data_34945 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34945 _Entry.Title ; Trp-cage fortified Tc5b-Exenatide chimera with disulfide bond cyclization (Ex-4-Tc5bCC) at 310K ; _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. . . . 34945 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 34945 'Disulfide bond' . 34945 Exenatide . 34945 'GLP-1R ligand' . 34945 Miniprotein . 34945 'Trp-Cage DE NOVO PROTEIN' . 34945 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34945 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 168 34945 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' 34945 1 . . 2024-09-16 2024-08-06 original author 'original release' 34945 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9GDU 'BMRB Entry Tracking System' 34945 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34945 _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. . . . 34945 1 2 Pal Straner P. . . . 34945 1 3 Nora Taricska N. . . . 34945 1 4 Zsolt Fazekas Z. . . . 34945 1 5 Dora Menyhard D. K. . . 34945 1 6 Andras Perczel A. . . . 34945 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34945 _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 . . . . . . 34945 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 . . . . . . . . . . . . 34945 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34945 _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 . 34945 1 2 . GLU . 34945 1 3 . GLU . 34945 1 4 . CYS . 34945 1 5 . VAL . 34945 1 6 . ARG . 34945 1 7 . LEU . 34945 1 8 . TYR . 34945 1 9 . ILE . 34945 1 10 . GLN . 34945 1 11 . TRP . 34945 1 12 . LEU . 34945 1 13 . LYS . 34945 1 14 . ASP . 34945 1 15 . GLY . 34945 1 16 . GLY . 34945 1 17 . PRO . 34945 1 18 . SER . 34945 1 19 . SER . 34945 1 20 . GLY . 34945 1 21 . ARG . 34945 1 22 . PRO . 34945 1 23 . PRO . 34945 1 24 . PRO . 34945 1 25 . CYS . 34945 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 34945 1 . GLU 2 2 34945 1 . GLU 3 3 34945 1 . CYS 4 4 34945 1 . VAL 5 5 34945 1 . ARG 6 6 34945 1 . LEU 7 7 34945 1 . TYR 8 8 34945 1 . ILE 9 9 34945 1 . GLN 10 10 34945 1 . TRP 11 11 34945 1 . LEU 12 12 34945 1 . LYS 13 13 34945 1 . ASP 14 14 34945 1 . GLY 15 15 34945 1 . GLY 16 16 34945 1 . PRO 17 17 34945 1 . SER 18 18 34945 1 . SER 19 19 34945 1 . GLY 20 20 34945 1 . ARG 21 21 34945 1 . PRO 22 22 34945 1 . PRO 23 23 34945 1 . PRO 24 24 34945 1 . CYS 25 25 34945 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 34945 _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 . . . . . . . . . . . . . 34945 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 34945 _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 . . . . . . . . . . 34945 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34945 _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 . . . . 34945 1 2 'sodium azide' 'natural abundance' . . . . . . 1 . . % . . . . 34945 1 3 DSS 'natural abundance' . . . . . . 1 . . % . . . . 34945 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 34945 _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 34945 1 pressure 1 . atm 34945 1 temperature 310 . K 34945 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34945 _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 . . 34945 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34945 1 'peak picking' . 34945 1 refinement . 34945 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34945 _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.' . . 34945 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34945 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 34945 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34945 _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 III' . 700 . . . 34945 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 34945 _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 . . . . . . . . . . . . . . . . . 34945 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34945 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34945 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 34945 _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 . . . . . 34945 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 34945 _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' . . . 34945 1 2 '2D 1H-1H TOCSY' . . . 34945 1 3 '2D 1H-1H NOESY' . . . 34945 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 3.981333333 0.0009428090429 . 1 . . . . A 1 GLU HA . 34945 1 2 . 1 . 1 1 1 GLU HB2 H 1 2.051666667 0.0004714045205 . 2 . . . . A 1 GLU HB2 . 34945 1 3 . 1 . 1 1 1 GLU HB3 H 1 2.116 0 . 2 . . . . A 1 GLU HB3 . 34945 1 4 . 1 . 1 1 1 GLU HG2 H 1 2.356 0 . 2 . . . . A 1 GLU HG2 . 34945 1 5 . 1 . 1 1 1 GLU HG3 H 1 2.356 0 . 2 . . . . A 1 GLU HG3 . 34945 1 6 . 1 . 1 2 2 GLU HA H 1 4.3072 0.001326649917 . 1 . . . . A 2 GLU HA . 34945 1 7 . 1 . 1 2 2 GLU HB2 H 1 2.001111111 0.001728483243 . 2 . . . . A 2 GLU HB2 . 34945 1 8 . 1 . 1 2 2 GLU HB3 H 1 2.148428571 0.001049781319 . 2 . . . . A 2 GLU HB3 . 34945 1 9 . 1 . 1 2 2 GLU HG2 H 1 2.3296 0.009057593499 . 2 . . . . A 2 GLU HG2 . 34945 1 10 . 1 . 1 2 2 GLU HG3 H 1 2.353125 0.001763341997 . 2 . . . . A 2 GLU HG3 . 34945 1 11 . 1 . 1 3 3 GLU H H 1 8.8492 0.002315167381 . 1 . . . . A 3 GLU H . 34945 1 12 . 1 . 1 3 3 GLU HA H 1 4.2062 0.002712931994 . 1 . . . . A 3 GLU HA . 34945 1 13 . 1 . 1 3 3 GLU HB2 H 1 2.091 0.000816496581 . 2 . . . . A 3 GLU HB2 . 34945 1 14 . 1 . 1 3 3 GLU HB3 H 1 2.091 0.000816496581 . 2 . . . . A 3 GLU HB3 . 34945 1 15 . 1 . 1 3 3 GLU HG2 H 1 2.318333333 0.0004714045215 . 2 . . . . A 3 GLU HG2 . 34945 1 16 . 1 . 1 3 3 GLU HG3 H 1 2.318333333 0.0004714045215 . 2 . . . . A 3 GLU HG3 . 34945 1 17 . 1 . 1 4 4 CYS H H 1 8.605666667 0.00205480467 . 1 . . . . A 4 CYS H . 34945 1 18 . 1 . 1 4 4 CYS HA H 1 4.431125 0.001763341996 . 1 . . . . A 4 CYS HA . 34945 1 19 . 1 . 1 4 4 CYS HB2 H 1 2.91775 0.0004330127034 . 2 . . . . A 4 CYS HB2 . 34945 1 20 . 1 . 1 4 4 CYS HB3 H 1 3.3792 0.0007483314775 . 2 . . . . A 4 CYS HB3 . 34945 1 21 . 1 . 1 5 5 VAL H H 1 7.7716 0.001019803893 . 1 . . . . A 5 VAL H . 34945 1 22 . 1 . 1 5 5 VAL HA H 1 3.727 0.002860387767 . 1 . . . . A 5 VAL HA . 34945 1 23 . 1 . 1 5 5 VAL HB H 1 2.160285714 0.001030157508 . 1 . . . . A 5 VAL HB . 34945 1 24 . 1 . 1 5 5 VAL HG11 H 1 0.9867857143 0.004003187505 . 2 . . . . A 5 VAL HG11 . 34945 1 25 . 1 . 1 5 5 VAL HG12 H 1 0.9867857143 0.004003187505 . 2 . . . . A 5 VAL HG12 . 34945 1 26 . 1 . 1 5 5 VAL HG13 H 1 0.9867857143 0.004003187505 . 2 . . . . A 5 VAL HG13 . 34945 1 27 . 1 . 1 5 5 VAL HG21 H 1 1.0316 0.005225578118 . 2 . . . . A 5 VAL HG21 . 34945 1 28 . 1 . 1 5 5 VAL HG22 H 1 1.0316 0.005225578118 . 2 . . . . A 5 VAL HG22 . 34945 1 29 . 1 . 1 5 5 VAL HG23 H 1 1.0316 0.005225578118 . 2 . . . . A 5 VAL HG23 . 34945 1 30 . 1 . 1 6 6 ARG H H 1 7.68 0.001183215949 . 1 . . . . A 6 ARG H . 34945 1 31 . 1 . 1 6 6 ARG HA H 1 4.0588 0.002833137249 . 1 . . . . A 6 ARG HA . 34945 1 32 . 1 . 1 6 6 ARG HB2 H 1 1.954875 0.004702060719 . 2 . . . . A 6 ARG HB2 . 34945 1 33 . 1 . 1 6 6 ARG HB3 H 1 1.977875 0.004166458328 . 2 . . . . A 6 ARG HB3 . 34945 1 34 . 1 . 1 6 6 ARG HG2 H 1 1.630142857 0.001641303613 . 2 . . . . A 6 ARG HG2 . 34945 1 35 . 1 . 1 6 6 ARG HG3 H 1 1.75975 0.004866980583 . 2 . . . . A 6 ARG HG3 . 34945 1 36 . 1 . 1 6 6 ARG HD2 H 1 3.236 0.0005345224824 . 2 . . . . A 6 ARG HD2 . 34945 1 37 . 1 . 1 6 6 ARG HD3 H 1 3.285285714 0.001030157508 . 2 . . . . A 6 ARG HD3 . 34945 1 38 . 1 . 1 7 7 LEU H H 1 8.247428571 0.000728431356 . 1 . . . . A 7 LEU H . 34945 1 39 . 1 . 1 7 7 LEU HA H 1 4.1456 0.001113552872 . 1 . . . . A 7 LEU HA . 34945 1 40 . 1 . 1 7 7 LEU HB2 H 1 1.3422 0.0008717797889 . 2 . . . . A 7 LEU HB2 . 34945 1 41 . 1 . 1 7 7 LEU HB3 H 1 2.0215 0.0025 . 2 . . . . A 7 LEU HB3 . 34945 1 42 . 1 . 1 7 7 LEU HG H 1 1.873833333 0.007733405172 . 1 . . . . A 7 LEU HG . 34945 1 43 . 1 . 1 7 7 LEU HD11 H 1 0.9077142857 0.005118992248 . 2 . . . . A 7 LEU HD11 . 34945 1 44 . 1 . 1 7 7 LEU HD12 H 1 0.9077142857 0.005118992248 . 2 . . . . A 7 LEU HD12 . 34945 1 45 . 1 . 1 7 7 LEU HD13 H 1 0.9077142857 0.005118992248 . 2 . . . . A 7 LEU HD13 . 34945 1 46 . 1 . 1 7 7 LEU HD21 H 1 0.9077142857 0.005118992248 . 2 . . . . A 7 LEU HD21 . 34945 1 47 . 1 . 1 7 7 LEU HD22 H 1 0.9077142857 0.005118992248 . 2 . . . . A 7 LEU HD22 . 34945 1 48 . 1 . 1 7 7 LEU HD23 H 1 0.9077142857 0.005118992248 . 2 . . . . A 7 LEU HD23 . 34945 1 49 . 1 . 1 8 8 TYR H H 1 9.258722222 0.001192828351 . 1 . . . . A 8 TYR H . 34945 1 50 . 1 . 1 8 8 TYR HA H 1 4.010285714 0.002657296461 . 1 . . . . A 8 TYR HA . 34945 1 51 . 1 . 1 8 8 TYR HB2 H 1 3.238 0.002851899952 . 2 . . . . A 8 TYR HB2 . 34945 1 52 . 1 . 1 8 8 TYR HB3 H 1 3.238 0.002851899951 . 2 . . . . A 8 TYR HB3 . 34945 1 53 . 1 . 1 8 8 TYR HD1 H 1 7.001037037 0.001621190267 . 3 . . . . A 8 TYR HD1 . 34945 1 54 . 1 . 1 8 8 TYR HD2 H 1 7.001037037 0.001621190267 . 3 . . . . A 8 TYR HD2 . 34945 1 55 . 1 . 1 8 8 TYR HE1 H 1 6.817294118 0.00199306757 . 3 . . . . A 8 TYR HE1 . 34945 1 56 . 1 . 1 8 8 TYR HE2 H 1 6.817294118 0.00199306757 . 3 . . . . A 8 TYR HE2 . 34945 1 57 . 1 . 1 9 9 ILE H H 1 8.4109375 0.00134483968 . 1 . . . . A 9 ILE H . 34945 1 58 . 1 . 1 9 9 ILE HA H 1 3.772705882 0.002864893097 . 1 . . . . A 9 ILE HA . 34945 1 59 . 1 . 1 9 9 ILE HB H 1 2.047363636 0.006595766235 . 1 . . . . A 9 ILE HB . 34945 1 60 . 1 . 1 9 9 ILE HG12 H 1 1.345818182 0.002516064091 . 2 . . . . A 9 ILE HG12 . 34945 1 61 . 1 . 1 9 9 ILE HG13 H 1 1.9326875 0.004831132761 . 2 . . . . A 9 ILE HG13 . 34945 1 62 . 1 . 1 9 9 ILE HG21 H 1 0.9472352941 0.003020117095 . 1 . . . . A 9 ILE HG21 . 34945 1 63 . 1 . 1 9 9 ILE HG22 H 1 0.9472352941 0.003020117095 . 1 . . . . A 9 ILE HG22 . 34945 1 64 . 1 . 1 9 9 ILE HG23 H 1 0.9472352941 0.003020117095 . 1 . . . . A 9 ILE HG23 . 34945 1 65 . 1 . 1 9 9 ILE HD11 H 1 0.9194666667 0.00744640107 . 1 . . . . A 9 ILE HD11 . 34945 1 66 . 1 . 1 9 9 ILE HD12 H 1 0.9194666667 0.00744640107 . 1 . . . . A 9 ILE HD12 . 34945 1 67 . 1 . 1 9 9 ILE HD13 H 1 0.9194666667 0.00744640107 . 1 . . . . A 9 ILE HD13 . 34945 1 68 . 1 . 1 10 10 GLN H H 1 7.554888889 0.00132869565 . 1 . . . . A 10 GLN H . 34945 1 69 . 1 . 1 10 10 GLN HA H 1 3.910416667 0.0007592027922 . 1 . . . . A 10 GLN HA . 34945 1 70 . 1 . 1 10 10 GLN HB2 H 1 2.175875 0.004539754949 . 2 . . . . A 10 GLN HB2 . 34945 1 71 . 1 . 1 10 10 GLN HB3 H 1 2.240285714 0.001484614978 . 2 . . . . A 10 GLN HB3 . 34945 1 72 . 1 . 1 10 10 GLN HG2 H 1 2.412142857 0.005329930888 . 2 . . . . A 10 GLN HG2 . 34945 1 73 . 1 . 1 10 10 GLN HG3 H 1 2.442142857 0.003757984697 . 2 . . . . A 10 GLN HG3 . 34945 1 74 . 1 . 1 10 10 GLN HE21 H 1 7.7368 0.001469693844 . 1 . . . . A 10 GLN HE21 . 34945 1 75 . 1 . 1 10 10 GLN HE22 H 1 6.878 0.04473253849 . 1 . . . . A 10 GLN HE22 . 34945 1 76 . 1 . 1 11 11 TRP H H 1 8.188882353 0.001022243951 . 1 . . . . A 11 TRP H . 34945 1 77 . 1 . 1 11 11 TRP HA H 1 4.243375 0.001576190026 . 1 . . . . A 11 TRP HA . 34945 1 78 . 1 . 1 11 11 TRP HB2 H 1 3.0915 0.03247178262 . 2 . . . . A 11 TRP HB2 . 34945 1 79 . 1 . 1 11 11 TRP HB3 H 1 3.540857143 0.005865847191 . 2 . . . . A 11 TRP HB3 . 34945 1 80 . 1 . 1 11 11 TRP HD1 H 1 6.9696875 0.001894688297 . 1 . . . . A 11 TRP HD1 . 34945 1 81 . 1 . 1 11 11 TRP HE1 H 1 9.536692308 0.001976189624 . 1 . . . . A 11 TRP HE1 . 34945 1 82 . 1 . 1 11 11 TRP HE3 H 1 6.97025 0.002919046648 . 1 . . . . A 11 TRP HE3 . 34945 1 83 . 1 . 1 11 11 TRP HZ2 H 1 7.170133333 0.001820866702 . 1 . . . . A 11 TRP HZ2 . 34945 1 84 . 1 . 1 11 11 TRP HZ3 H 1 7.0669 0.0009433981146 . 1 . . . . A 11 TRP HZ3 . 34945 1 85 . 1 . 1 11 11 TRP HH2 H 1 7.188230769 0.003016718696 . 1 . . . . A 11 TRP HH2 . 34945 1 86 . 1 . 1 12 12 LEU H H 1 8.569210526 0.0008931875089 . 1 . . . . A 12 LEU H . 34945 1 87 . 1 . 1 12 12 LEU HA H 1 3.389181818 0.003185711904 . 1 . . . . A 12 LEU HA . 34945 1 88 . 1 . 1 12 12 LEU HB2 H 1 1.369363636 0.000481045693 . 2 . . . . A 12 LEU HB2 . 34945 1 89 . 1 . 1 12 12 LEU HB3 H 1 2.045636364 0.003310389356 . 2 . . . . A 12 LEU HB3 . 34945 1 90 . 1 . 1 12 12 LEU HG H 1 1.843416667 0.004172495923 . 1 . . . . A 12 LEU HG . 34945 1 91 . 1 . 1 12 12 LEU HD11 H 1 0.8476666667 0.001583646586 . 2 . . . . A 12 LEU HD11 . 34945 1 92 . 1 . 1 12 12 LEU HD12 H 1 0.8476666667 0.001583646586 . 2 . . . . A 12 LEU HD12 . 34945 1 93 . 1 . 1 12 12 LEU HD13 H 1 0.8476666667 0.001583646586 . 2 . . . . A 12 LEU HD13 . 34945 1 94 . 1 . 1 12 12 LEU HD21 H 1 1.020166667 0.0045 . 2 . . . . A 12 LEU HD21 . 34945 1 95 . 1 . 1 12 12 LEU HD22 H 1 1.020166667 0.0045 . 2 . . . . A 12 LEU HD22 . 34945 1 96 . 1 . 1 12 12 LEU HD23 H 1 1.020166667 0.0045 . 2 . . . . A 12 LEU HD23 . 34945 1 97 . 1 . 1 13 13 LYS H H 1 8.2889375 0.001143937827 . 1 . . . . A 13 LYS H . 34945 1 98 . 1 . 1 13 13 LYS HA H 1 3.927333333 0.006377042157 . 1 . . . . A 13 LYS HA . 34945 1 99 . 1 . 1 13 13 LYS HB2 H 1 1.938909091 0.001504813214 . 2 . . . . A 13 LYS HB2 . 34945 1 100 . 1 . 1 13 13 LYS HB3 H 1 1.938909091 0.001504813214 . 2 . . . . A 13 LYS HB3 . 34945 1 101 . 1 . 1 13 13 LYS HG2 H 1 1.4415 0.001118033989 . 2 . . . . A 13 LYS HG2 . 34945 1 102 . 1 . 1 13 13 LYS HG3 H 1 1.4415 0.001118033989 . 2 . . . . A 13 LYS HG3 . 34945 1 103 . 1 . 1 13 13 LYS HD2 H 1 1.579625 0.001218349293 . 2 . . . . A 13 LYS HD2 . 34945 1 104 . 1 . 1 13 13 LYS HD3 H 1 1.6264 0.003411744422 . 2 . . . . A 13 LYS HD3 . 34945 1 105 . 1 . 1 13 13 LYS HE2 H 1 2.927 0.002886751346 . 2 . . . . A 13 LYS HE2 . 34945 1 106 . 1 . 1 13 13 LYS HE3 H 1 2.927 0.002886751346 . 2 . . . . A 13 LYS HE3 . 34945 1 107 . 1 . 1 14 14 ASP H H 1 7.852222222 0.001133115432 . 1 . . . . A 14 ASP H . 34945 1 108 . 1 . 1 14 14 ASP HA H 1 4.56675 0.001479019944 . 1 . . . . A 14 ASP HA . 34945 1 109 . 1 . 1 14 14 ASP HB2 H 1 2.7189 0.005647123161 . 2 . . . . A 14 ASP HB2 . 34945 1 110 . 1 . 1 14 14 ASP HB3 H 1 2.8925 0.005852349955 . 2 . . . . A 14 ASP HB3 . 34945 1 111 . 1 . 1 15 15 GLY H H 1 7.478636364 0.0174630661 . 1 . . . . A 15 GLY H . 34945 1 112 . 1 . 1 15 15 GLY HA2 H 1 3.46275 0.003832427429 . 2 . . . . A 15 GLY HA2 . 34945 1 113 . 1 . 1 15 15 GLY HA3 H 1 4.164333333 0.001699673173 . 2 . . . . A 15 GLY HA3 . 34945 1 114 . 1 . 1 16 16 GLY H H 1 8.4755 0.001118033975 . 1 . . . . A 16 GLY H . 34945 1 115 . 1 . 1 16 16 GLY HA2 H 1 0.7356428571 0.002223483202 . 2 . . . . A 16 GLY HA2 . 34945 1 116 . 1 . 1 16 16 GLY HA3 H 1 3.01675 0.001479019947 . 2 . . . . A 16 GLY HA3 . 34945 1 117 . 1 . 1 17 17 PRO HA H 1 4.586777778 0.00449141843 . 1 . . . . A 17 PRO HA . 34945 1 118 . 1 . 1 17 17 PRO HB2 H 1 2.0525 0.002291287847 . 2 . . . . A 17 PRO HB2 . 34945 1 119 . 1 . 1 17 17 PRO HB3 H 1 2.530142857 0.002294625486 . 2 . . . . A 17 PRO HB3 . 34945 1 120 . 1 . 1 17 17 PRO HG2 H 1 2.150875 0.0005994789411 . 2 . . . . A 17 PRO HG2 . 34945 1 121 . 1 . 1 17 17 PRO HG3 H 1 2.150875 0.0005994789411 . 2 . . . . A 17 PRO HG3 . 34945 1 122 . 1 . 1 17 17 PRO HD2 H 1 3.331090909 0.01897584371 . 2 . . . . A 17 PRO HD2 . 34945 1 123 . 1 . 1 17 17 PRO HD3 H 1 3.7913 0.004539823785 . 2 . . . . A 17 PRO HD3 . 34945 1 124 . 1 . 1 18 18 SER H H 1 7.614666667 0.001247219126 . 1 . . . . A 18 SER H . 34945 1 125 . 1 . 1 18 18 SER HA H 1 4.45825 0.001089724735 . 1 . . . . A 18 SER HA . 34945 1 126 . 1 . 1 18 18 SER HB2 H 1 3.9046 0.001743559577 . 2 . . . . A 18 SER HB2 . 34945 1 127 . 1 . 1 18 18 SER HB3 H 1 3.944 0.003391164992 . 2 . . . . A 18 SER HB3 . 34945 1 128 . 1 . 1 19 19 SER H H 1 8.14775 0.001198957876 . 1 . . . . A 19 SER H . 34945 1 129 . 1 . 1 19 19 SER HA H 1 4.151333333 0.0009428090391 . 1 . . . . A 19 SER HA . 34945 1 130 . 1 . 1 19 19 SER HB2 H 1 3.493636364 0.006138888369 . 2 . . . . A 19 SER HB2 . 34945 1 131 . 1 . 1 19 19 SER HB3 H 1 3.866222222 0.002199887764 . 2 . . . . A 19 SER HB3 . 34945 1 132 . 1 . 1 19 19 SER HG H 1 4.654333333 0.003399346342 . 1 . . . . A 19 SER HG . 34945 1 133 . 1 . 1 20 20 GLY H H 1 7.82375 0.001479019942 . 1 . . . . A 20 GLY H . 34945 1 134 . 1 . 1 20 20 GLY HA2 H 1 3.785333333 0.000942809041 . 2 . . . . A 20 GLY HA2 . 34945 1 135 . 1 . 1 20 20 GLY HA3 H 1 4.292666667 0.001885618083 . 2 . . . . A 20 GLY HA3 . 34945 1 136 . 1 . 1 21 21 ARG H H 1 8.0925 0.002565800722 . 1 . . . . A 21 ARG H . 34945 1 137 . 1 . 1 21 21 ARG HA H 1 5.01675 0.001299038103 . 1 . . . . A 21 ARG HA . 34945 1 138 . 1 . 1 21 21 ARG HB2 H 1 1.7991 0.008419619944 . 2 . . . . A 21 ARG HB2 . 34945 1 139 . 1 . 1 21 21 ARG HB3 H 1 1.8828 0.001989974875 . 2 . . . . A 21 ARG HB3 . 34945 1 140 . 1 . 1 21 21 ARG HG2 H 1 1.656444444 0.002216659705 . 2 . . . . A 21 ARG HG2 . 34945 1 141 . 1 . 1 21 21 ARG HG3 H 1 1.656444444 0.002216659705 . 2 . . . . A 21 ARG HG3 . 34945 1 142 . 1 . 1 21 21 ARG HD2 H 1 3.243714286 0.001979486637 . 2 . . . . A 21 ARG HD2 . 34945 1 143 . 1 . 1 21 21 ARG HD3 H 1 3.311857143 0.0009897433187 . 2 . . . . A 21 ARG HD3 . 34945 1 144 . 1 . 1 22 22 PRO HA H 1 4.7465 0.002061552813 . 1 . . . . A 22 PRO HA . 34945 1 145 . 1 . 1 22 22 PRO HB2 H 1 1.7775 0.0007071067819 . 2 . . . . A 22 PRO HB2 . 34945 1 146 . 1 . 1 22 22 PRO HB3 H 1 2.311571429 0.002381904571 . 2 . . . . A 22 PRO HB3 . 34945 1 147 . 1 . 1 22 22 PRO HG2 H 1 1.932166667 0.000372677995 . 2 . . . . A 22 PRO HG2 . 34945 1 148 . 1 . 1 22 22 PRO HG3 H 1 2.0015 0.001802775638 . 2 . . . . A 22 PRO HG3 . 34945 1 149 . 1 . 1 22 22 PRO HD2 H 1 3.641666667 0.002494438257 . 2 . . . . A 22 PRO HD2 . 34945 1 150 . 1 . 1 22 22 PRO HD3 H 1 3.845111111 0.002182986968 . 2 . . . . A 22 PRO HD3 . 34945 1 151 . 1 . 1 23 23 PRO HA H 1 2.275615385 0.001777572309 . 1 . . . . A 23 PRO HA . 34945 1 152 . 1 . 1 23 23 PRO HB2 H 1 0.5805333333 0.002729265265 . 2 . . . . A 23 PRO HB2 . 34945 1 153 . 1 . 1 23 23 PRO HB3 H 1 1.424818182 0.002622219109 . 2 . . . . A 23 PRO HB3 . 34945 1 154 . 1 . 1 23 23 PRO HG2 H 1 1.651333333 0.005944184833 . 2 . . . . A 23 PRO HG2 . 34945 1 155 . 1 . 1 23 23 PRO HG3 H 1 1.780666667 0.005656854249 . 2 . . . . A 23 PRO HG3 . 34945 1 156 . 1 . 1 23 23 PRO HD2 H 1 3.467545455 0.003257540522 . 2 . . . . A 23 PRO HD2 . 34945 1 157 . 1 . 1 23 23 PRO HD3 H 1 3.514833333 0.002192157739 . 2 . . . . A 23 PRO HD3 . 34945 1 158 . 1 . 1 24 24 PRO HA H 1 4.190714286 0.0004517539562 . 1 . . . . A 24 PRO HA . 34945 1 159 . 1 . 1 24 24 PRO HB2 H 1 1.909125 0.005882973313 . 2 . . . . A 24 PRO HB2 . 34945 1 160 . 1 . 1 24 24 PRO HB3 H 1 2.21175 0.005539629952 . 2 . . . . A 24 PRO HB3 . 34945 1 161 . 1 . 1 24 24 PRO HG2 H 1 1.79925 0.005425633603 . 2 . . . . A 24 PRO HG2 . 34945 1 162 . 1 . 1 24 24 PRO HG3 H 1 1.8190625 0.01045507502 . 2 . . . . A 24 PRO HG3 . 34945 1 163 . 1 . 1 24 24 PRO HD2 H 1 2.739133333 0.005524088663 . 2 . . . . A 24 PRO HD2 . 34945 1 164 . 1 . 1 24 24 PRO HD3 H 1 2.908882353 0.006258005254 . 2 . . . . A 24 PRO HD3 . 34945 1 165 . 1 . 1 25 25 CYS H H 1 7.425142857 0.001551825783 . 1 . . . . A 25 CYS H . 34945 1 166 . 1 . 1 25 25 CYS HA H 1 4.154333333 0.004027681992 . 1 . . . . A 25 CYS HA . 34945 1 167 . 1 . 1 25 25 CYS HB2 H 1 3.284857143 0.0006388765675 . 2 . . . . A 25 CYS HB2 . 34945 1 168 . 1 . 1 25 25 CYS HB3 H 1 3.7006 0.0007999999987 . 2 . . . . A 25 CYS HB3 . 34945 1 stop_ save_