data_15226 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15226 _Entry.Title ; High resolution Solid state NMR structure of Kaliotoxin bound to Potassium channel ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-04-26 _Entry.Accession_date 2007-04-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _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 Jegannath Korukottu . . . 15226 2 Adam Lange . . . 15226 3 Vinesh Vijayan . . . 15226 4 Robert Schneider . . . 15226 5 Olaf Pongs . . . 15226 6 Stefan Becker . . . 15226 7 Marc Baldus . . . 15226 8 Markus Zweckstetter . . . 15226 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15226 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 100 15226 '15N chemical shifts' 23 15226 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 . . 2010-05-26 2007-04-26 update BMRB 'update entity name' 15226 1 . . 2009-11-20 2007-04-26 original author 'original release' 15226 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2UVS 'BMRB Entry Tracking System' 15226 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15226 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18523586 _Citation.Full_citation . _Citation.Title 'High-resolution 3D structure determination of kaliotoxin by solid-state NMR spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 3 _Citation.Journal_issue 6 _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 e2359 _Citation.Page_last . _Citation.Year 2008 _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 Jegannath Korukottu . . . 15226 1 2 Robert Schneider . . . 15226 1 3 Vinesh Vijayan . . . 15226 1 4 Adam Lange . . . 15226 1 5 Olaf Pongs . . . 15226 1 6 Stefan Becker . . . 15226 1 7 Marc Baldus . . . 15226 1 8 Markus Zweckstetter . . . 15226 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15226 _Assembly.ID 1 _Assembly.Name Kaliotoxin _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 'subunit 1' 1 $entity A . yes native no no . . . 15226 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 15226 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'subunit 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GVEINVKCSGSPQCLKPCKD AGMRFGKCMNRKCHCTPK ; _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 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4168.079 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 PDB 1KTX . "Kaliotoxin (1-37) Shows Structural Differences With Related Potassium Channel Blockers" . . . . . 97.37 38 100.00 100.00 2.80e-17 . . . . 15226 1 2 no PDB 1XSW . "The Solid-State Nmr Structure Of Kaliotoxin" . . . . . 100.00 38 100.00 100.00 7.83e-18 . . . . 15226 1 3 no PDB 2KTX . "Complete Kaliotoxin From Androctonus Mauretanicus Mauretanicus, Nmr, 18 Structures" . . . . . 100.00 38 100.00 100.00 7.83e-18 . . . . 15226 1 4 no PDB 2UVS . "High Resolution Solid-State Nmr Structure Of Kaliotoxin" . . . . . 100.00 38 100.00 100.00 7.83e-18 . . . . 15226 1 5 no PDB 3ODV . "X-Ray Structure Of Kaliotoxin By Racemic Protein Crystallography" . . . . . 100.00 38 100.00 100.00 7.83e-18 . . . . 15226 1 6 no GB AAB20997 . "kaliotoxin, KTX=inhibitor of neuronal BK-type Ca(2+)-activated K+ channels [Androctonus mauretanicus=scorpion, ssp. mauretanicu" . . . . . 97.37 37 100.00 100.00 2.76e-17 . . . . 15226 1 7 no SP P24662 . "RecName: Full=Potassium channel toxin alpha-KTx 3.1; AltName: Full=Kaliotoxin-1; Short=KTX-1" . . . . . 100.00 38 100.00 100.00 7.83e-18 . . . . 15226 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 . 15226 1 2 . VAL . 15226 1 3 . GLU . 15226 1 4 . ILE . 15226 1 5 . ASN . 15226 1 6 . VAL . 15226 1 7 . LYS . 15226 1 8 . CYS . 15226 1 9 . SER . 15226 1 10 . GLY . 15226 1 11 . SER . 15226 1 12 . PRO . 15226 1 13 . GLN . 15226 1 14 . CYS . 15226 1 15 . LEU . 15226 1 16 . LYS . 15226 1 17 . PRO . 15226 1 18 . CYS . 15226 1 19 . LYS . 15226 1 20 . ASP . 15226 1 21 . ALA . 15226 1 22 . GLY . 15226 1 23 . MET . 15226 1 24 . ARG . 15226 1 25 . PHE . 15226 1 26 . GLY . 15226 1 27 . LYS . 15226 1 28 . CYS . 15226 1 29 . MET . 15226 1 30 . ASN . 15226 1 31 . ARG . 15226 1 32 . LYS . 15226 1 33 . CYS . 15226 1 34 . HIS . 15226 1 35 . CYS . 15226 1 36 . THR . 15226 1 37 . PRO . 15226 1 38 . LYS . 15226 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 15226 1 . VAL 2 2 15226 1 . GLU 3 3 15226 1 . ILE 4 4 15226 1 . ASN 5 5 15226 1 . VAL 6 6 15226 1 . LYS 7 7 15226 1 . CYS 8 8 15226 1 . SER 9 9 15226 1 . GLY 10 10 15226 1 . SER 11 11 15226 1 . PRO 12 12 15226 1 . GLN 13 13 15226 1 . CYS 14 14 15226 1 . LEU 15 15 15226 1 . LYS 16 16 15226 1 . PRO 17 17 15226 1 . CYS 18 18 15226 1 . LYS 19 19 15226 1 . ASP 20 20 15226 1 . ALA 21 21 15226 1 . GLY 22 22 15226 1 . MET 23 23 15226 1 . ARG 24 24 15226 1 . PHE 25 25 15226 1 . GLY 26 26 15226 1 . LYS 27 27 15226 1 . CYS 28 28 15226 1 . MET 29 29 15226 1 . ASN 30 30 15226 1 . ARG 31 31 15226 1 . LYS 32 32 15226 1 . CYS 33 33 15226 1 . HIS 34 34 15226 1 . CYS 35 35 15226 1 . THR 36 36 15226 1 . PRO 37 37 15226 1 . LYS 38 38 15226 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 15226 _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 $entity . 6859 organism . 'Androctonus mauretanicus' 'Androctonus mauretanicus' . . Eukaryota Metazoa Androctonus mauretanicus . . . . . . . . . . . . . . . . . . . . . 15226 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 15226 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'Not applicable' . . . . . . 15226 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15226 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-13C; U-15N]' . . 1 $entity . . 2 . . mM . . . . 15226 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 15226 _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' 2 . mM 15226 1 pH 7.5 . pH 15226 1 pressure 1 . atm 15226 1 temperature 298 . K 15226 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15226 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15226 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15226 1 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 15226 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 15226 _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 Avance . 800 . . . 15226 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 15226 _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 NHHC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15226 1 2 CHHC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15226 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 15226 _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 C 13 . . . . . . ppm . . . . . . . . . . . . . 15226 1 N 15 . . . . . . ppm . . . . . . . . . . . . . 15226 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 15226 _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 NHHC . . . 15226 1 2 CHHC . . . 15226 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 $X-PLOR_NIH . . 15226 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 C C 13 169.80 . . . . . . . 1 GLY C . 15226 1 2 . 1 1 1 1 GLY CA C 13 43.37 . . . . . . . 1 GLY CA . 15226 1 3 . 1 1 2 2 VAL C C 13 175.00 . . . . . . . 2 VAL C . 15226 1 4 . 1 1 2 2 VAL CA C 13 61.38 . . . . . . . 2 VAL CA . 15226 1 5 . 1 1 2 2 VAL CB C 13 36.87 . . . . . . . 2 VAL CB . 15226 1 6 . 1 1 2 2 VAL CG1 C 13 21.81 . . . . . . . 2 VAL CG1 . 15226 1 7 . 1 1 2 2 VAL CG2 C 13 21.81 . . . . . . . 2 VAL CG2 . 15226 1 8 . 1 1 2 2 VAL N N 15 120.00 . . . . . . . 2 VAL N . 15226 1 9 . 1 1 3 3 GLU CA C 13 56.14 . . . . . . . 3 GLU CA . 15226 1 10 . 1 1 3 3 GLU CB C 13 30.95 . . . . . . . 3 GLU CB . 15226 1 11 . 1 1 3 3 GLU CD C 13 182.90 . . . . . . . 3 GLU CD . 15226 1 12 . 1 1 3 3 GLU CG C 13 36.64 . . . . . . . 3 GLU CG . 15226 1 13 . 1 1 4 4 ILE C C 13 176.00 . . . . . . . 4 ILE C . 15226 1 14 . 1 1 4 4 ILE CA C 13 59.52 . . . . . . . 4 ILE CA . 15226 1 15 . 1 1 4 4 ILE CB C 13 40.98 . . . . . . . 4 ILE CB . 15226 1 16 . 1 1 4 4 ILE CD1 C 13 13.82 . . . . . . . 4 ILE CD1 . 15226 1 17 . 1 1 4 4 ILE CG1 C 13 26.33 . . . . . . . 4 ILE CG1 . 15226 1 18 . 1 1 4 4 ILE CG2 C 13 18.23 . . . . . . . 4 ILE CG2 . 15226 1 19 . 1 1 6 6 VAL C C 13 174.50 . . . . . . . 6 VAL C . 15226 1 20 . 1 1 6 6 VAL CA C 13 61.97 . . . . . . . 6 VAL CA . 15226 1 21 . 1 1 6 6 VAL CB C 13 36.76 . . . . . . . 6 VAL CB . 15226 1 22 . 1 1 6 6 VAL CG1 C 13 21.31 . . . . . . . 6 VAL CG1 . 15226 1 23 . 1 1 6 6 VAL CG2 C 13 21.31 . . . . . . . 6 VAL CG2 . 15226 1 24 . 1 1 6 6 VAL N N 15 122.10 . . . . . . . 6 VAL N . 15226 1 25 . 1 1 7 7 LYS CA C 13 51.91 . . . . . . . 7 LYS CA . 15226 1 26 . 1 1 7 7 LYS CB C 13 37.17 . . . . . . . 7 LYS CB . 15226 1 27 . 1 1 7 7 LYS CE C 13 41.72 . . . . . . . 7 LYS CE . 15226 1 28 . 1 1 7 7 LYS CG C 13 25.56 . . . . . . . 7 LYS CG . 15226 1 29 . 1 1 7 7 LYS N N 15 120.30 . . . . . . . 7 LYS N . 15226 1 30 . 1 1 8 8 CYS C C 13 173.30 . . . . . . . 8 CYS C . 15226 1 31 . 1 1 8 8 CYS CA C 13 54.41 . . . . . . . 8 CYS CA . 15226 1 32 . 1 1 8 8 CYS CB C 13 46.34 . . . . . . . 8 CYS CB . 15226 1 33 . 1 1 9 9 SER C C 13 174.20 . . . . . . . 9 SER C . 15226 1 34 . 1 1 9 9 SER CA C 13 57.64 . . . . . . . 9 SER CA . 15226 1 35 . 1 1 9 9 SER CB C 13 65.13 . . . . . . . 9 SER CB . 15226 1 36 . 1 1 9 9 SER N N 15 112.80 . . . . . . . 9 SER N . 15226 1 37 . 1 1 10 10 GLY C C 13 173.40 . . . . . . . 10 GLY C . 15226 1 38 . 1 1 10 10 GLY CA C 13 44.55 . . . . . . . 10 GLY CA . 15226 1 39 . 1 1 10 10 GLY N N 15 109.70 . . . . . . . 10 GLY N . 15226 1 40 . 1 1 11 11 SER C C 13 173.60 . . . . . . . 11 SER C . 15226 1 41 . 1 1 11 11 SER CA C 13 60.81 . . . . . . . 11 SER CA . 15226 1 42 . 1 1 11 11 SER CB C 13 62.90 . . . . . . . 11 SER CB . 15226 1 43 . 1 1 11 11 SER N N 15 119.90 . . . . . . . 11 SER N . 15226 1 44 . 1 1 12 12 PRO C C 13 179.40 . . . . . . . 12 PRO C . 15226 1 45 . 1 1 12 12 PRO CA C 13 65.86 . . . . . . . 12 PRO CA . 15226 1 46 . 1 1 12 12 PRO CB C 13 30.76 . . . . . . . 12 PRO CB . 15226 1 47 . 1 1 12 12 PRO CD C 13 51.12 . . . . . . . 12 PRO CD . 15226 1 48 . 1 1 12 12 PRO CG C 13 28.57 . . . . . . . 12 PRO CG . 15226 1 49 . 1 1 12 12 PRO N N 15 139.10 . . . . . . . 12 PRO N . 15226 1 50 . 1 1 13 13 GLN N N 15 111.00 . . . . . . . 13 GLN N . 15226 1 51 . 1 1 15 15 LEU C C 13 179.10 . . . . . . . 15 LEU C . 15226 1 52 . 1 1 15 15 LEU CA C 13 58.79 . . . . . . . 15 LEU CA . 15226 1 53 . 1 1 15 15 LEU CB C 13 41.72 . . . . . . . 15 LEU CB . 15226 1 54 . 1 1 15 15 LEU CD1 C 13 25.95 . . . . . . . 15 LEU CD1 . 15226 1 55 . 1 1 15 15 LEU CD2 C 13 22.09 . . . . . . . 15 LEU CD2 . 15226 1 56 . 1 1 15 15 LEU CG C 13 27.84 . . . . . . . 15 LEU CG . 15226 1 57 . 1 1 15 15 LEU N N 15 122.10 . . . . . . . 15 LEU N . 15226 1 58 . 1 1 16 16 LYS C C 13 175.10 . . . . . . . 16 LYS C . 15226 1 59 . 1 1 16 16 LYS CA C 13 60.53 . . . . . . . 16 LYS CA . 15226 1 60 . 1 1 16 16 LYS CB C 13 29.37 . . . . . . . 16 LYS CB . 15226 1 61 . 1 1 16 16 LYS CG C 13 25.71 . . . . . . . 16 LYS CG . 15226 1 62 . 1 1 16 16 LYS N N 15 120.50 . . . . . . . 16 LYS N . 15226 1 63 . 1 1 17 17 PRO C C 13 179.90 . . . . . . . 17 PRO C . 15226 1 64 . 1 1 17 17 PRO CA C 13 66.20 . . . . . . . 17 PRO CA . 15226 1 65 . 1 1 17 17 PRO CB C 13 31.48 . . . . . . . 17 PRO CB . 15226 1 66 . 1 1 17 17 PRO CD C 13 49.63 . . . . . . . 17 PRO CD . 15226 1 67 . 1 1 17 17 PRO CG C 13 28.51 . . . . . . . 17 PRO CG . 15226 1 68 . 1 1 18 18 CYS CA C 13 57.99 . . . . . . . 18 CYS CA . 15226 1 69 . 1 1 18 18 CYS N N 15 113.50 . . . . . . . 18 CYS N . 15226 1 70 . 1 1 20 20 ASP C C 13 177.30 . . . . . . . 20 ASP C . 15226 1 71 . 1 1 20 20 ASP CA C 13 56.97 . . . . . . . 20 ASP CA . 15226 1 72 . 1 1 20 20 ASP CB C 13 39.47 . . . . . . . 20 ASP CB . 15226 1 73 . 1 1 20 20 ASP CG C 13 178.60 . . . . . . . 20 ASP CG . 15226 1 74 . 1 1 21 21 ALA C C 13 177.40 . . . . . . . 21 ALA C . 15226 1 75 . 1 1 21 21 ALA CA C 13 51.05 . . . . . . . 21 ALA CA . 15226 1 76 . 1 1 21 21 ALA CB C 13 18.95 . . . . . . . 21 ALA CB . 15226 1 77 . 1 1 21 21 ALA N N 15 118.60 . . . . . . . 21 ALA N . 15226 1 78 . 1 1 22 22 GLY C C 13 174.50 . . . . . . . 22 GLY C . 15226 1 79 . 1 1 22 22 GLY CA C 13 45.73 . . . . . . . 22 GLY CA . 15226 1 80 . 1 1 22 22 GLY N N 15 106.30 . . . . . . . 22 GLY N . 15226 1 81 . 1 1 23 23 MET CA C 13 55.97 . . . . . . . 23 MET CA . 15226 1 82 . 1 1 23 23 MET CB C 13 38.33 . . . . . . . 23 MET CB . 15226 1 83 . 1 1 23 23 MET CE C 13 14.32 . . . . . . . 23 MET CE . 15226 1 84 . 1 1 23 23 MET N N 15 119.60 . . . . . . . 23 MET N . 15226 1 85 . 1 1 24 24 ARG CB C 13 35.42 . . . . . . . 24 ARG CB . 15226 1 86 . 1 1 24 24 ARG N N 15 120.50 . . . . . . . 24 ARG N . 15226 1 87 . 1 1 26 26 GLY C C 13 173.90 . . . . . . . 26 GLY C . 15226 1 88 . 1 1 26 26 GLY CA C 13 45.52 . . . . . . . 26 GLY CA . 15226 1 89 . 1 1 26 26 GLY N N 15 109.10 . . . . . . . 26 GLY N . 15226 1 90 . 1 1 27 27 LYS CA C 13 54.57 . . . . . . . 27 LYS CA . 15226 1 91 . 1 1 27 27 LYS CB C 13 35.72 . . . . . . . 27 LYS CB . 15226 1 92 . 1 1 27 27 LYS CE C 13 43.07 . . . . . . . 27 LYS CE . 15226 1 93 . 1 1 27 27 LYS N N 15 124.00 . . . . . . . 27 LYS N . 15226 1 94 . 1 1 28 28 CYS N N 15 119.10 . . . . . . . 28 CYS N . 15226 1 95 . 1 1 29 29 MET C C 13 173.20 . . . . . . . 29 MET C . 15226 1 96 . 1 1 29 29 MET CA C 13 54.83 . . . . . . . 29 MET CA . 15226 1 97 . 1 1 29 29 MET CB C 13 33.71 . . . . . . . 29 MET CB . 15226 1 98 . 1 1 29 29 MET CE C 13 16.02 . . . . . . . 29 MET CE . 15226 1 99 . 1 1 29 29 MET CG C 13 31.30 . . . . . . . 29 MET CG . 15226 1 100 . 1 1 30 30 ASN N N 15 115.50 . . . . . . . 30 ASN N . 15226 1 101 . 1 1 32 32 LYS CA C 13 54.45 . . . . . . . 32 LYS CA . 15226 1 102 . 1 1 32 32 LYS CB C 13 36.08 . . . . . . . 32 LYS CB . 15226 1 103 . 1 1 32 32 LYS CD C 13 28.75 . . . . . . . 32 LYS CD . 15226 1 104 . 1 1 32 32 LYS CE C 13 42.79 . . . . . . . 32 LYS CE . 15226 1 105 . 1 1 32 32 LYS CG C 13 26.25 . . . . . . . 32 LYS CG . 15226 1 106 . 1 1 33 33 CYS C C 13 174.00 . . . . . . . 33 CYS C . 15226 1 107 . 1 1 33 33 CYS CA C 13 54.55 . . . . . . . 33 CYS CA . 15226 1 108 . 1 1 33 33 CYS CB C 13 37.74 . . . . . . . 33 CYS CB . 15226 1 109 . 1 1 33 33 CYS N N 15 113.00 . . . . . . . 33 CYS N . 15226 1 110 . 1 1 34 34 HIS CD2 C 13 117.70 . . . . . . . 34 HIS CD2 . 15226 1 111 . 1 1 34 34 HIS CG C 13 130.30 . . . . . . . 34 HIS CG . 15226 1 112 . 1 1 34 34 HIS N N 15 122.20 . . . . . . . 34 HIS N . 15226 1 113 . 1 1 36 36 THR C C 13 172.70 . . . . . . . 36 THR C . 15226 1 114 . 1 1 36 36 THR CA C 13 59.27 . . . . . . . 36 THR CA . 15226 1 115 . 1 1 36 36 THR CB C 13 69.81 . . . . . . . 36 THR CB . 15226 1 116 . 1 1 36 36 THR CG2 C 13 21.37 . . . . . . . 36 THR CG2 . 15226 1 117 . 1 1 37 37 PRO C C 13 176.90 . . . . . . . 37 PRO C . 15226 1 118 . 1 1 37 37 PRO CA C 13 63.06 . . . . . . . 37 PRO CA . 15226 1 119 . 1 1 37 37 PRO CB C 13 32.22 . . . . . . . 37 PRO CB . 15226 1 120 . 1 1 37 37 PRO CD C 13 51.34 . . . . . . . 37 PRO CD . 15226 1 121 . 1 1 37 37 PRO CG C 13 28.48 . . . . . . . 37 PRO CG . 15226 1 122 . 1 1 37 37 PRO N N 15 138.70 . . . . . . . 37 PRO N . 15226 1 123 . 1 1 38 38 LYS N N 15 127.30 . . . . . . . 38 LYS N . 15226 1 stop_ save_