data_16676 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16676 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Oryctin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-01-14 _Entry.Accession_date 2010-01-14 _Entry.Last_release_date 2011-05-19 _Entry.Original_release_date 2011-05-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Shoichiro Horita . . . 16676 2 Jun Ishibashi . . . 16676 3 Koji Nagata . . . 16676 4 Takuya Miyakawa . . . 16676 5 Minoru Yamakawa . . . 16676 6 Masaru Tanokura . . . 16676 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'NPPSFA, National Project on Protein Structural and Functional Analyses' 'not applicable' . 16676 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Kazal-type . 16676 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16676 H_exch_protection_factors 1 16676 H_exch_rates 1 16676 order_parameters 1 16676 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 238 16676 '15N chemical shifts' 64 16676 '1H chemical shifts' 381 16676 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-05-19 2010-01-14 original author . 16676 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16676 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20630859 _Citation.Full_citation . _Citation.Title 'Isolation, cDNA cloning, and structure-based functional characterization of oryctin, a hemolymph protein from the coconut rhinoceros beetle, Oryctes rhinoceros, as a novel serine protease inhibitor.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 285 _Citation.Journal_issue 39 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 30150 _Citation.Page_last 30158 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Shoichiro Horita . . . 16676 1 2 Jun Ishibashi . . . 16676 1 3 Koji Nagata . . . 16676 1 4 Takuya Miyakawa . . . 16676 1 5 Minoru Yamakawa . . . 16676 1 6 Masaru Tanokura . . . 16676 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Kazal-type 16676 1 NMR 16676 1 'oryctes rhinoceros' 16676 1 oryctin 16676 1 'serine protease inhibitor' 16676 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16676 _Assembly.ID 1 _Assembly.Name Oryctin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Oryctin 1 $entity A . yes native no no . . . 16676 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16676 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Oryctin _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 ; VPVGSDCEPKLCTMDLVPHC FLNPEKGIVVVHGGCALSKY KCQNPNHEKLGYTHECEEAI KNAPRP ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7257.441 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2KSW . "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Oryctin" . . . . . 100.00 66 100.00 100.00 6.44e-40 . . . . 16676 1 no DBJ BAA36402 . "oryctin [Oryctes rhinoceros]" . . . . . 100.00 85 100.00 100.00 7.72e-41 . . . . 16676 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'serine protease inhibitor' 16676 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 . VAL . 16676 1 2 . PRO . 16676 1 3 . VAL . 16676 1 4 . GLY . 16676 1 5 . SER . 16676 1 6 . ASP . 16676 1 7 . CYS . 16676 1 8 . GLU . 16676 1 9 . PRO . 16676 1 10 . LYS . 16676 1 11 . LEU . 16676 1 12 . CYS . 16676 1 13 . THR . 16676 1 14 . MET . 16676 1 15 . ASP . 16676 1 16 . LEU . 16676 1 17 . VAL . 16676 1 18 . PRO . 16676 1 19 . HIS . 16676 1 20 . CYS . 16676 1 21 . PHE . 16676 1 22 . LEU . 16676 1 23 . ASN . 16676 1 24 . PRO . 16676 1 25 . GLU . 16676 1 26 . LYS . 16676 1 27 . GLY . 16676 1 28 . ILE . 16676 1 29 . VAL . 16676 1 30 . VAL . 16676 1 31 . VAL . 16676 1 32 . HIS . 16676 1 33 . GLY . 16676 1 34 . GLY . 16676 1 35 . CYS . 16676 1 36 . ALA . 16676 1 37 . LEU . 16676 1 38 . SER . 16676 1 39 . LYS . 16676 1 40 . TYR . 16676 1 41 . LYS . 16676 1 42 . CYS . 16676 1 43 . GLN . 16676 1 44 . ASN . 16676 1 45 . PRO . 16676 1 46 . ASN . 16676 1 47 . HIS . 16676 1 48 . GLU . 16676 1 49 . LYS . 16676 1 50 . LEU . 16676 1 51 . GLY . 16676 1 52 . TYR . 16676 1 53 . THR . 16676 1 54 . HIS . 16676 1 55 . GLU . 16676 1 56 . CYS . 16676 1 57 . GLU . 16676 1 58 . GLU . 16676 1 59 . ALA . 16676 1 60 . ILE . 16676 1 61 . LYS . 16676 1 62 . ASN . 16676 1 63 . ALA . 16676 1 64 . PRO . 16676 1 65 . ARG . 16676 1 66 . PRO . 16676 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 . VAL 1 1 16676 1 . PRO 2 2 16676 1 . VAL 3 3 16676 1 . GLY 4 4 16676 1 . SER 5 5 16676 1 . ASP 6 6 16676 1 . CYS 7 7 16676 1 . GLU 8 8 16676 1 . PRO 9 9 16676 1 . LYS 10 10 16676 1 . LEU 11 11 16676 1 . CYS 12 12 16676 1 . THR 13 13 16676 1 . MET 14 14 16676 1 . ASP 15 15 16676 1 . LEU 16 16 16676 1 . VAL 17 17 16676 1 . PRO 18 18 16676 1 . HIS 19 19 16676 1 . CYS 20 20 16676 1 . PHE 21 21 16676 1 . LEU 22 22 16676 1 . ASN 23 23 16676 1 . PRO 24 24 16676 1 . GLU 25 25 16676 1 . LYS 26 26 16676 1 . GLY 27 27 16676 1 . ILE 28 28 16676 1 . VAL 29 29 16676 1 . VAL 30 30 16676 1 . VAL 31 31 16676 1 . HIS 32 32 16676 1 . GLY 33 33 16676 1 . GLY 34 34 16676 1 . CYS 35 35 16676 1 . ALA 36 36 16676 1 . LEU 37 37 16676 1 . SER 38 38 16676 1 . LYS 39 39 16676 1 . TYR 40 40 16676 1 . LYS 41 41 16676 1 . CYS 42 42 16676 1 . GLN 43 43 16676 1 . ASN 44 44 16676 1 . PRO 45 45 16676 1 . ASN 46 46 16676 1 . HIS 47 47 16676 1 . GLU 48 48 16676 1 . LYS 49 49 16676 1 . LEU 50 50 16676 1 . GLY 51 51 16676 1 . TYR 52 52 16676 1 . THR 53 53 16676 1 . HIS 54 54 16676 1 . GLU 55 55 16676 1 . CYS 56 56 16676 1 . GLU 57 57 16676 1 . GLU 58 58 16676 1 . ALA 59 59 16676 1 . ILE 60 60 16676 1 . LYS 61 61 16676 1 . ASN 62 62 16676 1 . ALA 63 63 16676 1 . PRO 64 64 16676 1 . ARG 65 65 16676 1 . PRO 66 66 16676 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 16676 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 72550 organism . 'Oryctes rhinoceros' 'Rhinoceros beetle' . . Eukaryota Metazoa Oryctes rhinoceros . . . . . . . . . . . . . . . . . . 'hemolymph of the coconut rhinoceros beetle, Oryctes rhinoceros' . . 16676 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 16676 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET32a . . . . . . 16676 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16676 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 13C,15N-labeled oryctin was dissolved into 50 mM sodium phosphate buffer (pH 6.8), 100 mM NaCl, 0.02% NaN3 in 90% H2O/10% D2O (v/v) to a final concentration of 2 mM. ; _Sample.Aggregate_sample_number 2 _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 oryctin '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 2 . . mM . . . . 16676 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16676 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16676 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16676 1 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16676 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 16676 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 16676 _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' 0.1 . M 16676 1 pH 6.8 . pH 16676 1 pressure 1 . atm 16676 1 temperature 298 . K 16676 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16676 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G??ntert P.' . . 16676 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16676 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 16676 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16676 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 . . . 16676 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 16676 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16676 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16676 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16676 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16676 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16676 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16676 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16676 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16676 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16676 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16676 1 11 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16676 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16676 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 16676 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.0 internal indirect . . . . . . . . . . 16676 1 H 1 water protons . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 16676 1 N 15 water protons . . . . ppm 0.0 internal indirect . . . . . . . . . . 16676 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 16676 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16676 1 3 '3D C(CO)NH' . . . 16676 1 4 '3D HNCO' . . . 16676 1 5 '3D HNCA' . . . 16676 1 6 '3D HNCACB' . . . 16676 1 7 '3D HN(CO)CA' . . . 16676 1 8 '3D H(CCO)NH' . . . 16676 1 9 '3D HCCH-TOCSY' . . . 16676 1 10 '3D 1H-15N NOESY' . . . 16676 1 11 '3D HCCH-COSY' . . . 16676 1 12 '3D 1H-13C NOESY' . . . 16676 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 VAL H H 1 8.296 0.006 . . . . . . 1 VAL HN . 16676 1 2 . 1 1 1 1 VAL HA H 1 4.398 0 . . . . . . 1 VAL HA . 16676 1 3 . 1 1 1 1 VAL CA C 13 59.967 0 . . . . . . 1 VAL CA . 16676 1 4 . 1 1 1 1 VAL CB C 13 32.772 0 . . . . . . 1 VAL CB . 16676 1 5 . 1 1 1 1 VAL N N 15 123.741 0.02 . . . . . . 1 VAL N . 16676 1 6 . 1 1 2 2 PRO HA H 1 4.46 0.001 . . . . . . 2 PRO HA . 16676 1 7 . 1 1 2 2 PRO HD2 H 1 3.91 0 . . . . . . 2 PRO HD2 . 16676 1 8 . 1 1 2 2 PRO HD3 H 1 3.706 0.001 . . . . . . 2 PRO HD3 . 16676 1 9 . 1 1 2 2 PRO CA C 13 63.792 0 . . . . . . 2 PRO CA . 16676 1 10 . 1 1 2 2 PRO CB C 13 32.255 0.003 . . . . . . 2 PRO CB . 16676 1 11 . 1 1 2 2 PRO CD C 13 51.096 0 . . . . . . 2 PRO CD . 16676 1 12 . 1 1 2 2 PRO CG C 13 27.519 0 . . . . . . 2 PRO CG . 16676 1 13 . 1 1 3 3 VAL H H 1 8.385 0.009 . . . . . . 3 VAL HN . 16676 1 14 . 1 1 3 3 VAL HA H 1 4.104 0.008 . . . . . . 3 VAL HA . 16676 1 15 . 1 1 3 3 VAL HB H 1 2.079 0.007 . . . . . . 3 VAL HB . 16676 1 16 . 1 1 3 3 VAL HG11 H 1 0.997 0.01 . . . . . . 3 VAL QQG . 16676 1 17 . 1 1 3 3 VAL HG12 H 1 0.997 0.01 . . . . . . 3 VAL QQG . 16676 1 18 . 1 1 3 3 VAL HG13 H 1 0.997 0.01 . . . . . . 3 VAL QQG . 16676 1 19 . 1 1 3 3 VAL HG21 H 1 0.997 0.01 . . . . . . 3 VAL QQG . 16676 1 20 . 1 1 3 3 VAL HG22 H 1 0.997 0.01 . . . . . . 3 VAL QQG . 16676 1 21 . 1 1 3 3 VAL HG23 H 1 0.997 0.01 . . . . . . 3 VAL QQG . 16676 1 22 . 1 1 3 3 VAL CA C 13 62.606 0.087 . . . . . . 3 VAL CA . 16676 1 23 . 1 1 3 3 VAL CB C 13 32.856 0.081 . . . . . . 3 VAL CB . 16676 1 24 . 1 1 3 3 VAL N N 15 121.067 0.024 . . . . . . 3 VAL N . 16676 1 25 . 1 1 4 4 GLY H H 1 8.633 0.01 . . . . . . 4 GLY HN . 16676 1 26 . 1 1 4 4 GLY HA2 H 1 4.024 0.007 . . . . . . 4 GLY QA . 16676 1 27 . 1 1 4 4 GLY HA3 H 1 4.024 0.007 . . . . . . 4 GLY QA . 16676 1 28 . 1 1 4 4 GLY CA C 13 45.355 0.008 . . . . . . 4 GLY CA . 16676 1 29 . 1 1 4 4 GLY N N 15 113.013 0.015 . . . . . . 4 GLY N . 16676 1 30 . 1 1 5 5 SER H H 1 8.333 0.006 . . . . . . 5 SER HN . 16676 1 31 . 1 1 5 5 SER HA H 1 4.456 0.011 . . . . . . 5 SER HA . 16676 1 32 . 1 1 5 5 SER HB2 H 1 3.941 0 . . . . . . 5 SER HB2 . 16676 1 33 . 1 1 5 5 SER HB3 H 1 3.863 0 . . . . . . 5 SER HB3 . 16676 1 34 . 1 1 5 5 SER C C 13 174.537 0 . . . . . . 5 SER CO . 16676 1 35 . 1 1 5 5 SER CA C 13 58.715 0.033 . . . . . . 5 SER CA . 16676 1 36 . 1 1 5 5 SER CB C 13 63.939 0.046 . . . . . . 5 SER CB . 16676 1 37 . 1 1 5 5 SER N N 15 115.999 0.034 . . . . . . 5 SER N . 16676 1 38 . 1 1 6 6 ASP H H 1 8.512 0.001 . . . . . . 6 ASP HN . 16676 1 39 . 1 1 6 6 ASP HA H 1 4.575 0.002 . . . . . . 6 ASP HA . 16676 1 40 . 1 1 6 6 ASP HB2 H 1 2.741 0.01 . . . . . . 6 ASP HB2 . 16676 1 41 . 1 1 6 6 ASP HB3 H 1 2.697 0 . . . . . . 6 ASP HB3 . 16676 1 42 . 1 1 6 6 ASP C C 13 176.533 0 . . . . . . 6 ASP CO . 16676 1 43 . 1 1 6 6 ASP CA C 13 54.739 0.173 . . . . . . 6 ASP CA . 16676 1 44 . 1 1 6 6 ASP CB C 13 40.74 0.07 . . . . . . 6 ASP CB . 16676 1 45 . 1 1 6 6 ASP N N 15 122.023 0.015 . . . . . . 6 ASP N . 16676 1 46 . 1 1 7 7 CYS H H 1 8.464 0.011 . . . . . . 7 CYS HN . 16676 1 47 . 1 1 7 7 CYS HA H 1 4.719 0.013 . . . . . . 7 CYS HA . 16676 1 48 . 1 1 7 7 CYS HB2 H 1 3.421 0.017 . . . . . . 7 CYS HB2 . 16676 1 49 . 1 1 7 7 CYS HB3 H 1 2.872 0.011 . . . . . . 7 CYS HB3 . 16676 1 50 . 1 1 7 7 CYS C C 13 174.999 0 . . . . . . 7 CYS CO . 16676 1 51 . 1 1 7 7 CYS CA C 13 53.953 0.127 . . . . . . 7 CYS CA . 16676 1 52 . 1 1 7 7 CYS CB C 13 37.68 0.038 . . . . . . 7 CYS CB . 16676 1 53 . 1 1 7 7 CYS N N 15 116.694 0.038 . . . . . . 7 CYS N . 16676 1 54 . 1 1 8 8 GLU H H 1 8.046 0.009 . . . . . . 8 GLU HN . 16676 1 55 . 1 1 8 8 GLU HA H 1 4.499 0.002 . . . . . . 8 GLU HA . 16676 1 56 . 1 1 8 8 GLU HB2 H 1 1.974 0.013 . . . . . . 8 GLU QB . 16676 1 57 . 1 1 8 8 GLU HB3 H 1 1.974 0.013 . . . . . . 8 GLU QB . 16676 1 58 . 1 1 8 8 GLU HG2 H 1 2.255 0.009 . . . . . . 8 GLU QG . 16676 1 59 . 1 1 8 8 GLU HG3 H 1 2.255 0.009 . . . . . . 8 GLU QG . 16676 1 60 . 1 1 8 8 GLU CA C 13 54.235 0.027 . . . . . . 8 GLU CA . 16676 1 61 . 1 1 8 8 GLU CB C 13 29.292 0 . . . . . . 8 GLU CB . 16676 1 62 . 1 1 8 8 GLU N N 15 122.639 0.033 . . . . . . 8 GLU N . 16676 1 63 . 1 1 9 9 PRO HA H 1 4.498 0.005 . . . . . . 9 PRO HA . 16676 1 64 . 1 1 9 9 PRO HD2 H 1 3.925 0.003 . . . . . . 9 PRO HD2 . 16676 1 65 . 1 1 9 9 PRO HD3 H 1 3.777 0.001 . . . . . . 9 PRO HD3 . 16676 1 66 . 1 1 9 9 PRO C C 13 176.63 0 . . . . . . 9 PRO CO . 16676 1 67 . 1 1 9 9 PRO CA C 13 62.865 0 . . . . . . 9 PRO CA . 16676 1 68 . 1 1 9 9 PRO CB C 13 32.4 0 . . . . . . 9 PRO CB . 16676 1 69 . 1 1 9 9 PRO CD C 13 50.758 0 . . . . . . 9 PRO CD . 16676 1 70 . 1 1 9 9 PRO CG C 13 27.818 0 . . . . . . 9 PRO CG . 16676 1 71 . 1 1 10 10 LYS H H 1 8.504 0.009 . . . . . . 10 LYS HN . 16676 1 72 . 1 1 10 10 LYS HA H 1 4.378 0 . . . . . . 10 LYS HA . 16676 1 73 . 1 1 10 10 LYS HB2 H 1 1.77 0.003 . . . . . . 10 LYS QB . 16676 1 74 . 1 1 10 10 LYS HB3 H 1 1.77 0.003 . . . . . . 10 LYS QB . 16676 1 75 . 1 1 10 10 LYS HD2 H 1 1.697 0 . . . . . . 10 LYS QD . 16676 1 76 . 1 1 10 10 LYS HD3 H 1 1.697 0 . . . . . . 10 LYS QD . 16676 1 77 . 1 1 10 10 LYS HE2 H 1 3.004 0 . . . . . . 10 LYS QE . 16676 1 78 . 1 1 10 10 LYS HE3 H 1 3.004 0 . . . . . . 10 LYS QE . 16676 1 79 . 1 1 10 10 LYS HG2 H 1 1.469 0.003 . . . . . . 10 LYS QG . 16676 1 80 . 1 1 10 10 LYS HG3 H 1 1.469 0.003 . . . . . . 10 LYS QG . 16676 1 81 . 1 1 10 10 LYS C C 13 176.121 0 . . . . . . 10 LYS CO . 16676 1 82 . 1 1 10 10 LYS CA C 13 56.332 0.018 . . . . . . 10 LYS CA . 16676 1 83 . 1 1 10 10 LYS CB C 13 33.806 0.003 . . . . . . 10 LYS CB . 16676 1 84 . 1 1 10 10 LYS CD C 13 28.823 0 . . . . . . 10 LYS CD . 16676 1 85 . 1 1 10 10 LYS CE C 13 42.268 0 . . . . . . 10 LYS CE . 16676 1 86 . 1 1 10 10 LYS CG C 13 24.824 0 . . . . . . 10 LYS CG . 16676 1 87 . 1 1 10 10 LYS N N 15 121.465 0.034 . . . . . . 10 LYS N . 16676 1 88 . 1 1 11 11 LEU H H 1 8.234 0.009 . . . . . . 11 LEU HN . 16676 1 89 . 1 1 11 11 LEU HA H 1 4.436 0.013 . . . . . . 11 LEU HA . 16676 1 90 . 1 1 11 11 LEU HB2 H 1 1.607 0.012 . . . . . . 11 LEU QB . 16676 1 91 . 1 1 11 11 LEU HB3 H 1 1.607 0.012 . . . . . . 11 LEU QB . 16676 1 92 . 1 1 11 11 LEU HD11 H 1 0.922 0.005 . . . . . . 11 LEU QQD . 16676 1 93 . 1 1 11 11 LEU HD12 H 1 0.922 0.005 . . . . . . 11 LEU QQD . 16676 1 94 . 1 1 11 11 LEU HD13 H 1 0.922 0.005 . . . . . . 11 LEU QQD . 16676 1 95 . 1 1 11 11 LEU HD21 H 1 0.922 0.005 . . . . . . 11 LEU QQD . 16676 1 96 . 1 1 11 11 LEU HD22 H 1 0.922 0.005 . . . . . . 11 LEU QQD . 16676 1 97 . 1 1 11 11 LEU HD23 H 1 0.922 0.005 . . . . . . 11 LEU QQD . 16676 1 98 . 1 1 11 11 LEU C C 13 175.345 0 . . . . . . 11 LEU CO . 16676 1 99 . 1 1 11 11 LEU CA C 13 54.858 0.08 . . . . . . 11 LEU CA . 16676 1 100 . 1 1 11 11 LEU CB C 13 41.677 0.004 . . . . . . 11 LEU CB . 16676 1 101 . 1 1 11 11 LEU CD1 C 13 24.503 0 . . . . . . 11 LEU CD . 16676 1 102 . 1 1 11 11 LEU CD2 C 13 24.503 0 . . . . . . 11 LEU CD . 16676 1 103 . 1 1 11 11 LEU CG C 13 27.01 0 . . . . . . 11 LEU CG . 16676 1 104 . 1 1 11 11 LEU N N 15 120.05 0.052 . . . . . . 11 LEU N . 16676 1 105 . 1 1 12 12 CYS H H 1 8.249 0.006 . . . . . . 12 CYS HN . 16676 1 106 . 1 1 12 12 CYS HA H 1 4.963 0.019 . . . . . . 12 CYS HA . 16676 1 107 . 1 1 12 12 CYS HB2 H 1 3.494 0.007 . . . . . . 12 CYS HB2 . 16676 1 108 . 1 1 12 12 CYS HB3 H 1 2.772 0.01 . . . . . . 12 CYS HB3 . 16676 1 109 . 1 1 12 12 CYS C C 13 173.181 0 . . . . . . 12 CYS CO . 16676 1 110 . 1 1 12 12 CYS CA C 13 54.088 0.083 . . . . . . 12 CYS CA . 16676 1 111 . 1 1 12 12 CYS CB C 13 45.97 0.027 . . . . . . 12 CYS CB . 16676 1 112 . 1 1 12 12 CYS N N 15 117.625 0.014 . . . . . . 12 CYS N . 16676 1 113 . 1 1 13 13 THR H H 1 8.786 0.009 . . . . . . 13 THR HN . 16676 1 114 . 1 1 13 13 THR HA H 1 4.503 0.008 . . . . . . 13 THR HA . 16676 1 115 . 1 1 13 13 THR HB H 1 4.321 0.047 . . . . . . 13 THR HB . 16676 1 116 . 1 1 13 13 THR HG21 H 1 1.286 0.005 . . . . . . 13 THR QG2 . 16676 1 117 . 1 1 13 13 THR HG22 H 1 1.286 0.005 . . . . . . 13 THR QG2 . 16676 1 118 . 1 1 13 13 THR HG23 H 1 1.286 0.005 . . . . . . 13 THR QG2 . 16676 1 119 . 1 1 13 13 THR C C 13 173.856 0 . . . . . . 13 THR CO . 16676 1 120 . 1 1 13 13 THR CA C 13 61.097 0.057 . . . . . . 13 THR CA . 16676 1 121 . 1 1 13 13 THR CB C 13 70.226 0.053 . . . . . . 13 THR CB . 16676 1 122 . 1 1 13 13 THR CG2 C 13 22.033 0 . . . . . . 13 THR CG2 . 16676 1 123 . 1 1 13 13 THR N N 15 114.603 0.021 . . . . . . 13 THR N . 16676 1 124 . 1 1 14 14 MET H H 1 8.792 0.008 . . . . . . 14 MET HN . 16676 1 125 . 1 1 14 14 MET HA H 1 5.014 0.009 . . . . . . 14 MET HA . 16676 1 126 . 1 1 14 14 MET HB2 H 1 2.335 0.004 . . . . . . 14 MET HB2 . 16676 1 127 . 1 1 14 14 MET HB3 H 1 2.026 0.003 . . . . . . 14 MET HB3 . 16676 1 128 . 1 1 14 14 MET HG2 H 1 2.768 0.005 . . . . . . 14 MET HG2 . 16676 1 129 . 1 1 14 14 MET HG3 H 1 2.64 0.004 . . . . . . 14 MET HG3 . 16676 1 130 . 1 1 14 14 MET C C 13 175.966 0 . . . . . . 14 MET CO . 16676 1 131 . 1 1 14 14 MET CA C 13 53.485 0 . . . . . . 14 MET CA . 16676 1 132 . 1 1 14 14 MET CB C 13 30.017 0.011 . . . . . . 14 MET CB . 16676 1 133 . 1 1 14 14 MET CG C 13 32.38 0.015 . . . . . . 14 MET CG . 16676 1 134 . 1 1 14 14 MET N N 15 126.067 0.008 . . . . . . 14 MET N . 16676 1 135 . 1 1 15 15 ASP H H 1 8.176 0.007 . . . . . . 15 ASP HN . 16676 1 136 . 1 1 15 15 ASP HA H 1 4.797 0.009 . . . . . . 15 ASP HA . 16676 1 137 . 1 1 15 15 ASP HB2 H 1 3.07 0.011 . . . . . . 15 ASP HB2 . 16676 1 138 . 1 1 15 15 ASP HB3 H 1 2.75 0.008 . . . . . . 15 ASP HB3 . 16676 1 139 . 1 1 15 15 ASP C C 13 174.333 0 . . . . . . 15 ASP CO . 16676 1 140 . 1 1 15 15 ASP CA C 13 53.527 0 . . . . . . 15 ASP CA . 16676 1 141 . 1 1 15 15 ASP CB C 13 42.157 0.094 . . . . . . 15 ASP CB . 16676 1 142 . 1 1 15 15 ASP N N 15 119.37 0.035 . . . . . . 15 ASP N . 16676 1 143 . 1 1 16 16 LEU H H 1 8.537 0.008 . . . . . . 16 LEU HN . 16676 1 144 . 1 1 16 16 LEU HA H 1 4.531 0.007 . . . . . . 16 LEU HA . 16676 1 145 . 1 1 16 16 LEU HB2 H 1 1.831 0.004 . . . . . . 16 LEU HB2 . 16676 1 146 . 1 1 16 16 LEU HB3 H 1 1.593 0.007 . . . . . . 16 LEU HB3 . 16676 1 147 . 1 1 16 16 LEU HD11 H 1 0.907 0 . . . . . . 16 LEU QD1 . 16676 1 148 . 1 1 16 16 LEU HD12 H 1 0.907 0 . . . . . . 16 LEU QD1 . 16676 1 149 . 1 1 16 16 LEU HD13 H 1 0.907 0 . . . . . . 16 LEU QD1 . 16676 1 150 . 1 1 16 16 LEU HD21 H 1 0.834 0 . . . . . . 16 LEU QD2 . 16676 1 151 . 1 1 16 16 LEU HD22 H 1 0.834 0 . . . . . . 16 LEU QD2 . 16676 1 152 . 1 1 16 16 LEU HD23 H 1 0.834 0 . . . . . . 16 LEU QD2 . 16676 1 153 . 1 1 16 16 LEU C C 13 177.003 0 . . . . . . 16 LEU CO . 16676 1 154 . 1 1 16 16 LEU CA C 13 54.094 0.072 . . . . . . 16 LEU CA . 16676 1 155 . 1 1 16 16 LEU CB C 13 42.45 0.094 . . . . . . 16 LEU CB . 16676 1 156 . 1 1 16 16 LEU CD1 C 13 23.02 0 . . . . . . 16 LEU CD . 16676 1 157 . 1 1 16 16 LEU CD2 C 13 23.02 0 . . . . . . 16 LEU CD . 16676 1 158 . 1 1 16 16 LEU CG C 13 25.514 0 . . . . . . 16 LEU CG . 16676 1 159 . 1 1 16 16 LEU N N 15 117.078 0.024 . . . . . . 16 LEU N . 16676 1 160 . 1 1 17 17 VAL H H 1 8.031 0.008 . . . . . . 17 VAL HN . 16676 1 161 . 1 1 17 17 VAL HA H 1 4.011 0.004 . . . . . . 17 VAL HA . 16676 1 162 . 1 1 17 17 VAL HB H 1 2.172 0.006 . . . . . . 17 VAL HB . 16676 1 163 . 1 1 17 17 VAL HG11 H 1 1.1 0.007 . . . . . . 17 VAL QG1 . 16676 1 164 . 1 1 17 17 VAL HG12 H 1 1.1 0.007 . . . . . . 17 VAL QG1 . 16676 1 165 . 1 1 17 17 VAL HG13 H 1 1.1 0.007 . . . . . . 17 VAL QG1 . 16676 1 166 . 1 1 17 17 VAL HG21 H 1 0.723 0.007 . . . . . . 17 VAL QG2 . 16676 1 167 . 1 1 17 17 VAL HG22 H 1 0.723 0.007 . . . . . . 17 VAL QG2 . 16676 1 168 . 1 1 17 17 VAL HG23 H 1 0.723 0.007 . . . . . . 17 VAL QG2 . 16676 1 169 . 1 1 17 17 VAL CA C 13 61.959 0.038 . . . . . . 17 VAL CA . 16676 1 170 . 1 1 17 17 VAL CB C 13 32.217 0.017 . . . . . . 17 VAL CB . 16676 1 171 . 1 1 17 17 VAL CG1 C 13 22.499 0 . . . . . . 17 VAL CG1 . 16676 1 172 . 1 1 17 17 VAL N N 15 124.649 0.014 . . . . . . 17 VAL N . 16676 1 173 . 1 1 18 18 PRO HA H 1 4.832 0.004 . . . . . . 18 PRO HA . 16676 1 174 . 1 1 18 18 PRO HB2 H 1 1.86 0.01 . . . . . . 18 PRO HB2 . 16676 1 175 . 1 1 18 18 PRO HB3 H 1 1.562 0.009 . . . . . . 18 PRO HB3 . 16676 1 176 . 1 1 18 18 PRO HD2 H 1 3.968 0.019 . . . . . . 18 PRO HD2 . 16676 1 177 . 1 1 18 18 PRO HD3 H 1 3.728 0.013 . . . . . . 18 PRO HD3 . 16676 1 178 . 1 1 18 18 PRO HG2 H 1 2.134 0.007 . . . . . . 18 PRO QG . 16676 1 179 . 1 1 18 18 PRO HG3 H 1 2.134 0.007 . . . . . . 18 PRO QG . 16676 1 180 . 1 1 18 18 PRO C C 13 175.541 0 . . . . . . 18 PRO CO . 16676 1 181 . 1 1 18 18 PRO CA C 13 61.724 0.032 . . . . . . 18 PRO CA . 16676 1 182 . 1 1 18 18 PRO CB C 13 32.794 0.034 . . . . . . 18 PRO CB . 16676 1 183 . 1 1 18 18 PRO CD C 13 50.547 0.072 . . . . . . 18 PRO CD . 16676 1 184 . 1 1 18 18 PRO CG C 13 27.389 0 . . . . . . 18 PRO CG . 16676 1 185 . 1 1 19 19 HIS H H 1 8.864 0.007 . . . . . . 19 HIS HN . 16676 1 186 . 1 1 19 19 HIS HA H 1 4.56 0.007 . . . . . . 19 HIS HA . 16676 1 187 . 1 1 19 19 HIS HB2 H 1 2.761 0.008 . . . . . . 19 HIS HB2 . 16676 1 188 . 1 1 19 19 HIS HB3 H 1 2.595 0.006 . . . . . . 19 HIS HB3 . 16676 1 189 . 1 1 19 19 HIS C C 13 174.177 0 . . . . . . 19 HIS CO . 16676 1 190 . 1 1 19 19 HIS CA C 13 55.516 0.039 . . . . . . 19 HIS CA . 16676 1 191 . 1 1 19 19 HIS CB C 13 35.073 0.002 . . . . . . 19 HIS CB . 16676 1 192 . 1 1 19 19 HIS N N 15 118.012 0.022 . . . . . . 19 HIS N . 16676 1 193 . 1 1 20 20 CYS H H 1 8.931 0.007 . . . . . . 20 CYS HN . 16676 1 194 . 1 1 20 20 CYS HA H 1 5.122 0.009 . . . . . . 20 CYS HA . 16676 1 195 . 1 1 20 20 CYS HB2 H 1 3.393 0.011 . . . . . . 20 CYS HB2 . 16676 1 196 . 1 1 20 20 CYS HB3 H 1 2.706 0.008 . . . . . . 20 CYS HB3 . 16676 1 197 . 1 1 20 20 CYS C C 13 173.087 0 . . . . . . 20 CYS CO . 16676 1 198 . 1 1 20 20 CYS CA C 13 54.516 0.09 . . . . . . 20 CYS CA . 16676 1 199 . 1 1 20 20 CYS CB C 13 49.909 0.038 . . . . . . 20 CYS CB . 16676 1 200 . 1 1 20 20 CYS N N 15 118.054 0.02 . . . . . . 20 CYS N . 16676 1 201 . 1 1 21 21 PHE H H 1 9.246 0.009 . . . . . . 21 PHE HN . 16676 1 202 . 1 1 21 21 PHE HA H 1 5.221 0.007 . . . . . . 21 PHE HA . 16676 1 203 . 1 1 21 21 PHE HB2 H 1 2.729 0.008 . . . . . . 21 PHE HB2 . 16676 1 204 . 1 1 21 21 PHE HB3 H 1 2.381 0.007 . . . . . . 21 PHE HB3 . 16676 1 205 . 1 1 21 21 PHE HD1 H 1 6.771 0.009 . . . . . . 21 PHE QD . 16676 1 206 . 1 1 21 21 PHE HD2 H 1 6.771 0.009 . . . . . . 21 PHE QD . 16676 1 207 . 1 1 21 21 PHE C C 13 174.28 0 . . . . . . 21 PHE CO . 16676 1 208 . 1 1 21 21 PHE CA C 13 56.413 0.037 . . . . . . 21 PHE CA . 16676 1 209 . 1 1 21 21 PHE CB C 13 44.497 0.032 . . . . . . 21 PHE CB . 16676 1 210 . 1 1 21 21 PHE N N 15 120.356 0.024 . . . . . . 21 PHE N . 16676 1 211 . 1 1 22 22 LEU H H 1 9.059 0.009 . . . . . . 22 LEU HN . 16676 1 212 . 1 1 22 22 LEU HA H 1 4.572 0.005 . . . . . . 22 LEU HA . 16676 1 213 . 1 1 22 22 LEU HB2 H 1 1.971 0.006 . . . . . . 22 LEU HB2 . 16676 1 214 . 1 1 22 22 LEU HB3 H 1 1.278 0.01 . . . . . . 22 LEU HB3 . 16676 1 215 . 1 1 22 22 LEU HD11 H 1 0.866 0 . . . . . . 22 LEU QD1 . 16676 1 216 . 1 1 22 22 LEU HD12 H 1 0.866 0 . . . . . . 22 LEU QD1 . 16676 1 217 . 1 1 22 22 LEU HD13 H 1 0.866 0 . . . . . . 22 LEU QD1 . 16676 1 218 . 1 1 22 22 LEU HD21 H 1 0.799 0 . . . . . . 22 LEU QD2 . 16676 1 219 . 1 1 22 22 LEU HD22 H 1 0.799 0 . . . . . . 22 LEU QD2 . 16676 1 220 . 1 1 22 22 LEU HD23 H 1 0.799 0 . . . . . . 22 LEU QD2 . 16676 1 221 . 1 1 22 22 LEU C C 13 174.89 0 . . . . . . 22 LEU CO . 16676 1 222 . 1 1 22 22 LEU CA C 13 53.49 0.005 . . . . . . 22 LEU CA . 16676 1 223 . 1 1 22 22 LEU CB C 13 43.094 0.05 . . . . . . 22 LEU CB . 16676 1 224 . 1 1 22 22 LEU CD1 C 13 25.09 0 . . . . . . 22 LEU CD1 . 16676 1 225 . 1 1 22 22 LEU CD2 C 13 23.278 0 . . . . . . 22 LEU CD2 . 16676 1 226 . 1 1 22 22 LEU CG C 13 27.653 0 . . . . . . 22 LEU CG . 16676 1 227 . 1 1 22 22 LEU N N 15 121.84 0.016 . . . . . . 22 LEU N . 16676 1 228 . 1 1 23 23 ASN H H 1 8.415 0.006 . . . . . . 23 ASN HN . 16676 1 229 . 1 1 23 23 ASN HA H 1 4.149 0.004 . . . . . . 23 ASN HA . 16676 1 230 . 1 1 23 23 ASN HB2 H 1 3.204 0.005 . . . . . . 23 ASN HB2 . 16676 1 231 . 1 1 23 23 ASN HB3 H 1 2.586 0.005 . . . . . . 23 ASN HB3 . 16676 1 232 . 1 1 23 23 ASN HD21 H 1 7.777 0.01 . . . . . . 23 ASN HD21 . 16676 1 233 . 1 1 23 23 ASN HD22 H 1 8.165 0.009 . . . . . . 23 ASN HD22 . 16676 1 234 . 1 1 23 23 ASN CA C 13 49.395 0.046 . . . . . . 23 ASN CA . 16676 1 235 . 1 1 23 23 ASN CB C 13 39.68 0.092 . . . . . . 23 ASN CB . 16676 1 236 . 1 1 23 23 ASN N N 15 127.324 0.012 . . . . . . 23 ASN N . 16676 1 237 . 1 1 23 23 ASN ND2 N 15 115.418 0.039 . . . . . . 23 ASN ND2 . 16676 1 238 . 1 1 24 24 PRO HA H 1 4.133 0.009 . . . . . . 24 PRO HA . 16676 1 239 . 1 1 24 24 PRO HB2 H 1 2.386 0.004 . . . . . . 24 PRO HB2 . 16676 1 240 . 1 1 24 24 PRO HB3 H 1 2.01 0.006 . . . . . . 24 PRO HB3 . 16676 1 241 . 1 1 24 24 PRO HD2 H 1 3.532 0.011 . . . . . . 24 PRO HD2 . 16676 1 242 . 1 1 24 24 PRO HD3 H 1 3.306 0.009 . . . . . . 24 PRO HD3 . 16676 1 243 . 1 1 24 24 PRO HG2 H 1 2.124 0.002 . . . . . . 24 PRO HG2 . 16676 1 244 . 1 1 24 24 PRO HG3 H 1 1.99 0.001 . . . . . . 24 PRO HG3 . 16676 1 245 . 1 1 24 24 PRO C C 13 177.097 0 . . . . . . 24 PRO CO . 16676 1 246 . 1 1 24 24 PRO CA C 13 65.222 0.036 . . . . . . 24 PRO CA . 16676 1 247 . 1 1 24 24 PRO CB C 13 31.914 0 . . . . . . 24 PRO CB . 16676 1 248 . 1 1 24 24 PRO CD C 13 50.424 0.063 . . . . . . 24 PRO CD . 16676 1 249 . 1 1 24 24 PRO CG C 13 27.512 0 . . . . . . 24 PRO CG . 16676 1 250 . 1 1 25 25 GLU H H 1 7.832 0.006 . . . . . . 25 GLU HN . 16676 1 251 . 1 1 25 25 GLU HA H 1 4.347 0.01 . . . . . . 25 GLU HA . 16676 1 252 . 1 1 25 25 GLU HB2 H 1 2.126 0 . . . . . . 25 GLU HB2 . 16676 1 253 . 1 1 25 25 GLU HB3 H 1 2.052 0 . . . . . . 25 GLU HB3 . 16676 1 254 . 1 1 25 25 GLU HG2 H 1 2.29 0.009 . . . . . . 25 GLU QG . 16676 1 255 . 1 1 25 25 GLU HG3 H 1 2.29 0.009 . . . . . . 25 GLU QG . 16676 1 256 . 1 1 25 25 GLU C C 13 177.007 0 . . . . . . 25 GLU CO . 16676 1 257 . 1 1 25 25 GLU CA C 13 57.499 0.048 . . . . . . 25 GLU CA . 16676 1 258 . 1 1 25 25 GLU CB C 13 30.852 0.014 . . . . . . 25 GLU CB . 16676 1 259 . 1 1 25 25 GLU CG C 13 36.914 0 . . . . . . 25 GLU CG . 16676 1 260 . 1 1 25 25 GLU N N 15 113.946 0.017 . . . . . . 25 GLU N . 16676 1 261 . 1 1 26 26 LYS H H 1 7.596 0.006 . . . . . . 26 LYS HN . 16676 1 262 . 1 1 26 26 LYS HA H 1 4.436 0.01 . . . . . . 26 LYS HA . 16676 1 263 . 1 1 26 26 LYS HB2 H 1 1.887 0.004 . . . . . . 26 LYS HB2 . 16676 1 264 . 1 1 26 26 LYS HB3 H 1 1.423 0.008 . . . . . . 26 LYS HB3 . 16676 1 265 . 1 1 26 26 LYS HD2 H 1 1.655 0.004 . . . . . . 26 LYS QD . 16676 1 266 . 1 1 26 26 LYS HD3 H 1 1.655 0.004 . . . . . . 26 LYS QD . 16676 1 267 . 1 1 26 26 LYS HE2 H 1 3.004 0.01 . . . . . . 26 LYS QE . 16676 1 268 . 1 1 26 26 LYS HE3 H 1 3.004 0.01 . . . . . . 26 LYS QE . 16676 1 269 . 1 1 26 26 LYS HG2 H 1 1.331 0.024 . . . . . . 26 LYS QG . 16676 1 270 . 1 1 26 26 LYS HG3 H 1 1.331 0.024 . . . . . . 26 LYS QG . 16676 1 271 . 1 1 26 26 LYS C C 13 175.995 0 . . . . . . 26 LYS CO . 16676 1 272 . 1 1 26 26 LYS CA C 13 56.611 0.055 . . . . . . 26 LYS CA . 16676 1 273 . 1 1 26 26 LYS CB C 13 35.094 0.025 . . . . . . 26 LYS CB . 16676 1 274 . 1 1 26 26 LYS CD C 13 28.963 0 . . . . . . 26 LYS CD . 16676 1 275 . 1 1 26 26 LYS CE C 13 42.107 0 . . . . . . 26 LYS CE . 16676 1 276 . 1 1 26 26 LYS CG C 13 25.03 0 . . . . . . 26 LYS CG . 16676 1 277 . 1 1 26 26 LYS N N 15 116.247 0.035 . . . . . . 26 LYS N . 16676 1 278 . 1 1 27 27 GLY H H 1 8.742 0.006 . . . . . . 27 GLY HN . 16676 1 279 . 1 1 27 27 GLY HA2 H 1 4.38 0.005 . . . . . . 27 GLY HA2 . 16676 1 280 . 1 1 27 27 GLY HA3 H 1 3.728 0.005 . . . . . . 27 GLY HA3 . 16676 1 281 . 1 1 27 27 GLY C C 13 173.043 0 . . . . . . 27 GLY CO . 16676 1 282 . 1 1 27 27 GLY CA C 13 44.193 0.025 . . . . . . 27 GLY CA . 16676 1 283 . 1 1 27 27 GLY N N 15 110.53 0.024 . . . . . . 27 GLY N . 16676 1 284 . 1 1 28 28 ILE H H 1 8.55 0.008 . . . . . . 28 ILE HN . 16676 1 285 . 1 1 28 28 ILE HA H 1 4.574 0.005 . . . . . . 28 ILE HA . 16676 1 286 . 1 1 28 28 ILE HB H 1 1.649 0.012 . . . . . . 28 ILE HB . 16676 1 287 . 1 1 28 28 ILE HD11 H 1 0.667 0.003 . . . . . . 28 ILE QD1 . 16676 1 288 . 1 1 28 28 ILE HD12 H 1 0.667 0.003 . . . . . . 28 ILE QD1 . 16676 1 289 . 1 1 28 28 ILE HD13 H 1 0.667 0.003 . . . . . . 28 ILE QD1 . 16676 1 290 . 1 1 28 28 ILE HG12 H 1 1.687 0.003 . . . . . . 28 ILE HG12 . 16676 1 291 . 1 1 28 28 ILE HG13 H 1 0.805 0.011 . . . . . . 28 ILE HG13 . 16676 1 292 . 1 1 28 28 ILE HG21 H 1 0.746 0.002 . . . . . . 28 ILE QG2 . 16676 1 293 . 1 1 28 28 ILE HG22 H 1 0.746 0.002 . . . . . . 28 ILE QG2 . 16676 1 294 . 1 1 28 28 ILE HG23 H 1 0.746 0.002 . . . . . . 28 ILE QG2 . 16676 1 295 . 1 1 28 28 ILE C C 13 176.33 0 . . . . . . 28 ILE CO . 16676 1 296 . 1 1 28 28 ILE CA C 13 62.384 0.014 . . . . . . 28 ILE CA . 16676 1 297 . 1 1 28 28 ILE CB C 13 37.946 0.013 . . . . . . 28 ILE CB . 16676 1 298 . 1 1 28 28 ILE CD1 C 13 13.768 0.033 . . . . . . 28 ILE CD1 . 16676 1 299 . 1 1 28 28 ILE CG1 C 13 28.954 0.073 . . . . . . 28 ILE CG1 . 16676 1 300 . 1 1 28 28 ILE CG2 C 13 17.867 0 . . . . . . 28 ILE CG2 . 16676 1 301 . 1 1 28 28 ILE N N 15 121.939 0.032 . . . . . . 28 ILE N . 16676 1 302 . 1 1 29 29 VAL H H 1 9.449 0.01 . . . . . . 29 VAL HN . 16676 1 303 . 1 1 29 29 VAL HA H 1 4.306 0.004 . . . . . . 29 VAL HA . 16676 1 304 . 1 1 29 29 VAL HB H 1 1.898 0.003 . . . . . . 29 VAL HB . 16676 1 305 . 1 1 29 29 VAL HG11 H 1 1.038 0.004 . . . . . . 29 VAL QG1 . 16676 1 306 . 1 1 29 29 VAL HG12 H 1 1.038 0.004 . . . . . . 29 VAL QG1 . 16676 1 307 . 1 1 29 29 VAL HG13 H 1 1.038 0.004 . . . . . . 29 VAL QG1 . 16676 1 308 . 1 1 29 29 VAL HG21 H 1 0.9 0.013 . . . . . . 29 VAL QG2 . 16676 1 309 . 1 1 29 29 VAL HG22 H 1 0.9 0.013 . . . . . . 29 VAL QG2 . 16676 1 310 . 1 1 29 29 VAL HG23 H 1 0.9 0.013 . . . . . . 29 VAL QG2 . 16676 1 311 . 1 1 29 29 VAL C C 13 174.178 0 . . . . . . 29 VAL CO . 16676 1 312 . 1 1 29 29 VAL CA C 13 60.923 0.066 . . . . . . 29 VAL CA . 16676 1 313 . 1 1 29 29 VAL CB C 13 34.904 0.033 . . . . . . 29 VAL CB . 16676 1 314 . 1 1 29 29 VAL CG1 C 13 21.049 0 . . . . . . 29 VAL CG1 . 16676 1 315 . 1 1 29 29 VAL N N 15 129.929 0.02 . . . . . . 29 VAL N . 16676 1 316 . 1 1 30 30 VAL H H 1 8.454 0.008 . . . . . . 30 VAL HN . 16676 1 317 . 1 1 30 30 VAL HA H 1 4.896 0.007 . . . . . . 30 VAL HA . 16676 1 318 . 1 1 30 30 VAL HB H 1 1.81 0.007 . . . . . . 30 VAL HB . 16676 1 319 . 1 1 30 30 VAL HG11 H 1 0.751 0.005 . . . . . . 30 VAL QG1 . 16676 1 320 . 1 1 30 30 VAL HG12 H 1 0.751 0.005 . . . . . . 30 VAL QG1 . 16676 1 321 . 1 1 30 30 VAL HG13 H 1 0.751 0.005 . . . . . . 30 VAL QG1 . 16676 1 322 . 1 1 30 30 VAL HG21 H 1 0.499 0.007 . . . . . . 30 VAL QG2 . 16676 1 323 . 1 1 30 30 VAL HG22 H 1 0.499 0.007 . . . . . . 30 VAL QG2 . 16676 1 324 . 1 1 30 30 VAL HG23 H 1 0.499 0.007 . . . . . . 30 VAL QG2 . 16676 1 325 . 1 1 30 30 VAL C C 13 176.215 0 . . . . . . 30 VAL CO . 16676 1 326 . 1 1 30 30 VAL CA C 13 60.728 0 . . . . . . 30 VAL CA . 16676 1 327 . 1 1 30 30 VAL CB C 13 33.558 0.058 . . . . . . 30 VAL CB . 16676 1 328 . 1 1 30 30 VAL CG1 C 13 22.165 0 . . . . . . 30 VAL CG1 . 16676 1 329 . 1 1 30 30 VAL N N 15 125.677 0.026 . . . . . . 30 VAL N . 16676 1 330 . 1 1 31 31 VAL H H 1 8.84 0.007 . . . . . . 31 VAL HN . 16676 1 331 . 1 1 31 31 VAL HA H 1 4.663 0.007 . . . . . . 31 VAL HA . 16676 1 332 . 1 1 31 31 VAL HB H 1 2.088 0.006 . . . . . . 31 VAL HB . 16676 1 333 . 1 1 31 31 VAL HG11 H 1 0.802 0.003 . . . . . . 31 VAL QG1 . 16676 1 334 . 1 1 31 31 VAL HG12 H 1 0.802 0.003 . . . . . . 31 VAL QG1 . 16676 1 335 . 1 1 31 31 VAL HG13 H 1 0.802 0.003 . . . . . . 31 VAL QG1 . 16676 1 336 . 1 1 31 31 VAL HG21 H 1 0.732 0 . . . . . . 31 VAL QG2 . 16676 1 337 . 1 1 31 31 VAL HG22 H 1 0.732 0 . . . . . . 31 VAL QG2 . 16676 1 338 . 1 1 31 31 VAL HG23 H 1 0.732 0 . . . . . . 31 VAL QG2 . 16676 1 339 . 1 1 31 31 VAL C C 13 174.178 0 . . . . . . 31 VAL CO . 16676 1 340 . 1 1 31 31 VAL CA C 13 59.077 0.03 . . . . . . 31 VAL CA . 16676 1 341 . 1 1 31 31 VAL CB C 13 34.398 0.03 . . . . . . 31 VAL CB . 16676 1 342 . 1 1 31 31 VAL CG1 C 13 28.616 0 . . . . . . 31 VAL CG1 . 16676 1 343 . 1 1 31 31 VAL N N 15 122.501 0.037 . . . . . . 31 VAL N . 16676 1 344 . 1 1 32 32 HIS H H 1 8.778 0.009 . . . . . . 32 HIS HN . 16676 1 345 . 1 1 32 32 HIS HA H 1 5.058 0.006 . . . . . . 32 HIS HA . 16676 1 346 . 1 1 32 32 HIS HB2 H 1 2.975 0.008 . . . . . . 32 HIS HB2 . 16676 1 347 . 1 1 32 32 HIS HB3 H 1 2.707 0.009 . . . . . . 32 HIS HB3 . 16676 1 348 . 1 1 32 32 HIS C C 13 176.104 0 . . . . . . 32 HIS CO . 16676 1 349 . 1 1 32 32 HIS CA C 13 56.925 0.02 . . . . . . 32 HIS CA . 16676 1 350 . 1 1 32 32 HIS CB C 13 32.399 0.006 . . . . . . 32 HIS CB . 16676 1 351 . 1 1 32 32 HIS N N 15 120.921 0.01 . . . . . . 32 HIS N . 16676 1 352 . 1 1 33 33 GLY H H 1 9.313 0.008 . . . . . . 33 GLY HN . 16676 1 353 . 1 1 33 33 GLY HA2 H 1 4.629 0.007 . . . . . . 33 GLY HA2 . 16676 1 354 . 1 1 33 33 GLY HA3 H 1 4.244 0.007 . . . . . . 33 GLY HA3 . 16676 1 355 . 1 1 33 33 GLY C C 13 174.554 0 . . . . . . 33 GLY CO . 16676 1 356 . 1 1 33 33 GLY CA C 13 45.424 0.021 . . . . . . 33 GLY CA . 16676 1 357 . 1 1 33 33 GLY N N 15 112.799 0.017 . . . . . . 33 GLY N . 16676 1 358 . 1 1 34 34 GLY H H 1 9.06 0.009 . . . . . . 34 GLY HN . 16676 1 359 . 1 1 34 34 GLY HA2 H 1 4.357 0.009 . . . . . . 34 GLY HA2 . 16676 1 360 . 1 1 34 34 GLY HA3 H 1 3.886 0.004 . . . . . . 34 GLY HA3 . 16676 1 361 . 1 1 34 34 GLY C C 13 177.916 0 . . . . . . 34 GLY CO . 16676 1 362 . 1 1 34 34 GLY CA C 13 47.976 0.024 . . . . . . 34 GLY CA . 16676 1 363 . 1 1 34 34 GLY N N 15 108.535 0.015 . . . . . . 34 GLY N . 16676 1 364 . 1 1 35 35 CYS H H 1 8.529 0.01 . . . . . . 35 CYS HN . 16676 1 365 . 1 1 35 35 CYS HA H 1 4.511 0.009 . . . . . . 35 CYS HA . 16676 1 366 . 1 1 35 35 CYS HB2 H 1 3.195 0.001 . . . . . . 35 CYS HB2 . 16676 1 367 . 1 1 35 35 CYS HB3 H 1 3.087 0.008 . . . . . . 35 CYS HB3 . 16676 1 368 . 1 1 35 35 CYS C C 13 176.423 0 . . . . . . 35 CYS CO . 16676 1 369 . 1 1 35 35 CYS CA C 13 57.926 0 . . . . . . 35 CYS CA . 16676 1 370 . 1 1 35 35 CYS CB C 13 40.052 0 . . . . . . 35 CYS CB . 16676 1 371 . 1 1 35 35 CYS N N 15 122.047 0.041 . . . . . . 35 CYS N . 16676 1 372 . 1 1 36 36 ALA H H 1 8.927 0.009 . . . . . . 36 ALA HN . 16676 1 373 . 1 1 36 36 ALA HA H 1 4.171 0.007 . . . . . . 36 ALA HA . 16676 1 374 . 1 1 36 36 ALA HB1 H 1 1.542 0.009 . . . . . . 36 ALA QB . 16676 1 375 . 1 1 36 36 ALA HB2 H 1 1.542 0.009 . . . . . . 36 ALA QB . 16676 1 376 . 1 1 36 36 ALA HB3 H 1 1.542 0.009 . . . . . . 36 ALA QB . 16676 1 377 . 1 1 36 36 ALA C C 13 180.907 0 . . . . . . 36 ALA CO . 16676 1 378 . 1 1 36 36 ALA CA C 13 55.005 0.077 . . . . . . 36 ALA CA . 16676 1 379 . 1 1 36 36 ALA CB C 13 18.851 0.039 . . . . . . 36 ALA CB . 16676 1 380 . 1 1 36 36 ALA N N 15 125.01 0.015 . . . . . . 36 ALA N . 16676 1 381 . 1 1 37 37 LEU H H 1 8.56 0.008 . . . . . . 37 LEU HN . 16676 1 382 . 1 1 37 37 LEU HA H 1 3.973 0.007 . . . . . . 37 LEU HA . 16676 1 383 . 1 1 37 37 LEU HB2 H 1 1.99 0.006 . . . . . . 37 LEU HB2 . 16676 1 384 . 1 1 37 37 LEU HB3 H 1 1.399 0.01 . . . . . . 37 LEU HB3 . 16676 1 385 . 1 1 37 37 LEU HD11 H 1 0.582 0.003 . . . . . . 37 LEU QD1 . 16676 1 386 . 1 1 37 37 LEU HD12 H 1 0.582 0.003 . . . . . . 37 LEU QD1 . 16676 1 387 . 1 1 37 37 LEU HD13 H 1 0.582 0.003 . . . . . . 37 LEU QD1 . 16676 1 388 . 1 1 37 37 LEU HD21 H 1 0.51 0.004 . . . . . . 37 LEU QD2 . 16676 1 389 . 1 1 37 37 LEU HD22 H 1 0.51 0.004 . . . . . . 37 LEU QD2 . 16676 1 390 . 1 1 37 37 LEU HD23 H 1 0.51 0.004 . . . . . . 37 LEU QD2 . 16676 1 391 . 1 1 37 37 LEU HG H 1 1.511 0.013 . . . . . . 37 LEU HG . 16676 1 392 . 1 1 37 37 LEU C C 13 177.418 0 . . . . . . 37 LEU CO . 16676 1 393 . 1 1 37 37 LEU CA C 13 59.396 0.073 . . . . . . 37 LEU CA . 16676 1 394 . 1 1 37 37 LEU CB C 13 41.779 0.004 . . . . . . 37 LEU CB . 16676 1 395 . 1 1 37 37 LEU CD1 C 13 24.59 0 . . . . . . 37 LEU CD1 . 16676 1 396 . 1 1 37 37 LEU CG C 13 26.819 0.056 . . . . . . 37 LEU CG . 16676 1 397 . 1 1 37 37 LEU N N 15 121.5 0.016 . . . . . . 37 LEU N . 16676 1 398 . 1 1 38 38 SER H H 1 8.028 0.007 . . . . . . 38 SER HN . 16676 1 399 . 1 1 38 38 SER HA H 1 4.078 0.006 . . . . . . 38 SER HA . 16676 1 400 . 1 1 38 38 SER HB2 H 1 3.804 0 . . . . . . 38 SER QB . 16676 1 401 . 1 1 38 38 SER HB3 H 1 3.804 0 . . . . . . 38 SER QB . 16676 1 402 . 1 1 38 38 SER C C 13 177.477 0 . . . . . . 38 SER CO . 16676 1 403 . 1 1 38 38 SER CA C 13 61.763 0.012 . . . . . . 38 SER CA . 16676 1 404 . 1 1 38 38 SER CB C 13 62.98 0.019 . . . . . . 38 SER CB . 16676 1 405 . 1 1 38 38 SER N N 15 113.637 0.014 . . . . . . 38 SER N . 16676 1 406 . 1 1 39 39 LYS H H 1 8.188 0.007 . . . . . . 39 LYS HN . 16676 1 407 . 1 1 39 39 LYS HA H 1 4.078 0.007 . . . . . . 39 LYS HA . 16676 1 408 . 1 1 39 39 LYS HB2 H 1 1.79 0.002 . . . . . . 39 LYS QB . 16676 1 409 . 1 1 39 39 LYS HB3 H 1 1.79 0.002 . . . . . . 39 LYS QB . 16676 1 410 . 1 1 39 39 LYS HE2 H 1 2.882 0.016 . . . . . . 39 LYS QE . 16676 1 411 . 1 1 39 39 LYS HE3 H 1 2.882 0.016 . . . . . . 39 LYS QE . 16676 1 412 . 1 1 39 39 LYS C C 13 177.453 0 . . . . . . 39 LYS CO . 16676 1 413 . 1 1 39 39 LYS CA C 13 60.04 0.042 . . . . . . 39 LYS CA . 16676 1 414 . 1 1 39 39 LYS CB C 13 33.079 0.028 . . . . . . 39 LYS CB . 16676 1 415 . 1 1 39 39 LYS CD C 13 29.821 0 . . . . . . 39 LYS CD . 16676 1 416 . 1 1 39 39 LYS CE C 13 42.132 0 . . . . . . 39 LYS CE . 16676 1 417 . 1 1 39 39 LYS CG C 13 24.922 0 . . . . . . 39 LYS CG . 16676 1 418 . 1 1 39 39 LYS N N 15 121.501 0.098 . . . . . . 39 LYS N . 16676 1 419 . 1 1 40 40 TYR H H 1 8.534 0.006 . . . . . . 40 TYR HN . 16676 1 420 . 1 1 40 40 TYR HA H 1 3.68 0.006 . . . . . . 40 TYR HA . 16676 1 421 . 1 1 40 40 TYR HB2 H 1 2.912 0.011 . . . . . . 40 TYR HB2 . 16676 1 422 . 1 1 40 40 TYR HB3 H 1 2.656 0.008 . . . . . . 40 TYR HB3 . 16676 1 423 . 1 1 40 40 TYR HD1 H 1 6.078 0.001 . . . . . . 40 TYR QD . 16676 1 424 . 1 1 40 40 TYR HD2 H 1 6.078 0.001 . . . . . . 40 TYR QD . 16676 1 425 . 1 1 40 40 TYR C C 13 178.374 0 . . . . . . 40 TYR CO . 16676 1 426 . 1 1 40 40 TYR CA C 13 62.785 0.032 . . . . . . 40 TYR CA . 16676 1 427 . 1 1 40 40 TYR CB C 13 38.688 0.042 . . . . . . 40 TYR CB . 16676 1 428 . 1 1 40 40 TYR N N 15 120.474 0.044 . . . . . . 40 TYR N . 16676 1 429 . 1 1 41 41 LYS H H 1 8.183 0.006 . . . . . . 41 LYS HN . 16676 1 430 . 1 1 41 41 LYS HA H 1 3.808 0.007 . . . . . . 41 LYS HA . 16676 1 431 . 1 1 41 41 LYS HB2 H 1 1.882 0.006 . . . . . . 41 LYS QB . 16676 1 432 . 1 1 41 41 LYS HB3 H 1 1.882 0.006 . . . . . . 41 LYS QB . 16676 1 433 . 1 1 41 41 LYS HE2 H 1 3.058 0.004 . . . . . . 41 LYS QE . 16676 1 434 . 1 1 41 41 LYS HE3 H 1 3.058 0.004 . . . . . . 41 LYS QE . 16676 1 435 . 1 1 41 41 LYS C C 13 177.883 0 . . . . . . 41 LYS CO . 16676 1 436 . 1 1 41 41 LYS CA C 13 58.942 0.009 . . . . . . 41 LYS CA . 16676 1 437 . 1 1 41 41 LYS CB C 13 32.545 0.006 . . . . . . 41 LYS CB . 16676 1 438 . 1 1 41 41 LYS CD C 13 29.446 0 . . . . . . 41 LYS CD . 16676 1 439 . 1 1 41 41 LYS CE C 13 41.574 0 . . . . . . 41 LYS CE . 16676 1 440 . 1 1 41 41 LYS CG C 13 25.021 0 . . . . . . 41 LYS CG . 16676 1 441 . 1 1 41 41 LYS N N 15 117.121 0.014 . . . . . . 41 LYS N . 16676 1 442 . 1 1 42 42 CYS H H 1 7.479 0.009 . . . . . . 42 CYS HN . 16676 1 443 . 1 1 42 42 CYS HA H 1 4.142 0.008 . . . . . . 42 CYS HA . 16676 1 444 . 1 1 42 42 CYS HB2 H 1 3.22 0.025 . . . . . . 42 CYS HB2 . 16676 1 445 . 1 1 42 42 CYS HB3 H 1 3.068 0.007 . . . . . . 42 CYS HB3 . 16676 1 446 . 1 1 42 42 CYS C C 13 176.303 0 . . . . . . 42 CYS CO . 16676 1 447 . 1 1 42 42 CYS CA C 13 58.604 0.037 . . . . . . 42 CYS CA . 16676 1 448 . 1 1 42 42 CYS CB C 13 36.748 0.015 . . . . . . 42 CYS CB . 16676 1 449 . 1 1 42 42 CYS N N 15 116.747 0.009 . . . . . . 42 CYS N . 16676 1 450 . 1 1 43 43 GLN H H 1 8.034 0.008 . . . . . . 43 GLN HN . 16676 1 451 . 1 1 43 43 GLN HA H 1 3.879 0.013 . . . . . . 43 GLN HA . 16676 1 452 . 1 1 43 43 GLN HB2 H 1 1.83 0.01 . . . . . . 43 GLN HB2 . 16676 1 453 . 1 1 43 43 GLN HB3 H 1 1.701 0.006 . . . . . . 43 GLN HB3 . 16676 1 454 . 1 1 43 43 GLN HE21 H 1 6.831 0.008 . . . . . . 43 GLN HE21 . 16676 1 455 . 1 1 43 43 GLN HE22 H 1 7.449 0.006 . . . . . . 43 GLN HE22 . 16676 1 456 . 1 1 43 43 GLN HG2 H 1 2.485 0.006 . . . . . . 43 GLN HG2 . 16676 1 457 . 1 1 43 43 GLN HG3 H 1 2.157 0.005 . . . . . . 43 GLN HG3 . 16676 1 458 . 1 1 43 43 GLN C C 13 175.885 0 . . . . . . 43 GLN CO . 16676 1 459 . 1 1 43 43 GLN CA C 13 58.105 0.054 . . . . . . 43 GLN CA . 16676 1 460 . 1 1 43 43 GLN CB C 13 29.87 0.017 . . . . . . 43 GLN CB . 16676 1 461 . 1 1 43 43 GLN CG C 13 35.051 0.024 . . . . . . 43 GLN CG . 16676 1 462 . 1 1 43 43 GLN N N 15 117.758 0.011 . . . . . . 43 GLN N . 16676 1 463 . 1 1 43 43 GLN NE2 N 15 111.844 0.054 . . . . . . 43 GLN NE2 . 16676 1 464 . 1 1 44 44 ASN H H 1 7.815 0.006 . . . . . . 44 ASN HN . 16676 1 465 . 1 1 44 44 ASN HA H 1 4.823 0.009 . . . . . . 44 ASN HA . 16676 1 466 . 1 1 44 44 ASN HB2 H 1 1.867 0.005 . . . . . . 44 ASN HB2 . 16676 1 467 . 1 1 44 44 ASN HB3 H 1 0.471 0.006 . . . . . . 44 ASN HB3 . 16676 1 468 . 1 1 44 44 ASN CA C 13 50.059 0.103 . . . . . . 44 ASN CA . 16676 1 469 . 1 1 44 44 ASN CB C 13 38.642 0.025 . . . . . . 44 ASN CB . 16676 1 470 . 1 1 44 44 ASN N N 15 114.927 0.049 . . . . . . 44 ASN N . 16676 1 471 . 1 1 45 45 PRO HA H 1 4.534 0.009 . . . . . . 45 PRO HA . 16676 1 472 . 1 1 45 45 PRO HB2 H 1 2.39 0.005 . . . . . . 45 PRO HB2 . 16676 1 473 . 1 1 45 45 PRO HB3 H 1 1.953 0.008 . . . . . . 45 PRO HB3 . 16676 1 474 . 1 1 45 45 PRO HD2 H 1 3.473 0.01 . . . . . . 45 PRO HD2 . 16676 1 475 . 1 1 45 45 PRO HD3 H 1 3.275 0.006 . . . . . . 45 PRO HD3 . 16676 1 476 . 1 1 45 45 PRO C C 13 177.197 0 . . . . . . 45 PRO CO . 16676 1 477 . 1 1 45 45 PRO CA C 13 65.013 0.02 . . . . . . 45 PRO CA . 16676 1 478 . 1 1 45 45 PRO CB C 13 32.183 0.03 . . . . . . 45 PRO CB . 16676 1 479 . 1 1 45 45 PRO CD C 13 50.232 0 . . . . . . 45 PRO CD . 16676 1 480 . 1 1 45 45 PRO CG C 13 27.254 0 . . . . . . 45 PRO CG . 16676 1 481 . 1 1 46 46 ASN H H 1 8.456 0.008 . . . . . . 46 ASN HN . 16676 1 482 . 1 1 46 46 ASN HA H 1 4.998 0.004 . . . . . . 46 ASN HA . 16676 1 483 . 1 1 46 46 ASN HB2 H 1 3.022 0.013 . . . . . . 46 ASN HB2 . 16676 1 484 . 1 1 46 46 ASN HB3 H 1 2.932 0.002 . . . . . . 46 ASN HB3 . 16676 1 485 . 1 1 46 46 ASN HD21 H 1 7.085 0.007 . . . . . . 46 ASN HD21 . 16676 1 486 . 1 1 46 46 ASN HD22 H 1 7.749 0.008 . . . . . . 46 ASN HD22 . 16676 1 487 . 1 1 46 46 ASN C C 13 176.069 0 . . . . . . 46 ASN CO . 16676 1 488 . 1 1 46 46 ASN CA C 13 52.745 0.005 . . . . . . 46 ASN CA . 16676 1 489 . 1 1 46 46 ASN CB C 13 38.424 0.005 . . . . . . 46 ASN CB . 16676 1 490 . 1 1 46 46 ASN N N 15 112.95 0.013 . . . . . . 46 ASN N . 16676 1 491 . 1 1 46 46 ASN ND2 N 15 113.413 0.035 . . . . . . 46 ASN ND2 . 16676 1 492 . 1 1 47 47 HIS H H 1 7.575 0.007 . . . . . . 47 HIS HN . 16676 1 493 . 1 1 47 47 HIS HA H 1 5.101 0.011 . . . . . . 47 HIS HA . 16676 1 494 . 1 1 47 47 HIS HB2 H 1 3.366 0.014 . . . . . . 47 HIS HB2 . 16676 1 495 . 1 1 47 47 HIS HB3 H 1 3.204 0.007 . . . . . . 47 HIS HB3 . 16676 1 496 . 1 1 47 47 HIS C C 13 175.237 0 . . . . . . 47 HIS CO . 16676 1 497 . 1 1 47 47 HIS CA C 13 55.176 0.018 . . . . . . 47 HIS CA . 16676 1 498 . 1 1 47 47 HIS CB C 13 32.207 0.12 . . . . . . 47 HIS CB . 16676 1 499 . 1 1 47 47 HIS N N 15 121.252 0.017 . . . . . . 47 HIS N . 16676 1 500 . 1 1 48 48 GLU H H 1 9.066 0.009 . . . . . . 48 GLU HN . 16676 1 501 . 1 1 48 48 GLU HA H 1 4.287 0.007 . . . . . . 48 GLU HA . 16676 1 502 . 1 1 48 48 GLU HB2 H 1 2.1 0.017 . . . . . . 48 GLU QB . 16676 1 503 . 1 1 48 48 GLU HB3 H 1 2.1 0.017 . . . . . . 48 GLU QB . 16676 1 504 . 1 1 48 48 GLU HG2 H 1 2.366 0.009 . . . . . . 48 GLU QG . 16676 1 505 . 1 1 48 48 GLU HG3 H 1 2.366 0.009 . . . . . . 48 GLU QG . 16676 1 506 . 1 1 48 48 GLU C C 13 175.092 0 . . . . . . 48 GLU CO . 16676 1 507 . 1 1 48 48 GLU CA C 13 56.774 0.047 . . . . . . 48 GLU CA . 16676 1 508 . 1 1 48 48 GLU CB C 13 31.508 0.129 . . . . . . 48 GLU CB . 16676 1 509 . 1 1 48 48 GLU CG C 13 35.885 0 . . . . . . 48 GLU CG . 16676 1 510 . 1 1 48 48 GLU N N 15 126.461 0.018 . . . . . . 48 GLU N . 16676 1 511 . 1 1 49 49 LYS H H 1 8.795 0.009 . . . . . . 49 LYS HN . 16676 1 512 . 1 1 49 49 LYS HA H 1 3.952 0.009 . . . . . . 49 LYS HA . 16676 1 513 . 1 1 49 49 LYS HB2 H 1 1.741 0.007 . . . . . . 49 LYS HB2 . 16676 1 514 . 1 1 49 49 LYS HB3 H 1 1.441 0.012 . . . . . . 49 LYS HB3 . 16676 1 515 . 1 1 49 49 LYS HE2 H 1 2.862 0.017 . . . . . . 49 LYS HE2 . 16676 1 516 . 1 1 49 49 LYS HE3 H 1 2.701 0.008 . . . . . . 49 LYS HE3 . 16676 1 517 . 1 1 49 49 LYS HG2 H 1 1.044 0.007 . . . . . . 49 LYS HG2 . 16676 1 518 . 1 1 49 49 LYS HG3 H 1 0.593 0.007 . . . . . . 49 LYS HG3 . 16676 1 519 . 1 1 49 49 LYS C C 13 176.566 0 . . . . . . 49 LYS CO . 16676 1 520 . 1 1 49 49 LYS CA C 13 56.011 0.035 . . . . . . 49 LYS CA . 16676 1 521 . 1 1 49 49 LYS CB C 13 32.578 0.041 . . . . . . 49 LYS CB . 16676 1 522 . 1 1 49 49 LYS CD C 13 28.705 0 . . . . . . 49 LYS CD . 16676 1 523 . 1 1 49 49 LYS CE C 13 42.463 0.005 . . . . . . 49 LYS CE . 16676 1 524 . 1 1 49 49 LYS CG C 13 24.972 0 . . . . . . 49 LYS CG . 16676 1 525 . 1 1 49 49 LYS N N 15 127.4 0.014 . . . . . . 49 LYS N . 16676 1 526 . 1 1 50 50 LEU H H 1 8.265 0.006 . . . . . . 50 LEU HN . 16676 1 527 . 1 1 50 50 LEU HA H 1 4.463 0.006 . . . . . . 50 LEU HA . 16676 1 528 . 1 1 50 50 LEU HB2 H 1 1.752 0.008 . . . . . . 50 LEU HB2 . 16676 1 529 . 1 1 50 50 LEU HB3 H 1 1.439 0.006 . . . . . . 50 LEU HB3 . 16676 1 530 . 1 1 50 50 LEU HD11 H 1 0.788 0.008 . . . . . . 50 LEU QQD . 16676 1 531 . 1 1 50 50 LEU HD12 H 1 0.788 0.008 . . . . . . 50 LEU QQD . 16676 1 532 . 1 1 50 50 LEU HD13 H 1 0.788 0.008 . . . . . . 50 LEU QQD . 16676 1 533 . 1 1 50 50 LEU HD21 H 1 0.788 0.008 . . . . . . 50 LEU QQD . 16676 1 534 . 1 1 50 50 LEU HD22 H 1 0.788 0.008 . . . . . . 50 LEU QQD . 16676 1 535 . 1 1 50 50 LEU HD23 H 1 0.788 0.008 . . . . . . 50 LEU QQD . 16676 1 536 . 1 1 50 50 LEU HG H 1 1.531 0 . . . . . . 50 LEU HG . 16676 1 537 . 1 1 50 50 LEU C C 13 178.693 0 . . . . . . 50 LEU CO . 16676 1 538 . 1 1 50 50 LEU CA C 13 54.067 0.012 . . . . . . 50 LEU CA . 16676 1 539 . 1 1 50 50 LEU CB C 13 44.493 0.04 . . . . . . 50 LEU CB . 16676 1 540 . 1 1 50 50 LEU CD1 C 13 22.594 0 . . . . . . 50 LEU CD1 . 16676 1 541 . 1 1 50 50 LEU CG C 13 26.179 0 . . . . . . 50 LEU CG . 16676 1 542 . 1 1 50 50 LEU N N 15 129.102 0.022 . . . . . . 50 LEU N . 16676 1 543 . 1 1 51 51 GLY H H 1 8.471 0.008 . . . . . . 51 GLY HN . 16676 1 544 . 1 1 51 51 GLY HA2 H 1 4.146 0.005 . . . . . . 51 GLY HA2 . 16676 1 545 . 1 1 51 51 GLY HA3 H 1 3.625 0.004 . . . . . . 51 GLY HA3 . 16676 1 546 . 1 1 51 51 GLY C C 13 172.958 0 . . . . . . 51 GLY CO . 16676 1 547 . 1 1 51 51 GLY CA C 13 43.998 0.055 . . . . . . 51 GLY CA . 16676 1 548 . 1 1 51 51 GLY N N 15 108.561 0.014 . . . . . . 51 GLY N . 16676 1 549 . 1 1 52 52 TYR H H 1 8.483 0.009 . . . . . . 52 TYR HN . 16676 1 550 . 1 1 52 52 TYR HA H 1 4.421 0.006 . . . . . . 52 TYR HA . 16676 1 551 . 1 1 52 52 TYR HB2 H 1 3.108 0.007 . . . . . . 52 TYR HB2 . 16676 1 552 . 1 1 52 52 TYR HB3 H 1 2.744 0.008 . . . . . . 52 TYR HB3 . 16676 1 553 . 1 1 52 52 TYR HD1 H 1 7.113 0 . . . . . . 52 TYR QD . 16676 1 554 . 1 1 52 52 TYR HD2 H 1 7.113 0 . . . . . . 52 TYR QD . 16676 1 555 . 1 1 52 52 TYR C C 13 176.914 0 . . . . . . 52 TYR CO . 16676 1 556 . 1 1 52 52 TYR CA C 13 57.795 0.014 . . . . . . 52 TYR CA . 16676 1 557 . 1 1 52 52 TYR CB C 13 35.447 0.022 . . . . . . 52 TYR CB . 16676 1 558 . 1 1 52 52 TYR N N 15 119.944 0.013 . . . . . . 52 TYR N . 16676 1 559 . 1 1 53 53 THR H H 1 7.978 0.008 . . . . . . 53 THR HN . 16676 1 560 . 1 1 53 53 THR HA H 1 4.402 0.004 . . . . . . 53 THR HA . 16676 1 561 . 1 1 53 53 THR HB H 1 4.721 0.007 . . . . . . 53 THR HB . 16676 1 562 . 1 1 53 53 THR HG21 H 1 1.214 0.004 . . . . . . 53 THR QG2 . 16676 1 563 . 1 1 53 53 THR HG22 H 1 1.214 0.004 . . . . . . 53 THR QG2 . 16676 1 564 . 1 1 53 53 THR HG23 H 1 1.214 0.004 . . . . . . 53 THR QG2 . 16676 1 565 . 1 1 53 53 THR C C 13 175.257 0 . . . . . . 53 THR CO . 16676 1 566 . 1 1 53 53 THR CA C 13 60.167 0.082 . . . . . . 53 THR CA . 16676 1 567 . 1 1 53 53 THR CB C 13 71.475 0.069 . . . . . . 53 THR CB . 16676 1 568 . 1 1 53 53 THR CG2 C 13 22.278 0 . . . . . . 53 THR CG2 . 16676 1 569 . 1 1 53 53 THR N N 15 113.853 0.032 . . . . . . 53 THR N . 16676 1 570 . 1 1 54 54 HIS H H 1 9.342 0.012 . . . . . . 54 HIS HN . 16676 1 571 . 1 1 54 54 HIS HA H 1 4.403 0.003 . . . . . . 54 HIS HA . 16676 1 572 . 1 1 54 54 HIS HB2 H 1 3.32 0.017 . . . . . . 54 HIS HB2 . 16676 1 573 . 1 1 54 54 HIS HB3 H 1 3.144 0.005 . . . . . . 54 HIS HB3 . 16676 1 574 . 1 1 54 54 HIS C C 13 177.225 0 . . . . . . 54 HIS CO . 16676 1 575 . 1 1 54 54 HIS CA C 13 59.905 0.051 . . . . . . 54 HIS CA . 16676 1 576 . 1 1 54 54 HIS CB C 13 28.982 0.099 . . . . . . 54 HIS CB . 16676 1 577 . 1 1 54 54 HIS N N 15 120.827 0.023 . . . . . . 54 HIS N . 16676 1 578 . 1 1 55 55 GLU H H 1 8.863 0.01 . . . . . . 55 GLU HN . 16676 1 579 . 1 1 55 55 GLU HA H 1 3.927 0.008 . . . . . . 55 GLU HA . 16676 1 580 . 1 1 55 55 GLU HB2 H 1 1.917 0.007 . . . . . . 55 GLU QB . 16676 1 581 . 1 1 55 55 GLU HB3 H 1 1.917 0.007 . . . . . . 55 GLU QB . 16676 1 582 . 1 1 55 55 GLU HG2 H 1 2.52 0.015 . . . . . . 55 GLU HG2 . 16676 1 583 . 1 1 55 55 GLU HG3 H 1 2.285 0.014 . . . . . . 55 GLU HG3 . 16676 1 584 . 1 1 55 55 GLU C C 13 179.653 0 . . . . . . 55 GLU CO . 16676 1 585 . 1 1 55 55 GLU CA C 13 60.303 0.057 . . . . . . 55 GLU CA . 16676 1 586 . 1 1 55 55 GLU CB C 13 28.643 0.062 . . . . . . 55 GLU CB . 16676 1 587 . 1 1 55 55 GLU CG C 13 37.352 0.034 . . . . . . 55 GLU CG . 16676 1 588 . 1 1 55 55 GLU N N 15 116.814 0.012 . . . . . . 55 GLU N . 16676 1 589 . 1 1 56 56 CYS H H 1 7.737 0.008 . . . . . . 56 CYS HN . 16676 1 590 . 1 1 56 56 CYS HA H 1 4.545 0.009 . . . . . . 56 CYS HA . 16676 1 591 . 1 1 56 56 CYS HB2 H 1 3.149 0.013 . . . . . . 56 CYS QB . 16676 1 592 . 1 1 56 56 CYS HB3 H 1 3.149 0.013 . . . . . . 56 CYS QB . 16676 1 593 . 1 1 56 56 CYS C C 13 174.872 0 . . . . . . 56 CYS CO . 16676 1 594 . 1 1 56 56 CYS CA C 13 57.641 0.06 . . . . . . 56 CYS CA . 16676 1 595 . 1 1 56 56 CYS CB C 13 38.26 0.003 . . . . . . 56 CYS CB . 16676 1 596 . 1 1 56 56 CYS N N 15 119.558 0.019 . . . . . . 56 CYS N . 16676 1 597 . 1 1 57 57 GLU H H 1 8.79 0.009 . . . . . . 57 GLU HN . 16676 1 598 . 1 1 57 57 GLU HA H 1 3.881 0.005 . . . . . . 57 GLU HA . 16676 1 599 . 1 1 57 57 GLU HB2 H 1 2.032 0.005 . . . . . . 57 GLU QB . 16676 1 600 . 1 1 57 57 GLU HB3 H 1 2.032 0.005 . . . . . . 57 GLU QB . 16676 1 601 . 1 1 57 57 GLU HG2 H 1 2.336 0.005 . . . . . . 57 GLU QG . 16676 1 602 . 1 1 57 57 GLU HG3 H 1 2.336 0.005 . . . . . . 57 GLU QG . 16676 1 603 . 1 1 57 57 GLU C C 13 179.797 0 . . . . . . 57 GLU CO . 16676 1 604 . 1 1 57 57 GLU CA C 13 60.386 0.053 . . . . . . 57 GLU CA . 16676 1 605 . 1 1 57 57 GLU CB C 13 29.349 0 . . . . . . 57 GLU CB . 16676 1 606 . 1 1 57 57 GLU N N 15 119.294 0.038 . . . . . . 57 GLU N . 16676 1 607 . 1 1 58 58 GLU H H 1 8.167 0.008 . . . . . . 58 GLU HN . 16676 1 608 . 1 1 58 58 GLU HA H 1 3.927 0.004 . . . . . . 58 GLU HA . 16676 1 609 . 1 1 58 58 GLU C C 13 177.814 0 . . . . . . 58 GLU CO . 16676 1 610 . 1 1 58 58 GLU CA C 13 59.062 0.007 . . . . . . 58 GLU CA . 16676 1 611 . 1 1 58 58 GLU CB C 13 29.727 0 . . . . . . 58 GLU CB . 16676 1 612 . 1 1 58 58 GLU CG C 13 36.213 0 . . . . . . 58 GLU CG . 16676 1 613 . 1 1 58 58 GLU N N 15 119.035 0.062 . . . . . . 58 GLU N . 16676 1 614 . 1 1 59 59 ALA H H 1 7.668 0.008 . . . . . . 59 ALA HN . 16676 1 615 . 1 1 59 59 ALA HA H 1 4.159 0.011 . . . . . . 59 ALA HA . 16676 1 616 . 1 1 59 59 ALA HB1 H 1 1.484 0.006 . . . . . . 59 ALA QB . 16676 1 617 . 1 1 59 59 ALA HB2 H 1 1.484 0.006 . . . . . . 59 ALA QB . 16676 1 618 . 1 1 59 59 ALA HB3 H 1 1.484 0.006 . . . . . . 59 ALA QB . 16676 1 619 . 1 1 59 59 ALA C C 13 181.145 0 . . . . . . 59 ALA CO . 16676 1 620 . 1 1 59 59 ALA CA C 13 55.129 0.072 . . . . . . 59 ALA CA . 16676 1 621 . 1 1 59 59 ALA CB C 13 18.178 0.024 . . . . . . 59 ALA CB . 16676 1 622 . 1 1 59 59 ALA N N 15 122.778 0.009 . . . . . . 59 ALA N . 16676 1 623 . 1 1 60 60 ILE H H 1 8.663 0.007 . . . . . . 60 ILE HN . 16676 1 624 . 1 1 60 60 ILE HA H 1 3.547 0.009 . . . . . . 60 ILE HA . 16676 1 625 . 1 1 60 60 ILE HB H 1 1.915 0.009 . . . . . . 60 ILE HB . 16676 1 626 . 1 1 60 60 ILE HD11 H 1 0.891 0.009 . . . . . . 60 ILE QD1 . 16676 1 627 . 1 1 60 60 ILE HD12 H 1 0.891 0.009 . . . . . . 60 ILE QD1 . 16676 1 628 . 1 1 60 60 ILE HD13 H 1 0.891 0.009 . . . . . . 60 ILE QD1 . 16676 1 629 . 1 1 60 60 ILE HG12 H 1 1.902 0.003 . . . . . . 60 ILE HG12 . 16676 1 630 . 1 1 60 60 ILE HG13 H 1 0.733 0.008 . . . . . . 60 ILE HG13 . 16676 1 631 . 1 1 60 60 ILE HG21 H 1 0.94 0.01 . . . . . . 60 ILE QG2 . 16676 1 632 . 1 1 60 60 ILE HG22 H 1 0.94 0.01 . . . . . . 60 ILE QG2 . 16676 1 633 . 1 1 60 60 ILE HG23 H 1 0.94 0.01 . . . . . . 60 ILE QG2 . 16676 1 634 . 1 1 60 60 ILE C C 13 178.763 0 . . . . . . 60 ILE CO . 16676 1 635 . 1 1 60 60 ILE CA C 13 66.028 0.005 . . . . . . 60 ILE CA . 16676 1 636 . 1 1 60 60 ILE CB C 13 38.484 0.047 . . . . . . 60 ILE CB . 16676 1 637 . 1 1 60 60 ILE CD1 C 13 15.473 0 . . . . . . 60 ILE CD1 . 16676 1 638 . 1 1 60 60 ILE CG1 C 13 30.669 0.069 . . . . . . 60 ILE CG1 . 16676 1 639 . 1 1 60 60 ILE CG2 C 13 17.562 0 . . . . . . 60 ILE CG2 . 16676 1 640 . 1 1 60 60 ILE N N 15 119.77 0.043 . . . . . . 60 ILE N . 16676 1 641 . 1 1 61 61 LYS H H 1 7.816 0.006 . . . . . . 61 LYS HN . 16676 1 642 . 1 1 61 61 LYS HA H 1 4.067 0.006 . . . . . . 61 LYS HA . 16676 1 643 . 1 1 61 61 LYS HB2 H 1 1.925 0.009 . . . . . . 61 LYS QB . 16676 1 644 . 1 1 61 61 LYS HB3 H 1 1.925 0.009 . . . . . . 61 LYS QB . 16676 1 645 . 1 1 61 61 LYS HE2 H 1 2.95 0.01 . . . . . . 61 LYS QE . 16676 1 646 . 1 1 61 61 LYS HE3 H 1 2.95 0.01 . . . . . . 61 LYS QE . 16676 1 647 . 1 1 61 61 LYS HG2 H 1 1.6 0.001 . . . . . . 61 LYS HG2 . 16676 1 648 . 1 1 61 61 LYS HG3 H 1 1.459 0.012 . . . . . . 61 LYS HG3 . 16676 1 649 . 1 1 61 61 LYS C C 13 177.802 0 . . . . . . 61 LYS CO . 16676 1 650 . 1 1 61 61 LYS CA C 13 59.166 0.047 . . . . . . 61 LYS CA . 16676 1 651 . 1 1 61 61 LYS CB C 13 32.498 0.011 . . . . . . 61 LYS CB . 16676 1 652 . 1 1 61 61 LYS CD C 13 29.497 0 . . . . . . 61 LYS CD . 16676 1 653 . 1 1 61 61 LYS CE C 13 42.057 0 . . . . . . 61 LYS CE . 16676 1 654 . 1 1 61 61 LYS CG C 13 25.07 0 . . . . . . 61 LYS CG . 16676 1 655 . 1 1 61 61 LYS N N 15 119.669 0.026 . . . . . . 61 LYS N . 16676 1 656 . 1 1 62 62 ASN H H 1 7.512 0.008 . . . . . . 62 ASN HN . 16676 1 657 . 1 1 62 62 ASN HA H 1 4.792 0.007 . . . . . . 62 ASN HA . 16676 1 658 . 1 1 62 62 ASN HB2 H 1 2.991 0.008 . . . . . . 62 ASN HB2 . 16676 1 659 . 1 1 62 62 ASN HB3 H 1 2.677 0.004 . . . . . . 62 ASN HB3 . 16676 1 660 . 1 1 62 62 ASN HD21 H 1 7.114 0.008 . . . . . . 62 ASN HD21 . 16676 1 661 . 1 1 62 62 ASN HD22 H 1 7.578 0.01 . . . . . . 62 ASN HD22 . 16676 1 662 . 1 1 62 62 ASN C C 13 174.357 0 . . . . . . 62 ASN CO . 16676 1 663 . 1 1 62 62 ASN CA C 13 53.307 0.005 . . . . . . 62 ASN CA . 16676 1 664 . 1 1 62 62 ASN CB C 13 39.857 0.028 . . . . . . 62 ASN CB . 16676 1 665 . 1 1 62 62 ASN N N 15 114.492 0.02 . . . . . . 62 ASN N . 16676 1 666 . 1 1 62 62 ASN ND2 N 15 114.351 0.013 . . . . . . 62 ASN ND2 . 16676 1 667 . 1 1 63 63 ALA H H 1 7.579 0.006 . . . . . . 63 ALA HN . 16676 1 668 . 1 1 63 63 ALA HA H 1 4.742 0.01 . . . . . . 63 ALA HA . 16676 1 669 . 1 1 63 63 ALA HB1 H 1 1.561 0.005 . . . . . . 63 ALA QB . 16676 1 670 . 1 1 63 63 ALA HB2 H 1 1.561 0.005 . . . . . . 63 ALA QB . 16676 1 671 . 1 1 63 63 ALA HB3 H 1 1.561 0.005 . . . . . . 63 ALA QB . 16676 1 672 . 1 1 63 63 ALA CA C 13 50.89 0.034 . . . . . . 63 ALA CA . 16676 1 673 . 1 1 63 63 ALA CB C 13 17.813 0.073 . . . . . . 63 ALA CB . 16676 1 674 . 1 1 63 63 ALA N N 15 125.843 0.027 . . . . . . 63 ALA N . 16676 1 675 . 1 1 64 64 PRO CA C 13 62.932 0 . . . . . . 64 PRO CA . 16676 1 676 . 1 1 64 64 PRO CB C 13 32.121 0 . . . . . . 64 PRO CB . 16676 1 677 . 1 1 64 64 PRO CD C 13 50.482 0 . . . . . . 64 PRO CD . 16676 1 678 . 1 1 64 64 PRO CG C 13 27.544 0 . . . . . . 64 PRO CG . 16676 1 679 . 1 1 65 65 ARG H H 1 8.477 0.007 . . . . . . 65 ARG HN . 16676 1 680 . 1 1 65 65 ARG HA H 1 4.348 0.013 . . . . . . 65 ARG HA . 16676 1 681 . 1 1 65 65 ARG HE H 1 6.687 0.007 . . . . . . 65 ARG HE . 16676 1 682 . 1 1 65 65 ARG N N 15 123.305 0.013 . . . . . . 65 ARG N . 16676 1 683 . 1 1 65 65 ARG NE N 15 116.737 0.032 . . . . . . 65 ARG NE . 16676 1 stop_ save_