data_16944 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16944 _Entry.Title ; Chemical shift assignment of CpR82G from Clostridium perfringens. North East Structural Genomics Consortium Target CpR82g. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-21 _Entry.Accession_date 2010-05-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Charles Mobley . K. . 16944 2 Hsiau-Wei Lee . . . 16944 3 Dan Lee . . . 16944 4 Colleen Ciccosanti . . . 16944 5 Haleema Janjua . . . 16944 6 Thomas Acton . B. . 16944 7 Rong Xiao . . . 16944 8 John Everrett . K. . 16944 9 Gaetano Montelione . T. . 16944 10 James Prestegard . H. . 16944 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 1 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 16944 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16944 RDCs 2 16944 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 244 16944 '15N chemical shifts' 61 16944 '1H chemical shifts' 342 16944 'residual dipolar couplings' 95 16944 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 . . 2011-11-30 2010-05-21 update author 'update RDC tables' 16944 1 . . 2010-06-22 2010-05-21 original author 'original release' 16944 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KYB 'BMRB Entry Tracking System' 16944 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16944 _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 CpR82G' _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 Charles Mobley . K. . 16944 1 2 Hsiau-Wei Lee . . . 16944 1 3 Gaetano Montelione . T. . 16944 1 4 James Prestegard . H. . 16944 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16944 _Assembly.ID 1 _Assembly.Name CpR82G _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 CpR82G 1 $CpR82G A . yes native no no . . . 16944 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CpR82G _Entity.Sf_category entity _Entity.Sf_framecode CpR82G _Entity.Entry_ID 16944 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CpR82G _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 ; MKTGIVNVSSSLNVRSSAST SSKVIGSLSGNTKVTIVGEE GAFYKIEYKGSHGYVAKEYI LEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'LEHHHHHH are at the C-terminus as part of a His -Tag. It is not included in the coordinate file.' _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 68 _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 12660.391 _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 2KYB . "Solution Structure Of Cpr82g From Clostridium Perfringens. N Structural Genomics Consortium Target Cpr82g" . . . . . 88.24 60 100.00 100.00 1.71e-31 . . . . 16944 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 . 16944 1 2 . LYS . 16944 1 3 . THR . 16944 1 4 . GLY . 16944 1 5 . ILE . 16944 1 6 . VAL . 16944 1 7 . ASN . 16944 1 8 . VAL . 16944 1 9 . SER . 16944 1 10 . SER . 16944 1 11 . SER . 16944 1 12 . LEU . 16944 1 13 . ASN . 16944 1 14 . VAL . 16944 1 15 . ARG . 16944 1 16 . SER . 16944 1 17 . SER . 16944 1 18 . ALA . 16944 1 19 . SER . 16944 1 20 . THR . 16944 1 21 . SER . 16944 1 22 . SER . 16944 1 23 . LYS . 16944 1 24 . VAL . 16944 1 25 . ILE . 16944 1 26 . GLY . 16944 1 27 . SER . 16944 1 28 . LEU . 16944 1 29 . SER . 16944 1 30 . GLY . 16944 1 31 . ASN . 16944 1 32 . THR . 16944 1 33 . LYS . 16944 1 34 . VAL . 16944 1 35 . THR . 16944 1 36 . ILE . 16944 1 37 . VAL . 16944 1 38 . GLY . 16944 1 39 . GLU . 16944 1 40 . GLU . 16944 1 41 . GLY . 16944 1 42 . ALA . 16944 1 43 . PHE . 16944 1 44 . TYR . 16944 1 45 . LYS . 16944 1 46 . ILE . 16944 1 47 . GLU . 16944 1 48 . TYR . 16944 1 49 . LYS . 16944 1 50 . GLY . 16944 1 51 . SER . 16944 1 52 . HIS . 16944 1 53 . GLY . 16944 1 54 . TYR . 16944 1 55 . VAL . 16944 1 56 . ALA . 16944 1 57 . LYS . 16944 1 58 . GLU . 16944 1 59 . TYR . 16944 1 60 . ILE . 16944 1 61 . LEU . 16944 1 62 . GLU . 16944 1 63 . HIS . 16944 1 64 . HIS . 16944 1 65 . HIS . 16944 1 66 . HIS . 16944 1 67 . HIS . 16944 1 68 . HIS . 16944 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 16944 1 . LYS 2 2 16944 1 . THR 3 3 16944 1 . GLY 4 4 16944 1 . ILE 5 5 16944 1 . VAL 6 6 16944 1 . ASN 7 7 16944 1 . VAL 8 8 16944 1 . SER 9 9 16944 1 . SER 10 10 16944 1 . SER 11 11 16944 1 . LEU 12 12 16944 1 . ASN 13 13 16944 1 . VAL 14 14 16944 1 . ARG 15 15 16944 1 . SER 16 16 16944 1 . SER 17 17 16944 1 . ALA 18 18 16944 1 . SER 19 19 16944 1 . THR 20 20 16944 1 . SER 21 21 16944 1 . SER 22 22 16944 1 . LYS 23 23 16944 1 . VAL 24 24 16944 1 . ILE 25 25 16944 1 . GLY 26 26 16944 1 . SER 27 27 16944 1 . LEU 28 28 16944 1 . SER 29 29 16944 1 . GLY 30 30 16944 1 . ASN 31 31 16944 1 . THR 32 32 16944 1 . LYS 33 33 16944 1 . VAL 34 34 16944 1 . THR 35 35 16944 1 . ILE 36 36 16944 1 . VAL 37 37 16944 1 . GLY 38 38 16944 1 . GLU 39 39 16944 1 . GLU 40 40 16944 1 . GLY 41 41 16944 1 . ALA 42 42 16944 1 . PHE 43 43 16944 1 . TYR 44 44 16944 1 . LYS 45 45 16944 1 . ILE 46 46 16944 1 . GLU 47 47 16944 1 . TYR 48 48 16944 1 . LYS 49 49 16944 1 . GLY 50 50 16944 1 . SER 51 51 16944 1 . HIS 52 52 16944 1 . GLY 53 53 16944 1 . TYR 54 54 16944 1 . VAL 55 55 16944 1 . ALA 56 56 16944 1 . LYS 57 57 16944 1 . GLU 58 58 16944 1 . TYR 59 59 16944 1 . ILE 60 60 16944 1 . LEU 61 61 16944 1 . GLU 62 62 16944 1 . HIS 63 63 16944 1 . HIS 64 64 16944 1 . HIS 65 65 16944 1 . HIS 66 66 16944 1 . HIS 67 67 16944 1 . HIS 68 68 16944 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 16944 _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 $CpR82G . 1502 organism . 'Clostridium perfringens' 'Clostridium perfringens' . . Bacteria . Clostridium perfringens . . . . . . . . . . . . . . . . . . . . . 16944 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 16944 _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 $CpR82G . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pET 21-23C' . . . . . . 16944 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16944 _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 CpR82G '[U-100% 13C; U-100% 15N]' . . 1 $CpR82G . . 1.01 . . mM . . . . 16944 1 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16944 1 3 DTT 'natural abundance' . . . . . . 100 . . mM . . . . 16944 1 4 'Calcium Chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 16944 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16944 1 6 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16944 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16944 1 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16944 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16944 _Sample.ID 2 _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 CpR82G 'U-5% 13C; U-100% 15N' . . 1 $CpR82G . . 0.98 . . mM . . . . 16944 2 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16944 2 3 DTT 'natural abundance' . . . . . . 100 . . mM . . . . 16944 2 4 'Calcium Chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 16944 2 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16944 2 6 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16944 2 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16944 2 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16944 2 stop_ save_ save_sample_1_Peg _Sample.Sf_category sample _Sample.Sf_framecode sample_1_Peg _Sample.Entry_ID 16944 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '82.88% H2O/17.12% 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 CpR82G '[U-100% 13C; U-100% 15N]' . . 1 $CpR82G . . 0.67 . . mM . . . . 16944 3 2 'sodium azide' 'natural abundance' . . . . . . 0.016 . . % . . . . 16944 3 3 DTT 'natural abundance' . . . . . . 81.73 . . mM . . . . 16944 3 4 'Calcium Chloride' 'natural abundance' . . . . . . 4.09 . . mM . . . . 16944 3 5 'sodium chloride' 'natural abundance' . . . . . . 81.73 . . mM . . . . 16944 3 6 MES 'natural abundance' . . . . . . 16.35 . . mM . . . . 16944 3 7 'C12E5 PEG' 'natural abundance' . . . . . . 4 . . % . . . . 16944 3 8 Hexanol 'natural abundance' . . . . . . 1.25 . . % . . . . 16944 3 9 H2O 'natural abundance' . . . . . . 82.88 . . % . . . . 16944 3 10 D2O 'natural abundance' . . . . . . 17.12 . . % . . . . 16944 3 stop_ save_ save_sample_1_Gel _Sample.Sf_category sample _Sample.Sf_framecode sample_1_Gel _Sample.Entry_ID 16944 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '91.3% H2O/8.7% 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 CpR82G 'natural abundance' . . 1 $CpR82G . . 0.92 . . mM . . . . 16944 4 2 'sodium azide' 'natural abundance' . . . . . . 0.018 . . % . . . . 16944 4 3 DTT 'natural abundance' . . . . . . 91.67 . . mM . . . . 16944 4 4 'Calcium Chloride' 'natural abundance' . . . . . . 4.58 . . mM . . . . 16944 4 5 'sodium chloride' 'natural abundance' . . . . . . 91.67 . . mM . . . . 16944 4 6 MES 'natural abundance' . . . . . . 18.32 . . mM . . . . 16944 4 7 'Positively Charged Compressed Polyacrylamide Gel' 'natural abundance' . . . . . . 7 . . % . . . . 16944 4 8 H2O 'natural abundance' . . . . . . 91.3 . . % . . . . 16944 4 9 D2O 'natural abundance' . . . . . . 8.7 . . % . . . . 16944 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 16944 _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' 205 . mM 16944 1 pH 6.5 . pH 16944 1 pressure 1 . atm 16944 1 temperature 298 . K 16944 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16944 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16944 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16944 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16944 _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' . . 16944 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16944 2 stop_ save_ save_NMRViewJ _Software.Sf_category software _Software.Sf_framecode NMRViewJ _Software.Entry_ID 16944 _Software.ID 3 _Software.Name NMRViewJ _Software.Version 8.0.b17 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16944 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16944 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16944 _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' . . 16944 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16944 4 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 16944 _Software.ID 5 _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' . . 16944 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16944 5 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 16944 _Software.ID 6 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 16944 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16944 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 16944 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16944 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Withe 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 16944 _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' . . 16944 1 2 spectrometer_2 Varian INOVA . 600 'Withe cold probe' . . 16944 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 16944 _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 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 3 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16944 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16944 1 9 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 10 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 11 '2D 1H-13C HSQC CT 28ms delay' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 12 '2D 1H-13C HSQC CT 42ms delay' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 13 '2D 1H-13C HSQC CT 56ms delay' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 14 NH-J-modulation no . . . . . . . . . . 3 $sample_1_Peg isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 15 NH-J-modulation no . . . . . . . . . . 4 $sample_1_Gel isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 16 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 17 hbcbcgcdhdA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 18 hbcbcgcdceheA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 1 19 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16944 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 16944 _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 . . . . . . . . . 16944 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16944 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16944 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 16944 _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 '3D C(CO)NH' . . . 16944 1 4 '3D CBCA(CO)NH' . . . 16944 1 7 '3D HBHA(CO)NH' . . . 16944 1 8 '3D HCCH-TOCSY' . . . 16944 1 9 '3D H(CCO)NH' . . . 16944 1 10 '3D HNCACB' . . . 16944 1 11 '2D 1H-13C HSQC CT 28ms delay' . . . 16944 1 12 '2D 1H-13C HSQC CT 42ms delay' . . . 16944 1 13 '2D 1H-13C HSQC CT 56ms delay' . . . 16944 1 17 hbcbcgcdhdA . . . 16944 1 18 hbcbcgcdceheA . . . 16944 1 19 '2D 1H-13C HSQC aromatic' . . . 16944 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 $NMRViewJ . . 16944 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 2 2 LYS HA H 1 4.660 0.3 . 1 . . . . 2 K HA . 16944 1 2 . 1 1 2 2 LYS HB2 H 1 1.673 0.3 . 2 . . . . 2 K HB1 . 16944 1 3 . 1 1 2 2 LYS HB3 H 1 1.834 0.3 . 2 . . . . 2 K HB2 . 16944 1 4 . 1 1 2 2 LYS HD2 H 1 1.521 0.3 . 2 . . . . 2 K HD2 . 16944 1 5 . 1 1 2 2 LYS HE2 H 1 2.830 0.3 . 2 . . . . 2 K HE2 . 16944 1 6 . 1 1 2 2 LYS HG2 H 1 1.328 0.3 . 2 . . . . 2 K HG2 . 16944 1 7 . 1 1 2 2 LYS C C 13 174.671 0.5 . 1 . . . . 2 K C . 16944 1 8 . 1 1 2 2 LYS CA C 13 55.913 0.5 . 1 . . . . 2 K CA . 16944 1 9 . 1 1 2 2 LYS CB C 13 35.109 0.5 . 1 . . . . 2 K CB . 16944 1 10 . 1 1 2 2 LYS CD C 13 29.542 0.5 . 1 . . . . 2 K CD . 16944 1 11 . 1 1 2 2 LYS CE C 13 42.072 0.5 . 1 . . . . 2 K CE . 16944 1 12 . 1 1 2 2 LYS CG C 13 24.980 0.5 . 1 . . . . 2 K CG . 16944 1 13 . 1 1 3 3 THR H H 1 8.484 0.3 . 1 . . . . 3 T HN . 16944 1 14 . 1 1 3 3 THR HA H 1 5.231 0.3 . 1 . . . . 3 T HA . 16944 1 15 . 1 1 3 3 THR HB H 1 4.146 0.3 . 1 . . . . 3 T HB . 16944 1 16 . 1 1 3 3 THR HG21 H 1 1.133 0.3 . 1 . . . . 3 T HG21 . 16944 1 17 . 1 1 3 3 THR HG22 H 1 1.133 0.3 . 1 . . . . 3 T HG21 . 16944 1 18 . 1 1 3 3 THR HG23 H 1 1.133 0.3 . 1 . . . . 3 T HG21 . 16944 1 19 . 1 1 3 3 THR C C 13 173.778 0.5 . 1 . . . . 3 T C . 16944 1 20 . 1 1 3 3 THR CA C 13 60.543 0.5 . 1 . . . . 3 T CA . 16944 1 21 . 1 1 3 3 THR CB C 13 71.790 0.5 . 1 . . . . 3 T CB . 16944 1 22 . 1 1 3 3 THR CG2 C 13 21.885 0.5 . 1 . . . . 3 T CG2 . 16944 1 23 . 1 1 3 3 THR N N 15 114.988 0.5 . 1 . . . . 3 T N . 16944 1 24 . 1 1 4 4 GLY H H 1 8.668 0.3 . 1 . . . . 4 G HN . 16944 1 25 . 1 1 4 4 GLY HA2 H 1 3.180 0.3 . 2 . . . . 4 G HA1 . 16944 1 26 . 1 1 4 4 GLY HA3 H 1 4.615 0.3 . 2 . . . . 4 G HA2 . 16944 1 27 . 1 1 4 4 GLY C C 13 171.278 0.5 . 1 . . . . 4 G C . 16944 1 28 . 1 1 4 4 GLY CA C 13 44.511 0.5 . 1 . . . . 4 G CA . 16944 1 29 . 1 1 4 4 GLY N N 15 108.972 0.5 . 1 . . . . 4 G N . 16944 1 30 . 1 1 5 5 ILE H H 1 8.816 0.3 . 1 . . . . 5 I HN . 16944 1 31 . 1 1 5 5 ILE HA H 1 4.992 0.3 . 1 . . . . 5 I HA . 16944 1 32 . 1 1 5 5 ILE HB H 1 1.562 0.3 . 1 . . . . 5 I HB . 16944 1 33 . 1 1 5 5 ILE HG12 H 1 0.886 0.3 . 2 . . . . 5 I HG11 . 16944 1 34 . 1 1 5 5 ILE HG13 H 1 1.293 0.3 . 2 . . . . 5 I HG12 . 16944 1 35 . 1 1 5 5 ILE HG21 H 1 0.797 0.3 . 1 . . . . 5 I HG21 . 16944 1 36 . 1 1 5 5 ILE HG22 H 1 0.797 0.3 . 1 . . . . 5 I HG21 . 16944 1 37 . 1 1 5 5 ILE HG23 H 1 0.797 0.3 . 1 . . . . 5 I HG21 . 16944 1 38 . 1 1 5 5 ILE C C 13 175.644 0.5 . 1 . . . . 5 I C . 16944 1 39 . 1 1 5 5 ILE CA C 13 58.777 0.5 . 1 . . . . 5 I CA . 16944 1 40 . 1 1 5 5 ILE CB C 13 41.824 0.5 . 1 . . . . 5 I CB . 16944 1 41 . 1 1 5 5 ILE CG1 C 13 24.229 0.5 . 1 . . . . 5 I CG1 . 16944 1 42 . 1 1 5 5 ILE CG2 C 13 17.512 0.5 . 1 . . . . 5 I CG2 . 16944 1 43 . 1 1 5 5 ILE N N 15 118.583 0.5 . 1 . . . . 5 I N . 16944 1 44 . 1 1 6 6 VAL H H 1 8.563 0.3 . 1 . . . . 6 V HN . 16944 1 45 . 1 1 6 6 VAL HA H 1 3.983 0.3 . 1 . . . . 6 V HA . 16944 1 46 . 1 1 6 6 VAL HB H 1 2.239 0.3 . 1 . . . . 6 V HB . 16944 1 47 . 1 1 6 6 VAL HG21 H 1 0.904 0.3 . 1 . . . . 6 V HG21 . 16944 1 48 . 1 1 6 6 VAL HG22 H 1 0.904 0.3 . 1 . . . . 6 V HG21 . 16944 1 49 . 1 1 6 6 VAL HG23 H 1 0.904 0.3 . 1 . . . . 6 V HG21 . 16944 1 50 . 1 1 6 6 VAL C C 13 175.544 0.5 . 1 . . . . 6 V C . 16944 1 51 . 1 1 6 6 VAL CA C 13 64.104 0.5 . 1 . . . . 6 V CA . 16944 1 52 . 1 1 6 6 VAL CB C 13 32.110 0.5 . 1 . . . . 6 V CB . 16944 1 53 . 1 1 6 6 VAL CG2 C 13 22.500 0.5 . 1 . . . . 6 V CG2 . 16944 1 54 . 1 1 6 6 VAL N N 15 125.503 0.5 . 1 . . . . 6 V N . 16944 1 55 . 1 1 7 7 ASN H H 1 9.279 0.3 . 1 . . . . 7 N HN . 16944 1 56 . 1 1 7 7 ASN HA H 1 5.103 0.3 . 1 . . . . 7 N HA . 16944 1 57 . 1 1 7 7 ASN HB2 H 1 2.331 0.3 . 2 . . . . 7 N HB1 . 16944 1 58 . 1 1 7 7 ASN HB3 H 1 2.857 0.3 . 2 . . . . 7 N HB2 . 16944 1 59 . 1 1 7 7 ASN C C 13 173.979 0.5 . 1 . . . . 7 N C . 16944 1 60 . 1 1 7 7 ASN CA C 13 52.221 0.5 . 1 . . . . 7 N CA . 16944 1 61 . 1 1 7 7 ASN CB C 13 39.327 0.5 . 1 . . . . 7 N CB . 16944 1 62 . 1 1 7 7 ASN N N 15 112.218 0.5 . 1 . . . . 7 N N . 16944 1 63 . 1 1 8 8 VAL H H 1 7.217 0.3 . 1 . . . . 8 V HN . 16944 1 64 . 1 1 8 8 VAL HA H 1 4.578 0.3 . 1 . . . . 8 V HA . 16944 1 65 . 1 1 8 8 VAL HB H 1 2.117 0.3 . 1 . . . . 8 V HB . 16944 1 66 . 1 1 8 8 VAL HG11 H 1 0.775 0.3 . 1 . . . . 8 V HG11 . 16944 1 67 . 1 1 8 8 VAL HG12 H 1 0.775 0.3 . 1 . . . . 8 V HG11 . 16944 1 68 . 1 1 8 8 VAL HG13 H 1 0.775 0.3 . 1 . . . . 8 V HG11 . 16944 1 69 . 1 1 8 8 VAL HG21 H 1 0.790 0.3 . 1 . . . . 8 V HG21 . 16944 1 70 . 1 1 8 8 VAL HG22 H 1 0.790 0.3 . 1 . . . . 8 V HG21 . 16944 1 71 . 1 1 8 8 VAL HG23 H 1 0.790 0.3 . 1 . . . . 8 V HG21 . 16944 1 72 . 1 1 8 8 VAL C C 13 174.966 0.5 . 1 . . . . 8 V C . 16944 1 73 . 1 1 8 8 VAL CA C 13 59.636 0.5 . 1 . . . . 8 V CA . 16944 1 74 . 1 1 8 8 VAL CB C 13 35.069 0.5 . 1 . . . . 8 V CB . 16944 1 75 . 1 1 8 8 VAL CG1 C 13 22.295 0.5 . 1 . . . . 8 V CG1 . 16944 1 76 . 1 1 8 8 VAL CG2 C 13 22.339 0.5 . 1 . . . . 8 V CG2 . 16944 1 77 . 1 1 8 8 VAL N N 15 112.213 0.5 . 1 . . . . 8 V N . 16944 1 78 . 1 1 9 9 SER H H 1 8.574 0.3 . 1 . . . . 9 S HN . 16944 1 79 . 1 1 9 9 SER HA H 1 4.407 0.3 . 1 . . . . 9 S HA . 16944 1 80 . 1 1 9 9 SER HB2 H 1 3.866 0.3 . 2 . . . . 9 S HB1 . 16944 1 81 . 1 1 9 9 SER HB3 H 1 3.918 0.3 . 2 . . . . 9 S HB2 . 16944 1 82 . 1 1 9 9 SER C C 13 175.034 0.5 . 1 . . . . 9 S C . 16944 1 83 . 1 1 9 9 SER CA C 13 59.677 0.5 . 1 . . . . 9 S CA . 16944 1 84 . 1 1 9 9 SER CB C 13 63.169 0.5 . 1 . . . . 9 S CB . 16944 1 85 . 1 1 9 9 SER N N 15 115.676 0.5 . 1 . . . . 9 S N . 16944 1 86 . 1 1 10 10 SER H H 1 7.487 0.3 . 1 . . . . 10 S HN . 16944 1 87 . 1 1 10 10 SER HA H 1 4.582 0.3 . 1 . . . . 10 S HA . 16944 1 88 . 1 1 10 10 SER HB2 H 1 3.943 0.3 . 2 . . . . 10 S HB2 . 16944 1 89 . 1 1 10 10 SER C C 13 173.066 0.5 . 1 . . . . 10 S C . 16944 1 90 . 1 1 10 10 SER CA C 13 57.238 0.5 . 1 . . . . 10 S CA . 16944 1 91 . 1 1 10 10 SER CB C 13 63.573 0.5 . 1 . . . . 10 S CB . 16944 1 92 . 1 1 10 10 SER N N 15 115.405 0.5 . 1 . . . . 10 S N . 16944 1 93 . 1 1 11 11 SER H H 1 8.301 0.3 . 1 . . . . 11 S HN . 16944 1 94 . 1 1 11 11 SER HA H 1 4.795 0.3 . 1 . . . . 11 S HA . 16944 1 95 . 1 1 11 11 SER HB2 H 1 3.631 0.3 . 2 . . . . 11 S HB2 . 16944 1 96 . 1 1 11 11 SER C C 13 172.088 0.5 . 1 . . . . 11 S C . 16944 1 97 . 1 1 11 11 SER CA C 13 57.967 0.5 . 1 . . . . 11 S CA . 16944 1 98 . 1 1 11 11 SER CB C 13 65.374 0.5 . 1 . . . . 11 S CB . 16944 1 99 . 1 1 11 11 SER N N 15 115.771 0.5 . 1 . . . . 11 S N . 16944 1 100 . 1 1 12 12 LEU H H 1 9.022 0.3 . 1 . . . . 12 L HN . 16944 1 101 . 1 1 12 12 LEU HA H 1 4.562 0.3 . 1 . . . . 12 L HA . 16944 1 102 . 1 1 12 12 LEU HB2 H 1 1.115 0.3 . 2 . . . . 12 L HB1 . 16944 1 103 . 1 1 12 12 LEU HB3 H 1 1.643 0.3 . 2 . . . . 12 L HB2 . 16944 1 104 . 1 1 12 12 LEU HD11 H 1 1.640 0.3 . 1 . . . . 12 L HD11 . 16944 1 105 . 1 1 12 12 LEU HD12 H 1 1.640 0.3 . 1 . . . . 12 L HD11 . 16944 1 106 . 1 1 12 12 LEU HD13 H 1 1.640 0.3 . 1 . . . . 12 L HD11 . 16944 1 107 . 1 1 12 12 LEU HD21 H 1 0.901 0.3 . 1 . . . . 12 L HD21 . 16944 1 108 . 1 1 12 12 LEU HD22 H 1 0.901 0.3 . 1 . . . . 12 L HD21 . 16944 1 109 . 1 1 12 12 LEU HD23 H 1 0.901 0.3 . 1 . . . . 12 L HD21 . 16944 1 110 . 1 1 12 12 LEU HG H 1 0.864 0.3 . 1 . . . . 12 L HG . 16944 1 111 . 1 1 12 12 LEU C C 13 175.455 0.5 . 1 . . . . 12 L C . 16944 1 112 . 1 1 12 12 LEU CA C 13 52.814 0.5 . 1 . . . . 12 L CA . 16944 1 113 . 1 1 12 12 LEU CB C 13 46.327 0.5 . 1 . . . . 12 L CB . 16944 1 114 . 1 1 12 12 LEU CD1 C 13 26.705 0.5 . 1 . . . . 12 L CD1 . 16944 1 115 . 1 1 12 12 LEU CD2 C 13 24.982 0.5 . 1 . . . . 12 L CD2 . 16944 1 116 . 1 1 12 12 LEU CG C 13 27.906 0.5 . 1 . . . . 12 L CG . 16944 1 117 . 1 1 12 12 LEU N N 15 123.648 0.5 . 1 . . . . 12 L N . 16944 1 118 . 1 1 13 13 ASN H H 1 8.667 0.3 . 1 . . . . 13 N HN . 16944 1 119 . 1 1 13 13 ASN HA H 1 4.870 0.3 . 1 . . . . 13 N HA . 16944 1 120 . 1 1 13 13 ASN HB2 H 1 2.414 0.3 . 2 . . . . 13 N HB1 . 16944 1 121 . 1 1 13 13 ASN HB3 H 1 2.820 0.3 . 2 . . . . 13 N HB2 . 16944 1 122 . 1 1 13 13 ASN C C 13 173.399 0.5 . 1 . . . . 13 N C . 16944 1 123 . 1 1 13 13 ASN CA C 13 53.454 0.5 . 1 . . . . 13 N CA . 16944 1 124 . 1 1 13 13 ASN CB C 13 39.385 0.5 . 1 . . . . 13 N CB . 16944 1 125 . 1 1 13 13 ASN N N 15 123.163 0.5 . 1 . . . . 13 N N . 16944 1 126 . 1 1 14 14 VAL H H 1 8.447 0.3 . 1 . . . . 14 V HN . 16944 1 127 . 1 1 14 14 VAL HA H 1 4.130 0.3 . 1 . . . . 14 V HA . 16944 1 128 . 1 1 14 14 VAL HB H 1 1.013 0.3 . 1 . . . . 14 V HB . 16944 1 129 . 1 1 14 14 VAL HG21 H 1 0.191 0.3 . 1 . . . . 14 V HG21 . 16944 1 130 . 1 1 14 14 VAL HG22 H 1 0.191 0.3 . 1 . . . . 14 V HG21 . 16944 1 131 . 1 1 14 14 VAL HG23 H 1 0.191 0.3 . 1 . . . . 14 V HG21 . 16944 1 132 . 1 1 14 14 VAL C C 13 175.784 0.5 . 1 . . . . 14 V C . 16944 1 133 . 1 1 14 14 VAL CA C 13 61.265 0.5 . 1 . . . . 14 V CA . 16944 1 134 . 1 1 14 14 VAL CB C 13 32.450 0.5 . 1 . . . . 14 V CB . 16944 1 135 . 1 1 14 14 VAL CG2 C 13 20.280 0.5 . 1 . . . . 14 V CG2 . 16944 1 136 . 1 1 14 14 VAL N N 15 122.174 0.5 . 1 . . . . 14 V N . 16944 1 137 . 1 1 15 15 ARG H H 1 9.470 0.3 . 1 . . . . 15 R HN . 16944 1 138 . 1 1 15 15 ARG HA H 1 5.373 0.3 . 1 . . . . 15 R HA . 16944 1 139 . 1 1 15 15 ARG HB2 H 1 1.658 0.3 . 2 . . . . 15 R HB1 . 16944 1 140 . 1 1 15 15 ARG HB3 H 1 2.276 0.3 . 2 . . . . 15 R HB2 . 16944 1 141 . 1 1 15 15 ARG HD2 H 1 3.105 0.3 . 2 . . . . 15 R HD2 . 16944 1 142 . 1 1 15 15 ARG HG2 H 1 1.455 0.3 . 2 . . . . 15 R HG1 . 16944 1 143 . 1 1 15 15 ARG HG3 H 1 1.685 0.3 . 2 . . . . 15 R HG2 . 16944 1 144 . 1 1 15 15 ARG C C 13 177.739 0.5 . 1 . . . . 15 R C . 16944 1 145 . 1 1 15 15 ARG CA C 13 54.391 0.5 . 1 . . . . 15 R CA . 16944 1 146 . 1 1 15 15 ARG CB C 13 32.784 0.5 . 1 . . . . 15 R CB . 16944 1 147 . 1 1 15 15 ARG CD C 13 43.303 0.5 . 1 . . . . 15 R CD . 16944 1 148 . 1 1 15 15 ARG CG C 13 28.606 0.5 . 1 . . . . 15 R CG . 16944 1 149 . 1 1 15 15 ARG N N 15 126.015 0.5 . 1 . . . . 15 R N . 16944 1 150 . 1 1 16 16 SER H H 1 8.740 0.3 . 1 . . . . 16 S HN . 16944 1 151 . 1 1 16 16 SER HA H 1 4.353 0.3 . 1 . . . . 16 S HA . 16944 1 152 . 1 1 16 16 SER HB2 H 1 3.862 0.3 . 2 . . . . 16 S HB1 . 16944 1 153 . 1 1 16 16 SER HB3 H 1 4.097 0.3 . 2 . . . . 16 S HB2 . 16944 1 154 . 1 1 16 16 SER C C 13 174.499 0.5 . 1 . . . . 16 S C . 16944 1 155 . 1 1 16 16 SER CA C 13 60.328 0.5 . 1 . . . . 16 S CA . 16944 1 156 . 1 1 16 16 SER CB C 13 63.884 0.5 . 1 . . . . 16 S CB . 16944 1 157 . 1 1 16 16 SER N N 15 113.879 0.5 . 1 . . . . 16 S N . 16944 1 158 . 1 1 17 17 SER H H 1 7.854 0.3 . 1 . . . . 17 S HN . 16944 1 159 . 1 1 17 17 SER HA H 1 4.149 0.3 . 1 . . . . 17 S HA . 16944 1 160 . 1 1 17 17 SER HB2 H 1 3.524 0.3 . 2 . . . . 17 S HB2 . 16944 1 161 . 1 1 17 17 SER C C 13 171.779 0.5 . 1 . . . . 17 S C . 16944 1 162 . 1 1 17 17 SER CA C 13 57.010 0.5 . 1 . . . . 17 S CA . 16944 1 163 . 1 1 17 17 SER CB C 13 65.271 0.5 . 1 . . . . 17 S CB . 16944 1 164 . 1 1 17 17 SER N N 15 114.920 0.5 . 1 . . . . 17 S N . 16944 1 165 . 1 1 18 18 ALA H H 1 7.363 0.3 . 1 . . . . 18 A HN . 16944 1 166 . 1 1 18 18 ALA HA H 1 2.627 0.3 . 1 . . . . 18 A HA . 16944 1 167 . 1 1 18 18 ALA HB1 H 1 0.683 0.3 . 1 . . . . 18 A HB1 . 16944 1 168 . 1 1 18 18 ALA HB2 H 1 0.683 0.3 . 1 . . . . 18 A HB1 . 16944 1 169 . 1 1 18 18 ALA HB3 H 1 0.683 0.3 . 1 . . . . 18 A HB1 . 16944 1 170 . 1 1 18 18 ALA C C 13 175.743 0.5 . 1 . . . . 18 A C . 16944 1 171 . 1 1 18 18 ALA CA C 13 50.142 0.5 . 1 . . . . 18 A CA . 16944 1 172 . 1 1 18 18 ALA CB C 13 16.335 0.5 . 1 . . . . 18 A CB . 16944 1 173 . 1 1 18 18 ALA N N 15 122.755 0.5 . 1 . . . . 18 A N . 16944 1 174 . 1 1 19 19 SER H H 1 7.536 0.3 . 1 . . . . 19 S HN . 16944 1 175 . 1 1 19 19 SER HA H 1 4.542 0.3 . 1 . . . . 19 S HA . 16944 1 176 . 1 1 19 19 SER HB2 H 1 3.144 0.3 . 2 . . . . 19 S HB1 . 16944 1 177 . 1 1 19 19 SER HB3 H 1 3.770 0.3 . 2 . . . . 19 S HB2 . 16944 1 178 . 1 1 19 19 SER C C 13 175.826 0.5 . 1 . . . . 19 S C . 16944 1 179 . 1 1 19 19 SER CA C 13 55.907 0.5 . 1 . . . . 19 S CA . 16944 1 180 . 1 1 19 19 SER CB C 13 64.517 0.5 . 1 . . . . 19 S CB . 16944 1 181 . 1 1 19 19 SER N N 15 115.843 0.5 . 1 . . . . 19 S N . 16944 1 182 . 1 1 20 20 THR H H 1 9.121 0.3 . 1 . . . . 20 T HN . 16944 1 183 . 1 1 20 20 THR HA H 1 4.051 0.3 . 1 . . . . 20 T HA . 16944 1 184 . 1 1 20 20 THR HB H 1 4.483 0.3 . 1 . . . . 20 T HB . 16944 1 185 . 1 1 20 20 THR HG21 H 1 1.455 0.3 . 1 . . . . 20 T HG21 . 16944 1 186 . 1 1 20 20 THR HG22 H 1 1.455 0.3 . 1 . . . . 20 T HG21 . 16944 1 187 . 1 1 20 20 THR HG23 H 1 1.455 0.3 . 1 . . . . 20 T HG21 . 16944 1 188 . 1 1 20 20 THR C C 13 174.361 0.5 . 1 . . . . 20 T C . 16944 1 189 . 1 1 20 20 THR CA C 13 64.227 0.5 . 1 . . . . 20 T CA . 16944 1 190 . 1 1 20 20 THR CB C 13 68.620 0.5 . 1 . . . . 20 T CB . 16944 1 191 . 1 1 20 20 THR CG2 C 13 22.628 0.5 . 1 . . . . 20 T CG2 . 16944 1 192 . 1 1 20 20 THR N N 15 118.856 0.5 . 1 . . . . 20 T N . 16944 1 193 . 1 1 21 21 SER H H 1 8.033 0.3 . 1 . . . . 21 S HN . 16944 1 194 . 1 1 21 21 SER HA H 1 4.581 0.3 . 1 . . . . 21 S HA . 16944 1 195 . 1 1 21 21 SER HB2 H 1 3.861 0.3 . 2 . . . . 21 S HB2 . 16944 1 196 . 1 1 21 21 SER C C 13 174.396 0.5 . 1 . . . . 21 S C . 16944 1 197 . 1 1 21 21 SER CA C 13 57.626 0.5 . 1 . . . . 21 S CA . 16944 1 198 . 1 1 21 21 SER CB C 13 63.619 0.5 . 1 . . . . 21 S CB . 16944 1 199 . 1 1 21 21 SER N N 15 113.854 0.5 . 1 . . . . 21 S N . 16944 1 200 . 1 1 22 22 SER H H 1 7.166 0.3 . 1 . . . . 22 S HN . 16944 1 201 . 1 1 22 22 SER HA H 1 4.275 0.3 . 1 . . . . 22 S HA . 16944 1 202 . 1 1 22 22 SER HB2 H 1 3.750 0.3 . 2 . . . . 22 S HB1 . 16944 1 203 . 1 1 22 22 SER HB3 H 1 3.852 0.3 . 2 . . . . 22 S HB2 . 16944 1 204 . 1 1 22 22 SER C C 13 173.454 0.5 . 1 . . . . 22 S C . 16944 1 205 . 1 1 22 22 SER CA C 13 57.998 0.5 . 1 . . . . 22 S CA . 16944 1 206 . 1 1 22 22 SER CB C 13 64.980 0.5 . 1 . . . . 22 S CB . 16944 1 207 . 1 1 22 22 SER N N 15 116.810 0.5 . 1 . . . . 22 S N . 16944 1 208 . 1 1 23 23 LYS H H 1 8.087 0.3 . 1 . . . . 23 K HN . 16944 1 209 . 1 1 23 23 LYS HA H 1 4.143 0.3 . 1 . . . . 23 K HA . 16944 1 210 . 1 1 23 23 LYS HB2 H 1 1.761 0.3 . 2 . . . . 23 K HB2 . 16944 1 211 . 1 1 23 23 LYS HD2 H 1 1.648 0.3 . 2 . . . . 23 K HD2 . 16944 1 212 . 1 1 23 23 LYS HE2 H 1 3.441 0.3 . 2 . . . . 23 K HE1 . 16944 1 213 . 1 1 23 23 LYS HE3 H 1 2.957 0.3 . 2 . . . . 23 K HE2 . 16944 1 214 . 1 1 23 23 LYS HG2 H 1 1.398 0.3 . 2 . . . . 23 K HG2 . 16944 1 215 . 1 1 23 23 LYS C C 13 176.179 0.5 . 1 . . . . 23 K C . 16944 1 216 . 1 1 23 23 LYS CA C 13 57.060 0.5 . 1 . . . . 23 K CA . 16944 1 217 . 1 1 23 23 LYS CB C 13 33.583 0.5 . 1 . . . . 23 K CB . 16944 1 218 . 1 1 23 23 LYS CD C 13 29.278 0.5 . 1 . . . . 23 K CD . 16944 1 219 . 1 1 23 23 LYS CE C 13 42.178 0.5 . 1 . . . . 23 K CE . 16944 1 220 . 1 1 23 23 LYS CG C 13 24.733 0.5 . 1 . . . . 23 K CG . 16944 1 221 . 1 1 23 23 LYS N N 15 121.112 0.5 . 1 . . . . 23 K N . 16944 1 222 . 1 1 24 24 VAL H H 1 8.555 0.3 . 1 . . . . 24 V HN . 16944 1 223 . 1 1 24 24 VAL HA H 1 4.287 0.3 . 1 . . . . 24 V HA . 16944 1 224 . 1 1 24 24 VAL HB H 1 1.986 0.3 . 1 . . . . 24 V HB . 16944 1 225 . 1 1 24 24 VAL HG11 H 1 0.982 0.3 . 1 . . . . 24 V HG11 . 16944 1 226 . 1 1 24 24 VAL HG12 H 1 0.982 0.3 . 1 . . . . 24 V HG11 . 16944 1 227 . 1 1 24 24 VAL HG13 H 1 0.982 0.3 . 1 . . . . 24 V HG11 . 16944 1 228 . 1 1 24 24 VAL HG21 H 1 0.995 0.3 . 1 . . . . 24 V HG21 . 16944 1 229 . 1 1 24 24 VAL HG22 H 1 0.995 0.3 . 1 . . . . 24 V HG21 . 16944 1 230 . 1 1 24 24 VAL HG23 H 1 0.995 0.3 . 1 . . . . 24 V HG21 . 16944 1 231 . 1 1 24 24 VAL C C 13 177.471 0.5 . 1 . . . . 24 V C . 16944 1 232 . 1 1 24 24 VAL CA C 13 63.273 0.5 . 1 . . . . 24 V CA . 16944 1 233 . 1 1 24 24 VAL CB C 13 32.052 0.5 . 1 . . . . 24 V CB . 16944 1 234 . 1 1 24 24 VAL CG1 C 13 21.815 0.5 . 1 . . . . 24 V CG1 . 16944 1 235 . 1 1 24 24 VAL CG2 C 13 21.866 0.5 . 1 . . . . 24 V CG2 . 16944 1 236 . 1 1 24 24 VAL N N 15 123.902 0.5 . 1 . . . . 24 V N . 16944 1 237 . 1 1 25 25 ILE H H 1 8.976 0.3 . 1 . . . . 25 I HN . 16944 1 238 . 1 1 25 25 ILE HA H 1 4.597 0.3 . 1 . . . . 25 I HA . 16944 1 239 . 1 1 25 25 ILE HB H 1 2.189 0.3 . 1 . . . . 25 I HB . 16944 1 240 . 1 1 25 25 ILE HG12 H 1 0.574 0.3 . 2 . . . . 25 I HG11 . 16944 1 241 . 1 1 25 25 ILE HG13 H 1 0.835 0.3 . 2 . . . . 25 I HG12 . 16944 1 242 . 1 1 25 25 ILE HG21 H 1 0.903 0.3 . 1 . . . . 25 I HG21 . 16944 1 243 . 1 1 25 25 ILE HG22 H 1 0.903 0.3 . 1 . . . . 25 I HG21 . 16944 1 244 . 1 1 25 25 ILE HG23 H 1 0.903 0.3 . 1 . . . . 25 I HG21 . 16944 1 245 . 1 1 25 25 ILE C C 13 175.175 0.5 . 1 . . . . 25 I C . 16944 1 246 . 1 1 25 25 ILE CA C 13 60.888 0.5 . 1 . . . . 25 I CA . 16944 1 247 . 1 1 25 25 ILE CB C 13 38.944 0.5 . 1 . . . . 25 I CB . 16944 1 248 . 1 1 25 25 ILE CG1 C 13 26.152 0.5 . 1 . . . . 25 I CG1 . 16944 1 249 . 1 1 25 25 ILE CG2 C 13 18.246 0.5 . 1 . . . . 25 I CG2 . 16944 1 250 . 1 1 25 25 ILE N N 15 121.083 0.5 . 1 . . . . 25 I N . 16944 1 251 . 1 1 26 26 GLY H H 1 7.552 0.3 . 1 . . . . 26 G HN . 16944 1 252 . 1 1 26 26 GLY HA2 H 1 4.049 0.3 . 2 . . . . 26 G HA1 . 16944 1 253 . 1 1 26 26 GLY HA3 H 1 4.460 0.3 . 2 . . . . 26 G HA2 . 16944 1 254 . 1 1 26 26 GLY C C 13 170.833 0.5 . 1 . . . . 26 G C . 16944 1 255 . 1 1 26 26 GLY CA C 13 45.134 0.5 . 1 . . . . 26 G CA . 16944 1 256 . 1 1 26 26 GLY N N 15 109.425 0.5 . 1 . . . . 26 G N . 16944 1 257 . 1 1 27 27 SER H H 1 8.087 0.3 . 1 . . . . 27 S HN . 16944 1 258 . 1 1 27 27 SER HA H 1 5.353 0.3 . 1 . . . . 27 S HA . 16944 1 259 . 1 1 27 27 SER HB2 H 1 3.549 0.3 . 2 . . . . 27 S HB1 . 16944 1 260 . 1 1 27 27 SER HB3 H 1 3.702 0.3 . 2 . . . . 27 S HB2 . 16944 1 261 . 1 1 27 27 SER C C 13 173.282 0.5 . 1 . . . . 27 S C . 16944 1 262 . 1 1 27 27 SER CA C 13 57.045 0.5 . 1 . . . . 27 S CA . 16944 1 263 . 1 1 27 27 SER CB C 13 65.886 0.5 . 1 . . . . 27 S CB . 16944 1 264 . 1 1 27 27 SER N N 15 112.448 0.5 . 1 . . . . 27 S N . 16944 1 265 . 1 1 28 28 LEU H H 1 8.968 0.3 . 1 . . . . 28 L HN . 16944 1 266 . 1 1 28 28 LEU HA H 1 4.890 0.3 . 1 . . . . 28 L HA . 16944 1 267 . 1 1 28 28 LEU HB2 H 1 1.367 0.3 . 2 . . . . 28 L HB1 . 16944 1 268 . 1 1 28 28 LEU HB3 H 1 1.546 0.3 . 2 . . . . 28 L HB2 . 16944 1 269 . 1 1 28 28 LEU HD11 H 1 0.639 0.3 . 1 . . . . 28 L HD11 . 16944 1 270 . 1 1 28 28 LEU HD12 H 1 0.639 0.3 . 1 . . . . 28 L HD11 . 16944 1 271 . 1 1 28 28 LEU HD13 H 1 0.639 0.3 . 1 . . . . 28 L HD11 . 16944 1 272 . 1 1 28 28 LEU HD21 H 1 0.658 0.3 . 1 . . . . 28 L HD21 . 16944 1 273 . 1 1 28 28 LEU HD22 H 1 0.658 0.3 . 1 . . . . 28 L HD21 . 16944 1 274 . 1 1 28 28 LEU HD23 H 1 0.658 0.3 . 1 . . . . 28 L HD21 . 16944 1 275 . 1 1 28 28 LEU HG H 1 1.049 0.3 . 1 . . . . 28 L HG . 16944 1 276 . 1 1 28 28 LEU C C 13 176.130 0.5 . 1 . . . . 28 L C . 16944 1 277 . 1 1 28 28 LEU CA C 13 53.009 0.5 . 1 . . . . 28 L CA . 16944 1 278 . 1 1 28 28 LEU CB C 13 46.598 0.5 . 1 . . . . 28 L CB . 16944 1 279 . 1 1 28 28 LEU CD1 C 13 27.021 0.5 . 1 . . . . 28 L CD1 . 16944 1 280 . 1 1 28 28 LEU CD2 C 13 27.018 0.5 . 1 . . . . 28 L CD2 . 16944 1 281 . 1 1 28 28 LEU CG C 13 23.856 0.5 . 1 . . . . 28 L CG . 16944 1 282 . 1 1 28 28 LEU N N 15 122.987 0.5 . 1 . . . . 28 L N . 16944 1 283 . 1 1 29 29 SER H H 1 8.543 0.3 . 1 . . . . 29 S HN . 16944 1 284 . 1 1 29 29 SER HA H 1 4.508 0.3 . 1 . . . . 29 S HA . 16944 1 285 . 1 1 29 29 SER HB2 H 1 3.837 0.3 . 2 . . . . 29 S HB2 . 16944 1 286 . 1 1 29 29 SER C C 13 175.700 0.5 . 1 . . . . 29 S C . 16944 1 287 . 1 1 29 29 SER CA C 13 57.971 0.5 . 1 . . . . 29 S CA . 16944 1 288 . 1 1 29 29 SER CB C 13 64.209 0.5 . 1 . . . . 29 S CB . 16944 1 289 . 1 1 29 29 SER N N 15 116.444 0.5 . 1 . . . . 29 S N . 16944 1 290 . 1 1 30 30 GLY H H 1 8.422 0.3 . 1 . . . . 30 G HN . 16944 1 291 . 1 1 30 30 GLY HA2 H 1 3.715 0.3 . 2 . . . . 30 G HA1 . 16944 1 292 . 1 1 30 30 GLY HA3 H 1 3.902 0.3 . 2 . . . . 30 G HA2 . 16944 1 293 . 1 1 30 30 GLY C C 13 173.992 0.5 . 1 . . . . 30 G C . 16944 1 294 . 1 1 30 30 GLY CA C 13 47.309 0.5 . 1 . . . . 30 G CA . 16944 1 295 . 1 1 30 30 GLY N N 15 110.088 0.5 . 1 . . . . 30 G N . 16944 1 296 . 1 1 31 31 ASN H H 1 9.032 0.3 . 1 . . . . 31 N HN . 16944 1 297 . 1 1 31 31 ASN HA H 1 4.338 0.3 . 1 . . . . 31 N HA . 16944 1 298 . 1 1 31 31 ASN HB2 H 1 3.058 0.3 . 2 . . . . 31 N HB2 . 16944 1 299 . 1 1 31 31 ASN C C 13 174.478 0.5 . 1 . . . . 31 N C . 16944 1 300 . 1 1 31 31 ASN CA C 13 55.198 0.5 . 1 . . . . 31 N CA . 16944 1 301 . 1 1 31 31 ASN CB C 13 37.737 0.5 . 1 . . . . 31 N CB . 16944 1 302 . 1 1 31 31 ASN N N 15 116.781 0.5 . 1 . . . . 31 N N . 16944 1 303 . 1 1 32 32 THR H H 1 7.393 0.3 . 1 . . . . 32 T HN . 16944 1 304 . 1 1 32 32 THR HA H 1 4.177 0.3 . 1 . . . . 32 T HA . 16944 1 305 . 1 1 32 32 THR HB H 1 4.001 0.3 . 1 . . . . 32 T HB . 16944 1 306 . 1 1 32 32 THR HG21 H 1 1.316 0.3 . 1 . . . . 32 T HG21 . 16944 1 307 . 1 1 32 32 THR HG22 H 1 1.316 0.3 . 1 . . . . 32 T HG21 . 16944 1 308 . 1 1 32 32 THR HG23 H 1 1.316 0.3 . 1 . . . . 32 T HG21 . 16944 1 309 . 1 1 32 32 THR C C 13 173.045 0.5 . 1 . . . . 32 T C . 16944 1 310 . 1 1 32 32 THR CA C 13 63.974 0.5 . 1 . . . . 32 T CA . 16944 1 311 . 1 1 32 32 THR CB C 13 69.926 0.5 . 1 . . . . 32 T CB . 16944 1 312 . 1 1 32 32 THR CG2 C 13 21.885 0.5 . 1 . . . . 32 T CG2 . 16944 1 313 . 1 1 32 32 THR N N 15 114.977 0.5 . 1 . . . . 32 T N . 16944 1 314 . 1 1 33 33 LYS H H 1 8.648 0.3 . 1 . . . . 33 K HN . 16944 1 315 . 1 1 33 33 LYS HA H 1 5.078 0.3 . 1 . . . . 33 K HA . 16944 1 316 . 1 1 33 33 LYS HB2 H 1 1.737 0.3 . 2 . . . . 33 K HB2 . 16944 1 317 . 1 1 33 33 LYS HD2 H 1 1.574 0.3 . 2 . . . . 33 K HD2 . 16944 1 318 . 1 1 33 33 LYS HE2 H 1 2.827 0.3 . 2 . . . . 33 K HE2 . 16944 1 319 . 1 1 33 33 LYS HG2 H 1 1.270 0.3 . 2 . . . . 33 K HG1 . 16944 1 320 . 1 1 33 33 LYS HG3 H 1 1.476 0.3 . 2 . . . . 33 K HG2 . 16944 1 321 . 1 1 33 33 LYS C C 13 176.544 0.5 . 1 . . . . 33 K C . 16944 1 322 . 1 1 33 33 LYS CA C 13 56.024 0.5 . 1 . . . . 33 K CA . 16944 1 323 . 1 1 33 33 LYS CB C 13 33.443 0.5 . 1 . . . . 33 K CB . 16944 1 324 . 1 1 33 33 LYS CD C 13 29.401 0.5 . 1 . . . . 33 K CD . 16944 1 325 . 1 1 33 33 LYS CE C 13 42.053 0.5 . 1 . . . . 33 K CE . 16944 1 326 . 1 1 33 33 LYS CG C 13 25.262 0.5 . 1 . . . . 33 K CG . 16944 1 327 . 1 1 33 33 LYS N N 15 126.509 0.5 . 1 . . . . 33 K N . 16944 1 328 . 1 1 34 34 VAL H H 1 8.936 0.3 . 1 . . . . 34 V HN . 16944 1 329 . 1 1 34 34 VAL HA H 1 4.779 0.3 . 1 . . . . 34 V HA . 16944 1 330 . 1 1 34 34 VAL HB H 1 1.938 0.3 . 1 . . . . 34 V HB . 16944 1 331 . 1 1 34 34 VAL HG11 H 1 0.500 0.3 . 1 . . . . 34 V HG11 . 16944 1 332 . 1 1 34 34 VAL HG12 H 1 0.500 0.3 . 1 . . . . 34 V HG11 . 16944 1 333 . 1 1 34 34 VAL HG13 H 1 0.500 0.3 . 1 . . . . 34 V HG11 . 16944 1 334 . 1 1 34 34 VAL HG21 H 1 0.760 0.3 . 1 . . . . 34 V HG21 . 16944 1 335 . 1 1 34 34 VAL HG22 H 1 0.760 0.3 . 1 . . . . 34 V HG21 . 16944 1 336 . 1 1 34 34 VAL HG23 H 1 0.760 0.3 . 1 . . . . 34 V HG21 . 16944 1 337 . 1 1 34 34 VAL C C 13 173.890 0.5 . 1 . . . . 34 V C . 16944 1 338 . 1 1 34 34 VAL CA C 13 58.463 0.5 . 1 . . . . 34 V CA . 16944 1 339 . 1 1 34 34 VAL CB C 13 33.836 0.5 . 1 . . . . 34 V CB . 16944 1 340 . 1 1 34 34 VAL CG1 C 13 18.257 0.5 . 1 . . . . 34 V CG1 . 16944 1 341 . 1 1 34 34 VAL CG2 C 13 22.878 0.5 . 1 . . . . 34 V CG2 . 16944 1 342 . 1 1 34 34 VAL N N 15 116.760 0.5 . 1 . . . . 34 V N . 16944 1 343 . 1 1 35 35 THR H H 1 8.086 0.3 . 1 . . . . 35 T HN . 16944 1 344 . 1 1 35 35 THR HA H 1 4.454 0.3 . 1 . . . . 35 T HA . 16944 1 345 . 1 1 35 35 THR HB H 1 3.964 0.3 . 1 . . . . 35 T HB . 16944 1 346 . 1 1 35 35 THR HG21 H 1 1.071 0.3 . 1 . . . . 35 T HG21 . 16944 1 347 . 1 1 35 35 THR HG22 H 1 1.071 0.3 . 1 . . . . 35 T HG21 . 16944 1 348 . 1 1 35 35 THR HG23 H 1 1.071 0.3 . 1 . . . . 35 T HG21 . 16944 1 349 . 1 1 35 35 THR C C 13 173.645 0.5 . 1 . . . . 35 T C . 16944 1 350 . 1 1 35 35 THR CA C 13 62.586 0.5 . 1 . . . . 35 T CA . 16944 1 351 . 1 1 35 35 THR CB C 13 69.461 0.5 . 1 . . . . 35 T CB . 16944 1 352 . 1 1 35 35 THR CG2 C 13 22.091 0.5 . 1 . . . . 35 T CG2 . 16944 1 353 . 1 1 35 35 THR N N 15 125.318 0.5 . 1 . . . . 35 T N . 16944 1 354 . 1 1 36 36 ILE H H 1 8.728 0.3 . 1 . . . . 36 I HN . 16944 1 355 . 1 1 36 36 ILE HA H 1 4.147 0.3 . 1 . . . . 36 I HA . 16944 1 356 . 1 1 36 36 ILE HB H 1 1.331 0.3 . 1 . . . . 36 I HB . 16944 1 357 . 1 1 36 36 ILE HD11 H 1 -0.116 0.3 . 1 . . . . 36 I HD11 . 16944 1 358 . 1 1 36 36 ILE HD12 H 1 -0.116 0.3 . 1 . . . . 36 I HD11 . 16944 1 359 . 1 1 36 36 ILE HD13 H 1 -0.116 0.3 . 1 . . . . 36 I HD11 . 16944 1 360 . 1 1 36 36 ILE HG12 H 1 0.708 0.3 . 2 . . . . 36 I HG11 . 16944 1 361 . 1 1 36 36 ILE HG13 H 1 0.176 0.3 . 2 . . . . 36 I HG12 . 16944 1 362 . 1 1 36 36 ILE HG21 H 1 0.727 0.3 . 1 . . . . 36 I HG21 . 16944 1 363 . 1 1 36 36 ILE HG22 H 1 0.727 0.3 . 1 . . . . 36 I HG21 . 16944 1 364 . 1 1 36 36 ILE HG23 H 1 0.727 0.3 . 1 . . . . 36 I HG21 . 16944 1 365 . 1 1 36 36 ILE C C 13 176.122 0.5 . 1 . . . . 36 I C . 16944 1 366 . 1 1 36 36 ILE CA C 13 61.602 0.5 . 1 . . . . 36 I CA . 16944 1 367 . 1 1 36 36 ILE CB C 13 39.455 0.5 . 1 . . . . 36 I CB . 16944 1 368 . 1 1 36 36 ILE CD1 C 13 12.960 0.5 . 1 . . . . 36 I CD1 . 16944 1 369 . 1 1 36 36 ILE CG1 C 13 22.810 0.5 . 1 . . . . 36 I CG1 . 16944 1 370 . 1 1 36 36 ILE CG2 C 13 17.716 0.5 . 1 . . . . 36 I CG2 . 16944 1 371 . 1 1 36 36 ILE N N 15 127.947 0.5 . 1 . . . . 36 I N . 16944 1 372 . 1 1 37 37 VAL H H 1 9.0648 0.3 . 1 . . . . 37 V HN . 16944 1 373 . 1 1 37 37 VAL HA H 1 4.401 0.3 . 1 . . . . 37 V HA . 16944 1 374 . 1 1 37 37 VAL HB H 1 2.269 0.3 . 1 . . . . 37 V HB . 16944 1 375 . 1 1 37 37 VAL HG11 H 1 0.867 0.3 . 1 . . . . 37 V HG11 . 16944 1 376 . 1 1 37 37 VAL HG12 H 1 0.867 0.3 . 1 . . . . 37 V HG11 . 16944 1 377 . 1 1 37 37 VAL HG13 H 1 0.867 0.3 . 1 . . . . 37 V HG11 . 16944 1 378 . 1 1 37 37 VAL HG21 H 1 0.885 0.3 . 1 . . . . 37 V HG21 . 16944 1 379 . 1 1 37 37 VAL HG22 H 1 0.885 0.3 . 1 . . . . 37 V HG21 . 16944 1 380 . 1 1 37 37 VAL HG23 H 1 0.885 0.3 . 1 . . . . 37 V HG21 . 16944 1 381 . 1 1 37 37 VAL C C 13 175.649 0.5 . 1 . . . . 37 V C . 16944 1 382 . 1 1 37 37 VAL CA C 13 59.576 0.5 . 1 . . . . 37 V CA . 16944 1 383 . 1 1 37 37 VAL CB C 13 31.833 0.5 . 1 . . . . 37 V CB . 16944 1 384 . 1 1 37 37 VAL CG1 C 13 21.825 0.5 . 1 . . . . 37 V CG1 . 16944 1 385 . 1 1 37 37 VAL CG2 C 13 21.879 0.5 . 1 . . . . 37 V CG2 . 16944 1 386 . 1 1 37 37 VAL N N 15 120.529 0.5 . 1 . . . . 37 V N . 16944 1 387 . 1 1 38 38 GLY H H 1 7.842 0.3 . 1 . . . . 38 G HN . 16944 1 388 . 1 1 38 38 GLY HA2 H 1 4.230 0.3 . 2 . . . . 38 G HA2 . 16944 1 389 . 1 1 38 38 GLY C C 13 171.162 0.5 . 1 . . . . 38 G C . 16944 1 390 . 1 1 38 38 GLY CA C 13 45.530 0.5 . 1 . . . . 38 G CA . 16944 1 391 . 1 1 38 38 GLY N N 15 109.315 0.5 . 1 . . . . 38 G N . 16944 1 392 . 1 1 39 39 GLU H H 1 8.714 0.3 . 1 . . . . 39 E HN . 16944 1 393 . 1 1 39 39 GLU HA H 1 5.144 0.3 . 1 . . . . 39 E HA . 16944 1 394 . 1 1 39 39 GLU HB2 H 1 2.167 0.3 . 2 . . . . 39 E HB1 . 16944 1 395 . 1 1 39 39 GLU HB3 H 1 2.226 0.3 . 2 . . . . 39 E HB2 . 16944 1 396 . 1 1 39 39 GLU HG2 H 1 2.026 0.3 . 2 . . . . 39 E HG2 . 16944 1 397 . 1 1 39 39 GLU C C 13 174.473 0.5 . 1 . . . . 39 E C . 16944 1 398 . 1 1 39 39 GLU CA C 13 55.752 0.5 . 1 . . . . 39 E CA . 16944 1 399 . 1 1 39 39 GLU CB C 13 33.252 0.5 . 1 . . . . 39 E CB . 16944 1 400 . 1 1 39 39 GLU CG C 13 35.395 0.5 . 1 . . . . 39 E CG . 16944 1 401 . 1 1 39 39 GLU N N 15 119.295 0.5 . 1 . . . . 39 E N . 16944 1 402 . 1 1 40 40 GLU H H 1 8.834 0.3 . 1 . . . . 40 E HN . 16944 1 403 . 1 1 40 40 GLU HA H 1 4.431 0.3 . 1 . . . . 40 E HA . 16944 1 404 . 1 1 40 40 GLU HB2 H 1 1.927 0.3 . 2 . . . . 40 E HB2 . 16944 1 405 . 1 1 40 40 GLU HG2 H 1 2.177 0.3 . 2 . . . . 40 E HG2 . 16944 1 406 . 1 1 40 40 GLU C C 13 175.046 0.5 . 1 . . . . 40 E C . 16944 1 407 . 1 1 40 40 GLU CA C 13 56.194 0.5 . 1 . . . . 40 E CA . 16944 1 408 . 1 1 40 40 GLU CB C 13 32.669 0.5 . 1 . . . . 40 E CB . 16944 1 409 . 1 1 40 40 GLU CG C 13 36.374 0.5 . 1 . . . . 40 E CG . 16944 1 410 . 1 1 40 40 GLU N N 15 124.438 0.5 . 1 . . . . 40 E N . 16944 1 411 . 1 1 41 41 GLY H H 1 8.936 0.3 . 1 . . . . 41 G HN . 16944 1 412 . 1 1 41 41 GLY HA2 H 1 3.681 0.3 . 2 . . . . 41 G HA1 . 16944 1 413 . 1 1 41 41 GLY HA3 H 1 4.034 0.3 . 2 . . . . 41 G HA2 . 16944 1 414 . 1 1 41 41 GLY C C 13 174.811 0.5 . 1 . . . . 41 G C . 16944 1 415 . 1 1 41 41 GLY CA C 13 47.210 0.5 . 1 . . . . 41 G CA . 16944 1 416 . 1 1 41 41 GLY N N 15 115.410 0.5 . 1 . . . . 41 G N . 16944 1 417 . 1 1 42 42 ALA H H 1 8.891 0.3 . 1 . . . . 42 A HN . 16944 1 418 . 1 1 42 42 ALA HA H 1 4.303 0.3 . 1 . . . . 42 A HA . 16944 1 419 . 1 1 42 42 ALA HB1 H 1 1.131 0.3 . 1 . . . . 42 A HB1 . 16944 1 420 . 1 1 42 42 ALA HB2 H 1 1.131 0.3 . 1 . . . . 42 A HB1 . 16944 1 421 . 1 1 42 42 ALA HB3 H 1 1.131 0.3 . 1 . . . . 42 A HB1 . 16944 1 422 . 1 1 42 42 ALA C C 13 176.026 0.5 . 1 . . . . 42 A C . 16944 1 423 . 1 1 42 42 ALA CA C 13 51.709 0.5 . 1 . . . . 42 A CA . 16944 1 424 . 1 1 42 42 ALA CB C 13 18.171 0.5 . 1 . . . . 42 A CB . 16944 1 425 . 1 1 42 42 ALA N N 15 129.311 0.5 . 1 . . . . 42 A N . 16944 1 426 . 1 1 43 43 PHE H H 1 8.364 0.3 . 1 . . . . 43 F HN . 16944 1 427 . 1 1 43 43 PHE HA H 1 4.951 0.3 . 1 . . . . 43 F HA . 16944 1 428 . 1 1 43 43 PHE HB2 H 1 3.032 0.3 . 2 . . . . 43 F HB1 . 16944 1 429 . 1 1 43 43 PHE HB3 H 1 3.178 0.3 . 2 . . . . 43 F HB2 . 16944 1 430 . 1 1 43 43 PHE HD1 H 1 6.977 0.3 . 3 . . . . 43 F HD1 . 16944 1 431 . 1 1 43 43 PHE HD2 H 1 7.234 0.3 . 3 . . . . 43 F HD2 . 16944 1 432 . 1 1 43 43 PHE C C 13 175.743 0.5 . 1 . . . . 43 F C . 16944 1 433 . 1 1 43 43 PHE CA C 13 57.886 0.5 . 1 . . . . 43 F CA . 16944 1 434 . 1 1 43 43 PHE CB C 13 42.881 0.5 . 1 . . . . 43 F CB . 16944 1 435 . 1 1 43 43 PHE CD1 C 13 128.183 0.5 . 3 . . . . 43 F CD1 . 16944 1 436 . 1 1 43 43 PHE CD2 C 13 127.654 0.5 . 3 . . . . 43 F CD2 . 16944 1 437 . 1 1 43 43 PHE N N 15 117.702 0.5 . 1 . . . . 43 F N . 16944 1 438 . 1 1 44 44 TYR H H 1 9.423 0.3 . 1 . . . . 44 Y HN . 16944 1 439 . 1 1 44 44 TYR HA H 1 5.233 0.3 . 1 . . . . 44 Y HA . 16944 1 440 . 1 1 44 44 TYR HB2 H 1 2.509 0.3 . 2 . . . . 44 Y HB1 . 16944 1 441 . 1 1 44 44 TYR HB3 H 1 2.953 0.3 . 2 . . . . 44 Y HB2 . 16944 1 442 . 1 1 44 44 TYR C C 13 174.776 0.5 . 1 . . . . 44 Y C . 16944 1 443 . 1 1 44 44 TYR CA C 13 56.841 0.5 . 1 . . . . 44 Y CA . 16944 1 444 . 1 1 44 44 TYR CB C 13 40.245 0.5 . 1 . . . . 44 Y CB . 16944 1 445 . 1 1 44 44 TYR N N 15 117.734 0.5 . 1 . . . . 44 Y N . 16944 1 446 . 1 1 45 45 LYS H H 1 8.579 0.3 . 1 . . . . 45 K HN . 16944 1 447 . 1 1 45 45 LYS HA H 1 4.249 0.3 . 1 . . . . 45 K HA . 16944 1 448 . 1 1 45 45 LYS HB2 H 1 1.290 0.3 . 2 . . . . 45 K HB2 . 16944 1 449 . 1 1 45 45 LYS HD2 H 1 1.021 0.3 . 2 . . . . 45 K HD1 . 16944 1 450 . 1 1 45 45 LYS HD3 H 1 1.402 0.3 . 2 . . . . 45 K HD2 . 16944 1 451 . 1 1 45 45 LYS HE2 H 1 2.000 0.3 . 2 . . . . 45 K HE1 . 16944 1 452 . 1 1 45 45 LYS HE3 H 1 2.358 0.3 . 2 . . . . 45 K HE2 . 16944 1 453 . 1 1 45 45 LYS HG2 H 1 0.373 0.3 . 2 . . . . 45 K HG1 . 16944 1 454 . 1 1 45 45 LYS HG3 H 1 0.548 0.3 . 2 . . . . 45 K HG2 . 16944 1 455 . 1 1 45 45 LYS C C 13 175.589 0.5 . 1 . . . . 45 K C . 16944 1 456 . 1 1 45 45 LYS CA C 13 54.582 0.5 . 1 . . . . 45 K CA . 16944 1 457 . 1 1 45 45 LYS CB C 13 34.549 0.5 . 1 . . . . 45 K CB . 16944 1 458 . 1 1 45 45 LYS CD C 13 30.209 0.5 . 1 . . . . 45 K CD . 16944 1 459 . 1 1 45 45 LYS CE C 13 41.491 0.5 . 1 . . . . 45 K CE . 16944 1 460 . 1 1 45 45 LYS CG C 13 25.017 0.5 . 1 . . . . 45 K CG . 16944 1 461 . 1 1 45 45 LYS N N 15 124.864 0.5 . 1 . . . . 45 K N . 16944 1 462 . 1 1 46 46 ILE H H 1 9.141 0.3 . 1 . . . . 46 I HN . 16944 1 463 . 1 1 46 46 ILE HA H 1 5.562 0.3 . 1 . . . . 46 I HA . 16944 1 464 . 1 1 46 46 ILE HB H 1 1.843 0.3 . 1 . . . . 46 I HB . 16944 1 465 . 1 1 46 46 ILE HD11 H 1 0.703 0.3 . 1 . . . . 46 I HD11 . 16944 1 466 . 1 1 46 46 ILE HD12 H 1 0.703 0.3 . 1 . . . . 46 I HD11 . 16944 1 467 . 1 1 46 46 ILE HD13 H 1 0.703 0.3 . 1 . . . . 46 I HD11 . 16944 1 468 . 1 1 46 46 ILE HG12 H 1 0.617 0.3 . 2 . . . . 46 I HG11 . 16944 1 469 . 1 1 46 46 ILE HG13 H 1 1.062 0.3 . 2 . . . . 46 I HG12 . 16944 1 470 . 1 1 46 46 ILE C C 13 172.946 0.5 . 1 . . . . 46 I C . 16944 1 471 . 1 1 46 46 ILE CA C 13 58.135 0.5 . 1 . . . . 46 I CA . 16944 1 472 . 1 1 46 46 ILE CB C 13 42.507 0.5 . 1 . . . . 46 I CB . 16944 1 473 . 1 1 46 46 ILE CD1 C 13 15.348 0.5 . 1 . . . . 46 I CD1 . 16944 1 474 . 1 1 46 46 ILE CG1 C 13 25.223 0.5 . 1 . . . . 46 I CG1 . 16944 1 475 . 1 1 46 46 ILE CG2 C 13 18.086 0.5 . 1 . . . . 46 I CG2 . 16944 1 476 . 1 1 46 46 ILE N N 15 120.352 0.5 . 1 . . . . 46 I N . 16944 1 477 . 1 1 47 47 GLU H H 1 7.689 0.3 . 1 . . . . 47 E HN . 16944 1 478 . 1 1 47 47 GLU HA H 1 4.368 0.3 . 1 . . . . 47 E HA . 16944 1 479 . 1 1 47 47 GLU HB2 H 1 1.982 0.3 . 2 . . . . 47 E HB2 . 16944 1 480 . 1 1 47 47 GLU C C 13 176.568 0.5 . 1 . . . . 47 E C . 16944 1 481 . 1 1 47 47 GLU CA C 13 57.225 0.5 . 1 . . . . 47 E CA . 16944 1 482 . 1 1 47 47 GLU CB C 13 30.153 0.5 . 1 . . . . 47 E CB . 16944 1 483 . 1 1 47 47 GLU N N 15 120.132 0.5 . 1 . . . . 47 E N . 16944 1 484 . 1 1 48 48 TYR H H 1 8.336 0.3 . 1 . . . . 48 Y HN . 16944 1 485 . 1 1 48 48 TYR HA H 1 4.486 0.3 . 1 . . . . 48 Y HA . 16944 1 486 . 1 1 48 48 TYR HB2 H 1 2.237 0.3 . 2 . . . . 48 Y HB1 . 16944 1 487 . 1 1 48 48 TYR HB3 H 1 2.600 0.3 . 2 . . . . 48 Y HB2 . 16944 1 488 . 1 1 48 48 TYR HD1 H 1 6.982 0.3 . 3 . . . . 48 Y HD1 . 16944 1 489 . 1 1 48 48 TYR HE1 H 1 6.667 0.3 . 3 . . . . 48 Y HE1 . 16944 1 490 . 1 1 48 48 TYR HE2 H 1 6.847 0.3 . 3 . . . . 48 Y HE2 . 16944 1 491 . 1 1 48 48 TYR C C 13 173.816 0.5 . 1 . . . . 48 Y C . 16944 1 492 . 1 1 48 48 TYR CA C 13 58.865 0.5 . 1 . . . . 48 Y CA . 16944 1 493 . 1 1 48 48 TYR CB C 13 40.459 0.5 . 1 . . . . 48 Y CB . 16944 1 494 . 1 1 48 48 TYR CD1 C 13 129.499 0.5 . 3 . . . . 48 Y CD1 . 16944 1 495 . 1 1 48 48 TYR CE1 C 13 114.825 0.5 . 3 . . . . 48 Y CE1 . 16944 1 496 . 1 1 48 48 TYR CE2 C 13 115.430 0.5 . 3 . . . . 48 Y CE2 . 16944 1 497 . 1 1 48 48 TYR N N 15 124.531 0.5 . 1 . . . . 48 Y N . 16944 1 498 . 1 1 49 49 LYS H H 1 9.015 0.3 . 1 . . . . 49 K HN . 16944 1 499 . 1 1 49 49 LYS HA H 1 3.517 0.3 . 1 . . . . 49 K HA . 16944 1 500 . 1 1 49 49 LYS HB2 H 1 1.118 0.3 . 2 . . . . 49 K HB1 . 16944 1 501 . 1 1 49 49 LYS HB3 H 1 1.608 0.3 . 2 . . . . 49 K HB2 . 16944 1 502 . 1 1 49 49 LYS HD2 H 1 1.377 0.3 . 2 . . . . 49 K HD2 . 16944 1 503 . 1 1 49 49 LYS HE2 H 1 2.827 0.3 . 2 . . . . 49 K HE2 . 16944 1 504 . 1 1 49 49 LYS HG2 H 1 0.253 0.3 . 2 . . . . 49 K HG1 . 16944 1 505 . 1 1 49 49 LYS HG3 H 1 0.612 0.3 . 2 . . . . 49 K HG2 . 16944 1 506 . 1 1 49 49 LYS C C 13 175.918 0.5 . 1 . . . . 49 K C . 16944 1 507 . 1 1 49 49 LYS CA C 13 57.217 0.5 . 1 . . . . 49 K CA . 16944 1 508 . 1 1 49 49 LYS CB C 13 30.375 0.5 . 1 . . . . 49 K CB . 16944 1 509 . 1 1 49 49 LYS CD C 13 29.336 0.5 . 1 . . . . 49 K CD . 16944 1 510 . 1 1 49 49 LYS CE C 13 42.076 0.5 . 1 . . . . 49 K CE . 16944 1 511 . 1 1 49 49 LYS CG C 13 24.933 0.5 . 1 . . . . 49 K CG . 16944 1 512 . 1 1 49 49 LYS N N 15 128.184 0.5 . 1 . . . . 49 K N . 16944 1 513 . 1 1 50 50 GLY H H 1 8.555 0.3 . 1 . . . . 50 G HN . 16944 1 514 . 1 1 50 50 GLY HA2 H 1 3.588 0.3 . 2 . . . . 50 G HA1 . 16944 1 515 . 1 1 50 50 GLY HA3 H 1 4.029 0.3 . 2 . . . . 50 G HA2 . 16944 1 516 . 1 1 50 50 GLY C C 13 173.819 0.5 . 1 . . . . 50 G C . 16944 1 517 . 1 1 50 50 GLY CA C 13 45.529 0.5 . 1 . . . . 50 G CA . 16944 1 518 . 1 1 50 50 GLY N N 15 106.745 0.5 . 1 . . . . 50 G N . 16944 1 519 . 1 1 51 51 SER H H 1 7.813 0.3 . 1 . . . . 51 S HN . 16944 1 520 . 1 1 51 51 SER HA H 1 4.403 0.3 . 1 . . . . 51 S HA . 16944 1 521 . 1 1 51 51 SER HB2 H 1 3.854 0.3 . 2 . . . . 51 S HB2 . 16944 1 522 . 1 1 51 51 SER C C 13 174.704 0.5 . 1 . . . . 51 S C . 16944 1 523 . 1 1 51 51 SER CA C 13 54.931 0.5 . 1 . . . . 51 S CA . 16944 1 524 . 1 1 51 51 SER N N 15 117.233 0.5 . 1 . . . . 51 S N . 16944 1 525 . 1 1 52 52 HIS H H 1 8.601 0.3 . 1 . . . . 52 H HN . 16944 1 526 . 1 1 52 52 HIS HA H 1 5.792 0.3 . 1 . . . . 52 H HA . 16944 1 527 . 1 1 52 52 HIS HB2 H 1 2.751 0.3 . 2 . . . . 52 H HB2 . 16944 1 528 . 1 1 52 52 HIS HD2 H 1 6.469 0.3 . 1 . . . . 52 H HD2 . 16944 1 529 . 1 1 52 52 HIS C C 13 174.373 0.5 . 1 . . . . 52 H C . 16944 1 530 . 1 1 52 52 HIS CA C 13 55.560 0.5 . 1 . . . . 52 H CA . 16944 1 531 . 1 1 52 52 HIS CB C 13 34.373 0.5 . 1 . . . . 52 H CB . 16944 1 532 . 1 1 52 52 HIS CD2 C 13 115.110 0.5 . 1 . . . . 52 H CD2 . 16944 1 533 . 1 1 52 52 HIS N N 15 121.362 0.5 . 1 . . . . 52 H N . 16944 1 534 . 1 1 53 53 GLY H H 1 8.415 0.3 . 1 . . . . 53 G HN . 16944 1 535 . 1 1 53 53 GLY HA2 H 1 3.278 0.3 . 2 . . . . 53 G HA1 . 16944 1 536 . 1 1 53 53 GLY HA3 H 1 4.383 0.3 . 2 . . . . 53 G HA2 . 16944 1 537 . 1 1 53 53 GLY CA C 13 43.938 0.5 . 1 . . . . 53 G CA . 16944 1 538 . 1 1 53 53 GLY N N 15 106.707 0.5 . 1 . . . . 53 G N . 16944 1 539 . 1 1 54 54 TYR H H 1 8.986 0.3 . 1 . . . . 54 Y HN . 16944 1 540 . 1 1 54 54 TYR HA H 1 5.804 0.3 . 1 . . . . 54 Y HA . 16944 1 541 . 1 1 54 54 TYR HB2 H 1 2.199 0.3 . 2 . . . . 54 Y HB1 . 16944 1 542 . 1 1 54 54 TYR HB3 H 1 2.395 0.3 . 2 . . . . 54 Y HB2 . 16944 1 543 . 1 1 54 54 TYR HD1 H 1 6.576 0.3 . 3 . . . . 54 Y HD1 . 16944 1 544 . 1 1 54 54 TYR HE1 H 1 6.621 0.3 . 3 . . . . 54 Y HE1 . 16944 1 545 . 1 1 54 54 TYR C C 13 175.949 0.5 . 1 . . . . 54 Y C . 16944 1 546 . 1 1 54 54 TYR CA C 13 57.226 0.5 . 1 . . . . 54 Y CA . 16944 1 547 . 1 1 54 54 TYR CB C 13 41.010 0.5 . 1 . . . . 54 Y CB . 16944 1 548 . 1 1 54 54 TYR CD1 C 13 129.134 0.5 . 3 . . . . 54 Y CD1 . 16944 1 549 . 1 1 54 54 TYR CE1 C 13 114.261 0.5 . 3 . . . . 54 Y CE1 . 16944 1 550 . 1 1 54 54 TYR N N 15 117.725 0.5 . 1 . . . . 54 Y N . 16944 1 551 . 1 1 55 55 VAL H H 1 9.043 0.3 . 1 . . . . 55 V HN . 16944 1 552 . 1 1 55 55 VAL HA H 1 5.164 0.3 . 1 . . . . 55 V HA . 16944 1 553 . 1 1 55 55 VAL HB H 1 2.118 0.3 . 1 . . . . 55 V HB . 16944 1 554 . 1 1 55 55 VAL HG11 H 1 0.928 0.3 . 1 . . . . 55 V HG11 . 16944 1 555 . 1 1 55 55 VAL HG12 H 1 0.928 0.3 . 1 . . . . 55 V HG11 . 16944 1 556 . 1 1 55 55 VAL HG13 H 1 0.928 0.3 . 1 . . . . 55 V HG11 . 16944 1 557 . 1 1 55 55 VAL HG21 H 1 0.908 0.3 . 1 . . . . 55 V HG21 . 16944 1 558 . 1 1 55 55 VAL HG22 H 1 0.908 0.3 . 1 . . . . 55 V HG21 . 16944 1 559 . 1 1 55 55 VAL HG23 H 1 0.908 0.3 . 1 . . . . 55 V HG21 . 16944 1 560 . 1 1 55 55 VAL C C 13 174.642 0.5 . 1 . . . . 55 V C . 16944 1 561 . 1 1 55 55 VAL CA C 13 58.009 0.5 . 1 . . . . 55 V CA . 16944 1 562 . 1 1 55 55 VAL CB C 13 36.081 0.5 . 1 . . . . 55 V CB . 16944 1 563 . 1 1 55 55 VAL CG1 C 13 23.659 0.5 . 1 . . . . 55 V CG1 . 16944 1 564 . 1 1 55 55 VAL CG2 C 13 19.897 0.5 . 1 . . . . 55 V CG2 . 16944 1 565 . 1 1 55 55 VAL N N 15 113.371 0.5 . 1 . . . . 55 V N . 16944 1 566 . 1 1 56 56 ALA H H 1 9.090 0.3 . 1 . . . . 56 A HN . 16944 1 567 . 1 1 56 56 ALA HA H 1 3.679 0.3 . 1 . . . . 56 A HA . 16944 1 568 . 1 1 56 56 ALA HB1 H 1 1.355 0.3 . 1 . . . . 56 A HB1 . 16944 1 569 . 1 1 56 56 ALA HB2 H 1 1.355 0.3 . 1 . . . . 56 A HB1 . 16944 1 570 . 1 1 56 56 ALA HB3 H 1 1.355 0.3 . 1 . . . . 56 A HB1 . 16944 1 571 . 1 1 56 56 ALA C C 13 177.507 0.5 . 1 . . . . 56 A C . 16944 1 572 . 1 1 56 56 ALA CA C 13 53.321 0.5 . 1 . . . . 56 A CA . 16944 1 573 . 1 1 56 56 ALA CB C 13 18.431 0.5 . 1 . . . . 56 A CB . 16944 1 574 . 1 1 56 56 ALA N N 15 128.885 0.5 . 1 . . . . 56 A N . 16944 1 575 . 1 1 57 57 LYS H H 1 8.044 0.3 . 1 . . . . 57 K HN . 16944 1 576 . 1 1 57 57 LYS HA H 1 4.279 0.3 . 1 . . . . 57 K HA . 16944 1 577 . 1 1 57 57 LYS HB2 H 1 1.213 0.3 . 2 . . . . 57 K HB2 . 16944 1 578 . 1 1 57 57 LYS HD2 H 1 1.089 0.3 . 2 . . . . 57 K HD2 . 16944 1 579 . 1 1 57 57 LYS HE2 H 1 2.479 0.3 . 2 . . . . 57 K HE2 . 16944 1 580 . 1 1 57 57 LYS HG2 H 1 0.310 0.3 . 2 . . . . 57 K HG1 . 16944 1 581 . 1 1 57 57 LYS HG3 H 1 0.475 0.3 . 2 . . . . 57 K HG2 . 16944 1 582 . 1 1 57 57 LYS C C 13 178.717 0.5 . 1 . . . . 57 K C . 16944 1 583 . 1 1 57 57 LYS CA C 13 59.431 0.5 . 1 . . . . 57 K CA . 16944 1 584 . 1 1 57 57 LYS CB C 13 33.065 0.5 . 1 . . . . 57 K CB . 16944 1 585 . 1 1 57 57 LYS CD C 13 30.100 0.5 . 1 . . . . 57 K CD . 16944 1 586 . 1 1 57 57 LYS CE C 13 41.522 0.5 . 1 . . . . 57 K CE . 16944 1 587 . 1 1 57 57 LYS CG C 13 24.384 0.5 . 1 . . . . 57 K CG . 16944 1 588 . 1 1 57 57 LYS N N 15 121.562 0.5 . 1 . . . . 57 K N . 16944 1 589 . 1 1 58 58 GLU H H 1 8.470 0.3 . 1 . . . . 58 E HN . 16944 1 590 . 1 1 58 58 GLU HA H 1 3.927 0.3 . 1 . . . . 58 E HA . 16944 1 591 . 1 1 58 58 GLU HB2 H 1 1.406 0.3 . 2 . . . . 58 E HB1 . 16944 1 592 . 1 1 58 58 GLU HB3 H 1 1.710 0.3 . 2 . . . . 58 E HB2 . 16944 1 593 . 1 1 58 58 GLU C C 13 176.472 0.5 . 1 . . . . 58 E C . 16944 1 594 . 1 1 58 58 GLU CA C 13 58.112 0.5 . 1 . . . . 58 E CA . 16944 1 595 . 1 1 58 58 GLU CB C 13 28.743 0.5 . 1 . . . . 58 E CB . 16944 1 596 . 1 1 58 58 GLU CG C 13 34.962 0.5 . 1 . . . . 58 E CG . 16944 1 597 . 1 1 58 58 GLU N N 15 114.338 0.5 . 1 . . . . 58 E N . 16944 1 598 . 1 1 59 59 TYR H H 1 7.134 0.3 . 1 . . . . 59 Y HN . 16944 1 599 . 1 1 59 59 TYR HA H 1 4.841 0.3 . 1 . . . . 59 Y HA . 16944 1 600 . 1 1 59 59 TYR HB2 H 1 2.528 0.3 . 2 . . . . 59 Y HB1 . 16944 1 601 . 1 1 59 59 TYR HB3 H 1 3.533 0.3 . 2 . . . . 59 Y HB2 . 16944 1 602 . 1 1 59 59 TYR HD1 H 1 7.121 0.3 . 3 . . . . 59 Y HD1 . 16944 1 603 . 1 1 59 59 TYR HE1 H 1 6.801 0.3 . 3 . . . . 59 Y HE1 . 16944 1 604 . 1 1 59 59 TYR C C 13 172.946 0.5 . 1 . . . . 59 Y C . 16944 1 605 . 1 1 59 59 TYR CA C 13 57.370 0.5 . 1 . . . . 59 Y CA . 16944 1 606 . 1 1 59 59 TYR CB C 13 39.869 0.5 . 1 . . . . 59 Y CB . 16944 1 607 . 1 1 59 59 TYR CD1 C 13 129.700 0.5 . 3 . . . . 59 Y CD1 . 16944 1 608 . 1 1 59 59 TYR CE1 C 13 114.935 0.5 . 3 . . . . 59 Y CE1 . 16944 1 609 . 1 1 59 59 TYR N N 15 116.824 0.5 . 1 . . . . 59 Y N . 16944 1 610 . 1 1 60 60 ILE H H 1 7.695 0.3 . 1 . . . . 60 I HN . 16944 1 611 . 1 1 60 60 ILE HA H 1 4.837 0.3 . 1 . . . . 60 I HA . 16944 1 612 . 1 1 60 60 ILE HB H 1 2.264 0.3 . 1 . . . . 60 I HB . 16944 1 613 . 1 1 60 60 ILE HG12 H 1 1.818 0.3 . 2 . . . . 60 I HG12 . 16944 1 614 . 1 1 60 60 ILE HG21 H 1 0.491 0.3 . 1 . . . . 60 I HG21 . 16944 1 615 . 1 1 60 60 ILE HG22 H 1 0.491 0.3 . 1 . . . . 60 I HG21 . 16944 1 616 . 1 1 60 60 ILE HG23 H 1 0.491 0.3 . 1 . . . . 60 I HG21 . 16944 1 617 . 1 1 60 60 ILE C C 13 175.119 0.5 . 1 . . . . 60 I C . 16944 1 618 . 1 1 60 60 ILE CA C 13 57.106 0.5 . 1 . . . . 60 I CA . 16944 1 619 . 1 1 60 60 ILE CB C 13 37.988 0.5 . 1 . . . . 60 I CB . 16944 1 620 . 1 1 60 60 ILE CG1 C 13 27.142 0.5 . 1 . . . . 60 I CG1 . 16944 1 621 . 1 1 60 60 ILE CG2 C 13 17.822 0.5 . 1 . . . . 60 I CG2 . 16944 1 622 . 1 1 60 60 ILE N N 15 120.223 0.5 . 1 . . . . 60 I N . 16944 1 623 . 1 1 61 61 LEU H H 1 8.899 0.3 . 1 . . . . 61 L HN . 16944 1 624 . 1 1 61 61 LEU HA H 1 4.686 0.3 . 1 . . . . 61 L HA . 16944 1 625 . 1 1 61 61 LEU HB2 H 1 1.568 0.3 . 2 . . . . 61 L HB2 . 16944 1 626 . 1 1 61 61 LEU HD21 H 1 0.827 0.3 . 1 . . . . 61 L HD21 . 16944 1 627 . 1 1 61 61 LEU HD22 H 1 0.827 0.3 . 1 . . . . 61 L HD21 . 16944 1 628 . 1 1 61 61 LEU HD23 H 1 0.827 0.3 . 1 . . . . 61 L HD21 . 16944 1 629 . 1 1 61 61 LEU HG H 1 1.459 0.3 . 1 . . . . 61 L HG . 16944 1 630 . 1 1 61 61 LEU C C 13 176.456 0.5 . 1 . . . . 61 L C . 16944 1 631 . 1 1 61 61 LEU CA C 13 53.094 0.5 . 1 . . . . 61 L CA . 16944 1 632 . 1 1 61 61 LEU CB C 13 43.894 0.5 . 1 . . . . 61 L CB . 16944 1 633 . 1 1 61 61 LEU CD2 C 13 24.193 0.5 . 1 . . . . 61 L CD2 . 16944 1 634 . 1 1 61 61 LEU CG C 13 26.913 0.5 . 1 . . . . 61 L CG . 16944 1 635 . 1 1 61 61 LEU N N 15 128.014 0.5 . 1 . . . . 61 L N . 16944 1 636 . 1 1 62 62 GLU H H 1 8.860 0.3 . 1 . . . . 62 E HN . 16944 1 637 . 1 1 62 62 GLU HA H 1 4.193 0.3 . 1 . . . . 62 E HA . 16944 1 638 . 1 1 62 62 GLU HB2 H 1 1.864 0.3 . 2 . . . . 62 E HB2 . 16944 1 639 . 1 1 62 62 GLU HG2 H 1 1.969 0.3 . 2 . . . . 62 E HG1 . 16944 1 640 . 1 1 62 62 GLU HG3 H 1 2.164 0.3 . 2 . . . . 62 E HG2 . 16944 1 641 . 1 1 62 62 GLU C C 13 175.814 0.5 . 1 . . . . 62 E C . 16944 1 642 . 1 1 62 62 GLU CA C 13 57.077 0.5 . 1 . . . . 62 E CA . 16944 1 643 . 1 1 62 62 GLU CB C 13 30.578 0.5 . 1 . . . . 62 E CB . 16944 1 644 . 1 1 62 62 GLU CG C 13 36.393 0.5 . 1 . . . . 62 E CG . 16944 1 645 . 1 1 62 62 GLU N N 15 125.214 0.5 . 1 . . . . 62 E N . 16944 1 646 . 1 1 63 63 HIS H H 1 8.390 0.3 . 1 . . . . 63 H HN . 16944 1 647 . 1 1 63 63 HIS N N 15 122.646 0.5 . 1 . . . . 63 H N . 16944 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_PEG _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode PEG _RDC_list.Entry_ID 16944 _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 14 NH-J-modulation . . . 16944 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 5 $NMRDraw . . 16944 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 4 4 GLY N N 15 . . 1 1 4 4 GLY H H 1 . 2.395 . . 1.5 . . . 1 4 G N 1 4 G H 16944 1 2 DHN . 1 1 5 5 ILE N N 15 . . 1 1 5 5 ILE H H 1 . -5.336 . . 1.5 . . . 1 5 I N 1 5 I H 16944 1 3 DHN . 1 1 6 6 VAL N N 15 . . 1 1 6 6 VAL H H 1 . -11.035 . . 1.5 . . . 1 6 V N 1 6 V H 16944 1 4 DHN . 1 1 7 7 ASN N N 15 . . 1 1 7 7 ASN H H 1 . -5.796 . . 1.5 . . . 1 7 N N 1 7 N H 16944 1 5 DHN . 1 1 10 10 SER N N 15 . . 1 1 10 10 SER H H 1 . -6.768 . . 1.5 . . . 1 10 S N 1 10 S H 16944 1 6 DHN . 1 1 11 11 SER N N 15 . . 1 1 11 11 SER H H 1 . -1.739 . . 1.5 . . . 1 11 S N 1 11 S H 16944 1 7 DHN . 1 1 12 12 LEU N N 15 . . 1 1 12 12 LEU H H 1 . -4.567 . . 1.5 . . . 1 12 L N 1 12 L H 16944 1 8 DHN . 1 1 14 14 VAL N N 15 . . 1 1 14 14 VAL H H 1 . -0.366 . . 1.5 . . . 1 14 V N 1 14 V H 16944 1 9 DHN . 1 1 15 15 ARG N N 15 . . 1 1 15 15 ARG H H 1 . 14.732 . . 1.5 . . . 1 15 R N 1 15 R H 16944 1 10 DHN . 1 1 16 16 SER N N 15 . . 1 1 16 16 SER H H 1 . 8.964 . . 1.5 . . . 1 16 S N 1 16 S H 16944 1 11 DHN . 1 1 17 17 SER N N 15 . . 1 1 17 17 SER H H 1 . -11.15 . . 1.5 . . . 1 17 S N 1 17 S H 16944 1 12 DHN . 1 1 18 18 ALA N N 15 . . 1 1 18 18 ALA H H 1 . -12.417 . . 1.5 . . . 1 18 A N 1 18 A H 16944 1 13 DHN . 1 1 19 19 SER N N 15 . . 1 1 19 19 SER H H 1 . -9.056 . . 1.5 . . . 1 19 S N 1 19 S H 16944 1 14 DHN . 1 1 21 21 SER N N 15 . . 1 1 21 21 SER H H 1 . -6.685 . . 1.5 . . . 1 21 S N 1 21 S H 16944 1 15 DHN . 1 1 23 23 LYS N N 15 . . 1 1 23 23 LYS H H 1 . -7.807 . . 1.5 . . . 1 23 K N 1 23 K H 16944 1 16 DHN . 1 1 24 24 VAL N N 15 . . 1 1 24 24 VAL H H 1 . 11.081 . . 1.5 . . . 1 24 V N 1 24 V H 16944 1 17 DHN . 1 1 25 25 ILE N N 15 . . 1 1 25 25 ILE H H 1 . 9.229 . . 1.5 . . . 1 25 I N 1 25 I H 16944 1 18 DHN . 1 1 27 27 SER N N 15 . . 1 1 27 27 SER H H 1 . -9.07 . . 1.5 . . . 1 27 S N 1 27 S H 16944 1 19 DHN . 1 1 28 28 LEU N N 15 . . 1 1 28 28 LEU H H 1 . -8.896 . . 1.5 . . . 1 28 L N 1 28 L H 16944 1 20 DHN . 1 1 29 29 SER N N 15 . . 1 1 29 29 SER H H 1 . -8.914 . . 1.5 . . . 1 29 S N 1 29 S H 16944 1 21 DHN . 1 1 30 30 GLY N N 15 . . 1 1 30 30 GLY H H 1 . -0.627 . . 1.5 . . . 1 30 G N 1 30 G H 16944 1 22 DHN . 1 1 31 31 ASN N N 15 . . 1 1 31 31 ASN H H 1 . -8.779 . . 1.5 . . . 1 31 N N 1 31 N H 16944 1 23 DHN . 1 1 32 32 THR N N 15 . . 1 1 32 32 THR H H 1 . 7.139 . . 1.5 . . . 1 32 T N 1 32 T H 16944 1 24 DHN . 1 1 33 33 LYS N N 15 . . 1 1 33 33 LYS H H 1 . -8.765 . . 1.5 . . . 1 33 K N 1 33 K H 16944 1 25 DHN . 1 1 34 34 VAL N N 15 . . 1 1 34 34 VAL H H 1 . 3.776 . . 1.5 . . . 1 34 V N 1 34 V H 16944 1 26 DHN . 1 1 35 35 THR N N 15 . . 1 1 35 35 THR H H 1 . -2.784 . . 1.5 . . . 1 35 T N 1 35 T H 16944 1 27 DHN . 1 1 36 36 ILE N N 15 . . 1 1 36 36 ILE H H 1 . -5.163 . . 1.5 . . . 1 36 I N 1 36 I H 16944 1 28 DHN . 1 1 37 37 VAL N N 15 . . 1 1 37 37 VAL H H 1 . 6.985 . . 1.5 . . . 1 37 V N 1 37 V H 16944 1 29 DHN . 1 1 38 38 GLY N N 15 . . 1 1 38 38 GLY H H 1 . 15.586 . . 1.5 . . . 1 38 G N 1 38 G H 16944 1 30 DHN . 1 1 39 39 GLU N N 15 . . 1 1 39 39 GLU H H 1 . -10.975 . . 1.5 . . . 1 39 E N 1 39 E H 16944 1 31 DHN . 1 1 40 40 GLU N N 15 . . 1 1 40 40 GLU H H 1 . -12.004 . . 1.5 . . . 1 40 E N 1 40 E H 16944 1 32 DHN . 1 1 41 41 GLY N N 15 . . 1 1 41 41 GLY H H 1 . -5.988 . . 1.5 . . . 1 41 G N 1 41 G H 16944 1 33 DHN . 1 1 42 42 ALA N N 15 . . 1 1 42 42 ALA H H 1 . 20.142 . . 1.5 . . . 1 42 A N 1 42 A H 16944 1 34 DHN . 1 1 43 43 PHE N N 15 . . 1 1 43 43 PHE H H 1 . -10.138 . . 1.5 . . . 1 43 F N 1 43 F H 16944 1 35 DHN . 1 1 44 44 TYR N N 15 . . 1 1 44 44 TYR H H 1 . -7.487 . . 1.5 . . . 1 44 Y N 1 44 Y H 16944 1 36 DHN . 1 1 45 45 LYS N N 15 . . 1 1 45 45 LYS H H 1 . 9.092 . . 1.5 . . . 1 45 K N 1 45 K H 16944 1 37 DHN . 1 1 46 46 ILE N N 15 . . 1 1 46 46 ILE H H 1 . 20.000 . . 1.5 . . . 1 46 I N 1 46 I H 16944 1 38 DHN . 1 1 49 49 LYS N N 15 . . 1 1 49 49 LYS H H 1 . 12.345 . . 1.5 . . . 1 49 K N 1 49 K H 16944 1 39 DHN . 1 1 51 51 SER N N 15 . . 1 1 51 51 SER H H 1 . -10.757 . . 1.5 . . . 1 51 S N 1 51 S H 16944 1 40 DHN . 1 1 52 52 HIS N N 15 . . 1 1 52 52 HIS H H 1 . 17.32 . . 1.5 . . . 1 52 H N 1 52 H H 16944 1 41 DHN . 1 1 53 53 GLY N N 15 . . 1 1 53 53 GLY H H 1 . 21.188 . . 1.5 . . . 1 53 G N 1 53 G H 16944 1 42 DHN . 1 1 55 55 VAL N N 15 . . 1 1 55 55 VAL H H 1 . 3.196 . . 1.5 . . . 1 55 V N 1 55 V H 16944 1 43 DHN . 1 1 56 56 ALA N N 15 . . 1 1 56 56 ALA H H 1 . 2.051 . . 1.5 . . . 1 56 A N 1 56 A H 16944 1 44 DHN . 1 1 57 57 LYS N N 15 . . 1 1 57 57 LYS H H 1 . -0.64 . . 1.5 . . . 1 57 K N 1 57 K H 16944 1 45 DHN . 1 1 58 58 GLU N N 15 . . 1 1 58 58 GLU H H 1 . 13.911 . . 1.5 . . . 1 58 E N 1 58 E H 16944 1 stop_ save_ save_GEL _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode GEL _RDC_list.Entry_ID 16944 _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 . _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 15 NH-J-modulation . . . 16944 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 5 $NMRDraw . . 16944 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 3 3 THR N N 15 . . 1 1 3 3 THR H H 1 . -5.475 . . 1.5 . . . 1 3 T N 1 3 T H 16944 2 2 DHN . 1 1 4 4 GLY N N 15 . . 1 1 4 4 GLY H H 1 . 3.072 . . 1.5 . . . 1 4 G N 1 4 G H 16944 2 3 DHN . 1 1 5 5 ILE N N 15 . . 1 1 5 5 ILE H H 1 . 5.084 . . 1.5 . . . 1 5 I N 1 5 I H 16944 2 4 DHN . 1 1 6 6 VAL N N 15 . . 1 1 6 6 VAL H H 1 . 6.401 . . 1.5 . . . 1 6 V N 1 6 V H 16944 2 5 DHN . 1 1 7 7 ASN N N 15 . . 1 1 7 7 ASN H H 1 . -1.582 . . 1.5 . . . 1 7 N N 1 7 N H 16944 2 6 DHN . 1 1 10 10 SER N N 15 . . 1 1 10 10 SER H H 1 . 0.38 . . 1.5 . . . 1 10 S N 1 10 S H 16944 2 7 DHN . 1 1 11 11 SER N N 15 . . 1 1 11 11 SER H H 1 . 0.631 . . 1.5 . . . 1 11 S N 1 11 S H 16944 2 8 DHN . 1 1 12 12 LEU N N 15 . . 1 1 12 12 LEU H H 1 . 2.666 . . 1.5 . . . 1 12 L N 1 12 L H 16944 2 9 DHN . 1 1 13 13 ASN N N 15 . . 1 1 13 13 ASN H H 1 . 8.77 . . 1.5 . . . 1 13 N N 1 13 N H 16944 2 10 DHN . 1 1 14 14 VAL N N 15 . . 1 1 14 14 VAL H H 1 . -1.836 . . 1.5 . . . 1 14 V N 1 14 V H 16944 2 11 DHN . 1 1 15 15 ARG N N 15 . . 1 1 15 15 ARG H H 1 . -7.428 . . 1.5 . . . 1 15 R N 1 15 R H 16944 2 12 DHN . 1 1 16 16 SER N N 15 . . 1 1 16 16 SER H H 1 . -6.405 . . 1.5 . . . 1 16 S N 1 16 S H 16944 2 13 DHN . 1 1 17 17 SER N N 15 . . 1 1 17 17 SER H H 1 . 7.233 . . 1.5 . . . 1 17 S N 1 17 S H 16944 2 14 DHN . 1 1 18 18 ALA N N 15 . . 1 1 18 18 ALA H H 1 . 6.45 . . 1.5 . . . 1 18 A N 1 18 A H 16944 2 15 DHN . 1 1 19 19 SER N N 15 . . 1 1 19 19 SER H H 1 . 2.603 . . 1.5 . . . 1 19 S N 1 19 S H 16944 2 16 DHN . 1 1 21 21 SER N N 15 . . 1 1 21 21 SER H H 1 . -0.269 . . 1.5 . . . 1 21 S N 1 21 S H 16944 2 17 DHN . 1 1 22 22 SER N N 15 . . 1 1 22 22 SER H H 1 . -5.062 . . 1.5 . . . 1 22 S N 1 22 S H 16944 2 18 DHN . 1 1 23 23 LYS N N 15 . . 1 1 23 23 LYS H H 1 . 5.277 . . 1.5 . . . 1 23 K N 1 23 K H 16944 2 19 DHN . 1 1 24 24 VAL N N 15 . . 1 1 24 24 VAL H H 1 . -7.172 . . 1.5 . . . 1 24 V N 1 24 V H 16944 2 20 DHN . 1 1 25 25 ILE N N 15 . . 1 1 25 25 ILE H H 1 . -4.064 . . 1.5 . . . 1 25 I N 1 25 I H 16944 2 21 DHN . 1 1 27 27 SER N N 15 . . 1 1 27 27 SER H H 1 . 5.266 . . 1.5 . . . 1 27 S N 1 27 S H 16944 2 22 DHN . 1 1 28 28 LEU N N 15 . . 1 1 28 28 LEU H H 1 . 4.288 . . 1.5 . . . 1 28 L N 1 28 L H 16944 2 23 DHN . 1 1 29 29 SER N N 15 . . 1 1 29 29 SER H H 1 . 9.037 . . 1.5 . . . 1 29 S N 1 29 S H 16944 2 24 DHN . 1 1 30 30 GLY N N 15 . . 1 1 30 30 GLY H H 1 . -2.033 . . 1.5 . . . 1 30 G N 1 30 G H 16944 2 25 DHN . 1 1 31 31 ASN N N 15 . . 1 1 31 31 ASN H H 1 . 1.35 . . 1.5 . . . 1 31 N N 1 31 N H 16944 2 26 DHN . 1 1 32 32 THR N N 15 . . 1 1 32 32 THR H H 1 . -5.684 . . 1.5 . . . 1 32 T N 1 32 T H 16944 2 27 DHN . 1 1 33 33 LYS N N 15 . . 1 1 33 33 LYS H H 1 . 2.765 . . 1.5 . . . 1 33 K N 1 33 K H 16944 2 28 DHN . 1 1 34 34 VAL N N 15 . . 1 1 34 34 VAL H H 1 . 2.471 . . 1.5 . . . 1 34 V N 1 34 V H 16944 2 29 DHN . 1 1 36 36 ILE N N 15 . . 1 1 36 36 ILE H H 1 . 4.289 . . 1.5 . . . 1 36 I N 1 36 I H 16944 2 30 DHN . 1 1 37 37 VAL N N 15 . . 1 1 37 37 VAL H H 1 . -2.803 . . 1.5 . . . 1 37 V N 1 37 V H 16944 2 31 DHN . 1 1 38 38 GLY N N 15 . . 1 1 38 38 GLY H H 1 . -5.6 . . 1.5 . . . 1 38 G N 1 38 G H 16944 2 32 DHN . 1 1 39 39 GLU N N 15 . . 1 1 39 39 GLU H H 1 . 2.625 . . 1.5 . . . 1 39 E N 1 39 E H 16944 2 33 DHN . 1 1 40 40 GLU N N 15 . . 1 1 40 40 GLU H H 1 . 3.334 . . 1.5 . . . 1 40 E N 1 40 E H 16944 2 34 DHN . 1 1 41 41 GLY N N 15 . . 1 1 41 41 GLY H H 1 . -1.383 . . 1.5 . . . 1 41 G N 1 41 G H 16944 2 35 DHN . 1 1 42 42 ALA N N 15 . . 1 1 42 42 ALA H H 1 . -11.275 . . 1.5 . . . 1 42 A N 1 42 A H 16944 2 36 DHN . 1 1 43 43 PHE N N 15 . . 1 1 43 43 PHE H H 1 . 2.085 . . 1.5 . . . 1 43 F N 1 43 F H 16944 2 37 DHN . 1 1 44 44 TYR N N 15 . . 1 1 44 44 TYR H H 1 . 0.085 . . 1.5 . . . 1 44 Y N 1 44 Y H 16944 2 38 DHN . 1 1 45 45 LYS N N 15 . . 1 1 45 45 LYS H H 1 . -6.721 . . 1.5 . . . 1 45 K N 1 45 K H 16944 2 39 DHN . 1 1 46 46 ILE N N 15 . . 1 1 46 46 ILE H H 1 . -11.58 . . 1.5 . . . 1 46 I N 1 46 I H 16944 2 40 DHN . 1 1 47 47 GLU N N 15 . . 1 1 47 47 GLU H H 1 . -5.937 . . 1.5 . . . 1 47 E N 1 47 E H 16944 2 41 DHN . 1 1 48 48 TYR N N 15 . . 1 1 48 48 TYR H H 1 . -11.021 . . 1.5 . . . 1 48 Y N 1 48 Y H 16944 2 42 DHN . 1 1 49 49 LYS N N 15 . . 1 1 49 49 LYS H H 1 . -8.658 . . 1.5 . . . 1 49 K N 1 49 K H 16944 2 43 DHN . 1 1 51 51 SER N N 15 . . 1 1 51 51 SER H H 1 . 7.258 . . 1.5 . . . 1 51 S N 1 51 S H 16944 2 44 DHN . 1 1 52 52 HIS N N 15 . . 1 1 52 52 HIS H H 1 . -8.751 . . 1.5 . . . 1 52 H N 1 52 H H 16944 2 45 DHN . 1 1 53 53 GLY N N 15 . . 1 1 53 53 GLY H H 1 . -11.344 . . 1.5 . . . 1 53 G N 1 53 G H 16944 2 46 DHN . 1 1 55 55 VAL N N 15 . . 1 1 55 55 VAL H H 1 . -4.777 . . 1.5 . . . 1 55 V N 1 55 V H 16944 2 47 DHN . 1 1 56 56 ALA N N 15 . . 1 1 56 56 ALA H H 1 . -4.249 . . 1.5 . . . 1 56 A N 1 56 A H 16944 2 48 DHN . 1 1 57 57 LYS N N 15 . . 1 1 57 57 LYS H H 1 . -3.425 . . 1.5 . . . 1 57 K N 1 57 K H 16944 2 49 DHN . 1 1 58 58 GLU N N 15 . . 1 1 58 58 GLU H H 1 . -9.607 . . 1.5 . . . 1 58 E N 1 58 E H 16944 2 50 DHN . 1 1 59 59 TYR N N 15 . . 1 1 59 59 TYR H H 1 . 2.36 . . 1.5 . . . 1 59 Y N 1 59 Y H 16944 2 stop_ save_