data_52579 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52579 _Entry.Title ; Trp-cage fortified Tc5b-Exenatide chimera (Ex-4-Tc5bQR) at 310K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-08-07 _Entry.Accession_date 2024-08-07 _Entry.Last_release_date 2024-08-07 _Entry.Original_release_date 2024-08-07 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Daniel Horvath . . . . 52579 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'HUN-REN-ELTE Protein Modeling Research Group' . 52579 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52579 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 149 52579 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 . . 2024-10-02 2024-08-07 update BMRB 'update entry citation' 52579 1 . . 2024-09-16 2024-08-07 original author 'original release' 52579 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52579 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39254428 _Citation.DOI 10.1021/acs.jmedchem.4c01553 _Citation.Full_citation . _Citation.Title ; Influence of Trp-Cage on the Function and Stability of GLP-1R Agonist Exenatide Derivatives ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 67 _Citation.Journal_issue 18 _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 16757 _Citation.Page_last 16772 _Citation.Year 2024 _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 Daniel Horvath D. . . . 52579 1 2 Pal Straner P. . . . 52579 1 3 Nora Taricska N. . . . 52579 1 4 Zsolt Fazekas Z. . . . 52579 1 5 Dora Menyhard D. K. . . 52579 1 6 Andras Perczel A. . . . 52579 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52579 _Assembly.ID 1 _Assembly.Name 'Ex-4-Tc5bQR monomer' _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 2782 _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 'Ex-4-Tc5bQR monomer' 1 $entity_1 . . yes native no no . . . 52579 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52579 _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 ; EEEAVRLYIQWLKQGGPSSG RPPPS ; _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . GLU . 52579 1 2 . GLU . 52579 1 3 . GLU . 52579 1 4 . ALA . 52579 1 5 . VAL . 52579 1 6 . ARG . 52579 1 7 . LEU . 52579 1 8 . TYR . 52579 1 9 . ILE . 52579 1 10 . GLN . 52579 1 11 . TRP . 52579 1 12 . LEU . 52579 1 13 . LYS . 52579 1 14 . GLN . 52579 1 15 . GLY . 52579 1 16 . GLY . 52579 1 17 . PRO . 52579 1 18 . SER . 52579 1 19 . SER . 52579 1 20 . GLY . 52579 1 21 . ARG . 52579 1 22 . PRO . 52579 1 23 . PRO . 52579 1 24 . PRO . 52579 1 25 . SER . 52579 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 . GLU 1 1 52579 1 . GLU 2 2 52579 1 . GLU 3 3 52579 1 . ALA 4 4 52579 1 . VAL 5 5 52579 1 . ARG 6 6 52579 1 . LEU 7 7 52579 1 . TYR 8 8 52579 1 . ILE 9 9 52579 1 . GLN 10 10 52579 1 . TRP 11 11 52579 1 . LEU 12 12 52579 1 . LYS 13 13 52579 1 . GLN 14 14 52579 1 . GLY 15 15 52579 1 . GLY 16 16 52579 1 . PRO 17 17 52579 1 . SER 18 18 52579 1 . SER 19 19 52579 1 . GLY 20 20 52579 1 . ARG 21 21 52579 1 . PRO 22 22 52579 1 . PRO 23 23 52579 1 . PRO 24 24 52579 1 . SER 25 25 52579 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 52579 _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 . . organism . 'De novo designed miniprotein' . . . . . . . . . . . . . . . . . . . . 52579 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 52579 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-32b . . . 52579 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52579 _Sample.ID 1 _Sample.Name 'Sample 1' _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 Ex-4-Tc5bQR 'natural abundance' . . 1 $entity_1 . . 0.65 . . mM . . . . 52579 1 2 'sodium azide' 'natural abundance' . . . . . . 1 . . % . . . . 52579 1 3 DSS 'natural abundance' . . . . . . 1 . . % . . . . 52579 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 52579 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample 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 7.14 . pH 52579 1 pressure 1 . atm 52579 1 temperature 277 . K 52579 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52579 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.1. _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52579 1 'peak picking' . 52579 1 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 52579 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 52579 _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 '2D 1H-1H COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52579 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52579 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 52579 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52579 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 52579 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ShiftList_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 $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 1 '2D 1H-1H COSY' . . . 52579 1 2 '2D 1H-1H TOCSY' . . . 52579 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52579 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 2 2 GLU HA H 1 4.349487917 0 . . . . . . . 2 GLU HA . 52579 1 2 . 1 . 1 2 2 GLU HG2 H 1 2.348255605 0 . . . . . . . 2 GLU HG2 . 52579 1 3 . 1 . 1 2 2 GLU HG3 H 1 2.348255605 0 . . . . . . . 2 GLU HG3 . 52579 1 4 . 1 . 1 3 3 GLU H H 1 8.836746548 0 . . . . . . . 3 GLU H . 52579 1 5 . 1 . 1 3 3 GLU HA H 1 4.153080935 0.001566000547 . . . . . . . 3 GLU HA . 52579 1 6 . 1 . 1 3 3 GLU HB2 H 1 2.054559956 0 . . . . . . . 3 GLU HB2 . 52579 1 7 . 1 . 1 3 3 GLU HB3 H 1 2.054559956 0 . . . . . . . 3 GLU HB3 . 52579 1 8 . 1 . 1 3 3 GLU HG2 H 1 2.310555692 0 . . . . . . . 3 GLU HG2 . 52579 1 9 . 1 . 1 3 3 GLU HG3 H 1 2.310555692 0 . . . . . . . 3 GLU HG3 . 52579 1 10 . 1 . 1 4 4 ALA H H 1 8.481273826 0.0001519451818 . . . . . . . 4 ALA H . 52579 1 11 . 1 . 1 4 4 ALA HA H 1 4.136760706 0.001036304322 . . . . . . . 4 ALA HA . 52579 1 12 . 1 . 1 4 4 ALA HB1 H 1 1.437986902 0.002424008093 . . . . . . . 4 ALA HB# . 52579 1 13 . 1 . 1 4 4 ALA HB2 H 1 1.437986902 0.002424008093 . . . . . . . 4 ALA HB# . 52579 1 14 . 1 . 1 4 4 ALA HB3 H 1 1.437986902 0.002424008093 . . . . . . . 4 ALA HB# . 52579 1 15 . 1 . 1 5 5 VAL H H 1 7.538383265 0 . . . . . . . 5 VAL H . 52579 1 16 . 1 . 1 5 5 VAL HA H 1 3.928300582 0.0004050679912 . . . . . . . 5 VAL HA . 52579 1 17 . 1 . 1 5 5 VAL HB H 1 2.177250479 0 . . . . . . . 5 VAL HB . 52579 1 18 . 1 . 1 5 5 VAL HG11 H 1 1.00740719 0 . . . . . . . 5 VAL HG1# . 52579 1 19 . 1 . 1 5 5 VAL HG12 H 1 1.00740719 0 . . . . . . . 5 VAL HG1# . 52579 1 20 . 1 . 1 5 5 VAL HG13 H 1 1.00740719 0 . . . . . . . 5 VAL HG1# . 52579 1 21 . 1 . 1 5 5 VAL HG21 H 1 1.025667121 0 . . . . . . . 5 VAL HG2# . 52579 1 22 . 1 . 1 5 5 VAL HG22 H 1 1.025667121 0 . . . . . . . 5 VAL HG2# . 52579 1 23 . 1 . 1 5 5 VAL HG23 H 1 1.025667121 0 . . . . . . . 5 VAL HG2# . 52579 1 24 . 1 . 1 6 6 ARG H H 1 7.92653529 0 . . . . . . . 6 ARG H . 52579 1 25 . 1 . 1 6 6 ARG HA H 1 4.104840585 0.0008210826802 . . . . . . . 6 ARG HA . 52579 1 26 . 1 . 1 6 6 ARG HB2 H 1 1.900767291 0 . . . . . . . 6 ARG HB2 . 52579 1 27 . 1 . 1 6 6 ARG HB3 H 1 1.900767291 0 . . . . . . . 6 ARG HB3 . 52579 1 28 . 1 . 1 6 6 ARG HG2 H 1 1.57076162 0 . . . . . . . 6 ARG HG2 . 52579 1 29 . 1 . 1 6 6 ARG HG3 H 1 1.705881657 0 . . . . . . . 6 ARG HG3 . 52579 1 30 . 1 . 1 6 6 ARG HD2 H 1 3.595428742 0 . . . . . . . 6 ARG HD2 . 52579 1 31 . 1 . 1 6 6 ARG HD3 H 1 3.627640039 0 . . . . . . . 6 ARG HD3 . 52579 1 32 . 1 . 1 7 7 LEU H H 1 8.289449473 0.001207589968 . . . . . . . 7 LEU H . 52579 1 33 . 1 . 1 7 7 LEU HA H 1 4.139834178 0.002795171331 . . . . . . . 7 LEU HA . 52579 1 34 . 1 . 1 7 7 LEU HB2 H 1 1.431692928 0 . . . . . . . 7 LEU HB2 . 52579 1 35 . 1 . 1 7 7 LEU HB3 H 1 1.805986239 0 . . . . . . . 7 LEU HB3 . 52579 1 36 . 1 . 1 7 7 LEU HG H 1 1.735195719 0 . . . . . . . 7 LEU HG . 52579 1 37 . 1 . 1 7 7 LEU HD11 H 1 0.8731879573 0 . . . . . . . 7 LEU HD1# . 52579 1 38 . 1 . 1 7 7 LEU HD12 H 1 0.8731879573 0 . . . . . . . 7 LEU HD1# . 52579 1 39 . 1 . 1 7 7 LEU HD13 H 1 0.8731879573 0 . . . . . . . 7 LEU HD1# . 52579 1 40 . 1 . 1 7 7 LEU HD21 H 1 0.9117184357 0 . . . . . . . 7 LEU HD2# . 52579 1 41 . 1 . 1 7 7 LEU HD22 H 1 0.9117184357 0 . . . . . . . 7 LEU HD2# . 52579 1 42 . 1 . 1 7 7 LEU HD23 H 1 0.9117184357 0 . . . . . . . 7 LEU HD2# . 52579 1 43 . 1 . 1 8 8 TYR H H 1 8.067951312 0.0005408886735 . . . . . . . 8 TYR H . 52579 1 44 . 1 . 1 8 8 TYR HA H 1 4.262687567 0.0008150802647 . . . . . . . 8 TYR HA . 52579 1 45 . 1 . 1 8 8 TYR HB2 H 1 3.16826891 0.0004704327656 . . . . . . . 8 TYR HB2 . 52579 1 46 . 1 . 1 8 8 TYR HB3 H 1 3.21671795 0.0001200015889 . . . . . . . 8 TYR HB3 . 52579 1 47 . 1 . 1 8 8 TYR HD1 H 1 7.068338576 0 . . . . . . . 8 TYR HD# . 52579 1 48 . 1 . 1 8 8 TYR HD2 H 1 7.068338576 0 . . . . . . . 8 TYR HD# . 52579 1 49 . 1 . 1 8 8 TYR HE1 H 1 6.841672758 0 . . . . . . . 8 TYR HE# . 52579 1 50 . 1 . 1 8 8 TYR HE2 H 1 6.841672758 0 . . . . . . . 8 TYR HE# . 52579 1 51 . 1 . 1 9 9 ILE H H 1 8.285934852 0.0003771162276 . . . . . . . 9 ILE H . 52579 1 52 . 1 . 1 9 9 ILE HA H 1 3.776896838 0.0006983612054 . . . . . . . 9 ILE HA . 52579 1 53 . 1 . 1 9 9 ILE HB H 1 2.010085334 0 . . . . . . . 9 ILE HB . 52579 1 54 . 1 . 1 9 9 ILE HG12 H 1 1.37258606 0 . . . . . . . 9 ILE HG12 . 52579 1 55 . 1 . 1 9 9 ILE HG13 H 1 1.806317915 0 . . . . . . . 9 ILE HG13 . 52579 1 56 . 1 . 1 9 9 ILE HG21 H 1 0.9167180282 0.00567086289 . . . . . . . 9 ILE HG2# . 52579 1 57 . 1 . 1 9 9 ILE HG22 H 1 0.9167180282 0.00567086289 . . . . . . . 9 ILE HG2# . 52579 1 58 . 1 . 1 9 9 ILE HG23 H 1 0.9167180282 0.00567086289 . . . . . . . 9 ILE HG2# . 52579 1 59 . 1 . 1 9 9 ILE HD11 H 1 0.8917046412 0 . . . . . . . 9 ILE HD1# . 52579 1 60 . 1 . 1 9 9 ILE HD12 H 1 0.8917046412 0 . . . . . . . 9 ILE HD1# . 52579 1 61 . 1 . 1 9 9 ILE HD13 H 1 0.8917046412 0 . . . . . . . 9 ILE HD1# . 52579 1 62 . 1 . 1 10 10 GLN H H 1 7.977087541 0 . . . . . . . 10 GLN H . 52579 1 63 . 1 . 1 10 10 GLN HA H 1 4.050076581 0.0005492546315 . . . . . . . 10 GLN HA . 52579 1 64 . 1 . 1 10 10 GLN HB2 H 1 2.142145833 0 . . . . . . . 10 GLN HB2 . 52579 1 65 . 1 . 1 10 10 GLN HB3 H 1 2.142145833 0 . . . . . . . 10 GLN HB3 . 52579 1 66 . 1 . 1 10 10 GLN HG2 H 1 2.36742458 0 . . . . . . . 10 GLN HG2 . 52579 1 67 . 1 . 1 10 10 GLN HG3 H 1 2.415094486 0 . . . . . . . 10 GLN HG3 . 52579 1 68 . 1 . 1 10 10 GLN HE21 H 1 6.844606872 0 . . . . . . . 10 GLN HE21 . 52579 1 69 . 1 . 1 10 10 GLN HE22 H 1 7.406971357 0 . . . . . . . 10 GLN HE22 . 52579 1 70 . 1 . 1 11 11 TRP H H 1 7.997553783 0.003026199091 . . . . . . . 11 TRP H . 52579 1 71 . 1 . 1 11 11 TRP HA H 1 4.340337 0.001530927313 . . . . . . . 11 TRP HA . 52579 1 72 . 1 . 1 11 11 TRP HB2 H 1 3.224693603 0.002415062878 . . . . . . . 11 TRP HB2 . 52579 1 73 . 1 . 1 11 11 TRP HB3 H 1 3.546987998 0.005718720977 . . . . . . . 11 TRP HB3 . 52579 1 74 . 1 . 1 12 12 LEU H H 1 8.359823927 0 . . . . . . . 12 LEU H . 52579 1 75 . 1 . 1 12 12 LEU HA H 1 3.545347865 0.001560413719 . . . . . . . 12 LEU HA . 52579 1 76 . 1 . 1 12 12 LEU HB2 H 1 1.434605459 0 . . . . . . . 12 LEU HB2 . 52579 1 77 . 1 . 1 12 12 LEU HB3 H 1 1.822617435 0 . . . . . . . 12 LEU HB3 . 52579 1 78 . 1 . 1 12 12 LEU HG H 1 1.571092084 0 . . . . . . . 12 LEU HG . 52579 1 79 . 1 . 1 12 12 LEU HD11 H 1 0.8188137729 0 . . . . . . . 12 LEU HD1# . 52579 1 80 . 1 . 1 12 12 LEU HD12 H 1 0.8188137729 0 . . . . . . . 12 LEU HD1# . 52579 1 81 . 1 . 1 12 12 LEU HD13 H 1 0.8188137729 0 . . . . . . . 12 LEU HD1# . 52579 1 82 . 1 . 1 12 12 LEU HD21 H 1 0.8915438668 0 . . . . . . . 12 LEU HD2# . 52579 1 83 . 1 . 1 12 12 LEU HD22 H 1 0.8915438668 0 . . . . . . . 12 LEU HD2# . 52579 1 84 . 1 . 1 12 12 LEU HD23 H 1 0.8915438668 0 . . . . . . . 12 LEU HD2# . 52579 1 85 . 1 . 1 13 13 LYS H H 1 8.229776681 0 . . . . . . . 13 LYS H . 52579 1 86 . 1 . 1 13 13 LYS HA H 1 4.054891596 0.002035192191 . . . . . . . 13 LYS HA . 52579 1 87 . 1 . 1 13 13 LYS HB2 H 1 1.9063585 0 . . . . . . . 13 LYS HB2 . 52579 1 88 . 1 . 1 13 13 LYS HB3 H 1 1.9063585 0 . . . . . . . 13 LYS HB3 . 52579 1 89 . 1 . 1 13 13 LYS HG2 H 1 1.440708823 0 . . . . . . . 13 LYS HG2 . 52579 1 90 . 1 . 1 13 13 LYS HG3 H 1 1.440708823 0 . . . . . . . 13 LYS HG3 . 52579 1 91 . 1 . 1 13 13 LYS HD2 H 1 1.656113697 0 . . . . . . . 13 LYS HD2 . 52579 1 92 . 1 . 1 13 13 LYS HD3 H 1 1.656113697 0 . . . . . . . 13 LYS HD3 . 52579 1 93 . 1 . 1 13 13 LYS HE2 H 1 2.95640211 0.002719826303 . . . . . . . 13 LYS HE2 . 52579 1 94 . 1 . 1 13 13 LYS HE3 H 1 2.95640211 0.002719826303 . . . . . . . 13 LYS HE3 . 52579 1 95 . 1 . 1 14 14 GLN H H 1 7.682796119 0.0007431835244 . . . . . . . 14 GLN H . 52579 1 96 . 1 . 1 14 14 GLN HA H 1 4.304648386 0 . . . . . . . 14 GLN HA . 52579 1 97 . 1 . 1 14 14 GLN HB2 H 1 2.089795114 0 . . . . . . . 14 GLN HB2 . 52579 1 98 . 1 . 1 14 14 GLN HB3 H 1 2.184589674 0 . . . . . . . 14 GLN HB3 . 52579 1 99 . 1 . 1 14 14 GLN HG2 H 1 2.413903077 0 . . . . . . . 14 GLN HG2 . 52579 1 100 . 1 . 1 14 14 GLN HG3 H 1 2.510982676 0 . . . . . . . 14 GLN HG3 . 52579 1 101 . 1 . 1 14 14 GLN HE21 H 1 6.745823049 0 . . . . . . . 14 GLN HE21 . 52579 1 102 . 1 . 1 14 14 GLN HE22 H 1 7.339536667 0 . . . . . . . 14 GLN HE22 . 52579 1 103 . 1 . 1 15 15 GLY H H 1 7.695031312 0.001900471258 . . . . . . . 15 GLY H . 52579 1 104 . 1 . 1 15 15 GLY HA2 H 1 3.620706958 0 . . . . . . . 15 GLY HA2 . 52579 1 105 . 1 . 1 15 15 GLY HA3 H 1 4.099288463 0 . . . . . . . 15 GLY HA3 . 52579 1 106 . 1 . 1 16 16 GLY H H 1 8.016705355 0.001561658241 . . . . . . . 16 GLY H . 52579 1 107 . 1 . 1 16 16 GLY HA2 H 1 2.024251671 0 . . . . . . . 16 GLY HA2 . 52579 1 108 . 1 . 1 16 16 GLY HA3 H 1 3.273614241 0 . . . . . . . 16 GLY HA3 . 52579 1 109 . 1 . 1 17 17 PRO HA H 1 4.53124274 0.001991320734 . . . . . . . 17 PRO HA . 52579 1 110 . 1 . 1 17 17 PRO HB2 H 1 2.023069585 0.002097701572 . . . . . . . 17 PRO HB2 . 52579 1 111 . 1 . 1 17 17 PRO HB3 H 1 2.429723301 0.000411516909 . . . . . . . 17 PRO HB3 . 52579 1 112 . 1 . 1 17 17 PRO HG2 H 1 2.085012352 0.002305507289 . . . . . . . 17 PRO HG2 . 52579 1 113 . 1 . 1 17 17 PRO HG3 H 1 2.085012352 0.002305507289 . . . . . . . 17 PRO HG3 . 52579 1 114 . 1 . 1 17 17 PRO HD2 H 1 3.332084395 0.001732897619 . . . . . . . 17 PRO HD2 . 52579 1 115 . 1 . 1 17 17 PRO HD3 H 1 3.693617335 0.002891321598 . . . . . . . 17 PRO HD3 . 52579 1 116 . 1 . 1 18 18 SER HA H 1 4.447898634 0 . . . . . . . 18 SER HA . 52579 1 117 . 1 . 1 18 18 SER HB2 H 1 3.909003756 0 . . . . . . . 18 SER HB2 . 52579 1 118 . 1 . 1 18 18 SER HB3 H 1 3.909003756 0 . . . . . . . 18 SER HB3 . 52579 1 119 . 1 . 1 19 19 SER HA H 1 4.308731401 0 . . . . . . . 19 SER HA . 52579 1 120 . 1 . 1 19 19 SER HB2 H 1 3.69195427 0.001565719619 . . . . . . . 19 SER HB2 . 52579 1 121 . 1 . 1 19 19 SER HB3 H 1 3.913387197 0 . . . . . . . 19 SER HB3 . 52579 1 122 . 1 . 1 20 20 GLY H H 1 8.03778657 0.0001173253201 . . . . . . . 20 GLY H . 52579 1 123 . 1 . 1 20 20 GLY HA2 H 1 3.870267241 0 . . . . . . . 20 GLY HA2 . 52579 1 124 . 1 . 1 20 20 GLY HA3 H 1 4.14071986 0 . . . . . . . 20 GLY HA3 . 52579 1 125 . 1 . 1 21 21 ARG H H 1 7.966906207 0 . . . . . . . 21 ARG H . 52579 1 126 . 1 . 1 21 21 ARG HA H 1 4.787083016 0.002117906822 . . . . . . . 21 ARG HA . 52579 1 127 . 1 . 1 21 21 ARG HB2 H 1 1.760889904 0 . . . . . . . 21 ARG HB2 . 52579 1 128 . 1 . 1 21 21 ARG HB3 H 1 1.914622731 0 . . . . . . . 21 ARG HB3 . 52579 1 129 . 1 . 1 21 21 ARG HG2 H 1 1.675482777 0 . . . . . . . 21 ARG HG2 . 52579 1 130 . 1 . 1 21 21 ARG HG3 H 1 1.675482777 0 . . . . . . . 21 ARG HG3 . 52579 1 131 . 1 . 1 21 21 ARG HD2 H 1 3.223846277 0 . . . . . . . 21 ARG HD2 . 52579 1 132 . 1 . 1 21 21 ARG HD3 H 1 3.223846277 0 . . . . . . . 21 ARG HD3 . 52579 1 133 . 1 . 1 22 22 PRO HA H 1 4.664104322 0 . . . . . . . 22 PRO HA . 52579 1 134 . 1 . 1 22 22 PRO HB2 H 1 1.994720919 0.0004723110099 . . . . . . . 22 PRO HB2 . 52579 1 135 . 1 . 1 22 22 PRO HB3 H 1 1.994720919 0.0004723110099 . . . . . . . 22 PRO HB3 . 52579 1 136 . 1 . 1 22 22 PRO HG2 H 1 1.825091327 0.001387997149 . . . . . . . 22 PRO HG2 . 52579 1 137 . 1 . 1 22 22 PRO HG3 H 1 2.28046908 0 . . . . . . . 22 PRO HG3 . 52579 1 138 . 1 . 1 22 22 PRO HD2 H 1 3.626445005 0.0004452990868 . . . . . . . 22 PRO HD2 . 52579 1 139 . 1 . 1 22 22 PRO HD3 H 1 3.830168487 0.0007712806499 . . . . . . . 22 PRO HD3 . 52579 1 140 . 1 . 1 24 24 PRO HB2 H 1 1.96824944 0.00129079062 . . . . . . . 24 PRO HB2 . 52579 1 141 . 1 . 1 24 24 PRO HB3 H 1 2.220489678 0.004943242788 . . . . . . . 24 PRO HB3 . 52579 1 142 . 1 . 1 24 24 PRO HG2 H 1 1.879830282 0.0006453953098 . . . . . . . 24 PRO HG2 . 52579 1 143 . 1 . 1 24 24 PRO HG3 H 1 1.879830282 0.0006453953098 . . . . . . . 24 PRO HG3 . 52579 1 144 . 1 . 1 24 24 PRO HD2 H 1 3.186835798 0.00174287703 . . . . . . . 24 PRO HD2 . 52579 1 145 . 1 . 1 24 24 PRO HD3 H 1 3.288989862 0.0004769355255 . . . . . . . 24 PRO HD3 . 52579 1 146 . 1 . 1 25 25 SER H H 1 7.674565434 0 . . . . . . . 25 SER H . 52579 1 147 . 1 . 1 25 25 SER HA H 1 4.178365747 0 . . . . . . . 25 SER HA . 52579 1 148 . 1 . 1 25 25 SER HB2 H 1 3.791740493 0 . . . . . . . 25 SER HB2 . 52579 1 149 . 1 . 1 25 25 SER HB3 H 1 3.791740493 0 . . . . . . . 25 SER HB3 . 52579 1 stop_ save_