data_16710 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16710 _Entry.Title ; Backbone and C-beta chemical shifts of Spider Roll, NESG target OR24 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-05 _Entry.Accession_date 2010-02-05 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yibing Wu . . . 16710 2 Ramesh Jha . . . 16710 3 Brian Kuhlman . . . 16710 4 Thomas Szyperski . . . 16710 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16710 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 151 16710 '15N chemical shifts' 49 16710 '1H chemical shifts' 49 16710 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-08-12 2010-02-08 update BMRB 'Complete entry citation' 16710 1 . . 2010-05-18 2010-02-08 original author 'original release' 16710 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16710 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20460129 _Citation.Full_citation . _Citation.Title 'Computational design of a PAK1 binding protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 400 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 257 _Citation.Page_last 270 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Ramesh Jha . K. . 16710 1 2 Andrew Leaver-Fay . . . 16710 1 3 Shuangye Yin . . . 16710 1 4 Yibing Wu . . . 16710 1 5 Glenn Butterfoss . L. . 16710 1 6 Thomas Szyperski . . . 16710 1 7 Nikolay Dokholyan . V. . 16710 1 8 Brian Kuhlman . . . 16710 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16710 _Assembly.ID 1 _Assembly.Name 'spider roll' _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 'spider roll' 1 $Spider_Roll A . yes native no no . . . 16710 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Spider_Roll _Entity.Sf_category entity _Entity.Sf_framecode Spider_Roll _Entity.Entry_ID 16710 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Spider_Roll _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HRQALGERLYPRVQCMQPAF ASKITEMLLELSPAQLENLL ASEDSLRDQVRYAMAGIAFH G ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . HIS . 16710 1 2 . ARG . 16710 1 3 . GLN . 16710 1 4 . ALA . 16710 1 5 . LEU . 16710 1 6 . GLY . 16710 1 7 . GLU . 16710 1 8 . ARG . 16710 1 9 . LEU . 16710 1 10 . TYR . 16710 1 11 . PRO . 16710 1 12 . ARG . 16710 1 13 . VAL . 16710 1 14 . GLN . 16710 1 15 . CYS . 16710 1 16 . MET . 16710 1 17 . GLN . 16710 1 18 . PRO . 16710 1 19 . ALA . 16710 1 20 . PHE . 16710 1 21 . ALA . 16710 1 22 . SER . 16710 1 23 . LYS . 16710 1 24 . ILE . 16710 1 25 . THR . 16710 1 26 . GLU . 16710 1 27 . MET . 16710 1 28 . LEU . 16710 1 29 . LEU . 16710 1 30 . GLU . 16710 1 31 . LEU . 16710 1 32 . SER . 16710 1 33 . PRO . 16710 1 34 . ALA . 16710 1 35 . GLN . 16710 1 36 . LEU . 16710 1 37 . GLU . 16710 1 38 . ASN . 16710 1 39 . LEU . 16710 1 40 . LEU . 16710 1 41 . ALA . 16710 1 42 . SER . 16710 1 43 . GLU . 16710 1 44 . ASP . 16710 1 45 . SER . 16710 1 46 . LEU . 16710 1 47 . ARG . 16710 1 48 . ASP . 16710 1 49 . GLN . 16710 1 50 . VAL . 16710 1 51 . ARG . 16710 1 52 . TYR . 16710 1 53 . ALA . 16710 1 54 . MET . 16710 1 55 . ALA . 16710 1 56 . GLY . 16710 1 57 . ILE . 16710 1 58 . ALA . 16710 1 59 . PHE . 16710 1 60 . HIS . 16710 1 61 . GLY . 16710 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 . HIS 1 1 16710 1 . ARG 2 2 16710 1 . GLN 3 3 16710 1 . ALA 4 4 16710 1 . LEU 5 5 16710 1 . GLY 6 6 16710 1 . GLU 7 7 16710 1 . ARG 8 8 16710 1 . LEU 9 9 16710 1 . TYR 10 10 16710 1 . PRO 11 11 16710 1 . ARG 12 12 16710 1 . VAL 13 13 16710 1 . GLN 14 14 16710 1 . CYS 15 15 16710 1 . MET 16 16 16710 1 . GLN 17 17 16710 1 . PRO 18 18 16710 1 . ALA 19 19 16710 1 . PHE 20 20 16710 1 . ALA 21 21 16710 1 . SER 22 22 16710 1 . LYS 23 23 16710 1 . ILE 24 24 16710 1 . THR 25 25 16710 1 . GLU 26 26 16710 1 . MET 27 27 16710 1 . LEU 28 28 16710 1 . LEU 29 29 16710 1 . GLU 30 30 16710 1 . LEU 31 31 16710 1 . SER 32 32 16710 1 . PRO 33 33 16710 1 . ALA 34 34 16710 1 . GLN 35 35 16710 1 . LEU 36 36 16710 1 . GLU 37 37 16710 1 . ASN 38 38 16710 1 . LEU 39 39 16710 1 . LEU 40 40 16710 1 . ALA 41 41 16710 1 . SER 42 42 16710 1 . GLU 43 43 16710 1 . ASP 44 44 16710 1 . SER 45 45 16710 1 . LEU 46 46 16710 1 . ARG 47 47 16710 1 . ASP 48 48 16710 1 . GLN 49 49 16710 1 . VAL 50 50 16710 1 . ARG 51 51 16710 1 . TYR 52 52 16710 1 . ALA 53 53 16710 1 . MET 54 54 16710 1 . ALA 55 55 16710 1 . GLY 56 56 16710 1 . ILE 57 57 16710 1 . ALA 58 58 16710 1 . PHE 59 59 16710 1 . HIS 60 60 16710 1 . GLY 61 61 16710 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 16710 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Spider_Roll . 562 plasmid . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 16710 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 16710 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Spider_Roll . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pQE-80 L (Qiagen) vector' . . . . . . 16710 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16710 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Spider Roll' 'natural abundance' . . 1 $Spider_Roll . . 0.2 . . mM . . . . 16710 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16710 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16710 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 16710 _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' 0.07 . M 16710 1 pH 7 . pH 16710 1 pressure 1 . atm 16710 1 temperature 288 . K 16710 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16710 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16710 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data prcessing' 16710 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16710 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16710 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16710 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16710 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16710 _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 spectrometer_1 Varian INOVA . 600 . . . 16710 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 16710 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16710 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16710 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16710 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16710 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16710 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16710 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16710 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16710 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16710 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16710 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16710 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16710 1 2 '3D HNCA' . . . 16710 1 3 '3D HN(CO)CA' . . . 16710 1 4 '3D HNCACB' . . . 16710 1 5 '3D CBCA(CO)NH' . . . 16710 1 6 '3D HNCO' . . . 16710 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 HIS CA C 13 57.8 . . 1 . . . . 1 HIS CA . 16710 1 2 . 1 1 1 1 HIS CB C 13 30.3 . . 1 . . . . 1 HIS CB . 16710 1 3 . 1 1 2 2 ARG H H 1 8.46 . . 1 . . . . 2 ARG HN . 16710 1 4 . 1 1 2 2 ARG CA C 13 58.9 . . 1 . . . . 2 ARG CA . 16710 1 5 . 1 1 2 2 ARG CB C 13 30.3 . . 1 . . . . 2 ARG CB . 16710 1 6 . 1 1 2 2 ARG N N 15 120.7 . . 1 . . . . 2 ARG N . 16710 1 7 . 1 1 3 3 GLN H H 1 8.18 . . 1 . . . . 3 GLN HN . 16710 1 8 . 1 1 3 3 GLN C C 13 178.0 . . 1 . . . . 3 GLN C . 16710 1 9 . 1 1 3 3 GLN CA C 13 58.4 . . 1 . . . . 3 GLN CA . 16710 1 10 . 1 1 3 3 GLN CB C 13 28.3 . . 1 . . . . 3 GLN CB . 16710 1 11 . 1 1 3 3 GLN N N 15 119.3 . . 1 . . . . 3 GLN N . 16710 1 12 . 1 1 4 4 ALA H H 1 8.13 . . 1 . . . . 4 ALA HN . 16710 1 13 . 1 1 4 4 ALA C C 13 180.6 . . 1 . . . . 4 ALA C . 16710 1 14 . 1 1 4 4 ALA CA C 13 54.4 . . 1 . . . . 4 ALA CA . 16710 1 15 . 1 1 4 4 ALA CB C 13 18.1 . . 1 . . . . 4 ALA CB . 16710 1 16 . 1 1 4 4 ALA N N 15 122.9 . . 1 . . . . 4 ALA N . 16710 1 17 . 1 1 5 5 LEU H H 1 8.18 . . 1 . . . . 5 LEU HN . 16710 1 18 . 1 1 5 5 LEU C C 13 179.8 . . 1 . . . . 5 LEU C . 16710 1 19 . 1 1 5 5 LEU CA C 13 57.8 . . 1 . . . . 5 LEU CA . 16710 1 20 . 1 1 5 5 LEU CB C 13 41.7 . . 1 . . . . 5 LEU CB . 16710 1 21 . 1 1 5 5 LEU N N 15 119.6 . . 1 . . . . 5 LEU N . 16710 1 22 . 1 1 6 6 GLY H H 1 8.62 . . 1 . . . . 6 GLY HN . 16710 1 23 . 1 1 6 6 GLY C C 13 175.6 . . 1 . . . . 6 GLY C . 16710 1 24 . 1 1 6 6 GLY CA C 13 48.1 . . 1 . . . . 6 GLY CA . 16710 1 25 . 1 1 6 6 GLY N N 15 124.4 . . 1 . . . . 6 GLY N . 16710 1 26 . 1 1 7 7 GLU H H 1 7.85 . . 1 . . . . 7 GLU HN . 16710 1 27 . 1 1 7 7 GLU C C 13 178.9 . . 1 . . . . 7 GLU C . 16710 1 28 . 1 1 7 7 GLU CA C 13 58.6 . . 1 . . . . 7 GLU CA . 16710 1 29 . 1 1 7 7 GLU CB C 13 29.4 . . 1 . . . . 7 GLU CB . 16710 1 30 . 1 1 7 7 GLU N N 15 119.5 . . 1 . . . . 7 GLU N . 16710 1 31 . 1 1 8 8 ARG H H 1 7.41 . . 1 . . . . 8 ARG HN . 16710 1 32 . 1 1 8 8 ARG C C 13 178.3 . . 1 . . . . 8 ARG C . 16710 1 33 . 1 1 8 8 ARG CA C 13 58.0 . . 1 . . . . 8 ARG CA . 16710 1 34 . 1 1 8 8 ARG CB C 13 31.7 . . 1 . . . . 8 ARG CB . 16710 1 35 . 1 1 8 8 ARG N N 15 117.1 . . 1 . . . . 8 ARG N . 16710 1 36 . 1 1 9 9 LEU H H 1 8.34 . . 1 . . . . 9 LEU HN . 16710 1 37 . 1 1 9 9 LEU CA C 13 57.2 . . 1 . . . . 9 LEU CA . 16710 1 38 . 1 1 9 9 LEU CB C 13 44.1 . . 1 . . . . 9 LEU CB . 16710 1 39 . 1 1 9 9 LEU N N 15 119.4 . . 1 . . . . 9 LEU N . 16710 1 40 . 1 1 12 12 ARG C C 13 179.1 . . 1 . . . . 12 ARG C . 16710 1 41 . 1 1 12 12 ARG CA C 13 57.5 . . 1 . . . . 12 ARG CA . 16710 1 42 . 1 1 12 12 ARG CB C 13 29.5 . . 1 . . . . 12 ARG CB . 16710 1 43 . 1 1 13 13 VAL H H 1 7.98 . . 1 . . . . 13 VAL HN . 16710 1 44 . 1 1 13 13 VAL C C 13 178.3 . . 1 . . . . 13 VAL C . 16710 1 45 . 1 1 13 13 VAL CA C 13 65.8 . . 1 . . . . 13 VAL CA . 16710 1 46 . 1 1 13 13 VAL CB C 13 31.1 . . 1 . . . . 13 VAL CB . 16710 1 47 . 1 1 13 13 VAL N N 15 119.9 . . 1 . . . . 13 VAL N . 16710 1 48 . 1 1 14 14 GLN H H 1 8.82 . . 1 . . . . 14 GLN HN . 16710 1 49 . 1 1 14 14 GLN CA C 13 59.2 . . 1 . . . . 14 GLN CA . 16710 1 50 . 1 1 14 14 GLN CB C 13 28.4 . . 1 . . . . 14 GLN CB . 16710 1 51 . 1 1 14 14 GLN N N 15 120.8 . . 1 . . . . 14 GLN N . 16710 1 52 . 1 1 19 19 ALA CA C 13 52.2 . . 1 . . . . 19 ALA CA . 16710 1 53 . 1 1 19 19 ALA CB C 13 18.9 . . 1 . . . . 19 ALA CB . 16710 1 54 . 1 1 20 20 PHE H H 1 8.13 . . 1 . . . . 20 PHE HN . 16710 1 55 . 1 1 20 20 PHE CA C 13 57.2 . . 1 . . . . 20 PHE CA . 16710 1 56 . 1 1 20 20 PHE CB C 13 39.6 . . 1 . . . . 20 PHE CB . 16710 1 57 . 1 1 20 20 PHE N N 15 118.9 . . 1 . . . . 20 PHE N . 16710 1 58 . 1 1 21 21 ALA H H 1 8.24 . . 1 . . . . 21 ALA HN . 16710 1 59 . 1 1 21 21 ALA CA C 13 52.2 . . 1 . . . . 21 ALA CA . 16710 1 60 . 1 1 21 21 ALA CB C 13 19.6 . . 1 . . . . 21 ALA CB . 16710 1 61 . 1 1 21 21 ALA N N 15 109.5 . . 1 . . . . 21 ALA N . 16710 1 62 . 1 1 22 22 SER C C 13 176.0 . . 1 . . . . 22 SER C . 16710 1 63 . 1 1 22 22 SER CA C 13 61.9 . . 1 . . . . 22 SER CA . 16710 1 64 . 1 1 22 22 SER CB C 13 62.0 . . 1 . . . . 22 SER CB . 16710 1 65 . 1 1 23 23 LYS H H 1 7.99 . . 1 . . . . 23 LYS HN . 16710 1 66 . 1 1 23 23 LYS C C 13 178.9 . . 1 . . . . 23 LYS C . 16710 1 67 . 1 1 23 23 LYS CA C 13 58.4 . . 1 . . . . 23 LYS CA . 16710 1 68 . 1 1 23 23 LYS CB C 13 32.3 . . 1 . . . . 23 LYS CB . 16710 1 69 . 1 1 23 23 LYS N N 15 123.6 . . 1 . . . . 23 LYS N . 16710 1 70 . 1 1 24 24 ILE H H 1 8.64 . . 1 . . . . 24 ILE HN . 16710 1 71 . 1 1 24 24 ILE C C 13 177.7 . . 1 . . . . 24 ILE C . 16710 1 72 . 1 1 24 24 ILE CA C 13 64.7 . . 1 . . . . 24 ILE CA . 16710 1 73 . 1 1 24 24 ILE CB C 13 37.9 . . 1 . . . . 24 ILE CB . 16710 1 74 . 1 1 24 24 ILE N N 15 117.5 . . 1 . . . . 24 ILE N . 16710 1 75 . 1 1 25 25 THR H H 1 8.21 . . 1 . . . . 25 THR HN . 16710 1 76 . 1 1 25 25 THR C C 13 175.1 . . 1 . . . . 25 THR C . 16710 1 77 . 1 1 25 25 THR CA C 13 69.2 . . 1 . . . . 25 THR CA . 16710 1 78 . 1 1 25 25 THR CB C 13 67.9 . . 1 . . . . 25 THR CB . 16710 1 79 . 1 1 25 25 THR N N 15 116.7 . . 1 . . . . 25 THR N . 16710 1 80 . 1 1 26 26 GLU H H 1 7.67 . . 1 . . . . 26 GLU HN . 16710 1 81 . 1 1 26 26 GLU C C 13 179.1 . . 1 . . . . 26 GLU C . 16710 1 82 . 1 1 26 26 GLU CA C 13 59.8 . . 1 . . . . 26 GLU CA . 16710 1 83 . 1 1 26 26 GLU CB C 13 29.3 . . 1 . . . . 26 GLU CB . 16710 1 84 . 1 1 26 26 GLU N N 15 118.4 . . 1 . . . . 26 GLU N . 16710 1 85 . 1 1 27 27 MET H H 1 7.74 . . 1 . . . . 27 MET HN . 16710 1 86 . 1 1 27 27 MET C C 13 180.2 . . 1 . . . . 27 MET C . 16710 1 87 . 1 1 27 27 MET CA C 13 59.1 . . 1 . . . . 27 MET CA . 16710 1 88 . 1 1 27 27 MET CB C 13 33.2 . . 1 . . . . 27 MET CB . 16710 1 89 . 1 1 27 27 MET N N 15 117.8 . . 1 . . . . 27 MET N . 16710 1 90 . 1 1 28 28 LEU H H 1 8.54 . . 1 . . . . 28 LEU HN . 16710 1 91 . 1 1 28 28 LEU C C 13 178.0 . . 1 . . . . 28 LEU C . 16710 1 92 . 1 1 28 28 LEU CA C 13 57.1 . . 1 . . . . 28 LEU CA . 16710 1 93 . 1 1 28 28 LEU CB C 13 40.6 . . 1 . . . . 28 LEU CB . 16710 1 94 . 1 1 28 28 LEU N N 15 120.9 . . 1 . . . . 28 LEU N . 16710 1 95 . 1 1 29 29 LEU H H 1 7.74 . . 1 . . . . 29 LEU HN . 16710 1 96 . 1 1 29 29 LEU C C 13 177.1 . . 1 . . . . 29 LEU C . 16710 1 97 . 1 1 29 29 LEU CA C 13 56.2 . . 1 . . . . 29 LEU CA . 16710 1 98 . 1 1 29 29 LEU CB C 13 41.0 . . 1 . . . . 29 LEU CB . 16710 1 99 . 1 1 29 29 LEU N N 15 115.6 . . 1 . . . . 29 LEU N . 16710 1 100 . 1 1 30 30 GLU H H 1 7.25 . . 1 . . . . 30 GLU HN . 16710 1 101 . 1 1 30 30 GLU C C 13 178.1 . . 1 . . . . 30 GLU C . 16710 1 102 . 1 1 30 30 GLU CA C 13 56.5 . . 1 . . . . 30 GLU CA . 16710 1 103 . 1 1 30 30 GLU CB C 13 29.8 . . 1 . . . . 30 GLU CB . 16710 1 104 . 1 1 30 30 GLU N N 15 116.1 . . 1 . . . . 30 GLU N . 16710 1 105 . 1 1 31 31 LEU H H 1 7.80 . . 1 . . . . 31 LEU HN . 16710 1 106 . 1 1 31 31 LEU C C 13 175.3 . . 1 . . . . 31 LEU C . 16710 1 107 . 1 1 31 31 LEU CA C 13 54.6 . . 1 . . . . 31 LEU CA . 16710 1 108 . 1 1 31 31 LEU CB C 13 41.8 . . 1 . . . . 31 LEU CB . 16710 1 109 . 1 1 31 31 LEU N N 15 120.6 . . 1 . . . . 31 LEU N . 16710 1 110 . 1 1 32 32 SER H H 1 8.49 . . 1 . . . . 32 SER HN . 16710 1 111 . 1 1 32 32 SER CA C 13 56.7 . . 1 . . . . 32 SER CA . 16710 1 112 . 1 1 32 32 SER CB C 13 62.9 . . 1 . . . . 32 SER CB . 16710 1 113 . 1 1 32 32 SER N N 15 114.9 . . 1 . . . . 32 SER N . 16710 1 114 . 1 1 33 33 PRO C C 13 178.3 . . 1 . . . . 33 PRO C . 16710 1 115 . 1 1 33 33 PRO CA C 13 66.0 . . 1 . . . . 33 PRO CA . 16710 1 116 . 1 1 33 33 PRO CB C 13 31.5 . . 1 . . . . 33 PRO CB . 16710 1 117 . 1 1 34 34 ALA H H 1 8.19 . . 1 . . . . 34 ALA HN . 16710 1 118 . 1 1 34 34 ALA C C 13 181.1 . . 1 . . . . 34 ALA C . 16710 1 119 . 1 1 34 34 ALA CA C 13 55.0 . . 1 . . . . 34 ALA CA . 16710 1 120 . 1 1 34 34 ALA CB C 13 18.3 . . 1 . . . . 34 ALA CB . 16710 1 121 . 1 1 34 34 ALA N N 15 118.0 . . 1 . . . . 34 ALA N . 16710 1 122 . 1 1 35 35 GLN H H 1 7.79 . . 1 . . . . 35 GLN HN . 16710 1 123 . 1 1 35 35 GLN C C 13 179.6 . . 1 . . . . 35 GLN C . 16710 1 124 . 1 1 35 35 GLN CA C 13 58.5 . . 1 . . . . 35 GLN CA . 16710 1 125 . 1 1 35 35 GLN CB C 13 29.0 . . 1 . . . . 35 GLN CB . 16710 1 126 . 1 1 35 35 GLN N N 15 118.5 . . 1 . . . . 35 GLN N . 16710 1 127 . 1 1 36 36 LEU H H 1 8.53 . . 1 . . . . 36 LEU HN . 16710 1 128 . 1 1 36 36 LEU C C 13 178.7 . . 1 . . . . 36 LEU C . 16710 1 129 . 1 1 36 36 LEU CA C 13 58.1 . . 1 . . . . 36 LEU CA . 16710 1 130 . 1 1 36 36 LEU CB C 13 42.2 . . 1 . . . . 36 LEU CB . 16710 1 131 . 1 1 36 36 LEU N N 15 121.2 . . 1 . . . . 36 LEU N . 16710 1 132 . 1 1 37 37 GLU H H 1 8.44 . . 1 . . . . 37 GLU HN . 16710 1 133 . 1 1 37 37 GLU C C 13 179.9 . . 1 . . . . 37 GLU C . 16710 1 134 . 1 1 37 37 GLU CA C 13 59.3 . . 1 . . . . 37 GLU CA . 16710 1 135 . 1 1 37 37 GLU CB C 13 28.8 . . 1 . . . . 37 GLU CB . 16710 1 136 . 1 1 37 37 GLU N N 15 118.0 . . 1 . . . . 37 GLU N . 16710 1 137 . 1 1 38 38 ASN H H 1 7.47 . . 1 . . . . 38 ASN HN . 16710 1 138 . 1 1 38 38 ASN C C 13 177.6 . . 1 . . . . 38 ASN C . 16710 1 139 . 1 1 38 38 ASN CA C 13 56.2 . . 1 . . . . 38 ASN CA . 16710 1 140 . 1 1 38 38 ASN CB C 13 38.3 . . 1 . . . . 38 ASN CB . 16710 1 141 . 1 1 38 38 ASN N N 15 117.5 . . 1 . . . . 38 ASN N . 16710 1 142 . 1 1 39 39 LEU H H 1 7.99 . . 1 . . . . 39 LEU HN . 16710 1 143 . 1 1 39 39 LEU C C 13 177.9 . . 1 . . . . 39 LEU C . 16710 1 144 . 1 1 39 39 LEU CA C 13 57.4 . . 1 . . . . 39 LEU CA . 16710 1 145 . 1 1 39 39 LEU CB C 13 41.1 . . 1 . . . . 39 LEU CB . 16710 1 146 . 1 1 39 39 LEU N N 15 119.1 . . 1 . . . . 39 LEU N . 16710 1 147 . 1 1 40 40 LEU H H 1 7.85 . . 1 . . . . 40 LEU HN . 16710 1 148 . 1 1 40 40 LEU C C 13 178.2 . . 1 . . . . 40 LEU C . 16710 1 149 . 1 1 40 40 LEU CA C 13 56.2 . . 1 . . . . 40 LEU CA . 16710 1 150 . 1 1 40 40 LEU CB C 13 41.5 . . 1 . . . . 40 LEU CB . 16710 1 151 . 1 1 40 40 LEU N N 15 115.5 . . 1 . . . . 40 LEU N . 16710 1 152 . 1 1 41 41 ALA H H 1 7.40 . . 1 . . . . 41 ALA HN . 16710 1 153 . 1 1 41 41 ALA C C 13 177.5 . . 1 . . . . 41 ALA C . 16710 1 154 . 1 1 41 41 ALA CA C 13 52.5 . . 1 . . . . 41 ALA CA . 16710 1 155 . 1 1 41 41 ALA CB C 13 19.5 . . 1 . . . . 41 ALA CB . 16710 1 156 . 1 1 41 41 ALA N N 15 119.9 . . 1 . . . . 41 ALA N . 16710 1 157 . 1 1 42 42 SER H H 1 7.46 . . 1 . . . . 42 SER HN . 16710 1 158 . 1 1 42 42 SER CA C 13 55.4 . . 1 . . . . 42 SER CA . 16710 1 159 . 1 1 42 42 SER CB C 13 63.3 . . 1 . . . . 42 SER CB . 16710 1 160 . 1 1 42 42 SER N N 15 112.7 . . 1 . . . . 42 SER N . 16710 1 161 . 1 1 43 43 GLU CA C 13 59.2 . . 1 . . . . 43 GLU CA . 16710 1 162 . 1 1 43 43 GLU CB C 13 29.4 . . 1 . . . . 43 GLU CB . 16710 1 163 . 1 1 44 44 ASP H H 1 8.43 . . 1 . . . . 44 ASP HN . 16710 1 164 . 1 1 44 44 ASP C C 13 178.3 . . 1 . . . . 44 ASP C . 16710 1 165 . 1 1 44 44 ASP CA C 13 57.2 . . 1 . . . . 44 ASP CA . 16710 1 166 . 1 1 44 44 ASP CB C 13 40.3 . . 1 . . . . 44 ASP CB . 16710 1 167 . 1 1 44 44 ASP N N 15 117.7 . . 1 . . . . 44 ASP N . 16710 1 168 . 1 1 45 45 SER H H 1 7.79 . . 1 . . . . 45 SER HN . 16710 1 169 . 1 1 45 45 SER C C 13 177.2 . . 1 . . . . 45 SER C . 16710 1 170 . 1 1 45 45 SER CA C 13 61.4 . . 1 . . . . 45 SER CA . 16710 1 171 . 1 1 45 45 SER CB C 13 62.6 . . 1 . . . . 45 SER CB . 16710 1 172 . 1 1 45 45 SER N N 15 115.8 . . 1 . . . . 45 SER N . 16710 1 173 . 1 1 46 46 LEU H H 1 8.29 . . 1 . . . . 46 LEU HN . 16710 1 174 . 1 1 46 46 LEU C C 13 177.7 . . 1 . . . . 46 LEU C . 16710 1 175 . 1 1 46 46 LEU CA C 13 58.6 . . 1 . . . . 46 LEU CA . 16710 1 176 . 1 1 46 46 LEU CB C 13 39.7 . . 1 . . . . 46 LEU CB . 16710 1 177 . 1 1 46 46 LEU N N 15 123.6 . . 1 . . . . 46 LEU N . 16710 1 178 . 1 1 47 47 ARG H H 1 8.70 . . 1 . . . . 47 ARG HN . 16710 1 179 . 1 1 47 47 ARG C C 13 179.3 . . 1 . . . . 47 ARG C . 16710 1 180 . 1 1 47 47 ARG CA C 13 60.0 . . 1 . . . . 47 ARG CA . 16710 1 181 . 1 1 47 47 ARG CB C 13 29.6 . . 1 . . . . 47 ARG CB . 16710 1 182 . 1 1 47 47 ARG N N 15 119.3 . . 1 . . . . 47 ARG N . 16710 1 183 . 1 1 48 48 ASP H H 1 7.81 . . 1 . . . . 48 ASP HN . 16710 1 184 . 1 1 48 48 ASP C C 13 177.8 . . 1 . . . . 48 ASP C . 16710 1 185 . 1 1 48 48 ASP CA C 13 57.2 . . 1 . . . . 48 ASP CA . 16710 1 186 . 1 1 48 48 ASP CB C 13 40.0 . . 1 . . . . 48 ASP CB . 16710 1 187 . 1 1 48 48 ASP N N 15 118.8 . . 1 . . . . 48 ASP N . 16710 1 188 . 1 1 49 49 GLN H H 1 7.93 . . 1 . . . . 49 GLN HN . 16710 1 189 . 1 1 49 49 GLN C C 13 179.3 . . 1 . . . . 49 GLN C . 16710 1 190 . 1 1 49 49 GLN CA C 13 58.0 . . 1 . . . . 49 GLN CA . 16710 1 191 . 1 1 49 49 GLN CB C 13 27.6 . . 1 . . . . 49 GLN CB . 16710 1 192 . 1 1 49 49 GLN N N 15 118.4 . . 1 . . . . 49 GLN N . 16710 1 193 . 1 1 50 50 VAL H H 1 8.83 . . 1 . . . . 50 VAL HN . 16710 1 194 . 1 1 50 50 VAL C C 13 176.9 . . 1 . . . . 50 VAL C . 16710 1 195 . 1 1 50 50 VAL CA C 13 67.2 . . 1 . . . . 50 VAL CA . 16710 1 196 . 1 1 50 50 VAL CB C 13 31.3 . . 1 . . . . 50 VAL CB . 16710 1 197 . 1 1 50 50 VAL N N 15 122.0 . . 1 . . . . 50 VAL N . 16710 1 198 . 1 1 51 51 ARG H H 1 7.94 . . 1 . . . . 51 ARG HN . 16710 1 199 . 1 1 51 51 ARG C C 13 179.8 . . 1 . . . . 51 ARG C . 16710 1 200 . 1 1 51 51 ARG CA C 13 59.8 . . 1 . . . . 51 ARG CA . 16710 1 201 . 1 1 51 51 ARG CB C 13 29.4 . . 1 . . . . 51 ARG CB . 16710 1 202 . 1 1 51 51 ARG N N 15 120.3 . . 1 . . . . 51 ARG N . 16710 1 203 . 1 1 52 52 TYR H H 1 8.09 . . 1 . . . . 52 TYR HN . 16710 1 204 . 1 1 52 52 TYR C C 13 178.9 . . 1 . . . . 52 TYR C . 16710 1 205 . 1 1 52 52 TYR CA C 13 60.1 . . 1 . . . . 52 TYR CA . 16710 1 206 . 1 1 52 52 TYR CB C 13 37.4 . . 1 . . . . 52 TYR CB . 16710 1 207 . 1 1 52 52 TYR N N 15 119.9 . . 1 . . . . 52 TYR N . 16710 1 208 . 1 1 53 53 ALA H H 1 8.39 . . 1 . . . . 53 ALA HN . 16710 1 209 . 1 1 53 53 ALA C C 13 179.8 . . 1 . . . . 53 ALA C . 16710 1 210 . 1 1 53 53 ALA CA C 13 54.8 . . 1 . . . . 53 ALA CA . 16710 1 211 . 1 1 53 53 ALA CB C 13 18.2 . . 1 . . . . 53 ALA CB . 16710 1 212 . 1 1 53 53 ALA N N 15 123.4 . . 1 . . . . 53 ALA N . 16710 1 213 . 1 1 54 54 MET H H 1 8.30 . . 1 . . . . 54 MET HN . 16710 1 214 . 1 1 54 54 MET C C 13 178.2 . . 1 . . . . 54 MET C . 16710 1 215 . 1 1 54 54 MET CA C 13 56.5 . . 1 . . . . 54 MET CA . 16710 1 216 . 1 1 54 54 MET CB C 13 31.5 . . 1 . . . . 54 MET CB . 16710 1 217 . 1 1 54 54 MET N N 15 115.8 . . 1 . . . . 54 MET N . 16710 1 218 . 1 1 55 55 ALA H H 1 7.59 . . 1 . . . . 55 ALA HN . 16710 1 219 . 1 1 55 55 ALA C C 13 179.3 . . 1 . . . . 55 ALA C . 16710 1 220 . 1 1 55 55 ALA CA C 13 53.9 . . 1 . . . . 55 ALA CA . 16710 1 221 . 1 1 55 55 ALA CB C 13 17.8 . . 1 . . . . 55 ALA CB . 16710 1 222 . 1 1 55 55 ALA N N 15 121.4 . . 1 . . . . 55 ALA N . 16710 1 223 . 1 1 56 56 GLY H H 1 7.71 . . 1 . . . . 56 GLY HN . 16710 1 224 . 1 1 56 56 GLY C C 13 175.3 . . 1 . . . . 56 GLY C . 16710 1 225 . 1 1 56 56 GLY CA C 13 45.6 . . 1 . . . . 56 GLY CA . 16710 1 226 . 1 1 56 56 GLY N N 15 122.7 . . 1 . . . . 56 GLY N . 16710 1 227 . 1 1 57 57 ILE H H 1 7.69 . . 1 . . . . 57 ILE HN . 16710 1 228 . 1 1 57 57 ILE C C 13 176.4 . . 1 . . . . 57 ILE C . 16710 1 229 . 1 1 57 57 ILE CA C 13 62.8 . . 1 . . . . 57 ILE CA . 16710 1 230 . 1 1 57 57 ILE CB C 13 38.5 . . 1 . . . . 57 ILE CB . 16710 1 231 . 1 1 57 57 ILE N N 15 121.1 . . 1 . . . . 57 ILE N . 16710 1 232 . 1 1 58 58 ALA H H 1 8.02 . . 1 . . . . 58 ALA HN . 16710 1 233 . 1 1 58 58 ALA C C 13 177.4 . . 1 . . . . 58 ALA C . 16710 1 234 . 1 1 58 58 ALA CA C 13 52.6 . . 1 . . . . 58 ALA CA . 16710 1 235 . 1 1 58 58 ALA CB C 13 18.6 . . 1 . . . . 58 ALA CB . 16710 1 236 . 1 1 58 58 ALA N N 15 124.2 . . 1 . . . . 58 ALA N . 16710 1 237 . 1 1 59 59 PHE H H 1 7.87 . . 1 . . . . 59 PHE HN . 16710 1 238 . 1 1 59 59 PHE C C 13 175.5 . . 1 . . . . 59 PHE C . 16710 1 239 . 1 1 59 59 PHE CA C 13 58.2 . . 1 . . . . 59 PHE CA . 16710 1 240 . 1 1 59 59 PHE CB C 13 39.5 . . 1 . . . . 59 PHE CB . 16710 1 241 . 1 1 59 59 PHE N N 15 118.9 . . 1 . . . . 59 PHE N . 16710 1 242 . 1 1 60 60 HIS H H 1 8.10 . . 1 . . . . 60 HIS HN . 16710 1 243 . 1 1 60 60 HIS C C 13 174.3 . . 1 . . . . 60 HIS C . 16710 1 244 . 1 1 60 60 HIS CA C 13 55.3 . . 1 . . . . 60 HIS CA . 16710 1 245 . 1 1 60 60 HIS CB C 13 29.9 . . 1 . . . . 60 HIS CB . 16710 1 246 . 1 1 60 60 HIS N N 15 120.4 . . 1 . . . . 60 HIS N . 16710 1 247 . 1 1 61 61 GLY H H 1 7.58 . . 1 . . . . 61 GLY HN . 16710 1 248 . 1 1 61 61 GLY CA C 13 45.9 . . 1 . . . . 61 GLY CA . 16710 1 249 . 1 1 61 61 GLY N N 15 115.7 . . 1 . . . . 61 GLY N . 16710 1 stop_ save_