data_25632 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25632 _Entry.Title ; Tom1 negatively modulates binding of Tollip to phosphatidylinositol 3-phosphate via a coupled folding and binding mechanism ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-19 _Entry.Accession_date 2015-05-19 _Entry.Last_release_date 2015-09-14 _Entry.Original_release_date 2015-09-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 Shuyan Xiao . . . . 25632 2 Geoffrey Armstrong . . . . 25632 3 Daniel Capelluto . . . . 25632 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 'not applicable' 'not applicable' . 25632 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID protein . 25632 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25632 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 135 25632 '15N chemical shifts' 46 25632 '1H chemical shifts' 290 25632 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 . . 2016-08-19 2015-05-19 update BMRB 'update entry citation' 25632 1 . . 2015-09-14 2015-05-19 original author 'original release' 25632 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N31 'BMRB Entry Tracking System' 25632 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25632 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26320582 _Citation.Full_citation . _Citation.Title ; Tom1 Modulates Binding of Tollip to Phosphatidylinositol 3-Phosphate via a Coupled Folding and Binding Mechanism ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 10 _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 1910 _Citation.Page_last 1920 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shuyan Xiao . . . . 25632 1 2 Mary Brannon . K. . . 25632 1 3 Xiaolin Zhao . . . . 25632 1 4 Kristen Fread . I. . . 25632 1 5 Jeffrey Ellena . F. . . 25632 1 6 John Bushweller . H. . . 25632 1 7 Carla Finkielstein . V. . . 25632 1 8 Geoffrey Armstrong . S. . . 25632 1 9 Daniel Capelluto . G.S. . . 25632 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25632 _Assembly.ID 1 _Assembly.Name TBD_1-22 _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 entity 1 $entity A . yes native no no . . . 25632 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25632 _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 ; GPLGSMATTVSTQRGPVYIG ELPQDFLRITPTQQQRQVQL DAQAAQQLQYGGAVGTVG ; _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 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2424.767 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -4 GLY . 25632 1 2 -3 PRO . 25632 1 3 -2 LEU . 25632 1 4 -1 GLY . 25632 1 5 0 SER . 25632 1 6 1 MET . 25632 1 7 2 ALA . 25632 1 8 3 THR . 25632 1 9 4 THR . 25632 1 10 5 VAL . 25632 1 11 6 SER . 25632 1 12 7 THR . 25632 1 13 8 GLN . 25632 1 14 9 ARG . 25632 1 15 10 GLY . 25632 1 16 11 PRO . 25632 1 17 12 VAL . 25632 1 18 13 TYR . 25632 1 19 14 ILE . 25632 1 20 15 GLY . 25632 1 21 16 GLU . 25632 1 22 17 LEU . 25632 1 23 18 PRO . 25632 1 24 19 GLN . 25632 1 25 20 ASP . 25632 1 26 21 PHE . 25632 1 27 22 LEU . 25632 1 28 23 ARG . 25632 1 29 24 ILE . 25632 1 30 25 THR . 25632 1 31 26 PRO . 25632 1 32 27 THR . 25632 1 33 28 GLN . 25632 1 34 29 GLN . 25632 1 35 30 GLN . 25632 1 36 31 ARG . 25632 1 37 32 GLN . 25632 1 38 33 VAL . 25632 1 39 34 GLN . 25632 1 40 35 LEU . 25632 1 41 36 ASP . 25632 1 42 37 ALA . 25632 1 43 38 GLN . 25632 1 44 39 ALA . 25632 1 45 40 ALA . 25632 1 46 41 GLN . 25632 1 47 42 GLN . 25632 1 48 43 LEU . 25632 1 49 44 GLN . 25632 1 50 45 TYR . 25632 1 51 46 GLY . 25632 1 52 47 GLY . 25632 1 53 48 ALA . 25632 1 54 49 VAL . 25632 1 55 50 GLY . 25632 1 56 51 THR . 25632 1 57 52 VAL . 25632 1 58 53 GLY . 25632 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 25632 1 . PRO 2 2 25632 1 . LEU 3 3 25632 1 . GLY 4 4 25632 1 . SER 5 5 25632 1 . MET 6 6 25632 1 . ALA 7 7 25632 1 . THR 8 8 25632 1 . THR 9 9 25632 1 . VAL 10 10 25632 1 . SER 11 11 25632 1 . THR 12 12 25632 1 . GLN 13 13 25632 1 . ARG 14 14 25632 1 . GLY 15 15 25632 1 . PRO 16 16 25632 1 . VAL 17 17 25632 1 . TYR 18 18 25632 1 . ILE 19 19 25632 1 . GLY 20 20 25632 1 . GLU 21 21 25632 1 . LEU 22 22 25632 1 . PRO 23 23 25632 1 . GLN 24 24 25632 1 . ASP 25 25 25632 1 . PHE 26 26 25632 1 . LEU 27 27 25632 1 . ARG 28 28 25632 1 . ILE 29 29 25632 1 . THR 30 30 25632 1 . PRO 31 31 25632 1 . THR 32 32 25632 1 . GLN 33 33 25632 1 . GLN 34 34 25632 1 . GLN 35 35 25632 1 . ARG 36 36 25632 1 . GLN 37 37 25632 1 . VAL 38 38 25632 1 . GLN 39 39 25632 1 . LEU 40 40 25632 1 . ASP 41 41 25632 1 . ALA 42 42 25632 1 . GLN 43 43 25632 1 . ALA 44 44 25632 1 . ALA 45 45 25632 1 . GLN 46 46 25632 1 . GLN 47 47 25632 1 . LEU 48 48 25632 1 . GLN 49 49 25632 1 . TYR 50 50 25632 1 . GLY 51 51 25632 1 . GLY 52 52 25632 1 . ALA 53 53 25632 1 . VAL 54 54 25632 1 . GLY 55 55 25632 1 . THR 56 56 25632 1 . VAL 57 57 25632 1 . GLY 58 58 25632 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 25632 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25632 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 25632 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . PGEX-6P-1 . . . 25632 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25632 _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 TBD '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 0.9 0.8 1.0 mM . . . . 25632 1 2 GAT 'natural abundance' . . . . . . 1.1 1.0 1.2 mM . . . . 25632 1 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 25632 1 4 TRIS [U-2H] . . . . . . 20 . . mM . . . . 25632 1 5 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25632 1 6 DTT [U-2H] . . . . . . 1 . . mM . . . . 25632 1 7 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 25632 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25632 _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' 70 . mM 25632 1 pH 7.0 . pH 25632 1 pressure 1 . atm 25632 1 temperature 298 . K 25632 1 stop_ save_ ############################ # Computer software used # ############################ save_ROSETTA _Software.Sf_category software _Software.Sf_framecode ROSETTA _Software.Entry_ID 25632 _Software.ID 1 _Software.Name ROSETTA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 25632 1 'Cornilescu, Delaglio and Bax' . . 25632 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25632 1 Goddard . . 25632 1 ROSETTA . . 25632 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25632 1 processing 25632 1 'structure solution' 25632 1 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 25632 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25632 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25632 _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 DD2 . 900 . . . 25632 1 2 spectrometer_2 Bruker Avance . 600 . . . 25632 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 25632 _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 . . . . . . . . . . . . . . . . . . . . . 25632 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25632 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25632 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25632 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25632 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25632 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25632 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 25632 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25632 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25632 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25632 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 25632 _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' . . . 25632 1 2 '3D HNCO' . . . 25632 1 3 '3D HN(CA)CO' . . . 25632 1 4 '3D HNCACB' . . . 25632 1 5 '3D CBCA(CO)NH' . . . 25632 1 6 '3D 1H-15N NOESY' . . . 25632 1 7 '3D 1H-15N TOCSY' . . . 25632 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 MET H H 1 8.263 0.003 . . . . . . 1 MET HN . 25632 1 2 . 1 1 6 6 MET HA H 1 4.440 0.003 . . . . . . 1 MET HA . 25632 1 3 . 1 1 6 6 MET HB2 H 1 2.013 0.001 . . . . . . 1 MET QB . 25632 1 4 . 1 1 6 6 MET HB3 H 1 2.013 0.001 . . . . . . 1 MET QB . 25632 1 5 . 1 1 6 6 MET HG2 H 1 2.673 0.002 . . . . . . 1 MET HG2 . 25632 1 6 . 1 1 6 6 MET HG3 H 1 2.586 0.002 . . . . . . 1 MET HG3 . 25632 1 7 . 1 1 6 6 MET C C 13 173.440 0.031 . . . . . . 1 MET CO . 25632 1 8 . 1 1 6 6 MET CA C 13 52.547 0.064 . . . . . . 1 MET CA . 25632 1 9 . 1 1 6 6 MET CB C 13 29.604 0.000 . . . . . . 1 MET CB . 25632 1 10 . 1 1 6 6 MET N N 15 122.393 0.060 . . . . . . 1 MET N . 25632 1 11 . 1 1 7 7 ALA H H 1 8.763 0.004 . . . . . . 2 ALA HN . 25632 1 12 . 1 1 7 7 ALA HA H 1 4.125 0.000 . . . . . . 2 ALA HA . 25632 1 13 . 1 1 7 7 ALA C C 13 173.517 0.072 . . . . . . 2 ALA CO . 25632 1 14 . 1 1 7 7 ALA CA C 13 49.733 0.094 . . . . . . 2 ALA CA . 25632 1 15 . 1 1 7 7 ALA CB C 13 14.252 0.035 . . . . . . 2 ALA CB . 25632 1 16 . 1 1 7 7 ALA N N 15 125.131 0.085 . . . . . . 2 ALA N . 25632 1 17 . 1 1 8 8 THR H H 1 7.533 0.006 . . . . . . 3 THR HN . 25632 1 18 . 1 1 8 8 THR HA H 1 4.518 0.001 . . . . . . 3 THR HA . 25632 1 19 . 1 1 8 8 THR HG21 H 1 1.106 0.005 . . . . . . 3 THR QG2 . 25632 1 20 . 1 1 8 8 THR HG22 H 1 1.106 0.005 . . . . . . 3 THR QG2 . 25632 1 21 . 1 1 8 8 THR HG23 H 1 1.106 0.005 . . . . . . 3 THR QG2 . 25632 1 22 . 1 1 8 8 THR C C 13 169.880 0.000 . . . . . . 3 THR CO . 25632 1 23 . 1 1 8 8 THR CA C 13 57.255 0.034 . . . . . . 3 THR CA . 25632 1 24 . 1 1 8 8 THR CB C 13 68.760 0.176 . . . . . . 3 THR CB . 25632 1 25 . 1 1 8 8 THR N N 15 112.892 0.091 . . . . . . 3 THR N . 25632 1 26 . 1 1 9 9 THR H H 1 8.107 0.008 . . . . . . 4 THR HN . 25632 1 27 . 1 1 9 9 THR HA H 1 5.257 0.006 . . . . . . 4 THR HA . 25632 1 28 . 1 1 9 9 THR HB H 1 4.046 0.003 . . . . . . 4 THR HB . 25632 1 29 . 1 1 9 9 THR HG21 H 1 1.192 0.004 . . . . . . 4 THR QG2 . 25632 1 30 . 1 1 9 9 THR HG22 H 1 1.192 0.004 . . . . . . 4 THR QG2 . 25632 1 31 . 1 1 9 9 THR HG23 H 1 1.192 0.004 . . . . . . 4 THR QG2 . 25632 1 32 . 1 1 9 9 THR C C 13 172.063 0.000 . . . . . . 4 THR CO . 25632 1 33 . 1 1 9 9 THR CA C 13 60.261 0.000 . . . . . . 4 THR CA . 25632 1 34 . 1 1 9 9 THR CB C 13 66.733 0.109 . . . . . . 4 THR CB . 25632 1 35 . 1 1 9 9 THR N N 15 118.818 0.061 . . . . . . 4 THR N . 25632 1 36 . 1 1 10 10 VAL H H 1 9.496 0.005 . . . . . . 5 VAL HN . 25632 1 37 . 1 1 10 10 VAL HA H 1 4.254 0.001 . . . . . . 5 VAL HA . 25632 1 38 . 1 1 10 10 VAL HB H 1 1.834 0.002 . . . . . . 5 VAL HB . 25632 1 39 . 1 1 10 10 VAL HG11 H 1 0.841 0.002 . . . . . . 5 VAL QQG . 25632 1 40 . 1 1 10 10 VAL HG12 H 1 0.841 0.002 . . . . . . 5 VAL QQG . 25632 1 41 . 1 1 10 10 VAL HG13 H 1 0.841 0.002 . . . . . . 5 VAL QQG . 25632 1 42 . 1 1 10 10 VAL HG21 H 1 0.841 0.002 . . . . . . 5 VAL QQG . 25632 1 43 . 1 1 10 10 VAL HG22 H 1 0.841 0.002 . . . . . . 5 VAL QQG . 25632 1 44 . 1 1 10 10 VAL HG23 H 1 0.841 0.002 . . . . . . 5 VAL QQG . 25632 1 45 . 1 1 10 10 VAL C C 13 172.368 0.000 . . . . . . 5 VAL CO . 25632 1 46 . 1 1 10 10 VAL CA C 13 58.509 0.169 . . . . . . 5 VAL CA . 25632 1 47 . 1 1 10 10 VAL CB C 13 32.279 0.141 . . . . . . 5 VAL CB . 25632 1 48 . 1 1 10 10 VAL N N 15 129.690 0.044 . . . . . . 5 VAL N . 25632 1 49 . 1 1 11 11 SER H H 1 8.668 0.003 . . . . . . 6 SER HN . 25632 1 50 . 1 1 11 11 SER HA H 1 4.372 0.003 . . . . . . 6 SER HA . 25632 1 51 . 1 1 11 11 SER HB2 H 1 3.794 0.002 . . . . . . 6 SER QB . 25632 1 52 . 1 1 11 11 SER HB3 H 1 3.794 0.002 . . . . . . 6 SER QB . 25632 1 53 . 1 1 11 11 SER C C 13 171.570 0.000 . . . . . . 6 SER CO . 25632 1 54 . 1 1 11 11 SER CA C 13 56.089 0.065 . . . . . . 6 SER CA . 25632 1 55 . 1 1 11 11 SER CB C 13 60.592 0.014 . . . . . . 6 SER CB . 25632 1 56 . 1 1 11 11 SER N N 15 120.903 0.069 . . . . . . 6 SER N . 25632 1 57 . 1 1 12 12 THR H H 1 7.407 0.003 . . . . . . 7 THR HN . 25632 1 58 . 1 1 12 12 THR HA H 1 4.934 0.001 . . . . . . 7 THR HA . 25632 1 59 . 1 1 12 12 THR HG21 H 1 1.278 0.006 . . . . . . 7 THR QG2 . 25632 1 60 . 1 1 12 12 THR HG22 H 1 1.278 0.006 . . . . . . 7 THR QG2 . 25632 1 61 . 1 1 12 12 THR HG23 H 1 1.278 0.006 . . . . . . 7 THR QG2 . 25632 1 62 . 1 1 12 12 THR CA C 13 57.538 0.000 . . . . . . 7 THR CA . 25632 1 63 . 1 1 12 12 THR CB C 13 69.909 0.000 . . . . . . 7 THR CB . 25632 1 64 . 1 1 12 12 THR N N 15 116.484 0.054 . . . . . . 7 THR N . 25632 1 65 . 1 1 13 13 GLN HG2 H 1 2.436 0.000 . . . . . . 8 GLN QG . 25632 1 66 . 1 1 13 13 GLN HG3 H 1 2.436 0.000 . . . . . . 8 GLN QG . 25632 1 67 . 1 1 13 13 GLN C C 13 173.823 0.000 . . . . . . 8 GLN CO . 25632 1 68 . 1 1 13 13 GLN CA C 13 55.613 0.000 . . . . . . 8 GLN CA . 25632 1 69 . 1 1 13 13 GLN CB C 13 25.848 0.000 . . . . . . 8 GLN CB . 25632 1 70 . 1 1 14 14 ARG H H 1 8.035 0.005 . . . . . . 9 ARG HN . 25632 1 71 . 1 1 14 14 ARG HA H 1 4.535 0.000 . . . . . . 9 ARG HA . 25632 1 72 . 1 1 14 14 ARG HB2 H 1 2.129 0.003 . . . . . . 9 ARG QB . 25632 1 73 . 1 1 14 14 ARG HB3 H 1 2.129 0.003 . . . . . . 9 ARG QB . 25632 1 74 . 1 1 14 14 ARG HG2 H 1 1.642 0.001 . . . . . . 9 ARG HG2 . 25632 1 75 . 1 1 14 14 ARG HG3 H 1 1.558 0.003 . . . . . . 9 ARG HG3 . 25632 1 76 . 1 1 14 14 ARG HD2 H 1 3.219 0.000 . . . . . . 9 ARG HD2 . 25632 1 77 . 1 1 14 14 ARG HD3 H 1 2.937 0.000 . . . . . . 9 ARG HD3 . 25632 1 78 . 1 1 14 14 ARG C C 13 171.934 0.000 . . . . . . 9 ARG CO . 25632 1 79 . 1 1 14 14 ARG CA C 13 52.568 0.099 . . . . . . 9 ARG CA . 25632 1 80 . 1 1 14 14 ARG CB C 13 28.330 0.112 . . . . . . 9 ARG CB . 25632 1 81 . 1 1 14 14 ARG N N 15 116.473 0.048 . . . . . . 9 ARG N . 25632 1 82 . 1 1 15 15 GLY H H 1 7.351 0.004 . . . . . . 10 GLY HN . 25632 1 83 . 1 1 15 15 GLY HA2 H 1 4.529 0.000 . . . . . . 10 GLY HA2 . 25632 1 84 . 1 1 15 15 GLY HA3 H 1 3.908 0.000 . . . . . . 10 GLY HA3 . 25632 1 85 . 1 1 15 15 GLY CA C 13 41.206 0.000 . . . . . . 10 GLY CA . 25632 1 86 . 1 1 15 15 GLY N N 15 108.317 0.082 . . . . . . 10 GLY N . 25632 1 87 . 1 1 16 16 PRO HA H 1 5.126 0.004 . . . . . . 11 PRO HA . 25632 1 88 . 1 1 16 16 PRO HD2 H 1 3.908 0.000 . . . . . . 11 PRO HD2 . 25632 1 89 . 1 1 16 16 PRO HD3 H 1 3.598 0.002 . . . . . . 11 PRO HD3 . 25632 1 90 . 1 1 16 16 PRO C C 13 174.645 0.000 . . . . . . 11 PRO CO . 25632 1 91 . 1 1 17 17 VAL H H 1 8.845 0.007 . . . . . . 12 VAL HN . 25632 1 92 . 1 1 17 17 VAL HA H 1 4.814 0.001 . . . . . . 12 VAL HA . 25632 1 93 . 1 1 17 17 VAL HB H 1 2.125 0.000 . . . . . . 12 VAL HB . 25632 1 94 . 1 1 17 17 VAL HG11 H 1 0.913 0.008 . . . . . . 12 VAL QG1 . 25632 1 95 . 1 1 17 17 VAL HG12 H 1 0.913 0.008 . . . . . . 12 VAL QG1 . 25632 1 96 . 1 1 17 17 VAL HG13 H 1 0.913 0.008 . . . . . . 12 VAL QG1 . 25632 1 97 . 1 1 17 17 VAL HG21 H 1 0.821 0.010 . . . . . . 12 VAL QG2 . 25632 1 98 . 1 1 17 17 VAL HG22 H 1 0.821 0.010 . . . . . . 12 VAL QG2 . 25632 1 99 . 1 1 17 17 VAL HG23 H 1 0.821 0.010 . . . . . . 12 VAL QG2 . 25632 1 100 . 1 1 17 17 VAL C C 13 170.232 0.000 . . . . . . 12 VAL CO . 25632 1 101 . 1 1 17 17 VAL CA C 13 56.062 0.115 . . . . . . 12 VAL CA . 25632 1 102 . 1 1 17 17 VAL CB C 13 32.332 0.147 . . . . . . 12 VAL CB . 25632 1 103 . 1 1 17 17 VAL N N 15 113.268 0.064 . . . . . . 12 VAL N . 25632 1 104 . 1 1 18 18 TYR H H 1 9.297 0.002 . . . . . . 13 TYR HN . 25632 1 105 . 1 1 18 18 TYR HA H 1 5.254 0.002 . . . . . . 13 TYR HA . 25632 1 106 . 1 1 18 18 TYR HB2 H 1 2.697 0.006 . . . . . . 13 TYR QB . 25632 1 107 . 1 1 18 18 TYR HB3 H 1 2.697 0.006 . . . . . . 13 TYR QB . 25632 1 108 . 1 1 18 18 TYR C C 13 172.439 0.000 . . . . . . 13 TYR CO . 25632 1 109 . 1 1 18 18 TYR CA C 13 53.806 0.000 . . . . . . 13 TYR CA . 25632 1 110 . 1 1 18 18 TYR CB C 13 37.538 0.000 . . . . . . 13 TYR CB . 25632 1 111 . 1 1 18 18 TYR N N 15 125.816 0.076 . . . . . . 13 TYR N . 25632 1 112 . 1 1 19 19 ILE H H 1 7.840 0.003 . . . . . . 14 ILE HN . 25632 1 113 . 1 1 19 19 ILE HA H 1 4.889 0.003 . . . . . . 14 ILE HA . 25632 1 114 . 1 1 19 19 ILE HB H 1 1.696 0.004 . . . . . . 14 ILE HB . 25632 1 115 . 1 1 19 19 ILE HG12 H 1 1.497 0.004 . . . . . . 14 ILE HG12 . 25632 1 116 . 1 1 19 19 ILE HG13 H 1 0.854 0.008 . . . . . . 14 ILE HG13 . 25632 1 117 . 1 1 19 19 ILE HG21 H 1 0.725 0.015 . . . . . . 14 ILE QG2 . 25632 1 118 . 1 1 19 19 ILE HG22 H 1 0.725 0.015 . . . . . . 14 ILE QG2 . 25632 1 119 . 1 1 19 19 ILE HG23 H 1 0.725 0.015 . . . . . . 14 ILE QG2 . 25632 1 120 . 1 1 19 19 ILE HD11 H 1 0.135 0.004 . . . . . . 14 ILE QD1 . 25632 1 121 . 1 1 19 19 ILE HD12 H 1 0.135 0.004 . . . . . . 14 ILE QD1 . 25632 1 122 . 1 1 19 19 ILE HD13 H 1 0.135 0.004 . . . . . . 14 ILE QD1 . 25632 1 123 . 1 1 19 19 ILE C C 13 171.359 0.000 . . . . . . 14 ILE CO . 25632 1 124 . 1 1 19 19 ILE CA C 13 56.400 0.000 . . . . . . 14 ILE CA . 25632 1 125 . 1 1 19 19 ILE CB C 13 39.815 0.000 . . . . . . 14 ILE CB . 25632 1 126 . 1 1 19 19 ILE N N 15 116.485 0.033 . . . . . . 14 ILE N . 25632 1 127 . 1 1 20 20 GLY H H 1 7.610 0.004 . . . . . . 15 GLY HN . 25632 1 128 . 1 1 20 20 GLY HA2 H 1 4.129 0.007 . . . . . . 15 GLY HA2 . 25632 1 129 . 1 1 20 20 GLY HA3 H 1 3.606 0.002 . . . . . . 15 GLY HA3 . 25632 1 130 . 1 1 20 20 GLY C C 13 169.880 0.000 . . . . . . 15 GLY CO . 25632 1 131 . 1 1 20 20 GLY CA C 13 40.526 0.028 . . . . . . 15 GLY CA . 25632 1 132 . 1 1 20 20 GLY N N 15 110.867 0.050 . . . . . . 15 GLY N . 25632 1 133 . 1 1 21 21 GLU H H 1 8.160 0.000 . . . . . . 16 GLU HN . 25632 1 134 . 1 1 21 21 GLU HA H 1 4.272 0.000 . . . . . . 16 GLU HA . 25632 1 135 . 1 1 21 21 GLU HB2 H 1 1.862 0.002 . . . . . . 16 GLU HB2 . 25632 1 136 . 1 1 21 21 GLU HB3 H 1 1.772 0.005 . . . . . . 16 GLU HB3 . 25632 1 137 . 1 1 21 21 GLU HG2 H 1 2.163 0.007 . . . . . . 16 GLU QG . 25632 1 138 . 1 1 21 21 GLU HG3 H 1 2.163 0.007 . . . . . . 16 GLU QG . 25632 1 139 . 1 1 21 21 GLU C C 13 174.152 0.000 . . . . . . 16 GLU CO . 25632 1 140 . 1 1 21 21 GLU CA C 13 53.759 0.000 . . . . . . 16 GLU CA . 25632 1 141 . 1 1 21 21 GLU CB C 13 26.764 0.000 . . . . . . 16 GLU CB . 25632 1 142 . 1 1 21 21 GLU N N 15 119.050 0.035 . . . . . . 16 GLU N . 25632 1 143 . 1 1 22 22 LEU H H 1 8.706 0.006 . . . . . . 17 LEU HN . 25632 1 144 . 1 1 22 22 LEU HA H 1 4.069 0.000 . . . . . . 17 LEU HA . 25632 1 145 . 1 1 22 22 LEU HB2 H 1 1.874 0.000 . . . . . . 17 LEU QB . 25632 1 146 . 1 1 22 22 LEU HB3 H 1 1.874 0.000 . . . . . . 17 LEU QB . 25632 1 147 . 1 1 22 22 LEU HG H 1 1.722 0.000 . . . . . . 17 LEU HG . 25632 1 148 . 1 1 22 22 LEU HD11 H 1 0.755 0.003 . . . . . . 17 LEU QD1 . 25632 1 149 . 1 1 22 22 LEU HD12 H 1 0.755 0.003 . . . . . . 17 LEU QD1 . 25632 1 150 . 1 1 22 22 LEU HD13 H 1 0.755 0.003 . . . . . . 17 LEU QD1 . 25632 1 151 . 1 1 22 22 LEU HD21 H 1 0.207 0.001 . . . . . . 17 LEU QD2 . 25632 1 152 . 1 1 22 22 LEU HD22 H 1 0.207 0.001 . . . . . . 17 LEU QD2 . 25632 1 153 . 1 1 22 22 LEU HD23 H 1 0.207 0.001 . . . . . . 17 LEU QD2 . 25632 1 154 . 1 1 22 22 LEU CA C 13 50.139 0.000 . . . . . . 17 LEU CA . 25632 1 155 . 1 1 22 22 LEU CB C 13 37.933 0.000 . . . . . . 17 LEU CB . 25632 1 156 . 1 1 22 22 LEU N N 15 125.638 0.032 . . . . . . 17 LEU N . 25632 1 157 . 1 1 24 24 GLN HB2 H 1 2.115 0.008 . . . . . . 19 GLN QB . 25632 1 158 . 1 1 24 24 GLN HB3 H 1 2.115 0.008 . . . . . . 19 GLN QB . 25632 1 159 . 1 1 24 24 GLN HG2 H 1 2.534 0.013 . . . . . . 19 GLN QG . 25632 1 160 . 1 1 24 24 GLN HG3 H 1 2.534 0.013 . . . . . . 19 GLN QG . 25632 1 161 . 1 1 24 24 GLN C C 13 173.201 0.000 . . . . . . 19 GLN CO . 25632 1 162 . 1 1 24 24 GLN CA C 13 56.494 0.000 . . . . . . 19 GLN CA . 25632 1 163 . 1 1 24 24 GLN CB C 13 25.625 0.000 . . . . . . 19 GLN CB . 25632 1 164 . 1 1 25 25 ASP H H 1 8.376 0.006 . . . . . . 20 ASP HN . 25632 1 165 . 1 1 25 25 ASP HA H 1 4.472 0.003 . . . . . . 20 ASP HA . 25632 1 166 . 1 1 25 25 ASP HB2 H 1 2.867 0.007 . . . . . . 20 ASP QB . 25632 1 167 . 1 1 25 25 ASP HB3 H 1 2.867 0.007 . . . . . . 20 ASP QB . 25632 1 168 . 1 1 25 25 ASP C C 13 172.967 0.000 . . . . . . 20 ASP CO . 25632 1 169 . 1 1 25 25 ASP CA C 13 50.988 0.098 . . . . . . 20 ASP CA . 25632 1 170 . 1 1 25 25 ASP CB C 13 38.162 0.046 . . . . . . 20 ASP CB . 25632 1 171 . 1 1 25 25 ASP N N 15 112.321 0.032 . . . . . . 20 ASP N . 25632 1 172 . 1 1 26 26 PHE H H 1 7.228 0.004 . . . . . . 21 PHE HN . 25632 1 173 . 1 1 26 26 PHE HA H 1 4.095 0.004 . . . . . . 21 PHE HA . 25632 1 174 . 1 1 26 26 PHE HB2 H 1 2.986 0.003 . . . . . . 21 PHE HB2 . 25632 1 175 . 1 1 26 26 PHE HB3 H 1 2.892 0.004 . . . . . . 21 PHE HB3 . 25632 1 176 . 1 1 26 26 PHE C C 13 173.037 0.000 . . . . . . 21 PHE CO . 25632 1 177 . 1 1 26 26 PHE CA C 13 57.791 0.076 . . . . . . 21 PHE CA . 25632 1 178 . 1 1 26 26 PHE CB C 13 37.517 0.120 . . . . . . 21 PHE CB . 25632 1 179 . 1 1 26 26 PHE N N 15 122.586 0.070 . . . . . . 21 PHE N . 25632 1 180 . 1 1 27 27 LEU H H 1 9.212 0.006 . . . . . . 22 LEU HN . 25632 1 181 . 1 1 27 27 LEU HA H 1 3.402 0.001 . . . . . . 22 LEU HA . 25632 1 182 . 1 1 27 27 LEU HB2 H 1 1.813 0.000 . . . . . . 22 LEU QB . 25632 1 183 . 1 1 27 27 LEU HB3 H 1 1.813 0.000 . . . . . . 22 LEU QB . 25632 1 184 . 1 1 27 27 LEU HG H 1 1.651 0.000 . . . . . . 22 LEU HG . 25632 1 185 . 1 1 27 27 LEU HD11 H 1 1.002 0.002 . . . . . . 22 LEU QD1 . 25632 1 186 . 1 1 27 27 LEU HD12 H 1 1.002 0.002 . . . . . . 22 LEU QD1 . 25632 1 187 . 1 1 27 27 LEU HD13 H 1 1.002 0.002 . . . . . . 22 LEU QD1 . 25632 1 188 . 1 1 27 27 LEU HD21 H 1 0.844 0.001 . . . . . . 22 LEU HD21 . 25632 1 189 . 1 1 27 27 LEU HD22 H 1 0.719 0.001 . . . . . . 22 LEU HD22 . 25632 1 190 . 1 1 27 27 LEU HD23 H 1 0.633 0.003 . . . . . . 22 LEU HD23 . 25632 1 191 . 1 1 27 27 LEU C C 13 170.643 0.000 . . . . . . 22 LEU CO . 25632 1 192 . 1 1 27 27 LEU CA C 13 53.372 0.000 . . . . . . 22 LEU CA . 25632 1 193 . 1 1 27 27 LEU CB C 13 36.862 0.157 . . . . . . 22 LEU CB . 25632 1 194 . 1 1 27 27 LEU N N 15 125.387 0.028 . . . . . . 22 LEU N . 25632 1 195 . 1 1 28 28 ARG H H 1 7.470 0.009 . . . . . . 23 ARG HN . 25632 1 196 . 1 1 28 28 ARG HA H 1 4.611 0.001 . . . . . . 23 ARG HA . 25632 1 197 . 1 1 28 28 ARG HB2 H 1 1.760 0.000 . . . . . . 23 ARG QB . 25632 1 198 . 1 1 28 28 ARG HB3 H 1 1.760 0.000 . . . . . . 23 ARG QB . 25632 1 199 . 1 1 28 28 ARG HG2 H 1 1.608 0.002 . . . . . . 23 ARG QG . 25632 1 200 . 1 1 28 28 ARG HG3 H 1 1.608 0.002 . . . . . . 23 ARG QG . 25632 1 201 . 1 1 28 28 ARG HD2 H 1 3.306 0.002 . . . . . . 23 ARG HD2 . 25632 1 202 . 1 1 28 28 ARG HD3 H 1 3.062 0.001 . . . . . . 23 ARG HD3 . 25632 1 203 . 1 1 28 28 ARG C C 13 173.225 0.000 . . . . . . 23 ARG CO . 25632 1 204 . 1 1 28 28 ARG CA C 13 51.880 0.001 . . . . . . 23 ARG CA . 25632 1 205 . 1 1 28 28 ARG CB C 13 31.029 0.064 . . . . . . 23 ARG CB . 25632 1 206 . 1 1 28 28 ARG N N 15 114.125 0.013 . . . . . . 23 ARG N . 25632 1 207 . 1 1 29 29 ILE H H 1 8.885 0.006 . . . . . . 24 ILE HN . 25632 1 208 . 1 1 29 29 ILE HA H 1 4.172 0.002 . . . . . . 24 ILE HA . 25632 1 209 . 1 1 29 29 ILE HB H 1 1.772 0.002 . . . . . . 24 ILE HB . 25632 1 210 . 1 1 29 29 ILE HG12 H 1 1.393 0.009 . . . . . . 24 ILE HG12 . 25632 1 211 . 1 1 29 29 ILE HG13 H 1 1.239 0.004 . . . . . . 24 ILE HG13 . 25632 1 212 . 1 1 29 29 ILE HG21 H 1 0.923 0.004 . . . . . . 24 ILE QG2 . 25632 1 213 . 1 1 29 29 ILE HG22 H 1 0.923 0.004 . . . . . . 24 ILE QG2 . 25632 1 214 . 1 1 29 29 ILE HG23 H 1 0.923 0.004 . . . . . . 24 ILE QG2 . 25632 1 215 . 1 1 29 29 ILE HD11 H 1 0.782 0.003 . . . . . . 24 ILE QD1 . 25632 1 216 . 1 1 29 29 ILE HD12 H 1 0.782 0.003 . . . . . . 24 ILE QD1 . 25632 1 217 . 1 1 29 29 ILE HD13 H 1 0.782 0.003 . . . . . . 24 ILE QD1 . 25632 1 218 . 1 1 29 29 ILE C C 13 173.741 0.000 . . . . . . 24 ILE CO . 25632 1 219 . 1 1 29 29 ILE CA C 13 58.208 0.037 . . . . . . 24 ILE CA . 25632 1 220 . 1 1 29 29 ILE CB C 13 35.697 0.034 . . . . . . 24 ILE CB . 25632 1 221 . 1 1 29 29 ILE N N 15 120.895 0.055 . . . . . . 24 ILE N . 25632 1 222 . 1 1 30 30 THR H H 1 8.477 0.005 . . . . . . 25 THR HN . 25632 1 223 . 1 1 30 30 THR HA H 1 4.647 0.000 . . . . . . 25 THR HA . 25632 1 224 . 1 1 30 30 THR CA C 13 57.599 0.000 . . . . . . 25 THR CA . 25632 1 225 . 1 1 30 30 THR CB C 13 67.269 0.000 . . . . . . 25 THR CB . 25632 1 226 . 1 1 30 30 THR N N 15 123.198 0.036 . . . . . . 25 THR N . 25632 1 227 . 1 1 31 31 PRO HA H 1 4.493 0.000 . . . . . . 26 PRO HA . 25632 1 228 . 1 1 31 31 PRO HB2 H 1 2.314 0.000 . . . . . . 26 PRO QB . 25632 1 229 . 1 1 31 31 PRO HB3 H 1 2.314 0.000 . . . . . . 26 PRO QB . 25632 1 230 . 1 1 31 31 PRO HG2 H 1 2.044 0.004 . . . . . . 26 PRO HG2 . 25632 1 231 . 1 1 31 31 PRO HG3 H 1 1.919 0.006 . . . . . . 26 PRO HG3 . 25632 1 232 . 1 1 31 31 PRO HD2 H 1 3.899 0.001 . . . . . . 26 PRO HD2 . 25632 1 233 . 1 1 31 31 PRO HD3 H 1 3.730 0.002 . . . . . . 26 PRO HD3 . 25632 1 234 . 1 1 31 31 PRO C C 13 174.452 0.005 . . . . . . 26 PRO CO . 25632 1 235 . 1 1 31 31 PRO CA C 13 60.456 0.087 . . . . . . 26 PRO CA . 25632 1 236 . 1 1 31 31 PRO CB C 13 29.405 0.037 . . . . . . 26 PRO CB . 25632 1 237 . 1 1 32 32 THR H H 1 8.335 0.004 . . . . . . 27 THR HN . 25632 1 238 . 1 1 32 32 THR HA H 1 4.263 0.000 . . . . . . 27 THR HA . 25632 1 239 . 1 1 32 32 THR HG21 H 1 1.239 0.002 . . . . . . 27 THR QG2 . 25632 1 240 . 1 1 32 32 THR HG22 H 1 1.239 0.002 . . . . . . 27 THR QG2 . 25632 1 241 . 1 1 32 32 THR HG23 H 1 1.239 0.002 . . . . . . 27 THR QG2 . 25632 1 242 . 1 1 32 32 THR C C 13 172.202 0.049 . . . . . . 27 THR CO . 25632 1 243 . 1 1 32 32 THR CA C 13 59.504 0.018 . . . . . . 27 THR CA . 25632 1 244 . 1 1 32 32 THR CB C 13 67.503 0.089 . . . . . . 27 THR CB . 25632 1 245 . 1 1 32 32 THR N N 15 115.094 0.067 . . . . . . 27 THR N . 25632 1 246 . 1 1 33 33 GLN H H 1 8.630 0.007 . . . . . . 28 GLN HN . 25632 1 247 . 1 1 33 33 GLN HA H 1 4.267 0.000 . . . . . . 28 GLN HA . 25632 1 248 . 1 1 33 33 GLN HB2 H 1 2.087 0.000 . . . . . . 28 GLN HB2 . 25632 1 249 . 1 1 33 33 GLN HB3 H 1 2.018 0.000 . . . . . . 28 GLN HB3 . 25632 1 250 . 1 1 33 33 GLN HG2 H 1 2.375 0.000 . . . . . . 28 GLN QG . 25632 1 251 . 1 1 33 33 GLN HG3 H 1 2.375 0.000 . . . . . . 28 GLN QG . 25632 1 252 . 1 1 33 33 GLN C C 13 173.772 0.000 . . . . . . 28 GLN CO . 25632 1 253 . 1 1 33 33 GLN CA C 13 53.766 0.000 . . . . . . 28 GLN CA . 25632 1 254 . 1 1 33 33 GLN CB C 13 26.110 0.000 . . . . . . 28 GLN CB . 25632 1 255 . 1 1 33 33 GLN N N 15 122.489 0.040 . . . . . . 28 GLN N . 25632 1 256 . 1 1 34 34 GLN HA H 1 4.256 0.000 . . . . . . 29 GLN HA . 25632 1 257 . 1 1 34 34 GLN HB2 H 1 2.070 0.000 . . . . . . 29 GLN HB2 . 25632 1 258 . 1 1 34 34 GLN HB3 H 1 1.993 0.000 . . . . . . 29 GLN HB3 . 25632 1 259 . 1 1 34 34 GLN HG2 H 1 2.378 0.000 . . . . . . 29 GLN QG . 25632 1 260 . 1 1 34 34 GLN HG3 H 1 2.378 0.000 . . . . . . 29 GLN QG . 25632 1 261 . 1 1 34 34 GLN N N 15 121.081 0.000 . . . . . . 29 GLN N . 25632 1 262 . 1 1 35 35 GLN H H 1 8.438 0.000 . . . . . . 30 GLN HN . 25632 1 263 . 1 1 36 36 ARG HB2 H 1 1.807 0.000 . . . . . . 31 ARG QB . 25632 1 264 . 1 1 36 36 ARG HB3 H 1 1.807 0.000 . . . . . . 31 ARG QB . 25632 1 265 . 1 1 36 36 ARG HG2 H 1 1.637 0.000 . . . . . . 31 ARG QG . 25632 1 266 . 1 1 36 36 ARG HG3 H 1 1.637 0.000 . . . . . . 31 ARG QG . 25632 1 267 . 1 1 37 37 GLN H H 1 8.388 0.003 . . . . . . 32 GLN HN . 25632 1 268 . 1 1 37 37 GLN HA H 1 4.249 0.002 . . . . . . 32 GLN HA . 25632 1 269 . 1 1 37 37 GLN HB2 H 1 2.063 0.000 . . . . . . 32 GLN QB . 25632 1 270 . 1 1 37 37 GLN HB3 H 1 2.063 0.000 . . . . . . 32 GLN QB . 25632 1 271 . 1 1 37 37 GLN HG2 H 1 2.374 0.001 . . . . . . 32 GLN QG . 25632 1 272 . 1 1 37 37 GLN HG3 H 1 2.374 0.001 . . . . . . 32 GLN QG . 25632 1 273 . 1 1 37 37 GLN C C 13 173.639 0.015 . . . . . . 32 GLN CO . 25632 1 274 . 1 1 37 37 GLN CA C 13 53.771 0.035 . . . . . . 32 GLN CA . 25632 1 275 . 1 1 37 37 GLN CB C 13 26.409 0.003 . . . . . . 32 GLN CB . 25632 1 276 . 1 1 37 37 GLN N N 15 121.700 0.000 . . . . . . 32 GLN N . 25632 1 277 . 1 1 38 38 VAL H H 1 8.106 0.006 . . . . . . 33 VAL HN . 25632 1 278 . 1 1 38 38 VAL HA H 1 4.034 0.002 . . . . . . 33 VAL HA . 25632 1 279 . 1 1 38 38 VAL HB H 1 2.071 0.000 . . . . . . 33 VAL HB . 25632 1 280 . 1 1 38 38 VAL HG11 H 1 0.950 0.007 . . . . . . 33 VAL QQG . 25632 1 281 . 1 1 38 38 VAL HG12 H 1 0.950 0.007 . . . . . . 33 VAL QQG . 25632 1 282 . 1 1 38 38 VAL HG13 H 1 0.950 0.007 . . . . . . 33 VAL QQG . 25632 1 283 . 1 1 38 38 VAL HG21 H 1 0.950 0.007 . . . . . . 33 VAL QQG . 25632 1 284 . 1 1 38 38 VAL HG22 H 1 0.950 0.007 . . . . . . 33 VAL QQG . 25632 1 285 . 1 1 38 38 VAL HG23 H 1 0.950 0.007 . . . . . . 33 VAL QQG . 25632 1 286 . 1 1 38 38 VAL C C 13 173.898 0.031 . . . . . . 33 VAL CO . 25632 1 287 . 1 1 38 38 VAL CA C 13 60.799 0.089 . . . . . . 33 VAL CA . 25632 1 288 . 1 1 38 38 VAL CB C 13 29.696 0.051 . . . . . . 33 VAL CB . 25632 1 289 . 1 1 38 38 VAL N N 15 120.952 0.043 . . . . . . 33 VAL N . 25632 1 290 . 1 1 39 39 GLN H H 1 8.289 0.005 . . . . . . 34 GLN HN . 25632 1 291 . 1 1 39 39 GLN HA H 1 4.309 0.005 . . . . . . 34 GLN HA . 25632 1 292 . 1 1 39 39 GLN HB2 H 1 2.057 0.001 . . . . . . 34 GLN QB . 25632 1 293 . 1 1 39 39 GLN HB3 H 1 2.057 0.001 . . . . . . 34 GLN QB . 25632 1 294 . 1 1 39 39 GLN HG2 H 1 2.369 0.006 . . . . . . 34 GLN QG . 25632 1 295 . 1 1 39 39 GLN HG3 H 1 2.369 0.006 . . . . . . 34 GLN QG . 25632 1 296 . 1 1 39 39 GLN C C 13 173.739 0.026 . . . . . . 34 GLN CO . 25632 1 297 . 1 1 39 39 GLN CA C 13 53.732 0.046 . . . . . . 34 GLN CA . 25632 1 298 . 1 1 39 39 GLN CB C 13 26.372 0.068 . . . . . . 34 GLN CB . 25632 1 299 . 1 1 39 39 GLN N N 15 123.254 0.036 . . . . . . 34 GLN N . 25632 1 300 . 1 1 40 40 LEU H H 1 8.317 0.005 . . . . . . 35 LEU HN . 25632 1 301 . 1 1 40 40 LEU HA H 1 4.298 0.000 . . . . . . 35 LEU HA . 25632 1 302 . 1 1 40 40 LEU HB2 H 1 1.673 0.008 . . . . . . 35 LEU QB . 25632 1 303 . 1 1 40 40 LEU HB3 H 1 1.673 0.008 . . . . . . 35 LEU QB . 25632 1 304 . 1 1 40 40 LEU HG H 1 1.564 0.000 . . . . . . 35 LEU HG . 25632 1 305 . 1 1 40 40 LEU HD11 H 1 0.876 0.004 . . . . . . 35 LEU QQD . 25632 1 306 . 1 1 40 40 LEU HD12 H 1 0.876 0.004 . . . . . . 35 LEU QQD . 25632 1 307 . 1 1 40 40 LEU HD13 H 1 0.876 0.004 . . . . . . 35 LEU QQD . 25632 1 308 . 1 1 40 40 LEU HD21 H 1 0.876 0.004 . . . . . . 35 LEU QQD . 25632 1 309 . 1 1 40 40 LEU HD22 H 1 0.876 0.004 . . . . . . 35 LEU QQD . 25632 1 310 . 1 1 40 40 LEU HD23 H 1 0.876 0.004 . . . . . . 35 LEU QQD . 25632 1 311 . 1 1 40 40 LEU C C 13 175.147 0.051 . . . . . . 35 LEU CO . 25632 1 312 . 1 1 40 40 LEU CA C 13 53.541 0.055 . . . . . . 35 LEU CA . 25632 1 313 . 1 1 40 40 LEU CB C 13 39.603 0.072 . . . . . . 35 LEU CB . 25632 1 314 . 1 1 40 40 LEU N N 15 123.751 0.037 . . . . . . 35 LEU N . 25632 1 315 . 1 1 41 41 ASP H H 1 8.401 0.004 . . . . . . 36 ASP HN . 25632 1 316 . 1 1 41 41 ASP HA H 1 4.542 0.002 . . . . . . 36 ASP HA . 25632 1 317 . 1 1 41 41 ASP HB2 H 1 2.694 0.005 . . . . . . 36 ASP QB . 25632 1 318 . 1 1 41 41 ASP HB3 H 1 2.694 0.005 . . . . . . 36 ASP QB . 25632 1 319 . 1 1 41 41 ASP C C 13 174.118 0.043 . . . . . . 36 ASP CO . 25632 1 320 . 1 1 41 41 ASP CA C 13 52.137 0.068 . . . . . . 36 ASP CA . 25632 1 321 . 1 1 41 41 ASP CB C 13 38.240 0.110 . . . . . . 36 ASP CB . 25632 1 322 . 1 1 41 41 ASP N N 15 121.155 0.103 . . . . . . 36 ASP N . 25632 1 323 . 1 1 42 42 ALA H H 1 8.220 0.006 . . . . . . 37 ALA HN . 25632 1 324 . 1 1 42 42 ALA HA H 1 4.223 0.000 . . . . . . 37 ALA HA . 25632 1 325 . 1 1 42 42 ALA HB1 H 1 1.433 0.001 . . . . . . 37 ALA QB . 25632 1 326 . 1 1 42 42 ALA HB2 H 1 1.433 0.001 . . . . . . 37 ALA QB . 25632 1 327 . 1 1 42 42 ALA HB3 H 1 1.433 0.001 . . . . . . 37 ALA QB . 25632 1 328 . 1 1 42 42 ALA C C 13 176.195 0.017 . . . . . . 37 ALA CO . 25632 1 329 . 1 1 42 42 ALA CA C 13 51.291 0.168 . . . . . . 37 ALA CA . 25632 1 330 . 1 1 42 42 ALA CB C 13 15.878 0.089 . . . . . . 37 ALA CB . 25632 1 331 . 1 1 42 42 ALA N N 15 124.188 0.071 . . . . . . 37 ALA N . 25632 1 332 . 1 1 43 43 GLN H H 1 8.233 0.006 . . . . . . 38 GLN HN . 25632 1 333 . 1 1 43 43 GLN HA H 1 4.215 0.000 . . . . . . 38 GLN HA . 25632 1 334 . 1 1 43 43 GLN HB2 H 1 2.136 0.001 . . . . . . 38 GLN HB2 . 25632 1 335 . 1 1 43 43 GLN HB3 H 1 2.072 0.006 . . . . . . 38 GLN HB3 . 25632 1 336 . 1 1 43 43 GLN HG2 H 1 2.397 0.002 . . . . . . 38 GLN QG . 25632 1 337 . 1 1 43 43 GLN HG3 H 1 2.397 0.002 . . . . . . 38 GLN QG . 25632 1 338 . 1 1 43 43 GLN C C 13 174.283 0.050 . . . . . . 38 GLN CO . 25632 1 339 . 1 1 43 43 GLN CA C 13 54.215 0.051 . . . . . . 38 GLN CA . 25632 1 340 . 1 1 43 43 GLN CB C 13 26.131 0.018 . . . . . . 38 GLN CB . 25632 1 341 . 1 1 43 43 GLN N N 15 118.170 0.022 . . . . . . 38 GLN N . 25632 1 342 . 1 1 44 44 ALA H H 1 8.092 0.004 . . . . . . 39 ALA HN . 25632 1 343 . 1 1 44 44 ALA HA H 1 4.216 0.000 . . . . . . 39 ALA HA . 25632 1 344 . 1 1 44 44 ALA HB1 H 1 1.438 0.000 . . . . . . 39 ALA QB . 25632 1 345 . 1 1 44 44 ALA HB2 H 1 1.438 0.000 . . . . . . 39 ALA QB . 25632 1 346 . 1 1 44 44 ALA HB3 H 1 1.438 0.000 . . . . . . 39 ALA QB . 25632 1 347 . 1 1 44 44 ALA C C 13 175.898 0.046 . . . . . . 39 ALA CO . 25632 1 348 . 1 1 44 44 ALA CA C 13 50.840 0.011 . . . . . . 39 ALA CA . 25632 1 349 . 1 1 44 44 ALA CB C 13 15.836 0.163 . . . . . . 39 ALA CB . 25632 1 350 . 1 1 44 44 ALA N N 15 123.959 0.059 . . . . . . 39 ALA N . 25632 1 351 . 1 1 45 45 ALA H H 1 8.131 0.010 . . . . . . 40 ALA HN . 25632 1 352 . 1 1 45 45 ALA HA H 1 4.217 0.000 . . . . . . 40 ALA HA . 25632 1 353 . 1 1 45 45 ALA HB1 H 1 1.426 0.000 . . . . . . 40 ALA QB . 25632 1 354 . 1 1 45 45 ALA HB2 H 1 1.426 0.000 . . . . . . 40 ALA QB . 25632 1 355 . 1 1 45 45 ALA HB3 H 1 1.426 0.000 . . . . . . 40 ALA QB . 25632 1 356 . 1 1 45 45 ALA C C 13 175.945 0.041 . . . . . . 40 ALA CO . 25632 1 357 . 1 1 45 45 ALA CA C 13 50.579 0.123 . . . . . . 40 ALA CA . 25632 1 358 . 1 1 45 45 ALA CB C 13 15.831 0.093 . . . . . . 40 ALA CB . 25632 1 359 . 1 1 45 45 ALA N N 15 121.646 0.080 . . . . . . 40 ALA N . 25632 1 360 . 1 1 46 46 GLN H H 1 8.085 0.003 . . . . . . 41 GLN HN . 25632 1 361 . 1 1 46 46 GLN HA H 1 4.223 0.000 . . . . . . 41 GLN HA . 25632 1 362 . 1 1 46 46 GLN HB2 H 1 2.131 0.000 . . . . . . 41 GLN HB2 . 25632 1 363 . 1 1 46 46 GLN HB3 H 1 2.042 0.000 . . . . . . 41 GLN HB3 . 25632 1 364 . 1 1 46 46 GLN HG2 H 1 2.403 0.000 . . . . . . 41 GLN QG . 25632 1 365 . 1 1 46 46 GLN HG3 H 1 2.403 0.000 . . . . . . 41 GLN QG . 25632 1 366 . 1 1 46 46 GLN C C 13 173.838 0.032 . . . . . . 41 GLN CO . 25632 1 367 . 1 1 46 46 GLN CA C 13 53.970 0.000 . . . . . . 41 GLN CA . 25632 1 368 . 1 1 46 46 GLN CB C 13 26.423 0.012 . . . . . . 41 GLN CB . 25632 1 369 . 1 1 46 46 GLN N N 15 118.411 0.059 . . . . . . 41 GLN N . 25632 1 370 . 1 1 47 47 GLN H H 1 8.316 0.005 . . . . . . 42 GLN HN . 25632 1 371 . 1 1 47 47 GLN HA H 1 4.245 0.000 . . . . . . 42 GLN HA . 25632 1 372 . 1 1 47 47 GLN HB2 H 1 2.060 0.000 . . . . . . 42 GLN QB . 25632 1 373 . 1 1 47 47 GLN HB3 H 1 2.060 0.000 . . . . . . 42 GLN QB . 25632 1 374 . 1 1 47 47 GLN HG2 H 1 2.383 0.004 . . . . . . 42 GLN QG . 25632 1 375 . 1 1 47 47 GLN HG3 H 1 2.383 0.004 . . . . . . 42 GLN QG . 25632 1 376 . 1 1 47 47 GLN C C 13 173.794 0.045 . . . . . . 42 GLN CO . 25632 1 377 . 1 1 47 47 GLN CA C 13 53.947 0.107 . . . . . . 42 GLN CA . 25632 1 378 . 1 1 47 47 GLN CB C 13 26.278 0.130 . . . . . . 42 GLN CB . 25632 1 379 . 1 1 47 47 GLN N N 15 121.337 0.041 . . . . . . 42 GLN N . 25632 1 380 . 1 1 48 48 LEU H H 1 8.086 0.003 . . . . . . 43 LEU HN . 25632 1 381 . 1 1 48 48 LEU HA H 1 4.263 0.004 . . . . . . 43 LEU HA . 25632 1 382 . 1 1 48 48 LEU HB2 H 1 1.630 0.000 . . . . . . 43 LEU QB . 25632 1 383 . 1 1 48 48 LEU HB3 H 1 1.630 0.000 . . . . . . 43 LEU QB . 25632 1 384 . 1 1 48 48 LEU HG H 1 1.505 0.000 . . . . . . 43 LEU HG . 25632 1 385 . 1 1 48 48 LEU HD11 H 1 0.880 0.000 . . . . . . 43 LEU QQD . 25632 1 386 . 1 1 48 48 LEU HD12 H 1 0.880 0.000 . . . . . . 43 LEU QQD . 25632 1 387 . 1 1 48 48 LEU HD13 H 1 0.880 0.000 . . . . . . 43 LEU QQD . 25632 1 388 . 1 1 48 48 LEU HD21 H 1 0.880 0.000 . . . . . . 43 LEU QQD . 25632 1 389 . 1 1 48 48 LEU HD22 H 1 0.880 0.000 . . . . . . 43 LEU QQD . 25632 1 390 . 1 1 48 48 LEU HD23 H 1 0.880 0.000 . . . . . . 43 LEU QQD . 25632 1 391 . 1 1 48 48 LEU C C 13 174.838 0.026 . . . . . . 43 LEU CO . 25632 1 392 . 1 1 48 48 LEU CA C 13 53.590 0.075 . . . . . . 43 LEU CA . 25632 1 393 . 1 1 48 48 LEU CB C 13 39.488 0.162 . . . . . . 43 LEU CB . 25632 1 394 . 1 1 48 48 LEU N N 15 122.334 0.042 . . . . . . 43 LEU N . 25632 1 395 . 1 1 49 49 GLN H H 1 8.171 0.007 . . . . . . 44 GLN HN . 25632 1 396 . 1 1 49 49 GLN HA H 1 4.246 0.003 . . . . . . 44 GLN HA . 25632 1 397 . 1 1 49 49 GLN HB2 H 1 2.119 0.000 . . . . . . 44 GLN HB2 . 25632 1 398 . 1 1 49 49 GLN HB3 H 1 2.032 0.000 . . . . . . 44 GLN HB3 . 25632 1 399 . 1 1 49 49 GLN HG2 H 1 2.395 0.000 . . . . . . 44 GLN QG . 25632 1 400 . 1 1 49 49 GLN HG3 H 1 2.395 0.000 . . . . . . 44 GLN QG . 25632 1 401 . 1 1 49 49 GLN C C 13 173.180 0.017 . . . . . . 44 GLN CO . 25632 1 402 . 1 1 49 49 GLN CA C 13 53.568 0.054 . . . . . . 44 GLN CA . 25632 1 403 . 1 1 49 49 GLN CB C 13 26.404 0.074 . . . . . . 44 GLN CB . 25632 1 404 . 1 1 49 49 GLN N N 15 119.940 0.041 . . . . . . 44 GLN N . 25632 1 405 . 1 1 50 50 TYR H H 1 8.203 0.005 . . . . . . 45 TYR HN . 25632 1 406 . 1 1 50 50 TYR HA H 1 4.590 0.004 . . . . . . 45 TYR HA . 25632 1 407 . 1 1 50 50 TYR HB2 H 1 3.100 0.001 . . . . . . 45 TYR HB2 . 25632 1 408 . 1 1 50 50 TYR HB3 H 1 2.957 0.006 . . . . . . 45 TYR HB3 . 25632 1 409 . 1 1 50 50 TYR C C 13 173.852 0.019 . . . . . . 45 TYR CO . 25632 1 410 . 1 1 50 50 TYR CA C 13 55.558 0.048 . . . . . . 45 TYR CA . 25632 1 411 . 1 1 50 50 TYR CB C 13 36.075 0.108 . . . . . . 45 TYR CB . 25632 1 412 . 1 1 50 50 TYR N N 15 120.726 0.027 . . . . . . 45 TYR N . 25632 1 413 . 1 1 51 51 GLY H H 1 8.330 0.005 . . . . . . 46 GLY HN . 25632 1 414 . 1 1 51 51 GLY HA2 H 1 3.925 0.000 . . . . . . 46 GLY QA . 25632 1 415 . 1 1 51 51 GLY HA3 H 1 3.925 0.000 . . . . . . 46 GLY QA . 25632 1 416 . 1 1 51 51 GLY C C 13 171.915 0.005 . . . . . . 46 GLY CO . 25632 1 417 . 1 1 51 51 GLY CA C 13 42.703 0.047 . . . . . . 46 GLY CA . 25632 1 418 . 1 1 51 51 GLY N N 15 110.863 0.060 . . . . . . 46 GLY N . 25632 1 419 . 1 1 52 52 GLY H H 1 7.933 0.006 . . . . . . 47 GLY HN . 25632 1 420 . 1 1 52 52 GLY HA2 H 1 3.920 0.001 . . . . . . 47 GLY QA . 25632 1 421 . 1 1 52 52 GLY HA3 H 1 3.920 0.001 . . . . . . 47 GLY QA . 25632 1 422 . 1 1 52 52 GLY C C 13 170.935 0.031 . . . . . . 47 GLY CO . 25632 1 423 . 1 1 52 52 GLY CA C 13 42.527 0.160 . . . . . . 47 GLY CA . 25632 1 424 . 1 1 52 52 GLY N N 15 108.305 0.067 . . . . . . 47 GLY N . 25632 1 425 . 1 1 53 53 ALA H H 1 8.168 0.004 . . . . . . 48 ALA HN . 25632 1 426 . 1 1 53 53 ALA HA H 1 4.376 0.001 . . . . . . 48 ALA HA . 25632 1 427 . 1 1 53 53 ALA HB1 H 1 1.372 0.001 . . . . . . 48 ALA QB . 25632 1 428 . 1 1 53 53 ALA HB2 H 1 1.372 0.001 . . . . . . 48 ALA QB . 25632 1 429 . 1 1 53 53 ALA HB3 H 1 1.372 0.001 . . . . . . 48 ALA QB . 25632 1 430 . 1 1 53 53 ALA C C 13 175.204 0.019 . . . . . . 48 ALA CO . 25632 1 431 . 1 1 53 53 ALA CA C 13 49.874 0.049 . . . . . . 48 ALA CA . 25632 1 432 . 1 1 53 53 ALA CB C 13 16.353 0.091 . . . . . . 48 ALA CB . 25632 1 433 . 1 1 53 53 ALA N N 15 123.644 0.029 . . . . . . 48 ALA N . 25632 1 434 . 1 1 54 54 VAL H H 1 8.160 0.004 . . . . . . 49 VAL HN . 25632 1 435 . 1 1 54 54 VAL HA H 1 4.121 0.000 . . . . . . 49 VAL HA . 25632 1 436 . 1 1 54 54 VAL HB H 1 2.077 0.000 . . . . . . 49 VAL HB . 25632 1 437 . 1 1 54 54 VAL HG11 H 1 0.945 0.000 . . . . . . 49 VAL QQG . 25632 1 438 . 1 1 54 54 VAL HG12 H 1 0.945 0.000 . . . . . . 49 VAL QQG . 25632 1 439 . 1 1 54 54 VAL HG13 H 1 0.945 0.000 . . . . . . 49 VAL QQG . 25632 1 440 . 1 1 54 54 VAL HG21 H 1 0.945 0.000 . . . . . . 49 VAL QQG . 25632 1 441 . 1 1 54 54 VAL HG22 H 1 0.945 0.000 . . . . . . 49 VAL QQG . 25632 1 442 . 1 1 54 54 VAL HG23 H 1 0.945 0.000 . . . . . . 49 VAL QQG . 25632 1 443 . 1 1 54 54 VAL C C 13 174.043 0.051 . . . . . . 49 VAL CO . 25632 1 444 . 1 1 54 54 VAL CA C 13 59.941 0.029 . . . . . . 49 VAL CA . 25632 1 445 . 1 1 54 54 VAL CB C 13 29.831 0.087 . . . . . . 49 VAL CB . 25632 1 446 . 1 1 54 54 VAL N N 15 119.466 0.074 . . . . . . 49 VAL N . 25632 1 447 . 1 1 55 55 GLY H H 1 8.463 0.004 . . . . . . 50 GLY HN . 25632 1 448 . 1 1 55 55 GLY HA2 H 1 4.109 0.000 . . . . . . 50 GLY HA2 . 25632 1 449 . 1 1 55 55 GLY HA3 H 1 3.994 0.000 . . . . . . 50 GLY HA3 . 25632 1 450 . 1 1 55 55 GLY C C 13 171.479 0.028 . . . . . . 50 GLY CO . 25632 1 451 . 1 1 55 55 GLY CA C 13 42.397 0.084 . . . . . . 50 GLY CA . 25632 1 452 . 1 1 55 55 GLY N N 15 112.457 0.033 . . . . . . 50 GLY N . 25632 1 453 . 1 1 56 56 THR H H 1 8.065 0.005 . . . . . . 51 THR HN . 25632 1 454 . 1 1 56 56 THR HA H 1 4.381 0.000 . . . . . . 51 THR HA . 25632 1 455 . 1 1 56 56 THR C C 13 171.816 0.039 . . . . . . 51 THR CO . 25632 1 456 . 1 1 56 56 THR CA C 13 59.270 0.065 . . . . . . 51 THR CA . 25632 1 457 . 1 1 56 56 THR CB C 13 67.527 0.072 . . . . . . 51 THR CB . 25632 1 458 . 1 1 56 56 THR N N 15 114.123 0.058 . . . . . . 51 THR N . 25632 1 459 . 1 1 57 57 VAL H H 1 8.228 0.007 . . . . . . 52 VAL HN . 25632 1 460 . 1 1 57 57 VAL HA H 1 4.197 0.006 . . . . . . 52 VAL HA . 25632 1 461 . 1 1 57 57 VAL HB H 1 2.089 0.000 . . . . . . 52 VAL HB . 25632 1 462 . 1 1 57 57 VAL C C 13 172.871 0.033 . . . . . . 52 VAL CO . 25632 1 463 . 1 1 57 57 VAL CA C 13 59.596 0.117 . . . . . . 52 VAL CA . 25632 1 464 . 1 1 57 57 VAL CB C 13 30.058 0.058 . . . . . . 52 VAL CB . 25632 1 465 . 1 1 57 57 VAL N N 15 122.518 0.075 . . . . . . 52 VAL N . 25632 1 466 . 1 1 58 58 GLY H H 1 8.052 0.006 . . . . . . 53 GLY HN . 25632 1 467 . 1 1 58 58 GLY HA2 H 1 3.776 0.000 . . . . . . 53 GLY QA . 25632 1 468 . 1 1 58 58 GLY HA3 H 1 3.776 0.000 . . . . . . 53 GLY QA . 25632 1 469 . 1 1 58 58 GLY C C 13 176.184 0.000 . . . . . . 53 GLY CO . 25632 1 470 . 1 1 58 58 GLY CA C 13 43.358 0.000 . . . . . . 53 GLY CA . 25632 1 471 . 1 1 58 58 GLY N N 15 119.084 0.050 . . . . . . 53 GLY N . 25632 1 stop_ save_