data_30657 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30657 _Entry.Title ; Solution Structure of a Heat-Resistant Long-Acting Insulin Analog ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-23 _Entry.Accession_date 2019-08-23 _Entry.Last_release_date 2019-10-02 _Entry.Original_release_date 2019-10-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30657 stop_ 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 Y. Yang Y. . . . 30657 2 M. Weiss M. A. . . 30657 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HORMONE . 30657 'Heat-resistant insulin' . 30657 'protein design' . 30657 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30657 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 60 30657 '1H chemical shifts' 396 30657 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 . . 2020-08-21 . original BMRB . 30657 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6U46 . 30657 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30657 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution Structure of a Heat-Resistant Long-Acting Insulin Analog ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 M. Weiss M. A. . . 30657 1 2 Y. Yang Y. . . . 30657 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30657 _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 . . . . . . 30657 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 7 7 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . . . 30657 1 2 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 58 58 SG . . . . . . . . . . . . 30657 1 3 disulfide single . 1 . 1 CYS 44 44 SG . 1 . 1 CYS 49 49 SG . . . . . . . . . . . . 30657 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30657 _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 ; FVNQHLCGSHLVEALYLVCG ERGFFYTPRTEEGSRRSRGI VEQCCRSICSLYQLENYCG ; _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 59 _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 6787.704 _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 . 30657 1 2 . VAL . 30657 1 3 . ASN . 30657 1 4 . GLN . 30657 1 5 . HIS . 30657 1 6 . LEU . 30657 1 7 . CYS . 30657 1 8 . GLY . 30657 1 9 . SER . 30657 1 10 . HIS . 30657 1 11 . LEU . 30657 1 12 . VAL . 30657 1 13 . GLU . 30657 1 14 . ALA . 30657 1 15 . LEU . 30657 1 16 . TYR . 30657 1 17 . LEU . 30657 1 18 . VAL . 30657 1 19 . CYS . 30657 1 20 . GLY . 30657 1 21 . GLU . 30657 1 22 . ARG . 30657 1 23 . GLY . 30657 1 24 . PHE . 30657 1 25 . PHE . 30657 1 26 . TYR . 30657 1 27 . THR . 30657 1 28 . PRO . 30657 1 29 . ARG . 30657 1 30 . THR . 30657 1 31 . GLU . 30657 1 32 . GLU . 30657 1 33 . GLY . 30657 1 34 . SER . 30657 1 35 . ARG . 30657 1 36 . ARG . 30657 1 37 . SER . 30657 1 38 . ARG . 30657 1 39 . GLY . 30657 1 40 . ILE . 30657 1 41 . VAL . 30657 1 42 . GLU . 30657 1 43 . GLN . 30657 1 44 . CYS . 30657 1 45 . CYS . 30657 1 46 . ARG . 30657 1 47 . SER . 30657 1 48 . ILE . 30657 1 49 . CYS . 30657 1 50 . SER . 30657 1 51 . LEU . 30657 1 52 . TYR . 30657 1 53 . GLN . 30657 1 54 . LEU . 30657 1 55 . GLU . 30657 1 56 . ASN . 30657 1 57 . TYR . 30657 1 58 . CYS . 30657 1 59 . GLY . 30657 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 . PHE 1 1 30657 1 . VAL 2 2 30657 1 . ASN 3 3 30657 1 . GLN 4 4 30657 1 . HIS 5 5 30657 1 . LEU 6 6 30657 1 . CYS 7 7 30657 1 . GLY 8 8 30657 1 . SER 9 9 30657 1 . HIS 10 10 30657 1 . LEU 11 11 30657 1 . VAL 12 12 30657 1 . GLU 13 13 30657 1 . ALA 14 14 30657 1 . LEU 15 15 30657 1 . TYR 16 16 30657 1 . LEU 17 17 30657 1 . VAL 18 18 30657 1 . CYS 19 19 30657 1 . GLY 20 20 30657 1 . GLU 21 21 30657 1 . ARG 22 22 30657 1 . GLY 23 23 30657 1 . PHE 24 24 30657 1 . PHE 25 25 30657 1 . TYR 26 26 30657 1 . THR 27 27 30657 1 . PRO 28 28 30657 1 . ARG 29 29 30657 1 . THR 30 30 30657 1 . GLU 31 31 30657 1 . GLU 32 32 30657 1 . GLY 33 33 30657 1 . SER 34 34 30657 1 . ARG 35 35 30657 1 . ARG 36 36 30657 1 . SER 37 37 30657 1 . ARG 38 38 30657 1 . GLY 39 39 30657 1 . ILE 40 40 30657 1 . VAL 41 41 30657 1 . GLU 42 42 30657 1 . GLN 43 43 30657 1 . CYS 44 44 30657 1 . CYS 45 45 30657 1 . ARG 46 46 30657 1 . SER 47 47 30657 1 . ILE 48 48 30657 1 . CYS 49 49 30657 1 . SER 50 50 30657 1 . LEU 51 51 30657 1 . TYR 52 52 30657 1 . GLN 53 53 30657 1 . LEU 54 54 30657 1 . GLU 55 55 30657 1 . ASN 56 56 30657 1 . TYR 57 57 30657 1 . CYS 58 58 30657 1 . GLY 59 59 30657 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 30657 _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 . 30657 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 30657 _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' 'Komagataella phaffii GS115' . . 644223 . . . . . . . . . . . . 30657 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30657 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 15N] insulin, 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 insulin '[U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30657 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30657 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM unlabled Single-chain insulin, 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 'Single-chain insulin' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30657 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30657 _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 'ionic strength' 0 . mM 30657 1 pH 3.4 . pH 30657 1 pressure 1 . atm 30657 1 temperature 298 . K 30657 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30657 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30657 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30657 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30657 _Software.ID 2 _Software.Type . _Software.Name PIPP _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 30657 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30657 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30657 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30657 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30657 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30657 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30657 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30657 4 . 'structure calculation' 30657 4 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 30657 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30657 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 700 . . . 30657 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 30657 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30657 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30657 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30657 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30657 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30657 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 30657 _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 internal direct 1.0 . . . . . 30657 1 N 15 urea nitrogen . . . . ppm 77 external direct 1.0 . . . . . 30657 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 30657 _Chem_shift_reference.ID 2 _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 internal direct 1 . . . . . 30657 2 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 30657 _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_2 _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 '3D 1H-15N NOESY' . . . 30657 1 2 '3D 1H-15N TOCSY' . . . 30657 1 3 '2D 1H-15N HSQC' . . . 30657 1 4 '2D 1H-1H TOCSY' . . . 30657 1 5 '2D 1H-1H NOESY' . . . 30657 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 PHE HA H 1 4.1600 . . . . . . . A 1 PHE HA . 30657 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.0700 . . . . . . . A 1 PHE HB2 . 30657 1 3 . 1 . 1 1 1 PHE HB3 H 1 3.1400 . . . . . . . A 1 PHE HB3 . 30657 1 4 . 1 . 1 1 1 PHE HD1 H 1 7.1800 . . . . . . . A 1 PHE HD1 . 30657 1 5 . 1 . 1 1 1 PHE HD2 H 1 7.1800 . . . . . . . A 1 PHE HD2 . 30657 1 6 . 1 . 1 1 1 PHE HE1 H 1 7.3100 . . . . . . . A 1 PHE HE1 . 30657 1 7 . 1 . 1 1 1 PHE HE2 H 1 7.3100 . . . . . . . A 1 PHE HE2 . 30657 1 8 . 1 . 1 2 2 VAL H H 1 7.9900 . . . . . . . A 2 VAL H . 30657 1 9 . 1 . 1 2 2 VAL HA H 1 4.0050 . . . . . . . A 2 VAL HA . 30657 1 10 . 1 . 1 2 2 VAL HB H 1 1.7780 . . . . . . . A 2 VAL HB . 30657 1 11 . 1 . 1 2 2 VAL HG11 H 1 0.7530 . . . . . . . A 2 VAL HG11 . 30657 1 12 . 1 . 1 2 2 VAL HG12 H 1 0.7530 . . . . . . . A 2 VAL HG12 . 30657 1 13 . 1 . 1 2 2 VAL HG13 H 1 0.7530 . . . . . . . A 2 VAL HG13 . 30657 1 14 . 1 . 1 2 2 VAL HG21 H 1 0.8200 . . . . . . . A 2 VAL HG21 . 30657 1 15 . 1 . 1 2 2 VAL HG22 H 1 0.8200 . . . . . . . A 2 VAL HG22 . 30657 1 16 . 1 . 1 2 2 VAL HG23 H 1 0.8200 . . . . . . . A 2 VAL HG23 . 30657 1 17 . 1 . 1 2 2 VAL N N 15 125.4600 . . . . . . . A 2 VAL N . 30657 1 18 . 1 . 1 3 3 ASN H H 1 8.4600 . . . . . . . A 3 ASN H . 30657 1 19 . 1 . 1 3 3 ASN HA H 1 4.6500 . . . . . . . A 3 ASN HA . 30657 1 20 . 1 . 1 3 3 ASN HB2 H 1 2.6300 . . . . . . . A 3 ASN HB2 . 30657 1 21 . 1 . 1 3 3 ASN HB3 H 1 2.6300 . . . . . . . A 3 ASN HB3 . 30657 1 22 . 1 . 1 3 3 ASN HD21 H 1 7.4800 . . . . . . . A 3 ASN HD21 . 30657 1 23 . 1 . 1 3 3 ASN HD22 H 1 6.8300 . . . . . . . A 3 ASN HD22 . 30657 1 24 . 1 . 1 3 3 ASN N N 15 124.200 . . . . . . . A 3 ASN N . 30657 1 25 . 1 . 1 3 3 ASN ND2 N 15 111.4700 . . . . . . . A 3 ASN ND2 . 30657 1 26 . 1 . 1 4 4 GLN H H 1 8.4500 . . . . . . . A 4 GLN H . 30657 1 27 . 1 . 1 4 4 GLN HA H 1 4.4600 . . . . . . . A 4 GLN HA . 30657 1 28 . 1 . 1 4 4 GLN HB2 H 1 2.0000 . . . . . . . A 4 GLN HB2 . 30657 1 29 . 1 . 1 4 4 GLN HB3 H 1 1.9000 . . . . . . . A 4 GLN HB3 . 30657 1 30 . 1 . 1 4 4 GLN HG2 H 1 2.1600 . . . . . . . A 4 GLN HG2 . 30657 1 31 . 1 . 1 4 4 GLN HG3 H 1 2.2500 . . . . . . . A 4 GLN HG3 . 30657 1 32 . 1 . 1 4 4 GLN HE21 H 1 7.3500 . . . . . . . A 4 GLN HE21 . 30657 1 33 . 1 . 1 4 4 GLN HE22 H 1 6.7700 . . . . . . . A 4 GLN HE22 . 30657 1 34 . 1 . 1 4 4 GLN N N 15 120.1500 . . . . . . . A 4 GLN N . 30657 1 35 . 1 . 1 4 4 GLN NE2 N 15 112.0800 . . . . . . . A 4 GLN NE2 . 30657 1 36 . 1 . 1 5 5 HIS H H 1 8.7200 . . . . . . . A 5 HIS H . 30657 1 37 . 1 . 1 5 5 HIS HA H 1 4.3400 . . . . . . . A 5 HIS HA . 30657 1 38 . 1 . 1 5 5 HIS HB2 H 1 3.2000 . . . . . . . A 5 HIS HB2 . 30657 1 39 . 1 . 1 5 5 HIS HB3 H 1 3.5000 . . . . . . . A 5 HIS HB3 . 30657 1 40 . 1 . 1 5 5 HIS HD2 H 1 8.5600 . . . . . . . A 5 HIS HD2 . 30657 1 41 . 1 . 1 5 5 HIS HE1 H 1 7.3000 . . . . . . . A 5 HIS HE1 . 30657 1 42 . 1 . 1 5 5 HIS N N 15 119.5000 . . . . . . . A 5 HIS N . 30657 1 43 . 1 . 1 6 6 LEU H H 1 9.0600 . . . . . . . A 6 LEU H . 30657 1 44 . 1 . 1 6 6 LEU HA H 1 4.4500 . . . . . . . A 6 LEU HA . 30657 1 45 . 1 . 1 6 6 LEU HB2 H 1 0.6800 . . . . . . . A 6 LEU HB2 . 30657 1 46 . 1 . 1 6 6 LEU HB3 H 1 1.7460 . . . . . . . A 6 LEU HB3 . 30657 1 47 . 1 . 1 6 6 LEU HG H 1 1.5500 . . . . . . . A 6 LEU HG . 30657 1 48 . 1 . 1 6 6 LEU HD11 H 1 0.8400 . . . . . . . A 6 LEU HD11 . 30657 1 49 . 1 . 1 6 6 LEU HD12 H 1 0.8400 . . . . . . . A 6 LEU HD12 . 30657 1 50 . 1 . 1 6 6 LEU HD13 H 1 0.8400 . . . . . . . A 6 LEU HD13 . 30657 1 51 . 1 . 1 6 6 LEU HD21 H 1 0.6260 . . . . . . . A 6 LEU HD21 . 30657 1 52 . 1 . 1 6 6 LEU HD22 H 1 0.6260 . . . . . . . A 6 LEU HD22 . 30657 1 53 . 1 . 1 6 6 LEU HD23 H 1 0.6260 . . . . . . . A 6 LEU HD23 . 30657 1 54 . 1 . 1 6 6 LEU N N 15 127.4300 . . . . . . . A 6 LEU N . 30657 1 55 . 1 . 1 7 7 CYS H H 1 8.3800 . . . . . . . A 7 CYS H . 30657 1 56 . 1 . 1 7 7 CYS HA H 1 4.9900 . . . . . . . A 7 CYS HA . 30657 1 57 . 1 . 1 7 7 CYS HB2 H 1 3.2000 . . . . . . . A 7 CYS HB2 . 30657 1 58 . 1 . 1 7 7 CYS HB3 H 1 2.8800 . . . . . . . A 7 CYS HB3 . 30657 1 59 . 1 . 1 7 7 CYS N N 15 118.9000 . . . . . . . A 7 CYS N . 30657 1 60 . 1 . 1 8 8 GLY H H 1 9.6200 . . . . . . . A 8 GLY H . 30657 1 61 . 1 . 1 8 8 GLY HA2 H 1 3.8800 . . . . . . . A 8 GLY HA2 . 30657 1 62 . 1 . 1 8 8 GLY HA3 H 1 3.8200 . . . . . . . A 8 GLY HA3 . 30657 1 63 . 1 . 1 8 8 GLY N N 15 113.3200 . . . . . . . A 8 GLY N . 30657 1 64 . 1 . 1 9 9 SER H H 1 8.8800 . . . . . . . A 9 SER H . 30657 1 65 . 1 . 1 9 9 SER HA H 1 2.9900 . . . . . . . A 9 SER HA . 30657 1 66 . 1 . 1 9 9 SER HB2 H 1 3.5800 . . . . . . . A 9 SER HB2 . 30657 1 67 . 1 . 1 9 9 SER HB3 H 1 3.4800 . . . . . . . A 9 SER HB3 . 30657 1 68 . 1 . 1 9 9 SER N N 15 122.3000 . . . . . . . A 9 SER N . 30657 1 69 . 1 . 1 10 10 HIS H H 1 7.6900 . . . . . . . A 10 HIS H . 30657 1 70 . 1 . 1 10 10 HIS HA H 1 4.3000 . . . . . . . A 10 HIS HA . 30657 1 71 . 1 . 1 10 10 HIS HB2 H 1 3.1600 . . . . . . . A 10 HIS HB2 . 30657 1 72 . 1 . 1 10 10 HIS HB3 H 1 3.4400 . . . . . . . A 10 HIS HB3 . 30657 1 73 . 1 . 1 10 10 HIS HD2 H 1 8.5600 . . . . . . . A 10 HIS HD2 . 30657 1 74 . 1 . 1 10 10 HIS HE1 H 1 7.3800 . . . . . . . A 10 HIS HE1 . 30657 1 75 . 1 . 1 10 10 HIS N N 15 118.4000 . . . . . . . A 10 HIS N . 30657 1 76 . 1 . 1 11 11 LEU H H 1 6.8100 . . . . . . . A 11 LEU H . 30657 1 77 . 1 . 1 11 11 LEU HA H 1 3.8900 . . . . . . . A 11 LEU HA . 30657 1 78 . 1 . 1 11 11 LEU HB2 H 1 1.8200 . . . . . . . A 11 LEU HB2 . 30657 1 79 . 1 . 1 11 11 LEU HB3 H 1 1.1100 . . . . . . . A 11 LEU HB3 . 30657 1 80 . 1 . 1 11 11 LEU HG H 1 1.1700 . . . . . . . A 11 LEU HG . 30657 1 81 . 1 . 1 11 11 LEU HD11 H 1 0.6900 . . . . . . . A 11 LEU HD11 . 30657 1 82 . 1 . 1 11 11 LEU HD12 H 1 0.6900 . . . . . . . A 11 LEU HD12 . 30657 1 83 . 1 . 1 11 11 LEU HD13 H 1 0.6900 . . . . . . . A 11 LEU HD13 . 30657 1 84 . 1 . 1 11 11 LEU HD21 H 1 0.7200 . . . . . . . A 11 LEU HD21 . 30657 1 85 . 1 . 1 11 11 LEU HD22 H 1 0.7200 . . . . . . . A 11 LEU HD22 . 30657 1 86 . 1 . 1 11 11 LEU HD23 H 1 0.7200 . . . . . . . A 11 LEU HD23 . 30657 1 87 . 1 . 1 11 11 LEU N N 15 121.4400 . . . . . . . A 11 LEU N . 30657 1 88 . 1 . 1 12 12 VAL H H 1 6.6800 . . . . . . . A 12 VAL H . 30657 1 89 . 1 . 1 12 12 VAL HA H 1 3.2700 . . . . . . . A 12 VAL HA . 30657 1 90 . 1 . 1 12 12 VAL HB H 1 1.7600 . . . . . . . A 12 VAL HB . 30657 1 91 . 1 . 1 12 12 VAL HG11 H 1 0.4600 . . . . . . . A 12 VAL HG11 . 30657 1 92 . 1 . 1 12 12 VAL HG12 H 1 0.4600 . . . . . . . A 12 VAL HG12 . 30657 1 93 . 1 . 1 12 12 VAL HG13 H 1 0.4600 . . . . . . . A 12 VAL HG13 . 30657 1 94 . 1 . 1 12 12 VAL HG21 H 1 0.3600 . . . . . . . A 12 VAL HG21 . 30657 1 95 . 1 . 1 12 12 VAL HG22 H 1 0.3600 . . . . . . . A 12 VAL HG22 . 30657 1 96 . 1 . 1 12 12 VAL HG23 H 1 0.3600 . . . . . . . A 12 VAL HG23 . 30657 1 97 . 1 . 1 12 12 VAL N N 15 113.1000 . . . . . . . A 12 VAL N . 30657 1 98 . 1 . 1 13 13 GLU H H 1 7.5700 . . . . . . . A 13 GLU H . 30657 1 99 . 1 . 1 13 13 GLU HA H 1 3.8500 . . . . . . . A 13 GLU HA . 30657 1 100 . 1 . 1 13 13 GLU HB2 H 1 1.9800 . . . . . . . A 13 GLU HB2 . 30657 1 101 . 1 . 1 13 13 GLU HB3 H 1 1.9000 . . . . . . . A 13 GLU HB3 . 30657 1 102 . 1 . 1 13 13 GLU HG2 H 1 2.3000 . . . . . . . A 13 GLU HG2 . 30657 1 103 . 1 . 1 13 13 GLU HG3 H 1 2.4100 . . . . . . . A 13 GLU HG3 . 30657 1 104 . 1 . 1 13 13 GLU N N 15 118.5100 . . . . . . . A 13 GLU N . 30657 1 105 . 1 . 1 14 14 ALA H H 1 7.4000 . . . . . . . A 14 ALA H . 30657 1 106 . 1 . 1 14 14 ALA HA H 1 4.0700 . . . . . . . A 14 ALA HA . 30657 1 107 . 1 . 1 14 14 ALA HB1 H 1 1.3960 . . . . . . . A 14 ALA HB1 . 30657 1 108 . 1 . 1 14 14 ALA HB2 H 1 1.3960 . . . . . . . A 14 ALA HB2 . 30657 1 109 . 1 . 1 14 14 ALA HB3 H 1 1.3960 . . . . . . . A 14 ALA HB3 . 30657 1 110 . 1 . 1 14 14 ALA N N 15 121.5400 . . . . . . . A 14 ALA N . 30657 1 111 . 1 . 1 15 15 LEU H H 1 7.7200 . . . . . . . A 15 LEU H . 30657 1 112 . 1 . 1 15 15 LEU HA H 1 3.5500 . . . . . . . A 15 LEU HA . 30657 1 113 . 1 . 1 15 15 LEU HB2 H 1 0.7300 . . . . . . . A 15 LEU HB2 . 30657 1 114 . 1 . 1 15 15 LEU HB3 H 1 -0.0470 . . . . . . . A 15 LEU HB3 . 30657 1 115 . 1 . 1 15 15 LEU HG H 1 1.2800 . . . . . . . A 15 LEU HG . 30657 1 116 . 1 . 1 15 15 LEU HD11 H 1 0.4800 . . . . . . . A 15 LEU HD11 . 30657 1 117 . 1 . 1 15 15 LEU HD12 H 1 0.4800 . . . . . . . A 15 LEU HD12 . 30657 1 118 . 1 . 1 15 15 LEU HD13 H 1 0.4800 . . . . . . . A 15 LEU HD13 . 30657 1 119 . 1 . 1 15 15 LEU HD21 H 1 0.6400 . . . . . . . A 15 LEU HD21 . 30657 1 120 . 1 . 1 15 15 LEU HD22 H 1 0.6400 . . . . . . . A 15 LEU HD22 . 30657 1 121 . 1 . 1 15 15 LEU HD23 H 1 0.6400 . . . . . . . A 15 LEU HD23 . 30657 1 122 . 1 . 1 15 15 LEU N N 15 117.8600 . . . . . . . A 15 LEU N . 30657 1 123 . 1 . 1 16 16 TYR H H 1 7.7000 . . . . . . . A 16 TYR H . 30657 1 124 . 1 . 1 16 16 TYR HA H 1 4.1100 . . . . . . . A 16 TYR HA . 30657 1 125 . 1 . 1 16 16 TYR HB2 H 1 2.8900 . . . . . . . A 16 TYR HB2 . 30657 1 126 . 1 . 1 16 16 TYR HB3 H 1 2.9500 . . . . . . . A 16 TYR HB3 . 30657 1 127 . 1 . 1 16 16 TYR HD1 H 1 7.2200 . . . . . . . A 16 TYR HD1 . 30657 1 128 . 1 . 1 16 16 TYR HD2 H 1 7.2200 . . . . . . . A 16 TYR HD2 . 30657 1 129 . 1 . 1 16 16 TYR HE1 H 1 6.7800 . . . . . . . A 16 TYR HE1 . 30657 1 130 . 1 . 1 16 16 TYR HE2 H 1 6.7800 . . . . . . . A 16 TYR HE2 . 30657 1 131 . 1 . 1 16 16 TYR N N 15 118.8200 . . . . . . . A 16 TYR N . 30657 1 132 . 1 . 1 17 17 LEU H H 1 7.7300 . . . . . . . A 17 LEU H . 30657 1 133 . 1 . 1 17 17 LEU HA H 1 3.8000 . . . . . . . A 17 LEU HA . 30657 1 134 . 1 . 1 17 17 LEU HB2 H 1 1.8800 . . . . . . . A 17 LEU HB2 . 30657 1 135 . 1 . 1 17 17 LEU HB3 H 1 1.8300 . . . . . . . A 17 LEU HB3 . 30657 1 136 . 1 . 1 17 17 LEU HG H 1 1.5400 . . . . . . . A 17 LEU HG . 30657 1 137 . 1 . 1 17 17 LEU HD11 H 1 0.8800 . . . . . . . A 17 LEU HD11 . 30657 1 138 . 1 . 1 17 17 LEU HD12 H 1 0.8800 . . . . . . . A 17 LEU HD12 . 30657 1 139 . 1 . 1 17 17 LEU HD13 H 1 0.8800 . . . . . . . A 17 LEU HD13 . 30657 1 140 . 1 . 1 17 17 LEU HD21 H 1 0.9000 . . . . . . . A 17 LEU HD21 . 30657 1 141 . 1 . 1 17 17 LEU HD22 H 1 0.9000 . . . . . . . A 17 LEU HD22 . 30657 1 142 . 1 . 1 17 17 LEU HD23 H 1 0.9000 . . . . . . . A 17 LEU HD23 . 30657 1 143 . 1 . 1 17 17 LEU N N 15 119.8500 . . . . . . . A 17 LEU N . 30657 1 144 . 1 . 1 18 18 VAL H H 1 8.6600 . . . . . . . A 18 VAL H . 30657 1 145 . 1 . 1 18 18 VAL HA H 1 3.7300 . . . . . . . A 18 VAL HA . 30657 1 146 . 1 . 1 18 18 VAL HB H 1 1.9900 . . . . . . . A 18 VAL HB . 30657 1 147 . 1 . 1 18 18 VAL HG11 H 1 0.9300 . . . . . . . A 18 VAL HG11 . 30657 1 148 . 1 . 1 18 18 VAL HG12 H 1 0.9300 . . . . . . . A 18 VAL HG12 . 30657 1 149 . 1 . 1 18 18 VAL HG13 H 1 0.9300 . . . . . . . A 18 VAL HG13 . 30657 1 150 . 1 . 1 18 18 VAL HG21 H 1 0.7900 . . . . . . . A 18 VAL HG21 . 30657 1 151 . 1 . 1 18 18 VAL HG22 H 1 0.7900 . . . . . . . A 18 VAL HG22 . 30657 1 152 . 1 . 1 18 18 VAL HG23 H 1 0.7900 . . . . . . . A 18 VAL HG23 . 30657 1 153 . 1 . 1 18 18 VAL N N 15 117.6200 . . . . . . . A 18 VAL N . 30657 1 154 . 1 . 1 19 19 CYS H H 1 8.5800 . . . . . . . A 19 CYS H . 30657 1 155 . 1 . 1 19 19 CYS HA H 1 4.7100 . . . . . . . A 19 CYS HA . 30657 1 156 . 1 . 1 19 19 CYS HB2 H 1 2.8600 . . . . . . . A 19 CYS HB2 . 30657 1 157 . 1 . 1 19 19 CYS HB3 H 1 3.2900 . . . . . . . A 19 CYS HB3 . 30657 1 158 . 1 . 1 19 19 CYS N N 15 116.3300 . . . . . . . A 19 CYS N . 30657 1 159 . 1 . 1 20 20 GLY H H 1 7.3100 . . . . . . . A 20 GLY H . 30657 1 160 . 1 . 1 20 20 GLY HA2 H 1 3.8900 . . . . . . . A 20 GLY HA2 . 30657 1 161 . 1 . 1 20 20 GLY HA3 H 1 3.7900 . . . . . . . A 20 GLY HA3 . 30657 1 162 . 1 . 1 20 20 GLY N N 15 107.5500 . . . . . . . A 20 GLY N . 30657 1 163 . 1 . 1 21 21 GLU H H 1 9.1500 . . . . . . . A 21 GLU H . 30657 1 164 . 1 . 1 21 21 GLU HA H 1 4.1000 . . . . . . . A 21 GLU HA . 30657 1 165 . 1 . 1 21 21 GLU HB2 H 1 2.1800 . . . . . . . A 21 GLU HB2 . 30657 1 166 . 1 . 1 21 21 GLU HB3 H 1 2.0100 . . . . . . . A 21 GLU HB3 . 30657 1 167 . 1 . 1 21 21 GLU HG2 H 1 2.4500 . . . . . . . A 21 GLU HG2 . 30657 1 168 . 1 . 1 21 21 GLU HG3 H 1 2.4000 . . . . . . . A 21 GLU HG3 . 30657 1 169 . 1 . 1 21 21 GLU N N 15 125.4300 . . . . . . . A 21 GLU N . 30657 1 170 . 1 . 1 22 22 ARG H H 1 7.9400 . . . . . . . A 22 ARG H . 30657 1 171 . 1 . 1 22 22 ARG HA H 1 4.0800 . . . . . . . A 22 ARG HA . 30657 1 172 . 1 . 1 22 22 ARG HB2 H 1 2.1500 . . . . . . . A 22 ARG HB2 . 30657 1 173 . 1 . 1 22 22 ARG HB3 H 1 2.0000 . . . . . . . A 22 ARG HB3 . 30657 1 174 . 1 . 1 22 22 ARG HG2 H 1 1.9300 . . . . . . . A 22 ARG HG2 . 30657 1 175 . 1 . 1 22 22 ARG HG3 H 1 1.7900 . . . . . . . A 22 ARG HG3 . 30657 1 176 . 1 . 1 22 22 ARG HD2 H 1 3.3100 . . . . . . . A 22 ARG HD2 . 30657 1 177 . 1 . 1 22 22 ARG HD3 H 1 3.3100 . . . . . . . A 22 ARG HD3 . 30657 1 178 . 1 . 1 22 22 ARG N N 15 116.6300 . . . . . . . A 22 ARG N . 30657 1 179 . 1 . 1 23 23 GLY H H 1 7.5600 . . . . . . . A 23 GLY H . 30657 1 180 . 1 . 1 23 23 GLY HA2 H 1 4.6500 . . . . . . . A 23 GLY HA2 . 30657 1 181 . 1 . 1 23 23 GLY HA3 H 1 3.7600 . . . . . . . A 23 GLY HA3 . 30657 1 182 . 1 . 1 23 23 GLY N N 15 102.5300 . . . . . . . A 23 GLY N . 30657 1 183 . 1 . 1 24 24 PHE H H 1 8.7400 . . . . . . . A 24 PHE H . 30657 1 184 . 1 . 1 24 24 PHE HA H 1 5.4600 . . . . . . . A 24 PHE HA . 30657 1 185 . 1 . 1 24 24 PHE HB2 H 1 3.1700 . . . . . . . A 24 PHE HB2 . 30657 1 186 . 1 . 1 24 24 PHE HB3 H 1 2.9800 . . . . . . . A 24 PHE HB3 . 30657 1 187 . 1 . 1 24 24 PHE HD1 H 1 6.9400 . . . . . . . A 24 PHE HD1 . 30657 1 188 . 1 . 1 24 24 PHE HD2 H 1 6.9400 . . . . . . . A 24 PHE HD2 . 30657 1 189 . 1 . 1 24 24 PHE HE1 H 1 6.8200 . . . . . . . A 24 PHE HE1 . 30657 1 190 . 1 . 1 24 24 PHE HE2 H 1 6.8200 . . . . . . . A 24 PHE HE2 . 30657 1 191 . 1 . 1 24 24 PHE HZ H 1 7.0240 . . . . . . . A 24 PHE HZ . 30657 1 192 . 1 . 1 24 24 PHE N N 15 112.7600 . . . . . . . A 24 PHE N . 30657 1 193 . 1 . 1 25 25 PHE H H 1 8.5900 . . . . . . . A 25 PHE H . 30657 1 194 . 1 . 1 25 25 PHE HA H 1 4.9800 . . . . . . . A 25 PHE HA . 30657 1 195 . 1 . 1 25 25 PHE HB2 H 1 2.9900 . . . . . . . A 25 PHE HB2 . 30657 1 196 . 1 . 1 25 25 PHE HB3 H 1 2.9300 . . . . . . . A 25 PHE HB3 . 30657 1 197 . 1 . 1 25 25 PHE HD1 H 1 6.9400 . . . . . . . A 25 PHE HD1 . 30657 1 198 . 1 . 1 25 25 PHE HD2 H 1 6.9400 . . . . . . . A 25 PHE HD2 . 30657 1 199 . 1 . 1 25 25 PHE HE1 H 1 7.0700 . . . . . . . A 25 PHE HE1 . 30657 1 200 . 1 . 1 25 25 PHE HE2 H 1 7.0700 . . . . . . . A 25 PHE HE2 . 30657 1 201 . 1 . 1 25 25 PHE N N 15 118.1600 . . . . . . . A 25 PHE N . 30657 1 202 . 1 . 1 26 26 TYR H H 1 8.4900 . . . . . . . A 26 TYR H . 30657 1 203 . 1 . 1 26 26 TYR HA H 1 4.6400 . . . . . . . A 26 TYR HA . 30657 1 204 . 1 . 1 26 26 TYR HB2 H 1 2.6300 . . . . . . . A 26 TYR HB2 . 30657 1 205 . 1 . 1 26 26 TYR HB3 H 1 2.6300 . . . . . . . A 26 TYR HB3 . 30657 1 206 . 1 . 1 26 26 TYR HD1 H 1 7.1300 . . . . . . . A 26 TYR HD1 . 30657 1 207 . 1 . 1 26 26 TYR HD2 H 1 7.1300 . . . . . . . A 26 TYR HD2 . 30657 1 208 . 1 . 1 26 26 TYR HE1 H 1 6.8400 . . . . . . . A 26 TYR HE1 . 30657 1 209 . 1 . 1 26 26 TYR HE2 H 1 6.8400 . . . . . . . A 26 TYR HE2 . 30657 1 210 . 1 . 1 26 26 TYR N N 15 124.1900 . . . . . . . A 26 TYR N . 30657 1 211 . 1 . 1 27 27 THR H H 1 8.1000 . . . . . . . A 27 THR H . 30657 1 212 . 1 . 1 27 27 THR HA H 1 4.4900 . . . . . . . A 27 THR HA . 30657 1 213 . 1 . 1 27 27 THR HB H 1 4.0400 . . . . . . . A 27 THR HB . 30657 1 214 . 1 . 1 27 27 THR HG21 H 1 1.0800 . . . . . . . A 27 THR HG21 . 30657 1 215 . 1 . 1 27 27 THR HG22 H 1 1.0800 . . . . . . . A 27 THR HG22 . 30657 1 216 . 1 . 1 27 27 THR HG23 H 1 1.0800 . . . . . . . A 27 THR HG23 . 30657 1 217 . 1 . 1 27 27 THR N N 15 119.3300 . . . . . . . A 27 THR N . 30657 1 218 . 1 . 1 28 28 PRO HA H 1 4.1200 . . . . . . . A 28 PRO HA . 30657 1 219 . 1 . 1 28 28 PRO HB2 H 1 2.0000 . . . . . . . A 28 PRO HB2 . 30657 1 220 . 1 . 1 28 28 PRO HB3 H 1 2.0000 . . . . . . . A 28 PRO HB3 . 30657 1 221 . 1 . 1 28 28 PRO HG2 H 1 1.8400 . . . . . . . A 28 PRO HG2 . 30657 1 222 . 1 . 1 28 28 PRO HG3 H 1 1.7400 . . . . . . . A 28 PRO HG3 . 30657 1 223 . 1 . 1 28 28 PRO HD2 H 1 3.4500 . . . . . . . A 28 PRO HD2 . 30657 1 224 . 1 . 1 28 28 PRO HD3 H 1 2.3200 . . . . . . . A 28 PRO HD3 . 30657 1 225 . 1 . 1 29 29 ARG H H 1 8.3400 . . . . . . . A 29 ARG H . 30657 1 226 . 1 . 1 29 29 ARG HA H 1 4.4000 . . . . . . . A 29 ARG HA . 30657 1 227 . 1 . 1 29 29 ARG HB2 H 1 1.8800 . . . . . . . A 29 ARG HB2 . 30657 1 228 . 1 . 1 29 29 ARG HB3 H 1 1.8800 . . . . . . . A 29 ARG HB3 . 30657 1 229 . 1 . 1 29 29 ARG HG2 H 1 1.6000 . . . . . . . A 29 ARG HG2 . 30657 1 230 . 1 . 1 29 29 ARG HG3 H 1 1.7600 . . . . . . . A 29 ARG HG3 . 30657 1 231 . 1 . 1 29 29 ARG HD2 H 1 3.0900 . . . . . . . A 29 ARG HD2 . 30657 1 232 . 1 . 1 29 29 ARG HD3 H 1 3.0100 . . . . . . . A 29 ARG HD3 . 30657 1 233 . 1 . 1 29 29 ARG N N 15 121.930 . . . . . . . A 29 ARG N . 30657 1 234 . 1 . 1 30 30 THR H H 1 8.2000 . . . . . . . A 30 THR H . 30657 1 235 . 1 . 1 30 30 THR HA H 1 4.2900 . . . . . . . A 30 THR HA . 30657 1 236 . 1 . 1 30 30 THR HB H 1 4.1700 . . . . . . . A 30 THR HB . 30657 1 237 . 1 . 1 30 30 THR HG21 H 1 1.1600 . . . . . . . A 30 THR HG21 . 30657 1 238 . 1 . 1 30 30 THR HG22 H 1 1.1600 . . . . . . . A 30 THR HG22 . 30657 1 239 . 1 . 1 30 30 THR HG23 H 1 1.1600 . . . . . . . A 30 THR HG23 . 30657 1 240 . 1 . 1 30 30 THR N N 15 116.1600 . . . . . . . A 30 THR N . 30657 1 241 . 1 . 1 31 31 GLU H H 1 8.4200 . . . . . . . A 31 GLU H . 30657 1 242 . 1 . 1 31 31 GLU HA H 1 4.3000 . . . . . . . A 31 GLU HA . 30657 1 243 . 1 . 1 31 31 GLU HB2 H 1 1.9800 . . . . . . . A 31 GLU HB2 . 30657 1 244 . 1 . 1 31 31 GLU HB3 H 1 1.9800 . . . . . . . A 31 GLU HB3 . 30657 1 245 . 1 . 1 31 31 GLU HG2 H 1 2.3800 . . . . . . . A 31 GLU HG2 . 30657 1 246 . 1 . 1 31 31 GLU HG3 H 1 2.3800 . . . . . . . A 31 GLU HG3 . 30657 1 247 . 1 . 1 31 31 GLU N N 15 121.6300 . . . . . . . A 31 GLU N . 30657 1 248 . 1 . 1 32 32 GLU H H 1 8.3200 . . . . . . . A 32 GLU H . 30657 1 249 . 1 . 1 32 32 GLU HA H 1 4.3100 . . . . . . . A 32 GLU HA . 30657 1 250 . 1 . 1 32 32 GLU HB2 H 1 1.9100 . . . . . . . A 32 GLU HB2 . 30657 1 251 . 1 . 1 32 32 GLU HB3 H 1 2.0300 . . . . . . . A 32 GLU HB3 . 30657 1 252 . 1 . 1 32 32 GLU HG2 H 1 2.3600 . . . . . . . A 32 GLU HG2 . 30657 1 253 . 1 . 1 32 32 GLU HG3 H 1 2.3600 . . . . . . . A 32 GLU HG3 . 30657 1 254 . 1 . 1 32 32 GLU N N 15 122.1800 . . . . . . . A 32 GLU N . 30657 1 255 . 1 . 1 33 33 GLY H H 1 8.5400 . . . . . . . A 33 GLY H . 30657 1 256 . 1 . 1 33 33 GLY HA2 H 1 3.8700 . . . . . . . A 33 GLY HA2 . 30657 1 257 . 1 . 1 33 33 GLY HA3 H 1 4.0300 . . . . . . . A 33 GLY HA3 . 30657 1 258 . 1 . 1 33 33 GLY N N 15 110.4100 . . . . . . . A 33 GLY N . 30657 1 259 . 1 . 1 34 34 SER H H 1 8.2700 . . . . . . . A 34 SER H . 30657 1 260 . 1 . 1 34 34 SER HA H 1 4.3800 . . . . . . . A 34 SER HA . 30657 1 261 . 1 . 1 34 34 SER HB2 H 1 3.9200 . . . . . . . A 34 SER HB2 . 30657 1 262 . 1 . 1 34 34 SER HB3 H 1 3.8500 . . . . . . . A 34 SER HB3 . 30657 1 263 . 1 . 1 34 34 SER N N 15 116.2100 . . . . . . . A 34 SER N . 30657 1 264 . 1 . 1 35 35 ARG H H 1 8.3400 . . . . . . . A 35 ARG H . 30657 1 265 . 1 . 1 35 35 ARG HA H 1 4.3000 . . . . . . . A 35 ARG HA . 30657 1 266 . 1 . 1 35 35 ARG HB2 H 1 1.8800 . . . . . . . A 35 ARG HB2 . 30657 1 267 . 1 . 1 35 35 ARG HB3 H 1 1.7500 . . . . . . . A 35 ARG HB3 . 30657 1 268 . 1 . 1 35 35 ARG HG2 H 1 1.5700 . . . . . . . A 35 ARG HG2 . 30657 1 269 . 1 . 1 35 35 ARG HG3 H 1 1.6300 . . . . . . . A 35 ARG HG3 . 30657 1 270 . 1 . 1 35 35 ARG HD2 H 1 3.1300 . . . . . . . A 35 ARG HD2 . 30657 1 271 . 1 . 1 35 35 ARG HD3 H 1 3.1300 . . . . . . . A 35 ARG HD3 . 30657 1 272 . 1 . 1 35 35 ARG N N 15 121.7700 . . . . . . . A 35 ARG N . 30657 1 273 . 1 . 1 36 36 ARG H H 1 8.1400 . . . . . . . A 36 ARG H . 30657 1 274 . 1 . 1 36 36 ARG HA H 1 4.2700 . . . . . . . A 36 ARG HA . 30657 1 275 . 1 . 1 36 36 ARG HB2 H 1 1.8400 . . . . . . . A 36 ARG HB2 . 30657 1 276 . 1 . 1 36 36 ARG HB3 H 1 1.7400 . . . . . . . A 36 ARG HB3 . 30657 1 277 . 1 . 1 36 36 ARG HG2 H 1 1.5300 . . . . . . . A 36 ARG HG2 . 30657 1 278 . 1 . 1 36 36 ARG HG3 H 1 1.5800 . . . . . . . A 36 ARG HG3 . 30657 1 279 . 1 . 1 36 36 ARG HD2 H 1 3.1380 . . . . . . . A 36 ARG HD2 . 30657 1 280 . 1 . 1 36 36 ARG HD3 H 1 3.1380 . . . . . . . A 36 ARG HD3 . 30657 1 281 . 1 . 1 36 36 ARG N N 15 120.2200 . . . . . . . A 36 ARG N . 30657 1 282 . 1 . 1 37 37 SER H H 1 8.1000 . . . . . . . A 37 SER H . 30657 1 283 . 1 . 1 37 37 SER HA H 1 4.4200 . . . . . . . A 37 SER HA . 30657 1 284 . 1 . 1 37 37 SER HB2 H 1 3.8400 . . . . . . . A 37 SER HB2 . 30657 1 285 . 1 . 1 37 37 SER HB3 H 1 3.8600 . . . . . . . A 37 SER HB3 . 30657 1 286 . 1 . 1 37 37 SER N N 15 115.7200 . . . . . . . A 37 SER N . 30657 1 287 . 1 . 1 38 38 ARG H H 1 8.1900 . . . . . . . A 38 ARG H . 30657 1 288 . 1 . 1 38 38 ARG HA H 1 4.4000 . . . . . . . A 38 ARG HA . 30657 1 289 . 1 . 1 38 38 ARG HB2 H 1 1.8400 . . . . . . . A 38 ARG HB2 . 30657 1 290 . 1 . 1 38 38 ARG HB3 H 1 1.7800 . . . . . . . A 38 ARG HB3 . 30657 1 291 . 1 . 1 38 38 ARG HG2 H 1 1.5500 . . . . . . . A 38 ARG HG2 . 30657 1 292 . 1 . 1 38 38 ARG HG3 H 1 1.6400 . . . . . . . A 38 ARG HG3 . 30657 1 293 . 1 . 1 38 38 ARG HD2 H 1 3.1800 . . . . . . . A 38 ARG HD2 . 30657 1 294 . 1 . 1 38 38 ARG HD3 H 1 3.1800 . . . . . . . A 38 ARG HD3 . 30657 1 295 . 1 . 1 38 38 ARG N N 15 120.1100 . . . . . . . A 38 ARG N . 30657 1 296 . 1 . 1 39 39 GLY H H 1 8.4000 . . . . . . . A 39 GLY H . 30657 1 297 . 1 . 1 39 39 GLY HA2 H 1 3.9500 . . . . . . . A 39 GLY HA2 . 30657 1 298 . 1 . 1 39 39 GLY HA3 H 1 4.1000 . . . . . . . A 39 GLY HA3 . 30657 1 299 . 1 . 1 39 39 GLY N N 15 110.5500 . . . . . . . A 39 GLY N . 30657 1 300 . 1 . 1 40 40 ILE HA H 1 3.7100 . . . . . . . A 40 ILE HA . 30657 1 301 . 1 . 1 40 40 ILE HB H 1 1.8200 . . . . . . . A 40 ILE HB . 30657 1 302 . 1 . 1 40 40 ILE HG12 H 1 1.2300 . . . . . . . A 40 ILE HG12 . 30657 1 303 . 1 . 1 40 40 ILE HG13 H 1 1.8100 . . . . . . . A 40 ILE HG13 . 30657 1 304 . 1 . 1 40 40 ILE HG21 H 1 0.6700 . . . . . . . A 40 ILE HG21 . 30657 1 305 . 1 . 1 40 40 ILE HG22 H 1 0.6700 . . . . . . . A 40 ILE HG22 . 30657 1 306 . 1 . 1 40 40 ILE HG23 H 1 0.6700 . . . . . . . A 40 ILE HG23 . 30657 1 307 . 1 . 1 40 40 ILE HD11 H 1 0.4500 . . . . . . . A 40 ILE HD11 . 30657 1 308 . 1 . 1 40 40 ILE HD12 H 1 0.4500 . . . . . . . A 40 ILE HD12 . 30657 1 309 . 1 . 1 40 40 ILE HD13 H 1 0.4500 . . . . . . . A 40 ILE HD13 . 30657 1 310 . 1 . 1 41 41 VAL H H 1 8.1100 . . . . . . . A 41 VAL H . 30657 1 311 . 1 . 1 41 41 VAL HA H 1 3.5600 . . . . . . . A 41 VAL HA . 30657 1 312 . 1 . 1 41 41 VAL HB H 1 2.0100 . . . . . . . A 41 VAL HB . 30657 1 313 . 1 . 1 41 41 VAL HG11 H 1 0.9200 . . . . . . . A 41 VAL HG11 . 30657 1 314 . 1 . 1 41 41 VAL HG12 H 1 0.9200 . . . . . . . A 41 VAL HG12 . 30657 1 315 . 1 . 1 41 41 VAL HG13 H 1 0.9200 . . . . . . . A 41 VAL HG13 . 30657 1 316 . 1 . 1 41 41 VAL HG21 H 1 1.0070 . . . . . . . A 41 VAL HG21 . 30657 1 317 . 1 . 1 41 41 VAL HG22 H 1 1.0070 . . . . . . . A 41 VAL HG22 . 30657 1 318 . 1 . 1 41 41 VAL HG23 H 1 1.0070 . . . . . . . A 41 VAL HG23 . 30657 1 319 . 1 . 1 41 41 VAL N N 15 123.5600 . . . . . . . A 41 VAL N . 30657 1 320 . 1 . 1 42 42 GLU H H 1 8.4600 . . . . . . . A 42 GLU H . 30657 1 321 . 1 . 1 42 42 GLU HA H 1 4.3900 . . . . . . . A 42 GLU HA . 30657 1 322 . 1 . 1 42 42 GLU HB2 H 1 2.0900 . . . . . . . A 42 GLU HB2 . 30657 1 323 . 1 . 1 42 42 GLU HB3 H 1 1.9400 . . . . . . . A 42 GLU HB3 . 30657 1 324 . 1 . 1 42 42 GLU HG2 H 1 2.3600 . . . . . . . A 42 GLU HG2 . 30657 1 325 . 1 . 1 42 42 GLU HG3 H 1 2.3600 . . . . . . . A 42 GLU HG3 . 30657 1 326 . 1 . 1 42 42 GLU N N 15 123.1500 . . . . . . . A 42 GLU N . 30657 1 327 . 1 . 1 43 43 GLN H H 1 8.3000 . . . . . . . A 43 GLN H . 30657 1 328 . 1 . 1 43 43 GLN HA H 1 3.9600 . . . . . . . A 43 GLN HA . 30657 1 329 . 1 . 1 43 43 GLN HB2 H 1 2.0900 . . . . . . . A 43 GLN HB2 . 30657 1 330 . 1 . 1 43 43 GLN HB3 H 1 1.9400 . . . . . . . A 43 GLN HB3 . 30657 1 331 . 1 . 1 43 43 GLN HG2 H 1 2.3000 . . . . . . . A 43 GLN HG2 . 30657 1 332 . 1 . 1 43 43 GLN HG3 H 1 2.4300 . . . . . . . A 43 GLN HG3 . 30657 1 333 . 1 . 1 43 43 GLN HE21 H 1 7.4100 . . . . . . . A 43 GLN HE21 . 30657 1 334 . 1 . 1 43 43 GLN HE22 H 1 6.8900 . . . . . . . A 43 GLN HE22 . 30657 1 335 . 1 . 1 43 43 GLN N N 15 121.5400 . . . . . . . A 43 GLN N . 30657 1 336 . 1 . 1 43 43 GLN NE2 N 15 111.9100 . . . . . . . A 43 GLN NE2 . 30657 1 337 . 1 . 1 44 44 CYS H H 1 8.3450 . . . . . . . A 44 CYS H . 30657 1 338 . 1 . 1 44 44 CYS HA H 1 4.9300 . . . . . . . A 44 CYS HA . 30657 1 339 . 1 . 1 44 44 CYS HB2 H 1 3.2700 . . . . . . . A 44 CYS HB2 . 30657 1 340 . 1 . 1 44 44 CYS HB3 H 1 2.8500 . . . . . . . A 44 CYS HB3 . 30657 1 341 . 1 . 1 44 44 CYS N N 15 109.6200 . . . . . . . A 44 CYS N . 30657 1 342 . 1 . 1 45 45 CYS H H 1 7.9800 . . . . . . . A 45 CYS H . 30657 1 343 . 1 . 1 45 45 CYS HA H 1 4.8560 . . . . . . . A 45 CYS HA . 30657 1 344 . 1 . 1 45 45 CYS HB2 H 1 3.4000 . . . . . . . A 45 CYS HB2 . 30657 1 345 . 1 . 1 45 45 CYS HB3 H 1 3.8600 . . . . . . . A 45 CYS HB3 . 30657 1 346 . 1 . 1 45 45 CYS N N 15 118.0700 . . . . . . . A 45 CYS N . 30657 1 347 . 1 . 1 46 46 ARG H H 1 8.2400 . . . . . . . A 46 ARG H . 30657 1 348 . 1 . 1 46 46 ARG HA H 1 4.0500 . . . . . . . A 46 ARG HA . 30657 1 349 . 1 . 1 46 46 ARG HB2 H 1 2.0000 . . . . . . . A 46 ARG HB2 . 30657 1 350 . 1 . 1 46 46 ARG HB3 H 1 2.1500 . . . . . . . A 46 ARG HB3 . 30657 1 351 . 1 . 1 46 46 ARG HG2 H 1 1.5600 . . . . . . . A 46 ARG HG2 . 30657 1 352 . 1 . 1 46 46 ARG HG3 H 1 1.6800 . . . . . . . A 46 ARG HG3 . 30657 1 353 . 1 . 1 46 46 ARG HD2 H 1 3.1500 . . . . . . . A 46 ARG HD2 . 30657 1 354 . 1 . 1 46 46 ARG HD3 H 1 3.1500 . . . . . . . A 46 ARG HD3 . 30657 1 355 . 1 . 1 46 46 ARG N N 15 118.9700 . . . . . . . A 46 ARG N . 30657 1 356 . 1 . 1 47 47 SER H H 1 7.0700 . . . . . . . A 47 SER H . 30657 1 357 . 1 . 1 47 47 SER HA H 1 4.7400 . . . . . . . A 47 SER HA . 30657 1 358 . 1 . 1 47 47 SER HB2 H 1 4.0650 . . . . . . . A 47 SER HB2 . 30657 1 359 . 1 . 1 47 47 SER HB3 H 1 3.8650 . . . . . . . A 47 SER HB3 . 30657 1 360 . 1 . 1 47 47 SER N N 15 114.6300 . . . . . . . A 47 SER N . 30657 1 361 . 1 . 1 48 48 ILE H H 1 7.7800 . . . . . . . A 48 ILE H . 30657 1 362 . 1 . 1 48 48 ILE HA H 1 4.3100 . . . . . . . A 48 ILE HA . 30657 1 363 . 1 . 1 48 48 ILE HB H 1 1.4750 . . . . . . . A 48 ILE HB . 30657 1 364 . 1 . 1 48 48 ILE HG12 H 1 0.2100 . . . . . . . A 48 ILE HG12 . 30657 1 365 . 1 . 1 48 48 ILE HG13 H 1 0.9600 . . . . . . . A 48 ILE HG13 . 30657 1 366 . 1 . 1 48 48 ILE HG21 H 1 0.5700 . . . . . . . A 48 ILE HG21 . 30657 1 367 . 1 . 1 48 48 ILE HG22 H 1 0.5700 . . . . . . . A 48 ILE HG22 . 30657 1 368 . 1 . 1 48 48 ILE HG23 H 1 0.5700 . . . . . . . A 48 ILE HG23 . 30657 1 369 . 1 . 1 48 48 ILE HD11 H 1 0.4040 . . . . . . . A 48 ILE HD11 . 30657 1 370 . 1 . 1 48 48 ILE HD12 H 1 0.4040 . . . . . . . A 48 ILE HD12 . 30657 1 371 . 1 . 1 48 48 ILE HD13 H 1 0.4040 . . . . . . . A 48 ILE HD13 . 30657 1 372 . 1 . 1 48 48 ILE N N 15 117.5800 . . . . . . . A 48 ILE N . 30657 1 373 . 1 . 1 49 49 CYS HA H 1 4.9800 . . . . . . . A 49 CYS HA . 30657 1 374 . 1 . 1 49 49 CYS HB2 H 1 3.2300 . . . . . . . A 49 CYS HB2 . 30657 1 375 . 1 . 1 49 49 CYS HB3 H 1 2.3400 . . . . . . . A 49 CYS HB3 . 30657 1 376 . 1 . 1 50 50 SER H H 1 8.6600 . . . . . . . A 50 SER H . 30657 1 377 . 1 . 1 50 50 SER HA H 1 4.5400 . . . . . . . A 50 SER HA . 30657 1 378 . 1 . 1 50 50 SER HB2 H 1 3.9600 . . . . . . . A 50 SER HB2 . 30657 1 379 . 1 . 1 50 50 SER HB3 H 1 4.2400 . . . . . . . A 50 SER HB3 . 30657 1 380 . 1 . 1 50 50 SER N N 15 117.2700 . . . . . . . A 50 SER N . 30657 1 381 . 1 . 1 51 51 LEU H H 1 8.6000 . . . . . . . A 51 LEU H . 30657 1 382 . 1 . 1 51 51 LEU HA H 1 3.6500 . . . . . . . A 51 LEU HA . 30657 1 383 . 1 . 1 51 51 LEU HB2 H 1 1.2700 . . . . . . . A 51 LEU HB2 . 30657 1 384 . 1 . 1 51 51 LEU HB3 H 1 1.1200 . . . . . . . A 51 LEU HB3 . 30657 1 385 . 1 . 1 51 51 LEU HG H 1 1.2700 . . . . . . . A 51 LEU HG . 30657 1 386 . 1 . 1 51 51 LEU HD11 H 1 0.7870 . . . . . . . A 51 LEU HD11 . 30657 1 387 . 1 . 1 51 51 LEU HD12 H 1 0.7870 . . . . . . . A 51 LEU HD12 . 30657 1 388 . 1 . 1 51 51 LEU HD13 H 1 0.7870 . . . . . . . A 51 LEU HD13 . 30657 1 389 . 1 . 1 51 51 LEU HD21 H 1 0.6750 . . . . . . . A 51 LEU HD21 . 30657 1 390 . 1 . 1 51 51 LEU HD22 H 1 0.6750 . . . . . . . A 51 LEU HD22 . 30657 1 391 . 1 . 1 51 51 LEU HD23 H 1 0.6750 . . . . . . . A 51 LEU HD23 . 30657 1 392 . 1 . 1 51 51 LEU N N 15 122.1000 . . . . . . . A 51 LEU N . 30657 1 393 . 1 . 1 52 52 TYR H H 1 7.5000 . . . . . . . A 52 TYR H . 30657 1 394 . 1 . 1 52 52 TYR HA H 1 4.1100 . . . . . . . A 52 TYR HA . 30657 1 395 . 1 . 1 52 52 TYR HB2 H 1 2.8900 . . . . . . . A 52 TYR HB2 . 30657 1 396 . 1 . 1 52 52 TYR HB3 H 1 2.9400 . . . . . . . A 52 TYR HB3 . 30657 1 397 . 1 . 1 52 52 TYR HD1 H 1 7.0100 . . . . . . . A 52 TYR HD1 . 30657 1 398 . 1 . 1 52 52 TYR HD2 H 1 7.0100 . . . . . . . A 52 TYR HD2 . 30657 1 399 . 1 . 1 52 52 TYR HE1 H 1 6.8200 . . . . . . . A 52 TYR HE1 . 30657 1 400 . 1 . 1 52 52 TYR HE2 H 1 6.8200 . . . . . . . A 52 TYR HE2 . 30657 1 401 . 1 . 1 52 52 TYR N N 15 115.4400 . . . . . . . A 52 TYR N . 30657 1 402 . 1 . 1 53 53 GLN H H 1 7.5100 . . . . . . . A 53 GLN H . 30657 1 403 . 1 . 1 53 53 GLN HA H 1 3.9300 . . . . . . . A 53 GLN HA . 30657 1 404 . 1 . 1 53 53 GLN HB2 H 1 2.1000 . . . . . . . A 53 GLN HB2 . 30657 1 405 . 1 . 1 53 53 GLN HB3 H 1 1.9900 . . . . . . . A 53 GLN HB3 . 30657 1 406 . 1 . 1 53 53 GLN HG2 H 1 2.3000 . . . . . . . A 53 GLN HG2 . 30657 1 407 . 1 . 1 53 53 GLN HG3 H 1 2.4000 . . . . . . . A 53 GLN HG3 . 30657 1 408 . 1 . 1 53 53 GLN HE21 H 1 7.5400 . . . . . . . A 53 GLN HE21 . 30657 1 409 . 1 . 1 53 53 GLN HE22 H 1 7.0000 . . . . . . . A 53 GLN HE22 . 30657 1 410 . 1 . 1 53 53 GLN N N 15 118.1300 . . . . . . . A 53 GLN N . 30657 1 411 . 1 . 1 53 53 GLN NE2 N 15 112.0800 . . . . . . . A 53 GLN NE2 . 30657 1 412 . 1 . 1 54 54 LEU H H 1 8.0300 . . . . . . . A 54 LEU H . 30657 1 413 . 1 . 1 54 54 LEU HA H 1 4.1200 . . . . . . . A 54 LEU HA . 30657 1 414 . 1 . 1 54 54 LEU HB2 H 1 1.4800 . . . . . . . A 54 LEU HB2 . 30657 1 415 . 1 . 1 54 54 LEU HB3 H 1 1.8800 . . . . . . . A 54 LEU HB3 . 30657 1 416 . 1 . 1 54 54 LEU HG H 1 1.4800 . . . . . . . A 54 LEU HG . 30657 1 417 . 1 . 1 54 54 LEU HD11 H 1 0.7900 . . . . . . . A 54 LEU HD11 . 30657 1 418 . 1 . 1 54 54 LEU HD12 H 1 0.7900 . . . . . . . A 54 LEU HD12 . 30657 1 419 . 1 . 1 54 54 LEU HD13 H 1 0.7900 . . . . . . . A 54 LEU HD13 . 30657 1 420 . 1 . 1 54 54 LEU HD21 H 1 0.7400 . . . . . . . A 54 LEU HD21 . 30657 1 421 . 1 . 1 54 54 LEU HD22 H 1 0.7400 . . . . . . . A 54 LEU HD22 . 30657 1 422 . 1 . 1 54 54 LEU HD23 H 1 0.7400 . . . . . . . A 54 LEU HD23 . 30657 1 423 . 1 . 1 54 54 LEU N N 15 120.6000 . . . . . . . A 54 LEU N . 30657 1 424 . 1 . 1 55 55 GLU H H 1 8.0100 . . . . . . . A 55 GLU H . 30657 1 425 . 1 . 1 55 55 GLU HA H 1 4.3900 . . . . . . . A 55 GLU HA . 30657 1 426 . 1 . 1 55 55 GLU HB2 H 1 2.0600 . . . . . . . A 55 GLU HB2 . 30657 1 427 . 1 . 1 55 55 GLU HB3 H 1 2.3300 . . . . . . . A 55 GLU HB3 . 30657 1 428 . 1 . 1 55 55 GLU HG2 H 1 2.2400 . . . . . . . A 55 GLU HG2 . 30657 1 429 . 1 . 1 55 55 GLU HG3 H 1 2.5600 . . . . . . . A 55 GLU HG3 . 30657 1 430 . 1 . 1 55 55 GLU N N 15 113.3700 . . . . . . . A 55 GLU N . 30657 1 431 . 1 . 1 56 56 ASN H H 1 7.3200 . . . . . . . A 56 ASN H . 30657 1 432 . 1 . 1 56 56 ASN HA H 1 4.4400 . . . . . . . A 56 ASN HA . 30657 1 433 . 1 . 1 56 56 ASN HB2 H 1 2.3800 . . . . . . . A 56 ASN HB2 . 30657 1 434 . 1 . 1 56 56 ASN HB3 H 1 2.5600 . . . . . . . A 56 ASN HB3 . 30657 1 435 . 1 . 1 56 56 ASN HD21 H 1 6.6000 . . . . . . . A 56 ASN HD21 . 30657 1 436 . 1 . 1 56 56 ASN HD22 H 1 7.0800 . . . . . . . A 56 ASN HD22 . 30657 1 437 . 1 . 1 56 56 ASN N N 15 117.6500 . . . . . . . A 56 ASN N . 30657 1 438 . 1 . 1 56 56 ASN ND2 N 15 111.9000 . . . . . . . A 56 ASN ND2 . 30657 1 439 . 1 . 1 57 57 TYR H H 1 7.8700 . . . . . . . A 57 TYR H . 30657 1 440 . 1 . 1 57 57 TYR HA H 1 4.4500 . . . . . . . A 57 TYR HA . 30657 1 441 . 1 . 1 57 57 TYR HB2 H 1 3.5600 . . . . . . . A 57 TYR HB2 . 30657 1 442 . 1 . 1 57 57 TYR HB3 H 1 2.8700 . . . . . . . A 57 TYR HB3 . 30657 1 443 . 1 . 1 57 57 TYR HD1 H 1 7.3200 . . . . . . . A 57 TYR HD1 . 30657 1 444 . 1 . 1 57 57 TYR HD2 H 1 7.3200 . . . . . . . A 57 TYR HD2 . 30657 1 445 . 1 . 1 57 57 TYR HE1 H 1 6.7600 . . . . . . . A 57 TYR HE1 . 30657 1 446 . 1 . 1 57 57 TYR HE2 H 1 6.7600 . . . . . . . A 57 TYR HE2 . 30657 1 447 . 1 . 1 57 57 TYR N N 15 117.3400 . . . . . . . A 57 TYR N . 30657 1 448 . 1 . 1 58 58 CYS H H 1 7.2600 . . . . . . . A 58 CYS H . 30657 1 449 . 1 . 1 58 58 CYS HA H 1 5.4400 . . . . . . . A 58 CYS HA . 30657 1 450 . 1 . 1 58 58 CYS HB2 H 1 2.8500 . . . . . . . A 58 CYS HB2 . 30657 1 451 . 1 . 1 58 58 CYS HB3 H 1 3.2900 . . . . . . . A 58 CYS HB3 . 30657 1 452 . 1 . 1 58 58 CYS N N 15 115.1800 . . . . . . . A 58 CYS N . 30657 1 453 . 1 . 1 59 59 GLY H H 1 8.2000 . . . . . . . A 59 GLY H . 30657 1 454 . 1 . 1 59 59 GLY HA2 H 1 3.9800 . . . . . . . A 59 GLY HA2 . 30657 1 455 . 1 . 1 59 59 GLY HA3 H 1 3.9800 . . . . . . . A 59 GLY HA3 . 30657 1 456 . 1 . 1 59 59 GLY N N 15 112.6700 . . . . . . . A 59 GLY N . 30657 1 stop_ save_