data_16746 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16746 _Entry.Title ; Chemical shift assignment of GmR58A from Geobacter metallireducens. Northeast Structural Genomics Consortium Target GmR58A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-28 _Entry.Accession_date 2010-02-28 _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 Hsiau-Wei Lee . . . 16746 2 Huang Wang . . . 16746 3 William Buchwald . A. . 16746 4 Haleema Janjua . . . 16746 5 R Nair . . . 16746 6 Burkhard Rost . . . 16746 7 Thomas Acton . B. . 16746 8 Rong Xiao . . . 16746 9 John Everett . K. . 16746 10 Gaetano Montelione . T. . 16746 11 James Prestegard . H. . 16746 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 . 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 16746 . 'not applicable' 'University of Georgia' . 16746 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16746 RDCs 3 16746 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 451 16746 '15N chemical shifts' 107 16746 '1H chemical shifts' 717 16746 'residual dipolar couplings' 155 16746 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 2010-02-28 update BMRB 'edit assembly name' 16746 1 . . 2010-03-31 2010-02-28 original author 'original release' 16746 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KUT 'BMRB Entry Tracking System' 16746 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16746 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution Structure of GmR58A' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Hsiau-Wei Lee . . . 16746 1 2 Gaetano Montelione . T. . 16746 1 3 James Prestegard . H. . 16746 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16746 _Assembly.ID 1 _Assembly.Name GmR58A _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 GmR58A 1 $GmR58A A . yes native no no . . . 16746 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GmR58A _Entity.Sf_category entity _Entity.Sf_framecode GmR58A _Entity.Entry_ID 16746 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GmR58A _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 ; MDLPITLSKETPFEGEEITV SARVTNRGAAEAHNVPVAVY LGNPAQGGVEIGRDTISRIP VGGTGLARVQWKATRKLAGR AANPGVPVYAVVDPDNRVAE SDKANNVFSRIVKVLEHHHH HH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'LEHHHHHH are at the C-terminal as part of Hig-Tag' _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 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13133.925 _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 2KUT . "Solution Structure Of Gmr58a From Geobacter Metallireducens. Northeast Structural Genomics Consortium Target Gmr58a" . . . . . 100.00 122 100.00 100.00 1.31e-81 . . . . 16746 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16746 1 2 . ASP . 16746 1 3 . LEU . 16746 1 4 . PRO . 16746 1 5 . ILE . 16746 1 6 . THR . 16746 1 7 . LEU . 16746 1 8 . SER . 16746 1 9 . LYS . 16746 1 10 . GLU . 16746 1 11 . THR . 16746 1 12 . PRO . 16746 1 13 . PHE . 16746 1 14 . GLU . 16746 1 15 . GLY . 16746 1 16 . GLU . 16746 1 17 . GLU . 16746 1 18 . ILE . 16746 1 19 . THR . 16746 1 20 . VAL . 16746 1 21 . SER . 16746 1 22 . ALA . 16746 1 23 . ARG . 16746 1 24 . VAL . 16746 1 25 . THR . 16746 1 26 . ASN . 16746 1 27 . ARG . 16746 1 28 . GLY . 16746 1 29 . ALA . 16746 1 30 . ALA . 16746 1 31 . GLU . 16746 1 32 . ALA . 16746 1 33 . HIS . 16746 1 34 . ASN . 16746 1 35 . VAL . 16746 1 36 . PRO . 16746 1 37 . VAL . 16746 1 38 . ALA . 16746 1 39 . VAL . 16746 1 40 . TYR . 16746 1 41 . LEU . 16746 1 42 . GLY . 16746 1 43 . ASN . 16746 1 44 . PRO . 16746 1 45 . ALA . 16746 1 46 . GLN . 16746 1 47 . GLY . 16746 1 48 . GLY . 16746 1 49 . VAL . 16746 1 50 . GLU . 16746 1 51 . ILE . 16746 1 52 . GLY . 16746 1 53 . ARG . 16746 1 54 . ASP . 16746 1 55 . THR . 16746 1 56 . ILE . 16746 1 57 . SER . 16746 1 58 . ARG . 16746 1 59 . ILE . 16746 1 60 . PRO . 16746 1 61 . VAL . 16746 1 62 . GLY . 16746 1 63 . GLY . 16746 1 64 . THR . 16746 1 65 . GLY . 16746 1 66 . LEU . 16746 1 67 . ALA . 16746 1 68 . ARG . 16746 1 69 . VAL . 16746 1 70 . GLN . 16746 1 71 . TRP . 16746 1 72 . LYS . 16746 1 73 . ALA . 16746 1 74 . THR . 16746 1 75 . ARG . 16746 1 76 . LYS . 16746 1 77 . LEU . 16746 1 78 . ALA . 16746 1 79 . GLY . 16746 1 80 . ARG . 16746 1 81 . ALA . 16746 1 82 . ALA . 16746 1 83 . ASN . 16746 1 84 . PRO . 16746 1 85 . GLY . 16746 1 86 . VAL . 16746 1 87 . PRO . 16746 1 88 . VAL . 16746 1 89 . TYR . 16746 1 90 . ALA . 16746 1 91 . VAL . 16746 1 92 . VAL . 16746 1 93 . ASP . 16746 1 94 . PRO . 16746 1 95 . ASP . 16746 1 96 . ASN . 16746 1 97 . ARG . 16746 1 98 . VAL . 16746 1 99 . ALA . 16746 1 100 . GLU . 16746 1 101 . SER . 16746 1 102 . ASP . 16746 1 103 . LYS . 16746 1 104 . ALA . 16746 1 105 . ASN . 16746 1 106 . ASN . 16746 1 107 . VAL . 16746 1 108 . PHE . 16746 1 109 . SER . 16746 1 110 . ARG . 16746 1 111 . ILE . 16746 1 112 . VAL . 16746 1 113 . LYS . 16746 1 114 . VAL . 16746 1 115 . LEU . 16746 1 116 . GLU . 16746 1 117 . HIS . 16746 1 118 . HIS . 16746 1 119 . HIS . 16746 1 120 . HIS . 16746 1 121 . HIS . 16746 1 122 . HIS . 16746 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16746 1 . ASP 2 2 16746 1 . LEU 3 3 16746 1 . PRO 4 4 16746 1 . ILE 5 5 16746 1 . THR 6 6 16746 1 . LEU 7 7 16746 1 . SER 8 8 16746 1 . LYS 9 9 16746 1 . GLU 10 10 16746 1 . THR 11 11 16746 1 . PRO 12 12 16746 1 . PHE 13 13 16746 1 . GLU 14 14 16746 1 . GLY 15 15 16746 1 . GLU 16 16 16746 1 . GLU 17 17 16746 1 . ILE 18 18 16746 1 . THR 19 19 16746 1 . VAL 20 20 16746 1 . SER 21 21 16746 1 . ALA 22 22 16746 1 . ARG 23 23 16746 1 . VAL 24 24 16746 1 . THR 25 25 16746 1 . ASN 26 26 16746 1 . ARG 27 27 16746 1 . GLY 28 28 16746 1 . ALA 29 29 16746 1 . ALA 30 30 16746 1 . GLU 31 31 16746 1 . ALA 32 32 16746 1 . HIS 33 33 16746 1 . ASN 34 34 16746 1 . VAL 35 35 16746 1 . PRO 36 36 16746 1 . VAL 37 37 16746 1 . ALA 38 38 16746 1 . VAL 39 39 16746 1 . TYR 40 40 16746 1 . LEU 41 41 16746 1 . GLY 42 42 16746 1 . ASN 43 43 16746 1 . PRO 44 44 16746 1 . ALA 45 45 16746 1 . GLN 46 46 16746 1 . GLY 47 47 16746 1 . GLY 48 48 16746 1 . VAL 49 49 16746 1 . GLU 50 50 16746 1 . ILE 51 51 16746 1 . GLY 52 52 16746 1 . ARG 53 53 16746 1 . ASP 54 54 16746 1 . THR 55 55 16746 1 . ILE 56 56 16746 1 . SER 57 57 16746 1 . ARG 58 58 16746 1 . ILE 59 59 16746 1 . PRO 60 60 16746 1 . VAL 61 61 16746 1 . GLY 62 62 16746 1 . GLY 63 63 16746 1 . THR 64 64 16746 1 . GLY 65 65 16746 1 . LEU 66 66 16746 1 . ALA 67 67 16746 1 . ARG 68 68 16746 1 . VAL 69 69 16746 1 . GLN 70 70 16746 1 . TRP 71 71 16746 1 . LYS 72 72 16746 1 . ALA 73 73 16746 1 . THR 74 74 16746 1 . ARG 75 75 16746 1 . LYS 76 76 16746 1 . LEU 77 77 16746 1 . ALA 78 78 16746 1 . GLY 79 79 16746 1 . ARG 80 80 16746 1 . ALA 81 81 16746 1 . ALA 82 82 16746 1 . ASN 83 83 16746 1 . PRO 84 84 16746 1 . GLY 85 85 16746 1 . VAL 86 86 16746 1 . PRO 87 87 16746 1 . VAL 88 88 16746 1 . TYR 89 89 16746 1 . ALA 90 90 16746 1 . VAL 91 91 16746 1 . VAL 92 92 16746 1 . ASP 93 93 16746 1 . PRO 94 94 16746 1 . ASP 95 95 16746 1 . ASN 96 96 16746 1 . ARG 97 97 16746 1 . VAL 98 98 16746 1 . ALA 99 99 16746 1 . GLU 100 100 16746 1 . SER 101 101 16746 1 . ASP 102 102 16746 1 . LYS 103 103 16746 1 . ALA 104 104 16746 1 . ASN 105 105 16746 1 . ASN 106 106 16746 1 . VAL 107 107 16746 1 . PHE 108 108 16746 1 . SER 109 109 16746 1 . ARG 110 110 16746 1 . ILE 111 111 16746 1 . VAL 112 112 16746 1 . LYS 113 113 16746 1 . VAL 114 114 16746 1 . LEU 115 115 16746 1 . GLU 116 116 16746 1 . HIS 117 117 16746 1 . HIS 118 118 16746 1 . HIS 119 119 16746 1 . HIS 120 120 16746 1 . HIS 121 121 16746 1 . HIS 122 122 16746 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 16746 _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 $GmR58A . 28232 organism . 'Geobacter metallireducens' 'Geobacter metallireducens' . . Bacteria . Geobacter metallireducens . . . . . . . . . . . . . . . . . . . . . 16746 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 16746 _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 $GmR58A . 'recombinant technology' 'Geobacter metallireducens' . . . Geobacter metallireducens . . . . . . . . . . . . . . . . 'pET 21-23C' . . . . . . 16746 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_Sample _Sample.Sf_category sample _Sample.Sf_framecode NC_Sample _Sample.Entry_ID 16746 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 GmR58A '[U-100% 13C; U-100% 15N]' . . 1 $GmR58A . . 0.77 . . mM . . . . 16746 1 2 'sodium azide' 'natural abundance' . . . . . . 2 . . % . . . . 16746 1 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 16746 1 4 CaCl 'natural abundance' . . . . . . 5 . . mM . . . . 16746 1 5 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16746 1 6 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16746 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16746 1 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16746 1 stop_ save_ save_PEG _Sample.Sf_category sample _Sample.Sf_framecode PEG _Sample.Entry_ID 16746 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Protein Aligned in Peg' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 GmR58A '[U-100% 13C; U-100% 15N]' . . 1 $GmR58A . . 0.65 . . mM . . . . 16746 2 2 'sodium azide' 'natural abundance' . . . . . . 2 . . % . . . . 16746 2 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 16746 2 4 CaCl 'natural abundance' . . . . . . 5 . . mM . . . . 16746 2 5 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16746 2 6 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16746 2 7 C12E5 'natural abundance' . . . . . . 4.2 . . % . . . . 16746 2 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16746 2 9 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16746 2 stop_ save_ save_Negative_Gel _Sample.Sf_category sample _Sample.Sf_framecode Negative_Gel _Sample.Entry_ID 16746 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Protein Aligned in negatively charged compressed polyacrylamide gel' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 GmR58A '[U-100% 13C; U-100% 15N]' . . 1 $GmR58A . . 0.65 . . mM . . . . 16746 3 2 'sodium azide' 'natural abundance' . . . . . . 2 . . % . . . . 16746 3 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 16746 3 4 CaCl 'natural abundance' . . . . . . 5 . . mM . . . . 16746 3 5 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16746 3 6 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16746 3 7 'negatively charged compressed polyacrylamide gel' 'natural abundance' . . . . . . 7 . . % . . . . 16746 3 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16746 3 9 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16746 3 stop_ save_ save_Stretch_Gel _Sample.Sf_category sample _Sample.Sf_framecode Stretch_Gel _Sample.Entry_ID 16746 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Protein Aligned in neutral stretched polyacrylamide gel' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 GmR58A '[U-100% 13C; U-100% 15N]' . . 1 $GmR58A . . 0.65 . . mM . . . . 16746 4 2 'sodium azide' 'natural abundance' . . . . . . 2 . . % . . . . 16746 4 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 16746 4 4 CaCl 'natural abundance' . . . . . . 5 . . mM . . . . 16746 4 5 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16746 4 6 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16746 4 7 'Neutral stretched polyacrylamide gel' 'natural abundance' . . . . . . 5 . . % . . . . 16746 4 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16746 4 9 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16746 4 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 16746 _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' 200 . mM 16746 1 pH 6.5 . pH 16746 1 pressure 1 . atm 16746 1 temperature 298 . K 16746 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16746 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16746 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16746 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16746 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version 2.18 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16746 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16746 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16746 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16746 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16746 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16746 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16746 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16746 4 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 16746 _Software.ID 5 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 16746 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16746 5 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 16746 _Software.ID 6 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16746 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16746 6 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 16746 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'With cold probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16746 _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 . 600 'With cold probe' . . 16746 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 16746 _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 $NC_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $NC_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $NC_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 1 4 '3D HNCO' no . . . . . . . . . . 1 $NC_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 1 5 '3D HNCACB' no . . . . . . . . . . 1 $NC_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $NC_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $NC_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $NC_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $NC_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $NC_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 1 11 'NH J-modulation' no . . . . . . . . . . 2 $PEG anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 1 12 'NH J-modulation' no . . . . . . . . . . 3 $Negative_Gel anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 1 13 'NH J-modulation' no . . . . . . . . . . 4 $Stretch_Gel anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16746 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 16746 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16746 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16746 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16746 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 16746 _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' . . . 16746 1 2 '3D CBCA(CO)NH' . . . 16746 1 5 '3D HNCACB' . . . 16746 1 8 '3D HCCH-TOCSY' . . . 16746 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $SPARKY . . 16746 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 MET HA H 1 4.395 0.000 . 1 . . . . 1 M HA . 16746 1 2 . 1 1 1 1 MET HB2 H 1 1.978 0.000 . 2 . . . . 1 M QB . 16746 1 3 . 1 1 1 1 MET HB3 H 1 1.978 0.000 . 2 . . . . 1 M QB . 16746 1 4 . 1 1 1 1 MET CA C 13 55.678 0.000 . 1 . . . . 1 M CA . 16746 1 5 . 1 1 1 1 MET CB C 13 33.206 0.011 . 1 . . . . 1 M CB . 16746 1 6 . 1 1 2 2 ASP H H 1 8.456 0.002 . 1 . . . . 2 D H . 16746 1 7 . 1 1 2 2 ASP HA H 1 4.527 0.005 . 1 . . . . 2 D HA . 16746 1 8 . 1 1 2 2 ASP HB2 H 1 2.534 0.006 . 2 . . . . 2 D QB . 16746 1 9 . 1 1 2 2 ASP HB3 H 1 2.534 0.006 . 2 . . . . 2 D QB . 16746 1 10 . 1 1 2 2 ASP C C 13 175.546 0.012 . 1 . . . . 2 D C . 16746 1 11 . 1 1 2 2 ASP CA C 13 53.953 0.016 . 1 . . . . 2 D CA . 16746 1 12 . 1 1 2 2 ASP CB C 13 40.878 0.084 . 1 . . . . 2 D CB . 16746 1 13 . 1 1 2 2 ASP N N 15 120.722 0.011 . 1 . . . . 2 D N . 16746 1 14 . 1 1 3 3 LEU H H 1 7.836 0.001 . 1 . . . . 3 L H . 16746 1 15 . 1 1 3 3 LEU HA H 1 4.554 0.004 . 1 . . . . 3 L HA . 16746 1 16 . 1 1 3 3 LEU HB2 H 1 1.564 0.001 . 2 . . . . 3 L HB2 . 16746 1 17 . 1 1 3 3 LEU HB3 H 1 1.481 0.005 . 2 . . . . 3 L HB3 . 16746 1 18 . 1 1 3 3 LEU HD21 H 1 0.927 0.006 . 1 . . . . 3 L QD2 . 16746 1 19 . 1 1 3 3 LEU HD22 H 1 0.927 0.006 . 1 . . . . 3 L QD2 . 16746 1 20 . 1 1 3 3 LEU HD23 H 1 0.927 0.006 . 1 . . . . 3 L QD2 . 16746 1 21 . 1 1 3 3 LEU HG H 1 0.946 0.003 . 1 . . . . 3 L HG . 16746 1 22 . 1 1 3 3 LEU CA C 13 53.213 0.089 . 1 . . . . 3 L CA . 16746 1 23 . 1 1 3 3 LEU CB C 13 42.478 0.093 . 1 . . . . 3 L CB . 16746 1 24 . 1 1 3 3 LEU CD2 C 13 23.405 0.058 . 2 . . . . 3 L CD2 . 16746 1 25 . 1 1 3 3 LEU CG C 13 25.459 0.129 . 1 . . . . 3 L CG . 16746 1 26 . 1 1 3 3 LEU N N 15 122.798 0.015 . 1 . . . . 3 L N . 16746 1 27 . 1 1 4 4 PRO HA H 1 4.124 0.005 . 1 . . . . 4 P HA . 16746 1 28 . 1 1 4 4 PRO HB2 H 1 1.796 0.006 . 2 . . . . 4 P HB2 . 16746 1 29 . 1 1 4 4 PRO HB3 H 1 1.514 0.006 . 2 . . . . 4 P HB3 . 16746 1 30 . 1 1 4 4 PRO HD2 H 1 3.712 0.003 . 2 . . . . 4 P HD2 . 16746 1 31 . 1 1 4 4 PRO HD3 H 1 3.659 0.000 . 2 . . . . 4 P HD3 . 16746 1 32 . 1 1 4 4 PRO HG2 H 1 1.778 0.004 . 2 . . . . 4 P QG . 16746 1 33 . 1 1 4 4 PRO HG3 H 1 1.778 0.004 . 2 . . . . 4 P QG . 16746 1 34 . 1 1 4 4 PRO C C 13 176.336 0.007 . 1 . . . . 4 P C . 16746 1 35 . 1 1 4 4 PRO CA C 13 64.689 0.097 . 1 . . . . 4 P CA . 16746 1 36 . 1 1 4 4 PRO CB C 13 32.169 0.064 . 1 . . . . 4 P CB . 16746 1 37 . 1 1 4 4 PRO CD C 13 50.486 0.000 . 1 . . . . 4 P CD . 16746 1 38 . 1 1 4 4 PRO CG C 13 27.733 0.125 . 1 . . . . 4 P CG . 16746 1 39 . 1 1 5 5 ILE H H 1 7.002 0.006 . 1 . . . . 5 I H . 16746 1 40 . 1 1 5 5 ILE HA H 1 5.129 0.004 . 1 . . . . 5 I HA . 16746 1 41 . 1 1 5 5 ILE HB H 1 1.380 0.008 . 1 . . . . 5 I HB . 16746 1 42 . 1 1 5 5 ILE HD11 H 1 0.611 0.009 . 1 . . . . 5 I QD1 . 16746 1 43 . 1 1 5 5 ILE HD12 H 1 0.611 0.009 . 1 . . . . 5 I QD1 . 16746 1 44 . 1 1 5 5 ILE HD13 H 1 0.611 0.009 . 1 . . . . 5 I QD1 . 16746 1 45 . 1 1 5 5 ILE HG12 H 1 0.711 0.000 . 2 . . . . 5 I QG1 . 16746 1 46 . 1 1 5 5 ILE HG13 H 1 0.711 0.000 . 2 . . . . 5 I QG1 . 16746 1 47 . 1 1 5 5 ILE HG21 H 1 0.580 0.007 . 1 . . . . 5 I QG2 . 16746 1 48 . 1 1 5 5 ILE HG22 H 1 0.580 0.007 . 1 . . . . 5 I QG2 . 16746 1 49 . 1 1 5 5 ILE HG23 H 1 0.580 0.007 . 1 . . . . 5 I QG2 . 16746 1 50 . 1 1 5 5 ILE C C 13 175.398 0.022 . 1 . . . . 5 I C . 16746 1 51 . 1 1 5 5 ILE CA C 13 59.496 0.054 . 1 . . . . 5 I CA . 16746 1 52 . 1 1 5 5 ILE CB C 13 40.280 0.083 . 1 . . . . 5 I CB . 16746 1 53 . 1 1 5 5 ILE CD1 C 13 13.810 0.098 . 1 . . . . 5 I CD1 . 16746 1 54 . 1 1 5 5 ILE CG1 C 13 27.686 0.117 . 1 . . . . 5 I CG1 . 16746 1 55 . 1 1 5 5 ILE CG2 C 13 17.212 0.039 . 1 . . . . 5 I CG2 . 16746 1 56 . 1 1 5 5 ILE N N 15 115.821 0.032 . 1 . . . . 5 I N . 16746 1 57 . 1 1 6 6 THR H H 1 9.008 0.004 . 1 . . . . 6 T H . 16746 1 58 . 1 1 6 6 THR HA H 1 4.483 0.003 . 1 . . . . 6 T HA . 16746 1 59 . 1 1 6 6 THR HB H 1 4.133 0.007 . 1 . . . . 6 T HB . 16746 1 60 . 1 1 6 6 THR HG21 H 1 1.093 0.008 . 1 . . . . 6 T QG2 . 16746 1 61 . 1 1 6 6 THR HG22 H 1 1.093 0.008 . 1 . . . . 6 T QG2 . 16746 1 62 . 1 1 6 6 THR HG23 H 1 1.093 0.008 . 1 . . . . 6 T QG2 . 16746 1 63 . 1 1 6 6 THR C C 13 172.271 0.029 . 1 . . . . 6 T C . 16746 1 64 . 1 1 6 6 THR CA C 13 60.046 0.116 . 1 . . . . 6 T CA . 16746 1 65 . 1 1 6 6 THR CB C 13 71.711 0.063 . 1 . . . . 6 T CB . 16746 1 66 . 1 1 6 6 THR CG2 C 13 22.156 0.000 . 1 . . . . 6 T CG2 . 16746 1 67 . 1 1 6 6 THR N N 15 119.016 0.028 . 1 . . . . 6 T N . 16746 1 68 . 1 1 7 7 LEU H H 1 8.604 0.004 . 1 . . . . 7 L H . 16746 1 69 . 1 1 7 7 LEU HA H 1 5.275 0.007 . 1 . . . . 7 L HA . 16746 1 70 . 1 1 7 7 LEU HB2 H 1 1.555 0.007 . 2 . . . . 7 L QB . 16746 1 71 . 1 1 7 7 LEU HB3 H 1 1.555 0.007 . 2 . . . . 7 L QB . 16746 1 72 . 1 1 7 7 LEU HD21 H 1 0.880 0.007 . 1 . . . . 7 L QD2 . 16746 1 73 . 1 1 7 7 LEU HD22 H 1 0.880 0.007 . 1 . . . . 7 L QD2 . 16746 1 74 . 1 1 7 7 LEU HD23 H 1 0.880 0.007 . 1 . . . . 7 L QD2 . 16746 1 75 . 1 1 7 7 LEU HG H 1 0.986 0.005 . 1 . . . . 7 L HG . 16746 1 76 . 1 1 7 7 LEU C C 13 178.251 0.006 . 1 . . . . 7 L C . 16746 1 77 . 1 1 7 7 LEU CA C 13 52.988 0.096 . 1 . . . . 7 L CA . 16746 1 78 . 1 1 7 7 LEU CB C 13 46.107 0.105 . 1 . . . . 7 L CB . 16746 1 79 . 1 1 7 7 LEU CD2 C 13 24.642 0.112 . 2 . . . . 7 L CD2 . 16746 1 80 . 1 1 7 7 LEU CG C 13 26.661 0.078 . 1 . . . . 7 L CG . 16746 1 81 . 1 1 7 7 LEU N N 15 120.925 0.034 . 1 . . . . 7 L N . 16746 1 82 . 1 1 8 8 SER H H 1 8.496 0.002 . 1 . . . . 8 S H . 16746 1 83 . 1 1 8 8 SER HA H 1 4.147 0.005 . 1 . . . . 8 S HA . 16746 1 84 . 1 1 8 8 SER C C 13 174.157 0.000 . 1 . . . . 8 S C . 16746 1 85 . 1 1 8 8 SER CA C 13 60.793 0.000 . 1 . . . . 8 S CA . 16746 1 86 . 1 1 8 8 SER CB C 13 61.836 0.000 . 1 . . . . 8 S CB . 16746 1 87 . 1 1 8 8 SER N N 15 115.577 0.048 . 1 . . . . 8 S N . 16746 1 88 . 1 1 9 9 LYS HA H 1 4.408 0.000 . 1 . . . . 9 K HA . 16746 1 89 . 1 1 9 9 LYS HB2 H 1 1.613 0.015 . 2 . . . . 9 K QB . 16746 1 90 . 1 1 9 9 LYS HB3 H 1 1.613 0.015 . 2 . . . . 9 K QB . 16746 1 91 . 1 1 9 9 LYS C C 13 174.309 0.026 . 1 . . . . 9 K C . 16746 1 92 . 1 1 9 9 LYS CA C 13 55.708 0.025 . 1 . . . . 9 K CA . 16746 1 93 . 1 1 9 9 LYS CB C 13 35.333 0.045 . 1 . . . . 9 K CB . 16746 1 94 . 1 1 9 9 LYS CD C 13 29.189 0.000 . 1 . . . . 9 K CD . 16746 1 95 . 1 1 9 9 LYS CE C 13 42.057 0.000 . 1 . . . . 9 K CE . 16746 1 96 . 1 1 9 9 LYS CG C 13 24.491 0.000 . 1 . . . . 9 K CG . 16746 1 97 . 1 1 10 10 GLU H H 1 8.316 0.001 . 1 . . . . 10 E H . 16746 1 98 . 1 1 10 10 GLU HA H 1 4.099 0.006 . 1 . . . . 10 E HA . 16746 1 99 . 1 1 10 10 GLU HB2 H 1 2.064 0.010 . 2 . . . . 10 E QB . 16746 1 100 . 1 1 10 10 GLU HB3 H 1 2.064 0.010 . 2 . . . . 10 E QB . 16746 1 101 . 1 1 10 10 GLU HG2 H 1 2.369 0.011 . 2 . . . . 10 E QG . 16746 1 102 . 1 1 10 10 GLU HG3 H 1 2.369 0.011 . 2 . . . . 10 E QG . 16746 1 103 . 1 1 10 10 GLU C C 13 176.429 0.011 . 1 . . . . 10 E C . 16746 1 104 . 1 1 10 10 GLU CA C 13 58.805 0.048 . 1 . . . . 10 E CA . 16746 1 105 . 1 1 10 10 GLU CB C 13 30.603 0.040 . 1 . . . . 10 E CB . 16746 1 106 . 1 1 10 10 GLU CG C 13 36.635 0.119 . 1 . . . . 10 E CG . 16746 1 107 . 1 1 10 10 GLU N N 15 121.668 0.020 . 1 . . . . 10 E N . 16746 1 108 . 1 1 11 11 THR H H 1 7.759 0.006 . 1 . . . . 11 T H . 16746 1 109 . 1 1 11 11 THR HA H 1 5.101 0.013 . 1 . . . . 11 T HA . 16746 1 110 . 1 1 11 11 THR HB H 1 4.044 0.004 . 1 . . . . 11 T HB . 16746 1 111 . 1 1 11 11 THR HG21 H 1 1.070 0.004 . 1 . . . . 11 T QG2 . 16746 1 112 . 1 1 11 11 THR HG22 H 1 1.070 0.004 . 1 . . . . 11 T QG2 . 16746 1 113 . 1 1 11 11 THR HG23 H 1 1.070 0.004 . 1 . . . . 11 T QG2 . 16746 1 114 . 1 1 11 11 THR C C 13 172.904 0.000 . 1 . . . . 11 T C . 16746 1 115 . 1 1 11 11 THR CA C 13 56.026 0.160 . 1 . . . . 11 T CA . 16746 1 116 . 1 1 11 11 THR CB C 13 69.905 0.032 . 1 . . . . 11 T CB . 16746 1 117 . 1 1 11 11 THR CG2 C 13 21.019 0.030 . 1 . . . . 11 T CG2 . 16746 1 118 . 1 1 11 11 THR N N 15 106.357 0.022 . 1 . . . . 11 T N . 16746 1 119 . 1 1 12 12 PRO HA H 1 4.243 0.004 . 1 . . . . 12 P HA . 16746 1 120 . 1 1 12 12 PRO HB2 H 1 1.788 0.006 . 2 . . . . 12 P QB . 16746 1 121 . 1 1 12 12 PRO HB3 H 1 1.788 0.006 . 2 . . . . 12 P QB . 16746 1 122 . 1 1 12 12 PRO HD2 H 1 3.318 0.000 . 2 . . . . 12 P QD . 16746 1 123 . 1 1 12 12 PRO HD3 H 1 3.318 0.000 . 2 . . . . 12 P QD . 16746 1 124 . 1 1 12 12 PRO HG2 H 1 1.683 0.000 . 2 . . . . 12 P QG . 16746 1 125 . 1 1 12 12 PRO HG3 H 1 1.683 0.000 . 2 . . . . 12 P QG . 16746 1 126 . 1 1 12 12 PRO C C 13 175.192 0.022 . 1 . . . . 12 P C . 16746 1 127 . 1 1 12 12 PRO CA C 13 61.719 0.054 . 1 . . . . 12 P CA . 16746 1 128 . 1 1 12 12 PRO CB C 13 32.950 0.064 . 1 . . . . 12 P CB . 16746 1 129 . 1 1 12 12 PRO CG C 13 27.272 0.038 . 1 . . . . 12 P CG . 16746 1 130 . 1 1 13 13 PHE H H 1 8.676 0.003 . 1 . . . . 13 F H . 16746 1 131 . 1 1 13 13 PHE HA H 1 4.758 0.002 . 1 . . . . 13 F HA . 16746 1 132 . 1 1 13 13 PHE HB2 H 1 2.702 0.012 . 2 . . . . 13 F QB . 16746 1 133 . 1 1 13 13 PHE HB3 H 1 2.702 0.012 . 2 . . . . 13 F QB . 16746 1 134 . 1 1 13 13 PHE HD1 H 1 6.884 0.000 . 3 . . . . 13 F QD . 16746 1 135 . 1 1 13 13 PHE HD2 H 1 6.884 0.000 . 3 . . . . 13 F QD . 16746 1 136 . 1 1 13 13 PHE C C 13 176.308 0.009 . 1 . . . . 13 F C . 16746 1 137 . 1 1 13 13 PHE CA C 13 57.016 0.062 . 1 . . . . 13 F CA . 16746 1 138 . 1 1 13 13 PHE CB C 13 41.013 0.051 . 1 . . . . 13 F CB . 16746 1 139 . 1 1 13 13 PHE N N 15 116.962 0.027 . 1 . . . . 13 F N . 16746 1 140 . 1 1 14 14 GLU H H 1 8.281 0.003 . 1 . . . . 14 E H . 16746 1 141 . 1 1 14 14 GLU HA H 1 3.421 0.007 . 1 . . . . 14 E HA . 16746 1 142 . 1 1 14 14 GLU HB2 H 1 1.963 0.012 . 2 . . . . 14 E QB . 16746 1 143 . 1 1 14 14 GLU HB3 H 1 1.963 0.012 . 2 . . . . 14 E QB . 16746 1 144 . 1 1 14 14 GLU HG2 H 1 2.351 0.003 . 2 . . . . 14 E HG2 . 16746 1 145 . 1 1 14 14 GLU HG3 H 1 2.112 0.003 . 2 . . . . 14 E HG3 . 16746 1 146 . 1 1 14 14 GLU C C 13 176.732 0.023 . 1 . . . . 14 E C . 16746 1 147 . 1 1 14 14 GLU CA C 13 58.029 0.103 . 1 . . . . 14 E CA . 16746 1 148 . 1 1 14 14 GLU CB C 13 29.915 0.017 . 1 . . . . 14 E CB . 16746 1 149 . 1 1 14 14 GLU CG C 13 35.879 0.087 . 1 . . . . 14 E CG . 16746 1 150 . 1 1 14 14 GLU N N 15 119.828 0.018 . 1 . . . . 14 E N . 16746 1 151 . 1 1 15 15 GLY H H 1 9.115 0.009 . 1 . . . . 15 G H . 16746 1 152 . 1 1 15 15 GLY HA2 H 1 4.305 0.003 . 2 . . . . 15 G HA2 . 16746 1 153 . 1 1 15 15 GLY HA3 H 1 3.410 0.006 . 2 . . . . 15 G HA3 . 16746 1 154 . 1 1 15 15 GLY C C 13 173.643 0.000 . 1 . . . . 15 G C . 16746 1 155 . 1 1 15 15 GLY CA C 13 45.130 0.102 . 1 . . . . 15 G CA . 16746 1 156 . 1 1 15 15 GLY N N 15 116.248 0.011 . 1 . . . . 15 G N . 16746 1 157 . 1 1 16 16 GLU H H 1 8.155 0.003 . 1 . . . . 16 E H . 16746 1 158 . 1 1 16 16 GLU HA H 1 4.043 0.005 . 1 . . . . 16 E HA . 16746 1 159 . 1 1 16 16 GLU HB2 H 1 1.914 0.006 . 2 . . . . 16 E HB2 . 16746 1 160 . 1 1 16 16 GLU HB3 H 1 1.544 0.008 . 2 . . . . 16 E HB3 . 16746 1 161 . 1 1 16 16 GLU HG2 H 1 2.074 0.000 . 2 . . . . 16 E QG . 16746 1 162 . 1 1 16 16 GLU HG3 H 1 2.074 0.000 . 2 . . . . 16 E QG . 16746 1 163 . 1 1 16 16 GLU C C 13 174.898 0.012 . 1 . . . . 16 E C . 16746 1 164 . 1 1 16 16 GLU CA C 13 56.817 0.075 . 1 . . . . 16 E CA . 16746 1 165 . 1 1 16 16 GLU CB C 13 31.056 0.141 . 1 . . . . 16 E CB . 16746 1 166 . 1 1 16 16 GLU CG C 13 37.185 0.138 . 1 . . . . 16 E CG . 16746 1 167 . 1 1 16 16 GLU N N 15 123.082 0.026 . 1 . . . . 16 E N . 16746 1 168 . 1 1 17 17 GLU H H 1 8.528 0.002 . 1 . . . . 17 E H . 16746 1 169 . 1 1 17 17 GLU HA H 1 4.728 0.006 . 1 . . . . 17 E HA . 16746 1 170 . 1 1 17 17 GLU HB2 H 1 1.871 0.000 . 2 . . . . 17 E QB . 16746 1 171 . 1 1 17 17 GLU HB3 H 1 1.871 0.000 . 2 . . . . 17 E QB . 16746 1 172 . 1 1 17 17 GLU HG2 H 1 1.978 0.005 . 2 . . . . 17 E QG . 16746 1 173 . 1 1 17 17 GLU HG3 H 1 1.978 0.005 . 2 . . . . 17 E QG . 16746 1 174 . 1 1 17 17 GLU C C 13 176.151 0.017 . 1 . . . . 17 E C . 16746 1 175 . 1 1 17 17 GLU CA C 13 56.084 0.007 . 1 . . . . 17 E CA . 16746 1 176 . 1 1 17 17 GLU CB C 13 30.187 0.000 . 1 . . . . 17 E CB . 16746 1 177 . 1 1 17 17 GLU CG C 13 37.055 0.015 . 1 . . . . 17 E CG . 16746 1 178 . 1 1 17 17 GLU N N 15 125.445 0.050 . 1 . . . . 17 E N . 16746 1 179 . 1 1 18 18 ILE H H 1 9.114 0.005 . 1 . . . . 18 I H . 16746 1 180 . 1 1 18 18 ILE HA H 1 4.713 0.001 . 1 . . . . 18 I HA . 16746 1 181 . 1 1 18 18 ILE HB H 1 2.168 0.003 . 1 . . . . 18 I HB . 16746 1 182 . 1 1 18 18 ILE HD11 H 1 1.108 0.005 . 1 . . . . 18 I QD1 . 16746 1 183 . 1 1 18 18 ILE HD12 H 1 1.108 0.005 . 1 . . . . 18 I QD1 . 16746 1 184 . 1 1 18 18 ILE HD13 H 1 1.108 0.005 . 1 . . . . 18 I QD1 . 16746 1 185 . 1 1 18 18 ILE HG21 H 1 0.889 0.006 . 1 . . . . 18 I QG2 . 16746 1 186 . 1 1 18 18 ILE HG22 H 1 0.889 0.006 . 1 . . . . 18 I QG2 . 16746 1 187 . 1 1 18 18 ILE HG23 H 1 0.889 0.006 . 1 . . . . 18 I QG2 . 16746 1 188 . 1 1 18 18 ILE C C 13 173.964 0.028 . 1 . . . . 18 I C . 16746 1 189 . 1 1 18 18 ILE CA C 13 59.004 0.030 . 1 . . . . 18 I CA . 16746 1 190 . 1 1 18 18 ILE CB C 13 42.199 0.065 . 1 . . . . 18 I CB . 16746 1 191 . 1 1 18 18 ILE CD1 C 13 16.080 0.049 . 1 . . . . 18 I CD1 . 16746 1 192 . 1 1 18 18 ILE CG1 C 13 25.583 0.000 . 1 . . . . 18 I CG1 . 16746 1 193 . 1 1 18 18 ILE CG2 C 13 18.981 0.018 . 1 . . . . 18 I CG2 . 16746 1 194 . 1 1 18 18 ILE N N 15 122.248 0.057 . 1 . . . . 18 I N . 16746 1 195 . 1 1 19 19 THR H H 1 8.742 0.007 . 1 . . . . 19 T H . 16746 1 196 . 1 1 19 19 THR HA H 1 4.900 0.006 . 1 . . . . 19 T HA . 16746 1 197 . 1 1 19 19 THR HB H 1 3.740 0.005 . 1 . . . . 19 T HB . 16746 1 198 . 1 1 19 19 THR HG21 H 1 1.065 0.006 . 1 . . . . 19 T QG2 . 16746 1 199 . 1 1 19 19 THR HG22 H 1 1.065 0.006 . 1 . . . . 19 T QG2 . 16746 1 200 . 1 1 19 19 THR HG23 H 1 1.065 0.006 . 1 . . . . 19 T QG2 . 16746 1 201 . 1 1 19 19 THR C C 13 174.859 0.025 . 1 . . . . 19 T C . 16746 1 202 . 1 1 19 19 THR CA C 13 62.223 0.120 . 1 . . . . 19 T CA . 16746 1 203 . 1 1 19 19 THR CB C 13 70.753 0.042 . 1 . . . . 19 T CB . 16746 1 204 . 1 1 19 19 THR CG2 C 13 22.255 0.024 . 1 . . . . 19 T CG2 . 16746 1 205 . 1 1 19 19 THR N N 15 116.908 0.054 . 1 . . . . 19 T N . 16746 1 206 . 1 1 20 20 VAL H H 1 9.623 0.004 . 1 . . . . 20 V H . 16746 1 207 . 1 1 20 20 VAL HA H 1 4.426 0.008 . 1 . . . . 20 V HA . 16746 1 208 . 1 1 20 20 VAL HB H 1 1.979 0.006 . 1 . . . . 20 V HB . 16746 1 209 . 1 1 20 20 VAL HG11 H 1 0.627 0.000 . 2 . . . . 20 V QG1 . 16746 1 210 . 1 1 20 20 VAL HG12 H 1 0.627 0.000 . 2 . . . . 20 V QG1 . 16746 1 211 . 1 1 20 20 VAL HG13 H 1 0.627 0.000 . 2 . . . . 20 V QG1 . 16746 1 212 . 1 1 20 20 VAL HG21 H 1 0.835 0.000 . 2 . . . . 20 V QG2 . 16746 1 213 . 1 1 20 20 VAL HG22 H 1 0.835 0.000 . 2 . . . . 20 V QG2 . 16746 1 214 . 1 1 20 20 VAL HG23 H 1 0.835 0.000 . 2 . . . . 20 V QG2 . 16746 1 215 . 1 1 20 20 VAL C C 13 174.216 0.027 . 1 . . . . 20 V C . 16746 1 216 . 1 1 20 20 VAL CA C 13 61.926 0.044 . 1 . . . . 20 V CA . 16746 1 217 . 1 1 20 20 VAL CB C 13 32.722 0.062 . 1 . . . . 20 V CB . 16746 1 218 . 1 1 20 20 VAL CG2 C 13 20.948 0.000 . 2 . . . . 20 V CG2 . 16746 1 219 . 1 1 20 20 VAL N N 15 132.209 0.019 . 1 . . . . 20 V N . 16746 1 220 . 1 1 21 21 SER H H 1 9.036 0.002 . 1 . . . . 21 S H . 16746 1 221 . 1 1 21 21 SER HA H 1 5.726 0.006 . 1 . . . . 21 S HA . 16746 1 222 . 1 1 21 21 SER HB2 H 1 3.712 0.008 . 2 . . . . 21 S HB2 . 16746 1 223 . 1 1 21 21 SER HB3 H 1 3.463 0.004 . 2 . . . . 21 S HB3 . 16746 1 224 . 1 1 21 21 SER C C 13 172.510 0.023 . 1 . . . . 21 S C . 16746 1 225 . 1 1 21 21 SER CA C 13 56.748 0.063 . 1 . . . . 21 S CA . 16746 1 226 . 1 1 21 21 SER CB C 13 64.623 0.146 . 1 . . . . 21 S CB . 16746 1 227 . 1 1 21 21 SER N N 15 121.835 0.025 . 1 . . . . 21 S N . 16746 1 228 . 1 1 22 22 ALA H H 1 9.244 0.003 . 1 . . . . 22 A H . 16746 1 229 . 1 1 22 22 ALA HA H 1 5.240 0.006 . 1 . . . . 22 A HA . 16746 1 230 . 1 1 22 22 ALA HB1 H 1 0.965 0.004 . 1 . . . . 22 A QB . 16746 1 231 . 1 1 22 22 ALA HB2 H 1 0.965 0.004 . 1 . . . . 22 A QB . 16746 1 232 . 1 1 22 22 ALA HB3 H 1 0.965 0.004 . 1 . . . . 22 A QB . 16746 1 233 . 1 1 22 22 ALA C C 13 174.882 0.021 . 1 . . . . 22 A C . 16746 1 234 . 1 1 22 22 ALA CA C 13 49.794 0.087 . 1 . . . . 22 A CA . 16746 1 235 . 1 1 22 22 ALA CB C 13 21.224 0.049 . 1 . . . . 22 A CB . 16746 1 236 . 1 1 22 22 ALA N N 15 126.466 0.009 . 1 . . . . 22 A N . 16746 1 237 . 1 1 23 23 ARG H H 1 8.539 0.004 . 1 . . . . 23 R H . 16746 1 238 . 1 1 23 23 ARG HA H 1 4.835 0.008 . 1 . . . . 23 R HA . 16746 1 239 . 1 1 23 23 ARG HB2 H 1 1.541 0.008 . 2 . . . . 23 R QB . 16746 1 240 . 1 1 23 23 ARG HB3 H 1 1.541 0.008 . 2 . . . . 23 R QB . 16746 1 241 . 1 1 23 23 ARG HD2 H 1 3.055 0.007 . 2 . . . . 23 R QD . 16746 1 242 . 1 1 23 23 ARG HD3 H 1 3.055 0.007 . 2 . . . . 23 R QD . 16746 1 243 . 1 1 23 23 ARG HG2 H 1 1.501 0.004 . 2 . . . . 23 R QG . 16746 1 244 . 1 1 23 23 ARG HG3 H 1 1.501 0.004 . 2 . . . . 23 R QG . 16746 1 245 . 1 1 23 23 ARG C C 13 174.878 0.000 . 1 . . . . 23 R C . 16746 1 246 . 1 1 23 23 ARG CA C 13 55.376 0.109 . 1 . . . . 23 R CA . 16746 1 247 . 1 1 23 23 ARG CB C 13 31.843 0.067 . 1 . . . . 23 R CB . 16746 1 248 . 1 1 23 23 ARG CD C 13 43.418 0.162 . 1 . . . . 23 R CD . 16746 1 249 . 1 1 23 23 ARG CG C 13 27.906 0.003 . 1 . . . . 23 R CG . 16746 1 250 . 1 1 23 23 ARG N N 15 124.056 0.038 . 1 . . . . 23 R N . 16746 1 251 . 1 1 24 24 VAL H H 1 8.729 0.002 . 1 . . . . 24 V H . 16746 1 252 . 1 1 24 24 VAL HA H 1 4.169 0.009 . 1 . . . . 24 V HA . 16746 1 253 . 1 1 24 24 VAL HB H 1 1.654 0.009 . 1 . . . . 24 V HB . 16746 1 254 . 1 1 24 24 VAL HG11 H 1 0.766 0.009 . 1 . . . . 24 V QG1 . 16746 1 255 . 1 1 24 24 VAL HG12 H 1 0.766 0.009 . 1 . . . . 24 V QG1 . 16746 1 256 . 1 1 24 24 VAL HG13 H 1 0.766 0.009 . 1 . . . . 24 V QG1 . 16746 1 257 . 1 1 24 24 VAL C C 13 174.921 0.018 . 1 . . . . 24 V C . 16746 1 258 . 1 1 24 24 VAL CA C 13 61.409 0.093 . 1 . . . . 24 V CA . 16746 1 259 . 1 1 24 24 VAL CB C 13 34.661 0.066 . 1 . . . . 24 V CB . 16746 1 260 . 1 1 24 24 VAL CG1 C 13 21.441 0.010 . 2 . . . . 24 V CG1 . 16746 1 261 . 1 1 24 24 VAL N N 15 125.144 0.019 . 1 . . . . 24 V N . 16746 1 262 . 1 1 25 25 THR H H 1 8.722 0.002 . 1 . . . . 25 T H . 16746 1 263 . 1 1 25 25 THR HA H 1 4.861 0.006 . 1 . . . . 25 T HA . 16746 1 264 . 1 1 25 25 THR HB H 1 3.846 0.005 . 1 . . . . 25 T HB . 16746 1 265 . 1 1 25 25 THR HG21 H 1 0.983 0.008 . 1 . . . . 25 T QG2 . 16746 1 266 . 1 1 25 25 THR HG22 H 1 0.983 0.008 . 1 . . . . 25 T QG2 . 16746 1 267 . 1 1 25 25 THR HG23 H 1 0.983 0.008 . 1 . . . . 25 T QG2 . 16746 1 268 . 1 1 25 25 THR C C 13 173.913 0.026 . 1 . . . . 25 T C . 16746 1 269 . 1 1 25 25 THR CA C 13 61.689 0.135 . 1 . . . . 25 T CA . 16746 1 270 . 1 1 25 25 THR CB C 13 70.261 0.044 . 1 . . . . 25 T CB . 16746 1 271 . 1 1 25 25 THR CG2 C 13 21.375 0.088 . 1 . . . . 25 T CG2 . 16746 1 272 . 1 1 25 25 THR N N 15 123.567 0.017 . 1 . . . . 25 T N . 16746 1 273 . 1 1 26 26 ASN H H 1 8.413 0.003 . 1 . . . . 26 N H . 16746 1 274 . 1 1 26 26 ASN HA H 1 4.806 0.010 . 1 . . . . 26 N HA . 16746 1 275 . 1 1 26 26 ASN HB2 H 1 3.246 0.004 . 2 . . . . 26 N HB2 . 16746 1 276 . 1 1 26 26 ASN HB3 H 1 2.267 0.005 . 2 . . . . 26 N HB3 . 16746 1 277 . 1 1 26 26 ASN CA C 13 52.134 0.100 . 1 . . . . 26 N CA . 16746 1 278 . 1 1 26 26 ASN CB C 13 38.362 0.078 . 1 . . . . 26 N CB . 16746 1 279 . 1 1 26 26 ASN N N 15 122.641 0.014 . 1 . . . . 26 N N . 16746 1 280 . 1 1 27 27 ARG H H 1 8.957 0.005 . 1 . . . . 27 R H . 16746 1 281 . 1 1 27 27 ARG HA H 1 4.583 0.011 . 1 . . . . 27 R HA . 16746 1 282 . 1 1 27 27 ARG HB2 H 1 2.088 0.003 . 2 . . . . 27 R HB2 . 16746 1 283 . 1 1 27 27 ARG HB3 H 1 1.623 0.011 . 2 . . . . 27 R HB3 . 16746 1 284 . 1 1 27 27 ARG HD2 H 1 3.183 0.005 . 2 . . . . 27 R QD . 16746 1 285 . 1 1 27 27 ARG HD3 H 1 3.183 0.005 . 2 . . . . 27 R QD . 16746 1 286 . 1 1 27 27 ARG HG2 H 1 1.556 0.003 . 2 . . . . 27 R QG . 16746 1 287 . 1 1 27 27 ARG HG3 H 1 1.556 0.003 . 2 . . . . 27 R QG . 16746 1 288 . 1 1 27 27 ARG C C 13 176.684 0.008 . 1 . . . . 27 R C . 16746 1 289 . 1 1 27 27 ARG CA C 13 55.282 0.030 . 1 . . . . 27 R CA . 16746 1 290 . 1 1 27 27 ARG CB C 13 29.653 0.036 . 1 . . . . 27 R CB . 16746 1 291 . 1 1 27 27 ARG CD C 13 43.414 0.130 . 1 . . . . 27 R CD . 16746 1 292 . 1 1 27 27 ARG CG C 13 28.063 0.089 . 1 . . . . 27 R CG . 16746 1 293 . 1 1 27 27 ARG N N 15 127.783 0.015 . 1 . . . . 27 R N . 16746 1 294 . 1 1 28 28 GLY H H 1 8.245 0.004 . 1 . . . . 28 G H . 16746 1 295 . 1 1 28 28 GLY HA2 H 1 4.396 0.008 . 2 . . . . 28 G HA2 . 16746 1 296 . 1 1 28 28 GLY HA3 H 1 3.917 0.003 . 2 . . . . 28 G HA3 . 16746 1 297 . 1 1 28 28 GLY C C 13 172.669 0.041 . 1 . . . . 28 G C . 16746 1 298 . 1 1 28 28 GLY CA C 13 44.471 0.088 . 1 . . . . 28 G CA . 16746 1 299 . 1 1 28 28 GLY N N 15 108.723 0.016 . 1 . . . . 28 G N . 16746 1 300 . 1 1 29 29 ALA H H 1 8.233 0.002 . 1 . . . . 29 A H . 16746 1 301 . 1 1 29 29 ALA HA H 1 4.350 0.006 . 1 . . . . 29 A HA . 16746 1 302 . 1 1 29 29 ALA HB1 H 1 1.374 0.005 . 1 . . . . 29 A QB . 16746 1 303 . 1 1 29 29 ALA HB2 H 1 1.374 0.005 . 1 . . . . 29 A QB . 16746 1 304 . 1 1 29 29 ALA HB3 H 1 1.374 0.005 . 1 . . . . 29 A QB . 16746 1 305 . 1 1 29 29 ALA C C 13 176.425 0.009 . 1 . . . . 29 A C . 16746 1 306 . 1 1 29 29 ALA CA C 13 52.172 0.029 . 1 . . . . 29 A CA . 16746 1 307 . 1 1 29 29 ALA CB C 13 19.681 0.063 . 1 . . . . 29 A CB . 16746 1 308 . 1 1 29 29 ALA N N 15 118.796 0.025 . 1 . . . . 29 A N . 16746 1 309 . 1 1 30 30 ALA H H 1 7.609 0.004 . 1 . . . . 30 A H . 16746 1 310 . 1 1 30 30 ALA HA H 1 4.545 0.005 . 1 . . . . 30 A HA . 16746 1 311 . 1 1 30 30 ALA HB1 H 1 1.340 0.006 . 1 . . . . 30 A QB . 16746 1 312 . 1 1 30 30 ALA HB2 H 1 1.340 0.006 . 1 . . . . 30 A QB . 16746 1 313 . 1 1 30 30 ALA HB3 H 1 1.340 0.006 . 1 . . . . 30 A QB . 16746 1 314 . 1 1 30 30 ALA C C 13 176.634 0.018 . 1 . . . . 30 A C . 16746 1 315 . 1 1 30 30 ALA CA C 13 50.037 0.090 . 1 . . . . 30 A CA . 16746 1 316 . 1 1 30 30 ALA CB C 13 22.330 0.046 . 1 . . . . 30 A CB . 16746 1 317 . 1 1 30 30 ALA N N 15 119.918 0.023 . 1 . . . . 30 A N . 16746 1 318 . 1 1 31 31 GLU H H 1 8.703 0.004 . 1 . . . . 31 E H . 16746 1 319 . 1 1 31 31 GLU HA H 1 3.683 0.008 . 1 . . . . 31 E HA . 16746 1 320 . 1 1 31 31 GLU HB2 H 1 1.874 0.000 . 2 . . . . 31 E QB . 16746 1 321 . 1 1 31 31 GLU HB3 H 1 1.874 0.000 . 2 . . . . 31 E QB . 16746 1 322 . 1 1 31 31 GLU HG2 H 1 2.076 0.000 . 2 . . . . 31 E HG2 . 16746 1 323 . 1 1 31 31 GLU HG3 H 1 1.824 0.002 . 2 . . . . 31 E HG3 . 16746 1 324 . 1 1 31 31 GLU C C 13 174.210 0.019 . 1 . . . . 31 E C . 16746 1 325 . 1 1 31 31 GLU CA C 13 57.967 0.087 . 1 . . . . 31 E CA . 16746 1 326 . 1 1 31 31 GLU CB C 13 30.529 0.005 . 1 . . . . 31 E CB . 16746 1 327 . 1 1 31 31 GLU CG C 13 37.059 0.108 . 1 . . . . 31 E CG . 16746 1 328 . 1 1 31 31 GLU N N 15 122.339 0.026 . 1 . . . . 31 E N . 16746 1 329 . 1 1 32 32 ALA H H 1 7.947 0.005 . 1 . . . . 32 A H . 16746 1 330 . 1 1 32 32 ALA HA H 1 4.573 0.004 . 1 . . . . 32 A HA . 16746 1 331 . 1 1 32 32 ALA HB1 H 1 1.149 0.005 . 1 . . . . 32 A QB . 16746 1 332 . 1 1 32 32 ALA HB2 H 1 1.149 0.005 . 1 . . . . 32 A QB . 16746 1 333 . 1 1 32 32 ALA HB3 H 1 1.149 0.005 . 1 . . . . 32 A QB . 16746 1 334 . 1 1 32 32 ALA C C 13 176.282 0.016 . 1 . . . . 32 A C . 16746 1 335 . 1 1 32 32 ALA CA C 13 50.697 0.083 . 1 . . . . 32 A CA . 16746 1 336 . 1 1 32 32 ALA CB C 13 20.810 0.066 . 1 . . . . 32 A CB . 16746 1 337 . 1 1 32 32 ALA N N 15 128.462 0.010 . 1 . . . . 32 A N . 16746 1 338 . 1 1 33 33 HIS H H 1 8.664 0.002 . 1 . . . . 33 H H . 16746 1 339 . 1 1 33 33 HIS HA H 1 5.210 0.009 . 1 . . . . 33 H HA . 16746 1 340 . 1 1 33 33 HIS HB2 H 1 3.014 0.004 . 2 . . . . 33 H QB . 16746 1 341 . 1 1 33 33 HIS HB3 H 1 3.014 0.004 . 2 . . . . 33 H QB . 16746 1 342 . 1 1 33 33 HIS HD2 H 1 7.014 0.002 . 1 . . . . 33 H HD2 . 16746 1 343 . 1 1 33 33 HIS C C 13 173.957 0.022 . 1 . . . . 33 H C . 16746 1 344 . 1 1 33 33 HIS CA C 13 54.179 0.023 . 1 . . . . 33 H CA . 16746 1 345 . 1 1 33 33 HIS CB C 13 33.274 0.062 . 1 . . . . 33 H CB . 16746 1 346 . 1 1 33 33 HIS CD2 C 13 118.995 0.021 . 1 . . . . 33 H CD2 . 16746 1 347 . 1 1 33 33 HIS N N 15 118.883 0.026 . 1 . . . . 33 H N . 16746 1 348 . 1 1 34 34 ASN H H 1 8.781 0.002 . 1 . . . . 34 N H . 16746 1 349 . 1 1 34 34 ASN HA H 1 4.102 0.008 . 1 . . . . 34 N HA . 16746 1 350 . 1 1 34 34 ASN HB2 H 1 2.852 0.003 . 2 . . . . 34 N HB2 . 16746 1 351 . 1 1 34 34 ASN HB3 H 1 2.548 0.006 . 2 . . . . 34 N HB3 . 16746 1 352 . 1 1 34 34 ASN C C 13 174.020 0.007 . 1 . . . . 34 N C . 16746 1 353 . 1 1 34 34 ASN CA C 13 54.181 0.125 . 1 . . . . 34 N CA . 16746 1 354 . 1 1 34 34 ASN CB C 13 37.006 0.092 . 1 . . . . 34 N CB . 16746 1 355 . 1 1 34 34 ASN N N 15 121.329 0.014 . 1 . . . . 34 N N . 16746 1 356 . 1 1 35 35 VAL H H 1 8.523 0.003 . 1 . . . . 35 V H . 16746 1 357 . 1 1 35 35 VAL HA H 1 4.173 0.010 . 1 . . . . 35 V HA . 16746 1 358 . 1 1 35 35 VAL HB H 1 1.948 0.004 . 1 . . . . 35 V HB . 16746 1 359 . 1 1 35 35 VAL HG11 H 1 0.815 0.001 . 2 . . . . 35 V QG1 . 16746 1 360 . 1 1 35 35 VAL HG12 H 1 0.815 0.001 . 2 . . . . 35 V QG1 . 16746 1 361 . 1 1 35 35 VAL HG13 H 1 0.815 0.001 . 2 . . . . 35 V QG1 . 16746 1 362 . 1 1 35 35 VAL HG21 H 1 0.704 0.000 . 2 . . . . 35 V QG2 . 16746 1 363 . 1 1 35 35 VAL HG22 H 1 0.704 0.000 . 2 . . . . 35 V QG2 . 16746 1 364 . 1 1 35 35 VAL HG23 H 1 0.704 0.000 . 2 . . . . 35 V QG2 . 16746 1 365 . 1 1 35 35 VAL C C 13 173.461 0.000 . 1 . . . . 35 V C . 16746 1 366 . 1 1 35 35 VAL CA C 13 60.685 0.100 . 1 . . . . 35 V CA . 16746 1 367 . 1 1 35 35 VAL CB C 13 34.192 0.099 . 1 . . . . 35 V CB . 16746 1 368 . 1 1 35 35 VAL N N 15 122.549 0.033 . 1 . . . . 35 V N . 16746 1 369 . 1 1 36 36 PRO HA H 1 5.147 0.006 . 1 . . . . 36 P HA . 16746 1 370 . 1 1 36 36 PRO HB2 H 1 2.282 0.008 . 2 . . . . 36 P HB2 . 16746 1 371 . 1 1 36 36 PRO HB3 H 1 1.780 0.005 . 2 . . . . 36 P HB3 . 16746 1 372 . 1 1 36 36 PRO HD2 H 1 3.716 0.000 . 2 . . . . 36 P QD . 16746 1 373 . 1 1 36 36 PRO HD3 H 1 3.716 0.000 . 2 . . . . 36 P QD . 16746 1 374 . 1 1 36 36 PRO HG2 H 1 2.281 0.000 . 2 . . . . 36 P HG2 . 16746 1 375 . 1 1 36 36 PRO HG3 H 1 1.997 0.000 . 2 . . . . 36 P HG3 . 16746 1 376 . 1 1 36 36 PRO C C 13 176.661 0.016 . 1 . . . . 36 P C . 16746 1 377 . 1 1 36 36 PRO CA C 13 61.858 0.054 . 1 . . . . 36 P CA . 16746 1 378 . 1 1 36 36 PRO CB C 13 32.496 0.097 . 1 . . . . 36 P CB . 16746 1 379 . 1 1 36 36 PRO CD C 13 51.228 0.103 . 1 . . . . 36 P CD . 16746 1 380 . 1 1 36 36 PRO CG C 13 28.251 0.107 . 1 . . . . 36 P CG . 16746 1 381 . 1 1 37 37 VAL H H 1 8.852 0.004 . 1 . . . . 37 V H . 16746 1 382 . 1 1 37 37 VAL HA H 1 4.691 0.006 . 1 . . . . 37 V HA . 16746 1 383 . 1 1 37 37 VAL HB H 1 1.637 0.007 . 1 . . . . 37 V HB . 16746 1 384 . 1 1 37 37 VAL HG11 H 1 0.549 0.000 . 1 . . . . 37 V QG1 . 16746 1 385 . 1 1 37 37 VAL HG12 H 1 0.549 0.000 . 1 . . . . 37 V QG1 . 16746 1 386 . 1 1 37 37 VAL HG13 H 1 0.549 0.000 . 1 . . . . 37 V QG1 . 16746 1 387 . 1 1 37 37 VAL HG21 H 1 0.864 0.004 . 1 . . . . 37 V QG2 . 16746 1 388 . 1 1 37 37 VAL HG22 H 1 0.864 0.004 . 1 . . . . 37 V QG2 . 16746 1 389 . 1 1 37 37 VAL HG23 H 1 0.864 0.004 . 1 . . . . 37 V QG2 . 16746 1 390 . 1 1 37 37 VAL C C 13 174.333 0.014 . 1 . . . . 37 V C . 16746 1 391 . 1 1 37 37 VAL CA C 13 61.360 0.064 . 1 . . . . 37 V CA . 16746 1 392 . 1 1 37 37 VAL CB C 13 35.734 0.041 . 1 . . . . 37 V CB . 16746 1 393 . 1 1 37 37 VAL CG1 C 13 20.416 0.000 . 2 . . . . 37 V CG1 . 16746 1 394 . 1 1 37 37 VAL CG2 C 13 22.398 0.026 . 2 . . . . 37 V CG2 . 16746 1 395 . 1 1 37 37 VAL N N 15 122.152 0.017 . 1 . . . . 37 V N . 16746 1 396 . 1 1 38 38 ALA H H 1 8.612 0.007 . 1 . . . . 38 A H . 16746 1 397 . 1 1 38 38 ALA HA H 1 5.056 0.006 . 1 . . . . 38 A HA . 16746 1 398 . 1 1 38 38 ALA HB1 H 1 1.167 0.006 . 1 . . . . 38 A QB . 16746 1 399 . 1 1 38 38 ALA HB2 H 1 1.167 0.006 . 1 . . . . 38 A QB . 16746 1 400 . 1 1 38 38 ALA HB3 H 1 1.167 0.006 . 1 . . . . 38 A QB . 16746 1 401 . 1 1 38 38 ALA C C 13 174.776 0.056 . 1 . . . . 38 A C . 16746 1 402 . 1 1 38 38 ALA CA C 13 49.969 0.081 . 1 . . . . 38 A CA . 16746 1 403 . 1 1 38 38 ALA CB C 13 23.309 0.055 . 1 . . . . 38 A CB . 16746 1 404 . 1 1 38 38 ALA N N 15 126.460 0.059 . 1 . . . . 38 A N . 16746 1 405 . 1 1 39 39 VAL H H 1 8.361 0.005 . 1 . . . . 39 V H . 16746 1 406 . 1 1 39 39 VAL HA H 1 5.086 0.005 . 1 . . . . 39 V HA . 16746 1 407 . 1 1 39 39 VAL HB H 1 1.430 0.004 . 1 . . . . 39 V HB . 16746 1 408 . 1 1 39 39 VAL HG11 H 1 0.607 0.006 . 2 . . . . 39 V QG1 . 16746 1 409 . 1 1 39 39 VAL HG12 H 1 0.607 0.006 . 2 . . . . 39 V QG1 . 16746 1 410 . 1 1 39 39 VAL HG13 H 1 0.607 0.006 . 2 . . . . 39 V QG1 . 16746 1 411 . 1 1 39 39 VAL HG21 H 1 0.565 0.007 . 2 . . . . 39 V QG2 . 16746 1 412 . 1 1 39 39 VAL HG22 H 1 0.565 0.007 . 2 . . . . 39 V QG2 . 16746 1 413 . 1 1 39 39 VAL HG23 H 1 0.565 0.007 . 2 . . . . 39 V QG2 . 16746 1 414 . 1 1 39 39 VAL C C 13 174.511 0.041 . 1 . . . . 39 V C . 16746 1 415 . 1 1 39 39 VAL CA C 13 60.415 0.086 . 1 . . . . 39 V CA . 16746 1 416 . 1 1 39 39 VAL CB C 13 33.885 0.051 . 1 . . . . 39 V CB . 16746 1 417 . 1 1 39 39 VAL CG1 C 13 21.457 0.089 . 2 . . . . 39 V CG1 . 16746 1 418 . 1 1 39 39 VAL N N 15 120.755 0.014 . 1 . . . . 39 V N . 16746 1 419 . 1 1 40 40 TYR H H 1 9.776 0.003 . 1 . . . . 40 Y H . 16746 1 420 . 1 1 40 40 TYR HA H 1 5.060 0.008 . 1 . . . . 40 Y HA . 16746 1 421 . 1 1 40 40 TYR HB2 H 1 2.655 0.009 . 2 . . . . 40 Y QB . 16746 1 422 . 1 1 40 40 TYR HB3 H 1 2.655 0.009 . 2 . . . . 40 Y QB . 16746 1 423 . 1 1 40 40 TYR HD1 H 1 6.590 0.004 . 3 . . . . 40 Y QD . 16746 1 424 . 1 1 40 40 TYR HD2 H 1 6.590 0.004 . 3 . . . . 40 Y QD . 16746 1 425 . 1 1 40 40 TYR HE1 H 1 6.664 0.001 . 3 . . . . 40 Y QE . 16746 1 426 . 1 1 40 40 TYR HE2 H 1 6.664 0.001 . 3 . . . . 40 Y QE . 16746 1 427 . 1 1 40 40 TYR C C 13 174.046 0.021 . 1 . . . . 40 Y C . 16746 1 428 . 1 1 40 40 TYR CA C 13 56.875 0.085 . 1 . . . . 40 Y CA . 16746 1 429 . 1 1 40 40 TYR CB C 13 43.327 0.084 . 1 . . . . 40 Y CB . 16746 1 430 . 1 1 40 40 TYR CD1 C 13 132.380 0.048 . 3 . . . . 40 Y CD1 . 16746 1 431 . 1 1 40 40 TYR CE1 C 13 119.266 0.001 . 3 . . . . 40 Y CE1 . 16746 1 432 . 1 1 40 40 TYR N N 15 125.777 0.035 . 1 . . . . 40 Y N . 16746 1 433 . 1 1 41 41 LEU H H 1 8.925 0.006 . 1 . . . . 41 L H . 16746 1 434 . 1 1 41 41 LEU HA H 1 4.702 0.006 . 1 . . . . 41 L HA . 16746 1 435 . 1 1 41 41 LEU HB2 H 1 1.909 0.009 . 2 . . . . 41 L HB2 . 16746 1 436 . 1 1 41 41 LEU HB3 H 1 1.195 0.004 . 2 . . . . 41 L HB3 . 16746 1 437 . 1 1 41 41 LEU HD21 H 1 0.918 0.005 . 1 . . . . 41 L QD2 . 16746 1 438 . 1 1 41 41 LEU HD22 H 1 0.918 0.005 . 1 . . . . 41 L QD2 . 16746 1 439 . 1 1 41 41 LEU HD23 H 1 0.918 0.005 . 1 . . . . 41 L QD2 . 16746 1 440 . 1 1 41 41 LEU HG H 1 0.974 0.008 . 1 . . . . 41 L HG . 16746 1 441 . 1 1 41 41 LEU C C 13 176.529 0.000 . 1 . . . . 41 L C . 16746 1 442 . 1 1 41 41 LEU CA C 13 54.067 0.133 . 1 . . . . 41 L CA . 16746 1 443 . 1 1 41 41 LEU CB C 13 42.609 0.105 . 1 . . . . 41 L CB . 16746 1 444 . 1 1 41 41 LEU CD2 C 13 24.905 0.082 . 2 . . . . 41 L CD2 . 16746 1 445 . 1 1 41 41 LEU CG C 13 26.110 0.115 . 1 . . . . 41 L CG . 16746 1 446 . 1 1 41 41 LEU N N 15 122.250 0.033 . 1 . . . . 41 L N . 16746 1 447 . 1 1 42 42 GLY H H 1 8.618 0.002 . 1 . . . . 42 G H . 16746 1 448 . 1 1 42 42 GLY HA2 H 1 4.295 0.005 . 2 . . . . 42 G HA2 . 16746 1 449 . 1 1 42 42 GLY HA3 H 1 3.510 0.002 . 2 . . . . 42 G HA3 . 16746 1 450 . 1 1 42 42 GLY C C 13 170.094 0.053 . 1 . . . . 42 G C . 16746 1 451 . 1 1 42 42 GLY CA C 13 43.657 0.065 . 1 . . . . 42 G CA . 16746 1 452 . 1 1 42 42 GLY N N 15 114.930 0.025 . 1 . . . . 42 G N . 16746 1 453 . 1 1 43 43 ASN H H 1 8.003 0.004 . 1 . . . . 43 N H . 16746 1 454 . 1 1 43 43 ASN C C 13 176.630 0.000 . 1 . . . . 43 N C . 16746 1 455 . 1 1 43 43 ASN CA C 13 50.024 0.000 . 1 . . . . 43 N CA . 16746 1 456 . 1 1 43 43 ASN CB C 13 38.756 0.000 . 1 . . . . 43 N CB . 16746 1 457 . 1 1 43 43 ASN N N 15 116.432 0.125 . 1 . . . . 43 N N . 16746 1 458 . 1 1 44 44 PRO HA H 1 3.470 0.005 . 1 . . . . 44 P HA . 16746 1 459 . 1 1 44 44 PRO HB2 H 1 1.354 0.005 . 2 . . . . 44 P HB2 . 16746 1 460 . 1 1 44 44 PRO HB3 H 1 0.618 0.010 . 2 . . . . 44 P HB3 . 16746 1 461 . 1 1 44 44 PRO HD2 H 1 2.994 0.002 . 2 . . . . 44 P HD2 . 16746 1 462 . 1 1 44 44 PRO HD3 H 1 2.793 0.000 . 2 . . . . 44 P HD3 . 16746 1 463 . 1 1 44 44 PRO HG2 H 1 1.289 0.002 . 2 . . . . 44 P HG2 . 16746 1 464 . 1 1 44 44 PRO HG3 H 1 0.738 0.008 . 2 . . . . 44 P HG3 . 16746 1 465 . 1 1 44 44 PRO C C 13 176.852 0.008 . 1 . . . . 44 P C . 16746 1 466 . 1 1 44 44 PRO CA C 13 64.239 0.051 . 1 . . . . 44 P CA . 16746 1 467 . 1 1 44 44 PRO CB C 13 30.701 0.097 . 1 . . . . 44 P CB . 16746 1 468 . 1 1 44 44 PRO CD C 13 50.173 0.000 . 1 . . . . 44 P CD . 16746 1 469 . 1 1 44 44 PRO CG C 13 26.304 0.147 . 1 . . . . 44 P CG . 16746 1 470 . 1 1 45 45 ALA H H 1 7.480 0.007 . 1 . . . . 45 A H . 16746 1 471 . 1 1 45 45 ALA HA H 1 4.165 0.007 . 1 . . . . 45 A HA . 16746 1 472 . 1 1 45 45 ALA HB1 H 1 1.228 0.005 . 1 . . . . 45 A QB . 16746 1 473 . 1 1 45 45 ALA HB2 H 1 1.228 0.005 . 1 . . . . 45 A QB . 16746 1 474 . 1 1 45 45 ALA HB3 H 1 1.228 0.005 . 1 . . . . 45 A QB . 16746 1 475 . 1 1 45 45 ALA C C 13 177.673 0.018 . 1 . . . . 45 A C . 16746 1 476 . 1 1 45 45 ALA CA C 13 52.903 0.101 . 1 . . . . 45 A CA . 16746 1 477 . 1 1 45 45 ALA CB C 13 19.066 0.042 . 1 . . . . 45 A CB . 16746 1 478 . 1 1 45 45 ALA N N 15 118.399 0.021 . 1 . . . . 45 A N . 16746 1 479 . 1 1 46 46 GLN H H 1 7.551 0.005 . 1 . . . . 46 Q H . 16746 1 480 . 1 1 46 46 GLN HA H 1 4.532 0.004 . 1 . . . . 46 Q HA . 16746 1 481 . 1 1 46 46 GLN HB2 H 1 2.243 0.005 . 2 . . . . 46 Q HB2 . 16746 1 482 . 1 1 46 46 GLN HB3 H 1 1.567 0.003 . 2 . . . . 46 Q HB3 . 16746 1 483 . 1 1 46 46 GLN HG2 H 1 2.112 0.009 . 2 . . . . 46 Q QG . 16746 1 484 . 1 1 46 46 GLN HG3 H 1 2.112 0.009 . 2 . . . . 46 Q QG . 16746 1 485 . 1 1 46 46 GLN C C 13 175.957 0.010 . 1 . . . . 46 Q C . 16746 1 486 . 1 1 46 46 GLN CA C 13 53.858 0.005 . 1 . . . . 46 Q CA . 16746 1 487 . 1 1 46 46 GLN CB C 13 29.733 0.048 . 1 . . . . 46 Q CB . 16746 1 488 . 1 1 46 46 GLN CG C 13 33.665 0.085 . 1 . . . . 46 Q CG . 16746 1 489 . 1 1 46 46 GLN N N 15 117.538 0.011 . 1 . . . . 46 Q N . 16746 1 490 . 1 1 47 47 GLY H H 1 8.051 0.003 . 1 . . . . 47 G H . 16746 1 491 . 1 1 47 47 GLY HA2 H 1 4.097 0.004 . 2 . . . . 47 G HA2 . 16746 1 492 . 1 1 47 47 GLY HA3 H 1 3.648 0.004 . 2 . . . . 47 G HA3 . 16746 1 493 . 1 1 47 47 GLY C C 13 174.952 0.012 . 1 . . . . 47 G C . 16746 1 494 . 1 1 47 47 GLY CA C 13 45.815 0.105 . 1 . . . . 47 G CA . 16746 1 495 . 1 1 47 47 GLY N N 15 108.624 0.017 . 1 . . . . 47 G N . 16746 1 496 . 1 1 48 48 GLY H H 1 7.878 0.003 . 1 . . . . 48 G H . 16746 1 497 . 1 1 48 48 GLY HA2 H 1 4.112 0.005 . 2 . . . . 48 G HA2 . 16746 1 498 . 1 1 48 48 GLY HA3 H 1 2.862 0.004 . 2 . . . . 48 G HA3 . 16746 1 499 . 1 1 48 48 GLY C C 13 172.465 0.037 . 1 . . . . 48 G C . 16746 1 500 . 1 1 48 48 GLY CA C 13 45.461 0.074 . 1 . . . . 48 G CA . 16746 1 501 . 1 1 48 48 GLY N N 15 108.777 0.016 . 1 . . . . 48 G N . 16746 1 502 . 1 1 49 49 VAL H H 1 8.185 0.002 . 1 . . . . 49 V H . 16746 1 503 . 1 1 49 49 VAL HA H 1 4.427 0.005 . 1 . . . . 49 V HA . 16746 1 504 . 1 1 49 49 VAL HB H 1 2.046 0.005 . 1 . . . . 49 V HB . 16746 1 505 . 1 1 49 49 VAL HG11 H 1 0.990 0.004 . 1 . . . . 49 V QG1 . 16746 1 506 . 1 1 49 49 VAL HG12 H 1 0.990 0.004 . 1 . . . . 49 V QG1 . 16746 1 507 . 1 1 49 49 VAL HG13 H 1 0.990 0.004 . 1 . . . . 49 V QG1 . 16746 1 508 . 1 1 49 49 VAL HG21 H 1 1.051 0.008 . 1 . . . . 49 V QG2 . 16746 1 509 . 1 1 49 49 VAL HG22 H 1 1.051 0.008 . 1 . . . . 49 V QG2 . 16746 1 510 . 1 1 49 49 VAL HG23 H 1 1.051 0.008 . 1 . . . . 49 V QG2 . 16746 1 511 . 1 1 49 49 VAL C C 13 175.162 0.038 . 1 . . . . 49 V C . 16746 1 512 . 1 1 49 49 VAL CA C 13 60.619 0.096 . 1 . . . . 49 V CA . 16746 1 513 . 1 1 49 49 VAL CB C 13 35.139 0.054 . 1 . . . . 49 V CB . 16746 1 514 . 1 1 49 49 VAL CG1 C 13 21.077 0.014 . 2 . . . . 49 V CG1 . 16746 1 515 . 1 1 49 49 VAL CG2 C 13 20.645 0.065 . 2 . . . . 49 V CG2 . 16746 1 516 . 1 1 49 49 VAL N N 15 119.724 0.020 . 1 . . . . 49 V N . 16746 1 517 . 1 1 50 50 GLU H H 1 8.915 0.002 . 1 . . . . 50 E H . 16746 1 518 . 1 1 50 50 GLU HA H 1 3.594 0.005 . 1 . . . . 50 E HA . 16746 1 519 . 1 1 50 50 GLU HB2 H 1 1.757 0.005 . 2 . . . . 50 E QB . 16746 1 520 . 1 1 50 50 GLU HB3 H 1 1.757 0.005 . 2 . . . . 50 E QB . 16746 1 521 . 1 1 50 50 GLU HG2 H 1 1.607 0.002 . 2 . . . . 50 E QG . 16746 1 522 . 1 1 50 50 GLU HG3 H 1 1.607 0.002 . 2 . . . . 50 E QG . 16746 1 523 . 1 1 50 50 GLU C C 13 176.904 0.020 . 1 . . . . 50 E C . 16746 1 524 . 1 1 50 50 GLU CA C 13 57.879 0.057 . 1 . . . . 50 E CA . 16746 1 525 . 1 1 50 50 GLU CB C 13 30.254 0.069 . 1 . . . . 50 E CB . 16746 1 526 . 1 1 50 50 GLU CG C 13 37.322 0.101 . 1 . . . . 50 E CG . 16746 1 527 . 1 1 50 50 GLU N N 15 128.036 0.041 . 1 . . . . 50 E N . 16746 1 528 . 1 1 51 51 ILE H H 1 9.578 0.005 . 1 . . . . 51 I H . 16746 1 529 . 1 1 51 51 ILE HA H 1 4.157 0.006 . 1 . . . . 51 I HA . 16746 1 530 . 1 1 51 51 ILE HB H 1 1.513 0.007 . 1 . . . . 51 I HB . 16746 1 531 . 1 1 51 51 ILE HD11 H 1 -0.074 0.011 . 1 . . . . 51 I QD1 . 16746 1 532 . 1 1 51 51 ILE HD12 H 1 -0.074 0.011 . 1 . . . . 51 I QD1 . 16746 1 533 . 1 1 51 51 ILE HD13 H 1 -0.074 0.011 . 1 . . . . 51 I QD1 . 16746 1 534 . 1 1 51 51 ILE HG12 H 1 1.255 0.006 . 2 . . . . 51 I HG12 . 16746 1 535 . 1 1 51 51 ILE HG13 H 1 0.765 0.001 . 2 . . . . 51 I HG13 . 16746 1 536 . 1 1 51 51 ILE HG21 H 1 0.885 0.004 . 1 . . . . 51 I QG2 . 16746 1 537 . 1 1 51 51 ILE HG22 H 1 0.885 0.004 . 1 . . . . 51 I QG2 . 16746 1 538 . 1 1 51 51 ILE HG23 H 1 0.885 0.004 . 1 . . . . 51 I QG2 . 16746 1 539 . 1 1 51 51 ILE C C 13 176.788 0.018 . 1 . . . . 51 I C . 16746 1 540 . 1 1 51 51 ILE CA C 13 62.587 0.067 . 1 . . . . 51 I CA . 16746 1 541 . 1 1 51 51 ILE CB C 13 39.670 0.087 . 1 . . . . 51 I CB . 16746 1 542 . 1 1 51 51 ILE CD1 C 13 12.519 0.084 . 1 . . . . 51 I CD1 . 16746 1 543 . 1 1 51 51 ILE CG1 C 13 27.713 0.055 . 1 . . . . 51 I CG1 . 16746 1 544 . 1 1 51 51 ILE CG2 C 13 18.694 0.105 . 1 . . . . 51 I CG2 . 16746 1 545 . 1 1 51 51 ILE N N 15 127.526 0.034 . 1 . . . . 51 I N . 16746 1 546 . 1 1 52 52 GLY H H 1 7.408 0.002 . 1 . . . . 52 G H . 16746 1 547 . 1 1 52 52 GLY HA2 H 1 4.119 0.008 . 2 . . . . 52 G QA . 16746 1 548 . 1 1 52 52 GLY HA3 H 1 4.119 0.008 . 2 . . . . 52 G QA . 16746 1 549 . 1 1 52 52 GLY C C 13 169.697 0.032 . 1 . . . . 52 G C . 16746 1 550 . 1 1 52 52 GLY CA C 13 45.403 0.036 . 1 . . . . 52 G CA . 16746 1 551 . 1 1 52 52 GLY N N 15 106.118 0.027 . 1 . . . . 52 G N . 16746 1 552 . 1 1 53 53 ARG H H 1 8.431 0.003 . 1 . . . . 53 R H . 16746 1 553 . 1 1 53 53 ARG HA H 1 5.330 0.008 . 1 . . . . 53 R HA . 16746 1 554 . 1 1 53 53 ARG HB2 H 1 1.848 0.005 . 2 . . . . 53 R HB2 . 16746 1 555 . 1 1 53 53 ARG HB3 H 1 1.613 0.005 . 2 . . . . 53 R HB3 . 16746 1 556 . 1 1 53 53 ARG HD2 H 1 2.885 0.000 . 2 . . . . 53 R QD . 16746 1 557 . 1 1 53 53 ARG HD3 H 1 2.885 0.000 . 2 . . . . 53 R QD . 16746 1 558 . 1 1 53 53 ARG HG2 H 1 1.490 0.002 . 2 . . . . 53 R QG . 16746 1 559 . 1 1 53 53 ARG HG3 H 1 1.490 0.002 . 2 . . . . 53 R QG . 16746 1 560 . 1 1 53 53 ARG C C 13 174.274 0.016 . 1 . . . . 53 R C . 16746 1 561 . 1 1 53 53 ARG CA C 13 54.843 0.019 . 1 . . . . 53 R CA . 16746 1 562 . 1 1 53 53 ARG CB C 13 35.012 0.140 . 1 . . . . 53 R CB . 16746 1 563 . 1 1 53 53 ARG CD C 13 44.182 0.016 . 1 . . . . 53 R CD . 16746 1 564 . 1 1 53 53 ARG CG C 13 26.311 0.071 . 1 . . . . 53 R CG . 16746 1 565 . 1 1 53 53 ARG N N 15 116.170 0.009 . 1 . . . . 53 R N . 16746 1 566 . 1 1 54 54 ASP H H 1 8.797 0.004 . 1 . . . . 54 D H . 16746 1 567 . 1 1 54 54 ASP HA H 1 5.046 0.004 . 1 . . . . 54 D HA . 16746 1 568 . 1 1 54 54 ASP HB2 H 1 2.809 0.006 . 2 . . . . 54 D HB2 . 16746 1 569 . 1 1 54 54 ASP HB3 H 1 2.209 0.006 . 2 . . . . 54 D HB3 . 16746 1 570 . 1 1 54 54 ASP C C 13 174.548 0.036 . 1 . . . . 54 D C . 16746 1 571 . 1 1 54 54 ASP CA C 13 52.702 0.094 . 1 . . . . 54 D CA . 16746 1 572 . 1 1 54 54 ASP CB C 13 45.923 0.087 . 1 . . . . 54 D CB . 16746 1 573 . 1 1 54 54 ASP N N 15 120.164 0.023 . 1 . . . . 54 D N . 16746 1 574 . 1 1 55 55 THR H H 1 8.217 0.004 . 1 . . . . 55 T H . 16746 1 575 . 1 1 55 55 THR HA H 1 4.831 0.005 . 1 . . . . 55 T HA . 16746 1 576 . 1 1 55 55 THR HB H 1 3.794 0.005 . 1 . . . . 55 T HB . 16746 1 577 . 1 1 55 55 THR HG21 H 1 0.738 0.007 . 1 . . . . 55 T QG2 . 16746 1 578 . 1 1 55 55 THR HG22 H 1 0.738 0.007 . 1 . . . . 55 T QG2 . 16746 1 579 . 1 1 55 55 THR HG23 H 1 0.738 0.007 . 1 . . . . 55 T QG2 . 16746 1 580 . 1 1 55 55 THR C C 13 173.555 0.010 . 1 . . . . 55 T C . 16746 1 581 . 1 1 55 55 THR CA C 13 61.662 0.123 . 1 . . . . 55 T CA . 16746 1 582 . 1 1 55 55 THR CB C 13 70.229 0.049 . 1 . . . . 55 T CB . 16746 1 583 . 1 1 55 55 THR CG2 C 13 21.326 0.070 . 1 . . . . 55 T CG2 . 16746 1 584 . 1 1 55 55 THR N N 15 118.211 0.051 . 1 . . . . 55 T N . 16746 1 585 . 1 1 56 56 ILE H H 1 9.094 0.004 . 1 . . . . 56 I H . 16746 1 586 . 1 1 56 56 ILE HA H 1 4.094 0.005 . 1 . . . . 56 I HA . 16746 1 587 . 1 1 56 56 ILE HB H 1 1.630 0.007 . 1 . . . . 56 I HB . 16746 1 588 . 1 1 56 56 ILE HD11 H 1 0.655 0.008 . 1 . . . . 56 I QD1 . 16746 1 589 . 1 1 56 56 ILE HD12 H 1 0.655 0.008 . 1 . . . . 56 I QD1 . 16746 1 590 . 1 1 56 56 ILE HD13 H 1 0.655 0.008 . 1 . . . . 56 I QD1 . 16746 1 591 . 1 1 56 56 ILE HG12 H 1 0.808 0.006 . 2 . . . . 56 I QG1 . 16746 1 592 . 1 1 56 56 ILE HG13 H 1 0.808 0.006 . 2 . . . . 56 I QG1 . 16746 1 593 . 1 1 56 56 ILE HG21 H 1 0.775 0.002 . 1 . . . . 56 I QG2 . 16746 1 594 . 1 1 56 56 ILE HG22 H 1 0.775 0.002 . 1 . . . . 56 I QG2 . 16746 1 595 . 1 1 56 56 ILE HG23 H 1 0.775 0.002 . 1 . . . . 56 I QG2 . 16746 1 596 . 1 1 56 56 ILE C C 13 177.172 0.005 . 1 . . . . 56 I C . 16746 1 597 . 1 1 56 56 ILE CA C 13 60.919 0.035 . 1 . . . . 56 I CA . 16746 1 598 . 1 1 56 56 ILE CB C 13 39.187 0.063 . 1 . . . . 56 I CB . 16746 1 599 . 1 1 56 56 ILE CD1 C 13 15.133 0.096 . 1 . . . . 56 I CD1 . 16746 1 600 . 1 1 56 56 ILE CG1 C 13 26.754 0.201 . 1 . . . . 56 I CG1 . 16746 1 601 . 1 1 56 56 ILE CG2 C 13 18.378 0.041 . 1 . . . . 56 I CG2 . 16746 1 602 . 1 1 56 56 ILE N N 15 129.513 0.024 . 1 . . . . 56 I N . 16746 1 603 . 1 1 57 57 SER H H 1 9.005 0.002 . 1 . . . . 57 S H . 16746 1 604 . 1 1 57 57 SER HA H 1 4.761 0.001 . 1 . . . . 57 S HA . 16746 1 605 . 1 1 57 57 SER C C 13 176.286 0.002 . 1 . . . . 57 S C . 16746 1 606 . 1 1 57 57 SER CA C 13 62.858 0.004 . 1 . . . . 57 S CA . 16746 1 607 . 1 1 57 57 SER N N 15 124.580 0.027 . 1 . . . . 57 S N . 16746 1 608 . 1 1 58 58 ARG H H 1 7.857 0.003 . 1 . . . . 58 R H . 16746 1 609 . 1 1 58 58 ARG HA H 1 5.193 0.005 . 1 . . . . 58 R HA . 16746 1 610 . 1 1 58 58 ARG HB2 H 1 1.679 0.007 . 2 . . . . 58 R QB . 16746 1 611 . 1 1 58 58 ARG HB3 H 1 1.679 0.007 . 2 . . . . 58 R QB . 16746 1 612 . 1 1 58 58 ARG HD2 H 1 3.118 0.004 . 2 . . . . 58 R QD . 16746 1 613 . 1 1 58 58 ARG HD3 H 1 3.118 0.004 . 2 . . . . 58 R QD . 16746 1 614 . 1 1 58 58 ARG HG2 H 1 1.270 0.009 . 2 . . . . 58 R QG . 16746 1 615 . 1 1 58 58 ARG HG3 H 1 1.270 0.009 . 2 . . . . 58 R QG . 16746 1 616 . 1 1 58 58 ARG C C 13 174.848 0.016 . 1 . . . . 58 R C . 16746 1 617 . 1 1 58 58 ARG CA C 13 55.371 0.134 . 1 . . . . 58 R CA . 16746 1 618 . 1 1 58 58 ARG CB C 13 34.000 0.077 . 1 . . . . 58 R CB . 16746 1 619 . 1 1 58 58 ARG CD C 13 43.601 0.154 . 1 . . . . 58 R CD . 16746 1 620 . 1 1 58 58 ARG CG C 13 27.186 0.065 . 1 . . . . 58 R CG . 16746 1 621 . 1 1 58 58 ARG N N 15 118.910 0.032 . 1 . . . . 58 R N . 16746 1 622 . 1 1 59 59 ILE H H 1 8.665 0.003 . 1 . . . . 59 I H . 16746 1 623 . 1 1 59 59 ILE HA H 1 4.528 0.002 . 1 . . . . 59 I HA . 16746 1 624 . 1 1 59 59 ILE HB H 1 1.622 0.003 . 1 . . . . 59 I HB . 16746 1 625 . 1 1 59 59 ILE HD11 H 1 0.676 0.010 . 1 . . . . 59 I QD1 . 16746 1 626 . 1 1 59 59 ILE HD12 H 1 0.676 0.010 . 1 . . . . 59 I QD1 . 16746 1 627 . 1 1 59 59 ILE HD13 H 1 0.676 0.010 . 1 . . . . 59 I QD1 . 16746 1 628 . 1 1 59 59 ILE HG21 H 1 0.873 0.006 . 1 . . . . 59 I QG2 . 16746 1 629 . 1 1 59 59 ILE HG22 H 1 0.873 0.006 . 1 . . . . 59 I QG2 . 16746 1 630 . 1 1 59 59 ILE HG23 H 1 0.873 0.006 . 1 . . . . 59 I QG2 . 16746 1 631 . 1 1 59 59 ILE C C 13 174.030 0.000 . 1 . . . . 59 I C . 16746 1 632 . 1 1 59 59 ILE CA C 13 58.969 0.000 . 1 . . . . 59 I CA . 16746 1 633 . 1 1 59 59 ILE CB C 13 40.969 0.027 . 1 . . . . 59 I CB . 16746 1 634 . 1 1 59 59 ILE CD1 C 13 13.596 0.033 . 1 . . . . 59 I CD1 . 16746 1 635 . 1 1 59 59 ILE CG2 C 13 19.149 0.000 . 1 . . . . 59 I CG2 . 16746 1 636 . 1 1 59 59 ILE N N 15 121.045 0.016 . 1 . . . . 59 I N . 16746 1 637 . 1 1 60 60 PRO HA H 1 4.408 0.006 . 1 . . . . 60 P HA . 16746 1 638 . 1 1 60 60 PRO HB2 H 1 2.396 0.003 . 2 . . . . 60 P HB2 . 16746 1 639 . 1 1 60 60 PRO HB3 H 1 1.819 0.008 . 2 . . . . 60 P HB3 . 16746 1 640 . 1 1 60 60 PRO HD2 H 1 3.657 0.003 . 2 . . . . 60 P QD . 16746 1 641 . 1 1 60 60 PRO HD3 H 1 3.657 0.003 . 2 . . . . 60 P QD . 16746 1 642 . 1 1 60 60 PRO HG2 H 1 1.970 0.001 . 2 . . . . 60 P QG . 16746 1 643 . 1 1 60 60 PRO HG3 H 1 1.970 0.001 . 2 . . . . 60 P QG . 16746 1 644 . 1 1 60 60 PRO C C 13 176.726 0.012 . 1 . . . . 60 P C . 16746 1 645 . 1 1 60 60 PRO CA C 13 62.730 0.077 . 1 . . . . 60 P CA . 16746 1 646 . 1 1 60 60 PRO CB C 13 33.129 0.019 . 1 . . . . 60 P CB . 16746 1 647 . 1 1 60 60 PRO CD C 13 52.231 0.103 . 1 . . . . 60 P CD . 16746 1 648 . 1 1 60 60 PRO CG C 13 27.456 0.113 . 1 . . . . 60 P CG . 16746 1 649 . 1 1 61 61 VAL H H 1 8.835 0.001 . 1 . . . . 61 V H . 16746 1 650 . 1 1 61 61 VAL HA H 1 3.305 0.005 . 1 . . . . 61 V HA . 16746 1 651 . 1 1 61 61 VAL HB H 1 1.781 0.006 . 1 . . . . 61 V HB . 16746 1 652 . 1 1 61 61 VAL HG11 H 1 0.840 0.004 . 1 . . . . 61 V QG1 . 16746 1 653 . 1 1 61 61 VAL HG12 H 1 0.840 0.004 . 1 . . . . 61 V QG1 . 16746 1 654 . 1 1 61 61 VAL HG13 H 1 0.840 0.004 . 1 . . . . 61 V QG1 . 16746 1 655 . 1 1 61 61 VAL HG21 H 1 0.692 0.003 . 1 . . . . 61 V QG2 . 16746 1 656 . 1 1 61 61 VAL HG22 H 1 0.692 0.003 . 1 . . . . 61 V QG2 . 16746 1 657 . 1 1 61 61 VAL HG23 H 1 0.692 0.003 . 1 . . . . 61 V QG2 . 16746 1 658 . 1 1 61 61 VAL C C 13 178.217 0.004 . 1 . . . . 61 V C . 16746 1 659 . 1 1 61 61 VAL CA C 13 66.045 0.067 . 1 . . . . 61 V CA . 16746 1 660 . 1 1 61 61 VAL CB C 13 31.443 0.041 . 1 . . . . 61 V CB . 16746 1 661 . 1 1 61 61 VAL CG1 C 13 20.709 0.067 . 2 . . . . 61 V CG1 . 16746 1 662 . 1 1 61 61 VAL CG2 C 13 21.724 0.113 . 2 . . . . 61 V CG2 . 16746 1 663 . 1 1 61 61 VAL N N 15 123.362 0.014 . 1 . . . . 61 V N . 16746 1 664 . 1 1 62 62 GLY H H 1 8.849 0.001 . 1 . . . . 62 G H . 16746 1 665 . 1 1 62 62 GLY HA2 H 1 4.127 0.005 . 2 . . . . 62 G HA2 . 16746 1 666 . 1 1 62 62 GLY HA3 H 1 3.748 0.012 . 2 . . . . 62 G HA3 . 16746 1 667 . 1 1 62 62 GLY C C 13 174.245 0.004 . 1 . . . . 62 G C . 16746 1 668 . 1 1 62 62 GLY CA C 13 45.841 0.106 . 1 . . . . 62 G CA . 16746 1 669 . 1 1 62 62 GLY N N 15 117.654 0.017 . 1 . . . . 62 G N . 16746 1 670 . 1 1 63 63 GLY H H 1 8.292 0.003 . 1 . . . . 63 G H . 16746 1 671 . 1 1 63 63 GLY HA2 H 1 4.520 0.004 . 2 . . . . 63 G HA2 . 16746 1 672 . 1 1 63 63 GLY HA3 H 1 3.484 0.005 . 2 . . . . 63 G HA3 . 16746 1 673 . 1 1 63 63 GLY C C 13 171.831 0.015 . 1 . . . . 63 G C . 16746 1 674 . 1 1 63 63 GLY CA C 13 44.075 0.082 . 1 . . . . 63 G CA . 16746 1 675 . 1 1 63 63 GLY N N 15 108.309 0.012 . 1 . . . . 63 G N . 16746 1 676 . 1 1 64 64 THR H H 1 8.204 0.002 . 1 . . . . 64 T H . 16746 1 677 . 1 1 64 64 THR HA H 1 5.347 0.005 . 1 . . . . 64 T HA . 16746 1 678 . 1 1 64 64 THR HB H 1 3.824 0.005 . 1 . . . . 64 T HB . 16746 1 679 . 1 1 64 64 THR HG21 H 1 1.034 0.007 . 1 . . . . 64 T QG2 . 16746 1 680 . 1 1 64 64 THR HG22 H 1 1.034 0.007 . 1 . . . . 64 T QG2 . 16746 1 681 . 1 1 64 64 THR HG23 H 1 1.034 0.007 . 1 . . . . 64 T QG2 . 16746 1 682 . 1 1 64 64 THR C C 13 174.457 0.022 . 1 . . . . 64 T C . 16746 1 683 . 1 1 64 64 THR CA C 13 60.738 0.085 . 1 . . . . 64 T CA . 16746 1 684 . 1 1 64 64 THR CB C 13 72.613 0.049 . 1 . . . . 64 T CB . 16746 1 685 . 1 1 64 64 THR CG2 C 13 21.760 0.042 . 1 . . . . 64 T CG2 . 16746 1 686 . 1 1 64 64 THR N N 15 110.211 0.012 . 1 . . . . 64 T N . 16746 1 687 . 1 1 65 65 GLY H H 1 9.121 0.002 . 1 . . . . 65 G H . 16746 1 688 . 1 1 65 65 GLY HA2 H 1 4.648 0.005 . 2 . . . . 65 G HA2 . 16746 1 689 . 1 1 65 65 GLY HA3 H 1 3.412 0.004 . 2 . . . . 65 G HA3 . 16746 1 690 . 1 1 65 65 GLY C C 13 170.712 0.011 . 1 . . . . 65 G C . 16746 1 691 . 1 1 65 65 GLY CA C 13 44.194 0.076 . 1 . . . . 65 G CA . 16746 1 692 . 1 1 65 65 GLY N N 15 111.346 0.014 . 1 . . . . 65 G N . 16746 1 693 . 1 1 66 66 LEU H H 1 8.431 0.002 . 1 . . . . 66 L H . 16746 1 694 . 1 1 66 66 LEU HA H 1 5.158 0.007 . 1 . . . . 66 L HA . 16746 1 695 . 1 1 66 66 LEU HB2 H 1 1.387 0.009 . 2 . . . . 66 L QB . 16746 1 696 . 1 1 66 66 LEU HB3 H 1 1.387 0.009 . 2 . . . . 66 L QB . 16746 1 697 . 1 1 66 66 LEU HD11 H 1 0.762 0.003 . 1 . . . . 66 L QD1 . 16746 1 698 . 1 1 66 66 LEU HD12 H 1 0.762 0.003 . 1 . . . . 66 L QD1 . 16746 1 699 . 1 1 66 66 LEU HD13 H 1 0.762 0.003 . 1 . . . . 66 L QD1 . 16746 1 700 . 1 1 66 66 LEU HD21 H 1 0.713 0.003 . 1 . . . . 66 L QD2 . 16746 1 701 . 1 1 66 66 LEU HD22 H 1 0.713 0.003 . 1 . . . . 66 L QD2 . 16746 1 702 . 1 1 66 66 LEU HD23 H 1 0.713 0.003 . 1 . . . . 66 L QD2 . 16746 1 703 . 1 1 66 66 LEU C C 13 174.995 0.000 . 1 . . . . 66 L C . 16746 1 704 . 1 1 66 66 LEU CA C 13 54.026 0.095 . 1 . . . . 66 L CA . 16746 1 705 . 1 1 66 66 LEU CB C 13 45.470 0.088 . 1 . . . . 66 L CB . 16746 1 706 . 1 1 66 66 LEU CD1 C 13 24.857 0.045 . 2 . . . . 66 L CD1 . 16746 1 707 . 1 1 66 66 LEU CD2 C 13 24.908 0.030 . 2 . . . . 66 L CD2 . 16746 1 708 . 1 1 66 66 LEU CG C 13 27.135 0.000 . 1 . . . . 66 L CG . 16746 1 709 . 1 1 66 66 LEU N N 15 121.388 0.023 . 1 . . . . 66 L N . 16746 1 710 . 1 1 67 67 ALA H H 1 8.920 0.003 . 1 . . . . 67 A H . 16746 1 711 . 1 1 67 67 ALA HA H 1 4.775 0.005 . 1 . . . . 67 A HA . 16746 1 712 . 1 1 67 67 ALA HB1 H 1 1.240 0.009 . . . . . . 67 A QB . 16746 1 713 . 1 1 67 67 ALA HB2 H 1 1.240 0.009 . . . . . . 67 A QB . 16746 1 714 . 1 1 67 67 ALA HB3 H 1 1.240 0.009 . . . . . . 67 A QB . 16746 1 715 . 1 1 67 67 ALA C C 13 176.123 0.015 . 1 . . . . 67 A C . 16746 1 716 . 1 1 67 67 ALA CA C 13 49.669 0.100 . 1 . . . . 67 A CA . 16746 1 717 . 1 1 67 67 ALA CB C 13 21.281 0.044 . 1 . . . . 67 A CB . 16746 1 718 . 1 1 67 67 ALA N N 15 128.272 0.010 . 1 . . . . 67 A N . 16746 1 719 . 1 1 68 68 ARG H H 1 9.679 0.003 . 1 . . . . 68 R H . 16746 1 720 . 1 1 68 68 ARG HA H 1 5.270 0.004 . 1 . . . . 68 R HA . 16746 1 721 . 1 1 68 68 ARG HB2 H 1 1.505 0.005 . 2 . . . . 68 R QB . 16746 1 722 . 1 1 68 68 ARG HB3 H 1 1.505 0.005 . 2 . . . . 68 R QB . 16746 1 723 . 1 1 68 68 ARG HD2 H 1 3.032 0.002 . 2 . . . . 68 R QD . 16746 1 724 . 1 1 68 68 ARG HD3 H 1 3.032 0.002 . 2 . . . . 68 R QD . 16746 1 725 . 1 1 68 68 ARG HG2 H 1 1.448 0.008 . 2 . . . . 68 R QG . 16746 1 726 . 1 1 68 68 ARG HG3 H 1 1.448 0.008 . 2 . . . . 68 R QG . 16746 1 727 . 1 1 68 68 ARG C C 13 175.060 0.022 . 1 . . . . 68 R C . 16746 1 728 . 1 1 68 68 ARG CA C 13 55.298 0.023 . 1 . . . . 68 R CA . 16746 1 729 . 1 1 68 68 ARG CB C 13 33.867 0.021 . 1 . . . . 68 R CB . 16746 1 730 . 1 1 68 68 ARG CD C 13 43.972 0.129 . 1 . . . . 68 R CD . 16746 1 731 . 1 1 68 68 ARG CG C 13 27.551 0.081 . 1 . . . . 68 R CG . 16746 1 732 . 1 1 68 68 ARG N N 15 121.688 0.015 . 1 . . . . 68 R N . 16746 1 733 . 1 1 69 69 VAL H H 1 8.866 0.004 . 1 . . . . 69 V H . 16746 1 734 . 1 1 69 69 VAL HA H 1 4.400 0.011 . 1 . . . . 69 V HA . 16746 1 735 . 1 1 69 69 VAL HB H 1 1.787 0.004 . 1 . . . . 69 V HB . 16746 1 736 . 1 1 69 69 VAL HG11 H 1 0.546 0.000 . 1 . . . . 69 V QG1 . 16746 1 737 . 1 1 69 69 VAL HG12 H 1 0.546 0.000 . 1 . . . . 69 V QG1 . 16746 1 738 . 1 1 69 69 VAL HG13 H 1 0.546 0.000 . 1 . . . . 69 V QG1 . 16746 1 739 . 1 1 69 69 VAL HG21 H 1 0.647 0.000 . 1 . . . . 69 V QG2 . 16746 1 740 . 1 1 69 69 VAL HG22 H 1 0.647 0.000 . 1 . . . . 69 V QG2 . 16746 1 741 . 1 1 69 69 VAL HG23 H 1 0.647 0.000 . 1 . . . . 69 V QG2 . 16746 1 742 . 1 1 69 69 VAL C C 13 174.178 0.022 . 1 . . . . 69 V C . 16746 1 743 . 1 1 69 69 VAL CA C 13 59.983 0.091 . 1 . . . . 69 V CA . 16746 1 744 . 1 1 69 69 VAL CB C 13 36.431 0.097 . 1 . . . . 69 V CB . 16746 1 745 . 1 1 69 69 VAL CG1 C 13 20.453 0.080 . 2 . . . . 69 V CG1 . 16746 1 746 . 1 1 69 69 VAL N N 15 118.657 0.023 . 1 . . . . 69 V N . 16746 1 747 . 1 1 70 70 GLN H H 1 8.594 0.007 . 1 . . . . 70 Q H . 16746 1 748 . 1 1 70 70 GLN HA H 1 5.016 0.007 . 1 . . . . 70 Q HA . 16746 1 749 . 1 1 70 70 GLN HB2 H 1 2.013 0.005 . 2 . . . . 70 Q QB . 16746 1 750 . 1 1 70 70 GLN HB3 H 1 2.013 0.005 . 2 . . . . 70 Q QB . 16746 1 751 . 1 1 70 70 GLN HG2 H 1 2.405 0.002 . 2 . . . . 70 Q HG2 . 16746 1 752 . 1 1 70 70 GLN HG3 H 1 2.245 0.012 . 2 . . . . 70 Q HG3 . 16746 1 753 . 1 1 70 70 GLN C C 13 175.391 0.022 . 1 . . . . 70 Q C . 16746 1 754 . 1 1 70 70 GLN CA C 13 54.889 0.084 . 1 . . . . 70 Q CA . 16746 1 755 . 1 1 70 70 GLN CB C 13 31.250 0.053 . 1 . . . . 70 Q CB . 16746 1 756 . 1 1 70 70 GLN CG C 13 34.919 0.086 . 1 . . . . 70 Q CG . 16746 1 757 . 1 1 70 70 GLN N N 15 123.558 0.028 . 1 . . . . 70 Q N . 16746 1 758 . 1 1 71 71 TRP H H 1 9.246 0.002 . 1 . . . . 71 W H . 16746 1 759 . 1 1 71 71 TRP HA H 1 4.977 0.010 . 1 . . . . 71 W HA . 16746 1 760 . 1 1 71 71 TRP HB2 H 1 3.010 0.017 . 2 . . . . 71 W HB2 . 16746 1 761 . 1 1 71 71 TRP HB3 H 1 2.650 0.010 . 2 . . . . 71 W HB3 . 16746 1 762 . 1 1 71 71 TRP HD1 H 1 7.393 0.001 . 1 . . . . 71 W HD1 . 16746 1 763 . 1 1 71 71 TRP HE1 H 1 9.951 0.008 . 1 . . . . 71 W HE1 . 16746 1 764 . 1 1 71 71 TRP HE3 H 1 7.190 0.000 . 1 . . . . 71 W HE3 . 16746 1 765 . 1 1 71 71 TRP HH2 H 1 7.044 0.000 . 1 . . . . 71 W HH2 . 16746 1 766 . 1 1 71 71 TRP HZ2 H 1 7.623 0.005 . 1 . . . . 71 W HZ2 . 16746 1 767 . 1 1 71 71 TRP C C 13 173.726 0.025 . 1 . . . . 71 W C . 16746 1 768 . 1 1 71 71 TRP CA C 13 55.426 0.156 . 1 . . . . 71 W CA . 16746 1 769 . 1 1 71 71 TRP CB C 13 32.843 0.071 . 1 . . . . 71 W CB . 16746 1 770 . 1 1 71 71 TRP CD1 C 13 127.846 0.005 . 1 . . . . 71 W CD1 . 16746 1 771 . 1 1 71 71 TRP CE3 C 13 120.134 0.071 . 1 . . . . 71 W CE3 . 16746 1 772 . 1 1 71 71 TRP CH2 C 13 123.400 0.001 . 1 . . . . 71 W CH2 . 16746 1 773 . 1 1 71 71 TRP CZ2 C 13 114.268 0.020 . 1 . . . . 71 W CZ2 . 16746 1 774 . 1 1 71 71 TRP N N 15 123.611 0.015 . 1 . . . . 71 W N . 16746 1 775 . 1 1 71 71 TRP NE1 N 15 130.205 0.000 . 1 . . . . 71 W NE1 . 16746 1 776 . 1 1 72 72 LYS H H 1 8.073 0.007 . 1 . . . . 72 K H . 16746 1 777 . 1 1 72 72 LYS HA H 1 3.988 0.005 . 1 . . . . 72 K HA . 16746 1 778 . 1 1 72 72 LYS HB2 H 1 1.475 0.004 . 2 . . . . 72 K QB . 16746 1 779 . 1 1 72 72 LYS HB3 H 1 1.475 0.004 . 2 . . . . 72 K QB . 16746 1 780 . 1 1 72 72 LYS HE2 H 1 2.973 0.009 . 2 . . . . 72 K QE . 16746 1 781 . 1 1 72 72 LYS HE3 H 1 2.973 0.009 . 2 . . . . 72 K QE . 16746 1 782 . 1 1 72 72 LYS HG2 H 1 1.129 0.014 . 2 . . . . 72 K QG . 16746 1 783 . 1 1 72 72 LYS HG3 H 1 1.129 0.014 . 2 . . . . 72 K QG . 16746 1 784 . 1 1 72 72 LYS C C 13 172.777 0.022 . 1 . . . . 72 K C . 16746 1 785 . 1 1 72 72 LYS CA C 13 55.385 0.027 . 1 . . . . 72 K CA . 16746 1 786 . 1 1 72 72 LYS CB C 13 31.119 0.076 . 1 . . . . 72 K CB . 16746 1 787 . 1 1 72 72 LYS CD C 13 29.435 0.000 . 1 . . . . 72 K CD . 16746 1 788 . 1 1 72 72 LYS CE C 13 42.162 0.069 . 1 . . . . 72 K CE . 16746 1 789 . 1 1 72 72 LYS CG C 13 25.101 0.141 . 1 . . . . 72 K CG . 16746 1 790 . 1 1 72 72 LYS N N 15 130.342 0.012 . 1 . . . . 72 K N . 16746 1 791 . 1 1 73 73 ALA H H 1 7.765 0.004 . 1 . . . . 73 A H . 16746 1 792 . 1 1 73 73 ALA HA H 1 0.870 0.001 . 1 . . . . 73 A HA . 16746 1 793 . 1 1 73 73 ALA HB1 H 1 0.868 0.009 . 1 . . . . 73 A QB . 16746 1 794 . 1 1 73 73 ALA HB2 H 1 0.868 0.009 . 1 . . . . 73 A QB . 16746 1 795 . 1 1 73 73 ALA HB3 H 1 0.868 0.009 . 1 . . . . 73 A QB . 16746 1 796 . 1 1 73 73 ALA C C 13 176.469 0.007 . 1 . . . . 73 A C . 16746 1 797 . 1 1 73 73 ALA CA C 13 52.237 0.027 . 1 . . . . 73 A CA . 16746 1 798 . 1 1 73 73 ALA CB C 13 18.972 0.089 . 1 . . . . 73 A CB . 16746 1 799 . 1 1 73 73 ALA N N 15 128.556 0.025 . 1 . . . . 73 A N . 16746 1 800 . 1 1 74 74 THR H H 1 6.477 0.007 . 1 . . . . 74 T H . 16746 1 801 . 1 1 74 74 THR HA H 1 4.671 0.013 . 1 . . . . 74 T HA . 16746 1 802 . 1 1 74 74 THR HB H 1 4.083 0.005 . 1 . . . . 74 T HB . 16746 1 803 . 1 1 74 74 THR HG21 H 1 1.324 0.010 . 1 . . . . 74 T QG2 . 16746 1 804 . 1 1 74 74 THR HG22 H 1 1.324 0.010 . 1 . . . . 74 T QG2 . 16746 1 805 . 1 1 74 74 THR HG23 H 1 1.324 0.010 . 1 . . . . 74 T QG2 . 16746 1 806 . 1 1 74 74 THR C C 13 170.738 0.046 . 1 . . . . 74 T C . 16746 1 807 . 1 1 74 74 THR CA C 13 59.198 0.078 . 1 . . . . 74 T CA . 16746 1 808 . 1 1 74 74 THR CB C 13 69.827 0.070 . 1 . . . . 74 T CB . 16746 1 809 . 1 1 74 74 THR CG2 C 13 19.435 0.029 . 1 . . . . 74 T CG2 . 16746 1 810 . 1 1 74 74 THR N N 15 115.196 0.013 . 1 . . . . 74 T N . 16746 1 811 . 1 1 75 75 ARG H H 1 8.912 0.002 . 1 . . . . 75 R H . 16746 1 812 . 1 1 75 75 ARG HA H 1 4.553 0.000 . 1 . . . . 75 R HA . 16746 1 813 . 1 1 75 75 ARG HB2 H 1 1.807 0.000 . 2 . . . . 75 R QB . 16746 1 814 . 1 1 75 75 ARG HB3 H 1 1.807 0.000 . 2 . . . . 75 R QB . 16746 1 815 . 1 1 75 75 ARG HD2 H 1 3.100 0.000 . 2 . . . . 75 R QD . 16746 1 816 . 1 1 75 75 ARG HD3 H 1 3.100 0.000 . 2 . . . . 75 R QD . 16746 1 817 . 1 1 75 75 ARG C C 13 176.481 0.007 . 1 . . . . 75 R C . 16746 1 818 . 1 1 75 75 ARG CA C 13 55.712 0.028 . 1 . . . . 75 R CA . 16746 1 819 . 1 1 75 75 ARG CB C 13 31.624 0.048 . 1 . . . . 75 R CB . 16746 1 820 . 1 1 75 75 ARG CD C 13 43.799 0.000 . 1 . . . . 75 R CD . 16746 1 821 . 1 1 75 75 ARG CG C 13 27.723 0.000 . 1 . . . . 75 R CG . 16746 1 822 . 1 1 75 75 ARG N N 15 122.372 0.023 . 1 . . . . 75 R N . 16746 1 823 . 1 1 76 76 LYS H H 1 8.379 0.002 . 1 . . . . 76 K H . 16746 1 824 . 1 1 76 76 LYS HA H 1 4.306 0.005 . 1 . . . . 76 K HA . 16746 1 825 . 1 1 76 76 LYS HB2 H 1 1.742 0.005 . 2 . . . . 76 K QB . 16746 1 826 . 1 1 76 76 LYS HB3 H 1 1.742 0.005 . 2 . . . . 76 K QB . 16746 1 827 . 1 1 76 76 LYS HD2 H 1 1.638 0.002 . 2 . . . . 76 K QD . 16746 1 828 . 1 1 76 76 LYS HD3 H 1 1.638 0.002 . 2 . . . . 76 K QD . 16746 1 829 . 1 1 76 76 LYS HE2 H 1 2.944 0.005 . 2 . . . . 76 K QE . 16746 1 830 . 1 1 76 76 LYS HE3 H 1 2.944 0.005 . 2 . . . . 76 K QE . 16746 1 831 . 1 1 76 76 LYS HG2 H 1 1.371 0.014 . 2 . . . . 76 K QG . 16746 1 832 . 1 1 76 76 LYS HG3 H 1 1.371 0.014 . 2 . . . . 76 K QG . 16746 1 833 . 1 1 76 76 LYS C C 13 175.152 0.018 . 1 . . . . 76 K C . 16746 1 834 . 1 1 76 76 LYS CA C 13 56.896 0.045 . 1 . . . . 76 K CA . 16746 1 835 . 1 1 76 76 LYS CB C 13 33.100 0.083 . 1 . . . . 76 K CB . 16746 1 836 . 1 1 76 76 LYS CD C 13 29.431 0.111 . 1 . . . . 76 K CD . 16746 1 837 . 1 1 76 76 LYS CE C 13 42.379 0.000 . 1 . . . . 76 K CE . 16746 1 838 . 1 1 76 76 LYS CG C 13 25.043 0.136 . 1 . . . . 76 K CG . 16746 1 839 . 1 1 76 76 LYS N N 15 122.442 0.024 . 1 . . . . 76 K N . 16746 1 840 . 1 1 77 77 LEU H H 1 8.158 0.005 . 1 . . . . 77 L H . 16746 1 841 . 1 1 77 77 LEU HA H 1 4.458 0.004 . 1 . . . . 77 L HA . 16746 1 842 . 1 1 77 77 LEU HB2 H 1 1.631 0.002 . 2 . . . . 77 L QB . 16746 1 843 . 1 1 77 77 LEU HB3 H 1 1.631 0.002 . 2 . . . . 77 L QB . 16746 1 844 . 1 1 77 77 LEU HD11 H 1 0.955 0.013 . 1 . . . . 77 L QD1 . 16746 1 845 . 1 1 77 77 LEU HD12 H 1 0.955 0.013 . 1 . . . . 77 L QD1 . 16746 1 846 . 1 1 77 77 LEU HD13 H 1 0.955 0.013 . 1 . . . . 77 L QD1 . 16746 1 847 . 1 1 77 77 LEU HD21 H 1 0.916 0.001 . 1 . . . . 77 L QD2 . 16746 1 848 . 1 1 77 77 LEU HD22 H 1 0.916 0.001 . 1 . . . . 77 L QD2 . 16746 1 849 . 1 1 77 77 LEU HD23 H 1 0.916 0.001 . 1 . . . . 77 L QD2 . 16746 1 850 . 1 1 77 77 LEU HG H 1 1.656 0.000 . 1 . . . . 77 L HG . 16746 1 851 . 1 1 77 77 LEU C C 13 176.529 0.006 . 1 . . . . 77 L C . 16746 1 852 . 1 1 77 77 LEU CA C 13 54.824 0.074 . 1 . . . . 77 L CA . 16746 1 853 . 1 1 77 77 LEU CB C 13 43.482 0.089 . 1 . . . . 77 L CB . 16746 1 854 . 1 1 77 77 LEU CD1 C 13 25.050 0.128 . 2 . . . . 77 L CD1 . 16746 1 855 . 1 1 77 77 LEU CG C 13 27.767 0.145 . 1 . . . . 77 L CG . 16746 1 856 . 1 1 77 77 LEU N N 15 123.724 0.044 . 1 . . . . 77 L N . 16746 1 857 . 1 1 78 78 ALA H H 1 8.584 0.004 . 1 . . . . 78 A H . 16746 1 858 . 1 1 78 78 ALA HA H 1 4.208 0.010 . 1 . . . . 78 A HA . 16746 1 859 . 1 1 78 78 ALA HB1 H 1 1.409 0.003 . 1 . . . . 78 A QB . 16746 1 860 . 1 1 78 78 ALA HB2 H 1 1.409 0.003 . 1 . . . . 78 A QB . 16746 1 861 . 1 1 78 78 ALA HB3 H 1 1.409 0.003 . 1 . . . . 78 A QB . 16746 1 862 . 1 1 78 78 ALA C C 13 178.187 0.006 . 1 . . . . 78 A C . 16746 1 863 . 1 1 78 78 ALA CA C 13 53.186 0.027 . 1 . . . . 78 A CA . 16746 1 864 . 1 1 78 78 ALA CB C 13 18.538 0.049 . 1 . . . . 78 A CB . 16746 1 865 . 1 1 78 78 ALA N N 15 126.136 0.019 . 1 . . . . 78 A N . 16746 1 866 . 1 1 79 79 GLY H H 1 8.475 0.002 . 1 . . . . 79 G H . 16746 1 867 . 1 1 79 79 GLY HA2 H 1 4.087 0.005 . 2 . . . . 79 G HA2 . 16746 1 868 . 1 1 79 79 GLY HA3 H 1 3.811 0.005 . 2 . . . . 79 G HA3 . 16746 1 869 . 1 1 79 79 GLY C C 13 174.086 0.028 . 1 . . . . 79 G C . 16746 1 870 . 1 1 79 79 GLY CA C 13 45.663 0.088 . 1 . . . . 79 G CA . 16746 1 871 . 1 1 79 79 GLY N N 15 107.518 0.015 . 1 . . . . 79 G N . 16746 1 872 . 1 1 80 80 ARG H H 1 8.025 0.003 . 1 . . . . 80 R H . 16746 1 873 . 1 1 80 80 ARG HA H 1 4.518 0.007 . 1 . . . . 80 R HA . 16746 1 874 . 1 1 80 80 ARG HB2 H 1 1.908 0.000 . 2 . . . . 80 R QB . 16746 1 875 . 1 1 80 80 ARG HB3 H 1 1.908 0.000 . 2 . . . . 80 R QB . 16746 1 876 . 1 1 80 80 ARG HD2 H 1 3.218 0.004 . 2 . . . . 80 R QD . 16746 1 877 . 1 1 80 80 ARG HD3 H 1 3.218 0.004 . 2 . . . . 80 R QD . 16746 1 878 . 1 1 80 80 ARG HG2 H 1 1.637 0.002 . 2 . . . . 80 R QG . 16746 1 879 . 1 1 80 80 ARG HG3 H 1 1.637 0.002 . 2 . . . . 80 R QG . 16746 1 880 . 1 1 80 80 ARG C C 13 175.641 0.018 . 1 . . . . 80 R C . 16746 1 881 . 1 1 80 80 ARG CA C 13 55.466 0.136 . 1 . . . . 80 R CA . 16746 1 882 . 1 1 80 80 ARG CB C 13 31.893 0.018 . 1 . . . . 80 R CB . 16746 1 883 . 1 1 80 80 ARG CD C 13 43.593 0.153 . 1 . . . . 80 R CD . 16746 1 884 . 1 1 80 80 ARG CG C 13 27.246 0.115 . 1 . . . . 80 R CG . 16746 1 885 . 1 1 80 80 ARG N N 15 119.987 0.009 . 1 . . . . 80 R N . 16746 1 886 . 1 1 81 81 ALA H H 1 8.434 0.004 . 1 . . . . 81 A H . 16746 1 887 . 1 1 81 81 ALA HA H 1 4.339 0.003 . 1 . . . . 81 A HA . 16746 1 888 . 1 1 81 81 ALA HB1 H 1 1.399 0.000 . 1 . . . . 81 A QB . 16746 1 889 . 1 1 81 81 ALA HB2 H 1 1.399 0.000 . 1 . . . . 81 A QB . 16746 1 890 . 1 1 81 81 ALA HB3 H 1 1.399 0.000 . 1 . . . . 81 A QB . 16746 1 891 . 1 1 81 81 ALA C C 13 177.223 0.001 . 1 . . . . 81 A C . 16746 1 892 . 1 1 81 81 ALA CA C 13 52.517 0.031 . 1 . . . . 81 A CA . 16746 1 893 . 1 1 81 81 ALA CB C 13 19.310 0.057 . 1 . . . . 81 A CB . 16746 1 894 . 1 1 81 81 ALA N N 15 125.014 0.014 . 1 . . . . 81 A N . 16746 1 895 . 1 1 82 82 ALA H H 1 8.352 0.001 . 1 . . . . 82 A H . 16746 1 896 . 1 1 82 82 ALA HA H 1 4.342 0.001 . 1 . . . . 82 A HA . 16746 1 897 . 1 1 82 82 ALA HB1 H 1 1.376 0.003 . 1 . . . . 82 A QB . 16746 1 898 . 1 1 82 82 ALA HB2 H 1 1.376 0.003 . 1 . . . . 82 A QB . 16746 1 899 . 1 1 82 82 ALA HB3 H 1 1.376 0.003 . 1 . . . . 82 A QB . 16746 1 900 . 1 1 82 82 ALA C C 13 177.021 0.025 . 1 . . . . 82 A C . 16746 1 901 . 1 1 82 82 ALA CA C 13 52.496 0.068 . 1 . . . . 82 A CA . 16746 1 902 . 1 1 82 82 ALA CB C 13 19.147 0.064 . 1 . . . . 82 A CB . 16746 1 903 . 1 1 82 82 ALA N N 15 123.082 0.011 . 1 . . . . 82 A N . 16746 1 904 . 1 1 83 83 ASN H H 1 8.222 0.002 . 1 . . . . 83 N H . 16746 1 905 . 1 1 83 83 ASN HA H 1 4.968 0.006 . 1 . . . . 83 N HA . 16746 1 906 . 1 1 83 83 ASN HB2 H 1 2.864 0.001 . 2 . . . . 83 N HB2 . 16746 1 907 . 1 1 83 83 ASN HB3 H 1 2.771 0.002 . 2 . . . . 83 N HB3 . 16746 1 908 . 1 1 83 83 ASN C C 13 173.528 0.000 . 1 . . . . 83 N C . 16746 1 909 . 1 1 83 83 ASN CA C 13 52.639 0.129 . 1 . . . . 83 N CA . 16746 1 910 . 1 1 83 83 ASN CB C 13 39.748 0.060 . 1 . . . . 83 N CB . 16746 1 911 . 1 1 83 83 ASN N N 15 119.524 0.027 . 1 . . . . 83 N N . 16746 1 912 . 1 1 84 84 PRO HA H 1 4.453 0.007 . 1 . . . . 84 P HA . 16746 1 913 . 1 1 84 84 PRO HB2 H 1 2.291 0.013 . 2 . . . . 84 P HB2 . 16746 1 914 . 1 1 84 84 PRO HB3 H 1 1.940 0.004 . 2 . . . . 84 P HB3 . 16746 1 915 . 1 1 84 84 PRO HD2 H 1 3.783 0.014 . 2 . . . . 84 P QD . 16746 1 916 . 1 1 84 84 PRO HD3 H 1 3.783 0.014 . 2 . . . . 84 P QD . 16746 1 917 . 1 1 84 84 PRO HG2 H 1 2.016 0.001 . 2 . . . . 84 P QG . 16746 1 918 . 1 1 84 84 PRO HG3 H 1 2.016 0.001 . 2 . . . . 84 P QG . 16746 1 919 . 1 1 84 84 PRO C C 13 176.152 0.003 . 1 . . . . 84 P C . 16746 1 920 . 1 1 84 84 PRO CA C 13 64.294 0.031 . 1 . . . . 84 P CA . 16746 1 921 . 1 1 84 84 PRO CB C 13 32.333 0.103 . 1 . . . . 84 P CB . 16746 1 922 . 1 1 84 84 PRO CD C 13 50.873 0.155 . 1 . . . . 84 P CD . 16746 1 923 . 1 1 84 84 PRO CG C 13 27.554 0.120 . 1 . . . . 84 P CG . 16746 1 924 . 1 1 85 85 GLY H H 1 7.803 0.005 . 1 . . . . 85 G H . 16746 1 925 . 1 1 85 85 GLY HA2 H 1 4.343 0.008 . 2 . . . . 85 G HA2 . 16746 1 926 . 1 1 85 85 GLY HA3 H 1 3.707 0.006 . 2 . . . . 85 G HA3 . 16746 1 927 . 1 1 85 85 GLY C C 13 172.765 0.029 . 1 . . . . 85 G C . 16746 1 928 . 1 1 85 85 GLY CA C 13 44.720 0.065 . 1 . . . . 85 G CA . 16746 1 929 . 1 1 85 85 GLY N N 15 105.617 0.016 . 1 . . . . 85 G N . 16746 1 930 . 1 1 86 86 VAL H H 1 9.117 0.004 . 1 . . . . 86 V H . 16746 1 931 . 1 1 86 86 VAL HA H 1 4.805 0.014 . 1 . . . . 86 V HA . 16746 1 932 . 1 1 86 86 VAL HB H 1 2.176 0.004 . 1 . . . . 86 V HB . 16746 1 933 . 1 1 86 86 VAL HG11 H 1 1.085 0.001 . 1 . . . . 86 V QG1 . 16746 1 934 . 1 1 86 86 VAL HG12 H 1 1.085 0.001 . 1 . . . . 86 V QG1 . 16746 1 935 . 1 1 86 86 VAL HG13 H 1 1.085 0.001 . 1 . . . . 86 V QG1 . 16746 1 936 . 1 1 86 86 VAL HG21 H 1 1.221 0.003 . 1 . . . . 86 V QG2 . 16746 1 937 . 1 1 86 86 VAL HG22 H 1 1.221 0.003 . 1 . . . . 86 V QG2 . 16746 1 938 . 1 1 86 86 VAL HG23 H 1 1.221 0.003 . 1 . . . . 86 V QG2 . 16746 1 939 . 1 1 86 86 VAL C C 13 173.336 0.000 . 1 . . . . 86 V C . 16746 1 940 . 1 1 86 86 VAL CA C 13 58.761 0.099 . 1 . . . . 86 V CA . 16746 1 941 . 1 1 86 86 VAL CB C 13 34.601 0.083 . 1 . . . . 86 V CB . 16746 1 942 . 1 1 86 86 VAL CG1 C 13 22.217 0.000 . 2 . . . . 86 V CG1 . 16746 1 943 . 1 1 86 86 VAL CG2 C 13 20.506 0.071 . 2 . . . . 86 V CG2 . 16746 1 944 . 1 1 86 86 VAL N N 15 121.205 0.034 . 1 . . . . 86 V N . 16746 1 945 . 1 1 87 87 PRO HA H 1 4.883 0.008 . 1 . . . . 87 P HA . 16746 1 946 . 1 1 87 87 PRO HB2 H 1 2.139 0.002 . 2 . . . . 87 P HB2 . 16746 1 947 . 1 1 87 87 PRO HB3 H 1 1.954 0.008 . 2 . . . . 87 P HB3 . 16746 1 948 . 1 1 87 87 PRO HD2 H 1 3.631 0.000 . 2 . . . . 87 P QD . 16746 1 949 . 1 1 87 87 PRO HD3 H 1 3.631 0.000 . 2 . . . . 87 P QD . 16746 1 950 . 1 1 87 87 PRO HG2 H 1 2.359 0.004 . 2 . . . . 87 P HG2 . 16746 1 951 . 1 1 87 87 PRO HG3 H 1 2.105 0.000 . 2 . . . . 87 P HG3 . 16746 1 952 . 1 1 87 87 PRO CA C 13 62.031 0.032 . 1 . . . . 87 P CA . 16746 1 953 . 1 1 87 87 PRO CB C 13 32.170 0.081 . 1 . . . . 87 P CB . 16746 1 954 . 1 1 87 87 PRO CD C 13 51.026 0.000 . 1 . . . . 87 P CD . 16746 1 955 . 1 1 87 87 PRO CG C 13 28.152 0.043 . 1 . . . . 87 P CG . 16746 1 956 . 1 1 88 88 VAL H H 1 8.767 0.005 . 1 . . . . 88 V H . 16746 1 957 . 1 1 88 88 VAL C C 13 174.736 0.018 . 1 . . . . 88 V C . 16746 1 958 . 1 1 88 88 VAL CB C 13 33.722 0.054 . 1 . . . . 88 V CB . 16746 1 959 . 1 1 88 88 VAL N N 15 125.297 0.052 . 1 . . . . 88 V N . 16746 1 960 . 1 1 89 89 TYR H H 1 9.002 0.003 . 1 . . . . 89 Y H . 16746 1 961 . 1 1 89 89 TYR HA H 1 5.179 0.008 . 1 . . . . 89 Y HA . 16746 1 962 . 1 1 89 89 TYR HB2 H 1 2.930 0.007 . 2 . . . . 89 Y HB2 . 16746 1 963 . 1 1 89 89 TYR HB3 H 1 2.427 0.003 . 2 . . . . 89 Y HB3 . 16746 1 964 . 1 1 89 89 TYR HD1 H 1 6.679 0.001 . 3 . . . . 89 Y QD . 16746 1 965 . 1 1 89 89 TYR HD2 H 1 6.679 0.001 . 3 . . . . 89 Y QD . 16746 1 966 . 1 1 89 89 TYR HE1 H 1 6.554 0.001 . 3 . . . . 89 Y QE . 16746 1 967 . 1 1 89 89 TYR HE2 H 1 6.554 0.001 . 3 . . . . 89 Y QE . 16746 1 968 . 1 1 89 89 TYR C C 13 174.705 0.010 . 1 . . . . 89 Y C . 16746 1 969 . 1 1 89 89 TYR CA C 13 55.859 0.108 . 1 . . . . 89 Y CA . 16746 1 970 . 1 1 89 89 TYR CB C 13 43.557 0.061 . 1 . . . . 89 Y CB . 16746 1 971 . 1 1 89 89 TYR CD1 C 13 132.895 0.037 . 3 . . . . 89 Y CD1 . 16746 1 972 . 1 1 89 89 TYR CE1 C 13 117.465 0.002 . 3 . . . . 89 Y CE1 . 16746 1 973 . 1 1 89 89 TYR N N 15 124.711 0.016 . 1 . . . . 89 Y N . 16746 1 974 . 1 1 90 90 ALA H H 1 9.208 0.002 . 1 . . . . 90 A H . 16746 1 975 . 1 1 90 90 ALA HA H 1 5.513 0.005 . 1 . . . . 90 A HA . 16746 1 976 . 1 1 90 90 ALA HB1 H 1 0.851 0.010 . 1 . . . . 90 A QB . 16746 1 977 . 1 1 90 90 ALA HB2 H 1 0.851 0.010 . 1 . . . . 90 A QB . 16746 1 978 . 1 1 90 90 ALA HB3 H 1 0.851 0.010 . 1 . . . . 90 A QB . 16746 1 979 . 1 1 90 90 ALA C C 13 175.005 0.048 . 1 . . . . 90 A C . 16746 1 980 . 1 1 90 90 ALA CA C 13 50.466 0.081 . 1 . . . . 90 A CA . 16746 1 981 . 1 1 90 90 ALA CB C 13 21.965 0.008 . 1 . . . . 90 A CB . 16746 1 982 . 1 1 90 90 ALA N N 15 122.324 0.008 . 1 . . . . 90 A N . 16746 1 983 . 1 1 91 91 VAL H H 1 9.150 0.005 . 1 . . . . 91 V H . 16746 1 984 . 1 1 91 91 VAL HA H 1 4.852 0.004 . 1 . . . . 91 V HA . 16746 1 985 . 1 1 91 91 VAL HB H 1 2.053 0.012 . 1 . . . . 91 V HB . 16746 1 986 . 1 1 91 91 VAL HG11 H 1 0.839 0.001 . 1 . . . . 91 V QG1 . 16746 1 987 . 1 1 91 91 VAL HG12 H 1 0.839 0.001 . 1 . . . . 91 V QG1 . 16746 1 988 . 1 1 91 91 VAL HG13 H 1 0.839 0.001 . 1 . . . . 91 V QG1 . 16746 1 989 . 1 1 91 91 VAL HG21 H 1 0.894 0.012 . 1 . . . . 91 V QG2 . 16746 1 990 . 1 1 91 91 VAL HG22 H 1 0.894 0.012 . 1 . . . . 91 V QG2 . 16746 1 991 . 1 1 91 91 VAL HG23 H 1 0.894 0.012 . 1 . . . . 91 V QG2 . 16746 1 992 . 1 1 91 91 VAL C C 13 175.081 0.000 . 1 . . . . 91 V C . 16746 1 993 . 1 1 91 91 VAL CA C 13 60.751 0.082 . 1 . . . . 91 V CA . 16746 1 994 . 1 1 91 91 VAL CB C 13 36.284 0.090 . 1 . . . . 91 V CB . 16746 1 995 . 1 1 91 91 VAL CG1 C 13 21.742 0.000 . 2 . . . . 91 V CG1 . 16746 1 996 . 1 1 91 91 VAL N N 15 119.545 0.021 . 1 . . . . 91 V N . 16746 1 997 . 1 1 92 92 VAL H H 1 8.800 0.005 . 1 . . . . 92 V H . 16746 1 998 . 1 1 92 92 VAL HA H 1 4.037 0.004 . 1 . . . . 92 V HA . 16746 1 999 . 1 1 92 92 VAL HB H 1 2.019 0.005 . 1 . . . . 92 V HB . 16746 1 1000 . 1 1 92 92 VAL HG11 H 1 0.913 0.002 . 1 . . . . 92 V QG1 . 16746 1 1001 . 1 1 92 92 VAL HG12 H 1 0.913 0.002 . 1 . . . . 92 V QG1 . 16746 1 1002 . 1 1 92 92 VAL HG13 H 1 0.913 0.002 . 1 . . . . 92 V QG1 . 16746 1 1003 . 1 1 92 92 VAL HG21 H 1 1.036 0.003 . 1 . . . . 92 V QG2 . 16746 1 1004 . 1 1 92 92 VAL HG22 H 1 1.036 0.003 . 1 . . . . 92 V QG2 . 16746 1 1005 . 1 1 92 92 VAL HG23 H 1 1.036 0.003 . 1 . . . . 92 V QG2 . 16746 1 1006 . 1 1 92 92 VAL C C 13 175.377 0.007 . 1 . . . . 92 V C . 16746 1 1007 . 1 1 92 92 VAL CA C 13 62.808 0.042 . 1 . . . . 92 V CA . 16746 1 1008 . 1 1 92 92 VAL CB C 13 32.532 0.015 . 1 . . . . 92 V CB . 16746 1 1009 . 1 1 92 92 VAL CG1 C 13 21.371 0.000 . 2 . . . . 92 V CG1 . 16746 1 1010 . 1 1 92 92 VAL CG2 C 13 22.741 0.064 . 2 . . . . 92 V CG2 . 16746 1 1011 . 1 1 92 92 VAL N N 15 128.280 0.023 . 1 . . . . 92 V N . 16746 1 1012 . 1 1 93 93 ASP H H 1 9.386 0.003 . 1 . . . . 93 D H . 16746 1 1013 . 1 1 93 93 ASP HA H 1 4.431 0.004 . 1 . . . . 93 D HA . 16746 1 1014 . 1 1 93 93 ASP HB2 H 1 2.309 0.002 . 2 . . . . 93 D QB . 16746 1 1015 . 1 1 93 93 ASP HB3 H 1 2.309 0.002 . 2 . . . . 93 D QB . 16746 1 1016 . 1 1 93 93 ASP C C 13 174.034 0.000 . 1 . . . . 93 D C . 16746 1 1017 . 1 1 93 93 ASP CA C 13 54.597 0.129 . 1 . . . . 93 D CA . 16746 1 1018 . 1 1 93 93 ASP CB C 13 40.103 0.013 . 1 . . . . 93 D CB . 16746 1 1019 . 1 1 93 93 ASP N N 15 124.661 0.018 . 1 . . . . 93 D N . 16746 1 1020 . 1 1 94 94 PRO HA H 1 4.068 0.005 . 1 . . . . 94 P HA . 16746 1 1021 . 1 1 94 94 PRO HB2 H 1 2.045 0.002 . 2 . . . . 94 P QB . 16746 1 1022 . 1 1 94 94 PRO HB3 H 1 2.045 0.002 . 2 . . . . 94 P QB . 16746 1 1023 . 1 1 94 94 PRO HD2 H 1 3.689 0.007 . 2 . . . . 94 P QD . 16746 1 1024 . 1 1 94 94 PRO HD3 H 1 3.689 0.007 . 2 . . . . 94 P QD . 16746 1 1025 . 1 1 94 94 PRO HG2 H 1 1.820 0.000 . 2 . . . . 94 P QG . 16746 1 1026 . 1 1 94 94 PRO HG3 H 1 1.820 0.000 . 2 . . . . 94 P QG . 16746 1 1027 . 1 1 94 94 PRO C C 13 177.815 0.016 . 1 . . . . 94 P C . 16746 1 1028 . 1 1 94 94 PRO CA C 13 64.383 0.028 . 1 . . . . 94 P CA . 16746 1 1029 . 1 1 94 94 PRO CB C 13 32.728 0.016 . 1 . . . . 94 P CB . 16746 1 1030 . 1 1 94 94 PRO CD C 13 50.676 0.093 . 1 . . . . 94 P CD . 16746 1 1031 . 1 1 94 94 PRO CG C 13 27.250 0.144 . 1 . . . . 94 P CG . 16746 1 1032 . 1 1 95 95 ASP H H 1 9.083 0.003 . 1 . . . . 95 D H . 16746 1 1033 . 1 1 95 95 ASP HA H 1 4.620 0.005 . 1 . . . . 95 D HA . 16746 1 1034 . 1 1 95 95 ASP HB2 H 1 2.830 0.004 . 2 . . . . 95 D HB2 . 16746 1 1035 . 1 1 95 95 ASP HB3 H 1 2.521 0.004 . 2 . . . . 95 D HB3 . 16746 1 1036 . 1 1 95 95 ASP C C 13 175.812 0.015 . 1 . . . . 95 D C . 16746 1 1037 . 1 1 95 95 ASP CA C 13 55.147 0.094 . 1 . . . . 95 D CA . 16746 1 1038 . 1 1 95 95 ASP CB C 13 40.644 0.055 . 1 . . . . 95 D CB . 16746 1 1039 . 1 1 95 95 ASP N N 15 117.828 0.018 . 1 . . . . 95 D N . 16746 1 1040 . 1 1 96 96 ASN H H 1 7.673 0.002 . 1 . . . . 96 N H . 16746 1 1041 . 1 1 96 96 ASN HA H 1 4.743 0.005 . 1 . . . . 96 N HA . 16746 1 1042 . 1 1 96 96 ASN HB2 H 1 2.839 0.000 . 2 . . . . 96 N HB2 . 16746 1 1043 . 1 1 96 96 ASN HB3 H 1 2.639 0.004 . 2 . . . . 96 N HB3 . 16746 1 1044 . 1 1 96 96 ASN C C 13 174.908 0.021 . 1 . . . . 96 N C . 16746 1 1045 . 1 1 96 96 ASN CA C 13 53.238 0.088 . 1 . . . . 96 N CA . 16746 1 1046 . 1 1 96 96 ASN CB C 13 39.120 0.039 . 1 . . . . 96 N CB . 16746 1 1047 . 1 1 96 96 ASN N N 15 118.123 0.016 . 1 . . . . 96 N N . 16746 1 1048 . 1 1 97 97 ARG H H 1 8.568 0.002 . 1 . . . . 97 R H . 16746 1 1049 . 1 1 97 97 ARG HA H 1 4.314 0.006 . 1 . . . . 97 R HA . 16746 1 1050 . 1 1 97 97 ARG HB2 H 1 1.794 0.012 . 2 . . . . 97 R QB . 16746 1 1051 . 1 1 97 97 ARG HB3 H 1 1.794 0.012 . 2 . . . . 97 R QB . 16746 1 1052 . 1 1 97 97 ARG HD2 H 1 3.147 0.006 . 2 . . . . 97 R QD . 16746 1 1053 . 1 1 97 97 ARG HD3 H 1 3.147 0.006 . 2 . . . . 97 R QD . 16746 1 1054 . 1 1 97 97 ARG HG2 H 1 1.588 0.007 . 2 . . . . 97 R QG . 16746 1 1055 . 1 1 97 97 ARG HG3 H 1 1.588 0.007 . 2 . . . . 97 R QG . 16746 1 1056 . 1 1 97 97 ARG C C 13 176.643 0.023 . 1 . . . . 97 R C . 16746 1 1057 . 1 1 97 97 ARG CA C 13 56.428 0.023 . 1 . . . . 97 R CA . 16746 1 1058 . 1 1 97 97 ARG CB C 13 30.648 0.160 . 1 . . . . 97 R CB . 16746 1 1059 . 1 1 97 97 ARG CD C 13 43.334 0.138 . 1 . . . . 97 R CD . 16746 1 1060 . 1 1 97 97 ARG CG C 13 27.134 0.088 . 1 . . . . 97 R CG . 16746 1 1061 . 1 1 97 97 ARG N N 15 122.031 0.033 . 1 . . . . 97 R N . 16746 1 1062 . 1 1 98 98 VAL H H 1 8.471 0.005 . 1 . . . . 98 V H . 16746 1 1063 . 1 1 98 98 VAL HA H 1 4.125 0.010 . 1 . . . . 98 V HA . 16746 1 1064 . 1 1 98 98 VAL HB H 1 2.121 0.005 . 1 . . . . 98 V HB . 16746 1 1065 . 1 1 98 98 VAL HG11 H 1 0.916 0.006 . 2 . . . . 98 V QG1 . 16746 1 1066 . 1 1 98 98 VAL HG12 H 1 0.916 0.006 . 2 . . . . 98 V QG1 . 16746 1 1067 . 1 1 98 98 VAL HG13 H 1 0.916 0.006 . 2 . . . . 98 V QG1 . 16746 1 1068 . 1 1 98 98 VAL C C 13 176.091 0.012 . 1 . . . . 98 V C . 16746 1 1069 . 1 1 98 98 VAL CA C 13 62.229 0.077 . 1 . . . . 98 V CA . 16746 1 1070 . 1 1 98 98 VAL CB C 13 32.880 0.054 . 1 . . . . 98 V CB . 16746 1 1071 . 1 1 98 98 VAL CG1 C 13 21.107 0.043 . 2 . . . . 98 V CG1 . 16746 1 1072 . 1 1 98 98 VAL N N 15 121.577 0.015 . 1 . . . . 98 V N . 16746 1 1073 . 1 1 99 99 ALA H H 1 8.428 0.003 . 1 . . . . 99 A H . 16746 1 1074 . 1 1 99 99 ALA HA H 1 4.220 0.008 . 1 . . . . 99 A HA . 16746 1 1075 . 1 1 99 99 ALA HB1 H 1 1.394 0.007 . 1 . . . . 99 A QB . 16746 1 1076 . 1 1 99 99 ALA HB2 H 1 1.394 0.007 . 1 . . . . 99 A QB . 16746 1 1077 . 1 1 99 99 ALA HB3 H 1 1.394 0.007 . 1 . . . . 99 A QB . 16746 1 1078 . 1 1 99 99 ALA C C 13 178.243 0.003 . 1 . . . . 99 A C . 16746 1 1079 . 1 1 99 99 ALA CA C 13 53.202 0.025 . 1 . . . . 99 A CA . 16746 1 1080 . 1 1 99 99 ALA CB C 13 19.076 0.040 . 1 . . . . 99 A CB . 16746 1 1081 . 1 1 99 99 ALA N N 15 127.296 0.009 . 1 . . . . 99 A N . 16746 1 1082 . 1 1 100 100 GLU H H 1 8.424 0.002 . 1 . . . . 100 E H . 16746 1 1083 . 1 1 100 100 GLU HA H 1 4.180 0.006 . 1 . . . . 100 E HA . 16746 1 1084 . 1 1 100 100 GLU HB2 H 1 2.027 0.005 . 2 . . . . 100 E QB . 16746 1 1085 . 1 1 100 100 GLU HB3 H 1 2.027 0.005 . 2 . . . . 100 E QB . 16746 1 1086 . 1 1 100 100 GLU HG2 H 1 2.254 0.004 . 2 . . . . 100 E QG . 16746 1 1087 . 1 1 100 100 GLU HG3 H 1 2.254 0.004 . 2 . . . . 100 E QG . 16746 1 1088 . 1 1 100 100 GLU C C 13 177.030 0.009 . 1 . . . . 100 E C . 16746 1 1089 . 1 1 100 100 GLU CA C 13 57.583 0.080 . 1 . . . . 100 E CA . 16746 1 1090 . 1 1 100 100 GLU CB C 13 29.747 0.019 . 1 . . . . 100 E CB . 16746 1 1091 . 1 1 100 100 GLU CG C 13 36.466 0.110 . 1 . . . . 100 E CG . 16746 1 1092 . 1 1 100 100 GLU N N 15 118.952 0.007 . 1 . . . . 100 E N . 16746 1 1093 . 1 1 101 101 SER H H 1 8.101 0.001 . 1 . . . . 101 S H . 16746 1 1094 . 1 1 101 101 SER HA H 1 4.323 0.004 . 1 . . . . 101 S HA . 16746 1 1095 . 1 1 101 101 SER HB2 H 1 3.880 0.006 . 2 . . . . 101 S QB . 16746 1 1096 . 1 1 101 101 SER HB3 H 1 3.880 0.006 . 2 . . . . 101 S QB . 16746 1 1097 . 1 1 101 101 SER C C 13 174.579 0.015 . 1 . . . . 101 S C . 16746 1 1098 . 1 1 101 101 SER CA C 13 59.192 0.043 . 1 . . . . 101 S CA . 16746 1 1099 . 1 1 101 101 SER CB C 13 63.746 0.143 . 1 . . . . 101 S CB . 16746 1 1100 . 1 1 101 101 SER N N 15 114.979 0.019 . 1 . . . . 101 S N . 16746 1 1101 . 1 1 102 102 ASP H H 1 8.273 0.001 . 1 . . . . 102 D H . 16746 1 1102 . 1 1 102 102 ASP HA H 1 4.632 0.000 . 1 . . . . 102 D HA . 16746 1 1103 . 1 1 102 102 ASP HB2 H 1 2.698 0.008 . 2 . . . . 102 D QB . 16746 1 1104 . 1 1 102 102 ASP HB3 H 1 2.698 0.008 . 2 . . . . 102 D QB . 16746 1 1105 . 1 1 102 102 ASP C C 13 176.656 0.007 . 1 . . . . 102 D C . 16746 1 1106 . 1 1 102 102 ASP CA C 13 54.607 0.020 . 1 . . . . 102 D CA . 16746 1 1107 . 1 1 102 102 ASP CB C 13 41.125 0.041 . 1 . . . . 102 D CB . 16746 1 1108 . 1 1 102 102 ASP N N 15 121.865 0.007 . 1 . . . . 102 D N . 16746 1 1109 . 1 1 103 103 LYS H H 1 8.083 0.001 . 1 . . . . 103 K H . 16746 1 1110 . 1 1 103 103 LYS HA H 1 4.170 0.004 . 1 . . . . 103 K HA . 16746 1 1111 . 1 1 103 103 LYS HB2 H 1 1.814 0.003 . 2 . . . . 103 K QB . 16746 1 1112 . 1 1 103 103 LYS HB3 H 1 1.814 0.003 . 2 . . . . 103 K QB . 16746 1 1113 . 1 1 103 103 LYS HD2 H 1 1.643 0.000 . 2 . . . . 103 K QD . 16746 1 1114 . 1 1 103 103 LYS HD3 H 1 1.643 0.000 . 2 . . . . 103 K QD . 16746 1 1115 . 1 1 103 103 LYS HE2 H 1 2.976 0.003 . 2 . . . . 103 K QE . 16746 1 1116 . 1 1 103 103 LYS HE3 H 1 2.976 0.003 . 2 . . . . 103 K QE . 16746 1 1117 . 1 1 103 103 LYS C C 13 176.847 0.028 . 1 . . . . 103 K C . 16746 1 1118 . 1 1 103 103 LYS CA C 13 57.335 0.034 . 1 . . . . 103 K CA . 16746 1 1119 . 1 1 103 103 LYS CB C 13 32.635 0.069 . 1 . . . . 103 K CB . 16746 1 1120 . 1 1 103 103 LYS CD C 13 29.178 0.109 . 1 . . . . 103 K CD . 16746 1 1121 . 1 1 103 103 LYS CE C 13 42.451 0.105 . 1 . . . . 103 K CE . 16746 1 1122 . 1 1 103 103 LYS CG C 13 24.665 0.000 . 1 . . . . 103 K CG . 16746 1 1123 . 1 1 103 103 LYS N N 15 121.435 0.014 . 1 . . . . 103 K N . 16746 1 1124 . 1 1 104 104 ALA H H 1 8.134 0.003 . 1 . . . . 104 A H . 16746 1 1125 . 1 1 104 104 ALA HA H 1 4.259 0.006 . 1 . . . . 104 A HA . 16746 1 1126 . 1 1 104 104 ALA HB1 H 1 1.397 0.006 . 1 . . . . 104 A QB . 16746 1 1127 . 1 1 104 104 ALA HB2 H 1 1.397 0.006 . 1 . . . . 104 A QB . 16746 1 1128 . 1 1 104 104 ALA HB3 H 1 1.397 0.006 . 1 . . . . 104 A QB . 16746 1 1129 . 1 1 104 104 ALA C C 13 177.917 0.011 . 1 . . . . 104 A C . 16746 1 1130 . 1 1 104 104 ALA CA C 13 53.307 0.029 . 1 . . . . 104 A CA . 16746 1 1131 . 1 1 104 104 ALA CB C 13 19.214 0.057 . 1 . . . . 104 A CB . 16746 1 1132 . 1 1 104 104 ALA N N 15 122.202 0.023 . 1 . . . . 104 A N . 16746 1 1133 . 1 1 105 105 ASN H H 1 8.127 0.002 . 1 . . . . 105 N H . 16746 1 1134 . 1 1 105 105 ASN HA H 1 4.765 0.000 . 1 . . . . 105 N HA . 16746 1 1135 . 1 1 105 105 ASN HB2 H 1 2.817 0.000 . 2 . . . . 105 N QB . 16746 1 1136 . 1 1 105 105 ASN HB3 H 1 2.817 0.000 . 2 . . . . 105 N QB . 16746 1 1137 . 1 1 105 105 ASN C C 13 174.886 0.023 . 1 . . . . 105 N C . 16746 1 1138 . 1 1 105 105 ASN CA C 13 53.675 0.057 . 1 . . . . 105 N CA . 16746 1 1139 . 1 1 105 105 ASN CB C 13 39.022 0.048 . 1 . . . . 105 N CB . 16746 1 1140 . 1 1 105 105 ASN N N 15 115.572 0.031 . 1 . . . . 105 N N . 16746 1 1141 . 1 1 106 106 ASN H H 1 8.182 0.002 . 1 . . . . 106 N H . 16746 1 1142 . 1 1 106 106 ASN HA H 1 4.756 0.000 . 1 . . . . 106 N HA . 16746 1 1143 . 1 1 106 106 ASN HB2 H 1 2.972 0.015 . 2 . . . . 106 N QB . 16746 1 1144 . 1 1 106 106 ASN HB3 H 1 2.972 0.015 . 2 . . . . 106 N QB . 16746 1 1145 . 1 1 106 106 ASN C C 13 172.809 0.024 . 1 . . . . 106 N C . 16746 1 1146 . 1 1 106 106 ASN CA C 13 53.403 0.047 . 1 . . . . 106 N CA . 16746 1 1147 . 1 1 106 106 ASN CB C 13 39.496 0.103 . 1 . . . . 106 N CB . 16746 1 1148 . 1 1 106 106 ASN N N 15 117.533 0.014 . 1 . . . . 106 N N . 16746 1 1149 . 1 1 107 107 VAL H H 1 7.350 0.002 . 1 . . . . 107 V H . 16746 1 1150 . 1 1 107 107 VAL HA H 1 4.870 0.006 . 1 . . . . 107 V HA . 16746 1 1151 . 1 1 107 107 VAL HB H 1 1.938 0.005 . 1 . . . . 107 V HB . 16746 1 1152 . 1 1 107 107 VAL HG11 H 1 0.956 0.009 . 2 . . . . 107 V QG1 . 16746 1 1153 . 1 1 107 107 VAL HG12 H 1 0.956 0.009 . 2 . . . . 107 V QG1 . 16746 1 1154 . 1 1 107 107 VAL HG13 H 1 0.956 0.009 . 2 . . . . 107 V QG1 . 16746 1 1155 . 1 1 107 107 VAL HG21 H 1 0.926 0.001 . 2 . . . . 107 V QG2 . 16746 1 1156 . 1 1 107 107 VAL HG22 H 1 0.926 0.001 . 2 . . . . 107 V QG2 . 16746 1 1157 . 1 1 107 107 VAL HG23 H 1 0.926 0.001 . 2 . . . . 107 V QG2 . 16746 1 1158 . 1 1 107 107 VAL C C 13 174.586 0.015 . 1 . . . . 107 V C . 16746 1 1159 . 1 1 107 107 VAL CA C 13 61.492 0.122 . 1 . . . . 107 V CA . 16746 1 1160 . 1 1 107 107 VAL CB C 13 34.142 0.068 . 1 . . . . 107 V CB . 16746 1 1161 . 1 1 107 107 VAL CG1 C 13 21.094 0.000 . 2 . . . . 107 V CG1 . 16746 1 1162 . 1 1 107 107 VAL N N 15 118.118 0.013 . 1 . . . . 107 V N . 16746 1 1163 . 1 1 108 108 PHE H H 1 8.812 0.003 . 1 . . . . 108 F H . 16746 1 1164 . 1 1 108 108 PHE HA H 1 5.021 0.008 . 1 . . . . 108 F HA . 16746 1 1165 . 1 1 108 108 PHE HB2 H 1 3.289 0.009 . 2 . . . . 108 F HB2 . 16746 1 1166 . 1 1 108 108 PHE HB3 H 1 2.792 0.007 . 2 . . . . 108 F HB3 . 16746 1 1167 . 1 1 108 108 PHE HD1 H 1 7.031 0.003 . 3 . . . . 108 F QD . 16746 1 1168 . 1 1 108 108 PHE HD2 H 1 7.031 0.003 . 3 . . . . 108 F QD . 16746 1 1169 . 1 1 108 108 PHE HE1 H 1 7.179 0.000 . 3 . . . . 108 F QE . 16746 1 1170 . 1 1 108 108 PHE HE2 H 1 7.179 0.000 . 3 . . . . 108 F QE . 16746 1 1171 . 1 1 108 108 PHE C C 13 173.909 0.018 . 1 . . . . 108 F C . 16746 1 1172 . 1 1 108 108 PHE CA C 13 55.143 0.137 . 1 . . . . 108 F CA . 16746 1 1173 . 1 1 108 108 PHE CB C 13 41.452 0.047 . 1 . . . . 108 F CB . 16746 1 1174 . 1 1 108 108 PHE CD1 C 13 132.083 0.002 . 3 . . . . 108 F CD1 . 16746 1 1175 . 1 1 108 108 PHE N N 15 125.689 0.012 . 1 . . . . 108 F N . 16746 1 1176 . 1 1 109 109 SER H H 1 8.429 0.003 . 1 . . . . 109 S H . 16746 1 1177 . 1 1 109 109 SER HA H 1 5.175 0.006 . 1 . . . . 109 S HA . 16746 1 1178 . 1 1 109 109 SER HB2 H 1 2.756 0.001 . 2 . . . . 109 S HB2 . 16746 1 1179 . 1 1 109 109 SER HB3 H 1 2.416 0.002 . 2 . . . . 109 S HB3 . 16746 1 1180 . 1 1 109 109 SER C C 13 173.578 0.005 . 1 . . . . 109 S C . 16746 1 1181 . 1 1 109 109 SER CA C 13 57.410 0.030 . 1 . . . . 109 S CA . 16746 1 1182 . 1 1 109 109 SER CB C 13 66.328 0.036 . 1 . . . . 109 S CB . 16746 1 1183 . 1 1 109 109 SER N N 15 112.832 0.031 . 1 . . . . 109 S N . 16746 1 1184 . 1 1 110 110 ARG H H 1 8.672 0.003 . 1 . . . . 110 R H . 16746 1 1185 . 1 1 110 110 ARG HA H 1 4.496 0.000 . 1 . . . . 110 R HA . 16746 1 1186 . 1 1 110 110 ARG HB2 H 1 1.606 0.003 . 2 . . . . 110 R QB . 16746 1 1187 . 1 1 110 110 ARG HB3 H 1 1.606 0.003 . 2 . . . . 110 R QB . 16746 1 1188 . 1 1 110 110 ARG HD2 H 1 2.731 0.006 . 2 . . . . 110 R QD . 16746 1 1189 . 1 1 110 110 ARG HD3 H 1 2.731 0.006 . 2 . . . . 110 R QD . 16746 1 1190 . 1 1 110 110 ARG HG2 H 1 1.435 0.004 . 2 . . . . 110 R QG . 16746 1 1191 . 1 1 110 110 ARG HG3 H 1 1.435 0.004 . 2 . . . . 110 R QG . 16746 1 1192 . 1 1 110 110 ARG C C 13 173.419 0.019 . 1 . . . . 110 R C . 16746 1 1193 . 1 1 110 110 ARG CA C 13 55.294 0.026 . 1 . . . . 110 R CA . 16746 1 1194 . 1 1 110 110 ARG CB C 13 34.120 0.105 . 1 . . . . 110 R CB . 16746 1 1195 . 1 1 110 110 ARG CD C 13 43.845 0.103 . 1 . . . . 110 R CD . 16746 1 1196 . 1 1 110 110 ARG CG C 13 26.380 0.091 . 1 . . . . 110 R CG . 16746 1 1197 . 1 1 110 110 ARG N N 15 118.360 0.030 . 1 . . . . 110 R N . 16746 1 1198 . 1 1 111 111 ILE H H 1 8.567 0.003 . 1 . . . . 111 I H . 16746 1 1199 . 1 1 111 111 ILE HA H 1 4.471 0.005 . 1 . . . . 111 I HA . 16746 1 1200 . 1 1 111 111 ILE HB H 1 1.802 0.010 . 1 . . . . 111 I HB . 16746 1 1201 . 1 1 111 111 ILE HD11 H 1 0.653 0.004 . 1 . . . . 111 I QD1 . 16746 1 1202 . 1 1 111 111 ILE HD12 H 1 0.653 0.004 . 1 . . . . 111 I QD1 . 16746 1 1203 . 1 1 111 111 ILE HD13 H 1 0.653 0.004 . 1 . . . . 111 I QD1 . 16746 1 1204 . 1 1 111 111 ILE HG12 H 1 1.161 0.011 . 2 . . . . 111 I QG1 . 16746 1 1205 . 1 1 111 111 ILE HG13 H 1 1.161 0.011 . 2 . . . . 111 I QG1 . 16746 1 1206 . 1 1 111 111 ILE HG21 H 1 0.642 0.003 . 1 . . . . 111 I QG2 . 16746 1 1207 . 1 1 111 111 ILE HG22 H 1 0.642 0.003 . 1 . . . . 111 I QG2 . 16746 1 1208 . 1 1 111 111 ILE HG23 H 1 0.642 0.003 . 1 . . . . 111 I QG2 . 16746 1 1209 . 1 1 111 111 ILE C C 13 176.395 0.019 . 1 . . . . 111 I C . 16746 1 1210 . 1 1 111 111 ILE CA C 13 59.879 0.052 . 1 . . . . 111 I CA . 16746 1 1211 . 1 1 111 111 ILE CB C 13 37.158 0.096 . 1 . . . . 111 I CB . 16746 1 1212 . 1 1 111 111 ILE CD1 C 13 11.089 0.065 . 1 . . . . 111 I CD1 . 16746 1 1213 . 1 1 111 111 ILE CG1 C 13 27.467 0.106 . 1 . . . . 111 I CG1 . 16746 1 1214 . 1 1 111 111 ILE CG2 C 13 17.845 0.049 . 1 . . . . 111 I CG2 . 16746 1 1215 . 1 1 111 111 ILE N N 15 123.678 0.018 . 1 . . . . 111 I N . 16746 1 1216 . 1 1 112 112 VAL H H 1 9.363 0.006 . 1 . . . . 112 V H . 16746 1 1217 . 1 1 112 112 VAL HA H 1 4.383 0.008 . 1 . . . . 112 V HA . 16746 1 1218 . 1 1 112 112 VAL HB H 1 2.153 0.008 . 1 . . . . 112 V HB . 16746 1 1219 . 1 1 112 112 VAL HG11 H 1 0.949 0.004 . 2 . . . . 112 V QG1 . 16746 1 1220 . 1 1 112 112 VAL HG12 H 1 0.949 0.004 . 2 . . . . 112 V QG1 . 16746 1 1221 . 1 1 112 112 VAL HG13 H 1 0.949 0.004 . 2 . . . . 112 V QG1 . 16746 1 1222 . 1 1 112 112 VAL HG21 H 1 0.913 0.001 . 2 . . . . 112 V QG2 . 16746 1 1223 . 1 1 112 112 VAL HG22 H 1 0.913 0.001 . 2 . . . . 112 V QG2 . 16746 1 1224 . 1 1 112 112 VAL HG23 H 1 0.913 0.001 . 2 . . . . 112 V QG2 . 16746 1 1225 . 1 1 112 112 VAL C C 13 174.357 0.018 . 1 . . . . 112 V C . 16746 1 1226 . 1 1 112 112 VAL CA C 13 61.456 0.094 . 1 . . . . 112 V CA . 16746 1 1227 . 1 1 112 112 VAL CB C 13 34.173 0.059 . 1 . . . . 112 V CB . 16746 1 1228 . 1 1 112 112 VAL CG1 C 13 21.258 0.008 . 2 . . . . 112 V CG1 . 16746 1 1229 . 1 1 112 112 VAL CG2 C 13 21.672 0.000 . 2 . . . . 112 V CG2 . 16746 1 1230 . 1 1 112 112 VAL N N 15 130.703 0.038 . 1 . . . . 112 V N . 16746 1 1231 . 1 1 113 113 LYS H H 1 8.954 0.003 . 1 . . . . 113 K H . 16746 1 1232 . 1 1 113 113 LYS HA H 1 4.501 0.063 . 1 . . . . 113 K HA . 16746 1 1233 . 1 1 113 113 LYS HB2 H 1 1.724 0.007 . 2 . . . . 113 K QB . 16746 1 1234 . 1 1 113 113 LYS HB3 H 1 1.724 0.007 . 2 . . . . 113 K QB . 16746 1 1235 . 1 1 113 113 LYS HD2 H 1 1.602 0.000 . 2 . . . . 113 K QD . 16746 1 1236 . 1 1 113 113 LYS HD3 H 1 1.602 0.000 . 2 . . . . 113 K QD . 16746 1 1237 . 1 1 113 113 LYS HE2 H 1 2.892 0.000 . 2 . . . . 113 K QE . 16746 1 1238 . 1 1 113 113 LYS HE3 H 1 2.892 0.000 . 2 . . . . 113 K QE . 16746 1 1239 . 1 1 113 113 LYS C C 13 173.258 0.021 . 1 . . . . 113 K C . 16746 1 1240 . 1 1 113 113 LYS CA C 13 55.933 0.017 . 1 . . . . 113 K CA . 16746 1 1241 . 1 1 113 113 LYS CB C 13 32.594 0.032 . 1 . . . . 113 K CB . 16746 1 1242 . 1 1 113 113 LYS CD C 13 29.498 0.172 . 1 . . . . 113 K CD . 16746 1 1243 . 1 1 113 113 LYS CE C 13 42.318 0.117 . 1 . . . . 113 K CE . 16746 1 1244 . 1 1 113 113 LYS CG C 13 24.846 0.000 . 1 . . . . 113 K CG . 16746 1 1245 . 1 1 113 113 LYS N N 15 130.174 0.066 . 1 . . . . 113 K N . 16746 1 1246 . 1 1 114 114 VAL H H 1 7.681 0.003 . 1 . . . . 114 V H . 16746 1 1247 . 1 1 114 114 VAL HA H 1 4.397 0.007 . 1 . . . . 114 V HA . 16746 1 1248 . 1 1 114 114 VAL HB H 1 1.742 0.009 . 1 . . . . 114 V HB . 16746 1 1249 . 1 1 114 114 VAL HG11 H 1 0.507 0.000 . 2 . . . . 114 V QG1 . 16746 1 1250 . 1 1 114 114 VAL HG12 H 1 0.507 0.000 . 2 . . . . 114 V QG1 . 16746 1 1251 . 1 1 114 114 VAL HG13 H 1 0.507 0.000 . 2 . . . . 114 V QG1 . 16746 1 1252 . 1 1 114 114 VAL HG21 H 1 0.872 0.000 . 2 . . . . 114 V QG2 . 16746 1 1253 . 1 1 114 114 VAL HG22 H 1 0.872 0.000 . 2 . . . . 114 V QG2 . 16746 1 1254 . 1 1 114 114 VAL HG23 H 1 0.872 0.000 . 2 . . . . 114 V QG2 . 16746 1 1255 . 1 1 114 114 VAL C C 13 176.638 0.002 . 1 . . . . 114 V C . 16746 1 1256 . 1 1 114 114 VAL CA C 13 60.926 0.094 . 1 . . . . 114 V CA . 16746 1 1257 . 1 1 114 114 VAL CB C 13 32.903 0.007 . 1 . . . . 114 V CB . 16746 1 1258 . 1 1 114 114 VAL N N 15 123.586 0.021 . 1 . . . . 114 V N . 16746 1 1259 . 1 1 115 115 LEU H H 1 8.866 0.003 . 1 . . . . 115 L H . 16746 1 1260 . 1 1 115 115 LEU HA H 1 4.320 0.006 . 1 . . . . 115 L HA . 16746 1 1261 . 1 1 115 115 LEU HB2 H 1 1.310 0.001 . 2 . . . . 115 L HB2 . 16746 1 1262 . 1 1 115 115 LEU HB3 H 1 1.138 0.000 . 2 . . . . 115 L HB3 . 16746 1 1263 . 1 1 115 115 LEU HD11 H 1 0.511 0.000 . 1 . . . . 115 L QD1 . 16746 1 1264 . 1 1 115 115 LEU HD12 H 1 0.511 0.000 . 1 . . . . 115 L QD1 . 16746 1 1265 . 1 1 115 115 LEU HD13 H 1 0.511 0.000 . 1 . . . . 115 L QD1 . 16746 1 1266 . 1 1 115 115 LEU HD21 H 1 0.645 0.005 . 1 . . . . 115 L QD2 . 16746 1 1267 . 1 1 115 115 LEU HD22 H 1 0.645 0.005 . 1 . . . . 115 L QD2 . 16746 1 1268 . 1 1 115 115 LEU HD23 H 1 0.645 0.005 . 1 . . . . 115 L QD2 . 16746 1 1269 . 1 1 115 115 LEU HG H 1 0.516 0.005 . 1 . . . . 115 L HG . 16746 1 1270 . 1 1 115 115 LEU C C 13 176.645 0.005 . 1 . . . . 115 L C . 16746 1 1271 . 1 1 115 115 LEU CA C 13 54.327 0.100 . 1 . . . . 115 L CA . 16746 1 1272 . 1 1 115 115 LEU CB C 13 43.194 0.075 . 1 . . . . 115 L CB . 16746 1 1273 . 1 1 115 115 LEU CD2 C 13 22.203 0.094 . 2 . . . . 115 L CD2 . 16746 1 1274 . 1 1 115 115 LEU CG C 13 25.629 0.000 . 1 . . . . 115 L CG . 16746 1 1275 . 1 1 115 115 LEU N N 15 128.263 0.022 . 1 . . . . 115 L N . 16746 1 1276 . 1 1 116 116 GLU H H 1 8.482 0.001 . 1 . . . . 116 E H . 16746 1 1277 . 1 1 116 116 GLU N N 15 120.220 0.010 . 1 . . . . 116 E N . 16746 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 16746 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 11 'NH J-modulation' . . . 16746 1 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 3 $SPARKY . . 16746 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 5 5 ILE N N 15 . . 1 1 5 5 ILE H H 1 . -20.98 . . . . . . 1 5 K N 1 5 K H 16746 1 2 DHN . 1 1 6 6 THR N N 15 . . 1 1 6 6 THR H H 1 . -11.368 . . . . . . 1 6 G N 1 6 G H 16746 1 3 DHN . 1 1 8 8 SER N N 15 . . 1 1 8 8 SER H H 1 . -21.195 . . . . . . 1 8 Y N 1 8 Y H 16746 1 4 DHN . 1 1 10 10 GLU N N 15 . . 1 1 10 10 GLU H H 1 . -14.404 . . . . . . 1 10 M N 1 10 M H 16746 1 5 DHN . 1 1 11 11 THR N N 15 . . 1 1 11 11 THR H H 1 . -10.277 . . . . . . 1 11 S N 1 11 S H 16746 1 6 DHN . 1 1 16 16 GLU N N 15 . . 1 1 16 16 GLU H H 1 . -16.7 . . . . . . 1 16 M N 1 16 M H 16746 1 7 DHN . 1 1 17 17 GLU N N 15 . . 1 1 17 17 GLU H H 1 . 7.441 . . . . . . 1 17 P N 1 17 P H 16746 1 8 DHN . 1 1 20 20 VAL N N 15 . . 1 1 20 20 VAL H H 1 . -23.563 . . . . . . 1 20 G N 1 20 G H 16746 1 9 DHN . 1 1 21 21 SER N N 15 . . 1 1 21 21 SER H H 1 . -8.863 . . . . . . 1 21 R N 1 21 R H 16746 1 10 DHN . 1 1 25 25 THR N N 15 . . 1 1 25 25 THR H H 1 . -17.858 . . . . . . 1 25 G N 1 25 G H 16746 1 11 DHN . 1 1 30 30 ALA N N 15 . . 1 1 30 30 ALA H H 1 . 5.527 . . . . . . 1 30 A N 1 30 A H 16746 1 12 DHN . 1 1 31 31 GLU N N 15 . . 1 1 31 31 GLU H H 1 . 17.484 . . . . . . 1 31 I N 1 31 I H 16746 1 13 DHN . 1 1 32 32 ALA N N 15 . . 1 1 32 32 ALA H H 1 . -0.963 . . . . . . 1 32 D N 1 32 D H 16746 1 14 DHN . 1 1 34 34 ASN N N 15 . . 1 1 34 34 ASN H H 1 . -15.148 . . . . . . 1 34 Q N 1 34 Q H 16746 1 15 DHN . 1 1 35 35 VAL N N 15 . . 1 1 35 35 VAL H H 1 . -13.506 . . . . . . 1 35 P N 1 35 P H 16746 1 16 DHN . 1 1 38 38 ALA N N 15 . . 1 1 38 38 ALA H H 1 . -3.422 . . . . . . 1 38 T N 1 38 T H 16746 1 17 DHN . 1 1 43 43 ASN N N 15 . . 1 1 43 43 ASN H H 1 . 2.437 . . . . . . 1 43 V N 1 43 V H 16746 1 18 DHN . 1 1 52 52 GLY N N 15 . . 1 1 52 52 GLY H H 1 . -5.303 . . . . . . 1 52 G N 1 52 G H 16746 1 19 DHN . 1 1 53 53 ARG N N 15 . . 1 1 53 53 ARG H H 1 . -14.913 . . . . . . 1 53 D N 1 53 D H 16746 1 20 DHN . 1 1 54 54 ASP N N 15 . . 1 1 54 54 ASP H H 1 . -5.919 . . . . . . 1 54 R N 1 54 R H 16746 1 21 DHN . 1 1 56 56 ILE N N 15 . . 1 1 56 56 ILE H H 1 . -6.791 . . . . . . 1 56 R N 1 56 R H 16746 1 22 DHN . 1 1 58 58 ARG N N 15 . . 1 1 58 58 ARG H H 1 . 28.902 . . . . . . 1 58 T N 1 58 T H 16746 1 23 DHN . 1 1 61 61 VAL N N 15 . . 1 1 61 61 VAL H H 1 . 2.987 . . . . . . 1 61 R N 1 61 R H 16746 1 24 DHN . 1 1 62 62 GLY N N 15 . . 1 1 62 62 GLY H H 1 . -17.988 . . . . . . 1 62 D N 1 62 D H 16746 1 25 DHN . 1 1 63 63 GLY N N 15 . . 1 1 63 63 GLY H H 1 . 1.381 . . . . . . 1 63 R N 1 63 R H 16746 1 26 DHN . 1 1 64 64 THR N N 15 . . 1 1 64 64 THR H H 1 . -13.53 . . . . . . 1 64 K N 1 64 K H 16746 1 27 DHN . 1 1 65 65 GLY N N 15 . . 1 1 65 65 GLY H H 1 . -16.913 . . . . . . 1 65 Q N 1 65 Q H 16746 1 28 DHN . 1 1 66 66 LEU N N 15 . . 1 1 66 66 LEU H H 1 . -12.659 . . . . . . 1 66 H N 1 66 H H 16746 1 29 DHN . 1 1 68 68 ARG N N 15 . . 1 1 68 68 ARG H H 1 . -7.676 . . . . . . 1 68 A N 1 68 A H 16746 1 30 DHN . 1 1 69 69 VAL N N 15 . . 1 1 69 69 VAL H H 1 . -22.018 . . . . . . 1 69 E N 1 69 E H 16746 1 31 DHN . 1 1 70 70 GLN N N 15 . . 1 1 70 70 GLN H H 1 . -16.661 . . . . . . 1 70 L N 1 70 L H 16746 1 32 DHN . 1 1 71 71 TRP N N 15 . . 1 1 71 71 TRP H H 1 . -16.204 . . . . . . 1 71 V N 1 71 V H 16746 1 33 DHN . 1 1 73 73 ALA N N 15 . . 1 1 73 73 ALA H H 1 . -15.892 . . . . . . 1 73 K N 1 73 K H 16746 1 34 DHN . 1 1 85 85 GLY N N 15 . . 1 1 85 85 GLY H H 1 . -9.425 . . . . . . 1 85 G N 1 85 G H 16746 1 35 DHN . 1 1 91 91 VAL N N 15 . . 1 1 91 91 VAL H H 1 . -11.593 . . . . . . 1 91 H N 1 91 H H 16746 1 36 DHN . 1 1 93 93 ASP N N 15 . . 1 1 93 93 ASP H H 1 . -4.01 . . . . . . 1 93 H N 1 93 H H 16746 1 37 DHN . 1 1 100 100 GLU N N 15 . . 1 1 100 100 GLU H H 1 . -0.841 . . . . . . 1 100 E N 1 100 E H 16746 1 38 DHN . 1 1 101 101 SER N N 15 . . 1 1 101 101 SER H H 1 . -1.084 . . . . . . 1 101 S N 1 101 S H 16746 1 39 DHN . 1 1 102 102 ASP N N 15 . . 1 1 102 102 ASP H H 1 . -3.033 . . . . . . 1 102 D N 1 102 D H 16746 1 40 DHN . 1 1 103 103 LYS N N 15 . . 1 1 103 103 LYS H H 1 . -1.034 . . . . . . 1 103 K N 1 103 K H 16746 1 41 DHN . 1 1 104 104 ALA N N 15 . . 1 1 104 104 ALA H H 1 . 5.969 . . . . . . 1 104 A N 1 104 A H 16746 1 42 DHN . 1 1 105 105 ASN N N 15 . . 1 1 105 105 ASN H H 1 . 4.87 . . . . . . 1 105 N N 1 105 N H 16746 1 43 DHN . 1 1 107 107 VAL N N 15 . . 1 1 107 107 VAL H H 1 . -8.894 . . . . . . 1 107 V N 1 107 V H 16746 1 stop_ save_ save_RDC_list_2 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_2 _RDC_list.Entry_ID 16746 _RDC_list.ID 2 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details 'Sample aligned in negatively charged compressed gel' _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 11 'NH J-modulation' . . . 16746 2 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 3 $SPARKY . . 16746 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 5 5 ILE N N 15 . . 1 1 5 5 ILE H H 1 . 4.1679 . . . . . . 1 5 ILE N 1 5 ILE H 16746 2 2 DHN . 1 1 6 6 THR N N 15 . . 1 1 6 6 THR H H 1 . 5.2463 . . . . . . 1 6 THR N 1 6 THR H 16746 2 3 DHN . 1 1 7 7 LEU N N 15 . . 1 1 7 7 LEU H H 1 . 3.8384 . . . . . . 1 7 LEU N 1 7 LEU H 16746 2 4 DHN . 1 1 8 8 SER N N 15 . . 1 1 8 8 SER H H 1 . 6.5457 . . . . . . 1 8 SER N 1 8 SER H 16746 2 5 DHN . 1 1 10 10 GLU N N 15 . . 1 1 10 10 GLU H H 1 . 3.4538 . . . . . . 1 10 GLU N 1 10 GLU H 16746 2 6 DHN . 1 1 14 14 GLU N N 15 . . 1 1 14 14 GLU H H 1 . -1.0696 . . . . . . 1 14 GLU N 1 14 GLU H 16746 2 7 DHN . 1 1 15 15 GLY N N 15 . . 1 1 15 15 GLY H H 1 . -3.5873 . . . . . . 1 15 GLY N 1 15 GLY H 16746 2 8 DHN . 1 1 16 16 GLU N N 15 . . 1 1 16 16 GLU H H 1 . 4.0056 . . . . . . 1 16 GLU N 1 16 GLU H 16746 2 9 DHN . 1 1 17 17 GLU N N 15 . . 1 1 17 17 GLU H H 1 . -0.5179 . . . . . . 1 17 GLU N 1 17 GLU H 16746 2 10 DHN . 1 1 18 18 ILE N N 15 . . 1 1 18 18 ILE H H 1 . 3.7211 . . . . . . 1 18 ILE N 1 18 ILE H 16746 2 11 DHN . 1 1 19 19 THR N N 15 . . 1 1 19 19 THR H H 1 . 3.7669 . . . . . . 1 19 THR N 1 19 THR H 16746 2 12 DHN . 1 1 20 20 VAL N N 15 . . 1 1 20 20 VAL H H 1 . 6.2465 . . . . . . 1 20 VAL N 1 20 VAL H 16746 2 13 DHN . 1 1 21 21 SER N N 15 . . 1 1 21 21 SER H H 1 . 3.319 . . . . . . 1 21 SER N 1 21 SER H 16746 2 14 DHN . 1 1 22 22 ALA N N 15 . . 1 1 22 22 ALA H H 1 . 3.8053 . . . . . . 1 22 ALA N 1 22 ALA H 16746 2 15 DHN . 1 1 23 23 ARG N N 15 . . 1 1 23 23 ARG H H 1 . -0.5955 . . . . . . 1 23 ARG N 1 23 ARG H 16746 2 16 DHN . 1 1 24 24 VAL N N 15 . . 1 1 24 24 VAL H H 1 . 1.242 . . . . . . 1 24 VAL N 1 24 VAL H 16746 2 17 DHN . 1 1 25 25 THR N N 15 . . 1 1 25 25 THR H H 1 . -2.2111 . . . . . . 1 25 THR N 1 25 THR H 16746 2 18 DHN . 1 1 26 26 ASN N N 15 . . 1 1 26 26 ASN H H 1 . 1.8264 . . . . . . 1 26 ASN N 1 26 ASN H 16746 2 19 DHN . 1 1 27 27 ARG N N 15 . . 1 1 27 27 ARG H H 1 . 3.1379 . . . . . . 1 27 ARG N 1 27 ARG H 16746 2 20 DHN . 1 1 31 31 GLU N N 15 . . 1 1 31 31 GLU H H 1 . -4.7964 . . . . . . 1 31 GLU N 1 31 GLU H 16746 2 21 DHN . 1 1 32 32 ALA N N 15 . . 1 1 32 32 ALA H H 1 . 2.6468 . . . . . . 1 32 ALA N 1 32 ALA H 16746 2 22 DHN . 1 1 37 37 VAL N N 15 . . 1 1 37 37 VAL H H 1 . 1.4929 . . . . . . 1 37 VAL N 1 37 VAL H 16746 2 23 DHN . 1 1 38 38 ALA N N 15 . . 1 1 38 38 ALA H H 1 . 1.1082 . . . . . . 1 38 ALA N 1 38 ALA H 16746 2 24 DHN . 1 1 39 39 VAL N N 15 . . 1 1 39 39 VAL H H 1 . 3.612 . . . . . . 1 39 VAL N 1 39 VAL H 16746 2 25 DHN . 1 1 40 40 TYR N N 15 . . 1 1 40 40 TYR H H 1 . 4.2552 . . . . . . 1 40 TYR N 1 40 TYR H 16746 2 26 DHN . 1 1 42 42 GLY N N 15 . . 1 1 42 42 GLY H H 1 . 5.6248 . . . . . . 1 42 GLY N 1 42 GLY H 16746 2 27 DHN . 1 1 49 49 VAL N N 15 . . 1 1 49 49 VAL H H 1 . 3.597 . . . . . . 1 49 VAL N 1 49 VAL H 16746 2 28 DHN . 1 1 51 51 ILE N N 15 . . 1 1 51 51 ILE H H 1 . 2.4985 . . . . . . 1 51 ILE N 1 51 ILE H 16746 2 29 DHN . 1 1 52 52 GLY N N 15 . . 1 1 52 52 GLY H H 1 . 2.5646 . . . . . . 1 52 GLY N 1 52 GLY H 16746 2 30 DHN . 1 1 53 53 ARG N N 15 . . 1 1 53 53 ARG H H 1 . 3.505 . . . . . . 1 53 ARG N 1 53 ARG H 16746 2 31 DHN . 1 1 54 54 ASP N N 15 . . 1 1 54 54 ASP H H 1 . 1.9816 . . . . . . 1 54 ASP N 1 54 ASP H 16746 2 32 DHN . 1 1 56 56 ILE N N 15 . . 1 1 56 56 ILE H H 1 . 0.8594 . . . . . . 1 56 ILE N 1 56 ILE H 16746 2 33 DHN . 1 1 57 57 SER N N 15 . . 1 1 57 57 SER H H 1 . -0.5141 . . . . . . 1 57 SER N 1 57 SER H 16746 2 34 DHN . 1 1 58 58 ARG N N 15 . . 1 1 58 58 ARG H H 1 . -1.5372 . . . . . . 1 58 ARG N 1 58 ARG H 16746 2 35 DHN . 1 1 59 59 ILE N N 15 . . 1 1 59 59 ILE H H 1 . 0.9699 . . . . . . 1 59 ILE N 1 59 ILE H 16746 2 36 DHN . 1 1 62 62 GLY N N 15 . . 1 1 62 62 GLY H H 1 . 1.9722 . . . . . . 1 62 GLY N 1 62 GLY H 16746 2 37 DHN . 1 1 64 64 THR N N 15 . . 1 1 64 64 THR H H 1 . 0.9826 . . . . . . 1 64 THR N 1 64 THR H 16746 2 38 DHN . 1 1 65 65 GLY N N 15 . . 1 1 65 65 GLY H H 1 . -0.2215 . . . . . . 1 65 GLY N 1 65 GLY H 16746 2 39 DHN . 1 1 66 66 LEU N N 15 . . 1 1 66 66 LEU H H 1 . -0.5341 . . . . . . 1 66 LEU N 1 66 LEU H 16746 2 40 DHN . 1 1 68 68 ARG N N 15 . . 1 1 68 68 ARG H H 1 . 2.5743 . . . . . . 1 68 ARG N 1 68 ARG H 16746 2 41 DHN . 1 1 69 69 VAL N N 15 . . 1 1 69 69 VAL H H 1 . 4.4387 . . . . . . 1 69 VAL N 1 69 VAL H 16746 2 42 DHN . 1 1 70 70 GLN N N 15 . . 1 1 70 70 GLN H H 1 . 4.5446 . . . . . . 1 70 GLN N 1 70 GLN H 16746 2 43 DHN . 1 1 71 71 TRP N N 15 . . 1 1 71 71 TRP H H 1 . 4.3464 . . . . . . 1 71 TRP N 1 71 TRP H 16746 2 44 DHN . 1 1 72 72 LYS N N 15 . . 1 1 72 72 LYS H H 1 . 3.9173 . . . . . . 1 72 LYS N 1 72 LYS H 16746 2 45 DHN . 1 1 73 73 ALA N N 15 . . 1 1 73 73 ALA H H 1 . 1.5463 . . . . . . 1 73 ALA N 1 73 ALA H 16746 2 46 DHN . 1 1 86 86 VAL N N 15 . . 1 1 86 86 VAL H H 1 . 1.2743 . . . . . . 1 86 VAL N 1 86 VAL H 16746 2 47 DHN . 1 1 90 90 ALA N N 15 . . 1 1 90 90 ALA H H 1 . 3.8703 . . . . . . 1 90 ALA N 1 90 ALA H 16746 2 48 DHN . 1 1 91 91 VAL N N 15 . . 1 1 91 91 VAL H H 1 . 3.6022 . . . . . . 1 91 VAL N 1 91 VAL H 16746 2 49 DHN . 1 1 92 92 VAL N N 15 . . 1 1 92 92 VAL H H 1 . 3.4725 . . . . . . 1 92 VAL N 1 92 VAL H 16746 2 50 DHN . 1 1 93 93 ASP N N 15 . . 1 1 93 93 ASP H H 1 . 0.5902 . . . . . . 1 93 ASP N 1 93 ASP H 16746 2 51 DHN . 1 1 100 100 GLU N N 15 . . 1 1 100 100 GLU H H 1 . 0.8556 . . . . . . 1 100 GLU N 1 100 GLU H 16746 2 52 DHN . 1 1 101 101 SER N N 15 . . 1 1 101 101 SER H H 1 . 0.6379 . . . . . . 1 101 SER N 1 101 SER H 16746 2 53 DHN . 1 1 102 102 ASP N N 15 . . 1 1 102 102 ASP H H 1 . 1.0654 . . . . . . 1 102 ASP N 1 102 ASP H 16746 2 54 DHN . 1 1 103 103 LYS N N 15 . . 1 1 103 103 LYS H H 1 . -0.0497 . . . . . . 1 103 LYS N 1 103 LYS H 16746 2 55 DHN . 1 1 107 107 VAL N N 15 . . 1 1 107 107 VAL H H 1 . 4.2985 . . . . . . 1 107 VAL N 1 107 VAL H 16746 2 56 DHN . 1 1 108 108 PHE N N 15 . . 1 1 108 108 PHE H H 1 . 6.3025 . . . . . . 1 108 PHE N 1 108 PHE H 16746 2 57 DHN . 1 1 109 109 SER N N 15 . . 1 1 109 109 SER H H 1 . 6.3518 . . . . . . 1 109 SER N 1 109 SER H 16746 2 58 DHN . 1 1 110 110 ARG N N 15 . . 1 1 110 110 ARG H H 1 . 4.4198 . . . . . . 1 110 ARG N 1 110 ARG H 16746 2 59 DHN . 1 1 112 112 VAL N N 15 . . 1 1 112 112 VAL H H 1 . 4.8485 . . . . . . 1 112 VAL N 1 112 VAL H 16746 2 stop_ save_ save_RDC_list_3 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_3 _RDC_list.Entry_ID 16746 _RDC_list.ID 3 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details 'Sample aligned in neutral stretched gel' _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 11 'NH J-modulation' . . . 16746 3 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 3 $SPARKY . . 16746 3 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 6 6 THR N N 15 . . 1 1 6 6 THR H H 1 . -16.359 . . . . . . 1 6 THR N 1 6 THR H 16746 3 2 DHN . 1 1 8 8 SER N N 15 . . 1 1 8 8 SER H H 1 . -24.536 . . . . . . 1 8 SER N 1 8 SER H 16746 3 3 DHN . 1 1 11 11 THR N N 15 . . 1 1 11 11 THR H H 1 . -14.659 . . . . . . 1 11 THR N 1 11 THR H 16746 3 4 DHN . 1 1 14 14 GLU N N 15 . . 1 1 14 14 GLU H H 1 . 2.522 . . . . . . 1 14 GLU N 1 14 GLU H 16746 3 5 DHN . 1 1 15 15 GLY N N 15 . . 1 1 15 15 GLY H H 1 . 23.209 . . . . . . 1 15 GLY N 1 15 GLY H 16746 3 6 DHN . 1 1 17 17 GLU N N 15 . . 1 1 17 17 GLU H H 1 . -0.53 . . . . . . 1 17 GLU N 1 17 GLU H 16746 3 7 DHN . 1 1 20 20 VAL N N 15 . . 1 1 20 20 VAL H H 1 . -33.541 . . . . . . 1 20 VAL N 1 20 VAL H 16746 3 8 DHN . 1 1 21 21 SER N N 15 . . 1 1 21 21 SER H H 1 . -15.278 . . . . . . 1 21 SER N 1 21 SER H 16746 3 9 DHN . 1 1 22 22 ALA N N 15 . . 1 1 22 22 ALA H H 1 . -29.092 . . . . . . 1 22 ALA N 1 22 ALA H 16746 3 10 DHN . 1 1 23 23 ARG N N 15 . . 1 1 23 23 ARG H H 1 . -6.454 . . . . . . 1 23 ARG N 1 23 ARG H 16746 3 11 DHN . 1 1 25 25 THR N N 15 . . 1 1 25 25 THR H H 1 . -14.937 . . . . . . 1 25 THR N 1 25 THR H 16746 3 12 DHN . 1 1 30 30 ALA N N 15 . . 1 1 30 30 ALA H H 1 . 20.031 . . . . . . 1 30 ALA N 1 30 ALA H 16746 3 13 DHN . 1 1 31 31 GLU N N 15 . . 1 1 31 31 GLU H H 1 . 31.402 . . . . . . 1 31 GLU N 1 31 GLU H 16746 3 14 DHN . 1 1 32 32 ALA N N 15 . . 1 1 32 32 ALA H H 1 . -4.36 . . . . . . 1 32 ALA N 1 32 ALA H 16746 3 15 DHN . 1 1 33 33 HIS N N 15 . . 1 1 33 33 HIS H H 1 . -1.019 . . . . . . 1 33 HIS N 1 33 HIS H 16746 3 16 DHN . 1 1 35 35 VAL N N 15 . . 1 1 35 35 VAL H H 1 . -16.295 . . . . . . 1 35 VAL N 1 35 VAL H 16746 3 17 DHN . 1 1 37 37 VAL N N 15 . . 1 1 37 37 VAL H H 1 . -20.18 . . . . . . 1 37 VAL N 1 37 VAL H 16746 3 18 DHN . 1 1 38 38 ALA N N 15 . . 1 1 38 38 ALA H H 1 . -13.684 . . . . . . 1 38 ALA N 1 38 ALA H 16746 3 19 DHN . 1 1 39 39 VAL N N 15 . . 1 1 39 39 VAL H H 1 . -27.602 . . . . . . 1 39 VAL N 1 39 VAL H 16746 3 20 DHN . 1 1 40 40 TYR N N 15 . . 1 1 40 40 TYR H H 1 . -28.243 . . . . . . 1 40 TYR N 1 40 TYR H 16746 3 21 DHN . 1 1 42 42 GLY N N 15 . . 1 1 42 42 GLY H H 1 . -24.412 . . . . . . 1 42 GLY N 1 42 GLY H 16746 3 22 DHN . 1 1 43 43 ASN N N 15 . . 1 1 43 43 ASN H H 1 . 12.058 . . . . . . 1 43 ASN N 1 43 ASN H 16746 3 23 DHN . 1 1 51 51 ILE N N 15 . . 1 1 51 51 ILE H H 1 . -4.548 . . . . . . 1 51 ILE N 1 51 ILE H 16746 3 24 DHN . 1 1 52 52 GLY N N 15 . . 1 1 52 52 GLY H H 1 . -17.519 . . . . . . 1 52 GLY N 1 52 GLY H 16746 3 25 DHN . 1 1 53 53 ARG N N 15 . . 1 1 53 53 ARG H H 1 . -27.954 . . . . . . 1 53 ARG N 1 53 ARG H 16746 3 26 DHN . 1 1 54 54 ASP N N 15 . . 1 1 54 54 ASP H H 1 . -18.085 . . . . . . 1 54 ASP N 1 54 ASP H 16746 3 27 DHN . 1 1 56 56 ILE N N 15 . . 1 1 56 56 ILE H H 1 . -16.714 . . . . . . 1 56 ILE N 1 56 ILE H 16746 3 28 DHN . 1 1 57 57 SER N N 15 . . 1 1 57 57 SER H H 1 . 21.387 . . . . . . 1 57 SER N 1 57 SER H 16746 3 29 DHN . 1 1 61 61 VAL N N 15 . . 1 1 61 61 VAL H H 1 . 12.598 . . . . . . 1 61 VAL N 1 61 VAL H 16746 3 30 DHN . 1 1 62 62 GLY N N 15 . . 1 1 62 62 GLY H H 1 . -17.416 . . . . . . 1 62 GLY N 1 62 GLY H 16746 3 31 DHN . 1 1 63 63 GLY N N 15 . . 1 1 63 63 GLY H H 1 . -2.213 . . . . . . 1 63 GLY N 1 63 GLY H 16746 3 32 DHN . 1 1 64 64 THR N N 15 . . 1 1 64 64 THR H H 1 . -19.627 . . . . . . 1 64 THR N 1 64 THR H 16746 3 33 DHN . 1 1 65 65 GLY N N 15 . . 1 1 65 65 GLY H H 1 . -19.353 . . . . . . 1 65 GLY N 1 65 GLY H 16746 3 34 DHN . 1 1 68 68 ARG N N 15 . . 1 1 68 68 ARG H H 1 . -11.772 . . . . . . 1 68 ARG N 1 68 ARG H 16746 3 35 DHN . 1 1 69 69 VAL N N 15 . . 1 1 69 69 VAL H H 1 . -31.13 . . . . . . 1 69 VAL N 1 69 VAL H 16746 3 36 DHN . 1 1 70 70 GLN N N 15 . . 1 1 70 70 GLN H H 1 . -22.751 . . . . . . 1 70 GLN N 1 70 GLN H 16746 3 37 DHN . 1 1 72 72 LYS N N 15 . . 1 1 72 72 LYS H H 1 . -13.569 . . . . . . 1 72 LYS N 1 72 LYS H 16746 3 38 DHN . 1 1 85 85 GLY N N 15 . . 1 1 85 85 GLY H H 1 . -10.017 . . . . . . 1 85 GLY N 1 85 GLY H 16746 3 39 DHN . 1 1 86 86 VAL N N 15 . . 1 1 86 86 VAL H H 1 . -18.74 . . . . . . 1 86 VAL N 1 86 VAL H 16746 3 40 DHN . 1 1 91 91 VAL N N 15 . . 1 1 91 91 VAL H H 1 . -22.997 . . . . . . 1 91 VAL N 1 91 VAL H 16746 3 41 DHN . 1 1 93 93 ASP N N 15 . . 1 1 93 93 ASP H H 1 . -12.329 . . . . . . 1 93 ASP N 1 93 ASP H 16746 3 42 DHN . 1 1 100 100 GLU N N 15 . . 1 1 100 100 GLU H H 1 . -2.632 . . . . . . 1 100 GLU N 1 100 GLU H 16746 3 43 DHN . 1 1 101 101 SER N N 15 . . 1 1 101 101 SER H H 1 . -2.087 . . . . . . 1 101 SER N 1 101 SER H 16746 3 44 DHN . 1 1 102 102 ASP N N 15 . . 1 1 102 102 ASP H H 1 . -4.169 . . . . . . 1 102 ASP N 1 102 ASP H 16746 3 45 DHN . 1 1 103 103 LYS N N 15 . . 1 1 103 103 LYS H H 1 . -1.511 . . . . . . 1 103 LYS N 1 103 LYS H 16746 3 46 DHN . 1 1 104 104 ALA N N 15 . . 1 1 104 104 ALA H H 1 . 7.252 . . . . . . 1 104 ALA N 1 104 ALA H 16746 3 47 DHN . 1 1 105 105 ASN N N 15 . . 1 1 105 105 ASN H H 1 . 5.81 . . . . . . 1 105 ASN N 1 105 ASN H 16746 3 48 DHN . 1 1 106 106 ASN N N 15 . . 1 1 106 106 ASN H H 1 . -8.079 . . . . . . 1 106 ASN N 1 106 ASN H 16746 3 49 DHN . 1 1 107 107 VAL N N 15 . . 1 1 107 107 VAL H H 1 . -20.824 . . . . . . 1 107 VAL N 1 107 VAL H 16746 3 50 DHN . 1 1 108 108 PHE N N 15 . . 1 1 108 108 PHE H H 1 . -32.076 . . . . . . 1 108 PHE N 1 108 PHE H 16746 3 51 DHN . 1 1 109 109 SER N N 15 . . 1 1 109 109 SER H H 1 . -29.442 . . . . . . 1 109 SER N 1 109 SER H 16746 3 52 DHN . 1 1 110 110 ARG N N 15 . . 1 1 110 110 ARG H H 1 . -31.942 . . . . . . 1 110 ARG N 1 110 ARG H 16746 3 53 DHN . 1 1 112 112 VAL N N 15 . . 1 1 112 112 VAL H H 1 . -23.209 . . . . . . 1 112 VAL N 1 112 VAL H 16746 3 stop_ save_