data_16466 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16466 _Entry.Title ; Solution structure and functional characterization of human plasminogen kringle 5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-08-21 _Entry.Accession_date 2009-08-21 _Entry.Last_release_date . _Entry.Original_release_date . _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 Marcos Battistel . D. . 16466 2 Alexander Grishaev . . . 16466 3 'Seong Soo' An . A. . 16466 4 Francis Castellino . J. . 16466 5 Miguel Llinas . . . 16466 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 . 'not applicable' 'not applicable' . 16466 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 16466 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16466 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 95 16466 '1H chemical shifts' 469 16466 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 . . 2010-06-03 2009-08-21 update BMRB 'edit assembly name' 16466 1 . . 2009-12-11 2009-08-21 original author 'original release' 16466 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KNF 'BMRB Entry Tracking System' 16466 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16466 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19821587 _Citation.Full_citation . _Citation.Title 'Solution structure and functional characterization of human plasminogen kringle 5.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 48 _Citation.Journal_issue 43 _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 10208 _Citation.Page_last 10219 _Citation.Year 2009 _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 Marcos Battistel . D. . 16466 1 2 Alexander Grishaev . . . 16466 1 3 'Seong Soo A' An . . . 16466 1 4 Francis Castellino . J. . 16466 1 5 Miguel Llinas . . . 16466 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16466 _Assembly.ID 1 _Assembly.Name 'plasminogen kringle 5' _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 rK5 1 $rK5 A . yes native no no . . . 16466 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rK5 _Entity.Sf_category entity _Entity.Sf_framecode rK5 _Entity.Entry_ID 16466 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name rK5 _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 ; SNADCMFGNGKGYRGKRVTT VTGTPCQDWAAQEPHRHSIF TPETNPRAGLEKNYCRNPDG DVGGPWCYTTNPRKLYDYCD VPQCAA ; _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 86 _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 9569.646 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _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 1 no PDB 2KNF . "Solution Structure And Functional Characterization Of Human Plasminogen Kringle 5" . . . . . 100.00 86 100.00 100.00 7.49e-57 . . . . 16466 1 2 no PDB 5HPG . "Structure And Ligand Determinants Of The Recombinant Kringle 5 Domain Of Human Plasminogen" . . . . . 96.51 84 100.00 100.00 1.43e-54 . . . . 16466 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 . SER . 16466 1 2 . ASN . 16466 1 3 . ALA . 16466 1 4 . ASP . 16466 1 5 . CYS . 16466 1 6 . MET . 16466 1 7 . PHE . 16466 1 8 . GLY . 16466 1 9 . ASN . 16466 1 10 . GLY . 16466 1 11 . LYS . 16466 1 12 . GLY . 16466 1 13 . TYR . 16466 1 14 . ARG . 16466 1 15 . GLY . 16466 1 16 . LYS . 16466 1 17 . ARG . 16466 1 18 . VAL . 16466 1 19 . THR . 16466 1 20 . THR . 16466 1 21 . VAL . 16466 1 22 . THR . 16466 1 23 . GLY . 16466 1 24 . THR . 16466 1 25 . PRO . 16466 1 26 . CYS . 16466 1 27 . GLN . 16466 1 28 . ASP . 16466 1 29 . TRP . 16466 1 30 . ALA . 16466 1 31 . ALA . 16466 1 32 . GLN . 16466 1 33 . GLU . 16466 1 34 . PRO . 16466 1 35 . HIS . 16466 1 36 . ARG . 16466 1 37 . HIS . 16466 1 38 . SER . 16466 1 39 . ILE . 16466 1 40 . PHE . 16466 1 41 . THR . 16466 1 42 . PRO . 16466 1 43 . GLU . 16466 1 44 . THR . 16466 1 45 . ASN . 16466 1 46 . PRO . 16466 1 47 . ARG . 16466 1 48 . ALA . 16466 1 49 . GLY . 16466 1 50 . LEU . 16466 1 51 . GLU . 16466 1 52 . LYS . 16466 1 53 . ASN . 16466 1 54 . TYR . 16466 1 55 . CYS . 16466 1 56 . ARG . 16466 1 57 . ASN . 16466 1 58 . PRO . 16466 1 59 . ASP . 16466 1 60 . GLY . 16466 1 61 . ASP . 16466 1 62 . VAL . 16466 1 63 . GLY . 16466 1 64 . GLY . 16466 1 65 . PRO . 16466 1 66 . TRP . 16466 1 67 . CYS . 16466 1 68 . TYR . 16466 1 69 . THR . 16466 1 70 . THR . 16466 1 71 . ASN . 16466 1 72 . PRO . 16466 1 73 . ARG . 16466 1 74 . LYS . 16466 1 75 . LEU . 16466 1 76 . TYR . 16466 1 77 . ASP . 16466 1 78 . TYR . 16466 1 79 . CYS . 16466 1 80 . ASP . 16466 1 81 . VAL . 16466 1 82 . PRO . 16466 1 83 . GLN . 16466 1 84 . CYS . 16466 1 85 . ALA . 16466 1 86 . ALA . 16466 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 . SER 1 1 16466 1 . ASN 2 2 16466 1 . ALA 3 3 16466 1 . ASP 4 4 16466 1 . CYS 5 5 16466 1 . MET 6 6 16466 1 . PHE 7 7 16466 1 . GLY 8 8 16466 1 . ASN 9 9 16466 1 . GLY 10 10 16466 1 . LYS 11 11 16466 1 . GLY 12 12 16466 1 . TYR 13 13 16466 1 . ARG 14 14 16466 1 . GLY 15 15 16466 1 . LYS 16 16 16466 1 . ARG 17 17 16466 1 . VAL 18 18 16466 1 . THR 19 19 16466 1 . THR 20 20 16466 1 . VAL 21 21 16466 1 . THR 22 22 16466 1 . GLY 23 23 16466 1 . THR 24 24 16466 1 . PRO 25 25 16466 1 . CYS 26 26 16466 1 . GLN 27 27 16466 1 . ASP 28 28 16466 1 . TRP 29 29 16466 1 . ALA 30 30 16466 1 . ALA 31 31 16466 1 . GLN 32 32 16466 1 . GLU 33 33 16466 1 . PRO 34 34 16466 1 . HIS 35 35 16466 1 . ARG 36 36 16466 1 . HIS 37 37 16466 1 . SER 38 38 16466 1 . ILE 39 39 16466 1 . PHE 40 40 16466 1 . THR 41 41 16466 1 . PRO 42 42 16466 1 . GLU 43 43 16466 1 . THR 44 44 16466 1 . ASN 45 45 16466 1 . PRO 46 46 16466 1 . ARG 47 47 16466 1 . ALA 48 48 16466 1 . GLY 49 49 16466 1 . LEU 50 50 16466 1 . GLU 51 51 16466 1 . LYS 52 52 16466 1 . ASN 53 53 16466 1 . TYR 54 54 16466 1 . CYS 55 55 16466 1 . ARG 56 56 16466 1 . ASN 57 57 16466 1 . PRO 58 58 16466 1 . ASP 59 59 16466 1 . GLY 60 60 16466 1 . ASP 61 61 16466 1 . VAL 62 62 16466 1 . GLY 63 63 16466 1 . GLY 64 64 16466 1 . PRO 65 65 16466 1 . TRP 66 66 16466 1 . CYS 67 67 16466 1 . TYR 68 68 16466 1 . THR 69 69 16466 1 . THR 70 70 16466 1 . ASN 71 71 16466 1 . PRO 72 72 16466 1 . ARG 73 73 16466 1 . LYS 74 74 16466 1 . LEU 75 75 16466 1 . TYR 76 76 16466 1 . ASP 77 77 16466 1 . TYR 78 78 16466 1 . CYS 79 79 16466 1 . ASP 80 80 16466 1 . VAL 81 81 16466 1 . PRO 82 82 16466 1 . GLN 83 83 16466 1 . CYS 84 84 16466 1 . ALA 85 85 16466 1 . ALA 86 86 16466 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 16466 _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 $rK5 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16466 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 16466 _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 $rK5 . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris GS115 (Met+) . . . . . . . . . . . . . . 'not applicable' . . . . . . 16466 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16466 _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 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16466 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16466 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16466 1 4 AMCHA 'natural abundance' . . . . . . 11 . . mM . . . . 16466 1 5 rK5 'natural abundance' . . 1 $rK5 . . 2.2 . . mM . . . . 16466 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 16466 _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 16466 1 pH 5.1 . pH 16466 1 pressure 1 . atm 16466 1 temperature 298 . K 16466 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16466 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16466 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16466 1 refinement 16466 1 'structure solution' 16466 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 16466 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 16466 _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 DRX . 500 . . . 16466 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 16466 _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 . . . . . . . . . . . . . . . . 16466 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16466 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16466 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16466 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16466 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16466 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16466 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 16466 _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 H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1.0 . . . . . . . . . 16466 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 16466 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 16466 _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' . . . 16466 1 2 '2D 1H-1H TOCSY' . . . 16466 1 3 '2D DQF-COSY' . . . 16466 1 4 '2D 1H-1H NOESY' . . . 16466 1 5 '3D HNHA' . . . 16466 1 6 '3D 1H-15N NOESY' . . . 16466 1 7 '3D 1H-15N TOCSY' . . . 16466 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 SER H H 1 8.397 0.000 . 1 . . . . 1 S HN . 16466 1 2 . 1 1 1 1 SER HA H 1 4.250 0.033 . 1 . . . . 1 S HA . 16466 1 3 . 1 1 1 1 SER HB2 H 1 4.777 0.019 . 2 . . . . 1 S HB2 . 16466 1 4 . 1 1 1 1 SER N N 15 123.564 0.122 . 1 . . . . 1 S N . 16466 1 5 . 1 1 2 2 ASN H H 1 8.147 0.002 . 1 . . . . 2 N HN . 16466 1 6 . 1 1 2 2 ASN HA H 1 4.619 0.019 . 1 . . . . 2 N HA . 16466 1 7 . 1 1 2 2 ASN HB2 H 1 2.661 0.045 . 2 . . . . 2 N HB2 . 16466 1 8 . 1 1 2 2 ASN HD21 H 1 6.878 0.004 . 2 . . . . 2 N HD21 . 16466 1 9 . 1 1 2 2 ASN HD22 H 1 7.519 0.001 . 2 . . . . 2 N HD22 . 16466 1 10 . 1 1 2 2 ASN N N 15 117.923 0.165 . 1 . . . . 2 N N . 16466 1 11 . 1 1 2 2 ASN ND2 N 15 112.241 0.120 . 1 . . . . 2 N ND2 . 16466 1 12 . 1 1 3 3 ALA H H 1 8.340 0.001 . 1 . . . . 3 A HN . 16466 1 13 . 1 1 3 3 ALA HA H 1 4.234 0.005 . 1 . . . . 3 A HA . 16466 1 14 . 1 1 3 3 ALA HB1 H 1 1.350 0.005 . 1 . . . . 3 A HB . 16466 1 15 . 1 1 3 3 ALA HB2 H 1 1.350 0.005 . 1 . . . . 3 A HB . 16466 1 16 . 1 1 3 3 ALA HB3 H 1 1.350 0.005 . 1 . . . . 3 A HB . 16466 1 17 . 1 1 3 3 ALA N N 15 124.095 0.136 . 1 . . . . 3 A N . 16466 1 18 . 1 1 4 4 ASP H H 1 8.408 0.001 . 1 . . . . 4 D HN . 16466 1 19 . 1 1 4 4 ASP HA H 1 4.825 0.016 . 1 . . . . 4 D HA . 16466 1 20 . 1 1 4 4 ASP HB2 H 1 2.412 0.016 . 2 . . . . 4 D HB2 . 16466 1 21 . 1 1 4 4 ASP HB3 H 1 2.958 0.021 . 2 . . . . 4 D HB3 . 16466 1 22 . 1 1 4 4 ASP N N 15 120.996 0.170 . 1 . . . . 4 D N . 16466 1 23 . 1 1 5 5 CYS H H 1 8.035 0.001 . 1 . . . . 5 C HN . 16466 1 24 . 1 1 5 5 CYS HA H 1 4.947 0.000 . 1 . . . . 5 C HA . 16466 1 25 . 1 1 5 5 CYS HB2 H 1 2.908 0.001 . 2 . . . . 5 C HB2 . 16466 1 26 . 1 1 5 5 CYS N N 15 118.050 0.146 . 1 . . . . 5 C N . 16466 1 27 . 1 1 6 6 MET H H 1 9.169 0.001 . 1 . . . . 6 M HN . 16466 1 28 . 1 1 6 6 MET HA H 1 5.097 0.001 . 1 . . . . 6 M HA . 16466 1 29 . 1 1 6 6 MET HB2 H 1 1.380 0.013 . 2 . . . . 6 M HB2 . 16466 1 30 . 1 1 6 6 MET HB3 H 1 2.103 0.006 . 2 . . . . 6 M HB3 . 16466 1 31 . 1 1 6 6 MET N N 15 117.506 0.006 . 1 . . . . 6 M N . 16466 1 32 . 1 1 7 7 PHE H H 1 9.290 0.002 . 1 . . . . 7 F HN . 16466 1 33 . 1 1 7 7 PHE HA H 1 4.961 0.004 . 1 . . . . 7 F HA . 16466 1 34 . 1 1 7 7 PHE HB2 H 1 2.847 0.001 . 2 . . . . 7 F HB2 . 16466 1 35 . 1 1 7 7 PHE HB3 H 1 3.122 0.004 . 2 . . . . 7 F HB3 . 16466 1 36 . 1 1 7 7 PHE HD1 H 1 7.305 0.016 . 3 . . . . 7 F QD . 16466 1 37 . 1 1 7 7 PHE HD2 H 1 7.305 0.016 . 3 . . . . 7 F QD . 16466 1 38 . 1 1 7 7 PHE HE1 H 1 7.246 0.001 . 3 . . . . 7 F QE . 16466 1 39 . 1 1 7 7 PHE HE2 H 1 7.246 0.001 . 3 . . . . 7 F QE . 16466 1 40 . 1 1 7 7 PHE HZ H 1 7.149 0.001 . 1 . . . . 7 F HZ . 16466 1 41 . 1 1 7 7 PHE N N 15 119.609 0.054 . 1 . . . . 7 F N . 16466 1 42 . 1 1 8 8 GLY H H 1 9.314 0.003 . 1 . . . . 8 G HN . 16466 1 43 . 1 1 8 8 GLY HA2 H 1 3.817 0.001 . . . . . . 8 G HA1 . 16466 1 44 . 1 1 8 8 GLY HA3 H 1 4.038 0.011 . 2 . . . . 8 G HA2 . 16466 1 45 . 1 1 8 8 GLY N N 15 115.285 0.028 . 1 . . . . 8 G N . 16466 1 46 . 1 1 9 9 ASN H H 1 8.563 0.003 . 1 . . . . 9 N HN . 16466 1 47 . 1 1 9 9 ASN HA H 1 4.788 0.002 . 1 . . . . 9 N HA . 16466 1 48 . 1 1 9 9 ASN HB2 H 1 2.828 0.007 . 2 . . . . 9 N HB2 . 16466 1 49 . 1 1 9 9 ASN HB3 H 1 3.044 0.006 . 2 . . . . 9 N HB3 . 16466 1 50 . 1 1 9 9 ASN HD21 H 1 6.825 0.001 . 2 . . . . 9 N HD21 . 16466 1 51 . 1 1 9 9 ASN HD22 H 1 6.878 0.001 . 2 . . . . 9 N HD22 . 16466 1 52 . 1 1 9 9 ASN N N 15 121.190 0.035 . 1 . . . . 9 N N . 16466 1 53 . 1 1 9 9 ASN ND2 N 15 109.608 0.035 . 1 . . . . 9 N ND2 . 16466 1 54 . 1 1 10 10 GLY H H 1 8.650 0.002 . 1 . . . . 10 G HN . 16466 1 55 . 1 1 10 10 GLY HA2 H 1 3.972 0.010 . . . . . . 10 G HA1 . 16466 1 56 . 1 1 10 10 GLY HA3 H 1 4.244 0.000 . 2 . . . . 10 G HA2 . 16466 1 57 . 1 1 10 10 GLY N N 15 104.975 0.034 . 1 . . . . 10 G N . 16466 1 58 . 1 1 11 11 LYS H H 1 8.616 0.001 . 1 . . . . 11 K HN . 16466 1 59 . 1 1 11 11 LYS HA H 1 4.400 0.001 . 1 . . . . 11 K HA . 16466 1 60 . 1 1 11 11 LYS HB2 H 1 1.932 0.001 . 2 . . . . 11 K HB2 . 16466 1 61 . 1 1 11 11 LYS HD2 H 1 1.777 0.001 . 2 . . . . 11 K HD2 . 16466 1 62 . 1 1 11 11 LYS HG2 H 1 1.645 0.023 . 2 . . . . 11 K HG2 . 16466 1 63 . 1 1 11 11 LYS N N 15 124.787 0.146 . 1 . . . . 11 K N . 16466 1 64 . 1 1 12 12 GLY H H 1 8.674 0.001 . 1 . . . . 12 G HN . 16466 1 65 . 1 1 12 12 GLY HA2 H 1 3.717 0.005 . . . . . . 12 G HA1 . 16466 1 66 . 1 1 12 12 GLY HA3 H 1 4.254 0.001 . 2 . . . . 12 G HA2 . 16466 1 67 . 1 1 12 12 GLY N N 15 102.671 0.163 . 1 . . . . 12 G N . 16466 1 68 . 1 1 13 13 TYR H H 1 7.632 0.001 . 1 . . . . 13 Y HN . 16466 1 69 . 1 1 13 13 TYR HA H 1 4.456 0.001 . 1 . . . . 13 Y HA . 16466 1 70 . 1 1 13 13 TYR HB2 H 1 3.357 0.274 . 2 . . . . 13 Y HB2 . 16466 1 71 . 1 1 13 13 TYR HB3 H 1 3.192 0.047 . 2 . . . . 13 Y HB3 . 16466 1 72 . 1 1 13 13 TYR HD1 H 1 7.250 0.012 . 3 . . . . 13 Y QD . 16466 1 73 . 1 1 13 13 TYR HD2 H 1 7.250 0.012 . 3 . . . . 13 Y QD . 16466 1 74 . 1 1 13 13 TYR HE1 H 1 6.896 0.014 . 3 . . . . 13 Y QE . 16466 1 75 . 1 1 13 13 TYR HE2 H 1 6.896 0.014 . 3 . . . . 13 Y QE . 16466 1 76 . 1 1 13 13 TYR N N 15 120.588 0.161 . 1 . . . . 13 Y N . 16466 1 77 . 1 1 14 14 ARG H H 1 9.249 0.002 . 1 . . . . 14 R HN . 16466 1 78 . 1 1 14 14 ARG HA H 1 4.109 0.006 . 1 . . . . 14 R HA . 16466 1 79 . 1 1 14 14 ARG HB2 H 1 1.954 0.005 . 2 . . . . 14 R HB2 . 16466 1 80 . 1 1 14 14 ARG HE H 1 6.906 0.003 . 1 . . . . 14 R HE . 16466 1 81 . 1 1 14 14 ARG HG2 H 1 1.490 0.023 . 2 . . . . 14 R HG2 . 16466 1 82 . 1 1 14 14 ARG N N 15 131.346 0.029 . 1 . . . . 14 R N . 16466 1 83 . 1 1 14 14 ARG NE N 15 104.870 0.066 . 1 . . . . 14 R NE . 16466 1 84 . 1 1 15 15 GLY H H 1 4.280 0.006 . 1 . . . . 15 G HN . 16466 1 85 . 1 1 15 15 GLY HA2 H 1 3.509 0.025 . . . . . . 15 G HA1 . 16466 1 86 . 1 1 15 15 GLY HA3 H 1 3.709 0.010 . 2 . . . . 15 G HA2 . 16466 1 87 . 1 1 15 15 GLY N N 15 104.876 0.029 . 1 . . . . 15 G N . 16466 1 88 . 1 1 16 16 LYS H H 1 8.781 0.000 . 1 . . . . 16 K HN . 16466 1 89 . 1 1 16 16 LYS HA H 1 4.167 0.011 . 1 . . . . 16 K HA . 16466 1 90 . 1 1 16 16 LYS HB2 H 1 1.187 0.001 . 2 . . . . 16 K HB2 . 16466 1 91 . 1 1 16 16 LYS HB3 H 1 2.036 0.001 . 2 . . . . 16 K HB3 . 16466 1 92 . 1 1 16 16 LYS HD2 H 1 0.698 0.006 . 2 . . . . 16 K HD2 . 16466 1 93 . 1 1 16 16 LYS HE2 H 1 2.926 0.031 . 2 . . . . 16 K HE2 . 16466 1 94 . 1 1 16 16 LYS HG2 H 1 1.486 0.001 . 2 . . . . 16 K HG2 . 16466 1 95 . 1 1 16 16 LYS N N 15 116.399 0.008 . 1 . . . . 16 K N . 16466 1 96 . 1 1 17 17 ARG H H 1 7.493 0.000 . 1 . . . . 17 R HN . 16466 1 97 . 1 1 17 17 ARG HA H 1 4.360 0.000 . 1 . . . . 17 R HA . 16466 1 98 . 1 1 17 17 ARG HB2 H 1 1.791 0.000 . 2 . . . . 17 R HB2 . 16466 1 99 . 1 1 17 17 ARG HB3 H 1 2.093 0.003 . 2 . . . . 17 R HB3 . 16466 1 100 . 1 1 17 17 ARG HD2 H 1 3.545 0.011 . 2 . . . . 17 R HD2 . 16466 1 101 . 1 1 17 17 ARG HD3 H 1 4.159 0.005 . 2 . . . . 17 R HD3 . 16466 1 102 . 1 1 17 17 ARG HE H 1 8.336 0.004 . 1 . . . . 17 R HE . 16466 1 103 . 1 1 17 17 ARG HG2 H 1 1.282 0.011 . 2 . . . . 17 R HG2 . 16466 1 104 . 1 1 17 17 ARG N N 15 121.452 0.009 . 1 . . . . 17 R N . 16466 1 105 . 1 1 17 17 ARG NE N 15 118.997 0.160 . 1 . . . . 17 R NE . 16466 1 106 . 1 1 18 18 VAL H H 1 8.298 0.000 . 1 . . . . 18 V HN . 16466 1 107 . 1 1 18 18 VAL HA H 1 5.005 0.001 . 1 . . . . 18 V HA . 16466 1 108 . 1 1 18 18 VAL HB H 1 2.721 0.006 . 1 . . . . 18 V HB . 16466 1 109 . 1 1 18 18 VAL HG11 H 1 0.908 0.004 . . . . . . 18 V QG1 . 16466 1 110 . 1 1 18 18 VAL HG12 H 1 0.908 0.004 . . . . . . 18 V QG1 . 16466 1 111 . 1 1 18 18 VAL HG13 H 1 0.908 0.004 . . . . . . 18 V QG1 . 16466 1 112 . 1 1 18 18 VAL HG21 H 1 0.978 0.019 . . . . . . 18 V QG2 . 16466 1 113 . 1 1 18 18 VAL HG22 H 1 0.978 0.019 . . . . . . 18 V QG2 . 16466 1 114 . 1 1 18 18 VAL HG23 H 1 0.978 0.019 . . . . . . 18 V QG2 . 16466 1 115 . 1 1 18 18 VAL N N 15 113.240 0.078 . 1 . . . . 18 V N . 16466 1 116 . 1 1 19 19 THR H H 1 7.209 0.000 . 1 . . . . 19 T HN . 16466 1 117 . 1 1 19 19 THR HA H 1 5.101 0.004 . 1 . . . . 19 T HA . 16466 1 118 . 1 1 19 19 THR HB H 1 3.823 0.013 . 1 . . . . 19 T HB . 16466 1 119 . 1 1 19 19 THR HG21 H 1 1.073 0.011 . . . . . . 19 T QG2 . 16466 1 120 . 1 1 19 19 THR HG22 H 1 1.073 0.011 . . . . . . 19 T QG2 . 16466 1 121 . 1 1 19 19 THR HG23 H 1 1.073 0.011 . . . . . . 19 T QG2 . 16466 1 122 . 1 1 19 19 THR N N 15 111.368 0.074 . 1 . . . . 19 T N . 16466 1 123 . 1 1 20 20 THR H H 1 8.518 0.004 . 1 . . . . 20 T HN . 16466 1 124 . 1 1 20 20 THR HA H 1 4.605 0.002 . 1 . . . . 20 T HA . 16466 1 125 . 1 1 20 20 THR HB H 1 3.889 0.020 . 1 . . . . 20 T HB . 16466 1 126 . 1 1 20 20 THR HG21 H 1 1.194 0.003 . . . . . . 20 T QG2 . 16466 1 127 . 1 1 20 20 THR HG22 H 1 1.194 0.003 . . . . . . 20 T QG2 . 16466 1 128 . 1 1 20 20 THR HG23 H 1 1.194 0.003 . . . . . . 20 T QG2 . 16466 1 129 . 1 1 20 20 THR N N 15 110.279 0.058 . 1 . . . . 20 T N . 16466 1 130 . 1 1 21 21 VAL H H 1 9.180 0.001 . 1 . . . . 21 V HN . 16466 1 131 . 1 1 21 21 VAL HA H 1 4.049 0.000 . 1 . . . . 21 V HA . 16466 1 132 . 1 1 21 21 VAL HB H 1 2.094 0.007 . 1 . . . . 21 V HB . 16466 1 133 . 1 1 21 21 VAL HG11 H 1 1.005 0.002 . . . . . . 21 V QG1 . 16466 1 134 . 1 1 21 21 VAL HG12 H 1 1.005 0.002 . . . . . . 21 V QG1 . 16466 1 135 . 1 1 21 21 VAL HG13 H 1 1.005 0.002 . . . . . . 21 V QG1 . 16466 1 136 . 1 1 21 21 VAL HG21 H 1 1.124 0.097 . . . . . . 21 V QG2 . 16466 1 137 . 1 1 21 21 VAL HG22 H 1 1.124 0.097 . . . . . . 21 V QG2 . 16466 1 138 . 1 1 21 21 VAL HG23 H 1 1.124 0.097 . . . . . . 21 V QG2 . 16466 1 139 . 1 1 21 21 VAL N N 15 116.629 0.074 . 1 . . . . 21 V N . 16466 1 140 . 1 1 22 22 THR H H 1 7.376 0.004 . 1 . . . . 22 T HN . 16466 1 141 . 1 1 22 22 THR HA H 1 4.521 0.025 . 1 . . . . 22 T HA . 16466 1 142 . 1 1 22 22 THR HG21 H 1 1.252 0.015 . . . . . . 22 T QG2 . 16466 1 143 . 1 1 22 22 THR HG22 H 1 1.252 0.015 . . . . . . 22 T QG2 . 16466 1 144 . 1 1 22 22 THR HG23 H 1 1.252 0.015 . . . . . . 22 T QG2 . 16466 1 145 . 1 1 22 22 THR N N 15 108.221 0.002 . 1 . . . . 22 T N . 16466 1 146 . 1 1 23 23 GLY H H 1 8.345 0.001 . 1 . . . . 23 G HN . 16466 1 147 . 1 1 23 23 GLY HA2 H 1 3.609 0.001 . . . . . . 23 G HA1 . 16466 1 148 . 1 1 23 23 GLY HA3 H 1 4.360 0.018 . 2 . . . . 23 G HA2 . 16466 1 149 . 1 1 23 23 GLY N N 15 110.656 0.129 . 1 . . . . 23 G N . 16466 1 150 . 1 1 24 24 THR H H 1 7.330 0.001 . 1 . . . . 24 T HN . 16466 1 151 . 1 1 24 24 THR HA H 1 4.419 0.012 . 1 . . . . 24 T HA . 16466 1 152 . 1 1 24 24 THR HB H 1 3.911 0.003 . 1 . . . . 24 T HB . 16466 1 153 . 1 1 24 24 THR HG21 H 1 1.383 0.003 . . . . . . 24 T QG2 . 16466 1 154 . 1 1 24 24 THR HG22 H 1 1.383 0.003 . . . . . . 24 T QG2 . 16466 1 155 . 1 1 24 24 THR HG23 H 1 1.383 0.003 . . . . . . 24 T QG2 . 16466 1 156 . 1 1 24 24 THR N N 15 119.053 0.148 . 1 . . . . 24 T N . 16466 1 157 . 1 1 25 25 PRO HA H 1 4.601 0.000 . 1 . . . . 25 P HA . 16466 1 158 . 1 1 25 25 PRO HB2 H 1 2.292 0.296 . 2 . . . . 25 P HB2 . 16466 1 159 . 1 1 25 25 PRO HB3 H 1 2.507 0.003 . 2 . . . . 25 P HB3 . 16466 1 160 . 1 1 25 25 PRO HG2 H 1 1.907 0.001 . 2 . . . . 25 P HG2 . 16466 1 161 . 1 1 26 26 CYS H H 1 8.451 0.002 . 1 . . . . 26 C HN . 16466 1 162 . 1 1 26 26 CYS HA H 1 4.715 0.017 . 1 . . . . 26 C HA . 16466 1 163 . 1 1 26 26 CYS HB2 H 1 2.716 0.001 . 2 . . . . 26 C HB2 . 16466 1 164 . 1 1 26 26 CYS HB3 H 1 3.078 0.001 . 2 . . . . 26 C HB3 . 16466 1 165 . 1 1 26 26 CYS N N 15 123.739 0.083 . 1 . . . . 26 C N . 16466 1 166 . 1 1 27 27 GLN H H 1 9.557 0.004 . 1 . . . . 27 Q HN . 16466 1 167 . 1 1 27 27 GLN HA H 1 3.946 0.006 . 1 . . . . 27 Q HA . 16466 1 168 . 1 1 27 27 GLN HB2 H 1 1.224 0.005 . 2 . . . . 27 Q HB2 . 16466 1 169 . 1 1 27 27 GLN HB3 H 1 1.632 0.012 . 2 . . . . 27 Q HB3 . 16466 1 170 . 1 1 27 27 GLN HE21 H 1 5.861 0.002 . 2 . . . . 27 Q HE21 . 16466 1 171 . 1 1 27 27 GLN HE22 H 1 7.325 0.008 . 2 . . . . 27 Q HE22 . 16466 1 172 . 1 1 27 27 GLN HG2 H 1 2.099 0.200 . 2 . . . . 27 Q HG2 . 16466 1 173 . 1 1 27 27 GLN HG3 H 1 2.605 0.028 . 2 . . . . 27 Q HG3 . 16466 1 174 . 1 1 27 27 GLN N N 15 126.620 0.158 . 1 . . . . 27 Q N . 16466 1 175 . 1 1 27 27 GLN NE2 N 15 108.239 0.040 . 1 . . . . 27 Q NE2 . 16466 1 176 . 1 1 28 28 ASP H H 1 8.849 0.002 . 1 . . . . 28 D HN . 16466 1 177 . 1 1 28 28 ASP HA H 1 4.419 0.003 . 1 . . . . 28 D HA . 16466 1 178 . 1 1 28 28 ASP HB2 H 1 2.534 0.003 . 2 . . . . 28 D HB2 . 16466 1 179 . 1 1 28 28 ASP HB3 H 1 2.581 0.013 . 2 . . . . 28 D HB3 . 16466 1 180 . 1 1 28 28 ASP N N 15 126.815 0.178 . 1 . . . . 28 D N . 16466 1 181 . 1 1 29 29 TRP H H 1 7.982 0.002 . 1 . . . . 29 W HN . 16466 1 182 . 1 1 29 29 TRP HA H 1 4.198 0.037 . 1 . . . . 29 W HA . 16466 1 183 . 1 1 29 29 TRP HB2 H 1 1.265 0.021 . 2 . . . . 29 W HB2 . 16466 1 184 . 1 1 29 29 TRP HB3 H 1 2.931 0.003 . 2 . . . . 29 W HB3 . 16466 1 185 . 1 1 29 29 TRP HD1 H 1 7.245 0.008 . 1 . . . . 29 W HD1 . 16466 1 186 . 1 1 29 29 TRP HE1 H 1 11.918 0.001 . 1 . . . . 29 W HE1 . 16466 1 187 . 1 1 29 29 TRP HE3 H 1 8.264 0.003 . 1 . . . . 29 W HE3 . 16466 1 188 . 1 1 29 29 TRP HH2 H 1 5.159 0.003 . 1 . . . . 29 W HH2 . 16466 1 189 . 1 1 29 29 TRP HZ2 H 1 7.633 0.003 . 1 . . . . 29 W HZ2 . 16466 1 190 . 1 1 29 29 TRP HZ3 H 1 6.896 0.003 . 1 . . . . 29 W HZ3 . 16466 1 191 . 1 1 29 29 TRP N N 15 123.876 0.104 . 1 . . . . 29 W N . 16466 1 192 . 1 1 29 29 TRP NE1 N 15 132.638 0.042 . 1 . . . . 29 W NE1 . 16466 1 193 . 1 1 30 30 ALA H H 1 9.098 0.001 . 1 . . . . 30 A HN . 16466 1 194 . 1 1 30 30 ALA HA H 1 4.334 0.011 . 1 . . . . 30 A HA . 16466 1 195 . 1 1 30 30 ALA HB1 H 1 1.570 0.003 . . . . . . 30 A QB . 16466 1 196 . 1 1 30 30 ALA HB2 H 1 1.570 0.003 . . . . . . 30 A QB . 16466 1 197 . 1 1 30 30 ALA HB3 H 1 1.570 0.003 . . . . . . 30 A QB . 16466 1 198 . 1 1 30 30 ALA N N 15 114.831 0.096 . 1 . . . . 30 A N . 16466 1 199 . 1 1 31 31 ALA H H 1 7.855 0.001 . 1 . . . . 31 A HN . 16466 1 200 . 1 1 31 31 ALA HA H 1 4.604 0.001 . 1 . . . . 31 A HA . 16466 1 201 . 1 1 31 31 ALA HB1 H 1 1.761 0.002 . . . . . . 31 A QB . 16466 1 202 . 1 1 31 31 ALA HB2 H 1 1.761 0.002 . . . . . . 31 A QB . 16466 1 203 . 1 1 31 31 ALA HB3 H 1 1.761 0.002 . . . . . . 31 A QB . 16466 1 204 . 1 1 31 31 ALA N N 15 119.366 0.132 . 1 . . . . 31 A N . 16466 1 205 . 1 1 32 32 GLN H H 1 6.836 0.001 . 1 . . . . 32 Q HN . 16466 1 206 . 1 1 32 32 GLN HA H 1 4.254 0.005 . 1 . . . . 32 Q HA . 16466 1 207 . 1 1 32 32 GLN HB2 H 1 1.710 0.043 . 2 . . . . 32 Q HB2 . 16466 1 208 . 1 1 32 32 GLN HB3 H 1 1.854 0.008 . 2 . . . . 32 Q HB3 . 16466 1 209 . 1 1 32 32 GLN HE21 H 1 6.630 0.001 . 2 . . . . 32 Q HE21 . 16466 1 210 . 1 1 32 32 GLN HE22 H 1 7.652 0.006 . 2 . . . . 32 Q HE22 . 16466 1 211 . 1 1 32 32 GLN HG2 H 1 2.085 0.006 . 2 . . . . 32 Q HG2 . 16466 1 212 . 1 1 32 32 GLN HG3 H 1 2.181 0.034 . 2 . . . . 32 Q HG3 . 16466 1 213 . 1 1 32 32 GLN N N 15 115.145 0.128 . 1 . . . . 32 Q N . 16466 1 214 . 1 1 32 32 GLN NE2 N 15 113.445 0.037 . 1 . . . . 32 Q NE2 . 16466 1 215 . 1 1 33 33 GLU H H 1 8.729 0.000 . 1 . . . . 33 E HN . 16466 1 216 . 1 1 33 33 GLU HA H 1 4.464 0.009 . 1 . . . . 33 E HA . 16466 1 217 . 1 1 33 33 GLU HB2 H 1 1.443 0.008 . 2 . . . . 33 E HB2 . 16466 1 218 . 1 1 33 33 GLU HB3 H 1 2.088 0.008 . 2 . . . . 33 E HB3 . 16466 1 219 . 1 1 33 33 GLU HG2 H 1 2.348 0.005 . 2 . . . . 33 E HG2 . 16466 1 220 . 1 1 33 33 GLU HG3 H 1 2.683 0.005 . 2 . . . . 33 E HG3 . 16466 1 221 . 1 1 33 33 GLU N N 15 118.546 0.126 . 1 . . . . 33 E N . 16466 1 222 . 1 1 34 34 PRO HA H 1 4.507 0.006 . 1 . . . . 34 P HA . 16466 1 223 . 1 1 34 34 PRO HB2 H 1 2.403 0.003 . 2 . . . . 34 P HB2 . 16466 1 224 . 1 1 34 34 PRO HD2 H 1 3.339 0.003 . 2 . . . . 34 P HD2 . 16466 1 225 . 1 1 34 34 PRO HG2 H 1 1.821 0.006 . 2 . . . . 34 P HG2 . 16466 1 226 . 1 1 35 35 HIS H H 1 9.736 0.004 . 1 . . . . 35 H HN . 16466 1 227 . 1 1 35 35 HIS HA H 1 4.861 0.024 . 1 . . . . 35 H HA . 16466 1 228 . 1 1 35 35 HIS HB2 H 1 2.917 0.008 . 2 . . . . 35 H HB2 . 16466 1 229 . 1 1 35 35 HIS HB3 H 1 3.366 0.013 . 2 . . . . 35 H HB3 . 16466 1 230 . 1 1 35 35 HIS N N 15 117.871 0.031 . 1 . . . . 35 H N . 16466 1 231 . 1 1 36 36 ARG H H 1 9.255 0.004 . 1 . . . . 36 R HN . 16466 1 232 . 1 1 36 36 ARG HA H 1 4.368 0.001 . 1 . . . . 36 R HA . 16466 1 233 . 1 1 36 36 ARG HD2 H 1 3.840 0.033 . 2 . . . . 36 R HD2 . 16466 1 234 . 1 1 36 36 ARG N N 15 119.886 0.010 . 1 . . . . 36 R N . 16466 1 235 . 1 1 37 37 HIS H H 1 8.487 0.004 . 1 . . . . 37 H HN . 16466 1 236 . 1 1 37 37 HIS HA H 1 4.969 0.000 . 1 . . . . 37 H HA . 16466 1 237 . 1 1 37 37 HIS HB2 H 1 2.765 0.002 . 2 . . . . 37 H HB2 . 16466 1 238 . 1 1 37 37 HIS HB3 H 1 3.071 0.001 . 2 . . . . 37 H HB3 . 16466 1 239 . 1 1 37 37 HIS HD1 H 1 11.580 0.001 . 1 . . . . 37 H HD1 . 16466 1 240 . 1 1 37 37 HIS HD2 H 1 7.104 0.001 . 1 . . . . 37 H HD2 . 16466 1 241 . 1 1 37 37 HIS HE1 H 1 9.555 0.008 . 1 . . . . 37 H HE1 . 16466 1 242 . 1 1 37 37 HIS N N 15 118.654 0.124 . 1 . . . . 37 H N . 16466 1 243 . 1 1 37 37 HIS ND1 N 15 103.266 0.008 . 1 . . . . 37 H ND1 . 16466 1 244 . 1 1 38 38 SER H H 1 8.609 0.001 . 1 . . . . 38 S HN . 16466 1 245 . 1 1 38 38 SER HA H 1 4.516 0.023 . 1 . . . . 38 S HA . 16466 1 246 . 1 1 38 38 SER HB2 H 1 1.826 0.006 . 2 . . . . 38 S HB2 . 16466 1 247 . 1 1 38 38 SER HB3 H 1 3.284 0.001 . 2 . . . . 38 S HB3 . 16466 1 248 . 1 1 38 38 SER N N 15 126.261 0.030 . 1 . . . . 38 S N . 16466 1 249 . 1 1 39 39 ILE H H 1 8.191 0.014 . 1 . . . . 39 I HN . 16466 1 250 . 1 1 39 39 ILE HA H 1 5.197 0.013 . 1 . . . . 39 I HA . 16466 1 251 . 1 1 39 39 ILE HB H 1 2.259 0.003 . 1 . . . . 39 I HB . 16466 1 252 . 1 1 39 39 ILE HD11 H 1 0.863 0.003 . . . . . . 39 I QD1 . 16466 1 253 . 1 1 39 39 ILE HD12 H 1 0.863 0.003 . . . . . . 39 I QD1 . 16466 1 254 . 1 1 39 39 ILE HD13 H 1 0.863 0.003 . . . . . . 39 I QD1 . 16466 1 255 . 1 1 39 39 ILE HG12 H 1 0.898 0.001 . 2 . . . . 39 I HG12 . 16466 1 256 . 1 1 39 39 ILE HG21 H 1 1.348 0.017 . . . . . . 39 I QG2 . 16466 1 257 . 1 1 39 39 ILE HG22 H 1 1.348 0.017 . . . . . . 39 I QG2 . 16466 1 258 . 1 1 39 39 ILE HG23 H 1 1.348 0.017 . . . . . . 39 I QG2 . 16466 1 259 . 1 1 39 39 ILE N N 15 106.468 0.129 . 1 . . . . 39 I N . 16466 1 260 . 1 1 40 40 PHE H H 1 8.158 0.007 . 1 . . . . 40 F HN . 16466 1 261 . 1 1 40 40 PHE HA H 1 4.099 0.005 . 1 . . . . 40 F HA . 16466 1 262 . 1 1 40 40 PHE HB2 H 1 3.413 0.004 . 2 . . . . 40 F HB2 . 16466 1 263 . 1 1 40 40 PHE HB3 H 1 4.360 0.009 . 2 . . . . 40 F HB3 . 16466 1 264 . 1 1 40 40 PHE HD1 H 1 7.377 0.015 . 3 . . . . 40 F QD . 16466 1 265 . 1 1 40 40 PHE HD2 H 1 7.377 0.015 . 3 . . . . 40 F QD . 16466 1 266 . 1 1 40 40 PHE HE1 H 1 7.442 0.003 . 3 . . . . 40 F QE . 16466 1 267 . 1 1 40 40 PHE HE2 H 1 7.442 0.003 . 3 . . . . 40 F QE . 16466 1 268 . 1 1 40 40 PHE HZ H 1 7.392 0.003 . 1 . . . . 40 F HZ . 16466 1 269 . 1 1 40 40 PHE N N 15 116.320 0.149 . 1 . . . . 40 F N . 16466 1 270 . 1 1 41 41 THR H H 1 7.254 0.005 . 1 . . . . 41 T HN . 16466 1 271 . 1 1 41 41 THR HA H 1 4.503 0.001 . 1 . . . . 41 T HA . 16466 1 272 . 1 1 41 41 THR HB H 1 3.383 0.014 . 1 . . . . 41 T HB . 16466 1 273 . 1 1 41 41 THR N N 15 113.915 0.014 . 1 . . . . 41 T N . 16466 1 274 . 1 1 42 42 PRO HA H 1 4.166 0.092 . 1 . . . . 42 P HA . 16466 1 275 . 1 1 42 42 PRO HB2 H 1 2.328 0.093 . 2 . . . . 42 P HB2 . 16466 1 276 . 1 1 42 42 PRO HB3 H 1 2.326 0.073 . 2 . . . . 42 P HB3 . 16466 1 277 . 1 1 42 42 PRO HD2 H 1 2.554 0.013 . 2 . . . . 42 P HD2 . 16466 1 278 . 1 1 42 42 PRO HD3 H 1 3.725 0.007 . 2 . . . . 42 P HD3 . 16466 1 279 . 1 1 42 42 PRO HG2 H 1 1.758 0.003 . 2 . . . . 42 P HG2 . 16466 1 280 . 1 1 43 43 GLU H H 1 7.824 0.004 . 1 . . . . 43 E HN . 16466 1 281 . 1 1 43 43 GLU HA H 1 4.161 0.006 . 1 . . . . 43 E HA . 16466 1 282 . 1 1 43 43 GLU HB2 H 1 1.992 0.006 . 2 . . . . 43 E HB2 . 16466 1 283 . 1 1 43 43 GLU HB3 H 1 2.284 0.003 . 2 . . . . 43 E HB3 . 16466 1 284 . 1 1 43 43 GLU N N 15 112.032 0.121 . 1 . . . . 43 E N . 16466 1 285 . 1 1 44 44 THR H H 1 7.859 0.006 . 1 . . . . 44 T HN . 16466 1 286 . 1 1 44 44 THR HA H 1 4.213 0.008 . 1 . . . . 44 T HA . 16466 1 287 . 1 1 44 44 THR N N 15 109.971 0.091 . 1 . . . . 44 T N . 16466 1 288 . 1 1 45 45 ASN H H 1 7.828 0.004 . 1 . . . . 45 N HN . 16466 1 289 . 1 1 45 45 ASN HA H 1 5.358 0.002 . 1 . . . . 45 N HA . 16466 1 290 . 1 1 45 45 ASN HB2 H 1 2.427 0.001 . 2 . . . . 45 N HB2 . 16466 1 291 . 1 1 45 45 ASN HB3 H 1 2.631 0.004 . 2 . . . . 45 N HB3 . 16466 1 292 . 1 1 45 45 ASN HD21 H 1 7.363 0.005 . 2 . . . . 45 N HD21 . 16466 1 293 . 1 1 45 45 ASN HD22 H 1 8.134 0.001 . 2 . . . . 45 N HD22 . 16466 1 294 . 1 1 45 45 ASN N N 15 118.292 0.114 . 1 . . . . 45 N N . 16466 1 295 . 1 1 45 45 ASN ND2 N 15 114.809 0.031 . 1 . . . . 45 N ND2 . 16466 1 296 . 1 1 46 46 PRO HD2 H 1 3.321 0.000 . 2 . . . . 46 P HD2 . 16466 1 297 . 1 1 46 46 PRO HD3 H 1 3.594 0.002 . 2 . . . . 46 P HD3 . 16466 1 298 . 1 1 46 46 PRO HG2 H 1 1.578 0.375 . 2 . . . . 46 P HG2 . 16466 1 299 . 1 1 47 47 ARG H H 1 8.778 0.001 . 1 . . . . 47 R HN . 16466 1 300 . 1 1 47 47 ARG HA H 1 4.594 0.006 . 1 . . . . 47 R HA . 16466 1 301 . 1 1 47 47 ARG HB2 H 1 1.752 0.001 . 2 . . . . 47 R HB2 . 16466 1 302 . 1 1 47 47 ARG HB3 H 1 2.100 0.005 . 2 . . . . 47 R HB3 . 16466 1 303 . 1 1 47 47 ARG HD2 H 1 3.218 0.003 . 2 . . . . 47 R HD2 . 16466 1 304 . 1 1 47 47 ARG HD3 H 1 4.788 0.004 . 2 . . . . 47 R HD3 . 16466 1 305 . 1 1 47 47 ARG HE H 1 7.297 0.001 . 1 . . . . 47 R HE . 16466 1 306 . 1 1 47 47 ARG HG2 H 1 1.584 0.032 . 2 . . . . 47 R HG2 . 16466 1 307 . 1 1 47 47 ARG N N 15 117.742 0.128 . 1 . . . . 47 R N . 16466 1 308 . 1 1 47 47 ARG NE N 15 116.961 0.037 . 1 . . . . 47 R NE . 16466 1 309 . 1 1 48 48 ALA H H 1 7.139 0.003 . 1 . . . . 48 A HN . 16466 1 310 . 1 1 48 48 ALA HA H 1 4.439 0.002 . 1 . . . . 48 A HA . 16466 1 311 . 1 1 48 48 ALA HB1 H 1 1.342 0.008 . . . . . . 48 A QB . 16466 1 312 . 1 1 48 48 ALA HB2 H 1 1.342 0.008 . . . . . . 48 A QB . 16466 1 313 . 1 1 48 48 ALA HB3 H 1 1.342 0.008 . . . . . . 48 A QB . 16466 1 314 . 1 1 48 48 ALA N N 15 119.525 0.117 . 1 . . . . 48 A N . 16466 1 315 . 1 1 49 49 GLY H H 1 8.256 0.001 . 1 . . . . 49 G HN . 16466 1 316 . 1 1 49 49 GLY HA2 H 1 3.510 0.005 . . . . . . 49 G HA1 . 16466 1 317 . 1 1 49 49 GLY HA3 H 1 3.842 0.001 . 2 . . . . 49 G HA2 . 16466 1 318 . 1 1 49 49 GLY N N 15 108.423 0.132 . 1 . . . . 49 G N . 16466 1 319 . 1 1 50 50 LEU H H 1 9.144 0.001 . 1 . . . . 50 L HN . 16466 1 320 . 1 1 50 50 LEU HA H 1 3.268 0.000 . 1 . . . . 50 L HA . 16466 1 321 . 1 1 50 50 LEU HB2 H 1 0.412 0.003 . 2 . . . . 50 L HB2 . 16466 1 322 . 1 1 50 50 LEU HB3 H 1 1.597 0.001 . 2 . . . . 50 L HB3 . 16466 1 323 . 1 1 50 50 LEU HD11 H 1 -1.089 0.004 . . . . . . 50 L QD1 . 16466 1 324 . 1 1 50 50 LEU HD12 H 1 -1.089 0.004 . . . . . . 50 L QD1 . 16466 1 325 . 1 1 50 50 LEU HD13 H 1 -1.089 0.004 . . . . . . 50 L QD1 . 16466 1 326 . 1 1 50 50 LEU HD21 H 1 0.366 0.005 . . . . . . 50 L QD2 . 16466 1 327 . 1 1 50 50 LEU HD22 H 1 0.366 0.005 . . . . . . 50 L QD2 . 16466 1 328 . 1 1 50 50 LEU HD23 H 1 0.366 0.005 . . . . . . 50 L QD2 . 16466 1 329 . 1 1 50 50 LEU HG H 1 1.083 0.006 . 1 . . . . 50 L HG . 16466 1 330 . 1 1 50 50 LEU N N 15 121.605 0.007 . 1 . . . . 50 L N . 16466 1 331 . 1 1 51 51 GLU H H 1 7.651 0.001 . 1 . . . . 51 E HN . 16466 1 332 . 1 1 51 51 GLU HA H 1 4.504 0.006 . 1 . . . . 51 E HA . 16466 1 333 . 1 1 51 51 GLU HB2 H 1 1.958 0.021 . 2 . . . . 51 E HB2 . 16466 1 334 . 1 1 51 51 GLU HB3 H 1 2.138 0.084 . 2 . . . . 51 E HB3 . 16466 1 335 . 1 1 51 51 GLU N N 15 124.470 0.055 . 1 . . . . 51 E N . 16466 1 336 . 1 1 52 52 LYS H H 1 8.878 0.004 . 1 . . . . 52 K HN . 16466 1 337 . 1 1 52 52 LYS HA H 1 3.618 0.002 . 1 . . . . 52 K HA . 16466 1 338 . 1 1 52 52 LYS HB2 H 1 1.061 0.002 . 2 . . . . 52 K HB2 . 16466 1 339 . 1 1 52 52 LYS HB3 H 1 1.370 0.013 . 2 . . . . 52 K HB3 . 16466 1 340 . 1 1 52 52 LYS HG2 H 1 1.628 0.006 . 2 . . . . 52 K HG2 . 16466 1 341 . 1 1 52 52 LYS N N 15 118.010 0.062 . 1 . . . . 52 K N . 16466 1 342 . 1 1 53 53 ASN H H 1 7.874 0.001 . 1 . . . . 53 N HN . 16466 1 343 . 1 1 53 53 ASN HA H 1 4.574 0.001 . 1 . . . . 53 N HA . 16466 1 344 . 1 1 53 53 ASN HB2 H 1 2.258 0.003 . 2 . . . . 53 N HB2 . 16466 1 345 . 1 1 53 53 ASN HB3 H 1 2.942 0.008 . 2 . . . . 53 N HB3 . 16466 1 346 . 1 1 53 53 ASN HD21 H 1 6.576 0.001 . 2 . . . . 53 N HD21 . 16466 1 347 . 1 1 53 53 ASN HD22 H 1 7.529 0.003 . 2 . . . . 53 N HD22 . 16466 1 348 . 1 1 53 53 ASN N N 15 122.833 0.002 . 1 . . . . 53 N N . 16466 1 349 . 1 1 53 53 ASN ND2 N 15 107.859 0.121 . 1 . . . . 53 N ND2 . 16466 1 350 . 1 1 54 54 TYR H H 1 7.425 0.001 . 1 . . . . 54 Y HN . 16466 1 351 . 1 1 54 54 TYR HA H 1 4.992 0.006 . 1 . . . . 54 Y HA . 16466 1 352 . 1 1 54 54 TYR HB2 H 1 2.726 0.003 . 2 . . . . 54 Y HB2 . 16466 1 353 . 1 1 54 54 TYR HB3 H 1 3.322 0.025 . 2 . . . . 54 Y HB3 . 16466 1 354 . 1 1 54 54 TYR HD1 H 1 7.032 0.001 . 3 . . . . 54 Y QD . 16466 1 355 . 1 1 54 54 TYR HD2 H 1 7.032 0.001 . 3 . . . . 54 Y QD . 16466 1 356 . 1 1 54 54 TYR HE1 H 1 6.710 0.016 . 3 . . . . 54 Y QE . 16466 1 357 . 1 1 54 54 TYR HE2 H 1 6.710 0.016 . 3 . . . . 54 Y QE . 16466 1 358 . 1 1 54 54 TYR N N 15 112.865 0.017 . 1 . . . . 54 Y N . 16466 1 359 . 1 1 55 55 CYS H H 1 8.917 0.001 . 1 . . . . 55 C HN . 16466 1 360 . 1 1 55 55 CYS HA H 1 4.488 0.013 . 1 . . . . 55 C HA . 16466 1 361 . 1 1 55 55 CYS HB2 H 1 2.395 0.003 . 2 . . . . 55 C HB2 . 16466 1 362 . 1 1 55 55 CYS HB3 H 1 3.380 0.012 . 2 . . . . 55 C HB3 . 16466 1 363 . 1 1 55 55 CYS N N 15 118.745 0.163 . 1 . . . . 55 C N . 16466 1 364 . 1 1 56 56 ARG H H 1 9.470 0.000 . 1 . . . . 56 R HN . 16466 1 365 . 1 1 56 56 ARG HA H 1 4.862 0.015 . 1 . . . . 56 R HA . 16466 1 366 . 1 1 56 56 ARG HB2 H 1 1.317 0.013 . 2 . . . . 56 R HB2 . 16466 1 367 . 1 1 56 56 ARG HD2 H 1 3.282 0.003 . 2 . . . . 56 R HD2 . 16466 1 368 . 1 1 56 56 ARG HD3 H 1 3.279 0.009 . 2 . . . . 56 R HD3 . 16466 1 369 . 1 1 56 56 ARG HE H 1 7.216 0.001 . 1 . . . . 56 R HE . 16466 1 370 . 1 1 56 56 ARG HG2 H 1 1.824 0.008 . 2 . . . . 56 R HG2 . 16466 1 371 . 1 1 56 56 ARG HG3 H 1 1.801 0.049 . 2 . . . . 56 R HG3 . 16466 1 372 . 1 1 56 56 ARG N N 15 123.525 0.007 . 1 . . . . 56 R N . 16466 1 373 . 1 1 56 56 ARG NE N 15 117.383 0.004 . 1 . . . . 56 R NE . 16466 1 374 . 1 1 57 57 ASN H H 1 8.417 0.003 . 1 . . . . 57 N HN . 16466 1 375 . 1 1 57 57 ASN HA H 1 5.540 0.003 . 1 . . . . 57 N HA . 16466 1 376 . 1 1 57 57 ASN HB2 H 1 1.888 0.001 . 2 . . . . 57 N HB2 . 16466 1 377 . 1 1 57 57 ASN HB3 H 1 2.987 0.007 . 2 . . . . 57 N HB3 . 16466 1 378 . 1 1 57 57 ASN HD21 H 1 7.368 0.001 . 2 . . . . 57 N HD21 . 16466 1 379 . 1 1 57 57 ASN HD22 H 1 8.039 0.004 . 2 . . . . 57 N HD22 . 16466 1 380 . 1 1 57 57 ASN N N 15 113.293 0.004 . 1 . . . . 57 N N . 16466 1 381 . 1 1 57 57 ASN ND2 N 15 104.290 0.023 . 1 . . . . 57 N ND2 . 16466 1 382 . 1 1 58 58 PRO HA H 1 4.454 0.004 . 1 . . . . 58 P HA . 16466 1 383 . 1 1 58 58 PRO HB2 H 1 1.779 0.003 . 2 . . . . 58 P HB2 . 16466 1 384 . 1 1 58 58 PRO HB3 H 1 2.346 0.003 . 2 . . . . 58 P HB3 . 16466 1 385 . 1 1 58 58 PRO HD2 H 1 3.083 0.017 . 2 . . . . 58 P HD2 . 16466 1 386 . 1 1 58 58 PRO HD3 H 1 3.570 0.003 . 2 . . . . 58 P HD3 . 16466 1 387 . 1 1 58 58 PRO HG2 H 1 1.007 0.001 . 2 . . . . 58 P HG2 . 16466 1 388 . 1 1 58 58 PRO HG3 H 1 1.449 0.003 . 2 . . . . 58 P HG3 . 16466 1 389 . 1 1 59 59 ASP H H 1 9.547 0.038 . 1 . . . . 59 D HN . 16466 1 390 . 1 1 59 59 ASP HA H 1 4.786 0.001 . 1 . . . . 59 D HA . 16466 1 391 . 1 1 59 59 ASP HB2 H 1 2.878 0.028 . 2 . . . . 59 D HB2 . 16466 1 392 . 1 1 59 59 ASP HB3 H 1 3.049 0.006 . 2 . . . . 59 D HB3 . 16466 1 393 . 1 1 59 59 ASP N N 15 114.552 0.169 . 1 . . . . 59 D N . 16466 1 394 . 1 1 60 60 GLY H H 1 7.436 0.007 . 1 . . . . 60 G HN . 16466 1 395 . 1 1 60 60 GLY HA2 H 1 3.311 0.003 . . . . . . 60 G HA1 . 16466 1 396 . 1 1 60 60 GLY HA3 H 1 3.799 0.003 . 2 . . . . 60 G HA2 . 16466 1 397 . 1 1 60 60 GLY N N 15 109.636 0.128 . 1 . . . . 60 G N . 16466 1 398 . 1 1 61 61 ASP H H 1 9.130 0.025 . 1 . . . . 61 D HN . 16466 1 399 . 1 1 61 61 ASP HA H 1 4.369 0.006 . 1 . . . . 61 D HA . 16466 1 400 . 1 1 61 61 ASP HB2 H 1 3.175 0.002 . 2 . . . . 61 D HB2 . 16466 1 401 . 1 1 61 61 ASP N N 15 123.255 0.164 . 1 . . . . 61 D N . 16466 1 402 . 1 1 62 62 VAL H H 1 8.871 0.007 . 1 . . . . 62 V HN . 16466 1 403 . 1 1 62 62 VAL HA H 1 3.997 0.001 . 1 . . . . 62 V HA . 16466 1 404 . 1 1 62 62 VAL HB H 1 2.259 0.000 . 1 . . . . 62 V HB . 16466 1 405 . 1 1 62 62 VAL HG11 H 1 1.020 0.006 . . . . . . 62 V QG1 . 16466 1 406 . 1 1 62 62 VAL HG12 H 1 1.020 0.006 . . . . . . 62 V QG1 . 16466 1 407 . 1 1 62 62 VAL HG13 H 1 1.020 0.006 . . . . . . 62 V QG1 . 16466 1 408 . 1 1 62 62 VAL HG21 H 1 1.042 0.013 . . . . . . 62 V QG2 . 16466 1 409 . 1 1 62 62 VAL HG22 H 1 1.042 0.013 . . . . . . 62 V QG2 . 16466 1 410 . 1 1 62 62 VAL HG23 H 1 1.042 0.013 . . . . . . 62 V QG2 . 16466 1 411 . 1 1 62 62 VAL N N 15 127.998 0.380 . 1 . . . . 62 V N . 16466 1 412 . 1 1 63 63 GLY H H 1 9.855 0.018 . 1 . . . . 63 G HN . 16466 1 413 . 1 1 63 63 GLY HA2 H 1 2.787 0.001 . . . . . . 63 G HA1 . 16466 1 414 . 1 1 63 63 GLY HA3 H 1 3.699 0.007 . 2 . . . . 63 G HA2 . 16466 1 415 . 1 1 63 63 GLY N N 15 109.474 0.121 . 1 . . . . 63 G N . 16466 1 416 . 1 1 64 64 GLY H H 1 7.718 0.011 . 1 . . . . 64 G HN . 16466 1 417 . 1 1 64 64 GLY HA2 H 1 4.310 0.008 . . . . . . 64 G HA1 . 16466 1 418 . 1 1 64 64 GLY HA3 H 1 4.364 0.000 . 2 . . . . 64 G HA2 . 16466 1 419 . 1 1 64 64 GLY N N 15 107.373 0.134 . 1 . . . . 64 G N . 16466 1 420 . 1 1 65 65 PRO HA H 1 4.004 0.001 . 1 . . . . 65 P HA . 16466 1 421 . 1 1 65 65 PRO HB2 H 1 1.734 0.006 . 2 . . . . 65 P HB2 . 16466 1 422 . 1 1 65 65 PRO HG2 H 1 1.517 0.023 . 2 . . . . 65 P HG2 . 16466 1 423 . 1 1 66 66 TRP H H 1 8.894 0.001 . 1 . . . . 66 W HN . 16466 1 424 . 1 1 66 66 TRP HA H 1 5.340 0.001 . 1 . . . . 66 W HA . 16466 1 425 . 1 1 66 66 TRP HB2 H 1 2.407 0.047 . 2 . . . . 66 W HB2 . 16466 1 426 . 1 1 66 66 TRP HB3 H 1 2.952 0.019 . 2 . . . . 66 W HB3 . 16466 1 427 . 1 1 66 66 TRP HD1 H 1 7.830 0.001 . 1 . . . . 66 W HD1 . 16466 1 428 . 1 1 66 66 TRP HE1 H 1 10.831 0.001 . 1 . . . . 66 W HE1 . 16466 1 429 . 1 1 66 66 TRP HE3 H 1 6.698 0.018 . 1 . . . . 66 W HE3 . 16466 1 430 . 1 1 66 66 TRP HH2 H 1 6.750 0.021 . 1 . . . . 66 W HH2 . 16466 1 431 . 1 1 66 66 TRP HZ2 H 1 6.003 0.010 . 1 . . . . 66 W HZ2 . 16466 1 432 . 1 1 66 66 TRP HZ3 H 1 5.395 0.000 . 1 . . . . 66 W HZ3 . 16466 1 433 . 1 1 66 66 TRP N N 15 122.955 0.028 . 1 . . . . 66 W N . 16466 1 434 . 1 1 66 66 TRP NE1 N 15 130.457 0.036 . 1 . . . . 66 W NE1 . 16466 1 435 . 1 1 67 67 CYS H H 1 8.673 0.001 . 1 . . . . 67 C HN . 16466 1 436 . 1 1 67 67 CYS HA H 1 4.427 0.013 . 1 . . . . 67 C HA . 16466 1 437 . 1 1 67 67 CYS HB2 H 1 2.918 0.002 . 2 . . . . 67 C HB2 . 16466 1 438 . 1 1 67 67 CYS HB3 H 1 3.316 0.004 . 2 . . . . 67 C HB3 . 16466 1 439 . 1 1 67 67 CYS N N 15 109.130 0.082 . 1 . . . . 67 C N . 16466 1 440 . 1 1 68 68 TYR H H 1 8.090 0.001 . 1 . . . . 68 Y HN . 16466 1 441 . 1 1 68 68 TYR HA H 1 5.167 0.002 . 1 . . . . 68 Y HA . 16466 1 442 . 1 1 68 68 TYR HB2 H 1 2.276 0.002 . 2 . . . . 68 Y HB2 . 16466 1 443 . 1 1 68 68 TYR HB3 H 1 2.626 0.004 . 2 . . . . 68 Y HB3 . 16466 1 444 . 1 1 68 68 TYR HD1 H 1 6.780 0.000 . 3 . . . . 68 Y QD . 16466 1 445 . 1 1 68 68 TYR HD2 H 1 6.780 0.000 . 3 . . . . 68 Y QD . 16466 1 446 . 1 1 68 68 TYR HE1 H 1 6.846 0.042 . 3 . . . . 68 Y QE . 16466 1 447 . 1 1 68 68 TYR HE2 H 1 6.846 0.042 . 3 . . . . 68 Y QE . 16466 1 448 . 1 1 68 68 TYR N N 15 121.963 0.062 . 1 . . . . 68 Y N . 16466 1 449 . 1 1 69 69 THR H H 1 7.813 0.005 . 1 . . . . 69 T HN . 16466 1 450 . 1 1 69 69 THR HA H 1 5.255 0.003 . 1 . . . . 69 T HA . 16466 1 451 . 1 1 69 69 THR HB H 1 4.292 0.000 . 1 . . . . 69 T HB . 16466 1 452 . 1 1 69 69 THR HG1 H 1 6.015 0.001 . 1 . . . . 69 T HG1 . 16466 1 453 . 1 1 69 69 THR HG21 H 1 0.997 0.001 . . . . . . 69 T QG2 . 16466 1 454 . 1 1 69 69 THR HG22 H 1 0.997 0.001 . . . . . . 69 T QG2 . 16466 1 455 . 1 1 69 69 THR HG23 H 1 0.997 0.001 . . . . . . 69 T QG2 . 16466 1 456 . 1 1 69 69 THR N N 15 111.504 0.078 . 1 . . . . 69 T N . 16466 1 457 . 1 1 70 70 THR H H 1 7.778 0.001 . 1 . . . . 70 T HN . 16466 1 458 . 1 1 70 70 THR HA H 1 3.977 0.004 . 1 . . . . 70 T HA . 16466 1 459 . 1 1 70 70 THR HB H 1 4.789 0.000 . 1 . . . . 70 T HB . 16466 1 460 . 1 1 70 70 THR HG21 H 1 1.105 0.004 . . . . . . 70 T QG2 . 16466 1 461 . 1 1 70 70 THR HG22 H 1 1.105 0.004 . . . . . . 70 T QG2 . 16466 1 462 . 1 1 70 70 THR HG23 H 1 1.105 0.004 . . . . . . 70 T QG2 . 16466 1 463 . 1 1 70 70 THR N N 15 105.004 0.071 . 1 . . . . 70 T N . 16466 1 464 . 1 1 71 71 ASN H H 1 8.714 0.001 . 1 . . . . 71 N HN . 16466 1 465 . 1 1 71 71 ASN HA H 1 5.035 0.005 . 1 . . . . 71 N HA . 16466 1 466 . 1 1 71 71 ASN HB2 H 1 2.773 0.002 . 2 . . . . 71 N HB2 . 16466 1 467 . 1 1 71 71 ASN HB3 H 1 3.235 0.003 . 2 . . . . 71 N HB3 . 16466 1 468 . 1 1 71 71 ASN HD21 H 1 7.123 0.002 . 2 . . . . 71 N HD21 . 16466 1 469 . 1 1 71 71 ASN HD22 H 1 7.790 0.000 . 2 . . . . 71 N HD22 . 16466 1 470 . 1 1 71 71 ASN N N 15 122.506 0.036 . 1 . . . . 71 N N . 16466 1 471 . 1 1 71 71 ASN ND2 N 15 112.167 0.007 . 1 . . . . 71 N ND2 . 16466 1 472 . 1 1 72 72 PRO HA H 1 3.766 0.000 . 1 . . . . 72 P HA . 16466 1 473 . 1 1 72 72 PRO HB2 H 1 2.546 0.000 . 2 . . . . 72 P HB2 . 16466 1 474 . 1 1 72 72 PRO HD2 H 1 4.273 0.006 . 2 . . . . 72 P HD2 . 16466 1 475 . 1 1 72 72 PRO HG2 H 1 1.930 0.000 . 2 . . . . 72 P HG2 . 16466 1 476 . 1 1 73 73 ARG H H 1 8.036 0.002 . 1 . . . . 73 R HN . 16466 1 477 . 1 1 73 73 ARG HA H 1 4.384 0.004 . 1 . . . . 73 R HA . 16466 1 478 . 1 1 73 73 ARG HB2 H 1 2.068 0.008 . 2 . . . . 73 R HB2 . 16466 1 479 . 1 1 73 73 ARG HD2 H 1 3.233 0.006 . 2 . . . . 73 R HD2 . 16466 1 480 . 1 1 73 73 ARG HE H 1 7.203 0.013 . 1 . . . . 73 R HE . 16466 1 481 . 1 1 73 73 ARG HG2 H 1 1.643 0.000 . 2 . . . . 73 R HG2 . 16466 1 482 . 1 1 73 73 ARG N N 15 113.053 0.008 . 1 . . . . 73 R N . 16466 1 483 . 1 1 73 73 ARG NE N 15 117.778 0.040 . 1 . . . . 73 R NE . 16466 1 484 . 1 1 74 74 LYS H H 1 7.664 0.002 . 1 . . . . 74 K HN . 16466 1 485 . 1 1 74 74 LYS HA H 1 4.597 0.001 . 1 . . . . 74 K HA . 16466 1 486 . 1 1 74 74 LYS HB2 H 1 1.924 0.014 . 2 . . . . 74 K HB2 . 16466 1 487 . 1 1 74 74 LYS HD2 H 1 1.257 0.002 . 2 . . . . 74 K HD2 . 16466 1 488 . 1 1 74 74 LYS HG2 H 1 0.987 0.002 . 2 . . . . 74 K HG2 . 16466 1 489 . 1 1 74 74 LYS N N 15 121.711 0.035 . 1 . . . . 74 K N . 16466 1 490 . 1 1 75 75 LEU H H 1 8.805 0.008 . 1 . . . . 75 L HN . 16466 1 491 . 1 1 75 75 LEU HA H 1 2.354 0.002 . 1 . . . . 75 L HA . 16466 1 492 . 1 1 75 75 LEU N N 15 130.480 0.054 . 1 . . . . 75 L N . 16466 1 493 . 1 1 76 76 TYR H H 1 7.149 0.007 . 1 . . . . 76 Y HN . 16466 1 494 . 1 1 76 76 TYR HA H 1 5.410 0.006 . 1 . . . . 76 Y HA . 16466 1 495 . 1 1 76 76 TYR HB2 H 1 2.222 0.004 . 2 . . . . 76 Y HB2 . 16466 1 496 . 1 1 76 76 TYR HB3 H 1 2.539 0.001 . 2 . . . . 76 Y HB3 . 16466 1 497 . 1 1 76 76 TYR HD1 H 1 6.204 0.001 . 3 . . . . 76 Y QD . 16466 1 498 . 1 1 76 76 TYR HD2 H 1 6.204 0.001 . 3 . . . . 76 Y QD . 16466 1 499 . 1 1 76 76 TYR N N 15 107.886 0.075 . 1 . . . . 76 Y N . 16466 1 500 . 1 1 77 77 ASP H H 1 8.557 0.006 . 1 . . . . 77 D HN . 16466 1 501 . 1 1 77 77 ASP HA H 1 4.095 0.001 . 1 . . . . 77 D HA . 16466 1 502 . 1 1 77 77 ASP HB2 H 1 2.338 0.004 . 2 . . . . 77 D HB2 . 16466 1 503 . 1 1 77 77 ASP HB3 H 1 2.525 0.004 . 2 . . . . 77 D HB3 . 16466 1 504 . 1 1 77 77 ASP N N 15 116.171 0.010 . 1 . . . . 77 D N . 16466 1 505 . 1 1 78 78 TYR H H 1 8.723 0.004 . 1 . . . . 78 Y HN . 16466 1 506 . 1 1 78 78 TYR HA H 1 4.577 0.019 . 1 . . . . 78 Y HA . 16466 1 507 . 1 1 78 78 TYR HB2 H 1 2.518 0.001 . 2 . . . . 78 Y HB2 . 16466 1 508 . 1 1 78 78 TYR HB3 H 1 3.315 0.004 . 2 . . . . 78 Y HB3 . 16466 1 509 . 1 1 78 78 TYR HD1 H 1 7.156 0.001 . 3 . . . . 78 Y QD . 16466 1 510 . 1 1 78 78 TYR HD2 H 1 7.156 0.001 . 3 . . . . 78 Y QD . 16466 1 511 . 1 1 78 78 TYR HE1 H 1 6.741 0.006 . 3 . . . . 78 Y QE . 16466 1 512 . 1 1 78 78 TYR HE2 H 1 6.741 0.006 . 3 . . . . 78 Y QE . 16466 1 513 . 1 1 78 78 TYR N N 15 118.199 0.048 . 1 . . . . 78 Y N . 16466 1 514 . 1 1 79 79 CYS H H 1 8.718 0.001 . 1 . . . . 79 C HN . 16466 1 515 . 1 1 79 79 CYS HA H 1 4.758 0.010 . 1 . . . . 79 C HA . 16466 1 516 . 1 1 79 79 CYS HB2 H 1 2.958 0.009 . 2 . . . . 79 C HB2 . 16466 1 517 . 1 1 79 79 CYS HB3 H 1 3.125 0.000 . 2 . . . . 79 C HB3 . 16466 1 518 . 1 1 79 79 CYS N N 15 116.747 0.040 . 1 . . . . 79 C N . 16466 1 519 . 1 1 80 80 ASP H H 1 9.093 0.001 . 1 . . . . 80 D HN . 16466 1 520 . 1 1 80 80 ASP HA H 1 4.568 0.003 . 1 . . . . 80 D HA . 16466 1 521 . 1 1 80 80 ASP HB2 H 1 2.315 0.007 . 2 . . . . 80 D HB2 . 16466 1 522 . 1 1 80 80 ASP HB3 H 1 2.847 0.006 . 2 . . . . 80 D HB3 . 16466 1 523 . 1 1 80 80 ASP N N 15 122.193 0.006 . 1 . . . . 80 D N . 16466 1 524 . 1 1 81 81 VAL H H 1 7.782 0.006 . 1 . . . . 81 V HN . 16466 1 525 . 1 1 81 81 VAL HA H 1 4.102 0.006 . 1 . . . . 81 V HA . 16466 1 526 . 1 1 81 81 VAL HB H 1 1.941 0.004 . 1 . . . . 81 V HB . 16466 1 527 . 1 1 81 81 VAL HG11 H 1 0.361 0.001 . . . . . . 81 V QG1 . 16466 1 528 . 1 1 81 81 VAL HG12 H 1 0.361 0.001 . . . . . . 81 V QG1 . 16466 1 529 . 1 1 81 81 VAL HG13 H 1 0.361 0.001 . . . . . . 81 V QG1 . 16466 1 530 . 1 1 81 81 VAL HG21 H 1 0.367 0.000 . . . . . . 81 V QG2 . 16466 1 531 . 1 1 81 81 VAL HG22 H 1 0.367 0.000 . . . . . . 81 V QG2 . 16466 1 532 . 1 1 81 81 VAL HG23 H 1 0.367 0.000 . . . . . . 81 V QG2 . 16466 1 533 . 1 1 81 81 VAL N N 15 123.869 0.095 . 1 . . . . 81 V N . 16466 1 534 . 1 1 82 82 PRO HA H 1 4.490 0.030 . 1 . . . . 82 P HA . 16466 1 535 . 1 1 82 82 PRO HB2 H 1 2.260 0.002 . 2 . . . . 82 P HB2 . 16466 1 536 . 1 1 82 82 PRO HD2 H 1 3.439 0.013 . 2 . . . . 82 P HD2 . 16466 1 537 . 1 1 82 82 PRO HD3 H 1 3.718 0.007 . 2 . . . . 82 P HD3 . 16466 1 538 . 1 1 82 82 PRO HG2 H 1 1.920 0.054 . 2 . . . . 82 P HG2 . 16466 1 539 . 1 1 83 83 GLN H H 1 8.599 0.001 . 1 . . . . 83 Q HN . 16466 1 540 . 1 1 83 83 GLN HA H 1 4.744 0.002 . 1 . . . . 83 Q HA . 16466 1 541 . 1 1 83 83 GLN HB2 H 1 1.931 0.001 . 2 . . . . 83 Q HB2 . 16466 1 542 . 1 1 83 83 GLN HB3 H 1 2.097 0.000 . 2 . . . . 83 Q HB3 . 16466 1 543 . 1 1 83 83 GLN HE21 H 1 7.592 0.004 . 2 . . . . 83 Q HE21 . 16466 1 544 . 1 1 83 83 GLN HE22 H 1 7.707 0.000 . 2 . . . . 83 Q HE22 . 16466 1 545 . 1 1 83 83 GLN HG2 H 1 2.501 0.006 . 2 . . . . 83 Q HG2 . 16466 1 546 . 1 1 83 83 GLN N N 15 119.091 0.037 . 1 . . . . 83 Q N . 16466 1 547 . 1 1 83 83 GLN NE2 N 15 114.015 0.001 . 1 . . . . 83 Q NE2 . 16466 1 548 . 1 1 84 84 CYS H H 1 8.873 0.001 . 1 . . . . 84 C HN . 16466 1 549 . 1 1 84 84 CYS HA H 1 4.370 0.004 . 1 . . . . 84 C HA . 16466 1 550 . 1 1 84 84 CYS HB2 H 1 1.448 0.015 . 2 . . . . 84 C HB2 . 16466 1 551 . 1 1 84 84 CYS HB3 H 1 2.871 0.005 . 2 . . . . 84 C HB3 . 16466 1 552 . 1 1 84 84 CYS N N 15 123.746 0.016 . 1 . . . . 84 C N . 16466 1 553 . 1 1 85 85 ALA H H 1 8.556 0.001 . 1 . . . . 85 A HN . 16466 1 554 . 1 1 85 85 ALA HA H 1 4.347 0.009 . 1 . . . . 85 A HA . 16466 1 555 . 1 1 85 85 ALA HB1 H 1 1.410 0.004 . . . . . . 85 A QB . 16466 1 556 . 1 1 85 85 ALA HB2 H 1 1.410 0.004 . . . . . . 85 A QB . 16466 1 557 . 1 1 85 85 ALA HB3 H 1 1.410 0.004 . . . . . . 85 A QB . 16466 1 558 . 1 1 85 85 ALA N N 15 125.635 0.003 . 1 . . . . 85 A N . 16466 1 559 . 1 1 86 86 ALA H H 1 7.964 0.001 . 1 . . . . 86 A HN . 16466 1 560 . 1 1 86 86 ALA HA H 1 4.174 0.004 . 1 . . . . 86 A HA . 16466 1 561 . 1 1 86 86 ALA HB1 H 1 1.389 0.001 . . . . . . 86 A QB . 16466 1 562 . 1 1 86 86 ALA HB2 H 1 1.389 0.001 . . . . . . 86 A QB . 16466 1 563 . 1 1 86 86 ALA HB3 H 1 1.389 0.001 . . . . . . 86 A QB . 16466 1 564 . 1 1 86 86 ALA N N 15 128.801 0.035 . 1 . . . . 86 A N . 16466 1 stop_ save_