data_4760 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4760 _Entry.Title ; Structural and Functional Differences of Two Toxins from the Scorpion Pandinus Imperator ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-06-12 _Entry.Accession_date 2000-06-12 _Entry.Last_release_date 2000-06-27 _Entry.Original_release_date 2000-06-27 _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 . _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 K. Klenk . C. . 4760 2 T. Tenenholz . C. . 4760 3 D. Matteson . R. . 4760 4 R. Rogowski . S. . 4760 5 M. Blaustein . P. . 4760 6 D. Weber . J. . 4760 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4760 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 225 4760 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 . . 2000-06-27 2000-06-12 original author . 4760 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4760 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20178341 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structural and Functional Differences of Two Toxins from the Scorpion Pandinus Imperator ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proteins: Struct., Funct., Genet.' _Citation.Journal_name_full . _Citation.Journal_volume 38 _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 441 _Citation.Page_last 449 _Citation.Year 2000 _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 K. Klenk . C. . 4760 1 2 T. Tenenholz . C. . 4760 1 3 D. Matteson . R. . 4760 1 4 R. Rogowski . S. . 4760 1 5 M. Blaustein . P. . 4760 1 6 D. Weber . J. . 4760 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SCORPION TOXIN' 4760 1 'POTASSIUM CHANNELS BLOCKERS' 4760 1 'ALPHA-K TOXIN FAMILY' 4760 1 NEUROTOXIN 4760 1 'NMR SOLUTION STRUCTURE' 4760 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PiTX-Kb _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PiTX-Kb _Assembly.Entry_ID 4760 _Assembly.ID 1 _Assembly.Name 'Pandinotoxin K-beta' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 4760 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 'Pandinotoxin K-beta' 1 $PiTX-Kb . . . native . . . . . 4760 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1C49 . 'A Chain A, Structural And Functional Differences Of Two Toxins From The Scorpion Pandinus Imperator' . . . . 4760 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Pandinotoxin K-beta' system 4760 1 PiTX-Kb abbreviation 4760 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PiTX-Kb _Entity.Sf_category entity _Entity.Sf_framecode PiTX-Kb _Entity.Entry_ID 4760 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Pandinotoxin K-beta' _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 ; TISCTNEKQCYPHCKKETGY PNAKCMNRKCKCFGR ; _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 35 _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 4068 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 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 1C49 . "Structural And Functional Differences Of Two Toxins From The Scorpion Pandinus Imperator" . . . . . 100.00 35 100.00 100.00 8.26e-16 . . . . 4760 1 2 no PDB 2PTA . "Pandinus Toxin K-A (Pitx-Ka) From Pandinus Imperator, Nmr, 20 Structures" . . . . . 100.00 35 97.14 97.14 7.68e-15 . . . . 4760 1 3 no GB AAB52576 . "toxin K-alpha [Pandinus imperator]" . . . . . 100.00 47 97.14 97.14 2.90e-15 . . . . 4760 1 4 no SP P55927 . "RecName: Full=Potassium channel toxin alpha-KTx 7.1; AltName: Full=Pandinotoxin-alpha; AltName: Full=Potassium channel-blocking" . . . . . 100.00 47 97.14 97.14 2.90e-15 . . . . 4760 1 5 no SP P55928 . "RecName: Full=Potassium channel toxin alpha-KTx 7.2; AltName: Full=Pandinotoxin-beta; AltName: Full=Potassium channel-blocking " . . . . . 100.00 35 100.00 100.00 8.26e-16 . . . . 4760 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Pandinotoxin K-beta' common 4760 1 PiTX-Kb abbreviation 4760 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 4 THR . 4760 1 2 5 ILE . 4760 1 3 6 SER . 4760 1 4 7 CYS . 4760 1 5 8 THR . 4760 1 6 9 ASN . 4760 1 7 10 GLU . 4760 1 8 11 LYS . 4760 1 9 12 GLN . 4760 1 10 13 CYS . 4760 1 11 14 TYR . 4760 1 12 15 PRO . 4760 1 13 16 HIS . 4760 1 14 17 CYS . 4760 1 15 18 LYS . 4760 1 16 19 LYS . 4760 1 17 20 GLU . 4760 1 18 21 THR . 4760 1 19 22 GLY . 4760 1 20 23 TYR . 4760 1 21 24 PRO . 4760 1 22 25 ASN . 4760 1 23 26 ALA . 4760 1 24 27 LYS . 4760 1 25 28 CYS . 4760 1 26 29 MET . 4760 1 27 30 ASN . 4760 1 28 31 ARG . 4760 1 29 32 LYS . 4760 1 30 33 CYS . 4760 1 31 34 LYS . 4760 1 32 35 CYS . 4760 1 33 36 PHE . 4760 1 34 37 GLY . 4760 1 35 38 ARG . 4760 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 . THR 1 1 4760 1 . ILE 2 2 4760 1 . SER 3 3 4760 1 . CYS 4 4 4760 1 . THR 5 5 4760 1 . ASN 6 6 4760 1 . GLU 7 7 4760 1 . LYS 8 8 4760 1 . GLN 9 9 4760 1 . CYS 10 10 4760 1 . TYR 11 11 4760 1 . PRO 12 12 4760 1 . HIS 13 13 4760 1 . CYS 14 14 4760 1 . LYS 15 15 4760 1 . LYS 16 16 4760 1 . GLU 17 17 4760 1 . THR 18 18 4760 1 . GLY 19 19 4760 1 . TYR 20 20 4760 1 . PRO 21 21 4760 1 . ASN 22 22 4760 1 . ALA 23 23 4760 1 . LYS 24 24 4760 1 . CYS 25 25 4760 1 . MET 26 26 4760 1 . ASN 27 27 4760 1 . ARG 28 28 4760 1 . LYS 29 29 4760 1 . CYS 30 30 4760 1 . LYS 31 31 4760 1 . CYS 32 32 4760 1 . PHE 33 33 4760 1 . GLY 34 34 4760 1 . ARG 35 35 4760 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 4760 _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 $PiTX-Kb . 55084 . . 'Pandinus imperator' 'emperor scorpion' . . Eukaryota Metazoa Pandinus imperator . . . . . . . . . . . . . . . . . . . . . 4760 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 4760 _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 $PiTX-Kb . 'recombinant technology' 'Escherichia coli' Bacteria . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . . . . PSR9 . . . . . . 4760 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4760 _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 'Pandinotoxin K-beta' . . . 1 $PiTX-Kb . . 4.36 . . mM . . . . 4760 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4760 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.50 0.05 n/a 4760 1 temperature 310.00 0.05 K 4760 1 'ionic strength' 1.44 . mM 4760 1 pressure 1 . atm 4760 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4760 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details BRUNGER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'REFINEMENT, STRUCTURE SOLUTION' 4760 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4760 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 4760 _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 Bruker DMX . 600 . . . 4760 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 4760 _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 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4760 1 2 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4760 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4760 1 4 ROESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4760 1 5 P.E.COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4760 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4760 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4760 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4760 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4760 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name ROESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4760 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name P.E.COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.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 4760 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4760 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4760 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 4760 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 THR HA H 1 4.13 0.02 . 1 . . . . . . . . 4760 1 2 . 1 1 1 1 THR HB H 1 3.93 0.02 . 1 . . . . . . . . 4760 1 3 . 1 1 1 1 THR HG21 H 1 1.28 0.02 . 1 . . . . . . . . 4760 1 4 . 1 1 1 1 THR HG22 H 1 1.28 0.02 . 1 . . . . . . . . 4760 1 5 . 1 1 1 1 THR HG23 H 1 1.28 0.02 . 1 . . . . . . . . 4760 1 6 . 1 1 2 2 ILE H H 1 8.54 0.02 . 1 . . . . . . . . 4760 1 7 . 1 1 2 2 ILE HA H 1 4.30 0.02 . 1 . . . . . . . . 4760 1 8 . 1 1 2 2 ILE HB H 1 1.62 0.02 . 1 . . . . . . . . 4760 1 9 . 1 1 2 2 ILE HG12 H 1 1.07 0.02 . 2 . . . . . . . . 4760 1 10 . 1 1 2 2 ILE HG13 H 1 0.81 0.02 . 2 . . . . . . . . 4760 1 11 . 1 1 2 2 ILE HG21 H 1 0.65 0.02 . 1 . . . . . . . . 4760 1 12 . 1 1 2 2 ILE HG22 H 1 0.65 0.02 . 1 . . . . . . . . 4760 1 13 . 1 1 2 2 ILE HG23 H 1 0.65 0.02 . 1 . . . . . . . . 4760 1 14 . 1 1 2 2 ILE HD11 H 1 0.61 0.02 . 1 . . . . . . . . 4760 1 15 . 1 1 2 2 ILE HD12 H 1 0.61 0.02 . 1 . . . . . . . . 4760 1 16 . 1 1 2 2 ILE HD13 H 1 0.61 0.02 . 1 . . . . . . . . 4760 1 17 . 1 1 3 3 SER H H 1 8.29 0.02 . 1 . . . . . . . . 4760 1 18 . 1 1 3 3 SER HA H 1 5.00 0.02 . 1 . . . . . . . . 4760 1 19 . 1 1 3 3 SER HB2 H 1 3.88 0.02 . 2 . . . . . . . . 4760 1 20 . 1 1 3 3 SER HB3 H 1 3.82 0.02 . 2 . . . . . . . . 4760 1 21 . 1 1 4 4 CYS H H 1 7.89 0.02 . 1 . . . . . . . . 4760 1 22 . 1 1 4 4 CYS HA H 1 4.85 0.02 . 1 . . . . . . . . 4760 1 23 . 1 1 4 4 CYS HB2 H 1 2.87 0.02 . 1 . . . . . . . . 4760 1 24 . 1 1 4 4 CYS HB3 H 1 3.33 0.02 . 1 . . . . . . . . 4760 1 25 . 1 1 5 5 THR H H 1 9.34 0.02 . 1 . . . . . . . . 4760 1 26 . 1 1 5 5 THR HA H 1 4.38 0.02 . 1 . . . . . . . . 4760 1 27 . 1 1 5 5 THR HB H 1 4.30 0.02 . 1 . . . . . . . . 4760 1 28 . 1 1 5 5 THR HG21 H 1 1.16 0.02 . 1 . . . . . . . . 4760 1 29 . 1 1 5 5 THR HG22 H 1 1.16 0.02 . 1 . . . . . . . . 4760 1 30 . 1 1 5 5 THR HG23 H 1 1.16 0.02 . 1 . . . . . . . . 4760 1 31 . 1 1 6 6 ASN H H 1 7.86 0.02 . 1 . . . . . . . . 4760 1 32 . 1 1 6 6 ASN HA H 1 4.79 0.02 . 1 . . . . . . . . 4760 1 33 . 1 1 6 6 ASN HB2 H 1 2.87 0.02 . 2 . . . . . . . . 4760 1 34 . 1 1 6 6 ASN HB3 H 1 2.75 0.02 . 2 . . . . . . . . 4760 1 35 . 1 1 6 6 ASN HD21 H 1 7.49 0.02 . 2 . . . . . . . . 4760 1 36 . 1 1 6 6 ASN HD22 H 1 6.77 0.02 . 2 . . . . . . . . 4760 1 37 . 1 1 7 7 GLU H H 1 9.02 0.02 . 1 . . . . . . . . 4760 1 38 . 1 1 7 7 GLU HA H 1 3.69 0.02 . 1 . . . . . . . . 4760 1 39 . 1 1 7 7 GLU HB2 H 1 2.13 0.02 . 1 . . . . . . . . 4760 1 40 . 1 1 7 7 GLU HB3 H 1 2.13 0.02 . 1 . . . . . . . . 4760 1 41 . 1 1 7 7 GLU HG2 H 1 2.34 0.02 . 2 . . . . . . . . 4760 1 42 . 1 1 7 7 GLU HG3 H 1 2.24 0.02 . 2 . . . . . . . . 4760 1 43 . 1 1 8 8 LYS H H 1 8.03 0.02 . 1 . . . . . . . . 4760 1 44 . 1 1 8 8 LYS HA H 1 2.65 0.02 . 1 . . . . . . . . 4760 1 45 . 1 1 8 8 LYS HB2 H 1 1.60 0.02 . 1 . . . . . . . . 4760 1 46 . 1 1 8 8 LYS HB3 H 1 1.66 0.02 . 1 . . . . . . . . 4760 1 47 . 1 1 8 8 LYS HG2 H 1 1.32 0.02 . 1 . . . . . . . . 4760 1 48 . 1 1 8 8 LYS HG3 H 1 1.32 0.02 . 1 . . . . . . . . 4760 1 49 . 1 1 8 8 LYS HD2 H 1 1.38 0.02 . 1 . . . . . . . . 4760 1 50 . 1 1 8 8 LYS HD3 H 1 1.38 0.02 . 1 . . . . . . . . 4760 1 51 . 1 1 9 9 GLN H H 1 7.34 0.02 . 1 . . . . . . . . 4760 1 52 . 1 1 9 9 GLN HA H 1 4.02 0.02 . 1 . . . . . . . . 4760 1 53 . 1 1 9 9 GLN HB2 H 1 2.25 0.02 . 1 . . . . . . . . 4760 1 54 . 1 1 9 9 GLN HB3 H 1 2.12 0.02 . 1 . . . . . . . . 4760 1 55 . 1 1 9 9 GLN HG2 H 1 2.49 0.02 . 2 . . . . . . . . 4760 1 56 . 1 1 9 9 GLN HG3 H 1 2.41 0.02 . 2 . . . . . . . . 4760 1 57 . 1 1 9 9 GLN HE21 H 1 6.76 0.02 . 2 . . . . . . . . 4760 1 58 . 1 1 9 9 GLN HE22 H 1 7.44 0.02 . 2 . . . . . . . . 4760 1 59 . 1 1 10 10 CYS H H 1 7.73 0.02 . 1 . . . . . . . . 4760 1 60 . 1 1 10 10 CYS HA H 1 4.57 0.02 . 1 . . . . . . . . 4760 1 61 . 1 1 10 10 CYS HB2 H 1 3.00 0.02 . 1 . . . . . . . . 4760 1 62 . 1 1 10 10 CYS HB3 H 1 3.00 0.02 . 1 . . . . . . . . 4760 1 63 . 1 1 11 11 TYR H H 1 7.28 0.02 . 1 . . . . . . . . 4760 1 64 . 1 1 11 11 TYR HA H 1 5.10 0.02 . 1 . . . . . . . . 4760 1 65 . 1 1 11 11 TYR HB2 H 1 3.38 0.02 . 1 . . . . . . . . 4760 1 66 . 1 1 11 11 TYR HB3 H 1 3.20 0.02 . 1 . . . . . . . . 4760 1 67 . 1 1 11 11 TYR HD1 H 1 7.19 0.02 . 1 . . . . . . . . 4760 1 68 . 1 1 11 11 TYR HD2 H 1 7.19 0.02 . 1 . . . . . . . . 4760 1 69 . 1 1 11 11 TYR HE1 H 1 6.84 0.02 . 1 . . . . . . . . 4760 1 70 . 1 1 11 11 TYR HE2 H 1 6.84 0.02 . 1 . . . . . . . . 4760 1 71 . 1 1 12 12 PRO HA H 1 4.30 0.02 . 1 . . . . . . . . 4760 1 72 . 1 1 12 12 PRO HB2 H 1 2.34 0.02 . 2 . . . . . . . . 4760 1 73 . 1 1 12 12 PRO HB3 H 1 1.85 0.02 . 2 . . . . . . . . 4760 1 74 . 1 1 12 12 PRO HG2 H 1 2.06 0.02 . 1 . . . . . . . . 4760 1 75 . 1 1 12 12 PRO HG3 H 1 2.06 0.02 . 1 . . . . . . . . 4760 1 76 . 1 1 12 12 PRO HD2 H 1 3.86 0.02 . 2 . . . . . . . . 4760 1 77 . 1 1 12 12 PRO HD3 H 1 3.77 0.02 . 2 . . . . . . . . 4760 1 78 . 1 1 13 13 HIS H H 1 7.76 0.02 . 1 . . . . . . . . 4760 1 79 . 1 1 13 13 HIS HA H 1 4.39 0.02 . 1 . . . . . . . . 4760 1 80 . 1 1 13 13 HIS HB2 H 1 3.40 0.02 . 2 . . . . . . . . 4760 1 81 . 1 1 13 13 HIS HB3 H 1 3.27 0.02 . 2 . . . . . . . . 4760 1 82 . 1 1 13 13 HIS HD1 H 1 7.12 0.02 . 2 . . . . . . . . 4760 1 83 . 1 1 13 13 HIS HE2 H 1 8.68 0.02 . 2 . . . . . . . . 4760 1 84 . 1 1 14 14 CYS H H 1 8.69 0.02 . 1 . . . . . . . . 4760 1 85 . 1 1 14 14 CYS HA H 1 4.60 0.02 . 1 . . . . . . . . 4760 1 86 . 1 1 14 14 CYS HB2 H 1 2.90 0.02 . 1 . . . . . . . . 4760 1 87 . 1 1 14 14 CYS HB3 H 1 3.49 0.02 . 1 . . . . . . . . 4760 1 88 . 1 1 15 15 LYS H H 1 8.88 0.02 . 1 . . . . . . . . 4760 1 89 . 1 1 15 15 LYS HA H 1 3.58 0.02 . 1 . . . . . . . . 4760 1 90 . 1 1 15 15 LYS HB2 H 1 1.87 0.02 . 2 . . . . . . . . 4760 1 91 . 1 1 15 15 LYS HB3 H 1 1.45 0.02 . 2 . . . . . . . . 4760 1 92 . 1 1 15 15 LYS HG2 H 1 1.01 0.02 . 1 . . . . . . . . 4760 1 93 . 1 1 15 15 LYS HG3 H 1 1.01 0.02 . 1 . . . . . . . . 4760 1 94 . 1 1 15 15 LYS HD2 H 1 1.23 0.02 . 1 . . . . . . . . 4760 1 95 . 1 1 15 15 LYS HD3 H 1 1.23 0.02 . 1 . . . . . . . . 4760 1 96 . 1 1 15 15 LYS HE2 H 1 2.84 0.02 . 1 . . . . . . . . 4760 1 97 . 1 1 15 15 LYS HE3 H 1 2.84 0.02 . 1 . . . . . . . . 4760 1 98 . 1 1 16 16 LYS H H 1 7.61 0.02 . 1 . . . . . . . . 4760 1 99 . 1 1 16 16 LYS HA H 1 3.99 0.02 . 1 . . . . . . . . 4760 1 100 . 1 1 16 16 LYS HB2 H 1 1.93 0.02 . 2 . . . . . . . . 4760 1 101 . 1 1 16 16 LYS HB3 H 1 1.90 0.02 . 2 . . . . . . . . 4760 1 102 . 1 1 16 16 LYS HG2 H 1 1.48 0.02 . 2 . . . . . . . . 4760 1 103 . 1 1 16 16 LYS HG3 H 1 1.41 0.02 . 2 . . . . . . . . 4760 1 104 . 1 1 16 16 LYS HD2 H 1 1.68 0.02 . 1 . . . . . . . . 4760 1 105 . 1 1 16 16 LYS HD3 H 1 1.68 0.02 . 1 . . . . . . . . 4760 1 106 . 1 1 16 16 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . 4760 1 107 . 1 1 16 16 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . 4760 1 108 . 1 1 17 17 GLU H H 1 7.94 0.02 . 1 . . . . . . . . 4760 1 109 . 1 1 17 17 GLU HA H 1 4.19 0.02 . 1 . . . . . . . . 4760 1 110 . 1 1 17 17 GLU HB2 H 1 2.14 0.02 . 2 . . . . . . . . 4760 1 111 . 1 1 17 17 GLU HB3 H 1 1.97 0.02 . 2 . . . . . . . . 4760 1 112 . 1 1 17 17 GLU HG2 H 1 2.32 0.02 . 2 . . . . . . . . 4760 1 113 . 1 1 17 17 GLU HG3 H 1 2.25 0.02 . 2 . . . . . . . . 4760 1 114 . 1 1 18 18 THR H H 1 8.40 0.02 . 1 . . . . . . . . 4760 1 115 . 1 1 18 18 THR HA H 1 4.78 0.02 . 1 . . . . . . . . 4760 1 116 . 1 1 18 18 THR HB H 1 4.50 0.02 . 1 . . . . . . . . 4760 1 117 . 1 1 18 18 THR HG21 H 1 1.24 0.02 . 1 . . . . . . . . 4760 1 118 . 1 1 18 18 THR HG22 H 1 1.24 0.02 . 1 . . . . . . . . 4760 1 119 . 1 1 18 18 THR HG23 H 1 1.24 0.02 . 1 . . . . . . . . 4760 1 120 . 1 1 19 19 GLY H H 1 7.92 0.02 . 1 . . . . . . . . 4760 1 121 . 1 1 19 19 GLY HA2 H 1 3.56 0.02 . 2 . . . . . . . . 4760 1 122 . 1 1 19 19 GLY HA3 H 1 4.24 0.02 . 2 . . . . . . . . 4760 1 123 . 1 1 20 20 TYR H H 1 8.25 0.02 . 1 . . . . . . . . 4760 1 124 . 1 1 20 20 TYR HA H 1 4.80 0.02 . 1 . . . . . . . . 4760 1 125 . 1 1 20 20 TYR HB2 H 1 2.41 0.02 . 1 . . . . . . . . 4760 1 126 . 1 1 20 20 TYR HB3 H 1 3.02 0.02 . 1 . . . . . . . . 4760 1 127 . 1 1 20 20 TYR HD1 H 1 6.97 0.02 . 1 . . . . . . . . 4760 1 128 . 1 1 20 20 TYR HD2 H 1 6.97 0.02 . 1 . . . . . . . . 4760 1 129 . 1 1 20 20 TYR HE1 H 1 6.82 0.02 . 1 . . . . . . . . 4760 1 130 . 1 1 20 20 TYR HE2 H 1 6.82 0.02 . 1 . . . . . . . . 4760 1 131 . 1 1 21 21 PRO HA H 1 4.35 0.02 . 1 . . . . . . . . 4760 1 132 . 1 1 21 21 PRO HB2 H 1 1.86 0.02 . 2 . . . . . . . . 4760 1 133 . 1 1 21 21 PRO HB3 H 1 1.56 0.02 . 2 . . . . . . . . 4760 1 134 . 1 1 21 21 PRO HG2 H 1 1.91 0.02 . 2 . . . . . . . . 4760 1 135 . 1 1 21 21 PRO HG3 H 1 1.79 0.02 . 2 . . . . . . . . 4760 1 136 . 1 1 21 21 PRO HD2 H 1 3.45 0.02 . 2 . . . . . . . . 4760 1 137 . 1 1 21 21 PRO HD3 H 1 3.88 0.02 . 2 . . . . . . . . 4760 1 138 . 1 1 22 22 ASN H H 1 7.02 0.02 . 1 . . . . . . . . 4760 1 139 . 1 1 22 22 ASN HA H 1 4.20 0.02 . 1 . . . . . . . . 4760 1 140 . 1 1 22 22 ASN HB2 H 1 2.71 0.02 . 2 . . . . . . . . 4760 1 141 . 1 1 22 22 ASN HB3 H 1 2.67 0.02 . 2 . . . . . . . . 4760 1 142 . 1 1 22 22 ASN HD21 H 1 7.74 0.02 . 2 . . . . . . . . 4760 1 143 . 1 1 22 22 ASN HD22 H 1 6.78 0.02 . 2 . . . . . . . . 4760 1 144 . 1 1 23 23 ALA H H 1 8.17 0.02 . 1 . . . . . . . . 4760 1 145 . 1 1 23 23 ALA HA H 1 5.38 0.02 . 1 . . . . . . . . 4760 1 146 . 1 1 23 23 ALA HB1 H 1 1.54 0.02 . 1 . . . . . . . . 4760 1 147 . 1 1 23 23 ALA HB2 H 1 1.54 0.02 . 1 . . . . . . . . 4760 1 148 . 1 1 23 23 ALA HB3 H 1 1.54 0.02 . 1 . . . . . . . . 4760 1 149 . 1 1 24 24 LYS H H 1 8.44 0.02 . 1 . . . . . . . . 4760 1 150 . 1 1 24 24 LYS HA H 1 4.64 0.02 . 1 . . . . . . . . 4760 1 151 . 1 1 24 24 LYS HB2 H 1 1.76 0.02 . 2 . . . . . . . . 4760 1 152 . 1 1 24 24 LYS HB3 H 1 1.66 0.02 . 2 . . . . . . . . 4760 1 153 . 1 1 24 24 LYS HG2 H 1 1.46 0.02 . 2 . . . . . . . . 4760 1 154 . 1 1 24 24 LYS HG3 H 1 1.39 0.02 . 2 . . . . . . . . 4760 1 155 . 1 1 24 24 LYS HD2 H 1 1.81 0.02 . 1 . . . . . . . . 4760 1 156 . 1 1 24 24 LYS HD3 H 1 1.81 0.02 . 1 . . . . . . . . 4760 1 157 . 1 1 25 25 CYS H H 1 9.07 0.02 . 1 . . . . . . . . 4760 1 158 . 1 1 25 25 CYS HA H 1 4.98 0.02 . 1 . . . . . . . . 4760 1 159 . 1 1 25 25 CYS HB2 H 1 2.85 0.02 . 2 . . . . . . . . 4760 1 160 . 1 1 25 25 CYS HB3 H 1 2.24 0.02 . 2 . . . . . . . . 4760 1 161 . 1 1 26 26 MET H H 1 8.78 0.02 . 1 . . . . . . . . 4760 1 162 . 1 1 26 26 MET HA H 1 4.75 0.02 . 1 . . . . . . . . 4760 1 163 . 1 1 26 26 MET HB2 H 1 2.06 0.02 . 2 . . . . . . . . 4760 1 164 . 1 1 26 26 MET HB3 H 1 1.80 0.02 . 2 . . . . . . . . 4760 1 165 . 1 1 26 26 MET HG2 H 1 2.44 0.02 . 1 . . . . . . . . 4760 1 166 . 1 1 26 26 MET HG3 H 1 2.44 0.02 . 1 . . . . . . . . 4760 1 167 . 1 1 27 27 ASN H H 1 9.46 0.02 . 1 . . . . . . . . 4760 1 168 . 1 1 27 27 ASN HA H 1 4.31 0.02 . 1 . . . . . . . . 4760 1 169 . 1 1 27 27 ASN HB2 H 1 2.71 0.02 . 2 . . . . . . . . 4760 1 170 . 1 1 27 27 ASN HB3 H 1 2.99 0.02 . 2 . . . . . . . . 4760 1 171 . 1 1 27 27 ASN HD21 H 1 7.51 0.02 . 2 . . . . . . . . 4760 1 172 . 1 1 27 27 ASN HD22 H 1 6.86 0.02 . 2 . . . . . . . . 4760 1 173 . 1 1 28 28 ARG H H 1 8.49 0.02 . 1 . . . . . . . . 4760 1 174 . 1 1 28 28 ARG HA H 1 4.07 0.02 . 1 . . . . . . . . 4760 1 175 . 1 1 28 28 ARG HB2 H 1 2.13 0.02 . 1 . . . . . . . . 4760 1 176 . 1 1 28 28 ARG HB3 H 1 2.24 0.02 . 1 . . . . . . . . 4760 1 177 . 1 1 28 28 ARG HG2 H 1 1.58 0.02 . 1 . . . . . . . . 4760 1 178 . 1 1 28 28 ARG HG3 H 1 1.58 0.02 . 1 . . . . . . . . 4760 1 179 . 1 1 28 28 ARG HD2 H 1 3.20 0.02 . 1 . . . . . . . . 4760 1 180 . 1 1 28 28 ARG HD3 H 1 3.20 0.02 . 1 . . . . . . . . 4760 1 181 . 1 1 28 28 ARG HE H 1 7.06 0.02 . 2 . . . . . . . . 4760 1 182 . 1 1 29 29 LYS H H 1 7.65 0.02 . 1 . . . . . . . . 4760 1 183 . 1 1 29 29 LYS HA H 1 5.02 0.02 . 1 . . . . . . . . 4760 1 184 . 1 1 29 29 LYS HB2 H 1 1.70 0.02 . 1 . . . . . . . . 4760 1 185 . 1 1 29 29 LYS HB3 H 1 1.70 0.02 . 1 . . . . . . . . 4760 1 186 . 1 1 29 29 LYS HG2 H 1 1.43 0.02 . 2 . . . . . . . . 4760 1 187 . 1 1 29 29 LYS HG3 H 1 1.34 0.02 . 2 . . . . . . . . 4760 1 188 . 1 1 29 29 LYS HD2 H 1 1.57 0.02 . 1 . . . . . . . . 4760 1 189 . 1 1 29 29 LYS HD3 H 1 1.57 0.02 . 1 . . . . . . . . 4760 1 190 . 1 1 30 30 CYS H H 1 8.53 0.02 . 1 . . . . . . . . 4760 1 191 . 1 1 30 30 CYS HA H 1 4.83 0.02 . 1 . . . . . . . . 4760 1 192 . 1 1 30 30 CYS HB2 H 1 2.80 0.02 . 1 . . . . . . . . 4760 1 193 . 1 1 30 30 CYS HB3 H 1 2.59 0.02 . 1 . . . . . . . . 4760 1 194 . 1 1 31 31 LYS H H 1 9.18 0.02 . 1 . . . . . . . . 4760 1 195 . 1 1 31 31 LYS HA H 1 4.58 0.02 . 1 . . . . . . . . 4760 1 196 . 1 1 31 31 LYS HB2 H 1 1.75 0.02 . 2 . . . . . . . . 4760 1 197 . 1 1 31 31 LYS HB3 H 1 1.66 0.02 . 2 . . . . . . . . 4760 1 198 . 1 1 31 31 LYS HG2 H 1 1.16 0.02 . 2 . . . . . . . . 4760 1 199 . 1 1 31 31 LYS HG3 H 1 1.09 0.02 . 2 . . . . . . . . 4760 1 200 . 1 1 31 31 LYS HD2 H 1 1.56 0.02 . 1 . . . . . . . . 4760 1 201 . 1 1 31 31 LYS HD3 H 1 1.56 0.02 . 1 . . . . . . . . 4760 1 202 . 1 1 32 32 CYS H H 1 8.79 0.02 . 1 . . . . . . . . 4760 1 203 . 1 1 32 32 CYS HA H 1 5.16 0.02 . 1 . . . . . . . . 4760 1 204 . 1 1 32 32 CYS HB2 H 1 3.69 0.02 . 1 . . . . . . . . 4760 1 205 . 1 1 32 32 CYS HB3 H 1 2.67 0.02 . 1 . . . . . . . . 4760 1 206 . 1 1 33 33 PHE H H 1 8.14 0.02 . 1 . . . . . . . . 4760 1 207 . 1 1 33 33 PHE HA H 1 4.54 0.02 . 1 . . . . . . . . 4760 1 208 . 1 1 33 33 PHE HB2 H 1 2.64 0.02 . 1 . . . . . . . . 4760 1 209 . 1 1 33 33 PHE HB3 H 1 3.17 0.02 . 1 . . . . . . . . 4760 1 210 . 1 1 33 33 PHE HD1 H 1 7.14 0.02 . 1 . . . . . . . . 4760 1 211 . 1 1 33 33 PHE HD2 H 1 7.14 0.02 . 1 . . . . . . . . 4760 1 212 . 1 1 33 33 PHE HE1 H 1 7.22 0.02 . 1 . . . . . . . . 4760 1 213 . 1 1 33 33 PHE HE2 H 1 7.22 0.02 . 1 . . . . . . . . 4760 1 214 . 1 1 34 34 GLY H H 1 9.48 0.02 . 1 . . . . . . . . 4760 1 215 . 1 1 34 34 GLY HA2 H 1 3.97 0.02 . 2 . . . . . . . . 4760 1 216 . 1 1 34 34 GLY HA3 H 1 3.66 0.02 . 2 . . . . . . . . 4760 1 217 . 1 1 35 35 ARG H H 1 7.58 0.02 . 1 . . . . . . . . 4760 1 218 . 1 1 35 35 ARG HA H 1 3.27 0.02 . 1 . . . . . . . . 4760 1 219 . 1 1 35 35 ARG HB2 H 1 1.46 0.02 . 2 . . . . . . . . 4760 1 220 . 1 1 35 35 ARG HB3 H 1 1.24 0.02 . 2 . . . . . . . . 4760 1 221 . 1 1 35 35 ARG HG2 H 1 1.32 0.02 . 1 . . . . . . . . 4760 1 222 . 1 1 35 35 ARG HG3 H 1 1.32 0.02 . 1 . . . . . . . . 4760 1 223 . 1 1 35 35 ARG HD2 H 1 3.00 0.02 . 1 . . . . . . . . 4760 1 224 . 1 1 35 35 ARG HD3 H 1 3.00 0.02 . 1 . . . . . . . . 4760 1 225 . 1 1 35 35 ARG HE H 1 7.01 0.02 . 2 . . . . . . . . 4760 1 stop_ save_