . . 26055 1 2 spectrometer_2 Bruker Avance . 700 . . . 26055 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 26055 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26055 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26055 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26055 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26055 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 26055 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26055 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26055 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26055 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 26055 _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' . . . 26055 1 2 '2D 1H-15N HSQC' . . . 26055 1 3 '2D 1H-13C HSQC' . . . 26055 1 4 '2D 1H-1H NOESY' . . . 26055 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLY H H 1 8.688 0.003 . . . . . A 2 GLY H . 26055 1 2 . 1 1 2 2 GLY HA3 H 1 3.696 0.006 . . . . . A 2 GLY HA3 . 26055 1 3 . 1 1 2 2 GLY CA C 13 48.279 0.000 . . . . . A 2 GLY CA . 26055 1 4 . 1 1 3 3 LEU H H 1 8.198 0.002 . . . . . A 3 LEU H . 26055 1 5 . 1 1 3 3 LEU HA H 1 4.227 0.002 . . . . . A 3 LEU HA . 26055 1 6 . 1 1 3 3 LEU HB2 H 1 1.849 0.003 . . . . . A 3 LEU HB2 . 26055 1 7 . 1 1 3 3 LEU HB3 H 1 1.856 0.005 . . . . . A 3 LEU HB3 . 26055 1 8 . 1 1 3 3 LEU HD11 H 1 1.007 0.003 . . . . . A 3 LEU HD11 . 26055 1 9 . 1 1 3 3 LEU HD12 H 1 1.007 0.003 . . . . . A 3 LEU HD12 . 26055 1 10 . 1 1 3 3 LEU HD13 H 1 1.007 0.003 . . . . . A 3 LEU HD13 . 26055 1 11 . 1 1 3 3 LEU HD21 H 1 0.944 0.002 . . . . . A 3 LEU HD21 . 26055 1 12 . 1 1 3 3 LEU HD22 H 1 0.944 0.002 . . . . . A 3 LEU HD22 . 26055 1 13 . 1 1 3 3 LEU HD23 H 1 0.944 0.002 . . . . . A 3 LEU HD23 . 26055 1 14 . 1 1 3 3 LEU CA C 13 57.806 0.000 . . . . . A 3 LEU CA . 26055 1 15 . 1 1 3 3 LEU CB C 13 41.755 0.000 . . . . . A 3 LEU CB . 26055 1 16 . 1 1 3 3 LEU CD1 C 13 24.744 0.000 . . . . . A 3 LEU CD1 . 26055 1 17 . 1 1 3 3 LEU CD2 C 13 24.983 0.000 . . . . . A 3 LEU CD2 . 26055 1 18 . 1 1 4 4 ARG H H 1 8.153 0.003 . . . . . A 4 ARG H . 26055 1 19 . 1 1 4 4 ARG HA H 1 4.025 0.004 . . . . . A 4 ARG HA . 26055 1 20 . 1 1 4 4 ARG HB2 H 1 1.870 0.006 . . . . . A 4 ARG HB2 . 26055 1 21 . 1 1 4 4 ARG HB3 H 1 2.008 0.004 . . . . . A 4 ARG HB3 . 26055 1 22 . 1 1 4 4 ARG HG2 H 1 1.689 0.007 . . . . . A 4 ARG HG2 . 26055 1 23 . 1 1 4 4 ARG HG3 H 1 1.689 0.007 . . . . . A 4 ARG HG3 . 26055 1 24 . 1 1 4 4 ARG HD2 H 1 3.271 0.005 . . . . . A 4 ARG HD2 . 26055 1 25 . 1 1 4 4 ARG HD3 H 1 3.275 0.002 . . . . . A 4 ARG HD3 . 26055 1 26 . 1 1 4 4 ARG HE H 1 7.176 0.002 . . . . . A 4 ARG HE . 26055 1 27 . 1 1 4 4 ARG CA C 13 58.563 0.000 . . . . . A 4 ARG CA . 26055 1 28 . 1 1 4 4 ARG CG C 13 27.366 0.000 . . . . . A 4 ARG CG . 26055 1 29 . 1 1 4 4 ARG CD C 13 43.149 0.000 . . . . . A 4 ARG CD . 26055 1 30 . 1 1 4 4 ARG N N 15 119.462 0.000 . . . . . A 4 ARG N . 26055 1 31 . 1 1 5 5 SER H H 1 7.869 0.002 . . . . . A 5 SER H . 26055 1 32 . 1 1 5 5 SER HA H 1 4.237 0.004 . . . . . A 5 SER HA . 26055 1 33 . 1 1 5 5 SER HB2 H 1 3.986 0.008 . . . . . A 5 SER HB2 . 26055 1 34 . 1 1 5 5 SER HB3 H 1 3.979 0.000 . . . . . A 5 SER HB3 . 26055 1 35 . 1 1 5 5 SER CA C 13 61.456 0.000 . . . . . A 5 SER CA . 26055 1 36 . 1 1 5 5 SER N N 15 113.592 0.000 . . . . . A 5 SER N . 26055 1 37 . 1 1 6 6 LEU H H 1 8.182 0.004 . . . . . A 6 LEU H . 26055 1 38 . 1 1 6 6 LEU HA H 1 3.970 0.007 . . . . . A 6 LEU HA . 26055 1 39 . 1 1 6 6 LEU HB2 H 1 1.657 0.003 . . . . . A 6 LEU HB2 . 26055 1 40 . 1 1 6 6 LEU HB3 H 1 1.657 0.003 . . . . . A 6 LEU HB3 . 26055 1 41 . 1 1 6 6 LEU CA C 13 59.577 0.000 . . . . . A 6 LEU CA . 26055 1 42 . 1 1 6 6 LEU CB C 13 41.900 0.000 . . . . . A 6 LEU CB . 26055 1 43 . 1 1 7 7 GLY H H 1 8.556 0.003 . . . . . A 7 GLY H . 26055 1 44 . 1 1 7 7 GLY HA3 H 1 4.133 0.004 . . . . . A 7 GLY HA3 . 26055 1 45 . 1 1 7 7 GLY CA C 13 45.823 0.000 . . . . . A 7 GLY CA . 26055 1 46 . 1 1 7 7 GLY N N 15 108.313 0.000 . . . . . A 7 GLY N . 26055 1 47 . 1 1 8 8 ARG H H 1 7.869 0.003 . . . . . A 8 ARG H . 26055 1 48 . 1 1 8 8 ARG HA H 1 3.972 0.004 . . . . . A 8 ARG HA . 26055 1 49 . 1 1 8 8 ARG HB2 H 1 1.905 0.004 . . . . . A 8 ARG HB2 . 26055 1 50 . 1 1 8 8 ARG HB3 H 1 1.997 0.003 . . . . . A 8 ARG HB3 . 26055 1 51 . 1 1 8 8 ARG HG2 H 1 1.812 0.003 . . . . . A 8 ARG HG2 . 26055 1 52 . 1 1 8 8 ARG HG3 H 1 1.658 0.001 . . . . . A 8 ARG HG3 . 26055 1 53 . 1 1 8 8 ARG HD2 H 1 3.263 0.002 . . . . . A 8 ARG HD2 . 26055 1 54 . 1 1 8 8 ARG HD3 H 1 3.263 0.002 . . . . . A 8 ARG HD3 . 26055 1 55 . 1 1 8 8 ARG HE H 1 7.102 0.002 . . . . . A 8 ARG HE . 26055 1 56 . 1 1 8 8 ARG CA C 13 62.636 0.000 . . . . . A 8 ARG CA . 26055 1 57 . 1 1 8 8 ARG CD C 13 43.525 0.000 . . . . . A 8 ARG CD . 26055 1 58 . 1 1 8 8 ARG N N 15 122.142 0.000 . . . . . A 8 ARG N . 26055 1 59 . 1 1 9 9 LYS H H 1 8.449 0.003 . . . . . A 9 LYS H . 26055 1 60 . 1 1 9 9 LYS HA H 1 4.129 0.004 . . . . . A 9 LYS HA . 26055 1 61 . 1 1 9 9 LYS HB2 H 1 1.803 0.004 . . . . . A 9 LYS HB2 . 26055 1 62 . 1 1 9 9 LYS HB3 H 1 1.887 0.004 . . . . . A 9 LYS HB3 . 26055 1 63 . 1 1 9 9 LYS HG2 H 1 0.932 0.003 . . . . . A 9 LYS HG2 . 26055 1 64 . 1 1 9 9 LYS HG3 H 1 1.002 0.003 . . . . . A 9 LYS HG3 . 26055 1 65 . 1 1 9 9 LYS HD2 H 1 1.647 0.004 . . . . . A 9 LYS HD2 . 26055 1 66 . 1 1 9 9 LYS HD3 H 1 1.647 0.004 . . . . . A 9 LYS HD3 . 26055 1 67 . 1 1 9 9 LYS CA C 13 57.860 0.000 . . . . . A 9 LYS CA . 26055 1 68 . 1 1 9 9 LYS CB C 13 27.397 0.016 . . . . . A 9 LYS CB . 26055 1 69 . 1 1 9 9 LYS CD C 13 28.283 0.000 . . . . . A 9 LYS CD . 26055 1 70 . 1 1 9 9 LYS N N 15 121.621 0.000 . . . . . A 9 LYS N . 26055 1 71 . 1 1 10 10 ILE H H 1 8.222 0.003 . . . . . A 10 ILE H . 26055 1 72 . 1 1 10 10 ILE HA H 1 3.723 0.005 . . . . . A 10 ILE HA . 26055 1 73 . 1 1 10 10 ILE HB H 1 2.040 0.007 . . . . . A 10 ILE HB . 26055 1 74 . 1 1 10 10 ILE HG12 H 1 1.081 0.005 . . . . . A 10 ILE HG12 . 26055 1 75 . 1 1 10 10 ILE HG13 H 1 1.081 0.005 . . . . . A 10 ILE HG13 . 26055 1 76 . 1 1 10 10 ILE HG21 H 1 0.951 0.004 . . . . . A 10 ILE HG21 . 26055 1 77 . 1 1 10 10 ILE HG22 H 1 0.951 0.004 . . . . . A 10 ILE HG22 . 26055 1 78 . 1 1 10 10 ILE HG23 H 1 0.951 0.004 . . . . . A 10 ILE HG23 . 26055 1 79 . 1 1 10 10 ILE HD11 H 1 0.855 0.007 . . . . . A 10 ILE HD11 . 26055 1 80 . 1 1 10 10 ILE HD12 H 1 0.855 0.007 . . . . . A 10 ILE HD12 . 26055 1 81 . 1 1 10 10 ILE HD13 H 1 0.855 0.007 . . . . . A 10 ILE HD13 . 26055 1 82 . 1 1 10 10 ILE CA C 13 65.554 0.000 . . . . . A 10 ILE CA . 26055 1 83 . 1 1 11 11 LEU H H 1 8.087 0.008 . . . . . A 11 LEU H . 26055 1 84 . 1 1 11 11 LEU HA H 1 4.181 0.007 . . . . . A 11 LEU HA . 26055 1 85 . 1 1 11 11 LEU HB2 H 1 1.880 0.012 . . . . . A 11 LEU HB2 . 26055 1 86 . 1 1 11 11 LEU HB3 H 1 1.835 0.017 . . . . . A 11 LEU HB3 . 26055 1 87 . 1 1 11 11 LEU CA C 13 57.649 0.000 . . . . . A 11 LEU CA . 26055 1 88 . 1 1 11 11 LEU CB C 13 41.883 0.022 . . . . . A 11 LEU CB . 26055 1 89 . 1 1 12 12 ARG H H 1 8.106 0.004 . . . . . A 12 ARG H . 26055 1 90 . 1 1 12 12 ARG HA H 1 4.036 0.004 . . . . . A 12 ARG HA . 26055 1 91 . 1 1 12 12 ARG HB2 H 1 1.902 0.003 . . . . . A 12 ARG HB2 . 26055 1 92 . 1 1 12 12 ARG HB3 H 1 2.007 0.004 . . . . . A 12 ARG HB3 . 26055 1 93 . 1 1 12 12 ARG HG2 H 1 1.704 0.004 . . . . . A 12 ARG HG2 . 26055 1 94 . 1 1 12 12 ARG HG3 H 1 1.704 0.004 . . . . . A 12 ARG HG3 . 26055 1 95 . 1 1 12 12 ARG HD2 H 1 3.247 0.003 . . . . . A 12 ARG HD2 . 26055 1 96 . 1 1 12 12 ARG HD3 H 1 3.247 0.003 . . . . . A 12 ARG HD3 . 26055 1 97 . 1 1 12 12 ARG HE H 1 7.212 0.003 . . . . . A 12 ARG HE . 26055 1 98 . 1 1 12 12 ARG CA C 13 59.229 0.000 . . . . . A 12 ARG CA . 26055 1 99 . 1 1 12 12 ARG CB C 13 29.444 0.001 . . . . . A 12 ARG CB . 26055 1 100 . 1 1 12 12 ARG CD C 13 43.277 0.000 . . . . . A 12 ARG CD . 26055 1 101 . 1 1 13 13 ALA H H 1 8.052 0.007 . . . . . A 13 ALA H . 26055 1 102 . 1 1 13 13 ALA HA H 1 4.244 0.006 . . . . . A 13 ALA HA . 26055 1 103 . 1 1 13 13 ALA HB1 H 1 1.673 0.003 . . . . . A 13 ALA HB1 . 26055 1 104 . 1 1 13 13 ALA HB2 H 1 1.673 0.003 . . . . . A 13 ALA HB2 . 26055 1 105 . 1 1 13 13 ALA HB3 H 1 1.673 0.003 . . . . . A 13 ALA HB3 . 26055 1 106 . 1 1 13 13 ALA CA C 13 54.853 0.000 . . . . . A 13 ALA CA . 26055 1 107 . 1 1 13 13 ALA N N 15 123.522 0.000 . . . . . A 13 ALA N . 26055 1 108 . 1 1 14 14 TRP H H 1 7.772 0.006 . . . . . A 14 TRP H . 26055 1 109 . 1 1 14 14 TRP HA H 1 4.062 0.005 . . . . . A 14 TRP HA . 26055 1 110 . 1 1 14 14 TRP HB2 H 1 3.326 0.006 . . . . . A 14 TRP HB2 . 26055 1 111 . 1 1 14 14 TRP HB3 H 1 3.273 0.002 . . . . . A 14 TRP HB3 . 26055 1 112 . 1 1 14 14 TRP HD1 H 1 7.134 0.002 . . . . . A 14 TRP HD1 . 26055 1 113 . 1 1 14 14 TRP HE1 H 1 9.951 0.001 . . . . . A 14 TRP HE1 . 26055 1 114 . 1 1 14 14 TRP HZ2 H 1 7.510 0.003 . . . . . A 14 TRP HZ2 . 26055 1 115 . 1 1 14 14 TRP HZ3 H 1 7.003 0.003 . . . . . A 14 TRP HZ3 . 26055 1 116 . 1 1 14 14 TRP HH2 H 1 7.183 0.001 . . . . . A 14 TRP HH2 . 26055 1 117 . 1 1 14 14 TRP CA C 13 59.729 0.000 . . . . . A 14 TRP CA . 26055 1 118 . 1 1 14 14 TRP CB C 13 33.995 0.000 . . . . . A 14 TRP CB . 26055 1 119 . 1 1 14 14 TRP N N 15 119.319 0.000 . . . . . A 14 TRP N . 26055 1 120 . 1 1 15 15 LYS H H 1 8.190 0.006 . . . . . A 15 LYS H . 26055 1 121 . 1 1 15 15 LYS HA H 1 3.871 0.004 . . . . . A 15 LYS HA . 26055 1 122 . 1 1 15 15 LYS HB2 H 1 1.822 0.007 . . . . . A 15 LYS HB2 . 26055 1 123 . 1 1 15 15 LYS HB3 H 1 1.822 0.007 . . . . . A 15 LYS HB3 . 26055 1 124 . 1 1 15 15 LYS HG2 H 1 1.458 0.006 . . . . . A 15 LYS HG2 . 26055 1 125 . 1 1 15 15 LYS HG3 H 1 1.458 0.006 . . . . . A 15 LYS HG3 . 26055 1 126 . 1 1 15 15 LYS HD2 H 1 1.582 0.002 . . . . . A 15 LYS HD2 . 26055 1 127 . 1 1 15 15 LYS HD3 H 1 1.582 0.002 . . . . . A 15 LYS HD3 . 26055 1 128 . 1 1 15 15 LYS HE2 H 1 2.818 0.006 . . . . . A 15 LYS HE2 . 26055 1 129 . 1 1 15 15 LYS HE3 H 1 2.925 0.004 . . . . . A 15 LYS HE3 . 26055 1 130 . 1 1 15 15 LYS CA C 13 57.039 0.000 . . . . . A 15 LYS CA . 26055 1 131 . 1 1 15 15 LYS CD C 13 28.551 0.000 . . . . . A 15 LYS CD . 26055 1 132 . 1 1 15 15 LYS CE C 13 41.848 0.028 . . . . . A 15 LYS CE . 26055 1 133 . 1 1 16 16 LYS H H 1 7.653 0.006 . . . . . A 16 LYS H . 26055 1 134 . 1 1 16 16 LYS HA H 1 4.022 0.004 . . . . . A 16 LYS HA . 26055 1 135 . 1 1 16 16 LYS HB2 H 1 1.677 0.002 . . . . . A 16 LYS HB2 . 26055 1 136 . 1 1 16 16 LYS HB3 H 1 1.677 0.002 . . . . . A 16 LYS HB3 . 26055 1 137 . 1 1 16 16 LYS HG2 H 1 1.167 0.005 . . . . . A 16 LYS HG2 . 26055 1 138 . 1 1 16 16 LYS HG3 H 1 1.167 0.005 . . . . . A 16 LYS HG3 . 26055 1 139 . 1 1 16 16 LYS HD2 H 1 1.559 0.006 . . . . . A 16 LYS HD2 . 26055 1 140 . 1 1 16 16 LYS HD3 H 1 1.559 0.006 . . . . . A 16 LYS HD3 . 26055 1 141 . 1 1 16 16 LYS HE2 H 1 2.895 0.002 . . . . . A 16 LYS HE2 . 26055 1 142 . 1 1 16 16 LYS HE3 H 1 2.895 0.002 . . . . . A 16 LYS HE3 . 26055 1 143 . 1 1 16 16 LYS CA C 13 57.979 0.000 . . . . . A 16 LYS CA . 26055 1 144 . 1 1 16 16 LYS CD C 13 29.030 0.000 . . . . . A 16 LYS CD . 26055 1 145 . 1 1 16 16 LYS CE C 13 42.100 0.000 . . . . . A 16 LYS CE . 26055 1 146 . 1 1 17 17 TYR H H 1 7.947 0.005 . . . . . A 17 TYR H . 26055 1 147 . 1 1 17 17 TYR HA H 1 4.528 0.006 . . . . . A 17 TYR HA . 26055 1 148 . 1 1 17 17 TYR HB2 H 1 3.144 0.001 . . . . . A 17 TYR HB2 . 26055 1 149 . 1 1 17 17 TYR HB3 H 1 2.764 0.003 . . . . . A 17 TYR HB3 . 26055 1 150 . 1 1 17 17 TYR HD1 H 1 7.174 0.002 . . . . . A 17 TYR HD1 . 26055 1 151 . 1 1 17 17 TYR HD2 H 1 7.174 0.002 . . . . . A 17 TYR HD2 . 26055 1 152 . 1 1 17 17 TYR HE1 H 1 6.819 0.003 . . . . . A 17 TYR HE1 . 26055 1 153 . 1 1 17 17 TYR HE2 H 1 6.819 0.003 . . . . . A 17 TYR HE2 . 26055 1 154 . 1 1 17 17 TYR CA C 13 57.388 0.000 . . . . . A 17 TYR CA . 26055 1 155 . 1 1 18 18 GLY H H 1 7.787 0.006 . . . . . A 18 GLY H . 26055 1 156 . 1 1 18 18 GLY HA2 H 1 3.617 0.010 . . . . . A 18 GLY HA2 . 26055 1 157 . 1 1 18 18 GLY HA3 H 1 3.604 0.004 . . . . . A 18 GLY HA3 . 26055 1 158 . 1 1 18 18 GLY CA C 13 45.679 0.000 . . . . . A 18 GLY CA . 26055 1 stop_ save_