data_5529 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5529 _Entry.Title ; The structure of G16A MNEI monellin supports a new model of interaction of sweet proteins with the T1R2-T1R3 receptor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-09-13 _Entry.Accession_date 2002-09-13 _Entry.Last_release_date 2003-07-07 _Entry.Original_release_date 2003-07-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 R. Spadaccini . . . 5529 2 F. Trabucco . . . 5529 3 G. Saviano . . . 5529 4 D. Picone . . . 5529 5 O. Crescenzi . . . 5529 6 T. Tancredi . . . 5529 7 P. Temussi . A. . 5529 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5529 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 104 5529 '1H chemical shifts' 587 5529 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-07-07 2002-09-13 original author . 5529 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1M9G 'BMRB Entry Tracking System' 5529 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5529 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22593395 _Citation.DOI . _Citation.PubMed_ID 12706725 _Citation.Full_citation . _Citation.Title ; The Mechanism of Interaction of Sweet Proteins with the T1R2-T1R3 Receptor: Evidence from the Solution Structure of G16A-MNEI ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 328 _Citation.Journal_issue 3 _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 683 _Citation.Page_last 692 _Citation.Year 2003 _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 R. Spadaccini . . . 5529 1 2 F. Trabucco . . . 5529 1 3 G. Saviano . . . 5529 1 4 D. Picone . . . 5529 1 5 O. Crescenzi . . . 5529 1 6 T. Tancredi . . . 5529 1 7 P. Temussi . A. . 5529 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '5 STRANDED BETA SHEET 1 HELIX' 5529 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_monellin_A_B _Assembly.Sf_category assembly _Assembly.Sf_framecode system_monellin_A_B _Assembly.Entry_ID 5529 _Assembly.ID 1 _Assembly.Name 'Monellin chain B and Monellin chain A' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5529 1 stop_ 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 'Monellin chains B and A' 1 $monellin_A_B . . . native . . . . . 5529 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1M9G . . . . . . 5529 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID monellin abbreviation 5529 1 'Monellin chain B and Monellin chain A' system 5529 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_monellin_A_B _Entity.Sf_category entity _Entity.Sf_framecode monellin_A_B _Entity.Entry_ID 5529 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name monellin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGEWEIIDIGPFTQNLAKFA VDEENKIGQYGRLTFNKVIR PCMKKTIYENEGFREIKGYE YQLYVYASDKLFRADISEDY KTRGRKLLRFNGPVPPP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; ASN 50 GLU 51 GLY 52 are linkers ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4638 . MNEI . . . . . 98.97 96 98.96 98.96 2.65e-62 . . . . 5529 1 2 no PDB 1FA3 . "Solution Structure Of Mnei, A Sweet Protein" . . . . . 98.97 96 98.96 98.96 2.65e-62 . . . . 5529 1 3 no PDB 1IV7 . "Crystal Structure Of Single Chain Monellin" . . . . . 98.97 96 98.96 98.96 2.65e-62 . . . . 5529 1 4 no PDB 1M9G . "Solution Structure Of G16a-Mnei, A Structural Mutant Of Single Chain Monellin Mnei" . . . . . 100.00 97 100.00 100.00 4.73e-64 . . . . 5529 1 5 no PDB 2O9U . "Monellin (Mnei) At 1.15 Resolution" . . . . . 100.00 97 98.97 98.97 2.77e-63 . . . . 5529 1 6 no PDB 3MON . "Crystal Structures Of Two Intensely Sweet Proteins" . . . . . 51.55 50 98.00 98.00 1.39e-26 . . . . 5529 1 7 no PDB 3PXM . "Reduced Sweetness Of A Monellin (Mnei) Mutant Results From Increased Protein Flexibility And Disruption Of A Distant Poly-(L-Pr" . . . . . 100.00 97 97.94 97.94 9.60e-63 . . . . 5529 1 8 no PDB 3PYJ . "Reduced Sweetness Of A Monellin (Mnei) Mutant Results From Increased Protein Flexibility And Disruption Of A Distant Poly-(L-Pr" . . . . . 100.00 97 100.00 100.00 4.73e-64 . . . . 5529 1 9 no PDB 3Q2P . "Reduced Sweetness Of A Monellin (mnei) Mutant Results From Increased Protein Flexibility And Disruption Of A Distant Poly-(l-pr" . . . . . 100.00 97 98.97 98.97 1.70e-63 . . . . 5529 1 10 no PDB 4MON . "Orthorhombic Monellin" . . . . . 51.55 50 98.00 98.00 1.39e-26 . . . . 5529 1 11 no GB AFF58925 . "monellin [synthetic construct]" . . . . . 100.00 97 98.97 98.97 2.77e-63 . . . . 5529 1 12 no PRF 761801B . "monellin B" . . . . . 51.55 50 98.00 98.00 1.39e-26 . . . . 5529 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID monellin common 5529 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 . 5529 1 2 . GLY . 5529 1 3 . GLU . 5529 1 4 . TRP . 5529 1 5 . GLU . 5529 1 6 . ILE . 5529 1 7 . ILE . 5529 1 8 . ASP . 5529 1 9 . ILE . 5529 1 10 . GLY . 5529 1 11 . PRO . 5529 1 12 . PHE . 5529 1 13 . THR . 5529 1 14 . GLN . 5529 1 15 . ASN . 5529 1 16 . LEU . 5529 1 17 . ALA . 5529 1 18 . LYS . 5529 1 19 . PHE . 5529 1 20 . ALA . 5529 1 21 . VAL . 5529 1 22 . ASP . 5529 1 23 . GLU . 5529 1 24 . GLU . 5529 1 25 . ASN . 5529 1 26 . LYS . 5529 1 27 . ILE . 5529 1 28 . GLY . 5529 1 29 . GLN . 5529 1 30 . TYR . 5529 1 31 . GLY . 5529 1 32 . ARG . 5529 1 33 . LEU . 5529 1 34 . THR . 5529 1 35 . PHE . 5529 1 36 . ASN . 5529 1 37 . LYS . 5529 1 38 . VAL . 5529 1 39 . ILE . 5529 1 40 . ARG . 5529 1 41 . PRO . 5529 1 42 . CYS . 5529 1 43 . MET . 5529 1 44 . LYS . 5529 1 45 . LYS . 5529 1 46 . THR . 5529 1 47 . ILE . 5529 1 48 . TYR . 5529 1 49 . GLU . 5529 1 50 . ASN . 5529 1 51 . GLU . 5529 1 52 . GLY . 5529 1 53 . PHE . 5529 1 54 . ARG . 5529 1 55 . GLU . 5529 1 56 . ILE . 5529 1 57 . LYS . 5529 1 58 . GLY . 5529 1 59 . TYR . 5529 1 60 . GLU . 5529 1 61 . TYR . 5529 1 62 . GLN . 5529 1 63 . LEU . 5529 1 64 . TYR . 5529 1 65 . VAL . 5529 1 66 . TYR . 5529 1 67 . ALA . 5529 1 68 . SER . 5529 1 69 . ASP . 5529 1 70 . LYS . 5529 1 71 . LEU . 5529 1 72 . PHE . 5529 1 73 . ARG . 5529 1 74 . ALA . 5529 1 75 . ASP . 5529 1 76 . ILE . 5529 1 77 . SER . 5529 1 78 . GLU . 5529 1 79 . ASP . 5529 1 80 . TYR . 5529 1 81 . LYS . 5529 1 82 . THR . 5529 1 83 . ARG . 5529 1 84 . GLY . 5529 1 85 . ARG . 5529 1 86 . LYS . 5529 1 87 . LEU . 5529 1 88 . LEU . 5529 1 89 . ARG . 5529 1 90 . PHE . 5529 1 91 . ASN . 5529 1 92 . GLY . 5529 1 93 . PRO . 5529 1 94 . VAL . 5529 1 95 . PRO . 5529 1 96 . PRO . 5529 1 97 . PRO . 5529 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 5529 1 . GLY 2 2 5529 1 . GLU 3 3 5529 1 . TRP 4 4 5529 1 . GLU 5 5 5529 1 . ILE 6 6 5529 1 . ILE 7 7 5529 1 . ASP 8 8 5529 1 . ILE 9 9 5529 1 . GLY 10 10 5529 1 . PRO 11 11 5529 1 . PHE 12 12 5529 1 . THR 13 13 5529 1 . GLN 14 14 5529 1 . ASN 15 15 5529 1 . LEU 16 16 5529 1 . ALA 17 17 5529 1 . LYS 18 18 5529 1 . PHE 19 19 5529 1 . ALA 20 20 5529 1 . VAL 21 21 5529 1 . ASP 22 22 5529 1 . GLU 23 23 5529 1 . GLU 24 24 5529 1 . ASN 25 25 5529 1 . LYS 26 26 5529 1 . ILE 27 27 5529 1 . GLY 28 28 5529 1 . GLN 29 29 5529 1 . TYR 30 30 5529 1 . GLY 31 31 5529 1 . ARG 32 32 5529 1 . LEU 33 33 5529 1 . THR 34 34 5529 1 . PHE 35 35 5529 1 . ASN 36 36 5529 1 . LYS 37 37 5529 1 . VAL 38 38 5529 1 . ILE 39 39 5529 1 . ARG 40 40 5529 1 . PRO 41 41 5529 1 . CYS 42 42 5529 1 . MET 43 43 5529 1 . LYS 44 44 5529 1 . LYS 45 45 5529 1 . THR 46 46 5529 1 . ILE 47 47 5529 1 . TYR 48 48 5529 1 . GLU 49 49 5529 1 . ASN 50 50 5529 1 . GLU 51 51 5529 1 . GLY 52 52 5529 1 . PHE 53 53 5529 1 . ARG 54 54 5529 1 . GLU 55 55 5529 1 . ILE 56 56 5529 1 . LYS 57 57 5529 1 . GLY 58 58 5529 1 . TYR 59 59 5529 1 . GLU 60 60 5529 1 . TYR 61 61 5529 1 . GLN 62 62 5529 1 . LEU 63 63 5529 1 . TYR 64 64 5529 1 . VAL 65 65 5529 1 . TYR 66 66 5529 1 . ALA 67 67 5529 1 . SER 68 68 5529 1 . ASP 69 69 5529 1 . LYS 70 70 5529 1 . LEU 71 71 5529 1 . PHE 72 72 5529 1 . ARG 73 73 5529 1 . ALA 74 74 5529 1 . ASP 75 75 5529 1 . ILE 76 76 5529 1 . SER 77 77 5529 1 . GLU 78 78 5529 1 . ASP 79 79 5529 1 . TYR 80 80 5529 1 . LYS 81 81 5529 1 . THR 82 82 5529 1 . ARG 83 83 5529 1 . GLY 84 84 5529 1 . ARG 85 85 5529 1 . LYS 86 86 5529 1 . LEU 87 87 5529 1 . LEU 88 88 5529 1 . ARG 89 89 5529 1 . PHE 90 90 5529 1 . ASN 91 91 5529 1 . GLY 92 92 5529 1 . PRO 93 93 5529 1 . VAL 94 94 5529 1 . PRO 95 95 5529 1 . PRO 96 96 5529 1 . PRO 97 97 5529 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 5529 _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 $monellin_A_B . 3457 organism . 'Dioscoreophyllum cumminsii' 'serendipity berry' . . Eukaryota Viridiplantae Dioscoreophyllum cumminsii . . . . . . . . . . . . . . . . . . . . . 5529 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 5529 _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 $monellin_A_B . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . PET22B+ . . . . . . 5529 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5529 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 monellin . . . 1 $monellin_A_B . . 2 . . mM . . . . 5529 1 2 'pottasium phosphate buffer' . . . . . . . 18.5 . . mM . . . . 5529 1 3 H2O . . . . . . . 90 . . % . . . . 5529 1 4 D2O . . . . . . . 10 . . % . . . . 5529 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5529 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 monellin [U-15N] . . 1 $monellin_A_B . . 2 . . mM . . . . 5529 2 2 'pottasium phosphate buffer' . . . . . . . 18.5 . . mM . . . . 5529 2 3 H2O . . . . . . . 90 . . % . . . . 5529 2 4 D2O . . . . . . . 10 . . % . . . . 5529 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5529 _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' 18.5 . mM 5529 1 pH 2.9 0.1 n/a 5529 1 pressure 1 . atm 5529 1 temperature 308 0.1 K 5529 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5529 _Software.ID 1 _Software.Name NMRPipe _Software.Version 1.7 _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5529 1 stop_ save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 5529 _Software.ID 2 _Software.Name NMRView _Software.Version 4.0.3 _Software.Details Johnsonn loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5529 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5529 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5529 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5529 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5529 _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 NMR_spectrometer Bruker DRX . 500 . . . 5529 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 5529 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5529 1 2 '3D 15N-separated TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5529 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5529 1 4 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5529 1 5 HNHB . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5529 1 6 HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5529 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5529 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5529 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N-separated TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5529 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5529 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5529 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5529 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5529 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5529 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5529 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5529 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5529 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 GLY HA2 H 1 4.174 0.000 . . . . . . . . . . 5529 1 2 . 1 1 2 2 GLY HA3 H 1 4.319 0.000 . . . . . . . . . . 5529 1 3 . 1 1 2 2 GLY H H 1 8.955 0.000 . . . . . . . . . . 5529 1 4 . 1 1 3 3 GLU HA H 1 4.485 0.000 . . . . . . . . . . 5529 1 5 . 1 1 3 3 GLU HB2 H 1 2.177 0.000 . . . . . . . . . . 5529 1 6 . 1 1 3 3 GLU HB3 H 1 2.056 0.000 . . . . . . . . . . 5529 1 7 . 1 1 3 3 GLU HG2 H 1 2.464 0.000 . . . . . . . . . . 5529 1 8 . 1 1 3 3 GLU H H 1 8.564 0.000 . . . . . . . . . . 5529 1 9 . 1 1 3 3 GLU N N 15 120.764 0.000 . . . . . . . . . . 5529 1 10 . 1 1 4 4 TRP HA H 1 4.848 0.000 . . . . . . . . . . 5529 1 11 . 1 1 4 4 TRP HB2 H 1 3.177 0.000 . . . . . . . . . . 5529 1 12 . 1 1 4 4 TRP HD1 H 1 7.418 0.000 . . . . . . . . . . 5529 1 13 . 1 1 4 4 TRP HE1 H 1 10.107 0.000 . . . . . . . . . . 5529 1 14 . 1 1 4 4 TRP HE3 H 1 7.363 0.000 . . . . . . . . . . 5529 1 15 . 1 1 4 4 TRP HH2 H 1 7.413 0.000 . . . . . . . . . . 5529 1 16 . 1 1 4 4 TRP H H 1 8.264 0.000 . . . . . . . . . . 5529 1 17 . 1 1 4 4 TRP HZ2 H 1 6.886 0.000 . . . . . . . . . . 5529 1 18 . 1 1 4 4 TRP HZ3 H 1 6.885 0.000 . . . . . . . . . . 5529 1 19 . 1 1 4 4 TRP NE1 N 15 130.025 0.000 . . . . . . . . . . 5529 1 20 . 1 1 4 4 TRP N N 15 121.007 0.000 . . . . . . . . . . 5529 1 21 . 1 1 5 5 GLU HA H 1 4.927 0.000 . . . . . . . . . . 5529 1 22 . 1 1 5 5 GLU HB2 H 1 2.256 0.000 . . . . . . . . . . 5529 1 23 . 1 1 5 5 GLU HB3 H 1 2.138 0.000 . . . . . . . . . . 5529 1 24 . 1 1 5 5 GLU HG2 H 1 2.594 0.000 . . . . . . . . . . 5529 1 25 . 1 1 5 5 GLU H H 1 9.577 0.000 . . . . . . . . . . 5529 1 26 . 1 1 5 5 GLU N N 15 122.856 0.000 . . . . . . . . . . 5529 1 27 . 1 1 6 6 ILE HA H 1 4.840 0.000 . . . . . . . . . . 5529 1 28 . 1 1 6 6 ILE HB H 1 1.981 0.000 . . . . . . . . . . 5529 1 29 . 1 1 6 6 ILE HG12 H 1 1.780 0.000 . . . . . . . . . . 5529 1 30 . 1 1 6 6 ILE HG13 H 1 1.395 0.000 . . . . . . . . . . 5529 1 31 . 1 1 6 6 ILE H H 1 8.761 0.000 . . . . . . . . . . 5529 1 32 . 1 1 6 6 ILE HD11 H 1 1.000 0.000 . . . . . . . . . . 5529 1 33 . 1 1 6 6 ILE HD12 H 1 1.000 0.000 . . . . . . . . . . 5529 1 34 . 1 1 6 6 ILE HD13 H 1 1.000 0.000 . . . . . . . . . . 5529 1 35 . 1 1 6 6 ILE HG21 H 1 1.131 0.000 . . . . . . . . . . 5529 1 36 . 1 1 6 6 ILE HG22 H 1 1.131 0.000 . . . . . . . . . . 5529 1 37 . 1 1 6 6 ILE HG23 H 1 1.131 0.000 . . . . . . . . . . 5529 1 38 . 1 1 6 6 ILE N N 15 125.476 0.000 . . . . . . . . . . 5529 1 39 . 1 1 7 7 ILE HA H 1 4.853 0.000 . . . . . . . . . . 5529 1 40 . 1 1 7 7 ILE HB H 1 2.133 0.000 . . . . . . . . . . 5529 1 41 . 1 1 7 7 ILE HG12 H 1 1.503 0.000 . . . . . . . . . . 5529 1 42 . 1 1 7 7 ILE H H 1 8.586 0.000 . . . . . . . . . . 5529 1 43 . 1 1 7 7 ILE HD11 H 1 1.130 0.000 . . . . . . . . . . 5529 1 44 . 1 1 7 7 ILE HD12 H 1 1.130 0.000 . . . . . . . . . . 5529 1 45 . 1 1 7 7 ILE HD13 H 1 1.130 0.000 . . . . . . . . . . 5529 1 46 . 1 1 7 7 ILE HG21 H 1 1.028 0.000 . . . . . . . . . . 5529 1 47 . 1 1 7 7 ILE HG22 H 1 1.028 0.000 . . . . . . . . . . 5529 1 48 . 1 1 7 7 ILE HG23 H 1 1.028 0.000 . . . . . . . . . . 5529 1 49 . 1 1 7 7 ILE N N 15 123.240 0.000 . . . . . . . . . . 5529 1 50 . 1 1 8 8 ASP HA H 1 4.870 0.000 . . . . . . . . . . 5529 1 51 . 1 1 8 8 ASP HB2 H 1 3.162 0.000 . . . . . . . . . . 5529 1 52 . 1 1 8 8 ASP H H 1 8.263 0.000 . . . . . . . . . . 5529 1 53 . 1 1 8 8 ASP N N 15 120.637 0.000 . . . . . . . . . . 5529 1 54 . 1 1 9 9 ILE HA H 1 4.377 0.000 . . . . . . . . . . 5529 1 55 . 1 1 9 9 ILE HB H 1 1.985 0.000 . . . . . . . . . . 5529 1 56 . 1 1 9 9 ILE HG12 H 1 1.950 0.000 . . . . . . . . . . 5529 1 57 . 1 1 9 9 ILE HG13 H 1 1.890 0.000 . . . . . . . . . . 5529 1 58 . 1 1 9 9 ILE H H 1 8.226 0.000 . . . . . . . . . . 5529 1 59 . 1 1 9 9 ILE HD11 H 1 0.996 0.000 . . . . . . . . . . 5529 1 60 . 1 1 9 9 ILE HD12 H 1 0.996 0.000 . . . . . . . . . . 5529 1 61 . 1 1 9 9 ILE HD13 H 1 0.996 0.000 . . . . . . . . . . 5529 1 62 . 1 1 9 9 ILE HG21 H 1 1.323 0.000 . . . . . . . . . . 5529 1 63 . 1 1 9 9 ILE HG22 H 1 1.323 0.000 . . . . . . . . . . 5529 1 64 . 1 1 9 9 ILE HG23 H 1 1.323 0.000 . . . . . . . . . . 5529 1 65 . 1 1 9 9 ILE N N 15 117.866 0.000 . . . . . . . . . . 5529 1 66 . 1 1 10 10 GLY HA2 H 1 4.302 0.000 . . . . . . . . . . 5529 1 67 . 1 1 10 10 GLY H H 1 7.938 0.000 . . . . . . . . . . 5529 1 68 . 1 1 10 10 GLY N N 15 113.666 0.000 . . . . . . . . . . 5529 1 69 . 1 1 11 11 PRO HA H 1 4.302 0.000 . . . . . . . . . . 5529 1 70 . 1 1 11 11 PRO HB2 H 1 2.297 0.000 . . . . . . . . . . 5529 1 71 . 1 1 11 11 PRO HB3 H 1 2.509 0.000 . . . . . . . . . . 5529 1 72 . 1 1 11 11 PRO HD2 H 1 3.892 0.000 . . . . . . . . . . 5529 1 73 . 1 1 11 11 PRO HD3 H 1 3.756 0.000 . . . . . . . . . . 5529 1 74 . 1 1 11 11 PRO HG2 H 1 2.140 0.000 . . . . . . . . . . 5529 1 75 . 1 1 11 11 PRO HG3 H 1 2.030 0.000 . . . . . . . . . . 5529 1 76 . 1 1 12 12 PHE HA H 1 4.389 0.000 . . . . . . . . . . 5529 1 77 . 1 1 12 12 PHE HB2 H 1 3.333 0.000 . . . . . . . . . . 5529 1 78 . 1 1 12 12 PHE HB3 H 1 3.137 0.000 . . . . . . . . . . 5529 1 79 . 1 1 12 12 PHE H H 1 8.531 0.000 . . . . . . . . . . 5529 1 80 . 1 1 12 12 PHE N N 15 118.376 0.000 . . . . . . . . . . 5529 1 81 . 1 1 13 13 THR HA H 1 3.724 0.000 . . . . . . . . . . 5529 1 82 . 1 1 13 13 THR HB H 1 4.396 0.000 . . . . . . . . . . 5529 1 83 . 1 1 13 13 THR H H 1 7.877 0.000 . . . . . . . . . . 5529 1 84 . 1 1 13 13 THR HG21 H 1 1.505 0.000 . . . . . . . . . . 5529 1 85 . 1 1 13 13 THR HG22 H 1 1.505 0.000 . . . . . . . . . . 5529 1 86 . 1 1 13 13 THR HG23 H 1 1.505 0.000 . . . . . . . . . . 5529 1 87 . 1 1 13 13 THR N N 15 113.474 0.000 . . . . . . . . . . 5529 1 88 . 1 1 14 14 GLN HA H 1 3.989 0.000 . . . . . . . . . . 5529 1 89 . 1 1 14 14 GLN HB2 H 1 2.288 0.000 . . . . . . . . . . 5529 1 90 . 1 1 14 14 GLN HB3 H 1 2.156 0.000 . . . . . . . . . . 5529 1 91 . 1 1 14 14 GLN HE21 H 1 7.463 0.000 . . . . . . . . . . 5529 1 92 . 1 1 14 14 GLN HE22 H 1 7.001 0.000 . . . . . . . . . . 5529 1 93 . 1 1 14 14 GLN HG2 H 1 2.477 0.000 . . . . . . . . . . 5529 1 94 . 1 1 14 14 GLN H H 1 8.495 0.000 . . . . . . . . . . 5529 1 95 . 1 1 14 14 GLN NE2 N 15 111.816 0.000 . . . . . . . . . . 5529 1 96 . 1 1 14 14 GLN N N 15 121.814 0.000 . . . . . . . . . . 5529 1 97 . 1 1 15 15 ASN HA H 1 4.322 0.000 . . . . . . . . . . 5529 1 98 . 1 1 15 15 ASN HB2 H 1 2.897 0.000 . . . . . . . . . . 5529 1 99 . 1 1 15 15 ASN HB3 H 1 2.744 0.000 . . . . . . . . . . 5529 1 100 . 1 1 15 15 ASN HD21 H 1 7.525 0.000 . . . . . . . . . . 5529 1 101 . 1 1 15 15 ASN HD22 H 1 6.985 0.000 . . . . . . . . . . 5529 1 102 . 1 1 15 15 ASN H H 1 8.026 0.000 . . . . . . . . . . 5529 1 103 . 1 1 15 15 ASN ND2 N 15 113.687 0.000 . . . . . . . . . . 5529 1 104 . 1 1 15 15 ASN N N 15 117.736 0.000 . . . . . . . . . . 5529 1 105 . 1 1 16 16 LEU HA H 1 3.837 0.000 . . . . . . . . . . 5529 1 106 . 1 1 16 16 LEU HB2 H 1 1.638 0.000 . . . . . . . . . . 5529 1 107 . 1 1 16 16 LEU HG H 1 1.104 0.000 . . . . . . . . . . 5529 1 108 . 1 1 16 16 LEU H H 1 7.694 0.000 . . . . . . . . . . 5529 1 109 . 1 1 16 16 LEU HD11 H 1 0.292 0.000 . . . . . . . . . . 5529 1 110 . 1 1 16 16 LEU HD12 H 1 0.292 0.000 . . . . . . . . . . 5529 1 111 . 1 1 16 16 LEU HD13 H 1 0.292 0.000 . . . . . . . . . . 5529 1 112 . 1 1 16 16 LEU HD21 H 1 -0.027 0.000 . . . . . . . . . . 5529 1 113 . 1 1 16 16 LEU HD22 H 1 -0.027 0.000 . . . . . . . . . . 5529 1 114 . 1 1 16 16 LEU HD23 H 1 -0.027 0.000 . . . . . . . . . . 5529 1 115 . 1 1 16 16 LEU N N 15 122.625 0.000 . . . . . . . . . . 5529 1 116 . 1 1 17 17 ALA HA H 1 3.834 0.000 . . . . . . . . . . 5529 1 117 . 1 1 17 17 ALA H H 1 7.991 0.000 . . . . . . . . . . 5529 1 118 . 1 1 17 17 ALA HB1 H 1 1.539 0.000 . . . . . . . . . . 5529 1 119 . 1 1 17 17 ALA HB2 H 1 1.539 0.000 . . . . . . . . . . 5529 1 120 . 1 1 17 17 ALA HB3 H 1 1.539 0.000 . . . . . . . . . . 5529 1 121 . 1 1 18 18 LYS HA H 1 3.419 0.000 . . . . . . . . . . 5529 1 122 . 1 1 18 18 LYS HB2 H 1 1.486 0.000 . . . . . . . . . . 5529 1 123 . 1 1 18 18 LYS HD2 H 1 1.699 0.000 . . . . . . . . . . 5529 1 124 . 1 1 18 18 LYS HG2 H 1 0.860 0.000 . . . . . . . . . . 5529 1 125 . 1 1 18 18 LYS H H 1 7.889 0.000 . . . . . . . . . . 5529 1 126 . 1 1 18 18 LYS N N 15 123.491 0.000 . . . . . . . . . . 5529 1 127 . 1 1 19 19 PHE HA H 1 4.333 0.000 . . . . . . . . . . 5529 1 128 . 1 1 19 19 PHE HB2 H 1 3.399 0.000 . . . . . . . . . . 5529 1 129 . 1 1 19 19 PHE HB3 H 1 3.293 0.000 . . . . . . . . . . 5529 1 130 . 1 1 19 19 PHE H H 1 7.779 0.000 . . . . . . . . . . 5529 1 131 . 1 1 19 19 PHE HZ H 1 7.091 0.000 . . . . . . . . . . 5529 1 132 . 1 1 19 19 PHE N N 15 120.501 0.000 . . . . . . . . . . 5529 1 133 . 1 1 20 20 ALA HA H 1 3.614 0.000 . . . . . . . . . . 5529 1 134 . 1 1 20 20 ALA H H 1 8.198 0.000 . . . . . . . . . . 5529 1 135 . 1 1 20 20 ALA HB1 H 1 1.631 0.000 . . . . . . . . . . 5529 1 136 . 1 1 20 20 ALA HB2 H 1 1.631 0.000 . . . . . . . . . . 5529 1 137 . 1 1 20 20 ALA HB3 H 1 1.631 0.000 . . . . . . . . . . 5529 1 138 . 1 1 20 20 ALA N N 15 121.425 0.000 . . . . . . . . . . 5529 1 139 . 1 1 21 21 VAL HA H 1 3.044 0.000 . . . . . . . . . . 5529 1 140 . 1 1 21 21 VAL HB H 1 2.132 0.000 . . . . . . . . . . 5529 1 141 . 1 1 21 21 VAL H H 1 7.984 0.000 . . . . . . . . . . 5529 1 142 . 1 1 21 21 VAL HG11 H 1 1.169 0.000 . . . . . . . . . . 5529 1 143 . 1 1 21 21 VAL HG12 H 1 1.169 0.000 . . . . . . . . . . 5529 1 144 . 1 1 21 21 VAL HG13 H 1 1.169 0.000 . . . . . . . . . . 5529 1 145 . 1 1 21 21 VAL HG21 H 1 0.815 0.000 . . . . . . . . . . 5529 1 146 . 1 1 21 21 VAL HG22 H 1 0.815 0.000 . . . . . . . . . . 5529 1 147 . 1 1 21 21 VAL HG23 H 1 0.815 0.000 . . . . . . . . . . 5529 1 148 . 1 1 21 21 VAL N N 15 116.959 0.000 . . . . . . . . . . 5529 1 149 . 1 1 22 22 ASP HA H 1 4.322 0.000 . . . . . . . . . . 5529 1 150 . 1 1 22 22 ASP HB2 H 1 2.981 0.000 . . . . . . . . . . 5529 1 151 . 1 1 22 22 ASP HB3 H 1 2.788 0.000 . . . . . . . . . . 5529 1 152 . 1 1 22 22 ASP H H 1 8.447 0.000 . . . . . . . . . . 5529 1 153 . 1 1 22 22 ASP N N 15 121.010 0.000 . . . . . . . . . . 5529 1 154 . 1 1 23 23 GLU HA H 1 3.937 0.000 . . . . . . . . . . 5529 1 155 . 1 1 23 23 GLU HB2 H 1 1.755 0.000 . . . . . . . . . . 5529 1 156 . 1 1 23 23 GLU HB3 H 1 1.664 0.000 . . . . . . . . . . 5529 1 157 . 1 1 23 23 GLU HG2 H 1 1.958 0.000 . . . . . . . . . . 5529 1 158 . 1 1 23 23 GLU H H 1 8.422 0.000 . . . . . . . . . . 5529 1 159 . 1 1 23 23 GLU N N 15 119.219 0.000 . . . . . . . . . . 5529 1 160 . 1 1 24 24 GLU HA H 1 3.867 0.000 . . . . . . . . . . 5529 1 161 . 1 1 24 24 GLU HB2 H 1 1.214 0.000 . . . . . . . . . . 5529 1 162 . 1 1 24 24 GLU HB3 H 1 1.106 0.000 . . . . . . . . . . 5529 1 163 . 1 1 24 24 GLU HG2 H 1 1.750 0.000 . . . . . . . . . . 5529 1 164 . 1 1 24 24 GLU H H 1 8.349 0.000 . . . . . . . . . . 5529 1 165 . 1 1 24 24 GLU N N 15 122.957 0.000 . . . . . . . . . . 5529 1 166 . 1 1 25 25 ASN HA H 1 4.640 0.000 . . . . . . . . . . 5529 1 167 . 1 1 25 25 ASN HB2 H 1 3.011 0.000 . . . . . . . . . . 5529 1 168 . 1 1 25 25 ASN HB3 H 1 2.735 0.000 . . . . . . . . . . 5529 1 169 . 1 1 25 25 ASN HD21 H 1 7.682 0.000 . . . . . . . . . . 5529 1 170 . 1 1 25 25 ASN HD22 H 1 7.473 0.000 . . . . . . . . . . 5529 1 171 . 1 1 25 25 ASN H H 1 8.647 0.000 . . . . . . . . . . 5529 1 172 . 1 1 25 25 ASN ND2 N 15 110.251 0.000 . . . . . . . . . . 5529 1 173 . 1 1 25 25 ASN N N 15 122.663 0.000 . . . . . . . . . . 5529 1 174 . 1 1 26 26 LYS HA H 1 4.117 0.000 . . . . . . . . . . 5529 1 175 . 1 1 26 26 LYS HB2 H 1 1.973 0.000 . . . . . . . . . . 5529 1 176 . 1 1 26 26 LYS HD2 H 1 1.635 0.000 . . . . . . . . . . 5529 1 177 . 1 1 26 26 LYS HE2 H 1 3.000 0.000 . . . . . . . . . . 5529 1 178 . 1 1 26 26 LYS HG2 H 1 1.441 0.000 . . . . . . . . . . 5529 1 179 . 1 1 26 26 LYS H H 1 7.294 0.000 . . . . . . . . . . 5529 1 180 . 1 1 26 26 LYS N N 15 120.090 0.000 . . . . . . . . . . 5529 1 181 . 1 1 27 27 ILE HA H 1 3.901 0.000 . . . . . . . . . . 5529 1 182 . 1 1 27 27 ILE HB H 1 1.907 0.000 . . . . . . . . . . 5529 1 183 . 1 1 27 27 ILE HG12 H 1 1.527 0.000 . . . . . . . . . . 5529 1 184 . 1 1 27 27 ILE HG13 H 1 1.193 0.000 . . . . . . . . . . 5529 1 185 . 1 1 27 27 ILE H H 1 7.448 0.000 . . . . . . . . . . 5529 1 186 . 1 1 27 27 ILE HD11 H 1 0.877 0.000 . . . . . . . . . . 5529 1 187 . 1 1 27 27 ILE HD12 H 1 0.877 0.000 . . . . . . . . . . 5529 1 188 . 1 1 27 27 ILE HD13 H 1 0.877 0.000 . . . . . . . . . . 5529 1 189 . 1 1 27 27 ILE HG21 H 1 1.034 0.000 . . . . . . . . . . 5529 1 190 . 1 1 27 27 ILE HG22 H 1 1.034 0.000 . . . . . . . . . . 5529 1 191 . 1 1 27 27 ILE HG23 H 1 1.034 0.000 . . . . . . . . . . 5529 1 192 . 1 1 27 27 ILE N N 15 119.803 0.000 . . . . . . . . . . 5529 1 193 . 1 1 28 28 GLY HA2 H 1 4.136 0.000 . . . . . . . . . . 5529 1 194 . 1 1 28 28 GLY HA3 H 1 3.850 0.000 . . . . . . . . . . 5529 1 195 . 1 1 28 28 GLY H H 1 8.238 0.000 . . . . . . . . . . 5529 1 196 . 1 1 28 28 GLY N N 15 104.902 0.000 . . . . . . . . . . 5529 1 197 . 1 1 29 29 GLN HA H 1 4.017 0.000 . . . . . . . . . . 5529 1 198 . 1 1 29 29 GLN HB2 H 1 1.754 0.000 . . . . . . . . . . 5529 1 199 . 1 1 29 29 GLN HE21 H 1 6.624 0.000 . . . . . . . . . . 5529 1 200 . 1 1 29 29 GLN HE22 H 1 6.460 0.000 . . . . . . . . . . 5529 1 201 . 1 1 29 29 GLN HG2 H 1 1.997 0.000 . . . . . . . . . . 5529 1 202 . 1 1 29 29 GLN H H 1 6.873 0.000 . . . . . . . . . . 5529 1 203 . 1 1 29 29 GLN NE2 N 15 111.989 0.000 . . . . . . . . . . 5529 1 204 . 1 1 29 29 GLN N N 15 119.638 0.000 . . . . . . . . . . 5529 1 205 . 1 1 30 30 TYR HA H 1 4.816 0.000 . . . . . . . . . . 5529 1 206 . 1 1 30 30 TYR HB2 H 1 3.537 0.000 . . . . . . . . . . 5529 1 207 . 1 1 30 30 TYR HB3 H 1 2.421 0.000 . . . . . . . . . . 5529 1 208 . 1 1 30 30 TYR HD1 H 1 7.153 0.000 . . . . . . . . . . 5529 1 209 . 1 1 30 30 TYR HE1 H 1 7.170 0.000 . . . . . . . . . . 5529 1 210 . 1 1 30 30 TYR H H 1 8.609 0.000 . . . . . . . . . . 5529 1 211 . 1 1 30 30 TYR N N 15 117.307 0.000 . . . . . . . . . . 5529 1 212 . 1 1 31 31 GLY HA2 H 1 4.166 0.000 . . . . . . . . . . 5529 1 213 . 1 1 31 31 GLY HA3 H 1 3.765 0.000 . . . . . . . . . . 5529 1 214 . 1 1 31 31 GLY H H 1 7.349 0.000 . . . . . . . . . . 5529 1 215 . 1 1 31 31 GLY N N 15 107.330 0.000 . . . . . . . . . . 5529 1 216 . 1 1 32 32 ARG HA H 1 4.326 0.000 . . . . . . . . . . 5529 1 217 . 1 1 32 32 ARG HB2 H 1 1.806 0.000 . . . . . . . . . . 5529 1 218 . 1 1 32 32 ARG HB3 H 1 1.697 0.000 . . . . . . . . . . 5529 1 219 . 1 1 32 32 ARG HD2 H 1 3.192 0.000 . . . . . . . . . . 5529 1 220 . 1 1 32 32 ARG HG2 H 1 1.530 0.000 . . . . . . . . . . 5529 1 221 . 1 1 32 32 ARG H H 1 8.449 0.000 . . . . . . . . . . 5529 1 222 . 1 1 32 32 ARG HE H 1 7.158 0.000 . . . . . . . . . . 5529 1 223 . 1 1 32 32 ARG NE N 15 115.143 0.000 . . . . . . . . . . 5529 1 224 . 1 1 32 32 ARG N N 15 123.728 0.000 . . . . . . . . . . 5529 1 225 . 1 1 33 33 LEU HA H 1 4.899 0.000 . . . . . . . . . . 5529 1 226 . 1 1 33 33 LEU HB2 H 1 1.747 0.000 . . . . . . . . . . 5529 1 227 . 1 1 33 33 LEU HB3 H 1 0.986 0.000 . . . . . . . . . . 5529 1 228 . 1 1 33 33 LEU HG H 1 1.591 0.000 . . . . . . . . . . 5529 1 229 . 1 1 33 33 LEU H H 1 9.698 0.000 . . . . . . . . . . 5529 1 230 . 1 1 33 33 LEU HD11 H 1 0.824 0.000 . . . . . . . . . . 5529 1 231 . 1 1 33 33 LEU HD12 H 1 0.824 0.000 . . . . . . . . . . 5529 1 232 . 1 1 33 33 LEU HD13 H 1 0.824 0.000 . . . . . . . . . . 5529 1 233 . 1 1 33 33 LEU HD21 H 1 0.304 0.000 . . . . . . . . . . 5529 1 234 . 1 1 33 33 LEU HD22 H 1 0.304 0.000 . . . . . . . . . . 5529 1 235 . 1 1 33 33 LEU HD23 H 1 0.304 0.000 . . . . . . . . . . 5529 1 236 . 1 1 33 33 LEU N N 15 130.486 0.000 . . . . . . . . . . 5529 1 237 . 1 1 34 34 THR HA H 1 4.525 0.000 . . . . . . . . . . 5529 1 238 . 1 1 34 34 THR HB H 1 4.032 0.000 . . . . . . . . . . 5529 1 239 . 1 1 34 34 THR H H 1 8.301 0.000 . . . . . . . . . . 5529 1 240 . 1 1 34 34 THR HG21 H 1 1.262 0.000 . . . . . . . . . . 5529 1 241 . 1 1 34 34 THR HG22 H 1 1.262 0.000 . . . . . . . . . . 5529 1 242 . 1 1 34 34 THR HG23 H 1 1.262 0.000 . . . . . . . . . . 5529 1 243 . 1 1 34 34 THR N N 15 118.001 0.000 . . . . . . . . . . 5529 1 244 . 1 1 35 35 PHE HA H 1 4.142 0.000 . . . . . . . . . . 5529 1 245 . 1 1 35 35 PHE HB2 H 1 3.227 0.000 . . . . . . . . . . 5529 1 246 . 1 1 35 35 PHE HB3 H 1 3.103 0.000 . . . . . . . . . . 5529 1 247 . 1 1 35 35 PHE H H 1 9.397 0.000 . . . . . . . . . . 5529 1 248 . 1 1 35 35 PHE HZ H 1 7.730 0.000 . . . . . . . . . . 5529 1 249 . 1 1 35 35 PHE N N 15 128.406 0.000 . . . . . . . . . . 5529 1 250 . 1 1 36 36 ASN HA H 1 4.831 0.000 . . . . . . . . . . 5529 1 251 . 1 1 36 36 ASN HB2 H 1 2.831 0.000 . . . . . . . . . . 5529 1 252 . 1 1 36 36 ASN HB3 H 1 2.553 0.000 . . . . . . . . . . 5529 1 253 . 1 1 36 36 ASN HD21 H 1 7.079 0.000 . . . . . . . . . . 5529 1 254 . 1 1 36 36 ASN HD22 H 1 6.964 0.000 . . . . . . . . . . 5529 1 255 . 1 1 36 36 ASN H H 1 8.621 0.000 . . . . . . . . . . 5529 1 256 . 1 1 36 36 ASN ND2 N 15 108.018 0.000 . . . . . . . . . . 5529 1 257 . 1 1 36 36 ASN N N 15 126.002 0.000 . . . . . . . . . . 5529 1 258 . 1 1 37 37 LYS HA H 1 4.493 0.000 . . . . . . . . . . 5529 1 259 . 1 1 37 37 LYS HB2 H 1 2.159 0.000 . . . . . . . . . . 5529 1 260 . 1 1 37 37 LYS HD2 H 1 1.786 0.000 . . . . . . . . . . 5529 1 261 . 1 1 37 37 LYS HG2 H 1 1.197 0.000 . . . . . . . . . . 5529 1 262 . 1 1 37 37 LYS H H 1 7.273 0.000 . . . . . . . . . . 5529 1 263 . 1 1 37 37 LYS N N 15 111.296 0.000 . . . . . . . . . . 5529 1 264 . 1 1 38 38 VAL HA H 1 5.144 0.000 . . . . . . . . . . 5529 1 265 . 1 1 38 38 VAL HB H 1 2.124 0.000 . . . . . . . . . . 5529 1 266 . 1 1 38 38 VAL H H 1 8.710 0.000 . . . . . . . . . . 5529 1 267 . 1 1 38 38 VAL HG11 H 1 1.260 0.000 . . . . . . . . . . 5529 1 268 . 1 1 38 38 VAL HG12 H 1 1.260 0.000 . . . . . . . . . . 5529 1 269 . 1 1 38 38 VAL HG13 H 1 1.260 0.000 . . . . . . . . . . 5529 1 270 . 1 1 38 38 VAL HG21 H 1 1.204 0.000 . . . . . . . . . . 5529 1 271 . 1 1 38 38 VAL HG22 H 1 1.204 0.000 . . . . . . . . . . 5529 1 272 . 1 1 38 38 VAL HG23 H 1 1.204 0.000 . . . . . . . . . . 5529 1 273 . 1 1 38 38 VAL N N 15 122.231 0.000 . . . . . . . . . . 5529 1 274 . 1 1 39 39 ILE HA H 1 4.946 0.000 . . . . . . . . . . 5529 1 275 . 1 1 39 39 ILE HB H 1 2.155 0.000 . . . . . . . . . . 5529 1 276 . 1 1 39 39 ILE HG12 H 1 2.143 0.000 . . . . . . . . . . 5529 1 277 . 1 1 39 39 ILE HG13 H 1 1.434 0.000 . . . . . . . . . . 5529 1 278 . 1 1 39 39 ILE H H 1 7.853 0.000 . . . . . . . . . . 5529 1 279 . 1 1 39 39 ILE HD11 H 1 0.810 0.000 . . . . . . . . . . 5529 1 280 . 1 1 39 39 ILE HD12 H 1 0.810 0.000 . . . . . . . . . . 5529 1 281 . 1 1 39 39 ILE HD13 H 1 0.810 0.000 . . . . . . . . . . 5529 1 282 . 1 1 39 39 ILE HG21 H 1 1.072 0.000 . . . . . . . . . . 5529 1 283 . 1 1 39 39 ILE HG22 H 1 1.072 0.000 . . . . . . . . . . 5529 1 284 . 1 1 39 39 ILE HG23 H 1 1.072 0.000 . . . . . . . . . . 5529 1 285 . 1 1 39 39 ILE N N 15 118.232 0.000 . . . . . . . . . . 5529 1 286 . 1 1 40 40 ARG HA H 1 4.403 0.000 . . . . . . . . . . 5529 1 287 . 1 1 40 40 ARG HB2 H 1 1.941 0.000 . . . . . . . . . . 5529 1 288 . 1 1 40 40 ARG HD2 H 1 3.356 0.000 . . . . . . . . . . 5529 1 289 . 1 1 40 40 ARG HG2 H 1 1.863 0.000 . . . . . . . . . . 5529 1 290 . 1 1 40 40 ARG H H 1 8.273 0.000 . . . . . . . . . . 5529 1 291 . 1 1 40 40 ARG HE H 1 7.419 0.000 . . . . . . . . . . 5529 1 292 . 1 1 40 40 ARG NE N 15 115.825 0.000 . . . . . . . . . . 5529 1 293 . 1 1 40 40 ARG N N 15 119.952 0.000 . . . . . . . . . . 5529 1 294 . 1 1 41 41 PRO HA H 1 4.397 0.000 . . . . . . . . . . 5529 1 295 . 1 1 42 42 CYS HA H 1 5.055 0.000 . . . . . . . . . . 5529 1 296 . 1 1 42 42 CYS HB2 H 1 3.119 0.000 . . . . . . . . . . 5529 1 297 . 1 1 42 42 CYS HB3 H 1 2.888 0.000 . . . . . . . . . . 5529 1 298 . 1 1 42 42 CYS HG H 1 2.246 0.000 . . . . . . . . . . 5529 1 299 . 1 1 42 42 CYS H H 1 9.031 0.000 . . . . . . . . . . 5529 1 300 . 1 1 42 42 CYS N N 15 125.796 0.000 . . . . . . . . . . 5529 1 301 . 1 1 43 43 MET HA H 1 5.863 0.000 . . . . . . . . . . 5529 1 302 . 1 1 43 43 MET HB2 H 1 1.808 0.000 . . . . . . . . . . 5529 1 303 . 1 1 43 43 MET HG2 H 1 2.448 0.000 . . . . . . . . . . 5529 1 304 . 1 1 43 43 MET HG3 H 1 2.264 0.000 . . . . . . . . . . 5529 1 305 . 1 1 43 43 MET H H 1 8.444 0.000 . . . . . . . . . . 5529 1 306 . 1 1 43 43 MET N N 15 124.013 0.000 . . . . . . . . . . 5529 1 307 . 1 1 44 44 LYS HA H 1 5.693 0.000 . . . . . . . . . . 5529 1 308 . 1 1 44 44 LYS HB2 H 1 1.728 0.000 . . . . . . . . . . 5529 1 309 . 1 1 44 44 LYS HB3 H 1 1.682 0.000 . . . . . . . . . . 5529 1 310 . 1 1 44 44 LYS HD2 H 1 1.458 0.000 . . . . . . . . . . 5529 1 311 . 1 1 44 44 LYS HE2 H 1 2.464 0.000 . . . . . . . . . . 5529 1 312 . 1 1 44 44 LYS HE3 H 1 2.424 0.000 . . . . . . . . . . 5529 1 313 . 1 1 44 44 LYS HG2 H 1 1.136 0.000 . . . . . . . . . . 5529 1 314 . 1 1 44 44 LYS HG3 H 1 0.885 0.000 . . . . . . . . . . 5529 1 315 . 1 1 44 44 LYS H H 1 9.736 0.000 . . . . . . . . . . 5529 1 316 . 1 1 44 44 LYS N N 15 123.919 0.000 . . . . . . . . . . 5529 1 317 . 1 1 45 45 LYS HA H 1 4.780 0.000 . . . . . . . . . . 5529 1 318 . 1 1 45 45 LYS HB2 H 1 0.787 0.000 . . . . . . . . . . 5529 1 319 . 1 1 45 45 LYS HB3 H 1 0.457 0.000 . . . . . . . . . . 5529 1 320 . 1 1 45 45 LYS HD2 H 1 0.602 0.000 . . . . . . . . . . 5529 1 321 . 1 1 45 45 LYS HE2 H 1 2.232 0.000 . . . . . . . . . . 5529 1 322 . 1 1 45 45 LYS HE3 H 1 2.074 0.000 . . . . . . . . . . 5529 1 323 . 1 1 45 45 LYS HG2 H 1 0.567 0.000 . . . . . . . . . . 5529 1 324 . 1 1 45 45 LYS H H 1 9.347 0.000 . . . . . . . . . . 5529 1 325 . 1 1 45 45 LYS N N 15 128.213 0.000 . . . . . . . . . . 5529 1 326 . 1 1 46 46 THR HA H 1 4.318 0.000 . . . . . . . . . . 5529 1 327 . 1 1 46 46 THR HB H 1 3.826 0.000 . . . . . . . . . . 5529 1 328 . 1 1 46 46 THR H H 1 8.590 0.000 . . . . . . . . . . 5529 1 329 . 1 1 46 46 THR HG21 H 1 0.583 0.000 . . . . . . . . . . 5529 1 330 . 1 1 46 46 THR HG22 H 1 0.583 0.000 . . . . . . . . . . 5529 1 331 . 1 1 46 46 THR HG23 H 1 0.583 0.000 . . . . . . . . . . 5529 1 332 . 1 1 46 46 THR N N 15 122.993 0.000 . . . . . . . . . . 5529 1 333 . 1 1 47 47 ILE HA H 1 4.120 0.000 . . . . . . . . . . 5529 1 334 . 1 1 47 47 ILE HB H 1 1.430 0.000 . . . . . . . . . . 5529 1 335 . 1 1 47 47 ILE HG12 H 1 1.184 0.000 . . . . . . . . . . 5529 1 336 . 1 1 47 47 ILE HG13 H 1 0.954 0.000 . . . . . . . . . . 5529 1 337 . 1 1 47 47 ILE H H 1 8.471 0.000 . . . . . . . . . . 5529 1 338 . 1 1 47 47 ILE HD11 H 1 0.621 0.000 . . . . . . . . . . 5529 1 339 . 1 1 47 47 ILE HD12 H 1 0.621 0.000 . . . . . . . . . . 5529 1 340 . 1 1 47 47 ILE HD13 H 1 0.621 0.000 . . . . . . . . . . 5529 1 341 . 1 1 47 47 ILE HG21 H 1 0.807 0.000 . . . . . . . . . . 5529 1 342 . 1 1 47 47 ILE HG22 H 1 0.807 0.000 . . . . . . . . . . 5529 1 343 . 1 1 47 47 ILE HG23 H 1 0.807 0.000 . . . . . . . . . . 5529 1 344 . 1 1 47 47 ILE N N 15 127.481 0.000 . . . . . . . . . . 5529 1 345 . 1 1 48 48 TYR HA H 1 4.907 0.000 . . . . . . . . . . 5529 1 346 . 1 1 48 48 TYR HB2 H 1 3.017 0.000 . . . . . . . . . . 5529 1 347 . 1 1 48 48 TYR HB3 H 1 2.703 0.000 . . . . . . . . . . 5529 1 348 . 1 1 48 48 TYR HD1 H 1 6.907 0.000 . . . . . . . . . . 5529 1 349 . 1 1 48 48 TYR HE1 H 1 6.659 0.000 . . . . . . . . . . 5529 1 350 . 1 1 48 48 TYR H H 1 8.739 0.000 . . . . . . . . . . 5529 1 351 . 1 1 48 48 TYR N N 15 127.213 0.000 . . . . . . . . . . 5529 1 352 . 1 1 49 49 GLU HA H 1 4.426 0.000 . . . . . . . . . . 5529 1 353 . 1 1 49 49 GLU HB2 H 1 1.995 0.000 . . . . . . . . . . 5529 1 354 . 1 1 49 49 GLU HB3 H 1 2.114 0.000 . . . . . . . . . . 5529 1 355 . 1 1 49 49 GLU HG2 H 1 2.426 0.000 . . . . . . . . . . 5529 1 356 . 1 1 49 49 GLU HG3 H 1 2.342 0.000 . . . . . . . . . . 5529 1 357 . 1 1 49 49 GLU H H 1 8.851 0.000 . . . . . . . . . . 5529 1 358 . 1 1 49 49 GLU N N 15 120.154 0.000 . . . . . . . . . . 5529 1 359 . 1 1 50 50 ASN HA H 1 4.770 0.000 . . . . . . . . . . 5529 1 360 . 1 1 50 50 ASN HB2 H 1 2.931 0.000 . . . . . . . . . . 5529 1 361 . 1 1 50 50 ASN HB3 H 1 2.797 0.000 . . . . . . . . . . 5529 1 362 . 1 1 50 50 ASN HD21 H 1 7.580 0.000 . . . . . . . . . . 5529 1 363 . 1 1 50 50 ASN HD22 H 1 6.842 0.000 . . . . . . . . . . 5529 1 364 . 1 1 50 50 ASN H H 1 8.573 0.000 . . . . . . . . . . 5529 1 365 . 1 1 50 50 ASN ND2 N 15 113.608 0.000 . . . . . . . . . . 5529 1 366 . 1 1 50 50 ASN N N 15 119.097 0.000 . . . . . . . . . . 5529 1 367 . 1 1 51 51 GLU HA H 1 4.370 0.000 . . . . . . . . . . 5529 1 368 . 1 1 51 51 GLU HB2 H 1 2.149 0.000 . . . . . . . . . . 5529 1 369 . 1 1 51 51 GLU HB3 H 1 1.924 0.000 . . . . . . . . . . 5529 1 370 . 1 1 51 51 GLU HG2 H 1 2.377 0.000 . . . . . . . . . . 5529 1 371 . 1 1 51 51 GLU H H 1 8.180 0.000 . . . . . . . . . . 5529 1 372 . 1 1 51 51 GLU N N 15 120.858 0.000 . . . . . . . . . . 5529 1 373 . 1 1 52 52 GLY HA2 H 1 4.033 0.000 . . . . . . . . . . 5529 1 374 . 1 1 52 52 GLY HA3 H 1 3.712 0.000 . . . . . . . . . . 5529 1 375 . 1 1 52 52 GLY H H 1 8.316 0.000 . . . . . . . . . . 5529 1 376 . 1 1 52 52 GLY N N 15 110.634 0.000 . . . . . . . . . . 5529 1 377 . 1 1 53 53 PHE HA H 1 4.496 0.000 . . . . . . . . . . 5529 1 378 . 1 1 53 53 PHE HB2 H 1 3.136 0.000 . . . . . . . . . . 5529 1 379 . 1 1 53 53 PHE HB3 H 1 2.945 0.000 . . . . . . . . . . 5529 1 380 . 1 1 53 53 PHE H H 1 7.926 0.000 . . . . . . . . . . 5529 1 381 . 1 1 53 53 PHE HZ H 1 7.342 0.000 . . . . . . . . . . 5529 1 382 . 1 1 53 53 PHE N N 15 119.518 0.000 . . . . . . . . . . 5529 1 383 . 1 1 54 54 ARG HA H 1 4.164 0.000 . . . . . . . . . . 5529 1 384 . 1 1 54 54 ARG HB2 H 1 1.806 0.000 . . . . . . . . . . 5529 1 385 . 1 1 54 54 ARG HB3 H 1 1.716 0.000 . . . . . . . . . . 5529 1 386 . 1 1 54 54 ARG HD2 H 1 3.009 0.000 . . . . . . . . . . 5529 1 387 . 1 1 54 54 ARG HG2 H 1 1.411 0.000 . . . . . . . . . . 5529 1 388 . 1 1 54 54 ARG HG3 H 1 1.379 0.000 . . . . . . . . . . 5529 1 389 . 1 1 54 54 ARG H H 1 8.266 0.000 . . . . . . . . . . 5529 1 390 . 1 1 54 54 ARG HE H 1 6.996 0.000 . . . . . . . . . . 5529 1 391 . 1 1 54 54 ARG NE N 15 115.819 0.000 . . . . . . . . . . 5529 1 392 . 1 1 54 54 ARG N N 15 120.844 0.000 . . . . . . . . . . 5529 1 393 . 1 1 55 55 GLU HA H 1 4.635 0.000 . . . . . . . . . . 5529 1 394 . 1 1 55 55 GLU HB2 H 1 2.047 0.000 . . . . . . . . . . 5529 1 395 . 1 1 55 55 GLU HB3 H 1 1.961 0.000 . . . . . . . . . . 5529 1 396 . 1 1 55 55 GLU HG2 H 1 2.411 0.000 . . . . . . . . . . 5529 1 397 . 1 1 55 55 GLU H H 1 8.331 0.000 . . . . . . . . . . 5529 1 398 . 1 1 55 55 GLU N N 15 121.746 0.000 . . . . . . . . . . 5529 1 399 . 1 1 56 56 ILE HA H 1 3.575 0.000 . . . . . . . . . . 5529 1 400 . 1 1 56 56 ILE HB H 1 0.739 0.000 . . . . . . . . . . 5529 1 401 . 1 1 56 56 ILE HG12 H 1 0.475 0.000 . . . . . . . . . . 5529 1 402 . 1 1 56 56 ILE HG13 H 1 0.924 0.000 . . . . . . . . . . 5529 1 403 . 1 1 56 56 ILE H H 1 8.506 0.000 . . . . . . . . . . 5529 1 404 . 1 1 56 56 ILE HD11 H 1 0.895 0.000 . . . . . . . . . . 5529 1 405 . 1 1 56 56 ILE HD12 H 1 0.895 0.000 . . . . . . . . . . 5529 1 406 . 1 1 56 56 ILE HD13 H 1 0.895 0.000 . . . . . . . . . . 5529 1 407 . 1 1 56 56 ILE HG21 H 1 0.224 0.000 . . . . . . . . . . 5529 1 408 . 1 1 56 56 ILE HG22 H 1 0.224 0.000 . . . . . . . . . . 5529 1 409 . 1 1 56 56 ILE HG23 H 1 0.224 0.000 . . . . . . . . . . 5529 1 410 . 1 1 56 56 ILE N N 15 127.407 0.000 . . . . . . . . . . 5529 1 411 . 1 1 57 57 LYS HA H 1 4.415 0.000 . . . . . . . . . . 5529 1 412 . 1 1 57 57 LYS HB2 H 1 1.468 0.000 . . . . . . . . . . 5529 1 413 . 1 1 57 57 LYS HD2 H 1 1.419 0.000 . . . . . . . . . . 5529 1 414 . 1 1 57 57 LYS HE2 H 1 2.987 0.000 . . . . . . . . . . 5529 1 415 . 1 1 57 57 LYS HG2 H 1 1.364 0.000 . . . . . . . . . . 5529 1 416 . 1 1 57 57 LYS H H 1 9.046 0.000 . . . . . . . . . . 5529 1 417 . 1 1 57 57 LYS N N 15 127.857 0.000 . . . . . . . . . . 5529 1 418 . 1 1 58 58 GLY HA2 H 1 4.570 0.000 . . . . . . . . . . 5529 1 419 . 1 1 58 58 GLY HA3 H 1 3.661 0.000 . . . . . . . . . . 5529 1 420 . 1 1 58 58 GLY H H 1 7.722 0.000 . . . . . . . . . . 5529 1 421 . 1 1 58 58 GLY N N 15 108.041 0.000 . . . . . . . . . . 5529 1 422 . 1 1 59 59 TYR HA H 1 5.448 0.000 . . . . . . . . . . 5529 1 423 . 1 1 59 59 TYR HB2 H 1 2.629 0.000 . . . . . . . . . . 5529 1 424 . 1 1 59 59 TYR HB3 H 1 2.546 0.000 . . . . . . . . . . 5529 1 425 . 1 1 59 59 TYR HD1 H 1 7.049 0.000 . . . . . . . . . . 5529 1 426 . 1 1 59 59 TYR HE1 H 1 6.853 0.000 . . . . . . . . . . 5529 1 427 . 1 1 59 59 TYR H H 1 8.842 0.000 . . . . . . . . . . 5529 1 428 . 1 1 59 59 TYR N N 15 116.461 0.000 . . . . . . . . . . 5529 1 429 . 1 1 60 60 GLU HA H 1 5.446 0.000 . . . . . . . . . . 5529 1 430 . 1 1 60 60 GLU HB2 H 1 1.877 0.000 . . . . . . . . . . 5529 1 431 . 1 1 60 60 GLU HB3 H 1 1.799 0.000 . . . . . . . . . . 5529 1 432 . 1 1 60 60 GLU HG2 H 1 2.476 0.000 . . . . . . . . . . 5529 1 433 . 1 1 60 60 GLU H H 1 9.112 0.000 . . . . . . . . . . 5529 1 434 . 1 1 60 60 GLU N N 15 122.916 0.000 . . . . . . . . . . 5529 1 435 . 1 1 61 61 TYR HA H 1 5.916 0.000 . . . . . . . . . . 5529 1 436 . 1 1 61 61 TYR HB2 H 1 2.914 0.000 . . . . . . . . . . 5529 1 437 . 1 1 61 61 TYR HB3 H 1 2.794 0.000 . . . . . . . . . . 5529 1 438 . 1 1 61 61 TYR HD1 H 1 7.003 0.000 . . . . . . . . . . 5529 1 439 . 1 1 61 61 TYR HE1 H 1 6.766 0.000 . . . . . . . . . . 5529 1 440 . 1 1 61 61 TYR H H 1 9.733 0.000 . . . . . . . . . . 5529 1 441 . 1 1 61 61 TYR N N 15 122.754 0.000 . . . . . . . . . . 5529 1 442 . 1 1 62 62 GLN HA H 1 5.599 0.000 . . . . . . . . . . 5529 1 443 . 1 1 62 62 GLN HB2 H 1 1.602 0.000 . . . . . . . . . . 5529 1 444 . 1 1 62 62 GLN HB3 H 1 1.465 0.000 . . . . . . . . . . 5529 1 445 . 1 1 62 62 GLN HE21 H 1 7.334 0.000 . . . . . . . . . . 5529 1 446 . 1 1 62 62 GLN HE22 H 1 6.884 0.000 . . . . . . . . . . 5529 1 447 . 1 1 62 62 GLN HG2 H 1 1.842 0.000 . . . . . . . . . . 5529 1 448 . 1 1 62 62 GLN HG3 H 1 1.791 0.000 . . . . . . . . . . 5529 1 449 . 1 1 62 62 GLN H H 1 9.200 0.000 . . . . . . . . . . 5529 1 450 . 1 1 62 62 GLN NE2 N 15 112.576 0.000 . . . . . . . . . . 5529 1 451 . 1 1 62 62 GLN N N 15 122.540 0.000 . . . . . . . . . . 5529 1 452 . 1 1 63 63 LEU HA H 1 5.296 0.000 . . . . . . . . . . 5529 1 453 . 1 1 63 63 LEU HB2 H 1 1.677 0.000 . . . . . . . . . . 5529 1 454 . 1 1 63 63 LEU HB3 H 1 1.602 0.000 . . . . . . . . . . 5529 1 455 . 1 1 63 63 LEU HG H 1 1.764 0.000 . . . . . . . . . . 5529 1 456 . 1 1 63 63 LEU H H 1 9.229 0.000 . . . . . . . . . . 5529 1 457 . 1 1 63 63 LEU HD11 H 1 1.032 0.000 . . . . . . . . . . 5529 1 458 . 1 1 63 63 LEU HD12 H 1 1.032 0.000 . . . . . . . . . . 5529 1 459 . 1 1 63 63 LEU HD13 H 1 1.032 0.000 . . . . . . . . . . 5529 1 460 . 1 1 63 63 LEU HD21 H 1 0.876 0.000 . . . . . . . . . . 5529 1 461 . 1 1 63 63 LEU HD22 H 1 0.876 0.000 . . . . . . . . . . 5529 1 462 . 1 1 63 63 LEU HD23 H 1 0.876 0.000 . . . . . . . . . . 5529 1 463 . 1 1 63 63 LEU N N 15 126.745 0.000 . . . . . . . . . . 5529 1 464 . 1 1 64 64 TYR HA H 1 5.085 0.000 . . . . . . . . . . 5529 1 465 . 1 1 64 64 TYR HB2 H 1 2.905 0.000 . . . . . . . . . . 5529 1 466 . 1 1 64 64 TYR HB3 H 1 2.636 0.000 . . . . . . . . . . 5529 1 467 . 1 1 64 64 TYR HD1 H 1 7.040 0.000 . . . . . . . . . . 5529 1 468 . 1 1 64 64 TYR HE1 H 1 6.690 0.000 . . . . . . . . . . 5529 1 469 . 1 1 64 64 TYR H H 1 9.611 0.000 . . . . . . . . . . 5529 1 470 . 1 1 64 64 TYR N N 15 124.384 0.000 . . . . . . . . . . 5529 1 471 . 1 1 65 65 VAL HA H 1 4.860 0.000 . . . . . . . . . . 5529 1 472 . 1 1 65 65 VAL HB H 1 1.949 0.000 . . . . . . . . . . 5529 1 473 . 1 1 65 65 VAL H H 1 9.032 0.000 . . . . . . . . . . 5529 1 474 . 1 1 65 65 VAL HG11 H 1 1.034 0.000 . . . . . . . . . . 5529 1 475 . 1 1 65 65 VAL HG12 H 1 1.034 0.000 . . . . . . . . . . 5529 1 476 . 1 1 65 65 VAL HG13 H 1 1.034 0.000 . . . . . . . . . . 5529 1 477 . 1 1 65 65 VAL N N 15 122.337 0.000 . . . . . . . . . . 5529 1 478 . 1 1 66 66 TYR HA H 1 5.598 0.000 . . . . . . . . . . 5529 1 479 . 1 1 66 66 TYR HB2 H 1 3.098 0.000 . . . . . . . . . . 5529 1 480 . 1 1 66 66 TYR HB3 H 1 2.764 0.000 . . . . . . . . . . 5529 1 481 . 1 1 66 66 TYR HD1 H 1 6.715 0.000 . . . . . . . . . . 5529 1 482 . 1 1 66 66 TYR H H 1 9.386 0.000 . . . . . . . . . . 5529 1 483 . 1 1 66 66 TYR N N 15 128.008 0.000 . . . . . . . . . . 5529 1 484 . 1 1 67 67 ALA HA H 1 5.179 0.000 . . . . . . . . . . 5529 1 485 . 1 1 67 67 ALA H H 1 9.905 0.000 . . . . . . . . . . 5529 1 486 . 1 1 67 67 ALA HB1 H 1 1.393 0.000 . . . . . . . . . . 5529 1 487 . 1 1 67 67 ALA HB2 H 1 1.393 0.000 . . . . . . . . . . 5529 1 488 . 1 1 67 67 ALA HB3 H 1 1.393 0.000 . . . . . . . . . . 5529 1 489 . 1 1 67 67 ALA N N 15 128.702 0.000 . . . . . . . . . . 5529 1 490 . 1 1 68 68 SER HA H 1 4.227 0.000 . . . . . . . . . . 5529 1 491 . 1 1 68 68 SER HB2 H 1 4.356 0.000 . . . . . . . . . . 5529 1 492 . 1 1 68 68 SER HB3 H 1 4.013 0.000 . . . . . . . . . . 5529 1 493 . 1 1 68 68 SER H H 1 9.434 0.000 . . . . . . . . . . 5529 1 494 . 1 1 68 68 SER N N 15 118.521 0.000 . . . . . . . . . . 5529 1 495 . 1 1 69 69 ASP HA H 1 4.101 0.000 . . . . . . . . . . 5529 1 496 . 1 1 69 69 ASP HB2 H 1 3.133 0.000 . . . . . . . . . . 5529 1 497 . 1 1 69 69 ASP HB3 H 1 3.050 0.000 . . . . . . . . . . 5529 1 498 . 1 1 69 69 ASP H H 1 9.368 0.000 . . . . . . . . . . 5529 1 499 . 1 1 69 69 ASP N N 15 110.462 0.000 . . . . . . . . . . 5529 1 500 . 1 1 70 70 LYS HA H 1 4.618 0.000 . . . . . . . . . . 5529 1 501 . 1 1 70 70 LYS HB2 H 1 1.917 0.000 . . . . . . . . . . 5529 1 502 . 1 1 70 70 LYS HD2 H 1 1.186 0.000 . . . . . . . . . . 5529 1 503 . 1 1 70 70 LYS HE2 H 1 3.033 0.000 . . . . . . . . . . 5529 1 504 . 1 1 70 70 LYS HG2 H 1 1.515 0.000 . . . . . . . . . . 5529 1 505 . 1 1 70 70 LYS H H 1 8.231 0.000 . . . . . . . . . . 5529 1 506 . 1 1 70 70 LYS N N 15 121.969 0.000 . . . . . . . . . . 5529 1 507 . 1 1 71 71 LEU HA H 1 4.281 0.000 . . . . . . . . . . 5529 1 508 . 1 1 71 71 LEU HB2 H 1 1.990 0.000 . . . . . . . . . . 5529 1 509 . 1 1 71 71 LEU HG H 1 1.135 0.000 . . . . . . . . . . 5529 1 510 . 1 1 71 71 LEU H H 1 8.146 0.000 . . . . . . . . . . 5529 1 511 . 1 1 71 71 LEU HD11 H 1 0.628 0.000 . . . . . . . . . . 5529 1 512 . 1 1 71 71 LEU HD12 H 1 0.628 0.000 . . . . . . . . . . 5529 1 513 . 1 1 71 71 LEU HD13 H 1 0.628 0.000 . . . . . . . . . . 5529 1 514 . 1 1 71 71 LEU HD21 H 1 0.160 0.000 . . . . . . . . . . 5529 1 515 . 1 1 71 71 LEU HD22 H 1 0.160 0.000 . . . . . . . . . . 5529 1 516 . 1 1 71 71 LEU HD23 H 1 0.160 0.000 . . . . . . . . . . 5529 1 517 . 1 1 71 71 LEU N N 15 124.009 0.000 . . . . . . . . . . 5529 1 518 . 1 1 72 72 PHE HA H 1 4.862 0.000 . . . . . . . . . . 5529 1 519 . 1 1 72 72 PHE HB2 H 1 2.073 0.000 . . . . . . . . . . 5529 1 520 . 1 1 72 72 PHE HB3 H 1 1.713 0.000 . . . . . . . . . . 5529 1 521 . 1 1 72 72 PHE HD1 H 1 6.725 0.000 . . . . . . . . . . 5529 1 522 . 1 1 72 72 PHE HE1 H 1 6.881 0.000 . . . . . . . . . . 5529 1 523 . 1 1 72 72 PHE H H 1 9.021 0.000 . . . . . . . . . . 5529 1 524 . 1 1 72 72 PHE N N 15 124.538 0.000 . . . . . . . . . . 5529 1 525 . 1 1 73 73 ARG HA H 1 4.871 0.000 . . . . . . . . . . 5529 1 526 . 1 1 73 73 ARG HB2 H 1 1.705 0.000 . . . . . . . . . . 5529 1 527 . 1 1 73 73 ARG HB3 H 1 1.267 0.000 . . . . . . . . . . 5529 1 528 . 1 1 73 73 ARG HD2 H 1 2.815 0.000 . . . . . . . . . . 5529 1 529 . 1 1 73 73 ARG HD3 H 1 2.897 0.000 . . . . . . . . . . 5529 1 530 . 1 1 73 73 ARG HG2 H 1 1.028 0.000 . . . . . . . . . . 5529 1 531 . 1 1 73 73 ARG HG3 H 1 0.859 0.000 . . . . . . . . . . 5529 1 532 . 1 1 73 73 ARG H H 1 8.682 0.000 . . . . . . . . . . 5529 1 533 . 1 1 73 73 ARG HE H 1 6.668 0.000 . . . . . . . . . . 5529 1 534 . 1 1 73 73 ARG NE N 15 114.429 0.000 . . . . . . . . . . 5529 1 535 . 1 1 73 73 ARG N N 15 121.007 0.000 . . . . . . . . . . 5529 1 536 . 1 1 74 74 ALA HA H 1 5.338 0.000 . . . . . . . . . . 5529 1 537 . 1 1 74 74 ALA H H 1 9.200 0.000 . . . . . . . . . . 5529 1 538 . 1 1 74 74 ALA HB1 H 1 1.251 0.000 . . . . . . . . . . 5529 1 539 . 1 1 74 74 ALA HB2 H 1 1.251 0.000 . . . . . . . . . . 5529 1 540 . 1 1 74 74 ALA HB3 H 1 1.251 0.000 . . . . . . . . . . 5529 1 541 . 1 1 74 74 ALA N N 15 128.226 0.000 . . . . . . . . . . 5529 1 542 . 1 1 75 75 ASP HA H 1 6.341 0.000 . . . . . . . . . . 5529 1 543 . 1 1 75 75 ASP HB2 H 1 3.033 0.000 . . . . . . . . . . 5529 1 544 . 1 1 75 75 ASP HB3 H 1 2.692 0.000 . . . . . . . . . . 5529 1 545 . 1 1 75 75 ASP H H 1 8.913 0.000 . . . . . . . . . . 5529 1 546 . 1 1 75 75 ASP N N 15 121.147 0.000 . . . . . . . . . . 5529 1 547 . 1 1 76 76 ILE HA H 1 5.285 0.000 . . . . . . . . . . 5529 1 548 . 1 1 76 76 ILE HB H 1 1.895 0.000 . . . . . . . . . . 5529 1 549 . 1 1 76 76 ILE HG12 H 1 1.748 0.000 . . . . . . . . . . 5529 1 550 . 1 1 76 76 ILE HG13 H 1 1.351 0.000 . . . . . . . . . . 5529 1 551 . 1 1 76 76 ILE H H 1 9.686 0.000 . . . . . . . . . . 5529 1 552 . 1 1 76 76 ILE HD11 H 1 1.087 0.000 . . . . . . . . . . 5529 1 553 . 1 1 76 76 ILE HD12 H 1 1.087 0.000 . . . . . . . . . . 5529 1 554 . 1 1 76 76 ILE HD13 H 1 1.087 0.000 . . . . . . . . . . 5529 1 555 . 1 1 76 76 ILE HG21 H 1 1.112 0.000 . . . . . . . . . . 5529 1 556 . 1 1 76 76 ILE HG22 H 1 1.112 0.000 . . . . . . . . . . 5529 1 557 . 1 1 76 76 ILE HG23 H 1 1.112 0.000 . . . . . . . . . . 5529 1 558 . 1 1 76 76 ILE N N 15 126.349 0.000 . . . . . . . . . . 5529 1 559 . 1 1 77 77 SER HA H 1 5.691 0.000 . . . . . . . . . . 5529 1 560 . 1 1 77 77 SER HB2 H 1 4.096 0.000 . . . . . . . . . . 5529 1 561 . 1 1 77 77 SER HB3 H 1 3.857 0.000 . . . . . . . . . . 5529 1 562 . 1 1 77 77 SER H H 1 9.644 0.000 . . . . . . . . . . 5529 1 563 . 1 1 77 77 SER N N 15 121.854 0.000 . . . . . . . . . . 5529 1 564 . 1 1 78 78 GLU HA H 1 5.325 0.000 . . . . . . . . . . 5529 1 565 . 1 1 78 78 GLU HB2 H 1 2.354 0.000 . . . . . . . . . . 5529 1 566 . 1 1 78 78 GLU HB3 H 1 2.058 0.000 . . . . . . . . . . 5529 1 567 . 1 1 78 78 GLU HG2 H 1 2.327 0.000 . . . . . . . . . . 5529 1 568 . 1 1 78 78 GLU H H 1 9.173 0.000 . . . . . . . . . . 5529 1 569 . 1 1 78 78 GLU N N 15 123.998 0.000 . . . . . . . . . . 5529 1 570 . 1 1 79 79 ASP HA H 1 4.851 0.000 . . . . . . . . . . 5529 1 571 . 1 1 79 79 ASP HB2 H 1 2.810 0.000 . . . . . . . . . . 5529 1 572 . 1 1 79 79 ASP HB3 H 1 2.898 0.000 . . . . . . . . . . 5529 1 573 . 1 1 79 79 ASP H H 1 8.685 0.000 . . . . . . . . . . 5529 1 574 . 1 1 79 79 ASP N N 15 128.290 0.000 . . . . . . . . . . 5529 1 575 . 1 1 80 80 TYR HA H 1 4.267 0.000 . . . . . . . . . . 5529 1 576 . 1 1 80 80 TYR HB2 H 1 2.802 0.000 . . . . . . . . . . 5529 1 577 . 1 1 80 80 TYR HB3 H 1 2.583 0.000 . . . . . . . . . . 5529 1 578 . 1 1 80 80 TYR HD1 H 1 6.940 0.000 . . . . . . . . . . 5529 1 579 . 1 1 80 80 TYR HE1 H 1 7.041 0.000 . . . . . . . . . . 5529 1 580 . 1 1 80 80 TYR H H 1 8.571 0.000 . . . . . . . . . . 5529 1 581 . 1 1 80 80 TYR N N 15 127.821 0.000 . . . . . . . . . . 5529 1 582 . 1 1 81 81 LYS HA H 1 4.033 0.000 . . . . . . . . . . 5529 1 583 . 1 1 81 81 LYS HB2 H 1 2.028 0.000 . . . . . . . . . . 5529 1 584 . 1 1 81 81 LYS HB3 H 1 1.985 0.000 . . . . . . . . . . 5529 1 585 . 1 1 81 81 LYS HD2 H 1 1.790 0.000 . . . . . . . . . . 5529 1 586 . 1 1 81 81 LYS HD3 H 1 1.648 0.000 . . . . . . . . . . 5529 1 587 . 1 1 81 81 LYS HE2 H 1 3.097 0.000 . . . . . . . . . . 5529 1 588 . 1 1 81 81 LYS HG2 H 1 1.445 0.000 . . . . . . . . . . 5529 1 589 . 1 1 81 81 LYS H H 1 8.422 0.000 . . . . . . . . . . 5529 1 590 . 1 1 81 81 LYS N N 15 117.798 0.000 . . . . . . . . . . 5529 1 591 . 1 1 82 82 THR HA H 1 4.385 0.000 . . . . . . . . . . 5529 1 592 . 1 1 82 82 THR HB H 1 4.348 0.000 . . . . . . . . . . 5529 1 593 . 1 1 82 82 THR H H 1 8.168 0.000 . . . . . . . . . . 5529 1 594 . 1 1 82 82 THR HG21 H 1 1.267 0.000 . . . . . . . . . . 5529 1 595 . 1 1 82 82 THR HG22 H 1 1.267 0.000 . . . . . . . . . . 5529 1 596 . 1 1 82 82 THR HG23 H 1 1.267 0.000 . . . . . . . . . . 5529 1 597 . 1 1 82 82 THR N N 15 107.358 0.000 . . . . . . . . . . 5529 1 598 . 1 1 83 83 ARG HA H 1 4.246 0.000 . . . . . . . . . . 5529 1 599 . 1 1 83 83 ARG HB2 H 1 2.179 0.000 . . . . . . . . . . 5529 1 600 . 1 1 83 83 ARG HB3 H 1 2.088 0.000 . . . . . . . . . . 5529 1 601 . 1 1 83 83 ARG HD2 H 1 3.230 0.000 . . . . . . . . . . 5529 1 602 . 1 1 83 83 ARG HD3 H 1 3.178 0.000 . . . . . . . . . . 5529 1 603 . 1 1 83 83 ARG HG2 H 1 1.590 0.000 . . . . . . . . . . 5529 1 604 . 1 1 83 83 ARG H H 1 7.839 0.000 . . . . . . . . . . 5529 1 605 . 1 1 83 83 ARG HE H 1 7.118 0.000 . . . . . . . . . . 5529 1 606 . 1 1 83 83 ARG NE N 15 115.881 0.000 . . . . . . . . . . 5529 1 607 . 1 1 83 83 ARG N N 15 116.361 0.000 . . . . . . . . . . 5529 1 608 . 1 1 84 84 GLY HA2 H 1 4.038 0.000 . . . . . . . . . . 5529 1 609 . 1 1 84 84 GLY HA3 H 1 3.726 0.000 . . . . . . . . . . 5529 1 610 . 1 1 84 84 GLY H H 1 8.370 0.000 . . . . . . . . . . 5529 1 611 . 1 1 84 84 GLY N N 15 107.823 0.000 . . . . . . . . . . 5529 1 612 . 1 1 85 85 ARG HA H 1 5.446 0.000 . . . . . . . . . . 5529 1 613 . 1 1 85 85 ARG HB2 H 1 1.041 0.000 . . . . . . . . . . 5529 1 614 . 1 1 85 85 ARG HD2 H 1 2.517 0.000 . . . . . . . . . . 5529 1 615 . 1 1 85 85 ARG HD3 H 1 2.355 0.000 . . . . . . . . . . 5529 1 616 . 1 1 85 85 ARG HG2 H 1 1.469 0.000 . . . . . . . . . . 5529 1 617 . 1 1 85 85 ARG HG3 H 1 1.215 0.000 . . . . . . . . . . 5529 1 618 . 1 1 85 85 ARG H H 1 8.321 0.000 . . . . . . . . . . 5529 1 619 . 1 1 85 85 ARG HE H 1 6.917 0.000 . . . . . . . . . . 5529 1 620 . 1 1 85 85 ARG NE N 15 115.763 0.000 . . . . . . . . . . 5529 1 621 . 1 1 85 85 ARG N N 15 123.716 0.000 . . . . . . . . . . 5529 1 622 . 1 1 86 86 LYS HA H 1 4.839 0.000 . . . . . . . . . . 5529 1 623 . 1 1 86 86 LYS HB2 H 1 1.860 0.000 . . . . . . . . . . 5529 1 624 . 1 1 86 86 LYS HD2 H 1 1.801 0.000 . . . . . . . . . . 5529 1 625 . 1 1 86 86 LYS HE2 H 1 3.032 0.000 . . . . . . . . . . 5529 1 626 . 1 1 86 86 LYS HG2 H 1 1.477 0.000 . . . . . . . . . . 5529 1 627 . 1 1 86 86 LYS HG3 H 1 1.367 0.000 . . . . . . . . . . 5529 1 628 . 1 1 86 86 LYS H H 1 8.739 0.000 . . . . . . . . . . 5529 1 629 . 1 1 86 86 LYS N N 15 120.750 0.000 . . . . . . . . . . 5529 1 630 . 1 1 87 87 LEU HA H 1 4.749 0.000 . . . . . . . . . . 5529 1 631 . 1 1 87 87 LEU HB2 H 1 2.183 0.000 . . . . . . . . . . 5529 1 632 . 1 1 87 87 LEU HB3 H 1 1.125 0.000 . . . . . . . . . . 5529 1 633 . 1 1 87 87 LEU HG H 1 1.490 0.000 . . . . . . . . . . 5529 1 634 . 1 1 87 87 LEU H H 1 9.510 0.000 . . . . . . . . . . 5529 1 635 . 1 1 87 87 LEU HD11 H 1 1.251 0.000 . . . . . . . . . . 5529 1 636 . 1 1 87 87 LEU HD12 H 1 1.251 0.000 . . . . . . . . . . 5529 1 637 . 1 1 87 87 LEU HD13 H 1 1.251 0.000 . . . . . . . . . . 5529 1 638 . 1 1 87 87 LEU HD21 H 1 0.991 0.000 . . . . . . . . . . 5529 1 639 . 1 1 87 87 LEU HD22 H 1 0.991 0.000 . . . . . . . . . . 5529 1 640 . 1 1 87 87 LEU HD23 H 1 0.991 0.000 . . . . . . . . . . 5529 1 641 . 1 1 87 87 LEU N N 15 127.484 0.000 . . . . . . . . . . 5529 1 642 . 1 1 88 88 LEU HA H 1 4.526 0.000 . . . . . . . . . . 5529 1 643 . 1 1 88 88 LEU HB2 H 1 1.741 0.000 . . . . . . . . . . 5529 1 644 . 1 1 88 88 LEU HB3 H 1 1.637 0.000 . . . . . . . . . . 5529 1 645 . 1 1 88 88 LEU HG H 1 1.761 0.000 . . . . . . . . . . 5529 1 646 . 1 1 88 88 LEU H H 1 9.141 0.000 . . . . . . . . . . 5529 1 647 . 1 1 88 88 LEU HD11 H 1 0.934 0.000 . . . . . . . . . . 5529 1 648 . 1 1 88 88 LEU HD12 H 1 0.934 0.000 . . . . . . . . . . 5529 1 649 . 1 1 88 88 LEU HD13 H 1 0.934 0.000 . . . . . . . . . . 5529 1 650 . 1 1 88 88 LEU N N 15 129.888 0.000 . . . . . . . . . . 5529 1 651 . 1 1 89 89 ARG HA H 1 4.684 0.000 . . . . . . . . . . 5529 1 652 . 1 1 89 89 ARG HB2 H 1 2.020 0.000 . . . . . . . . . . 5529 1 653 . 1 1 89 89 ARG HB3 H 1 1.935 0.000 . . . . . . . . . . 5529 1 654 . 1 1 89 89 ARG HD2 H 1 3.294 0.000 . . . . . . . . . . 5529 1 655 . 1 1 89 89 ARG HG2 H 1 1.726 0.000 . . . . . . . . . . 5529 1 656 . 1 1 89 89 ARG H H 1 7.814 0.000 . . . . . . . . . . 5529 1 657 . 1 1 89 89 ARG HE H 1 7.259 0.000 . . . . . . . . . . 5529 1 658 . 1 1 89 89 ARG NE N 15 115.238 0.000 . . . . . . . . . . 5529 1 659 . 1 1 89 89 ARG N N 15 115.449 0.000 . . . . . . . . . . 5529 1 660 . 1 1 90 90 PHE HA H 1 5.082 0.000 . . . . . . . . . . 5529 1 661 . 1 1 90 90 PHE HB2 H 1 3.428 0.000 . . . . . . . . . . 5529 1 662 . 1 1 90 90 PHE HB3 H 1 2.731 0.000 . . . . . . . . . . 5529 1 663 . 1 1 90 90 PHE HD1 H 1 6.847 0.000 . . . . . . . . . . 5529 1 664 . 1 1 90 90 PHE HE1 H 1 5.971 0.000 . . . . . . . . . . 5529 1 665 . 1 1 90 90 PHE H H 1 8.820 0.000 . . . . . . . . . . 5529 1 666 . 1 1 90 90 PHE HZ H 1 6.178 0.000 . . . . . . . . . . 5529 1 667 . 1 1 90 90 PHE N N 15 128.128 0.000 . . . . . . . . . . 5529 1 668 . 1 1 91 91 ASN HA H 1 5.618 0.000 . . . . . . . . . . 5529 1 669 . 1 1 91 91 ASN HB2 H 1 2.837 0.000 . . . . . . . . . . 5529 1 670 . 1 1 91 91 ASN HB3 H 1 2.666 0.000 . . . . . . . . . . 5529 1 671 . 1 1 91 91 ASN HD21 H 1 7.628 0.000 . . . . . . . . . . 5529 1 672 . 1 1 91 91 ASN HD22 H 1 6.933 0.000 . . . . . . . . . . 5529 1 673 . 1 1 91 91 ASN H H 1 8.765 0.000 . . . . . . . . . . 5529 1 674 . 1 1 91 91 ASN ND2 N 15 112.803 0.000 . . . . . . . . . . 5529 1 675 . 1 1 91 91 ASN N N 15 124.667 0.000 . . . . . . . . . . 5529 1 676 . 1 1 92 92 GLY HA2 H 1 4.410 0.000 . . . . . . . . . . 5529 1 677 . 1 1 92 92 GLY HA3 H 1 3.644 0.000 . . . . . . . . . . 5529 1 678 . 1 1 92 92 GLY H H 1 8.174 0.000 . . . . . . . . . . 5529 1 679 . 1 1 92 92 GLY N N 15 108.353 0.000 . . . . . . . . . . 5529 1 680 . 1 1 93 93 PRO HA H 1 4.539 0.000 . . . . . . . . . . 5529 1 681 . 1 1 94 94 VAL HA H 1 4.869 0.000 . . . . . . . . . . 5529 1 682 . 1 1 94 94 VAL HB H 1 2.280 0.000 . . . . . . . . . . 5529 1 683 . 1 1 94 94 VAL H H 1 8.564 0.000 . . . . . . . . . . 5529 1 684 . 1 1 94 94 VAL HG11 H 1 0.965 0.000 . . . . . . . . . . 5529 1 685 . 1 1 94 94 VAL HG12 H 1 0.965 0.000 . . . . . . . . . . 5529 1 686 . 1 1 94 94 VAL HG13 H 1 0.965 0.000 . . . . . . . . . . 5529 1 687 . 1 1 94 94 VAL HG21 H 1 0.720 0.000 . . . . . . . . . . 5529 1 688 . 1 1 94 94 VAL HG22 H 1 0.720 0.000 . . . . . . . . . . 5529 1 689 . 1 1 94 94 VAL HG23 H 1 0.720 0.000 . . . . . . . . . . 5529 1 690 . 1 1 94 94 VAL N N 15 119.299 0.000 . . . . . . . . . . 5529 1 691 . 1 1 95 95 PRO HD2 H 1 3.640 0.000 . . . . . . . . . . 5529 1 stop_ save_