data_50160 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50160 _Entry.Title ; Point mutant of Oligosaccharyltransferase subunit, Ost4V23D ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-16 _Entry.Accession_date 2020-01-16 _Entry.Last_release_date 2020-01-17 _Entry.Original_release_date 2020-01-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.31 _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 1 _Entry.Generated_software_label $software_1_SPARKY _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 Bharat Chaudhary . P. . . 50160 2 David Zoetewey . L. . . 50160 3 Smita Mohanty . . . . 50160 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50160 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 82 50160 '15N chemical shifts' 39 50160 '1H chemical shifts' 245 50160 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 . . 2020-05-30 . original BMRB . 50160 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50159 'Oligosaccharyltransferase subunit Ost4p' 50160 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50160 _Citation.ID 1 _Citation.Name 'Chaudhary, Bharat P; Zoetewey, David L; Mohanty, Smita' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32328881 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C, 15N Resonance Assignments and Secondary Structure of Yeast Oligosaccharyltransferase Subunit Ost4 and Its Functionally Important Mutant Ost4V23D ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomelecular NMR Assignments' _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 2020 _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 Bharat Chaudhary . P. . . 50160 1 2 David Zoetewey . L. . . 50160 1 3 Smita Mohanty . . . . 50160 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'N-glycosylation, Solution NMR, Oligosaccharyltransferase, Ost4p, Congenital Disorders of Glycosylation, Membrane protein' 50160 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50160 _Assembly.ID 1 _Assembly.Name 'Point mutant of Oligosaccharyltransferase subunit, Ost4V23D' _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 'Point mutant Ost4V23D' 1 $entity_1_Ost4V23D . . yes Reconstituted no no . . . 50160 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1_Ost4V23D _Entity.Sf_category entity _Entity.Sf_framecode entity_1_Ost4V23D _Entity.Entry_ID 50160 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ost4V23D _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID Ost4V23D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MISDEQLNSLAITFGIVMMT LIDIYHAVDSTMSPKNRLEH HHHHH ; _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 45 _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 . _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 . MET . 50160 1 2 . ILE . 50160 1 3 . SER . 50160 1 4 . ASP . 50160 1 5 . GLU . 50160 1 6 . GLN . 50160 1 7 . LEU . 50160 1 8 . ASN . 50160 1 9 . SER . 50160 1 10 . LEU . 50160 1 11 . ALA . 50160 1 12 . ILE . 50160 1 13 . THR . 50160 1 14 . PHE . 50160 1 15 . GLY . 50160 1 16 . ILE . 50160 1 17 . VAL . 50160 1 18 . MET . 50160 1 19 . MET . 50160 1 20 . THR . 50160 1 21 . LEU . 50160 1 22 . ILE . 50160 1 23 . ASP . 50160 1 24 . ILE . 50160 1 25 . TYR . 50160 1 26 . HIS . 50160 1 27 . ALA . 50160 1 28 . VAL . 50160 1 29 . ASP . 50160 1 30 . SER . 50160 1 31 . THR . 50160 1 32 . MET . 50160 1 33 . SER . 50160 1 34 . PRO . 50160 1 35 . LYS . 50160 1 36 . ASN . 50160 1 37 . ARG . 50160 1 38 . LEU . 50160 1 39 . GLU . 50160 1 40 . HIS . 50160 1 41 . HIS . 50160 1 42 . HIS . 50160 1 43 . HIS . 50160 1 44 . HIS . 50160 1 45 . HIS . 50160 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 . MET 1 1 50160 1 . ILE 2 2 50160 1 . SER 3 3 50160 1 . ASP 4 4 50160 1 . GLU 5 5 50160 1 . GLN 6 6 50160 1 . LEU 7 7 50160 1 . ASN 8 8 50160 1 . SER 9 9 50160 1 . LEU 10 10 50160 1 . ALA 11 11 50160 1 . ILE 12 12 50160 1 . THR 13 13 50160 1 . PHE 14 14 50160 1 . GLY 15 15 50160 1 . ILE 16 16 50160 1 . VAL 17 17 50160 1 . MET 18 18 50160 1 . MET 19 19 50160 1 . THR 20 20 50160 1 . LEU 21 21 50160 1 . ILE 22 22 50160 1 . ASP 23 23 50160 1 . ILE 24 24 50160 1 . TYR 25 25 50160 1 . HIS 26 26 50160 1 . ALA 27 27 50160 1 . VAL 28 28 50160 1 . ASP 29 29 50160 1 . SER 30 30 50160 1 . THR 31 31 50160 1 . MET 32 32 50160 1 . SER 33 33 50160 1 . PRO 34 34 50160 1 . LYS 35 35 50160 1 . ASN 36 36 50160 1 . ARG 37 37 50160 1 . LEU 38 38 50160 1 . GLU 39 39 50160 1 . HIS 40 40 50160 1 . HIS 41 41 50160 1 . HIS 42 42 50160 1 . HIS 43 43 50160 1 . HIS 44 44 50160 1 . HIS 45 45 50160 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 50160 _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_Ost4V23D . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 50160 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 50160 _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_Ost4V23D . 'recombinant technology' 'Escherichia coli' . . . . . . . . plasmid . . Pet23a . . . 50160 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_Ost4V23D _Sample.Sf_category sample _Sample.Sf_framecode sample_1_Ost4V23D _Sample.Entry_ID 50160 _Sample.ID 1 _Sample.Name Ost4V23D _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100 mM DPC in 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 Ost4V23D [U-2H] . . 1 $entity_1_Ost4V23D . . 300 . . uM . . . . 50160 1 2 DPC [U-2H] . . . . . . 100 . . mM . . . . 50160 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1_Solution _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1_Solution _Sample_condition_list.Entry_ID 50160 _Sample_condition_list.ID 1 _Sample_condition_list.Name Solution _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' 0.35 0.15 mM 50160 1 pH 6.5 . pH 50160 1 pressure 1 . atm 50160 1 temperature 308 . K 50160 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1_SPARKY _Software.Sf_category software _Software.Sf_framecode software_1_SPARKY _Software.Entry_ID 50160 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 50160 1 'Cornilescu, Delaglio and Bax' . . 50160 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 50160 1 Goddard . . 50160 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50160 1 . collection 50160 1 . 'data analysis' 50160 1 . 'geometry optimization' 50160 1 . processing 50160 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1_800_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1_800_MHz _NMR_spectrometer.Entry_ID 50160 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Bruker, Varian' _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_1_900_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1_900_MHz _NMR_spectrometer.Entry_ID 50160 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Bruker, Varian' _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_1_600_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1_600_MHz _NMR_spectrometer.Entry_ID 50160 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name '600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Bruker, Varian' _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 50160 _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 '1 H- 15 N HSQC' no . . . . . . . . . . 1 $sample_1_Ost4V23D isotropic . . 1 $sample_conditions_1_Solution . . . 1 $NMR_spectrometer_1_800_MHz . . . . . . . . . . . . . . . . 50160 1 2 '1 H- 13 C HSQC' no . . . . . . . . . . 1 $sample_1_Ost4V23D isotropic . . 1 $sample_conditions_1_Solution . . . 1 $NMR_spectrometer_1_800_MHz . . . . . . . . . . . . . . . . 50160 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1_Ost4V23D isotropic . . 1 $sample_conditions_1_Solution . . . 1 $NMR_spectrometer_1_800_MHz . . . . . . . . . . . . . . . . 50160 1 4 '3D CBCACONH' no . . . . . . . . . . 1 $sample_1_Ost4V23D isotropic . . 1 $sample_conditions_1_Solution . . . 1 $NMR_spectrometer_1_800_MHz . . . . . . . . . . . . . . . . 50160 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1_Ost4V23D isotropic . . 1 $sample_conditions_1_Solution . . . 1 $NMR_spectrometer_1_800_MHz . . . . . . . . . . . . . . . . 50160 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1_Ost4V23D isotropic . . 1 $sample_conditions_1_Solution . . . 1 $NMR_spectrometer_1_800_MHz . . . . . . . . . . . . . . . . 50160 1 7 '3D HNHAHB' no . . . . . . . . . . 1 $sample_1_Ost4V23D isotropic . . 1 $sample_conditions_1_Solution . . . 1 $NMR_spectrometer_1_800_MHz . . . . . . . . . . . . . . . . 50160 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1_Ost4V23D isotropic . . 1 $sample_conditions_1_Solution . . . 1 $NMR_spectrometer_1_800_MHz . . . . . . . . . . . . . . . . 50160 1 9 '3D 13 C-edited HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1_Ost4V23D isotropic . . 1 $sample_conditions_1_Solution . . . 1 $NMR_spectrometer_1_800_MHz . . . . . . . . . . . . . . . . 50160 1 10 '3D H(CCO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1_Ost4V23D isotropic . . 1 $sample_conditions_1_Solution . . . 1 $NMR_spectrometer_1_800_MHz . . . . . . . . . . . . . . . . 50160 1 11 '3D 15 N-edited HSQC-TOCSY' no . . . . . . . . . . 1 $sample_1_Ost4V23D isotropic . . 1 $sample_conditions_1_Solution . . . 1 $NMR_spectrometer_1_800_MHz . . . . . . . . . . . . . . . . 50160 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1_1H__13C__15N _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1_1H__13C__15N _Chem_shift_reference.Entry_ID 50160 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1H, 13C, 15N' _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 water Carbon . . . . ppm 0 internal indirect 1 . . . . . 50160 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50160 1 N 15 water nitrogen . . . . ppm 0 external indirect 1 . . . . . 50160 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_1H__13C__15N _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_1H__13C__15N _Assigned_chem_shift_list.Entry_ID 50160 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H, 13C, 15N' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1_Solution _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1_1H__13C__15N _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 '1 H- 15 N HSQC' . . . 50160 1 2 '1 H- 13 C HSQC' . . . 50160 1 3 '3D HNCACB' . . . 50160 1 4 '3D CBCACONH' . . . 50160 1 5 '3D HNCA' . . . 50160 1 6 '3D HN(CO)CA' . . . 50160 1 7 '3D HNHAHB' . . . 50160 1 8 '3D HBHA(CO)NH' . . . 50160 1 9 '3D 13 C-edited HCCH-TOCSY' . . . 50160 1 10 '3D H(CCO)NH-TOCSY' . . . 50160 1 11 '3D 15 N-edited HSQC-TOCSY' . . . 50160 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 MET H H 1 8.972 0.013 . 1 . . . . . 1 MET H . 50160 1 2 . 1 . 1 1 1 MET HA H 1 4.352 0.008 . 1 . . . . . 1 MET HA . 50160 1 3 . 1 . 1 1 1 MET HB2 H 1 2.579 0.008 . 2 . . . . . 1 MET HB2 . 50160 1 4 . 1 . 1 1 1 MET HB3 H 1 2.579 0.008 . 2 . . . . . 1 MET HB3 . 50160 1 5 . 1 . 1 1 1 MET HG2 H 1 2.652 0.003 . 2 . . . . . 1 MET HG2 . 50160 1 6 . 1 . 1 1 1 MET HG3 H 1 2.652 0.003 . 2 . . . . . 1 MET HG3 . 50160 1 7 . 1 . 1 1 1 MET CA C 13 57.365 0.120 . 1 . . . . . 1 MET CA . 50160 1 8 . 1 . 1 1 1 MET CB C 13 33.709 0.055 . 1 . . . . . 1 MET CB . 50160 1 9 . 1 . 1 1 1 MET N N 15 122.383 0.065 . 1 . . . . . 1 MET N . 50160 1 10 . 1 . 1 2 2 ILE H H 1 7.695 0.008 . 1 . . . . . 2 ILE H . 50160 1 11 . 1 . 1 2 2 ILE HA H 1 4.447 0.007 . 1 . . . . . 2 ILE HA . 50160 1 12 . 1 . 1 2 2 ILE HB H 1 1.829 0.006 . 1 . . . . . 2 ILE HB . 50160 1 13 . 1 . 1 2 2 ILE HG12 H 1 1.544 0.007 . 2 . . . . . 2 ILE HG12 . 50160 1 14 . 1 . 1 2 2 ILE HG13 H 1 1.544 0.007 . 2 . . . . . 2 ILE HG13 . 50160 1 15 . 1 . 1 2 2 ILE HG21 H 1 1.192 0.011 . 1 . . . . . 2 ILE QG2 . 50160 1 16 . 1 . 1 2 2 ILE HG22 H 1 1.192 0.011 . 1 . . . . . 2 ILE QG2 . 50160 1 17 . 1 . 1 2 2 ILE HG23 H 1 1.192 0.011 . 1 . . . . . 2 ILE QG2 . 50160 1 18 . 1 . 1 2 2 ILE HD11 H 1 0.918 0.012 . 1 . . . . . 2 ILE QD1 . 50160 1 19 . 1 . 1 2 2 ILE HD12 H 1 0.918 0.012 . 1 . . . . . 2 ILE QD1 . 50160 1 20 . 1 . 1 2 2 ILE HD13 H 1 0.918 0.012 . 1 . . . . . 2 ILE QD1 . 50160 1 21 . 1 . 1 2 2 ILE CA C 13 59.753 0.084 . 1 . . . . . 2 ILE CA . 50160 1 22 . 1 . 1 2 2 ILE CB C 13 39.988 0.050 . 1 . . . . . 2 ILE CB . 50160 1 23 . 1 . 1 2 2 ILE N N 15 115.770 0.077 . 1 . . . . . 2 ILE N . 50160 1 24 . 1 . 1 3 3 SER H H 1 8.713 0.011 . 1 . . . . . 3 SER H . 50160 1 25 . 1 . 1 3 3 SER HA H 1 4.335 0.013 . 1 . . . . . 3 SER HA . 50160 1 26 . 1 . 1 3 3 SER HB2 H 1 3.979 0.009 . 2 . . . . . 3 SER HB2 . 50160 1 27 . 1 . 1 3 3 SER HB3 H 1 3.979 0.009 . 2 . . . . . 3 SER HB3 . 50160 1 28 . 1 . 1 3 3 SER CA C 13 57.656 0.005 . 1 . . . . . 3 SER CA . 50160 1 29 . 1 . 1 3 3 SER CB C 13 65.310 0.013 . 1 . . . . . 3 SER CB . 50160 1 30 . 1 . 1 3 3 SER N N 15 121.570 0.042 . 1 . . . . . 3 SER N . 50160 1 31 . 1 . 1 4 4 ASP H H 1 8.802 0.012 . 1 . . . . . 4 ASP H . 50160 1 32 . 1 . 1 4 4 ASP HA H 1 4.523 0.019 . 1 . . . . . 4 ASP HA . 50160 1 33 . 1 . 1 4 4 ASP HB2 H 1 2.647 0.021 . 2 . . . . . 4 ASP HB2 . 50160 1 34 . 1 . 1 4 4 ASP HB3 H 1 2.647 0.021 . 2 . . . . . 4 ASP HB3 . 50160 1 35 . 1 . 1 4 4 ASP CA C 13 57.626 0.009 . 1 . . . . . 4 ASP CA . 50160 1 36 . 1 . 1 4 4 ASP CB C 13 40.466 0.117 . 1 . . . . . 4 ASP CB . 50160 1 37 . 1 . 1 4 4 ASP N N 15 122.050 0.031 . 1 . . . . . 4 ASP N . 50160 1 38 . 1 . 1 5 5 GLU H H 1 8.686 0.011 . 1 . . . . . 5 GLU H . 50160 1 39 . 1 . 1 5 5 GLU HA H 1 4.095 0.007 . 1 . . . . . 5 GLU HA . 50160 1 40 . 1 . 1 5 5 GLU HB2 H 1 2.052 0.022 . 2 . . . . . 5 GLU HB2 . 50160 1 41 . 1 . 1 5 5 GLU HB3 H 1 2.052 0.022 . 2 . . . . . 5 GLU HB3 . 50160 1 42 . 1 . 1 5 5 GLU HG2 H 1 2.356 0.020 . 2 . . . . . 5 GLU HG2 . 50160 1 43 . 1 . 1 5 5 GLU HG3 H 1 2.356 0.020 . 2 . . . . . 5 GLU HG3 . 50160 1 44 . 1 . 1 5 5 GLU CA C 13 59.855 0.065 . 1 . . . . . 5 GLU CA . 50160 1 45 . 1 . 1 5 5 GLU CB C 13 29.438 0.007 . 1 . . . . . 5 GLU CB . 50160 1 46 . 1 . 1 5 5 GLU N N 15 119.632 0.066 . 1 . . . . . 5 GLU N . 50160 1 47 . 1 . 1 6 6 GLN H H 1 7.878 0.009 . 1 . . . . . 6 GLN H . 50160 1 48 . 1 . 1 6 6 GLN HA H 1 4.125 0.006 . 1 . . . . . 6 GLN HA . 50160 1 49 . 1 . 1 6 6 GLN HB2 H 1 2.412 0.000 . 2 . . . . . 6 GLN HB2 . 50160 1 50 . 1 . 1 6 6 GLN HB3 H 1 2.412 0.000 . 2 . . . . . 6 GLN HB3 . 50160 1 51 . 1 . 1 6 6 GLN HG2 H 1 3.063 0.000 . 2 . . . . . 6 GLN HG2 . 50160 1 52 . 1 . 1 6 6 GLN HG3 H 1 3.063 0.000 . 2 . . . . . 6 GLN HG3 . 50160 1 53 . 1 . 1 6 6 GLN CA C 13 58.719 0.027 . 1 . . . . . 6 GLN CA . 50160 1 54 . 1 . 1 6 6 GLN CB C 13 28.980 0.041 . 1 . . . . . 6 GLN CB . 50160 1 55 . 1 . 1 6 6 GLN N N 15 120.224 0.035 . 1 . . . . . 6 GLN N . 50160 1 56 . 1 . 1 7 7 LEU H H 1 8.343 0.020 . 1 . . . . . 7 LEU H . 50160 1 57 . 1 . 1 7 7 LEU HA H 1 4.032 0.015 . 1 . . . . . 7 LEU HA . 50160 1 58 . 1 . 1 7 7 LEU HB2 H 1 1.743 0.014 . 2 . . . . . 7 LEU HB2 . 50160 1 59 . 1 . 1 7 7 LEU HB3 H 1 1.743 0.014 . 2 . . . . . 7 LEU HB3 . 50160 1 60 . 1 . 1 7 7 LEU HG H 1 1.446 0.000 . 1 . . . . . 7 LEU HG . 50160 1 61 . 1 . 1 7 7 LEU HD11 H 1 0.899 0.007 . 2 . . . . . 7 LEU QD1 . 50160 1 62 . 1 . 1 7 7 LEU HD12 H 1 0.899 0.007 . 2 . . . . . 7 LEU QD1 . 50160 1 63 . 1 . 1 7 7 LEU HD13 H 1 0.899 0.007 . 2 . . . . . 7 LEU QD1 . 50160 1 64 . 1 . 1 7 7 LEU HD21 H 1 0.899 0.007 . 2 . . . . . 7 LEU QD2 . 50160 1 65 . 1 . 1 7 7 LEU HD22 H 1 0.899 0.007 . 2 . . . . . 7 LEU QD2 . 50160 1 66 . 1 . 1 7 7 LEU HD23 H 1 0.899 0.007 . 2 . . . . . 7 LEU QD2 . 50160 1 67 . 1 . 1 7 7 LEU CA C 13 58.342 0.131 . 1 . . . . . 7 LEU CA . 50160 1 68 . 1 . 1 7 7 LEU CB C 13 41.330 0.029 . 1 . . . . . 7 LEU CB . 50160 1 69 . 1 . 1 7 7 LEU N N 15 120.563 0.017 . 1 . . . . . 7 LEU N . 50160 1 70 . 1 . 1 8 8 ASN H H 1 8.227 0.012 . 1 . . . . . 8 ASN H . 50160 1 71 . 1 . 1 8 8 ASN HA H 1 4.431 0.008 . 1 . . . . . 8 ASN HA . 50160 1 72 . 1 . 1 8 8 ASN HB2 H 1 2.858 0.017 . 2 . . . . . 8 ASN HB2 . 50160 1 73 . 1 . 1 8 8 ASN HB3 H 1 2.858 0.017 . 2 . . . . . 8 ASN HB3 . 50160 1 74 . 1 . 1 8 8 ASN CA C 13 56.489 0.012 . 1 . . . . . 8 ASN CA . 50160 1 75 . 1 . 1 8 8 ASN CB C 13 38.799 0.050 . 1 . . . . . 8 ASN CB . 50160 1 76 . 1 . 1 8 8 ASN N N 15 117.175 0.064 . 1 . . . . . 8 ASN N . 50160 1 77 . 1 . 1 9 9 SER H H 1 7.915 0.010 . 1 . . . . . 9 SER H . 50160 1 78 . 1 . 1 9 9 SER HA H 1 4.264 0.004 . 1 . . . . . 9 SER HA . 50160 1 79 . 1 . 1 9 9 SER HB2 H 1 4.030 0.004 . 2 . . . . . 9 SER HB2 . 50160 1 80 . 1 . 1 9 9 SER HB3 H 1 4.030 0.004 . 2 . . . . . 9 SER HB3 . 50160 1 81 . 1 . 1 9 9 SER CA C 13 61.742 0.033 . 1 . . . . . 9 SER CA . 50160 1 82 . 1 . 1 9 9 SER CB C 13 62.921 0.003 . 1 . . . . . 9 SER CB . 50160 1 83 . 1 . 1 9 9 SER N N 15 114.430 0.035 . 1 . . . . . 9 SER N . 50160 1 84 . 1 . 1 10 10 LEU H H 1 8.293 0.010 . 1 . . . . . 10 LEU H . 50160 1 85 . 1 . 1 10 10 LEU HA H 1 4.050 0.026 . 1 . . . . . 10 LEU HA . 50160 1 86 . 1 . 1 10 10 LEU HB2 H 1 1.932 0.016 . 2 . . . . . 10 LEU HB2 . 50160 1 87 . 1 . 1 10 10 LEU HB3 H 1 1.932 0.016 . 2 . . . . . 10 LEU HB3 . 50160 1 88 . 1 . 1 10 10 LEU HG H 1 1.587 0.004 . 1 . . . . . 10 LEU HG . 50160 1 89 . 1 . 1 10 10 LEU HD11 H 1 0.856 0.000 . 2 . . . . . 10 LEU QD1 . 50160 1 90 . 1 . 1 10 10 LEU HD12 H 1 0.856 0.000 . 2 . . . . . 10 LEU QD1 . 50160 1 91 . 1 . 1 10 10 LEU HD13 H 1 0.856 0.000 . 2 . . . . . 10 LEU QD1 . 50160 1 92 . 1 . 1 10 10 LEU HD21 H 1 0.856 0.000 . 2 . . . . . 10 LEU QD2 . 50160 1 93 . 1 . 1 10 10 LEU HD22 H 1 0.856 0.000 . 2 . . . . . 10 LEU QD2 . 50160 1 94 . 1 . 1 10 10 LEU HD23 H 1 0.856 0.000 . 2 . . . . . 10 LEU QD2 . 50160 1 95 . 1 . 1 10 10 LEU CA C 13 58.332 0.166 . 1 . . . . . 10 LEU CA . 50160 1 96 . 1 . 1 10 10 LEU CB C 13 41.918 0.058 . 1 . . . . . 10 LEU CB . 50160 1 97 . 1 . 1 10 10 LEU N N 15 123.137 0.026 . 1 . . . . . 10 LEU N . 50160 1 98 . 1 . 1 11 11 ALA H H 1 8.354 0.007 . 1 . . . . . 11 ALA H . 50160 1 99 . 1 . 1 11 11 ALA HA H 1 4.027 0.017 . 1 . . . . . 11 ALA HA . 50160 1 100 . 1 . 1 11 11 ALA HB1 H 1 1.580 0.010 . 1 . . . . . 11 ALA HB . 50160 1 101 . 1 . 1 11 11 ALA HB2 H 1 1.580 0.010 . 1 . . . . . 11 ALA HB . 50160 1 102 . 1 . 1 11 11 ALA HB3 H 1 1.580 0.010 . 1 . . . . . 11 ALA HB . 50160 1 103 . 1 . 1 11 11 ALA CA C 13 55.803 0.091 . 1 . . . . . 11 ALA CA . 50160 1 104 . 1 . 1 11 11 ALA CB C 13 18.382 0.020 . 1 . . . . . 11 ALA CB . 50160 1 105 . 1 . 1 11 11 ALA N N 15 121.402 0.044 . 1 . . . . . 11 ALA N . 50160 1 106 . 1 . 1 12 12 ILE H H 1 8.003 0.021 . 1 . . . . . 12 ILE H . 50160 1 107 . 1 . 1 12 12 ILE HA H 1 4.011 0.016 . 1 . . . . . 12 ILE HA . 50160 1 108 . 1 . 1 12 12 ILE HB H 1 2.063 0.016 . 1 . . . . . 12 ILE HB . 50160 1 109 . 1 . 1 12 12 ILE HG12 H 1 1.799 0.014 . 2 . . . . . 12 ILE HG12 . 50160 1 110 . 1 . 1 12 12 ILE HG13 H 1 1.799 0.014 . 2 . . . . . 12 ILE HG13 . 50160 1 111 . 1 . 1 12 12 ILE HG21 H 1 1.270 0.011 . 1 . . . . . 12 ILE QG2 . 50160 1 112 . 1 . 1 12 12 ILE HG22 H 1 1.270 0.011 . 1 . . . . . 12 ILE QG2 . 50160 1 113 . 1 . 1 12 12 ILE HG23 H 1 1.270 0.011 . 1 . . . . . 12 ILE QG2 . 50160 1 114 . 1 . 1 12 12 ILE HD11 H 1 0.939 0.004 . 1 . . . . . 12 ILE QD1 . 50160 1 115 . 1 . 1 12 12 ILE HD12 H 1 0.939 0.004 . 1 . . . . . 12 ILE QD1 . 50160 1 116 . 1 . 1 12 12 ILE HD13 H 1 0.939 0.004 . 1 . . . . . 12 ILE QD1 . 50160 1 117 . 1 . 1 12 12 ILE CA C 13 59.411 0.000 . 1 . . . . . 12 ILE CA . 50160 1 118 . 1 . 1 12 12 ILE CB C 13 38.152 0.047 . 1 . . . . . 12 ILE CB . 50160 1 119 . 1 . 1 12 12 ILE N N 15 118.362 0.041 . 1 . . . . . 12 ILE N . 50160 1 120 . 1 . 1 13 13 THR H H 1 7.969 0.022 . 1 . . . . . 13 THR H . 50160 1 121 . 1 . 1 13 13 THR HA H 1 4.251 0.014 . 1 . . . . . 13 THR HA . 50160 1 122 . 1 . 1 13 13 THR HG21 H 1 1.765 0.006 . 1 . . . . . 13 THR QG2 . 50160 1 123 . 1 . 1 13 13 THR HG22 H 1 1.765 0.006 . 1 . . . . . 13 THR QG2 . 50160 1 124 . 1 . 1 13 13 THR HG23 H 1 1.765 0.006 . 1 . . . . . 13 THR QG2 . 50160 1 125 . 1 . 1 13 13 THR CB C 13 67.518 0.000 . 1 . . . . . 13 THR CB . 50160 1 126 . 1 . 1 13 13 THR N N 15 114.934 0.036 . 1 . . . . . 13 THR N . 50160 1 127 . 1 . 1 14 14 PHE H H 1 8.963 0.009 . 1 . . . . . 14 PHE H . 50160 1 128 . 1 . 1 14 14 PHE HA H 1 3.169 0.011 . 1 . . . . . 14 PHE HA . 50160 1 129 . 1 . 1 14 14 PHE HB2 H 1 2.696 0.000 . 2 . . . . . 14 PHE HB2 . 50160 1 130 . 1 . 1 14 14 PHE HB3 H 1 2.696 0.000 . 2 . . . . . 14 PHE HB3 . 50160 1 131 . 1 . 1 14 14 PHE CA C 13 61.712 0.035 . 1 . . . . . 14 PHE CA . 50160 1 132 . 1 . 1 14 14 PHE CB C 13 38.942 0.040 . 1 . . . . . 14 PHE CB . 50160 1 133 . 1 . 1 14 14 PHE N N 15 120.496 0.032 . 1 . . . . . 14 PHE N . 50160 1 134 . 1 . 1 15 15 GLY H H 1 8.300 0.012 . 1 . . . . . 15 GLY H . 50160 1 135 . 1 . 1 15 15 GLY HA2 H 1 4.005 0.011 . 2 . . . . . 15 GLY HA2 . 50160 1 136 . 1 . 1 15 15 GLY HA3 H 1 3.712 0.006 . 2 . . . . . 15 GLY HA3 . 50160 1 137 . 1 . 1 15 15 GLY CA C 13 47.794 0.041 . 1 . . . . . 15 GLY CA . 50160 1 138 . 1 . 1 15 15 GLY N N 15 106.719 0.045 . 1 . . . . . 15 GLY N . 50160 1 139 . 1 . 1 16 16 ILE H H 1 7.932 0.008 . 1 . . . . . 16 ILE H . 50160 1 140 . 1 . 1 16 16 ILE HA H 1 3.862 0.021 . 1 . . . . . 16 ILE HA . 50160 1 141 . 1 . 1 16 16 ILE HB H 1 2.072 0.017 . 1 . . . . . 16 ILE HB . 50160 1 142 . 1 . 1 16 16 ILE HG21 H 1 1.179 0.030 . 1 . . . . . 16 ILE QG2 . 50160 1 143 . 1 . 1 16 16 ILE HG22 H 1 1.179 0.030 . 1 . . . . . 16 ILE QG2 . 50160 1 144 . 1 . 1 16 16 ILE HG23 H 1 1.179 0.030 . 1 . . . . . 16 ILE QG2 . 50160 1 145 . 1 . 1 16 16 ILE HD11 H 1 0.929 0.014 . 1 . . . . . 16 ILE QD1 . 50160 1 146 . 1 . 1 16 16 ILE HD12 H 1 0.929 0.014 . 1 . . . . . 16 ILE QD1 . 50160 1 147 . 1 . 1 16 16 ILE HD13 H 1 0.929 0.014 . 1 . . . . . 16 ILE QD1 . 50160 1 148 . 1 . 1 16 16 ILE CA C 13 64.792 0.111 . 1 . . . . . 16 ILE CA . 50160 1 149 . 1 . 1 16 16 ILE N N 15 122.078 0.060 . 1 . . . . . 16 ILE N . 50160 1 150 . 1 . 1 17 17 VAL H H 1 8.281 0.009 . 1 . . . . . 17 VAL H . 50160 1 151 . 1 . 1 17 17 VAL HA H 1 3.514 0.009 . 1 . . . . . 17 VAL HA . 50160 1 152 . 1 . 1 17 17 VAL HB H 1 2.229 0.009 . 1 . . . . . 17 VAL HB . 50160 1 153 . 1 . 1 17 17 VAL HG11 H 1 0.874 0.011 . 2 . . . . . 17 VAL QG1 . 50160 1 154 . 1 . 1 17 17 VAL HG12 H 1 0.874 0.011 . 2 . . . . . 17 VAL QG1 . 50160 1 155 . 1 . 1 17 17 VAL HG13 H 1 0.874 0.011 . 2 . . . . . 17 VAL QG1 . 50160 1 156 . 1 . 1 17 17 VAL HG21 H 1 1.038 0.017 . 2 . . . . . 17 VAL QG2 . 50160 1 157 . 1 . 1 17 17 VAL HG22 H 1 1.038 0.017 . 2 . . . . . 17 VAL QG2 . 50160 1 158 . 1 . 1 17 17 VAL HG23 H 1 1.038 0.017 . 2 . . . . . 17 VAL QG2 . 50160 1 159 . 1 . 1 17 17 VAL CA C 13 67.096 0.033 . 1 . . . . . 17 VAL CA . 50160 1 160 . 1 . 1 17 17 VAL CB C 13 31.481 0.123 . 1 . . . . . 17 VAL CB . 50160 1 161 . 1 . 1 17 17 VAL CG1 C 13 21.285 0.028 . 1 . . . . . 17 VAL CG1 . 50160 1 162 . 1 . 1 17 17 VAL N N 15 122.677 0.028 . 1 . . . . . 17 VAL N . 50160 1 163 . 1 . 1 18 18 MET H H 1 8.443 0.006 . 1 . . . . . 18 MET H . 50160 1 164 . 1 . 1 18 18 MET HA H 1 4.091 0.027 . 1 . . . . . 18 MET HA . 50160 1 165 . 1 . 1 18 18 MET HB2 H 1 1.962 0.020 . 2 . . . . . 18 MET HB2 . 50160 1 166 . 1 . 1 18 18 MET HB3 H 1 1.962 0.020 . 2 . . . . . 18 MET HB3 . 50160 1 167 . 1 . 1 18 18 MET HG2 H 1 2.286 0.013 . 2 . . . . . 18 MET HG2 . 50160 1 168 . 1 . 1 18 18 MET HG3 H 1 2.286 0.013 . 2 . . . . . 18 MET HG3 . 50160 1 169 . 1 . 1 18 18 MET CA C 13 58.451 0.028 . 1 . . . . . 18 MET CA . 50160 1 170 . 1 . 1 18 18 MET CB C 13 31.873 0.032 . 1 . . . . . 18 MET CB . 50160 1 171 . 1 . 1 18 18 MET CG C 13 32.111 0.029 . 1 . . . . . 18 MET CG . 50160 1 172 . 1 . 1 18 18 MET N N 15 117.751 0.079 . 1 . . . . . 18 MET N . 50160 1 173 . 1 . 1 19 19 MET H H 1 8.170 0.013 . 1 . . . . . 19 MET H . 50160 1 174 . 1 . 1 19 19 MET HA H 1 4.181 0.011 . 1 . . . . . 19 MET HA . 50160 1 175 . 1 . 1 19 19 MET HB2 H 1 2.199 0.011 . 2 . . . . . 19 MET HB2 . 50160 1 176 . 1 . 1 19 19 MET HB3 H 1 2.199 0.011 . 2 . . . . . 19 MET HB3 . 50160 1 177 . 1 . 1 19 19 MET HG2 H 1 2.699 0.013 . 2 . . . . . 19 MET HG2 . 50160 1 178 . 1 . 1 19 19 MET HG3 H 1 2.699 0.013 . 2 . . . . . 19 MET HG3 . 50160 1 179 . 1 . 1 19 19 MET CA C 13 58.413 0.037 . 1 . . . . . 19 MET CA . 50160 1 180 . 1 . 1 19 19 MET CB C 13 32.031 0.079 . 1 . . . . . 19 MET CB . 50160 1 181 . 1 . 1 19 19 MET N N 15 116.210 0.065 . 1 . . . . . 19 MET N . 50160 1 182 . 1 . 1 20 20 THR H H 1 7.943 0.008 . 1 . . . . . 20 THR H . 50160 1 183 . 1 . 1 20 20 THR HA H 1 4.282 0.000 . 1 . . . . . 20 THR HA . 50160 1 184 . 1 . 1 20 20 THR HB H 1 4.382 0.009 . 1 . . . . . 20 THR HB . 50160 1 185 . 1 . 1 20 20 THR HG21 H 1 1.786 0.006 . 1 . . . . . 20 THR QG2 . 50160 1 186 . 1 . 1 20 20 THR HG22 H 1 1.786 0.006 . 1 . . . . . 20 THR QG2 . 50160 1 187 . 1 . 1 20 20 THR HG23 H 1 1.786 0.006 . 1 . . . . . 20 THR QG2 . 50160 1 188 . 1 . 1 20 20 THR CB C 13 67.041 0.000 . 1 . . . . . 20 THR CB . 50160 1 189 . 1 . 1 20 20 THR N N 15 116.639 0.047 . 1 . . . . . 20 THR N . 50160 1 190 . 1 . 1 21 21 LEU H H 1 8.230 0.011 . 1 . . . . . 21 LEU H . 50160 1 191 . 1 . 1 21 21 LEU HA H 1 4.023 0.015 . 1 . . . . . 21 LEU HA . 50160 1 192 . 1 . 1 21 21 LEU HB2 H 1 1.427 0.010 . 2 . . . . . 21 LEU HB2 . 50160 1 193 . 1 . 1 21 21 LEU HB3 H 1 1.427 0.010 . 2 . . . . . 21 LEU HB3 . 50160 1 194 . 1 . 1 21 21 LEU HG H 1 1.249 0.009 . 1 . . . . . 21 LEU HG . 50160 1 195 . 1 . 1 21 21 LEU HD11 H 1 0.838 0.016 . 2 . . . . . 21 LEU QD1 . 50160 1 196 . 1 . 1 21 21 LEU HD12 H 1 0.838 0.016 . 2 . . . . . 21 LEU QD1 . 50160 1 197 . 1 . 1 21 21 LEU HD13 H 1 0.838 0.016 . 2 . . . . . 21 LEU QD1 . 50160 1 198 . 1 . 1 21 21 LEU HD21 H 1 0.838 0.016 . 2 . . . . . 21 LEU QD2 . 50160 1 199 . 1 . 1 21 21 LEU HD22 H 1 0.838 0.016 . 2 . . . . . 21 LEU QD2 . 50160 1 200 . 1 . 1 21 21 LEU HD23 H 1 0.838 0.016 . 2 . . . . . 21 LEU QD2 . 50160 1 201 . 1 . 1 21 21 LEU CA C 13 58.379 0.112 . 1 . . . . . 21 LEU CA . 50160 1 202 . 1 . 1 21 21 LEU CB C 13 41.272 0.051 . 1 . . . . . 21 LEU CB . 50160 1 203 . 1 . 1 21 21 LEU N N 15 121.081 0.037 . 1 . . . . . 21 LEU N . 50160 1 204 . 1 . 1 22 22 ILE H H 1 8.153 0.011 . 1 . . . . . 22 ILE H . 50160 1 205 . 1 . 1 22 22 ILE HA H 1 3.597 0.015 . 1 . . . . . 22 ILE HA . 50160 1 206 . 1 . 1 22 22 ILE HB H 1 1.828 0.012 . 1 . . . . . 22 ILE HB . 50160 1 207 . 1 . 1 22 22 ILE HD11 H 1 0.905 0.016 . 1 . . . . . 22 ILE QD1 . 50160 1 208 . 1 . 1 22 22 ILE HD12 H 1 0.905 0.016 . 1 . . . . . 22 ILE QD1 . 50160 1 209 . 1 . 1 22 22 ILE HD13 H 1 0.905 0.016 . 1 . . . . . 22 ILE QD1 . 50160 1 210 . 1 . 1 22 22 ILE CA C 13 65.745 0.040 . 1 . . . . . 22 ILE CA . 50160 1 211 . 1 . 1 22 22 ILE CB C 13 37.809 0.077 . 1 . . . . . 22 ILE CB . 50160 1 212 . 1 . 1 22 22 ILE N N 15 119.199 0.052 . 1 . . . . . 22 ILE N . 50160 1 213 . 1 . 1 23 23 ASP H H 1 7.853 0.016 . 1 . . . . . 23 ASP H . 50160 1 214 . 1 . 1 23 23 ASP HA H 1 4.269 0.008 . 1 . . . . . 23 ASP HA . 50160 1 215 . 1 . 1 23 23 ASP HB2 H 1 1.547 0.000 . 2 . . . . . 23 ASP HB2 . 50160 1 216 . 1 . 1 23 23 ASP HB3 H 1 1.547 0.000 . 2 . . . . . 23 ASP HB3 . 50160 1 217 . 1 . 1 23 23 ASP CA C 13 57.799 0.002 . 1 . . . . . 23 ASP CA . 50160 1 218 . 1 . 1 23 23 ASP CB C 13 40.525 0.124 . 1 . . . . . 23 ASP CB . 50160 1 219 . 1 . 1 23 23 ASP N N 15 120.548 0.043 . 1 . . . . . 23 ASP N . 50160 1 220 . 1 . 1 24 24 ILE H H 1 8.294 0.012 . 1 . . . . . 24 ILE H . 50160 1 221 . 1 . 1 24 24 ILE HA H 1 3.761 0.013 . 1 . . . . . 24 ILE HA . 50160 1 222 . 1 . 1 24 24 ILE HB H 1 2.036 0.017 . 1 . . . . . 24 ILE HB . 50160 1 223 . 1 . 1 24 24 ILE HG12 H 1 1.569 0.014 . 2 . . . . . 24 ILE HG12 . 50160 1 224 . 1 . 1 24 24 ILE HG13 H 1 1.569 0.014 . 2 . . . . . 24 ILE HG13 . 50160 1 225 . 1 . 1 24 24 ILE HG21 H 1 1.268 0.000 . 1 . . . . . 24 ILE QG2 . 50160 1 226 . 1 . 1 24 24 ILE HG22 H 1 1.268 0.000 . 1 . . . . . 24 ILE QG2 . 50160 1 227 . 1 . 1 24 24 ILE HG23 H 1 1.268 0.000 . 1 . . . . . 24 ILE QG2 . 50160 1 228 . 1 . 1 24 24 ILE HD11 H 1 0.883 0.011 . 1 . . . . . 24 ILE QD1 . 50160 1 229 . 1 . 1 24 24 ILE HD12 H 1 0.883 0.011 . 1 . . . . . 24 ILE QD1 . 50160 1 230 . 1 . 1 24 24 ILE HD13 H 1 0.883 0.011 . 1 . . . . . 24 ILE QD1 . 50160 1 231 . 1 . 1 24 24 ILE CA C 13 65.267 0.002 . 1 . . . . . 24 ILE CA . 50160 1 232 . 1 . 1 24 24 ILE CB C 13 37.918 0.170 . 1 . . . . . 24 ILE CB . 50160 1 233 . 1 . 1 24 24 ILE N N 15 121.190 0.095 . 1 . . . . . 24 ILE N . 50160 1 234 . 1 . 1 25 25 TYR H H 1 8.498 0.010 . 1 . . . . . 25 TYR H . 50160 1 235 . 1 . 1 25 25 TYR HA H 1 4.131 0.018 . 1 . . . . . 25 TYR HA . 50160 1 236 . 1 . 1 25 25 TYR HB2 H 1 3.216 0.023 . 2 . . . . . 25 TYR HB2 . 50160 1 237 . 1 . 1 25 25 TYR HB3 H 1 3.216 0.023 . 2 . . . . . 25 TYR HB3 . 50160 1 238 . 1 . 1 25 25 TYR CA C 13 61.694 0.084 . 1 . . . . . 25 TYR CA . 50160 1 239 . 1 . 1 25 25 TYR CB C 13 38.487 0.299 . 1 . . . . . 25 TYR CB . 50160 1 240 . 1 . 1 25 25 TYR N N 15 120.678 0.040 . 1 . . . . . 25 TYR N . 50160 1 241 . 1 . 1 26 26 HIS H H 1 8.357 0.015 . 1 . . . . . 26 HIS H . 50160 1 242 . 1 . 1 26 26 HIS HA H 1 4.042 0.022 . 1 . . . . . 26 HIS HA . 50160 1 243 . 1 . 1 26 26 HIS HB2 H 1 3.004 0.014 . 2 . . . . . 26 HIS HB2 . 50160 1 244 . 1 . 1 26 26 HIS HB3 H 1 3.004 0.014 . 2 . . . . . 26 HIS HB3 . 50160 1 245 . 1 . 1 26 26 HIS CA C 13 58.438 0.351 . 1 . . . . . 26 HIS CA . 50160 1 246 . 1 . 1 26 26 HIS CB C 13 28.994 0.025 . 1 . . . . . 26 HIS CB . 50160 1 247 . 1 . 1 26 26 HIS N N 15 115.110 0.077 . 1 . . . . . 26 HIS N . 50160 1 248 . 1 . 1 27 27 ALA H H 1 8.033 0.017 . 1 . . . . . 27 ALA H . 50160 1 249 . 1 . 1 27 27 ALA HA H 1 4.302 0.011 . 1 . . . . . 27 ALA HA . 50160 1 250 . 1 . 1 27 27 ALA HB1 H 1 1.551 0.012 . 1 . . . . . 27 ALA HB . 50160 1 251 . 1 . 1 27 27 ALA HB2 H 1 1.551 0.012 . 1 . . . . . 27 ALA HB . 50160 1 252 . 1 . 1 27 27 ALA HB3 H 1 1.551 0.012 . 1 . . . . . 27 ALA HB . 50160 1 253 . 1 . 1 27 27 ALA CA C 13 54.208 0.026 . 1 . . . . . 27 ALA CA . 50160 1 254 . 1 . 1 27 27 ALA CB C 13 18.992 0.106 . 1 . . . . . 27 ALA CB . 50160 1 255 . 1 . 1 27 27 ALA N N 15 122.845 0.093 . 1 . . . . . 27 ALA N . 50160 1 256 . 1 . 1 28 28 VAL H H 1 8.047 0.014 . 1 . . . . . 28 VAL H . 50160 1 257 . 1 . 1 28 28 VAL HA H 1 4.417 0.014 . 1 . . . . . 28 VAL HA . 50160 1 258 . 1 . 1 28 28 VAL HB H 1 2.136 0.008 . 1 . . . . . 28 VAL HB . 50160 1 259 . 1 . 1 28 28 VAL HG11 H 1 1.007 0.020 . 2 . . . . . 28 VAL QG1 . 50160 1 260 . 1 . 1 28 28 VAL HG12 H 1 1.007 0.020 . 2 . . . . . 28 VAL QG1 . 50160 1 261 . 1 . 1 28 28 VAL HG13 H 1 1.007 0.020 . 2 . . . . . 28 VAL QG1 . 50160 1 262 . 1 . 1 28 28 VAL HG21 H 1 0.935 0.007 . 2 . . . . . 28 VAL QG2 . 50160 1 263 . 1 . 1 28 28 VAL HG22 H 1 0.935 0.007 . 2 . . . . . 28 VAL QG2 . 50160 1 264 . 1 . 1 28 28 VAL HG23 H 1 0.935 0.007 . 2 . . . . . 28 VAL QG2 . 50160 1 265 . 1 . 1 28 28 VAL CA C 13 64.676 0.029 . 1 . . . . . 28 VAL CA . 50160 1 266 . 1 . 1 28 28 VAL CB C 13 31.849 0.169 . 1 . . . . . 28 VAL CB . 50160 1 267 . 1 . 1 28 28 VAL CG1 C 13 22.250 0.000 . 1 . . . . . 28 VAL CG1 . 50160 1 268 . 1 . 1 28 28 VAL CG2 C 13 22.250 0.000 . 1 . . . . . 28 VAL CG2 . 50160 1 269 . 1 . 1 28 28 VAL N N 15 117.825 0.048 . 1 . . . . . 28 VAL N . 50160 1 270 . 1 . 1 29 29 ASP H H 1 8.284 0.016 . 1 . . . . . 29 ASP H . 50160 1 271 . 1 . 1 29 29 ASP HA H 1 4.358 0.032 . 1 . . . . . 29 ASP HA . 50160 1 272 . 1 . 1 29 29 ASP HB2 H 1 2.564 0.009 . 2 . . . . . 29 ASP HB2 . 50160 1 273 . 1 . 1 29 29 ASP HB3 H 1 2.417 0.005 . 2 . . . . . 29 ASP HB3 . 50160 1 274 . 1 . 1 29 29 ASP CA C 13 56.050 0.127 . 1 . . . . . 29 ASP CA . 50160 1 275 . 1 . 1 29 29 ASP CB C 13 41.846 0.006 . 1 . . . . . 29 ASP CB . 50160 1 276 . 1 . 1 29 29 ASP N N 15 121.444 0.079 . 1 . . . . . 29 ASP N . 50160 1 277 . 1 . 1 30 30 SER H H 1 8.112 0.017 . 1 . . . . . 30 SER H . 50160 1 278 . 1 . 1 30 30 SER HA H 1 3.946 0.021 . 1 . . . . . 30 SER HA . 50160 1 279 . 1 . 1 30 30 SER HB2 H 1 4.312 0.000 . 2 . . . . . 30 SER HB2 . 50160 1 280 . 1 . 1 30 30 SER HB3 H 1 4.312 0.000 . 2 . . . . . 30 SER HB3 . 50160 1 281 . 1 . 1 30 30 SER CA C 13 60.037 0.001 . 1 . . . . . 30 SER CA . 50160 1 282 . 1 . 1 30 30 SER CB C 13 63.506 0.020 . 1 . . . . . 30 SER CB . 50160 1 283 . 1 . 1 30 30 SER N N 15 113.709 0.076 . 1 . . . . . 30 SER N . 50160 1 284 . 1 . 1 31 31 THR H H 1 7.937 0.017 . 1 . . . . . 31 THR H . 50160 1 285 . 1 . 1 31 31 THR HA H 1 4.248 0.024 . 1 . . . . . 31 THR HA . 50160 1 286 . 1 . 1 31 31 THR HG21 H 1 2.659 0.000 . 1 . . . . . 31 THR QG2 . 50160 1 287 . 1 . 1 31 31 THR HG22 H 1 2.659 0.000 . 1 . . . . . 31 THR QG2 . 50160 1 288 . 1 . 1 31 31 THR HG23 H 1 2.659 0.000 . 1 . . . . . 31 THR QG2 . 50160 1 289 . 1 . 1 31 31 THR CA C 13 64.028 0.025 . 1 . . . . . 31 THR CA . 50160 1 290 . 1 . 1 31 31 THR CB C 13 69.435 0.040 . 1 . . . . . 31 THR CB . 50160 1 291 . 1 . 1 31 31 THR N N 15 115.090 0.069 . 1 . . . . . 31 THR N . 50160 1 292 . 1 . 1 32 32 MET H H 1 8.008 0.018 . 1 . . . . . 32 MET H . 50160 1 293 . 1 . 1 32 32 MET HA H 1 4.444 0.005 . 1 . . . . . 32 MET HA . 50160 1 294 . 1 . 1 32 32 MET HB2 H 1 2.583 0.000 . 2 . . . . . 32 MET HB2 . 50160 1 295 . 1 . 1 32 32 MET HB3 H 1 2.583 0.000 . 2 . . . . . 32 MET HB3 . 50160 1 296 . 1 . 1 32 32 MET CA C 13 55.925 0.025 . 1 . . . . . 32 MET CA . 50160 1 297 . 1 . 1 32 32 MET CB C 13 33.062 0.024 . 1 . . . . . 32 MET CB . 50160 1 298 . 1 . 1 32 32 MET N N 15 119.973 0.097 . 1 . . . . . 32 MET N . 50160 1 299 . 1 . 1 33 33 SER H H 1 7.948 0.010 . 1 . . . . . 33 SER H . 50160 1 300 . 1 . 1 33 33 SER HA H 1 4.688 0.012 . 1 . . . . . 33 SER HA . 50160 1 301 . 1 . 1 33 33 SER HB2 H 1 3.861 0.016 . 2 . . . . . 33 SER HB2 . 50160 1 302 . 1 . 1 33 33 SER HB3 H 1 3.861 0.016 . 2 . . . . . 33 SER HB3 . 50160 1 303 . 1 . 1 33 33 SER CA C 13 56.460 0.000 . 1 . . . . . 33 SER CA . 50160 1 304 . 1 . 1 33 33 SER CB C 13 63.477 0.000 . 1 . . . . . 33 SER CB . 50160 1 305 . 1 . 1 33 33 SER N N 15 116.167 0.104 . 1 . . . . . 33 SER N . 50160 1 306 . 1 . 1 34 34 PRO HA H 1 4.427 0.013 . 1 . . . . . 34 PRO HA . 50160 1 307 . 1 . 1 34 34 PRO HB2 H 1 2.042 0.017 . 2 . . . . . 34 PRO HB2 . 50160 1 308 . 1 . 1 34 34 PRO HB3 H 1 2.042 0.017 . 2 . . . . . 34 PRO HB3 . 50160 1 309 . 1 . 1 34 34 PRO HG2 H 1 2.290 0.000 . 2 . . . . . 34 PRO HG2 . 50160 1 310 . 1 . 1 34 34 PRO HG3 H 1 2.290 0.000 . 2 . . . . . 34 PRO HG3 . 50160 1 311 . 1 . 1 34 34 PRO CA C 13 63.587 0.166 . 1 . . . . . 34 PRO CA . 50160 1 312 . 1 . 1 34 34 PRO CB C 13 31.943 0.000 . 1 . . . . . 34 PRO CB . 50160 1 313 . 1 . 1 35 35 LYS H H 1 8.274 0.014 . 1 . . . . . 35 LYS H . 50160 1 314 . 1 . 1 35 35 LYS HA H 1 4.194 0.008 . 1 . . . . . 35 LYS HA . 50160 1 315 . 1 . 1 35 35 LYS HB2 H 1 1.762 0.002 . 2 . . . . . 35 LYS HB2 . 50160 1 316 . 1 . 1 35 35 LYS HB3 H 1 1.762 0.002 . 2 . . . . . 35 LYS HB3 . 50160 1 317 . 1 . 1 35 35 LYS CA C 13 57.033 0.010 . 1 . . . . . 35 LYS CA . 50160 1 318 . 1 . 1 35 35 LYS CB C 13 32.843 0.088 . 1 . . . . . 35 LYS CB . 50160 1 319 . 1 . 1 35 35 LYS N N 15 119.959 0.076 . 1 . . . . . 35 LYS N . 50160 1 320 . 1 . 1 36 36 ASN H H 1 8.176 0.010 . 1 . . . . . 36 ASN H . 50160 1 321 . 1 . 1 36 36 ASN HB2 H 1 2.784 0.000 . 2 . . . . . 36 ASN HB2 . 50160 1 322 . 1 . 1 36 36 ASN HB3 H 1 2.784 0.000 . 2 . . . . . 36 ASN HB3 . 50160 1 323 . 1 . 1 36 36 ASN CA C 13 53.566 0.012 . 1 . . . . . 36 ASN CA . 50160 1 324 . 1 . 1 36 36 ASN CB C 13 38.881 0.005 . 1 . . . . . 36 ASN CB . 50160 1 325 . 1 . 1 36 36 ASN N N 15 118.318 0.058 . 1 . . . . . 36 ASN N . 50160 1 326 . 1 . 1 37 37 ARG H H 1 8.137 0.020 . 1 . . . . . 37 ARG H . 50160 1 327 . 1 . 1 37 37 ARG HA H 1 4.251 0.000 . 1 . . . . . 37 ARG HA . 50160 1 328 . 1 . 1 37 37 ARG HB2 H 1 1.868 0.000 . 2 . . . . . 37 ARG HB2 . 50160 1 329 . 1 . 1 37 37 ARG HB3 H 1 1.868 0.000 . 2 . . . . . 37 ARG HB3 . 50160 1 330 . 1 . 1 37 37 ARG HG2 H 1 1.577 0.000 . 2 . . . . . 37 ARG HG2 . 50160 1 331 . 1 . 1 37 37 ARG HG3 H 1 1.577 0.000 . 2 . . . . . 37 ARG HG3 . 50160 1 332 . 1 . 1 37 37 ARG HD2 H 1 3.154 0.000 . 2 . . . . . 37 ARG HD2 . 50160 1 333 . 1 . 1 37 37 ARG HD3 H 1 3.154 0.000 . 2 . . . . . 37 ARG HD3 . 50160 1 334 . 1 . 1 37 37 ARG CA C 13 56.489 0.010 . 1 . . . . . 37 ARG CA . 50160 1 335 . 1 . 1 37 37 ARG CB C 13 30.700 0.001 . 1 . . . . . 37 ARG CB . 50160 1 336 . 1 . 1 37 37 ARG N N 15 120.720 0.066 . 1 . . . . . 37 ARG N . 50160 1 337 . 1 . 1 38 38 LEU H H 1 8.120 0.009 . 1 . . . . . 38 LEU H . 50160 1 338 . 1 . 1 38 38 LEU HA H 1 4.270 0.006 . 1 . . . . . 38 LEU HA . 50160 1 339 . 1 . 1 38 38 LEU HB2 H 1 1.570 0.000 . 2 . . . . . 38 LEU HB2 . 50160 1 340 . 1 . 1 38 38 LEU HB3 H 1 1.570 0.000 . 2 . . . . . 38 LEU HB3 . 50160 1 341 . 1 . 1 38 38 LEU HG H 1 1.599 0.002 . 1 . . . . . 38 LEU HG . 50160 1 342 . 1 . 1 38 38 LEU HD11 H 1 0.865 0.010 . 2 . . . . . 38 LEU QD1 . 50160 1 343 . 1 . 1 38 38 LEU HD12 H 1 0.865 0.010 . 2 . . . . . 38 LEU QD1 . 50160 1 344 . 1 . 1 38 38 LEU HD13 H 1 0.865 0.010 . 2 . . . . . 38 LEU QD1 . 50160 1 345 . 1 . 1 38 38 LEU HD21 H 1 0.865 0.010 . 2 . . . . . 38 LEU QD2 . 50160 1 346 . 1 . 1 38 38 LEU HD22 H 1 0.865 0.010 . 2 . . . . . 38 LEU QD2 . 50160 1 347 . 1 . 1 38 38 LEU HD23 H 1 0.865 0.010 . 2 . . . . . 38 LEU QD2 . 50160 1 348 . 1 . 1 38 38 LEU CA C 13 55.324 0.004 . 1 . . . . . 38 LEU CA . 50160 1 349 . 1 . 1 38 38 LEU CB C 13 42.252 0.047 . 1 . . . . . 38 LEU CB . 50160 1 350 . 1 . 1 38 38 LEU N N 15 121.981 0.058 . 1 . . . . . 38 LEU N . 50160 1 351 . 1 . 1 39 39 GLU H H 1 8.155 0.022 . 1 . . . . . 39 GLU H . 50160 1 352 . 1 . 1 39 39 GLU HA H 1 4.046 0.028 . 1 . . . . . 39 GLU HA . 50160 1 353 . 1 . 1 39 39 GLU HB2 H 1 1.898 0.017 . 2 . . . . . 39 GLU HB2 . 50160 1 354 . 1 . 1 39 39 GLU HB3 H 1 1.898 0.017 . 2 . . . . . 39 GLU HB3 . 50160 1 355 . 1 . 1 39 39 GLU CA C 13 56.513 0.000 . 1 . . . . . 39 GLU CA . 50160 1 356 . 1 . 1 39 39 GLU CB C 13 30.598 0.000 . 1 . . . . . 39 GLU CB . 50160 1 357 . 1 . 1 39 39 GLU N N 15 120.743 0.094 . 1 . . . . . 39 GLU N . 50160 1 358 . 1 . 1 44 44 HIS HB2 H 1 3.091 0.000 . 2 . . . . . 44 HIS HB2 . 50160 1 359 . 1 . 1 44 44 HIS HB3 H 1 3.091 0.000 . 2 . . . . . 44 HIS HB3 . 50160 1 360 . 1 . 1 44 44 HIS CA C 13 55.910 0.000 . 1 . . . . . 44 HIS CA . 50160 1 361 . 1 . 1 44 44 HIS CB C 13 30.130 0.000 . 1 . . . . . 44 HIS CB . 50160 1 362 . 1 . 1 45 45 HIS H H 1 8.012 0.013 . 1 . . . . . 45 HIS H . 50160 1 363 . 1 . 1 45 45 HIS HA H 1 4.395 0.000 . 1 . . . . . 45 HIS HA . 50160 1 364 . 1 . 1 45 45 HIS CA C 13 57.260 0.000 . 1 . . . . . 45 HIS CA . 50160 1 365 . 1 . 1 45 45 HIS CB C 13 30.480 0.000 . 1 . . . . . 45 HIS CB . 50160 1 366 . 1 . 1 45 45 HIS N N 15 125.400 0.067 . 1 . . . . . 45 HIS N . 50160 1 stop_ save_