data_6351 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6351 _Entry.Title ; 13C, 15N solid-state NMR chemical shift assignments for Kaliotoxin ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2004-10-14 _Entry.Accession_date 2004-10-14 _Entry.Last_release_date 2005-03-29 _Entry.Original_release_date 2005-03-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 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 Adam Lange . . . 6351 2 Stefan Becker . . . 6351 3 Karsten Seidel . . . 6351 4 Karin Giller . . . 6351 5 Olaf Pongs . . . 6351 6 Marc Baldus . . . 6351 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6351 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 102 6351 '15N chemical shifts' 25 6351 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 . . 2005-03-29 2004-10-14 original author . 6351 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6351 _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 'A concept for rapid protein structure determination using Solid-state NMR' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem., Int. Ed.' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 14 _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 2089 _Citation.Page_last 2092 _Citation.Year 2005 _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 Adam Lange . . . 6351 1 2 Stefan Becker . . . 6351 1 3 Karsten Seidel . . . 6351 1 4 Karin Giller . . . 6351 1 5 Olaf Pongs . . . 6351 1 6 Marc Baldus . . . 6351 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_KTX _Assembly.Sf_category assembly _Assembly.Sf_framecode system_KTX _Assembly.Entry_ID 6351 _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6351 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 KTX 1 $KTX . . yes native . . . . . 6351 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 6351 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 6351 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . 6351 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Kaliotoxin system 6351 1 KTX abbreviation 6351 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'potassium channel inhibitor' 6351 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KTX _Entity.Sf_category entity _Entity.Sf_framecode KTX _Entity.Entry_ID 6351 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Kaliotoxin _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15226 . "subunit 1" . . . . . 100.00 38 100.00 100.00 5.33e-18 . . . . 6351 1 2 no PDB 1KTX . "Kaliotoxin (1-37) Shows Structural Differences With Related Potassium Channel Blockers" . . . . . 97.37 38 100.00 100.00 1.90e-17 . . . . 6351 1 3 no PDB 1XSW . "The Solid-State Nmr Structure Of Kaliotoxin" . . . . . 100.00 38 100.00 100.00 5.33e-18 . . . . 6351 1 4 no PDB 2KTX . "Complete Kaliotoxin From Androctonus Mauretanicus Mauretanicus, Nmr, 18 Structures" . . . . . 100.00 38 100.00 100.00 5.33e-18 . . . . 6351 1 5 no PDB 2UVS . "High Resolution Solid-State Nmr Structure Of Kaliotoxin" . . . . . 100.00 38 100.00 100.00 5.33e-18 . . . . 6351 1 6 no PDB 3ODV . "X-Ray Structure Of Kaliotoxin By Racemic Protein Crystallography" . . . . . 100.00 38 100.00 100.00 5.33e-18 . . . . 6351 1 7 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 1.88e-17 . . . . 6351 1 8 no SP P24662 . "RecName: Full=Potassium channel toxin alpha-KTx 3.1; AltName: Full=Kaliotoxin-1; Short=KTX-1 [Androctonus mauritanicus mauritan" . . . . . 100.00 38 100.00 100.00 5.33e-18 . . . . 6351 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Kaliotoxin common 6351 1 KTX abbreviation 6351 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 . 6351 1 2 . VAL . 6351 1 3 . GLU . 6351 1 4 . ILE . 6351 1 5 . ASN . 6351 1 6 . VAL . 6351 1 7 . LYS . 6351 1 8 . CYS . 6351 1 9 . SER . 6351 1 10 . GLY . 6351 1 11 . SER . 6351 1 12 . PRO . 6351 1 13 . GLN . 6351 1 14 . CYS . 6351 1 15 . LEU . 6351 1 16 . LYS . 6351 1 17 . PRO . 6351 1 18 . CYS . 6351 1 19 . LYS . 6351 1 20 . ASP . 6351 1 21 . ALA . 6351 1 22 . GLY . 6351 1 23 . MET . 6351 1 24 . ARG . 6351 1 25 . PHE . 6351 1 26 . GLY . 6351 1 27 . LYS . 6351 1 28 . CYS . 6351 1 29 . MET . 6351 1 30 . ASN . 6351 1 31 . ARG . 6351 1 32 . LYS . 6351 1 33 . CYS . 6351 1 34 . HIS . 6351 1 35 . CYS . 6351 1 36 . THR . 6351 1 37 . PRO . 6351 1 38 . LYS . 6351 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 6351 1 . VAL 2 2 6351 1 . GLU 3 3 6351 1 . ILE 4 4 6351 1 . ASN 5 5 6351 1 . VAL 6 6 6351 1 . LYS 7 7 6351 1 . CYS 8 8 6351 1 . SER 9 9 6351 1 . GLY 10 10 6351 1 . SER 11 11 6351 1 . PRO 12 12 6351 1 . GLN 13 13 6351 1 . CYS 14 14 6351 1 . LEU 15 15 6351 1 . LYS 16 16 6351 1 . PRO 17 17 6351 1 . CYS 18 18 6351 1 . LYS 19 19 6351 1 . ASP 20 20 6351 1 . ALA 21 21 6351 1 . GLY 22 22 6351 1 . MET 23 23 6351 1 . ARG 24 24 6351 1 . PHE 25 25 6351 1 . GLY 26 26 6351 1 . LYS 27 27 6351 1 . CYS 28 28 6351 1 . MET 29 29 6351 1 . ASN 30 30 6351 1 . ARG 31 31 6351 1 . LYS 32 32 6351 1 . CYS 33 33 6351 1 . HIS 34 34 6351 1 . CYS 35 35 6351 1 . THR 36 36 6351 1 . PRO 37 37 6351 1 . LYS 38 38 6351 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 6351 _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 $KTX . 6859 . . 'Androctonus mauretanicus' 'Androctonus mauretanicus' . . Eukaryota Metazoa Androctonus mauretanicus . . . . . . . . . . . . . . . . . . . . . 6351 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 6351 _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 $KTX . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6351 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6351 _Sample.ID 1 _Sample.Type solid _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 Kaliotoxin '[U-13C; U-15N]' . . 1 $KTX . . . . . mM . . . . 6351 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6351 _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 7 0.2 n/a 6351 1 temperature 263 1 K 6351 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6351 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6351 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6351 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 800 . . . 6351 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 6351 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 6351 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6351 _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 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6351 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6351 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6351 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6351 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 N N 15 115.4 0.1 . 1 . . . . . . . . 6351 1 2 . 1 1 1 1 GLY CA C 13 43.3 0.1 . 1 . . . . . . . . 6351 1 3 . 1 1 1 1 GLY C C 13 169.6 0.1 . 1 . . . . . . . . 6351 1 4 . 1 1 2 2 VAL N N 15 118.7 0.1 . 1 . . . . . . . . 6351 1 5 . 1 1 2 2 VAL CA C 13 60.6 0.1 . 1 . . . . . . . . 6351 1 6 . 1 1 2 2 VAL CB C 13 34.9 0.1 . 1 . . . . . . . . 6351 1 7 . 1 1 2 2 VAL CG1 C 13 20.7 0.1 . 1 . . . . . . . . 6351 1 8 . 1 1 2 2 VAL CG2 C 13 20.7 0.1 . 1 . . . . . . . . 6351 1 9 . 1 1 3 3 GLU N N 15 126.9 0.1 . 1 . . . . . . . . 6351 1 10 . 1 1 3 3 GLU CA C 13 56.1 0.1 . 1 . . . . . . . . 6351 1 11 . 1 1 3 3 GLU CB C 13 33.4 0.1 . 1 . . . . . . . . 6351 1 12 . 1 1 3 3 GLU CG C 13 35.9 0.1 . 1 . . . . . . . . 6351 1 13 . 1 1 4 4 ILE N N 15 117.3 0.1 . 1 . . . . . . . . 6351 1 14 . 1 1 4 4 ILE CA C 13 59.3 0.1 . 1 . . . . . . . . 6351 1 15 . 1 1 4 4 ILE C C 13 175.3 0.1 . 1 . . . . . . . . 6351 1 16 . 1 1 4 4 ILE CB C 13 41 0.1 . 1 . . . . . . . . 6351 1 17 . 1 1 4 4 ILE CG2 C 13 17.6 0.1 . 1 . . . . . . . . 6351 1 18 . 1 1 4 4 ILE CG1 C 13 26 0.1 . 1 . . . . . . . . 6351 1 19 . 1 1 4 4 ILE CD1 C 13 13.6 0.1 . 1 . . . . . . . . 6351 1 20 . 1 1 5 5 ASN CA C 13 52.4 0.1 . 1 . . . . . . . . 6351 1 21 . 1 1 5 5 ASN CB C 13 36.7 0.1 . 1 . . . . . . . . 6351 1 22 . 1 1 6 6 VAL N N 15 121 0.1 . 1 . . . . . . . . 6351 1 23 . 1 1 6 6 VAL CA C 13 61.5 0.1 . 1 . . . . . . . . 6351 1 24 . 1 1 6 6 VAL C C 13 174.5 0.1 . 1 . . . . . . . . 6351 1 25 . 1 1 6 6 VAL CB C 13 36.7 0.1 . 1 . . . . . . . . 6351 1 26 . 1 1 6 6 VAL CG1 C 13 21.9 0.1 . 1 . . . . . . . . 6351 1 27 . 1 1 6 6 VAL CG2 C 13 21.2 0.1 . 1 . . . . . . . . 6351 1 28 . 1 1 7 7 LYS N N 15 127.2 0.1 . 1 . . . . . . . . 6351 1 29 . 1 1 7 7 LYS CA C 13 55.9 0.1 . 1 . . . . . . . . 6351 1 30 . 1 1 7 7 LYS C C 13 174.8 0.1 . 1 . . . . . . . . 6351 1 31 . 1 1 7 7 LYS CB C 13 33.3 0.1 . 1 . . . . . . . . 6351 1 32 . 1 1 7 7 LYS CG C 13 25 0.1 . 1 . . . . . . . . 6351 1 33 . 1 1 7 7 LYS CD C 13 29.4 0.1 . 1 . . . . . . . . 6351 1 34 . 1 1 8 8 CYS N N 15 114.8 0.1 . 1 . . . . . . . . 6351 1 35 . 1 1 8 8 CYS CA C 13 54 0.1 . 1 . . . . . . . . 6351 1 36 . 1 1 8 8 CYS C C 13 172.9 0.1 . 1 . . . . . . . . 6351 1 37 . 1 1 8 8 CYS CB C 13 46.2 0.1 . 1 . . . . . . . . 6351 1 38 . 1 1 9 9 SER N N 15 111.7 0.1 . 1 . . . . . . . . 6351 1 39 . 1 1 9 9 SER CA C 13 57.7 0.1 . 1 . . . . . . . . 6351 1 40 . 1 1 9 9 SER C C 13 173.9 0.1 . 1 . . . . . . . . 6351 1 41 . 1 1 9 9 SER CB C 13 64.5 0.1 . 1 . . . . . . . . 6351 1 42 . 1 1 10 10 GLY N N 15 108.7 0.1 . 1 . . . . . . . . 6351 1 43 . 1 1 10 10 GLY CA C 13 44.5 0.1 . 1 . . . . . . . . 6351 1 44 . 1 1 10 10 GLY C C 13 173.9 0.1 . 1 . . . . . . . . 6351 1 45 . 1 1 11 11 SER N N 15 120.3 0.1 . 1 . . . . . . . . 6351 1 46 . 1 1 11 11 SER CA C 13 61.2 0.1 . 1 . . . . . . . . 6351 1 47 . 1 1 11 11 SER C C 13 173 0.1 . 1 . . . . . . . . 6351 1 48 . 1 1 11 11 SER CB C 13 64.3 0.1 . 1 . . . . . . . . 6351 1 49 . 1 1 12 12 PRO N N 15 136.5 0.1 . 1 . . . . . . . . 6351 1 50 . 1 1 12 12 PRO CA C 13 66.1 0.1 . 1 . . . . . . . . 6351 1 51 . 1 1 12 12 PRO C C 13 177.3 0.1 . 1 . . . . . . . . 6351 1 52 . 1 1 12 12 PRO CB C 13 31.2 0.1 . 1 . . . . . . . . 6351 1 53 . 1 1 12 12 PRO CG C 13 28.6 0.1 . 1 . . . . . . . . 6351 1 54 . 1 1 12 12 PRO CD C 13 51.4 0.1 . 1 . . . . . . . . 6351 1 55 . 1 1 13 13 GLN N N 15 110.9 0.1 . 1 . . . . . . . . 6351 1 56 . 1 1 13 13 GLN CA C 13 57 0.1 . 1 . . . . . . . . 6351 1 57 . 1 1 13 13 GLN CB C 13 28.8 0.1 . 1 . . . . . . . . 6351 1 58 . 1 1 13 13 GLN CG C 13 33.8 0.1 . 1 . . . . . . . . 6351 1 59 . 1 1 13 13 GLN CD C 13 180.4 0.1 . 1 . . . . . . . . 6351 1 60 . 1 1 14 14 CYS N N 15 112.2 0.1 . 1 . . . . . . . . 6351 1 61 . 1 1 15 15 LEU N N 15 121.8 0.1 . 1 . . . . . . . . 6351 1 62 . 1 1 15 15 LEU CA C 13 58.4 0.1 . 1 . . . . . . . . 6351 1 63 . 1 1 15 15 LEU CB C 13 41.3 0.1 . 1 . . . . . . . . 6351 1 64 . 1 1 15 15 LEU CG C 13 27.1 0.1 . 1 . . . . . . . . 6351 1 65 . 1 1 15 15 LEU CD1 C 13 25.1 0.1 . 1 . . . . . . . . 6351 1 66 . 1 1 15 15 LEU CD2 C 13 22.7 0.1 . 1 . . . . . . . . 6351 1 67 . 1 1 16 16 LYS CA C 13 60.5 0.1 . 1 . . . . . . . . 6351 1 68 . 1 1 16 16 LYS CB C 13 29.3 0.1 . 1 . . . . . . . . 6351 1 69 . 1 1 16 16 LYS CG C 13 25.2 0.1 . 1 . . . . . . . . 6351 1 70 . 1 1 17 17 PRO N N 15 133.4 0.1 . 1 . . . . . . . . 6351 1 71 . 1 1 17 17 PRO CA C 13 66.3 0.1 . 1 . . . . . . . . 6351 1 72 . 1 1 17 17 PRO C C 13 176.6 0.1 . 1 . . . . . . . . 6351 1 73 . 1 1 17 17 PRO CB C 13 31.4 0.1 . 1 . . . . . . . . 6351 1 74 . 1 1 17 17 PRO CG C 13 28.4 0.1 . 1 . . . . . . . . 6351 1 75 . 1 1 17 17 PRO CD C 13 49.7 0.1 . 1 . . . . . . . . 6351 1 76 . 1 1 18 18 CYS N N 15 110.5 0.1 . 1 . . . . . . . . 6351 1 77 . 1 1 21 21 ALA N N 15 119.6 0.1 . 1 . . . . . . . . 6351 1 78 . 1 1 21 21 ALA CA C 13 51.3 0.1 . 1 . . . . . . . . 6351 1 79 . 1 1 21 21 ALA C C 13 175.6 0.1 . 1 . . . . . . . . 6351 1 80 . 1 1 21 21 ALA CB C 13 18.4 0.1 . 1 . . . . . . . . 6351 1 81 . 1 1 22 22 GLY N N 15 105.6 0.1 . 1 . . . . . . . . 6351 1 82 . 1 1 22 22 GLY CA C 13 45.5 0.1 . 1 . . . . . . . . 6351 1 83 . 1 1 22 22 GLY C C 13 174.1 0.1 . 1 . . . . . . . . 6351 1 84 . 1 1 23 23 MET N N 15 119.4 0.1 . 1 . . . . . . . . 6351 1 85 . 1 1 23 23 MET CA C 13 53.9 0.1 . 1 . . . . . . . . 6351 1 86 . 1 1 23 23 MET CB C 13 31.2 0.1 . 1 . . . . . . . . 6351 1 87 . 1 1 24 24 ARG CA C 13 52.3 0.1 . 1 . . . . . . . . 6351 1 88 . 1 1 24 24 ARG C C 13 178 0.1 . 1 . . . . . . . . 6351 1 89 . 1 1 24 24 ARG CB C 13 36.9 0.1 . 1 . . . . . . . . 6351 1 90 . 1 1 25 25 PHE N N 15 120.4 0.1 . 1 . . . . . . . . 6351 1 91 . 1 1 25 25 PHE CA C 13 54.8 0.1 . 1 . . . . . . . . 6351 1 92 . 1 1 25 25 PHE CB C 13 36.7 0.1 . 1 . . . . . . . . 6351 1 93 . 1 1 26 26 GLY N N 15 106.5 0.1 . 1 . . . . . . . . 6351 1 94 . 1 1 26 26 GLY CA C 13 45.9 0.1 . 1 . . . . . . . . 6351 1 95 . 1 1 26 26 GLY C C 13 174.5 0.1 . 1 . . . . . . . . 6351 1 96 . 1 1 27 27 LYS N N 15 118.5 0.1 . 1 . . . . . . . . 6351 1 97 . 1 1 27 27 LYS C C 13 175.1 0.1 . 1 . . . . . . . . 6351 1 98 . 1 1 27 27 LYS CB C 13 33.5 0.1 . 1 . . . . . . . . 6351 1 99 . 1 1 27 27 LYS CG C 13 25.1 0.1 . 1 . . . . . . . . 6351 1 100 . 1 1 27 27 LYS CD C 13 29.3 0.1 . 1 . . . . . . . . 6351 1 101 . 1 1 28 28 CYS CA C 13 54.2 0.1 . 1 . . . . . . . . 6351 1 102 . 1 1 28 28 CYS CB C 13 37.5 0.1 . 1 . . . . . . . . 6351 1 103 . 1 1 29 29 MET CA C 13 55 0.1 . 1 . . . . . . . . 6351 1 104 . 1 1 29 29 MET CB C 13 35.4 0.1 . 1 . . . . . . . . 6351 1 105 . 1 1 29 29 MET CG C 13 31.4 0.1 . 1 . . . . . . . . 6351 1 106 . 1 1 32 32 LYS CA C 13 54.9 0.1 . 1 . . . . . . . . 6351 1 107 . 1 1 32 32 LYS CB C 13 36.6 0.1 . 1 . . . . . . . . 6351 1 108 . 1 1 32 32 LYS CG C 13 24.7 0.1 . 1 . . . . . . . . 6351 1 109 . 1 1 32 32 LYS CD C 13 28.6 0.1 . 1 . . . . . . . . 6351 1 110 . 1 1 33 33 CYS N N 15 120 0.1 . 1 . . . . . . . . 6351 1 111 . 1 1 33 33 CYS CA C 13 55.1 0.1 . 1 . . . . . . . . 6351 1 112 . 1 1 33 33 CYS C C 13 173.5 0.1 . 1 . . . . . . . . 6351 1 113 . 1 1 33 33 CYS CB C 13 38.1 0.1 . 1 . . . . . . . . 6351 1 114 . 1 1 34 34 HIS N N 15 118.9 0.1 . 1 . . . . . . . . 6351 1 115 . 1 1 34 34 HIS CA C 13 52.2 0.1 . 1 . . . . . . . . 6351 1 116 . 1 1 35 35 CYS N N 15 116.9 0.1 . 1 . . . . . . . . 6351 1 117 . 1 1 35 35 CYS CA C 13 54.5 0.1 . 1 . . . . . . . . 6351 1 118 . 1 1 35 35 CYS CB C 13 33.4 0.1 . 1 . . . . . . . . 6351 1 119 . 1 1 36 36 THR CA C 13 60.2 0.1 . 1 . . . . . . . . 6351 1 120 . 1 1 36 36 THR C C 13 172 0.1 . 1 . . . . . . . . 6351 1 121 . 1 1 36 36 THR CB C 13 71 0.1 . 1 . . . . . . . . 6351 1 122 . 1 1 36 36 THR CG2 C 13 20.7 0.1 . 1 . . . . . . . . 6351 1 123 . 1 1 37 37 PRO CA C 13 62.8 0.1 . 1 . . . . . . . . 6351 1 124 . 1 1 37 37 PRO C C 13 176.1 0.1 . 1 . . . . . . . . 6351 1 125 . 1 1 37 37 PRO CB C 13 32.6 0.1 . 1 . . . . . . . . 6351 1 126 . 1 1 37 37 PRO CG C 13 27.5 0.1 . 1 . . . . . . . . 6351 1 127 . 1 1 37 37 PRO CD C 13 51.6 0.1 . 1 . . . . . . . . 6351 1 stop_ save_