data_34943 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34943 _Entry.Title ; Trp-cage fortified Tc5b-Exenatide chimera with disulfide bond cyclization (Ex-4-Tc5bSS) at 288K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-08-06 _Entry.Accession_date 2024-08-06 _Entry.Last_release_date 2024-08-08 _Entry.Original_release_date 2024-08-08 _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 NMR' _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 . _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 D. Horvath D. . . . 34943 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 34943 'Disulfide bond' . 34943 Exenatide . 34943 'GLP-1R ligand' . 34943 Miniprotein . 34943 'Trp-Cage DE NOVO PROTEIN' . 34943 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34943 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 167 34943 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 2024-08-06 update BMRB 'update entry citation' 34943 1 . . 2024-09-16 2024-08-06 original author 'original release' 34943 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9GDN 'BMRB Entry Tracking System' 34943 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34943 _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. . . . 34943 1 2 Pal Straner P. . . . 34943 1 3 Nora Taricska N. . . . 34943 1 4 Zsolt Fazekas Z. . . . 34943 1 5 Dora Menyhard D. K. . . 34943 1 6 Andras Perczel A. . . . 34943 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34943 _Assembly.ID 1 _Assembly.Name Exendin-4 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34943 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 34943 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34943 _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 ; EEECVRLYIQWLKDGGPSSG RPPPC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _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 disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2820.183 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Disulfide bond between Cys 4 - Cys 25 residues' _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 . 34943 1 2 . GLU . 34943 1 3 . GLU . 34943 1 4 . CYS . 34943 1 5 . VAL . 34943 1 6 . ARG . 34943 1 7 . LEU . 34943 1 8 . TYR . 34943 1 9 . ILE . 34943 1 10 . GLN . 34943 1 11 . TRP . 34943 1 12 . LEU . 34943 1 13 . LYS . 34943 1 14 . ASP . 34943 1 15 . GLY . 34943 1 16 . GLY . 34943 1 17 . PRO . 34943 1 18 . SER . 34943 1 19 . SER . 34943 1 20 . GLY . 34943 1 21 . ARG . 34943 1 22 . PRO . 34943 1 23 . PRO . 34943 1 24 . PRO . 34943 1 25 . CYS . 34943 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 34943 1 . GLU 2 2 34943 1 . GLU 3 3 34943 1 . CYS 4 4 34943 1 . VAL 5 5 34943 1 . ARG 6 6 34943 1 . LEU 7 7 34943 1 . TYR 8 8 34943 1 . ILE 9 9 34943 1 . GLN 10 10 34943 1 . TRP 11 11 34943 1 . LEU 12 12 34943 1 . LYS 13 13 34943 1 . ASP 14 14 34943 1 . GLY 15 15 34943 1 . GLY 16 16 34943 1 . PRO 17 17 34943 1 . SER 18 18 34943 1 . SER 19 19 34943 1 . GLY 20 20 34943 1 . ARG 21 21 34943 1 . PRO 22 22 34943 1 . PRO 23 23 34943 1 . PRO 24 24 34943 1 . CYS 25 25 34943 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 34943 _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 . 8554 organism . 'Heloderma suspectum' 'Gila monster' . . Eukaryota Metazoa Heloderma suspectum . . . . . . . . . . . . . 34943 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 34943 _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' . . 562 Escherichia coli . . . . . . . . . . 34943 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34943 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM non-labeled polypeptide, 1 % non-labeled sodium azide, 1 % non-labeled DSS, 90% H2O/10% D2O' _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 polypeptide 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 34943 1 2 'sodium azide' 'natural abundance' . . . . . . 1 . . % . . . . 34943 1 3 DSS 'natural abundance' . . . . . . 1 . . % . . . . 34943 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 34943 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 7.08 . pH 34943 1 pressure 1 . atm 34943 1 temperature 277 . K 34943 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34943 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis Assign' _Software.Version 2.4.1. _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34943 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34943 1 'peak picking' . 34943 1 refinement . 34943 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34943 _Software.ID 2 _Software.Type . _Software.Name ARIA2alpha _Software.Version 2.3.1. _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rieping, W. et al.' . . 34943 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34943 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 34943 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34943 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker AVANCE . 700 . . . 34943 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 34943 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34943 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34943 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34943 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 34943 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 internal direct 1.0 . . . . . 34943 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 34943 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 34943 1 2 '2D 1H-1H TOCSY' . . . 34943 1 3 '2D 1H-1H NOESY' . . . 34943 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 GLU HA H 1 3.963666667 0.0004714045215 . 1 . . . . A 1 GLU HA . 34943 1 2 . 1 . 1 1 1 GLU HB2 H 1 2.0515 0.0005000000003 . 2 . . . . A 1 GLU HB2 . 34943 1 3 . 1 . 1 1 1 GLU HB3 H 1 2.1055 0.0005000000003 . 2 . . . . A 1 GLU HB3 . 34943 1 4 . 1 . 1 1 1 GLU HG2 H 1 2.348333333 0.00124721913 . 2 . . . . A 1 GLU HG2 . 34943 1 5 . 1 . 1 1 1 GLU HG3 H 1 2.348333333 0.001247219129 . 2 . . . . A 1 GLU HG3 . 34943 1 6 . 1 . 1 2 2 GLU HA H 1 4.286714286 0.001749635529 . 1 . . . . A 2 GLU HA . 34943 1 7 . 1 . 1 2 2 GLU HB2 H 1 2.006333333 0.002624669291 . 2 . . . . A 2 GLU HB2 . 34943 1 8 . 1 . 1 2 2 GLU HB3 H 1 2.1605 0.0015 . 2 . . . . A 2 GLU HB3 . 34943 1 9 . 1 . 1 2 2 GLU HG2 H 1 2.3365 0.0025 . 2 . . . . A 2 GLU HG2 . 34943 1 10 . 1 . 1 3 3 GLU H H 1 8.989285714 0.001979486639 . 1 . . . . A 3 GLU H . 34943 1 11 . 1 . 1 3 3 GLU HA H 1 4.2233 0.002238302929 . 1 . . . . A 3 GLU HA . 34943 1 12 . 1 . 1 3 3 GLU HB2 H 1 2.099571429 0.002969229956 . 2 . . . . A 3 GLU HB2 . 34943 1 13 . 1 . 1 3 3 GLU HB3 H 1 2.099571429 0.002969229956 . 2 . . . . A 3 GLU HB3 . 34943 1 14 . 1 . 1 3 3 GLU HG2 H 1 2.3245 0.002291287848 . 2 . . . . A 3 GLU HG2 . 34943 1 15 . 1 . 1 3 3 GLU HG3 H 1 2.3245 0.002291287847 . 2 . . . . A 3 GLU HG3 . 34943 1 16 . 1 . 1 4 4 CYS H H 1 8.7064 0.002653299838 . 1 . . . . A 4 CYS H . 34943 1 17 . 1 . 1 4 4 CYS HA H 1 4.4230625 0.002536452985 . 1 . . . . A 4 CYS HA . 34943 1 18 . 1 . 1 4 4 CYS HB2 H 1 2.917375 0.003351771919 . 2 . . . . A 4 CYS HB2 . 34943 1 19 . 1 . 1 4 4 CYS HB3 H 1 3.3745 0.002061552813 . 2 . . . . A 4 CYS HB3 . 34943 1 20 . 1 . 1 5 5 VAL H H 1 7.779636364 0.001366663307 . 1 . . . . A 5 VAL H . 34943 1 21 . 1 . 1 5 5 VAL HA H 1 3.716272727 0.003249920532 . 1 . . . . A 5 VAL HA . 34943 1 22 . 1 . 1 5 5 VAL HB H 1 2.160333333 0.001885618084 . 1 . . . . A 5 VAL HB . 34943 1 23 . 1 . 1 5 5 VAL HG11 H 1 0.9871428571 0.002263282788 . 2 . . . . A 5 VAL HG11 . 34943 1 24 . 1 . 1 5 5 VAL HG12 H 1 0.9871428571 0.002263282788 . 2 . . . . A 5 VAL HG12 . 34943 1 25 . 1 . 1 5 5 VAL HG13 H 1 0.9871428571 0.002263282788 . 2 . . . . A 5 VAL HG13 . 34943 1 26 . 1 . 1 5 5 VAL HG21 H 1 1.037 0.002033060091 . 2 . . . . A 5 VAL HG21 . 34943 1 27 . 1 . 1 5 5 VAL HG22 H 1 1.037 0.002033060091 . 2 . . . . A 5 VAL HG22 . 34943 1 28 . 1 . 1 5 5 VAL HG23 H 1 1.037 0.002033060091 . 2 . . . . A 5 VAL HG23 . 34943 1 29 . 1 . 1 6 6 ARG H H 1 7.808842105 0.001530846277 . 1 . . . . A 6 ARG H . 34943 1 30 . 1 . 1 6 6 ARG HA H 1 4.059529412 0.002789004609 . 1 . . . . A 6 ARG HA . 34943 1 31 . 1 . 1 6 6 ARG HB2 H 1 1.954125 0.001536025716 . 2 . . . . A 6 ARG HB2 . 34943 1 32 . 1 . 1 6 6 ARG HB3 H 1 1.98075 0.002680951324 . 2 . . . . A 6 ARG HB3 . 34943 1 33 . 1 . 1 6 6 ARG HG2 H 1 1.619 0.001603567451 . 2 . . . . A 6 ARG HG2 . 34943 1 34 . 1 . 1 6 6 ARG HG3 H 1 1.7535 0.003122498999 . 2 . . . . A 6 ARG HG3 . 34943 1 35 . 1 . 1 6 6 ARG HD2 H 1 3.217714286 0.004333071682 . 2 . . . . A 6 ARG HD2 . 34943 1 36 . 1 . 1 6 6 ARG HD3 H 1 3.297571429 0.001916629696 . 2 . . . . A 6 ARG HD3 . 34943 1 37 . 1 . 1 7 7 LEU H H 1 8.445642857 0.001230977711 . 1 . . . . A 7 LEU H . 34943 1 38 . 1 . 1 7 7 LEU HA H 1 4.1454 0.003006659276 . 1 . . . . A 7 LEU HA . 34943 1 39 . 1 . 1 7 7 LEU HB2 H 1 1.321 0.00240370085 . 2 . . . . A 7 LEU HB2 . 34943 1 40 . 1 . 1 7 7 LEU HB3 H 1 2.029 0.001095445114 . 2 . . . . A 7 LEU HB3 . 34943 1 41 . 1 . 1 7 7 LEU HG H 1 1.877545455 0.005678726431 . 1 . . . . A 7 LEU HG . 34943 1 42 . 1 . 1 7 7 LEU HD11 H 1 0.91525 0.002633913438 . 2 . . . . A 7 LEU HD11 . 34943 1 43 . 1 . 1 7 7 LEU HD12 H 1 0.91525 0.002633913438 . 2 . . . . A 7 LEU HD12 . 34943 1 44 . 1 . 1 7 7 LEU HD13 H 1 0.91525 0.002633913438 . 2 . . . . A 7 LEU HD13 . 34943 1 45 . 1 . 1 7 7 LEU HD21 H 1 0.91525 0.002633913438 . 2 . . . . A 7 LEU HD21 . 34943 1 46 . 1 . 1 7 7 LEU HD22 H 1 0.91525 0.002633913438 . 2 . . . . A 7 LEU HD22 . 34943 1 47 . 1 . 1 7 7 LEU HD23 H 1 0.91525 0.002633913438 . 2 . . . . A 7 LEU HD23 . 34943 1 48 . 1 . 1 8 8 TYR H H 1 9.361722222 0.001789026922 . 1 . . . . A 8 TYR H . 34943 1 49 . 1 . 1 8 8 TYR HA H 1 3.9935 0.002474873735 . 1 . . . . A 8 TYR HA . 34943 1 50 . 1 . 1 8 8 TYR HB2 H 1 3.2511 0.002754995463 . 2 . . . . A 8 TYR HB2 . 34943 1 51 . 1 . 1 8 8 TYR HB3 H 1 3.251333333 0.002884000748 . 2 . . . . A 8 TYR HB3 . 34943 1 52 . 1 . 1 8 8 TYR HD1 H 1 7.008545455 0.001103463115 . 3 . . . . A 8 TYR HD1 . 34943 1 53 . 1 . 1 8 8 TYR HD2 H 1 7.008545455 0.001103463115 . 3 . . . . A 8 TYR HD2 . 34943 1 54 . 1 . 1 8 8 TYR HE1 H 1 6.826954545 0.001551458927 . 3 . . . . A 8 TYR HE1 . 34943 1 55 . 1 . 1 8 8 TYR HE2 H 1 6.826954545 0.001551458927 . 3 . . . . A 8 TYR HE2 . 34943 1 56 . 1 . 1 9 9 ILE H H 1 8.476875 0.003079671251 . 1 . . . . A 9 ILE H . 34943 1 57 . 1 . 1 9 9 ILE HA H 1 3.7665 0.001802775639 . 1 . . . . A 9 ILE HA . 34943 1 58 . 1 . 1 9 9 ILE HB H 1 2.042214286 0.006108291454 . 1 . . . . A 9 ILE HB . 34943 1 59 . 1 . 1 9 9 ILE HG12 H 1 1.3295 0.002322252601 . 2 . . . . A 9 ILE HG12 . 34943 1 60 . 1 . 1 9 9 ILE HG13 H 1 1.967357143 0.002317854391 . 2 . . . . A 9 ILE HG13 . 34943 1 61 . 1 . 1 9 9 ILE HG21 H 1 0.951 0.004472135955 . 1 . . . . A 9 ILE HG21 . 34943 1 62 . 1 . 1 9 9 ILE HG22 H 1 0.951 0.004472135955 . 1 . . . . A 9 ILE HG22 . 34943 1 63 . 1 . 1 9 9 ILE HG23 H 1 0.951 0.004472135955 . 1 . . . . A 9 ILE HG23 . 34943 1 64 . 1 . 1 9 9 ILE HD11 H 1 0.9228888889 0.003446236093 . 1 . . . . A 9 ILE HD11 . 34943 1 65 . 1 . 1 9 9 ILE HD12 H 1 0.9228888889 0.003446236093 . 1 . . . . A 9 ILE HD12 . 34943 1 66 . 1 . 1 9 9 ILE HD13 H 1 0.9228888889 0.003446236093 . 1 . . . . A 9 ILE HD13 . 34943 1 67 . 1 . 1 10 10 GLN H H 1 7.585631579 0.001529035693 . 1 . . . . A 10 GLN H . 34943 1 68 . 1 . 1 10 10 GLN HA H 1 3.915076923 0.002200053792 . 1 . . . . A 10 GLN HA . 34943 1 69 . 1 . 1 10 10 GLN HB2 H 1 2.1522 0.002821347196 . 2 . . . . A 10 GLN HB2 . 34943 1 70 . 1 . 1 10 10 GLN HB3 H 1 2.237333333 0.008151346174 . 2 . . . . A 10 GLN HB3 . 34943 1 71 . 1 . 1 10 10 GLN HG2 H 1 2.38625 0.001198957881 . 2 . . . . A 10 GLN HG2 . 34943 1 72 . 1 . 1 10 10 GLN HG3 H 1 2.455875 0.002368411915 . 2 . . . . A 10 GLN HG3 . 34943 1 73 . 1 . 1 10 10 GLN HE21 H 1 7.881285714 0.001484614987 . 1 . . . . A 10 GLN HE21 . 34943 1 74 . 1 . 1 10 10 GLN HE22 H 1 7.036875 0.00078062475 . 1 . . . . A 10 GLN HE22 . 34943 1 75 . 1 . 1 11 11 TRP H H 1 8.269 0.003306559137 . 1 . . . . A 11 TRP H . 34943 1 76 . 1 . 1 11 11 TRP HA H 1 4.2381 0.004678675026 . 1 . . . . A 11 TRP HA . 34943 1 77 . 1 . 1 11 11 TRP HB2 H 1 3.093066667 0.002264705033 . 2 . . . . A 11 TRP HB2 . 34943 1 78 . 1 . 1 11 11 TRP HB3 H 1 3.533066667 0.01020762242 . 2 . . . . A 11 TRP HB3 . 34943 1 79 . 1 . 1 11 11 TRP HD1 H 1 6.952529412 0.001377023512 . 1 . . . . A 11 TRP HD1 . 34943 1 80 . 1 . 1 11 11 TRP HE1 H 1 9.598833333 0.001213351654 . 1 . . . . A 11 TRP HE1 . 34943 1 81 . 1 . 1 11 11 TRP HE3 H 1 6.906909091 0.001275969897 . 1 . . . . A 11 TRP HE3 . 34943 1 82 . 1 . 1 11 11 TRP HZ2 H 1 7.151764706 0.002015510788 . 1 . . . . A 11 TRP HZ2 . 34943 1 83 . 1 . 1 11 11 TRP HZ3 H 1 7.091692308 0.0008213137196 . 1 . . . . A 11 TRP HZ3 . 34943 1 84 . 1 . 1 11 11 TRP HH2 H 1 7.201294118 0.001176470587 . 1 . . . . A 11 TRP HH2 . 34943 1 85 . 1 . 1 12 12 LEU H H 1 8.597555556 0.00231474074 . 1 . . . . A 12 LEU H . 34943 1 86 . 1 . 1 12 12 LEU HA H 1 3.405090909 0.004144098662 . 1 . . . . A 12 LEU HA . 34943 1 87 . 1 . 1 12 12 LEU HB2 H 1 1.349230769 0.003141627363 . 2 . . . . A 12 LEU HB2 . 34943 1 88 . 1 . 1 12 12 LEU HB3 H 1 2.062083333 0.002628635049 . 2 . . . . A 12 LEU HB3 . 34943 1 89 . 1 . 1 12 12 LEU HG H 1 1.849583333 0.002660148283 . 1 . . . . A 12 LEU HG . 34943 1 90 . 1 . 1 12 12 LEU HD11 H 1 0.8568947368 0.001483052927 . 2 . . . . A 12 LEU HD11 . 34943 1 91 . 1 . 1 12 12 LEU HD12 H 1 0.8568947368 0.001483052927 . 2 . . . . A 12 LEU HD12 . 34943 1 92 . 1 . 1 12 12 LEU HD13 H 1 0.8568947368 0.001483052927 . 2 . . . . A 12 LEU HD13 . 34943 1 93 . 1 . 1 12 12 LEU HD21 H 1 1.048045455 0.002721584978 . 2 . . . . A 12 LEU HD21 . 34943 1 94 . 1 . 1 12 12 LEU HD22 H 1 1.048045455 0.002721584978 . 2 . . . . A 12 LEU HD22 . 34943 1 95 . 1 . 1 12 12 LEU HD23 H 1 1.048045455 0.002721584978 . 2 . . . . A 12 LEU HD23 . 34943 1 96 . 1 . 1 13 13 LYS H H 1 8.273538462 0.002499704121 . 1 . . . . A 13 LYS H . 34943 1 97 . 1 . 1 13 13 LYS HA H 1 3.929363636 0.003053246476 . 1 . . . . A 13 LYS HA . 34943 1 98 . 1 . 1 13 13 LYS HB2 H 1 1.955909091 0.00274539434 . 2 . . . . A 13 LYS HB2 . 34943 1 99 . 1 . 1 13 13 LYS HB3 H 1 1.955909091 0.00274539434 . 2 . . . . A 13 LYS HB3 . 34943 1 100 . 1 . 1 13 13 LYS HG2 H 1 1.436428571 0.001049781319 . 2 . . . . A 13 LYS HG2 . 34943 1 101 . 1 . 1 13 13 LYS HG3 H 1 1.436428571 0.001049781318 . 2 . . . . A 13 LYS HG3 . 34943 1 102 . 1 . 1 13 13 LYS HD2 H 1 1.579555556 0.001832491389 . 2 . . . . A 13 LYS HD2 . 34943 1 103 . 1 . 1 13 13 LYS HD3 H 1 1.6357 0.001187434209 . 2 . . . . A 13 LYS HD3 . 34943 1 104 . 1 . 1 13 13 LYS HE2 H 1 2.903 0.0000000596 . 2 . . . . A 13 LYS HE2 . 34943 1 105 . 1 . 1 13 13 LYS HE3 H 1 2.9565 0.0004999999994 . 2 . . . . A 13 LYS HE3 . 34943 1 106 . 1 . 1 14 14 ASP H H 1 7.968 0.001549193329 . 1 . . . . A 14 ASP H . 34943 1 107 . 1 . 1 14 14 ASP HA H 1 4.5295 0.001118033992 . 1 . . . . A 14 ASP HA . 34943 1 108 . 1 . 1 14 14 ASP HB2 H 1 2.745125 0.001690968658 . 2 . . . . A 14 ASP HB2 . 34943 1 109 . 1 . 1 14 14 ASP HB3 H 1 2.930625 0.001576190026 . 2 . . . . A 14 ASP HB3 . 34943 1 110 . 1 . 1 15 15 GLY H H 1 7.524666667 0.002867441754 . 1 . . . . A 15 GLY H . 34943 1 111 . 1 . 1 15 15 GLY HA2 H 1 3.44975 0.002586020108 . 2 . . . . A 15 GLY HA2 . 34943 1 112 . 1 . 1 15 15 GLY HA3 H 1 4.1762 0.001939071943 . 2 . . . . A 15 GLY HA3 . 34943 1 113 . 1 . 1 16 16 GLY H H 1 8.582666667 0.002624669292 . 1 . . . . A 16 GLY H . 34943 1 114 . 1 . 1 16 16 GLY HA2 H 1 0.5806666667 0.003543381938 . 2 . . . . A 16 GLY HA2 . 34943 1 115 . 1 . 1 16 16 GLY HA3 H 1 3.093444444 0.00206080411 . 2 . . . . A 16 GLY HA3 . 34943 1 116 . 1 . 1 17 17 PRO HA H 1 4.626 0.004618802153 . 1 . . . . A 17 PRO HA . 34943 1 117 . 1 . 1 17 17 PRO HB2 H 1 2.067714286 0.001277753129 . 2 . . . . A 17 PRO HB2 . 34943 1 118 . 1 . 1 17 17 PRO HB3 H 1 2.538 0.002070196678 . 2 . . . . A 17 PRO HB3 . 34943 1 119 . 1 . 1 17 17 PRO HG3 H 1 2.1806 0.002059126028 . 2 . . . . A 17 PRO HG3 . 34943 1 120 . 1 . 1 17 17 PRO HD2 H 1 3.428727273 0.004453617714 . 2 . . . . A 17 PRO HD2 . 34943 1 121 . 1 . 1 17 17 PRO HD3 H 1 3.832818182 0.003009626429 . 2 . . . . A 17 PRO HD3 . 34943 1 122 . 1 . 1 18 18 SER H H 1 7.683111111 0.002233305687 . 1 . . . . A 18 SER H . 34943 1 123 . 1 . 1 18 18 SER HA H 1 4.4794 0.003261901286 . 1 . . . . A 18 SER HA . 34943 1 124 . 1 . 1 18 18 SER HB2 H 1 3.908 0.008485281374 . 2 . . . . A 18 SER HB2 . 34943 1 125 . 1 . 1 18 18 SER HB3 H 1 3.95725 0.005309190145 . 2 . . . . A 18 SER HB3 . 34943 1 126 . 1 . 1 19 19 SER H H 1 8.23025 0.001089724738 . 1 . . . . A 19 SER H . 34943 1 127 . 1 . 1 19 19 SER HA H 1 4.124 0.0008164965842 . 1 . . . . A 19 SER HA . 34943 1 128 . 1 . 1 19 19 SER HB2 H 1 3.461 0.002549509757 . 2 . . . . A 19 SER HB2 . 34943 1 129 . 1 . 1 19 19 SER HB3 H 1 3.844222222 0.004516089208 . 2 . . . . A 19 SER HB3 . 34943 1 130 . 1 . 1 19 19 SER HG H 1 4.664 0.0025 . 1 . . . . A 19 SER HG . 34943 1 131 . 1 . 1 20 20 GLY H H 1 7.918571429 0.001590789822 . 1 . . . . A 20 GLY H . 34943 1 132 . 1 . 1 20 20 GLY HA2 H 1 3.783 0.002160246899 . 2 . . . . A 20 GLY HA2 . 34943 1 133 . 1 . 1 20 20 GLY HA3 H 1 4.307 0.0008164965799 . 2 . . . . A 20 GLY HA3 . 34943 1 134 . 1 . 1 21 21 ARG H H 1 8.164 0.002000000005 . 1 . . . . A 21 ARG H . 34943 1 135 . 1 . 1 21 21 ARG HA H 1 5.0645 0.002012461178 . 1 . . . . A 21 ARG HA . 34943 1 136 . 1 . 1 21 21 ARG HB2 H 1 1.8077 0.004290687591 . 2 . . . . A 21 ARG HB2 . 34943 1 137 . 1 . 1 21 21 ARG HB3 H 1 1.906 0.002915475947 . 2 . . . . A 21 ARG HB3 . 34943 1 138 . 1 . 1 21 21 ARG HG2 H 1 1.643111111 0.003572874487 . 2 . . . . A 21 ARG HG2 . 34943 1 139 . 1 . 1 21 21 ARG HG3 H 1 1.643111111 0.003572874487 . 2 . . . . A 21 ARG HG3 . 34943 1 140 . 1 . 1 21 21 ARG HD2 H 1 3.226 0.003055050464 . 2 . . . . A 21 ARG HD2 . 34943 1 141 . 1 . 1 21 21 ARG HD3 H 1 3.31 0.002748737083 . 2 . . . . A 21 ARG HD3 . 34943 1 142 . 1 . 1 21 21 ARG HE H 1 7.705 0.002280350848 . 1 . . . . A 21 ARG HE . 34943 1 143 . 1 . 1 22 22 PRO HA H 1 4.7705 0.001443375675 . 1 . . . . A 22 PRO HA . 34943 1 144 . 1 . 1 22 22 PRO HB2 H 1 1.76975 0.005606915373 . 2 . . . . A 22 PRO HB2 . 34943 1 145 . 1 . 1 22 22 PRO HB3 H 1 2.3335 0.002692582403 . 2 . . . . A 22 PRO HB3 . 34943 1 146 . 1 . 1 22 22 PRO HG2 H 1 1.929 0.002309401077 . 2 . . . . A 22 PRO HG2 . 34943 1 147 . 1 . 1 22 22 PRO HG3 H 1 1.997285714 0.001905952009 . 2 . . . . A 22 PRO HG3 . 34943 1 148 . 1 . 1 22 22 PRO HD2 H 1 3.649444444 0.001892154041 . 2 . . . . A 22 PRO HD2 . 34943 1 149 . 1 . 1 22 22 PRO HD3 H 1 3.8464 0.002939387692 . 2 . . . . A 22 PRO HD3 . 34943 1 150 . 1 . 1 23 23 PRO HA H 1 2.212461538 0.003028464567 . 1 . . . . A 23 PRO HA . 34943 1 151 . 1 . 1 23 23 PRO HB2 H 1 0.4958666667 0.002276449477 . 2 . . . . A 23 PRO HB2 . 34943 1 152 . 1 . 1 23 23 PRO HB3 H 1 1.421083333 0.002253084306 . 2 . . . . A 23 PRO HB3 . 34943 1 153 . 1 . 1 23 23 PRO HG2 H 1 1.6846 0.00438634244 . 2 . . . . A 23 PRO HG2 . 34943 1 154 . 1 . 1 23 23 PRO HG3 H 1 1.7651 0.004928488612 . 2 . . . . A 23 PRO HG3 . 34943 1 155 . 1 . 1 23 23 PRO HD2 H 1 3.486166667 0.00244381305 . 2 . . . . A 23 PRO HD2 . 34943 1 156 . 1 . 1 23 23 PRO HD3 H 1 3.529153846 0.002626672474 . 2 . . . . A 23 PRO HD3 . 34943 1 157 . 1 . 1 24 24 PRO HA H 1 4.197125 0.001165922382 . 1 . . . . A 24 PRO HA . 34943 1 158 . 1 . 1 24 24 PRO HB2 H 1 1.934923077 0.004921874853 . 2 . . . . A 24 PRO HB2 . 34943 1 159 . 1 . 1 24 24 PRO HB3 H 1 2.244666667 0.002211083194 . 2 . . . . A 24 PRO HB3 . 34943 1 160 . 1 . 1 24 24 PRO HG2 H 1 1.797428571 0.00317837078 . 2 . . . . A 24 PRO HG2 . 34943 1 161 . 1 . 1 24 24 PRO HG3 H 1 1.8627 0.002647640459 . 2 . . . . A 24 PRO HG3 . 34943 1 162 . 1 . 1 24 24 PRO HD2 H 1 2.775705882 0.002051246561 . 2 . . . . A 24 PRO HD2 . 34943 1 163 . 1 . 1 24 24 PRO HD3 H 1 2.948111111 0.002401131421 . 2 . . . . A 24 PRO HD3 . 34943 1 164 . 1 . 1 25 25 CYS H H 1 7.580384615 0.001820332243 . 1 . . . . A 25 CYS H . 34943 1 165 . 1 . 1 25 25 CYS HA H 1 4.1322 0.003249615362 . 1 . . . . A 25 CYS HA . 34943 1 166 . 1 . 1 25 25 CYS HB2 H 1 3.3025 0.004177319714 . 2 . . . . A 25 CYS HB2 . 34943 1 167 . 1 . 1 25 25 CYS HB3 H 1 3.733125 0.002315032398 . 2 . . . . A 25 CYS HB3 . 34943 1 stop_ save_