data_50688 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50688 _Entry.Title ; Solution NMR structure of mouse N4BP1 CUE domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-02 _Entry.Accession_date 2021-01-02 _Entry.Last_release_date 2021-01-04 _Entry.Original_release_date 2021-01-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Wei Song . . . . 50688 2 James Garnett . . . . 50688 3 Benjamin Stieglitz . . . . 50688 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Stieglitz group; QMUL' . 50688 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50688 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 191 50688 '15N chemical shifts' 41 50688 '1H chemical shifts' 314 50688 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-02-02 . original BMRB . 50688 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID NCBI NP_085040.2 . 50688 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50688 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Assigned Chemical Shifts for mouse N4BP1 CUE domain ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Wei Song . . . . 50688 1 2 James Garnett . . . . 50688 1 3 Benjamin Stieglitz . . . . 50688 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50688 _Assembly.ID 1 _Assembly.Name 'N4BP1 CUE domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 4981.78 _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 'N4BP1 CUE domain' 1 $entity_1 . . yes native no no . . . 50688 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'ubiquitin binding' 50688 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50688 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; ETSELREALLKIFPDSEQKL KIDQILAAHPYMKDLNALSA LVLD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 ; The protein sequence of the mouse N4BP1 CUE domain (850-893): ETSELREALL KIFPDSEQKL KIDQILAAHP YMKDLNALSA LVLD. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'ubiquitin binding' 50688 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 . GLU . 50688 1 2 . THR . 50688 1 3 . SER . 50688 1 4 . GLU . 50688 1 5 . LEU . 50688 1 6 . ARG . 50688 1 7 . GLU . 50688 1 8 . ALA . 50688 1 9 . LEU . 50688 1 10 . LEU . 50688 1 11 . LYS . 50688 1 12 . ILE . 50688 1 13 . PHE . 50688 1 14 . PRO . 50688 1 15 . ASP . 50688 1 16 . SER . 50688 1 17 . GLU . 50688 1 18 . GLN . 50688 1 19 . LYS . 50688 1 20 . LEU . 50688 1 21 . LYS . 50688 1 22 . ILE . 50688 1 23 . ASP . 50688 1 24 . GLN . 50688 1 25 . ILE . 50688 1 26 . LEU . 50688 1 27 . ALA . 50688 1 28 . ALA . 50688 1 29 . HIS . 50688 1 30 . PRO . 50688 1 31 . TYR . 50688 1 32 . MET . 50688 1 33 . LYS . 50688 1 34 . ASP . 50688 1 35 . LEU . 50688 1 36 . ASN . 50688 1 37 . ALA . 50688 1 38 . LEU . 50688 1 39 . SER . 50688 1 40 . ALA . 50688 1 41 . LEU . 50688 1 42 . VAL . 50688 1 43 . LEU . 50688 1 44 . ASP . 50688 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 . GLU 1 1 50688 1 . THR 2 2 50688 1 . SER 3 3 50688 1 . GLU 4 4 50688 1 . LEU 5 5 50688 1 . ARG 6 6 50688 1 . GLU 7 7 50688 1 . ALA 8 8 50688 1 . LEU 9 9 50688 1 . LEU 10 10 50688 1 . LYS 11 11 50688 1 . ILE 12 12 50688 1 . PHE 13 13 50688 1 . PRO 14 14 50688 1 . ASP 15 15 50688 1 . SER 16 16 50688 1 . GLU 17 17 50688 1 . GLN 18 18 50688 1 . LYS 19 19 50688 1 . LEU 20 20 50688 1 . LYS 21 21 50688 1 . ILE 22 22 50688 1 . ASP 23 23 50688 1 . GLN 24 24 50688 1 . ILE 25 25 50688 1 . LEU 26 26 50688 1 . ALA 27 27 50688 1 . ALA 28 28 50688 1 . HIS 29 29 50688 1 . PRO 30 30 50688 1 . TYR 31 31 50688 1 . MET 32 32 50688 1 . LYS 33 33 50688 1 . ASP 34 34 50688 1 . LEU 35 35 50688 1 . ASN 36 36 50688 1 . ALA 37 37 50688 1 . LEU 38 38 50688 1 . SER 39 39 50688 1 . ALA 40 40 50688 1 . LEU 41 41 50688 1 . VAL 42 42 50688 1 . LEU 43 43 50688 1 . ASP 44 44 50688 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50688 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 50688 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50688 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET47b . . . 50688 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50688 _Sample.ID 1 _Sample.Name '13C 15N mN4BP1_CUE' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'N4BP1 CUE domain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 50688 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50688 1 3 'sodium phosphate' 'natural abundance' . . . . . . 22 . . mM . . . . 50688 1 4 'sodium chloride' 'natural abundance' . . . . . . 55 . . mM . . . . 50688 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50688 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 50688 _Sample_condition_list.ID 1 _Sample_condition_list.Name '303.15 K, ambient pressure conditions' _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' 0.08 . M 50688 1 pH 7 . pH 50688 1 pressure 1 . atm 50688 1 temperature 303.15 . K 50688 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50688 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50688 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50688 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50688 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50688 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50688 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50688 _Software.ID 4 _Software.Type . _Software.Name CS-Rosetta _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 50688 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50688 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50688 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50688 1 2 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50688 1 3 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50688 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50688 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50688 1 6 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50688 1 7 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50688 1 8 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50688 1 9 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50688 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50688 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name mN4BP1_CUE_Ref _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 na 'methyl carbon' . . . . ppm 58.586 na indirect 1 . . . . . 50688 1 H 1 water protons . . . . ppm 7.662 external direct 1 . . . . . 50688 1 N 15 na nitrogen . . . . ppm 118.962 na indirect 1 . . . . . 50688 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50688 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'mN4BP1 CUE domain' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50688 1 2 '3D HCCH-TOCSY' . . . 50688 1 3 '3D HBHA(CO)NH' . . . 50688 1 4 '3D HNCA' . . . 50688 1 5 '3D HN(CO)CA' . . . 50688 1 6 '3D HNCACO' . . . 50688 1 7 '3D HNCO' . . . 50688 1 8 '3D HNCACB' . . . 50688 1 9 '3D CBCA(CO)NH' . . . 50688 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50688 1 2 $software_2 . . 50688 1 3 $software_3 . . 50688 1 4 $software_4 . . 50688 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLU H H 1 8.096 0.005 . 1 . . . . . 1 GLU H . 50688 1 2 . 1 . 1 1 1 GLU HA H 1 4.441 0.003 . 1 . . . . . 1 GLU HA . 50688 1 3 . 1 . 1 1 1 GLU HB2 H 1 2.119 0.001 . 2 . . . . . 1 GLU HB2 . 50688 1 4 . 1 . 1 1 1 GLU HB3 H 1 2.183 0.003 . 2 . . . . . 1 GLU HB3 . 50688 1 5 . 1 . 1 1 1 GLU HG2 H 1 2.333 0.001 . 1 . . . . . 1 GLU HG2 . 50688 1 6 . 1 . 1 1 1 GLU HG3 H 1 2.333 0.001 . 1 . . . . . 1 GLU HG3 . 50688 1 7 . 1 . 1 1 1 GLU C C 13 177.391 0.024 . 1 . . . . . 1 GLU C . 50688 1 8 . 1 . 1 1 1 GLU CA C 13 57.041 0.105 . 1 . . . . . 1 GLU CA . 50688 1 9 . 1 . 1 1 1 GLU CB C 13 30.236 0.021 . 1 . . . . . 1 GLU CB . 50688 1 10 . 1 . 1 1 1 GLU CG C 13 36.82 0 . 1 . . . . . 1 GLU CG . 50688 1 11 . 1 . 1 1 1 GLU N N 15 120.314 0.066 . 1 . . . . . 1 GLU N . 50688 1 12 . 1 . 1 2 2 THR H H 1 8.264 0.006 . 1 . . . . . 2 THR H . 50688 1 13 . 1 . 1 2 2 THR HA H 1 4.32 0.001 . 1 . . . . . 2 THR HA . 50688 1 14 . 1 . 1 2 2 THR HB H 1 4.29 0 . 1 . . . . . 2 THR HB . 50688 1 15 . 1 . 1 2 2 THR C C 13 174.999 0.027 . 1 . . . . . 2 THR C . 50688 1 16 . 1 . 1 2 2 THR CA C 13 63.391 0.041 . 1 . . . . . 2 THR CA . 50688 1 17 . 1 . 1 2 2 THR CB C 13 69.326 0.078 . 1 . . . . . 2 THR CB . 50688 1 18 . 1 . 1 2 2 THR N N 15 115.121 0.028 . 1 . . . . . 2 THR N . 50688 1 19 . 1 . 1 3 3 SER H H 1 8.337 0.007 . 1 . . . . . 3 SER H . 50688 1 20 . 1 . 1 3 3 SER HA H 1 4.424 0.005 . 1 . . . . . 3 SER HA . 50688 1 21 . 1 . 1 3 3 SER HB2 H 1 4.053 0.01 . 2 . . . . . 3 SER HB2 . 50688 1 22 . 1 . 1 3 3 SER HB3 H 1 3.978 0.004 . 2 . . . . . 3 SER HB3 . 50688 1 23 . 1 . 1 3 3 SER C C 13 175.598 0 . 1 . . . . . 3 SER C . 50688 1 24 . 1 . 1 3 3 SER CA C 13 59.933 0.043 . 1 . . . . . 3 SER CA . 50688 1 25 . 1 . 1 3 3 SER CB C 13 63.214 0.083 . 1 . . . . . 3 SER CB . 50688 1 26 . 1 . 1 3 3 SER N N 15 117.209 0.049 . 1 . . . . . 3 SER N . 50688 1 27 . 1 . 1 4 4 GLU H H 1 8.37 0.005 . 1 . . . . . 4 GLU H . 50688 1 28 . 1 . 1 4 4 GLU HA H 1 4.219 0.004 . 1 . . . . . 4 GLU HA . 50688 1 29 . 1 . 1 4 4 GLU HB2 H 1 2.137 0.003 . 1 . . . . . 4 GLU HB2 . 50688 1 30 . 1 . 1 4 4 GLU HB3 H 1 2.137 0.003 . 1 . . . . . 4 GLU HB3 . 50688 1 31 . 1 . 1 4 4 GLU HG2 H 1 2.403 0.001 . 2 . . . . . 4 GLU HG2 . 50688 1 32 . 1 . 1 4 4 GLU HG3 H 1 2.335 0.005 . 2 . . . . . 4 GLU HG3 . 50688 1 33 . 1 . 1 4 4 GLU C C 13 178.749 0.019 . 1 . . . . . 4 GLU C . 50688 1 34 . 1 . 1 4 4 GLU CA C 13 58.834 0.076 . 1 . . . . . 4 GLU CA . 50688 1 35 . 1 . 1 4 4 GLU CB C 13 29.834 0.062 . 1 . . . . . 4 GLU CB . 50688 1 36 . 1 . 1 4 4 GLU CG C 13 36.647 0 . 1 . . . . . 4 GLU CG . 50688 1 37 . 1 . 1 4 4 GLU N N 15 123.128 0.075 . 1 . . . . . 4 GLU N . 50688 1 38 . 1 . 1 5 5 LEU H H 1 7.988 0.004 . 1 . . . . . 5 LEU H . 50688 1 39 . 1 . 1 5 5 LEU HA H 1 4.183 0.004 . 1 . . . . . 5 LEU HA . 50688 1 40 . 1 . 1 5 5 LEU HB2 H 1 1.8 0.005 . 2 . . . . . 5 LEU HB2 . 50688 1 41 . 1 . 1 5 5 LEU HB3 H 1 1.517 0.011 . 2 . . . . . 5 LEU HB3 . 50688 1 42 . 1 . 1 5 5 LEU HG H 1 1.682 0.007 . 1 . . . . . 5 LEU HG . 50688 1 43 . 1 . 1 5 5 LEU HD11 H 1 0.878 0.002 . 2 . . . . . 5 LEU HD11 . 50688 1 44 . 1 . 1 5 5 LEU HD12 H 1 0.878 0.002 . 2 . . . . . 5 LEU HD12 . 50688 1 45 . 1 . 1 5 5 LEU HD13 H 1 0.878 0.002 . 2 . . . . . 5 LEU HD13 . 50688 1 46 . 1 . 1 5 5 LEU HD21 H 1 0.922 0.003 . 2 . . . . . 5 LEU HD21 . 50688 1 47 . 1 . 1 5 5 LEU HD22 H 1 0.922 0.003 . 2 . . . . . 5 LEU HD22 . 50688 1 48 . 1 . 1 5 5 LEU HD23 H 1 0.922 0.003 . 2 . . . . . 5 LEU HD23 . 50688 1 49 . 1 . 1 5 5 LEU C C 13 177.947 0.065 . 1 . . . . . 5 LEU C . 50688 1 50 . 1 . 1 5 5 LEU CA C 13 57.481 0.033 . 1 . . . . . 5 LEU CA . 50688 1 51 . 1 . 1 5 5 LEU CB C 13 42.216 0.027 . 1 . . . . . 5 LEU CB . 50688 1 52 . 1 . 1 5 5 LEU CG C 13 26.86 0 . 1 . . . . . 5 LEU CG . 50688 1 53 . 1 . 1 5 5 LEU CD1 C 13 24.152 0 . 2 . . . . . 5 LEU CD1 . 50688 1 54 . 1 . 1 5 5 LEU CD2 C 13 24.894 0 . 2 . . . . . 5 LEU CD2 . 50688 1 55 . 1 . 1 5 5 LEU N N 15 121.616 0.046 . 1 . . . . . 5 LEU N . 50688 1 56 . 1 . 1 6 6 ARG H H 1 8.13 0.006 . 1 . . . . . 6 ARG H . 50688 1 57 . 1 . 1 6 6 ARG HA H 1 3.802 0.003 . 1 . . . . . 6 ARG HA . 50688 1 58 . 1 . 1 6 6 ARG HB2 H 1 1.954 0.002 . 2 . . . . . 6 ARG HB2 . 50688 1 59 . 1 . 1 6 6 ARG HB3 H 1 1.819 0.002 . 2 . . . . . 6 ARG HB3 . 50688 1 60 . 1 . 1 6 6 ARG HG2 H 1 1.59 0.002 . 2 . . . . . 6 ARG HG2 . 50688 1 61 . 1 . 1 6 6 ARG HG3 H 1 1.48 0.002 . 2 . . . . . 6 ARG HG3 . 50688 1 62 . 1 . 1 6 6 ARG HD2 H 1 3.296 0.001 . 2 . . . . . 6 ARG HD2 . 50688 1 63 . 1 . 1 6 6 ARG HD3 H 1 3.164 0.002 . 2 . . . . . 6 ARG HD3 . 50688 1 64 . 1 . 1 6 6 ARG C C 13 177.61 0.012 . 1 . . . . . 6 ARG C . 50688 1 65 . 1 . 1 6 6 ARG CA C 13 60.23 0.1 . 1 . . . . . 6 ARG CA . 50688 1 66 . 1 . 1 6 6 ARG CB C 13 30.146 0.009 . 1 . . . . . 6 ARG CB . 50688 1 67 . 1 . 1 6 6 ARG CG C 13 27.956 0 . 1 . . . . . 6 ARG CG . 50688 1 68 . 1 . 1 6 6 ARG CD C 13 43.546 0 . 1 . . . . . 6 ARG CD . 50688 1 69 . 1 . 1 6 6 ARG N N 15 119.054 0.058 . 1 . . . . . 6 ARG N . 50688 1 70 . 1 . 1 7 7 GLU H H 1 7.971 0.005 . 1 . . . . . 7 GLU H . 50688 1 71 . 1 . 1 7 7 GLU HA H 1 3.998 0.002 . 1 . . . . . 7 GLU HA . 50688 1 72 . 1 . 1 7 7 GLU HB2 H 1 2.109 0.002 . 1 . . . . . 7 GLU HB2 . 50688 1 73 . 1 . 1 7 7 GLU HB3 H 1 2.108 0.002 . 1 . . . . . 7 GLU HB3 . 50688 1 74 . 1 . 1 7 7 GLU HG2 H 1 2.412 0.002 . 2 . . . . . 7 GLU HG2 . 50688 1 75 . 1 . 1 7 7 GLU HG3 H 1 2.383 0.001 . 2 . . . . . 7 GLU HG3 . 50688 1 76 . 1 . 1 7 7 GLU C C 13 178.792 0.025 . 1 . . . . . 7 GLU C . 50688 1 77 . 1 . 1 7 7 GLU CA C 13 59.146 0.056 . 1 . . . . . 7 GLU CA . 50688 1 78 . 1 . 1 7 7 GLU CB C 13 29.507 0.09 . 1 . . . . . 7 GLU CB . 50688 1 79 . 1 . 1 7 7 GLU CG C 13 36.292 0 . 1 . . . . . 7 GLU CG . 50688 1 80 . 1 . 1 7 7 GLU N N 15 116.217 0.061 . 1 . . . . . 7 GLU N . 50688 1 81 . 1 . 1 8 8 ALA H H 1 7.801 0.002 . 1 . . . . . 8 ALA H . 50688 1 82 . 1 . 1 8 8 ALA HA H 1 4.167 0.002 . 1 . . . . . 8 ALA HA . 50688 1 83 . 1 . 1 8 8 ALA HB1 H 1 1.578 0.003 . 1 . . . . . 8 ALA HB1 . 50688 1 84 . 1 . 1 8 8 ALA HB2 H 1 1.578 0.003 . 1 . . . . . 8 ALA HB2 . 50688 1 85 . 1 . 1 8 8 ALA HB3 H 1 1.578 0.003 . 1 . . . . . 8 ALA HB3 . 50688 1 86 . 1 . 1 8 8 ALA C C 13 180.704 0.03 . 1 . . . . . 8 ALA C . 50688 1 87 . 1 . 1 8 8 ALA CA C 13 54.954 0.03 . 1 . . . . . 8 ALA CA . 50688 1 88 . 1 . 1 8 8 ALA CB C 13 18.789 0.053 . 1 . . . . . 8 ALA CB . 50688 1 89 . 1 . 1 8 8 ALA N N 15 121.094 0.053 . 1 . . . . . 8 ALA N . 50688 1 90 . 1 . 1 9 9 LEU H H 1 8.201 0.005 . 1 . . . . . 9 LEU H . 50688 1 91 . 1 . 1 9 9 LEU HA H 1 4.189 0.004 . 1 . . . . . 9 LEU HA . 50688 1 92 . 1 . 1 9 9 LEU HB2 H 1 2.087 0.005 . 2 . . . . . 9 LEU HB2 . 50688 1 93 . 1 . 1 9 9 LEU HB3 H 1 1.538 0.002 . 2 . . . . . 9 LEU HB3 . 50688 1 94 . 1 . 1 9 9 LEU HG H 1 1.903 0.008 . 1 . . . . . 9 LEU HG . 50688 1 95 . 1 . 1 9 9 LEU HD11 H 1 0.987 0.002 . 2 . . . . . 9 LEU HD11 . 50688 1 96 . 1 . 1 9 9 LEU HD12 H 1 0.987 0.002 . 2 . . . . . 9 LEU HD12 . 50688 1 97 . 1 . 1 9 9 LEU HD13 H 1 0.987 0.002 . 2 . . . . . 9 LEU HD13 . 50688 1 98 . 1 . 1 9 9 LEU HD21 H 1 0.927 0.003 . 2 . . . . . 9 LEU HD21 . 50688 1 99 . 1 . 1 9 9 LEU HD22 H 1 0.927 0.003 . 2 . . . . . 9 LEU HD22 . 50688 1 100 . 1 . 1 9 9 LEU HD23 H 1 0.927 0.003 . 2 . . . . . 9 LEU HD23 . 50688 1 101 . 1 . 1 9 9 LEU C C 13 178.644 0.012 . 1 . . . . . 9 LEU C . 50688 1 102 . 1 . 1 9 9 LEU CA C 13 57.755 0.06 . 1 . . . . . 9 LEU CA . 50688 1 103 . 1 . 1 9 9 LEU CB C 13 42.622 0.011 . 1 . . . . . 9 LEU CB . 50688 1 104 . 1 . 1 9 9 LEU CG C 13 26.894 0 . 1 . . . . . 9 LEU CG . 50688 1 105 . 1 . 1 9 9 LEU CD1 C 13 24.043 0 . 2 . . . . . 9 LEU CD1 . 50688 1 106 . 1 . 1 9 9 LEU CD2 C 13 26.665 0 . 2 . . . . . 9 LEU CD2 . 50688 1 107 . 1 . 1 9 9 LEU N N 15 118.795 0.019 . 1 . . . . . 9 LEU N . 50688 1 108 . 1 . 1 10 10 LEU H H 1 8.264 0.009 . 1 . . . . . 10 LEU H . 50688 1 109 . 1 . 1 10 10 LEU HA H 1 4.155 0.002 . 1 . . . . . 10 LEU HA . 50688 1 110 . 1 . 1 10 10 LEU HB2 H 1 1.884 0.007 . 2 . . . . . 10 LEU HB2 . 50688 1 111 . 1 . 1 10 10 LEU HB3 H 1 1.525 0.006 . 2 . . . . . 10 LEU HB3 . 50688 1 112 . 1 . 1 10 10 LEU HD11 H 1 0.946 0.001 . 2 . . . . . 10 LEU HD11 . 50688 1 113 . 1 . 1 10 10 LEU HD12 H 1 0.946 0.001 . 2 . . . . . 10 LEU HD12 . 50688 1 114 . 1 . 1 10 10 LEU HD13 H 1 0.946 0.001 . 2 . . . . . 10 LEU HD13 . 50688 1 115 . 1 . 1 10 10 LEU HD21 H 1 0.911 0.002 . 2 . . . . . 10 LEU HD21 . 50688 1 116 . 1 . 1 10 10 LEU HD22 H 1 0.911 0.002 . 2 . . . . . 10 LEU HD22 . 50688 1 117 . 1 . 1 10 10 LEU HD23 H 1 0.911 0.002 . 2 . . . . . 10 LEU HD23 . 50688 1 118 . 1 . 1 10 10 LEU C C 13 178.638 0.002 . 1 . . . . . 10 LEU C . 50688 1 119 . 1 . 1 10 10 LEU CA C 13 56.792 0.164 . 1 . . . . . 10 LEU CA . 50688 1 120 . 1 . 1 10 10 LEU CB C 13 41.806 0.039 . 1 . . . . . 10 LEU CB . 50688 1 121 . 1 . 1 10 10 LEU CD1 C 13 23.147 0 . 2 . . . . . 10 LEU CD1 . 50688 1 122 . 1 . 1 10 10 LEU CD2 C 13 25.601 0 . 2 . . . . . 10 LEU CD2 . 50688 1 123 . 1 . 1 10 10 LEU N N 15 119.22 0.05 . 1 . . . . . 10 LEU N . 50688 1 124 . 1 . 1 11 11 LYS H H 1 7.299 0.004 . 1 . . . . . 11 LYS H . 50688 1 125 . 1 . 1 11 11 LYS HA H 1 4.123 0.004 . 1 . . . . . 11 LYS HA . 50688 1 126 . 1 . 1 11 11 LYS HB2 H 1 1.916 0.004 . 2 . . . . . 11 LYS HB2 . 50688 1 127 . 1 . 1 11 11 LYS HB3 H 1 1.915 0.004 . 2 . . . . . 11 LYS HB3 . 50688 1 128 . 1 . 1 11 11 LYS HG2 H 1 1.647 0.001 . 2 . . . . . 11 LYS HG2 . 50688 1 129 . 1 . 1 11 11 LYS HG3 H 1 1.476 0.005 . 2 . . . . . 11 LYS HG3 . 50688 1 130 . 1 . 1 11 11 LYS HD2 H 1 1.72 0.004 . 1 . . . . . 11 LYS HD2 . 50688 1 131 . 1 . 1 11 11 LYS HD3 H 1 1.72 0.004 . 1 . . . . . 11 LYS HD3 . 50688 1 132 . 1 . 1 11 11 LYS HE2 H 1 3.036 0.003 . 1 . . . . . 11 LYS HE2 . 50688 1 133 . 1 . 1 11 11 LYS HE3 H 1 3.036 0.003 . 1 . . . . . 11 LYS HE3 . 50688 1 134 . 1 . 1 11 11 LYS C C 13 177.84 0.006 . 1 . . . . . 11 LYS C . 50688 1 135 . 1 . 1 11 11 LYS CA C 13 57.933 0.082 . 1 . . . . . 11 LYS CA . 50688 1 136 . 1 . 1 11 11 LYS CB C 13 32.776 0 . 1 . . . . . 11 LYS CB . 50688 1 137 . 1 . 1 11 11 LYS CG C 13 25.276 0 . 1 . . . . . 11 LYS CG . 50688 1 138 . 1 . 1 11 11 LYS CD C 13 28.893 0 . 1 . . . . . 11 LYS CD . 50688 1 139 . 1 . 1 11 11 LYS CE C 13 42.213 0.008 . 1 . . . . . 11 LYS CE . 50688 1 140 . 1 . 1 11 11 LYS N N 15 116.238 0.056 . 1 . . . . . 11 LYS N . 50688 1 141 . 1 . 1 12 12 ILE H H 1 7.201 0.003 . 1 . . . . . 12 ILE H . 50688 1 142 . 1 . 1 12 12 ILE HA H 1 3.802 0.006 . 1 . . . . . 12 ILE HA . 50688 1 143 . 1 . 1 12 12 ILE HB H 1 1.597 0.002 . 1 . . . . . 12 ILE HB . 50688 1 144 . 1 . 1 12 12 ILE HG12 H 1 1.493 0.002 . 2 . . . . . 12 ILE HG12 . 50688 1 145 . 1 . 1 12 12 ILE HG13 H 1 1.004 0.003 . 2 . . . . . 12 ILE HG13 . 50688 1 146 . 1 . 1 12 12 ILE HG21 H 1 0.273 0.002 . 1 . . . . . 12 ILE HG21 . 50688 1 147 . 1 . 1 12 12 ILE HG22 H 1 0.273 0.002 . 1 . . . . . 12 ILE HG22 . 50688 1 148 . 1 . 1 12 12 ILE HG23 H 1 0.273 0.002 . 1 . . . . . 12 ILE HG23 . 50688 1 149 . 1 . 1 12 12 ILE HD11 H 1 0.766 0.002 . 1 . . . . . 12 ILE HD11 . 50688 1 150 . 1 . 1 12 12 ILE HD12 H 1 0.766 0.002 . 1 . . . . . 12 ILE HD12 . 50688 1 151 . 1 . 1 12 12 ILE HD13 H 1 0.766 0.002 . 1 . . . . . 12 ILE HD13 . 50688 1 152 . 1 . 1 12 12 ILE C C 13 175.432 0.002 . 1 . . . . . 12 ILE C . 50688 1 153 . 1 . 1 12 12 ILE CA C 13 62.981 0.056 . 1 . . . . . 12 ILE CA . 50688 1 154 . 1 . 1 12 12 ILE CB C 13 39.049 0.02 . 1 . . . . . 12 ILE CB . 50688 1 155 . 1 . 1 12 12 ILE CG1 C 13 27.581 0.003 . 1 . . . . . 12 ILE CG1 . 50688 1 156 . 1 . 1 12 12 ILE CG2 C 13 17.295 0.015 . 1 . . . . . 12 ILE CG2 . 50688 1 157 . 1 . 1 12 12 ILE CD1 C 13 13.525 0.021 . 1 . . . . . 12 ILE CD1 . 50688 1 158 . 1 . 1 12 12 ILE N N 15 117.623 0.021 . 1 . . . . . 12 ILE N . 50688 1 159 . 1 . 1 13 13 PHE H H 1 7.869 0.007 . 1 . . . . . 13 PHE H . 50688 1 160 . 1 . 1 13 13 PHE HA H 1 5.053 0.001 . 1 . . . . . 13 PHE HA . 50688 1 161 . 1 . 1 13 13 PHE HB2 H 1 3.019 0 . 2 . . . . . 13 PHE HB2 . 50688 1 162 . 1 . 1 13 13 PHE HB3 H 1 2.986 0.004 . 2 . . . . . 13 PHE HB3 . 50688 1 163 . 1 . 1 13 13 PHE C C 13 172.737 0 . 1 . . . . . 13 PHE C . 50688 1 164 . 1 . 1 13 13 PHE CA C 13 55.204 0.019 . 1 . . . . . 13 PHE CA . 50688 1 165 . 1 . 1 13 13 PHE CB C 13 39.137 0 . 1 . . . . . 13 PHE CB . 50688 1 166 . 1 . 1 13 13 PHE N N 15 119.783 0.061 . 1 . . . . . 13 PHE N . 50688 1 167 . 1 . 1 14 14 PRO HA H 1 4.688 0.004 . 1 . . . . . 14 PRO HA . 50688 1 168 . 1 . 1 14 14 PRO HB2 H 1 2.279 0.004 . 2 . . . . . 14 PRO HB2 . 50688 1 169 . 1 . 1 14 14 PRO HB3 H 1 2.081 0.004 . 2 . . . . . 14 PRO HB3 . 50688 1 170 . 1 . 1 14 14 PRO HG2 H 1 1.981 0.002 . 1 . . . . . 14 PRO HG2 . 50688 1 171 . 1 . 1 14 14 PRO HG3 H 1 1.981 0.002 . 1 . . . . . 14 PRO HG3 . 50688 1 172 . 1 . 1 14 14 PRO HD2 H 1 3.759 0.003 . 2 . . . . . 14 PRO HD2 . 50688 1 173 . 1 . 1 14 14 PRO HD3 H 1 3.5 0.001 . 2 . . . . . 14 PRO HD3 . 50688 1 174 . 1 . 1 14 14 PRO C C 13 177.901 0 . 1 . . . . . 14 PRO C . 50688 1 175 . 1 . 1 14 14 PRO CA C 13 63.676 0.103 . 1 . . . . . 14 PRO CA . 50688 1 176 . 1 . 1 14 14 PRO CB C 13 32.91 0 . 1 . . . . . 14 PRO CB . 50688 1 177 . 1 . 1 14 14 PRO CG C 13 26.351 0 . 1 . . . . . 14 PRO CG . 50688 1 178 . 1 . 1 14 14 PRO CD C 13 50.188 0.015 . 1 . . . . . 14 PRO CD . 50688 1 179 . 1 . 1 15 15 ASP H H 1 8.168 0.004 . 1 . . . . . 15 ASP H . 50688 1 180 . 1 . 1 15 15 ASP HA H 1 4.738 0.001 . 1 . . . . . 15 ASP HA . 50688 1 181 . 1 . 1 15 15 ASP HB2 H 1 2.873 0.003 . 2 . . . . . 15 ASP HB2 . 50688 1 182 . 1 . 1 15 15 ASP HB3 H 1 2.78 0.005 . 2 . . . . . 15 ASP HB3 . 50688 1 183 . 1 . 1 15 15 ASP C C 13 177.907 0 . 1 . . . . . 15 ASP C . 50688 1 184 . 1 . 1 15 15 ASP CA C 13 54.743 0.034 . 1 . . . . . 15 ASP CA . 50688 1 185 . 1 . 1 15 15 ASP CB C 13 42.13 0.067 . 1 . . . . . 15 ASP CB . 50688 1 186 . 1 . 1 15 15 ASP N N 15 120.531 0.067 . 1 . . . . . 15 ASP N . 50688 1 187 . 1 . 1 16 16 SER HA H 1 4.206 0.005 . 1 . . . . . 16 SER HA . 50688 1 188 . 1 . 1 16 16 SER HB2 H 1 4.023 0.005 . 1 . . . . . 16 SER HB2 . 50688 1 189 . 1 . 1 16 16 SER HB3 H 1 4.023 0.005 . 1 . . . . . 16 SER HB3 . 50688 1 190 . 1 . 1 16 16 SER C C 13 176.299 0 . 1 . . . . . 16 SER C . 50688 1 191 . 1 . 1 16 16 SER CA C 13 61.864 0 . 1 . . . . . 16 SER CA . 50688 1 192 . 1 . 1 16 16 SER CB C 13 63.485 0 . 1 . . . . . 16 SER CB . 50688 1 193 . 1 . 1 17 17 GLU H H 1 8.863 0.014 . 1 . . . . . 17 GLU H . 50688 1 194 . 1 . 1 17 17 GLU HA H 1 4.208 0 . 1 . . . . . 17 GLU HA . 50688 1 195 . 1 . 1 17 17 GLU HB2 H 1 2.113 0 . 1 . . . . . 17 GLU HB2 . 50688 1 196 . 1 . 1 17 17 GLU HB3 H 1 2.113 0 . 1 . . . . . 17 GLU HB3 . 50688 1 197 . 1 . 1 17 17 GLU C C 13 178.499 0.013 . 1 . . . . . 17 GLU C . 50688 1 198 . 1 . 1 17 17 GLU CA C 13 58.904 0.059 . 1 . . . . . 17 GLU CA . 50688 1 199 . 1 . 1 17 17 GLU CB C 13 29.286 0.181 . 1 . . . . . 17 GLU CB . 50688 1 200 . 1 . 1 17 17 GLU N N 15 121.114 0.039 . 1 . . . . . 17 GLU N . 50688 1 201 . 1 . 1 18 18 GLN H H 1 7.762 0.004 . 1 . . . . . 18 GLN H . 50688 1 202 . 1 . 1 18 18 GLN HA H 1 4.218 0.001 . 1 . . . . . 18 GLN HA . 50688 1 203 . 1 . 1 18 18 GLN HB2 H 1 2.243 0.003 . 2 . . . . . 18 GLN HB2 . 50688 1 204 . 1 . 1 18 18 GLN HB3 H 1 1.942 0.003 . 2 . . . . . 18 GLN HB3 . 50688 1 205 . 1 . 1 18 18 GLN HG2 H 1 2.412 0.002 . 2 . . . . . 18 GLN HG2 . 50688 1 206 . 1 . 1 18 18 GLN HG3 H 1 2.331 0.002 . 2 . . . . . 18 GLN HG3 . 50688 1 207 . 1 . 1 18 18 GLN C C 13 176.949 0.026 . 1 . . . . . 18 GLN C . 50688 1 208 . 1 . 1 18 18 GLN CA C 13 57.476 0.158 . 1 . . . . . 18 GLN CA . 50688 1 209 . 1 . 1 18 18 GLN CB C 13 28.496 0.07 . 1 . . . . . 18 GLN CB . 50688 1 210 . 1 . 1 18 18 GLN CG C 13 34.469 0 . 1 . . . . . 18 GLN CG . 50688 1 211 . 1 . 1 18 18 GLN N N 15 117.75 0.059 . 1 . . . . . 18 GLN N . 50688 1 212 . 1 . 1 19 19 LYS H H 1 7.757 0.006 . 1 . . . . . 19 LYS H . 50688 1 213 . 1 . 1 19 19 LYS HA H 1 3.943 0.002 . 1 . . . . . 19 LYS HA . 50688 1 214 . 1 . 1 19 19 LYS HB2 H 1 1.912 0.002 . 2 . . . . . 19 LYS HB2 . 50688 1 215 . 1 . 1 19 19 LYS HB3 H 1 1.954 0.002 . 2 . . . . . 19 LYS HB3 . 50688 1 216 . 1 . 1 19 19 LYS HG2 H 1 1.465 0.005 . 2 . . . . . 19 LYS HG2 . 50688 1 217 . 1 . 1 19 19 LYS HG3 H 1 1.554 0.006 . 2 . . . . . 19 LYS HG3 . 50688 1 218 . 1 . 1 19 19 LYS HD2 H 1 1.734 0.003 . 1 . . . . . 19 LYS HD2 . 50688 1 219 . 1 . 1 19 19 LYS HD3 H 1 1.733 0.003 . 1 . . . . . 19 LYS HD3 . 50688 1 220 . 1 . 1 19 19 LYS HE2 H 1 3.034 0.003 . 1 . . . . . 19 LYS HE2 . 50688 1 221 . 1 . 1 19 19 LYS HE3 H 1 3.035 0.003 . 1 . . . . . 19 LYS HE3 . 50688 1 222 . 1 . 1 19 19 LYS C C 13 177.807 0.042 . 1 . . . . . 19 LYS C . 50688 1 223 . 1 . 1 19 19 LYS CA C 13 59.955 0.1 . 1 . . . . . 19 LYS CA . 50688 1 224 . 1 . 1 19 19 LYS CB C 13 32.44 0.047 . 1 . . . . . 19 LYS CB . 50688 1 225 . 1 . 1 19 19 LYS CG C 13 25.276 0 . 1 . . . . . 19 LYS CG . 50688 1 226 . 1 . 1 19 19 LYS CD C 13 29.674 0 . 1 . . . . . 19 LYS CD . 50688 1 227 . 1 . 1 19 19 LYS CE C 13 42.224 0 . 1 . . . . . 19 LYS CE . 50688 1 228 . 1 . 1 19 19 LYS N N 15 120.152 0.024 . 1 . . . . . 19 LYS N . 50688 1 229 . 1 . 1 20 20 LEU H H 1 7.578 0.004 . 1 . . . . . 20 LEU H . 50688 1 230 . 1 . 1 20 20 LEU HA H 1 4.238 0.002 . 1 . . . . . 20 LEU HA . 50688 1 231 . 1 . 1 20 20 LEU HB2 H 1 1.787 0.002 . 2 . . . . . 20 LEU HB2 . 50688 1 232 . 1 . 1 20 20 LEU HB3 H 1 1.648 0.005 . 2 . . . . . 20 LEU HB3 . 50688 1 233 . 1 . 1 20 20 LEU HG H 1 1.739 0.003 . 1 . . . . . 20 LEU HG . 50688 1 234 . 1 . 1 20 20 LEU HD11 H 1 0.99 0.001 . 2 . . . . . 20 LEU HD11 . 50688 1 235 . 1 . 1 20 20 LEU HD12 H 1 0.99 0.001 . 2 . . . . . 20 LEU HD12 . 50688 1 236 . 1 . 1 20 20 LEU HD13 H 1 0.99 0.001 . 2 . . . . . 20 LEU HD13 . 50688 1 237 . 1 . 1 20 20 LEU HD21 H 1 0.938 0.001 . 2 . . . . . 20 LEU HD21 . 50688 1 238 . 1 . 1 20 20 LEU HD22 H 1 0.938 0.001 . 2 . . . . . 20 LEU HD22 . 50688 1 239 . 1 . 1 20 20 LEU HD23 H 1 0.938 0.001 . 2 . . . . . 20 LEU HD23 . 50688 1 240 . 1 . 1 20 20 LEU C C 13 179.013 0.007 . 1 . . . . . 20 LEU C . 50688 1 241 . 1 . 1 20 20 LEU CA C 13 57.452 0.153 . 1 . . . . . 20 LEU CA . 50688 1 242 . 1 . 1 20 20 LEU CB C 13 41.701 0.032 . 1 . . . . . 20 LEU CB . 50688 1 243 . 1 . 1 20 20 LEU CG C 13 27.05 0 . 1 . . . . . 20 LEU CG . 50688 1 244 . 1 . 1 20 20 LEU CD1 C 13 24.355 0 . 2 . . . . . 20 LEU CD1 . 50688 1 245 . 1 . 1 20 20 LEU CD2 C 13 24.009 0 . 2 . . . . . 20 LEU CD2 . 50688 1 246 . 1 . 1 20 20 LEU N N 15 117.685 0.078 . 1 . . . . . 20 LEU N . 50688 1 247 . 1 . 1 21 21 LYS H H 1 7.432 0.005 . 1 . . . . . 21 LYS H . 50688 1 248 . 1 . 1 21 21 LYS HA H 1 4.182 0.004 . 1 . . . . . 21 LYS HA . 50688 1 249 . 1 . 1 21 21 LYS HB2 H 1 1.932 0.005 . 1 . . . . . 21 LYS HB2 . 50688 1 250 . 1 . 1 21 21 LYS HB3 H 1 1.932 0.005 . 1 . . . . . 21 LYS HB3 . 50688 1 251 . 1 . 1 21 21 LYS HG2 H 1 1.537 0.001 . 1 . . . . . 21 LYS HG2 . 50688 1 252 . 1 . 1 21 21 LYS HG3 H 1 1.538 0.001 . 1 . . . . . 21 LYS HG3 . 50688 1 253 . 1 . 1 21 21 LYS HD2 H 1 1.786 0.005 . 1 . . . . . 21 LYS HD2 . 50688 1 254 . 1 . 1 21 21 LYS HD3 H 1 1.786 0.005 . 1 . . . . . 21 LYS HD3 . 50688 1 255 . 1 . 1 21 21 LYS HE2 H 1 3.039 0.001 . 1 . . . . . 21 LYS HE2 . 50688 1 256 . 1 . 1 21 21 LYS HE3 H 1 3.039 0.001 . 1 . . . . . 21 LYS HE3 . 50688 1 257 . 1 . 1 21 21 LYS C C 13 178.294 0.009 . 1 . . . . . 21 LYS C . 50688 1 258 . 1 . 1 21 21 LYS CA C 13 58.166 0.135 . 1 . . . . . 21 LYS CA . 50688 1 259 . 1 . 1 21 21 LYS CB C 13 32.591 0.058 . 1 . . . . . 21 LYS CB . 50688 1 260 . 1 . 1 21 21 LYS CG C 13 24.964 0 . 1 . . . . . 21 LYS CG . 50688 1 261 . 1 . 1 21 21 LYS CD C 13 29.049 0 . 1 . . . . . 21 LYS CD . 50688 1 262 . 1 . 1 21 21 LYS N N 15 119.745 0.058 . 1 . . . . . 21 LYS N . 50688 1 263 . 1 . 1 22 22 ILE H H 1 8.159 0.006 . 1 . . . . . 22 ILE H . 50688 1 264 . 1 . 1 22 22 ILE HA H 1 3.523 0.004 . 1 . . . . . 22 ILE HA . 50688 1 265 . 1 . 1 22 22 ILE HB H 1 2.026 0.004 . 1 . . . . . 22 ILE HB . 50688 1 266 . 1 . 1 22 22 ILE HG12 H 1 0.978 0.004 . 2 . . . . . 22 ILE HG12 . 50688 1 267 . 1 . 1 22 22 ILE HG13 H 1 1.703 0.001 . 2 . . . . . 22 ILE HG13 . 50688 1 268 . 1 . 1 22 22 ILE HG21 H 1 0.93 0.004 . 1 . . . . . 22 ILE HG21 . 50688 1 269 . 1 . 1 22 22 ILE HG22 H 1 0.93 0.004 . 1 . . . . . 22 ILE HG22 . 50688 1 270 . 1 . 1 22 22 ILE HG23 H 1 0.93 0.004 . 1 . . . . . 22 ILE HG23 . 50688 1 271 . 1 . 1 22 22 ILE HD11 H 1 0.926 0.006 . 1 . . . . . 22 ILE HD11 . 50688 1 272 . 1 . 1 22 22 ILE HD12 H 1 0.926 0.006 . 1 . . . . . 22 ILE HD12 . 50688 1 273 . 1 . 1 22 22 ILE HD13 H 1 0.926 0.006 . 1 . . . . . 22 ILE HD13 . 50688 1 274 . 1 . 1 22 22 ILE C C 13 176.878 0.007 . 1 . . . . . 22 ILE C . 50688 1 275 . 1 . 1 22 22 ILE CA C 13 65.572 0.148 . 1 . . . . . 22 ILE CA . 50688 1 276 . 1 . 1 22 22 ILE CB C 13 38.072 0.056 . 1 . . . . . 22 ILE CB . 50688 1 277 . 1 . 1 22 22 ILE CG1 C 13 30.542 0.02 . 1 . . . . . 22 ILE CG1 . 50688 1 278 . 1 . 1 22 22 ILE CG2 C 13 17.487 0.033 . 1 . . . . . 22 ILE CG2 . 50688 1 279 . 1 . 1 22 22 ILE CD1 C 13 14.137 0.022 . 1 . . . . . 22 ILE CD1 . 50688 1 280 . 1 . 1 22 22 ILE N N 15 119.766 0.059 . 1 . . . . . 22 ILE N . 50688 1 281 . 1 . 1 23 23 ASP H H 1 7.876 0.008 . 1 . . . . . 23 ASP H . 50688 1 282 . 1 . 1 23 23 ASP HA H 1 4.495 0.002 . 1 . . . . . 23 ASP HA . 50688 1 283 . 1 . 1 23 23 ASP HB2 H 1 2.759 0 . 2 . . . . . 23 ASP HB2 . 50688 1 284 . 1 . 1 23 23 ASP HB3 H 1 2.677 0.006 . 2 . . . . . 23 ASP HB3 . 50688 1 285 . 1 . 1 23 23 ASP C C 13 179.439 0.024 . 1 . . . . . 23 ASP C . 50688 1 286 . 1 . 1 23 23 ASP CA C 13 57.655 0.063 . 1 . . . . . 23 ASP CA . 50688 1 287 . 1 . 1 23 23 ASP CB C 13 40.121 0.014 . 1 . . . . . 23 ASP CB . 50688 1 288 . 1 . 1 23 23 ASP N N 15 118.717 0.06 . 1 . . . . . 23 ASP N . 50688 1 289 . 1 . 1 24 24 GLN H H 1 7.901 0.008 . 1 . . . . . 24 GLN H . 50688 1 290 . 1 . 1 24 24 GLN HA H 1 4.136 0.004 . 1 . . . . . 24 GLN HA . 50688 1 291 . 1 . 1 24 24 GLN HB2 H 1 2.329 0.005 . 2 . . . . . 24 GLN HB2 . 50688 1 292 . 1 . 1 24 24 GLN HB3 H 1 2.185 0.002 . 2 . . . . . 24 GLN HB3 . 50688 1 293 . 1 . 1 24 24 GLN HG2 H 1 2.599 0.001 . 2 . . . . . 24 GLN HG2 . 50688 1 294 . 1 . 1 24 24 GLN HG3 H 1 2.416 0.001 . 2 . . . . . 24 GLN HG3 . 50688 1 295 . 1 . 1 24 24 GLN C C 13 178.979 0.004 . 1 . . . . . 24 GLN C . 50688 1 296 . 1 . 1 24 24 GLN CA C 13 58.793 0.08 . 1 . . . . . 24 GLN CA . 50688 1 297 . 1 . 1 24 24 GLN CB C 13 28.642 0.087 . 1 . . . . . 24 GLN CB . 50688 1 298 . 1 . 1 24 24 GLN CG C 13 33.844 0 . 1 . . . . . 24 GLN CG . 50688 1 299 . 1 . 1 24 24 GLN N N 15 119.765 0.053 . 1 . . . . . 24 GLN N . 50688 1 300 . 1 . 1 25 25 ILE H H 1 8.418 0.019 . 1 . . . . . 25 ILE H . 50688 1 301 . 1 . 1 25 25 ILE HA H 1 3.956 0.002 . 1 . . . . . 25 ILE HA . 50688 1 302 . 1 . 1 25 25 ILE HB H 1 2.034 0.004 . 1 . . . . . 25 ILE HB . 50688 1 303 . 1 . 1 25 25 ILE HG12 H 1 1.639 0.001 . 2 . . . . . 25 ILE HG12 . 50688 1 304 . 1 . 1 25 25 ILE HG13 H 1 1.36 0.001 . 2 . . . . . 25 ILE HG13 . 50688 1 305 . 1 . 1 25 25 ILE HG21 H 1 0.929 0.001 . 1 . . . . . 25 ILE HG21 . 50688 1 306 . 1 . 1 25 25 ILE HG22 H 1 0.929 0.001 . 1 . . . . . 25 ILE HG22 . 50688 1 307 . 1 . 1 25 25 ILE HG23 H 1 0.929 0.001 . 1 . . . . . 25 ILE HG23 . 50688 1 308 . 1 . 1 25 25 ILE HD11 H 1 0.8 0.001 . 1 . . . . . 25 ILE HD11 . 50688 1 309 . 1 . 1 25 25 ILE HD12 H 1 0.8 0.001 . 1 . . . . . 25 ILE HD12 . 50688 1 310 . 1 . 1 25 25 ILE HD13 H 1 0.8 0.001 . 1 . . . . . 25 ILE HD13 . 50688 1 311 . 1 . 1 25 25 ILE C C 13 178.391 0.031 . 1 . . . . . 25 ILE C . 50688 1 312 . 1 . 1 25 25 ILE CA C 13 64.369 0.03 . 1 . . . . . 25 ILE CA . 50688 1 313 . 1 . 1 25 25 ILE CB C 13 37.49 0.009 . 1 . . . . . 25 ILE CB . 50688 1 314 . 1 . 1 25 25 ILE CG1 C 13 28.675 0 . 1 . . . . . 25 ILE CG1 . 50688 1 315 . 1 . 1 25 25 ILE CG2 C 13 18.246 0 . 1 . . . . . 25 ILE CG2 . 50688 1 316 . 1 . 1 25 25 ILE CD1 C 13 13.847 0 . 1 . . . . . 25 ILE CD1 . 50688 1 317 . 1 . 1 25 25 ILE N N 15 121.613 0.034 . 1 . . . . . 25 ILE N . 50688 1 318 . 1 . 1 26 26 LEU H H 1 8.361 0.007 . 1 . . . . . 26 LEU H . 50688 1 319 . 1 . 1 26 26 LEU HA H 1 4.065 0.005 . 1 . . . . . 26 LEU HA . 50688 1 320 . 1 . 1 26 26 LEU HB2 H 1 1.865 0.007 . 2 . . . . . 26 LEU HB2 . 50688 1 321 . 1 . 1 26 26 LEU HB3 H 1 1.479 0.005 . 2 . . . . . 26 LEU HB3 . 50688 1 322 . 1 . 1 26 26 LEU HG H 1 1.875 0.003 . 1 . . . . . 26 LEU HG . 50688 1 323 . 1 . 1 26 26 LEU HD11 H 1 0.874 0.002 . 2 . . . . . 26 LEU HD11 . 50688 1 324 . 1 . 1 26 26 LEU HD12 H 1 0.874 0.002 . 2 . . . . . 26 LEU HD12 . 50688 1 325 . 1 . 1 26 26 LEU HD13 H 1 0.874 0.002 . 2 . . . . . 26 LEU HD13 . 50688 1 326 . 1 . 1 26 26 LEU HD21 H 1 0.874 0.002 . 2 . . . . . 26 LEU HD21 . 50688 1 327 . 1 . 1 26 26 LEU HD22 H 1 0.874 0.002 . 2 . . . . . 26 LEU HD22 . 50688 1 328 . 1 . 1 26 26 LEU HD23 H 1 0.874 0.002 . 2 . . . . . 26 LEU HD23 . 50688 1 329 . 1 . 1 26 26 LEU C C 13 179.28 0.041 . 1 . . . . . 26 LEU C . 50688 1 330 . 1 . 1 26 26 LEU CA C 13 57.541 0.056 . 1 . . . . . 26 LEU CA . 50688 1 331 . 1 . 1 26 26 LEU CB C 13 41.084 0.07 . 1 . . . . . 26 LEU CB . 50688 1 332 . 1 . 1 26 26 LEU CG C 13 26.582 0 . 1 . . . . . 26 LEU CG . 50688 1 333 . 1 . 1 26 26 LEU CD1 C 13 22.949 0 . 2 . . . . . 26 LEU CD1 . 50688 1 334 . 1 . 1 26 26 LEU CD2 C 13 25.883 0 . 2 . . . . . 26 LEU CD2 . 50688 1 335 . 1 . 1 26 26 LEU N N 15 119.913 0.038 . 1 . . . . . 26 LEU N . 50688 1 336 . 1 . 1 27 27 ALA H H 1 7.517 0.008 . 1 . . . . . 27 ALA H . 50688 1 337 . 1 . 1 27 27 ALA HA H 1 4.153 0.002 . 1 . . . . . 27 ALA HA . 50688 1 338 . 1 . 1 27 27 ALA HB1 H 1 1.479 0.002 . 1 . . . . . 27 ALA HB1 . 50688 1 339 . 1 . 1 27 27 ALA HB2 H 1 1.479 0.002 . 1 . . . . . 27 ALA HB2 . 50688 1 340 . 1 . 1 27 27 ALA HB3 H 1 1.479 0.002 . 1 . . . . . 27 ALA HB3 . 50688 1 341 . 1 . 1 27 27 ALA C C 13 178.916 0.031 . 1 . . . . . 27 ALA C . 50688 1 342 . 1 . 1 27 27 ALA CA C 13 53.919 0.084 . 1 . . . . . 27 ALA CA . 50688 1 343 . 1 . 1 27 27 ALA CB C 13 18.291 0.165 . 1 . . . . . 27 ALA CB . 50688 1 344 . 1 . 1 27 27 ALA N N 15 119.165 0.06 . 1 . . . . . 27 ALA N . 50688 1 345 . 1 . 1 28 28 ALA H H 1 7.547 0.008 . 1 . . . . . 28 ALA H . 50688 1 346 . 1 . 1 28 28 ALA HA H 1 4.223 0.005 . 1 . . . . . 28 ALA HA . 50688 1 347 . 1 . 1 28 28 ALA HB1 H 1 1.315 0.001 . 1 . . . . . 28 ALA HB1 . 50688 1 348 . 1 . 1 28 28 ALA HB2 H 1 1.315 0.001 . 1 . . . . . 28 ALA HB2 . 50688 1 349 . 1 . 1 28 28 ALA HB3 H 1 1.315 0.001 . 1 . . . . . 28 ALA HB3 . 50688 1 350 . 1 . 1 28 28 ALA C C 13 177.305 0.01 . 1 . . . . . 28 ALA C . 50688 1 351 . 1 . 1 28 28 ALA CA C 13 52.841 0.063 . 1 . . . . . 28 ALA CA . 50688 1 352 . 1 . 1 28 28 ALA CB C 13 19.213 0.013 . 1 . . . . . 28 ALA CB . 50688 1 353 . 1 . 1 28 28 ALA N N 15 118.421 0.078 . 1 . . . . . 28 ALA N . 50688 1 354 . 1 . 1 29 29 HIS H H 1 7.628 0.003 . 1 . . . . . 29 HIS H . 50688 1 355 . 1 . 1 29 29 HIS HA H 1 4.93 0.001 . 1 . . . . . 29 HIS HA . 50688 1 356 . 1 . 1 29 29 HIS HB2 H 1 3.016 0.002 . 2 . . . . . 29 HIS HB2 . 50688 1 357 . 1 . 1 29 29 HIS HB3 H 1 2.9 0.001 . 2 . . . . . 29 HIS HB3 . 50688 1 358 . 1 . 1 29 29 HIS C C 13 173.164 0 . 1 . . . . . 29 HIS C . 50688 1 359 . 1 . 1 29 29 HIS CA C 13 53.704 0.07 . 1 . . . . . 29 HIS CA . 50688 1 360 . 1 . 1 29 29 HIS CB C 13 29.664 0.048 . 1 . . . . . 29 HIS CB . 50688 1 361 . 1 . 1 29 29 HIS N N 15 115.8 0.114 . 1 . . . . . 29 HIS N . 50688 1 362 . 1 . 1 30 30 PRO HA H 1 4.44 0.002 . 1 . . . . . 30 PRO HA . 50688 1 363 . 1 . 1 30 30 PRO HB2 H 1 2.229 0.003 . 2 . . . . . 30 PRO HB2 . 50688 1 364 . 1 . 1 30 30 PRO HB3 H 1 1.701 0.002 . 2 . . . . . 30 PRO HB3 . 50688 1 365 . 1 . 1 30 30 PRO HG2 H 1 1.948 0.002 . 2 . . . . . 30 PRO HG2 . 50688 1 366 . 1 . 1 30 30 PRO HG3 H 1 1.698 0.003 . 2 . . . . . 30 PRO HG3 . 50688 1 367 . 1 . 1 30 30 PRO HD2 H 1 3.453 0.011 . 2 . . . . . 30 PRO HD2 . 50688 1 368 . 1 . 1 30 30 PRO HD3 H 1 3.433 0.007 . 2 . . . . . 30 PRO HD3 . 50688 1 369 . 1 . 1 30 30 PRO C C 13 176.573 0 . 1 . . . . . 30 PRO C . 50688 1 370 . 1 . 1 30 30 PRO CA C 13 64.585 0.063 . 1 . . . . . 30 PRO CA . 50688 1 371 . 1 . 1 30 30 PRO CB C 13 31.471 0 . 1 . . . . . 30 PRO CB . 50688 1 372 . 1 . 1 30 30 PRO CG C 13 27.253 0 . 1 . . . . . 30 PRO CG . 50688 1 373 . 1 . 1 30 30 PRO CD C 13 50.06 0 . 1 . . . . . 30 PRO CD . 50688 1 374 . 1 . 1 31 31 TYR H H 1 7.727 0.017 . 1 . . . . . 31 TYR H . 50688 1 375 . 1 . 1 31 31 TYR HA H 1 4.693 0.005 . 1 . . . . . 31 TYR HA . 50688 1 376 . 1 . 1 31 31 TYR HB2 H 1 3.251 0.004 . 2 . . . . . 31 TYR HB2 . 50688 1 377 . 1 . 1 31 31 TYR HB3 H 1 3.081 0.005 . 2 . . . . . 31 TYR HB3 . 50688 1 378 . 1 . 1 31 31 TYR C C 13 175.726 0.033 . 1 . . . . . 31 TYR C . 50688 1 379 . 1 . 1 31 31 TYR CA C 13 56.387 0.032 . 1 . . . . . 31 TYR CA . 50688 1 380 . 1 . 1 31 31 TYR CB C 13 37.863 0.052 . 1 . . . . . 31 TYR CB . 50688 1 381 . 1 . 1 31 31 TYR N N 15 115.455 0.104 . 1 . . . . . 31 TYR N . 50688 1 382 . 1 . 1 32 32 MET H H 1 7.387 0.016 . 1 . . . . . 32 MET H . 50688 1 383 . 1 . 1 32 32 MET HA H 1 4.392 0.002 . 1 . . . . . 32 MET HA . 50688 1 384 . 1 . 1 32 32 MET HB2 H 1 2.101 0.001 . 2 . . . . . 32 MET HB2 . 50688 1 385 . 1 . 1 32 32 MET HB3 H 1 2.001 0.002 . 2 . . . . . 32 MET HB3 . 50688 1 386 . 1 . 1 32 32 MET HG2 H 1 2.499 0.001 . 2 . . . . . 32 MET HG2 . 50688 1 387 . 1 . 1 32 32 MET HG3 H 1 2.376 0.003 . 2 . . . . . 32 MET HG3 . 50688 1 388 . 1 . 1 32 32 MET C C 13 175.16 0 . 1 . . . . . 32 MET C . 50688 1 389 . 1 . 1 32 32 MET CA C 13 56.177 0 . 1 . . . . . 32 MET CA . 50688 1 390 . 1 . 1 32 32 MET CB C 13 33.792 0.001 . 1 . . . . . 32 MET CB . 50688 1 391 . 1 . 1 32 32 MET CG C 13 32.386 0 . 1 . . . . . 32 MET CG . 50688 1 392 . 1 . 1 32 32 MET N N 15 122.519 0.012 . 1 . . . . . 32 MET N . 50688 1 393 . 1 . 1 33 33 LYS HA H 1 4.476 0.003 . 1 . . . . . 33 LYS HA . 50688 1 394 . 1 . 1 33 33 LYS HB2 H 1 1.994 0.003 . 2 . . . . . 33 LYS HB2 . 50688 1 395 . 1 . 1 33 33 LYS HB3 H 1 1.769 0.003 . 2 . . . . . 33 LYS HB3 . 50688 1 396 . 1 . 1 33 33 LYS HG2 H 1 1.478 0.002 . 2 . . . . . 33 LYS HG2 . 50688 1 397 . 1 . 1 33 33 LYS HG3 H 1 1.412 0.002 . 2 . . . . . 33 LYS HG3 . 50688 1 398 . 1 . 1 33 33 LYS HD2 H 1 1.714 0.002 . 1 . . . . . 33 LYS HD2 . 50688 1 399 . 1 . 1 33 33 LYS HD3 H 1 1.714 0.002 . 1 . . . . . 33 LYS HD3 . 50688 1 400 . 1 . 1 33 33 LYS HE2 H 1 3.055 0.002 . 1 . . . . . 33 LYS HE2 . 50688 1 401 . 1 . 1 33 33 LYS HE3 H 1 3.056 0.002 . 1 . . . . . 33 LYS HE3 . 50688 1 402 . 1 . 1 33 33 LYS C C 13 175.105 0 . 1 . . . . . 33 LYS C . 50688 1 403 . 1 . 1 33 33 LYS CA C 13 55.327 0.06 . 1 . . . . . 33 LYS CA . 50688 1 404 . 1 . 1 33 33 LYS CB C 13 33.25 0.018 . 1 . . . . . 33 LYS CB . 50688 1 405 . 1 . 1 33 33 LYS CG C 13 24.027 0 . 1 . . . . . 33 LYS CG . 50688 1 406 . 1 . 1 33 33 LYS CD C 13 28.581 0 . 1 . . . . . 33 LYS CD . 50688 1 407 . 1 . 1 33 33 LYS CE C 13 42.849 0 . 1 . . . . . 33 LYS CE . 50688 1 408 . 1 . 1 34 34 ASP H H 1 7.179 0.019 . 1 . . . . . 34 ASP H . 50688 1 409 . 1 . 1 34 34 ASP HA H 1 4.71 0.001 . 1 . . . . . 34 ASP HA . 50688 1 410 . 1 . 1 34 34 ASP HB2 H 1 2.879 0.005 . 2 . . . . . 34 ASP HB2 . 50688 1 411 . 1 . 1 34 34 ASP HB3 H 1 2.708 0.005 . 2 . . . . . 34 ASP HB3 . 50688 1 412 . 1 . 1 34 34 ASP C C 13 176.091 0.004 . 1 . . . . . 34 ASP C . 50688 1 413 . 1 . 1 34 34 ASP CA C 13 53.472 0.116 . 1 . . . . . 34 ASP CA . 50688 1 414 . 1 . 1 34 34 ASP CB C 13 42.274 0.07 . 1 . . . . . 34 ASP CB . 50688 1 415 . 1 . 1 34 34 ASP N N 15 118.628 0.109 . 1 . . . . . 34 ASP N . 50688 1 416 . 1 . 1 35 35 LEU H H 1 8.674 0.014 . 1 . . . . . 35 LEU H . 50688 1 417 . 1 . 1 35 35 LEU HA H 1 4.07 0.007 . 1 . . . . . 35 LEU HA . 50688 1 418 . 1 . 1 35 35 LEU HB2 H 1 1.647 0.005 . 2 . . . . . 35 LEU HB2 . 50688 1 419 . 1 . 1 35 35 LEU HB3 H 1 1.714 0.002 . 2 . . . . . 35 LEU HB3 . 50688 1 420 . 1 . 1 35 35 LEU HG H 1 1.713 0.003 . 1 . . . . . 35 LEU HG . 50688 1 421 . 1 . 1 35 35 LEU HD11 H 1 0.916 0.003 . 2 . . . . . 35 LEU HD11 . 50688 1 422 . 1 . 1 35 35 LEU HD12 H 1 0.916 0.003 . 2 . . . . . 35 LEU HD12 . 50688 1 423 . 1 . 1 35 35 LEU HD13 H 1 0.916 0.003 . 2 . . . . . 35 LEU HD13 . 50688 1 424 . 1 . 1 35 35 LEU HD21 H 1 0.952 0.002 . 2 . . . . . 35 LEU HD21 . 50688 1 425 . 1 . 1 35 35 LEU HD22 H 1 0.952 0.002 . 2 . . . . . 35 LEU HD22 . 50688 1 426 . 1 . 1 35 35 LEU HD23 H 1 0.952 0.002 . 2 . . . . . 35 LEU HD23 . 50688 1 427 . 1 . 1 35 35 LEU C C 13 178.926 0.011 . 1 . . . . . 35 LEU C . 50688 1 428 . 1 . 1 35 35 LEU CA C 13 57.599 0 . 1 . . . . . 35 LEU CA . 50688 1 429 . 1 . 1 35 35 LEU CB C 13 42.153 0 . 1 . . . . . 35 LEU CB . 50688 1 430 . 1 . 1 35 35 LEU CG C 13 26.894 0 . 1 . . . . . 35 LEU CG . 50688 1 431 . 1 . 1 35 35 LEU CD1 C 13 24.199 0 . 2 . . . . . 35 LEU CD1 . 50688 1 432 . 1 . 1 35 35 LEU CD2 C 13 25.102 0 . 2 . . . . . 35 LEU CD2 . 50688 1 433 . 1 . 1 35 35 LEU N N 15 126.55 0.087 . 1 . . . . . 35 LEU N . 50688 1 434 . 1 . 1 36 36 ASN H H 1 8.432 0.009 . 1 . . . . . 36 ASN H . 50688 1 435 . 1 . 1 36 36 ASN HA H 1 4.502 0.007 . 1 . . . . . 36 ASN HA . 50688 1 436 . 1 . 1 36 36 ASN HB2 H 1 2.996 0.001 . 2 . . . . . 36 ASN HB2 . 50688 1 437 . 1 . 1 36 36 ASN HB3 H 1 2.847 0.003 . 2 . . . . . 36 ASN HB3 . 50688 1 438 . 1 . 1 36 36 ASN HD21 H 1 7.79 0.005 . 1 . . . . . 36 ASN HD21 . 50688 1 439 . 1 . 1 36 36 ASN HD22 H 1 6.913 0.003 . 1 . . . . . 36 ASN HD22 . 50688 1 440 . 1 . 1 36 36 ASN C C 13 177.243 0 . 1 . . . . . 36 ASN C . 50688 1 441 . 1 . 1 36 36 ASN CA C 13 56.142 0.119 . 1 . . . . . 36 ASN CA . 50688 1 442 . 1 . 1 36 36 ASN CB C 13 38.013 0.014 . 1 . . . . . 36 ASN CB . 50688 1 443 . 1 . 1 36 36 ASN N N 15 118.696 0.04 . 1 . . . . . 36 ASN N . 50688 1 444 . 1 . 1 36 36 ASN ND2 N 15 113.666 0.025 . 1 . . . . . 36 ASN ND2 . 50688 1 445 . 1 . 1 37 37 ALA H H 1 7.862 0.002 . 1 . . . . . 37 ALA H . 50688 1 446 . 1 . 1 37 37 ALA HA H 1 4.215 0.006 . 1 . . . . . 37 ALA HA . 50688 1 447 . 1 . 1 37 37 ALA HB1 H 1 1.515 0.002 . 1 . . . . . 37 ALA HB1 . 50688 1 448 . 1 . 1 37 37 ALA HB2 H 1 1.515 0.002 . 1 . . . . . 37 ALA HB2 . 50688 1 449 . 1 . 1 37 37 ALA HB3 H 1 1.515 0.002 . 1 . . . . . 37 ALA HB3 . 50688 1 450 . 1 . 1 37 37 ALA C C 13 179.992 0 . 1 . . . . . 37 ALA C . 50688 1 451 . 1 . 1 37 37 ALA CA C 13 54.389 0.059 . 1 . . . . . 37 ALA CA . 50688 1 452 . 1 . 1 37 37 ALA CB C 13 18.782 0 . 1 . . . . . 37 ALA CB . 50688 1 453 . 1 . 1 37 37 ALA N N 15 124.32 0.046 . 1 . . . . . 37 ALA N . 50688 1 454 . 1 . 1 38 38 LEU H H 1 8.056 0.009 . 1 . . . . . 38 LEU H . 50688 1 455 . 1 . 1 38 38 LEU HA H 1 4.063 0.011 . 1 . . . . . 38 LEU HA . 50688 1 456 . 1 . 1 38 38 LEU HB2 H 1 1.882 0.005 . 2 . . . . . 38 LEU HB2 . 50688 1 457 . 1 . 1 38 38 LEU HB3 H 1 1.438 0.008 . 2 . . . . . 38 LEU HB3 . 50688 1 458 . 1 . 1 38 38 LEU HG H 1 1.641 0.001 . 1 . . . . . 38 LEU HG . 50688 1 459 . 1 . 1 38 38 LEU HD11 H 1 0.862 0.002 . 2 . . . . . 38 LEU HD11 . 50688 1 460 . 1 . 1 38 38 LEU HD12 H 1 0.862 0.002 . 2 . . . . . 38 LEU HD12 . 50688 1 461 . 1 . 1 38 38 LEU HD13 H 1 0.862 0.002 . 2 . . . . . 38 LEU HD13 . 50688 1 462 . 1 . 1 38 38 LEU HD21 H 1 0.86 0.001 . 2 . . . . . 38 LEU HD21 . 50688 1 463 . 1 . 1 38 38 LEU HD22 H 1 0.86 0.001 . 2 . . . . . 38 LEU HD22 . 50688 1 464 . 1 . 1 38 38 LEU HD23 H 1 0.86 0.001 . 2 . . . . . 38 LEU HD23 . 50688 1 465 . 1 . 1 38 38 LEU C C 13 178.648 0.012 . 1 . . . . . 38 LEU C . 50688 1 466 . 1 . 1 38 38 LEU CA C 13 57.463 0.09 . 1 . . . . . 38 LEU CA . 50688 1 467 . 1 . 1 38 38 LEU CB C 13 43.221 0.053 . 1 . . . . . 38 LEU CB . 50688 1 468 . 1 . 1 38 38 LEU CG C 13 27.849 0 . 1 . . . . . 38 LEU CG . 50688 1 469 . 1 . 1 38 38 LEU CD1 C 13 26.352 0 . 2 . . . . . 38 LEU CD1 . 50688 1 470 . 1 . 1 38 38 LEU CD2 C 13 23.73 0 . 2 . . . . . 38 LEU CD2 . 50688 1 471 . 1 . 1 38 38 LEU N N 15 118.261 0.06 . 1 . . . . . 38 LEU N . 50688 1 472 . 1 . 1 39 39 SER H H 1 8.232 0.012 . 1 . . . . . 39 SER H . 50688 1 473 . 1 . 1 39 39 SER HA H 1 4.193 0 . 1 . . . . . 39 SER HA . 50688 1 474 . 1 . 1 39 39 SER HB2 H 1 4.009 0 . 1 . . . . . 39 SER HB2 . 50688 1 475 . 1 . 1 39 39 SER HB3 H 1 4.009 0 . 1 . . . . . 39 SER HB3 . 50688 1 476 . 1 . 1 39 39 SER C C 13 175.32 0 . 1 . . . . . 39 SER C . 50688 1 477 . 1 . 1 39 39 SER CA C 13 61.916 0.114 . 1 . . . . . 39 SER CA . 50688 1 478 . 1 . 1 39 39 SER CB C 13 63.211 0.078 . 1 . . . . . 39 SER CB . 50688 1 479 . 1 . 1 39 39 SER N N 15 113.876 0.074 . 1 . . . . . 39 SER N . 50688 1 480 . 1 . 1 40 40 ALA H H 1 7.453 0.008 . 1 . . . . . 40 ALA H . 50688 1 481 . 1 . 1 40 40 ALA HA H 1 4.225 0.002 . 1 . . . . . 40 ALA HA . 50688 1 482 . 1 . 1 40 40 ALA HB1 H 1 1.499 0.005 . 1 . . . . . 40 ALA HB1 . 50688 1 483 . 1 . 1 40 40 ALA HB2 H 1 1.499 0.005 . 1 . . . . . 40 ALA HB2 . 50688 1 484 . 1 . 1 40 40 ALA HB3 H 1 1.499 0.005 . 1 . . . . . 40 ALA HB3 . 50688 1 485 . 1 . 1 40 40 ALA C C 13 179.035 0.012 . 1 . . . . . 40 ALA C . 50688 1 486 . 1 . 1 40 40 ALA CA C 13 54.219 0.114 . 1 . . . . . 40 ALA CA . 50688 1 487 . 1 . 1 40 40 ALA CB C 13 18.372 0.003 . 1 . . . . . 40 ALA CB . 50688 1 488 . 1 . 1 40 40 ALA N N 15 122.257 0.073 . 1 . . . . . 40 ALA N . 50688 1 489 . 1 . 1 41 41 LEU H H 1 7.385 0.007 . 1 . . . . . 41 LEU H . 50688 1 490 . 1 . 1 41 41 LEU HA H 1 4.244 0.006 . 1 . . . . . 41 LEU HA . 50688 1 491 . 1 . 1 41 41 LEU HB2 H 1 1.953 0.002 . 2 . . . . . 41 LEU HB2 . 50688 1 492 . 1 . 1 41 41 LEU HB3 H 1 1.453 0.003 . 2 . . . . . 41 LEU HB3 . 50688 1 493 . 1 . 1 41 41 LEU HG H 1 1.753 0.004 . 1 . . . . . 41 LEU HG . 50688 1 494 . 1 . 1 41 41 LEU HD11 H 1 0.628 0.002 . 2 . . . . . 41 LEU HD11 . 50688 1 495 . 1 . 1 41 41 LEU HD12 H 1 0.628 0.002 . 2 . . . . . 41 LEU HD12 . 50688 1 496 . 1 . 1 41 41 LEU HD13 H 1 0.628 0.002 . 2 . . . . . 41 LEU HD13 . 50688 1 497 . 1 . 1 41 41 LEU HD21 H 1 0.826 0.002 . 2 . . . . . 41 LEU HD21 . 50688 1 498 . 1 . 1 41 41 LEU HD22 H 1 0.826 0.002 . 2 . . . . . 41 LEU HD22 . 50688 1 499 . 1 . 1 41 41 LEU HD23 H 1 0.826 0.002 . 2 . . . . . 41 LEU HD23 . 50688 1 500 . 1 . 1 41 41 LEU C C 13 178.295 0 . 1 . . . . . 41 LEU C . 50688 1 501 . 1 . 1 41 41 LEU CA C 13 56.145 0.113 . 1 . . . . . 41 LEU CA . 50688 1 502 . 1 . 1 41 41 LEU CB C 13 42.31 0.037 . 1 . . . . . 41 LEU CB . 50688 1 503 . 1 . 1 41 41 LEU CG C 13 26.287 0 . 1 . . . . . 41 LEU CG . 50688 1 504 . 1 . 1 41 41 LEU CD1 C 13 25.727 0 . 2 . . . . . 41 LEU CD1 . 50688 1 505 . 1 . 1 41 41 LEU CD2 C 13 22.793 0 . 2 . . . . . 41 LEU CD2 . 50688 1 506 . 1 . 1 41 41 LEU N N 15 117.066 0.103 . 1 . . . . . 41 LEU N . 50688 1 507 . 1 . 1 42 42 VAL H H 1 7.588 0.006 . 1 . . . . . 42 VAL H . 50688 1 508 . 1 . 1 42 42 VAL HA H 1 3.562 0.022 . 1 . . . . . 42 VAL HA . 50688 1 509 . 1 . 1 42 42 VAL HB H 1 1.854 0.008 . 1 . . . . . 42 VAL HB . 50688 1 510 . 1 . 1 42 42 VAL HG11 H 1 0.819 0.003 . 2 . . . . . 42 VAL HG11 . 50688 1 511 . 1 . 1 42 42 VAL HG12 H 1 0.819 0.003 . 2 . . . . . 42 VAL HG12 . 50688 1 512 . 1 . 1 42 42 VAL HG13 H 1 0.819 0.003 . 2 . . . . . 42 VAL HG13 . 50688 1 513 . 1 . 1 42 42 VAL HG21 H 1 0.819 0.003 . 2 . . . . . 42 VAL HG21 . 50688 1 514 . 1 . 1 42 42 VAL HG22 H 1 0.819 0.003 . 2 . . . . . 42 VAL HG22 . 50688 1 515 . 1 . 1 42 42 VAL HG23 H 1 0.819 0.003 . 2 . . . . . 42 VAL HG23 . 50688 1 516 . 1 . 1 42 42 VAL C C 13 176.468 0 . 1 . . . . . 42 VAL C . 50688 1 517 . 1 . 1 42 42 VAL CA C 13 64.866 0.029 . 1 . . . . . 42 VAL CA . 50688 1 518 . 1 . 1 42 42 VAL CB C 13 31.711 0.08 . 1 . . . . . 42 VAL CB . 50688 1 519 . 1 . 1 42 42 VAL CG1 C 13 22.094 0 . 1 . . . . . 42 VAL CG1 . 50688 1 520 . 1 . 1 42 42 VAL CG2 C 13 22.094 0 . 1 . . . . . 42 VAL CG2 . 50688 1 521 . 1 . 1 42 42 VAL N N 15 119.438 0.049 . 1 . . . . . 42 VAL N . 50688 1 522 . 1 . 1 43 43 LEU H H 1 7.519 0.014 . 1 . . . . . 43 LEU H . 50688 1 523 . 1 . 1 43 43 LEU HA H 1 4.264 0.006 . 1 . . . . . 43 LEU HA . 50688 1 524 . 1 . 1 43 43 LEU HB2 H 1 1.671 0.004 . 2 . . . . . 43 LEU HB2 . 50688 1 525 . 1 . 1 43 43 LEU HB3 H 1 1.738 0.001 . 2 . . . . . 43 LEU HB3 . 50688 1 526 . 1 . 1 43 43 LEU HG H 1 1.738 0.001 . 1 . . . . . 43 LEU HG . 50688 1 527 . 1 . 1 43 43 LEU HD11 H 1 1.012 0.001 . 2 . . . . . 43 LEU HD11 . 50688 1 528 . 1 . 1 43 43 LEU HD12 H 1 1.012 0.001 . 2 . . . . . 43 LEU HD12 . 50688 1 529 . 1 . 1 43 43 LEU HD13 H 1 1.012 0.001 . 2 . . . . . 43 LEU HD13 . 50688 1 530 . 1 . 1 43 43 LEU HD21 H 1 0.955 0.001 . 2 . . . . . 43 LEU HD21 . 50688 1 531 . 1 . 1 43 43 LEU HD22 H 1 0.955 0.001 . 2 . . . . . 43 LEU HD22 . 50688 1 532 . 1 . 1 43 43 LEU HD23 H 1 0.955 0.001 . 2 . . . . . 43 LEU HD23 . 50688 1 533 . 1 . 1 43 43 LEU C C 13 176.219 0.011 . 1 . . . . . 43 LEU C . 50688 1 534 . 1 . 1 43 43 LEU CA C 13 55.157 0.129 . 1 . . . . . 43 LEU CA . 50688 1 535 . 1 . 1 43 43 LEU CB C 13 42.938 0.217 . 1 . . . . . 43 LEU CB . 50688 1 536 . 1 . 1 43 43 LEU CG C 13 26.755 0 . 1 . . . . . 43 LEU CG . 50688 1 537 . 1 . 1 43 43 LEU CD1 C 13 25.293 0 . 2 . . . . . 43 LEU CD1 . 50688 1 538 . 1 . 1 43 43 LEU CD2 C 13 23.227 0 . 2 . . . . . 43 LEU CD2 . 50688 1 539 . 1 . 1 43 43 LEU N N 15 121.079 0.152 . 1 . . . . . 43 LEU N . 50688 1 540 . 1 . 1 44 44 ASP H H 1 7.477 0.004 . 1 . . . . . 44 ASP H . 50688 1 541 . 1 . 1 44 44 ASP HA H 1 4.415 0.001 . 1 . . . . . 44 ASP HA . 50688 1 542 . 1 . 1 44 44 ASP HB2 H 1 2.687 0.001 . 2 . . . . . 44 ASP HB2 . 50688 1 543 . 1 . 1 44 44 ASP HB3 H 1 2.595 0.005 . 2 . . . . . 44 ASP HB3 . 50688 1 544 . 1 . 1 44 44 ASP CA C 13 56.273 0.029 . 1 . . . . . 44 ASP CA . 50688 1 545 . 1 . 1 44 44 ASP CB C 13 42.464 0 . 1 . . . . . 44 ASP CB . 50688 1 546 . 1 . 1 44 44 ASP N N 15 125.456 0.067 . 1 . . . . . 44 ASP N . 50688 1 stop_ save_