data_34944 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34944 _Entry.Title ; Trp-cage fortified Tc5b-Exenatide chimera with disulfide bond cyclization (Ex-4-Tc5bCC) at 299K ; _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. . . . 34944 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 34944 'Disulfide bond' . 34944 Exenatide . 34944 'GLP-1R ligand' . 34944 Miniprotein . 34944 'Trp-Cage DE NOVO PROTEIN' . 34944 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34944 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 167 34944 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' 34944 1 . . 2024-09-16 2024-08-06 original author 'original release' 34944 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9GDT 'BMRB Entry Tracking System' 34944 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34944 _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. . . . 34944 1 2 Pal Straner P. . . . 34944 1 3 Nora Taricska N. . . . 34944 1 4 Zsolt Fazekas Z. . . . 34944 1 5 Dora Menyhard D. K. . . 34944 1 6 Andras Perczel A. . . . 34944 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34944 _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 . . . . . . 34944 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 . . . . . . . . . . . . 34944 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34944 _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 . 34944 1 2 . GLU . 34944 1 3 . GLU . 34944 1 4 . CYS . 34944 1 5 . VAL . 34944 1 6 . ARG . 34944 1 7 . LEU . 34944 1 8 . TYR . 34944 1 9 . ILE . 34944 1 10 . GLN . 34944 1 11 . TRP . 34944 1 12 . LEU . 34944 1 13 . LYS . 34944 1 14 . ASP . 34944 1 15 . GLY . 34944 1 16 . GLY . 34944 1 17 . PRO . 34944 1 18 . SER . 34944 1 19 . SER . 34944 1 20 . GLY . 34944 1 21 . ARG . 34944 1 22 . PRO . 34944 1 23 . PRO . 34944 1 24 . PRO . 34944 1 25 . CYS . 34944 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 34944 1 . GLU 2 2 34944 1 . GLU 3 3 34944 1 . CYS 4 4 34944 1 . VAL 5 5 34944 1 . ARG 6 6 34944 1 . LEU 7 7 34944 1 . TYR 8 8 34944 1 . ILE 9 9 34944 1 . GLN 10 10 34944 1 . TRP 11 11 34944 1 . LEU 12 12 34944 1 . LYS 13 13 34944 1 . ASP 14 14 34944 1 . GLY 15 15 34944 1 . GLY 16 16 34944 1 . PRO 17 17 34944 1 . SER 18 18 34944 1 . SER 19 19 34944 1 . GLY 20 20 34944 1 . ARG 21 21 34944 1 . PRO 22 22 34944 1 . PRO 23 23 34944 1 . PRO 24 24 34944 1 . CYS 25 25 34944 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 34944 _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 . . . . . . . . . . . . . 34944 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 34944 _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 . . . . . . . . . . 34944 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34944 _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 . . . . 34944 1 2 'sodium azide' 'natural abundance' . . . . . . 1 . . % . . . . 34944 1 3 DSS 'natural abundance' . . . . . . 1 . . % . . . . 34944 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 34944 _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 34944 1 pressure 1 . atm 34944 1 temperature 299 . K 34944 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34944 _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 . . 34944 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34944 1 'peak picking' . 34944 1 refinement . 34944 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34944 _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.' . . 34944 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34944 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 34944 _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 34944 _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 . . . 34944 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 34944 _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 . . . . . . . . . . . . . . . . . 34944 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34944 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34944 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 34944 _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 . . . . . 34944 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 34944 _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' . . . 34944 1 2 '2D 1H-1H TOCSY' . . . 34944 1 3 '2D 1H-1H NOESY' . . . 34944 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 3.963333333 0.0004714045158 . 1 . . . . A 1 GLU HA . 34944 1 2 . 1 . 1 1 1 GLU HB2 H 1 2.0505 0.0015 . 2 . . . . A 1 GLU HB2 . 34944 1 3 . 1 . 1 1 1 GLU HB3 H 1 2.0995 0.0005000000003 . 2 . . . . A 1 GLU HB3 . 34944 1 4 . 1 . 1 1 1 GLU HG2 H 1 2.349333333 0.0004714045205 . 2 . . . . A 1 GLU HG2 . 34944 1 5 . 1 . 1 1 1 GLU HG3 H 1 2.349333333 0.0004714045177 . 2 . . . . A 1 GLU HG3 . 34944 1 6 . 1 . 1 2 2 GLU HA H 1 4.2965 0.001607275128 . 1 . . . . A 2 GLU HA . 34944 1 7 . 1 . 1 2 2 GLU HB2 H 1 2.0009 0.001513274595 . 2 . . . . A 2 GLU HB2 . 34944 1 8 . 1 . 1 2 2 GLU HB3 H 1 2.151666667 0.002357022604 . 2 . . . . A 2 GLU HB3 . 34944 1 9 . 1 . 1 2 2 GLU HG2 H 1 2.32975 0.001738054468 . 2 . . . . A 2 GLU HG2 . 34944 1 10 . 1 . 1 2 2 GLU HG3 H 1 2.36825 0.0004330127034 . 2 . . . . A 2 GLU HG3 . 34944 1 11 . 1 . 1 3 3 GLU H H 1 8.917833333 0.001863389984 . 1 . . . . A 3 GLU H . 34944 1 12 . 1 . 1 3 3 GLU HA H 1 4.226 0.02594010194 . 1 . . . . A 3 GLU HA . 34944 1 13 . 1 . 1 3 3 GLU HB2 H 1 2.095 0.000816496581 . 2 . . . . A 3 GLU HB2 . 34944 1 14 . 1 . 1 3 3 GLU HB3 H 1 2.095 0.000816496581 . 2 . . . . A 3 GLU HB3 . 34944 1 15 . 1 . 1 3 3 GLU HG2 H 1 2.3188 0.0007483314775 . 2 . . . . A 3 GLU HG2 . 34944 1 16 . 1 . 1 3 3 GLU HG3 H 1 2.3188 0.0007483314775 . 2 . . . . A 3 GLU HG3 . 34944 1 17 . 1 . 1 4 4 CYS H H 1 8.6532 0.002227105735 . 1 . . . . A 4 CYS H . 34944 1 18 . 1 . 1 4 4 CYS HA H 1 4.429166667 0.002074983267 . 1 . . . . A 4 CYS HA . 34944 1 19 . 1 . 1 4 4 CYS HB2 H 1 2.916125 0.001165922383 . 2 . . . . A 4 CYS HB2 . 34944 1 20 . 1 . 1 4 4 CYS HB3 H 1 3.376333333 0.001490711985 . 2 . . . . A 4 CYS HB3 . 34944 1 21 . 1 . 1 5 5 VAL H H 1 7.779 0.001362770282 . 1 . . . . A 5 VAL H . 34944 1 22 . 1 . 1 5 5 VAL HA H 1 3.7189 0.002879236009 . 1 . . . . A 5 VAL HA . 34944 1 23 . 1 . 1 5 5 VAL HB H 1 2.160333333 0.001333333333 . 1 . . . . A 5 VAL HB . 34944 1 24 . 1 . 1 5 5 VAL HG11 H 1 0.9866666667 0.004371625683 . 2 . . . . A 5 VAL HG11 . 34944 1 25 . 1 . 1 5 5 VAL HG12 H 1 0.9866666667 0.004371625683 . 2 . . . . A 5 VAL HG12 . 34944 1 26 . 1 . 1 5 5 VAL HG13 H 1 0.9866666667 0.004371625683 . 2 . . . . A 5 VAL HG13 . 34944 1 27 . 1 . 1 5 5 VAL HG21 H 1 1.031842105 0.003543164775 . 2 . . . . A 5 VAL HG21 . 34944 1 28 . 1 . 1 5 5 VAL HG22 H 1 1.031842105 0.003543164775 . 2 . . . . A 5 VAL HG22 . 34944 1 29 . 1 . 1 5 5 VAL HG23 H 1 1.031842105 0.003543164775 . 2 . . . . A 5 VAL HG23 . 34944 1 30 . 1 . 1 6 6 ARG H H 1 7.741571429 0.001293626458 . 1 . . . . A 6 ARG H . 34944 1 31 . 1 . 1 6 6 ARG HA H 1 4.057333333 0.001659986613 . 1 . . . . A 6 ARG HA . 34944 1 32 . 1 . 1 6 6 ARG HB2 H 1 1.9485 0.0009574271075 . 2 . . . . A 6 ARG HB2 . 34944 1 33 . 1 . 1 6 6 ARG HB3 H 1 1.9819 0.002211334439 . 2 . . . . A 6 ARG HB3 . 34944 1 34 . 1 . 1 6 6 ARG HG2 H 1 1.623181818 0.0005749595739 . 2 . . . . A 6 ARG HG2 . 34944 1 35 . 1 . 1 6 6 ARG HG3 H 1 1.7569 0.0009433981134 . 2 . . . . A 6 ARG HG3 . 34944 1 36 . 1 . 1 6 6 ARG HD2 H 1 3.231 0.001936491673 . 2 . . . . A 6 ARG HD2 . 34944 1 37 . 1 . 1 6 6 ARG HD3 H 1 3.289125 0.002368411915 . 2 . . . . A 6 ARG HD3 . 34944 1 38 . 1 . 1 7 7 LEU H H 1 8.341066667 0.001388844455 . 1 . . . . A 7 LEU H . 34944 1 39 . 1 . 1 7 7 LEU HA H 1 4.146083333 0.002871072196 . 1 . . . . A 7 LEU HA . 34944 1 40 . 1 . 1 7 7 LEU HB2 H 1 1.334 0.001341640786 . 2 . . . . A 7 LEU HB2 . 34944 1 41 . 1 . 1 7 7 LEU HB3 H 1 2.026142857 0.0006388765654 . 2 . . . . A 7 LEU HB3 . 34944 1 42 . 1 . 1 7 7 LEU HG H 1 1.877 0.004527692569 . 1 . . . . A 7 LEU HG . 34944 1 43 . 1 . 1 7 7 LEU HD11 H 1 0.9075384615 0.003565116993 . 2 . . . . A 7 LEU HD11 . 34944 1 44 . 1 . 1 7 7 LEU HD12 H 1 0.9075384615 0.003565116993 . 2 . . . . A 7 LEU HD12 . 34944 1 45 . 1 . 1 7 7 LEU HD13 H 1 0.9075384615 0.003565116993 . 2 . . . . A 7 LEU HD13 . 34944 1 46 . 1 . 1 7 7 LEU HD21 H 1 0.9075384615 0.003565116993 . 2 . . . . A 7 LEU HD21 . 34944 1 47 . 1 . 1 7 7 LEU HD22 H 1 0.9075384615 0.003565116993 . 2 . . . . A 7 LEU HD22 . 34944 1 48 . 1 . 1 7 7 LEU HD23 H 1 0.9075384615 0.003565116993 . 2 . . . . A 7 LEU HD23 . 34944 1 49 . 1 . 1 8 8 TYR H H 1 9.319111111 0.0009362388797 . 1 . . . . A 8 TYR H . 34944 1 50 . 1 . 1 8 8 TYR HA H 1 4.000466667 0.002963481437 . 1 . . . . A 8 TYR HA . 34944 1 51 . 1 . 1 8 8 TYR HB2 H 1 3.241692308 0.001065877422 . 2 . . . . A 8 TYR HB2 . 34944 1 52 . 1 . 1 8 8 TYR HB3 H 1 3.241692308 0.00106587742 . 2 . . . . A 8 TYR HB3 . 34944 1 53 . 1 . 1 8 8 TYR HD1 H 1 7.001419355 0.001809904526 . 3 . . . . A 8 TYR HD1 . 34944 1 54 . 1 . 1 8 8 TYR HD2 H 1 7.001419355 0.001809904526 . 3 . . . . A 8 TYR HD2 . 34944 1 55 . 1 . 1 8 8 TYR HE1 H 1 6.820136364 0.001937558315 . 3 . . . . A 8 TYR HE1 . 34944 1 56 . 1 . 1 8 8 TYR HE2 H 1 6.820136364 0.001937558315 . 3 . . . . A 8 TYR HE2 . 34944 1 57 . 1 . 1 9 9 ILE H H 1 8.449722222 0.002206192183 . 1 . . . . A 9 ILE H . 34944 1 58 . 1 . 1 9 9 ILE HA H 1 3.771611111 0.01049941209 . 1 . . . . A 9 ILE HA . 34944 1 59 . 1 . 1 9 9 ILE HB H 1 2.045066667 0.003434465833 . 1 . . . . A 9 ILE HB . 34944 1 60 . 1 . 1 9 9 ILE HG12 H 1 1.34 0.001253566341 . 2 . . . . A 9 ILE HG12 . 34944 1 61 . 1 . 1 9 9 ILE HG13 H 1 1.947266667 0.002719477074 . 2 . . . . A 9 ILE HG13 . 34944 1 62 . 1 . 1 9 9 ILE HG21 H 1 0.9493529412 0.001907914675 . 1 . . . . A 9 ILE HG21 . 34944 1 63 . 1 . 1 9 9 ILE HG22 H 1 0.9493529412 0.001907914675 . 1 . . . . A 9 ILE HG22 . 34944 1 64 . 1 . 1 9 9 ILE HG23 H 1 0.9493529412 0.001907914675 . 1 . . . . A 9 ILE HG23 . 34944 1 65 . 1 . 1 9 9 ILE HD11 H 1 0.9248571429 0.00482341229 . 1 . . . . A 9 ILE HD11 . 34944 1 66 . 1 . 1 9 9 ILE HD12 H 1 0.9248571429 0.00482341229 . 1 . . . . A 9 ILE HD12 . 34944 1 67 . 1 . 1 9 9 ILE HD13 H 1 0.9248571429 0.00482341229 . 1 . . . . A 9 ILE HD13 . 34944 1 68 . 1 . 1 10 10 GLN H H 1 7.570421053 0.001872678612 . 1 . . . . A 10 GLN H . 34944 1 69 . 1 . 1 10 10 GLN HA H 1 3.908583333 0.001753963763 . 1 . . . . A 10 GLN HA . 34944 1 70 . 1 . 1 10 10 GLN HB2 H 1 2.161916667 0.002956865833 . 2 . . . . A 10 GLN HB2 . 34944 1 71 . 1 . 1 10 10 GLN HB3 H 1 2.2395 0.004455333882 . 2 . . . . A 10 GLN HB3 . 34944 1 72 . 1 . 1 10 10 GLN HG2 H 1 2.401714286 0.002864276808 . 2 . . . . A 10 GLN HG2 . 34944 1 73 . 1 . 1 10 10 GLN HG3 H 1 2.450142857 0.0008329931273 . 2 . . . . A 10 GLN HG3 . 34944 1 74 . 1 . 1 10 10 GLN HE21 H 1 7.808 0.002000000005 . 1 . . . . A 10 GLN HE21 . 34944 1 75 . 1 . 1 10 10 GLN HE22 H 1 6.9422 0.001166190378 . 1 . . . . A 10 GLN HE22 . 34944 1 76 . 1 . 1 11 11 TRP H H 1 8.22525 0.001198957888 . 1 . . . . A 11 TRP H . 34944 1 77 . 1 . 1 11 11 TRP HA H 1 4.244875 0.002315032397 . 1 . . . . A 11 TRP HA . 34944 1 78 . 1 . 1 11 11 TRP HB2 H 1 3.0899375 0.01642965592 . 2 . . . . A 11 TRP HB2 . 34944 1 79 . 1 . 1 11 11 TRP HB3 H 1 3.534785714 0.003384387926 . 2 . . . . A 11 TRP HB3 . 34944 1 80 . 1 . 1 11 11 TRP HD1 H 1 6.9586875 0.0009164298976 . 1 . . . . A 11 TRP HD1 . 34944 1 81 . 1 . 1 11 11 TRP HE1 H 1 9.568588235 0.001784205986 . 1 . . . . A 11 TRP HE1 . 34944 1 82 . 1 . 1 11 11 TRP HE3 H 1 6.9345 0.007200694413 . 1 . . . . A 11 TRP HE3 . 34944 1 83 . 1 . 1 11 11 TRP HZ2 H 1 7.158866667 0.001627540748 . 1 . . . . A 11 TRP HZ2 . 34944 1 84 . 1 . 1 11 11 TRP HZ3 H 1 7.077857143 0.001245399702 . 1 . . . . A 11 TRP HZ3 . 34944 1 85 . 1 . 1 11 11 TRP HH2 H 1 7.1924 0.001854723697 . 1 . . . . A 11 TRP HH2 . 34944 1 86 . 1 . 1 12 12 LEU H H 1 8.585111111 0.001486565341 . 1 . . . . A 12 LEU H . 34944 1 87 . 1 . 1 12 12 LEU HA H 1 3.392642857 0.007256594468 . 1 . . . . A 12 LEU HA . 34944 1 88 . 1 . 1 12 12 LEU HB2 H 1 1.3595 0.005188127472 . 2 . . . . A 12 LEU HB2 . 34944 1 89 . 1 . 1 12 12 LEU HB3 H 1 2.063153846 0.002824239961 . 2 . . . . A 12 LEU HB3 . 34944 1 90 . 1 . 1 12 12 LEU HG H 1 1.849214286 0.002076348836 . 1 . . . . A 12 LEU HG . 34944 1 91 . 1 . 1 12 12 LEU HD11 H 1 0.8543913043 0.001950231434 . 2 . . . . A 12 LEU HD11 . 34944 1 92 . 1 . 1 12 12 LEU HD12 H 1 0.8543913043 0.001950231434 . 2 . . . . A 12 LEU HD12 . 34944 1 93 . 1 . 1 12 12 LEU HD13 H 1 0.8543913043 0.001950231434 . 2 . . . . A 12 LEU HD13 . 34944 1 94 . 1 . 1 12 12 LEU HD21 H 1 1.034217391 0.001586807617 . 2 . . . . A 12 LEU HD21 . 34944 1 95 . 1 . 1 12 12 LEU HD22 H 1 1.034217391 0.001586807617 . 2 . . . . A 12 LEU HD22 . 34944 1 96 . 1 . 1 12 12 LEU HD23 H 1 1.034217391 0.001586807617 . 2 . . . . A 12 LEU HD23 . 34944 1 97 . 1 . 1 13 13 LYS H H 1 8.289764706 0.0008065476328 . 1 . . . . A 13 LYS H . 34944 1 98 . 1 . 1 13 13 LYS HA H 1 3.925 0.0068556546 . 1 . . . . A 13 LYS HA . 34944 1 99 . 1 . 1 13 13 LYS HB2 H 1 1.945571429 0.001678191447 . 2 . . . . A 13 LYS HB2 . 34944 1 100 . 1 . 1 13 13 LYS HB3 H 1 1.945571429 0.001678191447 . 2 . . . . A 13 LYS HB3 . 34944 1 101 . 1 . 1 13 13 LYS HG2 H 1 1.441714286 0.001030157508 . 2 . . . . A 13 LYS HG2 . 34944 1 102 . 1 . 1 13 13 LYS HG3 H 1 1.441714286 0.001030157507 . 2 . . . . A 13 LYS HG3 . 34944 1 103 . 1 . 1 13 13 LYS HD2 H 1 1.579888889 0.002233305694 . 2 . . . . A 13 LYS HD2 . 34944 1 104 . 1 . 1 13 13 LYS HD3 H 1 1.6262 0.0024 . 2 . . . . A 13 LYS HD3 . 34944 1 105 . 1 . 1 13 13 LYS HE2 H 1 2.925571429 0.00255550626 . 2 . . . . A 13 LYS HE2 . 34944 1 106 . 1 . 1 13 13 LYS HE3 H 1 2.925571429 0.00255550626 . 2 . . . . A 13 LYS HE3 . 34944 1 107 . 1 . 1 14 14 ASP H H 1 7.911125 0.002847696439 . 1 . . . . A 14 ASP H . 34944 1 108 . 1 . 1 14 14 ASP HA H 1 4.54875 0.001479019946 . 1 . . . . A 14 ASP HA . 34944 1 109 . 1 . 1 14 14 ASP HB2 H 1 2.733 0.006649979114 . 2 . . . . A 14 ASP HB2 . 34944 1 110 . 1 . 1 14 14 ASP HB3 H 1 2.9109 0.001640121947 . 2 . . . . A 14 ASP HB3 . 34944 1 111 . 1 . 1 15 15 GLY H H 1 7.506357143 0.003014421122 . 1 . . . . A 15 GLY H . 34944 1 112 . 1 . 1 15 15 GLY HA2 H 1 3.456 0.002121320344 . 2 . . . . A 15 GLY HA2 . 34944 1 113 . 1 . 1 15 15 GLY HA3 H 1 4.172571429 0.001178030179 . 2 . . . . A 15 GLY HA3 . 34944 1 114 . 1 . 1 16 16 GLY H H 1 8.532076923 0.001542302888 . 1 . . . . A 16 GLY H . 34944 1 115 . 1 . 1 16 16 GLY HA2 H 1 0.65425 0.001233220716 . 2 . . . . A 16 GLY HA2 . 34944 1 116 . 1 . 1 16 16 GLY HA3 H 1 3.055375 0.001576190026 . 2 . . . . A 16 GLY HA3 . 34944 1 117 . 1 . 1 17 17 PRO HA H 1 4.605888889 0.001791612836 . 1 . . . . A 17 PRO HA . 34944 1 118 . 1 . 1 17 17 PRO HB2 H 1 2.054285714 0.001484614978 . 2 . . . . A 17 PRO HB2 . 34944 1 119 . 1 . 1 17 17 PRO HB3 H 1 2.533857143 0.001551825785 . 2 . . . . A 17 PRO HB3 . 34944 1 120 . 1 . 1 17 17 PRO HG2 H 1 2.166 0.002309401077 . 2 . . . . A 17 PRO HG2 . 34944 1 121 . 1 . 1 17 17 PRO HG3 H 1 2.166 0.002309401077 . 2 . . . . A 17 PRO HG3 . 34944 1 122 . 1 . 1 17 17 PRO HD2 H 1 3.3783 0.003348133808 . 2 . . . . A 17 PRO HD2 . 34944 1 123 . 1 . 1 17 17 PRO HD3 H 1 3.8163 0.005119570295 . 2 . . . . A 17 PRO HD3 . 34944 1 124 . 1 . 1 18 18 SER H H 1 7.645 0.003316624792 . 1 . . . . A 18 SER H . 34944 1 125 . 1 . 1 18 18 SER HA H 1 4.4692 0.002561249695 . 1 . . . . A 18 SER HA . 34944 1 126 . 1 . 1 18 18 SER HB2 H 1 3.909666667 0.003496029494 . 2 . . . . A 18 SER HB2 . 34944 1 127 . 1 . 1 18 18 SER HB3 H 1 3.945666667 0.001795054935 . 2 . . . . A 18 SER HB3 . 34944 1 128 . 1 . 1 19 19 SER H H 1 8.1897 0.001900000009 . 1 . . . . A 19 SER H . 34944 1 129 . 1 . 1 19 19 SER HA H 1 4.1364 0.001854723699 . 1 . . . . A 19 SER HA . 34944 1 130 . 1 . 1 19 19 SER HB2 H 1 3.4735 0.001284523258 . 2 . . . . A 19 SER HB2 . 34944 1 131 . 1 . 1 19 19 SER HB3 H 1 3.854090909 0.002065057579 . 2 . . . . A 19 SER HB3 . 34944 1 132 . 1 . 1 19 19 SER HG H 1 4.7104 0.002059126027 . 1 . . . . A 19 SER HG . 34944 1 133 . 1 . 1 20 20 GLY H H 1 7.868142857 0.002294625483 . 1 . . . . A 20 GLY H . 34944 1 134 . 1 . 1 20 20 GLY HA2 H 1 3.782666667 0.0009428090429 . 2 . . . . A 20 GLY HA2 . 34944 1 135 . 1 . 1 20 20 GLY HA3 H 1 4.303333333 0.001699673173 . 2 . . . . A 20 GLY HA3 . 34944 1 136 . 1 . 1 21 21 ARG H H 1 8.128416667 0.003252136046 . 1 . . . . A 21 ARG H . 34944 1 137 . 1 . 1 21 21 ARG HA H 1 5.043555556 0.002314740739 . 1 . . . . A 21 ARG HA . 34944 1 138 . 1 . 1 21 21 ARG HB2 H 1 1.8042 0.005528109984 . 2 . . . . A 21 ARG HB2 . 34944 1 139 . 1 . 1 21 21 ARG HB3 H 1 1.893666667 0.001632993162 . 2 . . . . A 21 ARG HB3 . 34944 1 140 . 1 . 1 21 21 ARG HG2 H 1 1.64875 0.002586020108 . 2 . . . . A 21 ARG HG2 . 34944 1 141 . 1 . 1 21 21 ARG HG3 H 1 1.64875 0.002586020108 . 2 . . . . A 21 ARG HG3 . 34944 1 142 . 1 . 1 21 21 ARG HD2 H 1 3.235142857 0.0009897433196 . 2 . . . . A 21 ARG HD2 . 34944 1 143 . 1 . 1 21 21 ARG HD3 H 1 3.308571429 0.001590789818 . 2 . . . . A 21 ARG HD3 . 34944 1 144 . 1 . 1 22 22 PRO HA H 1 4.754545455 0.01290781044 . 1 . . . . A 22 PRO HA . 34944 1 145 . 1 . 1 22 22 PRO HB2 H 1 1.776 0.002260776661 . 2 . . . . A 22 PRO HB2 . 34944 1 146 . 1 . 1 22 22 PRO HB3 H 1 2.322222222 0.00229868454 . 2 . . . . A 22 PRO HB3 . 34944 1 147 . 1 . 1 22 22 PRO HG2 H 1 1.9255 0.004425306016 . 2 . . . . A 22 PRO HG2 . 34944 1 148 . 1 . 1 22 22 PRO HG3 H 1 2.000833333 0.001950783318 . 2 . . . . A 22 PRO HG3 . 34944 1 149 . 1 . 1 22 22 PRO HD2 H 1 3.6475 0.002645751311 . 2 . . . . A 22 PRO HD2 . 34944 1 150 . 1 . 1 22 22 PRO HD3 H 1 3.8471 0.003176476035 . 2 . . . . A 22 PRO HD3 . 34944 1 151 . 1 . 1 23 23 PRO HA H 1 2.235133333 0.001707499797 . 1 . . . . A 23 PRO HA . 34944 1 152 . 1 . 1 23 23 PRO HB2 H 1 0.5370666667 0.0019821425 . 2 . . . . A 23 PRO HB2 . 34944 1 153 . 1 . 1 23 23 PRO HB3 H 1 1.4228 0.002925747768 . 2 . . . . A 23 PRO HB3 . 34944 1 154 . 1 . 1 23 23 PRO HG2 H 1 1.662545455 0.002349608724 . 2 . . . . A 23 PRO HG2 . 34944 1 155 . 1 . 1 23 23 PRO HG3 H 1 1.7735 0.001414213563 . 2 . . . . A 23 PRO HG3 . 34944 1 156 . 1 . 1 23 23 PRO HD2 H 1 3.472909091 0.002466301812 . 2 . . . . A 23 PRO HD2 . 34944 1 157 . 1 . 1 23 23 PRO HD3 H 1 3.518 0.002144761059 . 2 . . . . A 23 PRO HD3 . 34944 1 158 . 1 . 1 24 24 PRO HA H 1 4.192166667 0.0006871842709 . 1 . . . . A 24 PRO HA . 34944 1 159 . 1 . 1 24 24 PRO HB2 H 1 1.919285714 0.002185294077 . 2 . . . . A 24 PRO HB2 . 34944 1 160 . 1 . 1 24 24 PRO HB3 H 1 2.228 0.004 . 2 . . . . A 24 PRO HB3 . 34944 1 161 . 1 . 1 24 24 PRO HG3 H 1 1.834 0.002374102701 . 2 . . . . A 24 PRO HG3 . 34944 1 162 . 1 . 1 24 24 PRO HD2 H 1 2.7535625 0.003622305033 . 2 . . . . A 24 PRO HD2 . 34944 1 163 . 1 . 1 24 24 PRO HD3 H 1 2.924111111 0.001629208701 . 2 . . . . A 24 PRO HD3 . 34944 1 164 . 1 . 1 25 25 CYS H H 1 7.498363636 0.001067940015 . 1 . . . . A 25 CYS H . 34944 1 165 . 1 . 1 25 25 CYS HA H 1 4.146 0.008860022574 . 1 . . . . A 25 CYS HA . 34944 1 166 . 1 . 1 25 25 CYS HB2 H 1 3.2902 0.0007483314798 . 2 . . . . A 25 CYS HB2 . 34944 1 167 . 1 . 1 25 25 CYS HB3 H 1 3.727428571 0.001178030178 . 2 . . . . A 25 CYS HB3 . 34944 1 stop_ save_