data_34070 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34070 _Entry.Title ; Biosynthetic engineered A22S-B3K-B31R human insulin monomer structure in water/acetonitrile solutions. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-24 _Entry.Accession_date 2016-11-24 _Entry.Last_release_date 2017-07-31 _Entry.Original_release_date 2017-07-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 W. Bocian W. . . . 34070 2 L. Kozerski L. . . . 34070 3 E. Bednarek E. . . . 34070 4 J. Sitkowski J. . . . 34070 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Hormone . 34070 'Human Insulin' . 34070 mutant . 34070 'water/acetonitrile solution' . 34070 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34070 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 351 34070 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 1 . . 2017-08-04 . original BMRB . 34070 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5MHD 'BMRB Entry Tracking System' 34070 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34070 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.jpba.2016.12.005 _Citation.PubMed_ID 28024260 _Citation.Full_citation . _Citation.Title ; Structure and pharmaceutical formulation development of a new long-acting recombinant human insulin analog studied by NMR and MS. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pharm. Biomed. Anal.' _Citation.Journal_name_full . _Citation.Journal_volume 135 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-264X _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 126 _Citation.Page_last 132 _Citation.Year 2017 _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 E. Bednarek E. . . . 34070 1 2 J. Sitkowski J. . . . 34070 1 3 W. Bocian W. . . . 34070 1 4 P. Borowicz P. . . . 34070 1 5 G. Pucienniczak G. . . . 34070 1 6 D. Stadnik D. . . . 34070 1 7 W. Surmacz-Chwedoruk W. . . . 34070 1 8 B. Jaworska B. . . . 34070 1 9 L. Kozerski L. . . . 34070 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34070 _Assembly.ID 1 _Assembly.Name Insulin _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 entity_1 1 $entity_1 A A yes . . . . . . 34070 1 2 entity_2 2 $entity_2 B B yes . . . . . . 34070 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34070 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Insulin _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 ; GIVEQCCTSICSLYQLENYC NS ; _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 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'chain A' _Entity.Mutation 22S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2470.776 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 34070 1 2 . ILE . 34070 1 3 . VAL . 34070 1 4 . GLU . 34070 1 5 . GLN . 34070 1 6 . CYS . 34070 1 7 . CYS . 34070 1 8 . THR . 34070 1 9 . SER . 34070 1 10 . ILE . 34070 1 11 . CYS . 34070 1 12 . SER . 34070 1 13 . LEU . 34070 1 14 . TYR . 34070 1 15 . GLN . 34070 1 16 . LEU . 34070 1 17 . GLU . 34070 1 18 . ASN . 34070 1 19 . TYR . 34070 1 20 . CYS . 34070 1 21 . ASN . 34070 1 22 . SER . 34070 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 . GLY 1 1 34070 1 . ILE 2 2 34070 1 . VAL 3 3 34070 1 . GLU 4 4 34070 1 . GLN 5 5 34070 1 . CYS 6 6 34070 1 . CYS 7 7 34070 1 . THR 8 8 34070 1 . SER 9 9 34070 1 . ILE 10 10 34070 1 . CYS 11 11 34070 1 . SER 12 12 34070 1 . LEU 13 13 34070 1 . TYR 14 14 34070 1 . GLN 15 15 34070 1 . LEU 16 16 34070 1 . GLU 17 17 34070 1 . ASN 18 18 34070 1 . TYR 19 19 34070 1 . CYS 20 20 34070 1 . ASN 21 21 34070 1 . SER 22 22 34070 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34070 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Insulin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FVKQHLCGSHLVEALYLVCG ERGFFYTPKTR ; _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 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment 'chain B' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3606.224 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PHE . 34070 2 2 . VAL . 34070 2 3 . LYS . 34070 2 4 . GLN . 34070 2 5 . HIS . 34070 2 6 . LEU . 34070 2 7 . CYS . 34070 2 8 . GLY . 34070 2 9 . SER . 34070 2 10 . HIS . 34070 2 11 . LEU . 34070 2 12 . VAL . 34070 2 13 . GLU . 34070 2 14 . ALA . 34070 2 15 . LEU . 34070 2 16 . TYR . 34070 2 17 . LEU . 34070 2 18 . VAL . 34070 2 19 . CYS . 34070 2 20 . GLY . 34070 2 21 . GLU . 34070 2 22 . ARG . 34070 2 23 . GLY . 34070 2 24 . PHE . 34070 2 25 . PHE . 34070 2 26 . TYR . 34070 2 27 . THR . 34070 2 28 . PRO . 34070 2 29 . LYS . 34070 2 30 . THR . 34070 2 31 . ARG . 34070 2 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 . PHE 1 1 34070 2 . VAL 2 2 34070 2 . LYS 3 3 34070 2 . GLN 4 4 34070 2 . HIS 5 5 34070 2 . LEU 6 6 34070 2 . CYS 7 7 34070 2 . GLY 8 8 34070 2 . SER 9 9 34070 2 . HIS 10 10 34070 2 . LEU 11 11 34070 2 . VAL 12 12 34070 2 . GLU 13 13 34070 2 . ALA 14 14 34070 2 . LEU 15 15 34070 2 . TYR 16 16 34070 2 . LEU 17 17 34070 2 . VAL 18 18 34070 2 . CYS 19 19 34070 2 . GLY 20 20 34070 2 . GLU 21 21 34070 2 . ARG 22 22 34070 2 . GLY 23 23 34070 2 . PHE 24 24 34070 2 . PHE 25 25 34070 2 . TYR 26 26 34070 2 . THR 27 27 34070 2 . PRO 28 28 34070 2 . LYS 29 29 34070 2 . THR 30 30 34070 2 . ARG 31 31 34070 2 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 34070 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . INS . 34070 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . INS . 34070 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 34070 _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 . . . . . . . . . . 34070 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34070 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34070 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.5 mM None Insulin, 73 % None H2O, 27 % 2H CD3CN, H2O / CD3CN' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'H2O / CD3CN' _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 CD3CN [U-2H] . . . . . . 27 . . % . . . . 34070 1 2 H2O 'natural abundance' . . . . . . 73 . . % . . . . 34070 1 3 Insulin 'natural abundance' 1 $assembly 1 $entity_1 . . 2.5 . . mM . . . . 34070 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34070 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.5 mM None Insulin, 73 % 2H D2O, 27 % 2H CD3CN, D2O / CD3CN' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'D2O / CD3CN' _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 CD3CN [U-2H] . . . . . . 27 . . % . . . . 34070 2 2 D2O [U-2H] . . . . . . 73 . . % . . . . 34070 2 3 Insulin 'natural abundance' 1 $assembly 1 $entity_1 . . 2.5 . . mM . . . . 34070 2 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 34070 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 1 . mM 34070 1 pH 2.5 . pH 34070 1 pressure 1 . atm 34070 1 temperature 298 . K 34070 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34070 _Software.ID 1 _Software.Name AMBER _Software.Version 14 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34070 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34070 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34070 _Software.ID 2 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 34070 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34070 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34070 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34070 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34070 3 'peak picking' 34070 3 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 34070 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 34070 _NMR_spectrometer_list.ID 1 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 Varian 'Uniform NMR System' . 500 . . . 34070 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 34070 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34070 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34070 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34070 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34070 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34070 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 34070 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34070 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 34070 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34070 1 2 '2D 1H-1H NOESY' . . . 34070 1 3 '2D 1H-1H TOCSY' . . . 34070 1 4 '2D 1H-1H TOCSY' . . . 34070 1 5 '2D 1H-15N HSQC' . . . 34070 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 GLY HA2 H 1 3.942 0.005 . 2 . . . A 1 GLY HA2 . 34070 1 2 . 1 1 1 1 GLY HA3 H 1 3.942 0.005 . 2 . . . A 1 GLY HA3 . 34070 1 3 . 1 1 2 2 ILE H H 1 8.414 0.001 . 1 . . . A 2 ILE H . 34070 1 4 . 1 1 2 2 ILE HA H 1 3.946 0.001 . 1 . . . A 2 ILE HA . 34070 1 5 . 1 1 2 2 ILE HB H 1 1.321 0.015 . 1 . . . A 2 ILE HB . 34070 1 6 . 1 1 2 2 ILE HG12 H 1 1.181 0.011 . 2 . . . A 2 ILE HG12 . 34070 1 7 . 1 1 2 2 ILE HG13 H 1 0.930 0.001 . 2 . . . A 2 ILE HG13 . 34070 1 8 . 1 1 2 2 ILE HG21 H 1 0.739 0.001 . 1 . . . A 2 ILE HG21 . 34070 1 9 . 1 1 2 2 ILE HG22 H 1 0.739 0.001 . 1 . . . A 2 ILE HG22 . 34070 1 10 . 1 1 2 2 ILE HG23 H 1 0.739 0.001 . 1 . . . A 2 ILE HG23 . 34070 1 11 . 1 1 2 2 ILE HD11 H 1 0.649 0.002 . 1 . . . A 2 ILE HD11 . 34070 1 12 . 1 1 2 2 ILE HD12 H 1 0.649 0.002 . 1 . . . A 2 ILE HD12 . 34070 1 13 . 1 1 2 2 ILE HD13 H 1 0.649 0.002 . 1 . . . A 2 ILE HD13 . 34070 1 14 . 1 1 3 3 VAL H H 1 7.961 0.001 . 1 . . . A 3 VAL H . 34070 1 15 . 1 1 3 3 VAL HA H 1 3.643 0.001 . 1 . . . A 3 VAL HA . 34070 1 16 . 1 1 3 3 VAL HB H 1 1.976 0.003 . 1 . . . A 3 VAL HB . 34070 1 17 . 1 1 3 3 VAL HG11 H 1 0.924 0.002 . 1 . . . A 3 VAL HG11 . 34070 1 18 . 1 1 3 3 VAL HG12 H 1 0.924 0.002 . 1 . . . A 3 VAL HG12 . 34070 1 19 . 1 1 3 3 VAL HG13 H 1 0.924 0.002 . 1 . . . A 3 VAL HG13 . 34070 1 20 . 1 1 3 3 VAL HG21 H 1 0.872 0.002 . 1 . . . A 3 VAL HG21 . 34070 1 21 . 1 1 3 3 VAL HG22 H 1 0.872 0.002 . 1 . . . A 3 VAL HG22 . 34070 1 22 . 1 1 3 3 VAL HG23 H 1 0.872 0.002 . 1 . . . A 3 VAL HG23 . 34070 1 23 . 1 1 4 4 GLU H H 1 8.072 0.005 . 1 . . . A 4 GLU H . 34070 1 24 . 1 1 4 4 GLU HA H 1 4.201 0.001 . 1 . . . A 4 GLU HA . 34070 1 25 . 1 1 4 4 GLU HB2 H 1 2.056 0.000 . 2 . . . A 4 GLU HB2 . 34070 1 26 . 1 1 4 4 GLU HB3 H 1 1.980 0.004 . 2 . . . A 4 GLU HB3 . 34070 1 27 . 1 1 4 4 GLU HG2 H 1 2.466 0.003 . 2 . . . A 4 GLU HG2 . 34070 1 28 . 1 1 5 5 GLN H H 1 8.235 0.002 . 1 . . . A 5 GLN H . 34070 1 29 . 1 1 5 5 GLN HA H 1 4.003 0.002 . 1 . . . A 5 GLN HA . 34070 1 30 . 1 1 5 5 GLN HB2 H 1 2.067 0.006 . 2 . . . A 5 GLN HB2 . 34070 1 31 . 1 1 5 5 GLN HB3 H 1 2.002 0.001 . 2 . . . A 5 GLN HB3 . 34070 1 32 . 1 1 5 5 GLN HG2 H 1 2.425 0.001 . 2 . . . A 5 GLN HG2 . 34070 1 33 . 1 1 5 5 GLN HG3 H 1 2.344 0.001 . 2 . . . A 5 GLN HG3 . 34070 1 34 . 1 1 5 5 GLN HE21 H 1 7.431 0.004 . 2 . . . A 5 GLN HE21 . 34070 1 35 . 1 1 5 5 GLN HE22 H 1 6.773 0.000 . 2 . . . A 5 GLN HE22 . 34070 1 36 . 1 1 6 6 CYS H H 1 8.158 0.002 . 1 . . . A 6 CYS H . 34070 1 37 . 1 1 6 6 CYS HA H 1 4.834 0.009 . 1 . . . A 6 CYS HA . 34070 1 38 . 1 1 6 6 CYS HB2 H 1 3.280 0.002 . 2 . . . A 6 CYS HB2 . 34070 1 39 . 1 1 6 6 CYS HB3 H 1 2.821 0.001 . 2 . . . A 6 CYS HB3 . 34070 1 40 . 1 1 7 7 CYS H H 1 8.252 0.002 . 1 . . . A 7 CYS H . 34070 1 41 . 1 1 7 7 CYS HA H 1 4.782 0.001 . 1 . . . A 7 CYS HA . 34070 1 42 . 1 1 7 7 CYS HB2 H 1 3.722 0.001 . 2 . . . A 7 CYS HB2 . 34070 1 43 . 1 1 7 7 CYS HB3 H 1 3.279 0.002 . 2 . . . A 7 CYS HB3 . 34070 1 44 . 1 1 8 8 THR H H 1 8.077 0.001 . 1 . . . A 8 THR H . 34070 1 45 . 1 1 8 8 THR HA H 1 4.012 0.001 . 1 . . . A 8 THR HA . 34070 1 46 . 1 1 8 8 THR HB H 1 4.346 0.002 . 1 . . . A 8 THR HB . 34070 1 47 . 1 1 8 8 THR HG21 H 1 1.210 0.001 . 1 . . . A 8 THR HG21 . 34070 1 48 . 1 1 8 8 THR HG22 H 1 1.210 0.001 . 1 . . . A 8 THR HG22 . 34070 1 49 . 1 1 8 8 THR HG23 H 1 1.210 0.001 . 1 . . . A 8 THR HG23 . 34070 1 50 . 1 1 9 9 SER H H 1 7.374 0.003 . 1 . . . A 9 SER H . 34070 1 51 . 1 1 9 9 SER HA H 1 4.705 0.009 . 1 . . . A 9 SER HA . 34070 1 52 . 1 1 9 9 SER HB2 H 1 3.999 0.006 . 2 . . . A 9 SER HB2 . 34070 1 53 . 1 1 9 9 SER HB3 H 1 3.833 0.002 . 2 . . . A 9 SER HB3 . 34070 1 54 . 1 1 10 10 ILE H H 1 7.767 0.001 . 1 . . . A 10 ILE H . 34070 1 55 . 1 1 10 10 ILE HA H 1 4.412 0.000 . 1 . . . A 10 ILE HA . 34070 1 56 . 1 1 10 10 ILE HB H 1 1.548 0.004 . 1 . . . A 10 ILE HB . 34070 1 57 . 1 1 10 10 ILE HG12 H 1 1.089 0.015 . 2 . . . A 10 ILE HG12 . 34070 1 58 . 1 1 10 10 ILE HG13 H 1 0.495 0.001 . 2 . . . A 10 ILE HG13 . 34070 1 59 . 1 1 10 10 ILE HG21 H 1 0.634 0.001 . 1 . . . A 10 ILE HG21 . 34070 1 60 . 1 1 10 10 ILE HG22 H 1 0.634 0.001 . 1 . . . A 10 ILE HG22 . 34070 1 61 . 1 1 10 10 ILE HG23 H 1 0.634 0.001 . 1 . . . A 10 ILE HG23 . 34070 1 62 . 1 1 10 10 ILE HD11 H 1 0.505 0.023 . 1 . . . A 10 ILE HD11 . 34070 1 63 . 1 1 10 10 ILE HD12 H 1 0.505 0.023 . 1 . . . A 10 ILE HD12 . 34070 1 64 . 1 1 10 10 ILE HD13 H 1 0.505 0.023 . 1 . . . A 10 ILE HD13 . 34070 1 65 . 1 1 11 11 CYS H H 1 9.460 0.001 . 1 . . . A 11 CYS H . 34070 1 66 . 1 1 11 11 CYS HA H 1 5.024 0.004 . 1 . . . A 11 CYS HA . 34070 1 67 . 1 1 11 11 CYS HB2 H 1 3.263 0.007 . 2 . . . A 11 CYS HB2 . 34070 1 68 . 1 1 11 11 CYS HB3 H 1 3.110 0.001 . 2 . . . A 11 CYS HB3 . 34070 1 69 . 1 1 12 12 SER H H 1 8.654 0.002 . 1 . . . A 12 SER H . 34070 1 70 . 1 1 12 12 SER HA H 1 4.562 0.002 . 1 . . . A 12 SER HA . 34070 1 71 . 1 1 12 12 SER HB2 H 1 4.279 0.000 . 2 . . . A 12 SER HB2 . 34070 1 72 . 1 1 12 12 SER HB3 H 1 3.943 0.002 . 2 . . . A 12 SER HB3 . 34070 1 73 . 1 1 13 13 LEU H H 1 8.521 0.001 . 1 . . . A 13 LEU H . 34070 1 74 . 1 1 13 13 LEU HA H 1 3.879 0.044 . 1 . . . A 13 LEU HA . 34070 1 75 . 1 1 13 13 LEU HB2 H 1 1.375 0.003 . 2 . . . A 13 LEU HB2 . 34070 1 76 . 1 1 13 13 LEU HB3 H 1 1.455 0.001 . 2 . . . A 13 LEU HB3 . 34070 1 77 . 1 1 13 13 LEU HG H 1 1.423 0.000 . 1 . . . A 13 LEU HG . 34070 1 78 . 1 1 13 13 LEU HD11 H 1 0.803 0.002 . 1 . . . A 13 LEU HD11 . 34070 1 79 . 1 1 13 13 LEU HD12 H 1 0.803 0.002 . 1 . . . A 13 LEU HD12 . 34070 1 80 . 1 1 13 13 LEU HD13 H 1 0.803 0.002 . 1 . . . A 13 LEU HD13 . 34070 1 81 . 1 1 13 13 LEU HD21 H 1 0.752 0.002 . 1 . . . A 13 LEU HD21 . 34070 1 82 . 1 1 13 13 LEU HD22 H 1 0.752 0.002 . 1 . . . A 13 LEU HD22 . 34070 1 83 . 1 1 13 13 LEU HD23 H 1 0.752 0.002 . 1 . . . A 13 LEU HD23 . 34070 1 84 . 1 1 14 14 TYR H H 1 7.486 0.001 . 1 . . . A 14 TYR H . 34070 1 85 . 1 1 14 14 TYR HA H 1 4.106 0.002 . 1 . . . A 14 TYR HA . 34070 1 86 . 1 1 14 14 TYR HB2 H 1 2.942 0.008 . 2 . . . A 14 TYR HB2 . 34070 1 87 . 1 1 14 14 TYR HB3 H 1 2.903 0.002 . 2 . . . A 14 TYR HB3 . 34070 1 88 . 1 1 14 14 TYR HD1 H 1 7.041 0.003 . 3 . . . A 14 TYR HD1 . 34070 1 89 . 1 1 14 14 TYR HD2 H 1 7.041 0.003 . 3 . . . A 14 TYR HD2 . 34070 1 90 . 1 1 14 14 TYR HE1 H 1 6.814 0.003 . 3 . . . A 14 TYR HE1 . 34070 1 91 . 1 1 14 14 TYR HE2 H 1 6.814 0.003 . 3 . . . A 14 TYR HE2 . 34070 1 92 . 1 1 15 15 GLN H H 1 7.500 0.002 . 1 . . . A 15 GLN H . 34070 1 93 . 1 1 15 15 GLN HA H 1 3.935 0.005 . 1 . . . A 15 GLN HA . 34070 1 94 . 1 1 15 15 GLN HB3 H 1 1.978 0.003 . 2 . . . A 15 GLN HB3 . 34070 1 95 . 1 1 15 15 GLN HG2 H 1 2.411 0.005 . 2 . . . A 15 GLN HG2 . 34070 1 96 . 1 1 15 15 GLN HG3 H 1 2.326 0.015 . 2 . . . A 15 GLN HG3 . 34070 1 97 . 1 1 15 15 GLN HE21 H 1 7.043 0.002 . 2 . . . A 15 GLN HE21 . 34070 1 98 . 1 1 15 15 GLN HE22 H 1 6.885 0.000 . 2 . . . A 15 GLN HE22 . 34070 1 99 . 1 1 16 16 LEU H H 1 7.935 0.002 . 1 . . . A 16 LEU H . 34070 1 100 . 1 1 16 16 LEU HA H 1 4.109 0.001 . 1 . . . A 16 LEU HA . 34070 1 101 . 1 1 16 16 LEU HB2 H 1 1.560 0.005 . 2 . . . A 16 LEU HB2 . 34070 1 102 . 1 1 16 16 LEU HB3 H 1 1.869 0.004 . 2 . . . A 16 LEU HB3 . 34070 1 103 . 1 1 16 16 LEU HG H 1 1.705 0.002 . 1 . . . A 16 LEU HG . 34070 1 104 . 1 1 16 16 LEU HD11 H 1 0.804 0.004 . 1 . . . A 16 LEU HD11 . 34070 1 105 . 1 1 16 16 LEU HD12 H 1 0.804 0.004 . 1 . . . A 16 LEU HD12 . 34070 1 106 . 1 1 16 16 LEU HD13 H 1 0.804 0.004 . 1 . . . A 16 LEU HD13 . 34070 1 107 . 1 1 16 16 LEU HD21 H 1 0.758 0.009 . 1 . . . A 16 LEU HD21 . 34070 1 108 . 1 1 16 16 LEU HD22 H 1 0.758 0.009 . 1 . . . A 16 LEU HD22 . 34070 1 109 . 1 1 16 16 LEU HD23 H 1 0.758 0.009 . 1 . . . A 16 LEU HD23 . 34070 1 110 . 1 1 17 17 GLU HA H 1 4.089 0.003 . 1 . . . A 17 GLU HA . 34070 1 111 . 1 1 17 17 GLU HB2 H 1 2.062 0.004 . 2 . . . A 17 GLU HB2 . 34070 1 112 . 1 1 17 17 GLU HG2 H 1 2.510 0.000 . 2 . . . A 17 GLU HG2 . 34070 1 113 . 1 1 17 17 GLU HG3 H 1 2.295 0.002 . 2 . . . A 17 GLU HG3 . 34070 1 114 . 1 1 18 18 ASN H H 1 7.476 0.001 . 1 . . . A 18 ASN H . 34070 1 115 . 1 1 18 18 ASN HA H 1 4.395 0.003 . 1 . . . A 18 ASN HA . 34070 1 116 . 1 1 18 18 ASN HB2 H 1 2.574 0.004 . 2 . . . A 18 ASN HB2 . 34070 1 117 . 1 1 18 18 ASN HB3 H 1 2.492 0.004 . 2 . . . A 18 ASN HB3 . 34070 1 118 . 1 1 18 18 ASN HD21 H 1 7.133 0.002 . 2 . . . A 18 ASN HD21 . 34070 1 119 . 1 1 18 18 ASN HD22 H 1 6.348 0.001 . 2 . . . A 18 ASN HD22 . 34070 1 120 . 1 1 19 19 TYR H H 1 7.853 0.001 . 1 . . . A 19 TYR H . 34070 1 121 . 1 1 19 19 TYR HA H 1 4.356 0.010 . 1 . . . A 19 TYR HA . 34070 1 122 . 1 1 19 19 TYR HB2 H 1 3.270 0.001 . 2 . . . A 19 TYR HB2 . 34070 1 123 . 1 1 19 19 TYR HB3 H 1 2.964 0.002 . 2 . . . A 19 TYR HB3 . 34070 1 124 . 1 1 19 19 TYR HD1 H 1 7.251 0.001 . 3 . . . A 19 TYR HD1 . 34070 1 125 . 1 1 19 19 TYR HD2 H 1 7.251 0.001 . 3 . . . A 19 TYR HD2 . 34070 1 126 . 1 1 19 19 TYR HE1 H 1 6.735 0.001 . 3 . . . A 19 TYR HE1 . 34070 1 127 . 1 1 19 19 TYR HE2 H 1 6.735 0.001 . 3 . . . A 19 TYR HE2 . 34070 1 128 . 1 1 20 20 CYS H H 1 7.550 0.001 . 1 . . . A 20 CYS H . 34070 1 129 . 1 1 20 20 CYS HA H 1 4.620 0.004 . 1 . . . A 20 CYS HA . 34070 1 130 . 1 1 20 20 CYS HB2 H 1 3.178 0.003 . 2 . . . A 20 CYS HB2 . 34070 1 131 . 1 1 20 20 CYS HB3 H 1 2.808 0.001 . 2 . . . A 20 CYS HB3 . 34070 1 132 . 1 1 21 21 ASN H H 1 8.003 0.003 . 1 . . . A 21 ASN H . 34070 1 133 . 1 1 21 21 ASN HA H 1 4.739 0.002 . 1 . . . A 21 ASN HA . 34070 1 134 . 1 1 21 21 ASN HB2 H 1 2.814 0.006 . 2 . . . A 21 ASN HB2 . 34070 1 135 . 1 1 21 21 ASN HB3 H 1 2.644 0.004 . 2 . . . A 21 ASN HB3 . 34070 1 136 . 1 1 21 21 ASN HD21 H 1 7.444 0.001 . 2 . . . A 21 ASN HD21 . 34070 1 137 . 1 1 21 21 ASN HD22 H 1 6.664 0.000 . 2 . . . A 21 ASN HD22 . 34070 1 138 . 1 1 22 22 SER H H 1 7.900 0.001 . 1 . . . A 22 SER H . 34070 1 139 . 1 1 22 22 SER HA H 1 4.444 0.003 . 1 . . . A 22 SER HA . 34070 1 140 . 1 1 22 22 SER HB2 H 1 3.932 0.004 . 2 . . . A 22 SER HB2 . 34070 1 141 . 1 1 22 22 SER HB3 H 1 3.875 0.003 . 2 . . . A 22 SER HB3 . 34070 1 142 . 2 2 1 1 PHE HA H 1 4.261 0.003 . 1 . . . B 1 PHE HA . 34070 1 143 . 2 2 1 1 PHE HB2 H 1 3.151 0.002 . 2 . . . B 1 PHE HB2 . 34070 1 144 . 2 2 1 1 PHE HD1 H 1 7.245 0.003 . 3 . . . B 1 PHE HD1 . 34070 1 145 . 2 2 1 1 PHE HD2 H 1 7.245 0.003 . 3 . . . B 1 PHE HD2 . 34070 1 146 . 2 2 1 1 PHE HZ H 1 7.328 0.001 . 1 . . . B 1 PHE HZ . 34070 1 147 . 2 2 2 2 VAL H H 1 8.060 0.003 . 1 . . . B 2 VAL H . 34070 1 148 . 2 2 2 2 VAL HA H 1 4.079 0.005 . 1 . . . B 2 VAL HA . 34070 1 149 . 2 2 2 2 VAL HB H 1 1.902 0.004 . 1 . . . B 2 VAL HB . 34070 1 150 . 2 2 2 2 VAL HG11 H 1 0.852 0.002 . 1 . . . B 2 VAL HG11 . 34070 1 151 . 2 2 2 2 VAL HG12 H 1 0.852 0.002 . 1 . . . B 2 VAL HG12 . 34070 1 152 . 2 2 2 2 VAL HG13 H 1 0.852 0.002 . 1 . . . B 2 VAL HG13 . 34070 1 153 . 2 2 2 2 VAL HG21 H 1 0.859 0.009 . 1 . . . B 2 VAL HG21 . 34070 1 154 . 2 2 2 2 VAL HG22 H 1 0.859 0.009 . 1 . . . B 2 VAL HG22 . 34070 1 155 . 2 2 2 2 VAL HG23 H 1 0.859 0.009 . 1 . . . B 2 VAL HG23 . 34070 1 156 . 2 2 3 3 LYS H H 1 8.192 0.002 . 1 . . . B 3 LYS H . 34070 1 157 . 2 2 3 3 LYS HA H 1 4.238 0.006 . 1 . . . B 3 LYS HA . 34070 1 158 . 2 2 3 3 LYS HB3 H 1 1.648 0.002 . 2 . . . B 3 LYS HB3 . 34070 1 159 . 2 2 3 3 LYS HG2 H 1 1.473 0.004 . 2 . . . B 3 LYS HG2 . 34070 1 160 . 2 2 3 3 LYS HG3 H 1 1.375 0.006 . 2 . . . B 3 LYS HG3 . 34070 1 161 . 2 2 3 3 LYS HD2 H 1 1.637 0.004 . 2 . . . B 3 LYS HD2 . 34070 1 162 . 2 2 3 3 LYS HD3 H 1 1.637 0.004 . 2 . . . B 3 LYS HD3 . 34070 1 163 . 2 2 3 3 LYS HE2 H 1 2.915 0.005 . 2 . . . B 3 LYS HE2 . 34070 1 164 . 2 2 3 3 LYS HE3 H 1 2.915 0.005 . 2 . . . B 3 LYS HE3 . 34070 1 165 . 2 2 4 4 GLN H H 1 8.092 0.002 . 1 . . . B 4 GLN H . 34070 1 166 . 2 2 4 4 GLN HA H 1 4.485 0.000 . 1 . . . B 4 GLN HA . 34070 1 167 . 2 2 4 4 GLN HB2 H 1 2.024 0.004 . 2 . . . B 4 GLN HB2 . 34070 1 168 . 2 2 4 4 GLN HB3 H 1 1.940 0.003 . 2 . . . B 4 GLN HB3 . 34070 1 169 . 2 2 4 4 GLN HG2 H 1 2.231 0.002 . 2 . . . B 4 GLN HG2 . 34070 1 170 . 2 2 4 4 GLN HG3 H 1 2.224 0.002 . 2 . . . B 4 GLN HG3 . 34070 1 171 . 2 2 4 4 GLN HE21 H 1 7.338 0.001 . 2 . . . B 4 GLN HE21 . 34070 1 172 . 2 2 4 4 GLN HE22 H 1 6.647 0.001 . 2 . . . B 4 GLN HE22 . 34070 1 173 . 2 2 5 5 HIS H H 1 8.570 0.001 . 1 . . . B 5 HIS H . 34070 1 174 . 2 2 5 5 HIS HA H 1 4.497 0.023 . 1 . . . B 5 HIS HA . 34070 1 175 . 2 2 5 5 HIS HB2 H 1 3.518 0.005 . 2 . . . B 5 HIS HB2 . 34070 1 176 . 2 2 5 5 HIS HB3 H 1 3.180 0.001 . 2 . . . B 5 HIS HB3 . 34070 1 177 . 2 2 5 5 HIS HD2 H 1 7.357 0.001 . 1 . . . B 5 HIS HD2 . 34070 1 178 . 2 2 5 5 HIS HE1 H 1 8.496 0.001 . 1 . . . B 5 HIS HE1 . 34070 1 179 . 2 2 6 6 LEU H H 1 8.942 0.002 . 1 . . . B 6 LEU H . 34070 1 180 . 2 2 6 6 LEU HA H 1 4.480 0.002 . 1 . . . B 6 LEU HA . 34070 1 181 . 2 2 6 6 LEU HB2 H 1 1.694 0.001 . 2 . . . B 6 LEU HB2 . 34070 1 182 . 2 2 6 6 LEU HB3 H 1 0.913 0.014 . 2 . . . B 6 LEU HB3 . 34070 1 183 . 2 2 6 6 LEU HG H 1 1.555 0.004 . 1 . . . B 6 LEU HG . 34070 1 184 . 2 2 6 6 LEU HD11 H 1 0.850 0.001 . 1 . . . B 6 LEU HD11 . 34070 1 185 . 2 2 6 6 LEU HD12 H 1 0.850 0.001 . 1 . . . B 6 LEU HD12 . 34070 1 186 . 2 2 6 6 LEU HD13 H 1 0.850 0.001 . 1 . . . B 6 LEU HD13 . 34070 1 187 . 2 2 6 6 LEU HD21 H 1 0.712 0.004 . 1 . . . B 6 LEU HD21 . 34070 1 188 . 2 2 6 6 LEU HD22 H 1 0.712 0.004 . 1 . . . B 6 LEU HD22 . 34070 1 189 . 2 2 6 6 LEU HD23 H 1 0.712 0.004 . 1 . . . B 6 LEU HD23 . 34070 1 190 . 2 2 7 7 CYS H H 1 8.217 0.001 . 1 . . . B 7 CYS H . 34070 1 191 . 2 2 7 7 CYS HA H 1 4.925 0.001 . 1 . . . B 7 CYS HA . 34070 1 192 . 2 2 7 7 CYS HB2 H 1 3.200 0.007 . 2 . . . B 7 CYS HB2 . 34070 1 193 . 2 2 7 7 CYS HB3 H 1 2.931 0.002 . 2 . . . B 7 CYS HB3 . 34070 1 194 . 2 2 8 8 GLY H H 1 8.959 0.006 . 1 . . . B 8 GLY H . 34070 1 195 . 2 2 8 8 GLY HA2 H 1 3.965 0.000 . 2 . . . B 8 GLY HA2 . 34070 1 196 . 2 2 8 8 GLY HA3 H 1 3.781 0.003 . 2 . . . B 8 GLY HA3 . 34070 1 197 . 2 2 9 9 SER H H 1 8.968 0.001 . 1 . . . B 9 SER H . 34070 1 198 . 2 2 9 9 SER HA H 1 4.064 0.001 . 1 . . . B 9 SER HA . 34070 1 199 . 2 2 9 9 SER HB2 H 1 3.846 0.002 . 2 . . . B 9 SER HB2 . 34070 1 200 . 2 2 9 9 SER HB3 H 1 3.846 0.002 . 2 . . . B 9 SER HB3 . 34070 1 201 . 2 2 10 10 HIS H H 1 7.952 0.001 . 1 . . . B 10 HIS H . 34070 1 202 . 2 2 10 10 HIS HA H 1 4.474 0.001 . 1 . . . B 10 HIS HA . 34070 1 203 . 2 2 10 10 HIS HB2 H 1 3.525 0.005 . 2 . . . B 10 HIS HB2 . 34070 1 204 . 2 2 10 10 HIS HB3 H 1 3.242 0.008 . 2 . . . B 10 HIS HB3 . 34070 1 205 . 2 2 10 10 HIS HD2 H 1 7.430 0.000 . 1 . . . B 10 HIS HD2 . 34070 1 206 . 2 2 10 10 HIS HE1 H 1 8.637 0.000 . 1 . . . B 10 HIS HE1 . 34070 1 207 . 2 2 11 11 LEU H H 1 7.013 0.001 . 1 . . . B 11 LEU H . 34070 1 208 . 2 2 11 11 LEU HA H 1 3.981 0.003 . 1 . . . B 11 LEU HA . 34070 1 209 . 2 2 11 11 LEU HB2 H 1 1.862 0.001 . 2 . . . B 11 LEU HB2 . 34070 1 210 . 2 2 11 11 LEU HB3 H 1 1.178 0.003 . 2 . . . B 11 LEU HB3 . 34070 1 211 . 2 2 11 11 LEU HG H 1 1.335 0.005 . 1 . . . B 11 LEU HG . 34070 1 212 . 2 2 11 11 LEU HD11 H 1 0.797 0.005 . 1 . . . B 11 LEU HD11 . 34070 1 213 . 2 2 11 11 LEU HD12 H 1 0.797 0.005 . 1 . . . B 11 LEU HD12 . 34070 1 214 . 2 2 11 11 LEU HD13 H 1 0.797 0.005 . 1 . . . B 11 LEU HD13 . 34070 1 215 . 2 2 11 11 LEU HD21 H 1 0.725 0.003 . 1 . . . B 11 LEU HD21 . 34070 1 216 . 2 2 11 11 LEU HD22 H 1 0.725 0.003 . 1 . . . B 11 LEU HD22 . 34070 1 217 . 2 2 11 11 LEU HD23 H 1 0.725 0.003 . 1 . . . B 11 LEU HD23 . 34070 1 218 . 2 2 12 12 VAL H H 1 7.248 0.001 . 1 . . . B 12 VAL H . 34070 1 219 . 2 2 12 12 VAL HA H 1 3.358 0.003 . 1 . . . B 12 VAL HA . 34070 1 220 . 2 2 12 12 VAL HB H 1 2.040 0.006 . 1 . . . B 12 VAL HB . 34070 1 221 . 2 2 12 12 VAL HG11 H 1 0.949 0.003 . 1 . . . B 12 VAL HG11 . 34070 1 222 . 2 2 12 12 VAL HG12 H 1 0.949 0.003 . 1 . . . B 12 VAL HG12 . 34070 1 223 . 2 2 12 12 VAL HG13 H 1 0.949 0.003 . 1 . . . B 12 VAL HG13 . 34070 1 224 . 2 2 12 12 VAL HG21 H 1 0.907 0.001 . 1 . . . B 12 VAL HG21 . 34070 1 225 . 2 2 12 12 VAL HG22 H 1 0.907 0.001 . 1 . . . B 12 VAL HG22 . 34070 1 226 . 2 2 12 12 VAL HG23 H 1 0.907 0.001 . 1 . . . B 12 VAL HG23 . 34070 1 227 . 2 2 13 13 GLU H H 1 7.955 0.001 . 1 . . . B 13 GLU H . 34070 1 228 . 2 2 13 13 GLU HA H 1 4.055 0.003 . 1 . . . B 13 GLU HA . 34070 1 229 . 2 2 13 13 GLU HB2 H 1 2.128 0.003 . 2 . . . B 13 GLU HB2 . 34070 1 230 . 2 2 13 13 GLU HB3 H 1 2.051 0.005 . 2 . . . B 13 GLU HB3 . 34070 1 231 . 2 2 13 13 GLU HG2 H 1 2.504 0.006 . 2 . . . B 13 GLU HG2 . 34070 1 232 . 2 2 14 14 ALA H H 1 7.729 0.001 . 1 . . . B 14 ALA H . 34070 1 233 . 2 2 14 14 ALA HA H 1 4.060 0.003 . 1 . . . B 14 ALA HA . 34070 1 234 . 2 2 14 14 ALA HB1 H 1 1.455 0.001 . 1 . . . B 14 ALA HB1 . 34070 1 235 . 2 2 14 14 ALA HB2 H 1 1.455 0.001 . 1 . . . B 14 ALA HB2 . 34070 1 236 . 2 2 14 14 ALA HB3 H 1 1.455 0.001 . 1 . . . B 14 ALA HB3 . 34070 1 237 . 2 2 15 15 LEU H H 1 8.084 0.001 . 1 . . . B 15 LEU H . 34070 1 238 . 2 2 15 15 LEU HA H 1 3.923 0.001 . 1 . . . B 15 LEU HA . 34070 1 239 . 2 2 15 15 LEU HB2 H 1 1.545 0.003 . 2 . . . B 15 LEU HB2 . 34070 1 240 . 2 2 15 15 LEU HB3 H 1 1.130 0.002 . 2 . . . B 15 LEU HB3 . 34070 1 241 . 2 2 15 15 LEU HD11 H 1 0.696 0.006 . 1 . . . B 15 LEU HD11 . 34070 1 242 . 2 2 15 15 LEU HD12 H 1 0.696 0.006 . 1 . . . B 15 LEU HD12 . 34070 1 243 . 2 2 15 15 LEU HD13 H 1 0.696 0.006 . 1 . . . B 15 LEU HD13 . 34070 1 244 . 2 2 15 15 LEU HD21 H 1 0.554 0.001 . 1 . . . B 15 LEU HD21 . 34070 1 245 . 2 2 15 15 LEU HD22 H 1 0.554 0.001 . 1 . . . B 15 LEU HD22 . 34070 1 246 . 2 2 15 15 LEU HD23 H 1 0.554 0.001 . 1 . . . B 15 LEU HD23 . 34070 1 247 . 2 2 16 16 TYR H H 1 8.176 0.002 . 1 . . . B 16 TYR H . 34070 1 248 . 2 2 16 16 TYR HA H 1 4.182 0.001 . 1 . . . B 16 TYR HA . 34070 1 249 . 2 2 16 16 TYR HB2 H 1 3.102 0.001 . 2 . . . B 16 TYR HB2 . 34070 1 250 . 2 2 16 16 TYR HB3 H 1 3.102 0.001 . 2 . . . B 16 TYR HB3 . 34070 1 251 . 2 2 16 16 TYR HD1 H 1 7.083 0.001 . 3 . . . B 16 TYR HD1 . 34070 1 252 . 2 2 16 16 TYR HD2 H 1 7.083 0.001 . 3 . . . B 16 TYR HD2 . 34070 1 253 . 2 2 16 16 TYR HE1 H 1 6.734 0.002 . 3 . . . B 16 TYR HE1 . 34070 1 254 . 2 2 16 16 TYR HE2 H 1 6.734 0.002 . 3 . . . B 16 TYR HE2 . 34070 1 255 . 2 2 17 17 LEU H H 1 7.918 0.004 . 1 . . . B 17 LEU H . 34070 1 256 . 2 2 17 17 LEU HA H 1 4.046 0.002 . 1 . . . B 17 LEU HA . 34070 1 257 . 2 2 17 17 LEU HB2 H 1 1.881 0.007 . 2 . . . B 17 LEU HB2 . 34070 1 258 . 2 2 17 17 LEU HB3 H 1 1.615 0.004 . 2 . . . B 17 LEU HB3 . 34070 1 259 . 2 2 17 17 LEU HG H 1 1.867 0.000 . 1 . . . B 17 LEU HG . 34070 1 260 . 2 2 17 17 LEU HD11 H 1 0.935 0.003 . 1 . . . B 17 LEU HD11 . 34070 1 261 . 2 2 17 17 LEU HD12 H 1 0.935 0.003 . 1 . . . B 17 LEU HD12 . 34070 1 262 . 2 2 17 17 LEU HD13 H 1 0.935 0.003 . 1 . . . B 17 LEU HD13 . 34070 1 263 . 2 2 17 17 LEU HD21 H 1 0.908 0.002 . 1 . . . B 17 LEU HD21 . 34070 1 264 . 2 2 17 17 LEU HD22 H 1 0.908 0.002 . 1 . . . B 17 LEU HD22 . 34070 1 265 . 2 2 17 17 LEU HD23 H 1 0.908 0.002 . 1 . . . B 17 LEU HD23 . 34070 1 266 . 2 2 18 18 VAL H H 1 8.418 0.002 . 1 . . . B 18 VAL H . 34070 1 267 . 2 2 18 18 VAL HA H 1 3.821 0.001 . 1 . . . B 18 VAL HA . 34070 1 268 . 2 2 18 18 VAL HB H 1 2.080 0.001 . 1 . . . B 18 VAL HB . 34070 1 269 . 2 2 18 18 VAL HG11 H 1 0.993 0.001 . 1 . . . B 18 VAL HG11 . 34070 1 270 . 2 2 18 18 VAL HG12 H 1 0.993 0.001 . 1 . . . B 18 VAL HG12 . 34070 1 271 . 2 2 18 18 VAL HG13 H 1 0.993 0.001 . 1 . . . B 18 VAL HG13 . 34070 1 272 . 2 2 18 18 VAL HG21 H 1 0.857 0.001 . 1 . . . B 18 VAL HG21 . 34070 1 273 . 2 2 18 18 VAL HG22 H 1 0.857 0.001 . 1 . . . B 18 VAL HG22 . 34070 1 274 . 2 2 18 18 VAL HG23 H 1 0.857 0.001 . 1 . . . B 18 VAL HG23 . 34070 1 275 . 2 2 19 19 CYS H H 1 8.628 0.003 . 1 . . . B 19 CYS H . 34070 1 276 . 2 2 19 19 CYS HA H 1 4.702 0.003 . 1 . . . B 19 CYS HA . 34070 1 277 . 2 2 19 19 CYS HB2 H 1 3.183 0.001 . 2 . . . B 19 CYS HB2 . 34070 1 278 . 2 2 19 19 CYS HB3 H 1 2.926 0.005 . 2 . . . B 19 CYS HB3 . 34070 1 279 . 2 2 20 20 GLY H H 1 7.766 0.001 . 1 . . . B 20 GLY H . 34070 1 280 . 2 2 20 20 GLY HA2 H 1 3.874 0.001 . 2 . . . B 20 GLY HA2 . 34070 1 281 . 2 2 20 20 GLY HA3 H 1 3.874 0.001 . 2 . . . B 20 GLY HA3 . 34070 1 282 . 2 2 21 21 GLU H H 1 8.126 0.001 . 1 . . . B 21 GLU H . 34070 1 283 . 2 2 21 21 GLU HA H 1 4.193 0.002 . 1 . . . B 21 GLU HA . 34070 1 284 . 2 2 21 21 GLU HB2 H 1 2.134 0.001 . 2 . . . B 21 GLU HB2 . 34070 1 285 . 2 2 21 21 GLU HB3 H 1 2.049 0.002 . 2 . . . B 21 GLU HB3 . 34070 1 286 . 2 2 21 21 GLU HG2 H 1 2.479 0.060 . 2 . . . B 21 GLU HG2 . 34070 1 287 . 2 2 21 21 GLU HG3 H 1 2.446 0.001 . 2 . . . B 21 GLU HG3 . 34070 1 288 . 2 2 22 22 ARG H H 1 7.862 0.001 . 1 . . . B 22 ARG H . 34070 1 289 . 2 2 22 22 ARG HA H 1 4.183 0.002 . 1 . . . B 22 ARG HA . 34070 1 290 . 2 2 22 22 ARG HB2 H 1 1.898 0.004 . 2 . . . B 22 ARG HB2 . 34070 1 291 . 2 2 22 22 ARG HB3 H 1 1.844 0.003 . 2 . . . B 22 ARG HB3 . 34070 1 292 . 2 2 22 22 ARG HG2 H 1 1.679 0.005 . 2 . . . B 22 ARG HG2 . 34070 1 293 . 2 2 22 22 ARG HG3 H 1 1.679 0.005 . 2 . . . B 22 ARG HG3 . 34070 1 294 . 2 2 22 22 ARG HD2 H 1 3.186 0.003 . 2 . . . B 22 ARG HD2 . 34070 1 295 . 2 2 22 22 ARG HD3 H 1 3.186 0.003 . 2 . . . B 22 ARG HD3 . 34070 1 296 . 2 2 22 22 ARG HE H 1 7.147 0.002 . 1 . . . B 22 ARG HE . 34070 1 297 . 2 2 23 23 GLY H H 1 7.786 0.001 . 1 . . . B 23 GLY H . 34070 1 298 . 2 2 23 23 GLY HA2 H 1 3.887 0.001 . 2 . . . B 23 GLY HA2 . 34070 1 299 . 2 2 23 23 GLY HA3 H 1 3.789 0.008 . 2 . . . B 23 GLY HA3 . 34070 1 300 . 2 2 24 24 PHE H H 1 7.678 0.001 . 1 . . . B 24 PHE H . 34070 1 301 . 2 2 24 24 PHE HA H 1 4.631 0.000 . 1 . . . B 24 PHE HA . 34070 1 302 . 2 2 24 24 PHE HB2 H 1 2.984 0.006 . 2 . . . B 24 PHE HB2 . 34070 1 303 . 2 2 24 24 PHE HB3 H 1 2.868 0.004 . 2 . . . B 24 PHE HB3 . 34070 1 304 . 2 2 24 24 PHE HD1 H 1 6.984 0.002 . 3 . . . B 24 PHE HD1 . 34070 1 305 . 2 2 24 24 PHE HD2 H 1 6.984 0.002 . 3 . . . B 24 PHE HD2 . 34070 1 306 . 2 2 24 24 PHE HE1 H 1 7.149 0.000 . 3 . . . B 24 PHE HE1 . 34070 1 307 . 2 2 24 24 PHE HE2 H 1 7.149 0.000 . 3 . . . B 24 PHE HE2 . 34070 1 308 . 2 2 25 25 PHE H H 1 7.978 0.001 . 1 . . . B 25 PHE H . 34070 1 309 . 2 2 25 25 PHE HA H 1 4.565 0.002 . 1 . . . B 25 PHE HA . 34070 1 310 . 2 2 25 25 PHE HB2 H 1 3.066 0.002 . 2 . . . B 25 PHE HB2 . 34070 1 311 . 2 2 25 25 PHE HB3 H 1 2.944 0.005 . 2 . . . B 25 PHE HB3 . 34070 1 312 . 2 2 25 25 PHE HD1 H 1 7.173 0.001 . 3 . . . B 25 PHE HD1 . 34070 1 313 . 2 2 25 25 PHE HD2 H 1 7.173 0.001 . 3 . . . B 25 PHE HD2 . 34070 1 314 . 2 2 25 25 PHE HE1 H 1 7.275 0.001 . 3 . . . B 25 PHE HE1 . 34070 1 315 . 2 2 25 25 PHE HE2 H 1 7.275 0.001 . 3 . . . B 25 PHE HE2 . 34070 1 316 . 2 2 26 26 TYR H H 1 7.796 0.002 . 1 . . . B 26 TYR H . 34070 1 317 . 2 2 26 26 TYR HA H 1 4.563 0.005 . 1 . . . B 26 TYR HA . 34070 1 318 . 2 2 26 26 TYR HB2 H 1 2.941 0.006 . 2 . . . B 26 TYR HB2 . 34070 1 319 . 2 2 26 26 TYR HB3 H 1 2.898 0.002 . 2 . . . B 26 TYR HB3 . 34070 1 320 . 2 2 26 26 TYR HD1 H 1 7.036 0.004 . 3 . . . B 26 TYR HD1 . 34070 1 321 . 2 2 26 26 TYR HD2 H 1 7.036 0.004 . 3 . . . B 26 TYR HD2 . 34070 1 322 . 2 2 26 26 TYR HE1 H 1 6.756 0.002 . 3 . . . B 26 TYR HE1 . 34070 1 323 . 2 2 26 26 TYR HE2 H 1 6.756 0.002 . 3 . . . B 26 TYR HE2 . 34070 1 324 . 2 2 27 27 THR H H 1 7.690 0.001 . 1 . . . B 27 THR H . 34070 1 325 . 2 2 27 27 THR HA H 1 4.551 0.009 . 1 . . . B 27 THR HA . 34070 1 326 . 2 2 27 27 THR HB H 1 4.068 0.002 . 1 . . . B 27 THR HB . 34070 1 327 . 2 2 27 27 THR HG21 H 1 1.163 0.001 . 1 . . . B 27 THR HG21 . 34070 1 328 . 2 2 27 27 THR HG22 H 1 1.163 0.001 . 1 . . . B 27 THR HG22 . 34070 1 329 . 2 2 27 27 THR HG23 H 1 1.163 0.001 . 1 . . . B 27 THR HG23 . 34070 1 330 . 2 2 28 28 PRO HB2 H 1 2.238 0.002 . 2 . . . B 28 PRO HB2 . 34070 1 331 . 2 2 28 28 PRO HB3 H 1 1.899 0.004 . 2 . . . B 28 PRO HB3 . 34070 1 332 . 2 2 28 28 PRO HG3 H 1 1.942 0.001 . 2 . . . B 28 PRO HG3 . 34070 1 333 . 2 2 28 28 PRO HD2 H 1 3.638 0.001 . 2 . . . B 28 PRO HD2 . 34070 1 334 . 2 2 28 28 PRO HD3 H 1 3.638 0.001 . 2 . . . B 28 PRO HD3 . 34070 1 335 . 2 2 29 29 LYS H H 1 8.135 0.003 . 1 . . . B 29 LYS H . 34070 1 336 . 2 2 29 29 LYS HA H 1 4.315 0.003 . 1 . . . B 29 LYS HA . 34070 1 337 . 2 2 29 29 LYS HB2 H 1 1.817 0.001 . 2 . . . B 29 LYS HB2 . 34070 1 338 . 2 2 29 29 LYS HB3 H 1 1.719 0.002 . 2 . . . B 29 LYS HB3 . 34070 1 339 . 2 2 29 29 LYS HG2 H 1 1.433 0.002 . 2 . . . B 29 LYS HG2 . 34070 1 340 . 2 2 29 29 LYS HG3 H 1 1.433 0.002 . 2 . . . B 29 LYS HG3 . 34070 1 341 . 2 2 29 29 LYS HE2 H 1 2.929 0.003 . 2 . . . B 29 LYS HE2 . 34070 1 342 . 2 2 29 29 LYS HE3 H 1 2.929 0.003 . 2 . . . B 29 LYS HE3 . 34070 1 343 . 2 2 30 30 THR H H 1 7.878 0.001 . 1 . . . B 30 THR H . 34070 1 344 . 2 2 30 30 THR HA H 1 4.290 0.009 . 1 . . . B 30 THR HA . 34070 1 345 . 2 2 30 30 THR HG21 H 1 1.178 0.001 . 1 . . . B 30 THR HG21 . 34070 1 346 . 2 2 30 30 THR HG22 H 1 1.178 0.001 . 1 . . . B 30 THR HG22 . 34070 1 347 . 2 2 30 30 THR HG23 H 1 1.178 0.001 . 1 . . . B 30 THR HG23 . 34070 1 348 . 2 2 31 31 ARG H H 1 8.104 0.000 . 1 . . . B 31 ARG H . 34070 1 349 . 2 2 31 31 ARG HA H 1 4.326 0.001 . 1 . . . B 31 ARG HA . 34070 1 350 . 2 2 31 31 ARG HB2 H 1 1.882 0.003 . 2 . . . B 31 ARG HB2 . 34070 1 351 . 2 2 31 31 ARG HB3 H 1 1.750 0.000 . 2 . . . B 31 ARG HB3 . 34070 1 stop_ save_