data_10028 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 10028 _Entry.Title ; Solution structure of the second WW domain from mouse salvador homolog 1 protein (mm45). ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-10-20 _Entry.Accession_date 2006-10-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version production.3.0.2.8 _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 Satoshi Ohnishi . . . 10028 2 Takanori Kigawa . . . 10028 3 Seizo Koshiba . . . 10028 4 Tadashi Tomizawa . . . 10028 5 Manami Sato . . . 10028 6 Naoya Tochio . . . 10028 7 Makoto Inoue . . . 10028 8 Takushi Harada . . . 10028 9 Satoru Watanabe . . . 10028 10 Shigeyuki Yokoyama . . . 10028 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 1 'Protein 3000 Project' 'Protein Research Group, RIKEN Genomic Sciences Center' 'RIKEN GSC' 10028 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 10028 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 184 10028 '15N chemical shifts' 39 10028 '1H chemical shifts' 269 10028 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 . . 2008-07-16 2006-10-20 update BMRB 'complete entry citation' 10028 1 . . 2007-10-19 2006-10-20 original author 'original release' 10028 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2DWV 'BMRB Entry Tracking System' 10028 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 10028 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17239860 _Citation.Full_citation . _Citation.Title ; Solution structure of an atypical WW domain in a novel beta-clam-like dimeric form ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Febs Lett.' _Citation.Journal_name_full 'FEBS Letters' _Citation.Journal_volume 581 _Citation.Journal_issue 3 _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 462 _Citation.Page_last 468 _Citation.Year 2007 _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 S. Ohnishi . . . 10028 1 2 P. Guntert . . . 10028 1 3 S. Koshiba . . . 10028 1 4 T. Tomizawa . . . 10028 1 5 R. Akasaka . . . 10028 1 6 N. Tochio . . . 10028 1 7 M. Sato . . . 10028 1 8 M. Inoue . . . 10028 1 9 T. Harada . . . 10028 1 10 S. Watanabe . . . 10028 1 11 A. Tanaka . . . 10028 1 12 M. Shirouzu . . . 10028 1 13 T. Kigawa . . . 10028 1 14 S. Yokoyama . . . 10028 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 10028 _Assembly.ID 1 _Assembly.Name 'the second WW domain of mouse salvador homolog 1 protein (mWW45)' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'WW domain 1' 1 $WW_domain . . yes native no no 1 . . 10028 1 2 'WW domain 2' 1 $WW_domain . . yes native no no 1 . . 10028 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2DWV . . . . . . 10028 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_WW_domain _Entity.Sf_category entity _Entity.Sf_framecode WW_domain _Entity.Entry_ID 10028 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'WW domain' _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 ; GSSGSSGPLEREGLPPGWER VESSEFGTYYVDHTNKRAQY RHPSGPSSG ; _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 49 _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 2015-11-26 loop_ _Entity_db_link.Ordinal _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 1 no PDB 2DWV . "Solution Structure Of The Second Ww Domain From Mouse Salvador Homolog 1 Protein (Mww45)" . . . . . 100.00 49 100.00 100.00 3.68e-25 . . . . 10028 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'WW domain' . 10028 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 . GLY . 10028 1 2 . SER . 10028 1 3 . SER . 10028 1 4 . GLY . 10028 1 5 . SER . 10028 1 6 . SER . 10028 1 7 . GLY . 10028 1 8 . PRO . 10028 1 9 . LEU . 10028 1 10 . GLU . 10028 1 11 . ARG . 10028 1 12 . GLU . 10028 1 13 . GLY . 10028 1 14 . LEU . 10028 1 15 . PRO . 10028 1 16 . PRO . 10028 1 17 . GLY . 10028 1 18 . TRP . 10028 1 19 . GLU . 10028 1 20 . ARG . 10028 1 21 . VAL . 10028 1 22 . GLU . 10028 1 23 . SER . 10028 1 24 . SER . 10028 1 25 . GLU . 10028 1 26 . PHE . 10028 1 27 . GLY . 10028 1 28 . THR . 10028 1 29 . TYR . 10028 1 30 . TYR . 10028 1 31 . VAL . 10028 1 32 . ASP . 10028 1 33 . HIS . 10028 1 34 . THR . 10028 1 35 . ASN . 10028 1 36 . LYS . 10028 1 37 . ARG . 10028 1 38 . ALA . 10028 1 39 . GLN . 10028 1 40 . TYR . 10028 1 41 . ARG . 10028 1 42 . HIS . 10028 1 43 . PRO . 10028 1 44 . SER . 10028 1 45 . GLY . 10028 1 46 . PRO . 10028 1 47 . SER . 10028 1 48 . SER . 10028 1 49 . GLY . 10028 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 10028 1 . SER 2 2 10028 1 . SER 3 3 10028 1 . GLY 4 4 10028 1 . SER 5 5 10028 1 . SER 6 6 10028 1 . GLY 7 7 10028 1 . PRO 8 8 10028 1 . LEU 9 9 10028 1 . GLU 10 10 10028 1 . ARG 11 11 10028 1 . GLU 12 12 10028 1 . GLY 13 13 10028 1 . LEU 14 14 10028 1 . PRO 15 15 10028 1 . PRO 16 16 10028 1 . GLY 17 17 10028 1 . TRP 18 18 10028 1 . GLU 19 19 10028 1 . ARG 20 20 10028 1 . VAL 21 21 10028 1 . GLU 22 22 10028 1 . SER 23 23 10028 1 . SER 24 24 10028 1 . GLU 25 25 10028 1 . PHE 26 26 10028 1 . GLY 27 27 10028 1 . THR 28 28 10028 1 . TYR 29 29 10028 1 . TYR 30 30 10028 1 . VAL 31 31 10028 1 . ASP 32 32 10028 1 . HIS 33 33 10028 1 . THR 34 34 10028 1 . ASN 35 35 10028 1 . LYS 36 36 10028 1 . ARG 37 37 10028 1 . ALA 38 38 10028 1 . GLN 39 39 10028 1 . TYR 40 40 10028 1 . ARG 41 41 10028 1 . HIS 42 42 10028 1 . PRO 43 43 10028 1 . SER 44 44 10028 1 . GLY 45 45 10028 1 . PRO 46 46 10028 1 . SER 47 47 10028 1 . SER 48 48 10028 1 . GLY 49 49 10028 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 10028 _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 $WW_domain . 10090 organism . 'Mus musculus' mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 10028 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 10028 _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 $WW_domain . 'cell free synthesis' . . . . . . . . . . . . . . . . . . . plasmid . . P051121-01 . . . . . . 10028 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 10028 _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 'WW domain' '[U-13C; U-15N]' . . 1 $WW_domain . protein 1 . . mM . . . . 10028 1 2 'd-Tris HCl' . . . . . . buffer 20 . . mM . . . . 10028 1 3 NaCl . . . . . . salt 100 . . mM . . . . 10028 1 4 d-DTT . . . . . . 'reducing agent' 1 . . mM . . . . 10028 1 5 NaN3 . . . . . . salt 0.02 . . % . . . . 10028 1 6 D2O . . . . . . solvent 10 . . % . . . . 10028 1 7 H2O . . . . . . solvent 90 . . % . . . . 10028 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 10028 _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' 0.12 0.001 M 10028 1 pH 7.0 0.05 pH 10028 1 pressure 1 0.03 atm 10028 1 temperature 298 0.1 K 10028 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 10028 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 10028 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 10028 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 10028 _Software.ID 2 _Software.Name NMRPipe _Software.Version 20030801 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, F.' . . 10028 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 10028 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 10028 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, B.A.' . . 10028 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 10028 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 10028 _Software.ID 4 _Software.Name Kujira _Software.Version 0.935 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kobayashi, N.' . . 10028 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 10028 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 10028 _Software.ID 5 _Software.Name CYANA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 10028 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 10028 5 'structure solution' 10028 5 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 10028 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 10028 _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 Bruker AVANCE . 800 . . . 10028 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 10028 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 10028 1 2 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 10028 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference_1 _Chem_shift_reference.Entry_ID 10028 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift reference of 1H was based on the proton of water (4.784 ppm at 298 K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios ; 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 0.0 . indirect 0.251449530 . . . . . . . . . 10028 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 10028 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 10028 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 10028 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 13C-separated NOESY' 1 $sample_1 isotropic 10028 1 2 '3D 15N-separated NOESY' 1 $sample_1 isotropic 10028 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 6 6 SER HA H 1 4.571 0.030 . 1 . . . . 6 SER HA . 10028 1 2 . 1 1 6 6 SER CA C 13 58.360 0.300 . 1 . . . . 6 SER CA . 10028 1 3 . 1 1 6 6 SER CB C 13 63.964 0.300 . 1 . . . . 6 SER CB . 10028 1 4 . 1 1 7 7 GLY H H 1 8.411 0.030 . 1 . . . . 7 GLY H . 10028 1 5 . 1 1 7 7 GLY HA2 H 1 4.085 0.030 . 2 . . . . 7 GLY HA2 . 10028 1 6 . 1 1 7 7 GLY HA3 H 1 4.209 0.030 . 2 . . . . 7 GLY HA3 . 10028 1 7 . 1 1 7 7 GLY CA C 13 44.793 0.300 . 1 . . . . 7 GLY CA . 10028 1 8 . 1 1 7 7 GLY N N 15 111.496 0.300 . 1 . . . . 7 GLY N . 10028 1 9 . 1 1 8 8 PRO HA H 1 4.378 0.030 . 1 . . . . 8 PRO HA . 10028 1 10 . 1 1 8 8 PRO HB2 H 1 1.919 0.030 . 2 . . . . 8 PRO HB2 . 10028 1 11 . 1 1 8 8 PRO HB3 H 1 2.280 0.030 . 2 . . . . 8 PRO HB3 . 10028 1 12 . 1 1 8 8 PRO HG2 H 1 1.994 0.030 . 1 . . . . 8 PRO HG2 . 10028 1 13 . 1 1 8 8 PRO HG3 H 1 1.994 0.030 . 1 . . . . 8 PRO HG3 . 10028 1 14 . 1 1 8 8 PRO HD2 H 1 3.625 0.030 . 1 . . . . 8 PRO HD2 . 10028 1 15 . 1 1 8 8 PRO HD3 H 1 3.625 0.030 . 1 . . . . 8 PRO HD3 . 10028 1 16 . 1 1 8 8 PRO C C 13 177.587 0.300 . 1 . . . . 8 PRO C . 10028 1 17 . 1 1 8 8 PRO CA C 13 63.651 0.300 . 1 . . . . 8 PRO CA . 10028 1 18 . 1 1 8 8 PRO CB C 13 32.172 0.300 . 1 . . . . 8 PRO CB . 10028 1 19 . 1 1 8 8 PRO CG C 13 27.232 0.300 . 1 . . . . 8 PRO CG . 10028 1 20 . 1 1 8 8 PRO CD C 13 49.797 0.300 . 1 . . . . 8 PRO CD . 10028 1 21 . 1 1 9 9 LEU H H 1 8.433 0.030 . 1 . . . . 9 LEU H . 10028 1 22 . 1 1 9 9 LEU HA H 1 4.296 0.030 . 1 . . . . 9 LEU HA . 10028 1 23 . 1 1 9 9 LEU HB2 H 1 1.650 0.030 . 2 . . . . 9 LEU HB2 . 10028 1 24 . 1 1 9 9 LEU HB3 H 1 1.541 0.030 . 2 . . . . 9 LEU HB3 . 10028 1 25 . 1 1 9 9 LEU HG H 1 1.607 0.030 . 1 . . . . 9 LEU HG . 10028 1 26 . 1 1 9 9 LEU HD11 H 1 0.891 0.030 . 1 . . . . 9 LEU HD1 . 10028 1 27 . 1 1 9 9 LEU HD12 H 1 0.891 0.030 . 1 . . . . 9 LEU HD1 . 10028 1 28 . 1 1 9 9 LEU HD13 H 1 0.891 0.030 . 1 . . . . 9 LEU HD1 . 10028 1 29 . 1 1 9 9 LEU HD21 H 1 0.837 0.030 . 1 . . . . 9 LEU HD2 . 10028 1 30 . 1 1 9 9 LEU HD22 H 1 0.837 0.030 . 1 . . . . 9 LEU HD2 . 10028 1 31 . 1 1 9 9 LEU HD23 H 1 0.837 0.030 . 1 . . . . 9 LEU HD2 . 10028 1 32 . 1 1 9 9 LEU C C 13 177.854 0.300 . 1 . . . . 9 LEU C . 10028 1 33 . 1 1 9 9 LEU CA C 13 55.513 0.300 . 1 . . . . 9 LEU CA . 10028 1 34 . 1 1 9 9 LEU CB C 13 41.994 0.300 . 1 . . . . 9 LEU CB . 10028 1 35 . 1 1 9 9 LEU CG C 13 27.135 0.300 . 1 . . . . 9 LEU CG . 10028 1 36 . 1 1 9 9 LEU CD1 C 13 24.877 0.300 . 2 . . . . 9 LEU CD1 . 10028 1 37 . 1 1 9 9 LEU CD2 C 13 23.454 0.300 . 2 . . . . 9 LEU CD2 . 10028 1 38 . 1 1 9 9 LEU N N 15 121.349 0.300 . 1 . . . . 9 LEU N . 10028 1 39 . 1 1 10 10 GLU H H 1 8.315 0.030 . 1 . . . . 10 GLU H . 10028 1 40 . 1 1 10 10 GLU HA H 1 4.232 0.030 . 1 . . . . 10 GLU HA . 10028 1 41 . 1 1 10 10 GLU HB2 H 1 1.995 0.030 . 2 . . . . 10 GLU HB2 . 10028 1 42 . 1 1 10 10 GLU HB3 H 1 2.056 0.030 . 2 . . . . 10 GLU HB3 . 10028 1 43 . 1 1 10 10 GLU HG2 H 1 2.238 0.030 . 1 . . . . 10 GLU HG2 . 10028 1 44 . 1 1 10 10 GLU HG3 H 1 2.238 0.030 . 1 . . . . 10 GLU HG3 . 10028 1 45 . 1 1 10 10 GLU C C 13 176.689 0.300 . 1 . . . . 10 GLU C . 10028 1 46 . 1 1 10 10 GLU CA C 13 57.162 0.300 . 1 . . . . 10 GLU CA . 10028 1 47 . 1 1 10 10 GLU CB C 13 29.927 0.300 . 1 . . . . 10 GLU CB . 10028 1 48 . 1 1 10 10 GLU CG C 13 36.427 0.300 . 1 . . . . 10 GLU CG . 10028 1 49 . 1 1 10 10 GLU N N 15 120.898 0.300 . 1 . . . . 10 GLU N . 10028 1 50 . 1 1 11 11 ARG H H 1 8.259 0.030 . 1 . . . . 11 ARG H . 10028 1 51 . 1 1 11 11 ARG HA H 1 4.342 0.030 . 1 . . . . 11 ARG HA . 10028 1 52 . 1 1 11 11 ARG HB2 H 1 1.797 0.030 . 2 . . . . 11 ARG HB2 . 10028 1 53 . 1 1 11 11 ARG HB3 H 1 1.901 0.030 . 2 . . . . 11 ARG HB3 . 10028 1 54 . 1 1 11 11 ARG HG2 H 1 1.627 0.030 . 1 . . . . 11 ARG HG2 . 10028 1 55 . 1 1 11 11 ARG HG3 H 1 1.627 0.030 . 1 . . . . 11 ARG HG3 . 10028 1 56 . 1 1 11 11 ARG HD2 H 1 3.199 0.030 . 2 . . . . 11 ARG HD2 . 10028 1 57 . 1 1 11 11 ARG HD3 H 1 3.194 0.030 . 2 . . . . 11 ARG HD3 . 10028 1 58 . 1 1 11 11 ARG HE H 1 6.898 0.030 . 1 . . . . 11 ARG HE . 10028 1 59 . 1 1 11 11 ARG C C 13 176.373 0.300 . 1 . . . . 11 ARG C . 10028 1 60 . 1 1 11 11 ARG CA C 13 56.316 0.300 . 1 . . . . 11 ARG CA . 10028 1 61 . 1 1 11 11 ARG CB C 13 30.544 0.300 . 1 . . . . 11 ARG CB . 10028 1 62 . 1 1 11 11 ARG CG C 13 27.289 0.300 . 1 . . . . 11 ARG CG . 10028 1 63 . 1 1 11 11 ARG CD C 13 43.278 0.300 . 1 . . . . 11 ARG CD . 10028 1 64 . 1 1 11 11 ARG N N 15 120.392 0.300 . 1 . . . . 11 ARG N . 10028 1 65 . 1 1 12 12 GLU H H 1 8.298 0.030 . 1 . . . . 12 GLU H . 10028 1 66 . 1 1 12 12 GLU HA H 1 4.222 0.030 . 1 . . . . 12 GLU HA . 10028 1 67 . 1 1 12 12 GLU HB2 H 1 2.015 0.030 . 1 . . . . 12 GLU HB2 . 10028 1 68 . 1 1 12 12 GLU HB3 H 1 2.015 0.030 . 1 . . . . 12 GLU HB3 . 10028 1 69 . 1 1 12 12 GLU HG2 H 1 2.251 0.030 . 2 . . . . 12 GLU HG2 . 10028 1 70 . 1 1 12 12 GLU C C 13 177.101 0.300 . 1 . . . . 12 GLU C . 10028 1 71 . 1 1 12 12 GLU CA C 13 56.758 0.300 . 1 . . . . 12 GLU CA . 10028 1 72 . 1 1 12 12 GLU CB C 13 30.009 0.300 . 1 . . . . 12 GLU CB . 10028 1 73 . 1 1 12 12 GLU CG C 13 36.443 0.300 . 1 . . . . 12 GLU CG . 10028 1 74 . 1 1 12 12 GLU N N 15 120.761 0.300 . 1 . . . . 12 GLU N . 10028 1 75 . 1 1 13 13 GLY H H 1 8.490 0.030 . 1 . . . . 13 GLY H . 10028 1 76 . 1 1 13 13 GLY HA2 H 1 3.959 0.030 . 1 . . . . 13 GLY HA2 . 10028 1 77 . 1 1 13 13 GLY HA3 H 1 3.959 0.030 . 1 . . . . 13 GLY HA3 . 10028 1 78 . 1 1 13 13 GLY C C 13 173.823 0.300 . 1 . . . . 13 GLY C . 10028 1 79 . 1 1 13 13 GLY CA C 13 45.439 0.300 . 1 . . . . 13 GLY CA . 10028 1 80 . 1 1 13 13 GLY N N 15 109.950 0.300 . 1 . . . . 13 GLY N . 10028 1 81 . 1 1 14 14 LEU H H 1 8.165 0.030 . 1 . . . . 14 LEU H . 10028 1 82 . 1 1 14 14 LEU HA H 1 4.557 0.030 . 1 . . . . 14 LEU HA . 10028 1 83 . 1 1 14 14 LEU HB2 H 1 1.353 0.030 . 2 . . . . 14 LEU HB2 . 10028 1 84 . 1 1 14 14 LEU HB3 H 1 1.764 0.030 . 2 . . . . 14 LEU HB3 . 10028 1 85 . 1 1 14 14 LEU HG H 1 1.727 0.030 . 1 . . . . 14 LEU HG . 10028 1 86 . 1 1 14 14 LEU HD11 H 1 1.004 0.030 . 1 . . . . 14 LEU HD1 . 10028 1 87 . 1 1 14 14 LEU HD12 H 1 1.004 0.030 . 1 . . . . 14 LEU HD1 . 10028 1 88 . 1 1 14 14 LEU HD13 H 1 1.004 0.030 . 1 . . . . 14 LEU HD1 . 10028 1 89 . 1 1 14 14 LEU HD21 H 1 0.485 0.030 . 1 . . . . 14 LEU HD2 . 10028 1 90 . 1 1 14 14 LEU HD22 H 1 0.485 0.030 . 1 . . . . 14 LEU HD2 . 10028 1 91 . 1 1 14 14 LEU HD23 H 1 0.485 0.030 . 1 . . . . 14 LEU HD2 . 10028 1 92 . 1 1 14 14 LEU C C 13 174.212 0.300 . 1 . . . . 14 LEU C . 10028 1 93 . 1 1 14 14 LEU CA C 13 52.155 0.300 . 1 . . . . 14 LEU CA . 10028 1 94 . 1 1 14 14 LEU CB C 13 42.352 0.300 . 1 . . . . 14 LEU CB . 10028 1 95 . 1 1 14 14 LEU CG C 13 26.832 0.300 . 1 . . . . 14 LEU CG . 10028 1 96 . 1 1 14 14 LEU CD1 C 13 26.633 0.300 . 2 . . . . 14 LEU CD1 . 10028 1 97 . 1 1 14 14 LEU CD2 C 13 23.819 0.300 . 2 . . . . 14 LEU CD2 . 10028 1 98 . 1 1 14 14 LEU N N 15 121.617 0.300 . 1 . . . . 14 LEU N . 10028 1 99 . 1 1 15 15 PRO HA H 1 4.783 0.030 . 1 . . . . 15 PRO HA . 10028 1 100 . 1 1 15 15 PRO HB2 H 1 2.479 0.030 . 2 . . . . 15 PRO HB2 . 10028 1 101 . 1 1 15 15 PRO HB3 H 1 1.897 0.030 . 2 . . . . 15 PRO HB3 . 10028 1 102 . 1 1 15 15 PRO HG2 H 1 1.650 0.030 . 2 . . . . 15 PRO HG2 . 10028 1 103 . 1 1 15 15 PRO HG3 H 1 1.315 0.030 . 2 . . . . 15 PRO HG3 . 10028 1 104 . 1 1 15 15 PRO HD2 H 1 3.457 0.030 . 2 . . . . 15 PRO HD2 . 10028 1 105 . 1 1 15 15 PRO HD3 H 1 2.591 0.030 . 2 . . . . 15 PRO HD3 . 10028 1 106 . 1 1 15 15 PRO CA C 13 61.285 0.300 . 1 . . . . 15 PRO CA . 10028 1 107 . 1 1 15 15 PRO CB C 13 29.605 0.300 . 1 . . . . 15 PRO CB . 10028 1 108 . 1 1 15 15 PRO CG C 13 26.920 0.300 . 1 . . . . 15 PRO CG . 10028 1 109 . 1 1 15 15 PRO CD C 13 50.106 0.300 . 1 . . . . 15 PRO CD . 10028 1 110 . 1 1 16 16 PRO HA H 1 4.481 0.030 . 1 . . . . 16 PRO HA . 10028 1 111 . 1 1 16 16 PRO HB2 H 1 1.928 0.030 . 2 . . . . 16 PRO HB2 . 10028 1 112 . 1 1 16 16 PRO HB3 H 1 2.394 0.030 . 2 . . . . 16 PRO HB3 . 10028 1 113 . 1 1 16 16 PRO HG2 H 1 2.066 0.030 . 2 . . . . 16 PRO HG2 . 10028 1 114 . 1 1 16 16 PRO HG3 H 1 2.166 0.030 . 2 . . . . 16 PRO HG3 . 10028 1 115 . 1 1 16 16 PRO HD2 H 1 3.881 0.030 . 2 . . . . 16 PRO HD2 . 10028 1 116 . 1 1 16 16 PRO HD3 H 1 3.635 0.030 . 2 . . . . 16 PRO HD3 . 10028 1 117 . 1 1 16 16 PRO C C 13 178.243 0.300 . 1 . . . . 16 PRO C . 10028 1 118 . 1 1 16 16 PRO CA C 13 63.964 0.300 . 1 . . . . 16 PRO CA . 10028 1 119 . 1 1 16 16 PRO CB C 13 31.850 0.300 . 1 . . . . 16 PRO CB . 10028 1 120 . 1 1 16 16 PRO CG C 13 27.885 0.300 . 1 . . . . 16 PRO CG . 10028 1 121 . 1 1 16 16 PRO CD C 13 50.353 0.300 . 1 . . . . 16 PRO CD . 10028 1 122 . 1 1 17 17 GLY H H 1 9.121 0.030 . 1 . . . . 17 GLY H . 10028 1 123 . 1 1 17 17 GLY HA2 H 1 3.773 0.030 . 2 . . . . 17 GLY HA2 . 10028 1 124 . 1 1 17 17 GLY HA3 H 1 4.270 0.030 . 2 . . . . 17 GLY HA3 . 10028 1 125 . 1 1 17 17 GLY C C 13 172.439 0.300 . 1 . . . . 17 GLY C . 10028 1 126 . 1 1 17 17 GLY CA C 13 45.690 0.300 . 1 . . . . 17 GLY CA . 10028 1 127 . 1 1 17 17 GLY N N 15 112.550 0.300 . 1 . . . . 17 GLY N . 10028 1 128 . 1 1 18 18 TRP H H 1 7.693 0.030 . 1 . . . . 18 TRP H . 10028 1 129 . 1 1 18 18 TRP HA H 1 5.899 0.030 . 1 . . . . 18 TRP HA . 10028 1 130 . 1 1 18 18 TRP HB2 H 1 3.257 0.030 . 2 . . . . 18 TRP HB2 . 10028 1 131 . 1 1 18 18 TRP HB3 H 1 2.933 0.030 . 2 . . . . 18 TRP HB3 . 10028 1 132 . 1 1 18 18 TRP HD1 H 1 7.089 0.030 . 1 . . . . 18 TRP HD1 . 10028 1 133 . 1 1 18 18 TRP HE1 H 1 10.104 0.030 . 1 . . . . 18 TRP HE1 . 10028 1 134 . 1 1 18 18 TRP HE3 H 1 7.201 0.030 . 1 . . . . 18 TRP HE3 . 10028 1 135 . 1 1 18 18 TRP HZ2 H 1 7.393 0.030 . 1 . . . . 18 TRP HZ2 . 10028 1 136 . 1 1 18 18 TRP HZ3 H 1 6.614 0.030 . 1 . . . . 18 TRP HZ3 . 10028 1 137 . 1 1 18 18 TRP HH2 H 1 6.960 0.030 . 1 . . . . 18 TRP HH2 . 10028 1 138 . 1 1 18 18 TRP C C 13 176.907 0.300 . 1 . . . . 18 TRP C . 10028 1 139 . 1 1 18 18 TRP CA C 13 56.099 0.300 . 1 . . . . 18 TRP CA . 10028 1 140 . 1 1 18 18 TRP CB C 13 32.376 0.300 . 1 . . . . 18 TRP CB . 10028 1 141 . 1 1 18 18 TRP CD1 C 13 127.428 0.300 . 1 . . . . 18 TRP CD1 . 10028 1 142 . 1 1 18 18 TRP CE3 C 13 119.333 0.300 . 1 . . . . 18 TRP CE3 . 10028 1 143 . 1 1 18 18 TRP CZ2 C 13 115.480 0.300 . 1 . . . . 18 TRP CZ2 . 10028 1 144 . 1 1 18 18 TRP CZ3 C 13 120.747 0.300 . 1 . . . . 18 TRP CZ3 . 10028 1 145 . 1 1 18 18 TRP CH2 C 13 123.741 0.300 . 1 . . . . 18 TRP CH2 . 10028 1 146 . 1 1 18 18 TRP N N 15 117.953 0.300 . 1 . . . . 18 TRP N . 10028 1 147 . 1 1 18 18 TRP NE1 N 15 130.061 0.300 . 1 . . . . 18 TRP NE1 . 10028 1 148 . 1 1 19 19 GLU H H 1 9.286 0.030 . 1 . . . . 19 GLU H . 10028 1 149 . 1 1 19 19 GLU HA H 1 4.807 0.030 . 1 . . . . 19 GLU HA . 10028 1 150 . 1 1 19 19 GLU HB2 H 1 2.037 0.030 . 1 . . . . 19 GLU HB2 . 10028 1 151 . 1 1 19 19 GLU HB3 H 1 2.037 0.030 . 1 . . . . 19 GLU HB3 . 10028 1 152 . 1 1 19 19 GLU HG2 H 1 2.211 0.030 . 2 . . . . 19 GLU HG2 . 10028 1 153 . 1 1 19 19 GLU HG3 H 1 2.299 0.030 . 2 . . . . 19 GLU HG3 . 10028 1 154 . 1 1 19 19 GLU C C 13 173.459 0.300 . 1 . . . . 19 GLU C . 10028 1 155 . 1 1 19 19 GLU CA C 13 55.223 0.300 . 1 . . . . 19 GLU CA . 10028 1 156 . 1 1 19 19 GLU CB C 13 34.784 0.300 . 1 . . . . 19 GLU CB . 10028 1 157 . 1 1 19 19 GLU CG C 13 36.428 0.300 . 1 . . . . 19 GLU CG . 10028 1 158 . 1 1 19 19 GLU N N 15 118.265 0.300 . 1 . . . . 19 GLU N . 10028 1 159 . 1 1 20 20 ARG H H 1 8.858 0.030 . 1 . . . . 20 ARG H . 10028 1 160 . 1 1 20 20 ARG HA H 1 4.471 0.030 . 1 . . . . 20 ARG HA . 10028 1 161 . 1 1 20 20 ARG HB2 H 1 1.608 0.030 . 2 . . . . 20 ARG HB2 . 10028 1 162 . 1 1 20 20 ARG HB3 H 1 1.870 0.030 . 2 . . . . 20 ARG HB3 . 10028 1 163 . 1 1 20 20 ARG HG2 H 1 0.978 0.030 . 2 . . . . 20 ARG HG2 . 10028 1 164 . 1 1 20 20 ARG HG3 H 1 1.100 0.030 . 2 . . . . 20 ARG HG3 . 10028 1 165 . 1 1 20 20 ARG HD2 H 1 3.173 0.030 . 2 . . . . 20 ARG HD2 . 10028 1 166 . 1 1 20 20 ARG HD3 H 1 3.270 0.030 . 2 . . . . 20 ARG HD3 . 10028 1 167 . 1 1 20 20 ARG C C 13 174.163 0.300 . 1 . . . . 20 ARG C . 10028 1 168 . 1 1 20 20 ARG CA C 13 55.082 0.300 . 1 . . . . 20 ARG CA . 10028 1 169 . 1 1 20 20 ARG CB C 13 32.172 0.300 . 1 . . . . 20 ARG CB . 10028 1 170 . 1 1 20 20 ARG CG C 13 27.590 0.300 . 1 . . . . 20 ARG CG . 10028 1 171 . 1 1 20 20 ARG CD C 13 43.525 0.300 . 1 . . . . 20 ARG CD . 10028 1 172 . 1 1 20 20 ARG N N 15 126.245 0.300 . 1 . . . . 20 ARG N . 10028 1 173 . 1 1 21 21 VAL H H 1 8.964 0.030 . 1 . . . . 21 VAL H . 10028 1 174 . 1 1 21 21 VAL HA H 1 3.893 0.030 . 1 . . . . 21 VAL HA . 10028 1 175 . 1 1 21 21 VAL HB H 1 0.124 0.030 . 1 . . . . 21 VAL HB . 10028 1 176 . 1 1 21 21 VAL HG11 H 1 0.522 0.030 . 1 . . . . 21 VAL HG1 . 10028 1 177 . 1 1 21 21 VAL HG12 H 1 0.522 0.030 . 1 . . . . 21 VAL HG1 . 10028 1 178 . 1 1 21 21 VAL HG13 H 1 0.522 0.030 . 1 . . . . 21 VAL HG1 . 10028 1 179 . 1 1 21 21 VAL HG21 H 1 0.512 0.030 . 1 . . . . 21 VAL HG2 . 10028 1 180 . 1 1 21 21 VAL HG22 H 1 0.512 0.030 . 1 . . . . 21 VAL HG2 . 10028 1 181 . 1 1 21 21 VAL HG23 H 1 0.512 0.030 . 1 . . . . 21 VAL HG2 . 10028 1 182 . 1 1 21 21 VAL C C 13 173.726 0.300 . 1 . . . . 21 VAL C . 10028 1 183 . 1 1 21 21 VAL CA C 13 61.394 0.300 . 1 . . . . 21 VAL CA . 10028 1 184 . 1 1 21 21 VAL CB C 13 33.606 0.300 . 1 . . . . 21 VAL CB . 10028 1 185 . 1 1 21 21 VAL CG1 C 13 21.852 0.300 . 2 . . . . 21 VAL CG1 . 10028 1 186 . 1 1 21 21 VAL CG2 C 13 21.834 0.300 . 2 . . . . 21 VAL CG2 . 10028 1 187 . 1 1 21 21 VAL N N 15 130.296 0.300 . 1 . . . . 21 VAL N . 10028 1 188 . 1 1 22 22 GLU H H 1 8.098 0.030 . 1 . . . . 22 GLU H . 10028 1 189 . 1 1 22 22 GLU HA H 1 4.602 0.030 . 1 . . . . 22 GLU HA . 10028 1 190 . 1 1 22 22 GLU HB2 H 1 1.853 0.030 . 2 . . . . 22 GLU HB2 . 10028 1 191 . 1 1 22 22 GLU HB3 H 1 1.780 0.030 . 2 . . . . 22 GLU HB3 . 10028 1 192 . 1 1 22 22 GLU HG2 H 1 2.129 0.030 . 1 . . . . 22 GLU HG2 . 10028 1 193 . 1 1 22 22 GLU HG3 H 1 2.129 0.030 . 1 . . . . 22 GLU HG3 . 10028 1 194 . 1 1 22 22 GLU C C 13 175.572 0.300 . 1 . . . . 22 GLU C . 10028 1 195 . 1 1 22 22 GLU CA C 13 54.280 0.300 . 1 . . . . 22 GLU CA . 10028 1 196 . 1 1 22 22 GLU CB C 13 29.844 0.300 . 1 . . . . 22 GLU CB . 10028 1 197 . 1 1 22 22 GLU CG C 13 35.366 0.300 . 1 . . . . 22 GLU CG . 10028 1 198 . 1 1 22 22 GLU N N 15 123.724 0.300 . 1 . . . . 22 GLU N . 10028 1 199 . 1 1 23 23 SER H H 1 8.024 0.030 . 1 . . . . 23 SER H . 10028 1 200 . 1 1 23 23 SER HA H 1 5.027 0.030 . 1 . . . . 23 SER HA . 10028 1 201 . 1 1 23 23 SER HB2 H 1 4.417 0.030 . 2 . . . . 23 SER HB2 . 10028 1 202 . 1 1 23 23 SER HB3 H 1 4.599 0.030 . 2 . . . . 23 SER HB3 . 10028 1 203 . 1 1 23 23 SER C C 13 177.514 0.300 . 1 . . . . 23 SER C . 10028 1 204 . 1 1 23 23 SER CA C 13 55.868 0.300 . 1 . . . . 23 SER CA . 10028 1 205 . 1 1 23 23 SER CB C 13 62.690 0.300 . 1 . . . . 23 SER CB . 10028 1 206 . 1 1 23 23 SER N N 15 118.853 0.300 . 1 . . . . 23 SER N . 10028 1 207 . 1 1 24 24 SER H H 1 8.367 0.030 . 1 . . . . 24 SER H . 10028 1 208 . 1 1 24 24 SER HA H 1 4.261 0.030 . 1 . . . . 24 SER HA . 10028 1 209 . 1 1 24 24 SER HB2 H 1 3.920 0.030 . 2 . . . . 24 SER HB2 . 10028 1 210 . 1 1 24 24 SER HB3 H 1 3.984 0.030 . 2 . . . . 24 SER HB3 . 10028 1 211 . 1 1 24 24 SER C C 13 174.236 0.300 . 1 . . . . 24 SER C . 10028 1 212 . 1 1 24 24 SER CA C 13 60.935 0.300 . 1 . . . . 24 SER CA . 10028 1 213 . 1 1 24 24 SER CB C 13 62.706 0.300 . 1 . . . . 24 SER CB . 10028 1 214 . 1 1 25 25 GLU H H 1 8.067 0.030 . 1 . . . . 25 GLU H . 10028 1 215 . 1 1 25 25 GLU HA H 1 4.120 0.030 . 1 . . . . 25 GLU HA . 10028 1 216 . 1 1 25 25 GLU HB2 H 1 1.327 0.030 . 2 . . . . 25 GLU HB2 . 10028 1 217 . 1 1 25 25 GLU HB3 H 1 1.675 0.030 . 2 . . . . 25 GLU HB3 . 10028 1 218 . 1 1 25 25 GLU HG2 H 1 1.691 0.030 . 2 . . . . 25 GLU HG2 . 10028 1 219 . 1 1 25 25 GLU HG3 H 1 1.133 0.030 . 2 . . . . 25 GLU HG3 . 10028 1 220 . 1 1 25 25 GLU C C 13 177.320 0.300 . 1 . . . . 25 GLU C . 10028 1 221 . 1 1 25 25 GLU CA C 13 57.585 0.300 . 1 . . . . 25 GLU CA . 10028 1 222 . 1 1 25 25 GLU CB C 13 31.905 0.300 . 1 . . . . 25 GLU CB . 10028 1 223 . 1 1 25 25 GLU CG C 13 35.535 0.300 . 1 . . . . 25 GLU CG . 10028 1 224 . 1 1 25 25 GLU N N 15 121.587 0.300 . 1 . . . . 25 GLU N . 10028 1 225 . 1 1 26 26 PHE H H 1 8.513 0.030 . 1 . . . . 26 PHE H . 10028 1 226 . 1 1 26 26 PHE HA H 1 4.294 0.030 . 1 . . . . 26 PHE HA . 10028 1 227 . 1 1 26 26 PHE HB2 H 1 2.293 0.030 . 2 . . . . 26 PHE HB2 . 10028 1 228 . 1 1 26 26 PHE HB3 H 1 2.742 0.030 . 2 . . . . 26 PHE HB3 . 10028 1 229 . 1 1 26 26 PHE HD1 H 1 6.765 0.030 . 1 . . . . 26 PHE HD1 . 10028 1 230 . 1 1 26 26 PHE HD2 H 1 6.765 0.030 . 1 . . . . 26 PHE HD2 . 10028 1 231 . 1 1 26 26 PHE HE1 H 1 6.931 0.030 . 1 . . . . 26 PHE HE1 . 10028 1 232 . 1 1 26 26 PHE HE2 H 1 6.931 0.030 . 1 . . . . 26 PHE HE2 . 10028 1 233 . 1 1 26 26 PHE HZ H 1 6.908 0.030 . 1 . . . . 26 PHE HZ . 10028 1 234 . 1 1 26 26 PHE C C 13 175.547 0.300 . 1 . . . . 26 PHE C . 10028 1 235 . 1 1 26 26 PHE CA C 13 58.573 0.300 . 1 . . . . 26 PHE CA . 10028 1 236 . 1 1 26 26 PHE CB C 13 40.006 0.300 . 1 . . . . 26 PHE CB . 10028 1 237 . 1 1 26 26 PHE CD1 C 13 131.531 0.300 . 1 . . . . 26 PHE CD1 . 10028 1 238 . 1 1 26 26 PHE CD2 C 13 131.531 0.300 . 1 . . . . 26 PHE CD2 . 10028 1 239 . 1 1 26 26 PHE CE1 C 13 130.560 0.300 . 1 . . . . 26 PHE CE1 . 10028 1 240 . 1 1 26 26 PHE CE2 C 13 130.560 0.300 . 1 . . . . 26 PHE CE2 . 10028 1 241 . 1 1 26 26 PHE CZ C 13 128.998 0.300 . 1 . . . . 26 PHE CZ . 10028 1 242 . 1 1 26 26 PHE N N 15 114.645 0.300 . 1 . . . . 26 PHE N . 10028 1 243 . 1 1 27 27 GLY H H 1 7.693 0.030 . 1 . . . . 27 GLY H . 10028 1 244 . 1 1 27 27 GLY HA2 H 1 3.961 0.030 . 2 . . . . 27 GLY HA2 . 10028 1 245 . 1 1 27 27 GLY HA3 H 1 4.294 0.030 . 2 . . . . 27 GLY HA3 . 10028 1 246 . 1 1 27 27 GLY C C 13 172.876 0.300 . 1 . . . . 27 GLY C . 10028 1 247 . 1 1 27 27 GLY CA C 13 45.019 0.300 . 1 . . . . 27 GLY CA . 10028 1 248 . 1 1 27 27 GLY N N 15 110.394 0.300 . 1 . . . . 27 GLY N . 10028 1 249 . 1 1 28 28 THR H H 1 8.400 0.030 . 1 . . . . 28 THR H . 10028 1 250 . 1 1 28 28 THR HA H 1 5.088 0.030 . 1 . . . . 28 THR HA . 10028 1 251 . 1 1 28 28 THR HB H 1 3.949 0.030 . 1 . . . . 28 THR HB . 10028 1 252 . 1 1 28 28 THR HG21 H 1 0.987 0.030 . 1 . . . . 28 THR HG2 . 10028 1 253 . 1 1 28 28 THR HG22 H 1 0.987 0.030 . 1 . . . . 28 THR HG2 . 10028 1 254 . 1 1 28 28 THR HG23 H 1 0.987 0.030 . 1 . . . . 28 THR HG2 . 10028 1 255 . 1 1 28 28 THR C C 13 175.183 0.300 . 1 . . . . 28 THR C . 10028 1 256 . 1 1 28 28 THR CA C 13 62.925 0.300 . 1 . . . . 28 THR CA . 10028 1 257 . 1 1 28 28 THR CB C 13 69.439 0.300 . 1 . . . . 28 THR CB . 10028 1 258 . 1 1 28 28 THR CG2 C 13 21.924 0.300 . 1 . . . . 28 THR CG2 . 10028 1 259 . 1 1 28 28 THR N N 15 117.900 0.300 . 1 . . . . 28 THR N . 10028 1 260 . 1 1 29 29 TYR H H 1 9.175 0.030 . 1 . . . . 29 TYR H . 10028 1 261 . 1 1 29 29 TYR HA H 1 4.762 0.030 . 1 . . . . 29 TYR HA . 10028 1 262 . 1 1 29 29 TYR HB2 H 1 2.751 0.030 . 2 . . . . 29 TYR HB2 . 10028 1 263 . 1 1 29 29 TYR HB3 H 1 2.908 0.030 . 2 . . . . 29 TYR HB3 . 10028 1 264 . 1 1 29 29 TYR HD1 H 1 6.867 0.030 . 1 . . . . 29 TYR HD1 . 10028 1 265 . 1 1 29 29 TYR HD2 H 1 6.867 0.030 . 1 . . . . 29 TYR HD2 . 10028 1 266 . 1 1 29 29 TYR HE1 H 1 6.660 0.030 . 1 . . . . 29 TYR HE1 . 10028 1 267 . 1 1 29 29 TYR HE2 H 1 6.660 0.030 . 1 . . . . 29 TYR HE2 . 10028 1 268 . 1 1 29 29 TYR C C 13 170.375 0.300 . 1 . . . . 29 TYR C . 10028 1 269 . 1 1 29 29 TYR CA C 13 56.210 0.300 . 1 . . . . 29 TYR CA . 10028 1 270 . 1 1 29 29 TYR CB C 13 39.322 0.300 . 1 . . . . 29 TYR CB . 10028 1 271 . 1 1 29 29 TYR CD1 C 13 133.826 0.300 . 1 . . . . 29 TYR CD1 . 10028 1 272 . 1 1 29 29 TYR CD2 C 13 133.826 0.300 . 1 . . . . 29 TYR CD2 . 10028 1 273 . 1 1 29 29 TYR CE1 C 13 117.982 0.300 . 1 . . . . 29 TYR CE1 . 10028 1 274 . 1 1 29 29 TYR CE2 C 13 117.982 0.300 . 1 . . . . 29 TYR CE2 . 10028 1 275 . 1 1 29 29 TYR N N 15 125.920 0.300 . 1 . . . . 29 TYR N . 10028 1 276 . 1 1 30 30 TYR H H 1 8.965 0.030 . 1 . . . . 30 TYR H . 10028 1 277 . 1 1 30 30 TYR HA H 1 5.430 0.030 . 1 . . . . 30 TYR HA . 10028 1 278 . 1 1 30 30 TYR HB2 H 1 2.795 0.030 . 2 . . . . 30 TYR HB2 . 10028 1 279 . 1 1 30 30 TYR HB3 H 1 3.047 0.030 . 2 . . . . 30 TYR HB3 . 10028 1 280 . 1 1 30 30 TYR HD1 H 1 6.739 0.030 . 1 . . . . 30 TYR HD1 . 10028 1 281 . 1 1 30 30 TYR HD2 H 1 6.739 0.030 . 1 . . . . 30 TYR HD2 . 10028 1 282 . 1 1 30 30 TYR HE1 H 1 6.678 0.030 . 1 . . . . 30 TYR HE1 . 10028 1 283 . 1 1 30 30 TYR HE2 H 1 6.678 0.030 . 1 . . . . 30 TYR HE2 . 10028 1 284 . 1 1 30 30 TYR C C 13 174.673 0.300 . 1 . . . . 30 TYR C . 10028 1 285 . 1 1 30 30 TYR CA C 13 56.739 0.300 . 1 . . . . 30 TYR CA . 10028 1 286 . 1 1 30 30 TYR CB C 13 41.959 0.300 . 1 . . . . 30 TYR CB . 10028 1 287 . 1 1 30 30 TYR CD1 C 13 133.277 0.300 . 1 . . . . 30 TYR CD1 . 10028 1 288 . 1 1 30 30 TYR CD2 C 13 133.277 0.300 . 1 . . . . 30 TYR CD2 . 10028 1 289 . 1 1 30 30 TYR CE1 C 13 117.072 0.300 . 1 . . . . 30 TYR CE1 . 10028 1 290 . 1 1 30 30 TYR CE2 C 13 117.072 0.300 . 1 . . . . 30 TYR CE2 . 10028 1 291 . 1 1 30 30 TYR N N 15 116.046 0.300 . 1 . . . . 30 TYR N . 10028 1 292 . 1 1 31 31 VAL H H 1 9.318 0.030 . 1 . . . . 31 VAL H . 10028 1 293 . 1 1 31 31 VAL HA H 1 4.260 0.030 . 1 . . . . 31 VAL HA . 10028 1 294 . 1 1 31 31 VAL HB H 1 1.470 0.030 . 1 . . . . 31 VAL HB . 10028 1 295 . 1 1 31 31 VAL HG11 H 1 -0.419 0.030 . 1 . . . . 31 VAL HG1 . 10028 1 296 . 1 1 31 31 VAL HG12 H 1 -0.419 0.030 . 1 . . . . 31 VAL HG1 . 10028 1 297 . 1 1 31 31 VAL HG13 H 1 -0.419 0.030 . 1 . . . . 31 VAL HG1 . 10028 1 298 . 1 1 31 31 VAL HG21 H 1 0.949 0.030 . 1 . . . . 31 VAL HG2 . 10028 1 299 . 1 1 31 31 VAL HG22 H 1 0.949 0.030 . 1 . . . . 31 VAL HG2 . 10028 1 300 . 1 1 31 31 VAL HG23 H 1 0.949 0.030 . 1 . . . . 31 VAL HG2 . 10028 1 301 . 1 1 31 31 VAL C C 13 173.071 0.300 . 1 . . . . 31 VAL C . 10028 1 302 . 1 1 31 31 VAL CA C 13 61.253 0.300 . 1 . . . . 31 VAL CA . 10028 1 303 . 1 1 31 31 VAL CB C 13 35.119 0.300 . 1 . . . . 31 VAL CB . 10028 1 304 . 1 1 31 31 VAL CG1 C 13 18.185 0.300 . 2 . . . . 31 VAL CG1 . 10028 1 305 . 1 1 31 31 VAL CG2 C 13 23.010 0.300 . 2 . . . . 31 VAL CG2 . 10028 1 306 . 1 1 31 31 VAL N N 15 122.365 0.300 . 1 . . . . 31 VAL N . 10028 1 307 . 1 1 32 32 ASP H H 1 8.042 0.030 . 1 . . . . 32 ASP H . 10028 1 308 . 1 1 32 32 ASP HA H 1 3.184 0.030 . 1 . . . . 32 ASP HA . 10028 1 309 . 1 1 32 32 ASP HB2 H 1 -0.023 0.030 . 2 . . . . 32 ASP HB2 . 10028 1 310 . 1 1 32 32 ASP HB3 H 1 1.815 0.030 . 2 . . . . 32 ASP HB3 . 10028 1 311 . 1 1 32 32 ASP C C 13 177.320 0.300 . 1 . . . . 32 ASP C . 10028 1 312 . 1 1 32 32 ASP CA C 13 50.626 0.300 . 1 . . . . 32 ASP CA . 10028 1 313 . 1 1 32 32 ASP CB C 13 39.157 0.300 . 1 . . . . 32 ASP CB . 10028 1 314 . 1 1 32 32 ASP N N 15 125.886 0.300 . 1 . . . . 32 ASP N . 10028 1 315 . 1 1 33 33 HIS H H 1 8.578 0.030 . 1 . . . . 33 HIS H . 10028 1 316 . 1 1 33 33 HIS HA H 1 3.507 0.030 . 1 . . . . 33 HIS HA . 10028 1 317 . 1 1 33 33 HIS HB2 H 1 2.569 0.030 . 2 . . . . 33 HIS HB2 . 10028 1 318 . 1 1 33 33 HIS HB3 H 1 2.518 0.030 . 2 . . . . 33 HIS HB3 . 10028 1 319 . 1 1 33 33 HIS HD2 H 1 5.474 0.030 . 1 . . . . 33 HIS HD2 . 10028 1 320 . 1 1 33 33 HIS HE1 H 1 5.198 0.030 . 1 . . . . 33 HIS HE1 . 10028 1 321 . 1 1 33 33 HIS C C 13 176.810 0.300 . 1 . . . . 33 HIS C . 10028 1 322 . 1 1 33 33 HIS CA C 13 59.701 0.300 . 1 . . . . 33 HIS CA . 10028 1 323 . 1 1 33 33 HIS CB C 13 30.174 0.300 . 1 . . . . 33 HIS CB . 10028 1 324 . 1 1 33 33 HIS CD2 C 13 116.292 0.300 . 1 . . . . 33 HIS CD2 . 10028 1 325 . 1 1 33 33 HIS CE1 C 13 136.114 0.300 . 1 . . . . 33 HIS CE1 . 10028 1 326 . 1 1 33 33 HIS N N 15 123.327 0.300 . 1 . . . . 33 HIS N . 10028 1 327 . 1 1 34 34 THR H H 1 8.064 0.030 . 1 . . . . 34 THR H . 10028 1 328 . 1 1 34 34 THR HA H 1 3.967 0.030 . 1 . . . . 34 THR HA . 10028 1 329 . 1 1 34 34 THR HB H 1 4.176 0.030 . 1 . . . . 34 THR HB . 10028 1 330 . 1 1 34 34 THR HG21 H 1 1.118 0.030 . 1 . . . . 34 THR HG2 . 10028 1 331 . 1 1 34 34 THR HG22 H 1 1.118 0.030 . 1 . . . . 34 THR HG2 . 10028 1 332 . 1 1 34 34 THR HG23 H 1 1.118 0.030 . 1 . . . . 34 THR HG2 . 10028 1 333 . 1 1 34 34 THR C C 13 175.596 0.300 . 1 . . . . 34 THR C . 10028 1 334 . 1 1 34 34 THR CA C 13 65.661 0.300 . 1 . . . . 34 THR CA . 10028 1 335 . 1 1 34 34 THR CB C 13 67.508 0.300 . 1 . . . . 34 THR CB . 10028 1 336 . 1 1 34 34 THR CG2 C 13 21.823 0.300 . 1 . . . . 34 THR CG2 . 10028 1 337 . 1 1 34 34 THR N N 15 117.143 0.300 . 1 . . . . 34 THR N . 10028 1 338 . 1 1 35 35 ASN H H 1 6.796 0.030 . 1 . . . . 35 ASN H . 10028 1 339 . 1 1 35 35 ASN HA H 1 4.653 0.030 . 1 . . . . 35 ASN HA . 10028 1 340 . 1 1 35 35 ASN HB2 H 1 2.113 0.030 . 2 . . . . 35 ASN HB2 . 10028 1 341 . 1 1 35 35 ASN HB3 H 1 2.573 0.030 . 2 . . . . 35 ASN HB3 . 10028 1 342 . 1 1 35 35 ASN HD21 H 1 8.580 0.030 . 2 . . . . 35 ASN HD21 . 10028 1 343 . 1 1 35 35 ASN HD22 H 1 7.018 0.030 . 2 . . . . 35 ASN HD22 . 10028 1 344 . 1 1 35 35 ASN C C 13 173.143 0.300 . 1 . . . . 35 ASN C . 10028 1 345 . 1 1 35 35 ASN CA C 13 52.931 0.300 . 1 . . . . 35 ASN CA . 10028 1 346 . 1 1 35 35 ASN CB C 13 39.487 0.300 . 1 . . . . 35 ASN CB . 10028 1 347 . 1 1 35 35 ASN N N 15 115.851 0.300 . 1 . . . . 35 ASN N . 10028 1 348 . 1 1 35 35 ASN ND2 N 15 118.098 0.300 . 1 . . . . 35 ASN ND2 . 10028 1 349 . 1 1 36 36 LYS H H 1 7.825 0.030 . 1 . . . . 36 LYS H . 10028 1 350 . 1 1 36 36 LYS HA H 1 3.258 0.030 . 1 . . . . 36 LYS HA . 10028 1 351 . 1 1 36 36 LYS HB2 H 1 2.036 0.030 . 2 . . . . 36 LYS HB2 . 10028 1 352 . 1 1 36 36 LYS HB3 H 1 2.254 0.030 . 2 . . . . 36 LYS HB3 . 10028 1 353 . 1 1 36 36 LYS HG2 H 1 1.209 0.030 . 2 . . . . 36 LYS HG2 . 10028 1 354 . 1 1 36 36 LYS HG3 H 1 1.262 0.030 . 2 . . . . 36 LYS HG3 . 10028 1 355 . 1 1 36 36 LYS HD2 H 1 1.470 0.030 . 2 . . . . 36 LYS HD2 . 10028 1 356 . 1 1 36 36 LYS HD3 H 1 1.557 0.030 . 2 . . . . 36 LYS HD3 . 10028 1 357 . 1 1 36 36 LYS HE2 H 1 2.951 0.030 . 2 . . . . 36 LYS HE2 . 10028 1 358 . 1 1 36 36 LYS C C 13 175.450 0.300 . 1 . . . . 36 LYS C . 10028 1 359 . 1 1 36 36 LYS CA C 13 57.264 0.300 . 1 . . . . 36 LYS CA . 10028 1 360 . 1 1 36 36 LYS CB C 13 27.623 0.300 . 1 . . . . 36 LYS CB . 10028 1 361 . 1 1 36 36 LYS CG C 13 25.150 0.300 . 1 . . . . 36 LYS CG . 10028 1 362 . 1 1 36 36 LYS CD C 13 29.122 0.300 . 1 . . . . 36 LYS CD . 10028 1 363 . 1 1 36 36 LYS CE C 13 42.399 0.300 . 1 . . . . 36 LYS CE . 10028 1 364 . 1 1 36 36 LYS N N 15 118.614 0.300 . 1 . . . . 36 LYS N . 10028 1 365 . 1 1 37 37 ARG H H 1 7.409 0.030 . 1 . . . . 37 ARG H . 10028 1 366 . 1 1 37 37 ARG HA H 1 4.914 0.030 . 1 . . . . 37 ARG HA . 10028 1 367 . 1 1 37 37 ARG HB2 H 1 1.464 0.030 . 2 . . . . 37 ARG HB2 . 10028 1 368 . 1 1 37 37 ARG HB3 H 1 1.750 0.030 . 2 . . . . 37 ARG HB3 . 10028 1 369 . 1 1 37 37 ARG HG2 H 1 1.501 0.030 . 2 . . . . 37 ARG HG2 . 10028 1 370 . 1 1 37 37 ARG HG3 H 1 1.407 0.030 . 2 . . . . 37 ARG HG3 . 10028 1 371 . 1 1 37 37 ARG HD2 H 1 3.161 0.030 . 2 . . . . 37 ARG HD2 . 10028 1 372 . 1 1 37 37 ARG HD3 H 1 3.209 0.030 . 2 . . . . 37 ARG HD3 . 10028 1 373 . 1 1 37 37 ARG C C 13 173.095 0.300 . 1 . . . . 37 ARG C . 10028 1 374 . 1 1 37 37 ARG CA C 13 54.130 0.300 . 1 . . . . 37 ARG CA . 10028 1 375 . 1 1 37 37 ARG CB C 13 34.547 0.300 . 1 . . . . 37 ARG CB . 10028 1 376 . 1 1 37 37 ARG CG C 13 27.042 0.300 . 1 . . . . 37 ARG CG . 10028 1 377 . 1 1 37 37 ARG CD C 13 43.231 0.300 . 1 . . . . 37 ARG CD . 10028 1 378 . 1 1 37 37 ARG N N 15 117.048 0.300 . 1 . . . . 37 ARG N . 10028 1 379 . 1 1 38 38 ALA H H 1 7.262 0.030 . 1 . . . . 38 ALA H . 10028 1 380 . 1 1 38 38 ALA HA H 1 5.402 0.030 . 1 . . . . 38 ALA HA . 10028 1 381 . 1 1 38 38 ALA HB1 H 1 0.667 0.030 . 1 . . . . 38 ALA HB . 10028 1 382 . 1 1 38 38 ALA HB2 H 1 0.667 0.030 . 1 . . . . 38 ALA HB . 10028 1 383 . 1 1 38 38 ALA HB3 H 1 0.667 0.030 . 1 . . . . 38 ALA HB . 10028 1 384 . 1 1 38 38 ALA C C 13 175.474 0.300 . 1 . . . . 38 ALA C . 10028 1 385 . 1 1 38 38 ALA CA C 13 49.158 0.300 . 1 . . . . 38 ALA CA . 10028 1 386 . 1 1 38 38 ALA CB C 13 21.850 0.300 . 1 . . . . 38 ALA CB . 10028 1 387 . 1 1 38 38 ALA N N 15 122.071 0.300 . 1 . . . . 38 ALA N . 10028 1 388 . 1 1 39 39 GLN H H 1 9.369 0.030 . 1 . . . . 39 GLN H . 10028 1 389 . 1 1 39 39 GLN HA H 1 4.699 0.030 . 1 . . . . 39 GLN HA . 10028 1 390 . 1 1 39 39 GLN HB2 H 1 2.215 0.030 . 2 . . . . 39 GLN HB2 . 10028 1 391 . 1 1 39 39 GLN HB3 H 1 2.383 0.030 . 2 . . . . 39 GLN HB3 . 10028 1 392 . 1 1 39 39 GLN HG2 H 1 2.622 0.030 . 2 . . . . 39 GLN HG2 . 10028 1 393 . 1 1 39 39 GLN HG3 H 1 2.410 0.030 . 2 . . . . 39 GLN HG3 . 10028 1 394 . 1 1 39 39 GLN HE21 H 1 7.674 0.030 . 2 . . . . 39 GLN HE21 . 10028 1 395 . 1 1 39 39 GLN HE22 H 1 7.118 0.030 . 2 . . . . 39 GLN HE22 . 10028 1 396 . 1 1 39 39 GLN C C 13 174.382 0.300 . 1 . . . . 39 GLN C . 10028 1 397 . 1 1 39 39 GLN CA C 13 54.528 0.300 . 1 . . . . 39 GLN CA . 10028 1 398 . 1 1 39 39 GLN CB C 13 32.591 0.300 . 1 . . . . 39 GLN CB . 10028 1 399 . 1 1 39 39 GLN CG C 13 32.283 0.300 . 1 . . . . 39 GLN CG . 10028 1 400 . 1 1 39 39 GLN N N 15 114.178 0.300 . 1 . . . . 39 GLN N . 10028 1 401 . 1 1 39 39 GLN NE2 N 15 113.769 0.300 . 1 . . . . 39 GLN NE2 . 10028 1 402 . 1 1 40 40 TYR H H 1 8.833 0.030 . 1 . . . . 40 TYR H . 10028 1 403 . 1 1 40 40 TYR HA H 1 4.874 0.030 . 1 . . . . 40 TYR HA . 10028 1 404 . 1 1 40 40 TYR HB2 H 1 2.892 0.030 . 2 . . . . 40 TYR HB2 . 10028 1 405 . 1 1 40 40 TYR HB3 H 1 3.523 0.030 . 2 . . . . 40 TYR HB3 . 10028 1 406 . 1 1 40 40 TYR HD1 H 1 7.352 0.030 . 1 . . . . 40 TYR HD1 . 10028 1 407 . 1 1 40 40 TYR HD2 H 1 7.352 0.030 . 1 . . . . 40 TYR HD2 . 10028 1 408 . 1 1 40 40 TYR HE1 H 1 6.659 0.030 . 1 . . . . 40 TYR HE1 . 10028 1 409 . 1 1 40 40 TYR HE2 H 1 6.659 0.030 . 1 . . . . 40 TYR HE2 . 10028 1 410 . 1 1 40 40 TYR C C 13 175.523 0.300 . 1 . . . . 40 TYR C . 10028 1 411 . 1 1 40 40 TYR CA C 13 59.595 0.300 . 1 . . . . 40 TYR CA . 10028 1 412 . 1 1 40 40 TYR CB C 13 38.203 0.300 . 1 . . . . 40 TYR CB . 10028 1 413 . 1 1 40 40 TYR CD1 C 13 132.988 0.300 . 1 . . . . 40 TYR CD1 . 10028 1 414 . 1 1 40 40 TYR CD2 C 13 132.988 0.300 . 1 . . . . 40 TYR CD2 . 10028 1 415 . 1 1 40 40 TYR CE1 C 13 118.002 0.300 . 1 . . . . 40 TYR CE1 . 10028 1 416 . 1 1 40 40 TYR CE2 C 13 118.002 0.300 . 1 . . . . 40 TYR CE2 . 10028 1 417 . 1 1 40 40 TYR N N 15 120.309 0.300 . 1 . . . . 40 TYR N . 10028 1 418 . 1 1 41 41 ARG H H 1 7.533 0.030 . 1 . . . . 41 ARG H . 10028 1 419 . 1 1 41 41 ARG HA H 1 4.597 0.030 . 1 . . . . 41 ARG HA . 10028 1 420 . 1 1 41 41 ARG HB2 H 1 1.754 0.030 . 1 . . . . 41 ARG HB2 . 10028 1 421 . 1 1 41 41 ARG HB3 H 1 1.754 0.030 . 1 . . . . 41 ARG HB3 . 10028 1 422 . 1 1 41 41 ARG HG2 H 1 1.678 0.030 . 2 . . . . 41 ARG HG2 . 10028 1 423 . 1 1 41 41 ARG HG3 H 1 1.622 0.030 . 2 . . . . 41 ARG HG3 . 10028 1 424 . 1 1 41 41 ARG HD2 H 1 3.191 0.030 . 2 . . . . 41 ARG HD2 . 10028 1 425 . 1 1 41 41 ARG C C 13 174.795 0.300 . 1 . . . . 41 ARG C . 10028 1 426 . 1 1 41 41 ARG CA C 13 54.731 0.300 . 1 . . . . 41 ARG CA . 10028 1 427 . 1 1 41 41 ARG CB C 13 31.905 0.300 . 1 . . . . 41 ARG CB . 10028 1 428 . 1 1 41 41 ARG CG C 13 26.960 0.300 . 1 . . . . 41 ARG CG . 10028 1 429 . 1 1 41 41 ARG CD C 13 43.443 0.300 . 1 . . . . 41 ARG CD . 10028 1 430 . 1 1 41 41 ARG N N 15 118.237 0.300 . 1 . . . . 41 ARG N . 10028 1 431 . 1 1 42 42 HIS H H 1 8.743 0.030 . 1 . . . . 42 HIS H . 10028 1 432 . 1 1 42 42 HIS HA H 1 2.737 0.030 . 1 . . . . 42 HIS HA . 10028 1 433 . 1 1 42 42 HIS HB2 H 1 2.635 0.030 . 2 . . . . 42 HIS HB2 . 10028 1 434 . 1 1 42 42 HIS HB3 H 1 2.738 0.030 . 2 . . . . 42 HIS HB3 . 10028 1 435 . 1 1 42 42 HIS HD2 H 1 7.073 0.030 . 1 . . . . 42 HIS HD2 . 10028 1 436 . 1 1 42 42 HIS HE1 H 1 7.583 0.030 . 1 . . . . 42 HIS HE1 . 10028 1 437 . 1 1 42 42 HIS C C 13 175.305 0.300 . 1 . . . . 42 HIS C . 10028 1 438 . 1 1 42 42 HIS CA C 13 55.411 0.300 . 1 . . . . 42 HIS CA . 10028 1 439 . 1 1 42 42 HIS CB C 13 30.751 0.300 . 1 . . . . 42 HIS CB . 10028 1 440 . 1 1 42 42 HIS CD2 C 13 118.975 0.300 . 1 . . . . 42 HIS CD2 . 10028 1 441 . 1 1 42 42 HIS CE1 C 13 138.526 0.300 . 1 . . . . 42 HIS CE1 . 10028 1 442 . 1 1 42 42 HIS N N 15 126.651 0.300 . 1 . . . . 42 HIS N . 10028 1 443 . 1 1 43 43 PRO HA H 1 3.776 0.030 . 1 . . . . 43 PRO HA . 10028 1 444 . 1 1 43 43 PRO HB2 H 1 0.766 0.030 . 2 . . . . 43 PRO HB2 . 10028 1 445 . 1 1 43 43 PRO HB3 H 1 0.377 0.030 . 2 . . . . 43 PRO HB3 . 10028 1 446 . 1 1 43 43 PRO HG2 H 1 0.017 0.030 . 2 . . . . 43 PRO HG2 . 10028 1 447 . 1 1 43 43 PRO HG3 H 1 0.575 0.030 . 2 . . . . 43 PRO HG3 . 10028 1 448 . 1 1 43 43 PRO HD2 H 1 2.103 0.030 . 2 . . . . 43 PRO HD2 . 10028 1 449 . 1 1 43 43 PRO HD3 H 1 1.575 0.030 . 2 . . . . 43 PRO HD3 . 10028 1 450 . 1 1 43 43 PRO CA C 13 63.190 0.300 . 1 . . . . 43 PRO CA . 10028 1 451 . 1 1 43 43 PRO CB C 13 30.502 0.300 . 1 . . . . 43 PRO CB . 10028 1 452 . 1 1 43 43 PRO CG C 13 26.774 0.300 . 1 . . . . 43 PRO CG . 10028 1 453 . 1 1 43 43 PRO CD C 13 49.478 0.300 . 1 . . . . 43 PRO CD . 10028 1 454 . 1 1 44 44 SER H H 1 10.099 0.030 . 1 . . . . 44 SER H . 10028 1 455 . 1 1 44 44 SER HA H 1 3.876 0.030 . 1 . . . . 44 SER HA . 10028 1 456 . 1 1 44 44 SER HB2 H 1 3.775 0.030 . 2 . . . . 44 SER HB2 . 10028 1 457 . 1 1 44 44 SER CA C 13 58.400 0.300 . 1 . . . . 44 SER CA . 10028 1 458 . 1 1 44 44 SER CB C 13 64.085 0.300 . 1 . . . . 44 SER CB . 10028 1 459 . 1 1 44 44 SER N N 15 118.725 0.300 . 1 . . . . 44 SER N . 10028 1 460 . 1 1 45 45 GLY H H 1 7.877 0.030 . 1 . . . . 45 GLY H . 10028 1 461 . 1 1 45 45 GLY HA2 H 1 4.035 0.030 . 2 . . . . 45 GLY HA2 . 10028 1 462 . 1 1 45 45 GLY HA3 H 1 3.910 0.030 . 2 . . . . 45 GLY HA3 . 10028 1 463 . 1 1 45 45 GLY CA C 13 44.506 0.300 . 1 . . . . 45 GLY CA . 10028 1 464 . 1 1 45 45 GLY N N 15 109.919 0.300 . 1 . . . . 45 GLY N . 10028 1 465 . 1 1 46 46 PRO HA H 1 4.427 0.030 . 1 . . . . 46 PRO HA . 10028 1 466 . 1 1 46 46 PRO HB2 H 1 1.947 0.030 . 2 . . . . 46 PRO HB2 . 10028 1 467 . 1 1 46 46 PRO HB3 H 1 2.251 0.030 . 2 . . . . 46 PRO HB3 . 10028 1 468 . 1 1 46 46 PRO HG2 H 1 1.959 0.030 . 1 . . . . 46 PRO HG2 . 10028 1 469 . 1 1 46 46 PRO HG3 H 1 1.959 0.030 . 1 . . . . 46 PRO HG3 . 10028 1 470 . 1 1 46 46 PRO HD2 H 1 3.538 0.030 . 2 . . . . 46 PRO HD2 . 10028 1 471 . 1 1 46 46 PRO CA C 13 63.096 0.300 . 1 . . . . 46 PRO CA . 10028 1 472 . 1 1 46 46 PRO CB C 13 32.167 0.300 . 1 . . . . 46 PRO CB . 10028 1 473 . 1 1 46 46 PRO CG C 13 27.078 0.300 . 1 . . . . 46 PRO CG . 10028 1 474 . 1 1 46 46 PRO CD C 13 49.732 0.300 . 1 . . . . 46 PRO CD . 10028 1 475 . 1 1 47 47 SER HA H 1 4.417 0.030 . 1 . . . . 47 SER HA . 10028 1 476 . 1 1 47 47 SER HB2 H 1 3.863 0.030 . 1 . . . . 47 SER HB2 . 10028 1 477 . 1 1 47 47 SER HB3 H 1 3.863 0.030 . 1 . . . . 47 SER HB3 . 10028 1 478 . 1 1 47 47 SER C C 13 174.625 0.300 . 1 . . . . 47 SER C . 10028 1 479 . 1 1 47 47 SER CA C 13 58.467 0.300 . 1 . . . . 47 SER CA . 10028 1 480 . 1 1 47 47 SER CB C 13 63.552 0.300 . 1 . . . . 47 SER CB . 10028 1 481 . 1 1 48 48 SER H H 1 8.234 0.030 . 1 . . . . 48 SER H . 10028 1 482 . 1 1 48 48 SER HA H 1 4.449 0.030 . 1 . . . . 48 SER HA . 10028 1 483 . 1 1 48 48 SER HB2 H 1 3.819 0.030 . 1 . . . . 48 SER HB2 . 10028 1 484 . 1 1 48 48 SER HB3 H 1 3.819 0.030 . 1 . . . . 48 SER HB3 . 10028 1 485 . 1 1 48 48 SER C C 13 173.823 0.300 . 1 . . . . 48 SER C . 10028 1 486 . 1 1 48 48 SER CA C 13 58.326 0.300 . 1 . . . . 48 SER CA . 10028 1 487 . 1 1 48 48 SER CB C 13 64.047 0.300 . 1 . . . . 48 SER CB . 10028 1 488 . 1 1 48 48 SER N N 15 117.482 0.300 . 1 . . . . 48 SER N . 10028 1 489 . 1 1 49 49 GLY H H 1 8.038 0.030 . 1 . . . . 49 GLY H . 10028 1 490 . 1 1 49 49 GLY C C 13 178.971 0.300 . 1 . . . . 49 GLY C . 10028 1 491 . 1 1 49 49 GLY CA C 13 46.195 0.300 . 1 . . . . 49 GLY CA . 10028 1 492 . 1 1 49 49 GLY N N 15 116.688 0.300 . 1 . . . . 49 GLY N . 10028 1 stop_ save_