data_19374 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19374 _Entry.Title ; Solution structure of alpha-amylase inhibitor wrightide R1 (wR1) peptide from Wrightia religiosa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-17 _Entry.Accession_date 2013-07-17 _Entry.Last_release_date 2014-07-21 _Entry.Original_release_date 2014-07-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 10 STRUCTURES' _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 Shujing Wang . . . 19374 2 'QUOC THUC PHUONG' NGUYEN . . . 19374 3 'James P.' Tam . . . 19374 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19374 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha amylase inhibitor' . 19374 'cystine knot' . 19374 peptide . 19374 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19374 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 194 19374 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 . . 2014-07-21 2013-07-17 original author . 19374 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19374 _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 'Solution structure of alpha-amylase inhibitor wrightide R1 (wR1) peptide from Wrightia religiosa' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Shujing Wang . . . 19374 1 2 'QUOC THUC PHUONG' NGUYEN . . . 19374 1 3 'James P.' Tam . . . 19374 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19374 _Assembly.ID 1 _Assembly.Name 'alpha-amylase inhibitor wrightide R1 (wR1) peptide from Wrightia religiosa' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'alpha-amylase inhibitor wrightide R1 (wR1) peptide' 1 $entity A . yes native no no . . . 19374 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19374 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CAQKGEYCSVYLQCCDPYHC TQPVIGGICA ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3255.768 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2MAU . "Solution Structure Of Alpha-amylase Inhibitor Wrightide R1 (wr1) Peptide From Wrightia Religiosa" . . . . . 100.00 30 100.00 100.00 1.21e-11 . . . . 19374 1 2 no PDB 4BFH . "Crystal Structure Of Alpha-amylase Inhibitor Wrightide R1 (wr1) Peptide From Wrightia Religiosa" . . . . . 100.00 30 100.00 100.00 1.21e-11 . . . . 19374 1 3 no GB AHC03342 . "alpha amylase inhibitor precursor Wrightide R1 [Wrightia religiosa]" . . . . . 100.00 87 100.00 100.00 5.04e-13 . . . . 19374 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 . CYS . 19374 1 2 . ALA . 19374 1 3 . GLN . 19374 1 4 . LYS . 19374 1 5 . GLY . 19374 1 6 . GLU . 19374 1 7 . TYR . 19374 1 8 . CYS . 19374 1 9 . SER . 19374 1 10 . VAL . 19374 1 11 . TYR . 19374 1 12 . LEU . 19374 1 13 . GLN . 19374 1 14 . CYS . 19374 1 15 . CYS . 19374 1 16 . ASP . 19374 1 17 . PRO . 19374 1 18 . TYR . 19374 1 19 . HIS . 19374 1 20 . CYS . 19374 1 21 . THR . 19374 1 22 . GLN . 19374 1 23 . PRO . 19374 1 24 . VAL . 19374 1 25 . ILE . 19374 1 26 . GLY . 19374 1 27 . GLY . 19374 1 28 . ILE . 19374 1 29 . CYS . 19374 1 30 . ALA . 19374 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 . CYS 1 1 19374 1 . ALA 2 2 19374 1 . GLN 3 3 19374 1 . LYS 4 4 19374 1 . GLY 5 5 19374 1 . GLU 6 6 19374 1 . TYR 7 7 19374 1 . CYS 8 8 19374 1 . SER 9 9 19374 1 . VAL 10 10 19374 1 . TYR 11 11 19374 1 . LEU 12 12 19374 1 . GLN 13 13 19374 1 . CYS 14 14 19374 1 . CYS 15 15 19374 1 . ASP 16 16 19374 1 . PRO 17 17 19374 1 . TYR 18 18 19374 1 . HIS 19 19 19374 1 . CYS 20 20 19374 1 . THR 21 21 19374 1 . GLN 22 22 19374 1 . PRO 23 23 19374 1 . VAL 24 24 19374 1 . ILE 25 25 19374 1 . GLY 26 26 19374 1 . GLY 27 27 19374 1 . ILE 28 28 19374 1 . CYS 29 29 19374 1 . ALA 30 30 19374 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 19374 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 429305 organism . 'Wrightia religiosa' 'Water Jasmine' . . Eukaryota Viridiplantae Wrightia religiosa . . . . . . . . . . . . . . . . . . . . . 19374 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 19374 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'purified from the natural source' 'Wrightia religiosa' . . . Wrightia religiosa . . . . . . . . . . . . . 'not applicable' . . 'not applicable' . . . . . . 19374 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19374 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 WR1 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 19374 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19374 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19374 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 19374 _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 3.3 . pH 19374 1 pressure 1 . atm 19374 1 temperature 298 . K 19374 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19374 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19374 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19374 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19374 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19374 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19374 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19374 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19374 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19374 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 19374 _Software.ID 4 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19374 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19374 4 stop_ save_ save_NMRspy _Software.Sf_category software _Software.Sf_framecode NMRspy _Software.Entry_ID 19374 _Software.ID 5 _Software.Name NMRspy _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zheng Yu, Xu Yingqi and Yang Daiwen' . . 19374 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19374 5 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 19374 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19374 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19374 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 19374 _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 TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19374 1 2 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19374 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19374 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 $spectrometer_1 _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19374 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 . . . . . . . . . 19374 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . . . . . 19374 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . . . . . 19374 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19374 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' 1 $sample_1 . 19374 1 2 '2D 1H-1H NOESY' 1 $sample_1 . 19374 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 CYS HA H 1 4.52038 0.01 . . . . . A 1 CYS HA . 19374 1 2 . 1 1 1 1 CYS HB2 H 1 3.273216 0.01 . . . . . A 1 CYS HB2 . 19374 1 3 . 1 1 1 1 CYS HB3 H 1 3.197839 0.01 . . . . . A 1 CYS HB3 . 19374 1 4 . 1 1 2 2 ALA H H 1 9.061249 0.01 . . . . . A 2 ALA H . 19374 1 5 . 1 1 2 2 ALA HA H 1 4.610527 0.01 . . . . . A 2 ALA HA . 19374 1 6 . 1 1 2 2 ALA HB1 H 1 1.349238 0.01 . . . . . A 2 ALA HB1 . 19374 1 7 . 1 1 2 2 ALA HB2 H 1 1.349238 0.01 . . . . . A 2 ALA HB2 . 19374 1 8 . 1 1 2 2 ALA HB3 H 1 1.349238 0.01 . . . . . A 2 ALA HB3 . 19374 1 9 . 1 1 3 3 GLN H H 1 7.994525 0.01 . . . . . A 3 GLN H . 19374 1 10 . 1 1 3 3 GLN HA H 1 4.18257 0.01 . . . . . A 3 GLN HA . 19374 1 11 . 1 1 3 3 GLN HB2 H 1 2.265366 0.01 . . . . . A 3 GLN HB2 . 19374 1 12 . 1 1 3 3 GLN HB3 H 1 1.573969 0.01 . . . . . A 3 GLN HB3 . 19374 1 13 . 1 1 3 3 GLN HG2 H 1 2.532738 0.01 . . . . . A 3 GLN HG2 . 19374 1 14 . 1 1 3 3 GLN HG3 H 1 2.450559 0.01 . . . . . A 3 GLN HG3 . 19374 1 15 . 1 1 3 3 GLN HE21 H 1 6.946857 0.01 . . . . . A 3 GLN HE21 . 19374 1 16 . 1 1 3 3 GLN HE22 H 1 7.588251 0.01 . . . . . A 3 GLN HE22 . 19374 1 17 . 1 1 4 4 LYS H H 1 7.553315 0.01 . . . . . A 4 LYS H . 19374 1 18 . 1 1 4 4 LYS HA H 1 4.791631 0.01 . . . . . A 4 LYS HA . 19374 1 19 . 1 1 4 4 LYS HB2 H 1 1.433109 0.01 . . . . . A 4 LYS HB2 . 19374 1 20 . 1 1 4 4 LYS HB3 H 1 1.375044 0.01 . . . . . A 4 LYS HB3 . 19374 1 21 . 1 1 4 4 LYS HG2 H 1 0.636276 0.01 . . . . . A 4 LYS HG2 . 19374 1 22 . 1 1 4 4 LYS HG3 H 1 0.636276 0.01 . . . . . A 4 LYS HG3 . 19374 1 23 . 1 1 4 4 LYS HD2 H 1 1.230105 0.01 . . . . . A 4 LYS HD2 . 19374 1 24 . 1 1 4 4 LYS HD3 H 1 1.006596 0.01 . . . . . A 4 LYS HD3 . 19374 1 25 . 1 1 4 4 LYS HE2 H 1 2.924187 0.01 . . . . . A 4 LYS HE2 . 19374 1 26 . 1 1 4 4 LYS HE3 H 1 2.924187 0.01 . . . . . A 4 LYS HE3 . 19374 1 27 . 1 1 4 4 LYS HZ1 H 1 7.514911 0.01 . . . . . A 4 LYS HZ1 . 19374 1 28 . 1 1 4 4 LYS HZ2 H 1 7.514911 0.01 . . . . . A 4 LYS HZ2 . 19374 1 29 . 1 1 4 4 LYS HZ3 H 1 7.514911 0.01 . . . . . A 4 LYS HZ3 . 19374 1 30 . 1 1 5 5 GLY H H 1 9.287685 0.01 . . . . . A 5 GLY H . 19374 1 31 . 1 1 5 5 GLY HA2 H 1 4.220204 0.01 . . . . . A 5 GLY HA2 . 19374 1 32 . 1 1 5 5 GLY HA3 H 1 3.470198 0.01 . . . . . A 5 GLY HA3 . 19374 1 33 . 1 1 6 6 GLU H H 1 7.873547 0.01 . . . . . A 6 GLU H . 19374 1 34 . 1 1 6 6 GLU HA H 1 4.420266 0.01 . . . . . A 6 GLU HA . 19374 1 35 . 1 1 6 6 GLU HB2 H 1 2.269667 0.01 . . . . . A 6 GLU HB2 . 19374 1 36 . 1 1 6 6 GLU HB3 H 1 2.269667 0.01 . . . . . A 6 GLU HB3 . 19374 1 37 . 1 1 6 6 GLU HG2 H 1 2.33094 0.01 . . . . . A 6 GLU HG2 . 19374 1 38 . 1 1 6 6 GLU HG3 H 1 2.33094 0.01 . . . . . A 6 GLU HG3 . 19374 1 39 . 1 1 7 7 TYR H H 1 7.923002 0.01 . . . . . A 7 TYR H . 19374 1 40 . 1 1 7 7 TYR HA H 1 4.820875 0.01 . . . . . A 7 TYR HA . 19374 1 41 . 1 1 7 7 TYR HB2 H 1 3.08143 0.01 . . . . . A 7 TYR HB2 . 19374 1 42 . 1 1 7 7 TYR HB3 H 1 2.836623 0.01 . . . . . A 7 TYR HB3 . 19374 1 43 . 1 1 7 7 TYR HD1 H 1 7.141709 0.01 . . . . . A 7 TYR HD1 . 19374 1 44 . 1 1 7 7 TYR HD2 H 1 7.141709 0.01 . . . . . A 7 TYR HD2 . 19374 1 45 . 1 1 7 7 TYR HE1 H 1 6.797113 0.01 . . . . . A 7 TYR HE1 . 19374 1 46 . 1 1 7 7 TYR HE2 H 1 6.797113 0.01 . . . . . A 7 TYR HE2 . 19374 1 47 . 1 1 8 8 CYS H H 1 7.257469 0.01 . . . . . A 8 CYS H . 19374 1 48 . 1 1 8 8 CYS HA H 1 4.868591 0.01 . . . . . A 8 CYS HA . 19374 1 49 . 1 1 8 8 CYS HB2 H 1 3.264106 0.01 . . . . . A 8 CYS HB2 . 19374 1 50 . 1 1 8 8 CYS HB3 H 1 2.956037 0.01 . . . . . A 8 CYS HB3 . 19374 1 51 . 1 1 9 9 SER H H 1 8.833268 0.01 . . . . . A 9 SER H . 19374 1 52 . 1 1 9 9 SER HA H 1 4.708076 0.01 . . . . . A 9 SER HA . 19374 1 53 . 1 1 9 9 SER HB2 H 1 4.36214 0.01 . . . . . A 9 SER HB2 . 19374 1 54 . 1 1 9 9 SER HB3 H 1 3.982513 0.01 . . . . . A 9 SER HB3 . 19374 1 55 . 1 1 10 10 VAL H H 1 8.302255 0.01 . . . . . A 10 VAL H . 19374 1 56 . 1 1 10 10 VAL HA H 1 3.753538 0.01 . . . . . A 10 VAL HA . 19374 1 57 . 1 1 10 10 VAL HB H 1 1.833996 0.01 . . . . . A 10 VAL HB . 19374 1 58 . 1 1 10 10 VAL HG11 H 1 0.670287 0.01 . . . . . A 10 VAL HG11 . 19374 1 59 . 1 1 10 10 VAL HG12 H 1 0.670287 0.01 . . . . . A 10 VAL HG12 . 19374 1 60 . 1 1 10 10 VAL HG13 H 1 0.670287 0.01 . . . . . A 10 VAL HG13 . 19374 1 61 . 1 1 10 10 VAL HG21 H 1 0.557488 0.01 . . . . . A 10 VAL HG21 . 19374 1 62 . 1 1 10 10 VAL HG22 H 1 0.557488 0.01 . . . . . A 10 VAL HG22 . 19374 1 63 . 1 1 10 10 VAL HG23 H 1 0.557488 0.01 . . . . . A 10 VAL HG23 . 19374 1 64 . 1 1 11 11 TYR H H 1 7.683436 0.01 . . . . . A 11 TYR H . 19374 1 65 . 1 1 11 11 TYR HA H 1 4.587453 0.01 . . . . . A 11 TYR HA . 19374 1 66 . 1 1 11 11 TYR HB2 H 1 3.285611 0.01 . . . . . A 11 TYR HB2 . 19374 1 67 . 1 1 11 11 TYR HB3 H 1 2.614272 0.01 . . . . . A 11 TYR HB3 . 19374 1 68 . 1 1 11 11 TYR HD1 H 1 7.144935 0.01 . . . . . A 11 TYR HD1 . 19374 1 69 . 1 1 11 11 TYR HD2 H 1 7.144935 0.01 . . . . . A 11 TYR HD2 . 19374 1 70 . 1 1 11 11 TYR HE1 H 1 6.842433 0.01 . . . . . A 11 TYR HE1 . 19374 1 71 . 1 1 11 11 TYR HE2 H 1 6.842433 0.01 . . . . . A 11 TYR HE2 . 19374 1 72 . 1 1 12 12 LEU H H 1 7.444242 0.01 . . . . . A 12 LEU H . 19374 1 73 . 1 1 12 12 LEU HA H 1 4.551387 0.01 . . . . . A 12 LEU HA . 19374 1 74 . 1 1 12 12 LEU HB2 H 1 1.710528 0.01 . . . . . A 12 LEU HB2 . 19374 1 75 . 1 1 12 12 LEU HB3 H 1 1.441997 0.01 . . . . . A 12 LEU HB3 . 19374 1 76 . 1 1 12 12 LEU HG H 1 1.594399 0.01 . . . . . A 12 LEU HG . 19374 1 77 . 1 1 12 12 LEU HD11 H 1 0.962276 0.01 . . . . . A 12 LEU HD11 . 19374 1 78 . 1 1 12 12 LEU HD12 H 1 0.962276 0.01 . . . . . A 12 LEU HD12 . 19374 1 79 . 1 1 12 12 LEU HD13 H 1 0.962276 0.01 . . . . . A 12 LEU HD13 . 19374 1 80 . 1 1 12 12 LEU HD21 H 1 0.962276 0.01 . . . . . A 12 LEU HD21 . 19374 1 81 . 1 1 12 12 LEU HD22 H 1 0.962276 0.01 . . . . . A 12 LEU HD22 . 19374 1 82 . 1 1 12 12 LEU HD23 H 1 0.962276 0.01 . . . . . A 12 LEU HD23 . 19374 1 83 . 1 1 13 13 GLN H H 1 8.259611 0.01 . . . . . A 13 GLN H . 19374 1 84 . 1 1 13 13 GLN HA H 1 4.420748 0.01 . . . . . A 13 GLN HA . 19374 1 85 . 1 1 13 13 GLN HB2 H 1 2.418054 0.01 . . . . . A 13 GLN HB2 . 19374 1 86 . 1 1 13 13 GLN HB3 H 1 1.946946 0.01 . . . . . A 13 GLN HB3 . 19374 1 87 . 1 1 13 13 GLN HG2 H 1 2.13956 0.01 . . . . . A 13 GLN HG2 . 19374 1 88 . 1 1 13 13 GLN HG3 H 1 2.13956 0.01 . . . . . A 13 GLN HG3 . 19374 1 89 . 1 1 13 13 GLN HE21 H 1 6.883467 0.01 . . . . . A 13 GLN HE21 . 19374 1 90 . 1 1 13 13 GLN HE22 H 1 7.511601 0.01 . . . . . A 13 GLN HE22 . 19374 1 91 . 1 1 14 14 CYS H H 1 9.123457 0.01 . . . . . A 14 CYS H . 19374 1 92 . 1 1 14 14 CYS HA H 1 4.905917 0.01 . . . . . A 14 CYS HA . 19374 1 93 . 1 1 14 14 CYS HB2 H 1 2.847099 0.01 . . . . . A 14 CYS HB2 . 19374 1 94 . 1 1 14 14 CYS HB3 H 1 2.494399 0.01 . . . . . A 14 CYS HB3 . 19374 1 95 . 1 1 15 15 CYS H H 1 10.160741 0.01 . . . . . A 15 CYS H . 19374 1 96 . 1 1 15 15 CYS HA H 1 4.629467 0.01 . . . . . A 15 CYS HA . 19374 1 97 . 1 1 15 15 CYS HB2 H 1 3.369667 0.01 . . . . . A 15 CYS HB2 . 19374 1 98 . 1 1 15 15 CYS HB3 H 1 2.501322 0.01 . . . . . A 15 CYS HB3 . 19374 1 99 . 1 1 16 16 ASP H H 1 8.843953 0.01 . . . . . A 16 ASP H . 19374 1 100 . 1 1 16 16 ASP HA H 1 4.61959 0.01 . . . . . A 16 ASP HA . 19374 1 101 . 1 1 16 16 ASP HB2 H 1 2.665682 0.01 . . . . . A 16 ASP HB2 . 19374 1 102 . 1 1 16 16 ASP HB3 H 1 2.665682 0.01 . . . . . A 16 ASP HB3 . 19374 1 103 . 1 1 17 17 PRO HA H 1 4.61959 0.01 . . . . . A 17 PRO HA . 19374 1 104 . 1 1 17 17 PRO HB2 H 1 1.754673 0.01 . . . . . A 17 PRO HB2 . 19374 1 105 . 1 1 17 17 PRO HB3 H 1 2.263884 0.01 . . . . . A 17 PRO HB3 . 19374 1 106 . 1 1 17 17 PRO HG2 H 1 1.66229 0.01 . . . . . A 17 PRO HG2 . 19374 1 107 . 1 1 17 17 PRO HG3 H 1 0.712297 0.01 . . . . . A 17 PRO HG3 . 19374 1 108 . 1 1 17 17 PRO HD2 H 1 3.160825 0.01 . . . . . A 17 PRO HD2 . 19374 1 109 . 1 1 17 17 PRO HD3 H 1 2.385986 0.01 . . . . . A 17 PRO HD3 . 19374 1 110 . 1 1 18 18 TYR H H 1 8.372004 0.01 . . . . . A 18 TYR H . 19374 1 111 . 1 1 18 18 TYR HA H 1 4.581371 0.01 . . . . . A 18 TYR HA . 19374 1 112 . 1 1 18 18 TYR HB2 H 1 3.18042 0.01 . . . . . A 18 TYR HB2 . 19374 1 113 . 1 1 18 18 TYR HB3 H 1 2.796375 0.01 . . . . . A 18 TYR HB3 . 19374 1 114 . 1 1 18 18 TYR HD1 H 1 7.079105 0.01 . . . . . A 18 TYR HD1 . 19374 1 115 . 1 1 18 18 TYR HD2 H 1 7.079105 0.01 . . . . . A 18 TYR HD2 . 19374 1 116 . 1 1 18 18 TYR HE1 H 1 6.891364 0.01 . . . . . A 18 TYR HE1 . 19374 1 117 . 1 1 18 18 TYR HE2 H 1 6.891364 0.01 . . . . . A 18 TYR HE2 . 19374 1 118 . 1 1 19 19 HIS H H 1 9.329793 0.01 . . . . . A 19 HIS H . 19374 1 119 . 1 1 19 19 HIS HA H 1 4.92128 0.01 . . . . . A 19 HIS HA . 19374 1 120 . 1 1 19 19 HIS HB2 H 1 3.22128 0.01 . . . . . A 19 HIS HB2 . 19374 1 121 . 1 1 19 19 HIS HB3 H 1 3.078269 0.01 . . . . . A 19 HIS HB3 . 19374 1 122 . 1 1 19 19 HIS HD2 H 1 7.216978 0.01 . . . . . A 19 HIS HD2 . 19374 1 123 . 1 1 19 19 HIS HE2 H 1 8.539104 0.01 . . . . . A 19 HIS HE2 . 19374 1 124 . 1 1 20 20 CYS H H 1 9.098091 0.01 . . . . . A 20 CYS H . 19374 1 125 . 1 1 20 20 CYS HA H 1 4.834474 0.01 . . . . . A 20 CYS HA . 19374 1 126 . 1 1 20 20 CYS HB2 H 1 3.18257 0.01 . . . . . A 20 CYS HB2 . 19374 1 127 . 1 1 20 20 CYS HB3 H 1 2.592248 0.01 . . . . . A 20 CYS HB3 . 19374 1 128 . 1 1 21 21 THR H H 1 9.216803 0.01 . . . . . A 21 THR H . 19374 1 129 . 1 1 21 21 THR HA H 1 4.069667 0.01 . . . . . A 21 THR HA . 19374 1 130 . 1 1 21 21 THR HB H 1 4.426972 0.01 . . . . . A 21 THR HB . 19374 1 131 . 1 1 21 21 THR HG21 H 1 1.4661 0.01 . . . . . A 21 THR HG21 . 19374 1 132 . 1 1 21 21 THR HG22 H 1 1.4661 0.01 . . . . . A 21 THR HG22 . 19374 1 133 . 1 1 21 21 THR HG23 H 1 1.4661 0.01 . . . . . A 21 THR HG23 . 19374 1 134 . 1 1 22 22 GLN H H 1 6.52199 0.01 . . . . . A 22 GLN H . 19374 1 135 . 1 1 22 22 GLN HA H 1 4.760504 0.01 . . . . . A 22 GLN HA . 19374 1 136 . 1 1 22 22 GLN HB2 H 1 2.149539 0.01 . . . . . A 22 GLN HB2 . 19374 1 137 . 1 1 22 22 GLN HB3 H 1 1.523556 0.01 . . . . . A 22 GLN HB3 . 19374 1 138 . 1 1 22 22 GLN HG2 H 1 2.385532 0.01 . . . . . A 22 GLN HG2 . 19374 1 139 . 1 1 22 22 GLN HG3 H 1 2.385532 0.01 . . . . . A 22 GLN HG3 . 19374 1 140 . 1 1 22 22 GLN HE21 H 1 6.834484 0.01 . . . . . A 22 GLN HE21 . 19374 1 141 . 1 1 22 22 GLN HE22 H 1 7.476117 0.01 . . . . . A 22 GLN HE22 . 19374 1 142 . 1 1 23 23 PRO HA H 1 4.059989 0.01 . . . . . A 23 PRO HA . 19374 1 143 . 1 1 23 23 PRO HB2 H 1 1.952463 0.01 . . . . . A 23 PRO HB2 . 19374 1 144 . 1 1 23 23 PRO HB3 H 1 2.041711 0.01 . . . . . A 23 PRO HB3 . 19374 1 145 . 1 1 23 23 PRO HG2 H 1 1.865147 0.01 . . . . . A 23 PRO HG2 . 19374 1 146 . 1 1 23 23 PRO HG3 H 1 1.865147 0.01 . . . . . A 23 PRO HG3 . 19374 1 147 . 1 1 23 23 PRO HD2 H 1 3.800821 0.01 . . . . . A 23 PRO HD2 . 19374 1 148 . 1 1 23 23 PRO HD3 H 1 3.359076 0.01 . . . . . A 23 PRO HD3 . 19374 1 149 . 1 1 24 24 VAL H H 1 7.965165 0.01 . . . . . A 24 VAL H . 19374 1 150 . 1 1 24 24 VAL HA H 1 3.90724 0.01 . . . . . A 24 VAL HA . 19374 1 151 . 1 1 24 24 VAL HB H 1 2.049854 0.01 . . . . . A 24 VAL HB . 19374 1 152 . 1 1 24 24 VAL HG11 H 1 0.922356 0.01 . . . . . A 24 VAL HG11 . 19374 1 153 . 1 1 24 24 VAL HG12 H 1 0.922356 0.01 . . . . . A 24 VAL HG12 . 19374 1 154 . 1 1 24 24 VAL HG13 H 1 0.922356 0.01 . . . . . A 24 VAL HG13 . 19374 1 155 . 1 1 24 24 VAL HG21 H 1 0.922356 0.01 . . . . . A 24 VAL HG21 . 19374 1 156 . 1 1 24 24 VAL HG22 H 1 0.922356 0.01 . . . . . A 24 VAL HG22 . 19374 1 157 . 1 1 24 24 VAL HG23 H 1 0.922356 0.01 . . . . . A 24 VAL HG23 . 19374 1 158 . 1 1 25 25 ILE H H 1 7.524861 0.01 . . . . . A 25 ILE H . 19374 1 159 . 1 1 25 25 ILE HA H 1 4.367516 0.01 . . . . . A 25 ILE HA . 19374 1 160 . 1 1 25 25 ILE HB H 1 1.93497 0.01 . . . . . A 25 ILE HB . 19374 1 161 . 1 1 25 25 ILE HG12 H 1 1.524636 0.01 . . . . . A 25 ILE HG12 . 19374 1 162 . 1 1 25 25 ILE HG13 H 1 1.100595 0.01 . . . . . A 25 ILE HG13 . 19374 1 163 . 1 1 25 25 ILE HG21 H 1 0.881496 0.01 . . . . . A 25 ILE HG21 . 19374 1 164 . 1 1 25 25 ILE HG22 H 1 0.881496 0.01 . . . . . A 25 ILE HG22 . 19374 1 165 . 1 1 25 25 ILE HG23 H 1 0.881496 0.01 . . . . . A 25 ILE HG23 . 19374 1 166 . 1 1 25 25 ILE HD11 H 1 0.925582 0.01 . . . . . A 25 ILE HD11 . 19374 1 167 . 1 1 25 25 ILE HD12 H 1 0.925582 0.01 . . . . . A 25 ILE HD12 . 19374 1 168 . 1 1 25 25 ILE HD13 H 1 0.925582 0.01 . . . . . A 25 ILE HD13 . 19374 1 169 . 1 1 26 26 GLY H H 1 7.90868 0.01 . . . . . A 26 GLY H . 19374 1 170 . 1 1 26 26 GLY HA2 H 1 4.393199 0.01 . . . . . A 26 GLY HA2 . 19374 1 171 . 1 1 26 26 GLY HA3 H 1 3.776075 0.01 . . . . . A 26 GLY HA3 . 19374 1 172 . 1 1 27 27 GLY H H 1 8.342018 0.01 . . . . . A 27 GLY H . 19374 1 173 . 1 1 27 27 GLY HA2 H 1 4.328807 0.01 . . . . . A 27 GLY HA2 . 19374 1 174 . 1 1 27 27 GLY HA3 H 1 3.49572 0.01 . . . . . A 27 GLY HA3 . 19374 1 175 . 1 1 28 28 ILE H H 1 8.23874 0.01 . . . . . A 28 ILE H . 19374 1 176 . 1 1 28 28 ILE HA H 1 5.132211 0.01 . . . . . A 28 ILE HA . 19374 1 177 . 1 1 28 28 ILE HB H 1 1.349238 0.01 . . . . . A 28 ILE HB . 19374 1 178 . 1 1 28 28 ILE HG12 H 1 1.211305 0.01 . . . . . A 28 ILE HG12 . 19374 1 179 . 1 1 28 28 ILE HG13 H 1 0.985707 0.01 . . . . . A 28 ILE HG13 . 19374 1 180 . 1 1 28 28 ILE HG21 H 1 0.726468 0.01 . . . . . A 28 ILE HG21 . 19374 1 181 . 1 1 28 28 ILE HG22 H 1 0.726468 0.01 . . . . . A 28 ILE HG22 . 19374 1 182 . 1 1 28 28 ILE HG23 H 1 0.726468 0.01 . . . . . A 28 ILE HG23 . 19374 1 183 . 1 1 28 28 ILE HD11 H 1 0.784783 0.01 . . . . . A 28 ILE HD11 . 19374 1 184 . 1 1 28 28 ILE HD12 H 1 0.784783 0.01 . . . . . A 28 ILE HD12 . 19374 1 185 . 1 1 28 28 ILE HD13 H 1 0.784783 0.01 . . . . . A 28 ILE HD13 . 19374 1 186 . 1 1 29 29 CYS H H 1 7.982423 0.01 . . . . . A 29 CYS H . 19374 1 187 . 1 1 29 29 CYS HA H 1 4.878269 0.01 . . . . . A 29 CYS HA . 19374 1 188 . 1 1 29 29 CYS HB2 H 1 3.067224 0.01 . . . . . A 29 CYS HB2 . 19374 1 189 . 1 1 29 29 CYS HB3 H 1 2.485517 0.01 . . . . . A 29 CYS HB3 . 19374 1 190 . 1 1 30 30 ALA H H 1 9.38803 0.01 . . . . . A 30 ALA H . 19374 1 191 . 1 1 30 30 ALA HA H 1 4.306079 0.01 . . . . . A 30 ALA HA . 19374 1 192 . 1 1 30 30 ALA HB1 H 1 1.287947 0.01 . . . . . A 30 ALA HB1 . 19374 1 193 . 1 1 30 30 ALA HB2 H 1 1.287947 0.01 . . . . . A 30 ALA HB2 . 19374 1 194 . 1 1 30 30 ALA HB3 H 1 1.287947 0.01 . . . . . A 30 ALA HB3 . 19374 1 stop_ save_