data_34941 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34941 _Entry.Title ; Trp-cage fortified Tc5b-Exenatide chimera with disulfide bond cyclization (Ex-4-Tc5bSS) at 277K ; _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. . . . 34941 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 34941 'Disulfide bond' . 34941 Exenatide . 34941 'GLP-1R ligand' . 34941 Miniprotein . 34941 'Trp-Cage DE NOVO PROTEIN' . 34941 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34941 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 169 34941 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' 34941 1 . . 2024-09-16 2024-08-06 original author 'original release' 34941 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9GDL 'BMRB Entry Tracking System' 34941 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34941 _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. . . . 34941 1 2 Pal Straner P. . . . 34941 1 3 Nora Taricska N. . . . 34941 1 4 Zsolt Fazekas Z. . . . 34941 1 5 Dora Menyhard D. K. . . 34941 1 6 Andras Perczel A. . . . 34941 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34941 _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 . . . . . . 34941 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 . . . . . . . . . . . . 34941 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34941 _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 . 34941 1 2 . GLU . 34941 1 3 . GLU . 34941 1 4 . CYS . 34941 1 5 . VAL . 34941 1 6 . ARG . 34941 1 7 . LEU . 34941 1 8 . TYR . 34941 1 9 . ILE . 34941 1 10 . GLN . 34941 1 11 . TRP . 34941 1 12 . LEU . 34941 1 13 . LYS . 34941 1 14 . ASP . 34941 1 15 . GLY . 34941 1 16 . GLY . 34941 1 17 . PRO . 34941 1 18 . SER . 34941 1 19 . SER . 34941 1 20 . GLY . 34941 1 21 . ARG . 34941 1 22 . PRO . 34941 1 23 . PRO . 34941 1 24 . PRO . 34941 1 25 . CYS . 34941 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 34941 1 . GLU 2 2 34941 1 . GLU 3 3 34941 1 . CYS 4 4 34941 1 . VAL 5 5 34941 1 . ARG 6 6 34941 1 . LEU 7 7 34941 1 . TYR 8 8 34941 1 . ILE 9 9 34941 1 . GLN 10 10 34941 1 . TRP 11 11 34941 1 . LEU 12 12 34941 1 . LYS 13 13 34941 1 . ASP 14 14 34941 1 . GLY 15 15 34941 1 . GLY 16 16 34941 1 . PRO 17 17 34941 1 . SER 18 18 34941 1 . SER 19 19 34941 1 . GLY 20 20 34941 1 . ARG 21 21 34941 1 . PRO 22 22 34941 1 . PRO 23 23 34941 1 . PRO 24 24 34941 1 . CYS 25 25 34941 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 34941 _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 . . . . . . . . . . . . . 34941 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 34941 _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 . . . . . . . . . . 34941 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34941 _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 . . . . 34941 1 2 'sodium azide' 'natural abundance' . . . . . . 1 . . % . . . . 34941 1 3 DSS 'natural abundance' . . . . . . 1 . . % . . . . 34941 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 34941 _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 34941 1 pressure 1 . atm 34941 1 temperature 277 . K 34941 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34941 _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 . . 34941 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34941 1 'peak picking' . 34941 1 refinement . 34941 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34941 _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.' . . 34941 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34941 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 34941 _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 34941 _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 . . . 34941 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 34941 _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 . . . . . . . . . . . . . . . . . 34941 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34941 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34941 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 34941 _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 . . . . . 34941 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 34941 _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' . . . 34941 1 2 '2D 1H-1H TOCSY' . . . 34941 1 3 '2D 1H-1H NOESY' . . . 34941 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 3.9508 0.00342928564 . 1 . . . . A 1 GLU HA . 34941 1 2 . 1 . 1 1 1 GLU HB2 H 1 2.015714286 0.0006998542123 . 2 . . . . A 1 GLU HB2 . 34941 1 3 . 1 . 1 1 1 GLU HB3 H 1 2.05325 0.0006614378283 . 2 . . . . A 1 GLU HB3 . 34941 1 4 . 1 . 1 1 1 GLU HG2 H 1 2.348 0.001095445115 . 2 . . . . A 1 GLU HG2 . 34941 1 5 . 1 . 1 1 1 GLU HG3 H 1 2.348 0.001095445115 . 2 . . . . A 1 GLU HG3 . 34941 1 6 . 1 . 1 2 2 GLU HA H 1 4.277 0.005979130371 . 1 . . . . A 2 GLU HA . 34941 1 7 . 1 . 1 2 2 GLU HB2 H 1 2.005571429 0.002194613071 . 2 . . . . A 2 GLU HB2 . 34941 1 8 . 1 . 1 2 2 GLU HB3 H 1 2.185111111 0.001196703291 . 2 . . . . A 2 GLU HB3 . 34941 1 9 . 1 . 1 2 2 GLU HG2 H 1 2.338 0.001118033989 . 2 . . . . A 2 GLU HG2 . 34941 1 10 . 1 . 1 2 2 GLU HG3 H 1 2.396125 0.001268611446 . 2 . . . . A 2 GLU HG3 . 34941 1 11 . 1 . 1 3 3 GLU H H 1 9.064875 0.001763341994 . 1 . . . . A 3 GLU H . 34941 1 12 . 1 . 1 3 3 GLU HA H 1 4.2479 0.003832753578 . 1 . . . . A 3 GLU HA . 34941 1 13 . 1 . 1 3 3 GLU HB2 H 1 2.108666667 0.003197221016 . 2 . . . . A 3 GLU HB2 . 34941 1 14 . 1 . 1 3 3 GLU HB3 H 1 2.108666667 0.003197221015 . 2 . . . . A 3 GLU HB3 . 34941 1 15 . 1 . 1 3 3 GLU HG2 H 1 2.329125 0.003620687089 . 2 . . . . A 3 GLU HG2 . 34941 1 16 . 1 . 1 3 3 GLU HG3 H 1 2.329125 0.003620687089 . 2 . . . . A 3 GLU HG3 . 34941 1 17 . 1 . 1 4 4 CYS H H 1 8.763 0.002976095242 . 1 . . . . A 4 CYS H . 34941 1 18 . 1 . 1 4 4 CYS HA H 1 4.4212 0.003487119155 . 1 . . . . A 4 CYS HA . 34941 1 19 . 1 . 1 4 4 CYS HB2 H 1 2.925777778 0.002858817851 . 2 . . . . A 4 CYS HB2 . 34941 1 20 . 1 . 1 4 4 CYS HB3 H 1 3.3725 0.002692582403 . 2 . . . . A 4 CYS HB3 . 34941 1 21 . 1 . 1 5 5 VAL H H 1 7.778285714 0.00246195542 . 1 . . . . A 5 VAL H . 34941 1 22 . 1 . 1 5 5 VAL HA H 1 3.719857143 0.002386184727 . 1 . . . . A 5 VAL HA . 34941 1 23 . 1 . 1 5 5 VAL HB H 1 2.158 0.001414213563 . 1 . . . . A 5 VAL HB . 34941 1 24 . 1 . 1 5 5 VAL HG11 H 1 0.9890909091 0.002502890891 . 2 . . . . A 5 VAL HG11 . 34941 1 25 . 1 . 1 5 5 VAL HG12 H 1 0.9890909091 0.002502890891 . 2 . . . . A 5 VAL HG12 . 34941 1 26 . 1 . 1 5 5 VAL HG13 H 1 0.9890909091 0.002502890891 . 2 . . . . A 5 VAL HG13 . 34941 1 27 . 1 . 1 5 5 VAL HG21 H 1 1.038333333 0.001920648039 . 2 . . . . A 5 VAL HG21 . 34941 1 28 . 1 . 1 5 5 VAL HG22 H 1 1.038333333 0.001920648039 . 2 . . . . A 5 VAL HG22 . 34941 1 29 . 1 . 1 5 5 VAL HG23 H 1 1.038333333 0.001920648039 . 2 . . . . A 5 VAL HG23 . 34941 1 30 . 1 . 1 6 6 ARG H H 1 7.890222222 0.002199887772 . 1 . . . . A 6 ARG H . 34941 1 31 . 1 . 1 6 6 ARG HA H 1 4.061823529 0.002120912515 . 1 . . . . A 6 ARG HA . 34941 1 32 . 1 . 1 6 6 ARG HB2 H 1 1.948875 0.002758509561 . 2 . . . . A 6 ARG HB2 . 34941 1 33 . 1 . 1 6 6 ARG HB3 H 1 1.99475 0.00408503366 . 2 . . . . A 6 ARG HB3 . 34941 1 34 . 1 . 1 6 6 ARG HG2 H 1 1.616 0.003605551276 . 2 . . . . A 6 ARG HG2 . 34941 1 35 . 1 . 1 6 6 ARG HG3 H 1 1.748625 0.003388860428 . 2 . . . . A 6 ARG HG3 . 34941 1 36 . 1 . 1 6 6 ARG HD2 H 1 3.222 0.002569046516 . 2 . . . . A 6 ARG HD2 . 34941 1 37 . 1 . 1 6 6 ARG HD3 H 1 3.3124 0.002416609195 . 2 . . . . A 6 ARG HD3 . 34941 1 38 . 1 . 1 7 7 LEU H H 1 8.568388889 0.002111841984 . 1 . . . . A 7 LEU H . 34941 1 39 . 1 . 1 7 7 LEU HA H 1 4.148153846 0.001702764895 . 1 . . . . A 7 LEU HA . 34941 1 40 . 1 . 1 7 7 LEU HB2 H 1 1.322846154 0.00478533262 . 2 . . . . A 7 LEU HB2 . 34941 1 41 . 1 . 1 7 7 LEU HB3 H 1 2.033714286 0.001030157508 . 2 . . . . A 7 LEU HB3 . 34941 1 42 . 1 . 1 7 7 LEU HG H 1 1.89225 0.002586020108 . 1 . . . . A 7 LEU HG . 34941 1 43 . 1 . 1 7 7 LEU HD11 H 1 0.9183571429 0.004623034607 . 2 . . . . A 7 LEU HD11 . 34941 1 44 . 1 . 1 7 7 LEU HD12 H 1 0.9183571429 0.004623034607 . 2 . . . . A 7 LEU HD12 . 34941 1 45 . 1 . 1 7 7 LEU HD13 H 1 0.9183571429 0.004623034607 . 2 . . . . A 7 LEU HD13 . 34941 1 46 . 1 . 1 7 7 LEU HD21 H 1 0.9183571429 0.004623034607 . 2 . . . . A 7 LEU HD21 . 34941 1 47 . 1 . 1 7 7 LEU HD22 H 1 0.9183571429 0.004623034607 . 2 . . . . A 7 LEU HD22 . 34941 1 48 . 1 . 1 7 7 LEU HD23 H 1 0.9183571429 0.004623034607 . 2 . . . . A 7 LEU HD23 . 34941 1 49 . 1 . 1 8 8 TYR H H 1 9.389882353 0.00224610389 . 1 . . . . A 8 TYR H . 34941 1 50 . 1 . 1 8 8 TYR HA H 1 3.998533333 0.00262974439 . 1 . . . . A 8 TYR HA . 34941 1 51 . 1 . 1 8 8 TYR HB2 H 1 3.245461538 0.001946017021 . 2 . . . . A 8 TYR HB2 . 34941 1 52 . 1 . 1 8 8 TYR HB3 H 1 3.2888125 0.00477256155 . 2 . . . . A 8 TYR HB3 . 34941 1 53 . 1 . 1 8 8 TYR HD1 H 1 7.031447368 0.002086262946 . 3 . . . . A 8 TYR HD1 . 34941 1 54 . 1 . 1 8 8 TYR HD2 H 1 7.031447368 0.002086262946 . 3 . . . . A 8 TYR HD2 . 34941 1 55 . 1 . 1 8 8 TYR HE1 H 1 6.84025 0.001541103496 . 3 . . . . A 8 TYR HE1 . 34941 1 56 . 1 . 1 8 8 TYR HE2 H 1 6.84025 0.001541103496 . 3 . . . . A 8 TYR HE2 . 34941 1 57 . 1 . 1 9 9 ILE H H 1 8.493117647 0.001744987885 . 1 . . . . A 9 ILE H . 34941 1 58 . 1 . 1 9 9 ILE HA H 1 3.768444444 0.002165954297 . 1 . . . . A 9 ILE HA . 34941 1 59 . 1 . 1 9 9 ILE HB H 1 2.0392 0.0009797958978 . 1 . . . . A 9 ILE HB . 34941 1 60 . 1 . 1 9 9 ILE HG12 H 1 1.318375 0.001653594569 . 2 . . . . A 9 ILE HG12 . 34941 1 61 . 1 . 1 9 9 ILE HG13 H 1 1.9865 0.0008237544715 . 2 . . . . A 9 ILE HG13 . 34941 1 62 . 1 . 1 9 9 ILE HG21 H 1 0.9688 0.002441311123 . 1 . . . . A 9 ILE HG21 . 34941 1 63 . 1 . 1 9 9 ILE HG22 H 1 0.9688 0.002441311123 . 1 . . . . A 9 ILE HG22 . 34941 1 64 . 1 . 1 9 9 ILE HG23 H 1 0.9688 0.002441311123 . 1 . . . . A 9 ILE HG23 . 34941 1 65 . 1 . 1 9 9 ILE HD11 H 1 0.9337777778 0.003705184889 . 1 . . . . A 9 ILE HD11 . 34941 1 66 . 1 . 1 9 9 ILE HD12 H 1 0.9337777778 0.003705184889 . 1 . . . . A 9 ILE HD12 . 34941 1 67 . 1 . 1 9 9 ILE HD13 H 1 0.9337777778 0.003705184889 . 1 . . . . A 9 ILE HD13 . 34941 1 68 . 1 . 1 10 10 GLN H H 1 7.607444444 0.001706921279 . 1 . . . . A 10 GLN H . 34941 1 69 . 1 . 1 10 10 GLN HA H 1 3.9313 0.00228254244 . 1 . . . . A 10 GLN HA . 34941 1 70 . 1 . 1 10 10 GLN HB2 H 1 2.145 0.002828427125 . 2 . . . . A 10 GLN HB2 . 34941 1 71 . 1 . 1 10 10 GLN HB3 H 1 2.251888889 0.001791612833 . 2 . . . . A 10 GLN HB3 . 34941 1 72 . 1 . 1 10 10 GLN HG2 H 1 2.372222222 0.001872477728 . 2 . . . . A 10 GLN HG2 . 34941 1 73 . 1 . 1 10 10 GLN HG3 H 1 2.471 0.005887840578 . 2 . . . . A 10 GLN HG3 . 34941 1 74 . 1 . 1 10 10 GLN HE21 H 1 7.9592 0.001248999597 . 1 . . . . A 10 GLN HE21 . 34941 1 75 . 1 . 1 10 10 GLN HE22 H 1 7.141333333 0.001563471916 . 1 . . . . A 10 GLN HE22 . 34941 1 76 . 1 . 1 11 11 TRP H H 1 8.319730769 0.001317272618 . 1 . . . . A 11 TRP H . 34941 1 77 . 1 . 1 11 11 TRP HA H 1 4.248888889 0.002182986968 . 1 . . . . A 11 TRP HA . 34941 1 78 . 1 . 1 11 11 TRP HB2 H 1 3.094 0.00146385011 . 2 . . . . A 11 TRP HB2 . 34941 1 79 . 1 . 1 11 11 TRP HB3 H 1 3.5275 0.003111040249 . 2 . . . . A 11 TRP HB3 . 34941 1 80 . 1 . 1 11 11 TRP HD1 H 1 6.954666667 0.001624465719 . 1 . . . . A 11 TRP HD1 . 34941 1 81 . 1 . 1 11 11 TRP HE1 H 1 9.636578947 0.001227568806 . 1 . . . . A 11 TRP HE1 . 34941 1 82 . 1 . 1 11 11 TRP HE3 H 1 6.889346154 0.001752850582 . 1 . . . . A 11 TRP HE3 . 34941 1 83 . 1 . 1 11 11 TRP HZ2 H 1 7.154041667 0.001695070465 . 1 . . . . A 11 TRP HZ2 . 34941 1 84 . 1 . 1 11 11 TRP HZ3 H 1 7.11352381 0.002259773436 . 1 . . . . A 11 TRP HZ3 . 34941 1 85 . 1 . 1 11 11 TRP HH2 H 1 7.214433333 0.003648591814 . 1 . . . . A 11 TRP HH2 . 34941 1 86 . 1 . 1 12 12 LEU H H 1 8.617722222 0.002255993393 . 1 . . . . A 12 LEU H . 34941 1 87 . 1 . 1 12 12 LEU HA H 1 3.418625 0.002146945506 . 1 . . . . A 12 LEU HA . 34941 1 88 . 1 . 1 12 12 LEU HB2 H 1 1.344 0.00269679945 . 2 . . . . A 12 LEU HB2 . 34941 1 89 . 1 . 1 12 12 LEU HB3 H 1 2.0694 0.004363484846 . 2 . . . . A 12 LEU HB3 . 34941 1 90 . 1 . 1 12 12 LEU HG H 1 1.840133333 0.002729265266 . 1 . . . . A 12 LEU HG . 34941 1 91 . 1 . 1 12 12 LEU HD11 H 1 0.8661428571 0.001833178719 . 2 . . . . A 12 LEU HD11 . 34941 1 92 . 1 . 1 12 12 LEU HD12 H 1 0.8661428571 0.001833178719 . 2 . . . . A 12 LEU HD12 . 34941 1 93 . 1 . 1 12 12 LEU HD13 H 1 0.8661428571 0.001833178719 . 2 . . . . A 12 LEU HD13 . 34941 1 94 . 1 . 1 12 12 LEU HD21 H 1 1.063764706 0.00226298636 . 2 . . . . A 12 LEU HD21 . 34941 1 95 . 1 . 1 12 12 LEU HD22 H 1 1.063764706 0.00226298636 . 2 . . . . A 12 LEU HD22 . 34941 1 96 . 1 . 1 12 12 LEU HD23 H 1 1.063764706 0.00226298636 . 2 . . . . A 12 LEU HD23 . 34941 1 97 . 1 . 1 13 13 LYS H H 1 8.250235294 0.001476458878 . 1 . . . . A 13 LYS H . 34941 1 98 . 1 . 1 13 13 LYS HA H 1 3.938909091 0.004832739585 . 1 . . . . A 13 LYS HA . 34941 1 99 . 1 . 1 13 13 LYS HB2 H 1 1.965692308 0.001936873586 . 2 . . . . A 13 LYS HB2 . 34941 1 100 . 1 . 1 13 13 LYS HB3 H 1 1.965692308 0.001936873586 . 2 . . . . A 13 LYS HB3 . 34941 1 101 . 1 . 1 13 13 LYS HG2 H 1 1.442714286 0.002050385728 . 2 . . . . A 13 LYS HG2 . 34941 1 102 . 1 . 1 13 13 LYS HG3 H 1 1.442714286 0.002050385728 . 2 . . . . A 13 LYS HG3 . 34941 1 103 . 1 . 1 13 13 LYS HD2 H 1 1.578888889 0.002282515398 . 2 . . . . A 13 LYS HD2 . 34941 1 104 . 1 . 1 13 13 LYS HD3 H 1 1.6416 0.0022 . 2 . . . . A 13 LYS HD3 . 34941 1 105 . 1 . 1 13 13 LYS HE2 H 1 2.918 0.002828427125 . 2 . . . . A 13 LYS HE2 . 34941 1 106 . 1 . 1 13 13 LYS HE3 H 1 2.964 0.001224744871 . 2 . . . . A 13 LYS HE3 . 34941 1 107 . 1 . 1 14 14 ASP H H 1 8.029333333 0.002321398038 . 1 . . . . A 14 ASP H . 34941 1 108 . 1 . 1 14 14 ASP HA H 1 4.5145 0.004716990566 . 1 . . . . A 14 ASP HA . 34941 1 109 . 1 . 1 14 14 ASP HB2 H 1 2.7601 0.00287923601 . 2 . . . . A 14 ASP HB2 . 34941 1 110 . 1 . 1 14 14 ASP HB3 H 1 2.956 0.001414213561 . 2 . . . . A 14 ASP HB3 . 34941 1 111 . 1 . 1 15 15 GLY H H 1 7.550214286 0.00242541812 . 1 . . . . A 15 GLY H . 34941 1 112 . 1 . 1 15 15 GLY HA2 H 1 3.446666667 0.003771236166 . 2 . . . . A 15 GLY HA2 . 34941 1 113 . 1 . 1 15 15 GLY HA3 H 1 4.189428571 0.002770102776 . 2 . . . . A 15 GLY HA3 . 34941 1 114 . 1 . 1 16 16 GLY H H 1 8.6218 0.00314536696 . 1 . . . . A 16 GLY H . 34941 1 115 . 1 . 1 16 16 GLY HA2 H 1 0.5204375 0.00327812351 . 2 . . . . A 16 GLY HA2 . 34941 1 116 . 1 . 1 16 16 GLY HA3 H 1 3.13247619 0.003995462278 . 2 . . . . A 16 GLY HA3 . 34941 1 117 . 1 . 1 17 17 PRO HA H 1 4.653363636 0.005227075095 . 1 . . . . A 17 PRO HA . 34941 1 118 . 1 . 1 17 17 PRO HB2 H 1 2.077333333 0.004 . 2 . . . . A 17 PRO HB2 . 34941 1 119 . 1 . 1 17 17 PRO HB3 H 1 2.539875 0.002666341126 . 2 . . . . A 17 PRO HB3 . 34941 1 120 . 1 . 1 17 17 PRO HG2 H 1 2.192076923 0.003099914104 . 2 . . . . A 17 PRO HG2 . 34941 1 121 . 1 . 1 17 17 PRO HG3 H 1 2.192076923 0.003099914104 . 2 . . . . A 17 PRO HG3 . 34941 1 122 . 1 . 1 17 17 PRO HD2 H 1 3.483846154 0.002281907227 . 2 . . . . A 17 PRO HD2 . 34941 1 123 . 1 . 1 17 17 PRO HD3 H 1 3.855 0.004523443208 . 2 . . . . A 17 PRO HD3 . 34941 1 124 . 1 . 1 18 18 SER H H 1 7.724307692 0.001434981396 . 1 . . . . A 18 SER H . 34941 1 125 . 1 . 1 18 18 SER HA H 1 4.495166667 0.001674979271 . 1 . . . . A 18 SER HA . 34941 1 126 . 1 . 1 18 18 SER HB2 H 1 3.919333333 0.0004714045177 . 2 . . . . A 18 SER HB2 . 34941 1 127 . 1 . 1 18 18 SER HB3 H 1 3.959666667 0.002867441755 . 2 . . . . A 18 SER HB3 . 34941 1 128 . 1 . 1 19 19 SER H H 1 8.276142857 0.001301490516 . 1 . . . . A 19 SER H . 34941 1 129 . 1 . 1 19 19 SER HA H 1 4.117666667 0.003399346342 . 1 . . . . A 19 SER HA . 34941 1 130 . 1 . 1 19 19 SER HB2 H 1 3.443916667 0.002782634642 . 2 . . . . A 19 SER HB2 . 34941 1 131 . 1 . 1 19 19 SER HB3 H 1 3.844428571 0.003133101742 . 2 . . . . A 19 SER HB3 . 34941 1 132 . 1 . 1 19 19 SER HG H 1 4.631583333 0.002871072197 . 1 . . . . A 19 SER HG . 34941 1 133 . 1 . 1 20 20 GLY H H 1 7.981909091 0.00420939524 . 1 . . . . A 20 GLY H . 34941 1 134 . 1 . 1 20 20 GLY HA2 H 1 3.784666667 0.003771236166 . 2 . . . . A 20 GLY HA2 . 34941 1 135 . 1 . 1 20 20 GLY HA3 H 1 4.318666667 0.001247219129 . 2 . . . . A 20 GLY HA3 . 34941 1 136 . 1 . 1 21 21 ARG H H 1 8.196 0.001968501966 . 1 . . . . A 21 ARG H . 34941 1 137 . 1 . 1 21 21 ARG HA H 1 5.1027 0.0008999999958 . 1 . . . . A 21 ARG HA . 34941 1 138 . 1 . 1 21 21 ARG HB2 H 1 1.832777778 0.004916588198 . 2 . . . . A 21 ARG HB2 . 34941 1 139 . 1 . 1 21 21 ARG HB3 H 1 1.920875 0.001363589014 . 2 . . . . A 21 ARG HB3 . 34941 1 140 . 1 . 1 21 21 ARG HG2 H 1 1.640461538 0.002023530221 . 2 . . . . A 21 ARG HG2 . 34941 1 141 . 1 . 1 21 21 ARG HG3 H 1 1.78875 0.001785357107 . 2 . . . . A 21 ARG HG3 . 34941 1 142 . 1 . 1 21 21 ARG HD2 H 1 3.213363636 0.004922540498 . 2 . . . . A 21 ARG HD2 . 34941 1 143 . 1 . 1 21 21 ARG HD3 H 1 3.3154 0.001959591794 . 2 . . . . A 21 ARG HD3 . 34941 1 144 . 1 . 1 21 21 ARG HE H 1 7.804857143 0.001124858269 . 1 . . . . A 21 ARG HE . 34941 1 145 . 1 . 1 22 22 PRO HA H 1 4.788538462 0.00182357994 . 1 . . . . A 22 PRO HA . 34941 1 146 . 1 . 1 22 22 PRO HB2 H 1 1.771833333 0.001863389981 . 2 . . . . A 22 PRO HB2 . 34941 1 147 . 1 . 1 22 22 PRO HB3 H 1 2.353375 0.002689679349 . 2 . . . . A 22 PRO HB3 . 34941 1 148 . 1 . 1 22 22 PRO HG2 H 1 1.932571429 0.001916629695 . 2 . . . . A 22 PRO HG2 . 34941 1 149 . 1 . 1 22 22 PRO HG3 H 1 1.999142857 0.0009897433181 . 2 . . . . A 22 PRO HG3 . 34941 1 150 . 1 . 1 22 22 PRO HD2 H 1 3.658888889 0.002282515399 . 2 . . . . A 22 PRO HD2 . 34941 1 151 . 1 . 1 22 22 PRO HD3 H 1 3.8579 0.001868154169 . 2 . . . . A 22 PRO HD3 . 34941 1 152 . 1 . 1 23 23 PRO HA H 1 2.1986 0.004990657939 . 1 . . . . A 23 PRO HA . 34941 1 153 . 1 . 1 23 23 PRO HB2 H 1 0.4612142857 0.004245646029 . 2 . . . . A 23 PRO HB2 . 34941 1 154 . 1 . 1 23 23 PRO HB3 H 1 1.427133333 0.003283629428 . 2 . . . . A 23 PRO HB3 . 34941 1 155 . 1 . 1 23 23 PRO HG2 H 1 1.703 0.0138443731 . 2 . . . . A 23 PRO HG2 . 34941 1 156 . 1 . 1 23 23 PRO HG3 H 1 1.771888889 0.002078698548 . 2 . . . . A 23 PRO HG3 . 34941 1 157 . 1 . 1 23 23 PRO HD2 H 1 3.509818182 0.004018552019 . 2 . . . . A 23 PRO HD2 . 34941 1 158 . 1 . 1 23 23 PRO HD3 H 1 3.549555556 0.001949992088 . 2 . . . . A 23 PRO HD3 . 34941 1 159 . 1 . 1 24 24 PRO HA H 1 4.21175 0.002046338193 . 1 . . . . A 24 PRO HA . 34941 1 160 . 1 . 1 24 24 PRO HB2 H 1 1.955466667 0.005314968381 . 2 . . . . A 24 PRO HB2 . 34941 1 161 . 1 . 1 24 24 PRO HB3 H 1 2.261454545 0.001876342495 . 2 . . . . A 24 PRO HB3 . 34941 1 162 . 1 . 1 24 24 PRO HG2 H 1 1.78875 0.002106537443 . 2 . . . . A 24 PRO HG2 . 34941 1 163 . 1 . 1 24 24 PRO HG3 H 1 1.885142857 0.003757984697 . 2 . . . . A 24 PRO HG3 . 34941 1 164 . 1 . 1 24 24 PRO HD2 H 1 2.8058 0.002541653005 . 2 . . . . A 24 PRO HD2 . 34941 1 165 . 1 . 1 24 24 PRO HD3 H 1 2.974842105 0.00462559422 . 2 . . . . A 24 PRO HD3 . 34941 1 166 . 1 . 1 25 25 CYS H H 1 7.676266667 0.002112397269 . 1 . . . . A 25 CYS H . 34941 1 167 . 1 . 1 25 25 CYS HA H 1 4.128285714 0.004233009255 . 1 . . . . A 25 CYS HA . 34941 1 168 . 1 . 1 25 25 CYS HB2 H 1 3.326 0.002160246899 . 2 . . . . A 25 CYS HB2 . 34941 1 169 . 1 . 1 25 25 CYS HB3 H 1 3.733 0.004301162633 . 2 . . . . A 25 CYS HB3 . 34941 1 stop_ save_