data_17291 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17291 _Entry.Title ; A novel design concept: New Y-receptor agonists with increased membrane recruitment, Y2 affinity and selectivity ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-11-11 _Entry.Accession_date 2010-11-11 _Entry.Last_release_date 2014-03-04 _Entry.Original_release_date 2014-03-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details 'Structure of a (3-36)PYY mutant for improved membrane-binding affinity and improved Y2 receptor binding in presence of a membrane model (DPC)' _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 Soren Pedersen N. L . 17291 2 Simon Jurt . . . 17291 3 Oliver Zerbe . . . 17291 4 Knud Jensen . J. . 17291 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Zurich' . 17291 2 . 'University of Kopenhagen' . 17291 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17291 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 323 17291 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 . . 2014-03-04 2010-11-11 original author . 17291 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17291 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22865741 _Citation.Full_citation . _Citation.Title 'Improving membrane binding as a design strategy for amphipathic peptide hormones: 2-helix variants of PYY3-36' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pept. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 9 _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 579 _Citation.Page_last 587 _Citation.Year 2012 _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 Soren Pedersen L. . . 17291 1 2 Vikrram Bhatia K. . . 17291 1 3 Simon Jurt . . . 17291 1 4 Maria Pedersen H. . . 17291 1 5 Dimitrios Stamou . . . 17291 1 6 Oliver Zerbe . . . 17291 1 7 Brigitte Holst . . . 17291 1 8 Niels Vrang . . . 17291 1 9 Knud Jensen J . . 17291 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17291 _Assembly.ID 1 _Assembly.Name PYY _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 PYY 1 $PYY A . yes native no no . . . 17291 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PYY _Entity.Sf_category entity _Entity.Sf_framecode PYY _Entity.Entry_ID 17291 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; YLERELKKLERELKKLSPEE LNRYYASLRHYLNLVTRQRY ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5104.971 _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 2L60 . "A Novel Design Concept: New Y-Receptor Agonists With Increased Membrane Recruitment, Y2 Affinity And Selectivity" . . . . . 100.00 41 100.00 100.00 2.19e-16 . . . . 17291 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'designed peptide with GPCR subtype specificity' 17291 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 . TYR . 17291 1 2 . LEU . 17291 1 3 . GLU . 17291 1 4 . ARG . 17291 1 5 . GLU . 17291 1 6 . LEU . 17291 1 7 . LYS . 17291 1 8 . LYS . 17291 1 9 . LEU . 17291 1 10 . GLU . 17291 1 11 . ARG . 17291 1 12 . GLU . 17291 1 13 . LEU . 17291 1 14 . LYS . 17291 1 15 . LYS . 17291 1 16 . LEU . 17291 1 17 . SER . 17291 1 18 . PRO . 17291 1 19 . GLU . 17291 1 20 . GLU . 17291 1 21 . LEU . 17291 1 22 . ASN . 17291 1 23 . ARG . 17291 1 24 . TYR . 17291 1 25 . TYR . 17291 1 26 . ALA . 17291 1 27 . SER . 17291 1 28 . LEU . 17291 1 29 . ARG . 17291 1 30 . HIS . 17291 1 31 . TYR . 17291 1 32 . LEU . 17291 1 33 . ASN . 17291 1 34 . LEU . 17291 1 35 . VAL . 17291 1 36 . THR . 17291 1 37 . ARG . 17291 1 38 . GLN . 17291 1 39 . ARG . 17291 1 40 . TYR . 17291 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 . TYR 1 1 17291 1 . LEU 2 2 17291 1 . GLU 3 3 17291 1 . ARG 4 4 17291 1 . GLU 5 5 17291 1 . LEU 6 6 17291 1 . LYS 7 7 17291 1 . LYS 8 8 17291 1 . LEU 9 9 17291 1 . GLU 10 10 17291 1 . ARG 11 11 17291 1 . GLU 12 12 17291 1 . LEU 13 13 17291 1 . LYS 14 14 17291 1 . LYS 15 15 17291 1 . LEU 16 16 17291 1 . SER 17 17 17291 1 . PRO 18 18 17291 1 . GLU 19 19 17291 1 . GLU 20 20 17291 1 . LEU 21 21 17291 1 . ASN 22 22 17291 1 . ARG 23 23 17291 1 . TYR 24 24 17291 1 . TYR 25 25 17291 1 . ALA 26 26 17291 1 . SER 27 27 17291 1 . LEU 28 28 17291 1 . ARG 29 29 17291 1 . HIS 30 30 17291 1 . TYR 31 31 17291 1 . LEU 32 32 17291 1 . ASN 33 33 17291 1 . LEU 34 34 17291 1 . VAL 35 35 17291 1 . THR 36 36 17291 1 . ARG 37 37 17291 1 . GLN 38 38 17291 1 . ARG 39 39 17291 1 . TYR 40 40 17291 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 17291 _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 $PYY . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . 'from solid-phase peptide synthesis' . . 17291 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 17291 _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 $PYY . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17291 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17291 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 PYY 'natural abundance' . . 1 $PYY . . 1 . . mM . . . . 17291 1 2 DPC 'natural abundance' . . . . . . 300 . . mM . . . . 17291 1 3 MES 'natural abundance' . . . . . . 20 . . mM . . . . 17291 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17291 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17291 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 17291 _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 5.5 0.1 pH 17291 1 pressure 1 . atm 17291 1 temperature 310 0.1 K 17291 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17291 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P.GUNTERT ET AL.' . . 17291 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17291 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17291 _Software.ID 2 _Software.Name AMBER _Software.Version 6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17291 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17291 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17291 _Software.ID 3 _Software.Name XEASY _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels C, Xia TH, Billeter M, Guentert P, Wuethrich K' . . 17291 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17291 3 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 17291 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17291 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17291 _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 . 700 . . . 17291 1 2 spectrometer_2 Bruker Avance . 600 . . . 17291 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 17291 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17291 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17291 1 stop_ 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 17291 _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 4.63 internal direct 1.0 . . . . . . . . . 17291 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 17291 _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 NOESY . . . 17291 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 3 $XEASY . . 17291 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 TYR HA H 1 4.166 0.020 . 1 . . . . 1 TYR HA . 17291 1 2 . 1 1 1 1 TYR HB2 H 1 3.061 0.020 . 1 . . . . 1 TYR HB2 . 17291 1 3 . 1 1 1 1 TYR HB3 H 1 3.061 0.020 . 1 . . . . 1 TYR HB3 . 17291 1 4 . 1 1 1 1 TYR HD1 H 1 7.102 0.020 . 1 . . . . 1 TYR HD1 . 17291 1 5 . 1 1 1 1 TYR HD2 H 1 7.102 0.020 . 1 . . . . 1 TYR HD2 . 17291 1 6 . 1 1 1 1 TYR HE1 H 1 6.796 0.020 . 1 . . . . 1 TYR HE1 . 17291 1 7 . 1 1 1 1 TYR HE2 H 1 6.796 0.020 . 1 . . . . 1 TYR HE2 . 17291 1 8 . 1 1 2 2 LEU H H 1 8.299 0.020 . 1 . . . . 2 LEU H . 17291 1 9 . 1 1 2 2 LEU HA H 1 4.143 0.020 . 1 . . . . 2 LEU HA . 17291 1 10 . 1 1 2 2 LEU HB2 H 1 1.694 0.020 . 2 . . . . 2 LEU HB2 . 17291 1 11 . 1 1 2 2 LEU HB3 H 1 1.861 0.020 . 2 . . . . 2 LEU HB3 . 17291 1 12 . 1 1 2 2 LEU HG H 1 1.513 0.020 . 1 . . . . 2 LEU HG . 17291 1 13 . 1 1 2 2 LEU HD11 H 1 0.819 0.020 . 2 . . . . 2 LEU HD11 . 17291 1 14 . 1 1 2 2 LEU HD12 H 1 0.819 0.020 . 2 . . . . 2 LEU HD12 . 17291 1 15 . 1 1 2 2 LEU HD13 H 1 0.819 0.020 . 2 . . . . 2 LEU HD13 . 17291 1 16 . 1 1 2 2 LEU HD21 H 1 0.869 0.020 . 2 . . . . 2 LEU HD21 . 17291 1 17 . 1 1 2 2 LEU HD22 H 1 0.869 0.020 . 2 . . . . 2 LEU HD22 . 17291 1 18 . 1 1 2 2 LEU HD23 H 1 0.869 0.020 . 2 . . . . 2 LEU HD23 . 17291 1 19 . 1 1 3 3 GLU H H 1 9.166 0.020 . 1 . . . . 3 GLU H . 17291 1 20 . 1 1 3 3 GLU HA H 1 3.832 0.020 . 1 . . . . 3 GLU HA . 17291 1 21 . 1 1 3 3 GLU HB2 H 1 1.945 0.020 . 2 . . . . 3 GLU HB2 . 17291 1 22 . 1 1 3 3 GLU HB3 H 1 2.042 0.020 . 2 . . . . 3 GLU HB3 . 17291 1 23 . 1 1 3 3 GLU HG2 H 1 2.294 0.020 . 2 . . . . 3 GLU HG2 . 17291 1 24 . 1 1 3 3 GLU HG3 H 1 2.359 0.020 . 2 . . . . 3 GLU HG3 . 17291 1 25 . 1 1 4 4 ARG H H 1 8.300 0.020 . 1 . . . . 4 ARG H . 17291 1 26 . 1 1 4 4 ARG HA H 1 3.966 0.020 . 1 . . . . 4 ARG HA . 17291 1 27 . 1 1 4 4 ARG HB2 H 1 1.759 0.020 . 2 . . . . 4 ARG HB2 . 17291 1 28 . 1 1 4 4 ARG HB3 H 1 1.814 0.020 . 2 . . . . 4 ARG HB3 . 17291 1 29 . 1 1 4 4 ARG HG2 H 1 1.497 0.020 . 2 . . . . 4 ARG HG2 . 17291 1 30 . 1 1 4 4 ARG HG3 H 1 1.676 0.020 . 2 . . . . 4 ARG HG3 . 17291 1 31 . 1 1 4 4 ARG HD2 H 1 3.174 0.020 . 1 . . . . 4 ARG HD2 . 17291 1 32 . 1 1 4 4 ARG HD3 H 1 3.174 0.020 . 1 . . . . 4 ARG HD3 . 17291 1 33 . 1 1 5 5 GLU H H 1 8.298 0.020 . 1 . . . . 5 GLU H . 17291 1 34 . 1 1 5 5 GLU HA H 1 3.988 0.020 . 1 . . . . 5 GLU HA . 17291 1 35 . 1 1 5 5 GLU HB2 H 1 2.084 0.020 . 2 . . . . 5 GLU HB2 . 17291 1 36 . 1 1 5 5 GLU HB3 H 1 2.198 0.020 . 2 . . . . 5 GLU HB3 . 17291 1 37 . 1 1 5 5 GLU HG2 H 1 2.363 0.020 . 1 . . . . 5 GLU HG2 . 17291 1 38 . 1 1 5 5 GLU HG3 H 1 2.363 0.020 . 1 . . . . 5 GLU HG3 . 17291 1 39 . 1 1 6 6 LEU H H 1 8.511 0.020 . 1 . . . . 6 LEU H . 17291 1 40 . 1 1 6 6 LEU HA H 1 3.993 0.020 . 1 . . . . 6 LEU HA . 17291 1 41 . 1 1 6 6 LEU HB2 H 1 1.764 0.020 . 1 . . . . 6 LEU HB2 . 17291 1 42 . 1 1 6 6 LEU HB3 H 1 1.764 0.020 . 1 . . . . 6 LEU HB3 . 17291 1 43 . 1 1 6 6 LEU HG H 1 1.572 0.020 . 1 . . . . 6 LEU HG . 17291 1 44 . 1 1 6 6 LEU HD11 H 1 0.837 0.020 . 2 . . . . 6 LEU HD11 . 17291 1 45 . 1 1 6 6 LEU HD12 H 1 0.837 0.020 . 2 . . . . 6 LEU HD12 . 17291 1 46 . 1 1 6 6 LEU HD13 H 1 0.837 0.020 . 2 . . . . 6 LEU HD13 . 17291 1 47 . 1 1 6 6 LEU HD21 H 1 0.878 0.020 . 2 . . . . 6 LEU HD21 . 17291 1 48 . 1 1 6 6 LEU HD22 H 1 0.878 0.020 . 2 . . . . 6 LEU HD22 . 17291 1 49 . 1 1 6 6 LEU HD23 H 1 0.878 0.020 . 2 . . . . 6 LEU HD23 . 17291 1 50 . 1 1 7 7 LYS H H 1 7.795 0.020 . 1 . . . . 7 LYS H . 17291 1 51 . 1 1 7 7 LYS HA H 1 4.023 0.020 . 1 . . . . 7 LYS HA . 17291 1 52 . 1 1 7 7 LYS HB2 H 1 1.811 0.020 . 2 . . . . 7 LYS HB2 . 17291 1 53 . 1 1 7 7 LYS HB3 H 1 1.878 0.020 . 2 . . . . 7 LYS HB3 . 17291 1 54 . 1 1 7 7 LYS HG2 H 1 1.460 0.020 . 2 . . . . 7 LYS HG2 . 17291 1 55 . 1 1 7 7 LYS HG3 H 1 1.570 0.020 . 2 . . . . 7 LYS HG3 . 17291 1 56 . 1 1 7 7 LYS HD2 H 1 1.651 0.020 . 1 . . . . 7 LYS HD2 . 17291 1 57 . 1 1 7 7 LYS HD3 H 1 1.651 0.020 . 1 . . . . 7 LYS HD3 . 17291 1 58 . 1 1 7 7 LYS HE2 H 1 2.904 0.020 . 1 . . . . 7 LYS HE2 . 17291 1 59 . 1 1 7 7 LYS HE3 H 1 2.904 0.020 . 1 . . . . 7 LYS HE3 . 17291 1 60 . 1 1 8 8 LYS H H 1 7.518 0.020 . 1 . . . . 8 LYS H . 17291 1 61 . 1 1 8 8 LYS HA H 1 3.979 0.020 . 1 . . . . 8 LYS HA . 17291 1 62 . 1 1 8 8 LYS HB2 H 1 1.927 0.020 . 1 . . . . 8 LYS HB2 . 17291 1 63 . 1 1 8 8 LYS HB3 H 1 1.927 0.020 . 1 . . . . 8 LYS HB3 . 17291 1 64 . 1 1 8 8 LYS HG2 H 1 1.354 0.020 . 2 . . . . 8 LYS HG2 . 17291 1 65 . 1 1 8 8 LYS HG3 H 1 1.553 0.020 . 2 . . . . 8 LYS HG3 . 17291 1 66 . 1 1 8 8 LYS HD2 H 1 1.675 0.020 . 1 . . . . 8 LYS HD2 . 17291 1 67 . 1 1 8 8 LYS HD3 H 1 1.675 0.020 . 1 . . . . 8 LYS HD3 . 17291 1 68 . 1 1 8 8 LYS HE2 H 1 2.848 0.020 . 1 . . . . 8 LYS HE2 . 17291 1 69 . 1 1 8 8 LYS HE3 H 1 2.848 0.020 . 1 . . . . 8 LYS HE3 . 17291 1 70 . 1 1 9 9 LEU H H 1 8.007 0.020 . 1 . . . . 9 LEU H . 17291 1 71 . 1 1 9 9 LEU HA H 1 3.959 0.020 . 1 . . . . 9 LEU HA . 17291 1 72 . 1 1 9 9 LEU HB2 H 1 1.691 0.020 . 2 . . . . 9 LEU HB2 . 17291 1 73 . 1 1 9 9 LEU HB3 H 1 1.780 0.020 . 2 . . . . 9 LEU HB3 . 17291 1 74 . 1 1 9 9 LEU HD11 H 1 0.835 0.020 . 2 . . . . 9 LEU HD11 . 17291 1 75 . 1 1 9 9 LEU HD12 H 1 0.835 0.020 . 2 . . . . 9 LEU HD12 . 17291 1 76 . 1 1 9 9 LEU HD13 H 1 0.835 0.020 . 2 . . . . 9 LEU HD13 . 17291 1 77 . 1 1 9 9 LEU HD21 H 1 0.867 0.020 . 2 . . . . 9 LEU HD21 . 17291 1 78 . 1 1 9 9 LEU HD22 H 1 0.867 0.020 . 2 . . . . 9 LEU HD22 . 17291 1 79 . 1 1 9 9 LEU HD23 H 1 0.867 0.020 . 2 . . . . 9 LEU HD23 . 17291 1 80 . 1 1 10 10 GLU H H 1 8.419 0.020 . 1 . . . . 10 GLU H . 17291 1 81 . 1 1 10 10 GLU HA H 1 3.723 0.020 . 1 . . . . 10 GLU HA . 17291 1 82 . 1 1 10 10 GLU HB2 H 1 2.138 0.020 . 1 . . . . 10 GLU HB2 . 17291 1 83 . 1 1 10 10 GLU HB3 H 1 2.138 0.020 . 1 . . . . 10 GLU HB3 . 17291 1 84 . 1 1 10 10 GLU HG2 H 1 2.185 0.020 . 2 . . . . 10 GLU HG2 . 17291 1 85 . 1 1 10 10 GLU HG3 H 1 2.427 0.020 . 2 . . . . 10 GLU HG3 . 17291 1 86 . 1 1 11 11 ARG H H 1 7.688 0.020 . 1 . . . . 11 ARG H . 17291 1 87 . 1 1 11 11 ARG HA H 1 3.908 0.020 . 1 . . . . 11 ARG HA . 17291 1 88 . 1 1 11 11 ARG HB2 H 1 1.943 0.020 . 1 . . . . 11 ARG HB2 . 17291 1 89 . 1 1 11 11 ARG HB3 H 1 1.943 0.020 . 1 . . . . 11 ARG HB3 . 17291 1 90 . 1 1 11 11 ARG HG2 H 1 1.562 0.020 . 2 . . . . 11 ARG HG2 . 17291 1 91 . 1 1 11 11 ARG HG3 H 1 1.782 0.020 . 2 . . . . 11 ARG HG3 . 17291 1 92 . 1 1 11 11 ARG HD2 H 1 3.172 0.020 . 1 . . . . 11 ARG HD2 . 17291 1 93 . 1 1 11 11 ARG HD3 H 1 3.172 0.020 . 1 . . . . 11 ARG HD3 . 17291 1 94 . 1 1 11 11 ARG HE H 1 7.302 0.020 . 1 . . . . 11 ARG HE . 17291 1 95 . 1 1 12 12 GLU H H 1 7.769 0.020 . 1 . . . . 12 GLU H . 17291 1 96 . 1 1 12 12 GLU HA H 1 4.110 0.020 . 1 . . . . 12 GLU HA . 17291 1 97 . 1 1 12 12 GLU HB2 H 1 2.041 0.020 . 2 . . . . 12 GLU HB2 . 17291 1 98 . 1 1 12 12 GLU HB3 H 1 2.087 0.020 . 2 . . . . 12 GLU HB3 . 17291 1 99 . 1 1 12 12 GLU HG2 H 1 2.262 0.020 . 2 . . . . 12 GLU HG2 . 17291 1 100 . 1 1 12 12 GLU HG3 H 1 2.476 0.020 . 2 . . . . 12 GLU HG3 . 17291 1 101 . 1 1 13 13 LEU H H 1 8.269 0.020 . 1 . . . . 13 LEU H . 17291 1 102 . 1 1 13 13 LEU HA H 1 3.982 0.020 . 1 . . . . 13 LEU HA . 17291 1 103 . 1 1 13 13 LEU HB2 H 1 1.823 0.020 . 1 . . . . 13 LEU HB2 . 17291 1 104 . 1 1 13 13 LEU HB3 H 1 1.823 0.020 . 1 . . . . 13 LEU HB3 . 17291 1 105 . 1 1 13 13 LEU HG H 1 1.493 0.020 . 1 . . . . 13 LEU HG . 17291 1 106 . 1 1 13 13 LEU HD11 H 1 0.800 0.020 . 2 . . . . 13 LEU HD11 . 17291 1 107 . 1 1 13 13 LEU HD12 H 1 0.800 0.020 . 2 . . . . 13 LEU HD12 . 17291 1 108 . 1 1 13 13 LEU HD13 H 1 0.800 0.020 . 2 . . . . 13 LEU HD13 . 17291 1 109 . 1 1 13 13 LEU HD21 H 1 0.822 0.020 . 2 . . . . 13 LEU HD21 . 17291 1 110 . 1 1 13 13 LEU HD22 H 1 0.822 0.020 . 2 . . . . 13 LEU HD22 . 17291 1 111 . 1 1 13 13 LEU HD23 H 1 0.822 0.020 . 2 . . . . 13 LEU HD23 . 17291 1 112 . 1 1 14 14 LYS H H 1 7.540 0.020 . 1 . . . . 14 LYS H . 17291 1 113 . 1 1 14 14 LYS HA H 1 4.059 0.020 . 1 . . . . 14 LYS HA . 17291 1 114 . 1 1 14 14 LYS HB2 H 1 1.829 0.020 . 2 . . . . 14 LYS HB2 . 17291 1 115 . 1 1 14 14 LYS HB3 H 1 1.917 0.020 . 2 . . . . 14 LYS HB3 . 17291 1 116 . 1 1 14 14 LYS HG2 H 1 1.479 0.020 . 1 . . . . 14 LYS HG2 . 17291 1 117 . 1 1 14 14 LYS HG3 H 1 1.479 0.020 . 1 . . . . 14 LYS HG3 . 17291 1 118 . 1 1 14 14 LYS HD2 H 1 1.644 0.020 . 1 . . . . 14 LYS HD2 . 17291 1 119 . 1 1 14 14 LYS HD3 H 1 1.644 0.020 . 1 . . . . 14 LYS HD3 . 17291 1 120 . 1 1 15 15 LYS H H 1 7.336 0.020 . 1 . . . . 15 LYS H . 17291 1 121 . 1 1 15 15 LYS HA H 1 4.193 0.020 . 1 . . . . 15 LYS HA . 17291 1 122 . 1 1 15 15 LYS HB2 H 1 1.918 0.020 . 1 . . . . 15 LYS HB2 . 17291 1 123 . 1 1 15 15 LYS HB3 H 1 1.918 0.020 . 1 . . . . 15 LYS HB3 . 17291 1 124 . 1 1 15 15 LYS HG2 H 1 1.422 0.020 . 1 . . . . 15 LYS HG2 . 17291 1 125 . 1 1 15 15 LYS HG3 H 1 1.422 0.020 . 1 . . . . 15 LYS HG3 . 17291 1 126 . 1 1 15 15 LYS HD2 H 1 1.608 0.020 . 2 . . . . 15 LYS HD2 . 17291 1 127 . 1 1 15 15 LYS HD3 H 1 1.676 0.020 . 2 . . . . 15 LYS HD3 . 17291 1 128 . 1 1 16 16 LEU H H 1 7.281 0.020 . 1 . . . . 16 LEU H . 17291 1 129 . 1 1 16 16 LEU HA H 1 4.390 0.020 . 1 . . . . 16 LEU HA . 17291 1 130 . 1 1 16 16 LEU HB2 H 1 1.910 0.020 . 1 . . . . 16 LEU HB2 . 17291 1 131 . 1 1 16 16 LEU HB3 H 1 1.910 0.020 . 1 . . . . 16 LEU HB3 . 17291 1 132 . 1 1 16 16 LEU HG H 1 1.428 0.020 . 1 . . . . 16 LEU HG . 17291 1 133 . 1 1 16 16 LEU HD11 H 1 0.892 0.020 . 2 . . . . 16 LEU HD11 . 17291 1 134 . 1 1 16 16 LEU HD12 H 1 0.892 0.020 . 2 . . . . 16 LEU HD12 . 17291 1 135 . 1 1 16 16 LEU HD13 H 1 0.892 0.020 . 2 . . . . 16 LEU HD13 . 17291 1 136 . 1 1 16 16 LEU HD21 H 1 0.931 0.020 . 2 . . . . 16 LEU HD21 . 17291 1 137 . 1 1 16 16 LEU HD22 H 1 0.931 0.020 . 2 . . . . 16 LEU HD22 . 17291 1 138 . 1 1 16 16 LEU HD23 H 1 0.931 0.020 . 2 . . . . 16 LEU HD23 . 17291 1 139 . 1 1 17 17 SER H H 1 8.716 0.020 . 1 . . . . 17 SER H . 17291 1 140 . 1 1 17 17 SER HA H 1 4.739 0.020 . 1 . . . . 17 SER HA . 17291 1 141 . 1 1 17 17 SER HB2 H 1 3.993 0.020 . 2 . . . . 17 SER HB2 . 17291 1 142 . 1 1 17 17 SER HB3 H 1 4.333 0.020 . 2 . . . . 17 SER HB3 . 17291 1 143 . 1 1 18 18 PRO HA H 1 4.161 0.020 . 1 . . . . 18 PRO HA . 17291 1 144 . 1 1 18 18 PRO HB2 H 1 1.928 0.020 . 2 . . . . 18 PRO HB2 . 17291 1 145 . 1 1 18 18 PRO HB3 H 1 2.359 0.020 . 2 . . . . 18 PRO HB3 . 17291 1 146 . 1 1 18 18 PRO HG2 H 1 1.998 0.020 . 2 . . . . 18 PRO HG2 . 17291 1 147 . 1 1 18 18 PRO HG3 H 1 2.206 0.020 . 2 . . . . 18 PRO HG3 . 17291 1 148 . 1 1 18 18 PRO HD2 H 1 3.914 0.020 . 1 . . . . 18 PRO HD2 . 17291 1 149 . 1 1 18 18 PRO HD3 H 1 3.914 0.020 . 1 . . . . 18 PRO HD3 . 17291 1 150 . 1 1 19 19 GLU H H 1 8.447 0.020 . 1 . . . . 19 GLU H . 17291 1 151 . 1 1 19 19 GLU HA H 1 4.026 0.020 . 1 . . . . 19 GLU HA . 17291 1 152 . 1 1 19 19 GLU HB2 H 1 1.914 0.020 . 2 . . . . 19 GLU HB2 . 17291 1 153 . 1 1 19 19 GLU HB3 H 1 2.025 0.020 . 2 . . . . 19 GLU HB3 . 17291 1 154 . 1 1 19 19 GLU HG2 H 1 2.257 0.020 . 2 . . . . 19 GLU HG2 . 17291 1 155 . 1 1 19 19 GLU HG3 H 1 2.334 0.020 . 2 . . . . 19 GLU HG3 . 17291 1 156 . 1 1 20 20 GLU H H 1 7.708 0.020 . 1 . . . . 20 GLU H . 17291 1 157 . 1 1 20 20 GLU HA H 1 3.888 0.020 . 1 . . . . 20 GLU HA . 17291 1 158 . 1 1 20 20 GLU HB2 H 1 2.266 0.020 . 1 . . . . 20 GLU HB2 . 17291 1 159 . 1 1 20 20 GLU HB3 H 1 2.266 0.020 . 1 . . . . 20 GLU HB3 . 17291 1 160 . 1 1 20 20 GLU HG2 H 1 1.910 0.020 . 1 . . . . 20 GLU HG2 . 17291 1 161 . 1 1 20 20 GLU HG3 H 1 1.910 0.020 . 1 . . . . 20 GLU HG3 . 17291 1 162 . 1 1 21 21 LEU H H 1 8.224 0.020 . 1 . . . . 21 LEU H . 17291 1 163 . 1 1 21 21 LEU HA H 1 3.958 0.020 . 1 . . . . 21 LEU HA . 17291 1 164 . 1 1 21 21 LEU HB2 H 1 1.627 0.020 . 2 . . . . 21 LEU HB2 . 17291 1 165 . 1 1 21 21 LEU HB3 H 1 1.740 0.020 . 2 . . . . 21 LEU HB3 . 17291 1 166 . 1 1 21 21 LEU HG H 1 1.531 0.020 . 1 . . . . 21 LEU HG . 17291 1 167 . 1 1 21 21 LEU HD11 H 1 0.862 0.020 . 2 . . . . 21 LEU HD11 . 17291 1 168 . 1 1 21 21 LEU HD12 H 1 0.862 0.020 . 2 . . . . 21 LEU HD12 . 17291 1 169 . 1 1 21 21 LEU HD13 H 1 0.862 0.020 . 2 . . . . 21 LEU HD13 . 17291 1 170 . 1 1 21 21 LEU HD21 H 1 0.887 0.020 . 2 . . . . 21 LEU HD21 . 17291 1 171 . 1 1 21 21 LEU HD22 H 1 0.887 0.020 . 2 . . . . 21 LEU HD22 . 17291 1 172 . 1 1 21 21 LEU HD23 H 1 0.887 0.020 . 2 . . . . 21 LEU HD23 . 17291 1 173 . 1 1 22 22 ASN H H 1 8.208 0.020 . 1 . . . . 22 ASN H . 17291 1 174 . 1 1 22 22 ASN HA H 1 4.437 0.020 . 1 . . . . 22 ASN HA . 17291 1 175 . 1 1 22 22 ASN HB2 H 1 2.756 0.020 . 2 . . . . 22 ASN HB2 . 17291 1 176 . 1 1 22 22 ASN HB3 H 1 2.841 0.020 . 2 . . . . 22 ASN HB3 . 17291 1 177 . 1 1 22 22 ASN HD21 H 1 6.764 0.020 . 2 . . . . 22 ASN HD21 . 17291 1 178 . 1 1 22 22 ASN HD22 H 1 7.475 0.020 . 2 . . . . 22 ASN HD22 . 17291 1 179 . 1 1 23 23 ARG H H 1 7.748 0.020 . 1 . . . . 23 ARG H . 17291 1 180 . 1 1 23 23 ARG HA H 1 4.099 0.020 . 1 . . . . 23 ARG HA . 17291 1 181 . 1 1 23 23 ARG HB2 H 1 1.800 0.020 . 2 . . . . 23 ARG HB2 . 17291 1 182 . 1 1 23 23 ARG HB3 H 1 1.855 0.020 . 2 . . . . 23 ARG HB3 . 17291 1 183 . 1 1 23 23 ARG HG2 H 1 1.431 0.020 . 2 . . . . 23 ARG HG2 . 17291 1 184 . 1 1 23 23 ARG HG3 H 1 1.658 0.020 . 2 . . . . 23 ARG HG3 . 17291 1 185 . 1 1 23 23 ARG HD2 H 1 3.081 0.020 . 1 . . . . 23 ARG HD2 . 17291 1 186 . 1 1 23 23 ARG HD3 H 1 3.081 0.020 . 1 . . . . 23 ARG HD3 . 17291 1 187 . 1 1 23 23 ARG HE H 1 7.399 0.020 . 1 . . . . 23 ARG HE . 17291 1 188 . 1 1 24 24 TYR H H 1 8.290 0.020 . 1 . . . . 24 TYR H . 17291 1 189 . 1 1 24 24 TYR HA H 1 4.429 0.020 . 1 . . . . 24 TYR HA . 17291 1 190 . 1 1 24 24 TYR HB2 H 1 2.998 0.020 . 2 . . . . 24 TYR HB2 . 17291 1 191 . 1 1 24 24 TYR HB3 H 1 3.075 0.020 . 2 . . . . 24 TYR HB3 . 17291 1 192 . 1 1 24 24 TYR HD1 H 1 6.990 0.020 . 1 . . . . 24 TYR HD1 . 17291 1 193 . 1 1 24 24 TYR HD2 H 1 6.990 0.020 . 1 . . . . 24 TYR HD2 . 17291 1 194 . 1 1 24 24 TYR HE1 H 1 6.744 0.020 . 1 . . . . 24 TYR HE1 . 17291 1 195 . 1 1 24 24 TYR HE2 H 1 6.744 0.020 . 1 . . . . 24 TYR HE2 . 17291 1 196 . 1 1 25 25 TYR H H 1 8.684 0.020 . 1 . . . . 25 TYR H . 17291 1 197 . 1 1 25 25 TYR HA H 1 4.261 0.020 . 1 . . . . 25 TYR HA . 17291 1 198 . 1 1 25 25 TYR HB2 H 1 3.165 0.020 . 2 . . . . 25 TYR HB2 . 17291 1 199 . 1 1 25 25 TYR HB3 H 1 3.207 0.020 . 2 . . . . 25 TYR HB3 . 17291 1 200 . 1 1 25 25 TYR HD1 H 1 7.047 0.020 . 1 . . . . 25 TYR HD1 . 17291 1 201 . 1 1 25 25 TYR HD2 H 1 7.047 0.020 . 1 . . . . 25 TYR HD2 . 17291 1 202 . 1 1 25 25 TYR HE1 H 1 6.717 0.020 . 1 . . . . 25 TYR HE1 . 17291 1 203 . 1 1 25 25 TYR HE2 H 1 6.717 0.020 . 1 . . . . 25 TYR HE2 . 17291 1 204 . 1 1 26 26 ALA H H 1 8.214 0.020 . 1 . . . . 26 ALA H . 17291 1 205 . 1 1 26 26 ALA HA H 1 3.893 0.020 . 1 . . . . 26 ALA HA . 17291 1 206 . 1 1 26 26 ALA HB1 H 1 1.499 0.020 . 1 . . . . 26 ALA HB1 . 17291 1 207 . 1 1 26 26 ALA HB2 H 1 1.499 0.020 . 1 . . . . 26 ALA HB2 . 17291 1 208 . 1 1 26 26 ALA HB3 H 1 1.499 0.020 . 1 . . . . 26 ALA HB3 . 17291 1 209 . 1 1 27 27 SER H H 1 8.074 0.020 . 1 . . . . 27 SER H . 17291 1 210 . 1 1 27 27 SER HA H 1 4.252 0.020 . 1 . . . . 27 SER HA . 17291 1 211 . 1 1 27 27 SER HB2 H 1 3.957 0.020 . 2 . . . . 27 SER HB2 . 17291 1 212 . 1 1 27 27 SER HB3 H 1 4.128 0.020 . 2 . . . . 27 SER HB3 . 17291 1 213 . 1 1 28 28 LEU H H 1 8.356 0.020 . 1 . . . . 28 LEU H . 17291 1 214 . 1 1 28 28 LEU HA H 1 4.117 0.020 . 1 . . . . 28 LEU HA . 17291 1 215 . 1 1 28 28 LEU HB2 H 1 1.744 0.020 . 2 . . . . 28 LEU HB2 . 17291 1 216 . 1 1 28 28 LEU HB3 H 1 1.865 0.020 . 2 . . . . 28 LEU HB3 . 17291 1 217 . 1 1 28 28 LEU HG H 1 1.805 0.020 . 1 . . . . 28 LEU HG . 17291 1 218 . 1 1 28 28 LEU HD11 H 1 0.930 0.020 . 1 . . . . 28 LEU HD1 . 17291 1 219 . 1 1 28 28 LEU HD12 H 1 0.930 0.020 . 1 . . . . 28 LEU HD1 . 17291 1 220 . 1 1 28 28 LEU HD13 H 1 0.930 0.020 . 1 . . . . 28 LEU HD1 . 17291 1 221 . 1 1 28 28 LEU HD21 H 1 0.930 0.020 . 1 . . . . 28 LEU HD2 . 17291 1 222 . 1 1 28 28 LEU HD22 H 1 0.930 0.020 . 1 . . . . 28 LEU HD2 . 17291 1 223 . 1 1 28 28 LEU HD23 H 1 0.930 0.020 . 1 . . . . 28 LEU HD2 . 17291 1 224 . 1 1 29 29 ARG H H 1 8.374 0.020 . 1 . . . . 29 ARG H . 17291 1 225 . 1 1 29 29 ARG HA H 1 3.734 0.020 . 1 . . . . 29 ARG HA . 17291 1 226 . 1 1 29 29 ARG HB2 H 1 1.649 0.020 . 2 . . . . 29 ARG HB2 . 17291 1 227 . 1 1 29 29 ARG HB3 H 1 1.787 0.020 . 2 . . . . 29 ARG HB3 . 17291 1 228 . 1 1 29 29 ARG HG2 H 1 1.357 0.020 . 2 . . . . 29 ARG HG2 . 17291 1 229 . 1 1 29 29 ARG HG3 H 1 1.505 0.020 . 2 . . . . 29 ARG HG3 . 17291 1 230 . 1 1 29 29 ARG HD2 H 1 2.987 0.020 . 1 . . . . 29 ARG HD2 . 17291 1 231 . 1 1 29 29 ARG HD3 H 1 2.987 0.020 . 1 . . . . 29 ARG HD3 . 17291 1 232 . 1 1 29 29 ARG HE H 1 7.298 0.020 . 1 . . . . 29 ARG HE . 17291 1 233 . 1 1 30 30 HIS H H 1 7.902 0.020 . 1 . . . . 30 HIS H . 17291 1 234 . 1 1 30 30 HIS HA H 1 4.319 0.020 . 1 . . . . 30 HIS HA . 17291 1 235 . 1 1 30 30 HIS HB2 H 1 3.207 0.020 . 2 . . . . 30 HIS HB2 . 17291 1 236 . 1 1 30 30 HIS HB3 H 1 3.357 0.020 . 2 . . . . 30 HIS HB3 . 17291 1 237 . 1 1 30 30 HIS HD2 H 1 6.319 0.020 . 1 . . . . 30 HIS HD2 . 17291 1 238 . 1 1 30 30 HIS HE1 H 1 8.405 0.020 . 1 . . . . 30 HIS HE1 . 17291 1 239 . 1 1 31 31 TYR H H 1 8.149 0.020 . 1 . . . . 31 TYR H . 17291 1 240 . 1 1 31 31 TYR HA H 1 4.110 0.020 . 1 . . . . 31 TYR HA . 17291 1 241 . 1 1 31 31 TYR HB2 H 1 2.953 0.020 . 2 . . . . 31 TYR HB2 . 17291 1 242 . 1 1 31 31 TYR HB3 H 1 3.005 0.020 . 2 . . . . 31 TYR HB3 . 17291 1 243 . 1 1 31 31 TYR HD1 H 1 7.059 0.020 . 1 . . . . 31 TYR HD1 . 17291 1 244 . 1 1 31 31 TYR HD2 H 1 7.059 0.020 . 1 . . . . 31 TYR HD2 . 17291 1 245 . 1 1 31 31 TYR HE1 H 1 6.812 0.020 . 1 . . . . 31 TYR HE1 . 17291 1 246 . 1 1 31 31 TYR HE2 H 1 6.812 0.020 . 1 . . . . 31 TYR HE2 . 17291 1 247 . 1 1 32 32 LEU H H 1 8.524 0.020 . 1 . . . . 32 LEU H . 17291 1 248 . 1 1 32 32 LEU HA H 1 4.032 0.020 . 1 . . . . 32 LEU HA . 17291 1 249 . 1 1 32 32 LEU HB2 H 1 1.777 0.020 . 1 . . . . 32 LEU HB2 . 17291 1 250 . 1 1 32 32 LEU HB3 H 1 1.777 0.020 . 1 . . . . 32 LEU HB3 . 17291 1 251 . 1 1 32 32 LEU HG H 1 1.583 0.020 . 1 . . . . 32 LEU HG . 17291 1 252 . 1 1 32 32 LEU HD11 H 1 0.836 0.020 . 1 . . . . 32 LEU HD1 . 17291 1 253 . 1 1 32 32 LEU HD12 H 1 0.836 0.020 . 1 . . . . 32 LEU HD1 . 17291 1 254 . 1 1 32 32 LEU HD13 H 1 0.836 0.020 . 1 . . . . 32 LEU HD1 . 17291 1 255 . 1 1 32 32 LEU HD21 H 1 0.836 0.020 . 1 . . . . 32 LEU HD2 . 17291 1 256 . 1 1 32 32 LEU HD22 H 1 0.836 0.020 . 1 . . . . 32 LEU HD2 . 17291 1 257 . 1 1 32 32 LEU HD23 H 1 0.836 0.020 . 1 . . . . 32 LEU HD2 . 17291 1 258 . 1 1 33 33 ASN H H 1 8.003 0.020 . 1 . . . . 33 ASN H . 17291 1 259 . 1 1 33 33 ASN HA H 1 4.375 0.020 . 1 . . . . 33 ASN HA . 17291 1 260 . 1 1 33 33 ASN HB2 H 1 2.753 0.020 . 2 . . . . 33 ASN HB2 . 17291 1 261 . 1 1 33 33 ASN HB3 H 1 2.869 0.020 . 2 . . . . 33 ASN HB3 . 17291 1 262 . 1 1 33 33 ASN HD21 H 1 6.875 0.020 . 2 . . . . 33 ASN HD21 . 17291 1 263 . 1 1 33 33 ASN HD22 H 1 7.519 0.020 . 2 . . . . 33 ASN HD22 . 17291 1 264 . 1 1 34 34 LEU H H 1 7.596 0.020 . 1 . . . . 34 LEU H . 17291 1 265 . 1 1 34 34 LEU HA H 1 4.020 0.020 . 1 . . . . 34 LEU HA . 17291 1 266 . 1 1 34 34 LEU HB2 H 1 1.821 0.020 . 1 . . . . 34 LEU HB2 . 17291 1 267 . 1 1 34 34 LEU HB3 H 1 1.821 0.020 . 1 . . . . 34 LEU HB3 . 17291 1 268 . 1 1 34 34 LEU HG H 1 1.558 0.020 . 1 . . . . 34 LEU HG . 17291 1 269 . 1 1 34 34 LEU HD11 H 1 0.788 0.020 . 1 . . . . 34 LEU HD1 . 17291 1 270 . 1 1 34 34 LEU HD12 H 1 0.788 0.020 . 1 . . . . 34 LEU HD1 . 17291 1 271 . 1 1 34 34 LEU HD13 H 1 0.788 0.020 . 1 . . . . 34 LEU HD1 . 17291 1 272 . 1 1 34 34 LEU HD21 H 1 0.788 0.020 . 1 . . . . 34 LEU HD2 . 17291 1 273 . 1 1 34 34 LEU HD22 H 1 0.788 0.020 . 1 . . . . 34 LEU HD2 . 17291 1 274 . 1 1 34 34 LEU HD23 H 1 0.788 0.020 . 1 . . . . 34 LEU HD2 . 17291 1 275 . 1 1 35 35 VAL H H 1 7.852 0.020 . 1 . . . . 35 VAL H . 17291 1 276 . 1 1 35 35 VAL HA H 1 3.892 0.020 . 1 . . . . 35 VAL HA . 17291 1 277 . 1 1 35 35 VAL HB H 1 2.217 0.020 . 1 . . . . 35 VAL HB . 17291 1 278 . 1 1 35 35 VAL HG11 H 1 0.928 0.020 . 2 . . . . 35 VAL HG11 . 17291 1 279 . 1 1 35 35 VAL HG12 H 1 0.928 0.020 . 2 . . . . 35 VAL HG12 . 17291 1 280 . 1 1 35 35 VAL HG13 H 1 0.928 0.020 . 2 . . . . 35 VAL HG13 . 17291 1 281 . 1 1 35 35 VAL HG21 H 1 1.016 0.020 . 2 . . . . 35 VAL HG21 . 17291 1 282 . 1 1 35 35 VAL HG22 H 1 1.016 0.020 . 2 . . . . 35 VAL HG22 . 17291 1 283 . 1 1 35 35 VAL HG23 H 1 1.016 0.020 . 2 . . . . 35 VAL HG23 . 17291 1 284 . 1 1 36 36 THR H H 1 7.771 0.020 . 1 . . . . 36 THR H . 17291 1 285 . 1 1 36 36 THR HA H 1 4.212 0.020 . 1 . . . . 36 THR HA . 17291 1 286 . 1 1 36 36 THR HB H 1 4.357 0.020 . 1 . . . . 36 THR HB . 17291 1 287 . 1 1 36 36 THR HG21 H 1 1.255 0.020 . 1 . . . . 36 THR HG21 . 17291 1 288 . 1 1 36 36 THR HG22 H 1 1.255 0.020 . 1 . . . . 36 THR HG22 . 17291 1 289 . 1 1 36 36 THR HG23 H 1 1.255 0.020 . 1 . . . . 36 THR HG23 . 17291 1 290 . 1 1 37 37 ARG H H 1 7.946 0.020 . 1 . . . . 37 ARG H . 17291 1 291 . 1 1 37 37 ARG HA H 1 4.120 0.020 . 1 . . . . 37 ARG HA . 17291 1 292 . 1 1 37 37 ARG HB2 H 1 1.872 0.020 . 1 . . . . 37 ARG HB2 . 17291 1 293 . 1 1 37 37 ARG HB3 H 1 1.872 0.020 . 1 . . . . 37 ARG HB3 . 17291 1 294 . 1 1 37 37 ARG HG2 H 1 1.662 0.020 . 1 . . . . 37 ARG HG2 . 17291 1 295 . 1 1 37 37 ARG HG3 H 1 1.662 0.020 . 1 . . . . 37 ARG HG3 . 17291 1 296 . 1 1 37 37 ARG HD2 H 1 3.130 0.020 . 1 . . . . 37 ARG HD2 . 17291 1 297 . 1 1 37 37 ARG HD3 H 1 3.130 0.020 . 1 . . . . 37 ARG HD3 . 17291 1 298 . 1 1 37 37 ARG HE H 1 7.260 0.020 . 1 . . . . 37 ARG HE . 17291 1 299 . 1 1 38 38 GLN H H 1 8.005 0.020 . 1 . . . . 38 GLN H . 17291 1 300 . 1 1 38 38 GLN HA H 1 4.078 0.020 . 1 . . . . 38 GLN HA . 17291 1 301 . 1 1 38 38 GLN HB2 H 1 2.048 0.020 . 1 . . . . 38 GLN HB2 . 17291 1 302 . 1 1 38 38 GLN HB3 H 1 2.048 0.020 . 1 . . . . 38 GLN HB3 . 17291 1 303 . 1 1 38 38 GLN HG2 H 1 2.302 0.020 . 1 . . . . 38 GLN HG2 . 17291 1 304 . 1 1 38 38 GLN HG3 H 1 2.302 0.020 . 1 . . . . 38 GLN HG3 . 17291 1 305 . 1 1 38 38 GLN HE21 H 1 6.753 0.020 . 2 . . . . 38 GLN HE21 . 17291 1 306 . 1 1 38 38 GLN HE22 H 1 7.408 0.020 . 2 . . . . 38 GLN HE22 . 17291 1 307 . 1 1 39 39 ARG H H 1 7.855 0.020 . 1 . . . . 39 ARG H . 17291 1 308 . 1 1 39 39 ARG HA H 1 4.107 0.020 . 1 . . . . 39 ARG HA . 17291 1 309 . 1 1 39 39 ARG HB2 H 1 1.593 0.020 . 1 . . . . 39 ARG HB2 . 17291 1 310 . 1 1 39 39 ARG HB3 H 1 1.593 0.020 . 1 . . . . 39 ARG HB3 . 17291 1 311 . 1 1 39 39 ARG HG2 H 1 1.324 0.020 . 2 . . . . 39 ARG HG2 . 17291 1 312 . 1 1 39 39 ARG HG3 H 1 1.409 0.020 . 2 . . . . 39 ARG HG3 . 17291 1 313 . 1 1 39 39 ARG HD2 H 1 3.026 0.020 . 1 . . . . 39 ARG HD2 . 17291 1 314 . 1 1 39 39 ARG HD3 H 1 3.026 0.020 . 1 . . . . 39 ARG HD3 . 17291 1 315 . 1 1 39 39 ARG HE H 1 7.324 0.020 . 1 . . . . 39 ARG HE . 17291 1 316 . 1 1 40 40 TYR H H 1 7.919 0.020 . 1 . . . . 40 TYR H . 17291 1 317 . 1 1 40 40 TYR HA H 1 4.489 0.020 . 1 . . . . 40 TYR HA . 17291 1 318 . 1 1 40 40 TYR HB2 H 1 2.776 0.020 . 2 . . . . 40 TYR HB2 . 17291 1 319 . 1 1 40 40 TYR HB3 H 1 3.081 0.020 . 2 . . . . 40 TYR HB3 . 17291 1 320 . 1 1 40 40 TYR HD1 H 1 7.073 0.020 . 1 . . . . 40 TYR HD1 . 17291 1 321 . 1 1 40 40 TYR HD2 H 1 7.073 0.020 . 1 . . . . 40 TYR HD2 . 17291 1 322 . 1 1 40 40 TYR HE1 H 1 6.745 0.020 . 1 . . . . 40 TYR HE1 . 17291 1 323 . 1 1 40 40 TYR HE2 H 1 6.745 0.020 . 1 . . . . 40 TYR HE2 . 17291 1 stop_ save_