data_17241 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17241 _Entry.Title ; YAP WW2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-10-07 _Entry.Accession_date 2010-10-07 _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 'Solution structure of the second WW domain of YAP from medaka fish.' _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 Claire Webb . . . 17241 2 Abhishek Upadhyay . . . 17241 3 Makoto Furutani-Seiki . . . 17241 4 Stefan Bagby . . . 17241 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 17241 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Medaka . 17241 'WW domain' . 17241 YAP . 17241 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17241 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 193 17241 '15N chemical shifts' 46 17241 '1H chemical shifts' 264 17241 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 . . 2011-04-21 2010-10-07 update BMRB 'update entry citation' 17241 1 . . 2011-03-30 2010-10-07 original author 'original release' 17241 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L4J 'BMRB Entry Tracking System' 17241 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17241 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21417403 _Citation.Full_citation . _Citation.Title 'Structural Features and Ligand Binding Properties of Tandem WW Domains from YAP and TAZ, Nuclear Effectors of the Hippo Pathway.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 50 _Citation.Journal_issue 16 _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 3300 _Citation.Page_last 3309 _Citation.Year 2011 _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 Claire Webb . . . 17241 1 2 Abhishek Upadhyay . . . 17241 1 3 Francesca Giuntini . . . 17241 1 4 Ian Eggleston . . . 17241 1 5 Makoto Furutani-Seiki . . . 17241 1 6 Rieko Ishima . . . 17241 1 7 Stefan Bagby . . . 17241 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17241 _Assembly.ID 1 _Assembly.Name YAP _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 YAP 1 $YAP A . yes native no no . . . 17241 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_YAP _Entity.Sf_category entity _Entity.Sf_framecode YAP _Entity.Entry_ID 17241 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; GSPNSSPASGPLPEGWEQAI TPEGEIYYINHKNKTTSWLD PRLETR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The first 5 residues (residues 177-181) are remains of a non-native affinity tag.' _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 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Second WW domain of the Yes-associated protein (YAP)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5130.625 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2L4J . "Yap Ww2" . . . . . 100.00 46 100.00 100.00 3.04e-24 . . . . 17241 1 stop_ 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 1 177 GLY . 17241 1 2 178 SER . 17241 1 3 179 PRO . 17241 1 4 180 ASN . 17241 1 5 181 SER . 17241 1 6 182 SER . 17241 1 7 183 PRO . 17241 1 8 184 ALA . 17241 1 9 185 SER . 17241 1 10 186 GLY . 17241 1 11 187 PRO . 17241 1 12 188 LEU . 17241 1 13 189 PRO . 17241 1 14 190 GLU . 17241 1 15 191 GLY . 17241 1 16 192 TRP . 17241 1 17 193 GLU . 17241 1 18 194 GLN . 17241 1 19 195 ALA . 17241 1 20 196 ILE . 17241 1 21 197 THR . 17241 1 22 198 PRO . 17241 1 23 199 GLU . 17241 1 24 200 GLY . 17241 1 25 201 GLU . 17241 1 26 202 ILE . 17241 1 27 203 TYR . 17241 1 28 204 TYR . 17241 1 29 205 ILE . 17241 1 30 206 ASN . 17241 1 31 207 HIS . 17241 1 32 208 LYS . 17241 1 33 209 ASN . 17241 1 34 210 LYS . 17241 1 35 211 THR . 17241 1 36 212 THR . 17241 1 37 213 SER . 17241 1 38 214 TRP . 17241 1 39 215 LEU . 17241 1 40 216 ASP . 17241 1 41 217 PRO . 17241 1 42 218 ARG . 17241 1 43 219 LEU . 17241 1 44 220 GLU . 17241 1 45 221 THR . 17241 1 46 222 ARG . 17241 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17241 1 . SER 2 2 17241 1 . PRO 3 3 17241 1 . ASN 4 4 17241 1 . SER 5 5 17241 1 . SER 6 6 17241 1 . PRO 7 7 17241 1 . ALA 8 8 17241 1 . SER 9 9 17241 1 . GLY 10 10 17241 1 . PRO 11 11 17241 1 . LEU 12 12 17241 1 . PRO 13 13 17241 1 . GLU 14 14 17241 1 . GLY 15 15 17241 1 . TRP 16 16 17241 1 . GLU 17 17 17241 1 . GLN 18 18 17241 1 . ALA 19 19 17241 1 . ILE 20 20 17241 1 . THR 21 21 17241 1 . PRO 22 22 17241 1 . GLU 23 23 17241 1 . GLY 24 24 17241 1 . GLU 25 25 17241 1 . ILE 26 26 17241 1 . TYR 27 27 17241 1 . TYR 28 28 17241 1 . ILE 29 29 17241 1 . ASN 30 30 17241 1 . HIS 31 31 17241 1 . LYS 32 32 17241 1 . ASN 33 33 17241 1 . LYS 34 34 17241 1 . THR 35 35 17241 1 . THR 36 36 17241 1 . SER 37 37 17241 1 . TRP 38 38 17241 1 . LEU 39 39 17241 1 . ASP 40 40 17241 1 . PRO 41 41 17241 1 . ARG 42 42 17241 1 . LEU 43 43 17241 1 . GLU 44 44 17241 1 . THR 45 45 17241 1 . ARG 46 46 17241 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 17241 _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 $YAP . 8090 organism . 'Oryzias latipes' 'Japanese medaka' . . Eukaryota Metazoa Oryzias latipes . . . . . . . . . . . . . . . . . . . . . 17241 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 17241 _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 $YAP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pSV281 . . . . . . 17241 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17241 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17241 1 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 17241 1 3 EDTA 'natural abundance' . . . . . . 5 . . mM . . . . 17241 1 4 'YAP WW2 protein' [U-15N] . . 1 $YAP . . . 400 600 mM . . . . 17241 1 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 17241 1 6 D2O 'natural abundance' . . . . . . 7 . . % . . . . 17241 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17241 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17241 2 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 17241 2 3 EDTA 'natural abundance' . . . . . . 5 . . mM . . . . 17241 2 4 'YAP WW2 protein' '[U-13C; U-15N]' . . 1 $YAP . . . 400 600 mM . . . . 17241 2 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 17241 2 6 D2O 'natural abundance' . . . . . . 7 . . % . . . . 17241 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17241 _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' 0.2 . M 17241 1 pH 5.5 . pH 17241 1 pressure 1 . atm 17241 1 temperature 273 . K 17241 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17241 _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' . . 17241 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17241 1 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 17241 _Software.ID 2 _Software.Name CCPN_Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 17241 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17241 2 'data analysis' 17241 2 'peak picking' 17241 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17241 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17241 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17241 3 'structure solution' 17241 3 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 17241 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity 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 17241 _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 'Unity INOVA' . 600 . . . 17241 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 17241 _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 . . . . . . . . . . . . . . . . 17241 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17241 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17241 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17241 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17241 1 6 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17241 1 7 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17241 1 8 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17241 1 9 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17241 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17241 1 11 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17241 1 12 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17241 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 17241 _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 . . . . . . . . . 17241 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17241 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17241 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 17241 _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' . . . 17241 1 5 '3D HNCO' . . . 17241 1 6 '3D HNCACB' . . . 17241 1 9 '3D HCCH-COSY' . . . 17241 1 10 '3D HCCH-TOCSY' . . . 17241 1 11 '3D HNHA' . . . 17241 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 7.882 0.02 . 1 . . . . 177 G H . 17241 1 2 . 1 1 1 1 GLY HA2 H 1 3.854 0.02 . 1 . . . . 177 G HA2 . 17241 1 3 . 1 1 1 1 GLY C C 13 173.598 0.05 . 1 . . . . 177 G C . 17241 1 4 . 1 1 1 1 GLY CA C 13 45.322 0.05 . 1 . . . . 177 G CA . 17241 1 5 . 1 1 1 1 GLY N N 15 109.844 0.05 . 1 . . . . 177 G N . 17241 1 6 . 1 1 2 2 SER H H 1 8.116 0.02 . 1 . . . . 178 S H . 17241 1 7 . 1 1 2 2 SER HA H 1 4.687 0.02 . 1 . . . . 178 S HA . 17241 1 8 . 1 1 2 2 SER HB2 H 1 3.788 0.02 . 2 . . . . 178 S HB2 . 17241 1 9 . 1 1 2 2 SER C C 13 173.625 0.05 . 1 . . . . 178 S C . 17241 1 10 . 1 1 2 2 SER CA C 13 56.378 0.05 . 1 . . . . 178 S CA . 17241 1 11 . 1 1 2 2 SER CB C 13 63.626 0.05 . 1 . . . . 178 S CB . 17241 1 12 . 1 1 2 2 SER N N 15 116.883 0.05 . 1 . . . . 178 S N . 17241 1 13 . 1 1 3 3 PRO HA H 1 4.370 0.02 . 1 . . . . 179 P HA . 17241 1 14 . 1 1 3 3 PRO HB2 H 1 1.879 0.02 . 2 . . . . 179 P HB2 . 17241 1 15 . 1 1 3 3 PRO HB3 H 1 2.171 0.02 . 2 . . . . 179 P HB3 . 17241 1 16 . 1 1 3 3 PRO HD2 H 1 3.677 0.02 . 2 . . . . 179 P HD2 . 17241 1 17 . 1 1 3 3 PRO C C 13 176.740 0.05 . 1 . . . . 179 P C . 17241 1 18 . 1 1 3 3 PRO CA C 13 63.760 0.05 . 1 . . . . 179 P CA . 17241 1 19 . 1 1 3 3 PRO CB C 13 32.262 0.05 . 1 . . . . 179 P CB . 17241 1 20 . 1 1 4 4 ASN H H 1 8.344 0.02 . 1 . . . . 180 N H . 17241 1 21 . 1 1 4 4 ASN HA H 1 4.633 0.02 . 1 . . . . 180 N HA . 17241 1 22 . 1 1 4 4 ASN HB2 H 1 2.710 0.02 . 2 . . . . 180 N HB2 . 17241 1 23 . 1 1 4 4 ASN HB3 H 1 2.812 0.02 . 2 . . . . 180 N HB3 . 17241 1 24 . 1 1 4 4 ASN HD21 H 1 6.900 0.02 . 2 . . . . 180 N HD21 . 17241 1 25 . 1 1 4 4 ASN HD22 H 1 7.549 0.02 . 2 . . . . 180 N HD22 . 17241 1 26 . 1 1 4 4 ASN C C 13 175.065 0.05 . 1 . . . . 180 N C . 17241 1 27 . 1 1 4 4 ASN CA C 13 53.527 0.05 . 1 . . . . 180 N CA . 17241 1 28 . 1 1 4 4 ASN CB C 13 39.036 0.05 . 1 . . . . 180 N CB . 17241 1 29 . 1 1 4 4 ASN N N 15 118.206 0.05 . 1 . . . . 180 N N . 17241 1 30 . 1 1 4 4 ASN ND2 N 15 113.236 0.05 . 1 . . . . 180 N ND2 . 17241 1 31 . 1 1 5 5 SER H H 1 8.073 0.02 . 1 . . . . 181 S H . 17241 1 32 . 1 1 5 5 SER HA H 1 4.424 0.02 . 1 . . . . 181 S HA . 17241 1 33 . 1 1 5 5 SER HB2 H 1 3.828 0.02 . 2 . . . . 181 S HB2 . 17241 1 34 . 1 1 5 5 SER C C 13 174.090 0.05 . 1 . . . . 181 S C . 17241 1 35 . 1 1 5 5 SER CA C 13 58.340 0.05 . 1 . . . . 181 S CA . 17241 1 36 . 1 1 5 5 SER CB C 13 64.046 0.05 . 1 . . . . 181 S CB . 17241 1 37 . 1 1 5 5 SER N N 15 116.074 0.05 . 1 . . . . 181 S N . 17241 1 38 . 1 1 6 6 SER H H 1 8.248 0.02 . 1 . . . . 182 S H . 17241 1 39 . 1 1 6 6 SER HA H 1 4.710 0.02 . 1 . . . . 182 S HA . 17241 1 40 . 1 1 6 6 SER HB2 H 1 3.794 0.02 . 2 . . . . 182 S HB2 . 17241 1 41 . 1 1 6 6 SER CA C 13 56.437 0.05 . 1 . . . . 182 S CA . 17241 1 42 . 1 1 6 6 SER CB C 13 63.585 0.05 . 1 . . . . 182 S CB . 17241 1 43 . 1 1 6 6 SER N N 15 118.893 0.05 . 1 . . . . 182 S N . 17241 1 44 . 1 1 7 7 PRO HA H 1 4.366 0.02 . 1 . . . . 183 P HA . 17241 1 45 . 1 1 7 7 PRO HB2 H 1 1.875 0.02 . 2 . . . . 183 P HB2 . 17241 1 46 . 1 1 7 7 PRO HB3 H 1 2.197 0.02 . 2 . . . . 183 P HB3 . 17241 1 47 . 1 1 7 7 PRO HD2 H 1 3.635 0.02 . 2 . . . . 183 P HD2 . 17241 1 48 . 1 1 7 7 PRO HD3 H 1 3.781 0.02 . 2 . . . . 183 P HD3 . 17241 1 49 . 1 1 7 7 PRO C C 13 176.756 0.05 . 1 . . . . 183 P C . 17241 1 50 . 1 1 7 7 PRO CA C 13 63.595 0.05 . 1 . . . . 183 P CA . 17241 1 51 . 1 1 7 7 PRO CB C 13 32.314 0.05 . 1 . . . . 183 P CB . 17241 1 52 . 1 1 7 7 PRO CD C 13 50.695 0.05 . 1 . . . . 183 P CD . 17241 1 53 . 1 1 7 7 PRO CG C 13 27.317 0.05 . 1 . . . . 183 P CG . 17241 1 54 . 1 1 8 8 ALA H H 1 8.230 0.02 . 1 . . . . 184 A H . 17241 1 55 . 1 1 8 8 ALA HA H 1 4.226 0.02 . 1 . . . . 184 A HA . 17241 1 56 . 1 1 8 8 ALA HB1 H 1 1.257 0.02 . 1 . . . . 184 A HB1 . 17241 1 57 . 1 1 8 8 ALA HB2 H 1 1.257 0.02 . 1 . . . . 184 A HB2 . 17241 1 58 . 1 1 8 8 ALA HB3 H 1 1.257 0.02 . 1 . . . . 184 A HB3 . 17241 1 59 . 1 1 8 8 ALA C C 13 177.228 0.05 . 1 . . . . 184 A C . 17241 1 60 . 1 1 8 8 ALA CA C 13 52.582 0.05 . 1 . . . . 184 A CA . 17241 1 61 . 1 1 8 8 ALA CB C 13 19.353 0.05 . 1 . . . . 184 A CB . 17241 1 62 . 1 1 8 8 ALA N N 15 124.061 0.05 . 1 . . . . 184 A N . 17241 1 63 . 1 1 9 9 SER H H 1 8.093 0.02 . 1 . . . . 185 S H . 17241 1 64 . 1 1 9 9 SER HA H 1 4.463 0.02 . 1 . . . . 185 S HA . 17241 1 65 . 1 1 9 9 SER HB2 H 1 3.788 0.02 . 2 . . . . 185 S HB2 . 17241 1 66 . 1 1 9 9 SER C C 13 174.505 0.05 . 1 . . . . 185 S C . 17241 1 67 . 1 1 9 9 SER CA C 13 58.205 0.05 . 1 . . . . 185 S CA . 17241 1 68 . 1 1 9 9 SER CB C 13 64.590 0.05 . 1 . . . . 185 S CB . 17241 1 69 . 1 1 9 9 SER N N 15 114.384 0.05 . 1 . . . . 185 S N . 17241 1 70 . 1 1 10 10 GLY H H 1 8.125 0.02 . 1 . . . . 186 G H . 17241 1 71 . 1 1 10 10 GLY HA2 H 1 4.024 0.02 . 2 . . . . 186 G HA2 . 17241 1 72 . 1 1 10 10 GLY HA3 H 1 4.099 0.02 . 2 . . . . 186 G HA3 . 17241 1 73 . 1 1 10 10 GLY C C 13 171.346 0.05 . 1 . . . . 186 G C . 17241 1 74 . 1 1 10 10 GLY CA C 13 44.727 0.05 . 1 . . . . 186 G CA . 17241 1 75 . 1 1 10 10 GLY N N 15 110.370 0.05 . 1 . . . . 186 G N . 17241 1 76 . 1 1 11 11 PRO HA H 1 4.424 0.02 . 1 . . . . 187 P HA . 17241 1 77 . 1 1 11 11 PRO HB2 H 1 1.877 0.02 . 2 . . . . 187 P HB2 . 17241 1 78 . 1 1 11 11 PRO HB3 H 1 2.217 0.02 . 2 . . . . 187 P HB3 . 17241 1 79 . 1 1 11 11 PRO HD3 H 1 3.383 0.02 . 2 . . . . 187 P HD3 . 17241 1 80 . 1 1 11 11 PRO CA C 13 62.717 0.05 . 1 . . . . 187 P CA . 17241 1 81 . 1 1 11 11 PRO CB C 13 32.272 0.05 . 1 . . . . 187 P CB . 17241 1 82 . 1 1 11 11 PRO CD C 13 49.816 0.05 . 1 . . . . 187 P CD . 17241 1 83 . 1 1 11 11 PRO CG C 13 26.895 0.05 . 1 . . . . 187 P CG . 17241 1 84 . 1 1 12 12 LEU H H 1 8.566 0.02 . 1 . . . . 188 L H . 17241 1 85 . 1 1 12 12 LEU HA H 1 4.163 0.02 . 1 . . . . 188 L HA . 17241 1 86 . 1 1 12 12 LEU HB2 H 1 1.354 0.02 . 2 . . . . 188 L HB2 . 17241 1 87 . 1 1 12 12 LEU HB3 H 1 1.740 0.02 . 2 . . . . 188 L HB3 . 17241 1 88 . 1 1 12 12 LEU HD11 H 1 0.735 0.02 . 2 . . . . 188 L HD11 . 17241 1 89 . 1 1 12 12 LEU HD12 H 1 0.735 0.02 . 2 . . . . 188 L HD12 . 17241 1 90 . 1 1 12 12 LEU HD13 H 1 0.735 0.02 . 2 . . . . 188 L HD13 . 17241 1 91 . 1 1 12 12 LEU HG H 1 1.006 0.02 . 1 . . . . 188 L HG . 17241 1 92 . 1 1 12 12 LEU CA C 13 53.572 0.05 . 1 . . . . 188 L CA . 17241 1 93 . 1 1 12 12 LEU CB C 13 41.443 0.05 . 1 . . . . 188 L CB . 17241 1 94 . 1 1 12 12 LEU CD1 C 13 24.144 0.05 . 2 . . . . 188 L CD1 . 17241 1 95 . 1 1 12 12 LEU CG C 13 26.800 0.05 . 1 . . . . 188 L CG . 17241 1 96 . 1 1 12 12 LEU N N 15 122.659 0.05 . 1 . . . . 188 L N . 17241 1 97 . 1 1 13 13 PRO HA H 1 4.428 0.02 . 1 . . . . 189 P HA . 17241 1 98 . 1 1 13 13 PRO HB2 H 1 1.956 0.02 . 2 . . . . 189 P HB2 . 17241 1 99 . 1 1 13 13 PRO HB3 H 1 2.421 0.02 . 2 . . . . 189 P HB3 . 17241 1 100 . 1 1 13 13 PRO HD2 H 1 2.923 0.02 . 2 . . . . 189 P HD2 . 17241 1 101 . 1 1 13 13 PRO HD3 H 1 3.400 0.02 . 2 . . . . 189 P HD3 . 17241 1 102 . 1 1 13 13 PRO HG2 H 1 1.535 0.02 . 2 . . . . 189 P HG2 . 17241 1 103 . 1 1 13 13 PRO HG3 H 1 1.722 0.02 . 2 . . . . 189 P HG3 . 17241 1 104 . 1 1 13 13 PRO C C 13 175.569 0.05 . 1 . . . . 189 P C . 17241 1 105 . 1 1 13 13 PRO CA C 13 62.323 0.05 . 1 . . . . 189 P CA . 17241 1 106 . 1 1 13 13 PRO CB C 13 31.670 0.05 . 1 . . . . 189 P CB . 17241 1 107 . 1 1 13 13 PRO CD C 13 50.292 0.05 . 1 . . . . 189 P CD . 17241 1 108 . 1 1 13 13 PRO CG C 13 27.322 0.05 . 1 . . . . 189 P CG . 17241 1 109 . 1 1 14 14 GLU H H 1 8.417 0.02 . 1 . . . . 190 E H . 17241 1 110 . 1 1 14 14 GLU HA H 1 4.060 0.02 . 1 . . . . 190 E HA . 17241 1 111 . 1 1 14 14 GLU HB2 H 1 1.950 0.02 . 2 . . . . 190 E HB2 . 17241 1 112 . 1 1 14 14 GLU HB3 H 1 2.067 0.02 . 2 . . . . 190 E HB3 . 17241 1 113 . 1 1 14 14 GLU HG2 H 1 2.238 0.02 . 2 . . . . 190 E HG2 . 17241 1 114 . 1 1 14 14 GLU HG3 H 1 2.313 0.02 . 2 . . . . 190 E HG3 . 17241 1 115 . 1 1 14 14 GLU C C 13 177.197 0.05 . 1 . . . . 190 E C . 17241 1 116 . 1 1 14 14 GLU CA C 13 58.539 0.05 . 1 . . . . 190 E CA . 17241 1 117 . 1 1 14 14 GLU CB C 13 30.026 0.05 . 1 . . . . 190 E CB . 17241 1 118 . 1 1 14 14 GLU CG C 13 36.219 0.05 . 1 . . . . 190 E CG . 17241 1 119 . 1 1 14 14 GLU N N 15 121.570 0.05 . 1 . . . . 190 E N . 17241 1 120 . 1 1 15 15 GLY H H 1 8.826 0.02 . 1 . . . . 191 G H . 17241 1 121 . 1 1 15 15 GLY HA2 H 1 3.648 0.02 . 2 . . . . 191 G HA2 . 17241 1 122 . 1 1 15 15 GLY HA3 H 1 4.190 0.02 . 2 . . . . 191 G HA3 . 17241 1 123 . 1 1 15 15 GLY C C 13 173.377 0.05 . 1 . . . . 191 G C . 17241 1 124 . 1 1 15 15 GLY CA C 13 45.242 0.05 . 1 . . . . 191 G CA . 17241 1 125 . 1 1 15 15 GLY N N 15 113.873 0.05 . 1 . . . . 191 G N . 17241 1 126 . 1 1 16 16 TRP H H 1 7.872 0.02 . 1 . . . . 192 W H . 17241 1 127 . 1 1 16 16 TRP HA H 1 5.563 0.02 . 1 . . . . 192 W HA . 17241 1 128 . 1 1 16 16 TRP HB2 H 1 2.929 0.02 . 2 . . . . 192 W HB2 . 17241 1 129 . 1 1 16 16 TRP HB3 H 1 3.232 0.02 . 2 . . . . 192 W HB3 . 17241 1 130 . 1 1 16 16 TRP HD1 H 1 7.006 0.02 . 1 . . . . 192 W HD1 . 17241 1 131 . 1 1 16 16 TRP HE1 H 1 10.337 0.02 . 1 . . . . 192 W HE1 . 17241 1 132 . 1 1 16 16 TRP HE3 H 1 7.332 0.02 . 1 . . . . 192 W HE3 . 17241 1 133 . 1 1 16 16 TRP HH2 H 1 7.078 0.02 . 1 . . . . 192 W HH2 . 17241 1 134 . 1 1 16 16 TRP HZ2 H 1 7.495 0.02 . 3 . . . . 192 W HZ2 . 17241 1 135 . 1 1 16 16 TRP HZ3 H 1 6.771 0.02 . 3 . . . . 192 W HZ3 . 17241 1 136 . 1 1 16 16 TRP C C 13 176.355 0.05 . 1 . . . . 192 W C . 17241 1 137 . 1 1 16 16 TRP CA C 13 56.852 0.05 . 1 . . . . 192 W CA . 17241 1 138 . 1 1 16 16 TRP CB C 13 32.170 0.05 . 1 . . . . 192 W CB . 17241 1 139 . 1 1 16 16 TRP CD1 C 13 126.16 0.05 . 1 . . . . 192 W CD1 . 17241 1 140 . 1 1 16 16 TRP CE3 C 13 120.38 0.05 . 1 . . . . 192 W CE3 . 17241 1 141 . 1 1 16 16 TRP CH2 C 13 123.75 0.05 . 1 . . . . 192 W CH2 . 17241 1 142 . 1 1 16 16 TRP CZ2 C 13 114.19 0.05 . 2 . . . . 192 W CZ2 . 17241 1 143 . 1 1 16 16 TRP CZ3 C 13 121.57 0.05 . 2 . . . . 192 W CZ3 . 17241 1 144 . 1 1 16 16 TRP N N 15 119.088 0.05 . 1 . . . . 192 W N . 17241 1 145 . 1 1 16 16 TRP NE1 N 15 130.172 0.05 . 1 . . . . 192 W NE1 . 17241 1 146 . 1 1 17 17 GLU H H 1 9.315 0.02 . 1 . . . . 193 E H . 17241 1 147 . 1 1 17 17 GLU HA H 1 4.697 0.02 . 1 . . . . 193 E HA . 17241 1 148 . 1 1 17 17 GLU HB2 H 1 1.996 0.02 . 2 . . . . 193 E HB2 . 17241 1 149 . 1 1 17 17 GLU HG2 H 1 2.266 0.02 . 2 . . . . 193 E HG2 . 17241 1 150 . 1 1 17 17 GLU C C 13 174.189 0.05 . 1 . . . . 193 E C . 17241 1 151 . 1 1 17 17 GLU CA C 13 54.946 0.05 . 1 . . . . 193 E CA . 17241 1 152 . 1 1 17 17 GLU CB C 13 34.746 0.05 . 1 . . . . 193 E CB . 17241 1 153 . 1 1 17 17 GLU CG C 13 36.179 0.05 . 1 . . . . 193 E CG . 17241 1 154 . 1 1 17 17 GLU N N 15 121.155 0.05 . 1 . . . . 193 E N . 17241 1 155 . 1 1 18 18 GLN H H 1 8.868 0.02 . 1 . . . . 194 Q H . 17241 1 156 . 1 1 18 18 GLN HA H 1 4.453 0.02 . 1 . . . . 194 Q HA . 17241 1 157 . 1 1 18 18 GLN HB2 H 1 1.912 0.02 . 2 . . . . 194 Q HB2 . 17241 1 158 . 1 1 18 18 GLN HE21 H 1 6.966 0.02 . 2 . . . . 194 Q HE21 . 17241 1 159 . 1 1 18 18 GLN HE22 H 1 7.074 0.02 . 2 . . . . 194 Q HE22 . 17241 1 160 . 1 1 18 18 GLN HG2 H 1 2.014 0.02 . 2 . . . . 194 Q HG2 . 17241 1 161 . 1 1 18 18 GLN C C 13 173.530 0.05 . 1 . . . . 194 Q C . 17241 1 162 . 1 1 18 18 GLN CA C 13 55.599 0.05 . 1 . . . . 194 Q CA . 17241 1 163 . 1 1 18 18 GLN CB C 13 31.294 0.05 . 1 . . . . 194 Q CB . 17241 1 164 . 1 1 18 18 GLN CG C 13 34.813 0.05 . 1 . . . . 194 Q CG . 17241 1 165 . 1 1 18 18 GLN N N 15 125.086 0.05 . 1 . . . . 194 Q N . 17241 1 166 . 1 1 18 18 GLN NE2 N 15 112.387 0.05 . 1 . . . . 194 Q NE2 . 17241 1 167 . 1 1 19 19 ALA H H 1 8.710 0.02 . 1 . . . . 195 A H . 17241 1 168 . 1 1 19 19 ALA HA H 1 4.386 0.02 . 1 . . . . 195 A HA . 17241 1 169 . 1 1 19 19 ALA HB1 H 1 0.450 0.02 . 1 . . . . 195 A HB1 . 17241 1 170 . 1 1 19 19 ALA HB2 H 1 0.450 0.02 . 1 . . . . 195 A HB2 . 17241 1 171 . 1 1 19 19 ALA HB3 H 1 0.450 0.02 . 1 . . . . 195 A HB3 . 17241 1 172 . 1 1 19 19 ALA C C 13 173.778 0.05 . 1 . . . . 195 A C . 17241 1 173 . 1 1 19 19 ALA CA C 13 50.826 0.05 . 1 . . . . 195 A CA . 17241 1 174 . 1 1 19 19 ALA CB C 13 22.004 0.05 . 1 . . . . 195 A CB . 17241 1 175 . 1 1 19 19 ALA N N 15 131.851 0.05 . 1 . . . . 195 A N . 17241 1 176 . 1 1 20 20 ILE H H 1 7.758 0.02 . 1 . . . . 196 I H . 17241 1 177 . 1 1 20 20 ILE HA H 1 5.232 0.02 . 1 . . . . 196 I HA . 17241 1 178 . 1 1 20 20 ILE HB H 1 1.517 0.02 . 1 . . . . 196 I HB . 17241 1 179 . 1 1 20 20 ILE HD11 H 1 0.738 0.02 . 2 . . . . 196 I HD11 . 17241 1 180 . 1 1 20 20 ILE HD12 H 1 0.738 0.02 . 2 . . . . 196 I HD12 . 17241 1 181 . 1 1 20 20 ILE HD13 H 1 0.738 0.02 . 2 . . . . 196 I HD13 . 17241 1 182 . 1 1 20 20 ILE HG12 H 1 1.060 0.02 . 2 . . . . 196 I HG12 . 17241 1 183 . 1 1 20 20 ILE HG13 H 1 1.306 0.02 . 2 . . . . 196 I HG13 . 17241 1 184 . 1 1 20 20 ILE HG21 H 1 0.834 0.02 . 2 . . . . 196 I HG21 . 17241 1 185 . 1 1 20 20 ILE HG22 H 1 0.834 0.02 . 2 . . . . 196 I HG22 . 17241 1 186 . 1 1 20 20 ILE HG23 H 1 0.834 0.02 . 2 . . . . 196 I HG23 . 17241 1 187 . 1 1 20 20 ILE C C 13 176.970 0.05 . 1 . . . . 196 I C . 17241 1 188 . 1 1 20 20 ILE CA C 13 59.375 0.05 . 1 . . . . 196 I CA . 17241 1 189 . 1 1 20 20 ILE CB C 13 41.690 0.05 . 1 . . . . 196 I CB . 17241 1 190 . 1 1 20 20 ILE CD1 C 13 13.689 0.05 . 1 . . . . 196 I CD1 . 17241 1 191 . 1 1 20 20 ILE CG1 C 13 27.521 0.05 . 2 . . . . 196 I CG1 . 17241 1 192 . 1 1 20 20 ILE CG2 C 13 16.641 0.05 . 2 . . . . 196 I CG2 . 17241 1 193 . 1 1 20 20 ILE N N 15 116.628 0.05 . 1 . . . . 196 I N . 17241 1 194 . 1 1 21 21 THR H H 1 9.362 0.02 . 1 . . . . 197 T H . 17241 1 195 . 1 1 21 21 THR HB H 1 4.866 0.02 . 1 . . . . 197 T HB . 17241 1 196 . 1 1 21 21 THR CA C 13 60.685 0.05 . 1 . . . . 197 T CA . 17241 1 197 . 1 1 21 21 THR CB C 13 69.240 0.05 . 1 . . . . 197 T CB . 17241 1 198 . 1 1 21 21 THR N N 15 119.292 0.05 . 1 . . . . 197 T N . 17241 1 199 . 1 1 22 22 PRO HA H 1 4.336 0.02 . 1 . . . . 198 P HA . 17241 1 200 . 1 1 22 22 PRO C C 13 177.224 0.05 . 1 . . . . 198 P C . 17241 1 201 . 1 1 22 22 PRO CA C 13 65.461 0.05 . 1 . . . . 198 P CA . 17241 1 202 . 1 1 22 22 PRO CB C 13 31.783 0.05 . 1 . . . . 198 P CB . 17241 1 203 . 1 1 22 22 PRO CG C 13 27.874 0.05 . 1 . . . . 198 P CG . 17241 1 204 . 1 1 23 23 GLU H H 1 7.496 0.02 . 1 . . . . 199 E H . 17241 1 205 . 1 1 23 23 GLU HA H 1 4.314 0.02 . 1 . . . . 199 E HA . 17241 1 206 . 1 1 23 23 GLU HB2 H 1 1.931 0.02 . 2 . . . . 199 E HB2 . 17241 1 207 . 1 1 23 23 GLU HB3 H 1 2.220 0.02 . 2 . . . . 199 E HB3 . 17241 1 208 . 1 1 23 23 GLU HG2 H 1 2.214 0.02 . 2 . . . . 199 E HG2 . 17241 1 209 . 1 1 23 23 GLU HG3 H 1 2.392 0.02 . 2 . . . . 199 E HG3 . 17241 1 210 . 1 1 23 23 GLU C C 13 176.675 0.05 . 1 . . . . 199 E C . 17241 1 211 . 1 1 23 23 GLU CA C 13 56.835 0.05 . 1 . . . . 199 E CA . 17241 1 212 . 1 1 23 23 GLU CB C 13 29.458 0.05 . 1 . . . . 199 E CB . 17241 1 213 . 1 1 23 23 GLU CG C 13 37.099 0.05 . 1 . . . . 199 E CG . 17241 1 214 . 1 1 23 23 GLU N N 15 112.803 0.05 . 1 . . . . 199 E N . 17241 1 215 . 1 1 24 24 GLY H H 1 8.296 0.02 . 1 . . . . 200 G H . 17241 1 216 . 1 1 24 24 GLY HA2 H 1 3.512 0.02 . 2 . . . . 200 G HA2 . 17241 1 217 . 1 1 24 24 GLY HA3 H 1 4.206 0.02 . 2 . . . . 200 G HA3 . 17241 1 218 . 1 1 24 24 GLY C C 13 174.209 0.05 . 1 . . . . 200 G C . 17241 1 219 . 1 1 24 24 GLY CA C 13 45.724 0.05 . 1 . . . . 200 G CA . 17241 1 220 . 1 1 24 24 GLY N N 15 108.843 0.05 . 1 . . . . 200 G N . 17241 1 221 . 1 1 25 25 GLU H H 1 7.567 0.02 . 1 . . . . 201 E H . 17241 1 222 . 1 1 25 25 GLU HA H 1 4.517 0.02 . 1 . . . . 201 E HA . 17241 1 223 . 1 1 25 25 GLU HB2 H 1 2.179 0.02 . 2 . . . . 201 E HB2 . 17241 1 224 . 1 1 25 25 GLU HB3 H 1 2.256 0.02 . 2 . . . . 201 E HB3 . 17241 1 225 . 1 1 25 25 GLU HG2 H 1 2.183 0.02 . 2 . . . . 201 E HG2 . 17241 1 226 . 1 1 25 25 GLU C C 13 175.435 0.05 . 1 . . . . 201 E C . 17241 1 227 . 1 1 25 25 GLU CA C 13 55.865 0.05 . 1 . . . . 201 E CA . 17241 1 228 . 1 1 25 25 GLU CB C 13 31.005 0.05 . 1 . . . . 201 E CB . 17241 1 229 . 1 1 25 25 GLU CG C 13 36.321 0.05 . 1 . . . . 201 E CG . 17241 1 230 . 1 1 25 25 GLU N N 15 119.995 0.05 . 1 . . . . 201 E N . 17241 1 231 . 1 1 26 26 ILE H H 1 8.558 0.02 . 1 . . . . 202 I H . 17241 1 232 . 1 1 26 26 ILE HA H 1 4.608 0.02 . 1 . . . . 202 I HA . 17241 1 233 . 1 1 26 26 ILE HB H 1 1.701 0.02 . 1 . . . . 202 I HB . 17241 1 234 . 1 1 26 26 ILE HD11 H 1 0.805 0.02 . 2 . . . . 202 I HD11 . 17241 1 235 . 1 1 26 26 ILE HD12 H 1 0.805 0.02 . 2 . . . . 202 I HD12 . 17241 1 236 . 1 1 26 26 ILE HD13 H 1 0.805 0.02 . 2 . . . . 202 I HD13 . 17241 1 237 . 1 1 26 26 ILE HG12 H 1 1.039 0.02 . 2 . . . . 202 I HG12 . 17241 1 238 . 1 1 26 26 ILE HG13 H 1 1.605 0.02 . 2 . . . . 202 I HG13 . 17241 1 239 . 1 1 26 26 ILE HG21 H 1 0.644 0.02 . 2 . . . . 202 I HG21 . 17241 1 240 . 1 1 26 26 ILE HG22 H 1 0.644 0.02 . 2 . . . . 202 I HG22 . 17241 1 241 . 1 1 26 26 ILE HG23 H 1 0.644 0.02 . 2 . . . . 202 I HG23 . 17241 1 242 . 1 1 26 26 ILE C C 13 175.468 0.05 . 1 . . . . 202 I C . 17241 1 243 . 1 1 26 26 ILE CA C 13 61.424 0.05 . 1 . . . . 202 I CA . 17241 1 244 . 1 1 26 26 ILE CB C 13 38.955 0.05 . 1 . . . . 202 I CB . 17241 1 245 . 1 1 26 26 ILE CD1 C 13 13.137 0.05 . 1 . . . . 202 I CD1 . 17241 1 246 . 1 1 26 26 ILE CG1 C 13 28.787 0.05 . 2 . . . . 202 I CG1 . 17241 1 247 . 1 1 26 26 ILE CG2 C 13 17.818 0.05 . 2 . . . . 202 I CG2 . 17241 1 248 . 1 1 26 26 ILE N N 15 125.921 0.05 . 1 . . . . 202 I N . 17241 1 249 . 1 1 27 27 TYR H H 1 8.519 0.02 . 1 . . . . 203 Y H . 17241 1 250 . 1 1 27 27 TYR HA H 1 4.574 0.02 . 1 . . . . 203 Y HA . 17241 1 251 . 1 1 27 27 TYR HB2 H 1 2.290 0.02 . 2 . . . . 203 Y HB2 . 17241 1 252 . 1 1 27 27 TYR HD1 H 1 6.683 0.02 . 3 . . . . 203 Y HD* . 17241 1 253 . 1 1 27 27 TYR HD2 H 1 6.683 0.02 . 3 . . . . 203 Y HD* . 17241 1 254 . 1 1 27 27 TYR HE1 H 1 6.289 0.02 . 3 . . . . 203 Y HE* . 17241 1 255 . 1 1 27 27 TYR HE2 H 1 6.289 0.02 . 3 . . . . 203 Y HE* . 17241 1 256 . 1 1 27 27 TYR C C 13 170.800 0.05 . 1 . . . . 203 Y C . 17241 1 257 . 1 1 27 27 TYR CA C 13 55.566 0.05 . 1 . . . . 203 Y CA . 17241 1 258 . 1 1 27 27 TYR CB C 13 39.105 0.05 . 1 . . . . 203 Y CB . 17241 1 259 . 1 1 27 27 TYR CD1 C 13 132.54 0.05 . 3 . . . . 203 Y CD* . 17241 1 260 . 1 1 27 27 TYR CD2 C 13 132.26 0.05 . 3 . . . . 203 Y CD* . 17241 1 261 . 1 1 27 27 TYR CE1 C 13 117.81 0.05 . 3 . . . . 203 Y CE* . 17241 1 262 . 1 1 27 27 TYR CE2 C 13 117.91 0.05 . 3 . . . . 203 Y CE* . 17241 1 263 . 1 1 27 27 TYR N N 15 124.383 0.05 . 1 . . . . 203 Y N . 17241 1 264 . 1 1 28 28 TYR H H 1 8.720 0.02 . 1 . . . . 204 Y H . 17241 1 265 . 1 1 28 28 TYR HA H 1 5.219 0.02 . 1 . . . . 204 Y HA . 17241 1 266 . 1 1 28 28 TYR HB2 H 1 2.793 0.02 . 2 . . . . 204 Y HB2 . 17241 1 267 . 1 1 28 28 TYR HB3 H 1 3.062 0.02 . 2 . . . . 204 Y HB3 . 17241 1 268 . 1 1 28 28 TYR HD1 H 1 6.755 0.02 . 3 . . . . 204 Y HD* . 17241 1 269 . 1 1 28 28 TYR HD2 H 1 6.755 0.02 . 3 . . . . 204 Y HD* . 17241 1 270 . 1 1 28 28 TYR HE1 H 1 6.635 0.02 . 3 . . . . 204 Y HE* . 17241 1 271 . 1 1 28 28 TYR HE2 H 1 6.635 0.02 . 3 . . . . 204 Y HE* . 17241 1 272 . 1 1 28 28 TYR C C 13 174.752 0.05 . 1 . . . . 204 Y C . 17241 1 273 . 1 1 28 28 TYR CA C 13 56.891 0.05 . 1 . . . . 204 Y CA . 17241 1 274 . 1 1 28 28 TYR CB C 13 42.173 0.05 . 1 . . . . 204 Y CB . 17241 1 275 . 1 1 28 28 TYR CD1 C 13 132.54 0.05 . 3 . . . . 204 Y CD* . 17241 1 276 . 1 1 28 28 TYR CD2 C 13 132.26 0.05 . 3 . . . . 204 Y CD* . 17241 1 277 . 1 1 28 28 TYR CE1 C 13 117.81 0.05 . 3 . . . . 204 Y CE* . 17241 1 278 . 1 1 28 28 TYR CE2 C 13 117.91 0.05 . 3 . . . . 204 Y CE* . 17241 1 279 . 1 1 28 28 TYR N N 15 116.263 0.05 . 1 . . . . 204 Y N . 17241 1 280 . 1 1 29 29 ILE H H 1 9.295 0.02 . 1 . . . . 205 I H . 17241 1 281 . 1 1 29 29 ILE HA H 1 4.471 0.02 . 1 . . . . 205 I HA . 17241 1 282 . 1 1 29 29 ILE HB H 1 1.346 0.02 . 1 . . . . 205 I HB . 17241 1 283 . 1 1 29 29 ILE HD11 H 1 0.627 0.02 . 2 . . . . 205 I HD11 . 17241 1 284 . 1 1 29 29 ILE HD12 H 1 0.627 0.02 . 2 . . . . 205 I HD12 . 17241 1 285 . 1 1 29 29 ILE HD13 H 1 0.627 0.02 . 2 . . . . 205 I HD13 . 17241 1 286 . 1 1 29 29 ILE HG12 H 1 0.691 0.02 . 2 . . . . 205 I HG12 . 17241 1 287 . 1 1 29 29 ILE HG13 H 1 1.201 0.02 . 2 . . . . 205 I HG13 . 17241 1 288 . 1 1 29 29 ILE HG21 H 1 0.352 0.02 . 2 . . . . 205 I HG21 . 17241 1 289 . 1 1 29 29 ILE HG22 H 1 0.352 0.02 . 2 . . . . 205 I HG22 . 17241 1 290 . 1 1 29 29 ILE HG23 H 1 0.352 0.02 . 2 . . . . 205 I HG23 . 17241 1 291 . 1 1 29 29 ILE C C 13 173.814 0.05 . 1 . . . . 205 I C . 17241 1 292 . 1 1 29 29 ILE CA C 13 60.273 0.05 . 1 . . . . 205 I CA . 17241 1 293 . 1 1 29 29 ILE CB C 13 42.412 0.05 . 1 . . . . 205 I CB . 17241 1 294 . 1 1 29 29 ILE CD1 C 13 14.572 0.05 . 1 . . . . 205 I CD1 . 17241 1 295 . 1 1 29 29 ILE CG1 C 13 28.064 0.05 . 2 . . . . 205 I CG1 . 17241 1 296 . 1 1 29 29 ILE CG2 C 13 16.485 0.05 . 2 . . . . 205 I CG2 . 17241 1 297 . 1 1 29 29 ILE N N 15 122.356 0.05 . 1 . . . . 205 I N . 17241 1 298 . 1 1 30 30 ASN H H 1 8.364 0.02 . 1 . . . . 206 N H . 17241 1 299 . 1 1 30 30 ASN HA H 1 4.103 0.02 . 1 . . . . 206 N HA . 17241 1 300 . 1 1 30 30 ASN HB2 H 1 2.381 0.02 . 2 . . . . 206 N HB2 . 17241 1 301 . 1 1 30 30 ASN HD21 H 1 7.27 0.02 . 2 . . . . 206 N HD21 . 17241 1 302 . 1 1 30 30 ASN HD22 H 1 6.583 0.02 . 2 . . . . 206 N HD22 . 17241 1 303 . 1 1 30 30 ASN C C 13 176.131 0.05 . 1 . . . . 206 N C . 17241 1 304 . 1 1 30 30 ASN CA C 13 51.045 0.05 . 1 . . . . 206 N CA . 17241 1 305 . 1 1 30 30 ASN CB C 13 36.912 0.05 . 1 . . . . 206 N CB . 17241 1 306 . 1 1 30 30 ASN N N 15 125.650 0.05 . 1 . . . . 206 N N . 17241 1 307 . 1 1 30 30 ASN ND2 N 15 109.905 0.05 . 1 . . . . 206 N ND2 . 17241 1 308 . 1 1 31 31 HIS H H 1 8.749 0.02 . 1 . . . . 207 H H . 17241 1 309 . 1 1 31 31 HIS HA H 1 4.236 0.02 . 1 . . . . 207 H HA . 17241 1 310 . 1 1 31 31 HIS HB2 H 1 3.121 0.02 . 2 . . . . 207 H HB2 . 17241 1 311 . 1 1 31 31 HIS C C 13 176.309 0.05 . 1 . . . . 207 H C . 17241 1 312 . 1 1 31 31 HIS CA C 13 58.242 0.05 . 1 . . . . 207 H CA . 17241 1 313 . 1 1 31 31 HIS CB C 13 29.216 0.05 . 1 . . . . 207 H CB . 17241 1 314 . 1 1 31 31 HIS N N 15 122.096 0.05 . 1 . . . . 207 H N . 17241 1 315 . 1 1 32 32 LYS H H 1 8.247 0.02 . 1 . . . . 208 K H . 17241 1 316 . 1 1 32 32 LYS HA H 1 4.055 0.02 . 1 . . . . 208 K HA . 17241 1 317 . 1 1 32 32 LYS HB2 H 1 1.720 0.02 . 2 . . . . 208 K HB2 . 17241 1 318 . 1 1 32 32 LYS HB3 H 1 1.785 0.02 . 2 . . . . 208 K HB3 . 17241 1 319 . 1 1 32 32 LYS HD2 H 1 1.627 0.02 . 2 . . . . 208 K HD2 . 17241 1 320 . 1 1 32 32 LYS HE2 H 1 2.912 0.02 . 2 . . . . 208 K HE2 . 17241 1 321 . 1 1 32 32 LYS HG2 H 1 1.325 0.02 . 2 . . . . 208 K HG2 . 17241 1 322 . 1 1 32 32 LYS HG3 H 1 1.385 0.02 . 2 . . . . 208 K HG3 . 17241 1 323 . 1 1 32 32 LYS C C 13 177.610 0.05 . 1 . . . . 208 K C . 17241 1 324 . 1 1 32 32 LYS CA C 13 58.835 0.05 . 1 . . . . 208 K CA . 17241 1 325 . 1 1 32 32 LYS CB C 13 31.899 0.05 . 1 . . . . 208 K CB . 17241 1 326 . 1 1 32 32 LYS CD C 13 29.047 0.05 . 1 . . . . 208 K CD . 17241 1 327 . 1 1 32 32 LYS CE C 13 42.097 0.05 . 1 . . . . 208 K CE . 17241 1 328 . 1 1 32 32 LYS CG C 13 24.995 0.05 . 1 . . . . 208 K CG . 17241 1 329 . 1 1 32 32 LYS N N 15 119.796 0.05 . 1 . . . . 208 K N . 17241 1 330 . 1 1 33 33 ASN H H 1 7.058 0.02 . 1 . . . . 209 N H . 17241 1 331 . 1 1 33 33 ASN HA H 1 4.658 0.02 . 1 . . . . 209 N HA . 17241 1 332 . 1 1 33 33 ASN HB2 H 1 2.637 0.02 . 2 . . . . 209 N HB2 . 17241 1 333 . 1 1 33 33 ASN HD21 H 1 6.691 0.02 . 2 . . . . 209 N HD21 . 17241 1 334 . 1 1 33 33 ASN HD22 H 1 7.357 0.02 . 2 . . . . 209 N HD22 . 17241 1 335 . 1 1 33 33 ASN C C 13 174.532 0.05 . 1 . . . . 209 N C . 17241 1 336 . 1 1 33 33 ASN CA C 13 51.977 0.05 . 1 . . . . 209 N CA . 17241 1 337 . 1 1 33 33 ASN CB C 13 38.926 0.05 . 1 . . . . 209 N CB . 17241 1 338 . 1 1 33 33 ASN N N 15 113.809 0.05 . 1 . . . . 209 N N . 17241 1 339 . 1 1 33 33 ASN ND2 N 15 110.823 0.05 . 1 . . . . 209 N ND2 . 17241 1 340 . 1 1 34 34 LYS H H 1 7.725 0.02 . 1 . . . . 210 K H . 17241 1 341 . 1 1 34 34 LYS HA H 1 3.825 0.02 . 1 . . . . 210 K HA . 17241 1 342 . 1 1 34 34 LYS HB2 H 1 1.799 0.02 . 2 . . . . 210 K HB2 . 17241 1 343 . 1 1 34 34 LYS HB3 H 1 1.973 0.02 . 2 . . . . 210 K HB3 . 17241 1 344 . 1 1 34 34 LYS HD2 H 1 1.596 0.02 . 2 . . . . 210 K HD2 . 17241 1 345 . 1 1 34 34 LYS HE2 H 1 2.964 0.02 . 2 . . . . 210 K HE2 . 17241 1 346 . 1 1 34 34 LYS HG2 H 1 1.271 0.02 . 2 . . . . 210 K HG2 . 17241 1 347 . 1 1 34 34 LYS C C 13 175.652 0.05 . 1 . . . . 210 K C . 17241 1 348 . 1 1 34 34 LYS CA C 13 57.256 0.05 . 1 . . . . 210 K CA . 17241 1 349 . 1 1 34 34 LYS CB C 13 29.284 0.05 . 1 . . . . 210 K CB . 17241 1 350 . 1 1 34 34 LYS CD C 13 29.390 0.05 . 1 . . . . 210 K CD . 17241 1 351 . 1 1 34 34 LYS CE C 13 42.525 0.05 . 1 . . . . 210 K CE . 17241 1 352 . 1 1 34 34 LYS CG C 13 25.097 0.05 . 1 . . . . 210 K CG . 17241 1 353 . 1 1 34 34 LYS N N 15 116.609 0.05 . 1 . . . . 210 K N . 17241 1 354 . 1 1 35 35 THR H H 1 7.630 0.02 . 1 . . . . 211 T H . 17241 1 355 . 1 1 35 35 THR HA H 1 4.681 0.02 . 1 . . . . 211 T HA . 17241 1 356 . 1 1 35 35 THR HB H 1 4.139 0.02 . 1 . . . . 211 T HB . 17241 1 357 . 1 1 35 35 THR HG21 H 1 1.084 0.02 . 1 . . . . 211 T HG21 . 17241 1 358 . 1 1 35 35 THR HG22 H 1 1.084 0.02 . 1 . . . . 211 T HG22 . 17241 1 359 . 1 1 35 35 THR HG23 H 1 1.084 0.02 . 1 . . . . 211 T HG23 . 17241 1 360 . 1 1 35 35 THR C C 13 173.794 0.05 . 1 . . . . 211 T C . 17241 1 361 . 1 1 35 35 THR CA C 13 60.713 0.05 . 1 . . . . 211 T CA . 17241 1 362 . 1 1 35 35 THR CB C 13 72.178 0.05 . 1 . . . . 211 T CB . 17241 1 363 . 1 1 35 35 THR CG2 C 13 21.488 0.05 . 1 . . . . 211 T CG2 . 17241 1 364 . 1 1 35 35 THR N N 15 110.570 0.05 . 1 . . . . 211 T N . 17241 1 365 . 1 1 36 36 THR H H 1 8.245 0.02 . 1 . . . . 212 T H . 17241 1 366 . 1 1 36 36 THR HA H 1 5.325 0.02 . 1 . . . . 212 T HA . 17241 1 367 . 1 1 36 36 THR HB H 1 4.088 0.02 . 1 . . . . 212 T HB . 17241 1 368 . 1 1 36 36 THR HG21 H 1 1.083 0.02 . 1 . . . . 212 T HG21 . 17241 1 369 . 1 1 36 36 THR HG22 H 1 1.083 0.02 . 1 . . . . 212 T HG22 . 17241 1 370 . 1 1 36 36 THR HG23 H 1 1.083 0.02 . 1 . . . . 212 T HG23 . 17241 1 371 . 1 1 36 36 THR C C 13 174.264 0.05 . 1 . . . . 212 T C . 17241 1 372 . 1 1 36 36 THR CA C 13 60.191 0.05 . 1 . . . . 212 T CA . 17241 1 373 . 1 1 36 36 THR CB C 13 72.176 0.05 . 1 . . . . 212 T CB . 17241 1 374 . 1 1 36 36 THR CG2 C 13 22.402 0.05 . 1 . . . . 212 T CG2 . 17241 1 375 . 1 1 36 36 THR N N 15 112.409 0.05 . 1 . . . . 212 T N . 17241 1 376 . 1 1 37 37 SER H H 1 9.322 0.02 . 1 . . . . 213 S H . 17241 1 377 . 1 1 37 37 SER HA H 1 4.798 0.02 . 1 . . . . 213 S HA . 17241 1 378 . 1 1 37 37 SER HB2 H 1 4.025 0.02 . 2 . . . . 213 S HB2 . 17241 1 379 . 1 1 37 37 SER HB3 H 1 4.021 0.02 . 2 . . . . 213 S HB3 . 17241 1 380 . 1 1 37 37 SER C C 13 174.424 0.05 . 1 . . . . 213 S C . 17241 1 381 . 1 1 37 37 SER CA C 13 57.299 0.05 . 1 . . . . 213 S CA . 17241 1 382 . 1 1 37 37 SER CB C 13 65.978 0.05 . 1 . . . . 213 S CB . 17241 1 383 . 1 1 37 37 SER N N 15 114.724 0.05 . 1 . . . . 213 S N . 17241 1 384 . 1 1 38 38 TRP H H 1 8.978 0.02 . 1 . . . . 214 W H . 17241 1 385 . 1 1 38 38 TRP HA H 1 4.945 0.02 . 1 . . . . 214 W HA . 17241 1 386 . 1 1 38 38 TRP HB2 H 1 3.076 0.02 . 2 . . . . 214 W HB2 . 17241 1 387 . 1 1 38 38 TRP HB3 H 1 3.604 0.02 . 2 . . . . 214 W HB3 . 17241 1 388 . 1 1 38 38 TRP HD1 H 1 7.305 0.02 . 1 . . . . 214 W HD1 . 17241 1 389 . 1 1 38 38 TRP HE1 H 1 10.211 0.02 . 1 . . . . 214 W HE1 . 17241 1 390 . 1 1 38 38 TRP HE3 H 1 7.926 0.02 . 1 . . . . 214 W HE3 . 17241 1 391 . 1 1 38 38 TRP HH2 H 1 6.933 0.02 . 1 . . . . 214 W HH2 . 17241 1 392 . 1 1 38 38 TRP HZ2 H 1 7.209 0.02 . 3 . . . . 214 W HZ2 . 17241 1 393 . 1 1 38 38 TRP HZ3 H 1 6.884 0.02 . 3 . . . . 214 W HZ3 . 17241 1 394 . 1 1 38 38 TRP C C 13 175.916 0.05 . 1 . . . . 214 W C . 17241 1 395 . 1 1 38 38 TRP CA C 13 58.488 0.05 . 1 . . . . 214 W CA . 17241 1 396 . 1 1 38 38 TRP CB C 13 30.174 0.05 . 1 . . . . 214 W CB . 17241 1 397 . 1 1 38 38 TRP CD1 C 13 126.16 0.05 . 1 . . . . 214 W CD1 . 17241 1 398 . 1 1 38 38 TRP CE3 C 13 120.38 0.05 . 1 . . . . 214 W CE3 . 17241 1 399 . 1 1 38 38 TRP CH2 C 13 123.75 0.05 . 1 . . . . 214 W CH2 . 17241 1 400 . 1 1 38 38 TRP CZ2 C 13 114.19 0.05 . 3 . . . . 214 W CZ2 . 17241 1 401 . 1 1 38 38 TRP CZ3 C 13 121.57 0.05 . 3 . . . . 214 W CZ3 . 17241 1 402 . 1 1 38 38 TRP N N 15 126.173 0.05 . 1 . . . . 214 W N . 17241 1 403 . 1 1 38 38 TRP NE1 N 15 129.422 0.05 . 1 . . . . 214 W NE1 . 17241 1 404 . 1 1 39 39 LEU H H 1 8.235 0.02 . 1 . . . . 215 L H . 17241 1 405 . 1 1 39 39 LEU HA H 1 4.426 0.02 . 1 . . . . 215 L HA . 17241 1 406 . 1 1 39 39 LEU HB2 H 1 1.374 0.02 . 2 . . . . 215 L HB2 . 17241 1 407 . 1 1 39 39 LEU HD11 H 1 0.792 0.02 . 2 . . . . 215 L HD11 . 17241 1 408 . 1 1 39 39 LEU HD12 H 1 0.792 0.02 . 2 . . . . 215 L HD12 . 17241 1 409 . 1 1 39 39 LEU HD13 H 1 0.792 0.02 . 2 . . . . 215 L HD13 . 17241 1 410 . 1 1 39 39 LEU HD21 H 1 0.850 0.02 . 2 . . . . 215 L HD21 . 17241 1 411 . 1 1 39 39 LEU HD22 H 1 0.850 0.02 . 2 . . . . 215 L HD22 . 17241 1 412 . 1 1 39 39 LEU HD23 H 1 0.850 0.02 . 2 . . . . 215 L HD23 . 17241 1 413 . 1 1 39 39 LEU HG H 1 1.498 0.02 . 1 . . . . 215 L HG . 17241 1 414 . 1 1 39 39 LEU C C 13 175.510 0.05 . 1 . . . . 215 L C . 17241 1 415 . 1 1 39 39 LEU CA C 13 53.950 0.05 . 1 . . . . 215 L CA . 17241 1 416 . 1 1 39 39 LEU CB C 13 43.128 0.05 . 1 . . . . 215 L CB . 17241 1 417 . 1 1 39 39 LEU CD1 C 13 23.908 0.05 . 2 . . . . 215 L CD1 . 17241 1 418 . 1 1 39 39 LEU CD2 C 13 24.772 0.05 . 2 . . . . 215 L CD2 . 17241 1 419 . 1 1 39 39 LEU CG C 13 26.913 0.05 . 1 . . . . 215 L CG . 17241 1 420 . 1 1 39 39 LEU N N 15 121.391 0.05 . 1 . . . . 215 L N . 17241 1 421 . 1 1 40 40 ASP H H 1 8.133 0.02 . 1 . . . . 216 D H . 17241 1 422 . 1 1 40 40 ASP HA H 1 3.140 0.02 . 1 . . . . 216 D HA . 17241 1 423 . 1 1 40 40 ASP HB2 H 1 2.412 0.02 . 2 . . . . 216 D HB2 . 17241 1 424 . 1 1 40 40 ASP HB3 H 1 2.538 0.02 . 2 . . . . 216 D HB3 . 17241 1 425 . 1 1 40 40 ASP C C 13 175.823 0.05 . 1 . . . . 216 D C . 17241 1 426 . 1 1 40 40 ASP CA C 13 51.301 0.05 . 1 . . . . 216 D CA . 17241 1 427 . 1 1 40 40 ASP CB C 13 41.444 0.05 . 1 . . . . 216 D CB . 17241 1 428 . 1 1 40 40 ASP N N 15 125.050 0.05 . 1 . . . . 216 D N . 17241 1 429 . 1 1 41 41 PRO HA H 1 3.769 0.02 . 1 . . . . 217 P HA . 17241 1 430 . 1 1 41 41 PRO HB2 H 1 2.05 0.02 . 2 . . . . 217 P HB2 . 17241 1 431 . 1 1 41 41 PRO HB3 H 1 2.05 0.02 . 2 . . . . 217 P HB3 . 17241 1 432 . 1 1 41 41 PRO HG2 H 1 2.529 0.02 . 2 . . . . 217 P HG2 . 17241 1 433 . 1 1 41 41 PRO HG3 H 1 2.590 0.02 . 2 . . . . 217 P HG3 . 17241 1 434 . 1 1 41 41 PRO C C 13 177.781 0.05 . 1 . . . . 217 P C . 17241 1 435 . 1 1 41 41 PRO CA C 13 63.190 0.05 . 1 . . . . 217 P CA . 17241 1 436 . 1 1 41 41 PRO CB C 13 30.872 0.05 . 1 . . . . 217 P CB . 17241 1 437 . 1 1 41 41 PRO CD C 13 49.808 0.05 . 1 . . . . 217 P CD . 17241 1 438 . 1 1 41 41 PRO CG C 13 26.403 0.05 . 1 . . . . 217 P CG . 17241 1 439 . 1 1 42 42 ARG H H 1 8.393 0.02 . 1 . . . . 218 R H . 17241 1 440 . 1 1 42 42 ARG HA H 1 3.839 0.02 . 1 . . . . 218 R HA . 17241 1 441 . 1 1 42 42 ARG HB2 H 1 1.506 0.02 . 2 . . . . 218 R HB2 . 17241 1 442 . 1 1 42 42 ARG HB3 H 1 1.756 0.02 . 2 . . . . 218 R HB3 . 17241 1 443 . 1 1 42 42 ARG HD2 H 1 2.827 0.02 . 2 . . . . 218 R HD2 . 17241 1 444 . 1 1 42 42 ARG HD3 H 1 2.912 0.02 . 2 . . . . 218 R HD3 . 17241 1 445 . 1 1 42 42 ARG HG2 H 1 1.221 0.02 . 2 . . . . 218 R HG2 . 17241 1 446 . 1 1 42 42 ARG C C 13 177.056 0.05 . 1 . . . . 218 R C . 17241 1 447 . 1 1 42 42 ARG CA C 13 57.496 0.05 . 1 . . . . 218 R CA . 17241 1 448 . 1 1 42 42 ARG CB C 13 30.361 0.05 . 1 . . . . 218 R CB . 17241 1 449 . 1 1 42 42 ARG CD C 13 43.143 0.05 . 1 . . . . 218 R CD . 17241 1 450 . 1 1 42 42 ARG CG C 13 27.372 0.05 . 1 . . . . 218 R CG . 17241 1 451 . 1 1 42 42 ARG N N 15 118.634 0.05 . 1 . . . . 218 R N . 17241 1 452 . 1 1 43 43 LEU H H 1 7.389 0.02 . 1 . . . . 219 L H . 17241 1 453 . 1 1 43 43 LEU HA H 1 4.162 0.02 . 1 . . . . 219 L HA . 17241 1 454 . 1 1 43 43 LEU HB2 H 1 1.487 0.02 . 2 . . . . 219 L HB2 . 17241 1 455 . 1 1 43 43 LEU HB3 H 1 1.646 0.02 . 2 . . . . 219 L HB3 . 17241 1 456 . 1 1 43 43 LEU HD11 H 1 0.736 0.02 . 2 . . . . 219 L HD11 . 17241 1 457 . 1 1 43 43 LEU HD12 H 1 0.736 0.02 . 2 . . . . 219 L HD12 . 17241 1 458 . 1 1 43 43 LEU HD13 H 1 0.736 0.02 . 2 . . . . 219 L HD13 . 17241 1 459 . 1 1 43 43 LEU HD21 H 1 0.880 0.02 . 2 . . . . 219 L HD21 . 17241 1 460 . 1 1 43 43 LEU HD22 H 1 0.880 0.02 . 2 . . . . 219 L HD22 . 17241 1 461 . 1 1 43 43 LEU HD23 H 1 0.880 0.02 . 2 . . . . 219 L HD23 . 17241 1 462 . 1 1 43 43 LEU HG H 1 1.397 0.02 . 1 . . . . 219 L HG . 17241 1 463 . 1 1 43 43 LEU C C 13 177.101 0.05 . 1 . . . . 219 L C . 17241 1 464 . 1 1 43 43 LEU CA C 13 55.045 0.05 . 1 . . . . 219 L CA . 17241 1 465 . 1 1 43 43 LEU CB C 13 42.017 0.05 . 1 . . . . 219 L CB . 17241 1 466 . 1 1 43 43 LEU CD1 C 13 22.798 0.05 . 2 . . . . 219 L CD1 . 17241 1 467 . 1 1 43 43 LEU CD2 C 13 25.513 0.05 . 2 . . . . 219 L CD2 . 17241 1 468 . 1 1 43 43 LEU CG C 13 26.933 0.05 . 1 . . . . 219 L CG . 17241 1 469 . 1 1 43 43 LEU N N 15 118.227 0.05 . 1 . . . . 219 L N . 17241 1 470 . 1 1 44 44 GLU H H 1 7.603 0.02 . 1 . . . . 220 E H . 17241 1 471 . 1 1 44 44 GLU HA H 1 4.228 0.02 . 1 . . . . 220 E HA . 17241 1 472 . 1 1 44 44 GLU HB2 H 1 1.835 0.02 . 2 . . . . 220 E HB2 . 17241 1 473 . 1 1 44 44 GLU HB3 H 1 1.974 0.02 . 2 . . . . 220 E HB3 . 17241 1 474 . 1 1 44 44 GLU HG2 H 1 2.122 0.02 . 2 . . . . 220 E HG2 . 17241 1 475 . 1 1 44 44 GLU HG3 H 1 2.188 0.02 . 2 . . . . 220 E HG3 . 17241 1 476 . 1 1 44 44 GLU C C 13 176.257 0.05 . 1 . . . . 220 E C . 17241 1 477 . 1 1 44 44 GLU CA C 13 56.564 0.05 . 1 . . . . 220 E CA . 17241 1 478 . 1 1 44 44 GLU CB C 13 30.628 0.05 . 1 . . . . 220 E CB . 17241 1 479 . 1 1 44 44 GLU CG C 13 35.971 0.05 . 1 . . . . 220 E CG . 17241 1 480 . 1 1 44 44 GLU N N 15 120.350 0.05 . 1 . . . . 220 E N . 17241 1 481 . 1 1 45 45 THR H H 1 8.010 0.02 . 1 . . . . 221 T H . 17241 1 482 . 1 1 45 45 THR HA H 1 4.281 0.02 . 1 . . . . 221 T HA . 17241 1 483 . 1 1 45 45 THR HB H 1 4.167 0.02 . 1 . . . . 221 T HB . 17241 1 484 . 1 1 45 45 THR HG21 H 1 1.120 0.02 . 1 . . . . 221 T HG21 . 17241 1 485 . 1 1 45 45 THR HG22 H 1 1.120 0.02 . 1 . . . . 221 T HG22 . 17241 1 486 . 1 1 45 45 THR HG23 H 1 1.120 0.02 . 1 . . . . 221 T HG23 . 17241 1 487 . 1 1 45 45 THR C C 13 173.653 0.05 . 1 . . . . 221 T C . 17241 1 488 . 1 1 45 45 THR CA C 13 61.748 0.05 . 1 . . . . 221 T CA . 17241 1 489 . 1 1 45 45 THR CB C 13 69.926 0.05 . 1 . . . . 221 T CB . 17241 1 490 . 1 1 45 45 THR CG2 C 13 21.588 0.05 . 1 . . . . 221 T CG2 . 17241 1 491 . 1 1 45 45 THR N N 15 116.071 0.05 . 1 . . . . 221 T N . 17241 1 492 . 1 1 46 46 ARG H H 1 7.916 0.02 . 1 . . . . 222 R H . 17241 1 493 . 1 1 46 46 ARG HA H 1 4.121 0.02 . 1 . . . . 222 R HA . 17241 1 494 . 1 1 46 46 ARG HB2 H 1 1.663 0.02 . 2 . . . . 222 R HB2 . 17241 1 495 . 1 1 46 46 ARG HB3 H 1 1.814 0.02 . 2 . . . . 222 R HB3 . 17241 1 496 . 1 1 46 46 ARG HD2 H 1 3.152 0.02 . 2 . . . . 222 R HD2 . 17241 1 497 . 1 1 46 46 ARG HG2 H 1 1.548 0.02 . 2 . . . . 222 R HG2 . 17241 1 498 . 1 1 46 46 ARG C C 13 180.888 0.05 . 1 . . . . 222 R C . 17241 1 499 . 1 1 46 46 ARG CA C 13 57.514 0.05 . 1 . . . . 222 R CA . 17241 1 500 . 1 1 46 46 ARG CB C 13 31.840 0.05 . 1 . . . . 222 R CB . 17241 1 501 . 1 1 46 46 ARG CD C 13 43.600 0.05 . 1 . . . . 222 R CD . 17241 1 502 . 1 1 46 46 ARG CG C 13 31.664 0.05 . 1 . . . . 222 R CG . 17241 1 503 . 1 1 46 46 ARG N N 15 129.099 0.05 . 1 . . . . 222 R N . 17241 1 stop_ save_