data_6447 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6447 _Entry.Title ; Solution structure of a two-repeat fragment of major vault protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-12-28 _Entry.Accession_date 2004-12-28 _Entry.Last_release_date 2007-01-29 _Entry.Original_release_date 2007-01-29 _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 G. Kozlov . . . 6447 2 O. Vavelyuk . . . 6447 3 O. Minailiuc . . . 6447 4 D. Banville . . . 6447 5 K. Gehring . . . 6447 6 I. Ekiel . . . 6447 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6447 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 204 6447 '15N chemical shifts' 110 6447 '1H chemical shifts' 642 6447 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 . . 2007-01-29 2004-12-28 original author . 6447 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1Y7X 'BMRB Entry Tracking System' 6447 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6447 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16373071 _Citation.Full_citation . _Citation.Title 'Solution Structure of a Two-repeat Fragment of Major Vault Protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 356 _Citation.Journal_issue 2 _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 444 _Citation.Page_last 452 _Citation.Year 2006 _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 G. Kozlov . . . 6447 1 2 O. Vavelyuk . . . 6447 1 3 O. Minailiuc . . . 6447 1 4 D. Banville . . . 6447 1 5 K. Gehring . . . 6447 1 6 I. Ekiel . . . 6447 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'beta-sheet modules' 6447 1 'structural repeats' 6447 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system _Assembly.Sf_category assembly _Assembly.Sf_framecode system _Assembly.Entry_ID 6447 _Assembly.ID 1 _Assembly.Name 'Major vault protein' _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 'not present' _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 6447 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 mv_protein 1 $mv_protein . . . native . . . . . 6447 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 1Y7X . . . . . . 6447 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Major vault protein' abbreviation 6447 1 'Major vault protein' system 6447 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mv_protein _Entity.Sf_category entity _Entity.Sf_framecode mv_protein _Entity.Entry_ID 6447 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Major vault protein' _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 ; GSHMQVVLPNTALHLKALLD FEDKDGDKVVAGDEWLFEGP GTYIPRKEVEVVEIIQATII RQNQALRLRARKECWDRDGK ERVTGEEWLVTTVGAYLPAV FEEVLDLVDAVIL ; _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 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . _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 PDB 1Y7X . "Solution Structure Of A Two-Repeat Fragment Of Major Vault Protein" . . . . . 100.00 113 100.00 100.00 2.42e-74 . . . . 6447 1 2 no GB AHW56615 . "major vault protein isoform G, partial [Homo sapiens]" . . . . . 99.12 326 97.32 99.11 2.49e-68 . . . . 6447 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Major vault protein' abbreviation 6447 1 'Major vault protein' common 6447 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 . GLY . 6447 1 2 . SER . 6447 1 3 . HIS . 6447 1 4 . MET . 6447 1 5 . GLN . 6447 1 6 . VAL . 6447 1 7 . VAL . 6447 1 8 . LEU . 6447 1 9 . PRO . 6447 1 10 . ASN . 6447 1 11 . THR . 6447 1 12 . ALA . 6447 1 13 . LEU . 6447 1 14 . HIS . 6447 1 15 . LEU . 6447 1 16 . LYS . 6447 1 17 . ALA . 6447 1 18 . LEU . 6447 1 19 . LEU . 6447 1 20 . ASP . 6447 1 21 . PHE . 6447 1 22 . GLU . 6447 1 23 . ASP . 6447 1 24 . LYS . 6447 1 25 . ASP . 6447 1 26 . GLY . 6447 1 27 . ASP . 6447 1 28 . LYS . 6447 1 29 . VAL . 6447 1 30 . VAL . 6447 1 31 . ALA . 6447 1 32 . GLY . 6447 1 33 . ASP . 6447 1 34 . GLU . 6447 1 35 . TRP . 6447 1 36 . LEU . 6447 1 37 . PHE . 6447 1 38 . GLU . 6447 1 39 . GLY . 6447 1 40 . PRO . 6447 1 41 . GLY . 6447 1 42 . THR . 6447 1 43 . TYR . 6447 1 44 . ILE . 6447 1 45 . PRO . 6447 1 46 . ARG . 6447 1 47 . LYS . 6447 1 48 . GLU . 6447 1 49 . VAL . 6447 1 50 . GLU . 6447 1 51 . VAL . 6447 1 52 . VAL . 6447 1 53 . GLU . 6447 1 54 . ILE . 6447 1 55 . ILE . 6447 1 56 . GLN . 6447 1 57 . ALA . 6447 1 58 . THR . 6447 1 59 . ILE . 6447 1 60 . ILE . 6447 1 61 . ARG . 6447 1 62 . GLN . 6447 1 63 . ASN . 6447 1 64 . GLN . 6447 1 65 . ALA . 6447 1 66 . LEU . 6447 1 67 . ARG . 6447 1 68 . LEU . 6447 1 69 . ARG . 6447 1 70 . ALA . 6447 1 71 . ARG . 6447 1 72 . LYS . 6447 1 73 . GLU . 6447 1 74 . CYS . 6447 1 75 . TRP . 6447 1 76 . ASP . 6447 1 77 . ARG . 6447 1 78 . ASP . 6447 1 79 . GLY . 6447 1 80 . LYS . 6447 1 81 . GLU . 6447 1 82 . ARG . 6447 1 83 . VAL . 6447 1 84 . THR . 6447 1 85 . GLY . 6447 1 86 . GLU . 6447 1 87 . GLU . 6447 1 88 . TRP . 6447 1 89 . LEU . 6447 1 90 . VAL . 6447 1 91 . THR . 6447 1 92 . THR . 6447 1 93 . VAL . 6447 1 94 . GLY . 6447 1 95 . ALA . 6447 1 96 . TYR . 6447 1 97 . LEU . 6447 1 98 . PRO . 6447 1 99 . ALA . 6447 1 100 . VAL . 6447 1 101 . PHE . 6447 1 102 . GLU . 6447 1 103 . GLU . 6447 1 104 . VAL . 6447 1 105 . LEU . 6447 1 106 . ASP . 6447 1 107 . LEU . 6447 1 108 . VAL . 6447 1 109 . ASP . 6447 1 110 . ALA . 6447 1 111 . VAL . 6447 1 112 . ILE . 6447 1 113 . LEU . 6447 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 . GLY 1 1 6447 1 . SER 2 2 6447 1 . HIS 3 3 6447 1 . MET 4 4 6447 1 . GLN 5 5 6447 1 . VAL 6 6 6447 1 . VAL 7 7 6447 1 . LEU 8 8 6447 1 . PRO 9 9 6447 1 . ASN 10 10 6447 1 . THR 11 11 6447 1 . ALA 12 12 6447 1 . LEU 13 13 6447 1 . HIS 14 14 6447 1 . LEU 15 15 6447 1 . LYS 16 16 6447 1 . ALA 17 17 6447 1 . LEU 18 18 6447 1 . LEU 19 19 6447 1 . ASP 20 20 6447 1 . PHE 21 21 6447 1 . GLU 22 22 6447 1 . ASP 23 23 6447 1 . LYS 24 24 6447 1 . ASP 25 25 6447 1 . GLY 26 26 6447 1 . ASP 27 27 6447 1 . LYS 28 28 6447 1 . VAL 29 29 6447 1 . VAL 30 30 6447 1 . ALA 31 31 6447 1 . GLY 32 32 6447 1 . ASP 33 33 6447 1 . GLU 34 34 6447 1 . TRP 35 35 6447 1 . LEU 36 36 6447 1 . PHE 37 37 6447 1 . GLU 38 38 6447 1 . GLY 39 39 6447 1 . PRO 40 40 6447 1 . GLY 41 41 6447 1 . THR 42 42 6447 1 . TYR 43 43 6447 1 . ILE 44 44 6447 1 . PRO 45 45 6447 1 . ARG 46 46 6447 1 . LYS 47 47 6447 1 . GLU 48 48 6447 1 . VAL 49 49 6447 1 . GLU 50 50 6447 1 . VAL 51 51 6447 1 . VAL 52 52 6447 1 . GLU 53 53 6447 1 . ILE 54 54 6447 1 . ILE 55 55 6447 1 . GLN 56 56 6447 1 . ALA 57 57 6447 1 . THR 58 58 6447 1 . ILE 59 59 6447 1 . ILE 60 60 6447 1 . ARG 61 61 6447 1 . GLN 62 62 6447 1 . ASN 63 63 6447 1 . GLN 64 64 6447 1 . ALA 65 65 6447 1 . LEU 66 66 6447 1 . ARG 67 67 6447 1 . LEU 68 68 6447 1 . ARG 69 69 6447 1 . ALA 70 70 6447 1 . ARG 71 71 6447 1 . LYS 72 72 6447 1 . GLU 73 73 6447 1 . CYS 74 74 6447 1 . TRP 75 75 6447 1 . ASP 76 76 6447 1 . ARG 77 77 6447 1 . ASP 78 78 6447 1 . GLY 79 79 6447 1 . LYS 80 80 6447 1 . GLU 81 81 6447 1 . ARG 82 82 6447 1 . VAL 83 83 6447 1 . THR 84 84 6447 1 . GLY 85 85 6447 1 . GLU 86 86 6447 1 . GLU 87 87 6447 1 . TRP 88 88 6447 1 . LEU 89 89 6447 1 . VAL 90 90 6447 1 . THR 91 91 6447 1 . THR 92 92 6447 1 . VAL 93 93 6447 1 . GLY 94 94 6447 1 . ALA 95 95 6447 1 . TYR 96 96 6447 1 . LEU 97 97 6447 1 . PRO 98 98 6447 1 . ALA 99 99 6447 1 . VAL 100 100 6447 1 . PHE 101 101 6447 1 . GLU 102 102 6447 1 . GLU 103 103 6447 1 . VAL 104 104 6447 1 . LEU 105 105 6447 1 . ASP 106 106 6447 1 . LEU 107 107 6447 1 . VAL 108 108 6447 1 . ASP 109 109 6447 1 . ALA 110 110 6447 1 . VAL 111 111 6447 1 . ILE 112 112 6447 1 . LEU 113 113 6447 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 6447 _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 $mv_protein . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6447 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 6447 _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 $mv_protein . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6447 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6447 _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 'Major vault protein' [U-15N] . . 1 $mv_protein . . 1 . . mM . . . . 6447 1 2 bis-Tris . . . . . . . 20 . . mM . . . . 6447 1 3 NaCl . . . . . . . 150 . . mM . . . . 6447 1 4 CaCl2 . . . . . . . 2 . . mM . . . . 6447 1 5 DTT . . . . . . . 15 . . mM . . . . 6447 1 6 H2O . . . . . . . 90 . . % . . . . 6447 1 7 D2O . . . . . . . 10 . . % . . . . 6447 1 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 6447 _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' 150 . mM 6447 1 pH 6.8 . pH 6447 1 pressure 1 . atm 6447 1 temperature 303 . K 6447 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6447 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.1 _Software.Details 'Bruker Biospin' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6447 1 processing 6447 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6447 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details Wuthrich loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6447 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6447 _Software.ID 3 _Software.Name CYANA _Software.Version 1.0.6 _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6447 3 stop_ save_ save_Xplor-NIH _Software.Sf_category software _Software.Sf_framecode Xplor-NIH _Software.Entry_ID 6447 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version 2.9.2 _Software.Details Clore loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6447 4 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 6447 _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 6447 _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 . . . 6447 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 6447 _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 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6447 1 2 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6447 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6447 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 6447 _NMR_spec_expt.ID 1 _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6447 _NMR_spec_expt.ID 2 _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6447 _NMR_spec_expt.ID 3 _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6447 _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 external indirect 0.251449530 . . . . . . . . . 6447 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.00000 . . . . . . . . . 6447 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . . . . . 6447 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 6447 _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 . 6447 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 3 3 HIS N N 15 125.0 0.25 . 1 . . . . . . . . 6447 1 2 . 1 1 3 3 HIS H H 1 8.10 0.01 . 1 . . . . . . . . 6447 1 3 . 1 1 3 3 HIS CA C 13 56.6 0.20 . 1 . . . . . . . . 6447 1 4 . 1 1 3 3 HIS CB C 13 31.3 0.20 . 1 . . . . . . . . 6447 1 5 . 1 1 4 4 MET N N 15 118.1 0.25 . 1 . . . . . . . . 6447 1 6 . 1 1 4 4 MET H H 1 7.96 0.01 . 1 . . . . . . . . 6447 1 7 . 1 1 4 4 MET CA C 13 56.7 0.20 . 1 . . . . . . . . 6447 1 8 . 1 1 4 4 MET HA H 1 4.47 0.01 . 1 . . . . . . . . 6447 1 9 . 1 1 4 4 MET CB C 13 34.8 0.20 . 1 . . . . . . . . 6447 1 10 . 1 1 4 4 MET HB2 H 1 1.80 0.01 . 2 . . . . . . . . 6447 1 11 . 1 1 4 4 MET HG2 H 1 2.29 0.01 . 2 . . . . . . . . 6447 1 12 . 1 1 5 5 GLN N N 15 121.6 0.25 . 1 . . . . . . . . 6447 1 13 . 1 1 5 5 GLN H H 1 8.86 0.01 . 1 . . . . . . . . 6447 1 14 . 1 1 5 5 GLN CA C 13 55.5 0.20 . 1 . . . . . . . . 6447 1 15 . 1 1 5 5 GLN HA H 1 4.63 0.01 . 1 . . . . . . . . 6447 1 16 . 1 1 5 5 GLN CB C 13 32.2 0.20 . 1 . . . . . . . . 6447 1 17 . 1 1 5 5 GLN HB2 H 1 1.96 0.01 . 2 . . . . . . . . 6447 1 18 . 1 1 5 5 GLN HB3 H 1 1.87 0.01 . 2 . . . . . . . . 6447 1 19 . 1 1 5 5 GLN HG2 H 1 2.16 0.01 . 2 . . . . . . . . 6447 1 20 . 1 1 5 5 GLN HE21 H 1 7.40 0.01 . 2 . . . . . . . . 6447 1 21 . 1 1 5 5 GLN HE22 H 1 6.33 0.01 . 2 . . . . . . . . 6447 1 22 . 1 1 6 6 VAL N N 15 126.6 0.25 . 1 . . . . . . . . 6447 1 23 . 1 1 6 6 VAL H H 1 8.75 0.01 . 1 . . . . . . . . 6447 1 24 . 1 1 6 6 VAL CA C 13 64.7 0.20 . 1 . . . . . . . . 6447 1 25 . 1 1 6 6 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 6447 1 26 . 1 1 6 6 VAL CB C 13 32.9 0.20 . 1 . . . . . . . . 6447 1 27 . 1 1 6 6 VAL HB H 1 1.92 0.01 . 1 . . . . . . . . 6447 1 28 . 1 1 6 6 VAL HG11 H 1 0.93 0.01 . 2 . . . . . . . . 6447 1 29 . 1 1 6 6 VAL HG12 H 1 0.93 0.01 . 2 . . . . . . . . 6447 1 30 . 1 1 6 6 VAL HG13 H 1 0.93 0.01 . 2 . . . . . . . . 6447 1 31 . 1 1 7 7 VAL N N 15 129.8 0.25 . 1 . . . . . . . . 6447 1 32 . 1 1 7 7 VAL H H 1 9.09 0.01 . 1 . . . . . . . . 6447 1 33 . 1 1 7 7 VAL CA C 13 62.4 0.20 . 1 . . . . . . . . 6447 1 34 . 1 1 7 7 VAL HA H 1 4.16 0.01 . 1 . . . . . . . . 6447 1 35 . 1 1 7 7 VAL CB C 13 33.2 0.20 . 1 . . . . . . . . 6447 1 36 . 1 1 7 7 VAL HB H 1 1.88 0.01 . 1 . . . . . . . . 6447 1 37 . 1 1 7 7 VAL HG11 H 1 0.87 0.01 . 2 . . . . . . . . 6447 1 38 . 1 1 7 7 VAL HG12 H 1 0.87 0.01 . 2 . . . . . . . . 6447 1 39 . 1 1 7 7 VAL HG13 H 1 0.87 0.01 . 2 . . . . . . . . 6447 1 40 . 1 1 7 7 VAL HG21 H 1 0.82 0.01 . 2 . . . . . . . . 6447 1 41 . 1 1 7 7 VAL HG22 H 1 0.82 0.01 . 2 . . . . . . . . 6447 1 42 . 1 1 7 7 VAL HG23 H 1 0.82 0.01 . 2 . . . . . . . . 6447 1 43 . 1 1 8 8 LEU N N 15 128.8 0.25 . 1 . . . . . . . . 6447 1 44 . 1 1 8 8 LEU H H 1 8.37 0.01 . 1 . . . . . . . . 6447 1 45 . 1 1 8 8 LEU HA H 1 4.38 0.01 . 1 . . . . . . . . 6447 1 46 . 1 1 8 8 LEU HB2 H 1 1.75 0.01 . 2 . . . . . . . . 6447 1 47 . 1 1 8 8 LEU HB3 H 1 1.55 0.01 . 2 . . . . . . . . 6447 1 48 . 1 1 8 8 LEU HG H 1 1.60 0.01 . 1 . . . . . . . . 6447 1 49 . 1 1 8 8 LEU HD11 H 1 0.92 0.01 . 2 . . . . . . . . 6447 1 50 . 1 1 8 8 LEU HD12 H 1 0.92 0.01 . 2 . . . . . . . . 6447 1 51 . 1 1 8 8 LEU HD13 H 1 0.92 0.01 . 2 . . . . . . . . 6447 1 52 . 1 1 8 8 LEU HD21 H 1 0.85 0.01 . 2 . . . . . . . . 6447 1 53 . 1 1 8 8 LEU HD22 H 1 0.85 0.01 . 2 . . . . . . . . 6447 1 54 . 1 1 8 8 LEU HD23 H 1 0.85 0.01 . 2 . . . . . . . . 6447 1 55 . 1 1 9 9 PRO CA C 13 64.0 0.20 . 1 . . . . . . . . 6447 1 56 . 1 1 9 9 PRO HA H 1 3.82 0.01 . 1 . . . . . . . . 6447 1 57 . 1 1 9 9 PRO CB C 13 32.5 0.20 . 1 . . . . . . . . 6447 1 58 . 1 1 9 9 PRO HB2 H 1 2.21 0.01 . 2 . . . . . . . . 6447 1 59 . 1 1 9 9 PRO HB3 H 1 1.99 0.01 . 2 . . . . . . . . 6447 1 60 . 1 1 9 9 PRO HG2 H 1 2.09 0.01 . 2 . . . . . . . . 6447 1 61 . 1 1 9 9 PRO HG3 H 1 1.76 0.01 . 2 . . . . . . . . 6447 1 62 . 1 1 10 10 ASN N N 15 113.3 0.25 . 1 . . . . . . . . 6447 1 63 . 1 1 10 10 ASN H H 1 9.21 0.01 . 1 . . . . . . . . 6447 1 64 . 1 1 10 10 ASN CA C 13 55.4 0.20 . 1 . . . . . . . . 6447 1 65 . 1 1 10 10 ASN HA H 1 4.07 0.01 . 1 . . . . . . . . 6447 1 66 . 1 1 10 10 ASN CB C 13 37.5 0.20 . 1 . . . . . . . . 6447 1 67 . 1 1 10 10 ASN HB2 H 1 3.02 0.01 . 2 . . . . . . . . 6447 1 68 . 1 1 10 10 ASN HB3 H 1 2.83 0.01 . 2 . . . . . . . . 6447 1 69 . 1 1 10 10 ASN HD21 H 1 6.71 0.01 . 2 . . . . . . . . 6447 1 70 . 1 1 10 10 ASN HD22 H 1 7.49 0.01 . 2 . . . . . . . . 6447 1 71 . 1 1 11 11 THR N N 15 105.4 0.25 . 1 . . . . . . . . 6447 1 72 . 1 1 11 11 THR H H 1 7.57 0.01 . 1 . . . . . . . . 6447 1 73 . 1 1 11 11 THR CA C 13 60.7 0.20 . 1 . . . . . . . . 6447 1 74 . 1 1 11 11 THR HA H 1 5.22 0.01 . 1 . . . . . . . . 6447 1 75 . 1 1 11 11 THR CB C 13 74.3 0.20 . 1 . . . . . . . . 6447 1 76 . 1 1 11 11 THR HB H 1 3.99 0.01 . 1 . . . . . . . . 6447 1 77 . 1 1 11 11 THR HG21 H 1 1.03 0.01 . 1 . . . . . . . . 6447 1 78 . 1 1 11 11 THR HG22 H 1 1.03 0.01 . 1 . . . . . . . . 6447 1 79 . 1 1 11 11 THR HG23 H 1 1.03 0.01 . 1 . . . . . . . . 6447 1 80 . 1 1 12 12 ALA N N 15 117.6 0.25 . 1 . . . . . . . . 6447 1 81 . 1 1 12 12 ALA H H 1 9.02 0.01 . 1 . . . . . . . . 6447 1 82 . 1 1 12 12 ALA CA C 13 51.1 0.20 . 1 . . . . . . . . 6447 1 83 . 1 1 12 12 ALA HA H 1 5.04 0.01 . 1 . . . . . . . . 6447 1 84 . 1 1 12 12 ALA HB1 H 1 1.12 0.01 . 1 . . . . . . . . 6447 1 85 . 1 1 12 12 ALA HB2 H 1 1.12 0.01 . 1 . . . . . . . . 6447 1 86 . 1 1 12 12 ALA HB3 H 1 1.12 0.01 . 1 . . . . . . . . 6447 1 87 . 1 1 12 12 ALA CB C 13 25.8 0.20 . 1 . . . . . . . . 6447 1 88 . 1 1 13 13 LEU N N 15 116.4 0.25 . 1 . . . . . . . . 6447 1 89 . 1 1 13 13 LEU H H 1 8.99 0.01 . 1 . . . . . . . . 6447 1 90 . 1 1 13 13 LEU CA C 13 54.2 0.20 . 1 . . . . . . . . 6447 1 91 . 1 1 13 13 LEU HA H 1 4.82 0.01 . 1 . . . . . . . . 6447 1 92 . 1 1 13 13 LEU CB C 13 43.0 0.20 . 1 . . . . . . . . 6447 1 93 . 1 1 13 13 LEU HB2 H 1 0.85 0.01 . 2 . . . . . . . . 6447 1 94 . 1 1 13 13 LEU HB3 H 1 0.59 0.01 . 2 . . . . . . . . 6447 1 95 . 1 1 13 13 LEU HD11 H 1 0.07 0.01 . 2 . . . . . . . . 6447 1 96 . 1 1 13 13 LEU HD12 H 1 0.07 0.01 . 2 . . . . . . . . 6447 1 97 . 1 1 13 13 LEU HD13 H 1 0.07 0.01 . 2 . . . . . . . . 6447 1 98 . 1 1 14 14 HIS N N 15 122.2 0.25 . 1 . . . . . . . . 6447 1 99 . 1 1 14 14 HIS H H 1 8.60 0.01 . 1 . . . . . . . . 6447 1 100 . 1 1 14 14 HIS CA C 13 53.3 0.20 . 1 . . . . . . . . 6447 1 101 . 1 1 14 14 HIS HA H 1 4.83 0.01 . 1 . . . . . . . . 6447 1 102 . 1 1 14 14 HIS CB C 13 31.0 0.20 . 1 . . . . . . . . 6447 1 103 . 1 1 14 14 HIS HB2 H 1 3.33 0.01 . 2 . . . . . . . . 6447 1 104 . 1 1 14 14 HIS HB3 H 1 2.62 0.01 . 2 . . . . . . . . 6447 1 105 . 1 1 14 14 HIS HD2 H 1 7.03 0.01 . 1 . . . . . . . . 6447 1 106 . 1 1 14 14 HIS HE1 H 1 8.48 0.01 . 1 . . . . . . . . 6447 1 107 . 1 1 15 15 LEU N N 15 129.3 0.25 . 1 . . . . . . . . 6447 1 108 . 1 1 15 15 LEU H H 1 8.95 0.01 . 1 . . . . . . . . 6447 1 109 . 1 1 15 15 LEU CA C 13 53.9 0.20 . 1 . . . . . . . . 6447 1 110 . 1 1 15 15 LEU HA H 1 4.82 0.01 . 1 . . . . . . . . 6447 1 111 . 1 1 15 15 LEU CB C 13 42.1 0.20 . 1 . . . . . . . . 6447 1 112 . 1 1 15 15 LEU HB2 H 1 0.99 0.01 . 1 . . . . . . . . 6447 1 113 . 1 1 15 15 LEU HG H 1 0.54 0.01 . 1 . . . . . . . . 6447 1 114 . 1 1 15 15 LEU HD11 H 1 0.22 0.01 . 2 . . . . . . . . 6447 1 115 . 1 1 15 15 LEU HD12 H 1 0.22 0.01 . 2 . . . . . . . . 6447 1 116 . 1 1 15 15 LEU HD13 H 1 0.22 0.01 . 2 . . . . . . . . 6447 1 117 . 1 1 15 15 LEU HD21 H 1 -0.17 0.01 . 2 . . . . . . . . 6447 1 118 . 1 1 15 15 LEU HD22 H 1 -0.17 0.01 . 2 . . . . . . . . 6447 1 119 . 1 1 15 15 LEU HD23 H 1 -0.17 0.01 . 2 . . . . . . . . 6447 1 120 . 1 1 16 16 LYS N N 15 117.9 0.25 . 1 . . . . . . . . 6447 1 121 . 1 1 16 16 LYS H H 1 8.19 0.01 . 1 . . . . . . . . 6447 1 122 . 1 1 16 16 LYS CA C 13 55.0 0.20 . 1 . . . . . . . . 6447 1 123 . 1 1 16 16 LYS HA H 1 5.15 0.01 . 1 . . . . . . . . 6447 1 124 . 1 1 16 16 LYS CB C 13 38.2 0.20 . 1 . . . . . . . . 6447 1 125 . 1 1 16 16 LYS HB2 H 1 1.22 0.01 . 2 . . . . . . . . 6447 1 126 . 1 1 16 16 LYS HG2 H 1 1.47 0.01 . 2 . . . . . . . . 6447 1 127 . 1 1 17 17 ALA N N 15 127.4 0.25 . 1 . . . . . . . . 6447 1 128 . 1 1 17 17 ALA H H 1 9.18 0.01 . 1 . . . . . . . . 6447 1 129 . 1 1 17 17 ALA CA C 13 53.1 0.20 . 1 . . . . . . . . 6447 1 130 . 1 1 17 17 ALA HA H 1 5.00 0.01 . 1 . . . . . . . . 6447 1 131 . 1 1 17 17 ALA HB1 H 1 1.86 0.01 . 1 . . . . . . . . 6447 1 132 . 1 1 17 17 ALA HB2 H 1 1.86 0.01 . 1 . . . . . . . . 6447 1 133 . 1 1 17 17 ALA HB3 H 1 1.86 0.01 . 1 . . . . . . . . 6447 1 134 . 1 1 17 17 ALA CB C 13 20.2 0.20 . 1 . . . . . . . . 6447 1 135 . 1 1 18 18 LEU N N 15 126.1 0.25 . 1 . . . . . . . . 6447 1 136 . 1 1 18 18 LEU H H 1 9.74 0.01 . 1 . . . . . . . . 6447 1 137 . 1 1 18 18 LEU CA C 13 53.8 0.20 . 1 . . . . . . . . 6447 1 138 . 1 1 18 18 LEU HA H 1 4.30 0.01 . 1 . . . . . . . . 6447 1 139 . 1 1 18 18 LEU CB C 13 46.7 0.20 . 1 . . . . . . . . 6447 1 140 . 1 1 18 18 LEU HB2 H 1 1.54 0.01 . 2 . . . . . . . . 6447 1 141 . 1 1 18 18 LEU HD11 H 1 0.82 0.01 . 2 . . . . . . . . 6447 1 142 . 1 1 18 18 LEU HD12 H 1 0.82 0.01 . 2 . . . . . . . . 6447 1 143 . 1 1 18 18 LEU HD13 H 1 0.82 0.01 . 2 . . . . . . . . 6447 1 144 . 1 1 18 18 LEU HD21 H 1 0.76 0.01 . 2 . . . . . . . . 6447 1 145 . 1 1 18 18 LEU HD22 H 1 0.76 0.01 . 2 . . . . . . . . 6447 1 146 . 1 1 18 18 LEU HD23 H 1 0.76 0.01 . 2 . . . . . . . . 6447 1 147 . 1 1 19 19 LEU N N 15 126.6 0.25 . 1 . . . . . . . . 6447 1 148 . 1 1 19 19 LEU H H 1 8.63 0.01 . 1 . . . . . . . . 6447 1 149 . 1 1 19 19 LEU CA C 13 53.8 0.20 . 1 . . . . . . . . 6447 1 150 . 1 1 19 19 LEU HA H 1 4.57 0.01 . 1 . . . . . . . . 6447 1 151 . 1 1 19 19 LEU CB C 13 48.2 0.20 . 1 . . . . . . . . 6447 1 152 . 1 1 19 19 LEU HB2 H 1 1.81 0.01 . 2 . . . . . . . . 6447 1 153 . 1 1 19 19 LEU HB3 H 1 1.18 0.01 . 2 . . . . . . . . 6447 1 154 . 1 1 19 19 LEU HG H 1 1.36 0.01 . 1 . . . . . . . . 6447 1 155 . 1 1 19 19 LEU HD11 H 1 0.92 0.01 . 2 . . . . . . . . 6447 1 156 . 1 1 19 19 LEU HD12 H 1 0.92 0.01 . 2 . . . . . . . . 6447 1 157 . 1 1 19 19 LEU HD13 H 1 0.92 0.01 . 2 . . . . . . . . 6447 1 158 . 1 1 20 20 ASP N N 15 117.8 0.25 . 1 . . . . . . . . 6447 1 159 . 1 1 20 20 ASP H H 1 8.08 0.01 . 1 . . . . . . . . 6447 1 160 . 1 1 20 20 ASP CA C 13 54.9 0.20 . 1 . . . . . . . . 6447 1 161 . 1 1 20 20 ASP HA H 1 4.92 0.01 . 1 . . . . . . . . 6447 1 162 . 1 1 20 20 ASP CB C 13 41.7 0.20 . 1 . . . . . . . . 6447 1 163 . 1 1 20 20 ASP HB2 H 1 2.72 0.01 . 2 . . . . . . . . 6447 1 164 . 1 1 20 20 ASP HB3 H 1 2.53 0.01 . 2 . . . . . . . . 6447 1 165 . 1 1 21 21 PHE N N 15 115.2 0.25 . 1 . . . . . . . . 6447 1 166 . 1 1 21 21 PHE H H 1 8.63 0.01 . 1 . . . . . . . . 6447 1 167 . 1 1 21 21 PHE CA C 13 58.0 0.20 . 1 . . . . . . . . 6447 1 168 . 1 1 21 21 PHE HA H 1 4.72 0.01 . 1 . . . . . . . . 6447 1 169 . 1 1 21 21 PHE CB C 13 40.9 0.20 . 1 . . . . . . . . 6447 1 170 . 1 1 21 21 PHE HB2 H 1 3.14 0.01 . 2 . . . . . . . . 6447 1 171 . 1 1 21 21 PHE HB3 H 1 2.83 0.01 . 2 . . . . . . . . 6447 1 172 . 1 1 21 21 PHE HD1 H 1 7.09 0.01 . 2 . . . . . . . . 6447 1 173 . 1 1 21 21 PHE HE1 H 1 7.18 0.01 . 2 . . . . . . . . 6447 1 174 . 1 1 22 22 GLU N N 15 118.3 0.25 . 1 . . . . . . . . 6447 1 175 . 1 1 22 22 GLU H H 1 8.27 0.01 . 1 . . . . . . . . 6447 1 176 . 1 1 22 22 GLU CA C 13 55.4 0.20 . 1 . . . . . . . . 6447 1 177 . 1 1 22 22 GLU HA H 1 4.73 0.01 . 1 . . . . . . . . 6447 1 178 . 1 1 22 22 GLU CB C 13 32.5 0.20 . 1 . . . . . . . . 6447 1 179 . 1 1 22 22 GLU HB2 H 1 1.79 0.01 . 2 . . . . . . . . 6447 1 180 . 1 1 23 23 ASP N N 15 125.4 0.25 . 1 . . . . . . . . 6447 1 181 . 1 1 23 23 ASP H H 1 8.80 0.01 . 1 . . . . . . . . 6447 1 182 . 1 1 23 23 ASP CA C 13 53.7 0.20 . 1 . . . . . . . . 6447 1 183 . 1 1 23 23 ASP HA H 1 4.69 0.01 . 1 . . . . . . . . 6447 1 184 . 1 1 23 23 ASP CB C 13 42.5 0.20 . 1 . . . . . . . . 6447 1 185 . 1 1 23 23 ASP HB2 H 1 2.87 0.01 . 2 . . . . . . . . 6447 1 186 . 1 1 23 23 ASP HB3 H 1 2.64 0.01 . 2 . . . . . . . . 6447 1 187 . 1 1 24 24 LYS N N 15 118.4 0.25 . 1 . . . . . . . . 6447 1 188 . 1 1 24 24 LYS H H 1 8.56 0.01 . 1 . . . . . . . . 6447 1 189 . 1 1 24 24 LYS CA C 13 59.1 0.20 . 1 . . . . . . . . 6447 1 190 . 1 1 24 24 LYS HA H 1 4.06 0.01 . 1 . . . . . . . . 6447 1 191 . 1 1 24 24 LYS CB C 13 32.9 0.20 . 1 . . . . . . . . 6447 1 192 . 1 1 24 24 LYS HB2 H 1 1.80 0.01 . 2 . . . . . . . . 6447 1 193 . 1 1 24 24 LYS HG2 H 1 1.38 0.01 . 2 . . . . . . . . 6447 1 194 . 1 1 25 25 ASP N N 15 117.1 0.25 . 1 . . . . . . . . 6447 1 195 . 1 1 25 25 ASP H H 1 8.09 0.01 . 1 . . . . . . . . 6447 1 196 . 1 1 25 25 ASP CA C 13 55.3 0.20 . 1 . . . . . . . . 6447 1 197 . 1 1 25 25 ASP HA H 1 4.65 0.01 . 1 . . . . . . . . 6447 1 198 . 1 1 25 25 ASP CB C 13 41.9 0.20 . 1 . . . . . . . . 6447 1 199 . 1 1 25 25 ASP HB2 H 1 2.73 0.01 . 2 . . . . . . . . 6447 1 200 . 1 1 25 25 ASP HB3 H 1 2.62 0.01 . 2 . . . . . . . . 6447 1 201 . 1 1 26 26 GLY N N 15 107.5 0.25 . 1 . . . . . . . . 6447 1 202 . 1 1 26 26 GLY H H 1 8.10 0.01 . 1 . . . . . . . . 6447 1 203 . 1 1 26 26 GLY CA C 13 45.8 0.20 . 1 . . . . . . . . 6447 1 204 . 1 1 26 26 GLY HA2 H 1 4.09 0.01 . 2 . . . . . . . . 6447 1 205 . 1 1 26 26 GLY HA3 H 1 3.64 0.01 . 2 . . . . . . . . 6447 1 206 . 1 1 27 27 ASP N N 15 120.9 0.25 . 1 . . . . . . . . 6447 1 207 . 1 1 27 27 ASP H H 1 8.02 0.01 . 1 . . . . . . . . 6447 1 208 . 1 1 27 27 ASP CA C 13 54.8 0.20 . 1 . . . . . . . . 6447 1 209 . 1 1 27 27 ASP HA H 1 4.48 0.01 . 1 . . . . . . . . 6447 1 210 . 1 1 27 27 ASP CB C 13 41.8 0.20 . 1 . . . . . . . . 6447 1 211 . 1 1 27 27 ASP HB2 H 1 2.48 0.01 . 2 . . . . . . . . 6447 1 212 . 1 1 27 27 ASP HB3 H 1 2.35 0.01 . 2 . . . . . . . . 6447 1 213 . 1 1 28 28 LYS N N 15 120.9 0.25 . 1 . . . . . . . . 6447 1 214 . 1 1 28 28 LYS H H 1 8.17 0.01 . 1 . . . . . . . . 6447 1 215 . 1 1 28 28 LYS CA C 13 57.2 0.20 . 1 . . . . . . . . 6447 1 216 . 1 1 28 28 LYS HA H 1 4.14 0.01 . 1 . . . . . . . . 6447 1 217 . 1 1 28 28 LYS CB C 13 33.3 0.20 . 1 . . . . . . . . 6447 1 218 . 1 1 28 28 LYS HB2 H 1 1.58 0.01 . 2 . . . . . . . . 6447 1 219 . 1 1 28 28 LYS HG2 H 1 1.26 0.01 . 2 . . . . . . . . 6447 1 220 . 1 1 28 28 LYS HG3 H 1 1.17 0.01 . 2 . . . . . . . . 6447 1 221 . 1 1 29 29 VAL N N 15 128.7 0.25 . 1 . . . . . . . . 6447 1 222 . 1 1 29 29 VAL H H 1 8.63 0.01 . 1 . . . . . . . . 6447 1 223 . 1 1 29 29 VAL HA H 1 3.60 0.01 . 1 . . . . . . . . 6447 1 224 . 1 1 29 29 VAL HB H 1 0.55 0.01 . 1 . . . . . . . . 6447 1 225 . 1 1 29 29 VAL HG11 H 1 0.38 0.01 . 2 . . . . . . . . 6447 1 226 . 1 1 29 29 VAL HG12 H 1 0.38 0.01 . 2 . . . . . . . . 6447 1 227 . 1 1 29 29 VAL HG13 H 1 0.38 0.01 . 2 . . . . . . . . 6447 1 228 . 1 1 29 29 VAL HG21 H 1 0.05 0.01 . 2 . . . . . . . . 6447 1 229 . 1 1 29 29 VAL HG22 H 1 0.05 0.01 . 2 . . . . . . . . 6447 1 230 . 1 1 29 29 VAL HG23 H 1 0.05 0.01 . 2 . . . . . . . . 6447 1 231 . 1 1 30 30 VAL N N 15 125.3 0.25 . 1 . . . . . . . . 6447 1 232 . 1 1 30 30 VAL H H 1 8.08 0.01 . 1 . . . . . . . . 6447 1 233 . 1 1 30 30 VAL CA C 13 60.8 0.20 . 1 . . . . . . . . 6447 1 234 . 1 1 30 30 VAL HA H 1 4.27 0.01 . 1 . . . . . . . . 6447 1 235 . 1 1 30 30 VAL CB C 13 34.3 0.20 . 1 . . . . . . . . 6447 1 236 . 1 1 30 30 VAL HB H 1 1.87 0.01 . 1 . . . . . . . . 6447 1 237 . 1 1 30 30 VAL HG11 H 1 0.89 0.01 . 2 . . . . . . . . 6447 1 238 . 1 1 30 30 VAL HG12 H 1 0.89 0.01 . 2 . . . . . . . . 6447 1 239 . 1 1 30 30 VAL HG13 H 1 0.89 0.01 . 2 . . . . . . . . 6447 1 240 . 1 1 30 30 VAL HG21 H 1 0.74 0.01 . 2 . . . . . . . . 6447 1 241 . 1 1 30 30 VAL HG22 H 1 0.74 0.01 . 2 . . . . . . . . 6447 1 242 . 1 1 30 30 VAL HG23 H 1 0.74 0.01 . 2 . . . . . . . . 6447 1 243 . 1 1 31 31 ALA N N 15 125.0 0.25 . 1 . . . . . . . . 6447 1 244 . 1 1 31 31 ALA H H 1 8.84 0.01 . 1 . . . . . . . . 6447 1 245 . 1 1 31 31 ALA CA C 13 54.8 0.20 . 1 . . . . . . . . 6447 1 246 . 1 1 31 31 ALA HA H 1 3.48 0.01 . 1 . . . . . . . . 6447 1 247 . 1 1 31 31 ALA HB1 H 1 1.19 0.01 . 1 . . . . . . . . 6447 1 248 . 1 1 31 31 ALA HB2 H 1 1.19 0.01 . 1 . . . . . . . . 6447 1 249 . 1 1 31 31 ALA HB3 H 1 1.19 0.01 . 1 . . . . . . . . 6447 1 250 . 1 1 31 31 ALA CB C 13 19.0 0.20 . 1 . . . . . . . . 6447 1 251 . 1 1 32 32 GLY N N 15 111.6 0.25 . 1 . . . . . . . . 6447 1 252 . 1 1 32 32 GLY H H 1 9.06 0.01 . 1 . . . . . . . . 6447 1 253 . 1 1 32 32 GLY CA C 13 45.6 0.20 . 1 . . . . . . . . 6447 1 254 . 1 1 32 32 GLY HA3 H 1 4.57 0.01 . 2 . . . . . . . . 6447 1 255 . 1 1 33 33 ASP N N 15 123.2 0.25 . 1 . . . . . . . . 6447 1 256 . 1 1 33 33 ASP H H 1 8.86 0.01 . 1 . . . . . . . . 6447 1 257 . 1 1 33 33 ASP CA C 13 56.9 0.20 . 1 . . . . . . . . 6447 1 258 . 1 1 33 33 ASP HA H 1 4.77 0.01 . 1 . . . . . . . . 6447 1 259 . 1 1 33 33 ASP CB C 13 41.8 0.20 . 1 . . . . . . . . 6447 1 260 . 1 1 33 33 ASP HB2 H 1 3.01 0.01 . 2 . . . . . . . . 6447 1 261 . 1 1 33 33 ASP HB3 H 1 2.74 0.01 . 2 . . . . . . . . 6447 1 262 . 1 1 34 34 GLU N N 15 116.2 0.25 . 1 . . . . . . . . 6447 1 263 . 1 1 34 34 GLU H H 1 8.40 0.01 . 1 . . . . . . . . 6447 1 264 . 1 1 34 34 GLU CA C 13 55.9 0.20 . 1 . . . . . . . . 6447 1 265 . 1 1 34 34 GLU HA H 1 5.70 0.01 . 1 . . . . . . . . 6447 1 266 . 1 1 34 34 GLU CB C 13 36.3 0.20 . 1 . . . . . . . . 6447 1 267 . 1 1 34 34 GLU HB2 H 1 1.98 0.01 . 2 . . . . . . . . 6447 1 268 . 1 1 34 34 GLU HG2 H 1 2.21 0.01 . 2 . . . . . . . . 6447 1 269 . 1 1 35 35 TRP N N 15 119.3 0.25 . 1 . . . . . . . . 6447 1 270 . 1 1 35 35 TRP H H 1 8.49 0.01 . 1 . . . . . . . . 6447 1 271 . 1 1 35 35 TRP CA C 13 58.1 0.20 . 1 . . . . . . . . 6447 1 272 . 1 1 35 35 TRP HA H 1 4.66 0.01 . 1 . . . . . . . . 6447 1 273 . 1 1 35 35 TRP CB C 13 31.5 0.20 . 1 . . . . . . . . 6447 1 274 . 1 1 35 35 TRP HB2 H 1 3.60 0.01 . 2 . . . . . . . . 6447 1 275 . 1 1 35 35 TRP HB3 H 1 3.22 0.01 . 2 . . . . . . . . 6447 1 276 . 1 1 35 35 TRP NE1 N 15 130.2 0.25 . 1 . . . . . . . . 6447 1 277 . 1 1 35 35 TRP HD1 H 1 7.10 0.01 . 1 . . . . . . . . 6447 1 278 . 1 1 35 35 TRP HE3 H 1 7.03 0.01 . 1 . . . . . . . . 6447 1 279 . 1 1 35 35 TRP HE1 H 1 10.26 0.01 . 1 . . . . . . . . 6447 1 280 . 1 1 35 35 TRP HZ3 H 1 6.86 0.01 . 1 . . . . . . . . 6447 1 281 . 1 1 35 35 TRP HZ2 H 1 7.56 0.01 . 1 . . . . . . . . 6447 1 282 . 1 1 35 35 TRP HH2 H 1 7.10 0.01 . 1 . . . . . . . . 6447 1 283 . 1 1 36 36 LEU N N 15 115.2 0.25 . 1 . . . . . . . . 6447 1 284 . 1 1 36 36 LEU H H 1 8.54 0.01 . 1 . . . . . . . . 6447 1 285 . 1 1 36 36 LEU CA C 13 53.5 0.20 . 1 . . . . . . . . 6447 1 286 . 1 1 36 36 LEU HA H 1 5.42 0.01 . 1 . . . . . . . . 6447 1 287 . 1 1 36 36 LEU CB C 13 45.4 0.20 . 1 . . . . . . . . 6447 1 288 . 1 1 36 36 LEU HB2 H 1 1.77 0.01 . 2 . . . . . . . . 6447 1 289 . 1 1 36 36 LEU HB3 H 1 1.49 0.01 . 2 . . . . . . . . 6447 1 290 . 1 1 36 36 LEU HD11 H 1 0.94 0.01 . 2 . . . . . . . . 6447 1 291 . 1 1 36 36 LEU HD12 H 1 0.94 0.01 . 2 . . . . . . . . 6447 1 292 . 1 1 36 36 LEU HD13 H 1 0.94 0.01 . 2 . . . . . . . . 6447 1 293 . 1 1 36 36 LEU HD21 H 1 0.61 0.01 . 2 . . . . . . . . 6447 1 294 . 1 1 36 36 LEU HD22 H 1 0.61 0.01 . 2 . . . . . . . . 6447 1 295 . 1 1 36 36 LEU HD23 H 1 0.61 0.01 . 2 . . . . . . . . 6447 1 296 . 1 1 37 37 PHE N N 15 122.0 0.25 . 1 . . . . . . . . 6447 1 297 . 1 1 37 37 PHE H H 1 8.75 0.01 . 1 . . . . . . . . 6447 1 298 . 1 1 37 37 PHE CA C 13 57.7 0.20 . 1 . . . . . . . . 6447 1 299 . 1 1 37 37 PHE HA H 1 4.81 0.01 . 1 . . . . . . . . 6447 1 300 . 1 1 37 37 PHE CB C 13 41.8 0.20 . 1 . . . . . . . . 6447 1 301 . 1 1 37 37 PHE HB2 H 1 2.85 0.01 . 2 . . . . . . . . 6447 1 302 . 1 1 37 37 PHE HZ H 1 7.22 0.01 . 1 . . . . . . . . 6447 1 303 . 1 1 37 37 PHE HD1 H 1 7.26 0.01 . 3 . . . . . . . . 6447 1 304 . 1 1 37 37 PHE HE1 H 1 7.14 0.01 . 3 . . . . . . . . 6447 1 305 . 1 1 38 38 GLU N N 15 127.4 0.25 . 1 . . . . . . . . 6447 1 306 . 1 1 38 38 GLU H H 1 8.70 0.01 . 1 . . . . . . . . 6447 1 307 . 1 1 38 38 GLU CA C 13 57.5 0.20 . 1 . . . . . . . . 6447 1 308 . 1 1 38 38 GLU HA H 1 4.14 0.01 . 1 . . . . . . . . 6447 1 309 . 1 1 38 38 GLU CB C 13 31.3 0.20 . 1 . . . . . . . . 6447 1 310 . 1 1 38 38 GLU HB2 H 1 2.05 0.01 . 2 . . . . . . . . 6447 1 311 . 1 1 38 38 GLU HB3 H 1 1.72 0.01 . 2 . . . . . . . . 6447 1 312 . 1 1 38 38 GLU HG2 H 1 1.87 0.01 . 2 . . . . . . . . 6447 1 313 . 1 1 39 39 GLY N N 15 107.7 0.25 . 1 . . . . . . . . 6447 1 314 . 1 1 39 39 GLY H H 1 8.44 0.01 . 1 . . . . . . . . 6447 1 315 . 1 1 39 39 GLY HA2 H 1 3.63 0.01 . 2 . . . . . . . . 6447 1 316 . 1 1 39 39 GLY HA3 H 1 3.48 0.01 . 2 . . . . . . . . 6447 1 317 . 1 1 40 40 PRO CA C 13 61.3 0.20 . 1 . . . . . . . . 6447 1 318 . 1 1 40 40 PRO HA H 1 4.77 0.01 . 1 . . . . . . . . 6447 1 319 . 1 1 40 40 PRO CB C 13 35.6 0.20 . 1 . . . . . . . . 6447 1 320 . 1 1 40 40 PRO HB2 H 1 1.96 0.01 . 2 . . . . . . . . 6447 1 321 . 1 1 40 40 PRO HB3 H 1 1.89 0.01 . 2 . . . . . . . . 6447 1 322 . 1 1 40 40 PRO HG2 H 1 2.19 0.01 . 2 . . . . . . . . 6447 1 323 . 1 1 41 41 GLY N N 15 107.7 0.25 . 1 . . . . . . . . 6447 1 324 . 1 1 41 41 GLY H H 1 8.40 0.01 . 1 . . . . . . . . 6447 1 325 . 1 1 41 41 GLY CA C 13 46.5 0.20 . 1 . . . . . . . . 6447 1 326 . 1 1 41 41 GLY HA2 H 1 4.29 0.01 . 2 . . . . . . . . 6447 1 327 . 1 1 41 41 GLY HA3 H 1 4.19 0.01 . 2 . . . . . . . . 6447 1 328 . 1 1 42 42 THR N N 15 115.7 0.25 . 1 . . . . . . . . 6447 1 329 . 1 1 42 42 THR H H 1 8.96 0.01 . 1 . . . . . . . . 6447 1 330 . 1 1 42 42 THR CA C 13 62.4 0.20 . 1 . . . . . . . . 6447 1 331 . 1 1 42 42 THR HA H 1 4.80 0.01 . 1 . . . . . . . . 6447 1 332 . 1 1 42 42 THR CB C 13 71.1 0.20 . 1 . . . . . . . . 6447 1 333 . 1 1 42 42 THR HB H 1 3.91 0.01 . 1 . . . . . . . . 6447 1 334 . 1 1 42 42 THR HG21 H 1 0.99 0.01 . 1 . . . . . . . . 6447 1 335 . 1 1 42 42 THR HG22 H 1 0.99 0.01 . 1 . . . . . . . . 6447 1 336 . 1 1 42 42 THR HG23 H 1 0.99 0.01 . 1 . . . . . . . . 6447 1 337 . 1 1 43 43 TYR N N 15 127.4 0.25 . 1 . . . . . . . . 6447 1 338 . 1 1 43 43 TYR H H 1 9.12 0.01 . 1 . . . . . . . . 6447 1 339 . 1 1 43 43 TYR CA C 13 57.9 0.20 . 1 . . . . . . . . 6447 1 340 . 1 1 43 43 TYR HA H 1 3.91 0.01 . 1 . . . . . . . . 6447 1 341 . 1 1 43 43 TYR CB C 13 41.3 0.20 . 1 . . . . . . . . 6447 1 342 . 1 1 43 43 TYR HB2 H 1 2.28 0.01 . 2 . . . . . . . . 6447 1 343 . 1 1 43 43 TYR HB3 H 1 1.94 0.01 . 2 . . . . . . . . 6447 1 344 . 1 1 43 43 TYR HE1 H 1 6.35 0.01 . 3 . . . . . . . . 6447 1 345 . 1 1 43 43 TYR HD1 H 1 6.18 0.01 . 3 . . . . . . . . 6447 1 346 . 1 1 44 44 ILE N N 15 128.0 0.25 . 1 . . . . . . . . 6447 1 347 . 1 1 44 44 ILE H H 1 7.22 0.01 . 1 . . . . . . . . 6447 1 348 . 1 1 44 44 ILE HA H 1 4.20 0.01 . 1 . . . . . . . . 6447 1 349 . 1 1 44 44 ILE HB H 1 1.53 0.01 . 1 . . . . . . . . 6447 1 350 . 1 1 44 44 ILE HG21 H 1 0.70 0.01 . 1 . . . . . . . . 6447 1 351 . 1 1 44 44 ILE HG22 H 1 0.70 0.01 . 1 . . . . . . . . 6447 1 352 . 1 1 44 44 ILE HG23 H 1 0.70 0.01 . 1 . . . . . . . . 6447 1 353 . 1 1 44 44 ILE HG12 H 1 1.30 0.01 . 2 . . . . . . . . 6447 1 354 . 1 1 44 44 ILE HG13 H 1 0.98 0.01 . 2 . . . . . . . . 6447 1 355 . 1 1 44 44 ILE HD11 H 1 0.70 0.01 . 1 . . . . . . . . 6447 1 356 . 1 1 44 44 ILE HD12 H 1 0.70 0.01 . 1 . . . . . . . . 6447 1 357 . 1 1 44 44 ILE HD13 H 1 0.70 0.01 . 1 . . . . . . . . 6447 1 358 . 1 1 45 45 PRO CA C 13 63.5 0.20 . 1 . . . . . . . . 6447 1 359 . 1 1 45 45 PRO HA H 1 3.94 0.01 . 1 . . . . . . . . 6447 1 360 . 1 1 45 45 PRO CB C 13 34.0 0.20 . 1 . . . . . . . . 6447 1 361 . 1 1 45 45 PRO HB2 H 1 2.20 0.01 . 2 . . . . . . . . 6447 1 362 . 1 1 45 45 PRO HG2 H 1 1.59 0.01 . 2 . . . . . . . . 6447 1 363 . 1 1 46 46 ARG N N 15 114.4 0.25 . 1 . . . . . . . . 6447 1 364 . 1 1 46 46 ARG H H 1 8.08 0.01 . 1 . . . . . . . . 6447 1 365 . 1 1 46 46 ARG CA C 13 55.5 0.20 . 1 . . . . . . . . 6447 1 366 . 1 1 46 46 ARG HA H 1 4.61 0.01 . 1 . . . . . . . . 6447 1 367 . 1 1 46 46 ARG CB C 13 34.3 0.20 . 1 . . . . . . . . 6447 1 368 . 1 1 46 46 ARG HB2 H 1 1.74 0.01 . 2 . . . . . . . . 6447 1 369 . 1 1 47 47 LYS N N 15 119.8 0.25 . 1 . . . . . . . . 6447 1 370 . 1 1 47 47 LYS H H 1 8.50 0.01 . 1 . . . . . . . . 6447 1 371 . 1 1 47 47 LYS CA C 13 59.5 0.20 . 1 . . . . . . . . 6447 1 372 . 1 1 47 47 LYS HA H 1 3.95 0.01 . 1 . . . . . . . . 6447 1 373 . 1 1 47 47 LYS CB C 13 33.0 0.20 . 1 . . . . . . . . 6447 1 374 . 1 1 47 47 LYS HB2 H 1 1.63 0.01 . 2 . . . . . . . . 6447 1 375 . 1 1 47 47 LYS HG2 H 1 1.34 0.01 . 2 . . . . . . . . 6447 1 376 . 1 1 48 48 GLU N N 15 114.2 0.25 . 1 . . . . . . . . 6447 1 377 . 1 1 48 48 GLU H H 1 9.11 0.01 . 1 . . . . . . . . 6447 1 378 . 1 1 48 48 GLU CA C 13 59.7 0.20 . 1 . . . . . . . . 6447 1 379 . 1 1 48 48 GLU HA H 1 3.90 0.01 . 1 . . . . . . . . 6447 1 380 . 1 1 48 48 GLU CB C 13 30.7 0.20 . 1 . . . . . . . . 6447 1 381 . 1 1 48 48 GLU HB2 H 1 1.74 0.01 . 2 . . . . . . . . 6447 1 382 . 1 1 48 48 GLU HB3 H 1 1.61 0.01 . 2 . . . . . . . . 6447 1 383 . 1 1 48 48 GLU HG2 H 1 2.31 0.01 . 2 . . . . . . . . 6447 1 384 . 1 1 49 49 VAL N N 15 117.2 0.25 . 1 . . . . . . . . 6447 1 385 . 1 1 49 49 VAL H H 1 7.64 0.01 . 1 . . . . . . . . 6447 1 386 . 1 1 49 49 VAL CA C 13 62.4 0.20 . 1 . . . . . . . . 6447 1 387 . 1 1 49 49 VAL HA H 1 4.59 0.01 . 1 . . . . . . . . 6447 1 388 . 1 1 49 49 VAL CB C 13 36.8 0.20 . 1 . . . . . . . . 6447 1 389 . 1 1 49 49 VAL HB H 1 1.76 0.01 . 1 . . . . . . . . 6447 1 390 . 1 1 49 49 VAL HG11 H 1 1.03 0.01 . 2 . . . . . . . . 6447 1 391 . 1 1 49 49 VAL HG12 H 1 1.03 0.01 . 2 . . . . . . . . 6447 1 392 . 1 1 49 49 VAL HG13 H 1 1.03 0.01 . 2 . . . . . . . . 6447 1 393 . 1 1 49 49 VAL HG21 H 1 0.81 0.01 . 2 . . . . . . . . 6447 1 394 . 1 1 49 49 VAL HG22 H 1 0.81 0.01 . 2 . . . . . . . . 6447 1 395 . 1 1 49 49 VAL HG23 H 1 0.81 0.01 . 2 . . . . . . . . 6447 1 396 . 1 1 50 50 GLU N N 15 128.2 0.25 . 1 . . . . . . . . 6447 1 397 . 1 1 50 50 GLU H H 1 9.25 0.01 . 1 . . . . . . . . 6447 1 398 . 1 1 50 50 GLU CA C 13 54.7 0.20 . 1 . . . . . . . . 6447 1 399 . 1 1 50 50 GLU HA H 1 4.99 0.01 . 1 . . . . . . . . 6447 1 400 . 1 1 50 50 GLU CB C 13 34.1 0.20 . 1 . . . . . . . . 6447 1 401 . 1 1 50 50 GLU HB2 H 1 1.80 0.01 . 2 . . . . . . . . 6447 1 402 . 1 1 50 50 GLU HB3 H 1 1.77 0.01 . 2 . . . . . . . . 6447 1 403 . 1 1 50 50 GLU HG2 H 1 1.85 0.01 . 2 . . . . . . . . 6447 1 404 . 1 1 51 51 VAL N N 15 124.2 0.25 . 1 . . . . . . . . 6447 1 405 . 1 1 51 51 VAL H H 1 8.60 0.01 . 1 . . . . . . . . 6447 1 406 . 1 1 51 51 VAL CA C 13 62.4 0.20 . 1 . . . . . . . . 6447 1 407 . 1 1 51 51 VAL HA H 1 3.90 0.01 . 1 . . . . . . . . 6447 1 408 . 1 1 51 51 VAL CB C 13 31.4 0.20 . 1 . . . . . . . . 6447 1 409 . 1 1 51 51 VAL HB H 1 1.93 0.01 . 1 . . . . . . . . 6447 1 410 . 1 1 51 51 VAL HG11 H 1 0.62 0.01 . 2 . . . . . . . . 6447 1 411 . 1 1 51 51 VAL HG12 H 1 0.62 0.01 . 2 . . . . . . . . 6447 1 412 . 1 1 51 51 VAL HG13 H 1 0.62 0.01 . 2 . . . . . . . . 6447 1 413 . 1 1 52 52 VAL N N 15 128.7 0.25 . 1 . . . . . . . . 6447 1 414 . 1 1 52 52 VAL H H 1 8.95 0.01 . 1 . . . . . . . . 6447 1 415 . 1 1 52 52 VAL CA C 13 65.7 0.20 . 1 . . . . . . . . 6447 1 416 . 1 1 52 52 VAL HA H 1 3.44 0.01 . 1 . . . . . . . . 6447 1 417 . 1 1 52 52 VAL CB C 13 33.7 0.20 . 1 . . . . . . . . 6447 1 418 . 1 1 52 52 VAL HB H 1 0.99 0.01 . 1 . . . . . . . . 6447 1 419 . 1 1 52 52 VAL HG11 H 1 0.46 0.01 . 2 . . . . . . . . 6447 1 420 . 1 1 52 52 VAL HG12 H 1 0.46 0.01 . 2 . . . . . . . . 6447 1 421 . 1 1 52 52 VAL HG13 H 1 0.46 0.01 . 2 . . . . . . . . 6447 1 422 . 1 1 52 52 VAL HG21 H 1 0.33 0.01 . 2 . . . . . . . . 6447 1 423 . 1 1 52 52 VAL HG22 H 1 0.33 0.01 . 2 . . . . . . . . 6447 1 424 . 1 1 52 52 VAL HG23 H 1 0.33 0.01 . 2 . . . . . . . . 6447 1 425 . 1 1 53 53 GLU N N 15 108.8 0.25 . 1 . . . . . . . . 6447 1 426 . 1 1 53 53 GLU H H 1 7.15 0.01 . 1 . . . . . . . . 6447 1 427 . 1 1 53 53 GLU CA C 13 55.3 0.20 . 1 . . . . . . . . 6447 1 428 . 1 1 53 53 GLU HA H 1 4.50 0.01 . 1 . . . . . . . . 6447 1 429 . 1 1 53 53 GLU CB C 13 33.9 0.20 . 1 . . . . . . . . 6447 1 430 . 1 1 53 53 GLU HB2 H 1 1.96 0.01 . 2 . . . . . . . . 6447 1 431 . 1 1 53 53 GLU HB3 H 1 1.93 0.01 . 2 . . . . . . . . 6447 1 432 . 1 1 53 53 GLU HG2 H 1 2.25 0.01 . 2 . . . . . . . . 6447 1 433 . 1 1 54 54 ILE N N 15 120.9 0.25 . 1 . . . . . . . . 6447 1 434 . 1 1 54 54 ILE H H 1 8.63 0.01 . 1 . . . . . . . . 6447 1 435 . 1 1 54 54 ILE CA C 13 61.9 0.20 . 1 . . . . . . . . 6447 1 436 . 1 1 54 54 ILE HA H 1 4.52 0.01 . 1 . . . . . . . . 6447 1 437 . 1 1 54 54 ILE CB C 13 39.8 0.20 . 1 . . . . . . . . 6447 1 438 . 1 1 54 54 ILE HB H 1 1.65 0.01 . 1 . . . . . . . . 6447 1 439 . 1 1 54 54 ILE HG13 H 1 0.75 0.01 . 2 . . . . . . . . 6447 1 440 . 1 1 54 54 ILE HG12 H 1 1.44 0.01 . 2 . . . . . . . . 6447 1 441 . 1 1 54 54 ILE HD11 H 1 0.55 0.01 . 1 . . . . . . . . 6447 1 442 . 1 1 54 54 ILE HD12 H 1 0.55 0.01 . 1 . . . . . . . . 6447 1 443 . 1 1 54 54 ILE HD13 H 1 0.55 0.01 . 1 . . . . . . . . 6447 1 444 . 1 1 55 55 ILE N N 15 127.5 0.25 . 1 . . . . . . . . 6447 1 445 . 1 1 55 55 ILE H H 1 9.30 0.01 . 1 . . . . . . . . 6447 1 446 . 1 1 55 55 ILE CA C 13 60.6 0.20 . 1 . . . . . . . . 6447 1 447 . 1 1 55 55 ILE HA H 1 4.24 0.01 . 1 . . . . . . . . 6447 1 448 . 1 1 55 55 ILE CB C 13 40.6 0.20 . 1 . . . . . . . . 6447 1 449 . 1 1 55 55 ILE HB H 1 1.59 0.01 . 1 . . . . . . . . 6447 1 450 . 1 1 55 55 ILE HG13 H 1 0.74 0.01 . 2 . . . . . . . . 6447 1 451 . 1 1 55 55 ILE HG12 H 1 1.29 0.01 . 2 . . . . . . . . 6447 1 452 . 1 1 55 55 ILE HD11 H 1 0.62 0.01 . 1 . . . . . . . . 6447 1 453 . 1 1 55 55 ILE HD12 H 1 0.62 0.01 . 1 . . . . . . . . 6447 1 454 . 1 1 55 55 ILE HD13 H 1 0.62 0.01 . 1 . . . . . . . . 6447 1 455 . 1 1 56 56 GLN N N 15 122.9 0.25 . 1 . . . . . . . . 6447 1 456 . 1 1 56 56 GLN H H 1 8.64 0.01 . 1 . . . . . . . . 6447 1 457 . 1 1 56 56 GLN CA C 13 54.6 0.20 . 1 . . . . . . . . 6447 1 458 . 1 1 56 56 GLN HA H 1 4.62 0.01 . 1 . . . . . . . . 6447 1 459 . 1 1 56 56 GLN CB C 13 31.9 0.20 . 1 . . . . . . . . 6447 1 460 . 1 1 56 56 GLN HB2 H 1 2.09 0.01 . 2 . . . . . . . . 6447 1 461 . 1 1 56 56 GLN HB3 H 1 1.88 0.01 . 2 . . . . . . . . 6447 1 462 . 1 1 56 56 GLN HG2 H 1 2.26 0.01 . 2 . . . . . . . . 6447 1 463 . 1 1 56 56 GLN HE21 H 1 6.72 0.01 . 1 . . . . . . . . 6447 1 464 . 1 1 56 56 GLN HE22 H 1 7.46 0.01 . 1 . . . . . . . . 6447 1 465 . 1 1 57 57 ALA N N 15 122.1 0.25 . 1 . . . . . . . . 6447 1 466 . 1 1 57 57 ALA H H 1 7.94 0.01 . 1 . . . . . . . . 6447 1 467 . 1 1 57 57 ALA CA C 13 53.4 0.20 . 1 . . . . . . . . 6447 1 468 . 1 1 57 57 ALA HA H 1 4.29 0.01 . 1 . . . . . . . . 6447 1 469 . 1 1 57 57 ALA HB1 H 1 0.99 0.01 . 1 . . . . . . . . 6447 1 470 . 1 1 57 57 ALA HB2 H 1 0.99 0.01 . 1 . . . . . . . . 6447 1 471 . 1 1 57 57 ALA HB3 H 1 0.99 0.01 . 1 . . . . . . . . 6447 1 472 . 1 1 57 57 ALA CB C 13 20.1 0.20 . 1 . . . . . . . . 6447 1 473 . 1 1 58 58 THR N N 15 119.4 0.25 . 1 . . . . . . . . 6447 1 474 . 1 1 58 58 THR H H 1 8.77 0.01 . 1 . . . . . . . . 6447 1 475 . 1 1 58 58 THR CA C 13 64.4 0.20 . 1 . . . . . . . . 6447 1 476 . 1 1 58 58 THR HA H 1 4.26 0.01 . 1 . . . . . . . . 6447 1 477 . 1 1 58 58 THR CB C 13 71.6 0.20 . 1 . . . . . . . . 6447 1 478 . 1 1 58 58 THR HB H 1 3.88 0.01 . 1 . . . . . . . . 6447 1 479 . 1 1 58 58 THR HG21 H 1 1.11 0.01 . 1 . . . . . . . . 6447 1 480 . 1 1 58 58 THR HG22 H 1 1.11 0.01 . 1 . . . . . . . . 6447 1 481 . 1 1 58 58 THR HG23 H 1 1.11 0.01 . 1 . . . . . . . . 6447 1 482 . 1 1 59 59 ILE N N 15 127.0 0.25 . 1 . . . . . . . . 6447 1 483 . 1 1 59 59 ILE H H 1 8.64 0.01 . 1 . . . . . . . . 6447 1 484 . 1 1 59 59 ILE CA C 13 61.6 0.20 . 1 . . . . . . . . 6447 1 485 . 1 1 59 59 ILE HA H 1 3.98 0.01 . 1 . . . . . . . . 6447 1 486 . 1 1 59 59 ILE CB C 13 37.3 0.20 . 1 . . . . . . . . 6447 1 487 . 1 1 59 59 ILE HB H 1 1.82 0.01 . 1 . . . . . . . . 6447 1 488 . 1 1 59 59 ILE HG21 H 1 0.58 0.01 . 1 . . . . . . . . 6447 1 489 . 1 1 59 59 ILE HG22 H 1 0.58 0.01 . 1 . . . . . . . . 6447 1 490 . 1 1 59 59 ILE HG23 H 1 0.58 0.01 . 1 . . . . . . . . 6447 1 491 . 1 1 59 59 ILE HD11 H 1 0.65 0.01 . 1 . . . . . . . . 6447 1 492 . 1 1 59 59 ILE HD12 H 1 0.65 0.01 . 1 . . . . . . . . 6447 1 493 . 1 1 59 59 ILE HD13 H 1 0.65 0.01 . 1 . . . . . . . . 6447 1 494 . 1 1 60 60 ILE N N 15 129.0 0.25 . 1 . . . . . . . . 6447 1 495 . 1 1 60 60 ILE H H 1 8.31 0.01 . 1 . . . . . . . . 6447 1 496 . 1 1 60 60 ILE CA C 13 62.9 0.20 . 1 . . . . . . . . 6447 1 497 . 1 1 60 60 ILE HA H 1 3.85 0.01 . 1 . . . . . . . . 6447 1 498 . 1 1 60 60 ILE CB C 13 39.2 0.20 . 1 . . . . . . . . 6447 1 499 . 1 1 60 60 ILE HB H 1 2.08 0.01 . 1 . . . . . . . . 6447 1 500 . 1 1 60 60 ILE HG21 H 1 0.59 0.01 . 1 . . . . . . . . 6447 1 501 . 1 1 60 60 ILE HG22 H 1 0.59 0.01 . 1 . . . . . . . . 6447 1 502 . 1 1 60 60 ILE HG23 H 1 0.59 0.01 . 1 . . . . . . . . 6447 1 503 . 1 1 60 60 ILE HD11 H 1 0.65 0.01 . 1 . . . . . . . . 6447 1 504 . 1 1 60 60 ILE HD12 H 1 0.65 0.01 . 1 . . . . . . . . 6447 1 505 . 1 1 60 60 ILE HD13 H 1 0.65 0.01 . 1 . . . . . . . . 6447 1 506 . 1 1 61 61 ARG N N 15 126.3 0.25 . 1 . . . . . . . . 6447 1 507 . 1 1 61 61 ARG H H 1 8.30 0.01 . 1 . . . . . . . . 6447 1 508 . 1 1 61 61 ARG CA C 13 57.7 0.20 . 1 . . . . . . . . 6447 1 509 . 1 1 61 61 ARG HA H 1 4.43 0.01 . 1 . . . . . . . . 6447 1 510 . 1 1 61 61 ARG CB C 13 32.1 0.20 . 1 . . . . . . . . 6447 1 511 . 1 1 61 61 ARG HB2 H 1 1.46 0.01 . 2 . . . . . . . . 6447 1 512 . 1 1 61 61 ARG HG2 H 1 1.84 0.01 . 2 . . . . . . . . 6447 1 513 . 1 1 62 62 GLN N N 15 115.9 0.25 . 1 . . . . . . . . 6447 1 514 . 1 1 62 62 GLN H H 1 8.09 0.01 . 1 . . . . . . . . 6447 1 515 . 1 1 62 62 GLN CA C 13 58.5 0.20 . 1 . . . . . . . . 6447 1 516 . 1 1 62 62 GLN HA H 1 3.85 0.01 . 1 . . . . . . . . 6447 1 517 . 1 1 62 62 GLN CB C 13 29.3 0.20 . 1 . . . . . . . . 6447 1 518 . 1 1 62 62 GLN HB2 H 1 1.94 0.01 . 2 . . . . . . . . 6447 1 519 . 1 1 62 62 GLN HB3 H 1 1.87 0.01 . 2 . . . . . . . . 6447 1 520 . 1 1 62 62 GLN HG2 H 1 2.34 0.01 . 1 . . . . . . . . 6447 1 521 . 1 1 62 62 GLN HE21 H 1 6.81 0.01 . 2 . . . . . . . . 6447 1 522 . 1 1 62 62 GLN HE22 H 1 7.45 0.01 . 2 . . . . . . . . 6447 1 523 . 1 1 63 63 ASN N N 15 115.1 0.25 . 1 . . . . . . . . 6447 1 524 . 1 1 63 63 ASN H H 1 8.89 0.01 . 1 . . . . . . . . 6447 1 525 . 1 1 63 63 ASN CA C 13 55.9 0.20 . 1 . . . . . . . . 6447 1 526 . 1 1 63 63 ASN HA H 1 4.25 0.01 . 1 . . . . . . . . 6447 1 527 . 1 1 63 63 ASN CB C 13 38.0 0.20 . 1 . . . . . . . . 6447 1 528 . 1 1 63 63 ASN HB2 H 1 3.11 0.01 . 2 . . . . . . . . 6447 1 529 . 1 1 63 63 ASN HB3 H 1 3.02 0.01 . 2 . . . . . . . . 6447 1 530 . 1 1 63 63 ASN HD21 H 1 6.91 0.01 . 2 . . . . . . . . 6447 1 531 . 1 1 63 63 ASN HD22 H 1 7.59 0.01 . 2 . . . . . . . . 6447 1 532 . 1 1 64 64 GLN N N 15 115.9 0.25 . 1 . . . . . . . . 6447 1 533 . 1 1 64 64 GLN H H 1 7.91 0.01 . 1 . . . . . . . . 6447 1 534 . 1 1 64 64 GLN CA C 13 55.6 0.20 . 1 . . . . . . . . 6447 1 535 . 1 1 64 64 GLN HA H 1 5.12 0.01 . 1 . . . . . . . . 6447 1 536 . 1 1 64 64 GLN CB C 13 33.6 0.20 . 1 . . . . . . . . 6447 1 537 . 1 1 64 64 GLN HB2 H 1 2.29 0.01 . 2 . . . . . . . . 6447 1 538 . 1 1 64 64 GLN HB3 H 1 2.06 0.01 . 2 . . . . . . . . 6447 1 539 . 1 1 64 64 GLN HG2 H 1 2.17 0.01 . 2 . . . . . . . . 6447 1 540 . 1 1 64 64 GLN HG3 H 1 1.74 0.01 . 2 . . . . . . . . 6447 1 541 . 1 1 64 64 GLN HE21 H 1 7.59 0.01 . 2 . . . . . . . . 6447 1 542 . 1 1 64 64 GLN HE22 H 1 6.38 0.01 . 2 . . . . . . . . 6447 1 543 . 1 1 65 65 ALA N N 15 118.0 0.25 . 1 . . . . . . . . 6447 1 544 . 1 1 65 65 ALA H H 1 8.53 0.01 . 1 . . . . . . . . 6447 1 545 . 1 1 65 65 ALA CA C 13 51.2 0.20 . 1 . . . . . . . . 6447 1 546 . 1 1 65 65 ALA HA H 1 4.72 0.01 . 1 . . . . . . . . 6447 1 547 . 1 1 65 65 ALA HB1 H 1 1.00 0.01 . 1 . . . . . . . . 6447 1 548 . 1 1 65 65 ALA HB2 H 1 1.00 0.01 . 1 . . . . . . . . 6447 1 549 . 1 1 65 65 ALA HB3 H 1 1.00 0.01 . 1 . . . . . . . . 6447 1 550 . 1 1 65 65 ALA CB C 13 24.4 0.20 . 1 . . . . . . . . 6447 1 551 . 1 1 66 66 LEU N N 15 122.6 0.25 . 1 . . . . . . . . 6447 1 552 . 1 1 66 66 LEU H H 1 8.76 0.01 . 1 . . . . . . . . 6447 1 553 . 1 1 66 66 LEU CA C 13 56.4 0.20 . 1 . . . . . . . . 6447 1 554 . 1 1 66 66 LEU CB C 13 44.4 0.20 . 1 . . . . . . . . 6447 1 555 . 1 1 66 66 LEU HB2 H 1 1.56 0.01 . 2 . . . . . . . . 6447 1 556 . 1 1 66 66 LEU HD11 H 1 0.66 0.01 . 2 . . . . . . . . 6447 1 557 . 1 1 66 66 LEU HD12 H 1 0.66 0.01 . 2 . . . . . . . . 6447 1 558 . 1 1 66 66 LEU HD13 H 1 0.66 0.01 . 2 . . . . . . . . 6447 1 559 . 1 1 66 66 LEU HD21 H 1 0.59 0.01 . 2 . . . . . . . . 6447 1 560 . 1 1 66 66 LEU HD22 H 1 0.59 0.01 . 2 . . . . . . . . 6447 1 561 . 1 1 66 66 LEU HD23 H 1 0.59 0.01 . 2 . . . . . . . . 6447 1 562 . 1 1 67 67 ARG N N 15 116.6 0.25 . 1 . . . . . . . . 6447 1 563 . 1 1 67 67 ARG H H 1 7.65 0.01 . 1 . . . . . . . . 6447 1 564 . 1 1 67 67 ARG CA C 13 56.5 0.20 . 1 . . . . . . . . 6447 1 565 . 1 1 67 67 ARG HA H 1 4.59 0.01 . 1 . . . . . . . . 6447 1 566 . 1 1 67 67 ARG CB C 13 32.6 0.20 . 1 . . . . . . . . 6447 1 567 . 1 1 67 67 ARG HB2 H 1 1.54 0.01 . 2 . . . . . . . . 6447 1 568 . 1 1 68 68 LEU N N 15 126.2 0.25 . 1 . . . . . . . . 6447 1 569 . 1 1 68 68 LEU H H 1 8.31 0.01 . 1 . . . . . . . . 6447 1 570 . 1 1 68 68 LEU CA C 13 53.0 0.20 . 1 . . . . . . . . 6447 1 571 . 1 1 68 68 LEU HA H 1 4.82 0.01 . 1 . . . . . . . . 6447 1 572 . 1 1 68 68 LEU CB C 13 46.0 0.20 . 1 . . . . . . . . 6447 1 573 . 1 1 68 68 LEU HB2 H 1 1.47 0.01 . 2 . . . . . . . . 6447 1 574 . 1 1 68 68 LEU HD11 H 1 0.10 0.01 . 2 . . . . . . . . 6447 1 575 . 1 1 68 68 LEU HD12 H 1 0.10 0.01 . 2 . . . . . . . . 6447 1 576 . 1 1 68 68 LEU HD13 H 1 0.10 0.01 . 2 . . . . . . . . 6447 1 577 . 1 1 68 68 LEU HD21 H 1 -0.34 0.01 . 2 . . . . . . . . 6447 1 578 . 1 1 68 68 LEU HD22 H 1 -0.34 0.01 . 2 . . . . . . . . 6447 1 579 . 1 1 68 68 LEU HD23 H 1 -0.34 0.01 . 2 . . . . . . . . 6447 1 580 . 1 1 69 69 ARG N N 15 115.1 0.25 . 1 . . . . . . . . 6447 1 581 . 1 1 69 69 ARG H H 1 8.31 0.01 . 1 . . . . . . . . 6447 1 582 . 1 1 69 69 ARG CA C 13 53.9 0.20 . 1 . . . . . . . . 6447 1 583 . 1 1 69 69 ARG HA H 1 5.27 0.01 . 1 . . . . . . . . 6447 1 584 . 1 1 69 69 ARG CB C 13 36.4 0.20 . 1 . . . . . . . . 6447 1 585 . 1 1 69 69 ARG HB2 H 1 1.66 0.01 . 2 . . . . . . . . 6447 1 586 . 1 1 69 69 ARG HB3 H 1 1.37 0.01 . 2 . . . . . . . . 6447 1 587 . 1 1 70 70 ALA N N 15 127.1 0.25 . 1 . . . . . . . . 6447 1 588 . 1 1 70 70 ALA H H 1 8.63 0.01 . 1 . . . . . . . . 6447 1 589 . 1 1 70 70 ALA CA C 13 52.7 0.20 . 1 . . . . . . . . 6447 1 590 . 1 1 70 70 ALA HA H 1 4.95 0.01 . 1 . . . . . . . . 6447 1 591 . 1 1 70 70 ALA HB1 H 1 1.65 0.01 . 1 . . . . . . . . 6447 1 592 . 1 1 70 70 ALA HB2 H 1 1.65 0.01 . 1 . . . . . . . . 6447 1 593 . 1 1 70 70 ALA HB3 H 1 1.65 0.01 . 1 . . . . . . . . 6447 1 594 . 1 1 70 70 ALA CB C 13 19.4 0.20 . 1 . . . . . . . . 6447 1 595 . 1 1 71 71 ARG N N 15 124.1 0.25 . 1 . . . . . . . . 6447 1 596 . 1 1 71 71 ARG H H 1 9.61 0.01 . 1 . . . . . . . . 6447 1 597 . 1 1 71 71 ARG CA C 13 58.6 0.20 . 1 . . . . . . . . 6447 1 598 . 1 1 71 71 ARG HA H 1 4.19 0.01 . 1 . . . . . . . . 6447 1 599 . 1 1 71 71 ARG CB C 13 32.6 0.20 . 1 . . . . . . . . 6447 1 600 . 1 1 71 71 ARG HB2 H 1 1.68 0.01 . 2 . . . . . . . . 6447 1 601 . 1 1 71 71 ARG HG2 H 1 1.95 0.01 . 2 . . . . . . . . 6447 1 602 . 1 1 71 71 ARG HG3 H 1 1.60 0.01 . 2 . . . . . . . . 6447 1 603 . 1 1 71 71 ARG HD2 H 1 3.23 0.01 . 2 . . . . . . . . 6447 1 604 . 1 1 72 72 LYS N N 15 113.0 0.25 . 1 . . . . . . . . 6447 1 605 . 1 1 72 72 LYS H H 1 7.70 0.01 . 1 . . . . . . . . 6447 1 606 . 1 1 72 72 LYS CA C 13 54.8 0.20 . 1 . . . . . . . . 6447 1 607 . 1 1 72 72 LYS HA H 1 4.49 0.01 . 1 . . . . . . . . 6447 1 608 . 1 1 72 72 LYS CB C 13 35.9 0.20 . 1 . . . . . . . . 6447 1 609 . 1 1 72 72 LYS HB2 H 1 1.36 0.01 . 2 . . . . . . . . 6447 1 610 . 1 1 72 72 LYS HB3 H 1 1.15 0.01 . 2 . . . . . . . . 6447 1 611 . 1 1 72 72 LYS HG2 H 1 1.01 0.01 . 2 . . . . . . . . 6447 1 612 . 1 1 73 73 GLU N N 15 118.0 0.25 . 1 . . . . . . . . 6447 1 613 . 1 1 73 73 GLU H H 1 7.62 0.01 . 1 . . . . . . . . 6447 1 614 . 1 1 73 73 GLU CA C 13 58.6 0.20 . 1 . . . . . . . . 6447 1 615 . 1 1 73 73 GLU HA H 1 4.34 0.01 . 1 . . . . . . . . 6447 1 616 . 1 1 73 73 GLU CB C 13 29.4 0.20 . 1 . . . . . . . . 6447 1 617 . 1 1 73 73 GLU HB2 H 1 1.90 0.01 . 2 . . . . . . . . 6447 1 618 . 1 1 73 73 GLU HG2 H 1 2.22 0.01 . 2 . . . . . . . . 6447 1 619 . 1 1 74 74 CYS N N 15 115.8 0.25 . 1 . . . . . . . . 6447 1 620 . 1 1 74 74 CYS H H 1 8.28 0.01 . 1 . . . . . . . . 6447 1 621 . 1 1 74 74 CYS CA C 13 57.3 0.20 . 1 . . . . . . . . 6447 1 622 . 1 1 74 74 CYS HA H 1 4.66 0.01 . 1 . . . . . . . . 6447 1 623 . 1 1 74 74 CYS CB C 13 31.2 0.20 . 1 . . . . . . . . 6447 1 624 . 1 1 74 74 CYS HB2 H 1 3.06 0.01 . 2 . . . . . . . . 6447 1 625 . 1 1 75 75 TRP N N 15 118.1 0.25 . 1 . . . . . . . . 6447 1 626 . 1 1 75 75 TRP H H 1 8.17 0.01 . 1 . . . . . . . . 6447 1 627 . 1 1 75 75 TRP CA C 13 57.5 0.20 . 1 . . . . . . . . 6447 1 628 . 1 1 75 75 TRP HA H 1 4.96 0.01 . 1 . . . . . . . . 6447 1 629 . 1 1 75 75 TRP CB C 13 31.6 0.20 . 1 . . . . . . . . 6447 1 630 . 1 1 75 75 TRP HB2 H 1 3.06 0.01 . 2 . . . . . . . . 6447 1 631 . 1 1 75 75 TRP HB3 H 1 2.79 0.01 . 2 . . . . . . . . 6447 1 632 . 1 1 75 75 TRP NE1 N 15 128.8 0.25 . 1 . . . . . . . . 6447 1 633 . 1 1 75 75 TRP HD1 H 1 6.79 0.01 . 1 . . . . . . . . 6447 1 634 . 1 1 75 75 TRP HE3 H 1 6.94 0.01 . 1 . . . . . . . . 6447 1 635 . 1 1 75 75 TRP HE1 H 1 9.93 0.01 . 1 . . . . . . . . 6447 1 636 . 1 1 75 75 TRP HZ3 H 1 6.83 0.01 . 1 . . . . . . . . 6447 1 637 . 1 1 75 75 TRP HZ2 H 1 7.63 0.01 . 1 . . . . . . . . 6447 1 638 . 1 1 75 75 TRP HH2 H 1 6.68 0.01 . 1 . . . . . . . . 6447 1 639 . 1 1 76 76 ASP N N 15 122.6 0.25 . 1 . . . . . . . . 6447 1 640 . 1 1 76 76 ASP H H 1 8.84 0.01 . 1 . . . . . . . . 6447 1 641 . 1 1 76 76 ASP CA C 13 53.7 0.20 . 1 . . . . . . . . 6447 1 642 . 1 1 76 76 ASP HA H 1 4.59 0.01 . 1 . . . . . . . . 6447 1 643 . 1 1 76 76 ASP CB C 13 42.5 0.20 . 1 . . . . . . . . 6447 1 644 . 1 1 76 76 ASP HB2 H 1 1.90 0.01 . 2 . . . . . . . . 6447 1 645 . 1 1 77 77 ARG N N 15 117.2 0.25 . 1 . . . . . . . . 6447 1 646 . 1 1 77 77 ARG H H 1 8.79 0.01 . 1 . . . . . . . . 6447 1 647 . 1 1 77 77 ARG CA C 13 58.7 0.20 . 1 . . . . . . . . 6447 1 648 . 1 1 77 77 ARG HA H 1 4.13 0.01 . 1 . . . . . . . . 6447 1 649 . 1 1 77 77 ARG CB C 13 30.3 0.20 . 1 . . . . . . . . 6447 1 650 . 1 1 77 77 ARG HB2 H 1 1.89 0.01 . 2 . . . . . . . . 6447 1 651 . 1 1 77 77 ARG HG2 H 1 2.22 0.01 . 2 . . . . . . . . 6447 1 652 . 1 1 77 77 ARG HG3 H 1 2.06 0.01 . 2 . . . . . . . . 6447 1 653 . 1 1 78 78 ASP N N 15 117.4 0.25 . 1 . . . . . . . . 6447 1 654 . 1 1 78 78 ASP H H 1 8.34 0.01 . 1 . . . . . . . . 6447 1 655 . 1 1 78 78 ASP CA C 13 55.0 0.20 . 1 . . . . . . . . 6447 1 656 . 1 1 78 78 ASP HA H 1 4.82 0.01 . 1 . . . . . . . . 6447 1 657 . 1 1 78 78 ASP CB C 13 42.5 0.20 . 1 . . . . . . . . 6447 1 658 . 1 1 78 78 ASP HB2 H 1 2.81 0.01 . 2 . . . . . . . . 6447 1 659 . 1 1 78 78 ASP HB3 H 1 2.64 0.01 . 2 . . . . . . . . 6447 1 660 . 1 1 79 79 GLY N N 15 108.3 0.25 . 1 . . . . . . . . 6447 1 661 . 1 1 79 79 GLY H H 1 8.39 0.01 . 1 . . . . . . . . 6447 1 662 . 1 1 79 79 GLY CA C 13 46.5 0.20 . 1 . . . . . . . . 6447 1 663 . 1 1 79 79 GLY HA2 H 1 4.11 0.01 . 2 . . . . . . . . 6447 1 664 . 1 1 79 79 GLY HA3 H 1 3.62 0.01 . 2 . . . . . . . . 6447 1 665 . 1 1 80 80 LYS N N 15 122.2 0.25 . 1 . . . . . . . . 6447 1 666 . 1 1 80 80 LYS H H 1 8.44 0.01 . 1 . . . . . . . . 6447 1 667 . 1 1 80 80 LYS CA C 13 56.1 0.20 . 1 . . . . . . . . 6447 1 668 . 1 1 80 80 LYS HA H 1 4.29 0.01 . 1 . . . . . . . . 6447 1 669 . 1 1 80 80 LYS CB C 13 32.8 0.20 . 1 . . . . . . . . 6447 1 670 . 1 1 80 80 LYS HB2 H 1 1.70 0.01 . 2 . . . . . . . . 6447 1 671 . 1 1 80 80 LYS HB3 H 1 1.56 0.01 . 2 . . . . . . . . 6447 1 672 . 1 1 80 80 LYS HG2 H 1 1.22 0.01 . 2 . . . . . . . . 6447 1 673 . 1 1 81 81 GLU N N 15 124.1 0.25 . 1 . . . . . . . . 6447 1 674 . 1 1 81 81 GLU H H 1 8.39 0.01 . 1 . . . . . . . . 6447 1 675 . 1 1 81 81 GLU CA C 13 57.6 0.20 . 1 . . . . . . . . 6447 1 676 . 1 1 81 81 GLU HA H 1 3.60 0.01 . 1 . . . . . . . . 6447 1 677 . 1 1 81 81 GLU CB C 13 30.4 0.20 . 1 . . . . . . . . 6447 1 678 . 1 1 81 81 GLU HB2 H 1 1.51 0.01 . 2 . . . . . . . . 6447 1 679 . 1 1 81 81 GLU HG2 H 1 1.29 0.01 . 2 . . . . . . . . 6447 1 680 . 1 1 82 82 ARG N N 15 122.7 0.25 . 1 . . . . . . . . 6447 1 681 . 1 1 82 82 ARG H H 1 8.55 0.01 . 1 . . . . . . . . 6447 1 682 . 1 1 82 82 ARG CA C 13 52.9 0.20 . 1 . . . . . . . . 6447 1 683 . 1 1 82 82 ARG HA H 1 4.59 0.01 . 1 . . . . . . . . 6447 1 684 . 1 1 82 82 ARG CB C 13 33.8 0.20 . 1 . . . . . . . . 6447 1 685 . 1 1 82 82 ARG HB2 H 1 1.66 0.01 . 2 . . . . . . . . 6447 1 686 . 1 1 83 83 VAL N N 15 114.8 0.25 . 1 . . . . . . . . 6447 1 687 . 1 1 83 83 VAL H H 1 8.25 0.01 . 1 . . . . . . . . 6447 1 688 . 1 1 83 83 VAL CA C 13 60.3 0.20 . 1 . . . . . . . . 6447 1 689 . 1 1 83 83 VAL HA H 1 4.42 0.01 . 1 . . . . . . . . 6447 1 690 . 1 1 83 83 VAL CB C 13 34.6 0.20 . 1 . . . . . . . . 6447 1 691 . 1 1 83 83 VAL HB H 1 2.22 0.01 . 1 . . . . . . . . 6447 1 692 . 1 1 83 83 VAL HG11 H 1 0.84 0.01 . 2 . . . . . . . . 6447 1 693 . 1 1 83 83 VAL HG12 H 1 0.84 0.01 . 2 . . . . . . . . 6447 1 694 . 1 1 83 83 VAL HG13 H 1 0.84 0.01 . 2 . . . . . . . . 6447 1 695 . 1 1 84 84 THR N N 15 115.2 0.25 . 1 . . . . . . . . 6447 1 696 . 1 1 84 84 THR H H 1 7.93 0.01 . 1 . . . . . . . . 6447 1 697 . 1 1 84 84 THR CA C 13 67.1 0.20 . 1 . . . . . . . . 6447 1 698 . 1 1 84 84 THR HA H 1 3.08 0.01 . 1 . . . . . . . . 6447 1 699 . 1 1 84 84 THR CB C 13 69.3 0.20 . 1 . . . . . . . . 6447 1 700 . 1 1 84 84 THR HB H 1 3.83 0.01 . 1 . . . . . . . . 6447 1 701 . 1 1 84 84 THR HG21 H 1 1.02 0.01 . 1 . . . . . . . . 6447 1 702 . 1 1 84 84 THR HG22 H 1 1.02 0.01 . 1 . . . . . . . . 6447 1 703 . 1 1 84 84 THR HG23 H 1 1.02 0.01 . 1 . . . . . . . . 6447 1 704 . 1 1 85 85 GLY N N 15 114.5 0.25 . 1 . . . . . . . . 6447 1 705 . 1 1 85 85 GLY H H 1 9.05 0.01 . 1 . . . . . . . . 6447 1 706 . 1 1 85 85 GLY CA C 13 46.1 0.20 . 1 . . . . . . . . 6447 1 707 . 1 1 85 85 GLY HA3 H 1 4.25 0.01 . 2 . . . . . . . . 6447 1 708 . 1 1 86 86 GLU N N 15 123.7 0.25 . 1 . . . . . . . . 6447 1 709 . 1 1 86 86 GLU H H 1 8.57 0.01 . 1 . . . . . . . . 6447 1 710 . 1 1 86 86 GLU CA C 13 58.5 0.20 . 1 . . . . . . . . 6447 1 711 . 1 1 86 86 GLU HA H 1 4.13 0.01 . 1 . . . . . . . . 6447 1 712 . 1 1 86 86 GLU CB C 13 31.5 0.20 . 1 . . . . . . . . 6447 1 713 . 1 1 86 86 GLU HB2 H 1 2.23 0.01 . 2 . . . . . . . . 6447 1 714 . 1 1 86 86 GLU HB3 H 1 2.11 0.01 . 2 . . . . . . . . 6447 1 715 . 1 1 86 86 GLU HG2 H 1 2.48 0.01 . 2 . . . . . . . . 6447 1 716 . 1 1 86 86 GLU HG3 H 1 2.36 0.01 . 2 . . . . . . . . 6447 1 717 . 1 1 87 87 GLU N N 15 121.0 0.25 . 1 . . . . . . . . 6447 1 718 . 1 1 87 87 GLU H H 1 8.29 0.01 . 1 . . . . . . . . 6447 1 719 . 1 1 87 87 GLU CA C 13 55.1 0.20 . 1 . . . . . . . . 6447 1 720 . 1 1 87 87 GLU HA H 1 5.90 0.01 . 1 . . . . . . . . 6447 1 721 . 1 1 87 87 GLU CB C 13 34.0 0.20 . 1 . . . . . . . . 6447 1 722 . 1 1 87 87 GLU HB2 H 1 1.79 0.01 . 2 . . . . . . . . 6447 1 723 . 1 1 88 88 TRP N N 15 121.4 0.25 . 1 . . . . . . . . 6447 1 724 . 1 1 88 88 TRP H H 1 8.63 0.01 . 1 . . . . . . . . 6447 1 725 . 1 1 88 88 TRP CA C 13 55.5 0.20 . 1 . . . . . . . . 6447 1 726 . 1 1 88 88 TRP HA H 1 4.85 0.01 . 1 . . . . . . . . 6447 1 727 . 1 1 88 88 TRP CB C 13 32.3 0.20 . 1 . . . . . . . . 6447 1 728 . 1 1 88 88 TRP HB2 H 1 3.38 0.01 . 2 . . . . . . . . 6447 1 729 . 1 1 88 88 TRP HB3 H 1 3.20 0.01 . 2 . . . . . . . . 6447 1 730 . 1 1 88 88 TRP NE1 N 15 128.2 0.25 . 1 . . . . . . . . 6447 1 731 . 1 1 88 88 TRP HD1 H 1 7.04 0.01 . 1 . . . . . . . . 6447 1 732 . 1 1 88 88 TRP HE3 H 1 7.42 0.01 . 1 . . . . . . . . 6447 1 733 . 1 1 88 88 TRP HE1 H 1 10.09 0.01 . 1 . . . . . . . . 6447 1 734 . 1 1 88 88 TRP HZ3 H 1 7.06 0.01 . 1 . . . . . . . . 6447 1 735 . 1 1 88 88 TRP HZ2 H 1 7.35 0.01 . 1 . . . . . . . . 6447 1 736 . 1 1 88 88 TRP HH2 H 1 7.10 0.01 . 1 . . . . . . . . 6447 1 737 . 1 1 89 89 LEU N N 15 115.4 0.25 . 1 . . . . . . . . 6447 1 738 . 1 1 89 89 LEU H H 1 8.06 0.01 . 1 . . . . . . . . 6447 1 739 . 1 1 89 89 LEU CA C 13 53.7 0.20 . 1 . . . . . . . . 6447 1 740 . 1 1 89 89 LEU HA H 1 5.27 0.01 . 1 . . . . . . . . 6447 1 741 . 1 1 89 89 LEU CB C 13 45.6 0.20 . 1 . . . . . . . . 6447 1 742 . 1 1 89 89 LEU HB2 H 1 1.61 0.01 . 2 . . . . . . . . 6447 1 743 . 1 1 89 89 LEU HB3 H 1 1.51 0.01 . 2 . . . . . . . . 6447 1 744 . 1 1 89 89 LEU HG H 1 0.97 0.01 . 1 . . . . . . . . 6447 1 745 . 1 1 89 89 LEU HD11 H 1 0.69 0.01 . 2 . . . . . . . . 6447 1 746 . 1 1 89 89 LEU HD12 H 1 0.69 0.01 . 2 . . . . . . . . 6447 1 747 . 1 1 89 89 LEU HD13 H 1 0.69 0.01 . 2 . . . . . . . . 6447 1 748 . 1 1 89 89 LEU HD21 H 1 0.56 0.01 . 2 . . . . . . . . 6447 1 749 . 1 1 89 89 LEU HD22 H 1 0.56 0.01 . 2 . . . . . . . . 6447 1 750 . 1 1 89 89 LEU HD23 H 1 0.56 0.01 . 2 . . . . . . . . 6447 1 751 . 1 1 90 90 VAL N N 15 122.2 0.25 . 1 . . . . . . . . 6447 1 752 . 1 1 90 90 VAL H H 1 9.12 0.01 . 1 . . . . . . . . 6447 1 753 . 1 1 90 90 VAL CA C 13 62.8 0.20 . 1 . . . . . . . . 6447 1 754 . 1 1 90 90 VAL HA H 1 4.25 0.01 . 1 . . . . . . . . 6447 1 755 . 1 1 90 90 VAL CB C 13 34.6 0.20 . 1 . . . . . . . . 6447 1 756 . 1 1 90 90 VAL HB H 1 1.54 0.01 . 1 . . . . . . . . 6447 1 757 . 1 1 90 90 VAL HG11 H 1 0.56 0.01 . 2 . . . . . . . . 6447 1 758 . 1 1 90 90 VAL HG12 H 1 0.56 0.01 . 2 . . . . . . . . 6447 1 759 . 1 1 90 90 VAL HG13 H 1 0.56 0.01 . 2 . . . . . . . . 6447 1 760 . 1 1 91 91 THR N N 15 113.0 0.25 . 1 . . . . . . . . 6447 1 761 . 1 1 91 91 THR H H 1 8.63 0.01 . 1 . . . . . . . . 6447 1 762 . 1 1 91 91 THR CA C 13 61.2 0.20 . 1 . . . . . . . . 6447 1 763 . 1 1 91 91 THR HA H 1 4.56 0.01 . 1 . . . . . . . . 6447 1 764 . 1 1 91 91 THR CB C 13 70.1 0.20 . 1 . . . . . . . . 6447 1 765 . 1 1 91 91 THR HG21 H 1 0.68 0.01 . 1 . . . . . . . . 6447 1 766 . 1 1 91 91 THR HG22 H 1 0.68 0.01 . 1 . . . . . . . . 6447 1 767 . 1 1 91 91 THR HG23 H 1 0.68 0.01 . 1 . . . . . . . . 6447 1 768 . 1 1 92 92 THR N N 15 118.1 0.25 . 1 . . . . . . . . 6447 1 769 . 1 1 92 92 THR H H 1 7.01 0.01 . 1 . . . . . . . . 6447 1 770 . 1 1 92 92 THR CA C 13 63.1 0.20 . 1 . . . . . . . . 6447 1 771 . 1 1 92 92 THR HA H 1 4.00 0.01 . 1 . . . . . . . . 6447 1 772 . 1 1 92 92 THR CB C 13 70.3 0.20 . 1 . . . . . . . . 6447 1 773 . 1 1 92 92 THR HB H 1 3.85 0.01 . 1 . . . . . . . . 6447 1 774 . 1 1 92 92 THR HG21 H 1 0.69 0.01 . 1 . . . . . . . . 6447 1 775 . 1 1 92 92 THR HG22 H 1 0.69 0.01 . 1 . . . . . . . . 6447 1 776 . 1 1 92 92 THR HG23 H 1 0.69 0.01 . 1 . . . . . . . . 6447 1 777 . 1 1 93 93 VAL N N 15 125.3 0.25 . 1 . . . . . . . . 6447 1 778 . 1 1 93 93 VAL H H 1 8.08 0.01 . 1 . . . . . . . . 6447 1 779 . 1 1 93 93 VAL CA C 13 64.1 0.20 . 1 . . . . . . . . 6447 1 780 . 1 1 93 93 VAL HA H 1 3.57 0.01 . 1 . . . . . . . . 6447 1 781 . 1 1 93 93 VAL CB C 13 32.9 0.20 . 1 . . . . . . . . 6447 1 782 . 1 1 93 93 VAL HB H 1 1.86 0.01 . 1 . . . . . . . . 6447 1 783 . 1 1 93 93 VAL HG11 H 1 0.89 0.01 . 2 . . . . . . . . 6447 1 784 . 1 1 93 93 VAL HG12 H 1 0.89 0.01 . 2 . . . . . . . . 6447 1 785 . 1 1 93 93 VAL HG13 H 1 0.89 0.01 . 2 . . . . . . . . 6447 1 786 . 1 1 93 93 VAL HG21 H 1 1.18 0.01 . 2 . . . . . . . . 6447 1 787 . 1 1 93 93 VAL HG22 H 1 1.18 0.01 . 2 . . . . . . . . 6447 1 788 . 1 1 93 93 VAL HG23 H 1 1.18 0.01 . 2 . . . . . . . . 6447 1 789 . 1 1 94 94 GLY N N 15 113.1 0.25 . 1 . . . . . . . . 6447 1 790 . 1 1 94 94 GLY H H 1 8.76 0.01 . 1 . . . . . . . . 6447 1 791 . 1 1 94 94 GLY CA C 13 44.2 0.20 . 1 . . . . . . . . 6447 1 792 . 1 1 94 94 GLY HA3 H 1 4.50 0.01 . 2 . . . . . . . . 6447 1 793 . 1 1 95 95 ALA N N 15 122.9 0.25 . 1 . . . . . . . . 6447 1 794 . 1 1 95 95 ALA H H 1 8.47 0.01 . 1 . . . . . . . . 6447 1 795 . 1 1 95 95 ALA CA C 13 53.1 0.20 . 1 . . . . . . . . 6447 1 796 . 1 1 95 95 ALA HA H 1 4.35 0.01 . 1 . . . . . . . . 6447 1 797 . 1 1 95 95 ALA HB1 H 1 1.03 0.01 . 1 . . . . . . . . 6447 1 798 . 1 1 95 95 ALA HB2 H 1 1.03 0.01 . 1 . . . . . . . . 6447 1 799 . 1 1 95 95 ALA HB3 H 1 1.03 0.01 . 1 . . . . . . . . 6447 1 800 . 1 1 95 95 ALA CB C 13 19.2 0.20 . 1 . . . . . . . . 6447 1 801 . 1 1 96 96 TYR N N 15 126.7 0.25 . 1 . . . . . . . . 6447 1 802 . 1 1 96 96 TYR H H 1 9.27 0.01 . 1 . . . . . . . . 6447 1 803 . 1 1 96 96 TYR CA C 13 59.4 0.20 . 1 . . . . . . . . 6447 1 804 . 1 1 96 96 TYR HA H 1 4.23 0.01 . 1 . . . . . . . . 6447 1 805 . 1 1 96 96 TYR CB C 13 40.9 0.20 . 1 . . . . . . . . 6447 1 806 . 1 1 96 96 TYR HB2 H 1 2.82 0.01 . 2 . . . . . . . . 6447 1 807 . 1 1 96 96 TYR HE1 H 1 6.55 0.01 . 3 . . . . . . . . 6447 1 808 . 1 1 96 96 TYR HD1 H 1 6.76 0.01 . 3 . . . . . . . . 6447 1 809 . 1 1 97 97 LEU N N 15 131.8 0.25 . 1 . . . . . . . . 6447 1 810 . 1 1 97 97 LEU HA H 1 4.57 0.01 . 1 . . . . . . . . 6447 1 811 . 1 1 97 97 LEU HB2 H 1 1.46 0.01 . 2 . . . . . . . . 6447 1 812 . 1 1 97 97 LEU HB3 H 1 1.01 0.01 . 2 . . . . . . . . 6447 1 813 . 1 1 97 97 LEU HD11 H 1 0.50 0.01 . 2 . . . . . . . . 6447 1 814 . 1 1 97 97 LEU HD12 H 1 0.50 0.01 . 2 . . . . . . . . 6447 1 815 . 1 1 97 97 LEU HD13 H 1 0.50 0.01 . 2 . . . . . . . . 6447 1 816 . 1 1 98 98 PRO CA C 13 63.5 0.20 . 1 . . . . . . . . 6447 1 817 . 1 1 98 98 PRO HA H 1 4.33 0.01 . 1 . . . . . . . . 6447 1 818 . 1 1 98 98 PRO CB C 13 32.5 0.20 . 1 . . . . . . . . 6447 1 819 . 1 1 98 98 PRO HB2 H 1 2.38 0.01 . 2 . . . . . . . . 6447 1 820 . 1 1 98 98 PRO HB3 H 1 2.34 0.01 . 2 . . . . . . . . 6447 1 821 . 1 1 98 98 PRO HG2 H 1 2.19 0.01 . 2 . . . . . . . . 6447 1 822 . 1 1 98 98 PRO HG3 H 1 2.04 0.01 . 2 . . . . . . . . 6447 1 823 . 1 1 99 99 ALA N N 15 120.4 0.25 . 1 . . . . . . . . 6447 1 824 . 1 1 99 99 ALA H H 1 7.78 0.01 . 1 . . . . . . . . 6447 1 825 . 1 1 99 99 ALA CA C 13 51.5 0.20 . 1 . . . . . . . . 6447 1 826 . 1 1 99 99 ALA HA H 1 4.11 0.01 . 1 . . . . . . . . 6447 1 827 . 1 1 99 99 ALA HB1 H 1 1.29 0.01 . 1 . . . . . . . . 6447 1 828 . 1 1 99 99 ALA HB2 H 1 1.29 0.01 . 1 . . . . . . . . 6447 1 829 . 1 1 99 99 ALA HB3 H 1 1.29 0.01 . 1 . . . . . . . . 6447 1 830 . 1 1 99 99 ALA CB C 13 21.0 0.20 . 1 . . . . . . . . 6447 1 831 . 1 1 100 100 VAL N N 15 116.3 0.25 . 1 . . . . . . . . 6447 1 832 . 1 1 100 100 VAL H H 1 8.22 0.01 . 1 . . . . . . . . 6447 1 833 . 1 1 100 100 VAL CA C 13 65.9 0.20 . 1 . . . . . . . . 6447 1 834 . 1 1 100 100 VAL HA H 1 3.28 0.01 . 1 . . . . . . . . 6447 1 835 . 1 1 100 100 VAL CB C 13 37.9 0.20 . 1 . . . . . . . . 6447 1 836 . 1 1 100 100 VAL HB H 1 1.50 0.01 . 1 . . . . . . . . 6447 1 837 . 1 1 100 100 VAL HG11 H 1 0.66 0.01 . 2 . . . . . . . . 6447 1 838 . 1 1 100 100 VAL HG12 H 1 0.66 0.01 . 2 . . . . . . . . 6447 1 839 . 1 1 100 100 VAL HG13 H 1 0.66 0.01 . 2 . . . . . . . . 6447 1 840 . 1 1 101 101 PHE N N 15 115.2 0.25 . 1 . . . . . . . . 6447 1 841 . 1 1 101 101 PHE H H 1 7.89 0.01 . 1 . . . . . . . . 6447 1 842 . 1 1 101 101 PHE CA C 13 57.1 0.20 . 1 . . . . . . . . 6447 1 843 . 1 1 101 101 PHE HA H 1 4.95 0.01 . 1 . . . . . . . . 6447 1 844 . 1 1 101 101 PHE CB C 13 38.6 0.20 . 1 . . . . . . . . 6447 1 845 . 1 1 101 101 PHE HB2 H 1 3.37 0.01 . 2 . . . . . . . . 6447 1 846 . 1 1 101 101 PHE HB3 H 1 3.17 0.01 . 2 . . . . . . . . 6447 1 847 . 1 1 101 101 PHE HZ H 1 7.45 0.01 . 1 . . . . . . . . 6447 1 848 . 1 1 101 101 PHE HD1 H 1 7.17 0.01 . 3 . . . . . . . . 6447 1 849 . 1 1 101 101 PHE HE1 H 1 7.39 0.01 . 3 . . . . . . . . 6447 1 850 . 1 1 102 102 GLU N N 15 118.8 0.25 . 1 . . . . . . . . 6447 1 851 . 1 1 102 102 GLU H H 1 7.57 0.01 . 1 . . . . . . . . 6447 1 852 . 1 1 102 102 GLU CA C 13 56.4 0.20 . 1 . . . . . . . . 6447 1 853 . 1 1 102 102 GLU HA H 1 4.56 0.01 . 1 . . . . . . . . 6447 1 854 . 1 1 102 102 GLU CB C 13 31.8 0.20 . 1 . . . . . . . . 6447 1 855 . 1 1 102 102 GLU HB2 H 1 2.35 0.01 . 2 . . . . . . . . 6447 1 856 . 1 1 102 102 GLU HG2 H 1 2.44 0.01 . 2 . . . . . . . . 6447 1 857 . 1 1 103 103 GLU N N 15 123.6 0.25 . 1 . . . . . . . . 6447 1 858 . 1 1 103 103 GLU H H 1 9.20 0.01 . 1 . . . . . . . . 6447 1 859 . 1 1 103 103 GLU CA C 13 55.3 0.20 . 1 . . . . . . . . 6447 1 860 . 1 1 103 103 GLU HA H 1 4.45 0.01 . 1 . . . . . . . . 6447 1 861 . 1 1 103 103 GLU CB C 13 32.8 0.20 . 1 . . . . . . . . 6447 1 862 . 1 1 103 103 GLU HB2 H 1 1.66 0.01 . 2 . . . . . . . . 6447 1 863 . 1 1 103 103 GLU HG2 H 1 1.98 0.01 . 2 . . . . . . . . 6447 1 864 . 1 1 104 104 VAL N N 15 124.9 0.25 . 1 . . . . . . . . 6447 1 865 . 1 1 104 104 VAL H H 1 8.61 0.01 . 1 . . . . . . . . 6447 1 866 . 1 1 104 104 VAL CA C 13 64.3 0.20 . 1 . . . . . . . . 6447 1 867 . 1 1 104 104 VAL HA H 1 3.75 0.01 . 1 . . . . . . . . 6447 1 868 . 1 1 104 104 VAL CB C 13 32.9 0.20 . 1 . . . . . . . . 6447 1 869 . 1 1 104 104 VAL HB H 1 1.94 0.01 . 1 . . . . . . . . 6447 1 870 . 1 1 104 104 VAL HG11 H 1 0.91 0.01 . 2 . . . . . . . . 6447 1 871 . 1 1 104 104 VAL HG12 H 1 0.91 0.01 . 2 . . . . . . . . 6447 1 872 . 1 1 104 104 VAL HG13 H 1 0.91 0.01 . 2 . . . . . . . . 6447 1 873 . 1 1 104 104 VAL HG21 H 1 0.78 0.01 . 2 . . . . . . . . 6447 1 874 . 1 1 104 104 VAL HG22 H 1 0.78 0.01 . 2 . . . . . . . . 6447 1 875 . 1 1 104 104 VAL HG23 H 1 0.78 0.01 . 2 . . . . . . . . 6447 1 876 . 1 1 105 105 LEU N N 15 128.1 0.25 . 1 . . . . . . . . 6447 1 877 . 1 1 105 105 LEU H H 1 8.76 0.01 . 1 . . . . . . . . 6447 1 878 . 1 1 105 105 LEU CA C 13 55.8 0.20 . 1 . . . . . . . . 6447 1 879 . 1 1 105 105 LEU HA H 1 4.43 0.01 . 1 . . . . . . . . 6447 1 880 . 1 1 105 105 LEU CB C 13 41.9 0.20 . 1 . . . . . . . . 6447 1 881 . 1 1 105 105 LEU HB2 H 1 1.40 0.01 . 2 . . . . . . . . 6447 1 882 . 1 1 105 105 LEU HB3 H 1 1.28 0.01 . 2 . . . . . . . . 6447 1 883 . 1 1 105 105 LEU HD11 H 1 0.52 0.01 . 2 . . . . . . . . 6447 1 884 . 1 1 105 105 LEU HD12 H 1 0.52 0.01 . 2 . . . . . . . . 6447 1 885 . 1 1 105 105 LEU HD13 H 1 0.52 0.01 . 2 . . . . . . . . 6447 1 886 . 1 1 106 106 ASP N N 15 113.9 0.25 . 1 . . . . . . . . 6447 1 887 . 1 1 106 106 ASP H H 1 7.61 0.01 . 1 . . . . . . . . 6447 1 888 . 1 1 106 106 ASP CA C 13 54.1 0.20 . 1 . . . . . . . . 6447 1 889 . 1 1 106 106 ASP HA H 1 4.51 0.01 . 1 . . . . . . . . 6447 1 890 . 1 1 106 106 ASP CB C 13 43.6 0.20 . 1 . . . . . . . . 6447 1 891 . 1 1 106 106 ASP HB2 H 1 2.47 0.01 . 2 . . . . . . . . 6447 1 892 . 1 1 106 106 ASP HB3 H 1 2.43 0.01 . 2 . . . . . . . . 6447 1 893 . 1 1 107 107 LEU N N 15 121.5 0.25 . 1 . . . . . . . . 6447 1 894 . 1 1 107 107 LEU H H 1 8.07 0.01 . 1 . . . . . . . . 6447 1 895 . 1 1 107 107 LEU CA C 13 55.1 0.20 . 1 . . . . . . . . 6447 1 896 . 1 1 107 107 LEU HA H 1 4.91 0.01 . 1 . . . . . . . . 6447 1 897 . 1 1 107 107 LEU CB C 13 44.6 0.20 . 1 . . . . . . . . 6447 1 898 . 1 1 107 107 LEU HB2 H 1 1.53 0.01 . 2 . . . . . . . . 6447 1 899 . 1 1 107 107 LEU HB3 H 1 1.31 0.01 . 2 . . . . . . . . 6447 1 900 . 1 1 107 107 LEU HD11 H 1 0.73 0.01 . 2 . . . . . . . . 6447 1 901 . 1 1 107 107 LEU HD12 H 1 0.73 0.01 . 2 . . . . . . . . 6447 1 902 . 1 1 107 107 LEU HD13 H 1 0.73 0.01 . 2 . . . . . . . . 6447 1 903 . 1 1 107 107 LEU HD21 H 1 0.67 0.01 . 2 . . . . . . . . 6447 1 904 . 1 1 107 107 LEU HD22 H 1 0.67 0.01 . 2 . . . . . . . . 6447 1 905 . 1 1 107 107 LEU HD23 H 1 0.67 0.01 . 2 . . . . . . . . 6447 1 906 . 1 1 108 108 VAL N N 15 121.1 0.25 . 1 . . . . . . . . 6447 1 907 . 1 1 108 108 VAL H H 1 9.13 0.01 . 1 . . . . . . . . 6447 1 908 . 1 1 108 108 VAL CA C 13 60.7 0.20 . 1 . . . . . . . . 6447 1 909 . 1 1 108 108 VAL HA H 1 4.39 0.01 . 1 . . . . . . . . 6447 1 910 . 1 1 108 108 VAL CB C 13 35.5 0.20 . 1 . . . . . . . . 6447 1 911 . 1 1 108 108 VAL HB H 1 2.04 0.01 . 1 . . . . . . . . 6447 1 912 . 1 1 108 108 VAL HG11 H 1 0.77 0.01 . 2 . . . . . . . . 6447 1 913 . 1 1 108 108 VAL HG12 H 1 0.77 0.01 . 2 . . . . . . . . 6447 1 914 . 1 1 108 108 VAL HG13 H 1 0.77 0.01 . 2 . . . . . . . . 6447 1 915 . 1 1 108 108 VAL HG21 H 1 0.68 0.01 . 2 . . . . . . . . 6447 1 916 . 1 1 108 108 VAL HG22 H 1 0.68 0.01 . 2 . . . . . . . . 6447 1 917 . 1 1 108 108 VAL HG23 H 1 0.68 0.01 . 2 . . . . . . . . 6447 1 918 . 1 1 109 109 ASP N N 15 121.5 0.25 . 1 . . . . . . . . 6447 1 919 . 1 1 109 109 ASP H H 1 8.24 0.01 . 1 . . . . . . . . 6447 1 920 . 1 1 109 109 ASP CA C 13 55.4 0.20 . 1 . . . . . . . . 6447 1 921 . 1 1 109 109 ASP HA H 1 4.71 0.01 . 1 . . . . . . . . 6447 1 922 . 1 1 109 109 ASP CB C 13 42.4 0.20 . 1 . . . . . . . . 6447 1 923 . 1 1 109 109 ASP HB2 H 1 2.61 0.01 . 2 . . . . . . . . 6447 1 924 . 1 1 109 109 ASP HB3 H 1 2.44 0.01 . 2 . . . . . . . . 6447 1 925 . 1 1 110 110 ALA N N 15 123.7 0.25 . 1 . . . . . . . . 6447 1 926 . 1 1 110 110 ALA H H 1 8.09 0.01 . 1 . . . . . . . . 6447 1 927 . 1 1 110 110 ALA CA C 13 53.0 0.20 . 1 . . . . . . . . 6447 1 928 . 1 1 110 110 ALA HA H 1 4.14 0.01 . 1 . . . . . . . . 6447 1 929 . 1 1 110 110 ALA HB1 H 1 1.08 0.01 . 1 . . . . . . . . 6447 1 930 . 1 1 110 110 ALA HB2 H 1 1.08 0.01 . 1 . . . . . . . . 6447 1 931 . 1 1 110 110 ALA HB3 H 1 1.08 0.01 . 1 . . . . . . . . 6447 1 932 . 1 1 110 110 ALA CB C 13 19.9 0.20 . 1 . . . . . . . . 6447 1 933 . 1 1 111 111 VAL N N 15 118.9 0.25 . 1 . . . . . . . . 6447 1 934 . 1 1 111 111 VAL CA C 13 63.1 0.20 . 1 . . . . . . . . 6447 1 935 . 1 1 111 111 VAL HA H 1 3.92 0.01 . 1 . . . . . . . . 6447 1 936 . 1 1 111 111 VAL CB C 13 33.4 0.20 . 1 . . . . . . . . 6447 1 937 . 1 1 111 111 VAL HB H 1 1.88 0.01 . 1 . . . . . . . . 6447 1 938 . 1 1 111 111 VAL HG11 H 1 0.80 0.01 . 2 . . . . . . . . 6447 1 939 . 1 1 111 111 VAL HG12 H 1 0.80 0.01 . 2 . . . . . . . . 6447 1 940 . 1 1 111 111 VAL HG13 H 1 0.80 0.01 . 2 . . . . . . . . 6447 1 941 . 1 1 112 112 ILE N N 15 124.5 0.25 . 1 . . . . . . . . 6447 1 942 . 1 1 112 112 ILE H H 1 8.10 0.01 . 1 . . . . . . . . 6447 1 943 . 1 1 112 112 ILE CA C 13 61.5 0.20 . 1 . . . . . . . . 6447 1 944 . 1 1 112 112 ILE HA H 1 4.09 0.01 . 1 . . . . . . . . 6447 1 945 . 1 1 112 112 ILE CB C 13 39.2 0.20 . 1 . . . . . . . . 6447 1 946 . 1 1 112 112 ILE HB H 1 1.78 0.01 . 1 . . . . . . . . 6447 1 947 . 1 1 112 112 ILE HG21 H 1 0.78 0.01 . 1 . . . . . . . . 6447 1 948 . 1 1 112 112 ILE HG22 H 1 0.78 0.01 . 1 . . . . . . . . 6447 1 949 . 1 1 112 112 ILE HG23 H 1 0.78 0.01 . 1 . . . . . . . . 6447 1 950 . 1 1 113 113 LEU N N 15 131.9 0.25 . 1 . . . . . . . . 6447 1 951 . 1 1 113 113 LEU H H 1 7.83 0.01 . 1 . . . . . . . . 6447 1 952 . 1 1 113 113 LEU HA H 1 4.12 0.01 . 1 . . . . . . . . 6447 1 953 . 1 1 113 113 LEU HB2 H 1 1.49 0.01 . 2 . . . . . . . . 6447 1 954 . 1 1 113 113 LEU HD11 H 1 0.82 0.01 . 2 . . . . . . . . 6447 1 955 . 1 1 113 113 LEU HD12 H 1 0.82 0.01 . 2 . . . . . . . . 6447 1 956 . 1 1 113 113 LEU HD13 H 1 0.82 0.01 . 2 . . . . . . . . 6447 1 stop_ save_