data_51672 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51672 _Entry.Title ; GRASP peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-10-25 _Entry.Accession_date 2022-10-25 _Entry.Last_release_date 2022-10-25 _Entry.Original_release_date 2022-10-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'small peptide antagonists to GFRAL' _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.ORCID _Entry_author.Entry_ID 1 Tito Borner . . . . 51672 2 Ian Tinsley . C. . . 51672 3 Brandon Milliken . T. . . 51672 4 Nicholas Najjar . R. . . 51672 5 Deborah Kerwood . J. . . 51672 6 Bart 'De Jonghe' . C. . . 51672 7 Robert Doyle . P. . . 51672 8 Matthew Hayes . R. . . 51672 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry, Syracuse University' . 51672 2 . 'University of Pennsylvania, Department of Biobehavioral Health Sciences,' . 51672 3 . 'University of Pennsylvania, Department of Psychiatry' . 51672 4 . 'State University of New York, Upstate Medical University' . 51672 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51672 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 75 51672 '1H chemical shifts' 175 51672 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 2 . . 2024-03-08 2022-10-25 update BMRB 'update entry citation' 51672 1 . . 2023-07-03 2022-10-25 original author 'original release' 51672 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51672 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37506293 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Creation of a Peptide Antagonist of the GFRAL-RET Receptor Complex for the Treatment of GDF15-Induced Malaise ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 66 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _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 11237 _Citation.Page_last 11249 _Citation.Year 2023 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Tito Borner T. . . . 51672 1 2 Ian Tinsley I. C. . . 51672 1 3 Brandon Milliken B. T. . . 51672 1 4 Sarah Doebley S. A. . . 51672 1 5 Nicholas Najjar N. R. . . 51672 1 6 Deborah Kerwood D. J. . . 51672 1 7 Bart 'De Jonghe' B. C. . . 51672 1 8 Matthew Hayes M. R. . . 51672 1 9 Robert Doyle R. P. . . 51672 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CINV 51672 1 GDF15 51672 1 GFRAL 51672 1 GRASP 51672 1 nausea 51672 1 'peptide antagonists' 51672 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51672 _Assembly.ID 1 _Assembly.Name GRASP _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 PeptideGRASP 1 $entity_1 . . yes native no no . . . 51672 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51672 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TKEELIHAHADPMVLIQKTD TGVSLQTYD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3280 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . THR . 51672 1 2 . LYS . 51672 1 3 . GLU . 51672 1 4 . GLU . 51672 1 5 . LEU . 51672 1 6 . ILE . 51672 1 7 . HIS . 51672 1 8 . ALA . 51672 1 9 . HIS . 51672 1 10 . ALA . 51672 1 11 . ASP . 51672 1 12 . PRO . 51672 1 13 . MET . 51672 1 14 . VAL . 51672 1 15 . LEU . 51672 1 16 . ILE . 51672 1 17 . GLN . 51672 1 18 . LYS . 51672 1 19 . THR . 51672 1 20 . ASP . 51672 1 21 . THR . 51672 1 22 . GLY . 51672 1 23 . VAL . 51672 1 24 . SER . 51672 1 25 . LEU . 51672 1 26 . GLN . 51672 1 27 . THR . 51672 1 28 . TYR . 51672 1 29 . ASP . 51672 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . THR 1 1 51672 1 . LYS 2 2 51672 1 . GLU 3 3 51672 1 . GLU 4 4 51672 1 . LEU 5 5 51672 1 . ILE 6 6 51672 1 . HIS 7 7 51672 1 . ALA 8 8 51672 1 . HIS 9 9 51672 1 . ALA 10 10 51672 1 . ASP 11 11 51672 1 . PRO 12 12 51672 1 . MET 13 13 51672 1 . VAL 14 14 51672 1 . LEU 15 15 51672 1 . ILE 16 16 51672 1 . GLN 17 17 51672 1 . LYS 18 18 51672 1 . THR 19 19 51672 1 . ASP 20 20 51672 1 . THR 21 21 51672 1 . GLY 22 22 51672 1 . VAL 23 23 51672 1 . SER 24 24 51672 1 . LEU 25 25 51672 1 . GLN 26 26 51672 1 . THR 27 27 51672 1 . TYR 28 28 51672 1 . ASP 29 29 51672 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51672 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 51672 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51672 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 51672 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51672 _Sample.ID 1 _Sample.Name 'GRASP peptide' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'GRASP peptide' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51672 1 2 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 51672 1 3 'phosphate-buffered saline' 'natural abundance' . . . . . . 50 . . mM . . . . 51672 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 51672 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Room temperature, pH 6.8' _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 6.8 . pH 51672 1 pressure 1 . atm 51672 1 temperature 298 . K 51672 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51672 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version 18 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'restraint molecular dynamic calculations' . 51672 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51672 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'collection and analysis of data' . 51672 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51672 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51672 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51672 1 2 '1D 13C' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51672 1 3 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51672 1 4 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51672 1 5 '2D DQF-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51672 1 6 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51672 1 7 '2D 1H-13C HSQC-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51672 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51672 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chem_shift_grasp _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0 internal direct 1 . . . . . 51672 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51672 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51672 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name grasppeptide_chemshift _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 $chem_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 4 '2D 1H-1H TOCSY' . . . 51672 1 5 '2D DQF-COSY' . . . 51672 1 6 '2D 1H-1H NOESY' . . . 51672 1 7 '2D 1H-13C HSQC-TOCSY' . . . 51672 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 2 $software_2 . . 51672 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 THR HA H 1 3.91 0.02 . 1 . . . . . 1 THR HA . 51672 1 2 . 1 . 1 1 1 THR HB H 1 4.17 0.02 . 1 . . . . . 1 THR HB . 51672 1 3 . 1 . 1 1 1 THR HG21 H 1 1.31 0.02 . 1 . . . . . 1 THR HG21 . 51672 1 4 . 1 . 1 1 1 THR HG22 H 1 1.31 0.02 . 1 . . . . . 1 THR HG22 . 51672 1 5 . 1 . 1 1 1 THR HG23 H 1 1.31 0.02 . 1 . . . . . 1 THR HG23 . 51672 1 6 . 1 . 1 1 1 THR CA C 13 61.9 0.2 . 1 . . . . . 1 THR CA . 51672 1 7 . 1 . 1 1 1 THR CB C 13 69.1 0.2 . 1 . . . . . 1 THR CB . 51672 1 8 . 1 . 1 1 1 THR CG2 C 13 21.4 0.2 . 1 . . . . . 1 THR CG2 . 51672 1 9 . 1 . 1 2 2 LYS H H 1 8.80 0.02 . 1 . . . . . 2 LYS H . 51672 1 10 . 1 . 1 2 2 LYS HA H 1 4.32 0.02 . 1 . . . . . 2 LYS HA . 51672 1 11 . 1 . 1 2 2 LYS HB2 H 1 1.85 0.02 . 2 . . . . . 2 LYS HB2 . 51672 1 12 . 1 . 1 2 2 LYS HB3 H 1 1.77 0.02 . 2 . . . . . 2 LYS HB3 . 51672 1 13 . 1 . 1 2 2 LYS HG2 H 1 1.43 0.02 . 2 . . . . . 2 LYS HG2 . 51672 1 14 . 1 . 1 2 2 LYS HG3 H 1 1.43 0.02 . 2 . . . . . 2 LYS HG3 . 51672 1 15 . 1 . 1 2 2 LYS HD2 H 1 1.63 0.02 . 2 . . . . . 2 LYS HD2 . 51672 1 16 . 1 . 1 2 2 LYS HD3 H 1 1.63 0.02 . 2 . . . . . 2 LYS HD3 . 51672 1 17 . 1 . 1 2 2 LYS HE2 H 1 3.33 0.02 . 2 . . . . . 2 LYS HE2 . 51672 1 18 . 1 . 1 2 2 LYS HE3 H 1 3.33 0.02 . 2 . . . . . 2 LYS HE3 . 51672 1 19 . 1 . 1 2 2 LYS CA C 13 57.1 0.2 . 1 . . . . . 2 LYS CA . 51672 1 20 . 1 . 1 2 2 LYS CB C 13 33.1 0.2 . 1 . . . . . 2 LYS CB . 51672 1 21 . 1 . 1 2 2 LYS CG C 13 24.9 0.2 . 1 . . . . . 2 LYS CG . 51672 1 22 . 1 . 1 2 2 LYS CD C 13 30.3 0.2 . 1 . . . . . 2 LYS CD . 51672 1 23 . 1 . 1 3 3 GLU H H 1 8.53 0.02 . 1 . . . . . 3 GLU H . 51672 1 24 . 1 . 1 3 3 GLU HA H 1 4.24 0.02 . 1 . . . . . 3 GLU HA . 51672 1 25 . 1 . 1 3 3 GLU HB2 H 1 2.02 0.02 . 2 . . . . . 3 GLU HB2 . 51672 1 26 . 1 . 1 3 3 GLU HB3 H 1 1.97 0.02 . 2 . . . . . 3 GLU HB3 . 51672 1 27 . 1 . 1 3 3 GLU HG2 H 1 2.36 0.02 . 2 . . . . . 3 GLU HG2 . 51672 1 28 . 1 . 1 3 3 GLU HG3 H 1 2.36 0.02 . 2 . . . . . 3 GLU HG3 . 51672 1 29 . 1 . 1 3 3 GLU CA C 13 56.8 0.2 . 1 . . . . . 3 GLU CA . 51672 1 30 . 1 . 1 3 3 GLU CB C 13 29.6 0.2 . 1 . . . . . 3 GLU CB . 51672 1 31 . 1 . 1 3 3 GLU CG C 13 34.4 0.2 . 1 . . . . . 3 GLU CG . 51672 1 32 . 1 . 1 4 4 GLU H H 1 8.30 0.02 . 1 . . . . . 4 GLU H . 51672 1 33 . 1 . 1 4 4 GLU HA H 1 4.35 0.02 . 1 . . . . . 4 GLU HA . 51672 1 34 . 1 . 1 4 4 GLU HB2 H 1 2.02 0.02 . 2 . . . . . 4 GLU HB2 . 51672 1 35 . 1 . 1 4 4 GLU HB3 H 1 1.95 0.02 . 2 . . . . . 4 GLU HB3 . 51672 1 36 . 1 . 1 4 4 GLU HG2 H 1 2.30 0.02 . 2 . . . . . 4 GLU HG2 . 51672 1 37 . 1 . 1 4 4 GLU CA C 13 55.8 0.2 . 1 . . . . . 4 GLU CA . 51672 1 38 . 1 . 1 4 4 GLU CB C 13 29.3 0.2 . 1 . . . . . 4 GLU CB . 51672 1 39 . 1 . 1 4 4 GLU CG C 13 33.8 0.2 . 1 . . . . . 4 GLU CG . 51672 1 40 . 1 . 1 5 5 LEU H H 1 8.10 0.02 . 1 . . . . . 5 LEU H . 51672 1 41 . 1 . 1 5 5 LEU HA H 1 4.31 0.02 . 1 . . . . . 5 LEU HA . 51672 1 42 . 1 . 1 5 5 LEU HB2 H 1 1.64 0.02 . 2 . . . . . 5 LEU HB2 . 51672 1 43 . 1 . 1 5 5 LEU HB3 H 1 1.64 0.02 . 2 . . . . . 5 LEU HB3 . 51672 1 44 . 1 . 1 5 5 LEU HD11 H 1 0.91 0.02 . 2 . . . . . 5 LEU HD11 . 51672 1 45 . 1 . 1 5 5 LEU HD12 H 1 0.91 0.02 . 2 . . . . . 5 LEU HD12 . 51672 1 46 . 1 . 1 5 5 LEU HD13 H 1 0.91 0.02 . 2 . . . . . 5 LEU HD13 . 51672 1 47 . 1 . 1 5 5 LEU HD21 H 1 0.86 0.02 . 2 . . . . . 5 LEU HD21 . 51672 1 48 . 1 . 1 5 5 LEU HD22 H 1 0.86 0.02 . 2 . . . . . 5 LEU HD22 . 51672 1 49 . 1 . 1 5 5 LEU HD23 H 1 0.86 0.02 . 2 . . . . . 5 LEU HD23 . 51672 1 50 . 1 . 1 5 5 LEU CA C 13 55.4 0.2 . 1 . . . . . 5 LEU CA . 51672 1 51 . 1 . 1 5 5 LEU CB C 13 42.3 0.2 . 1 . . . . . 5 LEU CB . 51672 1 52 . 1 . 1 6 6 ILE H H 1 7.90 0.02 . 1 . . . . . 6 ILE H . 51672 1 53 . 1 . 1 6 6 ILE HA H 1 4.06 0.02 . 1 . . . . . 6 ILE HA . 51672 1 54 . 1 . 1 6 6 ILE HB H 1 1.80 0.02 . 1 . . . . . 6 ILE HB . 51672 1 55 . 1 . 1 6 6 ILE HG12 H 1 1.38 0.02 . 2 . . . . . 6 ILE HG12 . 51672 1 56 . 1 . 1 6 6 ILE HG13 H 1 1.14 0.02 . 2 . . . . . 6 ILE HG13 . 51672 1 57 . 1 . 1 6 6 ILE HG21 H 1 0.80 0.02 . 1 . . . . . 6 ILE HG21 . 51672 1 58 . 1 . 1 6 6 ILE HG22 H 1 0.80 0.02 . 1 . . . . . 6 ILE HG22 . 51672 1 59 . 1 . 1 6 6 ILE HG23 H 1 0.80 0.02 . 1 . . . . . 6 ILE HG23 . 51672 1 60 . 1 . 1 6 6 ILE HD11 H 1 0.83 0.02 . 1 . . . . . 6 ILE HD11 . 51672 1 61 . 1 . 1 6 6 ILE HD12 H 1 0.83 0.02 . 1 . . . . . 6 ILE HD12 . 51672 1 62 . 1 . 1 6 6 ILE HD13 H 1 0.83 0.02 . 1 . . . . . 6 ILE HD13 . 51672 1 63 . 1 . 1 6 6 ILE CA C 13 61.3 0.2 . 1 . . . . . 6 ILE CA . 51672 1 64 . 1 . 1 6 6 ILE CB C 13 38.5 0.2 . 1 . . . . . 6 ILE CB . 51672 1 65 . 1 . 1 6 6 ILE CG1 C 13 27.2 0.2 . 1 . . . . . 6 ILE CG1 . 51672 1 66 . 1 . 1 6 6 ILE CG2 C 13 17.2 0.2 . 1 . . . . . 6 ILE CG2 . 51672 1 67 . 1 . 1 6 6 ILE CD1 C 13 12.5 0.2 . 1 . . . . . 6 ILE CD1 . 51672 1 68 . 1 . 1 7 7 HIS H H 1 8.43 0.02 . 1 . . . . . 7 HIS H . 51672 1 69 . 1 . 1 7 7 HIS HA H 1 4.70 0.02 . 1 . . . . . 7 HIS HA . 51672 1 70 . 1 . 1 7 7 HIS HB2 H 1 3.27 0.02 . 2 . . . . . 7 HIS HB2 . 51672 1 71 . 1 . 1 7 7 HIS HB3 H 1 3.15 0.02 . 2 . . . . . 7 HIS HB3 . 51672 1 72 . 1 . 1 7 7 HIS CA C 13 55.1 0.2 . 1 . . . . . 7 HIS CA . 51672 1 73 . 1 . 1 7 7 HIS CB C 13 28.7 0.2 . 1 . . . . . 7 HIS CB . 51672 1 74 . 1 . 1 8 8 ALA H H 1 8.22 0.02 . 1 . . . . . 8 ALA H . 51672 1 75 . 1 . 1 8 8 ALA HA H 1 4.24 0.02 . 1 . . . . . 8 ALA HA . 51672 1 76 . 1 . 1 8 8 ALA HB1 H 1 1.34 0.02 . 1 . . . . . 8 ALA HB1 . 51672 1 77 . 1 . 1 8 8 ALA HB2 H 1 1.34 0.02 . 1 . . . . . 8 ALA HB2 . 51672 1 78 . 1 . 1 8 8 ALA HB3 H 1 1.34 0.02 . 1 . . . . . 8 ALA HB3 . 51672 1 79 . 1 . 1 8 8 ALA CA C 13 52.8 0.2 . 1 . . . . . 8 ALA CA . 51672 1 80 . 1 . 1 8 8 ALA CB C 13 19.3 0.2 . 1 . . . . . 8 ALA CB . 51672 1 81 . 1 . 1 9 9 HIS H H 1 8.44 0.02 . 1 . . . . . 9 HIS H . 51672 1 82 . 1 . 1 9 9 HIS HA H 1 4.66 0.02 . 1 . . . . . 9 HIS HA . 51672 1 83 . 1 . 1 9 9 HIS HB2 H 1 3.27 0.02 . 2 . . . . . 9 HIS HB2 . 51672 1 84 . 1 . 1 9 9 HIS HB3 H 1 3.15 0.02 . 2 . . . . . 9 HIS HB3 . 51672 1 85 . 1 . 1 9 9 HIS CA C 13 55.1 0.2 . 1 . . . . . 9 HIS CA . 51672 1 86 . 1 . 1 9 9 HIS CB C 13 29.1 0.2 . 1 . . . . . 9 HIS CB . 51672 1 87 . 1 . 1 10 10 ALA H H 1 8.29 0.02 . 1 . . . . . 10 ALA H . 51672 1 88 . 1 . 1 10 10 ALA HA H 1 4.34 0.02 . 1 . . . . . 10 ALA HA . 51672 1 89 . 1 . 1 10 10 ALA HB1 H 1 1.34 0.02 . 1 . . . . . 10 ALA HB1 . 51672 1 90 . 1 . 1 10 10 ALA HB2 H 1 1.34 0.02 . 1 . . . . . 10 ALA HB2 . 51672 1 91 . 1 . 1 10 10 ALA HB3 H 1 1.34 0.02 . 1 . . . . . 10 ALA HB3 . 51672 1 92 . 1 . 1 10 10 ALA CA C 13 52.2 0.2 . 1 . . . . . 10 ALA CA . 51672 1 93 . 1 . 1 10 10 ALA CB C 13 19.3 0.2 . 1 . . . . . 10 ALA CB . 51672 1 94 . 1 . 1 11 11 ASP H H 1 8.38 0.02 . 1 . . . . . 11 ASP H . 51672 1 95 . 1 . 1 11 11 ASP HA H 1 4.89 0.02 . 1 . . . . . 11 ASP HA . 51672 1 96 . 1 . 1 11 11 ASP HB2 H 1 2.58 0.02 . 2 . . . . . 11 ASP HB2 . 51672 1 97 . 1 . 1 11 11 ASP HB3 H 1 2.82 0.02 . 2 . . . . . 11 ASP HB3 . 51672 1 98 . 1 . 1 11 11 ASP CA C 13 52.1 0.2 . 1 . . . . . 11 ASP CA . 51672 1 99 . 1 . 1 11 11 ASP CB C 13 40.1 0.2 . 1 . . . . . 11 ASP CB . 51672 1 100 . 1 . 1 12 12 PRO HA H 1 4.41 0.02 . 1 . . . . . 12 PRO HA . 51672 1 101 . 1 . 1 12 12 PRO HB2 H 1 2.29 0.02 . 2 . . . . . 12 PRO HB2 . 51672 1 102 . 1 . 1 12 12 PRO HB3 H 1 2.29 0.02 . 2 . . . . . 12 PRO HB3 . 51672 1 103 . 1 . 1 12 12 PRO HG2 H 1 2.05 0.02 . 2 . . . . . 12 PRO HG2 . 51672 1 104 . 1 . 1 12 12 PRO HG3 H 1 2.05 0.02 . 2 . . . . . 12 PRO HG3 . 51672 1 105 . 1 . 1 12 12 PRO HD2 H 1 3.85 0.02 . 2 . . . . . 12 PRO HD2 . 51672 1 106 . 1 . 1 12 12 PRO HD3 H 1 3.77 0.02 . 2 . . . . . 12 PRO HD3 . 51672 1 107 . 1 . 1 12 12 PRO CA C 13 63.4 0.2 . 1 . . . . . 12 PRO CA . 51672 1 108 . 1 . 1 12 12 PRO CB C 13 32.0 0.2 . 1 . . . . . 12 PRO CB . 51672 1 109 . 1 . 1 12 12 PRO CG C 13 27.2 0.2 . 1 . . . . . 12 PRO CG . 51672 1 110 . 1 . 1 12 12 PRO CD C 13 50.7 0.2 . 1 . . . . . 12 PRO CD . 51672 1 111 . 1 . 1 13 13 MET HA H 1 4.41 0.02 . 1 . . . . . 13 MET HA . 51672 1 112 . 1 . 1 14 14 VAL H H 1 7.91 0.02 . 1 . . . . . 14 VAL H . 51672 1 113 . 1 . 1 14 14 VAL HA H 1 4.17 0.02 . 1 . . . . . 14 VAL HA . 51672 1 114 . 1 . 1 14 14 VAL HB H 1 2.07 0.02 . 1 . . . . . 14 VAL HB . 51672 1 115 . 1 . 1 15 15 LEU H H 1 8.09 0.02 . 1 . . . . . 15 LEU H . 51672 1 116 . 1 . 1 15 15 LEU HA H 1 4.28 0.02 . 1 . . . . . 15 LEU HA . 51672 1 117 . 1 . 1 15 15 LEU HB2 H 1 1.60 0.02 . 2 . . . . . 15 LEU HB2 . 51672 1 118 . 1 . 1 15 15 LEU HB3 H 1 1.60 0.02 . 2 . . . . . 15 LEU HB3 . 51672 1 119 . 1 . 1 15 15 LEU HG H 1 1.63 0.02 . 1 . . . . . 15 LEU HG . 51672 1 120 . 1 . 1 15 15 LEU HD11 H 1 0.91 0.02 . 2 . . . . . 15 LEU HD11 . 51672 1 121 . 1 . 1 15 15 LEU HD12 H 1 0.91 0.02 . 2 . . . . . 15 LEU HD12 . 51672 1 122 . 1 . 1 15 15 LEU HD13 H 1 0.91 0.02 . 2 . . . . . 15 LEU HD13 . 51672 1 123 . 1 . 1 15 15 LEU HD21 H 1 0.85 0.02 . 2 . . . . . 15 LEU HD21 . 51672 1 124 . 1 . 1 15 15 LEU HD22 H 1 0.85 0.02 . 2 . . . . . 15 LEU HD22 . 51672 1 125 . 1 . 1 15 15 LEU HD23 H 1 0.85 0.02 . 2 . . . . . 15 LEU HD23 . 51672 1 126 . 1 . 1 15 15 LEU CA C 13 55.8 0.2 . 1 . . . . . 15 LEU CA . 51672 1 127 . 1 . 1 16 16 ILE HA H 1 3.88 0.02 . 1 . . . . . 16 ILE HA . 51672 1 128 . 1 . 1 16 16 ILE HB H 1 1.96 0.02 . 1 . . . . . 16 ILE HB . 51672 1 129 . 1 . 1 16 16 ILE HG12 H 1 1.49 0.02 . 2 . . . . . 16 ILE HG12 . 51672 1 130 . 1 . 1 16 16 ILE HG13 H 1 1.22 0.02 . 2 . . . . . 16 ILE HG13 . 51672 1 131 . 1 . 1 16 16 ILE HG21 H 1 0.98 0.02 . 1 . . . . . 16 ILE HG21 . 51672 1 132 . 1 . 1 16 16 ILE HG22 H 1 0.98 0.02 . 1 . . . . . 16 ILE HG22 . 51672 1 133 . 1 . 1 16 16 ILE HG23 H 1 0.98 0.02 . 1 . . . . . 16 ILE HG23 . 51672 1 134 . 1 . 1 16 16 ILE HD11 H 1 0.92 0.02 . 1 . . . . . 16 ILE HD11 . 51672 1 135 . 1 . 1 16 16 ILE HD12 H 1 0.92 0.02 . 1 . . . . . 16 ILE HD12 . 51672 1 136 . 1 . 1 16 16 ILE HD13 H 1 0.92 0.02 . 1 . . . . . 16 ILE HD13 . 51672 1 137 . 1 . 1 16 16 ILE CA C 13 60.5 0.2 . 1 . . . . . 16 ILE CA . 51672 1 138 . 1 . 1 16 16 ILE CB C 13 39.1 0.2 . 1 . . . . . 16 ILE CB . 51672 1 139 . 1 . 1 16 16 ILE CG1 C 13 26.8 0.2 . 1 . . . . . 16 ILE CG1 . 51672 1 140 . 1 . 1 16 16 ILE CG2 C 13 16.7 0.2 . 1 . . . . . 16 ILE CG2 . 51672 1 141 . 1 . 1 16 16 ILE CD1 C 13 13.2 0.2 . 1 . . . . . 16 ILE CD1 . 51672 1 142 . 1 . 1 17 17 GLN H H 1 8.69 0.02 . 1 . . . . . 17 GLN H . 51672 1 143 . 1 . 1 17 17 GLN HA H 1 4.43 0.02 . 1 . . . . . 17 GLN HA . 51672 1 144 . 1 . 1 17 17 GLN HB2 H 1 2.08 0.02 . 2 . . . . . 17 GLN HB2 . 51672 1 145 . 1 . 1 17 17 GLN HB3 H 1 2.00 0.02 . 2 . . . . . 17 GLN HB3 . 51672 1 146 . 1 . 1 17 17 GLN HG2 H 1 2.36 0.02 . 2 . . . . . 17 GLN HG2 . 51672 1 147 . 1 . 1 17 17 GLN HG3 H 1 2.36 0.02 . 2 . . . . . 17 GLN HG3 . 51672 1 148 . 1 . 1 17 17 GLN CA C 13 55.6 0.2 . 1 . . . . . 17 GLN CA . 51672 1 149 . 1 . 1 17 17 GLN CB C 13 29.7 0.2 . 1 . . . . . 17 GLN CB . 51672 1 150 . 1 . 1 17 17 GLN CG C 13 33.6 0.2 . 1 . . . . . 17 GLN CG . 51672 1 151 . 1 . 1 18 18 LYS H H 1 8.56 0.02 . 1 . . . . . 18 LYS H . 51672 1 152 . 1 . 1 18 18 LYS HA H 1 4.40 0.02 . 1 . . . . . 18 LYS HA . 51672 1 153 . 1 . 1 18 18 LYS HB2 H 1 1.84 0.02 . 2 . . . . . 18 LYS HB2 . 51672 1 154 . 1 . 1 18 18 LYS HB3 H 1 1.76 0.02 . 2 . . . . . 18 LYS HB3 . 51672 1 155 . 1 . 1 18 18 LYS HG2 H 1 1.43 0.02 . 2 . . . . . 18 LYS HG2 . 51672 1 156 . 1 . 1 18 18 LYS HG3 H 1 1.43 0.02 . 2 . . . . . 18 LYS HG3 . 51672 1 157 . 1 . 1 18 18 LYS HD2 H 1 1.68 0.02 . 2 . . . . . 18 LYS HD2 . 51672 1 158 . 1 . 1 18 18 LYS HD3 H 1 1.68 0.02 . 2 . . . . . 18 LYS HD3 . 51672 1 159 . 1 . 1 18 18 LYS HE2 H 1 2.99 0.02 . 2 . . . . . 18 LYS HE2 . 51672 1 160 . 1 . 1 18 18 LYS HE3 H 1 2.99 0.02 . 2 . . . . . 18 LYS HE3 . 51672 1 161 . 1 . 1 18 18 LYS CA C 13 56.6 0.2 . 1 . . . . . 18 LYS CA . 51672 1 162 . 1 . 1 18 18 LYS CB C 13 33.0 0.2 . 1 . . . . . 18 LYS CB . 51672 1 163 . 1 . 1 18 18 LYS CG C 13 24.8 0.2 . 1 . . . . . 18 LYS CG . 51672 1 164 . 1 . 1 18 18 LYS CD C 13 29.0 0.2 . 1 . . . . . 18 LYS CD . 51672 1 165 . 1 . 1 18 18 LYS CE C 13 42.0 0.2 . 1 . . . . . 18 LYS CE . 51672 1 166 . 1 . 1 19 19 THR H H 1 8.21 0.02 . 1 . . . . . 19 THR H . 51672 1 167 . 1 . 1 19 19 THR HA H 1 4.38 0.02 . 1 . . . . . 19 THR HA . 51672 1 168 . 1 . 1 19 19 THR HB H 1 4.24 0.02 . 1 . . . . . 19 THR HB . 51672 1 169 . 1 . 1 19 19 THR HG21 H 1 1.19 0.02 . 1 . . . . . 19 THR HG21 . 51672 1 170 . 1 . 1 19 19 THR HG22 H 1 1.19 0.02 . 1 . . . . . 19 THR HG22 . 51672 1 171 . 1 . 1 19 19 THR HG23 H 1 1.19 0.02 . 1 . . . . . 19 THR HG23 . 51672 1 172 . 1 . 1 19 19 THR CA C 13 61.6 0.2 . 1 . . . . . 19 THR CA . 51672 1 173 . 1 . 1 19 19 THR CB C 13 69.8 0.2 . 1 . . . . . 19 THR CB . 51672 1 174 . 1 . 1 19 19 THR CG2 C 13 21.5 0.2 . 1 . . . . . 19 THR CG2 . 51672 1 175 . 1 . 1 20 20 ASP H H 1 8.47 0.02 . 1 . . . . . 20 ASP H . 51672 1 176 . 1 . 1 20 20 ASP HA H 1 4.73 0.02 . 1 . . . . . 20 ASP HA . 51672 1 177 . 1 . 1 20 20 ASP HB2 H 1 2.81 0.02 . 2 . . . . . 20 ASP HB2 . 51672 1 178 . 1 . 1 20 20 ASP HB3 H 1 2.73 0.02 . 2 . . . . . 20 ASP HB3 . 51672 1 179 . 1 . 1 20 20 ASP CA C 13 54.0 0.2 . 1 . . . . . 20 ASP CA . 51672 1 180 . 1 . 1 20 20 ASP CB C 13 40.3 0.2 . 1 . . . . . 20 ASP CB . 51672 1 181 . 1 . 1 21 21 THR H H 1 8.13 0.02 . 1 . . . . . 21 THR H . 51672 1 182 . 1 . 1 21 21 THR HA H 1 4.33 0.02 . 1 . . . . . 21 THR HA . 51672 1 183 . 1 . 1 21 21 THR HB H 1 4.30 0.02 . 1 . . . . . 21 THR HB . 51672 1 184 . 1 . 1 21 21 THR HG21 H 1 1.20 0.02 . 1 . . . . . 21 THR HG21 . 51672 1 185 . 1 . 1 21 21 THR HG22 H 1 1.20 0.02 . 1 . . . . . 21 THR HG22 . 51672 1 186 . 1 . 1 21 21 THR HG23 H 1 1.20 0.02 . 1 . . . . . 21 THR HG23 . 51672 1 187 . 1 . 1 21 21 THR CA C 13 62.1 0.2 . 1 . . . . . 21 THR CA . 51672 1 188 . 1 . 1 21 21 THR CB C 13 69.6 0.2 . 1 . . . . . 21 THR CB . 51672 1 189 . 1 . 1 21 21 THR CG2 C 13 21.5 0.2 . 1 . . . . . 21 THR CG2 . 51672 1 190 . 1 . 1 22 22 GLY H H 1 8.41 0.02 . 1 . . . . . 22 GLY H . 51672 1 191 . 1 . 1 22 22 GLY HA2 H 1 3.98 0.02 . 2 . . . . . 22 GLY HA2 . 51672 1 192 . 1 . 1 22 22 GLY HA3 H 1 3.98 0.02 . 2 . . . . . 22 GLY HA3 . 51672 1 193 . 1 . 1 22 22 GLY CA C 13 45.3 0.2 . 1 . . . . . 22 GLY CA . 51672 1 194 . 1 . 1 23 23 VAL H H 1 7.87 0.02 . 1 . . . . . 23 VAL H . 51672 1 195 . 1 . 1 23 23 VAL HA H 1 4.17 0.02 . 1 . . . . . 23 VAL HA . 51672 1 196 . 1 . 1 23 23 VAL HB H 1 2.07 0.02 . 1 . . . . . 23 VAL HB . 51672 1 197 . 1 . 1 23 23 VAL HG11 H 1 0.91 0.02 . 2 . . . . . 23 VAL HG11 . 51672 1 198 . 1 . 1 23 23 VAL HG12 H 1 0.91 0.02 . 2 . . . . . 23 VAL HG12 . 51672 1 199 . 1 . 1 23 23 VAL HG13 H 1 0.91 0.02 . 2 . . . . . 23 VAL HG13 . 51672 1 200 . 1 . 1 23 23 VAL HG21 H 1 0.92 0.02 . 2 . . . . . 23 VAL HG21 . 51672 1 201 . 1 . 1 23 23 VAL HG22 H 1 0.92 0.02 . 2 . . . . . 23 VAL HG22 . 51672 1 202 . 1 . 1 23 23 VAL HG23 H 1 0.92 0.02 . 2 . . . . . 23 VAL HG23 . 51672 1 203 . 1 . 1 23 23 VAL CA C 13 62.1 0.2 . 1 . . . . . 23 VAL CA . 51672 1 204 . 1 . 1 23 23 VAL CB C 13 32.8 0.2 . 1 . . . . . 23 VAL CB . 51672 1 205 . 1 . 1 23 23 VAL CG1 C 13 20.9 0.2 . 2 . . . . . 23 VAL CG1 . 51672 1 206 . 1 . 1 23 23 VAL CG2 C 13 20.3 0.2 . 2 . . . . . 23 VAL CG2 . 51672 1 207 . 1 . 1 24 24 SER H H 1 8.38 0.02 . 1 . . . . . 24 SER H . 51672 1 208 . 1 . 1 24 24 SER HA H 1 4.48 0.02 . 1 . . . . . 24 SER HA . 51672 1 209 . 1 . 1 24 24 SER HB2 H 1 3.85 0.02 . 2 . . . . . 24 SER HB2 . 51672 1 210 . 1 . 1 24 24 SER HB3 H 1 3.85 0.02 . 2 . . . . . 24 SER HB3 . 51672 1 211 . 1 . 1 24 24 SER CA C 13 58.0 0.2 . 1 . . . . . 24 SER CA . 51672 1 212 . 1 . 1 24 24 SER CB C 13 63.7 0.2 . 1 . . . . . 24 SER CB . 51672 1 213 . 1 . 1 25 25 LEU H H 1 8.39 0.02 . 1 . . . . . 25 LEU H . 51672 1 214 . 1 . 1 25 25 LEU HA H 1 4.35 0.02 . 1 . . . . . 25 LEU HA . 51672 1 215 . 1 . 1 25 25 LEU HB2 H 1 1.61 0.02 . 2 . . . . . 25 LEU HB2 . 51672 1 216 . 1 . 1 25 25 LEU HB3 H 1 1.61 0.02 . 2 . . . . . 25 LEU HB3 . 51672 1 217 . 1 . 1 25 25 LEU HG H 1 1.61 0.02 . 1 . . . . . 25 LEU HG . 51672 1 218 . 1 . 1 25 25 LEU HD11 H 1 0.91 0.02 . 2 . . . . . 25 LEU HD11 . 51672 1 219 . 1 . 1 25 25 LEU HD12 H 1 0.91 0.02 . 2 . . . . . 25 LEU HD12 . 51672 1 220 . 1 . 1 25 25 LEU HD13 H 1 0.91 0.02 . 2 . . . . . 25 LEU HD13 . 51672 1 221 . 1 . 1 25 25 LEU HD21 H 1 0.86 0.02 . 2 . . . . . 25 LEU HD21 . 51672 1 222 . 1 . 1 25 25 LEU HD22 H 1 0.86 0.02 . 2 . . . . . 25 LEU HD22 . 51672 1 223 . 1 . 1 25 25 LEU HD23 H 1 0.86 0.02 . 2 . . . . . 25 LEU HD23 . 51672 1 224 . 1 . 1 25 25 LEU CA C 13 55.2 0.2 . 1 . . . . . 25 LEU CA . 51672 1 225 . 1 . 1 25 25 LEU CB C 13 42.3 0.2 . 1 . . . . . 25 LEU CB . 51672 1 226 . 1 . 1 25 25 LEU CG C 13 26.9 0.2 . 1 . . . . . 25 LEU CG . 51672 1 227 . 1 . 1 25 25 LEU CD1 C 13 24.8 0.2 . 2 . . . . . 25 LEU CD1 . 51672 1 228 . 1 . 1 25 25 LEU CD2 C 13 23.5 0.2 . 2 . . . . . 25 LEU CD2 . 51672 1 229 . 1 . 1 26 26 GLN HA H 1 4.35 0.02 . 1 . . . . . 26 GLN HA . 51672 1 230 . 1 . 1 27 27 THR H H 1 8.03 0.02 . 1 . . . . . 27 THR H . 51672 1 231 . 1 . 1 27 27 THR HA H 1 4.27 0.02 . 1 . . . . . 27 THR HA . 51672 1 232 . 1 . 1 27 27 THR HB H 1 4.15 0.02 . 1 . . . . . 27 THR HB . 51672 1 233 . 1 . 1 27 27 THR HG21 H 1 1.12 0.02 . 1 . . . . . 27 THR HG21 . 51672 1 234 . 1 . 1 27 27 THR HG22 H 1 1.12 0.02 . 1 . . . . . 27 THR HG22 . 51672 1 235 . 1 . 1 27 27 THR HG23 H 1 1.12 0.02 . 1 . . . . . 27 THR HG23 . 51672 1 236 . 1 . 1 27 27 THR CA C 13 61.2 0.2 . 1 . . . . . 27 THR CA . 51672 1 237 . 1 . 1 27 27 THR CB C 13 69.7 0.2 . 1 . . . . . 27 THR CB . 51672 1 238 . 1 . 1 27 27 THR CG2 C 13 21.4 0.2 . 1 . . . . . 27 THR CG2 . 51672 1 239 . 1 . 1 28 28 TYR H H 1 8.19 0.02 . 1 . . . . . 28 TYR H . 51672 1 240 . 1 . 1 28 28 TYR HA H 1 4.58 0.02 . 1 . . . . . 28 TYR HA . 51672 1 241 . 1 . 1 28 28 TYR HB2 H 1 3.07 0.02 . 2 . . . . . 28 TYR HB2 . 51672 1 242 . 1 . 1 28 28 TYR HB3 H 1 2.97 0.02 . 2 . . . . . 28 TYR HB3 . 51672 1 243 . 1 . 1 28 28 TYR CA C 13 57.9 0.2 . 1 . . . . . 28 TYR CA . 51672 1 244 . 1 . 1 28 28 TYR CB C 13 38.7 0.2 . 1 . . . . . 28 TYR CB . 51672 1 245 . 1 . 1 29 29 ASP H H 1 8.26 0.02 . 1 . . . . . 29 ASP H . 51672 1 246 . 1 . 1 29 29 ASP HA H 1 4.58 0.02 . 1 . . . . . 29 ASP HA . 51672 1 247 . 1 . 1 29 29 ASP HB2 H 1 2.73 0.02 . 2 . . . . . 29 ASP HB2 . 51672 1 248 . 1 . 1 29 29 ASP HB3 H 1 2.67 0.02 . 2 . . . . . 29 ASP HB3 . 51672 1 249 . 1 . 1 29 29 ASP CA C 13 53.9 0.2 . 1 . . . . . 29 ASP CA . 51672 1 250 . 1 . 1 29 29 ASP CB C 13 39.8 0.2 . 1 . . . . . 29 ASP CB . 51672 1 stop_ save_