data_4443 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4443 _Entry.Title ; NMR Solution Structure of Butantoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-10-19 _Entry.Accession_date 1999-10-19 _Entry.Last_release_date . _Entry.Original_release_date . _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 S. Holaday . Kent Jr. 4443 2 Brian Martin . M. . 4443 3 Paul Fletcher . L. Jr. 4443 4 N. Krishna . Rama . 4443 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4443 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 149 4443 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 . . 2000-07-11 . update author 'Entry citation and chemical shifts for GLU 15 beta and gamma protons updated.' 4443 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4443 _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 'NMR Solution Structure of Butantoxin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Arch. Biochem. Biophys.' _Citation.Journal_name_full . _Citation.Journal_volume 379 _Citation.Journal_issue 1 _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 18 _Citation.Page_last 27 _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 S. Holaday . Kent Jr. 4443 1 2 Brian Martin . M. . 4443 1 3 Paul Fletcher . L. Jr. 4443 1 4 N. Krishna . Rama . 4443 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID butantoxin 4443 1 'NMR solution structure' 4443 1 toxin 4443 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BuTX _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BuTX _Assembly.Entry_ID 4443 _Assembly.ID 1 _Assembly.Name butantoxin _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 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'a scorpion toxin specific to K+ - channels' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4443 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 butantoxin 1 $BuTX . . . native . . . . . 4443 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 1C55 . 'A Chain A, Nmr Solution Structure Of Butantoxin' . . . . 4443 1 . PDB 1C56 . 'A Chain A, Nmr Solution Structure Of Butantoxin' . . . . 4443 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID butantoxin system 4443 1 BuTX abbreviation 4443 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BuTX _Entity.Sf_category entity _Entity.Sf_framecode BuTX _Entity.Entry_ID 4443 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name butantoxin _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 ; WCSTCLDLACGASRECYDPC FKAFGRAHGKCMNNKCRCYT ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4508 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 1C55 . "Nmr Solution Structure Of Butantoxin" . . . . . 100.00 40 100.00 100.00 7.99e-20 . . . . 4443 1 2 no PDB 1C56 . "Nmr Solution Structure Of Butantoxin" . . . . . 100.00 40 100.00 100.00 7.99e-20 . . . . 4443 1 3 no SP P0C168 . "RecName: Full=Potassium channel toxin alpha-KTx 12.2; AltName: Full=Butantoxin; Short=BuTX; AltName: Full=TtBut" . . . . . 100.00 40 100.00 100.00 7.99e-20 . . . . 4443 1 4 no SP P0C185 . "RecName: Full=Potassium channel toxin alpha-KTx 12.3; AltName: Full=Butantoxin-like peptide; AltName: Full=Tco30" . . . . . 100.00 40 97.50 97.50 3.29e-19 . . . . 4443 1 5 no SP P0C8L1 . "RecName: Full=Potassium channel toxin alpha-KTx 12.4; AltName: Full=Butantoxin; Short=BuTX; Short=TstBut" . . . . . 100.00 40 100.00 100.00 7.99e-20 . . . . 4443 1 6 no SP P59936 . "RecName: Full=Potassium channel toxin alpha-KTx 12.1; AltName: Full=Butantoxin; Short=BuTX; AltName: Full=Ts6; AltName: Full=Ts" . . . . . 100.00 40 100.00 100.00 7.99e-20 . . . . 4443 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID butantoxin common 4443 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 . TRP . 4443 1 2 . CYS . 4443 1 3 . SER . 4443 1 4 . THR . 4443 1 5 . CYS . 4443 1 6 . LEU . 4443 1 7 . ASP . 4443 1 8 . LEU . 4443 1 9 . ALA . 4443 1 10 . CYS . 4443 1 11 . GLY . 4443 1 12 . ALA . 4443 1 13 . SER . 4443 1 14 . ARG . 4443 1 15 . GLU . 4443 1 16 . CYS . 4443 1 17 . TYR . 4443 1 18 . ASP . 4443 1 19 . PRO . 4443 1 20 . CYS . 4443 1 21 . PHE . 4443 1 22 . LYS . 4443 1 23 . ALA . 4443 1 24 . PHE . 4443 1 25 . GLY . 4443 1 26 . ARG . 4443 1 27 . ALA . 4443 1 28 . HIS . 4443 1 29 . GLY . 4443 1 30 . LYS . 4443 1 31 . CYS . 4443 1 32 . MET . 4443 1 33 . ASN . 4443 1 34 . ASN . 4443 1 35 . LYS . 4443 1 36 . CYS . 4443 1 37 . ARG . 4443 1 38 . CYS . 4443 1 39 . TYR . 4443 1 40 . THR . 4443 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 . TRP 1 1 4443 1 . CYS 2 2 4443 1 . SER 3 3 4443 1 . THR 4 4 4443 1 . CYS 5 5 4443 1 . LEU 6 6 4443 1 . ASP 7 7 4443 1 . LEU 8 8 4443 1 . ALA 9 9 4443 1 . CYS 10 10 4443 1 . GLY 11 11 4443 1 . ALA 12 12 4443 1 . SER 13 13 4443 1 . ARG 14 14 4443 1 . GLU 15 15 4443 1 . CYS 16 16 4443 1 . TYR 17 17 4443 1 . ASP 18 18 4443 1 . PRO 19 19 4443 1 . CYS 20 20 4443 1 . PHE 21 21 4443 1 . LYS 22 22 4443 1 . ALA 23 23 4443 1 . PHE 24 24 4443 1 . GLY 25 25 4443 1 . ARG 26 26 4443 1 . ALA 27 27 4443 1 . HIS 28 28 4443 1 . GLY 29 29 4443 1 . LYS 30 30 4443 1 . CYS 31 31 4443 1 . MET 32 32 4443 1 . ASN 33 33 4443 1 . ASN 34 34 4443 1 . LYS 35 35 4443 1 . CYS 36 36 4443 1 . ARG 37 37 4443 1 . CYS 38 38 4443 1 . TYR 39 39 4443 1 . THR 40 40 4443 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 4443 _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 $BuTX . 6887 organism . 'Tityus serrulatus' 'Brazilian scorpion' . . Eukaryota Metazoa Tityus serrulatus . . . . . . . . . . . . . . . . . . . . . 4443 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 4443 _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 $BuTX . 'purified from the natural_source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4443 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4443 _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 butantoxin . . . 1 $BuTX . . 1.0 . . mM . . . . 4443 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 4443 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 0.01 M 4443 1 pH 5.0 0.1 n/a 4443 1 temperature 283 0.2 K 4443 1 stop_ save_ save_Ex-cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_2 _Sample_condition_list.Entry_ID 4443 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 0.01 M 4443 2 pH 5.0 0.1 n/a 4443 2 temperature 293 0.2 K 4443 2 stop_ save_ save_Ex-cond_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_3 _Sample_condition_list.Entry_ID 4443 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 0.01 M 4443 3 pH 5.0 0.1 n/a 4443 3 temperature 313 0.2 K 4443 3 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4443 _Software.ID 1 _Software.Name FELIX _Software.Version 97.2 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing, 1H peak assignments' 4443 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 4443 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 4443 _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 AMX . 600 . . . 4443 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 4443 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4443 1 2 '2D 1H-1H DQF-COSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4443 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4443 1 4 '2D 1H-1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4443 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 4443 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-1H 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $FELIX _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 4443 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-1H 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $FELIX _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 4443 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-1H 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $FELIX _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 4443 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 1H-1H 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $FELIX _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 4443 _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 H2O protons . . . . ppm 4.63 internal direct 1 internal cylindrical parallel_to_Bo 1 $entry_citation . . 1 $entry_citation 4443 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 4443 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_3 _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 . 4443 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 TRP HD1 H 1 7.35 0.02 . . . . . . . . . . 4443 1 2 . 1 1 1 1 TRP HE1 H 1 10.25 0.02 . . . . . . . . . . 4443 1 3 . 1 1 1 1 TRP HE3 H 1 7.58 0.02 . . . . . . . . . . 4443 1 4 . 1 1 1 1 TRP HZ2 H 1 7.51 0.02 . . . . . . . . . . 4443 1 5 . 1 1 1 1 TRP HZ3 H 1 7.13 0.02 . . . . . . . . . . 4443 1 6 . 1 1 1 1 TRP HH2 H 1 7.23 0.02 . . . . . . . . . . 4443 1 7 . 1 1 2 2 CYS HA H 1 4.55 0.02 . . . . . . . . . . 4443 1 8 . 1 1 3 3 SER H H 1 8.83 0.02 . . . . . . . . . . 4443 1 9 . 1 1 3 3 SER HA H 1 4.10 0.02 . . . . . . . . . . 4443 1 10 . 1 1 4 4 THR H H 1 7.33 0.02 . . . . . . . . . . 4443 1 11 . 1 1 4 4 THR HA H 1 4.08 0.02 . . . . . . . . . . 4443 1 12 . 1 1 4 4 THR HG21 H 1 0.60 0.02 . . . . . . . . . . 4443 1 13 . 1 1 4 4 THR HG22 H 1 0.60 0.02 . . . . . . . . . . 4443 1 14 . 1 1 4 4 THR HG23 H 1 0.60 0.02 . . . . . . . . . . 4443 1 15 . 1 1 5 5 CYS H H 1 7.32 0.02 . . . . . . . . . . 4443 1 16 . 1 1 5 5 CYS HA H 1 4.85 0.02 . . . . . . . . . . 4443 1 17 . 1 1 6 6 LEU H H 1 8.40 0.02 . . . . . . . . . . 4443 1 18 . 1 1 6 6 LEU HA H 1 4.65 0.02 . . . . . . . . . . 4443 1 19 . 1 1 6 6 LEU HG H 1 1.75 0.02 . . . . . . . . . . 4443 1 20 . 1 1 6 6 LEU HD11 H 1 0.75 0.02 . . . . . . . . . . 4443 1 21 . 1 1 6 6 LEU HD12 H 1 0.75 0.02 . . . . . . . . . . 4443 1 22 . 1 1 6 6 LEU HD13 H 1 0.75 0.02 . . . . . . . . . . 4443 1 23 . 1 1 6 6 LEU HD21 H 1 0.83 0.02 . . . . . . . . . . 4443 1 24 . 1 1 6 6 LEU HD22 H 1 0.83 0.02 . . . . . . . . . . 4443 1 25 . 1 1 6 6 LEU HD23 H 1 0.83 0.02 . . . . . . . . . . 4443 1 26 . 1 1 7 7 ASP H H 1 8.76 0.02 . . . . . . . . . . 4443 1 27 . 1 1 7 7 ASP HA H 1 4.65 0.02 . . . . . . . . . . 4443 1 28 . 1 1 8 8 LEU H H 1 7.33 0.02 . . . . . . . . . . 4443 1 29 . 1 1 8 8 LEU HA H 1 4.38 0.02 . . . . . . . . . . 4443 1 30 . 1 1 8 8 LEU HG H 1 1.68 0.02 . . . . . . . . . . 4443 1 31 . 1 1 8 8 LEU HD11 H 1 0.92 0.02 . . . . . . . . . . 4443 1 32 . 1 1 8 8 LEU HD12 H 1 0.92 0.02 . . . . . . . . . . 4443 1 33 . 1 1 8 8 LEU HD13 H 1 0.92 0.02 . . . . . . . . . . 4443 1 34 . 1 1 8 8 LEU HD21 H 1 0.96 0.02 . . . . . . . . . . 4443 1 35 . 1 1 8 8 LEU HD22 H 1 0.96 0.02 . . . . . . . . . . 4443 1 36 . 1 1 8 8 LEU HD23 H 1 0.96 0.02 . . . . . . . . . . 4443 1 37 . 1 1 9 9 ALA H H 1 8.40 0.02 . . . . . . . . . . 4443 1 38 . 1 1 9 9 ALA HA H 1 4.92 0.02 . . . . . . . . . . 4443 1 39 . 1 1 10 10 CYS H H 1 8.72 0.02 . . . . . . . . . . 4443 1 40 . 1 1 10 10 CYS HA H 1 4.80 0.02 . . . . . . . . . . 4443 1 41 . 1 1 11 11 GLY H H 1 9.55 0.02 . . . . . . . . . . 4443 1 42 . 1 1 11 11 GLY HA2 H 1 4.28 0.02 . . . . . . . . . . 4443 1 43 . 1 1 11 11 GLY HA3 H 1 3.72 0.02 . . . . . . . . . . 4443 1 44 . 1 1 12 12 ALA H H 1 7.82 0.02 . . . . . . . . . . 4443 1 45 . 1 1 12 12 ALA HA H 1 4.80 0.02 . . . . . . . . . . 4443 1 46 . 1 1 15 15 GLU H H 1 7.40 0.02 . . . . . . . . . . 4443 1 47 . 1 1 15 15 GLU HA H 1 4.08 0.02 . . . . . . . . . . 4443 1 48 . 1 1 15 15 GLU HB2 H 1 2.20 0.02 . . . . . . . . . . 4443 1 49 . 1 1 15 15 GLU HB3 H 1 2.26 0.02 . . . . . . . . . . 4443 1 50 . 1 1 15 15 GLU HG2 H 1 2.28 0.02 . . . . . . . . . . 4443 1 51 . 1 1 15 15 GLU HG3 H 1 2.46 0.02 . . . . . . . . . . 4443 1 52 . 1 1 16 16 CYS H H 1 8.08 0.02 . . . . . . . . . . 4443 1 53 . 1 1 16 16 CYS HA H 1 4.68 0.02 . . . . . . . . . . 4443 1 54 . 1 1 17 17 TYR H H 1 7.32 0.02 . . . . . . . . . . 4443 1 55 . 1 1 17 17 TYR HA H 1 4.13 0.02 . . . . . . . . . . 4443 1 56 . 1 1 17 17 TYR HD1 H 1 7.32 0.02 . . . . . . . . . . 4443 1 57 . 1 1 17 17 TYR HD2 H 1 7.32 0.02 . . . . . . . . . . 4443 1 58 . 1 1 17 17 TYR HE1 H 1 7.00 0.02 . . . . . . . . . . 4443 1 59 . 1 1 17 17 TYR HE2 H 1 7.00 0.02 . . . . . . . . . . 4443 1 60 . 1 1 18 18 ASP H H 1 9.25 0.02 . . . . . . . . . . 4443 1 61 . 1 1 18 18 ASP HA H 1 4.82 0.02 . . . . . . . . . . 4443 1 62 . 1 1 19 19 PRO HA H 1 4.23 0.02 . . . . . . . . . . 4443 1 63 . 1 1 19 19 PRO HG2 H 1 1.62 0.02 . . . . . . . . . . 4443 1 64 . 1 1 19 19 PRO HG3 H 1 1.62 0.02 . . . . . . . . . . 4443 1 65 . 1 1 19 19 PRO HD2 H 1 3.68 0.02 . . . . . . . . . . 4443 1 66 . 1 1 19 19 PRO HD3 H 1 3.58 0.02 . . . . . . . . . . 4443 1 67 . 1 1 20 20 CYS H H 1 7.94 0.02 . . . . . . . . . . 4443 1 68 . 1 1 20 20 CYS HA H 1 4.75 0.02 . . . . . . . . . . 4443 1 69 . 1 1 21 21 PHE H H 1 8.60 0.02 . . . . . . . . . . 4443 1 70 . 1 1 21 21 PHE HA H 1 3.98 0.02 . . . . . . . . . . 4443 1 71 . 1 1 22 22 LYS H H 1 8.55 0.02 . . . . . . . . . . 4443 1 72 . 1 1 22 22 LYS HA H 1 3.72 0.02 . . . . . . . . . . 4443 1 73 . 1 1 22 22 LYS HG2 H 1 1.45 0.02 . . . . . . . . . . 4443 1 74 . 1 1 22 22 LYS HG3 H 1 1.45 0.02 . . . . . . . . . . 4443 1 75 . 1 1 22 22 LYS HD2 H 1 1.60 0.02 . . . . . . . . . . 4443 1 76 . 1 1 22 22 LYS HD3 H 1 1.60 0.02 . . . . . . . . . . 4443 1 77 . 1 1 22 22 LYS HE2 H 1 3.08 0.02 . . . . . . . . . . 4443 1 78 . 1 1 22 22 LYS HE3 H 1 3.08 0.02 . . . . . . . . . . 4443 1 79 . 1 1 22 22 LYS HZ1 H 1 6.98 0.02 . . . . . . . . . . 4443 1 80 . 1 1 22 22 LYS HZ2 H 1 6.98 0.02 . . . . . . . . . . 4443 1 81 . 1 1 22 22 LYS HZ3 H 1 6.98 0.02 . . . . . . . . . . 4443 1 82 . 1 1 23 23 ALA H H 1 7.75 0.02 . . . . . . . . . . 4443 1 83 . 1 1 23 23 ALA HA H 1 3.97 0.02 . . . . . . . . . . 4443 1 84 . 1 1 24 24 PHE H H 1 8.08 0.02 . . . . . . . . . . 4443 1 85 . 1 1 24 24 PHE HA H 1 4.92 0.02 . . . . . . . . . . 4443 1 86 . 1 1 24 24 PHE HD1 H 1 7.20 0.02 . . . . . . . . . . 4443 1 87 . 1 1 24 24 PHE HD2 H 1 7.20 0.02 . . . . . . . . . . 4443 1 88 . 1 1 24 24 PHE HE1 H 1 7.38 0.02 . . . . . . . . . . 4443 1 89 . 1 1 24 24 PHE HE2 H 1 7.38 0.02 . . . . . . . . . . 4443 1 90 . 1 1 24 24 PHE HZ H 1 7.30 0.02 . . . . . . . . . . 4443 1 91 . 1 1 25 25 GLY H H 1 8.01 0.02 . . . . . . . . . . 4443 1 92 . 1 1 25 25 GLY HA2 H 1 4.02 0.02 . . . . . . . . . . 4443 1 93 . 1 1 25 25 GLY HA3 H 1 3.28 0.02 . . . . . . . . . . 4443 1 94 . 1 1 26 26 ARG H H 1 7.02 0.02 . . . . . . . . . . 4443 1 95 . 1 1 26 26 ARG HA H 1 4.71 0.02 . . . . . . . . . . 4443 1 96 . 1 1 26 26 ARG HG2 H 1 1.54 0.02 . . . . . . . . . . 4443 1 97 . 1 1 26 26 ARG HG3 H 1 1.54 0.02 . . . . . . . . . . 4443 1 98 . 1 1 27 27 ALA H H 1 9.05 0.02 . . . . . . . . . . 4443 1 99 . 1 1 27 27 ALA HA H 1 4.68 0.02 . . . . . . . . . . 4443 1 100 . 1 1 28 28 HIS H H 1 7.73 0.02 . . . . . . . . . . 4443 1 101 . 1 1 28 28 HIS HA H 1 4.53 0.02 . . . . . . . . . . 4443 1 102 . 1 1 28 28 HIS HD1 H 1 7.00 0.02 . . . . . . . . . . 4443 1 103 . 1 1 28 28 HIS HE2 H 1 8.55 0.02 . . . . . . . . . . 4443 1 104 . 1 1 29 29 GLY H H 1 7.50 0.02 . . . . . . . . . . 4443 1 105 . 1 1 29 29 GLY HA2 H 1 4.72 0.02 . . . . . . . . . . 4443 1 106 . 1 1 29 29 GLY HA3 H 1 3.95 0.02 . . . . . . . . . . 4443 1 107 . 1 1 30 30 LYS H H 1 9.30 0.02 . . . . . . . . . . 4443 1 108 . 1 1 30 30 LYS HA H 1 4.75 0.02 . . . . . . . . . . 4443 1 109 . 1 1 31 31 CYS H H 1 7.91 0.02 . . . . . . . . . . 4443 1 110 . 1 1 31 31 CYS HA H 1 4.90 0.02 . . . . . . . . . . 4443 1 111 . 1 1 32 32 MET H H 1 8.97 0.02 . . . . . . . . . . 4443 1 112 . 1 1 32 32 MET HA H 1 4.80 0.02 . . . . . . . . . . 4443 1 113 . 1 1 32 32 MET HG2 H 1 2.42 0.02 . . . . . . . . . . 4443 1 114 . 1 1 32 32 MET HG3 H 1 2.42 0.02 . . . . . . . . . . 4443 1 115 . 1 1 33 33 ASN H H 1 9.53 0.02 . . . . . . . . . . 4443 1 116 . 1 1 33 33 ASN HA H 1 4.28 0.02 . . . . . . . . . . 4443 1 117 . 1 1 33 33 ASN HD21 H 1 7.63 0.02 . . . . . . . . . . 4443 1 118 . 1 1 33 33 ASN HD22 H 1 6.95 0.02 . . . . . . . . . . 4443 1 119 . 1 1 34 34 ASN H H 1 8.78 0.02 . . . . . . . . . . 4443 1 120 . 1 1 34 34 ASN HA H 1 4.38 0.02 . . . . . . . . . . 4443 1 121 . 1 1 34 34 ASN HD21 H 1 7.68 0.02 . . . . . . . . . . 4443 1 122 . 1 1 34 34 ASN HD22 H 1 7.00 0.02 . . . . . . . . . . 4443 1 123 . 1 1 35 35 LYS H H 1 7.75 0.02 . . . . . . . . . . 4443 1 124 . 1 1 35 35 LYS HA H 1 5.40 0.02 . . . . . . . . . . 4443 1 125 . 1 1 35 35 LYS HG2 H 1 1.52 0.02 . . . . . . . . . . 4443 1 126 . 1 1 35 35 LYS HG3 H 1 1.35 0.02 . . . . . . . . . . 4443 1 127 . 1 1 35 35 LYS HD2 H 1 1.70 0.02 . . . . . . . . . . 4443 1 128 . 1 1 35 35 LYS HD3 H 1 1.70 0.02 . . . . . . . . . . 4443 1 129 . 1 1 35 35 LYS HE2 H 1 3.00 0.02 . . . . . . . . . . 4443 1 130 . 1 1 35 35 LYS HE3 H 1 3.00 0.02 . . . . . . . . . . 4443 1 131 . 1 1 36 36 CYS H H 1 7.90 0.02 . . . . . . . . . . 4443 1 132 . 1 1 36 36 CYS HA H 1 5.05 0.02 . . . . . . . . . . 4443 1 133 . 1 1 37 37 ARG H H 1 9.30 0.02 . . . . . . . . . . 4443 1 134 . 1 1 37 37 ARG HA H 1 4.82 0.02 . . . . . . . . . . 4443 1 135 . 1 1 37 37 ARG HG2 H 1 3.05 0.02 . . . . . . . . . . 4443 1 136 . 1 1 37 37 ARG HG3 H 1 3.05 0.02 . . . . . . . . . . 4443 1 137 . 1 1 38 38 CYS H H 1 8.35 0.02 . . . . . . . . . . 4443 1 138 . 1 1 38 38 CYS HA H 1 5.32 0.02 . . . . . . . . . . 4443 1 139 . 1 1 39 39 TYR H H 1 8.05 0.02 . . . . . . . . . . 4443 1 140 . 1 1 39 39 TYR HA H 1 4.60 0.02 . . . . . . . . . . 4443 1 141 . 1 1 39 39 TYR HD1 H 1 6.98 0.02 . . . . . . . . . . 4443 1 142 . 1 1 39 39 TYR HD2 H 1 6.98 0.02 . . . . . . . . . . 4443 1 143 . 1 1 39 39 TYR HE1 H 1 6.65 0.02 . . . . . . . . . . 4443 1 144 . 1 1 39 39 TYR HE2 H 1 6.65 0.02 . . . . . . . . . . 4443 1 145 . 1 1 40 40 THR H H 1 8.15 0.02 . . . . . . . . . . 4443 1 146 . 1 1 40 40 THR HA H 1 4.25 0.02 . . . . . . . . . . 4443 1 147 . 1 1 40 40 THR HG21 H 1 1.05 0.02 . . . . . . . . . . 4443 1 148 . 1 1 40 40 THR HG22 H 1 1.05 0.02 . . . . . . . . . . 4443 1 149 . 1 1 40 40 THR HG23 H 1 1.05 0.02 . . . . . . . . . . 4443 1 stop_ save_