data_30760 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30760 _Entry.Title ; NMR structure of Ost4 in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-09 _Entry.Accession_date 2020-06-09 _Entry.Last_release_date 2020-06-22 _Entry.Original_release_date 2020-06-22 _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 NMR' _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 B. Chaudhary B. P. . . 30760 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TRANSFERASE . 30760 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30760 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 109 30760 '15N chemical shifts' 40 30760 '1H chemical shifts' 257 30760 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-09-28 2020-06-09 update BMRB 'update entry citation' 30760 1 . . 2021-02-04 2020-06-09 original author 'original release' 30760 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6XCR 'BMRB Entry Tracking System' 30760 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30760 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33442744 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR and MD simulations reveal the impact of the V23D mutation on the function of yeast oligosaccharyltransferase subunit Ost4 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Glycobiology _Citation.Journal_name_full Glycobiology _Citation.Journal_volume 31 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1460-2423 _Citation.Journal_CSD 0353 _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 838 _Citation.Page_last 850 _Citation.Year 2021 _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 B. P. . . 30760 1 2 David Zoetewey D. L. . . 30760 1 3 Martin McCullagh M. J. . . 30760 1 4 Smita Mohanty S. . . . 30760 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30760 _Assembly.ID 1 _Assembly.Name Oligosaccharyltransferase _Assembly.BMRB_code . _Assembly.Number_of_components . _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 unit_1 1 $entity_1 A A yes . . . . . . 30760 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30760 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MISDEQLNSLAITFGIVMMT LIVIYHAVDSTMSPKNRLEH HHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _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 man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5215.042 _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 . 30760 1 2 . ILE . 30760 1 3 . SER . 30760 1 4 . ASP . 30760 1 5 . GLU . 30760 1 6 . GLN . 30760 1 7 . LEU . 30760 1 8 . ASN . 30760 1 9 . SER . 30760 1 10 . LEU . 30760 1 11 . ALA . 30760 1 12 . ILE . 30760 1 13 . THR . 30760 1 14 . PHE . 30760 1 15 . GLY . 30760 1 16 . ILE . 30760 1 17 . VAL . 30760 1 18 . MET . 30760 1 19 . MET . 30760 1 20 . THR . 30760 1 21 . LEU . 30760 1 22 . ILE . 30760 1 23 . VAL . 30760 1 24 . ILE . 30760 1 25 . TYR . 30760 1 26 . HIS . 30760 1 27 . ALA . 30760 1 28 . VAL . 30760 1 29 . ASP . 30760 1 30 . SER . 30760 1 31 . THR . 30760 1 32 . MET . 30760 1 33 . SER . 30760 1 34 . PRO . 30760 1 35 . LYS . 30760 1 36 . ASN . 30760 1 37 . ARG . 30760 1 38 . LEU . 30760 1 39 . GLU . 30760 1 40 . HIS . 30760 1 41 . HIS . 30760 1 42 . HIS . 30760 1 43 . HIS . 30760 1 44 . HIS . 30760 1 45 . HIS . 30760 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 30760 1 . ILE 2 2 30760 1 . SER 3 3 30760 1 . ASP 4 4 30760 1 . GLU 5 5 30760 1 . GLN 6 6 30760 1 . LEU 7 7 30760 1 . ASN 8 8 30760 1 . SER 9 9 30760 1 . LEU 10 10 30760 1 . ALA 11 11 30760 1 . ILE 12 12 30760 1 . THR 13 13 30760 1 . PHE 14 14 30760 1 . GLY 15 15 30760 1 . ILE 16 16 30760 1 . VAL 17 17 30760 1 . MET 18 18 30760 1 . MET 19 19 30760 1 . THR 20 20 30760 1 . LEU 21 21 30760 1 . ILE 22 22 30760 1 . VAL 23 23 30760 1 . ILE 24 24 30760 1 . TYR 25 25 30760 1 . HIS 26 26 30760 1 . ALA 27 27 30760 1 . VAL 28 28 30760 1 . ASP 29 29 30760 1 . SER 30 30 30760 1 . THR 31 31 30760 1 . MET 32 32 30760 1 . SER 33 33 30760 1 . PRO 34 34 30760 1 . LYS 35 35 30760 1 . ASN 36 36 30760 1 . ARG 37 37 30760 1 . LEU 38 38 30760 1 . GLU 39 39 30760 1 . HIS 40 40 30760 1 . HIS 41 41 30760 1 . HIS 42 42 30760 1 . HIS 43 43 30760 1 . HIS 44 44 30760 1 . HIS 45 45 30760 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30760 _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 . 307796 organism . 'Saccharomyces cerevisiae (strain YJM789)' "Baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae YJM789 . . . . . . . . . . 'OST4, SCY_0690' . 30760 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30760 _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' . . 562 Escherichia coli . . . . . . . . . . 30760 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30760 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '400 uM [U-13C; U-15N] Yeast Oligosaccharyltransferase subunit Ost4, 100 mM DPC micelle, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Yeast Oligosaccharyltransferase subunit Ost4' '[U-13C; U-15N]' . . 1 $entity_1 . . 400 . . uM . . . . 30760 1 2 'DPC micelle' 'natural abundance' . . . . . . 100 . . mM . . . . 30760 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 30760 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 400 . mM 30760 1 pH 6.5 . pH 30760 1 pressure 1 . atm 30760 1 temperature 308 . K 30760 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30760 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30760 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30760 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30760 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30760 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30760 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30760 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, W., Tonelli, M., and Markley, J. L' . . 30760 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30760 3 'peak picking' . 30760 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30760 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30760 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30760 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 30760 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30760 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30760 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 30760 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30760 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 800 . . . 30760 1 2 NMR_spectrometer_2 Varian INOVA . 900 . . . 30760 1 3 NMR_spectrometer_3 Bruker AVANCE . 700 . . . 30760 1 4 NMR_spectrometer_4 Bruker AVANCE . 600 . . . 30760 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30760 _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 . . . . . . . . . . . . . . . . . 30760 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30760 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30760 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30760 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30760 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30760 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 30760 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 30760 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 protons . . . . ppm 4.7 internal indirect . . . . . . 30760 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 30760 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 30760 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 30760 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 30760 1 2 '3D HNCACB' . . . 30760 1 3 '3D CBCA(CO)NH' . . . 30760 1 4 '3D 1H-15N TOCSY' . . . 30760 1 5 '3D 1H-15N NOESY' . . . 30760 1 6 '3D 1H-15N NOESY' . . . 30760 1 7 '3D HCCH-TOCSY' . . . 30760 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 8.917 0.008 . 1 . . . . A 1 MET H1 . 30760 1 2 . 1 . 1 1 1 MET HA H 1 4.422 0.018 . 1 . . . . A 1 MET HA . 30760 1 3 . 1 . 1 1 1 MET HB2 H 1 2.087 0.019 . 2 . . . . A 1 MET HB2 . 30760 1 4 . 1 . 1 1 1 MET HB3 H 1 2.087 0.019 . 2 . . . . A 1 MET HB3 . 30760 1 5 . 1 . 1 1 1 MET HG2 H 1 2.622 0.032 . 2 . . . . A 1 MET HG2 . 30760 1 6 . 1 . 1 1 1 MET HG3 H 1 2.622 0.032 . 2 . . . . A 1 MET HG3 . 30760 1 7 . 1 . 1 1 1 MET CA C 13 57.246 0.093 . 1 . . . . A 1 MET CA . 30760 1 8 . 1 . 1 1 1 MET CB C 13 34.095 0.393 . 1 . . . . A 1 MET CB . 30760 1 9 . 1 . 1 1 1 MET N N 15 122.254 0.176 . 1 . . . . A 1 MET N . 30760 1 10 . 1 . 1 2 2 ILE H H 1 7.792 0.019 . 1 . . . . A 2 ILE H . 30760 1 11 . 1 . 1 2 2 ILE HA H 1 4.373 0.018 . 1 . . . . A 2 ILE HA . 30760 1 12 . 1 . 1 2 2 ILE HB H 1 1.869 0.016 . 1 . . . . A 2 ILE HB . 30760 1 13 . 1 . 1 2 2 ILE HG12 H 1 1.488 0.019 . 2 . . . . A 2 ILE HG12 . 30760 1 14 . 1 . 1 2 2 ILE HG13 H 1 1.488 0.019 . 2 . . . . A 2 ILE HG13 . 30760 1 15 . 1 . 1 2 2 ILE HG21 H 1 1.155 0.029 . 1 . . . . A 2 ILE HG21 . 30760 1 16 . 1 . 1 2 2 ILE HG22 H 1 1.155 0.029 . 1 . . . . A 2 ILE HG22 . 30760 1 17 . 1 . 1 2 2 ILE HG23 H 1 1.155 0.029 . 1 . . . . A 2 ILE HG23 . 30760 1 18 . 1 . 1 2 2 ILE HD11 H 1 0.910 0.016 . 1 . . . . A 2 ILE HD11 . 30760 1 19 . 1 . 1 2 2 ILE HD12 H 1 0.910 0.016 . 1 . . . . A 2 ILE HD12 . 30760 1 20 . 1 . 1 2 2 ILE HD13 H 1 0.910 0.016 . 1 . . . . A 2 ILE HD13 . 30760 1 21 . 1 . 1 2 2 ILE CA C 13 60.230 0.544 . 1 . . . . A 2 ILE CA . 30760 1 22 . 1 . 1 2 2 ILE CB C 13 39.082 0.343 . 1 . . . . A 2 ILE CB . 30760 1 23 . 1 . 1 2 2 ILE CG1 C 13 27.355 0.000 . 1 . . . . A 2 ILE CG1 . 30760 1 24 . 1 . 1 2 2 ILE CG2 C 13 17.684 0.000 . 1 . . . . A 2 ILE CG2 . 30760 1 25 . 1 . 1 2 2 ILE CD1 C 13 13.055 0.000 . 1 . . . . A 2 ILE CD1 . 30760 1 26 . 1 . 1 2 2 ILE N N 15 116.424 0.125 . 1 . . . . A 2 ILE N . 30760 1 27 . 1 . 1 3 3 SER H H 1 8.585 0.010 . 1 . . . . A 3 SER H . 30760 1 28 . 1 . 1 3 3 SER HA H 1 4.517 0.021 . 1 . . . . A 3 SER HA . 30760 1 29 . 1 . 1 3 3 SER HB2 H 1 4.206 0.008 . 2 . . . . A 3 SER HB2 . 30760 1 30 . 1 . 1 3 3 SER HB3 H 1 3.911 0.030 . 2 . . . . A 3 SER HB3 . 30760 1 31 . 1 . 1 3 3 SER CA C 13 58.249 0.129 . 1 . . . . A 3 SER CA . 30760 1 32 . 1 . 1 3 3 SER CB C 13 64.340 0.303 . 1 . . . . A 3 SER CB . 30760 1 33 . 1 . 1 3 3 SER N N 15 120.699 0.145 . 1 . . . . A 3 SER N . 30760 1 34 . 1 . 1 4 4 ASP H H 1 8.607 0.008 . 1 . . . . A 4 ASP H . 30760 1 35 . 1 . 1 4 4 ASP HA H 1 4.417 0.031 . 1 . . . . A 4 ASP HA . 30760 1 36 . 1 . 1 4 4 ASP HB2 H 1 2.672 0.019 . 2 . . . . A 4 ASP HB2 . 30760 1 37 . 1 . 1 4 4 ASP HB3 H 1 2.672 0.019 . 2 . . . . A 4 ASP HB3 . 30760 1 38 . 1 . 1 4 4 ASP CA C 13 56.838 0.158 . 1 . . . . A 4 ASP CA . 30760 1 39 . 1 . 1 4 4 ASP CB C 13 41.000 0.224 . 1 . . . . A 4 ASP CB . 30760 1 40 . 1 . 1 4 4 ASP N N 15 122.160 0.114 . 1 . . . . A 4 ASP N . 30760 1 41 . 1 . 1 5 5 GLU H H 1 8.648 0.014 . 1 . . . . A 5 GLU H . 30760 1 42 . 1 . 1 5 5 GLU HA H 1 4.155 0.017 . 1 . . . . A 5 GLU HA . 30760 1 43 . 1 . 1 5 5 GLU HB2 H 1 2.028 0.027 . 2 . . . . A 5 GLU HB2 . 30760 1 44 . 1 . 1 5 5 GLU HB3 H 1 2.028 0.027 . 2 . . . . A 5 GLU HB3 . 30760 1 45 . 1 . 1 5 5 GLU HG2 H 1 2.341 0.022 . 2 . . . . A 5 GLU HG2 . 30760 1 46 . 1 . 1 5 5 GLU HG3 H 1 2.341 0.022 . 2 . . . . A 5 GLU HG3 . 30760 1 47 . 1 . 1 5 5 GLU CA C 13 59.200 0.088 . 1 . . . . A 5 GLU CA . 30760 1 48 . 1 . 1 5 5 GLU CB C 13 29.543 0.037 . 1 . . . . A 5 GLU CB . 30760 1 49 . 1 . 1 5 5 GLU N N 15 120.055 0.138 . 1 . . . . A 5 GLU N . 30760 1 50 . 1 . 1 6 6 GLN H H 1 7.948 0.021 . 1 . . . . A 6 GLN H . 30760 1 51 . 1 . 1 6 6 GLN HA H 1 4.177 0.021 . 1 . . . . A 6 GLN HA . 30760 1 52 . 1 . 1 6 6 GLN HB2 H 1 2.044 0.027 . 2 . . . . A 6 GLN HB2 . 30760 1 53 . 1 . 1 6 6 GLN HB3 H 1 2.044 0.027 . 2 . . . . A 6 GLN HB3 . 30760 1 54 . 1 . 1 6 6 GLN HG2 H 1 2.280 0.027 . 2 . . . . A 6 GLN HG2 . 30760 1 55 . 1 . 1 6 6 GLN HG3 H 1 2.280 0.027 . 2 . . . . A 6 GLN HG3 . 30760 1 56 . 1 . 1 6 6 GLN HE21 H 1 7.595 0.002 . 2 . . . . A 6 GLN HE21 . 30760 1 57 . 1 . 1 6 6 GLN HE22 H 1 6.764 0.000 . 2 . . . . A 6 GLN HE22 . 30760 1 58 . 1 . 1 6 6 GLN CA C 13 58.177 0.067 . 1 . . . . A 6 GLN CA . 30760 1 59 . 1 . 1 6 6 GLN CB C 13 29.514 0.345 . 1 . . . . A 6 GLN CB . 30760 1 60 . 1 . 1 6 6 GLN CG C 13 35.909 0.710 . 1 . . . . A 6 GLN CG . 30760 1 61 . 1 . 1 6 6 GLN N N 15 119.589 0.166 . 1 . . . . A 6 GLN N . 30760 1 62 . 1 . 1 6 6 GLN NE2 N 15 111.055 0.010 . 1 . . . . A 6 GLN NE2 . 30760 1 63 . 1 . 1 7 7 LEU H H 1 8.242 0.014 . 1 . . . . A 7 LEU H . 30760 1 64 . 1 . 1 7 7 LEU HA H 1 4.082 0.016 . 1 . . . . A 7 LEU HA . 30760 1 65 . 1 . 1 7 7 LEU HB2 H 1 1.749 0.023 . 2 . . . . A 7 LEU HB2 . 30760 1 66 . 1 . 1 7 7 LEU HB3 H 1 1.749 0.023 . 2 . . . . A 7 LEU HB3 . 30760 1 67 . 1 . 1 7 7 LEU HD11 H 1 0.988 0.016 . 2 . . . . A 7 LEU HD11 . 30760 1 68 . 1 . 1 7 7 LEU HD12 H 1 0.988 0.016 . 2 . . . . A 7 LEU HD12 . 30760 1 69 . 1 . 1 7 7 LEU HD13 H 1 0.988 0.016 . 2 . . . . A 7 LEU HD13 . 30760 1 70 . 1 . 1 7 7 LEU HD21 H 1 0.988 0.016 . 2 . . . . A 7 LEU HD21 . 30760 1 71 . 1 . 1 7 7 LEU HD22 H 1 0.988 0.016 . 2 . . . . A 7 LEU HD22 . 30760 1 72 . 1 . 1 7 7 LEU HD23 H 1 0.988 0.016 . 2 . . . . A 7 LEU HD23 . 30760 1 73 . 1 . 1 7 7 LEU CA C 13 57.925 0.066 . 1 . . . . A 7 LEU CA . 30760 1 74 . 1 . 1 7 7 LEU CB C 13 41.856 0.230 . 1 . . . . A 7 LEU CB . 30760 1 75 . 1 . 1 7 7 LEU N N 15 120.736 0.159 . 1 . . . . A 7 LEU N . 30760 1 76 . 1 . 1 8 8 ASN H H 1 8.218 0.016 . 1 . . . . A 8 ASN H . 30760 1 77 . 1 . 1 8 8 ASN HA H 1 4.435 0.020 . 1 . . . . A 8 ASN HA . 30760 1 78 . 1 . 1 8 8 ASN HB2 H 1 2.941 0.012 . 2 . . . . A 8 ASN HB2 . 30760 1 79 . 1 . 1 8 8 ASN HB3 H 1 2.758 0.032 . 2 . . . . A 8 ASN HB3 . 30760 1 80 . 1 . 1 8 8 ASN CA C 13 56.511 0.042 . 1 . . . . A 8 ASN CA . 30760 1 81 . 1 . 1 8 8 ASN CB C 13 38.683 0.127 . 1 . . . . A 8 ASN CB . 30760 1 82 . 1 . 1 8 8 ASN N N 15 117.457 0.110 . 1 . . . . A 8 ASN N . 30760 1 83 . 1 . 1 9 9 SER H H 1 7.979 0.016 . 1 . . . . A 9 SER H . 30760 1 84 . 1 . 1 9 9 SER HA H 1 4.409 0.018 . 1 . . . . A 9 SER HA . 30760 1 85 . 1 . 1 9 9 SER HB2 H 1 4.209 0.014 . 2 . . . . A 9 SER HB2 . 30760 1 86 . 1 . 1 9 9 SER HB3 H 1 4.005 0.019 . 2 . . . . A 9 SER HB3 . 30760 1 87 . 1 . 1 9 9 SER CA C 13 61.829 0.118 . 1 . . . . A 9 SER CA . 30760 1 88 . 1 . 1 9 9 SER CB C 13 65.043 1.252 . 1 . . . . A 9 SER CB . 30760 1 89 . 1 . 1 9 9 SER N N 15 114.425 0.124 . 1 . . . . A 9 SER N . 30760 1 90 . 1 . 1 10 10 LEU H H 1 8.365 0.024 . 1 . . . . A 10 LEU H . 30760 1 91 . 1 . 1 10 10 LEU HA H 1 4.088 0.026 . 1 . . . . A 10 LEU HA . 30760 1 92 . 1 . 1 10 10 LEU HB2 H 1 1.874 0.025 . 2 . . . . A 10 LEU HB2 . 30760 1 93 . 1 . 1 10 10 LEU HB3 H 1 1.874 0.025 . 2 . . . . A 10 LEU HB3 . 30760 1 94 . 1 . 1 10 10 LEU HG H 1 1.665 0.015 . 1 . . . . A 10 LEU HG . 30760 1 95 . 1 . 1 10 10 LEU CA C 13 58.181 0.074 . 1 . . . . A 10 LEU CA . 30760 1 96 . 1 . 1 10 10 LEU CB C 13 42.102 0.135 . 1 . . . . A 10 LEU CB . 30760 1 97 . 1 . 1 10 10 LEU CG C 13 29.232 0.000 . 1 . . . . A 10 LEU CG . 30760 1 98 . 1 . 1 10 10 LEU CD1 C 13 24.983 0.000 . 1 . . . . A 10 LEU CD1 . 30760 1 99 . 1 . 1 10 10 LEU CD2 C 13 24.457 0.000 . 1 . . . . A 10 LEU CD2 . 30760 1 100 . 1 . 1 10 10 LEU N N 15 124.404 0.191 . 1 . . . . A 10 LEU N . 30760 1 101 . 1 . 1 11 11 ALA H H 1 8.458 0.025 . 1 . . . . A 11 ALA H . 30760 1 102 . 1 . 1 11 11 ALA HA H 1 4.029 0.026 . 1 . . . . A 11 ALA HA . 30760 1 103 . 1 . 1 11 11 ALA HB1 H 1 1.539 0.020 . 1 . . . . A 11 ALA HB1 . 30760 1 104 . 1 . 1 11 11 ALA HB2 H 1 1.539 0.020 . 1 . . . . A 11 ALA HB2 . 30760 1 105 . 1 . 1 11 11 ALA HB3 H 1 1.539 0.020 . 1 . . . . A 11 ALA HB3 . 30760 1 106 . 1 . 1 11 11 ALA CA C 13 55.993 0.070 . 1 . . . . A 11 ALA CA . 30760 1 107 . 1 . 1 11 11 ALA CB C 13 19.042 0.461 . 1 . . . . A 11 ALA CB . 30760 1 108 . 1 . 1 11 11 ALA N N 15 121.434 0.117 . 1 . . . . A 11 ALA N . 30760 1 109 . 1 . 1 12 12 ILE H H 1 8.036 0.028 . 1 . . . . A 12 ILE H . 30760 1 110 . 1 . 1 12 12 ILE HA H 1 3.711 0.019 . 1 . . . . A 12 ILE HA . 30760 1 111 . 1 . 1 12 12 ILE HB H 1 2.059 0.014 . 1 . . . . A 12 ILE HB . 30760 1 112 . 1 . 1 12 12 ILE HG12 H 1 1.950 0.029 . 2 . . . . A 12 ILE HG12 . 30760 1 113 . 1 . 1 12 12 ILE HG13 H 1 1.950 0.029 . 2 . . . . A 12 ILE HG13 . 30760 1 114 . 1 . 1 12 12 ILE HD11 H 1 0.988 0.000 . 1 . . . . A 12 ILE HD11 . 30760 1 115 . 1 . 1 12 12 ILE HD12 H 1 0.988 0.000 . 1 . . . . A 12 ILE HD12 . 30760 1 116 . 1 . 1 12 12 ILE HD13 H 1 0.988 0.000 . 1 . . . . A 12 ILE HD13 . 30760 1 117 . 1 . 1 12 12 ILE CA C 13 65.386 0.230 . 1 . . . . A 12 ILE CA . 30760 1 118 . 1 . 1 12 12 ILE CG2 C 13 17.596 0.000 . 1 . . . . A 12 ILE CG2 . 30760 1 119 . 1 . 1 12 12 ILE N N 15 116.233 0.204 . 1 . . . . A 12 ILE N . 30760 1 120 . 1 . 1 13 13 THR H H 1 7.921 0.011 . 1 . . . . A 13 THR H . 30760 1 121 . 1 . 1 13 13 THR HA H 1 4.290 0.009 . 1 . . . . A 13 THR HA . 30760 1 122 . 1 . 1 13 13 THR HB H 1 3.770 0.035 . 1 . . . . A 13 THR HB . 30760 1 123 . 1 . 1 13 13 THR HG21 H 1 1.131 0.010 . 1 . . . . A 13 THR HG21 . 30760 1 124 . 1 . 1 13 13 THR HG22 H 1 1.131 0.010 . 1 . . . . A 13 THR HG22 . 30760 1 125 . 1 . 1 13 13 THR HG23 H 1 1.131 0.010 . 1 . . . . A 13 THR HG23 . 30760 1 126 . 1 . 1 13 13 THR CA C 13 61.741 0.000 . 1 . . . . A 13 THR CA . 30760 1 127 . 1 . 1 13 13 THR CB C 13 68.351 0.036 . 1 . . . . A 13 THR CB . 30760 1 128 . 1 . 1 13 13 THR CG2 C 13 21.573 0.034 . 1 . . . . A 13 THR CG2 . 30760 1 129 . 1 . 1 13 13 THR N N 15 116.284 0.109 . 1 . . . . A 13 THR N . 30760 1 130 . 1 . 1 14 14 PHE H H 1 8.788 0.012 . 1 . . . . A 14 PHE H . 30760 1 131 . 1 . 1 14 14 PHE HA H 1 4.058 0.019 . 1 . . . . A 14 PHE HA . 30760 1 132 . 1 . 1 14 14 PHE HB2 H 1 3.157 0.020 . 2 . . . . A 14 PHE HB2 . 30760 1 133 . 1 . 1 14 14 PHE HB3 H 1 3.157 0.020 . 2 . . . . A 14 PHE HB3 . 30760 1 134 . 1 . 1 14 14 PHE CA C 13 61.747 0.162 . 1 . . . . A 14 PHE CA . 30760 1 135 . 1 . 1 14 14 PHE CB C 13 39.165 0.085 . 1 . . . . A 14 PHE CB . 30760 1 136 . 1 . 1 14 14 PHE N N 15 120.212 0.131 . 1 . . . . A 14 PHE N . 30760 1 137 . 1 . 1 15 15 GLY H H 1 8.622 0.019 . 1 . . . . A 15 GLY H . 30760 1 138 . 1 . 1 15 15 GLY HA2 H 1 3.632 0.007 . 2 . . . . A 15 GLY HA2 . 30760 1 139 . 1 . 1 15 15 GLY HA3 H 1 3.632 0.007 . 2 . . . . A 15 GLY HA3 . 30760 1 140 . 1 . 1 15 15 GLY CA C 13 47.834 0.068 . 1 . . . . A 15 GLY CA . 30760 1 141 . 1 . 1 15 15 GLY N N 15 106.494 0.150 . 1 . . . . A 15 GLY N . 30760 1 142 . 1 . 1 16 16 ILE H H 1 8.407 0.025 . 1 . . . . A 16 ILE H . 30760 1 143 . 1 . 1 16 16 ILE HA H 1 4.240 0.004 . 1 . . . . A 16 ILE HA . 30760 1 144 . 1 . 1 16 16 ILE HB H 1 1.886 0.013 . 1 . . . . A 16 ILE HB . 30760 1 145 . 1 . 1 16 16 ILE HG12 H 1 1.522 0.005 . 2 . . . . A 16 ILE HG12 . 30760 1 146 . 1 . 1 16 16 ILE HG13 H 1 1.522 0.005 . 2 . . . . A 16 ILE HG13 . 30760 1 147 . 1 . 1 16 16 ILE HG21 H 1 1.211 0.000 . 1 . . . . A 16 ILE HG21 . 30760 1 148 . 1 . 1 16 16 ILE HG22 H 1 1.211 0.000 . 1 . . . . A 16 ILE HG22 . 30760 1 149 . 1 . 1 16 16 ILE HG23 H 1 1.211 0.000 . 1 . . . . A 16 ILE HG23 . 30760 1 150 . 1 . 1 16 16 ILE HD11 H 1 0.840 0.025 . 1 . . . . A 16 ILE HD11 . 30760 1 151 . 1 . 1 16 16 ILE HD12 H 1 0.840 0.025 . 1 . . . . A 16 ILE HD12 . 30760 1 152 . 1 . 1 16 16 ILE HD13 H 1 0.840 0.025 . 1 . . . . A 16 ILE HD13 . 30760 1 153 . 1 . 1 16 16 ILE CA C 13 65.404 0.090 . 1 . . . . A 16 ILE CA . 30760 1 154 . 1 . 1 16 16 ILE CB C 13 38.815 0.560 . 1 . . . . A 16 ILE CB . 30760 1 155 . 1 . 1 16 16 ILE N N 15 121.267 0.150 . 1 . . . . A 16 ILE N . 30760 1 156 . 1 . 1 17 17 VAL H H 1 8.404 0.014 . 1 . . . . A 17 VAL H . 30760 1 157 . 1 . 1 17 17 VAL HA H 1 3.423 0.011 . 1 . . . . A 17 VAL HA . 30760 1 158 . 1 . 1 17 17 VAL HB H 1 2.111 0.025 . 1 . . . . A 17 VAL HB . 30760 1 159 . 1 . 1 17 17 VAL HG11 H 1 0.980 0.019 . 2 . . . . A 17 VAL HG11 . 30760 1 160 . 1 . 1 17 17 VAL HG12 H 1 0.980 0.019 . 2 . . . . A 17 VAL HG12 . 30760 1 161 . 1 . 1 17 17 VAL HG13 H 1 0.980 0.019 . 2 . . . . A 17 VAL HG13 . 30760 1 162 . 1 . 1 17 17 VAL HG21 H 1 0.980 0.019 . 2 . . . . A 17 VAL HG21 . 30760 1 163 . 1 . 1 17 17 VAL HG22 H 1 0.980 0.019 . 2 . . . . A 17 VAL HG22 . 30760 1 164 . 1 . 1 17 17 VAL HG23 H 1 0.980 0.019 . 2 . . . . A 17 VAL HG23 . 30760 1 165 . 1 . 1 17 17 VAL CA C 13 67.832 0.128 . 1 . . . . A 17 VAL CA . 30760 1 166 . 1 . 1 17 17 VAL CB C 13 32.349 0.750 . 1 . . . . A 17 VAL CB . 30760 1 167 . 1 . 1 17 17 VAL CG1 C 13 21.265 0.000 . 1 . . . . A 17 VAL CG1 . 30760 1 168 . 1 . 1 17 17 VAL CG2 C 13 20.423 0.000 . 1 . . . . A 17 VAL CG2 . 30760 1 169 . 1 . 1 17 17 VAL N N 15 122.705 0.163 . 1 . . . . A 17 VAL N . 30760 1 170 . 1 . 1 18 18 MET H H 1 8.464 0.015 . 1 . . . . A 18 MET H . 30760 1 171 . 1 . 1 18 18 MET HA H 1 4.082 0.012 . 1 . . . . A 18 MET HA . 30760 1 172 . 1 . 1 18 18 MET HB2 H 1 2.130 0.021 . 2 . . . . A 18 MET HB2 . 30760 1 173 . 1 . 1 18 18 MET HB3 H 1 2.130 0.021 . 2 . . . . A 18 MET HB3 . 30760 1 174 . 1 . 1 18 18 MET HG2 H 1 2.538 0.029 . 2 . . . . A 18 MET HG2 . 30760 1 175 . 1 . 1 18 18 MET HG3 H 1 2.538 0.029 . 2 . . . . A 18 MET HG3 . 30760 1 176 . 1 . 1 18 18 MET CA C 13 58.201 0.045 . 1 . . . . A 18 MET CA . 30760 1 177 . 1 . 1 18 18 MET CB C 13 32.437 0.784 . 1 . . . . A 18 MET CB . 30760 1 178 . 1 . 1 18 18 MET CG C 13 30.839 0.000 . 1 . . . . A 18 MET CG . 30760 1 179 . 1 . 1 18 18 MET N N 15 117.194 0.155 . 1 . . . . A 18 MET N . 30760 1 180 . 1 . 1 19 19 MET H H 1 8.352 0.019 . 1 . . . . A 19 MET H . 30760 1 181 . 1 . 1 19 19 MET HA H 1 4.066 0.010 . 1 . . . . A 19 MET HA . 30760 1 182 . 1 . 1 19 19 MET HB2 H 1 2.134 0.012 . 2 . . . . A 19 MET HB2 . 30760 1 183 . 1 . 1 19 19 MET HB3 H 1 2.134 0.012 . 2 . . . . A 19 MET HB3 . 30760 1 184 . 1 . 1 19 19 MET HG2 H 1 2.656 0.000 . 2 . . . . A 19 MET HG2 . 30760 1 185 . 1 . 1 19 19 MET HG3 H 1 2.656 0.000 . 2 . . . . A 19 MET HG3 . 30760 1 186 . 1 . 1 19 19 MET CA C 13 58.694 0.000 . 1 . . . . A 19 MET CA . 30760 1 187 . 1 . 1 19 19 MET CB C 13 33.399 0.262 . 1 . . . . A 19 MET CB . 30760 1 188 . 1 . 1 19 19 MET CG C 13 30.802 0.000 . 1 . . . . A 19 MET CG . 30760 1 189 . 1 . 1 19 19 MET N N 15 116.501 0.152 . 1 . . . . A 19 MET N . 30760 1 190 . 1 . 1 20 20 THR H H 1 8.161 0.013 . 1 . . . . A 20 THR H . 30760 1 191 . 1 . 1 20 20 THR HA H 1 4.308 0.021 . 1 . . . . A 20 THR HA . 30760 1 192 . 1 . 1 20 20 THR HB H 1 3.657 0.026 . 1 . . . . A 20 THR HB . 30760 1 193 . 1 . 1 20 20 THR HG21 H 1 1.096 0.022 . 1 . . . . A 20 THR HG21 . 30760 1 194 . 1 . 1 20 20 THR HG22 H 1 1.096 0.022 . 1 . . . . A 20 THR HG22 . 30760 1 195 . 1 . 1 20 20 THR HG23 H 1 1.096 0.022 . 1 . . . . A 20 THR HG23 . 30760 1 196 . 1 . 1 20 20 THR CA C 13 60.800 0.000 . 1 . . . . A 20 THR CA . 30760 1 197 . 1 . 1 20 20 THR CB C 13 68.502 0.036 . 1 . . . . A 20 THR CB . 30760 1 198 . 1 . 1 20 20 THR CG2 C 13 21.545 0.000 . 1 . . . . A 20 THR CG2 . 30760 1 199 . 1 . 1 20 20 THR N N 15 120.138 0.097 . 1 . . . . A 20 THR N . 30760 1 200 . 1 . 1 21 21 LEU H H 1 8.509 0.014 . 1 . . . . A 21 LEU H . 30760 1 201 . 1 . 1 21 21 LEU HA H 1 3.963 0.009 . 1 . . . . A 21 LEU HA . 30760 1 202 . 1 . 1 21 21 LEU HB2 H 1 1.647 0.007 . 2 . . . . A 21 LEU HB2 . 30760 1 203 . 1 . 1 21 21 LEU HB3 H 1 1.647 0.007 . 2 . . . . A 21 LEU HB3 . 30760 1 204 . 1 . 1 21 21 LEU HD11 H 1 0.948 0.023 . 2 . . . . A 21 LEU HD11 . 30760 1 205 . 1 . 1 21 21 LEU HD12 H 1 0.948 0.023 . 2 . . . . A 21 LEU HD12 . 30760 1 206 . 1 . 1 21 21 LEU HD13 H 1 0.948 0.023 . 2 . . . . A 21 LEU HD13 . 30760 1 207 . 1 . 1 21 21 LEU HD21 H 1 0.948 0.023 . 2 . . . . A 21 LEU HD21 . 30760 1 208 . 1 . 1 21 21 LEU HD22 H 1 0.948 0.023 . 2 . . . . A 21 LEU HD22 . 30760 1 209 . 1 . 1 21 21 LEU HD23 H 1 0.948 0.023 . 2 . . . . A 21 LEU HD23 . 30760 1 210 . 1 . 1 21 21 LEU CA C 13 55.102 0.234 . 1 . . . . A 21 LEU CA . 30760 1 211 . 1 . 1 21 21 LEU CB C 13 42.709 0.333 . 1 . . . . A 21 LEU CB . 30760 1 212 . 1 . 1 21 21 LEU CG C 13 26.595 0.000 . 1 . . . . A 21 LEU CG . 30760 1 213 . 1 . 1 21 21 LEU CD1 C 13 24.271 0.000 . 1 . . . . A 21 LEU CD1 . 30760 1 214 . 1 . 1 21 21 LEU N N 15 119.574 0.155 . 1 . . . . A 21 LEU N . 30760 1 215 . 1 . 1 22 22 ILE H H 1 8.105 0.020 . 1 . . . . A 22 ILE H . 30760 1 216 . 1 . 1 22 22 ILE HA H 1 4.061 0.036 . 1 . . . . A 22 ILE HA . 30760 1 217 . 1 . 1 22 22 ILE HB H 1 2.011 0.026 . 1 . . . . A 22 ILE HB . 30760 1 218 . 1 . 1 22 22 ILE HG12 H 1 1.552 0.022 . 2 . . . . A 22 ILE HG12 . 30760 1 219 . 1 . 1 22 22 ILE HG13 H 1 1.230 0.016 . 2 . . . . A 22 ILE HG13 . 30760 1 220 . 1 . 1 22 22 ILE HG21 H 1 1.054 0.032 . 1 . . . . A 22 ILE HG21 . 30760 1 221 . 1 . 1 22 22 ILE HG22 H 1 1.054 0.032 . 1 . . . . A 22 ILE HG22 . 30760 1 222 . 1 . 1 22 22 ILE HG23 H 1 1.054 0.032 . 1 . . . . A 22 ILE HG23 . 30760 1 223 . 1 . 1 22 22 ILE HD11 H 1 0.807 0.020 . 1 . . . . A 22 ILE HD11 . 30760 1 224 . 1 . 1 22 22 ILE HD12 H 1 0.807 0.020 . 1 . . . . A 22 ILE HD12 . 30760 1 225 . 1 . 1 22 22 ILE HD13 H 1 0.807 0.020 . 1 . . . . A 22 ILE HD13 . 30760 1 226 . 1 . 1 22 22 ILE CA C 13 60.959 0.000 . 1 . . . . A 22 ILE CA . 30760 1 227 . 1 . 1 22 22 ILE CB C 13 40.207 0.998 . 1 . . . . A 22 ILE CB . 30760 1 228 . 1 . 1 22 22 ILE CG1 C 13 26.611 0.122 . 1 . . . . A 22 ILE CG1 . 30760 1 229 . 1 . 1 22 22 ILE CG2 C 13 17.036 0.021 . 1 . . . . A 22 ILE CG2 . 30760 1 230 . 1 . 1 22 22 ILE CD1 C 13 13.662 0.202 . 1 . . . . A 22 ILE CD1 . 30760 1 231 . 1 . 1 22 22 ILE N N 15 115.874 0.161 . 1 . . . . A 22 ILE N . 30760 1 232 . 1 . 1 23 23 VAL H H 1 8.098 0.015 . 1 . . . . A 23 VAL H . 30760 1 233 . 1 . 1 23 23 VAL HA H 1 3.695 0.018 . 1 . . . . A 23 VAL HA . 30760 1 234 . 1 . 1 23 23 VAL HB H 1 2.387 0.011 . 1 . . . . A 23 VAL HB . 30760 1 235 . 1 . 1 23 23 VAL HG11 H 1 0.999 0.018 . 2 . . . . A 23 VAL HG11 . 30760 1 236 . 1 . 1 23 23 VAL HG12 H 1 0.999 0.018 . 2 . . . . A 23 VAL HG12 . 30760 1 237 . 1 . 1 23 23 VAL HG13 H 1 0.999 0.018 . 2 . . . . A 23 VAL HG13 . 30760 1 238 . 1 . 1 23 23 VAL HG21 H 1 1.128 0.000 . 2 . . . . A 23 VAL HG21 . 30760 1 239 . 1 . 1 23 23 VAL HG22 H 1 1.128 0.000 . 2 . . . . A 23 VAL HG22 . 30760 1 240 . 1 . 1 23 23 VAL HG23 H 1 1.128 0.000 . 2 . . . . A 23 VAL HG23 . 30760 1 241 . 1 . 1 23 23 VAL CA C 13 67.112 0.712 . 1 . . . . A 23 VAL CA . 30760 1 242 . 1 . 1 23 23 VAL CB C 13 31.269 0.170 . 1 . . . . A 23 VAL CB . 30760 1 243 . 1 . 1 23 23 VAL CG1 C 13 21.132 0.000 . 1 . . . . A 23 VAL CG1 . 30760 1 244 . 1 . 1 23 23 VAL N N 15 118.530 0.174 . 1 . . . . A 23 VAL N . 30760 1 245 . 1 . 1 24 24 ILE H H 1 8.676 0.015 . 1 . . . . A 24 ILE H . 30760 1 246 . 1 . 1 24 24 ILE HA H 1 3.991 0.029 . 1 . . . . A 24 ILE HA . 30760 1 247 . 1 . 1 24 24 ILE HB H 1 1.940 0.036 . 1 . . . . A 24 ILE HB . 30760 1 248 . 1 . 1 24 24 ILE HG12 H 1 1.781 0.014 . 2 . . . . A 24 ILE HG12 . 30760 1 249 . 1 . 1 24 24 ILE HG13 H 1 1.781 0.014 . 2 . . . . A 24 ILE HG13 . 30760 1 250 . 1 . 1 24 24 ILE HG21 H 1 1.706 0.024 . 1 . . . . A 24 ILE HG21 . 30760 1 251 . 1 . 1 24 24 ILE HG22 H 1 1.706 0.024 . 1 . . . . A 24 ILE HG22 . 30760 1 252 . 1 . 1 24 24 ILE HG23 H 1 1.706 0.024 . 1 . . . . A 24 ILE HG23 . 30760 1 253 . 1 . 1 24 24 ILE HD11 H 1 0.847 0.025 . 1 . . . . A 24 ILE HD11 . 30760 1 254 . 1 . 1 24 24 ILE HD12 H 1 0.847 0.025 . 1 . . . . A 24 ILE HD12 . 30760 1 255 . 1 . 1 24 24 ILE HD13 H 1 0.847 0.025 . 1 . . . . A 24 ILE HD13 . 30760 1 256 . 1 . 1 24 24 ILE CA C 13 57.984 0.174 . 1 . . . . A 24 ILE CA . 30760 1 257 . 1 . 1 24 24 ILE CB C 13 42.016 0.135 . 1 . . . . A 24 ILE CB . 30760 1 258 . 1 . 1 24 24 ILE N N 15 119.155 0.176 . 1 . . . . A 24 ILE N . 30760 1 259 . 1 . 1 25 25 TYR H H 1 8.244 0.022 . 1 . . . . A 25 TYR H . 30760 1 260 . 1 . 1 25 25 TYR HA H 1 4.706 0.024 . 1 . . . . A 25 TYR HA . 30760 1 261 . 1 . 1 25 25 TYR HB2 H 1 2.846 0.030 . 2 . . . . A 25 TYR HB2 . 30760 1 262 . 1 . 1 25 25 TYR HB3 H 1 2.846 0.030 . 2 . . . . A 25 TYR HB3 . 30760 1 263 . 1 . 1 25 25 TYR CA C 13 56.619 0.135 . 1 . . . . A 25 TYR CA . 30760 1 264 . 1 . 1 25 25 TYR CB C 13 38.877 0.078 . 1 . . . . A 25 TYR CB . 30760 1 265 . 1 . 1 25 25 TYR N N 15 118.647 0.144 . 1 . . . . A 25 TYR N . 30760 1 266 . 1 . 1 26 26 HIS H H 1 8.169 0.032 . 1 . . . . A 26 HIS H . 30760 1 267 . 1 . 1 26 26 HIS HA H 1 4.126 0.023 . 1 . . . . A 26 HIS HA . 30760 1 268 . 1 . 1 26 26 HIS HB2 H 1 3.184 0.017 . 2 . . . . A 26 HIS HB2 . 30760 1 269 . 1 . 1 26 26 HIS HB3 H 1 3.125 0.029 . 2 . . . . A 26 HIS HB3 . 30760 1 270 . 1 . 1 26 26 HIS CA C 13 57.380 0.522 . 1 . . . . A 26 HIS CA . 30760 1 271 . 1 . 1 26 26 HIS CB C 13 30.873 0.368 . 1 . . . . A 26 HIS CB . 30760 1 272 . 1 . 1 26 26 HIS N N 15 115.067 0.137 . 1 . . . . A 26 HIS N . 30760 1 273 . 1 . 1 27 27 ALA H H 1 8.547 0.018 . 1 . . . . A 27 ALA H . 30760 1 274 . 1 . 1 27 27 ALA HA H 1 4.121 0.019 . 1 . . . . A 27 ALA HA . 30760 1 275 . 1 . 1 27 27 ALA HB1 H 1 1.511 0.021 . 1 . . . . A 27 ALA HB1 . 30760 1 276 . 1 . 1 27 27 ALA HB2 H 1 1.511 0.021 . 1 . . . . A 27 ALA HB2 . 30760 1 277 . 1 . 1 27 27 ALA HB3 H 1 1.511 0.021 . 1 . . . . A 27 ALA HB3 . 30760 1 278 . 1 . 1 27 27 ALA CA C 13 54.573 0.441 . 1 . . . . A 27 ALA CA . 30760 1 279 . 1 . 1 27 27 ALA CB C 13 19.159 0.351 . 1 . . . . A 27 ALA CB . 30760 1 280 . 1 . 1 27 27 ALA N N 15 122.039 0.180 . 1 . . . . A 27 ALA N . 30760 1 281 . 1 . 1 28 28 VAL H H 1 8.127 0.023 . 1 . . . . A 28 VAL H . 30760 1 282 . 1 . 1 28 28 VAL HA H 1 3.809 0.015 . 1 . . . . A 28 VAL HA . 30760 1 283 . 1 . 1 28 28 VAL HB H 1 2.174 0.023 . 1 . . . . A 28 VAL HB . 30760 1 284 . 1 . 1 28 28 VAL HG11 H 1 0.943 0.020 . 2 . . . . A 28 VAL HG11 . 30760 1 285 . 1 . 1 28 28 VAL HG12 H 1 0.943 0.020 . 2 . . . . A 28 VAL HG12 . 30760 1 286 . 1 . 1 28 28 VAL HG13 H 1 0.943 0.020 . 2 . . . . A 28 VAL HG13 . 30760 1 287 . 1 . 1 28 28 VAL HG21 H 1 1.046 0.033 . 2 . . . . A 28 VAL HG21 . 30760 1 288 . 1 . 1 28 28 VAL HG22 H 1 1.046 0.033 . 2 . . . . A 28 VAL HG22 . 30760 1 289 . 1 . 1 28 28 VAL HG23 H 1 1.046 0.033 . 2 . . . . A 28 VAL HG23 . 30760 1 290 . 1 . 1 28 28 VAL CA C 13 61.610 0.000 . 1 . . . . A 28 VAL CA . 30760 1 291 . 1 . 1 28 28 VAL CB C 13 32.654 0.554 . 1 . . . . A 28 VAL CB . 30760 1 292 . 1 . 1 28 28 VAL CG1 C 13 20.592 0.000 . 1 . . . . A 28 VAL CG1 . 30760 1 293 . 1 . 1 28 28 VAL CG2 C 13 19.708 0.000 . 1 . . . . A 28 VAL CG2 . 30760 1 294 . 1 . 1 28 28 VAL N N 15 116.636 0.088 . 1 . . . . A 28 VAL N . 30760 1 295 . 1 . 1 29 29 ASP H H 1 8.255 0.014 . 1 . . . . A 29 ASP H . 30760 1 296 . 1 . 1 29 29 ASP HA H 1 4.381 0.010 . 1 . . . . A 29 ASP HA . 30760 1 297 . 1 . 1 29 29 ASP HB2 H 1 2.518 0.032 . 2 . . . . A 29 ASP HB2 . 30760 1 298 . 1 . 1 29 29 ASP HB3 H 1 2.518 0.032 . 2 . . . . A 29 ASP HB3 . 30760 1 299 . 1 . 1 29 29 ASP CA C 13 55.928 0.057 . 1 . . . . A 29 ASP CA . 30760 1 300 . 1 . 1 29 29 ASP CB C 13 42.051 0.112 . 1 . . . . A 29 ASP CB . 30760 1 301 . 1 . 1 29 29 ASP N N 15 121.210 0.163 . 1 . . . . A 29 ASP N . 30760 1 302 . 1 . 1 30 30 SER H H 1 8.074 0.018 . 1 . . . . A 30 SER H . 30760 1 303 . 1 . 1 30 30 SER HA H 1 4.274 0.032 . 1 . . . . A 30 SER HA . 30760 1 304 . 1 . 1 30 30 SER HB2 H 1 3.877 0.034 . 2 . . . . A 30 SER HB2 . 30760 1 305 . 1 . 1 30 30 SER HB3 H 1 3.877 0.034 . 2 . . . . A 30 SER HB3 . 30760 1 306 . 1 . 1 30 30 SER CA C 13 60.327 0.061 . 1 . . . . A 30 SER CA . 30760 1 307 . 1 . 1 30 30 SER CB C 13 63.642 0.000 . 1 . . . . A 30 SER CB . 30760 1 308 . 1 . 1 30 30 SER N N 15 113.228 0.173 . 1 . . . . A 30 SER N . 30760 1 309 . 1 . 1 31 31 THR H H 1 7.936 0.014 . 1 . . . . A 31 THR H . 30760 1 310 . 1 . 1 31 31 THR HA H 1 4.227 0.027 . 1 . . . . A 31 THR HA . 30760 1 311 . 1 . 1 31 31 THR HB H 1 4.083 0.000 . 1 . . . . A 31 THR HB . 30760 1 312 . 1 . 1 31 31 THR HG21 H 1 1.268 0.012 . 1 . . . . A 31 THR HG21 . 30760 1 313 . 1 . 1 31 31 THR HG22 H 1 1.268 0.012 . 1 . . . . A 31 THR HG22 . 30760 1 314 . 1 . 1 31 31 THR HG23 H 1 1.268 0.012 . 1 . . . . A 31 THR HG23 . 30760 1 315 . 1 . 1 31 31 THR CA C 13 64.123 0.506 . 1 . . . . A 31 THR CA . 30760 1 316 . 1 . 1 31 31 THR CB C 13 69.430 0.036 . 1 . . . . A 31 THR CB . 30760 1 317 . 1 . 1 31 31 THR CG2 C 13 21.958 0.000 . 1 . . . . A 31 THR CG2 . 30760 1 318 . 1 . 1 31 31 THR N N 15 114.056 0.136 . 1 . . . . A 31 THR N . 30760 1 319 . 1 . 1 32 32 MET H H 1 8.031 0.029 . 1 . . . . A 32 MET H . 30760 1 320 . 1 . 1 32 32 MET HA H 1 4.439 0.018 . 1 . . . . A 32 MET HA . 30760 1 321 . 1 . 1 32 32 MET HB2 H 1 2.103 0.019 . 2 . . . . A 32 MET HB2 . 30760 1 322 . 1 . 1 32 32 MET HB3 H 1 2.103 0.019 . 2 . . . . A 32 MET HB3 . 30760 1 323 . 1 . 1 32 32 MET HG2 H 1 2.575 0.028 . 2 . . . . A 32 MET HG2 . 30760 1 324 . 1 . 1 32 32 MET HG3 H 1 2.575 0.028 . 2 . . . . A 32 MET HG3 . 30760 1 325 . 1 . 1 32 32 MET CA C 13 55.889 0.028 . 1 . . . . A 32 MET CA . 30760 1 326 . 1 . 1 32 32 MET CB C 13 33.838 0.663 . 1 . . . . A 32 MET CB . 30760 1 327 . 1 . 1 32 32 MET N N 15 119.704 0.230 . 1 . . . . A 32 MET N . 30760 1 328 . 1 . 1 33 33 SER H H 1 7.928 0.014 . 1 . . . . A 33 SER H . 30760 1 329 . 1 . 1 33 33 SER HA H 1 4.276 0.020 . 1 . . . . A 33 SER HA . 30760 1 330 . 1 . 1 33 33 SER HB2 H 1 3.881 0.006 . 2 . . . . A 33 SER HB2 . 30760 1 331 . 1 . 1 33 33 SER HB3 H 1 3.881 0.006 . 2 . . . . A 33 SER HB3 . 30760 1 332 . 1 . 1 33 33 SER CA C 13 56.468 0.000 . 1 . . . . A 33 SER CA . 30760 1 333 . 1 . 1 33 33 SER CB C 13 63.423 0.000 . 1 . . . . A 33 SER CB . 30760 1 334 . 1 . 1 33 33 SER N N 15 116.057 0.254 . 1 . . . . A 33 SER N . 30760 1 335 . 1 . 1 34 34 PRO HA H 1 4.261 0.011 . 1 . . . . A 34 PRO HA . 30760 1 336 . 1 . 1 34 34 PRO HB2 H 1 2.228 0.037 . 2 . . . . A 34 PRO HB2 . 30760 1 337 . 1 . 1 34 34 PRO HB3 H 1 2.228 0.037 . 2 . . . . A 34 PRO HB3 . 30760 1 338 . 1 . 1 34 34 PRO CA C 13 63.878 0.217 . 1 . . . . A 34 PRO CA . 30760 1 339 . 1 . 1 34 34 PRO CB C 13 31.886 0.002 . 1 . . . . A 34 PRO CB . 30760 1 340 . 1 . 1 35 35 LYS H H 1 8.282 0.020 . 1 . . . . A 35 LYS H . 30760 1 341 . 1 . 1 35 35 LYS HA H 1 4.207 0.031 . 1 . . . . A 35 LYS HA . 30760 1 342 . 1 . 1 35 35 LYS HB2 H 1 1.850 0.020 . 2 . . . . A 35 LYS HB2 . 30760 1 343 . 1 . 1 35 35 LYS HB3 H 1 1.850 0.020 . 2 . . . . A 35 LYS HB3 . 30760 1 344 . 1 . 1 35 35 LYS HG2 H 1 1.440 0.018 . 2 . . . . A 35 LYS HG2 . 30760 1 345 . 1 . 1 35 35 LYS HG3 H 1 1.440 0.018 . 2 . . . . A 35 LYS HG3 . 30760 1 346 . 1 . 1 35 35 LYS HD2 H 1 1.725 0.018 . 2 . . . . A 35 LYS HD2 . 30760 1 347 . 1 . 1 35 35 LYS HD3 H 1 1.725 0.018 . 2 . . . . A 35 LYS HD3 . 30760 1 348 . 1 . 1 35 35 LYS HE2 H 1 3.014 0.007 . 2 . . . . A 35 LYS HE2 . 30760 1 349 . 1 . 1 35 35 LYS HE3 H 1 3.014 0.007 . 2 . . . . A 35 LYS HE3 . 30760 1 350 . 1 . 1 35 35 LYS CA C 13 57.557 0.188 . 1 . . . . A 35 LYS CA . 30760 1 351 . 1 . 1 35 35 LYS CB C 13 33.288 0.543 . 1 . . . . A 35 LYS CB . 30760 1 352 . 1 . 1 35 35 LYS CG C 13 24.798 0.060 . 1 . . . . A 35 LYS CG . 30760 1 353 . 1 . 1 35 35 LYS CD C 13 29.157 0.000 . 1 . . . . A 35 LYS CD . 30760 1 354 . 1 . 1 35 35 LYS CE C 13 42.280 0.000 . 1 . . . . A 35 LYS CE . 30760 1 355 . 1 . 1 35 35 LYS N N 15 120.067 0.325 . 1 . . . . A 35 LYS N . 30760 1 356 . 1 . 1 36 36 ASN H H 1 8.179 0.018 . 1 . . . . A 36 ASN H . 30760 1 357 . 1 . 1 36 36 ASN HA H 1 4.481 0.023 . 1 . . . . A 36 ASN HA . 30760 1 358 . 1 . 1 36 36 ASN HB2 H 1 2.855 0.009 . 2 . . . . A 36 ASN HB2 . 30760 1 359 . 1 . 1 36 36 ASN HB3 H 1 2.783 0.002 . 2 . . . . A 36 ASN HB3 . 30760 1 360 . 1 . 1 36 36 ASN CA C 13 54.344 0.535 . 1 . . . . A 36 ASN CA . 30760 1 361 . 1 . 1 36 36 ASN CB C 13 38.838 0.070 . 1 . . . . A 36 ASN CB . 30760 1 362 . 1 . 1 36 36 ASN N N 15 118.062 0.247 . 1 . . . . A 36 ASN N . 30760 1 363 . 1 . 1 37 37 ARG H H 1 8.124 0.023 . 1 . . . . A 37 ARG H . 30760 1 364 . 1 . 1 37 37 ARG HA H 1 4.338 0.014 . 1 . . . . A 37 ARG HA . 30760 1 365 . 1 . 1 37 37 ARG HB2 H 1 1.860 0.016 . 2 . . . . A 37 ARG HB2 . 30760 1 366 . 1 . 1 37 37 ARG HB3 H 1 1.939 0.005 . 2 . . . . A 37 ARG HB3 . 30760 1 367 . 1 . 1 37 37 ARG HG2 H 1 1.767 0.015 . 2 . . . . A 37 ARG HG2 . 30760 1 368 . 1 . 1 37 37 ARG HG3 H 1 1.645 0.017 . 2 . . . . A 37 ARG HG3 . 30760 1 369 . 1 . 1 37 37 ARG CA C 13 56.391 0.170 . 1 . . . . A 37 ARG CA . 30760 1 370 . 1 . 1 37 37 ARG CB C 13 30.661 0.139 . 1 . . . . A 37 ARG CB . 30760 1 371 . 1 . 1 37 37 ARG N N 15 120.568 0.199 . 1 . . . . A 37 ARG N . 30760 1 372 . 1 . 1 38 38 LEU H H 1 8.248 0.013 . 1 . . . . A 38 LEU H . 30760 1 373 . 1 . 1 38 38 LEU HA H 1 4.367 0.016 . 1 . . . . A 38 LEU HA . 30760 1 374 . 1 . 1 38 38 LEU HB2 H 1 1.654 0.006 . 2 . . . . A 38 LEU HB2 . 30760 1 375 . 1 . 1 38 38 LEU HB3 H 1 1.654 0.006 . 2 . . . . A 38 LEU HB3 . 30760 1 376 . 1 . 1 38 38 LEU HG H 1 1.061 0.000 . 1 . . . . A 38 LEU HG . 30760 1 377 . 1 . 1 38 38 LEU HD11 H 1 0.918 0.000 . 2 . . . . A 38 LEU HD11 . 30760 1 378 . 1 . 1 38 38 LEU HD12 H 1 0.918 0.000 . 2 . . . . A 38 LEU HD12 . 30760 1 379 . 1 . 1 38 38 LEU HD13 H 1 0.918 0.000 . 2 . . . . A 38 LEU HD13 . 30760 1 380 . 1 . 1 38 38 LEU HD21 H 1 0.918 0.000 . 2 . . . . A 38 LEU HD21 . 30760 1 381 . 1 . 1 38 38 LEU HD22 H 1 0.918 0.000 . 2 . . . . A 38 LEU HD22 . 30760 1 382 . 1 . 1 38 38 LEU HD23 H 1 0.918 0.000 . 2 . . . . A 38 LEU HD23 . 30760 1 383 . 1 . 1 38 38 LEU CA C 13 55.323 0.141 . 1 . . . . A 38 LEU CA . 30760 1 384 . 1 . 1 38 38 LEU CB C 13 42.407 0.227 . 1 . . . . A 38 LEU CB . 30760 1 385 . 1 . 1 38 38 LEU CG C 13 27.094 0.000 . 1 . . . . A 38 LEU CG . 30760 1 386 . 1 . 1 38 38 LEU CD1 C 13 24.861 0.000 . 1 . . . . A 38 LEU CD1 . 30760 1 387 . 1 . 1 38 38 LEU CD2 C 13 23.699 0.000 . 1 . . . . A 38 LEU CD2 . 30760 1 388 . 1 . 1 38 38 LEU N N 15 123.261 0.204 . 1 . . . . A 38 LEU N . 30760 1 389 . 1 . 1 39 39 GLU H H 1 7.729 0.012 . 1 . . . . A 39 GLU H . 30760 1 390 . 1 . 1 39 39 GLU HA H 1 4.139 0.009 . 1 . . . . A 39 GLU HA . 30760 1 391 . 1 . 1 39 39 GLU HB2 H 1 1.935 0.030 . 2 . . . . A 39 GLU HB2 . 30760 1 392 . 1 . 1 39 39 GLU HB3 H 1 1.935 0.030 . 2 . . . . A 39 GLU HB3 . 30760 1 393 . 1 . 1 39 39 GLU HG2 H 1 2.179 0.000 . 2 . . . . A 39 GLU HG2 . 30760 1 394 . 1 . 1 39 39 GLU HG3 H 1 2.179 0.000 . 2 . . . . A 39 GLU HG3 . 30760 1 395 . 1 . 1 39 39 GLU CA C 13 57.929 0.123 . 1 . . . . A 39 GLU CA . 30760 1 396 . 1 . 1 39 39 GLU CB C 13 31.309 0.000 . 1 . . . . A 39 GLU CB . 30760 1 397 . 1 . 1 39 39 GLU N N 15 125.863 0.128 . 1 . . . . A 39 GLU N . 30760 1 398 . 1 . 1 44 44 HIS CA C 13 55.900 0.000 . 1 . . . . A 44 HIS CA . 30760 1 399 . 1 . 1 44 44 HIS CB C 13 30.090 0.000 . 1 . . . . A 44 HIS CB . 30760 1 400 . 1 . 1 45 45 HIS H H 1 8.056 0.009 . 1 . . . . A 45 HIS H . 30760 1 401 . 1 . 1 45 45 HIS HA H 1 4.395 0.000 . 1 . . . . A 45 HIS HA . 30760 1 402 . 1 . 1 45 45 HIS HB2 H 1 3.061 0.000 . 2 . . . . A 45 HIS HB2 . 30760 1 403 . 1 . 1 45 45 HIS HB3 H 1 3.061 0.000 . 2 . . . . A 45 HIS HB3 . 30760 1 404 . 1 . 1 45 45 HIS CA C 13 57.140 0.000 . 1 . . . . A 45 HIS CA . 30760 1 405 . 1 . 1 45 45 HIS CB C 13 30.330 0.000 . 1 . . . . A 45 HIS CB . 30760 1 406 . 1 . 1 45 45 HIS N N 15 125.300 0.062 . 1 . . . . A 45 HIS N . 30760 1 stop_ save_