data_15299 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15299 _Entry.Title ; AgTx2-MTX Toxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-11 _Entry.Accession_date 2007-06-11 _Entry.Last_release_date 2008-07-28 _Entry.Original_release_date 2008-07-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Cyril Pimentel . . . 15299 2 Sarrah M'Barek . . . 15299 3 Violetta Visan . . . 15299 4 Stephan Grissmer . . . 15299 5 Francois Sampieri . . . 15299 6 Jean-Marc Sabatier . . . 15299 7 Herve Darbon . . . 15299 8 Ziad Fajloun . . . 15299 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15299 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 217 15299 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 . . 2008-07-28 2007-06-11 original author . 15299 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2Z3S 'BMRB Entry Tracking System' 15299 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15299 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18042681 _Citation.Full_citation . _Citation.Title 'Chemical synthesis and 1H-NMR 3D structure determination of AgTx2-MTX chimera, a new potential blocker for Kv1.2 channel, derived from MTX and AgTx2 scorpion toxins' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 17 _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 107 _Citation.Page_last 118 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Cyril Pimentel . . . 15299 1 2 Sarrah M'Barek . . . 15299 1 3 Violetta Visan . . . 15299 1 4 Stephan Grissmer . . . 15299 1 5 Francois Sampieri . . . 15299 1 6 Jean-Marc Sabatier . . . 15299 1 7 Herve Darbon . . . 15299 1 8 Ziad Fajloun . . . 15299 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15299 _Assembly.ID 1 _Assembly.Name 'AgTx2-MTX toxin' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 AgTx2-MTX 1 $AgTx2-MTX A . yes native no no . . . 15299 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 AgTx2-MTX 1 CYS 8 8 SG . 1 AgTx2-MTX 1 CYS 29 29 SG . . . . . . . . . . 15299 1 2 disulfide single . 1 AgTx2-MTX 1 CYS 14 14 SG . 1 AgTx2-MTX 1 CYS 34 34 SG . . . . . . . . . . 15299 1 3 disulfide single . 1 AgTx2-MTX 1 CYS 18 18 SG . 1 AgTx2-MTX 1 CYS 36 36 SG . . . . . . . . . . 15299 1 4 disulfide single . 1 AgTx2-MTX 1 CYS 24 24 SG . 1 AgTx2-MTX 1 CYS 39 39 SG . . . . . . . . . . 15299 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AgTx2-MTX _Entity.Sf_category entity _Entity.Sf_framecode AgTx2-MTX _Entity.Entry_ID 15299 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AgTx2-MTX _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 ; GVPINVSCTGSKDCYAPCRK QTGCPNAKCINKSCKCYGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1TXM . "Scorpion Toxin (Maurotoxin) From Scorpio Maurus, Nmr, 35 Structures" . . . . . 87.18 35 100.00 100.00 1.93e-13 . . . . 15299 1 2 no PDB 2Z3S . "Nmr Structure Of Agtx2-Mtx" . . . . . 100.00 39 100.00 100.00 2.41e-17 . . . . 15299 1 3 no SP P80719 . "RecName: Full=Potassium channel toxin alpha-KTx 6.2; AltName: Full=Maurotoxin; Short=MTX" . . . . . 87.18 34 100.00 100.00 1.91e-13 . . . . 15299 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 . 15299 1 2 . VAL . 15299 1 3 . PRO . 15299 1 4 . ILE . 15299 1 5 . ASN . 15299 1 6 . VAL . 15299 1 7 . SER . 15299 1 8 . CYS . 15299 1 9 . THR . 15299 1 10 . GLY . 15299 1 11 . SER . 15299 1 12 . LYS . 15299 1 13 . ASP . 15299 1 14 . CYS . 15299 1 15 . TYR . 15299 1 16 . ALA . 15299 1 17 . PRO . 15299 1 18 . CYS . 15299 1 19 . ARG . 15299 1 20 . LYS . 15299 1 21 . GLN . 15299 1 22 . THR . 15299 1 23 . GLY . 15299 1 24 . CYS . 15299 1 25 . PRO . 15299 1 26 . ASN . 15299 1 27 . ALA . 15299 1 28 . LYS . 15299 1 29 . CYS . 15299 1 30 . ILE . 15299 1 31 . ASN . 15299 1 32 . LYS . 15299 1 33 . SER . 15299 1 34 . CYS . 15299 1 35 . LYS . 15299 1 36 . CYS . 15299 1 37 . TYR . 15299 1 38 . GLY . 15299 1 39 . CYS . 15299 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 15299 1 . VAL 2 2 15299 1 . PRO 3 3 15299 1 . ILE 4 4 15299 1 . ASN 5 5 15299 1 . VAL 6 6 15299 1 . SER 7 7 15299 1 . CYS 8 8 15299 1 . THR 9 9 15299 1 . GLY 10 10 15299 1 . SER 11 11 15299 1 . LYS 12 12 15299 1 . ASP 13 13 15299 1 . CYS 14 14 15299 1 . TYR 15 15 15299 1 . ALA 16 16 15299 1 . PRO 17 17 15299 1 . CYS 18 18 15299 1 . ARG 19 19 15299 1 . LYS 20 20 15299 1 . GLN 21 21 15299 1 . THR 22 22 15299 1 . GLY 23 23 15299 1 . CYS 24 24 15299 1 . PRO 25 25 15299 1 . ASN 26 26 15299 1 . ALA 27 27 15299 1 . LYS 28 28 15299 1 . CYS 29 29 15299 1 . ILE 30 30 15299 1 . ASN 31 31 15299 1 . LYS 32 32 15299 1 . SER 33 33 15299 1 . CYS 34 34 15299 1 . LYS 35 35 15299 1 . CYS 36 36 15299 1 . TYR 37 37 15299 1 . GLY 38 38 15299 1 . CYS 39 39 15299 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 15299 _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 $AgTx2-MTX . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15299 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 15299 _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 $AgTx2-MTX . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15299 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15299 _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 AgTx2-MTX 'natural abundance' . . 1 $AgTx2-MTX . . 1 . . mM . . . . 15299 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15299 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 15299 1 pH 3 . pH 15299 1 pressure 1 . atm 15299 1 temperature 300 . K 15299 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15299 _Software.ID 1 _Software.Name XEASY _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 15299 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15299 1 'peak picking' 15299 1 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15299 _Software.ID 2 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15299 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15299 2 'structure solution' 15299 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15299 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15299 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 15299 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 15299 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15299 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15299 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15299 1 stop_ 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 15299 _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 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 15299 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 15299 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DQF-COSY' . . . 15299 1 2 '2D 1H-1H TOCSY' . . . 15299 1 3 '2D 1H-1H NOESY' . . . 15299 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $XEASY . . 15299 1 2 $ARIA . . 15299 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL H H 1 8.423 0.001 . 1 . . . . 2 V HN . 15299 1 2 . 1 1 2 2 VAL HA H 1 4.460 0.001 . 1 . . . . 2 V HA . 15299 1 3 . 1 1 2 2 VAL HB H 1 2.011 0.001 . 1 . . . . 2 V HB . 15299 1 4 . 1 1 2 2 VAL HG11 H 1 0.868 0.001 . 1 . . . . 2 V QQG . 15299 1 5 . 1 1 2 2 VAL HG12 H 1 0.868 0.001 . 1 . . . . 2 V QQG . 15299 1 6 . 1 1 2 2 VAL HG13 H 1 0.868 0.001 . 1 . . . . 2 V QQG . 15299 1 7 . 1 1 2 2 VAL HG21 H 1 0.868 0.001 . 1 . . . . 2 V QQG . 15299 1 8 . 1 1 2 2 VAL HG22 H 1 0.868 0.001 . 1 . . . . 2 V QQG . 15299 1 9 . 1 1 2 2 VAL HG23 H 1 0.868 0.001 . 1 . . . . 2 V QQG . 15299 1 10 . 1 1 3 3 PRO HA H 1 4.448 0.004 . 1 . . . . 3 P HA . 15299 1 11 . 1 1 3 3 PRO HB2 H 1 2.204 0.001 . 1 . . . . 3 P HB2 . 15299 1 12 . 1 1 3 3 PRO HB3 H 1 1.838 0.001 . 1 . . . . 3 P HB3 . 15299 1 13 . 1 1 3 3 PRO HG2 H 1 2.025 0.001 . 1 . . . . 3 P HG2 . 15299 1 14 . 1 1 3 3 PRO HG3 H 1 1.937 0.001 . 1 . . . . 3 P HG3 . 15299 1 15 . 1 1 3 3 PRO HD2 H 1 3.828 0.001 . 1 . . . . 3 P HD2 . 15299 1 16 . 1 1 3 3 PRO HD3 H 1 3.661 0.004 . 1 . . . . 3 P HD3 . 15299 1 17 . 1 1 4 4 ILE H H 1 8.062 0.001 . 1 . . . . 4 I HN . 15299 1 18 . 1 1 4 4 ILE HA H 1 4.179 0.001 . 1 . . . . 4 I HA . 15299 1 19 . 1 1 4 4 ILE HB H 1 1.761 0.002 . 1 . . . . 4 I HB . 15299 1 20 . 1 1 4 4 ILE HG21 H 1 0.829 0.001 . 1 . . . . 4 I QG2 . 15299 1 21 . 1 1 4 4 ILE HG22 H 1 0.829 0.001 . 1 . . . . 4 I QG2 . 15299 1 22 . 1 1 4 4 ILE HG23 H 1 0.829 0.001 . 1 . . . . 4 I QG2 . 15299 1 23 . 1 1 4 4 ILE HG12 H 1 1.097 0.001 . 1 . . . . 4 I QG1 . 15299 1 24 . 1 1 4 4 ILE HG13 H 1 1.097 0.001 . 1 . . . . 4 I QG1 . 15299 1 25 . 1 1 4 4 ILE HD11 H 1 0.756 0.003 . 1 . . . . 4 I QD1 . 15299 1 26 . 1 1 4 4 ILE HD12 H 1 0.756 0.003 . 1 . . . . 4 I QD1 . 15299 1 27 . 1 1 4 4 ILE HD13 H 1 0.756 0.003 . 1 . . . . 4 I QD1 . 15299 1 28 . 1 1 5 5 ASN H H 1 8.479 0.001 . 1 . . . . 5 N HN . 15299 1 29 . 1 1 5 5 ASN HA H 1 4.745 0.001 . 1 . . . . 5 N HA . 15299 1 30 . 1 1 5 5 ASN HB2 H 1 2.615 0.001 . 1 . . . . 5 N HB2 . 15299 1 31 . 1 1 5 5 ASN HB3 H 1 2.729 0.001 . 1 . . . . 5 N HB3 . 15299 1 32 . 1 1 6 6 VAL H H 1 8.350 0.001 . 1 . . . . 6 V HN . 15299 1 33 . 1 1 6 6 VAL HA H 1 4.094 0.001 . 1 . . . . 6 V HA . 15299 1 34 . 1 1 6 6 VAL HB H 1 1.694 0.001 . 1 . . . . 6 V HB . 15299 1 35 . 1 1 6 6 VAL HG11 H 1 0.835 0.002 . 1 . . . . 6 V QG1 . 15299 1 36 . 1 1 6 6 VAL HG12 H 1 0.835 0.002 . 1 . . . . 6 V QG1 . 15299 1 37 . 1 1 6 6 VAL HG13 H 1 0.835 0.002 . 1 . . . . 6 V QG1 . 15299 1 38 . 1 1 6 6 VAL HG21 H 1 0.905 0.001 . 1 . . . . 6 V QG2 . 15299 1 39 . 1 1 6 6 VAL HG22 H 1 0.905 0.001 . 1 . . . . 6 V QG2 . 15299 1 40 . 1 1 6 6 VAL HG23 H 1 0.905 0.001 . 1 . . . . 6 V QG2 . 15299 1 41 . 1 1 7 7 SER H H 1 8.375 0.001 . 1 . . . . 7 S HN . 15299 1 42 . 1 1 7 7 SER HA H 1 4.885 0.001 . 1 . . . . 7 S HA . 15299 1 43 . 1 1 7 7 SER HB2 H 1 3.851 0.001 . 1 . . . . 7 S QB . 15299 1 44 . 1 1 7 7 SER HB3 H 1 3.851 0.001 . 1 . . . . 7 S QB . 15299 1 45 . 1 1 8 8 CYS H H 1 7.827 0.001 . 1 . . . . 8 C HN . 15299 1 46 . 1 1 8 8 CYS HA H 1 4.843 0.001 . 1 . . . . 8 C HA . 15299 1 47 . 1 1 8 8 CYS HB2 H 1 2.918 0.001 . 1 . . . . 8 C HB2 . 15299 1 48 . 1 1 8 8 CYS HB3 H 1 3.258 0.002 . 1 . . . . 8 C HB3 . 15299 1 49 . 1 1 9 9 THR H H 1 9.165 0.003 . 1 . . . . 9 T HN . 15299 1 50 . 1 1 9 9 THR HA H 1 4.373 0.001 . 1 . . . . 9 T HA . 15299 1 51 . 1 1 9 9 THR HB H 1 4.184 0.001 . 1 . . . . 9 T HB . 15299 1 52 . 1 1 9 9 THR HG21 H 1 1.139 0.002 . 1 . . . . 9 T QG2 . 15299 1 53 . 1 1 9 9 THR HG22 H 1 1.139 0.002 . 1 . . . . 9 T QG2 . 15299 1 54 . 1 1 9 9 THR HG23 H 1 1.139 0.002 . 1 . . . . 9 T QG2 . 15299 1 55 . 1 1 10 10 GLY H H 1 7.827 0.001 . 1 . . . . 10 G HN . 15299 1 56 . 1 1 10 10 GLY HA2 H 1 3.909 0.002 . 1 . . . . 10 G HA1 . 15299 1 57 . 1 1 10 10 GLY HA3 H 1 4.396 0.001 . 1 . . . . 10 G HA2 . 15299 1 58 . 1 1 11 11 SER H H 1 9.007 0.001 . 1 . . . . 11 S HN . 15299 1 59 . 1 1 11 11 SER HA H 1 3.645 0.001 . 1 . . . . 11 S HA . 15299 1 60 . 1 1 11 11 SER HB2 H 1 3.867 0.001 . 1 . . . . 11 S QB . 15299 1 61 . 1 1 11 11 SER HB3 H 1 3.867 0.001 . 1 . . . . 11 S QB . 15299 1 62 . 1 1 12 12 LYS H H 1 8.408 0.001 . 1 . . . . 12 K HN . 15299 1 63 . 1 1 12 12 LYS HA H 1 2.900 0.001 . 1 . . . . 12 K HA . 15299 1 64 . 1 1 13 13 ASP H H 1 7.299 0.001 . 1 . . . . 13 D HN . 15299 1 65 . 1 1 13 13 ASP HA H 1 4.290 0.002 . 1 . . . . 13 D HA . 15299 1 66 . 1 1 13 13 ASP HB2 H 1 2.762 0.001 . 1 . . . . 13 D HB2 . 15299 1 67 . 1 1 13 13 ASP HB3 H 1 2.851 0.001 . 1 . . . . 13 D HB3 . 15299 1 68 . 1 1 14 14 CYS H H 1 7.741 0.001 . 1 . . . . 14 C HN . 15299 1 69 . 1 1 14 14 CYS HA H 1 4.545 0.002 . 1 . . . . 14 C HA . 15299 1 70 . 1 1 14 14 CYS HB2 H 1 2.643 0.001 . 1 . . . . 14 C HB2 . 15299 1 71 . 1 1 14 14 CYS HB3 H 1 2.970 0.003 . 1 . . . . 14 C HB3 . 15299 1 72 . 1 1 15 15 TYR H H 1 6.902 0.001 . 1 . . . . 15 Y HN . 15299 1 73 . 1 1 15 15 TYR HA H 1 4.907 0.001 . 1 . . . . 15 Y HA . 15299 1 74 . 1 1 15 15 TYR HB2 H 1 3.014 0.001 . 1 . . . . 15 Y HB2 . 15299 1 75 . 1 1 15 15 TYR HB3 H 1 3.170 0.003 . 1 . . . . 15 Y HB3 . 15299 1 76 . 1 1 16 16 ALA H H 1 9.048 0.001 . 1 . . . . 16 A HN . 15299 1 77 . 1 1 16 16 ALA HA H 1 4.357 0.006 . 1 . . . . 16 A HA . 15299 1 78 . 1 1 16 16 ALA HB1 H 1 1.454 0.001 . 1 . . . . 16 A QB . 15299 1 79 . 1 1 16 16 ALA HB2 H 1 1.454 0.001 . 1 . . . . 16 A QB . 15299 1 80 . 1 1 16 16 ALA HB3 H 1 1.454 0.001 . 1 . . . . 16 A QB . 15299 1 81 . 1 1 17 17 PRO HA H 1 4.327 0.002 . 1 . . . . 17 P HA . 15299 1 82 . 1 1 17 17 PRO HB2 H 1 2.318 0.001 . 1 . . . . 17 P HB2 . 15299 1 83 . 1 1 17 17 PRO HB3 H 1 2.240 0.001 . 1 . . . . 17 P HB3 . 15299 1 84 . 1 1 17 17 PRO HG2 H 1 2.108 0.001 . 1 . . . . 17 P HG2 . 15299 1 85 . 1 1 17 17 PRO HG3 H 1 1.776 0.001 . 1 . . . . 17 P HG3 . 15299 1 86 . 1 1 17 17 PRO HD2 H 1 3.636 0.001 . 1 . . . . 17 P QD . 15299 1 87 . 1 1 17 17 PRO HD3 H 1 3.636 0.001 . 1 . . . . 17 P QD . 15299 1 88 . 1 1 18 18 CYS H H 1 8.232 0.001 . 1 . . . . 18 C HN . 15299 1 89 . 1 1 18 18 CYS HA H 1 4.656 0.001 . 1 . . . . 18 C HA . 15299 1 90 . 1 1 18 18 CYS HB2 H 1 3.004 0.001 . 1 . . . . 18 C HB2 . 15299 1 91 . 1 1 18 18 CYS HB3 H 1 3.433 0.001 . 1 . . . . 18 C HB3 . 15299 1 92 . 1 1 19 19 ARG H H 1 8.765 0.001 . 1 . . . . 19 R HN . 15299 1 93 . 1 1 19 19 ARG HA H 1 3.547 0.001 . 1 . . . . 19 R HA . 15299 1 94 . 1 1 19 19 ARG HB2 H 1 1.534 0.001 . 1 . . . . 19 R HB2 . 15299 1 95 . 1 1 19 19 ARG HB3 H 1 1.876 0.001 . 1 . . . . 19 R HB3 . 15299 1 96 . 1 1 19 19 ARG HG2 H 1 1.191 0.004 . 1 . . . . 19 R HG2 . 15299 1 97 . 1 1 19 19 ARG HG3 H 1 1.352 0.001 . 1 . . . . 19 R HG3 . 15299 1 98 . 1 1 19 19 ARG HD2 H 1 3.094 0.001 . 1 . . . . 19 R QD . 15299 1 99 . 1 1 19 19 ARG HD3 H 1 3.094 0.001 . 1 . . . . 19 R QD . 15299 1 100 . 1 1 19 19 ARG HE H 1 7.285 0.001 . 1 . . . . 19 R HE . 15299 1 101 . 1 1 20 20 LYS H H 1 7.950 0.001 . 1 . . . . 20 K HN . 15299 1 102 . 1 1 20 20 LYS HA H 1 3.963 0.001 . 1 . . . . 20 K HA . 15299 1 103 . 1 1 20 20 LYS HB2 H 1 1.861 0.001 . 1 . . . . 20 K HB2 . 15299 1 104 . 1 1 20 20 LYS HB3 H 1 1.953 0.001 . 1 . . . . 20 K HB3 . 15299 1 105 . 1 1 20 20 LYS HG2 H 1 1.474 0.001 . 1 . . . . 20 K HG2 . 15299 1 106 . 1 1 20 20 LYS HG3 H 1 1.420 0.001 . 1 . . . . 20 K HG3 . 15299 1 107 . 1 1 20 20 LYS HD2 H 1 1.640 0.001 . 1 . . . . 20 K QD . 15299 1 108 . 1 1 20 20 LYS HD3 H 1 1.640 0.001 . 1 . . . . 20 K QD . 15299 1 109 . 1 1 20 20 LYS HE2 H 1 2.932 0.001 . 1 . . . . 20 K QE . 15299 1 110 . 1 1 20 20 LYS HE3 H 1 2.932 0.001 . 1 . . . . 20 K QE . 15299 1 111 . 1 1 20 20 LYS HZ1 H 1 7.497 0.001 . 1 . . . . 20 K QZ . 15299 1 112 . 1 1 20 20 LYS HZ2 H 1 7.497 0.001 . 1 . . . . 20 K QZ . 15299 1 113 . 1 1 20 20 LYS HZ3 H 1 7.497 0.001 . 1 . . . . 20 K QZ . 15299 1 114 . 1 1 21 21 GLN H H 1 7.825 0.001 . 1 . . . . 21 Q HN . 15299 1 115 . 1 1 21 21 GLN HA H 1 4.153 0.001 . 1 . . . . 21 Q HA . 15299 1 116 . 1 1 21 21 GLN HB2 H 1 2.174 0.001 . 1 . . . . 21 Q QB . 15299 1 117 . 1 1 21 21 GLN HB3 H 1 2.174 0.001 . 1 . . . . 21 Q QB . 15299 1 118 . 1 1 21 21 GLN HG2 H 1 2.294 0.001 . 1 . . . . 21 Q HG2 . 15299 1 119 . 1 1 21 21 GLN HG3 H 1 2.470 0.002 . 1 . . . . 21 Q HG3 . 15299 1 120 . 1 1 22 22 THR H H 1 8.336 0.001 . 1 . . . . 22 T HN . 15299 1 121 . 1 1 22 22 THR HA H 1 4.764 0.001 . 1 . . . . 22 T HA . 15299 1 122 . 1 1 22 22 THR HB H 1 4.436 0.001 . 1 . . . . 22 T HB . 15299 1 123 . 1 1 22 22 THR HG21 H 1 1.190 0.004 . 1 . . . . 22 T QG2 . 15299 1 124 . 1 1 22 22 THR HG22 H 1 1.190 0.004 . 1 . . . . 22 T QG2 . 15299 1 125 . 1 1 22 22 THR HG23 H 1 1.190 0.004 . 1 . . . . 22 T QG2 . 15299 1 126 . 1 1 23 23 GLY H H 1 8.165 0.001 . 1 . . . . 23 G HN . 15299 1 127 . 1 1 23 23 GLY HA2 H 1 3.727 0.001 . 1 . . . . 23 G HA1 . 15299 1 128 . 1 1 23 23 GLY HA3 H 1 3.543 0.001 . 1 . . . . 23 G HA2 . 15299 1 129 . 1 1 24 24 CYS H H 1 8.251 0.001 . 1 . . . . 24 C HN . 15299 1 130 . 1 1 24 24 CYS HA H 1 5.025 0.001 . 1 . . . . 24 C HA . 15299 1 131 . 1 1 24 24 CYS HB2 H 1 2.117 0.004 . 1 . . . . 24 C HB2 . 15299 1 132 . 1 1 24 24 CYS HB3 H 1 3.657 0.001 . 1 . . . . 24 C HB3 . 15299 1 133 . 1 1 25 25 PRO HA H 1 3.402 1.323 . 1 . . . . 25 P HA . 15299 1 134 . 1 1 25 25 PRO HB2 H 1 2.051 0.919 . 1 . . . . 25 P QB . 15299 1 135 . 1 1 25 25 PRO HB3 H 1 2.051 0.919 . 1 . . . . 25 P QB . 15299 1 136 . 1 1 25 25 PRO HG2 H 1 2.517 1.134 . 1 . . . . 25 P QG . 15299 1 137 . 1 1 25 25 PRO HG3 H 1 2.517 1.134 . 1 . . . . 25 P QG . 15299 1 138 . 1 1 25 25 PRO HD2 H 1 3.725 0.001 . 1 . . . . 25 P HD2 . 15299 1 139 . 1 1 25 25 PRO HD3 H 1 3.303 0.001 . 1 . . . . 25 P HD3 . 15299 1 140 . 1 1 26 26 ASN H H 1 7.126 0.001 . 1 . . . . 26 N HN . 15299 1 141 . 1 1 26 26 ASN HA H 1 4.282 0.001 . 1 . . . . 26 N HA . 15299 1 142 . 1 1 26 26 ASN HB2 H 1 2.710 0.001 . 1 . . . . 26 N HB2 . 15299 1 143 . 1 1 26 26 ASN HB3 H 1 2.784 0.001 . 1 . . . . 26 N HB3 . 15299 1 144 . 1 1 26 26 ASN HD21 H 1 7.624 0.001 . 1 . . . . 26 N HD21 . 15299 1 145 . 1 1 26 26 ASN HD22 H 1 6.889 0.001 . 1 . . . . 26 N HD22 . 15299 1 146 . 1 1 27 27 ALA H H 1 8.147 0.001 . 1 . . . . 27 A HN . 15299 1 147 . 1 1 27 27 ALA HA H 1 5.331 0.001 . 1 . . . . 27 A HA . 15299 1 148 . 1 1 27 27 ALA HB1 H 1 1.413 0.005 . 1 . . . . 27 A QB . 15299 1 149 . 1 1 27 27 ALA HB2 H 1 1.413 0.005 . 1 . . . . 27 A QB . 15299 1 150 . 1 1 27 27 ALA HB3 H 1 1.413 0.005 . 1 . . . . 27 A QB . 15299 1 151 . 1 1 28 28 LYS H H 1 8.344 0.001 . 1 . . . . 28 K HN . 15299 1 152 . 1 1 28 28 LYS HA H 1 4.619 0.001 . 1 . . . . 28 K HA . 15299 1 153 . 1 1 29 29 CYS H H 1 8.331 0.001 . 1 . . . . 29 C HN . 15299 1 154 . 1 1 29 29 CYS HA H 1 4.813 0.001 . 1 . . . . 29 C HA . 15299 1 155 . 1 1 29 29 CYS HB2 H 1 2.342 0.150 . 1 . . . . 29 C HB2 . 15299 1 156 . 1 1 29 29 CYS HB3 H 1 2.737 0.006 . 1 . . . . 29 C HB3 . 15299 1 157 . 1 1 30 30 ILE H H 1 8.728 0.001 . 1 . . . . 30 I HN . 15299 1 158 . 1 1 30 30 ILE HA H 1 4.255 0.001 . 1 . . . . 30 I HA . 15299 1 159 . 1 1 30 30 ILE HB H 1 1.661 0.001 . 1 . . . . 30 I HB . 15299 1 160 . 1 1 30 30 ILE HG21 H 1 0.818 0.003 . 1 . . . . 30 I QG2 . 15299 1 161 . 1 1 30 30 ILE HG22 H 1 0.818 0.003 . 1 . . . . 30 I QG2 . 15299 1 162 . 1 1 30 30 ILE HG23 H 1 0.818 0.003 . 1 . . . . 30 I QG2 . 15299 1 163 . 1 1 30 30 ILE HG12 H 1 0.943 0.001 . 1 . . . . 30 I QG1 . 15299 1 164 . 1 1 30 30 ILE HG13 H 1 0.943 0.001 . 1 . . . . 30 I QG1 . 15299 1 165 . 1 1 30 30 ILE HD11 H 1 1.357 0.001 . 1 . . . . 30 I QD1 . 15299 1 166 . 1 1 30 30 ILE HD12 H 1 1.357 0.001 . 1 . . . . 30 I QD1 . 15299 1 167 . 1 1 30 30 ILE HD13 H 1 1.357 0.001 . 1 . . . . 30 I QD1 . 15299 1 168 . 1 1 31 31 ASN H H 1 9.385 0.001 . 1 . . . . 31 N HN . 15299 1 169 . 1 1 31 31 ASN HA H 1 4.277 0.001 . 1 . . . . 31 N HA . 15299 1 170 . 1 1 31 31 ASN HB2 H 1 2.689 0.001 . 1 . . . . 31 N HB2 . 15299 1 171 . 1 1 31 31 ASN HB3 H 1 2.999 0.001 . 1 . . . . 31 N HB3 . 15299 1 172 . 1 1 32 32 LYS H H 1 8.403 0.001 . 1 . . . . 32 K HN . 15299 1 173 . 1 1 32 32 LYS HA H 1 3.891 0.001 . 1 . . . . 32 K HA . 15299 1 174 . 1 1 32 32 LYS HB2 H 1 2.104 0.001 . 1 . . . . 32 K HB2 . 15299 1 175 . 1 1 32 32 LYS HB3 H 1 2.207 0.003 . 1 . . . . 32 K HB3 . 15299 1 176 . 1 1 32 32 LYS HG2 H 1 1.265 0.002 . 1 . . . . 32 K HG2 . 15299 1 177 . 1 1 32 32 LYS HG3 H 1 1.354 0.002 . 1 . . . . 32 K HG3 . 15299 1 178 . 1 1 32 32 LYS HD2 H 1 1.606 0.001 . 1 . . . . 32 K HD2 . 15299 1 179 . 1 1 32 32 LYS HD3 H 1 1.679 0.001 . 1 . . . . 32 K HD3 . 15299 1 180 . 1 1 32 32 LYS HE2 H 1 2.900 0.001 . 1 . . . . 32 K QE . 15299 1 181 . 1 1 32 32 LYS HE3 H 1 2.900 0.001 . 1 . . . . 32 K QE . 15299 1 182 . 1 1 32 32 LYS HZ1 H 1 7.440 0.001 . 1 . . . . 32 K QZ . 15299 1 183 . 1 1 32 32 LYS HZ2 H 1 7.440 0.001 . 1 . . . . 32 K QZ . 15299 1 184 . 1 1 32 32 LYS HZ3 H 1 7.440 0.001 . 1 . . . . 32 K QZ . 15299 1 185 . 1 1 33 33 SER H H 1 7.750 0.002 . 1 . . . . 33 S HN . 15299 1 186 . 1 1 33 33 SER HA H 1 5.190 0.002 . 1 . . . . 33 S HA . 15299 1 187 . 1 1 33 33 SER HB2 H 1 3.633 0.002 . 1 . . . . 33 S HB2 . 15299 1 188 . 1 1 33 33 SER HB3 H 1 3.727 0.001 . 1 . . . . 33 S HB3 . 15299 1 189 . 1 1 34 34 CYS H H 1 8.703 0.002 . 1 . . . . 34 C HN . 15299 1 190 . 1 1 34 34 CYS HA H 1 4.653 0.001 . 1 . . . . 34 C HA . 15299 1 191 . 1 1 34 34 CYS HB2 H 1 2.468 0.002 . 1 . . . . 34 C HB2 . 15299 1 192 . 1 1 34 34 CYS HB3 H 1 2.766 0.003 . 1 . . . . 34 C HB3 . 15299 1 193 . 1 1 35 35 LYS H H 1 9.045 0.001 . 1 . . . . 35 K HN . 15299 1 194 . 1 1 35 35 LYS HA H 1 4.491 0.001 . 1 . . . . 35 K HA . 15299 1 195 . 1 1 35 35 LYS HB2 H 1 1.706 0.001 . 1 . . . . 35 K HB2 . 15299 1 196 . 1 1 35 35 LYS HB3 H 1 1.619 0.001 . 1 . . . . 35 K HB3 . 15299 1 197 . 1 1 35 35 LYS HG2 H 1 1.051 0.001 . 1 . . . . 35 K HG2 . 15299 1 198 . 1 1 35 35 LYS HG3 H 1 0.940 0.001 . 1 . . . . 35 K HG3 . 15299 1 199 . 1 1 35 35 LYS HD2 H 1 1.495 0.001 . 1 . . . . 35 K QD . 15299 1 200 . 1 1 35 35 LYS HD3 H 1 1.495 0.001 . 1 . . . . 35 K QD . 15299 1 201 . 1 1 35 35 LYS HE2 H 1 2.800 0.001 . 1 . . . . 35 K HE2 . 15299 1 202 . 1 1 35 35 LYS HE3 H 1 2.703 0.001 . 1 . . . . 35 K HE3 . 15299 1 203 . 1 1 36 36 CYS H H 1 8.695 0.001 . 1 . . . . 36 C HN . 15299 1 204 . 1 1 36 36 CYS HA H 1 4.972 0.001 . 1 . . . . 36 C HA . 15299 1 205 . 1 1 36 36 CYS HB2 H 1 2.543 0.001 . 1 . . . . 36 C HB2 . 15299 1 206 . 1 1 36 36 CYS HB3 H 1 3.641 0.003 . 1 . . . . 36 C HB3 . 15299 1 207 . 1 1 37 37 TYR H H 1 8.197 0.001 . 1 . . . . 37 Y HN . 15299 1 208 . 1 1 37 37 TYR HA H 1 4.438 0.001 . 1 . . . . 37 Y HA . 15299 1 209 . 1 1 37 37 TYR HB2 H 1 2.488 0.246 . 1 . . . . 37 Y HB2 . 15299 1 210 . 1 1 37 37 TYR HB3 H 1 3.185 0.001 . 1 . . . . 37 Y HB3 . 15299 1 211 . 1 1 38 38 GLY H H 1 9.434 0.001 . 1 . . . . 38 G HN . 15299 1 212 . 1 1 38 38 GLY HA2 H 1 3.809 0.001 . 1 . . . . 38 G HA1 . 15299 1 213 . 1 1 38 38 GLY HA3 H 1 4.221 0.001 . 1 . . . . 38 G HA2 . 15299 1 214 . 1 1 39 39 CYS H H 1 8.762 0.001 . 1 . . . . 39 C HN . 15299 1 215 . 1 1 39 39 CYS HA H 1 4.481 0.001 . 1 . . . . 39 C HA . 15299 1 216 . 1 1 39 39 CYS HB2 H 1 2.802 0.001 . 1 . . . . 39 C HB2 . 15299 1 217 . 1 1 39 39 CYS HB3 H 1 3.160 0.001 . 1 . . . . 39 C HB3 . 15299 1 stop_ save_