data_15828 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15828 _Entry.Title ; NMR Structure for PF0385 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-06-26 _Entry.Accession_date 2008-06-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'NESG target ID: PfG1' _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 James Prestegard . H. . 15828 2 Fang Tian . . . 15828 3 Clay Baucom . . . 15828 4 Michael Adams . 'W. W.' . 15828 5 Frank Sugar . J. . 15828 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 15828 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID pf0385 . 15828 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15828 RDCs 1 15828 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 247 15828 '15N chemical shifts' 85 15828 '1H chemical shifts' 467 15828 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 3 . . 2012-11-07 2008-06-26 update BMRB 'Change the atom 80 TRP HD1 to CD1 for the shift 127.791' 15828 2 . . 2010-06-02 2008-06-26 update BMRB 'edit assembly name' 15828 1 . . 2008-08-20 2008-06-26 original author 'original release' 15828 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K5C 'BMRB Entry Tracking System' 15828 stop_ save_ ############### # Citations # ############### save_NMR_structure_of_PF0385 _Citation.Sf_category citations _Citation.Sf_framecode NMR_structure_of_PF0385 _Citation.Entry_ID 15828 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR structure of PF0385' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 James Prestegard . H. . 15828 1 2 Fang Tian . . . 15828 1 3 Clay Baucom . . . 15828 1 4 Michael Adams . 'W. W.' . 15828 1 5 Frank Sugar . J. . 15828 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15828 _Assembly.ID 1 _Assembly.Name PF0385 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PF0385 1 $PF0385 A . yes native no no . . . 15828 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PF0385 _Entity.Sf_category entity _Entity.Sf_framecode PF0385 _Entity.Entry_ID 15828 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PF0385 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAKCPICGSPLKWEELIEEM LIIENFEEIVKDRERFLAQV EEFVFKCPVCGEEFYGKTLP RREAEKVFELLNDFKGGIDW ENKRVKLK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10472.290 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 2K5C . "Nmr Structure For Pf0385" . . . . . 100.00 95 100.00 100.00 1.09e-54 . . . . 15828 1 2 no GB AAL80509 . "hypothetical protein PF0385 [Pyrococcus furiosus DSM 3638]" . . . . . 100.00 108 100.00 100.00 5.37e-54 . . . . 15828 1 3 no GB AFN03141 . "hypothetical protein PFC_00840 [Pyrococcus furiosus COM1]" . . . . . 100.00 108 100.00 100.00 5.37e-54 . . . . 15828 1 4 no REF WP_011011499 . "hypothetical protein [Pyrococcus furiosus]" . . . . . 100.00 108 100.00 100.00 5.37e-54 . . . . 15828 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 15828 1 2 . ALA . 15828 1 3 . LYS . 15828 1 4 . CYS . 15828 1 5 . PRO . 15828 1 6 . ILE . 15828 1 7 . CYS . 15828 1 8 . GLY . 15828 1 9 . SER . 15828 1 10 . PRO . 15828 1 11 . LEU . 15828 1 12 . LYS . 15828 1 13 . TRP . 15828 1 14 . GLU . 15828 1 15 . GLU . 15828 1 16 . LEU . 15828 1 17 . ILE . 15828 1 18 . GLU . 15828 1 19 . GLU . 15828 1 20 . MET . 15828 1 21 . LEU . 15828 1 22 . ILE . 15828 1 23 . ILE . 15828 1 24 . GLU . 15828 1 25 . ASN . 15828 1 26 . PHE . 15828 1 27 . GLU . 15828 1 28 . GLU . 15828 1 29 . ILE . 15828 1 30 . VAL . 15828 1 31 . LYS . 15828 1 32 . ASP . 15828 1 33 . ARG . 15828 1 34 . GLU . 15828 1 35 . ARG . 15828 1 36 . PHE . 15828 1 37 . LEU . 15828 1 38 . ALA . 15828 1 39 . GLN . 15828 1 40 . VAL . 15828 1 41 . GLU . 15828 1 42 . GLU . 15828 1 43 . PHE . 15828 1 44 . VAL . 15828 1 45 . PHE . 15828 1 46 . LYS . 15828 1 47 . CYS . 15828 1 48 . PRO . 15828 1 49 . VAL . 15828 1 50 . CYS . 15828 1 51 . GLY . 15828 1 52 . GLU . 15828 1 53 . GLU . 15828 1 54 . PHE . 15828 1 55 . TYR . 15828 1 56 . GLY . 15828 1 57 . LYS . 15828 1 58 . THR . 15828 1 59 . LEU . 15828 1 60 . PRO . 15828 1 61 . ARG . 15828 1 62 . ARG . 15828 1 63 . GLU . 15828 1 64 . ALA . 15828 1 65 . GLU . 15828 1 66 . LYS . 15828 1 67 . VAL . 15828 1 68 . PHE . 15828 1 69 . GLU . 15828 1 70 . LEU . 15828 1 71 . LEU . 15828 1 72 . ASN . 15828 1 73 . ASP . 15828 1 74 . PHE . 15828 1 75 . LYS . 15828 1 76 . GLY . 15828 1 77 . GLY . 15828 1 78 . ILE . 15828 1 79 . ASP . 15828 1 80 . TRP . 15828 1 81 . GLU . 15828 1 82 . ASN . 15828 1 83 . LYS . 15828 1 84 . ARG . 15828 1 85 . VAL . 15828 1 86 . LYS . 15828 1 87 . LEU . 15828 1 88 . LYS . 15828 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 15828 1 . ALA 2 2 15828 1 . LYS 3 3 15828 1 . CYS 4 4 15828 1 . PRO 5 5 15828 1 . ILE 6 6 15828 1 . CYS 7 7 15828 1 . GLY 8 8 15828 1 . SER 9 9 15828 1 . PRO 10 10 15828 1 . LEU 11 11 15828 1 . LYS 12 12 15828 1 . TRP 13 13 15828 1 . GLU 14 14 15828 1 . GLU 15 15 15828 1 . LEU 16 16 15828 1 . ILE 17 17 15828 1 . GLU 18 18 15828 1 . GLU 19 19 15828 1 . MET 20 20 15828 1 . LEU 21 21 15828 1 . ILE 22 22 15828 1 . ILE 23 23 15828 1 . GLU 24 24 15828 1 . ASN 25 25 15828 1 . PHE 26 26 15828 1 . GLU 27 27 15828 1 . GLU 28 28 15828 1 . ILE 29 29 15828 1 . VAL 30 30 15828 1 . LYS 31 31 15828 1 . ASP 32 32 15828 1 . ARG 33 33 15828 1 . GLU 34 34 15828 1 . ARG 35 35 15828 1 . PHE 36 36 15828 1 . LEU 37 37 15828 1 . ALA 38 38 15828 1 . GLN 39 39 15828 1 . VAL 40 40 15828 1 . GLU 41 41 15828 1 . GLU 42 42 15828 1 . PHE 43 43 15828 1 . VAL 44 44 15828 1 . PHE 45 45 15828 1 . LYS 46 46 15828 1 . CYS 47 47 15828 1 . PRO 48 48 15828 1 . VAL 49 49 15828 1 . CYS 50 50 15828 1 . GLY 51 51 15828 1 . GLU 52 52 15828 1 . GLU 53 53 15828 1 . PHE 54 54 15828 1 . TYR 55 55 15828 1 . GLY 56 56 15828 1 . LYS 57 57 15828 1 . THR 58 58 15828 1 . LEU 59 59 15828 1 . PRO 60 60 15828 1 . ARG 61 61 15828 1 . ARG 62 62 15828 1 . GLU 63 63 15828 1 . ALA 64 64 15828 1 . GLU 65 65 15828 1 . LYS 66 66 15828 1 . VAL 67 67 15828 1 . PHE 68 68 15828 1 . GLU 69 69 15828 1 . LEU 70 70 15828 1 . LEU 71 71 15828 1 . ASN 72 72 15828 1 . ASP 73 73 15828 1 . PHE 74 74 15828 1 . LYS 75 75 15828 1 . GLY 76 76 15828 1 . GLY 77 77 15828 1 . ILE 78 78 15828 1 . ASP 79 79 15828 1 . TRP 80 80 15828 1 . GLU 81 81 15828 1 . ASN 82 82 15828 1 . LYS 83 83 15828 1 . ARG 84 84 15828 1 . VAL 85 85 15828 1 . LYS 86 86 15828 1 . LEU 87 87 15828 1 . LYS 88 88 15828 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 15828 _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 $PF0385 . 2261 organism . 'Pyrococcus furiosus' 'Pyrococcus furiosus' . . Archaea . Pyrococcus furiosus . . . . . . . . . . . . . . . . . . . . . 15828 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 15828 _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 $PF0385 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pet27 . . . . . . 15828 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15828 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2 mM 13C, 15N labeled protein in 20 mM Tris-Mops, 5 mM DTT, 50 mM KCl, pH 7.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PF0385 '[U-100% 13C; U-100% 15N]' . . 1 $PF0385 . . 1.2 . . mM . . . . 15828 1 2 Tris-Mops 'natural abundance' . . . . . . 20 . . mM . . . . 15828 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 15828 1 4 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 15828 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15828 1 6 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15828 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15828 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM 13C, 15N protein in 20 mM Tris-Mops, 50 mM KCl, 5 mM DTT, pH 7.0 with 3% PEG' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PF0385 '[U-100% 13C; U-100% 15N]' . . 1 $PF0385 . . 0.8 . . mM . . . . 15828 2 2 Tris-Mops 'natural abundance' . . . . . . 20 . . mM . . . . 15828 2 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 15828 2 4 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 15828 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15828 2 6 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15828 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15828 _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' 50 . mM 15828 1 pH 7.0 . pH 15828 1 pressure 1 . atm 15828 1 temperature 298 . K 15828 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15828 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15828 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15828 1 'peak picking' 15828 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15828 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15828 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15828 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15828 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15828 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15828 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15828 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15828 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15828 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 15828 1 2 spectrometer_2 Varian INOVA . 800 . . . 15828 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 15828 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15828 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15828 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15828 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15828 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15828 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15828 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15828 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15828 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15828 1 10 '2D 1H-15N HSQC-IPAP' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15828 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15828 _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 . indirect 0.251449530 . . . . . . . . . 15828 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15828 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15828 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15828 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.04 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15828 1 2 '2D 1H-13C HSQC' . . . 15828 1 3 '3D HNCO' . . . 15828 1 5 '3D CBCA(CO)NH' . . . 15828 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRView . . 15828 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 8.810 0.04 . 1 . . . . 8 M HN . 15828 1 2 . 1 1 1 1 MET HA H 1 5.205 0.04 . 1 . . . . 8 M HA . 15828 1 3 . 1 1 1 1 MET HB2 H 1 1.928 0.04 . 2 . . . . 8 M HB1 . 15828 1 4 . 1 1 1 1 MET HB3 H 1 2.033 0.04 . 2 . . . . 8 M HB2 . 15828 1 5 . 1 1 1 1 MET HG2 H 1 2.560 0.04 . 2 . . . . 8 M HG1 . 15828 1 6 . 1 1 1 1 MET HG3 H 1 2.360 0.04 . 2 . . . . 8 M HG2 . 15828 1 7 . 1 1 1 1 MET CA C 13 54.020 0.2 . 1 . . . . 8 M CA . 15828 1 8 . 1 1 1 1 MET CB C 13 33.460 0.2 . 1 . . . . 8 M CB . 15828 1 9 . 1 1 1 1 MET CG C 13 31.827 0.2 . 1 . . . . 8 M CG . 15828 1 10 . 1 1 1 1 MET N N 15 123.540 0.05 . 1 . . . . 8 M N . 15828 1 11 . 1 1 2 2 ALA H H 1 9.040 0.04 . 1 . . . . 9 A HN . 15828 1 12 . 1 1 2 2 ALA HA H 1 4.563 0.04 . 1 . . . . 9 A HA . 15828 1 13 . 1 1 2 2 ALA HB1 H 1 0.494 0.04 . 1 . . . . 9 A HB1 . 15828 1 14 . 1 1 2 2 ALA HB2 H 1 0.494 0.04 . 1 . . . . 9 A HB1 . 15828 1 15 . 1 1 2 2 ALA HB3 H 1 0.494 0.04 . 1 . . . . 9 A HB1 . 15828 1 16 . 1 1 2 2 ALA CA C 13 50.360 0.2 . 1 . . . . 9 A CA . 15828 1 17 . 1 1 2 2 ALA CB C 13 20.040 0.2 . 1 . . . . 9 A CB . 15828 1 18 . 1 1 2 2 ALA N N 15 126.680 0.05 . 1 . . . . 9 A N . 15828 1 19 . 1 1 3 3 LYS H H 1 8.050 0.04 . 1 . . . . 10 K HN . 15828 1 20 . 1 1 3 3 LYS HA H 1 4.609 0.04 . 1 . . . . 10 K HA . 15828 1 21 . 1 1 3 3 LYS HB2 H 1 1.292 0.04 . 2 . . . . 10 K HB2 . 15828 1 22 . 1 1 3 3 LYS CA C 13 54.490 0.2 . 1 . . . . 10 K CA . 15828 1 23 . 1 1 3 3 LYS CB C 13 35.150 0.2 . 1 . . . . 10 K CB . 15828 1 24 . 1 1 3 3 LYS N N 15 121.420 0.05 . 1 . . . . 10 K N . 15828 1 25 . 1 1 4 4 CYS H H 1 8.420 0.04 . 1 . . . . 11 C HN . 15828 1 26 . 1 1 4 4 CYS HA H 1 3.727 0.04 . 1 . . . . 11 C HA . 15828 1 27 . 1 1 4 4 CYS HB2 H 1 2.917 0.04 . 2 . . . . 11 C HB1 . 15828 1 28 . 1 1 4 4 CYS HB3 H 1 2.997 0.04 . 2 . . . . 11 C HB2 . 15828 1 29 . 1 1 4 4 CYS CA C 13 56.660 0.2 . 1 . . . . 11 C CA . 15828 1 30 . 1 1 4 4 CYS CB C 13 32.700 0.2 . 1 . . . . 11 C CB . 15828 1 31 . 1 1 4 4 CYS N N 15 127.040 0.05 . 1 . . . . 11 C N . 15828 1 32 . 1 1 5 5 PRO HA H 1 4.189 0.04 . 1 . . . . 12 P HA . 15828 1 33 . 1 1 5 5 PRO HB2 H 1 1.792 0.04 . 2 . . . . 12 P HB1 . 15828 1 34 . 1 1 5 5 PRO HB3 H 1 2.041 0.04 . 2 . . . . 12 P HB2 . 15828 1 35 . 1 1 5 5 PRO HG2 H 1 2.344 0.04 . 2 . . . . 12 P HG2 . 15828 1 36 . 1 1 5 5 PRO CA C 13 63.750 0.2 . 1 . . . . 12 P CA . 15828 1 37 . 1 1 5 5 PRO CB C 13 31.975 0.2 . 1 . . . . 12 P CB . 15828 1 38 . 1 1 6 6 ILE H H 1 9.480 0.04 . 1 . . . . 13 I HN . 15828 1 39 . 1 1 6 6 ILE HA H 1 3.978 0.04 . 1 . . . . 13 I HA . 15828 1 40 . 1 1 6 6 ILE HB H 1 1.886 0.04 . 1 . . . . 13 I HB . 15828 1 41 . 1 1 6 6 ILE HD11 H 1 0.752 0.04 . 1 . . . . 13 I HD11 . 15828 1 42 . 1 1 6 6 ILE HD12 H 1 0.752 0.04 . 1 . . . . 13 I HD11 . 15828 1 43 . 1 1 6 6 ILE HD13 H 1 0.752 0.04 . 1 . . . . 13 I HD11 . 15828 1 44 . 1 1 6 6 ILE HG12 H 1 1.221 0.04 . 1 . . . . 13 I HG12 . 15828 1 45 . 1 1 6 6 ILE HG21 H 1 0.800 0.04 . 2 . . . . 13 I HG21 . 15828 1 46 . 1 1 6 6 ILE HG22 H 1 0.800 0.04 . 2 . . . . 13 I HG21 . 15828 1 47 . 1 1 6 6 ILE HG23 H 1 0.800 0.04 . 2 . . . . 13 I HG21 . 15828 1 48 . 1 1 6 6 ILE CA C 13 62.610 0.2 . 1 . . . . 13 I CA . 15828 1 49 . 1 1 6 6 ILE CB C 13 37.450 0.2 . 1 . . . . 13 I CB . 15828 1 50 . 1 1 6 6 ILE CD1 C 13 11.823 0.2 . 1 . . . . 13 I CD1 . 15828 1 51 . 1 1 6 6 ILE CG1 C 13 27.451 0.2 . 2 . . . . 13 I CG1 . 15828 1 52 . 1 1 6 6 ILE CG2 C 13 18.700 0.2 . 1 . . . . 13 I CG2 . 15828 1 53 . 1 1 6 6 ILE N N 15 123.570 0.05 . 1 . . . . 13 I N . 15828 1 54 . 1 1 7 7 CYS H H 1 9.510 0.04 . 1 . . . . 14 C HN . 15828 1 55 . 1 1 7 7 CYS HA H 1 4.789 0.04 . 1 . . . . 14 C HA . 15828 1 56 . 1 1 7 7 CYS HB2 H 1 2.765 0.04 . 2 . . . . 14 C HB1 . 15828 1 57 . 1 1 7 7 CYS HB3 H 1 3.243 0.04 . 2 . . . . 14 C HB2 . 15828 1 58 . 1 1 7 7 CYS CA C 13 58.740 0.2 . 1 . . . . 14 C CA . 15828 1 59 . 1 1 7 7 CYS CB C 13 32.330 0.2 . 1 . . . . 14 C CB . 15828 1 60 . 1 1 7 7 CYS N N 15 121.260 0.05 . 1 . . . . 14 C N . 15828 1 61 . 1 1 8 8 GLY H H 1 7.750 0.04 . 1 . . . . 15 G HN . 15828 1 62 . 1 1 8 8 GLY HA2 H 1 3.693 0.04 . 2 . . . . 15 G HA1 . 15828 1 63 . 1 1 8 8 GLY HA3 H 1 4.050 0.04 . 2 . . . . 15 G HA2 . 15828 1 64 . 1 1 8 8 GLY CA C 13 45.970 0.2 . 1 . . . . 15 G CA . 15828 1 65 . 1 1 8 8 GLY N N 15 111.830 0.05 . 1 . . . . 15 G N . 15828 1 66 . 1 1 9 9 SER H H 1 8.850 0.04 . 1 . . . . 16 S HN . 15828 1 67 . 1 1 9 9 SER CA C 13 58.660 0.2 . 1 . . . . 16 S CA . 15828 1 68 . 1 1 9 9 SER CB C 13 62.240 0.2 . 1 . . . . 16 S CB . 15828 1 69 . 1 1 9 9 SER N N 15 120.260 0.05 . 1 . . . . 16 S N . 15828 1 70 . 1 1 10 10 PRO HA H 1 4.621 0.04 . 1 . . . . 17 P HA . 15828 1 71 . 1 1 10 10 PRO HB2 H 1 1.760 0.04 . 2 . . . . 17 P HB1 . 15828 1 72 . 1 1 10 10 PRO HB3 H 1 2.146 0.04 . 2 . . . . 17 P HB2 . 15828 1 73 . 1 1 10 10 PRO CA C 13 62.664 0.2 . 1 . . . . 17 P CA . 15828 1 74 . 1 1 10 10 PRO CB C 13 32.008 0.2 . 1 . . . . 17 P CB . 15828 1 75 . 1 1 11 11 LEU H H 1 8.270 0.04 . 1 . . . . 18 L HN . 15828 1 76 . 1 1 11 11 LEU HA H 1 4.508 0.04 . 1 . . . . 18 L HA . 15828 1 77 . 1 1 11 11 LEU HB2 H 1 1.022 0.04 . 2 . . . . 18 L HB2 . 15828 1 78 . 1 1 11 11 LEU HD11 H 1 0.711 0.04 . 2 . . . . 18 L HD11 . 15828 1 79 . 1 1 11 11 LEU HD12 H 1 0.711 0.04 . 2 . . . . 18 L HD11 . 15828 1 80 . 1 1 11 11 LEU HD13 H 1 0.711 0.04 . 2 . . . . 18 L HD11 . 15828 1 81 . 1 1 11 11 LEU HD21 H 1 0.937 0.04 . 2 . . . . 18 L HD21 . 15828 1 82 . 1 1 11 11 LEU HD22 H 1 0.937 0.04 . 2 . . . . 18 L HD21 . 15828 1 83 . 1 1 11 11 LEU HD23 H 1 0.937 0.04 . 2 . . . . 18 L HD21 . 15828 1 84 . 1 1 11 11 LEU HG H 1 1.555 0.04 . 1 . . . . 18 L HG . 15828 1 85 . 1 1 11 11 LEU CA C 13 52.310 0.2 . 1 . . . . 18 L CA . 15828 1 86 . 1 1 11 11 LEU CB C 13 45.420 0.2 . 1 . . . . 18 L CB . 15828 1 87 . 1 1 11 11 LEU CD1 C 13 26.161 0.2 . 1 . . . . 18 L CD1 . 15828 1 88 . 1 1 11 11 LEU CD2 C 13 23.501 0.2 . 1 . . . . 18 L CD2 . 15828 1 89 . 1 1 11 11 LEU CG C 13 23.076 0.2 . 1 . . . . 18 L CG . 15828 1 90 . 1 1 11 11 LEU N N 15 123.430 0.05 . 1 . . . . 18 L N . 15828 1 91 . 1 1 12 12 LYS H H 1 9.230 0.04 . 1 . . . . 19 K HN . 15828 1 92 . 1 1 12 12 LYS HA H 1 4.625 0.04 . 1 . . . . 19 K HA . 15828 1 93 . 1 1 12 12 LYS HB2 H 1 1.686 0.04 . 2 . . . . 19 K HB1 . 15828 1 94 . 1 1 12 12 LYS HB3 H 1 2.176 0.04 . 2 . . . . 19 K HB2 . 15828 1 95 . 1 1 12 12 LYS CA C 13 56.110 0.2 . 1 . . . . 19 K CA . 15828 1 96 . 1 1 12 12 LYS CB C 13 32.610 0.2 . 1 . . . . 19 K CB . 15828 1 97 . 1 1 12 12 LYS N N 15 122.350 0.05 . 1 . . . . 19 K N . 15828 1 98 . 1 1 13 13 TRP H H 1 8.920 0.04 . 1 . . . . 20 W HN . 15828 1 99 . 1 1 13 13 TRP HA H 1 4.082 0.04 . 1 . . . . 20 W HA . 15828 1 100 . 1 1 13 13 TRP HB2 H 1 2.988 0.04 . 2 . . . . 20 W HB2 . 15828 1 101 . 1 1 13 13 TRP HD1 H 1 6.673 0.04 . 1 . . . . 20 W HD1 . 15828 1 102 . 1 1 13 13 TRP HE1 H 1 10.350 0.04 . 3 . . . . 20 W HE1 . 15828 1 103 . 1 1 13 13 TRP HH2 H 1 6.817 0.04 . 1 . . . . 20 W HH2 . 15828 1 104 . 1 1 13 13 TRP HZ2 H 1 7.205 0.04 . 3 . . . . 20 W HZ2 . 15828 1 105 . 1 1 13 13 TRP CA C 13 62.580 0.2 . 1 . . . . 20 W CA . 15828 1 106 . 1 1 13 13 TRP CB C 13 28.910 0.2 . 1 . . . . 20 W CB . 15828 1 107 . 1 1 13 13 TRP CD1 C 13 125.450 0.2 . 3 . . . . 20 W CD1 . 15828 1 108 . 1 1 13 13 TRP CH2 C 13 124.042 0.2 . 1 . . . . 20 W CH2 . 15828 1 109 . 1 1 13 13 TRP CZ2 C 13 113.731 0.2 . 3 . . . . 20 W CZ2 . 15828 1 110 . 1 1 13 13 TRP N N 15 125.980 0.05 . 1 . . . . 20 W N . 15828 1 111 . 1 1 13 13 TRP NE1 N 15 128.873 0.05 . 1 . . . . 20 W NE1 . 15828 1 112 . 1 1 14 14 GLU H H 1 10.330 0.04 . 1 . . . . 21 E HN . 15828 1 113 . 1 1 14 14 GLU HA H 1 3.672 0.04 . 1 . . . . 21 E HA . 15828 1 114 . 1 1 14 14 GLU HB2 H 1 1.949 0.04 . 2 . . . . 21 E HB1 . 15828 1 115 . 1 1 14 14 GLU HB3 H 1 1.949 0.04 . 2 . . . . 21 E HB2 . 15828 1 116 . 1 1 14 14 GLU CA C 13 61.180 0.2 . 1 . . . . 21 E CA . 15828 1 117 . 1 1 14 14 GLU CB C 13 29.340 0.2 . 1 . . . . 21 E CB . 15828 1 118 . 1 1 14 14 GLU CG C 13 37.493 0.2 . 1 . . . . 21 E CG . 15828 1 119 . 1 1 14 14 GLU N N 15 117.560 0.05 . 1 . . . . 21 E N . 15828 1 120 . 1 1 15 15 GLU H H 1 6.820 0.04 . 1 . . . . 22 E HN . 15828 1 121 . 1 1 15 15 GLU HA H 1 4.146 0.04 . 1 . . . . 22 E HA . 15828 1 122 . 1 1 15 15 GLU HB2 H 1 2.204 0.04 . 2 . . . . 22 E HB1 . 15828 1 123 . 1 1 15 15 GLU HB3 H 1 2.095 0.04 . 2 . . . . 22 E HB2 . 15828 1 124 . 1 1 15 15 GLU CA C 13 58.490 0.2 . 1 . . . . 22 E CA . 15828 1 125 . 1 1 15 15 GLU CB C 13 29.420 0.2 . 1 . . . . 22 E CB . 15828 1 126 . 1 1 15 15 GLU N N 15 115.710 0.05 . 1 . . . . 22 E N . 15828 1 127 . 1 1 16 16 LEU H H 1 7.430 0.04 . 1 . . . . 23 L HN . 15828 1 128 . 1 1 16 16 LEU HA H 1 4.140 0.04 . 1 . . . . 23 L HA . 15828 1 129 . 1 1 16 16 LEU HB2 H 1 1.039 0.04 . 2 . . . . 23 L HB1 . 15828 1 130 . 1 1 16 16 LEU HB3 H 1 1.835 0.04 . 2 . . . . 23 L HB2 . 15828 1 131 . 1 1 16 16 LEU HD11 H 1 0.346 0.04 . 2 . . . . 23 L HD11 . 15828 1 132 . 1 1 16 16 LEU HD12 H 1 0.346 0.04 . 2 . . . . 23 L HD11 . 15828 1 133 . 1 1 16 16 LEU HD13 H 1 0.346 0.04 . 2 . . . . 23 L HD11 . 15828 1 134 . 1 1 16 16 LEU HD21 H 1 -0.440 0.04 . 2 . . . . 23 L HD21 . 15828 1 135 . 1 1 16 16 LEU HD22 H 1 -0.440 0.04 . 2 . . . . 23 L HD21 . 15828 1 136 . 1 1 16 16 LEU HD23 H 1 -0.440 0.04 . 2 . . . . 23 L HD21 . 15828 1 137 . 1 1 16 16 LEU HG H 1 1.301 0.04 . 1 . . . . 23 L HG . 15828 1 138 . 1 1 16 16 LEU CA C 13 57.950 0.2 . 1 . . . . 23 L CA . 15828 1 139 . 1 1 16 16 LEU CB C 13 39.650 0.2 . 1 . . . . 23 L CB . 15828 1 140 . 1 1 16 16 LEU CD1 C 13 21.200 0.2 . 1 . . . . 23 L CD1 . 15828 1 141 . 1 1 16 16 LEU CD2 C 13 23.701 0.2 . 1 . . . . 23 L CD2 . 15828 1 142 . 1 1 16 16 LEU CG C 13 26.201 0.2 . 1 . . . . 23 L CG . 15828 1 143 . 1 1 16 16 LEU N N 15 119.470 0.05 . 1 . . . . 23 L N . 15828 1 144 . 1 1 17 17 ILE H H 1 8.630 0.04 . 1 . . . . 24 I HN . 15828 1 145 . 1 1 17 17 ILE HA H 1 3.764 0.04 . 1 . . . . 24 I HA . 15828 1 146 . 1 1 17 17 ILE HB H 1 2.143 0.04 . 1 . . . . 24 I HB . 15828 1 147 . 1 1 17 17 ILE HD11 H 1 1.114 0.04 . 1 . . . . 24 I HD11 . 15828 1 148 . 1 1 17 17 ILE HD12 H 1 1.114 0.04 . 1 . . . . 24 I HD11 . 15828 1 149 . 1 1 17 17 ILE HD13 H 1 1.114 0.04 . 1 . . . . 24 I HD11 . 15828 1 150 . 1 1 17 17 ILE HG12 H 1 1.440 0.04 . 1 . . . . 24 I HG11 . 15828 1 151 . 1 1 17 17 ILE HG13 H 1 2.341 0.04 . 1 . . . . 24 I HG12 . 15828 1 152 . 1 1 17 17 ILE HG21 H 1 0.992 0.04 . 2 . . . . 24 I HG21 . 15828 1 153 . 1 1 17 17 ILE HG22 H 1 0.992 0.04 . 2 . . . . 24 I HG21 . 15828 1 154 . 1 1 17 17 ILE HG23 H 1 0.992 0.04 . 2 . . . . 24 I HG21 . 15828 1 155 . 1 1 17 17 ILE CA C 13 62.260 0.2 . 1 . . . . 24 I CA . 15828 1 156 . 1 1 17 17 ILE CB C 13 34.360 0.2 . 1 . . . . 24 I CB . 15828 1 157 . 1 1 17 17 ILE CD1 C 13 79.337 0.2 . 1 . . . . 24 I CD1 . 15828 1 158 . 1 1 17 17 ILE CG1 C 13 26.826 0.2 . 2 . . . . 24 I CG1 . 15828 1 159 . 1 1 17 17 ILE CG2 C 13 18.075 0.2 . 1 . . . . 24 I CG2 . 15828 1 160 . 1 1 17 17 ILE N N 15 116.760 0.05 . 1 . . . . 24 I N . 15828 1 161 . 1 1 18 18 GLU H H 1 7.980 0.04 . 1 . . . . 25 E HN . 15828 1 162 . 1 1 18 18 GLU HA H 1 3.595 0.04 . 1 . . . . 25 E HA . 15828 1 163 . 1 1 18 18 GLU HB2 H 1 1.993 0.04 . 2 . . . . 25 E HB1 . 15828 1 164 . 1 1 18 18 GLU HB3 H 1 2.249 0.04 . 2 . . . . 25 E HB2 . 15828 1 165 . 1 1 18 18 GLU CA C 13 59.830 0.2 . 1 . . . . 25 E CA . 15828 1 166 . 1 1 18 18 GLU CB C 13 28.950 0.2 . 1 . . . . 25 E CB . 15828 1 167 . 1 1 18 18 GLU N N 15 118.430 0.05 . 1 . . . . 25 E N . 15828 1 168 . 1 1 19 19 GLU H H 1 7.470 0.04 . 1 . . . . 26 E HN . 15828 1 169 . 1 1 19 19 GLU HA H 1 4.063 0.04 . 1 . . . . 26 E HA . 15828 1 170 . 1 1 19 19 GLU HB2 H 1 2.366 0.04 . 2 . . . . 26 E HB1 . 15828 1 171 . 1 1 19 19 GLU HB3 H 1 2.577 0.04 . 2 . . . . 26 E HB2 . 15828 1 172 . 1 1 19 19 GLU CA C 13 59.040 0.2 . 1 . . . . 26 E CA . 15828 1 173 . 1 1 19 19 GLU CB C 13 28.370 0.2 . 1 . . . . 26 E CB . 15828 1 174 . 1 1 19 19 GLU CG C 13 33.664 0.2 . 1 . . . . 26 E CG . 15828 1 175 . 1 1 19 19 GLU N N 15 116.970 0.05 . 1 . . . . 26 E N . 15828 1 176 . 1 1 20 20 MET H H 1 7.260 0.04 . 1 . . . . 27 M HN . 15828 1 177 . 1 1 20 20 MET HA H 1 3.250 0.04 . 1 . . . . 27 M HA . 15828 1 178 . 1 1 20 20 MET HB2 H 1 1.294 0.04 . 2 . . . . 27 M HB1 . 15828 1 179 . 1 1 20 20 MET HB3 H 1 1.623 0.04 . 2 . . . . 27 M HB2 . 15828 1 180 . 1 1 20 20 MET CA C 13 56.870 0.2 . 1 . . . . 27 M CA . 15828 1 181 . 1 1 20 20 MET CB C 13 33.470 0.2 . 1 . . . . 27 M CB . 15828 1 182 . 1 1 20 20 MET CG C 13 31.886 0.2 . 1 . . . . 27 M CG . 15828 1 183 . 1 1 20 20 MET N N 15 113.550 0.05 . 1 . . . . 27 M N . 15828 1 184 . 1 1 21 21 LEU H H 1 6.990 0.04 . 1 . . . . 28 L HN . 15828 1 185 . 1 1 21 21 LEU HA H 1 3.738 0.04 . 1 . . . . 28 L HA . 15828 1 186 . 1 1 21 21 LEU HB2 H 1 1.518 0.04 . 2 . . . . 28 L HB1 . 15828 1 187 . 1 1 21 21 LEU HB3 H 1 1.690 0.04 . 2 . . . . 28 L HB2 . 15828 1 188 . 1 1 21 21 LEU HD11 H 1 0.429 0.04 . 2 . . . . 28 L HD11 . 15828 1 189 . 1 1 21 21 LEU HD12 H 1 0.429 0.04 . 2 . . . . 28 L HD11 . 15828 1 190 . 1 1 21 21 LEU HD13 H 1 0.429 0.04 . 2 . . . . 28 L HD11 . 15828 1 191 . 1 1 21 21 LEU CA C 13 56.540 0.2 . 1 . . . . 28 L CA . 15828 1 192 . 1 1 21 21 LEU CB C 13 39.890 0.2 . 1 . . . . 28 L CB . 15828 1 193 . 1 1 21 21 LEU CD1 C 13 25.113 0.2 . 1 . . . . 28 L CD1 . 15828 1 194 . 1 1 21 21 LEU N N 15 113.620 0.05 . 1 . . . . 28 L N . 15828 1 195 . 1 1 22 22 ILE H H 1 6.590 0.04 . 1 . . . . 29 I HN . 15828 1 196 . 1 1 22 22 ILE HA H 1 4.163 0.04 . 1 . . . . 29 I HA . 15828 1 197 . 1 1 22 22 ILE HB H 1 2.044 0.04 . 1 . . . . 29 I HB . 15828 1 198 . 1 1 22 22 ILE HD11 H 1 0.907 0.04 . 1 . . . . 29 I HD11 . 15828 1 199 . 1 1 22 22 ILE HD12 H 1 0.907 0.04 . 1 . . . . 29 I HD11 . 15828 1 200 . 1 1 22 22 ILE HD13 H 1 0.907 0.04 . 1 . . . . 29 I HD11 . 15828 1 201 . 1 1 22 22 ILE HG12 H 1 1.412 0.04 . 1 . . . . 29 I HG11 . 15828 1 202 . 1 1 22 22 ILE HG13 H 1 1.391 0.04 . 1 . . . . 29 I HG12 . 15828 1 203 . 1 1 22 22 ILE HG21 H 1 0.993 0.04 . 2 . . . . 29 I HG21 . 15828 1 204 . 1 1 22 22 ILE HG22 H 1 0.993 0.04 . 2 . . . . 29 I HG21 . 15828 1 205 . 1 1 22 22 ILE HG23 H 1 0.993 0.04 . 2 . . . . 29 I HG21 . 15828 1 206 . 1 1 22 22 ILE CA C 13 61.050 0.2 . 1 . . . . 29 I CA . 15828 1 207 . 1 1 22 22 ILE CB C 13 38.470 0.2 . 1 . . . . 29 I CB . 15828 1 208 . 1 1 22 22 ILE CD1 C 13 14.359 0.2 . 1 . . . . 29 I CD1 . 15828 1 209 . 1 1 22 22 ILE CG1 C 13 26.826 0.2 . 2 . . . . 29 I CG1 . 15828 1 210 . 1 1 22 22 ILE CG2 C 13 18.224 0.2 . 1 . . . . 29 I CG2 . 15828 1 211 . 1 1 22 22 ILE N N 15 110.880 0.05 . 1 . . . . 29 I N . 15828 1 212 . 1 1 23 23 ILE H H 1 7.830 0.04 . 1 . . . . 30 I HN . 15828 1 213 . 1 1 23 23 ILE HA H 1 3.773 0.04 . 1 . . . . 30 I HA . 15828 1 214 . 1 1 23 23 ILE HB H 1 1.804 0.04 . 1 . . . . 30 I HB . 15828 1 215 . 1 1 23 23 ILE HD11 H 1 0.742 0.04 . 1 . . . . 30 I HD11 . 15828 1 216 . 1 1 23 23 ILE HD12 H 1 0.742 0.04 . 1 . . . . 30 I HD11 . 15828 1 217 . 1 1 23 23 ILE HD13 H 1 0.742 0.04 . 1 . . . . 30 I HD11 . 15828 1 218 . 1 1 23 23 ILE HG12 H 1 1.147 0.04 . 1 . . . . 30 I HG11 . 15828 1 219 . 1 1 23 23 ILE HG13 H 1 1.548 0.04 . 1 . . . . 30 I HG12 . 15828 1 220 . 1 1 23 23 ILE HG21 H 1 1.000 0.04 . 2 . . . . 30 I HG21 . 15828 1 221 . 1 1 23 23 ILE HG22 H 1 1.000 0.04 . 2 . . . . 30 I HG21 . 15828 1 222 . 1 1 23 23 ILE HG23 H 1 1.000 0.04 . 2 . . . . 30 I HG21 . 15828 1 223 . 1 1 23 23 ILE CA C 13 62.420 0.2 . 1 . . . . 30 I CA . 15828 1 224 . 1 1 23 23 ILE CB C 13 38.110 0.2 . 1 . . . . 30 I CB . 15828 1 225 . 1 1 23 23 ILE CD1 C 13 13.699 0.2 . 1 . . . . 30 I CD1 . 15828 1 226 . 1 1 23 23 ILE CG1 C 13 28.076 0.2 . 2 . . . . 30 I CG1 . 15828 1 227 . 1 1 23 23 ILE CG2 C 13 16.824 0.2 . 1 . . . . 30 I CG2 . 15828 1 228 . 1 1 23 23 ILE N N 15 125.470 0.05 . 1 . . . . 30 I N . 15828 1 229 . 1 1 24 24 GLU H H 1 8.920 0.04 . 1 . . . . 31 E HN . 15828 1 230 . 1 1 24 24 GLU HA H 1 4.062 0.04 . 1 . . . . 31 E HA . 15828 1 231 . 1 1 24 24 GLU HB2 H 1 1.990 0.04 . 2 . . . . 31 E HB2 . 15828 1 232 . 1 1 24 24 GLU HG2 H 1 2.315 0.04 . 2 . . . . 31 E HG2 . 15828 1 233 . 1 1 24 24 GLU CA C 13 58.420 0.2 . 1 . . . . 31 E CA . 15828 1 234 . 1 1 24 24 GLU CB C 13 29.500 0.2 . 1 . . . . 31 E CB . 15828 1 235 . 1 1 24 24 GLU N N 15 130.620 0.05 . 1 . . . . 31 E N . 15828 1 236 . 1 1 25 25 ASN H H 1 8.970 0.04 . 1 . . . . 32 N HN . 15828 1 237 . 1 1 25 25 ASN HA H 1 4.752 0.04 . 1 . . . . 32 N HA . 15828 1 238 . 1 1 25 25 ASN HB2 H 1 2.909 0.04 . 2 . . . . 32 N HB1 . 15828 1 239 . 1 1 25 25 ASN HB3 H 1 2.957 0.04 . 2 . . . . 32 N HB2 . 15828 1 240 . 1 1 25 25 ASN CA C 13 53.510 0.2 . 1 . . . . 32 N CA . 15828 1 241 . 1 1 25 25 ASN CB C 13 37.260 0.2 . 1 . . . . 32 N CB . 15828 1 242 . 1 1 25 25 ASN N N 15 116.940 0.05 . 1 . . . . 32 N N . 15828 1 243 . 1 1 26 26 PHE H H 1 7.980 0.04 . 1 . . . . 33 F HN . 15828 1 244 . 1 1 26 26 PHE HA H 1 4.204 0.04 . 1 . . . . 33 F HA . 15828 1 245 . 1 1 26 26 PHE HB2 H 1 3.093 0.04 . 2 . . . . 33 F HB1 . 15828 1 246 . 1 1 26 26 PHE HB3 H 1 3.734 0.04 . 2 . . . . 33 F HB2 . 15828 1 247 . 1 1 26 26 PHE HD1 H 1 7.137 0.04 . 3 . . . . 33 F HD1 . 15828 1 248 . 1 1 26 26 PHE HE1 H 1 6.961 0.04 . 3 . . . . 33 F HE1 . 15828 1 249 . 1 1 26 26 PHE CA C 13 61.890 0.2 . 1 . . . . 33 F CA . 15828 1 250 . 1 1 26 26 PHE CB C 13 38.930 0.2 . 1 . . . . 33 F CB . 15828 1 251 . 1 1 26 26 PHE CD1 C 13 131.726 0.2 . 3 . . . . 33 F CD1 . 15828 1 252 . 1 1 26 26 PHE CE1 C 13 129.500 0.2 . 3 . . . . 33 F CE1 . 15828 1 253 . 1 1 26 26 PHE N N 15 120.340 0.05 . 1 . . . . 33 F N . 15828 1 254 . 1 1 27 27 GLU H H 1 9.140 0.04 . 1 . . . . 34 E HN . 15828 1 255 . 1 1 27 27 GLU HA H 1 3.777 0.04 . 1 . . . . 34 E HA . 15828 1 256 . 1 1 27 27 GLU HB2 H 1 0.991 0.04 . 2 . . . . 34 E HB1 . 15828 1 257 . 1 1 27 27 GLU HB3 H 1 1.348 0.04 . 2 . . . . 34 E HB2 . 15828 1 258 . 1 1 27 27 GLU HG2 H 1 1.633 0.04 . 2 . . . . 34 E HG1 . 15828 1 259 . 1 1 27 27 GLU HG3 H 1 1.726 0.04 . 2 . . . . 34 E HG2 . 15828 1 260 . 1 1 27 27 GLU CA C 13 59.420 0.2 . 1 . . . . 34 E CA . 15828 1 261 . 1 1 27 27 GLU CB C 13 28.270 0.2 . 1 . . . . 34 E CB . 15828 1 262 . 1 1 27 27 GLU CG C 13 35.322 0.2 . 1 . . . . 34 E CG . 15828 1 263 . 1 1 27 27 GLU N N 15 115.760 0.05 . 1 . . . . 34 E N . 15828 1 264 . 1 1 28 28 GLU H H 1 7.180 0.04 . 1 . . . . 35 E HN . 15828 1 265 . 1 1 28 28 GLU HA H 1 4.102 0.04 . 1 . . . . 35 E HA . 15828 1 266 . 1 1 28 28 GLU HB2 H 1 2.010 0.04 . 2 . . . . 35 E HB2 . 15828 1 267 . 1 1 28 28 GLU CA C 13 57.530 0.2 . 1 . . . . 35 E CA . 15828 1 268 . 1 1 28 28 GLU CB C 13 30.190 0.2 . 1 . . . . 35 E CB . 15828 1 269 . 1 1 28 28 GLU N N 15 115.260 0.05 . 1 . . . . 35 E N . 15828 1 270 . 1 1 29 29 ILE H H 1 7.460 0.04 . 1 . . . . 36 I HN . 15828 1 271 . 1 1 29 29 ILE HA H 1 3.403 0.04 . 1 . . . . 36 I HA . 15828 1 272 . 1 1 29 29 ILE HB H 1 1.798 0.04 . 1 . . . . 36 I HB . 15828 1 273 . 1 1 29 29 ILE HD11 H 1 0.958 0.04 . 1 . . . . 36 I HD11 . 15828 1 274 . 1 1 29 29 ILE HD12 H 1 0.958 0.04 . 1 . . . . 36 I HD11 . 15828 1 275 . 1 1 29 29 ILE HD13 H 1 0.958 0.04 . 1 . . . . 36 I HD11 . 15828 1 276 . 1 1 29 29 ILE HG12 H 1 0.849 0.04 . 1 . . . . 36 I HG12 . 15828 1 277 . 1 1 29 29 ILE HG21 H 1 0.849 0.04 . 2 . . . . 36 I HG21 . 15828 1 278 . 1 1 29 29 ILE HG22 H 1 0.849 0.04 . 2 . . . . 36 I HG21 . 15828 1 279 . 1 1 29 29 ILE HG23 H 1 0.849 0.04 . 2 . . . . 36 I HG21 . 15828 1 280 . 1 1 29 29 ILE CA C 13 65.280 0.2 . 1 . . . . 36 I CA . 15828 1 281 . 1 1 29 29 ILE CB C 13 38.030 0.2 . 1 . . . . 36 I CB . 15828 1 282 . 1 1 29 29 ILE CD1 C 13 13.829 0.2 . 1 . . . . 36 I CD1 . 15828 1 283 . 1 1 29 29 ILE CG1 C 13 17.518 0.2 . 2 . . . . 36 I CG1 . 15828 1 284 . 1 1 29 29 ILE CG2 C 13 17.518 0.2 . 1 . . . . 36 I CG2 . 15828 1 285 . 1 1 29 29 ILE N N 15 121.900 0.05 . 1 . . . . 36 I N . 15828 1 286 . 1 1 30 30 VAL H H 1 7.780 0.04 . 1 . . . . 37 V HN . 15828 1 287 . 1 1 30 30 VAL HA H 1 3.566 0.04 . 1 . . . . 37 V HA . 15828 1 288 . 1 1 30 30 VAL HB H 1 1.343 0.04 . 1 . . . . 37 V HB . 15828 1 289 . 1 1 30 30 VAL HG11 H 1 0.614 0.04 . 2 . . . . 37 V HG11 . 15828 1 290 . 1 1 30 30 VAL HG12 H 1 0.614 0.04 . 2 . . . . 37 V HG11 . 15828 1 291 . 1 1 30 30 VAL HG13 H 1 0.614 0.04 . 2 . . . . 37 V HG11 . 15828 1 292 . 1 1 30 30 VAL HG21 H 1 0.566 0.04 . 2 . . . . 37 V HG21 . 15828 1 293 . 1 1 30 30 VAL HG22 H 1 0.566 0.04 . 2 . . . . 37 V HG21 . 15828 1 294 . 1 1 30 30 VAL HG23 H 1 0.566 0.04 . 2 . . . . 37 V HG21 . 15828 1 295 . 1 1 30 30 VAL CA C 13 63.540 0.2 . 1 . . . . 37 V CA . 15828 1 296 . 1 1 30 30 VAL CB C 13 31.300 0.2 . 1 . . . . 37 V CB . 15828 1 297 . 1 1 30 30 VAL CG1 C 13 22.450 0.2 . 1 . . . . 37 V CG1 . 15828 1 298 . 1 1 30 30 VAL CG2 C 13 20.499 0.2 . 1 . . . . 37 V CG2 . 15828 1 299 . 1 1 30 30 VAL N N 15 113.020 0.05 . 1 . . . . 37 V N . 15828 1 300 . 1 1 31 31 LYS H H 1 6.570 0.04 . 1 . . . . 38 K HN . 15828 1 301 . 1 1 31 31 LYS HA H 1 4.475 0.04 . 1 . . . . 38 K HA . 15828 1 302 . 1 1 31 31 LYS HB2 H 1 1.702 0.04 . 2 . . . . 38 K HB1 . 15828 1 303 . 1 1 31 31 LYS HB3 H 1 1.936 0.04 . 2 . . . . 38 K HB2 . 15828 1 304 . 1 1 31 31 LYS CA C 13 55.860 0.2 . 1 . . . . 38 K CA . 15828 1 305 . 1 1 31 31 LYS CB C 13 33.350 0.2 . 1 . . . . 38 K CB . 15828 1 306 . 1 1 31 31 LYS N N 15 113.740 0.05 . 1 . . . . 38 K N . 15828 1 307 . 1 1 32 32 ASP H H 1 7.850 0.04 . 1 . . . . 39 D HN . 15828 1 308 . 1 1 32 32 ASP HA H 1 4.908 0.04 . 1 . . . . 39 D HA . 15828 1 309 . 1 1 32 32 ASP HB2 H 1 2.362 0.04 . 2 . . . . 39 D HB1 . 15828 1 310 . 1 1 32 32 ASP HB3 H 1 2.916 0.04 . 2 . . . . 39 D HB2 . 15828 1 311 . 1 1 32 32 ASP CA C 13 52.470 0.2 . 1 . . . . 39 D CA . 15828 1 312 . 1 1 32 32 ASP CB C 13 44.140 0.2 . 1 . . . . 39 D CB . 15828 1 313 . 1 1 32 32 ASP N N 15 122.140 0.05 . 1 . . . . 39 D N . 15828 1 314 . 1 1 33 33 ARG H H 1 8.520 0.04 . 1 . . . . 40 R HN . 15828 1 315 . 1 1 33 33 ARG HA H 1 2.229 0.04 . 1 . . . . 40 R HA . 15828 1 316 . 1 1 33 33 ARG HB2 H 1 1.114 0.04 . 2 . . . . 40 R HB1 . 15828 1 317 . 1 1 33 33 ARG HB3 H 1 1.314 0.04 . 2 . . . . 40 R HB2 . 15828 1 318 . 1 1 33 33 ARG CA C 13 60.250 0.2 . 1 . . . . 40 R CA . 15828 1 319 . 1 1 33 33 ARG CB C 13 30.980 0.2 . 1 . . . . 40 R CB . 15828 1 320 . 1 1 33 33 ARG CG C 13 27.058 0.2 . 1 . . . . 40 R CG . 15828 1 321 . 1 1 33 33 ARG N N 15 127.700 0.05 . 1 . . . . 40 R N . 15828 1 322 . 1 1 34 34 GLU H H 1 7.890 0.04 . 1 . . . . 41 E HN . 15828 1 323 . 1 1 34 34 GLU HA H 1 3.853 0.04 . 1 . . . . 41 E HA . 15828 1 324 . 1 1 34 34 GLU HB2 H 1 2.234 0.04 . 2 . . . . 41 E HB1 . 15828 1 325 . 1 1 34 34 GLU HB3 H 1 1.975 0.04 . 2 . . . . 41 E HB2 . 15828 1 326 . 1 1 34 34 GLU CA C 13 59.370 0.2 . 1 . . . . 41 E CA . 15828 1 327 . 1 1 34 34 GLU CB C 13 28.940 0.2 . 1 . . . . 41 E CB . 15828 1 328 . 1 1 34 34 GLU N N 15 114.560 0.05 . 1 . . . . 41 E N . 15828 1 329 . 1 1 35 35 ARG H H 1 8.250 0.04 . 1 . . . . 42 R HN . 15828 1 330 . 1 1 35 35 ARG HA H 1 4.057 0.04 . 1 . . . . 42 R HA . 15828 1 331 . 1 1 35 35 ARG HB2 H 1 1.944 0.04 . 2 . . . . 42 R HB2 . 15828 1 332 . 1 1 35 35 ARG CA C 13 59.170 0.2 . 1 . . . . 42 R CA . 15828 1 333 . 1 1 35 35 ARG CB C 13 30.710 0.2 . 1 . . . . 42 R CB . 15828 1 334 . 1 1 35 35 ARG N N 15 120.540 0.05 . 1 . . . . 42 R N . 15828 1 335 . 1 1 36 36 PHE H H 1 9.290 0.04 . 1 . . . . 43 F HN . 15828 1 336 . 1 1 36 36 PHE HA H 1 3.845 0.04 . 1 . . . . 43 F HA . 15828 1 337 . 1 1 36 36 PHE HB2 H 1 2.929 0.04 . 2 . . . . 43 F HB1 . 15828 1 338 . 1 1 36 36 PHE HB3 H 1 3.519 0.04 . 2 . . . . 43 F HB2 . 15828 1 339 . 1 1 36 36 PHE HD1 H 1 6.942 0.04 . 3 . . . . 43 F HD1 . 15828 1 340 . 1 1 36 36 PHE HE1 H 1 7.279 0.04 . 3 . . . . 43 F HE1 . 15828 1 341 . 1 1 36 36 PHE CA C 13 62.210 0.2 . 1 . . . . 43 F CA . 15828 1 342 . 1 1 36 36 PHE CB C 13 38.600 0.2 . 1 . . . . 43 F CB . 15828 1 343 . 1 1 36 36 PHE CD1 C 13 131.540 0.2 . 3 . . . . 43 F CD1 . 15828 1 344 . 1 1 36 36 PHE CE1 C 13 130.603 0.2 . 3 . . . . 43 F CE1 . 15828 1 345 . 1 1 36 36 PHE N N 15 121.760 0.05 . 1 . . . . 43 F N . 15828 1 346 . 1 1 37 37 LEU H H 1 8.380 0.04 . 1 . . . . 44 L HN . 15828 1 347 . 1 1 37 37 LEU HA H 1 3.645 0.04 . 1 . . . . 44 L HA . 15828 1 348 . 1 1 37 37 LEU HB2 H 1 1.277 0.04 . 2 . . . . 44 L HB1 . 15828 1 349 . 1 1 37 37 LEU HB3 H 1 1.757 0.04 . 2 . . . . 44 L HB2 . 15828 1 350 . 1 1 37 37 LEU HD11 H 1 0.700 0.04 . 2 . . . . 44 L HD11 . 15828 1 351 . 1 1 37 37 LEU HD12 H 1 0.700 0.04 . 2 . . . . 44 L HD11 . 15828 1 352 . 1 1 37 37 LEU HD13 H 1 0.700 0.04 . 2 . . . . 44 L HD11 . 15828 1 353 . 1 1 37 37 LEU HD21 H 1 0.748 0.04 . 2 . . . . 44 L HD21 . 15828 1 354 . 1 1 37 37 LEU HD22 H 1 0.748 0.04 . 2 . . . . 44 L HD21 . 15828 1 355 . 1 1 37 37 LEU HD23 H 1 0.748 0.04 . 2 . . . . 44 L HD21 . 15828 1 356 . 1 1 37 37 LEU HG H 1 1.968 0.04 . 1 . . . . 44 L HG . 15828 1 357 . 1 1 37 37 LEU CA C 13 57.870 0.2 . 1 . . . . 44 L CA . 15828 1 358 . 1 1 37 37 LEU CB C 13 40.620 0.2 . 1 . . . . 44 L CB . 15828 1 359 . 1 1 37 37 LEU CD1 C 13 26.152 0.2 . 1 . . . . 44 L CD1 . 15828 1 360 . 1 1 37 37 LEU N N 15 118.130 0.05 . 1 . . . . 44 L N . 15828 1 361 . 1 1 38 38 ALA H H 1 7.620 0.04 . 1 . . . . 45 A HN . 15828 1 362 . 1 1 38 38 ALA HA H 1 4.170 0.04 . 1 . . . . 45 A HA . 15828 1 363 . 1 1 38 38 ALA HB1 H 1 1.449 0.04 . 1 . . . . 45 A HB1 . 15828 1 364 . 1 1 38 38 ALA HB2 H 1 1.449 0.04 . 1 . . . . 45 A HB1 . 15828 1 365 . 1 1 38 38 ALA HB3 H 1 1.449 0.04 . 1 . . . . 45 A HB1 . 15828 1 366 . 1 1 38 38 ALA CA C 13 54.640 0.2 . 1 . . . . 45 A CA . 15828 1 367 . 1 1 38 38 ALA CB C 13 18.080 0.2 . 1 . . . . 45 A CB . 15828 1 368 . 1 1 38 38 ALA N N 15 120.070 0.05 . 1 . . . . 45 A N . 15828 1 369 . 1 1 39 39 GLN H H 1 8.010 0.04 . 1 . . . . 46 Q HN . 15828 1 370 . 1 1 39 39 GLN HA H 1 4.092 0.04 . 1 . . . . 46 Q HA . 15828 1 371 . 1 1 39 39 GLN HB2 H 1 2.086 0.04 . 2 . . . . 46 Q HB1 . 15828 1 372 . 1 1 39 39 GLN HB3 H 1 2.245 0.04 . 2 . . . . 46 Q HB2 . 15828 1 373 . 1 1 39 39 GLN HG2 H 1 2.150 0.04 . 2 . . . . 46 Q HG1 . 15828 1 374 . 1 1 39 39 GLN HG3 H 1 2.233 0.04 . 2 . . . . 46 Q HG2 . 15828 1 375 . 1 1 39 39 GLN CA C 13 57.510 0.2 . 1 . . . . 46 Q CA . 15828 1 376 . 1 1 39 39 GLN CB C 13 28.050 0.2 . 1 . . . . 46 Q CB . 15828 1 377 . 1 1 39 39 GLN CG C 13 36.203 0.2 . 1 . . . . 46 Q CG . 15828 1 378 . 1 1 39 39 GLN N N 15 117.380 0.05 . 1 . . . . 46 Q N . 15828 1 379 . 1 1 40 40 VAL H H 1 8.350 0.04 . 1 . . . . 47 V HN . 15828 1 380 . 1 1 40 40 VAL HA H 1 3.478 0.04 . 1 . . . . 47 V HA . 15828 1 381 . 1 1 40 40 VAL HB H 1 1.989 0.04 . 1 . . . . 47 V HB . 15828 1 382 . 1 1 40 40 VAL HG11 H 1 0.980 0.04 . 2 . . . . 47 V HG11 . 15828 1 383 . 1 1 40 40 VAL HG12 H 1 0.980 0.04 . 2 . . . . 47 V HG11 . 15828 1 384 . 1 1 40 40 VAL HG13 H 1 0.980 0.04 . 2 . . . . 47 V HG11 . 15828 1 385 . 1 1 40 40 VAL HG21 H 1 0.416 0.04 . 2 . . . . 47 V HG21 . 15828 1 386 . 1 1 40 40 VAL HG22 H 1 0.416 0.04 . 2 . . . . 47 V HG21 . 15828 1 387 . 1 1 40 40 VAL HG23 H 1 0.416 0.04 . 2 . . . . 47 V HG21 . 15828 1 388 . 1 1 40 40 VAL CA C 13 67.010 0.2 . 1 . . . . 47 V CA . 15828 1 389 . 1 1 40 40 VAL CB C 13 31.660 0.2 . 1 . . . . 47 V CB . 15828 1 390 . 1 1 40 40 VAL CG1 C 13 21.200 0.2 . 1 . . . . 47 V CG1 . 15828 1 391 . 1 1 40 40 VAL CG2 C 13 22.900 0.2 . 1 . . . . 47 V CG2 . 15828 1 392 . 1 1 40 40 VAL N N 15 119.810 0.05 . 1 . . . . 47 V N . 15828 1 393 . 1 1 41 41 GLU H H 1 7.620 0.04 . 1 . . . . 48 E HN . 15828 1 394 . 1 1 41 41 GLU HA H 1 3.572 0.04 . 1 . . . . 48 E HA . 15828 1 395 . 1 1 41 41 GLU HB2 H 1 2.358 0.04 . 2 . . . . 48 E HB1 . 15828 1 396 . 1 1 41 41 GLU HB3 H 1 1.996 0.04 . 2 . . . . 48 E HB2 . 15828 1 397 . 1 1 41 41 GLU HG2 H 1 2.142 0.04 . 2 . . . . 48 E HG1 . 15828 1 398 . 1 1 41 41 GLU HG3 H 1 2.650 0.04 . 2 . . . . 48 E HG2 . 15828 1 399 . 1 1 41 41 GLU CA C 13 59.580 0.2 . 1 . . . . 48 E CA . 15828 1 400 . 1 1 41 41 GLU CB C 13 30.060 0.2 . 1 . . . . 48 E CB . 15828 1 401 . 1 1 41 41 GLU CG C 13 37.440 0.2 . 1 . . . . 48 E CG . 15828 1 402 . 1 1 41 41 GLU N N 15 114.990 0.05 . 1 . . . . 48 E N . 15828 1 403 . 1 1 42 42 GLU H H 1 7.170 0.04 . 1 . . . . 49 E HN . 15828 1 404 . 1 1 42 42 GLU HA H 1 4.409 0.04 . 1 . . . . 49 E HA . 15828 1 405 . 1 1 42 42 GLU HB2 H 1 1.879 0.04 . 2 . . . . 49 E HB1 . 15828 1 406 . 1 1 42 42 GLU HB3 H 1 2.256 0.04 . 2 . . . . 49 E HB2 . 15828 1 407 . 1 1 42 42 GLU HG2 H 1 2.404 0.04 . 2 . . . . 49 E HG2 . 15828 1 408 . 1 1 42 42 GLU CA C 13 55.630 0.2 . 1 . . . . 49 E CA . 15828 1 409 . 1 1 42 42 GLU CB C 13 30.870 0.2 . 1 . . . . 49 E CB . 15828 1 410 . 1 1 42 42 GLU CG C 13 36.203 0.2 . 1 . . . . 49 E CG . 15828 1 411 . 1 1 42 42 GLU N N 15 112.570 0.05 . 1 . . . . 49 E N . 15828 1 412 . 1 1 43 43 PHE H H 1 7.750 0.04 . 1 . . . . 50 F HN . 15828 1 413 . 1 1 43 43 PHE HA H 1 3.949 0.04 . 1 . . . . 50 F HA . 15828 1 414 . 1 1 43 43 PHE HB2 H 1 2.521 0.04 . 2 . . . . 50 F HB1 . 15828 1 415 . 1 1 43 43 PHE HB3 H 1 3.152 0.04 . 2 . . . . 50 F HB2 . 15828 1 416 . 1 1 43 43 PHE CA C 13 59.230 0.2 . 1 . . . . 50 F CA . 15828 1 417 . 1 1 43 43 PHE CB C 13 39.530 0.2 . 1 . . . . 50 F CB . 15828 1 418 . 1 1 43 43 PHE N N 15 123.550 0.05 . 1 . . . . 50 F N . 15828 1 419 . 1 1 44 44 VAL H H 1 6.450 0.04 . 1 . . . . 51 V HN . 15828 1 420 . 1 1 44 44 VAL HA H 1 3.654 0.04 . 1 . . . . 51 V HA . 15828 1 421 . 1 1 44 44 VAL HB H 1 1.248 0.04 . 1 . . . . 51 V HB . 15828 1 422 . 1 1 44 44 VAL HG11 H 1 0.183 0.04 . 2 . . . . 51 V HG11 . 15828 1 423 . 1 1 44 44 VAL HG12 H 1 0.183 0.04 . 2 . . . . 51 V HG11 . 15828 1 424 . 1 1 44 44 VAL HG13 H 1 0.183 0.04 . 2 . . . . 51 V HG11 . 15828 1 425 . 1 1 44 44 VAL HG21 H 1 0.235 0.04 . 2 . . . . 51 V HG21 . 15828 1 426 . 1 1 44 44 VAL HG22 H 1 0.235 0.04 . 2 . . . . 51 V HG21 . 15828 1 427 . 1 1 44 44 VAL HG23 H 1 0.235 0.04 . 2 . . . . 51 V HG21 . 15828 1 428 . 1 1 44 44 VAL CA C 13 61.280 0.2 . 1 . . . . 51 V CA . 15828 1 429 . 1 1 44 44 VAL CB C 13 30.310 0.2 . 1 . . . . 51 V CB . 15828 1 430 . 1 1 44 44 VAL CG1 C 13 20.575 0.2 . 1 . . . . 51 V CG1 . 15828 1 431 . 1 1 44 44 VAL CG2 C 13 21.200 0.2 . 1 . . . . 51 V CG2 . 15828 1 432 . 1 1 44 44 VAL N N 15 124.560 0.05 . 1 . . . . 51 V N . 15828 1 433 . 1 1 45 45 PHE H H 1 8.270 0.04 . 1 . . . . 52 F HN . 15828 1 434 . 1 1 45 45 PHE HA H 1 4.140 0.04 . 1 . . . . 52 F HA . 15828 1 435 . 1 1 45 45 PHE HB2 H 1 1.121 0.04 . 2 . . . . 52 F HB1 . 15828 1 436 . 1 1 45 45 PHE HB3 H 1 2.162 0.04 . 2 . . . . 52 F HB2 . 15828 1 437 . 1 1 45 45 PHE HD1 H 1 7.030 0.04 . 3 . . . . 52 F HD1 . 15828 1 438 . 1 1 45 45 PHE HE1 H 1 7.393 0.04 . 3 . . . . 52 F HE1 . 15828 1 439 . 1 1 45 45 PHE CA C 13 57.740 0.2 . 1 . . . . 52 F CA . 15828 1 440 . 1 1 45 45 PHE CB C 13 41.220 0.2 . 1 . . . . 52 F CB . 15828 1 441 . 1 1 45 45 PHE CD1 C 13 132.260 0.2 . 3 . . . . 52 F CD1 . 15828 1 442 . 1 1 45 45 PHE CE1 C 13 131.947 0.2 . 3 . . . . 52 F CE1 . 15828 1 443 . 1 1 45 45 PHE N N 15 126.760 0.05 . 1 . . . . 52 F N . 15828 1 444 . 1 1 46 46 LYS H H 1 8.550 0.04 . 1 . . . . 53 K HN . 15828 1 445 . 1 1 46 46 LYS HA H 1 4.577 0.04 . 1 . . . . 53 K HA . 15828 1 446 . 1 1 46 46 LYS HB2 H 1 1.482 0.04 . 2 . . . . 53 K HB2 . 15828 1 447 . 1 1 46 46 LYS CA C 13 54.220 0.2 . 1 . . . . 53 K CA . 15828 1 448 . 1 1 46 46 LYS CB C 13 34.820 0.2 . 1 . . . . 53 K CB . 15828 1 449 . 1 1 46 46 LYS N N 15 117.510 0.05 . 1 . . . . 53 K N . 15828 1 450 . 1 1 47 47 CYS H H 1 9.180 0.04 . 1 . . . . 54 C HN . 15828 1 451 . 1 1 47 47 CYS CA C 13 57.480 0.2 . 1 . . . . 54 C CA . 15828 1 452 . 1 1 47 47 CYS CB C 13 33.420 0.2 . 1 . . . . 54 C CB . 15828 1 453 . 1 1 47 47 CYS N N 15 132.190 0.05 . 1 . . . . 54 C N . 15828 1 454 . 1 1 48 48 PRO HA H 1 4.429 0.04 . 1 . . . . 55 P HA . 15828 1 455 . 1 1 48 48 PRO HB2 H 1 1.975 0.04 . 2 . . . . 55 P HB1 . 15828 1 456 . 1 1 48 48 PRO HB3 H 1 2.368 0.04 . 2 . . . . 55 P HB2 . 15828 1 457 . 1 1 48 48 PRO CA C 13 63.782 0.2 . 1 . . . . 55 P CA . 15828 1 458 . 1 1 48 48 PRO CB C 13 32.366 0.2 . 1 . . . . 55 P CB . 15828 1 459 . 1 1 49 49 VAL H H 1 9.540 0.04 . 1 . . . . 56 V HN . 15828 1 460 . 1 1 49 49 VAL HA H 1 3.891 0.04 . 1 . . . . 56 V HA . 15828 1 461 . 1 1 49 49 VAL HB H 1 1.915 0.04 . 1 . . . . 56 V HB . 15828 1 462 . 1 1 49 49 VAL HG21 H 1 0.814 0.04 . 2 . . . . 56 V HG21 . 15828 1 463 . 1 1 49 49 VAL HG22 H 1 0.814 0.04 . 2 . . . . 56 V HG21 . 15828 1 464 . 1 1 49 49 VAL HG23 H 1 0.814 0.04 . 2 . . . . 56 V HG21 . 15828 1 465 . 1 1 49 49 VAL CA C 13 65.240 0.2 . 1 . . . . 56 V CA . 15828 1 466 . 1 1 49 49 VAL CB C 13 32.680 0.2 . 1 . . . . 56 V CB . 15828 1 467 . 1 1 49 49 VAL CG2 C 13 21.200 0.2 . 1 . . . . 56 V CG2 . 15828 1 468 . 1 1 49 49 VAL N N 15 123.190 0.05 . 1 . . . . 56 V N . 15828 1 469 . 1 1 50 50 CYS H H 1 9.730 0.04 . 1 . . . . 57 C HN . 15828 1 470 . 1 1 50 50 CYS HA H 1 4.781 0.04 . 1 . . . . 57 C HA . 15828 1 471 . 1 1 50 50 CYS HB2 H 1 2.735 0.04 . 2 . . . . 57 C HB1 . 15828 1 472 . 1 1 50 50 CYS HB3 H 1 3.250 0.04 . 2 . . . . 57 C HB2 . 15828 1 473 . 1 1 50 50 CYS CA C 13 59.040 0.2 . 1 . . . . 57 C CA . 15828 1 474 . 1 1 50 50 CYS CB C 13 32.290 0.2 . 1 . . . . 57 C CB . 15828 1 475 . 1 1 50 50 CYS N N 15 122.450 0.05 . 1 . . . . 57 C N . 15828 1 476 . 1 1 51 51 GLY H H 1 7.750 0.04 . 1 . . . . 58 G HN . 15828 1 477 . 1 1 51 51 GLY HA2 H 1 3.813 0.04 . 2 . . . . 58 G HA1 . 15828 1 478 . 1 1 51 51 GLY HA3 H 1 4.080 0.04 . 2 . . . . 58 G HA2 . 15828 1 479 . 1 1 51 51 GLY CA C 13 46.160 0.2 . 1 . . . . 58 G CA . 15828 1 480 . 1 1 51 51 GLY N N 15 111.830 0.05 . 1 . . . . 58 G N . 15828 1 481 . 1 1 52 52 GLU H H 1 8.480 0.04 . 1 . . . . 59 E HN . 15828 1 482 . 1 1 52 52 GLU HA H 1 4.403 0.04 . 1 . . . . 59 E HA . 15828 1 483 . 1 1 52 52 GLU HB2 H 1 2.105 0.04 . 2 . . . . 59 E HB2 . 15828 1 484 . 1 1 52 52 GLU CA C 13 56.100 0.2 . 1 . . . . 59 E CA . 15828 1 485 . 1 1 52 52 GLU CB C 13 30.760 0.2 . 1 . . . . 59 E CB . 15828 1 486 . 1 1 52 52 GLU N N 15 121.270 0.05 . 1 . . . . 59 E N . 15828 1 487 . 1 1 53 53 GLU H H 1 8.280 0.04 . 1 . . . . 60 E HN . 15828 1 488 . 1 1 53 53 GLU HA H 1 5.254 0.04 . 1 . . . . 60 E HA . 15828 1 489 . 1 1 53 53 GLU HB2 H 1 1.541 0.04 . 2 . . . . 60 E HB1 . 15828 1 490 . 1 1 53 53 GLU HB3 H 1 1.650 0.04 . 2 . . . . 60 E HB2 . 15828 1 491 . 1 1 53 53 GLU HG2 H 1 1.825 0.04 . 2 . . . . 60 E HG1 . 15828 1 492 . 1 1 53 53 GLU HG3 H 1 2.154 0.04 . 2 . . . . 60 E HG2 . 15828 1 493 . 1 1 53 53 GLU CA C 13 54.400 0.2 . 1 . . . . 60 E CA . 15828 1 494 . 1 1 53 53 GLU CB C 13 31.690 0.2 . 1 . . . . 60 E CB . 15828 1 495 . 1 1 53 53 GLU CG C 13 36.994 0.2 . 1 . . . . 60 E CG . 15828 1 496 . 1 1 53 53 GLU N N 15 118.400 0.05 . 1 . . . . 60 E N . 15828 1 497 . 1 1 54 54 PHE H H 1 8.420 0.04 . 1 . . . . 61 F HN . 15828 1 498 . 1 1 54 54 PHE HA H 1 4.849 0.04 . 1 . . . . 61 F HA . 15828 1 499 . 1 1 54 54 PHE HB2 H 1 2.976 0.04 . 2 . . . . 61 F HB2 . 15828 1 500 . 1 1 54 54 PHE HD1 H 1 6.855 0.04 . 3 . . . . 61 F HD1 . 15828 1 501 . 1 1 54 54 PHE HE1 H 1 6.739 0.04 . 3 . . . . 61 F HE1 . 15828 1 502 . 1 1 54 54 PHE HZ H 1 6.542 0.04 . 1 . . . . 61 F HZ . 15828 1 503 . 1 1 54 54 PHE CA C 13 55.370 0.2 . 1 . . . . 61 F CA . 15828 1 504 . 1 1 54 54 PHE CB C 13 40.960 0.2 . 1 . . . . 61 F CB . 15828 1 505 . 1 1 54 54 PHE CD1 C 13 133.420 0.2 . 3 . . . . 61 F CD1 . 15828 1 506 . 1 1 54 54 PHE CE1 C 13 129.670 0.2 . 3 . . . . 61 F CE1 . 15828 1 507 . 1 1 54 54 PHE CZ C 13 127.790 0.2 . 1 . . . . 61 F CZ . 15828 1 508 . 1 1 54 54 PHE N N 15 115.570 0.05 . 1 . . . . 61 F N . 15828 1 509 . 1 1 55 55 TYR H H 1 8.980 0.04 . 1 . . . . 62 Y HN . 15828 1 510 . 1 1 55 55 TYR HA H 1 5.208 0.04 . 1 . . . . 62 Y HA . 15828 1 511 . 1 1 55 55 TYR HB2 H 1 3.005 0.04 . 2 . . . . 62 Y HB1 . 15828 1 512 . 1 1 55 55 TYR HB3 H 1 3.278 0.04 . 2 . . . . 62 Y HB2 . 15828 1 513 . 1 1 55 55 TYR HD1 H 1 7.152 0.04 . 3 . . . . 62 Y HD1 . 15828 1 514 . 1 1 55 55 TYR HE1 H 1 6.770 0.04 . 3 . . . . 62 Y HE1 . 15828 1 515 . 1 1 55 55 TYR CA C 13 58.160 0.2 . 1 . . . . 62 Y CA . 15828 1 516 . 1 1 55 55 TYR CB C 13 40.320 0.2 . 1 . . . . 62 Y CB . 15828 1 517 . 1 1 55 55 TYR CD1 C 13 132.950 0.2 . 3 . . . . 62 Y CD1 . 15828 1 518 . 1 1 55 55 TYR CE1 C 13 118.420 0.2 . 3 . . . . 62 Y CE1 . 15828 1 519 . 1 1 55 55 TYR N N 15 118.690 0.05 . 1 . . . . 62 Y N . 15828 1 520 . 1 1 56 56 GLY H H 1 9.740 0.04 . 1 . . . . 63 G HN . 15828 1 521 . 1 1 56 56 GLY HA2 H 1 4.076 0.04 . 2 . . . . 63 G HA1 . 15828 1 522 . 1 1 56 56 GLY HA3 H 1 5.361 0.04 . 2 . . . . 63 G HA2 . 15828 1 523 . 1 1 56 56 GLY CA C 13 48.310 0.2 . 1 . . . . 63 G CA . 15828 1 524 . 1 1 56 56 GLY N N 15 111.970 0.05 . 1 . . . . 63 G N . 15828 1 525 . 1 1 57 57 LYS H H 1 7.950 0.04 . 1 . . . . 64 K HN . 15828 1 526 . 1 1 57 57 LYS HA H 1 4.400 0.04 . 1 . . . . 64 K HA . 15828 1 527 . 1 1 57 57 LYS HB2 H 1 2.128 0.04 . 2 . . . . 64 K HB1 . 15828 1 528 . 1 1 57 57 LYS HB3 H 1 1.941 0.04 . 2 . . . . 64 K HB2 . 15828 1 529 . 1 1 57 57 LYS CA C 13 57.750 0.2 . 1 . . . . 64 K CA . 15828 1 530 . 1 1 57 57 LYS CB C 13 31.740 0.2 . 1 . . . . 64 K CB . 15828 1 531 . 1 1 57 57 LYS N N 15 118.770 0.05 . 1 . . . . 64 K N . 15828 1 532 . 1 1 58 58 THR H H 1 8.040 0.04 . 1 . . . . 65 T HN . 15828 1 533 . 1 1 58 58 THR HA H 1 4.288 0.04 . 1 . . . . 65 T HA . 15828 1 534 . 1 1 58 58 THR HB H 1 4.288 0.04 . 1 . . . . 65 T HB . 15828 1 535 . 1 1 58 58 THR HG21 H 1 1.422 0.04 . 1 . . . . 65 T HG21 . 15828 1 536 . 1 1 58 58 THR HG22 H 1 1.422 0.04 . 1 . . . . 65 T HG21 . 15828 1 537 . 1 1 58 58 THR HG23 H 1 1.422 0.04 . 1 . . . . 65 T HG21 . 15828 1 538 . 1 1 58 58 THR CA C 13 63.200 0.2 . 1 . . . . 65 T CA . 15828 1 539 . 1 1 58 58 THR CB C 13 69.600 0.2 . 1 . . . . 65 T CB . 15828 1 540 . 1 1 58 58 THR CG2 C 13 22.450 0.2 . 1 . . . . 65 T CG2 . 15828 1 541 . 1 1 58 58 THR N N 15 109.800 0.05 . 1 . . . . 65 T N . 15828 1 542 . 1 1 59 59 LEU H H 1 7.780 0.04 . 1 . . . . 66 L HN . 15828 1 543 . 1 1 59 59 LEU CA C 13 52.550 0.2 . 1 . . . . 66 L CA . 15828 1 544 . 1 1 59 59 LEU CB C 13 40.550 0.2 . 1 . . . . 66 L CB . 15828 1 545 . 1 1 59 59 LEU N N 15 123.570 0.05 . 1 . . . . 66 L N . 15828 1 546 . 1 1 61 61 ARG HA H 1 4.009 0.04 . 1 . . . . 68 R HA . 15828 1 547 . 1 1 61 61 ARG HB2 H 1 1.759 0.04 . 2 . . . . 68 R HB1 . 15828 1 548 . 1 1 61 61 ARG HB3 H 1 2.058 0.04 . 2 . . . . 68 R HB2 . 15828 1 549 . 1 1 61 61 ARG CA C 13 59.473 0.2 . 1 . . . . 68 R CA . 15828 1 550 . 1 1 61 61 ARG CB C 13 30.010 0.2 . 1 . . . . 68 R CB . 15828 1 551 . 1 1 61 61 ARG CG C 13 27.828 0.2 . 1 . . . . 68 R CG . 15828 1 552 . 1 1 62 62 ARG H H 1 8.910 0.04 . 1 . . . . 69 R HN . 15828 1 553 . 1 1 62 62 ARG HA H 1 4.210 0.04 . 1 . . . . 69 R HA . 15828 1 554 . 1 1 62 62 ARG HB2 H 1 1.713 0.04 . 2 . . . . 69 R HB1 . 15828 1 555 . 1 1 62 62 ARG HB3 H 1 1.859 0.04 . 2 . . . . 69 R HB2 . 15828 1 556 . 1 1 62 62 ARG CA C 13 58.310 0.2 . 1 . . . . 69 R CA . 15828 1 557 . 1 1 62 62 ARG CB C 13 29.500 0.2 . 1 . . . . 69 R CB . 15828 1 558 . 1 1 62 62 ARG N N 15 115.110 0.05 . 1 . . . . 69 R N . 15828 1 559 . 1 1 63 63 GLU H H 1 7.220 0.04 . 1 . . . . 70 E HN . 15828 1 560 . 1 1 63 63 GLU HA H 1 4.056 0.04 . 1 . . . . 70 E HA . 15828 1 561 . 1 1 63 63 GLU HB2 H 1 2.301 0.04 . 2 . . . . 70 E HB2 . 15828 1 562 . 1 1 63 63 GLU CA C 13 58.550 0.2 . 1 . . . . 70 E CA . 15828 1 563 . 1 1 63 63 GLU CB C 13 29.690 0.2 . 1 . . . . 70 E CB . 15828 1 564 . 1 1 63 63 GLU N N 15 116.920 0.05 . 1 . . . . 70 E N . 15828 1 565 . 1 1 64 64 ALA H H 1 7.530 0.04 . 1 . . . . 71 A HN . 15828 1 566 . 1 1 64 64 ALA HA H 1 3.367 0.04 . 1 . . . . 71 A HA . 15828 1 567 . 1 1 64 64 ALA HB1 H 1 1.448 0.04 . 1 . . . . 71 A HB1 . 15828 1 568 . 1 1 64 64 ALA HB2 H 1 1.448 0.04 . 1 . . . . 71 A HB1 . 15828 1 569 . 1 1 64 64 ALA HB3 H 1 1.448 0.04 . 1 . . . . 71 A HB1 . 15828 1 570 . 1 1 64 64 ALA CA C 13 54.850 0.2 . 1 . . . . 71 A CA . 15828 1 571 . 1 1 64 64 ALA CB C 13 17.760 0.2 . 1 . . . . 71 A CB . 15828 1 572 . 1 1 64 64 ALA N N 15 122.950 0.05 . 1 . . . . 71 A N . 15828 1 573 . 1 1 65 65 GLU H H 1 8.540 0.04 . 1 . . . . 72 E HN . 15828 1 574 . 1 1 65 65 GLU HA H 1 3.797 0.04 . 1 . . . . 72 E HA . 15828 1 575 . 1 1 65 65 GLU HB2 H 1 2.084 0.04 . 2 . . . . 72 E HB2 . 15828 1 576 . 1 1 65 65 GLU CA C 13 60.000 0.2 . 1 . . . . 72 E CA . 15828 1 577 . 1 1 65 65 GLU CB C 13 29.700 0.2 . 1 . . . . 72 E CB . 15828 1 578 . 1 1 65 65 GLU N N 15 117.190 0.05 . 1 . . . . 72 E N . 15828 1 579 . 1 1 66 66 LYS H H 1 7.360 0.04 . 1 . . . . 73 K HN . 15828 1 580 . 1 1 66 66 LYS HA H 1 4.036 0.04 . 1 . . . . 73 K HA . 15828 1 581 . 1 1 66 66 LYS HB2 H 1 1.827 0.04 . 2 . . . . 73 K HB2 . 15828 1 582 . 1 1 66 66 LYS CA C 13 58.290 0.2 . 1 . . . . 73 K CA . 15828 1 583 . 1 1 66 66 LYS CB C 13 31.260 0.2 . 1 . . . . 73 K CB . 15828 1 584 . 1 1 66 66 LYS N N 15 119.310 0.05 . 1 . . . . 73 K N . 15828 1 585 . 1 1 67 67 VAL H H 1 7.550 0.04 . 1 . . . . 74 V HN . 15828 1 586 . 1 1 67 67 VAL HA H 1 3.241 0.04 . 1 . . . . 74 V HA . 15828 1 587 . 1 1 67 67 VAL HB H 1 1.568 0.04 . 1 . . . . 74 V HB . 15828 1 588 . 1 1 67 67 VAL HG11 H 1 0.672 0.04 . 2 . . . . 74 V HG11 . 15828 1 589 . 1 1 67 67 VAL HG12 H 1 0.672 0.04 . 2 . . . . 74 V HG11 . 15828 1 590 . 1 1 67 67 VAL HG13 H 1 0.672 0.04 . 2 . . . . 74 V HG11 . 15828 1 591 . 1 1 67 67 VAL HG21 H 1 0.068 0.04 . 2 . . . . 74 V HG21 . 15828 1 592 . 1 1 67 67 VAL HG22 H 1 0.068 0.04 . 2 . . . . 74 V HG21 . 15828 1 593 . 1 1 67 67 VAL HG23 H 1 0.068 0.04 . 2 . . . . 74 V HG21 . 15828 1 594 . 1 1 67 67 VAL CA C 13 66.470 0.2 . 1 . . . . 74 V CA . 15828 1 595 . 1 1 67 67 VAL CB C 13 30.690 0.2 . 1 . . . . 74 V CB . 15828 1 596 . 1 1 67 67 VAL CG1 C 13 20.575 0.2 . 1 . . . . 74 V CG1 . 15828 1 597 . 1 1 67 67 VAL CG2 C 13 21.825 0.2 . 1 . . . . 74 V CG2 . 15828 1 598 . 1 1 67 67 VAL N N 15 119.760 0.05 . 1 . . . . 74 V N . 15828 1 599 . 1 1 68 68 PHE H H 1 7.960 0.04 . 1 . . . . 75 F HN . 15828 1 600 . 1 1 68 68 PHE HA H 1 3.151 0.04 . 1 . . . . 75 F HA . 15828 1 601 . 1 1 68 68 PHE HB2 H 1 2.988 0.04 . 2 . . . . 75 F HB2 . 15828 1 602 . 1 1 68 68 PHE CA C 13 62.120 0.2 . 1 . . . . 75 F CA . 15828 1 603 . 1 1 68 68 PHE CB C 13 37.540 0.2 . 1 . . . . 75 F CB . 15828 1 604 . 1 1 68 68 PHE N N 15 119.780 0.05 . 1 . . . . 75 F N . 15828 1 605 . 1 1 69 69 GLU H H 1 7.570 0.04 . 1 . . . . 76 E HN . 15828 1 606 . 1 1 69 69 GLU HA H 1 3.602 0.04 . 1 . . . . 76 E HA . 15828 1 607 . 1 1 69 69 GLU HB2 H 1 2.138 0.04 . 2 . . . . 76 E HB1 . 15828 1 608 . 1 1 69 69 GLU HB3 H 1 2.068 0.04 . 2 . . . . 76 E HB2 . 15828 1 609 . 1 1 69 69 GLU HG2 H 1 2.256 0.04 . 2 . . . . 76 E HG1 . 15828 1 610 . 1 1 69 69 GLU HG3 H 1 2.612 0.04 . 2 . . . . 76 E HG2 . 15828 1 611 . 1 1 69 69 GLU CA C 13 59.060 0.2 . 1 . . . . 76 E CA . 15828 1 612 . 1 1 69 69 GLU CB C 13 28.950 0.2 . 1 . . . . 76 E CB . 15828 1 613 . 1 1 69 69 GLU CG C 13 36.270 0.2 . 1 . . . . 76 E CG . 15828 1 614 . 1 1 69 69 GLU N N 15 118.210 0.05 . 1 . . . . 76 E N . 15828 1 615 . 1 1 70 70 LEU H H 1 7.840 0.04 . 1 . . . . 77 L HN . 15828 1 616 . 1 1 70 70 LEU HA H 1 3.972 0.04 . 1 . . . . 77 L HA . 15828 1 617 . 1 1 70 70 LEU HB2 H 1 1.353 0.04 . 2 . . . . 77 L HB1 . 15828 1 618 . 1 1 70 70 LEU HB3 H 1 1.735 0.04 . 2 . . . . 77 L HB2 . 15828 1 619 . 1 1 70 70 LEU HD11 H 1 0.761 0.04 . 2 . . . . 77 L HD11 . 15828 1 620 . 1 1 70 70 LEU HD12 H 1 0.761 0.04 . 2 . . . . 77 L HD11 . 15828 1 621 . 1 1 70 70 LEU HD13 H 1 0.761 0.04 . 2 . . . . 77 L HD11 . 15828 1 622 . 1 1 70 70 LEU HD21 H 1 0.507 0.04 . 2 . . . . 77 L HD21 . 15828 1 623 . 1 1 70 70 LEU HD22 H 1 0.507 0.04 . 2 . . . . 77 L HD21 . 15828 1 624 . 1 1 70 70 LEU HD23 H 1 0.507 0.04 . 2 . . . . 77 L HD21 . 15828 1 625 . 1 1 70 70 LEU HG H 1 1.670 0.04 . 1 . . . . 77 L HG . 15828 1 626 . 1 1 70 70 LEU CA C 13 57.490 0.2 . 1 . . . . 77 L CA . 15828 1 627 . 1 1 70 70 LEU CB C 13 42.080 0.2 . 1 . . . . 77 L CB . 15828 1 628 . 1 1 70 70 LEU CD1 C 13 22.450 0.2 . 1 . . . . 77 L CD1 . 15828 1 629 . 1 1 70 70 LEU CD2 C 13 25.576 0.2 . 1 . . . . 77 L CD2 . 15828 1 630 . 1 1 70 70 LEU N N 15 119.620 0.05 . 1 . . . . 77 L N . 15828 1 631 . 1 1 71 71 LEU H H 1 7.990 0.04 . 1 . . . . 78 L HN . 15828 1 632 . 1 1 71 71 LEU HA H 1 3.783 0.04 . 1 . . . . 78 L HA . 15828 1 633 . 1 1 71 71 LEU HB2 H 1 0.991 0.04 . 2 . . . . 78 L HB1 . 15828 1 634 . 1 1 71 71 LEU HB3 H 1 1.348 0.04 . 2 . . . . 78 L HB2 . 15828 1 635 . 1 1 71 71 LEU HD11 H 1 0.447 0.04 . 2 . . . . 78 L HD11 . 15828 1 636 . 1 1 71 71 LEU HD12 H 1 0.447 0.04 . 2 . . . . 78 L HD11 . 15828 1 637 . 1 1 71 71 LEU HD13 H 1 0.447 0.04 . 2 . . . . 78 L HD11 . 15828 1 638 . 1 1 71 71 LEU HD21 H 1 0.600 0.04 . 2 . . . . 78 L HD21 . 15828 1 639 . 1 1 71 71 LEU HD22 H 1 0.600 0.04 . 2 . . . . 78 L HD21 . 15828 1 640 . 1 1 71 71 LEU HD23 H 1 0.600 0.04 . 2 . . . . 78 L HD21 . 15828 1 641 . 1 1 71 71 LEU HG H 1 1.583 0.04 . 1 . . . . 78 L HG . 15828 1 642 . 1 1 71 71 LEU CA C 13 56.580 0.2 . 1 . . . . 78 L CA . 15828 1 643 . 1 1 71 71 LEU CB C 13 41.800 0.2 . 1 . . . . 78 L CB . 15828 1 644 . 1 1 71 71 LEU CD1 C 13 26.201 0.2 . 1 . . . . 78 L CD1 . 15828 1 645 . 1 1 71 71 LEU CD2 C 13 23.076 0.2 . 1 . . . . 78 L CD2 . 15828 1 646 . 1 1 71 71 LEU N N 15 117.520 0.05 . 1 . . . . 78 L N . 15828 1 647 . 1 1 72 72 ASN H H 1 7.170 0.04 . 1 . . . . 79 N HN . 15828 1 648 . 1 1 72 72 ASN HA H 1 4.258 0.04 . 1 . . . . 79 N HA . 15828 1 649 . 1 1 72 72 ASN HB2 H 1 1.847 0.04 . 2 . . . . 79 N HB1 . 15828 1 650 . 1 1 72 72 ASN HB3 H 1 2.349 0.04 . 2 . . . . 79 N HB2 . 15828 1 651 . 1 1 72 72 ASN CA C 13 54.450 0.2 . 1 . . . . 79 N CA . 15828 1 652 . 1 1 72 72 ASN CB C 13 40.020 0.2 . 1 . . . . 79 N CB . 15828 1 653 . 1 1 72 72 ASN N N 15 115.270 0.05 . 1 . . . . 79 N N . 15828 1 654 . 1 1 73 73 ASP H H 1 7.590 0.04 . 1 . . . . 80 D HN . 15828 1 655 . 1 1 73 73 ASP HA H 1 4.515 0.04 . 1 . . . . 80 D HA . 15828 1 656 . 1 1 73 73 ASP HB2 H 1 2.478 0.04 . 2 . . . . 80 D HB1 . 15828 1 657 . 1 1 73 73 ASP HB3 H 1 2.522 0.04 . 2 . . . . 80 D HB2 . 15828 1 658 . 1 1 73 73 ASP CA C 13 54.590 0.2 . 1 . . . . 80 D CA . 15828 1 659 . 1 1 73 73 ASP CB C 13 41.860 0.2 . 1 . . . . 80 D CB . 15828 1 660 . 1 1 73 73 ASP N N 15 119.820 0.05 . 1 . . . . 80 D N . 15828 1 661 . 1 1 74 74 PHE H H 1 7.870 0.04 . 1 . . . . 81 F HN . 15828 1 662 . 1 1 74 74 PHE HA H 1 4.554 0.04 . 1 . . . . 81 F HA . 15828 1 663 . 1 1 74 74 PHE HB2 H 1 3.082 0.04 . 2 . . . . 81 F HB2 . 15828 1 664 . 1 1 74 74 PHE HD1 H 1 7.195 0.04 . 3 . . . . 81 F HD1 . 15828 1 665 . 1 1 74 74 PHE CA C 13 57.530 0.2 . 1 . . . . 81 F CA . 15828 1 666 . 1 1 74 74 PHE CB C 13 38.270 0.2 . 1 . . . . 81 F CB . 15828 1 667 . 1 1 74 74 PHE CD1 C 13 131.541 0.2 . 3 . . . . 81 F CD1 . 15828 1 668 . 1 1 74 74 PHE N N 15 119.280 0.05 . 1 . . . . 81 F N . 15828 1 669 . 1 1 75 75 LYS H H 1 8.290 0.04 . 1 . . . . 82 K HN . 15828 1 670 . 1 1 75 75 LYS HA H 1 4.149 0.04 . 1 . . . . 82 K HA . 15828 1 671 . 1 1 75 75 LYS HB2 H 1 1.731 0.04 . 2 . . . . 82 K HB2 . 15828 1 672 . 1 1 75 75 LYS CA C 13 57.080 0.2 . 1 . . . . 82 K CA . 15828 1 673 . 1 1 75 75 LYS CB C 13 31.980 0.2 . 1 . . . . 82 K CB . 15828 1 674 . 1 1 75 75 LYS N N 15 122.250 0.05 . 1 . . . . 82 K N . 15828 1 675 . 1 1 76 76 GLY H H 1 8.080 0.04 . 1 . . . . 83 G HN . 15828 1 676 . 1 1 76 76 GLY HA2 H 1 3.940 0.04 . 2 . . . . 83 G HA1 . 15828 1 677 . 1 1 76 76 GLY HA3 H 1 3.760 0.04 . 2 . . . . 83 G HA2 . 15828 1 678 . 1 1 76 76 GLY CA C 13 44.910 0.2 . 1 . . . . 83 G CA . 15828 1 679 . 1 1 76 76 GLY N N 15 108.480 0.05 . 1 . . . . 83 G N . 15828 1 680 . 1 1 77 77 GLY H H 1 8.170 0.04 . 1 . . . . 84 G HN . 15828 1 681 . 1 1 77 77 GLY HA2 H 1 3.889 0.04 . 2 . . . . 84 G HA1 . 15828 1 682 . 1 1 77 77 GLY HA3 H 1 3.889 0.04 . 2 . . . . 84 G HA2 . 15828 1 683 . 1 1 77 77 GLY CA C 13 45.750 0.2 . 1 . . . . 84 G CA . 15828 1 684 . 1 1 77 77 GLY N N 15 107.710 0.05 . 1 . . . . 84 G N . 15828 1 685 . 1 1 78 78 ILE H H 1 7.800 0.04 . 1 . . . . 85 I HN . 15828 1 686 . 1 1 78 78 ILE HA H 1 3.939 0.04 . 1 . . . . 85 I HA . 15828 1 687 . 1 1 78 78 ILE HB H 1 1.072 0.04 . 1 . . . . 85 I HB . 15828 1 688 . 1 1 78 78 ILE HD11 H 1 0.660 0.04 . 1 . . . . 85 I HD11 . 15828 1 689 . 1 1 78 78 ILE HD12 H 1 0.660 0.04 . 1 . . . . 85 I HD11 . 15828 1 690 . 1 1 78 78 ILE HD13 H 1 0.660 0.04 . 1 . . . . 85 I HD11 . 15828 1 691 . 1 1 78 78 ILE HG12 H 1 1.404 0.04 . 1 . . . . 85 I HG12 . 15828 1 692 . 1 1 78 78 ILE HG21 H 1 -0.753 0.04 . 2 . . . . 85 I HG21 . 15828 1 693 . 1 1 78 78 ILE HG22 H 1 -0.753 0.04 . 2 . . . . 85 I HG21 . 15828 1 694 . 1 1 78 78 ILE HG23 H 1 -0.753 0.04 . 2 . . . . 85 I HG21 . 15828 1 695 . 1 1 78 78 ILE CA C 13 61.170 0.2 . 1 . . . . 85 I CA . 15828 1 696 . 1 1 78 78 ILE CB C 13 39.360 0.2 . 1 . . . . 85 I CB . 15828 1 697 . 1 1 78 78 ILE CD1 C 13 13.699 0.2 . 1 . . . . 85 I CD1 . 15828 1 698 . 1 1 78 78 ILE CG1 C 13 27.451 0.2 . 2 . . . . 85 I CG1 . 15828 1 699 . 1 1 78 78 ILE CG2 C 13 15.574 0.2 . 1 . . . . 85 I CG2 . 15828 1 700 . 1 1 78 78 ILE N N 15 118.980 0.05 . 1 . . . . 85 I N . 15828 1 701 . 1 1 79 79 ASP H H 1 8.580 0.04 . 1 . . . . 86 D HN . 15828 1 702 . 1 1 79 79 ASP HA H 1 4.687 0.04 . 1 . . . . 86 D HA . 15828 1 703 . 1 1 79 79 ASP HB2 H 1 2.498 0.04 . 2 . . . . 86 D HB1 . 15828 1 704 . 1 1 79 79 ASP HB3 H 1 2.807 0.04 . 2 . . . . 86 D HB2 . 15828 1 705 . 1 1 79 79 ASP CA C 13 51.470 0.2 . 1 . . . . 86 D CA . 15828 1 706 . 1 1 79 79 ASP CB C 13 40.480 0.2 . 1 . . . . 86 D CB . 15828 1 707 . 1 1 79 79 ASP N N 15 126.510 0.05 . 1 . . . . 86 D N . 15828 1 708 . 1 1 80 80 TRP H H 1 8.200 0.04 . 1 . . . . 87 W HN . 15828 1 709 . 1 1 80 80 TRP HA H 1 4.077 0.04 . 1 . . . . 87 W HA . 15828 1 710 . 1 1 80 80 TRP HB2 H 1 3.064 0.04 . 2 . . . . 87 W HB1 . 15828 1 711 . 1 1 80 80 TRP HB3 H 1 3.476 0.04 . 2 . . . . 87 W HB2 . 15828 1 712 . 1 1 80 80 TRP HE1 H 1 10.151 0.04 . 3 . . . . 87 W HE1 . 15828 1 713 . 1 1 80 80 TRP HE3 H 1 7.703 0.04 . 3 . . . . 87 W HE3 . 15828 1 714 . 1 1 80 80 TRP HH2 H 1 7.019 0.04 . 1 . . . . 87 W HH2 . 15828 1 715 . 1 1 80 80 TRP HZ2 H 1 7.337 0.04 . 3 . . . . 87 W HZ2 . 15828 1 716 . 1 1 80 80 TRP HZ3 H 1 7.310 0.04 . 3 . . . . 87 W HZ3 . 15828 1 717 . 1 1 80 80 TRP CA C 13 59.240 0.2 . 1 . . . . 87 W CA . 15828 1 718 . 1 1 80 80 TRP CB C 13 29.290 0.2 . 1 . . . . 87 W CB . 15828 1 719 . 1 1 80 80 TRP CD1 C 13 127.791 0.04 . 1 . . . . 87 W HD1 . 15828 1 720 . 1 1 80 80 TRP CE3 C 13 120.300 0.2 . 3 . . . . 87 W CE3 . 15828 1 721 . 1 1 80 80 TRP CH2 C 13 123.570 0.2 . 1 . . . . 87 W CH2 . 15828 1 722 . 1 1 80 80 TRP CZ2 C 13 114.200 0.2 . 3 . . . . 87 W CZ2 . 15828 1 723 . 1 1 80 80 TRP CZ3 C 13 121.700 0.2 . 3 . . . . 87 W CZ3 . 15828 1 724 . 1 1 80 80 TRP N N 15 125.250 0.05 . 1 . . . . 87 W N . 15828 1 725 . 1 1 80 80 TRP NE1 N 15 129.375 0.05 . 1 . . . . 87 W NE1 . 15828 1 726 . 1 1 81 81 GLU H H 1 8.320 0.04 . 1 . . . . 88 E HN . 15828 1 727 . 1 1 81 81 GLU HA H 1 4.154 0.04 . 1 . . . . 88 E HA . 15828 1 728 . 1 1 81 81 GLU HB2 H 1 2.044 0.04 . 2 . . . . 88 E HB1 . 15828 1 729 . 1 1 81 81 GLU HB3 H 1 2.044 0.04 . 2 . . . . 88 E HB2 . 15828 1 730 . 1 1 81 81 GLU CA C 13 58.870 0.2 . 1 . . . . 88 E CA . 15828 1 731 . 1 1 81 81 GLU CB C 13 29.610 0.2 . 1 . . . . 88 E CB . 15828 1 732 . 1 1 81 81 GLU CG C 13 36.250 0.2 . 1 . . . . 88 E CG . 15828 1 733 . 1 1 81 81 GLU N N 15 118.860 0.05 . 1 . . . . 88 E N . 15828 1 734 . 1 1 82 82 ASN H H 1 7.740 0.04 . 1 . . . . 89 N HN . 15828 1 735 . 1 1 82 82 ASN HA H 1 4.678 0.04 . 1 . . . . 89 N HA . 15828 1 736 . 1 1 82 82 ASN HB2 H 1 2.260 0.04 . 2 . . . . 89 N HB1 . 15828 1 737 . 1 1 82 82 ASN HB3 H 1 2.632 0.04 . 2 . . . . 89 N HB2 . 15828 1 738 . 1 1 82 82 ASN CA C 13 52.880 0.2 . 1 . . . . 89 N CA . 15828 1 739 . 1 1 82 82 ASN CB C 13 38.970 0.2 . 1 . . . . 89 N CB . 15828 1 740 . 1 1 82 82 ASN N N 15 113.970 0.05 . 1 . . . . 89 N N . 15828 1 741 . 1 1 83 83 LYS H H 1 7.800 0.04 . 1 . . . . 90 K HN . 15828 1 742 . 1 1 83 83 LYS HA H 1 3.475 0.04 . 1 . . . . 90 K HA . 15828 1 743 . 1 1 83 83 LYS HB2 H 1 2.063 0.04 . 2 . . . . 90 K HB1 . 15828 1 744 . 1 1 83 83 LYS HB3 H 1 1.627 0.04 . 2 . . . . 90 K HB2 . 15828 1 745 . 1 1 83 83 LYS CA C 13 56.730 0.2 . 1 . . . . 90 K CA . 15828 1 746 . 1 1 83 83 LYS CB C 13 28.720 0.2 . 1 . . . . 90 K CB . 15828 1 747 . 1 1 83 83 LYS CG C 13 24.745 0.2 . 1 . . . . 90 K CG . 15828 1 748 . 1 1 83 83 LYS N N 15 117.730 0.05 . 1 . . . . 90 K N . 15828 1 749 . 1 1 84 84 ARG H H 1 7.520 0.04 . 1 . . . . 91 R HN . 15828 1 750 . 1 1 84 84 ARG HA H 1 4.845 0.04 . 1 . . . . 91 R HA . 15828 1 751 . 1 1 84 84 ARG CA C 13 52.790 0.2 . 1 . . . . 91 R CA . 15828 1 752 . 1 1 84 84 ARG CB C 13 33.820 0.2 . 1 . . . . 91 R CB . 15828 1 753 . 1 1 84 84 ARG N N 15 115.450 0.05 . 1 . . . . 91 R N . 15828 1 754 . 1 1 85 85 VAL H H 1 9.461 0.04 . 1 . . . . 92 V HN . 15828 1 755 . 1 1 85 85 VAL HA H 1 4.329 0.04 . 1 . . . . 92 V HA . 15828 1 756 . 1 1 85 85 VAL HB H 1 2.023 0.04 . 1 . . . . 92 V HB . 15828 1 757 . 1 1 85 85 VAL HG11 H 1 0.863 0.04 . 2 . . . . 92 V HG11 . 15828 1 758 . 1 1 85 85 VAL HG12 H 1 0.863 0.04 . 2 . . . . 92 V HG11 . 15828 1 759 . 1 1 85 85 VAL HG13 H 1 0.863 0.04 . 2 . . . . 92 V HG11 . 15828 1 760 . 1 1 85 85 VAL HG21 H 1 0.697 0.04 . 2 . . . . 92 V HG21 . 15828 1 761 . 1 1 85 85 VAL HG22 H 1 0.697 0.04 . 2 . . . . 92 V HG21 . 15828 1 762 . 1 1 85 85 VAL HG23 H 1 0.697 0.04 . 2 . . . . 92 V HG21 . 15828 1 763 . 1 1 85 85 VAL CA C 13 61.000 0.2 . 1 . . . . 92 V CA . 15828 1 764 . 1 1 85 85 VAL CB C 13 33.225 0.2 . 1 . . . . 92 V CB . 15828 1 765 . 1 1 85 85 VAL CG1 C 13 20.395 0.2 . 1 . . . . 92 V CG1 . 15828 1 766 . 1 1 85 85 VAL CG2 C 13 20.724 0.2 . 1 . . . . 92 V CG2 . 15828 1 767 . 1 1 85 85 VAL N N 15 124.073 0.05 . 1 . . . . 92 V N . 15828 1 768 . 1 1 86 86 LYS H H 1 8.560 0.04 . 1 . . . . 93 K HN . 15828 1 769 . 1 1 86 86 LYS HA H 1 4.567 0.04 . 1 . . . . 93 K HA . 15828 1 770 . 1 1 86 86 LYS HB2 H 1 1.709 0.04 . 2 . . . . 93 K HB1 . 15828 1 771 . 1 1 86 86 LYS HB3 H 1 1.665 0.04 . 2 . . . . 93 K HB2 . 15828 1 772 . 1 1 86 86 LYS HG2 H 1 1.310 0.04 . 2 . . . . 93 K HG2 . 15828 1 773 . 1 1 86 86 LYS CA C 13 54.610 0.2 . 1 . . . . 93 K CA . 15828 1 774 . 1 1 86 86 LYS CB C 13 34.470 0.2 . 1 . . . . 93 K CB . 15828 1 775 . 1 1 86 86 LYS CG C 13 24.309 0.2 . 1 . . . . 93 K CG . 15828 1 776 . 1 1 86 86 LYS N N 15 126.830 0.05 . 1 . . . . 93 K N . 15828 1 777 . 1 1 87 87 LEU H H 1 8.940 0.04 . 1 . . . . 94 L HN . 15828 1 778 . 1 1 87 87 LEU HA H 1 4.429 0.04 . 1 . . . . 94 L HA . 15828 1 779 . 1 1 87 87 LEU HB2 H 1 1.340 0.04 . 2 . . . . 94 L HB1 . 15828 1 780 . 1 1 87 87 LEU HB3 H 1 1.659 0.04 . 2 . . . . 94 L HB2 . 15828 1 781 . 1 1 87 87 LEU HD11 H 1 0.790 0.04 . 2 . . . . 94 L HD11 . 15828 1 782 . 1 1 87 87 LEU HD12 H 1 0.790 0.04 . 2 . . . . 94 L HD11 . 15828 1 783 . 1 1 87 87 LEU HD13 H 1 0.790 0.04 . 2 . . . . 94 L HD11 . 15828 1 784 . 1 1 87 87 LEU HD21 H 1 0.660 0.04 . 2 . . . . 94 L HD21 . 15828 1 785 . 1 1 87 87 LEU HD22 H 1 0.660 0.04 . 2 . . . . 94 L HD21 . 15828 1 786 . 1 1 87 87 LEU HD23 H 1 0.660 0.04 . 2 . . . . 94 L HD21 . 15828 1 787 . 1 1 87 87 LEU HG H 1 1.480 0.04 . 1 . . . . 94 L HG . 15828 1 788 . 1 1 87 87 LEU CA C 13 53.530 0.2 . 1 . . . . 94 L CA . 15828 1 789 . 1 1 87 87 LEU CB C 13 42.390 0.2 . 1 . . . . 94 L CB . 15828 1 790 . 1 1 87 87 LEU CD1 C 13 25.600 0.2 . 1 . . . . 94 L CD1 . 15828 1 791 . 1 1 87 87 LEU CD2 C 13 24.326 0.2 . 1 . . . . 94 L CD2 . 15828 1 792 . 1 1 87 87 LEU N N 15 123.260 0.05 . 1 . . . . 94 L N . 15828 1 793 . 1 1 88 88 LYS H H 1 7.710 0.04 . 1 . . . . 95 K HN . 15828 1 794 . 1 1 88 88 LYS HA H 1 3.897 0.04 . 1 . . . . 95 K HA . 15828 1 795 . 1 1 88 88 LYS HB2 H 1 1.548 0.04 . 2 . . . . 95 K HB1 . 15828 1 796 . 1 1 88 88 LYS HB3 H 1 1.656 0.04 . 2 . . . . 95 K HB2 . 15828 1 797 . 1 1 88 88 LYS CA C 13 57.530 0.2 . 1 . . . . 95 K CA . 15828 1 798 . 1 1 88 88 LYS CB C 13 33.570 0.2 . 1 . . . . 95 K CB . 15828 1 799 . 1 1 88 88 LYS N N 15 125.110 0.05 . 1 . . . . 95 K N . 15828 1 stop_ save_