data_27502 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27502 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Histidine Kinase NsaS from S. aureus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-04 _Entry.Accession_date 2018-06-04 _Entry.Last_release_date 2018-06-04 _Entry.Original_release_date 2018-06-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Manasi Bhate . P. . . 27502 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27502 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 267 27502 '15N chemical shifts' 89 27502 '1H chemical shifts' 186 27502 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 . . 2019-01-24 2018-06-04 update BMRB 'update entry citation' 27502 1 . . 2018-07-02 2018-06-04 original author 'original release' 27502 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27502 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/jacs.7b09670 _Citation.PubMed_ID 29771498 _Citation.Full_citation . _Citation.Title ; Structure and Function of the Transmembrane Domain of NsaS, an Antibiotic Sensing Histidine Kinase in Staphylococcus aureus. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 140 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 7471 _Citation.Page_last 7485 _Citation.Year 2018 _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 Manasi Bhate M. P. . . 27502 1 2 Thomas Lemmin T. . . . 27502 1 3 Georg Kuenze G. . . . 27502 1 4 Bruk Mensa B. . . . 27502 1 5 Soumya Ganguly S. . . . 27502 1 6 Jason Peters J. M. . . 27502 1 7 Nathan Schmidt N. . . . 27502 1 8 Jeffrey Pelton J. G. . . 27502 1 9 Carol Gross C. A. . . 27502 1 10 Jens Meiler J. . . . 27502 1 11 William DeGrado W. F. . . 27502 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Bacteria 27502 1 'Histidine Kinase' 27502 1 Transmembrane 27502 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27502 _Assembly.ID 1 _Assembly.Name Nsas _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 NsaS 1 $NsaS A . yes native no no . . . 27502 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NsaS _Entity.Sf_category entity _Entity.Sf_framecode NsaS _Entity.Entry_ID 27502 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NsaS _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTFLKSIQEIAIVIVIFALF GLMFYLYHLLEAYLLALGVI LLLLIFIGIKYLSFVKTISQ QQQIENLENALYQLKNEQIE YKNGGGCGG ; _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Antibiotic stress sensing histidine kinase' 27502 1 'bacterial signaling' 27502 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27502 1 2 . THR . 27502 1 3 . PHE . 27502 1 4 . LEU . 27502 1 5 . LYS . 27502 1 6 . SER . 27502 1 7 . ILE . 27502 1 8 . GLN . 27502 1 9 . GLU . 27502 1 10 . ILE . 27502 1 11 . ALA . 27502 1 12 . ILE . 27502 1 13 . VAL . 27502 1 14 . ILE . 27502 1 15 . VAL . 27502 1 16 . ILE . 27502 1 17 . PHE . 27502 1 18 . ALA . 27502 1 19 . LEU . 27502 1 20 . PHE . 27502 1 21 . GLY . 27502 1 22 . LEU . 27502 1 23 . MET . 27502 1 24 . PHE . 27502 1 25 . TYR . 27502 1 26 . LEU . 27502 1 27 . TYR . 27502 1 28 . HIS . 27502 1 29 . LEU . 27502 1 30 . LEU . 27502 1 31 . GLU . 27502 1 32 . ALA . 27502 1 33 . TYR . 27502 1 34 . LEU . 27502 1 35 . LEU . 27502 1 36 . ALA . 27502 1 37 . LEU . 27502 1 38 . GLY . 27502 1 39 . VAL . 27502 1 40 . ILE . 27502 1 41 . LEU . 27502 1 42 . LEU . 27502 1 43 . LEU . 27502 1 44 . LEU . 27502 1 45 . ILE . 27502 1 46 . PHE . 27502 1 47 . ILE . 27502 1 48 . GLY . 27502 1 49 . ILE . 27502 1 50 . LYS . 27502 1 51 . TYR . 27502 1 52 . LEU . 27502 1 53 . SER . 27502 1 54 . PHE . 27502 1 55 . VAL . 27502 1 56 . LYS . 27502 1 57 . THR . 27502 1 58 . ILE . 27502 1 59 . SER . 27502 1 60 . GLN . 27502 1 61 . GLN . 27502 1 62 . GLN . 27502 1 63 . GLN . 27502 1 64 . ILE . 27502 1 65 . GLU . 27502 1 66 . ASN . 27502 1 67 . LEU . 27502 1 68 . GLU . 27502 1 69 . ASN . 27502 1 70 . ALA . 27502 1 71 . LEU . 27502 1 72 . TYR . 27502 1 73 . GLN . 27502 1 74 . LEU . 27502 1 75 . LYS . 27502 1 76 . ASN . 27502 1 77 . GLU . 27502 1 78 . GLN . 27502 1 79 . ILE . 27502 1 80 . GLU . 27502 1 81 . TYR . 27502 1 82 . LYS . 27502 1 83 . ASN . 27502 1 84 . GLY . 27502 1 85 . GLY . 27502 1 86 . GLY . 27502 1 87 . CYS . 27502 1 88 . GLY . 27502 1 89 . GLY . 27502 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 27502 1 . THR 2 2 27502 1 . PHE 3 3 27502 1 . LEU 4 4 27502 1 . LYS 5 5 27502 1 . SER 6 6 27502 1 . ILE 7 7 27502 1 . GLN 8 8 27502 1 . GLU 9 9 27502 1 . ILE 10 10 27502 1 . ALA 11 11 27502 1 . ILE 12 12 27502 1 . VAL 13 13 27502 1 . ILE 14 14 27502 1 . VAL 15 15 27502 1 . ILE 16 16 27502 1 . PHE 17 17 27502 1 . ALA 18 18 27502 1 . LEU 19 19 27502 1 . PHE 20 20 27502 1 . GLY 21 21 27502 1 . LEU 22 22 27502 1 . MET 23 23 27502 1 . PHE 24 24 27502 1 . TYR 25 25 27502 1 . LEU 26 26 27502 1 . TYR 27 27 27502 1 . HIS 28 28 27502 1 . LEU 29 29 27502 1 . LEU 30 30 27502 1 . GLU 31 31 27502 1 . ALA 32 32 27502 1 . TYR 33 33 27502 1 . LEU 34 34 27502 1 . LEU 35 35 27502 1 . ALA 36 36 27502 1 . LEU 37 37 27502 1 . GLY 38 38 27502 1 . VAL 39 39 27502 1 . ILE 40 40 27502 1 . LEU 41 41 27502 1 . LEU 42 42 27502 1 . LEU 43 43 27502 1 . LEU 44 44 27502 1 . ILE 45 45 27502 1 . PHE 46 46 27502 1 . ILE 47 47 27502 1 . GLY 48 48 27502 1 . ILE 49 49 27502 1 . LYS 50 50 27502 1 . TYR 51 51 27502 1 . LEU 52 52 27502 1 . SER 53 53 27502 1 . PHE 54 54 27502 1 . VAL 55 55 27502 1 . LYS 56 56 27502 1 . THR 57 57 27502 1 . ILE 58 58 27502 1 . SER 59 59 27502 1 . GLN 60 60 27502 1 . GLN 61 61 27502 1 . GLN 62 62 27502 1 . GLN 63 63 27502 1 . ILE 64 64 27502 1 . GLU 65 65 27502 1 . ASN 66 66 27502 1 . LEU 67 67 27502 1 . GLU 68 68 27502 1 . ASN 69 69 27502 1 . ALA 70 70 27502 1 . LEU 71 71 27502 1 . TYR 72 72 27502 1 . GLN 73 73 27502 1 . LEU 74 74 27502 1 . LYS 75 75 27502 1 . ASN 76 76 27502 1 . GLU 77 77 27502 1 . GLN 78 78 27502 1 . ILE 79 79 27502 1 . GLU 80 80 27502 1 . TYR 81 81 27502 1 . LYS 82 82 27502 1 . ASN 83 83 27502 1 . GLY 84 84 27502 1 . GLY 85 85 27502 1 . GLY 86 86 27502 1 . CYS 87 87 27502 1 . GLY 88 88 27502 1 . GLY 89 89 27502 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 27502 _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 $NsaS . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 27502 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 27502 _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 $NsaS . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pEXP5 . . . 27502 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27502 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NsaS '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $NsaS . . 750 . . uM . . . . 27502 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 27502 1 3 DSS 'natural abundance' . . . . . . 1 . . % . . . . 27502 1 4 'C14 betaine' [U-2H] . . . . . . 100 . . mM . . . . 27502 1 5 MES 'natural abundance' . . . . . . 40 . . mM . . . . 27502 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 27502 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 40 . mM 27502 1 pH 6 . pH 27502 1 pressure 1 . atm 27502 1 temperature 273 . K 27502 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27502 _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 Goddard . . 27502 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27502 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27502 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27502 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27502 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 900 . . . 27502 1 2 spectrometer_2 Bruker DMX . 800 . . . 27502 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 27502 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27502 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27502 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27502 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27502 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27502 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27502 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27502 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27502 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27502 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27502 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 27502 1 2 '3D CBCA(CO)NH' . . . 27502 1 3 '3D HNCO' . . . 27502 1 4 '3D HNCA' . . . 27502 1 5 '3D HNCACB' . . . 27502 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 8.54 0.01 . . . . . . . 1 MET HN . 27502 1 2 . 1 1 1 1 MET HA H 1 4.58 0.01 . . . . . . . 1 MET HA . 27502 1 3 . 1 1 1 1 MET C C 13 176.9 0.05 . . . . . . . 1 MET CO . 27502 1 4 . 1 1 1 1 MET CA C 13 54.4 0.05 . . . . . . . 1 MET CA . 27502 1 5 . 1 1 1 1 MET CB C 13 31.8 0.05 . . . . . . . 1 MET CB . 27502 1 6 . 1 1 1 1 MET N N 15 127.5 0.1 . . . . . . . 1 MET N . 27502 1 7 . 1 1 2 2 THR H H 1 8.16 0.01 . . . . . . . 2 THR HN . 27502 1 8 . 1 1 2 2 THR HA H 1 4.59 0.01 . . . . . . . 2 THR HA . 27502 1 9 . 1 1 2 2 THR C C 13 175.7 0.05 . . . . . . . 2 THR CO . 27502 1 10 . 1 1 2 2 THR CA C 13 64.0 0.05 . . . . . . . 2 THR CA . 27502 1 11 . 1 1 2 2 THR CB C 13 68.2 0.05 . . . . . . . 2 THR CB . 27502 1 12 . 1 1 2 2 THR N N 15 114.9 0.1 . . . . . . . 2 THR N . 27502 1 13 . 1 1 3 3 PHE H H 1 7.94 0.01 . . . . . . . 3 PHE HN . 27502 1 14 . 1 1 3 3 PHE HA H 1 4.58 0.01 . . . . . . . 3 PHE HA . 27502 1 15 . 1 1 3 3 PHE C C 13 176.1 0.05 . . . . . . . 3 PHE CO . 27502 1 16 . 1 1 3 3 PHE CA C 13 59.1 0.05 . . . . . . . 3 PHE CA . 27502 1 17 . 1 1 3 3 PHE CB C 13 38.1 0.05 . . . . . . . 3 PHE CB . 27502 1 18 . 1 1 3 3 PHE N N 15 120.7 0.1 . . . . . . . 3 PHE N . 27502 1 19 . 1 1 4 4 LEU H H 1 7.59 0.01 . . . . . . . 4 LEU HN . 27502 1 20 . 1 1 4 4 LEU HA H 1 3.94 0.01 . . . . . . . 4 LEU HA . 27502 1 21 . 1 1 4 4 LEU C C 13 177.4 0.05 . . . . . . . 4 LEU CO . 27502 1 22 . 1 1 4 4 LEU CA C 13 56.0 0.05 . . . . . . . 4 LEU CA . 27502 1 23 . 1 1 4 4 LEU CB C 13 40.7 0.05 . . . . . . . 4 LEU CB . 27502 1 24 . 1 1 4 4 LEU N N 15 119.1 0.1 . . . . . . . 4 LEU N . 27502 1 25 . 1 1 5 5 LYS H H 1 7.69 0.01 . . . . . . . 5 LYS HN . 27502 1 26 . 1 1 5 5 LYS HA H 1 3.95 0.01 . . . . . . . 5 LYS HA . 27502 1 27 . 1 1 5 5 LYS C C 13 177 0.05 . . . . . . . 5 LYS CO . 27502 1 28 . 1 1 5 5 LYS CA C 13 57.7 0.05 . . . . . . . 5 LYS CA . 27502 1 29 . 1 1 5 5 LYS CB C 13 31.7 0.05 . . . . . . . 5 LYS CB . 27502 1 30 . 1 1 5 5 LYS N N 15 117.2 0.1 . . . . . . . 5 LYS N . 27502 1 31 . 1 1 6 6 SER H H 1 7.75 0.01 . . . . . . . 6 SER HN . 27502 1 32 . 1 1 6 6 SER HA H 1 4.59 0.01 . . . . . . . 6 SER HA . 27502 1 33 . 1 1 6 6 SER C C 13 173.8 0.05 . . . . . . . 6 SER CO . 27502 1 34 . 1 1 6 6 SER CA C 13 58.7 0.05 . . . . . . . 6 SER CA . 27502 1 35 . 1 1 6 6 SER CB C 13 63.4 0.05 . . . . . . . 6 SER CB . 27502 1 36 . 1 1 6 6 SER N N 15 113 0.1 . . . . . . . 6 SER N . 27502 1 37 . 1 1 7 7 ILE H H 1 7.56 0.01 . . . . . . . 7 ILE HN . 27502 1 38 . 1 1 7 7 ILE HA H 1 4.01 0.01 . . . . . . . 7 ILE HA . 27502 1 39 . 1 1 7 7 ILE C C 13 174.6 0.05 . . . . . . . 7 ILE CO . 27502 1 40 . 1 1 7 7 ILE CA C 13 61.0 0.05 . . . . . . . 7 ILE CA . 27502 1 41 . 1 1 7 7 ILE CB C 13 37.0 0.05 . . . . . . . 7 ILE CB . 27502 1 42 . 1 1 7 7 ILE N N 15 119.1 0.1 . . . . . . . 7 ILE N . 27502 1 43 . 1 1 8 8 GLN C C 13 175.9 0.05 . . . . . . . 8 GLN CO . 27502 1 44 . 1 1 8 8 GLN CA C 13 56.2 0.05 . . . . . . . 8 GLN CA . 27502 1 45 . 1 1 8 8 GLN CB C 13 29.4 0.05 . . . . . . . 8 GLN CB . 27502 1 46 . 1 1 9 9 GLU H H 1 8.23 0.01 . . . . . . . 9 GLU HN . 27502 1 47 . 1 1 9 9 GLU C C 13 175.4 0.05 . . . . . . . 9 GLU CO . 27502 1 48 . 1 1 9 9 GLU CA C 13 55.4 0.05 . . . . . . . 9 GLU CA . 27502 1 49 . 1 1 9 9 GLU CB C 13 28.5 0.05 . . . . . . . 9 GLU CB . 27502 1 50 . 1 1 9 9 GLU N N 15 121.4 0.1 . . . . . . . 9 GLU N . 27502 1 51 . 1 1 10 10 ILE H H 1 7.91 0.01 . . . . . . . 10 ILE HN . 27502 1 52 . 1 1 10 10 ILE C C 13 175.5 0.05 . . . . . . . 10 ILE CO . 27502 1 53 . 1 1 10 10 ILE CA C 13 60.7 0.05 . . . . . . . 10 ILE CA . 27502 1 54 . 1 1 10 10 ILE CB C 13 37.8 0.05 . . . . . . . 10 ILE CB . 27502 1 55 . 1 1 10 10 ILE N N 15 122 0.1 . . . . . . . 10 ILE N . 27502 1 56 . 1 1 11 11 ALA H H 1 8.16 0.01 . . . . . . . 11 ALA HN . 27502 1 57 . 1 1 11 11 ALA C C 13 178.1 0.05 . . . . . . . 11 ALA CO . 27502 1 58 . 1 1 11 11 ALA CA C 13 55.2 0.05 . . . . . . . 11 ALA CA . 27502 1 59 . 1 1 11 11 ALA CB C 13 17.6 0.05 . . . . . . . 11 ALA CB . 27502 1 60 . 1 1 11 11 ALA N N 15 121.3 0.1 . . . . . . . 11 ALA N . 27502 1 61 . 1 1 12 12 ILE H H 1 7.84 0.01 . . . . . . . 12 ILE HN . 27502 1 62 . 1 1 12 12 ILE HA H 1 4.22 0.01 . . . . . . . 12 ILE HA . 27502 1 63 . 1 1 12 12 ILE C C 13 176.7 0.05 . . . . . . . 12 ILE CO . 27502 1 64 . 1 1 12 12 ILE CA C 13 64.5 0.05 . . . . . . . 12 ILE CA . 27502 1 65 . 1 1 12 12 ILE CB C 13 36.7 0.05 . . . . . . . 12 ILE CB . 27502 1 66 . 1 1 12 12 ILE N N 15 115.4 0.1 . . . . . . . 12 ILE N . 27502 1 67 . 1 1 13 13 VAL H H 1 7.49 0.01 . . . . . . . 13 VAL HN . 27502 1 68 . 1 1 13 13 VAL HA H 1 3.52 0.01 . . . . . . . 13 VAL HA . 27502 1 69 . 1 1 13 13 VAL C C 13 176.8 0.05 . . . . . . . 13 VAL CO . 27502 1 70 . 1 1 13 13 VAL CA C 13 66.8 0.05 . . . . . . . 13 VAL CA . 27502 1 71 . 1 1 13 13 VAL CB C 13 30.3 0.05 . . . . . . . 13 VAL CB . 27502 1 72 . 1 1 13 13 VAL N N 15 118.8 0.1 . . . . . . . 13 VAL N . 27502 1 73 . 1 1 14 14 ILE H H 1 8.11 0.01 . . . . . . . 14 ILE HN . 27502 1 74 . 1 1 14 14 ILE HA H 1 3.37 0.01 . . . . . . . 14 ILE HA . 27502 1 75 . 1 1 14 14 ILE C C 13 177 0.05 . . . . . . . 14 ILE CO . 27502 1 76 . 1 1 14 14 ILE CA C 13 65.2 0.05 . . . . . . . 14 ILE CA . 27502 1 77 . 1 1 14 14 ILE CB C 13 36.2 0.05 . . . . . . . 14 ILE CB . 27502 1 78 . 1 1 14 14 ILE N N 15 118.5 0.1 . . . . . . . 14 ILE N . 27502 1 79 . 1 1 15 15 VAL H H 1 8.07 0.01 . . . . . . . 15 VAL HN . 27502 1 80 . 1 1 15 15 VAL C C 13 177 0.05 . . . . . . . 15 VAL CO . 27502 1 81 . 1 1 15 15 VAL CA C 13 66.8 0.05 . . . . . . . 15 VAL CA . 27502 1 82 . 1 1 15 15 VAL CB C 13 30.3 0.05 . . . . . . . 15 VAL CB . 27502 1 83 . 1 1 15 15 VAL N N 15 119.1 0.1 . . . . . . . 15 VAL N . 27502 1 84 . 1 1 16 16 ILE H H 1 8.18 0.01 . . . . . . . 16 ILE HN . 27502 1 85 . 1 1 16 16 ILE HA H 1 3.49 0.01 . . . . . . . 16 ILE HA . 27502 1 86 . 1 1 16 16 ILE C C 13 177.3 0.05 . . . . . . . 16 ILE CO . 27502 1 87 . 1 1 16 16 ILE CA C 13 65.1 0.05 . . . . . . . 16 ILE CA . 27502 1 88 . 1 1 16 16 ILE CB C 13 36.0 0.05 . . . . . . . 16 ILE CB . 27502 1 89 . 1 1 16 16 ILE N N 15 119.1 0.1 . . . . . . . 16 ILE N . 27502 1 90 . 1 1 17 17 PHE H H 1 8.51 0.01 . . . . . . . 17 PHE HN . 27502 1 91 . 1 1 17 17 PHE HA H 1 3.52 0.01 . . . . . . . 17 PHE HA . 27502 1 92 . 1 1 17 17 PHE C C 13 177.4 0.05 . . . . . . . 17 PHE CO . 27502 1 93 . 1 1 17 17 PHE CA C 13 61.0 0.05 . . . . . . . 17 PHE CA . 27502 1 94 . 1 1 17 17 PHE CB C 13 37.8 0.05 . . . . . . . 17 PHE CB . 27502 1 95 . 1 1 17 17 PHE N N 15 118.9 0.1 . . . . . . . 17 PHE N . 27502 1 96 . 1 1 18 18 ALA H H 1 8.75 0.01 . . . . . . . 18 ALA HN . 27502 1 97 . 1 1 18 18 ALA HA H 1 4.19 0.01 . . . . . . . 18 ALA HA . 27502 1 98 . 1 1 18 18 ALA C C 13 178.4 0.05 . . . . . . . 18 ALA CO . 27502 1 99 . 1 1 18 18 ALA CA C 13 55.0 0.05 . . . . . . . 18 ALA CA . 27502 1 100 . 1 1 18 18 ALA CB C 13 17.2 0.05 . . . . . . . 18 ALA CB . 27502 1 101 . 1 1 18 18 ALA N N 15 121.5 0.1 . . . . . . . 18 ALA N . 27502 1 102 . 1 1 19 19 LEU H H 1 8.39 0.01 . . . . . . . 19 LEU HN . 27502 1 103 . 1 1 19 19 LEU HA H 1 3.91 0.01 . . . . . . . 19 LEU HA . 27502 1 104 . 1 1 19 19 LEU C C 13 178.7 0.05 . . . . . . . 19 LEU CO . 27502 1 105 . 1 1 19 19 LEU CA C 13 57.7 0.05 . . . . . . . 19 LEU CA . 27502 1 106 . 1 1 19 19 LEU CB C 13 40.5 0.05 . . . . . . . 19 LEU CB . 27502 1 107 . 1 1 19 19 LEU N N 15 117.8 0.1 . . . . . . . 19 LEU N . 27502 1 108 . 1 1 20 20 PHE H H 1 8.31 0.01 . . . . . . . 20 PHE HN . 27502 1 109 . 1 1 20 20 PHE HA H 1 3.94 0.01 . . . . . . . 20 PHE HA . 27502 1 110 . 1 1 20 20 PHE C C 13 177.6 0.05 . . . . . . . 20 PHE CO . 27502 1 111 . 1 1 20 20 PHE CA C 13 61.0 0.05 . . . . . . . 20 PHE CA . 27502 1 112 . 1 1 20 20 PHE CB C 13 37.6 0.05 . . . . . . . 20 PHE CB . 27502 1 113 . 1 1 20 20 PHE N N 15 117.7 0.1 . . . . . . . 20 PHE N . 27502 1 114 . 1 1 21 21 GLY H H 1 8.74 0.01 . . . . . . . 21 GLY HN . 27502 1 115 . 1 1 21 21 GLY HA2 H 1 4.11 0.01 . . . . . . . 21 GLY HA . 27502 1 116 . 1 1 21 21 GLY HA3 H 1 4.11 0.01 . . . . . . . 21 GLY HA . 27502 1 117 . 1 1 21 21 GLY C C 13 174.7 0.05 . . . . . . . 21 GLY CO . 27502 1 118 . 1 1 21 21 GLY CA C 13 47.3 0.05 . . . . . . . 21 GLY CA . 27502 1 119 . 1 1 21 21 GLY N N 15 106.9 0.1 . . . . . . . 21 GLY N . 27502 1 120 . 1 1 22 22 LEU H H 1 8.50 0.01 . . . . . . . 22 LEU HN . 27502 1 121 . 1 1 22 22 LEU HA H 1 3.51 0.01 . . . . . . . 22 LEU HA . 27502 1 122 . 1 1 22 22 LEU C C 13 178.4 0.05 . . . . . . . 22 LEU CO . 27502 1 123 . 1 1 22 22 LEU CA C 13 57.8 0.05 . . . . . . . 22 LEU CA . 27502 1 124 . 1 1 22 22 LEU CB C 13 41.0 0.05 . . . . . . . 22 LEU CB . 27502 1 125 . 1 1 22 22 LEU N N 15 121.7 0.1 . . . . . . . 22 LEU N . 27502 1 126 . 1 1 23 23 MET H H 1 8.10 0.01 . . . . . . . 23 MET HN . 27502 1 127 . 1 1 23 23 MET HA H 1 4.11 0.01 . . . . . . . 23 MET HA . 27502 1 128 . 1 1 23 23 MET C C 13 177.5 0.05 . . . . . . . 23 MET CO . 27502 1 129 . 1 1 23 23 MET CA C 13 58.8 0.05 . . . . . . . 23 MET CA . 27502 1 130 . 1 1 23 23 MET CB C 13 32.0 0.05 . . . . . . . 23 MET CB . 27502 1 131 . 1 1 23 23 MET N N 15 117.6 0.1 . . . . . . . 23 MET N . 27502 1 132 . 1 1 24 24 PHE H H 1 8.33 0.01 . . . . . . . 24 PHE HN . 27502 1 133 . 1 1 24 24 PHE HA H 1 4.09 0.01 . . . . . . . 24 PHE HA . 27502 1 134 . 1 1 24 24 PHE C C 13 177.1 0.05 . . . . . . . 24 PHE CO . 27502 1 135 . 1 1 24 24 PHE CA C 13 56.4 0.05 . . . . . . . 24 PHE CA . 27502 1 136 . 1 1 24 24 PHE CB C 13 41.4 0.05 . . . . . . . 24 PHE CB . 27502 1 137 . 1 1 24 24 PHE N N 15 120.1 0.1 . . . . . . . 24 PHE N . 27502 1 138 . 1 1 25 25 TYR H H 1 7.71 0.01 . . . . . . . 25 TYR HN . 27502 1 139 . 1 1 25 25 TYR C C 13 174.8 0.05 . . . . . . . 25 TYR CO . 27502 1 140 . 1 1 25 25 TYR CA C 13 59.0 0.05 . . . . . . . 25 TYR CA . 27502 1 141 . 1 1 25 25 TYR CB C 13 38.6 0.05 . . . . . . . 25 TYR CB . 27502 1 142 . 1 1 25 25 TYR N N 15 115.1 0.1 . . . . . . . 25 TYR N . 27502 1 143 . 1 1 26 26 LEU H H 1 8.03 0.01 . . . . . . . 26 LEU HN . 27502 1 144 . 1 1 26 26 LEU C C 13 177 0.05 . . . . . . . 26 LEU CO . 27502 1 145 . 1 1 26 26 LEU CA C 13 55.6 0.05 . . . . . . . 26 LEU CA . 27502 1 146 . 1 1 26 26 LEU CB C 13 40.7 0.05 . . . . . . . 26 LEU CB . 27502 1 147 . 1 1 26 26 LEU N N 15 119.6 0.1 . . . . . . . 26 LEU N . 27502 1 148 . 1 1 27 27 TYR C C 13 175.5 0.05 . . . . . . . 27 TYR CO . 27502 1 149 . 1 1 27 27 TYR CA C 13 57.5 0.05 . . . . . . . 27 TYR CA . 27502 1 150 . 1 1 27 27 TYR CB C 13 38.0 0.05 . . . . . . . 27 TYR CB . 27502 1 151 . 1 1 28 28 HIS H H 1 8.09 0.01 . . . . . . . 28 HIS HN . 27502 1 152 . 1 1 28 28 HIS C C 13 175.9 0.05 . . . . . . . 28 HIS CO . 27502 1 153 . 1 1 28 28 HIS CA C 13 56.0 0.05 . . . . . . . 28 HIS CA . 27502 1 154 . 1 1 28 28 HIS CB C 13 32.2 0.05 . . . . . . . 28 HIS CB . 27502 1 155 . 1 1 28 28 HIS N N 15 122.6 0.1 . . . . . . . 28 HIS N . 27502 1 156 . 1 1 29 29 LEU H H 1 8.17 0.01 . . . . . . . 29 LEU HN . 27502 1 157 . 1 1 29 29 LEU HA H 1 4.26 0.01 . . . . . . . 29 LEU HA . 27502 1 158 . 1 1 29 29 LEU C C 13 176.4 0.05 . . . . . . . 29 LEU CO . 27502 1 159 . 1 1 29 29 LEU CA C 13 54.0 0.05 . . . . . . . 29 LEU CA . 27502 1 160 . 1 1 29 29 LEU CB C 13 40.8 0.05 . . . . . . . 29 LEU CB . 27502 1 161 . 1 1 29 29 LEU N N 15 121.3 0.1 . . . . . . . 29 LEU N . 27502 1 162 . 1 1 30 30 LEU H H 1 7.87 0.01 . . . . . . . 30 LEU HN . 27502 1 163 . 1 1 30 30 LEU CA C 13 55.7 0.05 . . . . . . . 30 LEU CA . 27502 1 164 . 1 1 30 30 LEU CB C 13 40.7 0.05 . . . . . . . 30 LEU CB . 27502 1 165 . 1 1 31 31 GLU H H 1 7.69 0.01 . . . . . . . 31 GLU HN . 27502 1 166 . 1 1 31 31 GLU C C 13 177 0.05 . . . . . . . 31 GLU CO . 27502 1 167 . 1 1 31 31 GLU CA C 13 57.9 0.05 . . . . . . . 31 GLU CA . 27502 1 168 . 1 1 31 31 GLU CB C 13 31.8 0.05 . . . . . . . 31 GLU CB . 27502 1 169 . 1 1 31 31 GLU N N 15 118.3 0.1 . . . . . . . 31 GLU N . 27502 1 170 . 1 1 32 32 ALA H H 1 7.66 0.01 . . . . . . . 32 ALA HN . 27502 1 171 . 1 1 32 32 ALA C C 13 176.8 0.05 . . . . . . . 32 ALA CO . 27502 1 172 . 1 1 32 32 ALA CA C 13 52.8 0.05 . . . . . . . 32 ALA CA . 27502 1 173 . 1 1 32 32 ALA CB C 13 18.7 0.05 . . . . . . . 32 ALA CB . 27502 1 174 . 1 1 32 32 ALA N N 15 121.3 0.1 . . . . . . . 32 ALA N . 27502 1 175 . 1 1 33 33 TYR H H 1 7.57 0.01 . . . . . . . 33 TYR HN . 27502 1 176 . 1 1 33 33 TYR HA H 1 4.02 0.01 . . . . . . . 33 TYR HA . 27502 1 177 . 1 1 33 33 TYR C C 13 174.7 0.05 . . . . . . . 33 TYR CO . 27502 1 178 . 1 1 33 33 TYR CA C 13 55.3 0.05 . . . . . . . 33 TYR CA . 27502 1 179 . 1 1 33 33 TYR CB C 13 42.2 0.05 . . . . . . . 33 TYR CB . 27502 1 180 . 1 1 33 33 TYR N N 15 116.8 0.1 . . . . . . . 33 TYR N . 27502 1 181 . 1 1 34 34 LEU H H 1 7.64 0.01 . . . . . . . 34 LEU HN . 27502 1 182 . 1 1 34 34 LEU C C 13 178.1 0.05 . . . . . . . 34 LEU CO . 27502 1 183 . 1 1 34 34 LEU CA C 13 57.2 0.05 . . . . . . . 34 LEU CA . 27502 1 184 . 1 1 34 34 LEU CB C 13 40.4 0.05 . . . . . . . 34 LEU CB . 27502 1 185 . 1 1 35 35 LEU H H 1 7.80 0.01 . . . . . . . 35 LEU HN . 27502 1 186 . 1 1 35 35 LEU C C 13 177.6 0.05 . . . . . . . 35 LEU CO . 27502 1 187 . 1 1 35 35 LEU CA C 13 57.6 0.05 . . . . . . . 35 LEU CA . 27502 1 188 . 1 1 35 35 LEU CB C 13 40.7 0.05 . . . . . . . 35 LEU CB . 27502 1 189 . 1 1 35 35 LEU N N 15 118.6 0.1 . . . . . . . 35 LEU N . 27502 1 190 . 1 1 36 36 ALA H H 1 7.94 0.01 . . . . . . . 36 ALA HN . 27502 1 191 . 1 1 36 36 ALA C C 13 178.3 0.05 . . . . . . . 36 ALA CO . 27502 1 192 . 1 1 36 36 ALA CA C 13 55.0 0.05 . . . . . . . 36 ALA CA . 27502 1 193 . 1 1 36 36 ALA CB C 13 17.4 0.05 . . . . . . . 36 ALA CB . 27502 1 194 . 1 1 36 36 ALA N N 15 119.4 0.1 . . . . . . . 36 ALA N . 27502 1 195 . 1 1 37 37 LEU H H 1 8.06 0.01 . . . . . . . 37 LEU HN . 27502 1 196 . 1 1 37 37 LEU HA H 1 3.94 0.01 . . . . . . . 37 LEU HA . 27502 1 197 . 1 1 37 37 LEU C C 13 178 0.05 . . . . . . . 37 LEU CO . 27502 1 198 . 1 1 37 37 LEU CA C 13 57.4 0.05 . . . . . . . 37 LEU CA . 27502 1 199 . 1 1 37 37 LEU CB C 13 40.5 0.05 . . . . . . . 37 LEU CB . 27502 1 200 . 1 1 37 37 LEU N N 15 116.8 0.1 . . . . . . . 37 LEU N . 27502 1 201 . 1 1 38 38 GLY H H 1 8.31 0.01 . . . . . . . 38 GLY HN . 27502 1 202 . 1 1 38 38 GLY HA2 H 1 3.76 0.01 . . . . . . . 38 GLY HA . 27502 1 203 . 1 1 38 38 GLY HA3 H 1 3.76 0.01 . . . . . . . 38 GLY HA . 27502 1 204 . 1 1 38 38 GLY C C 13 173.9 0.05 . . . . . . . 38 GLY CO . 27502 1 205 . 1 1 38 38 GLY CA C 13 47.2 0.05 . . . . . . . 38 GLY CA . 27502 1 206 . 1 1 38 38 GLY N N 15 105.8 0.1 . . . . . . . 38 GLY N . 27502 1 207 . 1 1 39 39 VAL H H 1 8.13 0.01 . . . . . . . 39 VAL HN . 27502 1 208 . 1 1 39 39 VAL HA H 1 3.87 0.01 . . . . . . . 39 VAL HA . 27502 1 209 . 1 1 39 39 VAL C C 13 176.9 0.05 . . . . . . . 39 VAL CO . 27502 1 210 . 1 1 39 39 VAL CA C 13 66.7 0.05 . . . . . . . 39 VAL CA . 27502 1 211 . 1 1 39 39 VAL CB C 13 30.6 0.05 . . . . . . . 39 VAL CB . 27502 1 212 . 1 1 39 39 VAL N N 15 120.5 0.1 . . . . . . . 39 VAL N . 27502 1 213 . 1 1 40 40 ILE H H 1 8.06 0.01 . . . . . . . 40 ILE HN . 27502 1 214 . 1 1 40 40 ILE C C 13 177.1 0.05 . . . . . . . 40 ILE CO . 27502 1 215 . 1 1 40 40 ILE CA C 13 64.8 0.05 . . . . . . . 40 ILE CA . 27502 1 216 . 1 1 40 40 ILE CB C 13 36.2 0.05 . . . . . . . 40 ILE CB . 27502 1 217 . 1 1 40 40 ILE N N 15 119.1 0.1 . . . . . . . 40 ILE N . 27502 1 218 . 1 1 41 41 LEU H H 1 8.38 0.01 . . . . . . . 41 LEU HN . 27502 1 219 . 1 1 41 41 LEU HA H 1 3.44 0.01 . . . . . . . 41 LEU HA . 27502 1 220 . 1 1 41 41 LEU C C 13 177.9 0.05 . . . . . . . 41 LEU CO . 27502 1 221 . 1 1 41 41 LEU CA C 13 57.9 0.05 . . . . . . . 41 LEU CA . 27502 1 222 . 1 1 41 41 LEU CB C 13 40.4 0.05 . . . . . . . 41 LEU CB . 27502 1 223 . 1 1 41 41 LEU N N 15 118.8 0.1 . . . . . . . 41 LEU N . 27502 1 224 . 1 1 42 42 LEU H H 1 8.33 0.01 . . . . . . . 42 LEU HN . 27502 1 225 . 1 1 42 42 LEU C C 13 177.2 0.05 . . . . . . . 42 LEU CO . 27502 1 226 . 1 1 42 42 LEU CA C 13 56.6 0.05 . . . . . . . 42 LEU CA . 27502 1 227 . 1 1 42 42 LEU CB C 13 41.4 0.05 . . . . . . . 42 LEU CB . 27502 1 228 . 1 1 42 42 LEU N N 15 119.1 0.1 . . . . . . . 42 LEU N . 27502 1 229 . 1 1 43 43 LEU HA H 1 3.94 0.01 . . . . . . . 43 LEU HA . 27502 1 230 . 1 1 43 43 LEU CA C 13 57.9 0.05 . . . . . . . 43 LEU CA . 27502 1 231 . 1 1 43 43 LEU CB C 13 40.6 0.05 . . . . . . . 43 LEU CB . 27502 1 232 . 1 1 44 44 LEU H H 1 8.36 0.01 . . . . . . . 44 LEU HN . 27502 1 233 . 1 1 44 44 LEU C C 13 178.4 0.05 . . . . . . . 44 LEU CO . 27502 1 234 . 1 1 44 44 LEU CA C 13 57.9 0.05 . . . . . . . 44 LEU CA . 27502 1 235 . 1 1 44 44 LEU CB C 13 40.5 0.05 . . . . . . . 44 LEU CB . 27502 1 236 . 1 1 44 44 LEU N N 15 119.1 0.1 . . . . . . . 44 LEU N . 27502 1 237 . 1 1 45 45 ILE H H 1 8.23 0.01 . . . . . . . 45 ILE HN . 27502 1 238 . 1 1 45 45 ILE C C 13 176.9 0.05 . . . . . . . 45 ILE CO . 27502 1 239 . 1 1 45 45 ILE CA C 13 64.7 0.05 . . . . . . . 45 ILE CA . 27502 1 240 . 1 1 45 45 ILE CB C 13 36.8 0.05 . . . . . . . 45 ILE CB . 27502 1 241 . 1 1 45 45 ILE N N 15 118.1 0.1 . . . . . . . 45 ILE N . 27502 1 242 . 1 1 46 46 PHE H H 1 8.37 0.01 . . . . . . . 46 PHE HN . 27502 1 243 . 1 1 46 46 PHE C C 13 177 0.05 . . . . . . . 46 PHE CO . 27502 1 244 . 1 1 46 46 PHE CA C 13 61.0 0.05 . . . . . . . 46 PHE CA . 27502 1 245 . 1 1 46 46 PHE CB C 13 38.7 0.05 . . . . . . . 46 PHE CB . 27502 1 246 . 1 1 46 46 PHE N N 15 118 0.1 . . . . . . . 46 PHE N . 27502 1 247 . 1 1 47 47 ILE H H 1 8.47 0.01 . . . . . . . 47 ILE HN . 27502 1 248 . 1 1 47 47 ILE HA H 1 3.94 0.01 . . . . . . . 47 ILE HA . 27502 1 249 . 1 1 47 47 ILE C C 13 177.1 0.05 . . . . . . . 47 ILE CO . 27502 1 250 . 1 1 47 47 ILE CA C 13 63.5 0.05 . . . . . . . 47 ILE CA . 27502 1 251 . 1 1 47 47 ILE CB C 13 37.2 0.05 . . . . . . . 47 ILE CB . 27502 1 252 . 1 1 47 47 ILE N N 15 117.3 0.1 . . . . . . . 47 ILE N . 27502 1 253 . 1 1 48 48 GLY H H 1 8.47 0.01 . . . . . . . 48 GLY HN . 27502 1 254 . 1 1 48 48 GLY HA2 H 1 3.90 0.01 . . . . . . . 48 GLY HA . 27502 1 255 . 1 1 48 48 GLY HA3 H 1 3.90 0.01 . . . . . . . 48 GLY HA . 27502 1 256 . 1 1 48 48 GLY C C 13 174.4 0.05 . . . . . . . 48 GLY CO . 27502 1 257 . 1 1 48 48 GLY CA C 13 46.4 0.05 . . . . . . . 48 GLY CA . 27502 1 258 . 1 1 48 48 GLY N N 15 108.5 0.1 . . . . . . . 48 GLY N . 27502 1 259 . 1 1 49 49 ILE H H 1 8.24 0.01 . . . . . . . 49 ILE HN . 27502 1 260 . 1 1 49 49 ILE HA H 1 4.23 0.01 . . . . . . . 49 ILE HA . 27502 1 261 . 1 1 49 49 ILE C C 13 177.2 0.05 . . . . . . . 49 ILE CO . 27502 1 262 . 1 1 49 49 ILE CA C 13 63.6 0.05 . . . . . . . 49 ILE CA . 27502 1 263 . 1 1 49 49 ILE CB C 13 36.9 0.05 . . . . . . . 49 ILE CB . 27502 1 264 . 1 1 49 49 ILE N N 15 119.9 0.1 . . . . . . . 49 ILE N . 27502 1 265 . 1 1 50 50 LYS H H 1 7.98 0.01 . . . . . . . 50 LYS HN . 27502 1 266 . 1 1 50 50 LYS C C 13 177.9 0.05 . . . . . . . 50 LYS CO . 27502 1 267 . 1 1 50 50 LYS CA C 13 57.9 0.05 . . . . . . . 50 LYS CA . 27502 1 268 . 1 1 50 50 LYS CB C 13 31.0 0.05 . . . . . . . 50 LYS CB . 27502 1 269 . 1 1 50 50 LYS N N 15 120.8 0.1 . . . . . . . 50 LYS N . 27502 1 270 . 1 1 51 51 TYR H H 1 8.11 0.01 . . . . . . . 51 TYR HN . 27502 1 271 . 1 1 51 51 TYR C C 13 176.3 0.05 . . . . . . . 51 TYR CO . 27502 1 272 . 1 1 51 51 TYR CA C 13 59.4 0.05 . . . . . . . 51 TYR CA . 27502 1 273 . 1 1 51 51 TYR CB C 13 38.1 0.05 . . . . . . . 51 TYR CB . 27502 1 274 . 1 1 51 51 TYR N N 15 117.9 0.1 . . . . . . . 51 TYR N . 27502 1 275 . 1 1 52 52 LEU H H 1 7.82 0.01 . . . . . . . 52 LEU HN . 27502 1 276 . 1 1 52 52 LEU HA H 1 3.82 0.01 . . . . . . . 52 LEU HA . 27502 1 277 . 1 1 52 52 LEU C C 13 177.3 0.05 . . . . . . . 52 LEU CO . 27502 1 278 . 1 1 52 52 LEU CA C 13 55.9 0.05 . . . . . . . 52 LEU CA . 27502 1 279 . 1 1 52 52 LEU CB C 13 40.7 0.05 . . . . . . . 52 LEU CB . 27502 1 280 . 1 1 52 52 LEU N N 15 118.9 0.1 . . . . . . . 52 LEU N . 27502 1 281 . 1 1 53 53 SER H H 1 7.86 0.01 . . . . . . . 53 SER HN . 27502 1 282 . 1 1 53 53 SER HA H 1 3.94 0.01 . . . . . . . 53 SER HA . 27502 1 283 . 1 1 53 53 SER C C 13 177.2 0.05 . . . . . . . 53 SER CO . 27502 1 284 . 1 1 53 53 SER CA C 13 59.9 0.05 . . . . . . . 53 SER CA . 27502 1 285 . 1 1 53 53 SER CB C 13 62.5 0.05 . . . . . . . 53 SER CB . 27502 1 286 . 1 1 53 53 SER N N 15 113.8 0.1 . . . . . . . 53 SER N . 27502 1 287 . 1 1 54 54 PHE H H 1 7.81 0.01 . . . . . . . 54 PHE HN . 27502 1 288 . 1 1 54 54 PHE HA H 1 3.82 0.01 . . . . . . . 54 PHE HA . 27502 1 289 . 1 1 54 54 PHE C C 13 175.9 0.05 . . . . . . . 54 PHE CO . 27502 1 290 . 1 1 54 54 PHE CA C 13 58.5 0.05 . . . . . . . 54 PHE CA . 27502 1 291 . 1 1 54 54 PHE CB C 13 38.6 0.05 . . . . . . . 54 PHE CB . 27502 1 292 . 1 1 54 54 PHE N N 15 120.6 0.1 . . . . . . . 54 PHE N . 27502 1 293 . 1 1 55 55 VAL H H 1 7.74 0.01 . . . . . . . 55 VAL HN . 27502 1 294 . 1 1 55 55 VAL HA H 1 4.17 0.01 . . . . . . . 55 VAL HA . 27502 1 295 . 1 1 55 55 VAL C C 13 176.1 0.05 . . . . . . . 55 VAL CO . 27502 1 296 . 1 1 55 55 VAL CA C 13 63.2 0.05 . . . . . . . 55 VAL CA . 27502 1 297 . 1 1 55 55 VAL CB C 13 31.3 0.05 . . . . . . . 55 VAL CB . 27502 1 298 . 1 1 55 55 VAL N N 15 118.9 0.1 . . . . . . . 55 VAL N . 27502 1 299 . 1 1 56 56 LYS H H 1 8.00 0.01 . . . . . . . 56 LYS HN . 27502 1 300 . 1 1 56 56 LYS HA H 1 4.18 0.01 . . . . . . . 56 LYS HA . 27502 1 301 . 1 1 56 56 LYS C C 13 177 0.05 . . . . . . . 56 LYS CO . 27502 1 302 . 1 1 56 56 LYS CA C 13 57.3 0.05 . . . . . . . 56 LYS CA . 27502 1 303 . 1 1 56 56 LYS CB C 13 31.8 0.05 . . . . . . . 56 LYS CB . 27502 1 304 . 1 1 56 56 LYS N N 15 122 0.1 . . . . . . . 56 LYS N . 27502 1 305 . 1 1 57 57 THR H H 1 7.78 0.01 . . . . . . . 57 THR HN . 27502 1 306 . 1 1 57 57 THR HA H 1 4.20 0.01 . . . . . . . 57 THR HA . 27502 1 307 . 1 1 57 57 THR C C 13 174.9 0.05 . . . . . . . 57 THR CO . 27502 1 308 . 1 1 57 57 THR CA C 13 62.7 0.05 . . . . . . . 57 THR CA . 27502 1 309 . 1 1 57 57 THR CB C 13 68.9 0.05 . . . . . . . 57 THR CB . 27502 1 310 . 1 1 57 57 THR N N 15 113.5 0.1 . . . . . . . 57 THR N . 27502 1 311 . 1 1 58 58 ILE H H 1 7.78 0.01 . . . . . . . 58 ILE HN . 27502 1 312 . 1 1 58 58 ILE HA H 1 3.81 0.01 . . . . . . . 58 ILE HA . 27502 1 313 . 1 1 58 58 ILE C C 13 175.9 0.05 . . . . . . . 58 ILE CO . 27502 1 314 . 1 1 58 58 ILE CA C 13 61.5 0.05 . . . . . . . 58 ILE CA . 27502 1 315 . 1 1 58 58 ILE CB C 13 37.6 0.05 . . . . . . . 58 ILE CB . 27502 1 316 . 1 1 58 58 ILE N N 15 120.6 0.1 . . . . . . . 58 ILE N . 27502 1 317 . 1 1 59 59 SER H H 1 8.05 0.01 . . . . . . . 59 SER HN . 27502 1 318 . 1 1 59 59 SER HA H 1 3.79 0.01 . . . . . . . 59 SER HA . 27502 1 319 . 1 1 59 59 SER C C 13 174.8 0.05 . . . . . . . 59 SER CO . 27502 1 320 . 1 1 59 59 SER CA C 13 58.5 0.05 . . . . . . . 59 SER CA . 27502 1 321 . 1 1 59 59 SER CB C 13 63.2 0.05 . . . . . . . 59 SER CB . 27502 1 322 . 1 1 59 59 SER N N 15 117.3 0.1 . . . . . . . 59 SER N . 27502 1 323 . 1 1 60 60 GLN H H 1 8.13 0.01 . . . . . . . 60 GLN HN . 27502 1 324 . 1 1 60 60 GLN C C 13 176.8 0.05 . . . . . . . 60 GLN CO . 27502 1 325 . 1 1 60 60 GLN CA C 13 57.1 0.05 . . . . . . . 60 GLN CA . 27502 1 326 . 1 1 60 60 GLN CB C 13 28.3 0.05 . . . . . . . 60 GLN CB . 27502 1 327 . 1 1 60 60 GLN N N 15 121.6 0.1 . . . . . . . 60 GLN N . 27502 1 328 . 1 1 61 61 GLN CA C 13 57.3 0.05 . . . . . . . 61 GLN CA . 27502 1 329 . 1 1 61 61 GLN CB C 13 27.7 0.05 . . . . . . . 61 GLN CB . 27502 1 330 . 1 1 62 62 GLN H H 1 8.21 0.01 . . . . . . . 62 GLN HN . 27502 1 331 . 1 1 62 62 GLN HA H 1 4.09 0.01 . . . . . . . 62 GLN HA . 27502 1 332 . 1 1 62 62 GLN C C 13 177 0.05 . . . . . . . 62 GLN CO . 27502 1 333 . 1 1 62 62 GLN CA C 13 57.3 0.05 . . . . . . . 62 GLN CA . 27502 1 334 . 1 1 62 62 GLN CB C 13 27.9 0.05 . . . . . . . 62 GLN CB . 27502 1 335 . 1 1 62 62 GLN N N 15 119.5 0.1 . . . . . . . 62 GLN N . 27502 1 336 . 1 1 63 63 GLN H H 1 8.00 0.01 . . . . . . . 63 GLN HN . 27502 1 337 . 1 1 63 63 GLN HA H 1 4.25 0.01 . . . . . . . 63 GLN HA . 27502 1 338 . 1 1 63 63 GLN C C 13 177.6 0.05 . . . . . . . 63 GLN CO . 27502 1 339 . 1 1 63 63 GLN CA C 13 57.4 0.05 . . . . . . . 63 GLN CA . 27502 1 340 . 1 1 63 63 GLN CB C 13 28.0 0.05 . . . . . . . 63 GLN CB . 27502 1 341 . 1 1 63 63 GLN N N 15 118.9 0.1 . . . . . . . 63 GLN N . 27502 1 342 . 1 1 64 64 ILE H H 1 7.95 0.01 . . . . . . . 64 ILE HN . 27502 1 343 . 1 1 64 64 ILE C C 13 176.9 0.05 . . . . . . . 64 ILE CO . 27502 1 344 . 1 1 64 64 ILE CA C 13 63.1 0.05 . . . . . . . 64 ILE CA . 27502 1 345 . 1 1 64 64 ILE CB C 13 36.7 0.05 . . . . . . . 64 ILE CB . 27502 1 346 . 1 1 64 64 ILE N N 15 120.1 0.1 . . . . . . . 64 ILE N . 27502 1 347 . 1 1 65 65 GLU H H 1 8.26 0.01 . . . . . . . 65 GLU HN . 27502 1 348 . 1 1 65 65 GLU HA H 1 4.09 0.01 . . . . . . . 65 GLU HA . 27502 1 349 . 1 1 65 65 GLU C C 13 177.8 0.05 . . . . . . . 65 GLU CO . 27502 1 350 . 1 1 65 65 GLU CA C 13 58.6 0.05 . . . . . . . 65 GLU CA . 27502 1 351 . 1 1 65 65 GLU CB C 13 28.5 0.05 . . . . . . . 65 GLU CB . 27502 1 352 . 1 1 65 65 GLU N N 15 121.8 0.1 . . . . . . . 65 GLU N . 27502 1 353 . 1 1 66 66 ASN H H 1 8.14 0.01 . . . . . . . 66 ASN HN . 27502 1 354 . 1 1 66 66 ASN HA H 1 4.15 0.01 . . . . . . . 66 ASN HA . 27502 1 355 . 1 1 66 66 ASN C C 13 177.3 0.05 . . . . . . . 66 ASN CO . 27502 1 356 . 1 1 66 66 ASN CA C 13 54.9 0.05 . . . . . . . 66 ASN CA . 27502 1 357 . 1 1 66 66 ASN CB C 13 37.8 0.05 . . . . . . . 66 ASN CB . 27502 1 358 . 1 1 66 66 ASN N N 15 117.6 0.1 . . . . . . . 66 ASN N . 27502 1 359 . 1 1 67 67 LEU H H 1 7.96 0.01 . . . . . . . 67 LEU HN . 27502 1 360 . 1 1 67 67 LEU HA H 1 3.80 0.01 . . . . . . . 67 LEU HA . 27502 1 361 . 1 1 67 67 LEU C C 13 177.6 0.05 . . . . . . . 67 LEU CO . 27502 1 362 . 1 1 67 67 LEU CA C 13 57.4 0.05 . . . . . . . 67 LEU CA . 27502 1 363 . 1 1 67 67 LEU CB C 13 40.8 0.05 . . . . . . . 67 LEU CB . 27502 1 364 . 1 1 67 67 LEU N N 15 122.3 0.1 . . . . . . . 67 LEU N . 27502 1 365 . 1 1 68 68 GLU H H 1 8.44 0.01 . . . . . . . 68 GLU HN . 27502 1 366 . 1 1 68 68 GLU HA H 1 4.05 0.01 . . . . . . . 68 GLU HA . 27502 1 367 . 1 1 68 68 GLU C C 13 177.5 0.05 . . . . . . . 68 GLU CO . 27502 1 368 . 1 1 68 68 GLU CA C 13 59.2 0.05 . . . . . . . 68 GLU CA . 27502 1 369 . 1 1 68 68 GLU CB C 13 28.2 0.05 . . . . . . . 68 GLU CB . 27502 1 370 . 1 1 68 68 GLU N N 15 118.4 0.1 . . . . . . . 68 GLU N . 27502 1 371 . 1 1 69 69 ASN H H 1 8.14 0.01 . . . . . . . 69 ASN HN . 27502 1 372 . 1 1 69 69 ASN HA H 1 4.05 0.01 . . . . . . . 69 ASN HA . 27502 1 373 . 1 1 69 69 ASN C C 13 176.9 0.05 . . . . . . . 69 ASN CO . 27502 1 374 . 1 1 69 69 ASN CA C 13 55.2 0.05 . . . . . . . 69 ASN CA . 27502 1 375 . 1 1 69 69 ASN CB C 13 37.9 0.05 . . . . . . . 69 ASN CB . 27502 1 376 . 1 1 69 69 ASN N N 15 116.4 0.1 . . . . . . . 69 ASN N . 27502 1 377 . 1 1 70 70 ALA H H 1 7.81 0.01 . . . . . . . 70 ALA HN . 27502 1 378 . 1 1 70 70 ALA HA H 1 4.07 0.01 . . . . . . . 70 ALA HA . 27502 1 379 . 1 1 70 70 ALA C C 13 179 0.05 . . . . . . . 70 ALA CO . 27502 1 380 . 1 1 70 70 ALA CA C 13 54.0 0.05 . . . . . . . 70 ALA CA . 27502 1 381 . 1 1 70 70 ALA CB C 13 17.7 0.05 . . . . . . . 70 ALA CB . 27502 1 382 . 1 1 70 70 ALA N N 15 122.1 0.1 . . . . . . . 70 ALA N . 27502 1 383 . 1 1 71 71 LEU H H 1 7.85 0.01 . . . . . . . 71 LEU HN . 27502 1 384 . 1 1 71 71 LEU HA H 1 3.73 0.01 . . . . . . . 71 LEU HA . 27502 1 385 . 1 1 71 71 LEU C C 13 177.5 0.05 . . . . . . . 71 LEU CO . 27502 1 386 . 1 1 71 71 LEU CA C 13 56.5 0.05 . . . . . . . 71 LEU CA . 27502 1 387 . 1 1 71 71 LEU CB C 13 41.0 0.05 . . . . . . . 71 LEU CB . 27502 1 388 . 1 1 71 71 LEU N N 15 116.8 0.1 . . . . . . . 71 LEU N . 27502 1 389 . 1 1 72 72 TYR H H 1 7.86 0.01 . . . . . . . 72 TYR HN . 27502 1 390 . 1 1 72 72 TYR HA H 1 3.72 0.01 . . . . . . . 72 TYR HA . 27502 1 391 . 1 1 72 72 TYR C C 13 176.2 0.05 . . . . . . . 72 TYR CO . 27502 1 392 . 1 1 72 72 TYR CA C 13 59.2 0.05 . . . . . . . 72 TYR CA . 27502 1 393 . 1 1 72 72 TYR CB C 13 37.7 0.05 . . . . . . . 72 TYR CB . 27502 1 394 . 1 1 72 72 TYR N N 15 117.2 0.1 . . . . . . . 72 TYR N . 27502 1 395 . 1 1 73 73 GLN H H 1 7.75 0.01 . . . . . . . 73 GLN HN . 27502 1 396 . 1 1 73 73 GLN HA H 1 4.11 0.01 . . . . . . . 73 GLN HA . 27502 1 397 . 1 1 73 73 GLN C C 13 176.4 0.05 . . . . . . . 73 GLN CO . 27502 1 398 . 1 1 73 73 GLN CA C 13 56.2 0.05 . . . . . . . 73 GLN CA . 27502 1 399 . 1 1 73 73 GLN CB C 13 28.0 0.05 . . . . . . . 73 GLN CB . 27502 1 400 . 1 1 73 73 GLN N N 15 117 0.1 . . . . . . . 73 GLN N . 27502 1 401 . 1 1 74 74 LEU H H 1 7.72 0.01 . . . . . . . 74 LEU HN . 27502 1 402 . 1 1 74 74 LEU HA H 1 4.05 0.01 . . . . . . . 74 LEU HA . 27502 1 403 . 1 1 74 74 LEU C C 13 176.7 0.05 . . . . . . . 74 LEU CO . 27502 1 404 . 1 1 74 74 LEU CA C 13 55.7 0.05 . . . . . . . 74 LEU CA . 27502 1 405 . 1 1 74 74 LEU CB C 13 41.1 0.05 . . . . . . . 74 LEU CB . 27502 1 406 . 1 1 74 74 LEU N N 15 121.1 0.1 . . . . . . . 74 LEU N . 27502 1 407 . 1 1 75 75 LYS H H 1 7.87 0.01 . . . . . . . 75 LYS HN . 27502 1 408 . 1 1 75 75 LYS HA H 1 4.06 0.01 . . . . . . . 75 LYS HA . 27502 1 409 . 1 1 75 75 LYS C C 13 176 0.05 . . . . . . . 75 LYS CO . 27502 1 410 . 1 1 75 75 LYS CA C 13 56.3 0.05 . . . . . . . 75 LYS CA . 27502 1 411 . 1 1 75 75 LYS CB C 13 32.1 0.05 . . . . . . . 75 LYS CB . 27502 1 412 . 1 1 75 75 LYS N N 15 119.3 0.1 . . . . . . . 75 LYS N . 27502 1 413 . 1 1 76 76 ASN H H 1 8.10 0.01 . . . . . . . 76 ASN HN . 27502 1 414 . 1 1 76 76 ASN HA H 1 4.16 0.01 . . . . . . . 76 ASN HA . 27502 1 415 . 1 1 76 76 ASN C C 13 175.2 0.05 . . . . . . . 76 ASN CO . 27502 1 416 . 1 1 76 76 ASN CA C 13 53.5 0.05 . . . . . . . 76 ASN CA . 27502 1 417 . 1 1 76 76 ASN CB C 13 38.4 0.05 . . . . . . . 76 ASN CB . 27502 1 418 . 1 1 76 76 ASN N N 15 119 0.1 . . . . . . . 76 ASN N . 27502 1 419 . 1 1 77 77 GLU H H 1 8.23 0.01 . . . . . . . 77 GLU HN . 27502 1 420 . 1 1 77 77 GLU HA H 1 4.16 0.01 . . . . . . . 77 GLU HA . 27502 1 421 . 1 1 77 77 GLU C C 13 175.9 0.05 . . . . . . . 77 GLU CO . 27502 1 422 . 1 1 77 77 GLU CA C 13 56.4 0.05 . . . . . . . 77 GLU CA . 27502 1 423 . 1 1 77 77 GLU CB C 13 29.2 0.05 . . . . . . . 77 GLU CB . 27502 1 424 . 1 1 77 77 GLU N N 15 120.6 0.1 . . . . . . . 77 GLU N . 27502 1 425 . 1 1 78 78 GLN H H 1 8.15 0.01 . . . . . . . 78 GLN HN . 27502 1 426 . 1 1 78 78 GLN HA H 1 4.16 0.01 . . . . . . . 78 GLN HA . 27502 1 427 . 1 1 78 78 GLN C C 13 175.4 0.05 . . . . . . . 78 GLN CO . 27502 1 428 . 1 1 78 78 GLN CA C 13 55.5 0.05 . . . . . . . 78 GLN CA . 27502 1 429 . 1 1 78 78 GLN CB C 13 28.4 0.05 . . . . . . . 78 GLN CB . 27502 1 430 . 1 1 78 78 GLN N N 15 120.2 0.1 . . . . . . . 78 GLN N . 27502 1 431 . 1 1 79 79 ILE H H 1 7.86 0.01 . . . . . . . 79 ILE HN . 27502 1 432 . 1 1 79 79 ILE HA H 1 4.15 0.01 . . . . . . . 79 ILE HA . 27502 1 433 . 1 1 79 79 ILE C C 13 175 0.05 . . . . . . . 79 ILE CO . 27502 1 434 . 1 1 79 79 ILE CA C 13 60.7 0.05 . . . . . . . 79 ILE CA . 27502 1 435 . 1 1 79 79 ILE CB C 13 37.8 0.05 . . . . . . . 79 ILE CB . 27502 1 436 . 1 1 79 79 ILE N N 15 120.7 0.1 . . . . . . . 79 ILE N . 27502 1 437 . 1 1 80 80 GLU H H 1 8.02 0.01 . . . . . . . 80 GLU HN . 27502 1 438 . 1 1 80 80 GLU HA H 1 4.20 0.01 . . . . . . . 80 GLU HA . 27502 1 439 . 1 1 80 80 GLU C C 13 175.3 0.05 . . . . . . . 80 GLU CO . 27502 1 440 . 1 1 80 80 GLU CA C 13 55.5 0.05 . . . . . . . 80 GLU CA . 27502 1 441 . 1 1 80 80 GLU CB C 13 29.8 0.05 . . . . . . . 80 GLU CB . 27502 1 442 . 1 1 80 80 GLU N N 15 123.4 0.1 . . . . . . . 80 GLU N . 27502 1 443 . 1 1 81 81 TYR H H 1 8.11 0.01 . . . . . . . 81 TYR HN . 27502 1 444 . 1 1 81 81 TYR HA H 1 4.21 0.01 . . . . . . . 81 TYR HA . 27502 1 445 . 1 1 81 81 TYR C C 13 175 0.05 . . . . . . . 81 TYR CO . 27502 1 446 . 1 1 81 81 TYR CA C 13 57.3 0.05 . . . . . . . 81 TYR CA . 27502 1 447 . 1 1 81 81 TYR CB C 13 38.1 0.05 . . . . . . . 81 TYR CB . 27502 1 448 . 1 1 81 81 TYR N N 15 122.1 0.1 . . . . . . . 81 TYR N . 27502 1 449 . 1 1 82 82 LYS H H 1 8.06 0.01 . . . . . . . 82 LYS HN . 27502 1 450 . 1 1 82 82 LYS HA H 1 4.06 0.01 . . . . . . . 82 LYS HA . 27502 1 451 . 1 1 82 82 LYS C C 13 174.8 0.05 . . . . . . . 82 LYS CO . 27502 1 452 . 1 1 82 82 LYS CA C 13 55.6 0.05 . . . . . . . 82 LYS CA . 27502 1 453 . 1 1 82 82 LYS CB C 13 32.4 0.05 . . . . . . . 82 LYS CB . 27502 1 454 . 1 1 82 82 LYS N N 15 123.4 0.1 . . . . . . . 82 LYS N . 27502 1 455 . 1 1 83 83 ASN H H 1 7.89 0.01 . . . . . . . 83 ASN HN . 27502 1 456 . 1 1 83 83 ASN HA H 1 4.06 0.01 . . . . . . . 83 ASN HA . 27502 1 457 . 1 1 83 83 ASN C C 13 178.9 0.05 . . . . . . . 83 ASN CO . 27502 1 458 . 1 1 83 83 ASN CA C 13 54.5 0.05 . . . . . . . 83 ASN CA . 27502 1 459 . 1 1 83 83 ASN CB C 13 40.5 0.05 . . . . . . . 83 ASN CB . 27502 1 460 . 1 1 83 83 ASN N N 15 125.7 0.1 . . . . . . . 83 ASN N . 27502 1 461 . 1 1 84 84 GLY H H 1 8.25 0.01 . . . . . . . 84 GLY HN . 27502 1 462 . 1 1 84 84 GLY HA2 H 1 4.38 0.01 . . . . . . . 84 GLY HA . 27502 1 463 . 1 1 84 84 GLY HA3 H 1 4.38 0.01 . . . . . . . 84 GLY HA . 27502 1 464 . 1 1 84 84 GLY C C 13 174.9 0.05 . . . . . . . 84 GLY CO . 27502 1 465 . 1 1 84 84 GLY CA C 13 45.2 0.05 . . . . . . . 84 GLY CA . 27502 1 466 . 1 1 84 84 GLY N N 15 114.3 0.1 . . . . . . . 84 GLY N . 27502 1 467 . 1 1 85 85 GLY H H 1 8.35 0.01 . . . . . . . 85 GLY HN . 27502 1 468 . 1 1 85 85 GLY HA2 H 1 4.25 0.01 . . . . . . . 85 GLY HA . 27502 1 469 . 1 1 85 85 GLY HA3 H 1 4.25 0.01 . . . . . . . 85 GLY HA . 27502 1 470 . 1 1 85 85 GLY C C 13 174.6 0.05 . . . . . . . 85 GLY CO . 27502 1 471 . 1 1 85 85 GLY CA C 13 45.0 0.05 . . . . . . . 85 GLY CA . 27502 1 472 . 1 1 85 85 GLY N N 15 109.1 0.1 . . . . . . . 85 GLY N . 27502 1 473 . 1 1 86 86 GLY H H 1 8.21 0.01 . . . . . . . 86 GLY HN . 27502 1 474 . 1 1 86 86 GLY HA2 H 1 4.26 0.01 . . . . . . . 86 GLY HA . 27502 1 475 . 1 1 86 86 GLY HA3 H 1 4.26 0.01 . . . . . . . 86 GLY HA . 27502 1 476 . 1 1 86 86 GLY C C 13 174.2 0.05 . . . . . . . 86 GLY CO . 27502 1 477 . 1 1 86 86 GLY CA C 13 45.0 0.05 . . . . . . . 86 GLY CA . 27502 1 478 . 1 1 86 86 GLY N N 15 108.9 0.1 . . . . . . . 86 GLY N . 27502 1 479 . 1 1 87 87 CYS H H 1 8.34 0.01 . . . . . . . 87 CYS HN . 27502 1 480 . 1 1 87 87 CYS C C 13 175 0.05 . . . . . . . 87 CYS CO . 27502 1 481 . 1 1 87 87 CYS CA C 13 55.3 0.05 . . . . . . . 87 CYS CA . 27502 1 482 . 1 1 87 87 CYS CB C 13 40.7 0.05 . . . . . . . 87 CYS CB . 27502 1 483 . 1 1 87 87 CYS N N 15 118.8 0.1 . . . . . . . 87 CYS N . 27502 1 484 . 1 1 88 88 GLY H H 1 8.44 0.01 . . . . . . . 88 GLY HN . 27502 1 485 . 1 1 88 88 GLY C C 13 174.3 0.05 . . . . . . . 88 GLY CO . 27502 1 486 . 1 1 88 88 GLY CA C 13 45.1 0.05 . . . . . . . 88 GLY CA . 27502 1 487 . 1 1 88 88 GLY N N 15 110.8 0.1 . . . . . . . 88 GLY N . 27502 1 488 . 1 1 89 89 GLY H H 1 8.08 0.01 . . . . . . . 89 GLY HN . 27502 1 489 . 1 1 89 89 GLY C C 13 173.7 0.05 . . . . . . . 89 GLY CO . 27502 1 490 . 1 1 89 89 GLY CA C 13 44.9 0.05 . . . . . . . 89 GLY CA . 27502 1 491 . 1 1 89 89 GLY N N 15 108.6 0.1 . . . . . . . 89 GLY N . 27502 1 stop_ save_