data_30314 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30314 _Entry.Title ; Solution Structure and Dynamics of an Ultra-Stable Single-Chain Insulin Analog STUDIES OF AN ENGINEERED MONOMER AND IMPLICATIONS FOR RECEPTOR BINDING ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-29 _Entry.Accession_date 2017-06-29 _Entry.Last_release_date 2017-07-21 _Entry.Original_release_date 2017-07-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.10 _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 . 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 M. Glidden M. D. . . 30314 2 Y. Yang Y. . . . 30314 3 N. Wickramasinghe N. P. . . 30314 4 M. Weiss M. A. . . 30314 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HORMONE . 30314 heat-stable . 30314 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30314 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 205 30314 '15N chemical shifts' 48 30314 '1H chemical shifts' 299 30314 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 . . 2017-11-08 . original BMRB . 30314 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5WBT 'BMRB Entry Tracking System' 30314 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30314 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure and Dynamics of an Ultra-Stable Single-Chain Insulin Analog STUDIES OF AN ENGINEERED MONOMER AND IMPLICATIONS FOR RECEPTOR BINDING ; _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. Glidden M. D. . . 30314 1 2 Y. Yang Y. . . . 30314 1 3 N. Smith N. . . . 30314 1 4 N. Phillips N. B. . . 30314 1 5 N. Wickramasinghe N. P. . . 30314 1 6 F. Ismail-Beigi F. . . . 30314 1 7 M. Lawrence M. C. . . 30314 1 8 B. Smith B. J. . . 30314 1 9 M. Weiss M. A. . . 30314 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30314 _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 . . . . . . 30314 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30314 _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 ; FVNQHLCGSHLVEALYLVCG ERGFFYTDPTEEGPRRGIVE QCCHSICSLEQLENYCN ; _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 25-110' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6515.308 _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 . 30314 1 2 . VAL . 30314 1 3 . ASN . 30314 1 4 . GLN . 30314 1 5 . HIS . 30314 1 6 . LEU . 30314 1 7 . CYS . 30314 1 8 . GLY . 30314 1 9 . SER . 30314 1 10 . HIS . 30314 1 11 . LEU . 30314 1 12 . VAL . 30314 1 13 . GLU . 30314 1 14 . ALA . 30314 1 15 . LEU . 30314 1 16 . TYR . 30314 1 17 . LEU . 30314 1 18 . VAL . 30314 1 19 . CYS . 30314 1 20 . GLY . 30314 1 21 . GLU . 30314 1 22 . ARG . 30314 1 23 . GLY . 30314 1 24 . PHE . 30314 1 25 . PHE . 30314 1 26 . TYR . 30314 1 27 . THR . 30314 1 28 . ASP . 30314 1 29 . PRO . 30314 1 30 . THR . 30314 1 31 . GLU . 30314 1 32 . GLU . 30314 1 33 . GLY . 30314 1 34 . PRO . 30314 1 35 . ARG . 30314 1 36 . ARG . 30314 1 37 . GLY . 30314 1 38 . ILE . 30314 1 39 . VAL . 30314 1 40 . GLU . 30314 1 41 . GLN . 30314 1 42 . CYS . 30314 1 43 . CYS . 30314 1 44 . HIS . 30314 1 45 . SER . 30314 1 46 . ILE . 30314 1 47 . CYS . 30314 1 48 . SER . 30314 1 49 . LEU . 30314 1 50 . GLU . 30314 1 51 . GLN . 30314 1 52 . LEU . 30314 1 53 . GLU . 30314 1 54 . ASN . 30314 1 55 . TYR . 30314 1 56 . CYS . 30314 1 57 . ASN . 30314 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 30314 1 . VAL 2 2 30314 1 . ASN 3 3 30314 1 . GLN 4 4 30314 1 . HIS 5 5 30314 1 . LEU 6 6 30314 1 . CYS 7 7 30314 1 . GLY 8 8 30314 1 . SER 9 9 30314 1 . HIS 10 10 30314 1 . LEU 11 11 30314 1 . VAL 12 12 30314 1 . GLU 13 13 30314 1 . ALA 14 14 30314 1 . LEU 15 15 30314 1 . TYR 16 16 30314 1 . LEU 17 17 30314 1 . VAL 18 18 30314 1 . CYS 19 19 30314 1 . GLY 20 20 30314 1 . GLU 21 21 30314 1 . ARG 22 22 30314 1 . GLY 23 23 30314 1 . PHE 24 24 30314 1 . PHE 25 25 30314 1 . TYR 26 26 30314 1 . THR 27 27 30314 1 . ASP 28 28 30314 1 . PRO 29 29 30314 1 . THR 30 30 30314 1 . GLU 31 31 30314 1 . GLU 32 32 30314 1 . GLY 33 33 30314 1 . PRO 34 34 30314 1 . ARG 35 35 30314 1 . ARG 36 36 30314 1 . GLY 37 37 30314 1 . ILE 38 38 30314 1 . VAL 39 39 30314 1 . GLU 40 40 30314 1 . GLN 41 41 30314 1 . CYS 42 42 30314 1 . CYS 43 43 30314 1 . HIS 44 44 30314 1 . SER 45 45 30314 1 . ILE 46 46 30314 1 . CYS 47 47 30314 1 . SER 48 48 30314 1 . LEU 49 49 30314 1 . GLU 50 50 30314 1 . GLN 51 51 30314 1 . LEU 52 52 30314 1 . GLU 53 53 30314 1 . ASN 54 54 30314 1 . TYR 55 55 30314 1 . CYS 56 56 30314 1 . ASN 57 57 30314 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 30314 _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 . 30314 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 30314 _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' Pichia . . 4919 . . . . . . . . . . . . 30314 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30314 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] Single chain insulin SCI-b, 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 SCI-b' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30314 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30314 _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' 0 . M 30314 1 pH 7.4 . pH 30314 1 pressure 1 . atm 30314 1 temperature 298 . K 30314 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30314 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 30314 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30314 _Software.ID 3 _Software.Type . _Software.Name X-PLOR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUNGER . . 30314 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30314 3 'structure solution' 30314 3 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30314 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 30314 1 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 30314 _NMR_spectrometer.ID 1 _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 30314 _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 Bruker Avance . 700 . . . 30314 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 30314 _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 '4D Time-shared NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 1 9 '3D HCC-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 1 10 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 1 12 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 1 13 '3D (H)CC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30314 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 30314 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30314 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30314 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30314 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 30314 _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 '4D Time-shared NOESY' . . . 30314 1 2 '3D HNCA' . . . 30314 1 3 '3D CBCA(CO)NH' . . . 30314 1 4 '3D HNCO' . . . 30314 1 5 '3D HNCACB' . . . 30314 1 6 '3D HN(CO)CA' . . . 30314 1 7 '3D 1H-15N TOCSY' . . . 30314 1 8 '3D H(CCO)NH' . . . 30314 1 9 '3D HCC-TOCSY' . . . 30314 1 10 '2D 1H-13C HSQC aromatic' . . . 30314 1 11 '2D 1H-13C HSQC' . . . 30314 1 12 '2D 1H-15N HSQC' . . . 30314 1 13 '3D (H)CC(CO)NH' . . . 30314 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.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 3.990 . . . . . . . A 1 PHE HA . 30314 1 2 . 1 1 1 1 PHE HB2 H 1 3.070 . . . . . . . A 1 PHE HB2 . 30314 1 3 . 1 1 1 1 PHE HB3 H 1 3.070 . . . . . . . A 1 PHE HB3 . 30314 1 4 . 1 1 1 1 PHE HZ H 1 7.347 . . . . . . . A 1 PHE HZ . 30314 1 5 . 1 1 1 1 PHE CA C 13 58.007 . . . . . . . A 1 PHE CA . 30314 1 6 . 1 1 1 1 PHE CB C 13 41.117 . . . . . . . A 1 PHE CB . 30314 1 7 . 1 1 1 1 PHE CZ C 13 131.200 . . . . . . . A 1 PHE CZ . 30314 1 8 . 1 1 2 2 VAL HA H 1 4.059 . . . . . . . A 2 VAL HA . 30314 1 9 . 1 1 2 2 VAL HB H 1 1.939 . . . . . . . A 2 VAL HB . 30314 1 10 . 1 1 2 2 VAL HG11 H 1 0.848 . . . . . . . A 2 VAL HG11 . 30314 1 11 . 1 1 2 2 VAL HG12 H 1 0.848 . . . . . . . A 2 VAL HG12 . 30314 1 12 . 1 1 2 2 VAL HG13 H 1 0.848 . . . . . . . A 2 VAL HG13 . 30314 1 13 . 1 1 2 2 VAL HG21 H 1 0.848 . . . . . . . A 2 VAL HG21 . 30314 1 14 . 1 1 2 2 VAL HG22 H 1 0.848 . . . . . . . A 2 VAL HG22 . 30314 1 15 . 1 1 2 2 VAL HG23 H 1 0.848 . . . . . . . A 2 VAL HG23 . 30314 1 16 . 1 1 2 2 VAL C C 13 174.869 . . . . . . . A 2 VAL C . 30314 1 17 . 1 1 2 2 VAL CA C 13 61.740 . . . . . . . A 2 VAL CA . 30314 1 18 . 1 1 2 2 VAL CB C 13 32.509 . . . . . . . A 2 VAL CB . 30314 1 19 . 1 1 2 2 VAL CG1 C 13 20.586 . . . . . . . A 2 VAL CG1 . 30314 1 20 . 1 1 2 2 VAL CG2 C 13 20.586 . . . . . . . A 2 VAL CG2 . 30314 1 21 . 1 1 3 3 ASN H H 1 8.572 . . . . . . . A 3 ASN H . 30314 1 22 . 1 1 3 3 ASN HA H 1 4.645 . . . . . . . A 3 ASN HA . 30314 1 23 . 1 1 3 3 ASN HB2 H 1 2.812 . . . . . . . A 3 ASN HB2 . 30314 1 24 . 1 1 3 3 ASN C C 13 173.757 . . . . . . . A 3 ASN C . 30314 1 25 . 1 1 3 3 ASN CA C 13 53.285 . . . . . . . A 3 ASN CA . 30314 1 26 . 1 1 3 3 ASN CB C 13 37.984 . . . . . . . A 3 ASN CB . 30314 1 27 . 1 1 3 3 ASN N N 15 122.295 . . . . . . . A 3 ASN N . 30314 1 28 . 1 1 3 3 ASN ND2 N 15 111.640 . . . . . . . A 3 ASN ND2 . 30314 1 29 . 1 1 4 4 GLN H H 1 8.147 . . . . . . . A 4 GLN H . 30314 1 30 . 1 1 4 4 GLN HA H 1 4.573 . . . . . . . A 4 GLN HA . 30314 1 31 . 1 1 4 4 GLN HB2 H 1 2.082 . . . . . . . A 4 GLN HB2 . 30314 1 32 . 1 1 4 4 GLN HB3 H 1 2.007 . . . . . . . A 4 GLN HB3 . 30314 1 33 . 1 1 4 4 GLN HG2 H 1 2.236 . . . . . . . A 4 GLN HG2 . 30314 1 34 . 1 1 4 4 GLN HE21 H 1 7.380 . . . . . . . A 4 GLN HE21 . 30314 1 35 . 1 1 4 4 GLN HE22 H 1 6.796 . . . . . . . A 4 GLN HE22 . 30314 1 36 . 1 1 4 4 GLN C C 13 174.584 . . . . . . . A 4 GLN C . 30314 1 37 . 1 1 4 4 GLN CA C 13 54.322 . . . . . . . A 4 GLN CA . 30314 1 38 . 1 1 4 4 GLN CB C 13 31.193 . . . . . . . A 4 GLN CB . 30314 1 39 . 1 1 4 4 GLN CG C 13 32.619 . . . . . . . A 4 GLN CG . 30314 1 40 . 1 1 4 4 GLN N N 15 117.776 . . . . . . . A 4 GLN N . 30314 1 41 . 1 1 4 4 GLN NE2 N 15 111.668 . . . . . . . A 4 GLN NE2 . 30314 1 42 . 1 1 5 5 HIS H H 1 8.473 . . . . . . . A 5 HIS H . 30314 1 43 . 1 1 5 5 HIS HA H 1 4.389 . . . . . . . A 5 HIS HA . 30314 1 44 . 1 1 5 5 HIS HB2 H 1 3.123 . . . . . . . A 5 HIS HB2 . 30314 1 45 . 1 1 5 5 HIS HB3 H 1 3.503 . . . . . . . A 5 HIS HB3 . 30314 1 46 . 1 1 5 5 HIS C C 13 174.654 . . . . . . . A 5 HIS C . 30314 1 47 . 1 1 5 5 HIS CA C 13 57.968 . . . . . . . A 5 HIS CA . 30314 1 48 . 1 1 5 5 HIS CB C 13 28.986 . . . . . . . A 5 HIS CB . 30314 1 49 . 1 1 5 5 HIS N N 15 120.442 . . . . . . . A 5 HIS N . 30314 1 50 . 1 1 6 6 LEU H H 1 9.050 . . . . . . . A 6 LEU H . 30314 1 51 . 1 1 6 6 LEU HA H 1 4.618 . . . . . . . A 6 LEU HA . 30314 1 52 . 1 1 6 6 LEU HB2 H 1 1.820 . . . . . . . A 6 LEU HB2 . 30314 1 53 . 1 1 6 6 LEU HB3 H 1 0.840 . . . . . . . A 6 LEU HB3 . 30314 1 54 . 1 1 6 6 LEU HG H 1 1.715 . . . . . . . A 6 LEU HG . 30314 1 55 . 1 1 6 6 LEU HD11 H 1 0.811 . . . . . . . A 6 LEU HD11 . 30314 1 56 . 1 1 6 6 LEU HD12 H 1 0.811 . . . . . . . A 6 LEU HD12 . 30314 1 57 . 1 1 6 6 LEU HD13 H 1 0.811 . . . . . . . A 6 LEU HD13 . 30314 1 58 . 1 1 6 6 LEU HD21 H 1 0.949 . . . . . . . A 6 LEU HD21 . 30314 1 59 . 1 1 6 6 LEU HD22 H 1 0.949 . . . . . . . A 6 LEU HD22 . 30314 1 60 . 1 1 6 6 LEU HD23 H 1 0.949 . . . . . . . A 6 LEU HD23 . 30314 1 61 . 1 1 6 6 LEU C C 13 174.727 . . . . . . . A 6 LEU C . 30314 1 62 . 1 1 6 6 LEU CA C 13 53.634 . . . . . . . A 6 LEU CA . 30314 1 63 . 1 1 6 6 LEU CB C 13 44.768 . . . . . . . A 6 LEU CB . 30314 1 64 . 1 1 6 6 LEU CG C 13 25.318 . . . . . . . A 6 LEU CG . 30314 1 65 . 1 1 6 6 LEU CD1 C 13 23.726 . . . . . . . A 6 LEU CD1 . 30314 1 66 . 1 1 6 6 LEU CD2 C 13 26.232 . . . . . . . A 6 LEU CD2 . 30314 1 67 . 1 1 6 6 LEU N N 15 126.976 . . . . . . . A 6 LEU N . 30314 1 68 . 1 1 7 7 CYS HA H 1 5.034 . . . . . . . A 7 CYS HA . 30314 1 69 . 1 1 7 7 CYS HB2 H 1 3.288 . . . . . . . A 7 CYS HB2 . 30314 1 70 . 1 1 7 7 CYS HB3 H 1 3.008 . . . . . . . A 7 CYS HB3 . 30314 1 71 . 1 1 8 8 GLY H H 1 9.517 . . . . . . . A 8 GLY H . 30314 1 72 . 1 1 8 8 GLY HA2 H 1 4.052 . . . . . . . A 8 GLY HA2 . 30314 1 73 . 1 1 8 8 GLY HA3 H 1 3.944 . . . . . . . A 8 GLY HA3 . 30314 1 74 . 1 1 8 8 GLY CA C 13 46.518 . . . . . . . A 8 GLY CA . 30314 1 75 . 1 1 8 8 GLY N N 15 112.470 . . . . . . . A 8 GLY N . 30314 1 76 . 1 1 9 9 SER HA H 1 4.140 . . . . . . . A 9 SER HA . 30314 1 77 . 1 1 9 9 SER HB2 H 1 4.054 . . . . . . . A 9 SER HB2 . 30314 1 78 . 1 1 9 9 SER HB3 H 1 3.937 . . . . . . . A 9 SER HB3 . 30314 1 79 . 1 1 9 9 SER C C 13 175.527 . . . . . . . A 9 SER C . 30314 1 80 . 1 1 9 9 SER CA C 13 61.042 . . . . . . . A 9 SER CA . 30314 1 81 . 1 1 9 9 SER CB C 13 62.086 . . . . . . . A 9 SER CB . 30314 1 82 . 1 1 10 10 HIS H H 1 7.768 . . . . . . . A 10 HIS H . 30314 1 83 . 1 1 10 10 HIS HA H 1 4.507 . . . . . . . A 10 HIS HA . 30314 1 84 . 1 1 10 10 HIS HB2 H 1 3.438 . . . . . . . A 10 HIS HB2 . 30314 1 85 . 1 1 10 10 HIS HB3 H 1 3.239 . . . . . . . A 10 HIS HB3 . 30314 1 86 . 1 1 10 10 HIS C C 13 177.859 . . . . . . . A 10 HIS C . 30314 1 87 . 1 1 10 10 HIS CA C 13 57.975 . . . . . . . A 10 HIS CA . 30314 1 88 . 1 1 10 10 HIS CB C 13 29.700 . . . . . . . A 10 HIS CB . 30314 1 89 . 1 1 10 10 HIS N N 15 119.897 . . . . . . . A 10 HIS N . 30314 1 90 . 1 1 11 11 LEU H H 1 6.967 . . . . . . . A 11 LEU H . 30314 1 91 . 1 1 11 11 LEU HA H 1 4.013 . . . . . . . A 11 LEU HA . 30314 1 92 . 1 1 11 11 LEU HB2 H 1 1.890 . . . . . . . A 11 LEU HB2 . 30314 1 93 . 1 1 11 11 LEU HB3 H 1 1.232 . . . . . . . A 11 LEU HB3 . 30314 1 94 . 1 1 11 11 LEU HG H 1 1.228 . . . . . . . A 11 LEU HG . 30314 1 95 . 1 1 11 11 LEU HD11 H 1 0.694 . . . . . . . A 11 LEU HD11 . 30314 1 96 . 1 1 11 11 LEU HD12 H 1 0.694 . . . . . . . A 11 LEU HD12 . 30314 1 97 . 1 1 11 11 LEU HD13 H 1 0.694 . . . . . . . A 11 LEU HD13 . 30314 1 98 . 1 1 11 11 LEU HD21 H 1 0.741 . . . . . . . A 11 LEU HD21 . 30314 1 99 . 1 1 11 11 LEU HD22 H 1 0.741 . . . . . . . A 11 LEU HD22 . 30314 1 100 . 1 1 11 11 LEU HD23 H 1 0.741 . . . . . . . A 11 LEU HD23 . 30314 1 101 . 1 1 11 11 LEU C C 13 176.599 . . . . . . . A 11 LEU C . 30314 1 102 . 1 1 11 11 LEU CA C 13 57.436 . . . . . . . A 11 LEU CA . 30314 1 103 . 1 1 11 11 LEU CB C 13 39.992 . . . . . . . A 11 LEU CB . 30314 1 104 . 1 1 11 11 LEU CG C 13 26.875 . . . . . . . A 11 LEU CG . 30314 1 105 . 1 1 11 11 LEU CD1 C 13 22.176 . . . . . . . A 11 LEU CD1 . 30314 1 106 . 1 1 11 11 LEU CD2 C 13 25.047 . . . . . . . A 11 LEU CD2 . 30314 1 107 . 1 1 11 11 LEU N N 15 120.791 . . . . . . . A 11 LEU N . 30314 1 108 . 1 1 12 12 VAL H H 1 6.975 . . . . . . . A 12 VAL H . 30314 1 109 . 1 1 12 12 VAL HA H 1 3.215 . . . . . . . A 12 VAL HA . 30314 1 110 . 1 1 12 12 VAL HB H 1 2.116 . . . . . . . A 12 VAL HB . 30314 1 111 . 1 1 12 12 VAL HG11 H 1 1.051 . . . . . . . A 12 VAL HG11 . 30314 1 112 . 1 1 12 12 VAL HG12 H 1 1.051 . . . . . . . A 12 VAL HG12 . 30314 1 113 . 1 1 12 12 VAL HG13 H 1 1.051 . . . . . . . A 12 VAL HG13 . 30314 1 114 . 1 1 12 12 VAL HG21 H 1 0.932 . . . . . . . A 12 VAL HG21 . 30314 1 115 . 1 1 12 12 VAL HG22 H 1 0.932 . . . . . . . A 12 VAL HG22 . 30314 1 116 . 1 1 12 12 VAL HG23 H 1 0.932 . . . . . . . A 12 VAL HG23 . 30314 1 117 . 1 1 12 12 VAL C C 13 177.066 . . . . . . . A 12 VAL C . 30314 1 118 . 1 1 12 12 VAL CA C 13 66.520 . . . . . . . A 12 VAL CA . 30314 1 119 . 1 1 12 12 VAL CB C 13 31.316 . . . . . . . A 12 VAL CB . 30314 1 120 . 1 1 12 12 VAL CG1 C 13 21.357 . . . . . . . A 12 VAL CG1 . 30314 1 121 . 1 1 12 12 VAL CG2 C 13 22.088 . . . . . . . A 12 VAL CG2 . 30314 1 122 . 1 1 12 12 VAL N N 15 117.262 . . . . . . . A 12 VAL N . 30314 1 123 . 1 1 13 13 GLU H H 1 7.895 . . . . . . . A 13 GLU H . 30314 1 124 . 1 1 13 13 GLU HA H 1 4.121 . . . . . . . A 13 GLU HA . 30314 1 125 . 1 1 13 13 GLU HB2 H 1 2.144 . . . . . . . A 13 GLU HB2 . 30314 1 126 . 1 1 13 13 GLU C C 13 178.827 . . . . . . . A 13 GLU C . 30314 1 127 . 1 1 13 13 GLU CA C 13 59.265 . . . . . . . A 13 GLU CA . 30314 1 128 . 1 1 13 13 GLU CB C 13 29.394 . . . . . . . A 13 GLU CB . 30314 1 129 . 1 1 13 13 GLU CG C 13 36.192 . . . . . . . A 13 GLU CG . 30314 1 130 . 1 1 13 13 GLU N N 15 116.843 . . . . . . . A 13 GLU N . 30314 1 131 . 1 1 14 14 ALA H H 1 7.555 . . . . . . . A 14 ALA H . 30314 1 132 . 1 1 14 14 ALA HA H 1 4.128 . . . . . . . A 14 ALA HA . 30314 1 133 . 1 1 14 14 ALA HB1 H 1 1.461 . . . . . . . A 14 ALA HB1 . 30314 1 134 . 1 1 14 14 ALA HB2 H 1 1.461 . . . . . . . A 14 ALA HB2 . 30314 1 135 . 1 1 14 14 ALA HB3 H 1 1.461 . . . . . . . A 14 ALA HB3 . 30314 1 136 . 1 1 14 14 ALA C C 13 179.134 . . . . . . . A 14 ALA C . 30314 1 137 . 1 1 14 14 ALA CA C 13 54.921 . . . . . . . A 14 ALA CA . 30314 1 138 . 1 1 14 14 ALA CB C 13 18.742 . . . . . . . A 14 ALA CB . 30314 1 139 . 1 1 14 14 ALA N N 15 121.171 . . . . . . . A 14 ALA N . 30314 1 140 . 1 1 15 15 LEU H H 1 7.973 . . . . . . . A 15 LEU H . 30314 1 141 . 1 1 15 15 LEU HA H 1 3.759 . . . . . . . A 15 LEU HA . 30314 1 142 . 1 1 15 15 LEU HB2 H 1 0.993 . . . . . . . A 15 LEU HB2 . 30314 1 143 . 1 1 15 15 LEU HB3 H 1 0.172 . . . . . . . A 15 LEU HB3 . 30314 1 144 . 1 1 15 15 LEU HG H 1 1.350 . . . . . . . A 15 LEU HG . 30314 1 145 . 1 1 15 15 LEU HD11 H 1 0.246 . . . . . . . A 15 LEU HD11 . 30314 1 146 . 1 1 15 15 LEU HD12 H 1 0.246 . . . . . . . A 15 LEU HD12 . 30314 1 147 . 1 1 15 15 LEU HD13 H 1 0.246 . . . . . . . A 15 LEU HD13 . 30314 1 148 . 1 1 15 15 LEU HD21 H 1 0.593 . . . . . . . A 15 LEU HD21 . 30314 1 149 . 1 1 15 15 LEU HD22 H 1 0.593 . . . . . . . A 15 LEU HD22 . 30314 1 150 . 1 1 15 15 LEU HD23 H 1 0.593 . . . . . . . A 15 LEU HD23 . 30314 1 151 . 1 1 15 15 LEU C C 13 178.936 . . . . . . . A 15 LEU C . 30314 1 152 . 1 1 15 15 LEU CA C 13 57.354 . . . . . . . A 15 LEU CA . 30314 1 153 . 1 1 15 15 LEU CB C 13 39.837 . . . . . . . A 15 LEU CB . 30314 1 154 . 1 1 15 15 LEU CG C 13 26.219 . . . . . . . A 15 LEU CG . 30314 1 155 . 1 1 15 15 LEU CD1 C 13 25.395 . . . . . . . A 15 LEU CD1 . 30314 1 156 . 1 1 15 15 LEU CD2 C 13 23.514 . . . . . . . A 15 LEU CD2 . 30314 1 157 . 1 1 15 15 LEU N N 15 118.343 . . . . . . . A 15 LEU N . 30314 1 158 . 1 1 16 16 TYR H H 1 8.095 . . . . . . . A 16 TYR H . 30314 1 159 . 1 1 16 16 TYR HA H 1 4.440 . . . . . . . A 16 TYR HA . 30314 1 160 . 1 1 16 16 TYR HB2 H 1 3.217 . . . . . . . A 16 TYR HB2 . 30314 1 161 . 1 1 16 16 TYR C C 13 179.284 . . . . . . . A 16 TYR C . 30314 1 162 . 1 1 16 16 TYR CA C 13 61.703 . . . . . . . A 16 TYR CA . 30314 1 163 . 1 1 16 16 TYR CB C 13 37.706 . . . . . . . A 16 TYR CB . 30314 1 164 . 1 1 16 16 TYR CD1 C 13 133.029 . . . . . . . A 16 TYR CD1 . 30314 1 165 . 1 1 16 16 TYR CD2 C 13 133.029 . . . . . . . A 16 TYR CD2 . 30314 1 166 . 1 1 16 16 TYR CE1 C 13 117.981 . . . . . . . A 16 TYR CE1 . 30314 1 167 . 1 1 16 16 TYR CE2 C 13 117.981 . . . . . . . A 16 TYR CE2 . 30314 1 168 . 1 1 16 16 TYR N N 15 119.165 . . . . . . . A 16 TYR N . 30314 1 169 . 1 1 17 17 LEU H H 1 7.543 . . . . . . . A 17 LEU H . 30314 1 170 . 1 1 17 17 LEU HA H 1 4.161 . . . . . . . A 17 LEU HA . 30314 1 171 . 1 1 17 17 LEU HB2 H 1 1.995 . . . . . . . A 17 LEU HB2 . 30314 1 172 . 1 1 17 17 LEU HB3 H 1 1.791 . . . . . . . A 17 LEU HB3 . 30314 1 173 . 1 1 17 17 LEU HG H 1 1.861 . . . . . . . A 17 LEU HG . 30314 1 174 . 1 1 17 17 LEU HD11 H 1 0.984 . . . . . . . A 17 LEU HD11 . 30314 1 175 . 1 1 17 17 LEU HD12 H 1 0.984 . . . . . . . A 17 LEU HD12 . 30314 1 176 . 1 1 17 17 LEU HD13 H 1 0.984 . . . . . . . A 17 LEU HD13 . 30314 1 177 . 1 1 17 17 LEU HD21 H 1 1.028 . . . . . . . A 17 LEU HD21 . 30314 1 178 . 1 1 17 17 LEU HD22 H 1 1.028 . . . . . . . A 17 LEU HD22 . 30314 1 179 . 1 1 17 17 LEU HD23 H 1 1.028 . . . . . . . A 17 LEU HD23 . 30314 1 180 . 1 1 17 17 LEU C C 13 178.986 . . . . . . . A 17 LEU C . 30314 1 181 . 1 1 17 17 LEU CA C 13 57.420 . . . . . . . A 17 LEU CA . 30314 1 182 . 1 1 17 17 LEU CB C 13 41.856 . . . . . . . A 17 LEU CB . 30314 1 183 . 1 1 17 17 LEU CG C 13 26.724 . . . . . . . A 17 LEU CG . 30314 1 184 . 1 1 17 17 LEU CD1 C 13 23.755 . . . . . . . A 17 LEU CD1 . 30314 1 185 . 1 1 17 17 LEU CD2 C 13 24.544 . . . . . . . A 17 LEU CD2 . 30314 1 186 . 1 1 17 17 LEU N N 15 119.387 . . . . . . . A 17 LEU N . 30314 1 187 . 1 1 18 18 VAL H H 1 8.436 . . . . . . . A 18 VAL H . 30314 1 188 . 1 1 18 18 VAL HA H 1 3.798 . . . . . . . A 18 VAL HA . 30314 1 189 . 1 1 18 18 VAL HB H 1 2.013 . . . . . . . A 18 VAL HB . 30314 1 190 . 1 1 18 18 VAL HG11 H 1 1.037 . . . . . . . A 18 VAL HG11 . 30314 1 191 . 1 1 18 18 VAL HG12 H 1 1.037 . . . . . . . A 18 VAL HG12 . 30314 1 192 . 1 1 18 18 VAL HG13 H 1 1.037 . . . . . . . A 18 VAL HG13 . 30314 1 193 . 1 1 18 18 VAL HG21 H 1 0.911 . . . . . . . A 18 VAL HG21 . 30314 1 194 . 1 1 18 18 VAL HG22 H 1 0.911 . . . . . . . A 18 VAL HG22 . 30314 1 195 . 1 1 18 18 VAL HG23 H 1 0.911 . . . . . . . A 18 VAL HG23 . 30314 1 196 . 1 1 18 18 VAL C C 13 177.846 . . . . . . . A 18 VAL C . 30314 1 197 . 1 1 18 18 VAL CA C 13 65.361 . . . . . . . A 18 VAL CA . 30314 1 198 . 1 1 18 18 VAL CB C 13 32.594 . . . . . . . A 18 VAL CB . 30314 1 199 . 1 1 18 18 VAL CG1 C 13 22.625 . . . . . . . A 18 VAL CG1 . 30314 1 200 . 1 1 18 18 VAL CG2 C 13 21.200 . . . . . . . A 18 VAL CG2 . 30314 1 201 . 1 1 18 18 VAL N N 15 118.017 . . . . . . . A 18 VAL N . 30314 1 202 . 1 1 19 19 CYS HA H 1 4.854 . . . . . . . A 19 CYS HA . 30314 1 203 . 1 1 19 19 CYS HB2 H 1 2.972 . . . . . . . A 19 CYS HB2 . 30314 1 204 . 1 1 19 19 CYS HB3 H 1 3.334 . . . . . . . A 19 CYS HB3 . 30314 1 205 . 1 1 20 20 GLY H H 1 7.668 . . . . . . . A 20 GLY H . 30314 1 206 . 1 1 20 20 GLY HA2 H 1 4.052 . . . . . . . A 20 GLY HA2 . 30314 1 207 . 1 1 20 20 GLY HA3 H 1 3.926 . . . . . . . A 20 GLY HA3 . 30314 1 208 . 1 1 20 20 GLY C C 13 175.727 . . . . . . . A 20 GLY C . 30314 1 209 . 1 1 20 20 GLY CA C 13 46.660 . . . . . . . A 20 GLY CA . 30314 1 210 . 1 1 20 20 GLY N N 15 108.488 . . . . . . . A 20 GLY N . 30314 1 211 . 1 1 21 21 GLU H H 1 9.151 . . . . . . . A 21 GLU H . 30314 1 212 . 1 1 21 21 GLU HA H 1 4.233 . . . . . . . A 21 GLU HA . 30314 1 213 . 1 1 21 21 GLU HB2 H 1 2.142 . . . . . . . A 21 GLU HB2 . 30314 1 214 . 1 1 21 21 GLU HB3 H 1 2.217 . . . . . . . A 21 GLU HB3 . 30314 1 215 . 1 1 21 21 GLU C C 13 177.194 . . . . . . . A 21 GLU C . 30314 1 216 . 1 1 21 21 GLU CA C 13 57.818 . . . . . . . A 21 GLU CA . 30314 1 217 . 1 1 21 21 GLU CB C 13 29.230 . . . . . . . A 21 GLU CB . 30314 1 218 . 1 1 21 21 GLU CG C 13 36.158 . . . . . . . A 21 GLU CG . 30314 1 219 . 1 1 21 21 GLU N N 15 124.869 . . . . . . . A 21 GLU N . 30314 1 220 . 1 1 22 22 ARG H H 1 8.112 . . . . . . . A 22 ARG H . 30314 1 221 . 1 1 22 22 ARG HA H 1 4.219 . . . . . . . A 22 ARG HA . 30314 1 222 . 1 1 22 22 ARG HB2 H 1 2.161 . . . . . . . A 22 ARG HB2 . 30314 1 223 . 1 1 22 22 ARG HG2 H 1 1.931 . . . . . . . A 22 ARG HG2 . 30314 1 224 . 1 1 22 22 ARG HG3 H 1 1.931 . . . . . . . A 22 ARG HG3 . 30314 1 225 . 1 1 22 22 ARG HD2 H 1 3.427 . . . . . . . A 22 ARG HD2 . 30314 1 226 . 1 1 22 22 ARG HD3 H 1 3.379 . . . . . . . A 22 ARG HD3 . 30314 1 227 . 1 1 22 22 ARG C C 13 178.147 . . . . . . . A 22 ARG C . 30314 1 228 . 1 1 22 22 ARG CA C 13 57.963 . . . . . . . A 22 ARG CA . 30314 1 229 . 1 1 22 22 ARG CB C 13 30.901 . . . . . . . A 22 ARG CB . 30314 1 230 . 1 1 22 22 ARG CG C 13 26.736 . . . . . . . A 22 ARG CG . 30314 1 231 . 1 1 22 22 ARG CD C 13 43.986 . . . . . . . A 22 ARG CD . 30314 1 232 . 1 1 22 22 ARG N N 15 118.021 . . . . . . . A 22 ARG N . 30314 1 233 . 1 1 23 23 GLY H H 1 7.309 . . . . . . . A 23 GLY H . 30314 1 234 . 1 1 23 23 GLY HA2 H 1 4.165 . . . . . . . A 23 GLY HA2 . 30314 1 235 . 1 1 23 23 GLY HA3 H 1 3.863 . . . . . . . A 23 GLY HA3 . 30314 1 236 . 1 1 23 23 GLY C C 13 171.206 . . . . . . . A 23 GLY C . 30314 1 237 . 1 1 23 23 GLY CA C 13 44.415 . . . . . . . A 23 GLY CA . 30314 1 238 . 1 1 23 23 GLY N N 15 103.034 . . . . . . . A 23 GLY N . 30314 1 239 . 1 1 24 24 PHE HA H 1 5.172 . . . . . . . A 24 PHE HA . 30314 1 240 . 1 1 24 24 PHE HB2 H 1 3.403 . . . . . . . A 24 PHE HB2 . 30314 1 241 . 1 1 24 24 PHE HB3 H 1 2.974 . . . . . . . A 24 PHE HB3 . 30314 1 242 . 1 1 24 24 PHE CA C 13 55.924 . . . . . . . A 24 PHE CA . 30314 1 243 . 1 1 24 24 PHE CB C 13 41.565 . . . . . . . A 24 PHE CB . 30314 1 244 . 1 1 25 25 PHE HA H 1 4.872 . . . . . . . A 25 PHE HA . 30314 1 245 . 1 1 25 25 PHE HB2 H 1 3.221 . . . . . . . A 25 PHE HB2 . 30314 1 246 . 1 1 25 25 PHE HB3 H 1 3.221 . . . . . . . A 25 PHE HB3 . 30314 1 247 . 1 1 25 25 PHE HZ H 1 7.310 . . . . . . . A 25 PHE HZ . 30314 1 248 . 1 1 25 25 PHE CA C 13 56.730 . . . . . . . A 25 PHE CA . 30314 1 249 . 1 1 25 25 PHE CB C 13 40.233 . . . . . . . A 25 PHE CB . 30314 1 250 . 1 1 25 25 PHE CZ C 13 129.653 . . . . . . . A 25 PHE CZ . 30314 1 251 . 1 1 26 26 TYR H H 1 8.135 . . . . . . . A 26 TYR H . 30314 1 252 . 1 1 26 26 TYR HA H 1 4.635 . . . . . . . A 26 TYR HA . 30314 1 253 . 1 1 26 26 TYR HB2 H 1 2.965 . . . . . . . A 26 TYR HB2 . 30314 1 254 . 1 1 26 26 TYR C C 13 174.417 . . . . . . . A 26 TYR C . 30314 1 255 . 1 1 26 26 TYR CA C 13 58.205 . . . . . . . A 26 TYR CA . 30314 1 256 . 1 1 26 26 TYR CB C 13 39.627 . . . . . . . A 26 TYR CB . 30314 1 257 . 1 1 26 26 TYR CD1 C 13 132.543 . . . . . . . A 26 TYR CD1 . 30314 1 258 . 1 1 26 26 TYR CD2 C 13 132.543 . . . . . . . A 26 TYR CD2 . 30314 1 259 . 1 1 26 26 TYR CE1 C 13 117.853 . . . . . . . A 26 TYR CE1 . 30314 1 260 . 1 1 26 26 TYR CE2 C 13 117.853 . . . . . . . A 26 TYR CE2 . 30314 1 261 . 1 1 26 26 TYR N N 15 121.987 . . . . . . . A 26 TYR N . 30314 1 262 . 1 1 27 27 THR H H 1 7.585 . . . . . . . A 27 THR H . 30314 1 263 . 1 1 27 27 THR HA H 1 4.356 . . . . . . . A 27 THR HA . 30314 1 264 . 1 1 27 27 THR HB H 1 4.104 . . . . . . . A 27 THR HB . 30314 1 265 . 1 1 27 27 THR HG21 H 1 1.157 . . . . . . . A 27 THR HG21 . 30314 1 266 . 1 1 27 27 THR HG22 H 1 1.157 . . . . . . . A 27 THR HG22 . 30314 1 267 . 1 1 27 27 THR HG23 H 1 1.157 . . . . . . . A 27 THR HG23 . 30314 1 268 . 1 1 27 27 THR C C 13 172.779 . . . . . . . A 27 THR C . 30314 1 269 . 1 1 27 27 THR CA C 13 60.795 . . . . . . . A 27 THR CA . 30314 1 270 . 1 1 27 27 THR CB C 13 70.108 . . . . . . . A 27 THR CB . 30314 1 271 . 1 1 27 27 THR CG2 C 13 21.349 . . . . . . . A 27 THR CG2 . 30314 1 272 . 1 1 27 27 THR N N 15 115.782 . . . . . . . A 27 THR N . 30314 1 273 . 1 1 28 28 ASP H H 1 8.387 . . . . . . . A 28 ASP H . 30314 1 274 . 1 1 28 28 ASP HA H 1 4.847 . . . . . . . A 28 ASP HA . 30314 1 275 . 1 1 28 28 ASP HB2 H 1 2.844 . . . . . . . A 28 ASP HB2 . 30314 1 276 . 1 1 28 28 ASP HB3 H 1 2.651 . . . . . . . A 28 ASP HB3 . 30314 1 277 . 1 1 28 28 ASP CA C 13 52.048 . . . . . . . A 28 ASP CA . 30314 1 278 . 1 1 28 28 ASP CB C 13 41.399 . . . . . . . A 28 ASP CB . 30314 1 279 . 1 1 28 28 ASP N N 15 124.119 . . . . . . . A 28 ASP N . 30314 1 280 . 1 1 29 29 PRO HA H 1 4.532 . . . . . . . A 29 PRO HA . 30314 1 281 . 1 1 29 29 PRO HG2 H 1 2.068 . . . . . . . A 29 PRO HG2 . 30314 1 282 . 1 1 29 29 PRO HG3 H 1 2.068 . . . . . . . A 29 PRO HG3 . 30314 1 283 . 1 1 29 29 PRO HD2 H 1 3.911 . . . . . . . A 29 PRO HD2 . 30314 1 284 . 1 1 29 29 PRO C C 13 177.077 . . . . . . . A 29 PRO C . 30314 1 285 . 1 1 29 29 PRO CA C 13 63.787 . . . . . . . A 29 PRO CA . 30314 1 286 . 1 1 29 29 PRO CB C 13 31.945 . . . . . . . A 29 PRO CB . 30314 1 287 . 1 1 29 29 PRO CG C 13 26.950 . . . . . . . A 29 PRO CG . 30314 1 288 . 1 1 29 29 PRO CD C 13 50.641 . . . . . . . A 29 PRO CD . 30314 1 289 . 1 1 30 30 THR H H 1 8.393 . . . . . . . A 30 THR H . 30314 1 290 . 1 1 30 30 THR HA H 1 4.400 . . . . . . . A 30 THR HA . 30314 1 291 . 1 1 30 30 THR HB H 1 4.403 . . . . . . . A 30 THR HB . 30314 1 292 . 1 1 30 30 THR HG21 H 1 1.280 . . . . . . . A 30 THR HG21 . 30314 1 293 . 1 1 30 30 THR HG22 H 1 1.280 . . . . . . . A 30 THR HG22 . 30314 1 294 . 1 1 30 30 THR HG23 H 1 1.280 . . . . . . . A 30 THR HG23 . 30314 1 295 . 1 1 30 30 THR C C 13 174.690 . . . . . . . A 30 THR C . 30314 1 296 . 1 1 30 30 THR CA C 13 62.211 . . . . . . . A 30 THR CA . 30314 1 297 . 1 1 30 30 THR CB C 13 69.563 . . . . . . . A 30 THR CB . 30314 1 298 . 1 1 30 30 THR CG2 C 13 21.400 . . . . . . . A 30 THR CG2 . 30314 1 299 . 1 1 30 30 THR N N 15 111.625 . . . . . . . A 30 THR N . 30314 1 300 . 1 1 31 31 GLU H H 1 8.068 . . . . . . . A 31 GLU H . 30314 1 301 . 1 1 31 31 GLU HA H 1 4.383 . . . . . . . A 31 GLU HA . 30314 1 302 . 1 1 31 31 GLU HB2 H 1 2.149 . . . . . . . A 31 GLU HB2 . 30314 1 303 . 1 1 31 31 GLU HB3 H 1 2.038 . . . . . . . A 31 GLU HB3 . 30314 1 304 . 1 1 31 31 GLU C C 13 175.921 . . . . . . . A 31 GLU C . 30314 1 305 . 1 1 31 31 GLU CA C 13 56.422 . . . . . . . A 31 GLU CA . 30314 1 306 . 1 1 31 31 GLU CB C 13 30.228 . . . . . . . A 31 GLU CB . 30314 1 307 . 1 1 31 31 GLU CG C 13 36.052 . . . . . . . A 31 GLU CG . 30314 1 308 . 1 1 31 31 GLU N N 15 121.990 . . . . . . . A 31 GLU N . 30314 1 309 . 1 1 32 32 GLU H H 1 8.401 . . . . . . . A 32 GLU H . 30314 1 310 . 1 1 32 32 GLU HA H 1 4.385 . . . . . . . A 32 GLU HA . 30314 1 311 . 1 1 32 32 GLU HB2 H 1 2.079 . . . . . . . A 32 GLU HB2 . 30314 1 312 . 1 1 32 32 GLU C C 13 176.344 . . . . . . . A 32 GLU C . 30314 1 313 . 1 1 32 32 GLU CA C 13 56.498 . . . . . . . A 32 GLU CA . 30314 1 314 . 1 1 32 32 GLU CB C 13 30.295 . . . . . . . A 32 GLU CB . 30314 1 315 . 1 1 32 32 GLU CG C 13 36.169 . . . . . . . A 32 GLU CG . 30314 1 316 . 1 1 32 32 GLU N N 15 120.667 . . . . . . . A 32 GLU N . 30314 1 317 . 1 1 33 33 GLY H H 1 8.236 . . . . . . . A 33 GLY H . 30314 1 318 . 1 1 33 33 GLY HA2 H 1 4.279 . . . . . . . A 33 GLY HA2 . 30314 1 319 . 1 1 33 33 GLY HA3 H 1 4.089 . . . . . . . A 33 GLY HA3 . 30314 1 320 . 1 1 33 33 GLY CA C 13 44.761 . . . . . . . A 33 GLY CA . 30314 1 321 . 1 1 33 33 GLY N N 15 109.590 . . . . . . . A 33 GLY N . 30314 1 322 . 1 1 34 34 PRO HA H 1 4.484 . . . . . . . A 34 PRO HA . 30314 1 323 . 1 1 34 34 PRO HG2 H 1 2.062 . . . . . . . A 34 PRO HG2 . 30314 1 324 . 1 1 34 34 PRO HG3 H 1 2.062 . . . . . . . A 34 PRO HG3 . 30314 1 325 . 1 1 34 34 PRO HD2 H 1 3.721 . . . . . . . A 34 PRO HD2 . 30314 1 326 . 1 1 34 34 PRO HD3 H 1 3.678 . . . . . . . A 34 PRO HD3 . 30314 1 327 . 1 1 34 34 PRO C C 13 177.110 . . . . . . . A 34 PRO C . 30314 1 328 . 1 1 34 34 PRO CA C 13 63.530 . . . . . . . A 34 PRO CA . 30314 1 329 . 1 1 34 34 PRO CB C 13 31.940 . . . . . . . A 34 PRO CB . 30314 1 330 . 1 1 34 34 PRO CG C 13 26.989 . . . . . . . A 34 PRO CG . 30314 1 331 . 1 1 34 34 PRO CD C 13 49.612 . . . . . . . A 34 PRO CD . 30314 1 332 . 1 1 35 35 ARG H H 1 8.386 . . . . . . . A 35 ARG H . 30314 1 333 . 1 1 35 35 ARG HA H 1 4.372 . . . . . . . A 35 ARG HA . 30314 1 334 . 1 1 35 35 ARG HB2 H 1 1.942 . . . . . . . A 35 ARG HB2 . 30314 1 335 . 1 1 35 35 ARG HG2 H 1 1.703 . . . . . . . A 35 ARG HG2 . 30314 1 336 . 1 1 35 35 ARG HG3 H 1 1.703 . . . . . . . A 35 ARG HG3 . 30314 1 337 . 1 1 35 35 ARG HD2 H 1 3.213 . . . . . . . A 35 ARG HD2 . 30314 1 338 . 1 1 35 35 ARG C C 13 175.974 . . . . . . . A 35 ARG C . 30314 1 339 . 1 1 35 35 ARG CA C 13 56.167 . . . . . . . A 35 ARG CA . 30314 1 340 . 1 1 35 35 ARG CB C 13 30.153 . . . . . . . A 35 ARG CB . 30314 1 341 . 1 1 35 35 ARG CG C 13 27.014 . . . . . . . A 35 ARG CG . 30314 1 342 . 1 1 35 35 ARG CD C 13 43.177 . . . . . . . A 35 ARG CD . 30314 1 343 . 1 1 35 35 ARG N N 15 119.589 . . . . . . . A 35 ARG N . 30314 1 344 . 1 1 36 36 ARG H H 1 8.286 . . . . . . . A 36 ARG H . 30314 1 345 . 1 1 36 36 ARG HA H 1 4.365 . . . . . . . A 36 ARG HA . 30314 1 346 . 1 1 36 36 ARG HB2 H 1 1.951 . . . . . . . A 36 ARG HB2 . 30314 1 347 . 1 1 36 36 ARG HG2 H 1 1.724 . . . . . . . A 36 ARG HG2 . 30314 1 348 . 1 1 36 36 ARG HG3 H 1 1.724 . . . . . . . A 36 ARG HG3 . 30314 1 349 . 1 1 36 36 ARG HD2 H 1 3.251 . . . . . . . A 36 ARG HD2 . 30314 1 350 . 1 1 36 36 ARG CA C 13 56.622 . . . . . . . A 36 ARG CA . 30314 1 351 . 1 1 36 36 ARG CB C 13 30.322 . . . . . . . A 36 ARG CB . 30314 1 352 . 1 1 36 36 ARG CG C 13 26.838 . . . . . . . A 36 ARG CG . 30314 1 353 . 1 1 36 36 ARG CD C 13 43.112 . . . . . . . A 36 ARG CD . 30314 1 354 . 1 1 36 36 ARG N N 15 121.054 . . . . . . . A 36 ARG N . 30314 1 355 . 1 1 37 37 GLY H H 1 8.638 . . . . . . . A 37 GLY H . 30314 1 356 . 1 1 37 37 GLY HA2 H 1 4.160 . . . . . . . A 37 GLY HA2 . 30314 1 357 . 1 1 37 37 GLY C C 13 174.563 . . . . . . . A 37 GLY C . 30314 1 358 . 1 1 37 37 GLY CA C 13 45.895 . . . . . . . A 37 GLY CA . 30314 1 359 . 1 1 37 37 GLY N N 15 109.849 . . . . . . . A 37 GLY N . 30314 1 360 . 1 1 38 38 ILE H H 1 7.794 . . . . . . . A 38 ILE H . 30314 1 361 . 1 1 38 38 ILE HA H 1 3.930 . . . . . . . A 38 ILE HA . 30314 1 362 . 1 1 38 38 ILE HB H 1 1.145 . . . . . . . A 38 ILE HB . 30314 1 363 . 1 1 38 38 ILE HG12 H 1 1.160 . . . . . . . A 38 ILE HG12 . 30314 1 364 . 1 1 38 38 ILE HG13 H 1 0.874 . . . . . . . A 38 ILE HG13 . 30314 1 365 . 1 1 38 38 ILE HG21 H 1 0.779 . . . . . . . A 38 ILE HG21 . 30314 1 366 . 1 1 38 38 ILE HG22 H 1 0.779 . . . . . . . A 38 ILE HG22 . 30314 1 367 . 1 1 38 38 ILE HG23 H 1 0.779 . . . . . . . A 38 ILE HG23 . 30314 1 368 . 1 1 38 38 ILE HD11 H 1 0.569 . . . . . . . A 38 ILE HD11 . 30314 1 369 . 1 1 38 38 ILE HD12 H 1 0.569 . . . . . . . A 38 ILE HD12 . 30314 1 370 . 1 1 38 38 ILE HD13 H 1 0.569 . . . . . . . A 38 ILE HD13 . 30314 1 371 . 1 1 38 38 ILE C C 13 176.157 . . . . . . . A 38 ILE C . 30314 1 372 . 1 1 38 38 ILE CA C 13 63.268 . . . . . . . A 38 ILE CA . 30314 1 373 . 1 1 38 38 ILE CB C 13 37.613 . . . . . . . A 38 ILE CB . 30314 1 374 . 1 1 38 38 ILE CG1 C 13 28.009 . . . . . . . A 38 ILE CG1 . 30314 1 375 . 1 1 38 38 ILE CG2 C 13 16.922 . . . . . . . A 38 ILE CG2 . 30314 1 376 . 1 1 38 38 ILE CD1 C 13 14.026 . . . . . . . A 38 ILE CD1 . 30314 1 377 . 1 1 38 38 ILE N N 15 120.859 . . . . . . . A 38 ILE N . 30314 1 378 . 1 1 39 39 VAL H H 1 7.945 . . . . . . . A 39 VAL H . 30314 1 379 . 1 1 39 39 VAL HA H 1 3.648 . . . . . . . A 39 VAL HA . 30314 1 380 . 1 1 39 39 VAL HB H 1 2.056 . . . . . . . A 39 VAL HB . 30314 1 381 . 1 1 39 39 VAL HG11 H 1 0.819 . . . . . . . A 39 VAL HG11 . 30314 1 382 . 1 1 39 39 VAL HG12 H 1 0.819 . . . . . . . A 39 VAL HG12 . 30314 1 383 . 1 1 39 39 VAL HG13 H 1 0.819 . . . . . . . A 39 VAL HG13 . 30314 1 384 . 1 1 39 39 VAL HG21 H 1 1.013 . . . . . . . A 39 VAL HG21 . 30314 1 385 . 1 1 39 39 VAL HG22 H 1 1.013 . . . . . . . A 39 VAL HG22 . 30314 1 386 . 1 1 39 39 VAL HG23 H 1 1.013 . . . . . . . A 39 VAL HG23 . 30314 1 387 . 1 1 39 39 VAL C C 13 178.099 . . . . . . . A 39 VAL C . 30314 1 388 . 1 1 39 39 VAL CA C 13 65.193 . . . . . . . A 39 VAL CA . 30314 1 389 . 1 1 39 39 VAL CB C 13 31.373 . . . . . . . A 39 VAL CB . 30314 1 390 . 1 1 39 39 VAL CG1 C 13 20.907 . . . . . . . A 39 VAL CG1 . 30314 1 391 . 1 1 39 39 VAL CG2 C 13 22.192 . . . . . . . A 39 VAL CG2 . 30314 1 392 . 1 1 39 39 VAL N N 15 123.082 . . . . . . . A 39 VAL N . 30314 1 393 . 1 1 40 40 GLU H H 1 8.505 . . . . . . . A 40 GLU H . 30314 1 394 . 1 1 40 40 GLU HA H 1 3.987 . . . . . . . A 40 GLU HA . 30314 1 395 . 1 1 40 40 GLU HB2 H 1 2.127 . . . . . . . A 40 GLU HB2 . 30314 1 396 . 1 1 40 40 GLU CA C 13 58.646 . . . . . . . A 40 GLU CA . 30314 1 397 . 1 1 40 40 GLU CB C 13 29.063 . . . . . . . A 40 GLU CB . 30314 1 398 . 1 1 40 40 GLU CG C 13 36.340 . . . . . . . A 40 GLU CG . 30314 1 399 . 1 1 40 40 GLU N N 15 121.746 . . . . . . . A 40 GLU N . 30314 1 400 . 1 1 41 41 GLN H H 1 8.184 . . . . . . . A 41 GLN H . 30314 1 401 . 1 1 41 41 GLN HA H 1 4.077 . . . . . . . A 41 GLN HA . 30314 1 402 . 1 1 41 41 GLN HB2 H 1 2.153 . . . . . . . A 41 GLN HB2 . 30314 1 403 . 1 1 41 41 GLN HG2 H 1 2.480 . . . . . . . A 41 GLN HG2 . 30314 1 404 . 1 1 41 41 GLN HG3 H 1 2.514 . . . . . . . A 41 GLN HG3 . 30314 1 405 . 1 1 41 41 GLN HE21 H 1 7.476 . . . . . . . A 41 GLN HE21 . 30314 1 406 . 1 1 41 41 GLN HE22 H 1 6.920 . . . . . . . A 41 GLN HE22 . 30314 1 407 . 1 1 41 41 GLN CA C 13 58.886 . . . . . . . A 41 GLN CA . 30314 1 408 . 1 1 41 41 GLN CB C 13 29.448 . . . . . . . A 41 GLN CB . 30314 1 409 . 1 1 41 41 GLN CG C 13 35.057 . . . . . . . A 41 GLN CG . 30314 1 410 . 1 1 41 41 GLN N N 15 117.803 . . . . . . . A 41 GLN N . 30314 1 411 . 1 1 41 41 GLN NE2 N 15 111.746 . . . . . . . A 41 GLN NE2 . 30314 1 412 . 1 1 42 42 CYS HA H 1 4.573 . . . . . . . A 42 CYS HA . 30314 1 413 . 1 1 42 42 CYS HB2 H 1 3.031 . . . . . . . A 42 CYS HB2 . 30314 1 414 . 1 1 42 42 CYS HB3 H 1 3.418 . . . . . . . A 42 CYS HB3 . 30314 1 415 . 1 1 43 43 CYS HA H 1 4.895 . . . . . . . A 43 CYS HA . 30314 1 416 . 1 1 43 43 CYS HB2 H 1 3.170 . . . . . . . A 43 CYS HB2 . 30314 1 417 . 1 1 43 43 CYS HB3 H 1 3.811 . . . . . . . A 43 CYS HB3 . 30314 1 418 . 1 1 44 44 HIS HA H 1 4.611 . . . . . . . A 44 HIS HA . 30314 1 419 . 1 1 44 44 HIS HB2 H 1 3.370 . . . . . . . A 44 HIS HB2 . 30314 1 420 . 1 1 44 44 HIS HD2 H 1 6.970 . . . . . . . A 44 HIS HD2 . 30314 1 421 . 1 1 44 44 HIS C C 13 175.628 . . . . . . . A 44 HIS C . 30314 1 422 . 1 1 44 44 HIS CA C 13 56.704 . . . . . . . A 44 HIS CA . 30314 1 423 . 1 1 44 44 HIS CB C 13 30.488 . . . . . . . A 44 HIS CB . 30314 1 424 . 1 1 45 45 SER H H 1 7.411 . . . . . . . A 45 SER H . 30314 1 425 . 1 1 45 45 SER HA H 1 4.757 . . . . . . . A 45 SER HA . 30314 1 426 . 1 1 45 45 SER HB2 H 1 4.037 . . . . . . . A 45 SER HB2 . 30314 1 427 . 1 1 45 45 SER HB3 H 1 3.948 . . . . . . . A 45 SER HB3 . 30314 1 428 . 1 1 45 45 SER C C 13 170.577 . . . . . . . A 45 SER C . 30314 1 429 . 1 1 45 45 SER CA C 13 56.172 . . . . . . . A 45 SER CA . 30314 1 430 . 1 1 45 45 SER CB C 13 64.631 . . . . . . . A 45 SER CB . 30314 1 431 . 1 1 45 45 SER N N 15 114.836 . . . . . . . A 45 SER N . 30314 1 432 . 1 1 46 46 ILE H H 1 7.840 . . . . . . . A 46 ILE H . 30314 1 433 . 1 1 46 46 ILE HA H 1 4.283 . . . . . . . A 46 ILE HA . 30314 1 434 . 1 1 46 46 ILE HB H 1 1.600 . . . . . . . A 46 ILE HB . 30314 1 435 . 1 1 46 46 ILE HG12 H 1 1.083 . . . . . . . A 46 ILE HG12 . 30314 1 436 . 1 1 46 46 ILE HG13 H 1 0.391 . . . . . . . A 46 ILE HG13 . 30314 1 437 . 1 1 46 46 ILE HG21 H 1 0.685 . . . . . . . A 46 ILE HG21 . 30314 1 438 . 1 1 46 46 ILE HG22 H 1 0.685 . . . . . . . A 46 ILE HG22 . 30314 1 439 . 1 1 46 46 ILE HG23 H 1 0.685 . . . . . . . A 46 ILE HG23 . 30314 1 440 . 1 1 46 46 ILE HD11 H 1 0.515 . . . . . . . A 46 ILE HD11 . 30314 1 441 . 1 1 46 46 ILE HD12 H 1 0.515 . . . . . . . A 46 ILE HD12 . 30314 1 442 . 1 1 46 46 ILE HD13 H 1 0.515 . . . . . . . A 46 ILE HD13 . 30314 1 443 . 1 1 46 46 ILE CA C 13 60.193 . . . . . . . A 46 ILE CA . 30314 1 444 . 1 1 46 46 ILE CB C 13 38.267 . . . . . . . A 46 ILE CB . 30314 1 445 . 1 1 46 46 ILE CG1 C 13 26.953 . . . . . . . A 46 ILE CG1 . 30314 1 446 . 1 1 46 46 ILE CG2 C 13 17.043 . . . . . . . A 46 ILE CG2 . 30314 1 447 . 1 1 46 46 ILE CD1 C 13 12.080 . . . . . . . A 46 ILE CD1 . 30314 1 448 . 1 1 46 46 ILE N N 15 117.743 . . . . . . . A 46 ILE N . 30314 1 449 . 1 1 48 48 SER HA H 1 4.627 . . . . . . . A 48 SER HA . 30314 1 450 . 1 1 48 48 SER HB2 H 1 4.047 . . . . . . . A 48 SER HB2 . 30314 1 451 . 1 1 48 48 SER HB3 H 1 4.405 . . . . . . . A 48 SER HB3 . 30314 1 452 . 1 1 48 48 SER C C 13 174.420 . . . . . . . A 48 SER C . 30314 1 453 . 1 1 48 48 SER CA C 13 56.289 . . . . . . . A 48 SER CA . 30314 1 454 . 1 1 48 48 SER CB C 13 65.474 . . . . . . . A 48 SER CB . 30314 1 455 . 1 1 49 49 LEU H H 1 8.730 . . . . . . . A 49 LEU H . 30314 1 456 . 1 1 49 49 LEU HA H 1 3.958 . . . . . . . A 49 LEU HA . 30314 1 457 . 1 1 49 49 LEU HB2 H 1 1.634 . . . . . . . A 49 LEU HB2 . 30314 1 458 . 1 1 49 49 LEU HB3 H 1 1.538 . . . . . . . A 49 LEU HB3 . 30314 1 459 . 1 1 49 49 LEU HG H 1 1.654 . . . . . . . A 49 LEU HG . 30314 1 460 . 1 1 49 49 LEU HD11 H 1 0.915 . . . . . . . A 49 LEU HD11 . 30314 1 461 . 1 1 49 49 LEU HD12 H 1 0.915 . . . . . . . A 49 LEU HD12 . 30314 1 462 . 1 1 49 49 LEU HD13 H 1 0.915 . . . . . . . A 49 LEU HD13 . 30314 1 463 . 1 1 49 49 LEU HD21 H 1 0.890 . . . . . . . A 49 LEU HD21 . 30314 1 464 . 1 1 49 49 LEU HD22 H 1 0.890 . . . . . . . A 49 LEU HD22 . 30314 1 465 . 1 1 49 49 LEU HD23 H 1 0.890 . . . . . . . A 49 LEU HD23 . 30314 1 466 . 1 1 49 49 LEU C C 13 178.250 . . . . . . . A 49 LEU C . 30314 1 467 . 1 1 49 49 LEU CA C 13 58.343 . . . . . . . A 49 LEU CA . 30314 1 468 . 1 1 49 49 LEU CB C 13 41.029 . . . . . . . A 49 LEU CB . 30314 1 469 . 1 1 49 49 LEU CG C 13 26.780 . . . . . . . A 49 LEU CG . 30314 1 470 . 1 1 49 49 LEU CD1 C 13 24.241 . . . . . . . A 49 LEU CD1 . 30314 1 471 . 1 1 49 49 LEU CD2 C 13 24.269 . . . . . . . A 49 LEU CD2 . 30314 1 472 . 1 1 49 49 LEU N N 15 121.817 . . . . . . . A 49 LEU N . 30314 1 473 . 1 1 50 50 GLU H H 1 8.507 . . . . . . . A 50 GLU H . 30314 1 474 . 1 1 50 50 GLU HA H 1 4.085 . . . . . . . A 50 GLU HA . 30314 1 475 . 1 1 50 50 GLU HB2 H 1 1.983 . . . . . . . A 50 GLU HB2 . 30314 1 476 . 1 1 50 50 GLU HB3 H 1 2.041 . . . . . . . A 50 GLU HB3 . 30314 1 477 . 1 1 50 50 GLU C C 13 178.855 . . . . . . . A 50 GLU C . 30314 1 478 . 1 1 50 50 GLU CA C 13 59.606 . . . . . . . A 50 GLU CA . 30314 1 479 . 1 1 50 50 GLU CB C 13 28.770 . . . . . . . A 50 GLU CB . 30314 1 480 . 1 1 50 50 GLU CG C 13 36.557 . . . . . . . A 50 GLU CG . 30314 1 481 . 1 1 50 50 GLU N N 15 116.752 . . . . . . . A 50 GLU N . 30314 1 482 . 1 1 51 51 GLN H H 1 7.609 . . . . . . . A 51 GLN H . 30314 1 483 . 1 1 51 51 GLN HA H 1 4.099 . . . . . . . A 51 GLN HA . 30314 1 484 . 1 1 51 51 GLN HB2 H 1 2.455 . . . . . . . A 51 GLN HB2 . 30314 1 485 . 1 1 51 51 GLN HB3 H 1 2.102 . . . . . . . A 51 GLN HB3 . 30314 1 486 . 1 1 51 51 GLN HG2 H 1 2.471 . . . . . . . A 51 GLN HG2 . 30314 1 487 . 1 1 51 51 GLN HE21 H 1 7.525 . . . . . . . A 51 GLN HE21 . 30314 1 488 . 1 1 51 51 GLN HE22 H 1 6.936 . . . . . . . A 51 GLN HE22 . 30314 1 489 . 1 1 51 51 GLN C C 13 178.977 . . . . . . . A 51 GLN C . 30314 1 490 . 1 1 51 51 GLN CA C 13 58.464 . . . . . . . A 51 GLN CA . 30314 1 491 . 1 1 51 51 GLN CB C 13 29.004 . . . . . . . A 51 GLN CB . 30314 1 492 . 1 1 51 51 GLN CG C 13 35.093 . . . . . . . A 51 GLN CG . 30314 1 493 . 1 1 51 51 GLN N N 15 118.030 . . . . . . . A 51 GLN N . 30314 1 494 . 1 1 51 51 GLN NE2 N 15 111.780 . . . . . . . A 51 GLN NE2 . 30314 1 495 . 1 1 52 52 LEU H H 1 7.998 . . . . . . . A 52 LEU H . 30314 1 496 . 1 1 52 52 LEU HA H 1 4.211 . . . . . . . A 52 LEU HA . 30314 1 497 . 1 1 52 52 LEU HB2 H 1 1.466 . . . . . . . A 52 LEU HB2 . 30314 1 498 . 1 1 52 52 LEU HB3 H 1 2.071 . . . . . . . A 52 LEU HB3 . 30314 1 499 . 1 1 52 52 LEU HG H 1 1.847 . . . . . . . A 52 LEU HG . 30314 1 500 . 1 1 52 52 LEU HD11 H 1 0.850 . . . . . . . A 52 LEU HD11 . 30314 1 501 . 1 1 52 52 LEU HD12 H 1 0.850 . . . . . . . A 52 LEU HD12 . 30314 1 502 . 1 1 52 52 LEU HD13 H 1 0.850 . . . . . . . A 52 LEU HD13 . 30314 1 503 . 1 1 52 52 LEU HD21 H 1 0.823 . . . . . . . A 52 LEU HD21 . 30314 1 504 . 1 1 52 52 LEU HD22 H 1 0.823 . . . . . . . A 52 LEU HD22 . 30314 1 505 . 1 1 52 52 LEU HD23 H 1 0.823 . . . . . . . A 52 LEU HD23 . 30314 1 506 . 1 1 52 52 LEU C C 13 178.017 . . . . . . . A 52 LEU C . 30314 1 507 . 1 1 52 52 LEU CA C 13 58.013 . . . . . . . A 52 LEU CA . 30314 1 508 . 1 1 52 52 LEU CB C 13 41.826 . . . . . . . A 52 LEU CB . 30314 1 509 . 1 1 52 52 LEU CG C 13 26.647 . . . . . . . A 52 LEU CG . 30314 1 510 . 1 1 52 52 LEU CD1 C 13 25.930 . . . . . . . A 52 LEU CD1 . 30314 1 511 . 1 1 52 52 LEU CD2 C 13 24.349 . . . . . . . A 52 LEU CD2 . 30314 1 512 . 1 1 52 52 LEU N N 15 120.103 . . . . . . . A 52 LEU N . 30314 1 513 . 1 1 53 53 GLU H H 1 8.201 . . . . . . . A 53 GLU H . 30314 1 514 . 1 1 53 53 GLU HA H 1 4.245 . . . . . . . A 53 GLU HA . 30314 1 515 . 1 1 53 53 GLU HB2 H 1 2.154 . . . . . . . A 53 GLU HB2 . 30314 1 516 . 1 1 53 53 GLU HB3 H 1 2.051 . . . . . . . A 53 GLU HB3 . 30314 1 517 . 1 1 53 53 GLU C C 13 178.709 . . . . . . . A 53 GLU C . 30314 1 518 . 1 1 53 53 GLU CA C 13 58.077 . . . . . . . A 53 GLU CA . 30314 1 519 . 1 1 53 53 GLU CB C 13 29.184 . . . . . . . A 53 GLU CB . 30314 1 520 . 1 1 53 53 GLU CG C 13 36.909 . . . . . . . A 53 GLU CG . 30314 1 521 . 1 1 53 53 GLU N N 15 115.830 . . . . . . . A 53 GLU N . 30314 1 522 . 1 1 54 54 ASN H H 1 7.387 . . . . . . . A 54 ASN H . 30314 1 523 . 1 1 54 54 ASN HA H 1 4.570 . . . . . . . A 54 ASN HA . 30314 1 524 . 1 1 54 54 ASN HB2 H 1 2.692 . . . . . . . A 54 ASN HB2 . 30314 1 525 . 1 1 54 54 ASN C C 13 175.670 . . . . . . . A 54 ASN C . 30314 1 526 . 1 1 54 54 ASN CA C 13 54.743 . . . . . . . A 54 ASN CA . 30314 1 527 . 1 1 54 54 ASN CB C 13 38.460 . . . . . . . A 54 ASN CB . 30314 1 528 . 1 1 54 54 ASN N N 15 116.175 . . . . . . . A 54 ASN N . 30314 1 529 . 1 1 54 54 ASN ND2 N 15 111.539 . . . . . . . A 54 ASN ND2 . 30314 1 530 . 1 1 55 55 TYR H H 1 8.000 . . . . . . . A 55 TYR H . 30314 1 531 . 1 1 55 55 TYR HA H 1 4.459 . . . . . . . A 55 TYR HA . 30314 1 532 . 1 1 55 55 TYR HB2 H 1 3.393 . . . . . . . A 55 TYR HB2 . 30314 1 533 . 1 1 55 55 TYR HB3 H 1 3.014 . . . . . . . A 55 TYR HB3 . 30314 1 534 . 1 1 55 55 TYR C C 13 175.193 . . . . . . . A 55 TYR C . 30314 1 535 . 1 1 55 55 TYR CA C 13 59.036 . . . . . . . A 55 TYR CA . 30314 1 536 . 1 1 55 55 TYR CB C 13 37.998 . . . . . . . A 55 TYR CB . 30314 1 537 . 1 1 55 55 TYR CD1 C 13 133.591 . . . . . . . A 55 TYR CD1 . 30314 1 538 . 1 1 55 55 TYR CD2 C 13 133.591 . . . . . . . A 55 TYR CD2 . 30314 1 539 . 1 1 55 55 TYR CE1 C 13 117.590 . . . . . . . A 55 TYR CE1 . 30314 1 540 . 1 1 55 55 TYR CE2 C 13 117.590 . . . . . . . A 55 TYR CE2 . 30314 1 541 . 1 1 55 55 TYR N N 15 116.870 . . . . . . . A 55 TYR N . 30314 1 542 . 1 1 56 56 CYS HA H 1 5.163 . . . . . . . A 56 CYS HA . 30314 1 543 . 1 1 56 56 CYS HB2 H 1 2.926 . . . . . . . A 56 CYS HB2 . 30314 1 544 . 1 1 56 56 CYS HB3 H 1 3.381 . . . . . . . A 56 CYS HB3 . 30314 1 545 . 1 1 57 57 ASN H H 1 8.098 . . . . . . . A 57 ASN H . 30314 1 546 . 1 1 57 57 ASN HA H 1 4.539 . . . . . . . A 57 ASN HA . 30314 1 547 . 1 1 57 57 ASN HB2 H 1 2.754 . . . . . . . A 57 ASN HB2 . 30314 1 548 . 1 1 57 57 ASN HB3 H 1 2.840 . . . . . . . A 57 ASN HB3 . 30314 1 549 . 1 1 57 57 ASN CA C 13 55.109 . . . . . . . A 57 ASN CA . 30314 1 550 . 1 1 57 57 ASN CB C 13 38.463 . . . . . . . A 57 ASN CB . 30314 1 551 . 1 1 57 57 ASN N N 15 125.363 . . . . . . . A 57 ASN N . 30314 1 552 . 1 1 57 57 ASN ND2 N 15 111.700 . . . . . . . A 57 ASN ND2 . 30314 1 stop_ save_