data_19879 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19879 _Entry.Title ; NMR solution structure of a computational designed protein based on structure template 1cy5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-28 _Entry.Accession_date 2014-03-28 _Entry.Last_release_date 2014-10-27 _Entry.Original_release_date 2014-10-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Peng Xiong . . . 19879 2 Meng Wang . . . 19879 3 Jiahai Zhang . . . 19879 4 Quan Chen . . . 19879 5 Haiyan Liu . . . 19879 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 'not applicable' 'not applicable' . 19879 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha-helical Greek' . 19879 'protein design' . 19879 'protein evolution' . 19879 'Statistical energy Function' . 19879 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19879 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 214 19879 '15N chemical shifts' 57 19879 '1H chemical shifts' 442 19879 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 . . 2014-10-27 2014-03-28 original author . 19879 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MN4 'BMRB Entry Tracking System' 19879 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19879 _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 'Boost computational protein design with a comprehensive statistical energy function and an in vivo experimental approach' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _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 Peng Xiong . . . 19879 1 2 Meng Wang . . . 19879 1 3 Xiaoqun Zhou . . . 19879 1 4 Tongchuan Zhang . . . 19879 1 5 Jiahai Zhang . . . 19879 1 6 Quan Chen . . . 19879 1 7 Haiyan Liu . . . 19879 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19879 _Assembly.ID 1 _Assembly.Name 'a computational designed protein based on structure template 1cy5' _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 entity 1 $entity A . yes native no no . . . 19879 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19879 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; MTPEQREFLPEILAEIIANL DPTKILEELLRRGLLTPAEL QEVLDLKTPEEQAKKLIDFI LKLSPADVQARINVLRAHGY QALADKLNKYLTLE ; _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 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10745.617 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2MN4 . "Nmr Solution Structure Of A Computational Designed Protein Based On Structure Template 1cy5" . . . . . 100.00 106 100.00 100.00 4.83e-58 . . . . 19879 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 . 19879 1 2 . THR . 19879 1 3 . PRO . 19879 1 4 . GLU . 19879 1 5 . GLN . 19879 1 6 . ARG . 19879 1 7 . GLU . 19879 1 8 . PHE . 19879 1 9 . LEU . 19879 1 10 . PRO . 19879 1 11 . GLU . 19879 1 12 . ILE . 19879 1 13 . LEU . 19879 1 14 . ALA . 19879 1 15 . GLU . 19879 1 16 . ILE . 19879 1 17 . ILE . 19879 1 18 . ALA . 19879 1 19 . ASN . 19879 1 20 . LEU . 19879 1 21 . ASP . 19879 1 22 . PRO . 19879 1 23 . THR . 19879 1 24 . LYS . 19879 1 25 . ILE . 19879 1 26 . LEU . 19879 1 27 . GLU . 19879 1 28 . GLU . 19879 1 29 . LEU . 19879 1 30 . LEU . 19879 1 31 . ARG . 19879 1 32 . ARG . 19879 1 33 . GLY . 19879 1 34 . LEU . 19879 1 35 . LEU . 19879 1 36 . THR . 19879 1 37 . PRO . 19879 1 38 . ALA . 19879 1 39 . GLU . 19879 1 40 . LEU . 19879 1 41 . GLN . 19879 1 42 . GLU . 19879 1 43 . VAL . 19879 1 44 . LEU . 19879 1 45 . ASP . 19879 1 46 . LEU . 19879 1 47 . LYS . 19879 1 48 . THR . 19879 1 49 . PRO . 19879 1 50 . GLU . 19879 1 51 . GLU . 19879 1 52 . GLN . 19879 1 53 . ALA . 19879 1 54 . LYS . 19879 1 55 . LYS . 19879 1 56 . LEU . 19879 1 57 . ILE . 19879 1 58 . ASP . 19879 1 59 . PHE . 19879 1 60 . ILE . 19879 1 61 . LEU . 19879 1 62 . LYS . 19879 1 63 . LEU . 19879 1 64 . SER . 19879 1 65 . PRO . 19879 1 66 . ALA . 19879 1 67 . ASP . 19879 1 68 . VAL . 19879 1 69 . GLN . 19879 1 70 . ALA . 19879 1 71 . ARG . 19879 1 72 . ILE . 19879 1 73 . ASN . 19879 1 74 . VAL . 19879 1 75 . LEU . 19879 1 76 . ARG . 19879 1 77 . ALA . 19879 1 78 . HIS . 19879 1 79 . GLY . 19879 1 80 . TYR . 19879 1 81 . GLN . 19879 1 82 . ALA . 19879 1 83 . LEU . 19879 1 84 . ALA . 19879 1 85 . ASP . 19879 1 86 . LYS . 19879 1 87 . LEU . 19879 1 88 . ASN . 19879 1 89 . LYS . 19879 1 90 . TYR . 19879 1 91 . LEU . 19879 1 92 . THR . 19879 1 93 . LEU . 19879 1 94 . GLU . 19879 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 19879 1 . THR 2 2 19879 1 . PRO 3 3 19879 1 . GLU 4 4 19879 1 . GLN 5 5 19879 1 . ARG 6 6 19879 1 . GLU 7 7 19879 1 . PHE 8 8 19879 1 . LEU 9 9 19879 1 . PRO 10 10 19879 1 . GLU 11 11 19879 1 . ILE 12 12 19879 1 . LEU 13 13 19879 1 . ALA 14 14 19879 1 . GLU 15 15 19879 1 . ILE 16 16 19879 1 . ILE 17 17 19879 1 . ALA 18 18 19879 1 . ASN 19 19 19879 1 . LEU 20 20 19879 1 . ASP 21 21 19879 1 . PRO 22 22 19879 1 . THR 23 23 19879 1 . LYS 24 24 19879 1 . ILE 25 25 19879 1 . LEU 26 26 19879 1 . GLU 27 27 19879 1 . GLU 28 28 19879 1 . LEU 29 29 19879 1 . LEU 30 30 19879 1 . ARG 31 31 19879 1 . ARG 32 32 19879 1 . GLY 33 33 19879 1 . LEU 34 34 19879 1 . LEU 35 35 19879 1 . THR 36 36 19879 1 . PRO 37 37 19879 1 . ALA 38 38 19879 1 . GLU 39 39 19879 1 . LEU 40 40 19879 1 . GLN 41 41 19879 1 . GLU 42 42 19879 1 . VAL 43 43 19879 1 . LEU 44 44 19879 1 . ASP 45 45 19879 1 . LEU 46 46 19879 1 . LYS 47 47 19879 1 . THR 48 48 19879 1 . PRO 49 49 19879 1 . GLU 50 50 19879 1 . GLU 51 51 19879 1 . GLN 52 52 19879 1 . ALA 53 53 19879 1 . LYS 54 54 19879 1 . LYS 55 55 19879 1 . LEU 56 56 19879 1 . ILE 57 57 19879 1 . ASP 58 58 19879 1 . PHE 59 59 19879 1 . ILE 60 60 19879 1 . LEU 61 61 19879 1 . LYS 62 62 19879 1 . LEU 63 63 19879 1 . SER 64 64 19879 1 . PRO 65 65 19879 1 . ALA 66 66 19879 1 . ASP 67 67 19879 1 . VAL 68 68 19879 1 . GLN 69 69 19879 1 . ALA 70 70 19879 1 . ARG 71 71 19879 1 . ILE 72 72 19879 1 . ASN 73 73 19879 1 . VAL 74 74 19879 1 . LEU 75 75 19879 1 . ARG 76 76 19879 1 . ALA 77 77 19879 1 . HIS 78 78 19879 1 . GLY 79 79 19879 1 . TYR 80 80 19879 1 . GLN 81 81 19879 1 . ALA 82 82 19879 1 . LEU 83 83 19879 1 . ALA 84 84 19879 1 . ASP 85 85 19879 1 . LYS 86 86 19879 1 . LEU 87 87 19879 1 . ASN 88 88 19879 1 . LYS 89 89 19879 1 . TYR 90 90 19879 1 . LEU 91 91 19879 1 . THR 92 92 19879 1 . LEU 93 93 19879 1 . GLU 94 94 19879 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 19879 _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 $entity . . organism . SYNTHETIC . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19879 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 19879 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . PET28 . . . . . . 19879 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19879 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 protein '[U-100% 13C; U-100% 15N]' . . 1 $entity . . . 0.5 1 mM . . . . 19879 1 2 'phosphate buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 19879 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19879 1 4 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 19879 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19879 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 protein '[U-100% 13C; U-100% 15N]' . . 1 $entity . . . 0.5 1 mM . . . . 19879 2 2 'phosphate buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 19879 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19879 2 4 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 19879 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 19879 _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' 125 . mM 19879 1 pH 6.5 . pH 19879 1 pressure 1 . atm 19879 1 temperature 298 . K 19879 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19879 _Software.ID 1 _Software.Name CNS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19879 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19879 1 'structure solution' 19879 1 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 19879 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19879 _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 Bruker DMX . 600 . . . 19879 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 19879 _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 . . . . . . . . . . . . . . . . 19879 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19879 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19879 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19879 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19879 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19879 1 7 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19879 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19879 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19879 1 10 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19879 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19879 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 19879 _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 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . . . . . 19879 1 H 1 water protons . . . . ppm 4.773 internal direct 1.0 . . . . . . . . . 19879 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 19879 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 19879 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19879 1 2 '3D CBCA(CO)NH' . . . 19879 1 3 '3D C(CO)NH' . . . 19879 1 4 '3D HBHA(CO)NH' . . . 19879 1 5 '3D H(CCO)NH' . . . 19879 1 6 '3D HCCH-TOCSY' . . . 19879 1 7 '3D HCCH-COSY' . . . 19879 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 8.289 0.002 11 1 . . . A 1 MET H1 . 19879 1 2 . 1 1 1 1 MET HA H 1 4.601 0.004 4 1 . . . A 1 MET HA . 19879 1 3 . 1 1 1 1 MET HB2 H 1 2.009 0.021 4 2 . . . A 1 MET HB2 . 19879 1 4 . 1 1 1 1 MET HB3 H 1 2.009 0.021 4 2 . . . A 1 MET HB3 . 19879 1 5 . 1 1 1 1 MET HG2 H 1 2.646 0.001 2 2 . . . A 1 MET HG2 . 19879 1 6 . 1 1 1 1 MET HG3 H 1 2.476 0.006 2 2 . . . A 1 MET HG3 . 19879 1 7 . 1 1 1 1 MET CA C 13 55.216 0.090 3 1 . . . A 1 MET CA . 19879 1 8 . 1 1 1 1 MET CB C 13 34.352 0.012 2 1 . . . A 1 MET CB . 19879 1 9 . 1 1 1 1 MET CG C 13 31.226 0.008 4 1 . . . A 1 MET CG . 19879 1 10 . 1 1 1 1 MET N N 15 122.654 0.021 11 1 . . . A 1 MET N . 19879 1 11 . 1 1 2 2 THR H H 1 8.950 0.003 12 1 . . . A 2 THR H . 19879 1 12 . 1 1 2 2 THR HA H 1 4.607 0.007 7 1 . . . A 2 THR HA . 19879 1 13 . 1 1 2 2 THR HB H 1 4.734 0.010 6 1 . . . A 2 THR HB . 19879 1 14 . 1 1 2 2 THR HG21 H 1 1.249 0.008 9 1 . . . A 2 THR HG21 . 19879 1 15 . 1 1 2 2 THR HG22 H 1 1.249 0.008 9 1 . . . A 2 THR HG22 . 19879 1 16 . 1 1 2 2 THR HG23 H 1 1.249 0.008 9 1 . . . A 2 THR HG23 . 19879 1 17 . 1 1 2 2 THR CA C 13 59.469 0.044 6 1 . . . A 2 THR CA . 19879 1 18 . 1 1 2 2 THR CB C 13 67.629 0.053 4 1 . . . A 2 THR CB . 19879 1 19 . 1 1 2 2 THR CG2 C 13 21.672 0.057 4 1 . . . A 2 THR CG2 . 19879 1 20 . 1 1 2 2 THR N N 15 116.344 0.041 12 1 . . . A 2 THR N . 19879 1 21 . 1 1 3 3 PRO HA H 1 4.175 0.003 2 1 . . . A 3 PRO HA . 19879 1 22 . 1 1 3 3 PRO HB2 H 1 2.372 0.006 3 2 . . . A 3 PRO HB2 . 19879 1 23 . 1 1 3 3 PRO HD2 H 1 3.893 0.003 3 2 . . . A 3 PRO HD2 . 19879 1 24 . 1 1 3 3 PRO HD3 H 1 3.893 0.003 3 2 . . . A 3 PRO HD3 . 19879 1 25 . 1 1 3 3 PRO CA C 13 65.183 0.042 3 1 . . . A 3 PRO CA . 19879 1 26 . 1 1 3 3 PRO CB C 13 30.966 0.015 2 1 . . . A 3 PRO CB . 19879 1 27 . 1 1 3 3 PRO CG C 13 27.570 0.000 1 1 . . . A 3 PRO CG . 19879 1 28 . 1 1 4 4 GLU H H 1 8.943 0.002 14 1 . . . A 4 GLU H . 19879 1 29 . 1 1 4 4 GLU HA H 1 4.016 0.011 2 1 . . . A 4 GLU HA . 19879 1 30 . 1 1 4 4 GLU HB2 H 1 2.018 0.009 2 2 . . . A 4 GLU HB2 . 19879 1 31 . 1 1 4 4 GLU HB3 H 1 1.871 0.000 1 2 . . . A 4 GLU HB3 . 19879 1 32 . 1 1 4 4 GLU HG2 H 1 2.449 0.006 6 2 . . . A 4 GLU HG2 . 19879 1 33 . 1 1 4 4 GLU HG3 H 1 2.253 0.003 3 2 . . . A 4 GLU HG3 . 19879 1 34 . 1 1 4 4 GLU CA C 13 59.826 0.000 1 1 . . . A 4 GLU CA . 19879 1 35 . 1 1 4 4 GLU CB C 13 28.264 0.000 1 1 . . . A 4 GLU CB . 19879 1 36 . 1 1 4 4 GLU CG C 13 36.738 0.073 7 1 . . . A 4 GLU CG . 19879 1 37 . 1 1 4 4 GLU N N 15 116.437 0.025 12 1 . . . A 4 GLU N . 19879 1 38 . 1 1 5 5 GLN H H 1 7.708 0.002 13 1 . . . A 5 GLN H . 19879 1 39 . 1 1 5 5 GLN HA H 1 3.744 0.008 7 1 . . . A 5 GLN HA . 19879 1 40 . 1 1 5 5 GLN HB2 H 1 2.006 0.003 2 2 . . . A 5 GLN HB2 . 19879 1 41 . 1 1 5 5 GLN HB3 H 1 2.006 0.003 2 2 . . . A 5 GLN HB3 . 19879 1 42 . 1 1 5 5 GLN HG2 H 1 2.114 0.000 1 2 . . . A 5 GLN HG2 . 19879 1 43 . 1 1 5 5 GLN HG3 H 1 2.114 0.000 1 2 . . . A 5 GLN HG3 . 19879 1 44 . 1 1 5 5 GLN CA C 13 59.099 0.000 1 1 . . . A 5 GLN CA . 19879 1 45 . 1 1 5 5 GLN CB C 13 27.841 0.000 1 1 . . . A 5 GLN CB . 19879 1 46 . 1 1 5 5 GLN CG C 13 35.181 0.000 1 1 . . . A 5 GLN CG . 19879 1 47 . 1 1 5 5 GLN N N 15 120.183 0.050 11 1 . . . A 5 GLN N . 19879 1 48 . 1 1 6 6 ARG H H 1 8.391 0.001 17 1 . . . A 6 ARG H . 19879 1 49 . 1 1 6 6 ARG HA H 1 4.090 0.003 4 1 . . . A 6 ARG HA . 19879 1 50 . 1 1 6 6 ARG HB2 H 1 1.810 0.003 3 2 . . . A 6 ARG HB2 . 19879 1 51 . 1 1 6 6 ARG HB3 H 1 1.810 0.003 3 2 . . . A 6 ARG HB3 . 19879 1 52 . 1 1 6 6 ARG HD2 H 1 3.188 0.017 4 2 . . . A 6 ARG HD2 . 19879 1 53 . 1 1 6 6 ARG HD3 H 1 3.188 0.017 4 2 . . . A 6 ARG HD3 . 19879 1 54 . 1 1 6 6 ARG CA C 13 58.959 0.046 2 1 . . . A 6 ARG CA . 19879 1 55 . 1 1 6 6 ARG CB C 13 29.179 0.082 3 1 . . . A 6 ARG CB . 19879 1 56 . 1 1 6 6 ARG CD C 13 42.701 0.032 2 1 . . . A 6 ARG CD . 19879 1 57 . 1 1 6 6 ARG N N 15 119.108 0.044 15 1 . . . A 6 ARG N . 19879 1 58 . 1 1 7 7 GLU H H 1 8.000 0.005 17 1 . . . A 7 GLU H . 19879 1 59 . 1 1 7 7 GLU HA H 1 4.095 0.004 3 1 . . . A 7 GLU HA . 19879 1 60 . 1 1 7 7 GLU HB2 H 1 2.080 0.009 4 2 . . . A 7 GLU HB2 . 19879 1 61 . 1 1 7 7 GLU HB3 H 1 2.080 0.009 4 2 . . . A 7 GLU HB3 . 19879 1 62 . 1 1 7 7 GLU HG2 H 1 2.370 0.002 3 2 . . . A 7 GLU HG2 . 19879 1 63 . 1 1 7 7 GLU HG3 H 1 2.370 0.002 3 2 . . . A 7 GLU HG3 . 19879 1 64 . 1 1 7 7 GLU CA C 13 57.354 0.095 2 1 . . . A 7 GLU CA . 19879 1 65 . 1 1 7 7 GLU CB C 13 29.141 0.050 3 1 . . . A 7 GLU CB . 19879 1 66 . 1 1 7 7 GLU CG C 13 35.611 0.000 1 1 . . . A 7 GLU CG . 19879 1 67 . 1 1 7 7 GLU N N 15 116.726 0.025 14 1 . . . A 7 GLU N . 19879 1 68 . 1 1 8 8 PHE H H 1 7.706 0.002 21 1 . . . A 8 PHE H . 19879 1 69 . 1 1 8 8 PHE HA H 1 4.660 0.005 8 1 . . . A 8 PHE HA . 19879 1 70 . 1 1 8 8 PHE HB2 H 1 3.326 0.007 9 2 . . . A 8 PHE HB2 . 19879 1 71 . 1 1 8 8 PHE HB3 H 1 2.980 0.006 7 2 . . . A 8 PHE HB3 . 19879 1 72 . 1 1 8 8 PHE HD1 H 1 7.266 0.005 3 3 . . . A 8 PHE HD1 . 19879 1 73 . 1 1 8 8 PHE HD2 H 1 7.266 0.005 3 3 . . . A 8 PHE HD2 . 19879 1 74 . 1 1 8 8 PHE CA C 13 58.055 0.047 4 1 . . . A 8 PHE CA . 19879 1 75 . 1 1 8 8 PHE CB C 13 40.736 0.038 7 1 . . . A 8 PHE CB . 19879 1 76 . 1 1 8 8 PHE N N 15 119.217 0.013 20 1 . . . A 8 PHE N . 19879 1 77 . 1 1 9 9 LEU H H 1 7.840 0.000 16 1 . . . A 9 LEU H . 19879 1 78 . 1 1 9 9 LEU HA H 1 3.992 0.011 5 1 . . . A 9 LEU HA . 19879 1 79 . 1 1 9 9 LEU HB2 H 1 1.836 0.006 10 2 . . . A 9 LEU HB2 . 19879 1 80 . 1 1 9 9 LEU HB3 H 1 1.836 0.006 10 2 . . . A 9 LEU HB3 . 19879 1 81 . 1 1 9 9 LEU HD11 H 1 0.820 0.006 12 2 . . . A 9 LEU HD11 . 19879 1 82 . 1 1 9 9 LEU HD12 H 1 0.820 0.006 12 2 . . . A 9 LEU HD12 . 19879 1 83 . 1 1 9 9 LEU HD13 H 1 0.820 0.006 12 2 . . . A 9 LEU HD13 . 19879 1 84 . 1 1 9 9 LEU HD21 H 1 0.820 0.006 12 2 . . . A 9 LEU HD21 . 19879 1 85 . 1 1 9 9 LEU HD22 H 1 0.820 0.006 12 2 . . . A 9 LEU HD22 . 19879 1 86 . 1 1 9 9 LEU HD23 H 1 0.820 0.006 12 2 . . . A 9 LEU HD23 . 19879 1 87 . 1 1 9 9 LEU CA C 13 58.626 0.000 1 1 . . . A 9 LEU CA . 19879 1 88 . 1 1 9 9 LEU CB C 13 39.294 0.024 7 1 . . . A 9 LEU CB . 19879 1 89 . 1 1 9 9 LEU CD1 C 13 24.215 0.012 2 2 . . . A 9 LEU CD1 . 19879 1 90 . 1 1 9 9 LEU CD2 C 13 23.789 0.042 4 2 . . . A 9 LEU CD2 . 19879 1 91 . 1 1 9 9 LEU N N 15 119.532 0.024 16 1 . . . A 9 LEU N . 19879 1 92 . 1 1 10 10 PRO HA H 1 4.105 0.004 6 1 . . . A 10 PRO HA . 19879 1 93 . 1 1 10 10 PRO HB2 H 1 2.333 0.001 4 2 . . . A 10 PRO HB2 . 19879 1 94 . 1 1 10 10 PRO HD2 H 1 3.729 0.001 2 2 . . . A 10 PRO HD2 . 19879 1 95 . 1 1 10 10 PRO HD3 H 1 3.497 0.007 10 2 . . . A 10 PRO HD3 . 19879 1 96 . 1 1 10 10 PRO CA C 13 65.682 0.084 4 1 . . . A 10 PRO CA . 19879 1 97 . 1 1 10 10 PRO CB C 13 30.489 0.059 3 1 . . . A 10 PRO CB . 19879 1 98 . 1 1 10 10 PRO CG C 13 27.602 0.000 1 1 . . . A 10 PRO CG . 19879 1 99 . 1 1 10 10 PRO CD C 13 49.984 0.029 5 1 . . . A 10 PRO CD . 19879 1 100 . 1 1 11 11 GLU H H 1 8.019 0.004 18 1 . . . A 11 GLU H . 19879 1 101 . 1 1 11 11 GLU HA H 1 3.979 0.002 3 1 . . . A 11 GLU HA . 19879 1 102 . 1 1 11 11 GLU HB2 H 1 2.211 0.000 1 2 . . . A 11 GLU HB2 . 19879 1 103 . 1 1 11 11 GLU HB3 H 1 2.017 0.000 1 2 . . . A 11 GLU HB3 . 19879 1 104 . 1 1 11 11 GLU CA C 13 58.338 0.077 2 1 . . . A 11 GLU CA . 19879 1 105 . 1 1 11 11 GLU CB C 13 28.364 0.000 1 1 . . . A 11 GLU CB . 19879 1 106 . 1 1 11 11 GLU CG C 13 35.682 0.000 1 1 . . . A 11 GLU CG . 19879 1 107 . 1 1 11 11 GLU N N 15 116.603 0.034 17 1 . . . A 11 GLU N . 19879 1 108 . 1 1 12 12 ILE H H 1 7.398 0.002 16 1 . . . A 12 ILE H . 19879 1 109 . 1 1 12 12 ILE HA H 1 3.322 0.009 14 1 . . . A 12 ILE HA . 19879 1 110 . 1 1 12 12 ILE HB H 1 1.890 0.008 12 1 . . . A 12 ILE HB . 19879 1 111 . 1 1 12 12 ILE HG12 H 1 1.482 0.007 4 2 . . . A 12 ILE HG12 . 19879 1 112 . 1 1 12 12 ILE HG13 H 1 1.482 0.007 4 2 . . . A 12 ILE HG13 . 19879 1 113 . 1 1 12 12 ILE HG21 H 1 0.656 0.008 10 1 . . . A 12 ILE HG21 . 19879 1 114 . 1 1 12 12 ILE HG22 H 1 0.656 0.008 10 1 . . . A 12 ILE HG22 . 19879 1 115 . 1 1 12 12 ILE HG23 H 1 0.656 0.008 10 1 . . . A 12 ILE HG23 . 19879 1 116 . 1 1 12 12 ILE HD11 H 1 0.819 0.003 9 1 . . . A 12 ILE HD11 . 19879 1 117 . 1 1 12 12 ILE HD12 H 1 0.819 0.003 9 1 . . . A 12 ILE HD12 . 19879 1 118 . 1 1 12 12 ILE HD13 H 1 0.819 0.003 9 1 . . . A 12 ILE HD13 . 19879 1 119 . 1 1 12 12 ILE CA C 13 64.525 0.037 10 1 . . . A 12 ILE CA . 19879 1 120 . 1 1 12 12 ILE CB C 13 37.118 0.128 7 1 . . . A 12 ILE CB . 19879 1 121 . 1 1 12 12 ILE CG1 C 13 28.493 0.000 1 1 . . . A 12 ILE CG1 . 19879 1 122 . 1 1 12 12 ILE CG2 C 13 17.315 0.058 4 1 . . . A 12 ILE CG2 . 19879 1 123 . 1 1 12 12 ILE CD1 C 13 13.566 0.011 7 1 . . . A 12 ILE CD1 . 19879 1 124 . 1 1 12 12 ILE N N 15 120.060 0.031 15 1 . . . A 12 ILE N . 19879 1 125 . 1 1 13 13 LEU H H 1 7.492 0.001 19 1 . . . A 13 LEU H . 19879 1 126 . 1 1 13 13 LEU HA H 1 3.701 0.011 17 1 . . . A 13 LEU HA . 19879 1 127 . 1 1 13 13 LEU HB2 H 1 1.597 0.006 5 2 . . . A 13 LEU HB2 . 19879 1 128 . 1 1 13 13 LEU HB3 H 1 1.464 0.007 5 2 . . . A 13 LEU HB3 . 19879 1 129 . 1 1 13 13 LEU HD11 H 1 0.802 0.003 4 2 . . . A 13 LEU HD11 . 19879 1 130 . 1 1 13 13 LEU HD12 H 1 0.802 0.003 4 2 . . . A 13 LEU HD12 . 19879 1 131 . 1 1 13 13 LEU HD13 H 1 0.802 0.003 4 2 . . . A 13 LEU HD13 . 19879 1 132 . 1 1 13 13 LEU HD21 H 1 0.702 0.003 3 2 . . . A 13 LEU HD21 . 19879 1 133 . 1 1 13 13 LEU HD22 H 1 0.702 0.003 3 2 . . . A 13 LEU HD22 . 19879 1 134 . 1 1 13 13 LEU HD23 H 1 0.702 0.003 3 2 . . . A 13 LEU HD23 . 19879 1 135 . 1 1 13 13 LEU CA C 13 57.359 0.026 8 1 . . . A 13 LEU CA . 19879 1 136 . 1 1 13 13 LEU CB C 13 40.532 0.071 8 1 . . . A 13 LEU CB . 19879 1 137 . 1 1 13 13 LEU CD1 C 13 24.714 0.000 1 2 . . . A 13 LEU CD1 . 19879 1 138 . 1 1 13 13 LEU CD2 C 13 23.288 0.130 3 2 . . . A 13 LEU CD2 . 19879 1 139 . 1 1 13 13 LEU N N 15 117.822 0.037 18 1 . . . A 13 LEU N . 19879 1 140 . 1 1 14 14 ALA H H 1 8.038 0.001 13 1 . . . A 14 ALA H . 19879 1 141 . 1 1 14 14 ALA HA H 1 3.951 0.007 7 1 . . . A 14 ALA HA . 19879 1 142 . 1 1 14 14 ALA HB1 H 1 1.382 0.007 3 1 . . . A 14 ALA HB1 . 19879 1 143 . 1 1 14 14 ALA HB2 H 1 1.382 0.007 3 1 . . . A 14 ALA HB2 . 19879 1 144 . 1 1 14 14 ALA HB3 H 1 1.382 0.007 3 1 . . . A 14 ALA HB3 . 19879 1 145 . 1 1 14 14 ALA CA C 13 54.165 0.066 5 1 . . . A 14 ALA CA . 19879 1 146 . 1 1 14 14 ALA CB C 13 17.236 0.009 2 1 . . . A 14 ALA CB . 19879 1 147 . 1 1 14 14 ALA N N 15 118.447 0.018 11 1 . . . A 14 ALA N . 19879 1 148 . 1 1 15 15 GLU H H 1 7.085 0.002 19 1 . . . A 15 GLU H . 19879 1 149 . 1 1 15 15 GLU HA H 1 4.092 0.005 3 1 . . . A 15 GLU HA . 19879 1 150 . 1 1 15 15 GLU HB2 H 1 2.066 0.005 5 2 . . . A 15 GLU HB2 . 19879 1 151 . 1 1 15 15 GLU HB3 H 1 2.066 0.005 5 2 . . . A 15 GLU HB3 . 19879 1 152 . 1 1 15 15 GLU CA C 13 57.492 0.012 2 1 . . . A 15 GLU CA . 19879 1 153 . 1 1 15 15 GLU CB C 13 28.447 0.022 2 1 . . . A 15 GLU CB . 19879 1 154 . 1 1 15 15 GLU CG C 13 34.548 0.000 1 1 . . . A 15 GLU CG . 19879 1 155 . 1 1 15 15 GLU N N 15 117.320 0.014 16 1 . . . A 15 GLU N . 19879 1 156 . 1 1 16 16 ILE H H 1 7.331 0.002 17 1 . . . A 16 ILE H . 19879 1 157 . 1 1 16 16 ILE HA H 1 3.608 0.012 10 1 . . . A 16 ILE HA . 19879 1 158 . 1 1 16 16 ILE HB H 1 1.837 0.006 9 1 . . . A 16 ILE HB . 19879 1 159 . 1 1 16 16 ILE HG21 H 1 0.759 0.010 8 1 . . . A 16 ILE HG21 . 19879 1 160 . 1 1 16 16 ILE HG22 H 1 0.759 0.010 8 1 . . . A 16 ILE HG22 . 19879 1 161 . 1 1 16 16 ILE HG23 H 1 0.759 0.010 8 1 . . . A 16 ILE HG23 . 19879 1 162 . 1 1 16 16 ILE HD11 H 1 0.744 0.009 4 1 . . . A 16 ILE HD11 . 19879 1 163 . 1 1 16 16 ILE HD12 H 1 0.744 0.009 4 1 . . . A 16 ILE HD12 . 19879 1 164 . 1 1 16 16 ILE HD13 H 1 0.744 0.009 4 1 . . . A 16 ILE HD13 . 19879 1 165 . 1 1 16 16 ILE CA C 13 64.020 0.064 7 1 . . . A 16 ILE CA . 19879 1 166 . 1 1 16 16 ILE CB C 13 37.722 0.139 3 1 . . . A 16 ILE CB . 19879 1 167 . 1 1 16 16 ILE CG1 C 13 28.624 0.000 1 1 . . . A 16 ILE CG1 . 19879 1 168 . 1 1 16 16 ILE CG2 C 13 17.104 0.012 4 1 . . . A 16 ILE CG2 . 19879 1 169 . 1 1 16 16 ILE CD1 C 13 13.605 0.003 2 1 . . . A 16 ILE CD1 . 19879 1 170 . 1 1 16 16 ILE N N 15 116.223 0.012 15 1 . . . A 16 ILE N . 19879 1 171 . 1 1 17 17 ILE H H 1 8.214 0.004 21 1 . . . A 17 ILE H . 19879 1 172 . 1 1 17 17 ILE HA H 1 3.648 0.010 12 1 . . . A 17 ILE HA . 19879 1 173 . 1 1 17 17 ILE HB H 1 1.742 0.011 14 1 . . . A 17 ILE HB . 19879 1 174 . 1 1 17 17 ILE HG12 H 1 1.540 0.004 4 2 . . . A 17 ILE HG12 . 19879 1 175 . 1 1 17 17 ILE HG13 H 1 1.540 0.004 4 2 . . . A 17 ILE HG13 . 19879 1 176 . 1 1 17 17 ILE HG21 H 1 0.824 0.006 8 1 . . . A 17 ILE HG21 . 19879 1 177 . 1 1 17 17 ILE HG22 H 1 0.824 0.006 8 1 . . . A 17 ILE HG22 . 19879 1 178 . 1 1 17 17 ILE HG23 H 1 0.824 0.006 8 1 . . . A 17 ILE HG23 . 19879 1 179 . 1 1 17 17 ILE HD11 H 1 0.755 0.006 11 1 . . . A 17 ILE HD11 . 19879 1 180 . 1 1 17 17 ILE HD12 H 1 0.755 0.006 11 1 . . . A 17 ILE HD12 . 19879 1 181 . 1 1 17 17 ILE HD13 H 1 0.755 0.006 11 1 . . . A 17 ILE HD13 . 19879 1 182 . 1 1 17 17 ILE CA C 13 63.279 0.063 5 1 . . . A 17 ILE CA . 19879 1 183 . 1 1 17 17 ILE CB C 13 37.459 0.127 5 1 . . . A 17 ILE CB . 19879 1 184 . 1 1 17 17 ILE CG2 C 13 16.726 0.018 6 1 . . . A 17 ILE CG2 . 19879 1 185 . 1 1 17 17 ILE CD1 C 13 12.700 0.031 10 1 . . . A 17 ILE CD1 . 19879 1 186 . 1 1 17 17 ILE N N 15 116.602 0.017 19 1 . . . A 17 ILE N . 19879 1 187 . 1 1 18 18 ALA H H 1 8.056 0.004 14 1 . . . A 18 ALA H . 19879 1 188 . 1 1 18 18 ALA HA H 1 4.180 0.008 5 1 . . . A 18 ALA HA . 19879 1 189 . 1 1 18 18 ALA HB1 H 1 1.388 0.007 7 1 . . . A 18 ALA HB1 . 19879 1 190 . 1 1 18 18 ALA HB2 H 1 1.388 0.007 7 1 . . . A 18 ALA HB2 . 19879 1 191 . 1 1 18 18 ALA HB3 H 1 1.388 0.007 7 1 . . . A 18 ALA HB3 . 19879 1 192 . 1 1 18 18 ALA CA C 13 53.736 0.041 2 1 . . . A 18 ALA CA . 19879 1 193 . 1 1 18 18 ALA CB C 13 18.574 0.001 2 1 . . . A 18 ALA CB . 19879 1 194 . 1 1 18 18 ALA N N 15 119.329 0.036 13 1 . . . A 18 ALA N . 19879 1 195 . 1 1 19 19 ASN H H 1 7.295 0.001 23 1 . . . A 19 ASN H . 19879 1 196 . 1 1 19 19 ASN HA H 1 5.022 0.008 8 1 . . . A 19 ASN HA . 19879 1 197 . 1 1 19 19 ASN HB2 H 1 2.851 0.009 8 2 . . . A 19 ASN HB2 . 19879 1 198 . 1 1 19 19 ASN HB3 H 1 2.851 0.009 8 2 . . . A 19 ASN HB3 . 19879 1 199 . 1 1 19 19 ASN HD21 H 1 7.749 0.001 4 2 . . . A 19 ASN HD21 . 19879 1 200 . 1 1 19 19 ASN HD22 H 1 6.976 0.003 4 2 . . . A 19 ASN HD22 . 19879 1 201 . 1 1 19 19 ASN CA C 13 53.590 0.054 5 1 . . . A 19 ASN CA . 19879 1 202 . 1 1 19 19 ASN CB C 13 41.094 0.044 4 1 . . . A 19 ASN CB . 19879 1 203 . 1 1 19 19 ASN N N 15 110.910 0.030 19 1 . . . A 19 ASN N . 19879 1 204 . 1 1 19 19 ASN ND2 N 15 115.870 0.008 6 1 . . . A 19 ASN ND2 . 19879 1 205 . 1 1 20 20 LEU H H 1 8.134 0.002 17 1 . . . A 20 LEU H . 19879 1 206 . 1 1 20 20 LEU HA H 1 4.723 0.008 12 1 . . . A 20 LEU HA . 19879 1 207 . 1 1 20 20 LEU HB2 H 1 1.747 0.005 3 2 . . . A 20 LEU HB2 . 19879 1 208 . 1 1 20 20 LEU HB3 H 1 1.476 0.004 6 2 . . . A 20 LEU HB3 . 19879 1 209 . 1 1 20 20 LEU HD11 H 1 0.880 0.004 7 2 . . . A 20 LEU HD11 . 19879 1 210 . 1 1 20 20 LEU HD12 H 1 0.880 0.004 7 2 . . . A 20 LEU HD12 . 19879 1 211 . 1 1 20 20 LEU HD13 H 1 0.880 0.004 7 2 . . . A 20 LEU HD13 . 19879 1 212 . 1 1 20 20 LEU HD21 H 1 0.794 0.008 9 2 . . . A 20 LEU HD21 . 19879 1 213 . 1 1 20 20 LEU HD22 H 1 0.794 0.008 9 2 . . . A 20 LEU HD22 . 19879 1 214 . 1 1 20 20 LEU HD23 H 1 0.794 0.008 9 2 . . . A 20 LEU HD23 . 19879 1 215 . 1 1 20 20 LEU CA C 13 53.487 0.078 5 1 . . . A 20 LEU CA . 19879 1 216 . 1 1 20 20 LEU CB C 13 43.809 0.021 3 1 . . . A 20 LEU CB . 19879 1 217 . 1 1 20 20 LEU CD1 C 13 25.783 0.000 1 2 . . . A 20 LEU CD1 . 19879 1 218 . 1 1 20 20 LEU CD2 C 13 22.373 0.012 6 2 . . . A 20 LEU CD2 . 19879 1 219 . 1 1 20 20 LEU N N 15 119.881 0.024 16 1 . . . A 20 LEU N . 19879 1 220 . 1 1 21 21 ASP H H 1 8.081 0.003 16 1 . . . A 21 ASP H . 19879 1 221 . 1 1 21 21 ASP HA H 1 5.115 0.008 13 1 . . . A 21 ASP HA . 19879 1 222 . 1 1 21 21 ASP HB2 H 1 2.917 0.005 7 2 . . . A 21 ASP HB2 . 19879 1 223 . 1 1 21 21 ASP HB3 H 1 2.658 0.006 8 2 . . . A 21 ASP HB3 . 19879 1 224 . 1 1 21 21 ASP CA C 13 49.573 0.042 8 1 . . . A 21 ASP CA . 19879 1 225 . 1 1 21 21 ASP CB C 13 41.252 0.019 5 1 . . . A 21 ASP CB . 19879 1 226 . 1 1 21 21 ASP N N 15 119.289 0.040 16 1 . . . A 21 ASP N . 19879 1 227 . 1 1 22 22 PRO HA H 1 3.936 0.006 9 1 . . . A 22 PRO HA . 19879 1 228 . 1 1 22 22 PRO HB2 H 1 1.865 0.007 3 2 . . . A 22 PRO HB2 . 19879 1 229 . 1 1 22 22 PRO HB3 H 1 1.865 0.007 3 2 . . . A 22 PRO HB3 . 19879 1 230 . 1 1 22 22 PRO HG2 H 1 2.188 0.003 3 2 . . . A 22 PRO HG2 . 19879 1 231 . 1 1 22 22 PRO HG3 H 1 2.188 0.003 3 2 . . . A 22 PRO HG3 . 19879 1 232 . 1 1 22 22 PRO HD2 H 1 4.005 0.003 2 2 . . . A 22 PRO HD2 . 19879 1 233 . 1 1 22 22 PRO HD3 H 1 4.005 0.003 2 2 . . . A 22 PRO HD3 . 19879 1 234 . 1 1 22 22 PRO CA C 13 64.351 0.077 7 1 . . . A 22 PRO CA . 19879 1 235 . 1 1 22 22 PRO CB C 13 31.527 0.000 1 1 . . . A 22 PRO CB . 19879 1 236 . 1 1 22 22 PRO CG C 13 26.647 0.000 1 1 . . . A 22 PRO CG . 19879 1 237 . 1 1 22 22 PRO CD C 13 50.321 0.000 1 1 . . . A 22 PRO CD . 19879 1 238 . 1 1 23 23 THR H H 1 8.130 0.002 21 1 . . . A 23 THR H . 19879 1 239 . 1 1 23 23 THR HA H 1 3.770 0.005 14 1 . . . A 23 THR HA . 19879 1 240 . 1 1 23 23 THR HB H 1 4.162 0.010 13 1 . . . A 23 THR HB . 19879 1 241 . 1 1 23 23 THR HG21 H 1 1.180 0.008 9 1 . . . A 23 THR HG21 . 19879 1 242 . 1 1 23 23 THR HG22 H 1 1.180 0.008 9 1 . . . A 23 THR HG22 . 19879 1 243 . 1 1 23 23 THR HG23 H 1 1.180 0.008 9 1 . . . A 23 THR HG23 . 19879 1 244 . 1 1 23 23 THR CA C 13 65.649 0.095 8 1 . . . A 23 THR CA . 19879 1 245 . 1 1 23 23 THR CB C 13 67.525 0.048 6 1 . . . A 23 THR CB . 19879 1 246 . 1 1 23 23 THR CG2 C 13 21.362 0.091 3 1 . . . A 23 THR CG2 . 19879 1 247 . 1 1 23 23 THR N N 15 109.956 0.034 19 1 . . . A 23 THR N . 19879 1 248 . 1 1 24 24 LYS H H 1 7.410 0.002 26 1 . . . A 24 LYS H . 19879 1 249 . 1 1 24 24 LYS HA H 1 4.164 0.003 5 1 . . . A 24 LYS HA . 19879 1 250 . 1 1 24 24 LYS HB2 H 1 2.014 0.007 13 2 . . . A 24 LYS HB2 . 19879 1 251 . 1 1 24 24 LYS HB3 H 1 2.014 0.007 13 2 . . . A 24 LYS HB3 . 19879 1 252 . 1 1 24 24 LYS HG2 H 1 1.568 0.008 5 2 . . . A 24 LYS HG2 . 19879 1 253 . 1 1 24 24 LYS HG3 H 1 1.450 0.004 5 2 . . . A 24 LYS HG3 . 19879 1 254 . 1 1 24 24 LYS HD2 H 1 1.742 0.004 6 2 . . . A 24 LYS HD2 . 19879 1 255 . 1 1 24 24 LYS HD3 H 1 1.742 0.004 6 2 . . . A 24 LYS HD3 . 19879 1 256 . 1 1 24 24 LYS HE2 H 1 3.015 0.011 5 2 . . . A 24 LYS HE2 . 19879 1 257 . 1 1 24 24 LYS HE3 H 1 3.015 0.011 5 2 . . . A 24 LYS HE3 . 19879 1 258 . 1 1 24 24 LYS CA C 13 57.783 0.056 3 1 . . . A 24 LYS CA . 19879 1 259 . 1 1 24 24 LYS CB C 13 31.429 0.043 9 1 . . . A 24 LYS CB . 19879 1 260 . 1 1 24 24 LYS CG C 13 24.474 0.030 5 1 . . . A 24 LYS CG . 19879 1 261 . 1 1 24 24 LYS CD C 13 27.907 0.042 5 1 . . . A 24 LYS CD . 19879 1 262 . 1 1 24 24 LYS CE C 13 41.496 0.000 1 1 . . . A 24 LYS CE . 19879 1 263 . 1 1 24 24 LYS N N 15 121.423 0.022 24 1 . . . A 24 LYS N . 19879 1 264 . 1 1 25 25 ILE H H 1 7.255 0.002 32 1 . . . A 25 ILE H . 19879 1 265 . 1 1 25 25 ILE HA H 1 3.448 0.006 18 1 . . . A 25 ILE HA . 19879 1 266 . 1 1 25 25 ILE HB H 1 1.651 0.008 16 1 . . . A 25 ILE HB . 19879 1 267 . 1 1 25 25 ILE HG12 H 1 1.390 0.008 8 2 . . . A 25 ILE HG12 . 19879 1 268 . 1 1 25 25 ILE HG13 H 1 1.390 0.008 8 2 . . . A 25 ILE HG13 . 19879 1 269 . 1 1 25 25 ILE HG21 H 1 0.562 0.005 10 1 . . . A 25 ILE HG21 . 19879 1 270 . 1 1 25 25 ILE HG22 H 1 0.562 0.005 10 1 . . . A 25 ILE HG22 . 19879 1 271 . 1 1 25 25 ILE HG23 H 1 0.562 0.005 10 1 . . . A 25 ILE HG23 . 19879 1 272 . 1 1 25 25 ILE HD11 H 1 0.432 0.008 17 1 . . . A 25 ILE HD11 . 19879 1 273 . 1 1 25 25 ILE HD12 H 1 0.432 0.008 17 1 . . . A 25 ILE HD12 . 19879 1 274 . 1 1 25 25 ILE HD13 H 1 0.432 0.008 17 1 . . . A 25 ILE HD13 . 19879 1 275 . 1 1 25 25 ILE CA C 13 63.939 0.041 11 1 . . . A 25 ILE CA . 19879 1 276 . 1 1 25 25 ILE CB C 13 37.148 0.139 10 1 . . . A 25 ILE CB . 19879 1 277 . 1 1 25 25 ILE CG1 C 13 27.076 0.053 2 1 . . . A 25 ILE CG1 . 19879 1 278 . 1 1 25 25 ILE CG2 C 13 16.880 0.010 4 1 . . . A 25 ILE CG2 . 19879 1 279 . 1 1 25 25 ILE CD1 C 13 13.155 0.069 7 1 . . . A 25 ILE CD1 . 19879 1 280 . 1 1 25 25 ILE N N 15 118.727 0.043 29 1 . . . A 25 ILE N . 19879 1 281 . 1 1 26 26 LEU H H 1 7.893 0.002 16 1 . . . A 26 LEU H . 19879 1 282 . 1 1 26 26 LEU HA H 1 3.733 0.004 6 1 . . . A 26 LEU HA . 19879 1 283 . 1 1 26 26 LEU HB2 H 1 1.859 0.013 5 2 . . . A 26 LEU HB2 . 19879 1 284 . 1 1 26 26 LEU HB3 H 1 1.395 0.006 4 2 . . . A 26 LEU HB3 . 19879 1 285 . 1 1 26 26 LEU HD11 H 1 0.828 0.005 6 2 . . . A 26 LEU HD11 . 19879 1 286 . 1 1 26 26 LEU HD12 H 1 0.828 0.005 6 2 . . . A 26 LEU HD12 . 19879 1 287 . 1 1 26 26 LEU HD13 H 1 0.828 0.005 6 2 . . . A 26 LEU HD13 . 19879 1 288 . 1 1 26 26 LEU HD21 H 1 0.828 0.005 6 2 . . . A 26 LEU HD21 . 19879 1 289 . 1 1 26 26 LEU HD22 H 1 0.828 0.005 6 2 . . . A 26 LEU HD22 . 19879 1 290 . 1 1 26 26 LEU HD23 H 1 0.828 0.005 6 2 . . . A 26 LEU HD23 . 19879 1 291 . 1 1 26 26 LEU CA C 13 57.584 0.069 4 1 . . . A 26 LEU CA . 19879 1 292 . 1 1 26 26 LEU CB C 13 40.870 0.040 5 1 . . . A 26 LEU CB . 19879 1 293 . 1 1 26 26 LEU CG C 13 25.601 0.000 1 1 . . . A 26 LEU CG . 19879 1 294 . 1 1 26 26 LEU CD1 C 13 25.692 0.010 2 2 . . . A 26 LEU CD1 . 19879 1 295 . 1 1 26 26 LEU N N 15 117.967 0.041 14 1 . . . A 26 LEU N . 19879 1 296 . 1 1 27 27 GLU H H 1 7.851 0.003 20 1 . . . A 27 GLU H . 19879 1 297 . 1 1 27 27 GLU HA H 1 3.796 0.009 4 1 . . . A 27 GLU HA . 19879 1 298 . 1 1 27 27 GLU HB2 H 1 2.034 0.000 1 2 . . . A 27 GLU HB2 . 19879 1 299 . 1 1 27 27 GLU HB3 H 1 2.034 0.000 1 2 . . . A 27 GLU HB3 . 19879 1 300 . 1 1 27 27 GLU CA C 13 58.982 0.018 3 1 . . . A 27 GLU CA . 19879 1 301 . 1 1 27 27 GLU CB C 13 28.774 0.025 2 1 . . . A 27 GLU CB . 19879 1 302 . 1 1 27 27 GLU CG C 13 35.911 0.000 1 1 . . . A 27 GLU CG . 19879 1 303 . 1 1 27 27 GLU N N 15 117.202 0.043 20 1 . . . A 27 GLU N . 19879 1 304 . 1 1 28 28 GLU H H 1 7.597 0.003 13 1 . . . A 28 GLU H . 19879 1 305 . 1 1 28 28 GLU HA H 1 4.127 0.006 2 1 . . . A 28 GLU HA . 19879 1 306 . 1 1 28 28 GLU HB2 H 1 1.999 0.008 2 2 . . . A 28 GLU HB2 . 19879 1 307 . 1 1 28 28 GLU HB3 H 1 1.999 0.008 2 2 . . . A 28 GLU HB3 . 19879 1 308 . 1 1 28 28 GLU CA C 13 57.217 0.000 1 1 . . . A 28 GLU CA . 19879 1 309 . 1 1 28 28 GLU CB C 13 28.199 0.000 1 1 . . . A 28 GLU CB . 19879 1 310 . 1 1 28 28 GLU N N 15 119.243 0.028 11 1 . . . A 28 GLU N . 19879 1 311 . 1 1 29 29 LEU HA H 1 3.875 0.009 6 1 . . . A 29 LEU HA . 19879 1 312 . 1 1 29 29 LEU HB2 H 1 1.942 0.004 2 2 . . . A 29 LEU HB2 . 19879 1 313 . 1 1 29 29 LEU HB3 H 1 1.116 0.007 7 2 . . . A 29 LEU HB3 . 19879 1 314 . 1 1 29 29 LEU HD11 H 1 0.731 0.002 3 2 . . . A 29 LEU HD11 . 19879 1 315 . 1 1 29 29 LEU HD12 H 1 0.731 0.002 3 2 . . . A 29 LEU HD12 . 19879 1 316 . 1 1 29 29 LEU HD13 H 1 0.731 0.002 3 2 . . . A 29 LEU HD13 . 19879 1 317 . 1 1 29 29 LEU HD21 H 1 0.731 0.002 3 2 . . . A 29 LEU HD21 . 19879 1 318 . 1 1 29 29 LEU HD22 H 1 0.731 0.002 3 2 . . . A 29 LEU HD22 . 19879 1 319 . 1 1 29 29 LEU HD23 H 1 0.731 0.002 3 2 . . . A 29 LEU HD23 . 19879 1 320 . 1 1 29 29 LEU CA C 13 57.442 0.015 3 1 . . . A 29 LEU CA . 19879 1 321 . 1 1 29 29 LEU CB C 13 40.811 0.082 4 1 . . . A 29 LEU CB . 19879 1 322 . 1 1 29 29 LEU CG C 13 25.296 0.000 1 1 . . . A 29 LEU CG . 19879 1 323 . 1 1 29 29 LEU CD1 C 13 21.779 0.000 1 2 . . . A 29 LEU CD1 . 19879 1 324 . 1 1 29 29 LEU CD2 C 13 21.779 0.000 1 2 . . . A 29 LEU CD2 . 19879 1 325 . 1 1 30 30 LEU H H 1 8.508 0.003 24 1 . . . A 30 LEU H . 19879 1 326 . 1 1 30 30 LEU HA H 1 4.115 0.007 9 1 . . . A 30 LEU HA . 19879 1 327 . 1 1 30 30 LEU HB2 H 1 1.944 0.005 6 2 . . . A 30 LEU HB2 . 19879 1 328 . 1 1 30 30 LEU HB3 H 1 1.452 0.000 1 2 . . . A 30 LEU HB3 . 19879 1 329 . 1 1 30 30 LEU HD11 H 1 0.862 0.003 2 2 . . . A 30 LEU HD11 . 19879 1 330 . 1 1 30 30 LEU HD12 H 1 0.862 0.003 2 2 . . . A 30 LEU HD12 . 19879 1 331 . 1 1 30 30 LEU HD13 H 1 0.862 0.003 2 2 . . . A 30 LEU HD13 . 19879 1 332 . 1 1 30 30 LEU HD21 H 1 0.760 0.009 8 2 . . . A 30 LEU HD21 . 19879 1 333 . 1 1 30 30 LEU HD22 H 1 0.760 0.009 8 2 . . . A 30 LEU HD22 . 19879 1 334 . 1 1 30 30 LEU HD23 H 1 0.760 0.009 8 2 . . . A 30 LEU HD23 . 19879 1 335 . 1 1 30 30 LEU CA C 13 57.859 0.013 3 1 . . . A 30 LEU CA . 19879 1 336 . 1 1 30 30 LEU CB C 13 41.266 0.081 2 1 . . . A 30 LEU CB . 19879 1 337 . 1 1 30 30 LEU CG C 13 25.449 0.000 1 1 . . . A 30 LEU CG . 19879 1 338 . 1 1 30 30 LEU CD1 C 13 23.616 0.006 4 2 . . . A 30 LEU CD1 . 19879 1 339 . 1 1 30 30 LEU CD2 C 13 23.616 0.006 4 2 . . . A 30 LEU CD2 . 19879 1 340 . 1 1 30 30 LEU N N 15 121.505 0.029 21 1 . . . A 30 LEU N . 19879 1 341 . 1 1 31 31 ARG H H 1 8.274 0.006 17 1 . . . A 31 ARG H . 19879 1 342 . 1 1 31 31 ARG HA H 1 4.049 0.016 6 1 . . . A 31 ARG HA . 19879 1 343 . 1 1 31 31 ARG HB2 H 1 1.946 0.004 2 2 . . . A 31 ARG HB2 . 19879 1 344 . 1 1 31 31 ARG HB3 H 1 1.946 0.004 2 2 . . . A 31 ARG HB3 . 19879 1 345 . 1 1 31 31 ARG HG2 H 1 1.681 0.011 2 2 . . . A 31 ARG HG2 . 19879 1 346 . 1 1 31 31 ARG HG3 H 1 1.681 0.011 2 2 . . . A 31 ARG HG3 . 19879 1 347 . 1 1 31 31 ARG HD2 H 1 3.186 0.006 4 2 . . . A 31 ARG HD2 . 19879 1 348 . 1 1 31 31 ARG HD3 H 1 3.186 0.006 4 2 . . . A 31 ARG HD3 . 19879 1 349 . 1 1 31 31 ARG CA C 13 58.469 0.075 5 1 . . . A 31 ARG CA . 19879 1 350 . 1 1 31 31 ARG CB C 13 29.373 0.002 2 1 . . . A 31 ARG CB . 19879 1 351 . 1 1 31 31 ARG CG C 13 26.935 0.000 1 1 . . . A 31 ARG CG . 19879 1 352 . 1 1 31 31 ARG CD C 13 42.730 0.000 1 1 . . . A 31 ARG CD . 19879 1 353 . 1 1 31 31 ARG N N 15 120.484 0.041 15 1 . . . A 31 ARG N . 19879 1 354 . 1 1 32 32 ARG H H 1 7.291 0.003 22 1 . . . A 32 ARG H . 19879 1 355 . 1 1 32 32 ARG HA H 1 4.453 0.006 5 1 . . . A 32 ARG HA . 19879 1 356 . 1 1 32 32 ARG HB2 H 1 2.190 0.006 6 2 . . . A 32 ARG HB2 . 19879 1 357 . 1 1 32 32 ARG HB3 H 1 1.630 0.006 2 2 . . . A 32 ARG HB3 . 19879 1 358 . 1 1 32 32 ARG HG2 H 1 1.807 0.000 1 2 . . . A 32 ARG HG2 . 19879 1 359 . 1 1 32 32 ARG HG3 H 1 1.677 0.001 2 2 . . . A 32 ARG HG3 . 19879 1 360 . 1 1 32 32 ARG HD2 H 1 3.138 0.000 1 2 . . . A 32 ARG HD2 . 19879 1 361 . 1 1 32 32 ARG HD3 H 1 3.033 0.000 1 2 . . . A 32 ARG HD3 . 19879 1 362 . 1 1 32 32 ARG CA C 13 53.662 0.009 2 1 . . . A 32 ARG CA . 19879 1 363 . 1 1 32 32 ARG CB C 13 29.501 0.094 3 1 . . . A 32 ARG CB . 19879 1 364 . 1 1 32 32 ARG CG C 13 26.349 0.000 1 1 . . . A 32 ARG CG . 19879 1 365 . 1 1 32 32 ARG CD C 13 41.804 0.039 3 1 . . . A 32 ARG CD . 19879 1 366 . 1 1 32 32 ARG N N 15 114.502 0.020 21 1 . . . A 32 ARG N . 19879 1 367 . 1 1 33 33 GLY H H 1 8.134 0.002 18 1 . . . A 33 GLY H . 19879 1 368 . 1 1 33 33 GLY HA2 H 1 4.053 0.016 2 2 . . . A 33 GLY HA2 . 19879 1 369 . 1 1 33 33 GLY HA3 H 1 4.053 0.016 2 2 . . . A 33 GLY HA3 . 19879 1 370 . 1 1 33 33 GLY CA C 13 45.591 0.017 2 1 . . . A 33 GLY CA . 19879 1 371 . 1 1 33 33 GLY N N 15 108.310 0.021 17 1 . . . A 33 GLY N . 19879 1 372 . 1 1 34 34 LEU H H 1 8.121 0.001 14 1 . . . A 34 LEU H . 19879 1 373 . 1 1 34 34 LEU HA H 1 4.405 0.005 11 1 . . . A 34 LEU HA . 19879 1 374 . 1 1 34 34 LEU HB2 H 1 1.515 0.006 8 2 . . . A 34 LEU HB2 . 19879 1 375 . 1 1 34 34 LEU HB3 H 1 1.515 0.006 8 2 . . . A 34 LEU HB3 . 19879 1 376 . 1 1 34 34 LEU HD11 H 1 0.811 0.000 1 2 . . . A 34 LEU HD11 . 19879 1 377 . 1 1 34 34 LEU HD12 H 1 0.811 0.000 1 2 . . . A 34 LEU HD12 . 19879 1 378 . 1 1 34 34 LEU HD13 H 1 0.811 0.000 1 2 . . . A 34 LEU HD13 . 19879 1 379 . 1 1 34 34 LEU HD21 H 1 0.743 0.008 9 2 . . . A 34 LEU HD21 . 19879 1 380 . 1 1 34 34 LEU HD22 H 1 0.743 0.008 9 2 . . . A 34 LEU HD22 . 19879 1 381 . 1 1 34 34 LEU HD23 H 1 0.743 0.008 9 2 . . . A 34 LEU HD23 . 19879 1 382 . 1 1 34 34 LEU CA C 13 53.328 0.047 7 1 . . . A 34 LEU CA . 19879 1 383 . 1 1 34 34 LEU CB C 13 41.530 0.093 4 1 . . . A 34 LEU CB . 19879 1 384 . 1 1 34 34 LEU CG C 13 26.204 0.000 1 1 . . . A 34 LEU CG . 19879 1 385 . 1 1 34 34 LEU CD1 C 13 21.042 0.049 5 2 . . . A 34 LEU CD1 . 19879 1 386 . 1 1 34 34 LEU CD2 C 13 21.042 0.049 5 2 . . . A 34 LEU CD2 . 19879 1 387 . 1 1 34 34 LEU N N 15 117.715 0.015 13 1 . . . A 34 LEU N . 19879 1 388 . 1 1 35 35 LEU H H 1 7.219 0.002 19 1 . . . A 35 LEU H . 19879 1 389 . 1 1 35 35 LEU HA H 1 4.565 0.009 18 1 . . . A 35 LEU HA . 19879 1 390 . 1 1 35 35 LEU HB2 H 1 1.268 0.006 8 2 . . . A 35 LEU HB2 . 19879 1 391 . 1 1 35 35 LEU HB3 H 1 1.119 0.006 11 2 . . . A 35 LEU HB3 . 19879 1 392 . 1 1 35 35 LEU HG H 1 1.659 0.011 7 1 . . . A 35 LEU HG . 19879 1 393 . 1 1 35 35 LEU HD11 H 1 0.738 0.011 18 2 . . . A 35 LEU HD11 . 19879 1 394 . 1 1 35 35 LEU HD12 H 1 0.738 0.011 18 2 . . . A 35 LEU HD12 . 19879 1 395 . 1 1 35 35 LEU HD13 H 1 0.738 0.011 18 2 . . . A 35 LEU HD13 . 19879 1 396 . 1 1 35 35 LEU HD21 H 1 0.738 0.011 18 2 . . . A 35 LEU HD21 . 19879 1 397 . 1 1 35 35 LEU HD22 H 1 0.738 0.011 18 2 . . . A 35 LEU HD22 . 19879 1 398 . 1 1 35 35 LEU HD23 H 1 0.738 0.011 18 2 . . . A 35 LEU HD23 . 19879 1 399 . 1 1 35 35 LEU CA C 13 52.823 0.037 11 1 . . . A 35 LEU CA . 19879 1 400 . 1 1 35 35 LEU CB C 13 46.726 0.030 11 1 . . . A 35 LEU CB . 19879 1 401 . 1 1 35 35 LEU CD1 C 13 25.326 0.014 5 2 . . . A 35 LEU CD1 . 19879 1 402 . 1 1 35 35 LEU CD2 C 13 26.249 0.045 7 2 . . . A 35 LEU CD2 . 19879 1 403 . 1 1 35 35 LEU N N 15 119.920 0.018 17 1 . . . A 35 LEU N . 19879 1 404 . 1 1 36 36 THR H H 1 8.948 0.002 22 1 . . . A 36 THR H . 19879 1 405 . 1 1 36 36 THR HA H 1 4.743 0.011 13 1 . . . A 36 THR HA . 19879 1 406 . 1 1 36 36 THR HB H 1 4.606 0.009 11 1 . . . A 36 THR HB . 19879 1 407 . 1 1 36 36 THR HG21 H 1 1.155 0.008 9 1 . . . A 36 THR HG21 . 19879 1 408 . 1 1 36 36 THR HG22 H 1 1.155 0.008 9 1 . . . A 36 THR HG22 . 19879 1 409 . 1 1 36 36 THR HG23 H 1 1.155 0.008 9 1 . . . A 36 THR HG23 . 19879 1 410 . 1 1 36 36 THR CA C 13 59.034 0.028 9 1 . . . A 36 THR CA . 19879 1 411 . 1 1 36 36 THR CB C 13 68.143 0.070 5 1 . . . A 36 THR CB . 19879 1 412 . 1 1 36 36 THR CG2 C 13 20.891 0.004 3 1 . . . A 36 THR CG2 . 19879 1 413 . 1 1 36 36 THR N N 15 115.405 0.031 19 1 . . . A 36 THR N . 19879 1 414 . 1 1 37 37 PRO HA H 1 4.087 0.003 7 1 . . . A 37 PRO HA . 19879 1 415 . 1 1 37 37 PRO HB2 H 1 2.385 0.006 5 2 . . . A 37 PRO HB2 . 19879 1 416 . 1 1 37 37 PRO HB3 H 1 1.943 0.008 4 2 . . . A 37 PRO HB3 . 19879 1 417 . 1 1 37 37 PRO HG2 H 1 2.197 0.001 6 2 . . . A 37 PRO HG2 . 19879 1 418 . 1 1 37 37 PRO HG3 H 1 2.197 0.001 6 2 . . . A 37 PRO HG3 . 19879 1 419 . 1 1 37 37 PRO HD2 H 1 3.896 0.001 4 2 . . . A 37 PRO HD2 . 19879 1 420 . 1 1 37 37 PRO HD3 H 1 3.808 0.002 3 2 . . . A 37 PRO HD3 . 19879 1 421 . 1 1 37 37 PRO CA C 13 65.107 0.029 6 1 . . . A 37 PRO CA . 19879 1 422 . 1 1 37 37 PRO CB C 13 30.837 0.000 2 1 . . . A 37 PRO CB . 19879 1 423 . 1 1 37 37 PRO CG C 13 27.302 0.057 3 1 . . . A 37 PRO CG . 19879 1 424 . 1 1 37 37 PRO CD C 13 49.681 0.016 7 1 . . . A 37 PRO CD . 19879 1 425 . 1 1 38 38 ALA H H 1 7.975 0.001 20 1 . . . A 38 ALA H . 19879 1 426 . 1 1 38 38 ALA HA H 1 4.100 0.004 8 1 . . . A 38 ALA HA . 19879 1 427 . 1 1 38 38 ALA HB1 H 1 1.337 0.006 7 1 . . . A 38 ALA HB1 . 19879 1 428 . 1 1 38 38 ALA HB2 H 1 1.337 0.006 7 1 . . . A 38 ALA HB2 . 19879 1 429 . 1 1 38 38 ALA HB3 H 1 1.337 0.006 7 1 . . . A 38 ALA HB3 . 19879 1 430 . 1 1 38 38 ALA CA C 13 54.287 0.061 4 1 . . . A 38 ALA CA . 19879 1 431 . 1 1 38 38 ALA CB C 13 17.689 0.069 3 1 . . . A 38 ALA CB . 19879 1 432 . 1 1 38 38 ALA N N 15 119.090 0.032 20 1 . . . A 38 ALA N . 19879 1 433 . 1 1 39 39 GLU H H 1 7.592 0.002 21 1 . . . A 39 GLU H . 19879 1 434 . 1 1 39 39 GLU HA H 1 3.785 0.006 6 1 . . . A 39 GLU HA . 19879 1 435 . 1 1 39 39 GLU HB2 H 1 2.093 0.004 3 2 . . . A 39 GLU HB2 . 19879 1 436 . 1 1 39 39 GLU HB3 H 1 1.213 0.000 1 2 . . . A 39 GLU HB3 . 19879 1 437 . 1 1 39 39 GLU CA C 13 58.284 0.089 5 1 . . . A 39 GLU CA . 19879 1 438 . 1 1 39 39 GLU CB C 13 29.256 0.012 2 1 . . . A 39 GLU CB . 19879 1 439 . 1 1 39 39 GLU N N 15 120.475 0.042 18 1 . . . A 39 GLU N . 19879 1 440 . 1 1 40 40 LEU H H 1 7.878 0.009 14 1 . . . A 40 LEU H . 19879 1 441 . 1 1 40 40 LEU HA H 1 3.827 0.010 5 1 . . . A 40 LEU HA . 19879 1 442 . 1 1 40 40 LEU HB2 H 1 1.974 0.012 2 2 . . . A 40 LEU HB2 . 19879 1 443 . 1 1 40 40 LEU HB3 H 1 1.368 0.008 7 2 . . . A 40 LEU HB3 . 19879 1 444 . 1 1 40 40 LEU HG H 1 1.529 0.009 3 1 . . . A 40 LEU HG . 19879 1 445 . 1 1 40 40 LEU HD11 H 1 0.841 0.009 8 2 . . . A 40 LEU HD11 . 19879 1 446 . 1 1 40 40 LEU HD12 H 1 0.841 0.009 8 2 . . . A 40 LEU HD12 . 19879 1 447 . 1 1 40 40 LEU HD13 H 1 0.841 0.009 8 2 . . . A 40 LEU HD13 . 19879 1 448 . 1 1 40 40 LEU HD21 H 1 0.841 0.009 8 2 . . . A 40 LEU HD21 . 19879 1 449 . 1 1 40 40 LEU HD22 H 1 0.841 0.009 8 2 . . . A 40 LEU HD22 . 19879 1 450 . 1 1 40 40 LEU HD23 H 1 0.841 0.009 8 2 . . . A 40 LEU HD23 . 19879 1 451 . 1 1 40 40 LEU CA C 13 58.019 0.020 3 1 . . . A 40 LEU CA . 19879 1 452 . 1 1 40 40 LEU CB C 13 40.944 0.065 3 1 . . . A 40 LEU CB . 19879 1 453 . 1 1 40 40 LEU CD1 C 13 25.157 0.095 4 2 . . . A 40 LEU CD1 . 19879 1 454 . 1 1 40 40 LEU CD2 C 13 25.157 0.095 4 2 . . . A 40 LEU CD2 . 19879 1 455 . 1 1 40 40 LEU N N 15 118.126 0.032 13 1 . . . A 40 LEU N . 19879 1 456 . 1 1 41 41 GLN H H 1 7.957 0.005 20 1 . . . A 41 GLN H . 19879 1 457 . 1 1 41 41 GLN HA H 1 3.711 0.010 11 1 . . . A 41 GLN HA . 19879 1 458 . 1 1 41 41 GLN HB2 H 1 2.084 0.009 7 2 . . . A 41 GLN HB2 . 19879 1 459 . 1 1 41 41 GLN HB3 H 1 2.084 0.009 7 2 . . . A 41 GLN HB3 . 19879 1 460 . 1 1 41 41 GLN HG2 H 1 2.398 0.005 3 2 . . . A 41 GLN HG2 . 19879 1 461 . 1 1 41 41 GLN HG3 H 1 2.341 0.005 2 2 . . . A 41 GLN HG3 . 19879 1 462 . 1 1 41 41 GLN HE21 H 1 7.790 0.001 8 2 . . . A 41 GLN HE21 . 19879 1 463 . 1 1 41 41 GLN HE22 H 1 6.812 0.001 8 2 . . . A 41 GLN HE22 . 19879 1 464 . 1 1 41 41 GLN CA C 13 57.560 0.064 7 1 . . . A 41 GLN CA . 19879 1 465 . 1 1 41 41 GLN CB C 13 27.534 0.029 3 1 . . . A 41 GLN CB . 19879 1 466 . 1 1 41 41 GLN CG C 13 32.790 0.000 1 1 . . . A 41 GLN CG . 19879 1 467 . 1 1 41 41 GLN N N 15 116.956 0.024 19 1 . . . A 41 GLN N . 19879 1 468 . 1 1 41 41 GLN NE2 N 15 115.384 0.017 16 1 . . . A 41 GLN NE2 . 19879 1 469 . 1 1 42 42 GLU H H 1 7.676 0.002 17 1 . . . A 42 GLU H . 19879 1 470 . 1 1 42 42 GLU HA H 1 4.035 0.009 13 1 . . . A 42 GLU HA . 19879 1 471 . 1 1 42 42 GLU HB2 H 1 2.343 0.011 7 2 . . . A 42 GLU HB2 . 19879 1 472 . 1 1 42 42 GLU HB3 H 1 2.203 0.008 6 2 . . . A 42 GLU HB3 . 19879 1 473 . 1 1 42 42 GLU HG2 H 1 2.578 0.012 13 2 . . . A 42 GLU HG2 . 19879 1 474 . 1 1 42 42 GLU HG3 H 1 2.578 0.012 13 2 . . . A 42 GLU HG3 . 19879 1 475 . 1 1 42 42 GLU CA C 13 58.865 0.036 6 1 . . . A 42 GLU CA . 19879 1 476 . 1 1 42 42 GLU CB C 13 29.099 0.044 8 1 . . . A 42 GLU CB . 19879 1 477 . 1 1 42 42 GLU CG C 13 36.210 0.048 6 1 . . . A 42 GLU CG . 19879 1 478 . 1 1 42 42 GLU N N 15 117.014 0.023 17 1 . . . A 42 GLU N . 19879 1 479 . 1 1 43 43 VAL H H 1 7.566 0.001 20 1 . . . A 43 VAL H . 19879 1 480 . 1 1 43 43 VAL HA H 1 3.668 0.009 13 1 . . . A 43 VAL HA . 19879 1 481 . 1 1 43 43 VAL HB H 1 2.213 0.007 9 1 . . . A 43 VAL HB . 19879 1 482 . 1 1 43 43 VAL HG11 H 1 1.009 0.011 14 2 . . . A 43 VAL HG11 . 19879 1 483 . 1 1 43 43 VAL HG12 H 1 1.009 0.011 14 2 . . . A 43 VAL HG12 . 19879 1 484 . 1 1 43 43 VAL HG13 H 1 1.009 0.011 14 2 . . . A 43 VAL HG13 . 19879 1 485 . 1 1 43 43 VAL HG21 H 1 0.884 0.010 7 2 . . . A 43 VAL HG21 . 19879 1 486 . 1 1 43 43 VAL HG22 H 1 0.884 0.010 7 2 . . . A 43 VAL HG22 . 19879 1 487 . 1 1 43 43 VAL HG23 H 1 0.884 0.010 7 2 . . . A 43 VAL HG23 . 19879 1 488 . 1 1 43 43 VAL CA C 13 65.594 0.027 8 1 . . . A 43 VAL CA . 19879 1 489 . 1 1 43 43 VAL CB C 13 30.619 0.123 5 1 . . . A 43 VAL CB . 19879 1 490 . 1 1 43 43 VAL CG1 C 13 22.380 0.062 9 2 . . . A 43 VAL CG1 . 19879 1 491 . 1 1 43 43 VAL CG2 C 13 22.380 0.062 9 2 . . . A 43 VAL CG2 . 19879 1 492 . 1 1 43 43 VAL N N 15 116.546 0.029 19 1 . . . A 43 VAL N . 19879 1 493 . 1 1 44 44 LEU H H 1 8.199 0.006 27 1 . . . A 44 LEU H . 19879 1 494 . 1 1 44 44 LEU HA H 1 3.945 0.007 16 1 . . . A 44 LEU HA . 19879 1 495 . 1 1 44 44 LEU HB2 H 1 1.774 0.016 9 2 . . . A 44 LEU HB2 . 19879 1 496 . 1 1 44 44 LEU HB3 H 1 1.439 0.010 11 2 . . . A 44 LEU HB3 . 19879 1 497 . 1 1 44 44 LEU HD11 H 1 0.797 0.007 5 2 . . . A 44 LEU HD11 . 19879 1 498 . 1 1 44 44 LEU HD12 H 1 0.797 0.007 5 2 . . . A 44 LEU HD12 . 19879 1 499 . 1 1 44 44 LEU HD13 H 1 0.797 0.007 5 2 . . . A 44 LEU HD13 . 19879 1 500 . 1 1 44 44 LEU HD21 H 1 0.742 0.004 3 2 . . . A 44 LEU HD21 . 19879 1 501 . 1 1 44 44 LEU HD22 H 1 0.742 0.004 3 2 . . . A 44 LEU HD22 . 19879 1 502 . 1 1 44 44 LEU HD23 H 1 0.742 0.004 3 2 . . . A 44 LEU HD23 . 19879 1 503 . 1 1 44 44 LEU CA C 13 56.364 0.039 9 1 . . . A 44 LEU CA . 19879 1 504 . 1 1 44 44 LEU CB C 13 40.548 0.100 6 1 . . . A 44 LEU CB . 19879 1 505 . 1 1 44 44 LEU CG C 13 24.890 0.000 1 1 . . . A 44 LEU CG . 19879 1 506 . 1 1 44 44 LEU CD1 C 13 21.553 0.001 2 2 . . . A 44 LEU CD1 . 19879 1 507 . 1 1 44 44 LEU CD2 C 13 21.553 0.001 2 2 . . . A 44 LEU CD2 . 19879 1 508 . 1 1 44 44 LEU N N 15 118.168 0.045 23 1 . . . A 44 LEU N . 19879 1 509 . 1 1 45 45 ASP H H 1 7.776 0.001 19 1 . . . A 45 ASP H . 19879 1 510 . 1 1 45 45 ASP HA H 1 4.478 0.009 11 1 . . . A 45 ASP HA . 19879 1 511 . 1 1 45 45 ASP HB2 H 1 2.654 0.005 12 2 . . . A 45 ASP HB2 . 19879 1 512 . 1 1 45 45 ASP HB3 H 1 2.654 0.005 12 2 . . . A 45 ASP HB3 . 19879 1 513 . 1 1 45 45 ASP CA C 13 54.734 0.055 4 1 . . . A 45 ASP CA . 19879 1 514 . 1 1 45 45 ASP CB C 13 40.556 0.036 3 1 . . . A 45 ASP CB . 19879 1 515 . 1 1 45 45 ASP N N 15 116.834 0.045 17 1 . . . A 45 ASP N . 19879 1 516 . 1 1 46 46 LEU H H 1 7.548 0.003 23 1 . . . A 46 LEU H . 19879 1 517 . 1 1 46 46 LEU HA H 1 4.442 0.005 16 1 . . . A 46 LEU HA . 19879 1 518 . 1 1 46 46 LEU HB2 H 1 2.069 0.011 9 2 . . . A 46 LEU HB2 . 19879 1 519 . 1 1 46 46 LEU HB3 H 1 1.332 0.008 9 2 . . . A 46 LEU HB3 . 19879 1 520 . 1 1 46 46 LEU HG H 1 2.039 0.006 4 1 . . . A 46 LEU HG . 19879 1 521 . 1 1 46 46 LEU HD11 H 1 0.893 0.007 8 2 . . . A 46 LEU HD11 . 19879 1 522 . 1 1 46 46 LEU HD12 H 1 0.893 0.007 8 2 . . . A 46 LEU HD12 . 19879 1 523 . 1 1 46 46 LEU HD13 H 1 0.893 0.007 8 2 . . . A 46 LEU HD13 . 19879 1 524 . 1 1 46 46 LEU HD21 H 1 0.847 0.008 15 2 . . . A 46 LEU HD21 . 19879 1 525 . 1 1 46 46 LEU HD22 H 1 0.847 0.008 15 2 . . . A 46 LEU HD22 . 19879 1 526 . 1 1 46 46 LEU HD23 H 1 0.847 0.008 15 2 . . . A 46 LEU HD23 . 19879 1 527 . 1 1 46 46 LEU CA C 13 54.059 0.063 10 1 . . . A 46 LEU CA . 19879 1 528 . 1 1 46 46 LEU CB C 13 41.147 0.073 7 1 . . . A 46 LEU CB . 19879 1 529 . 1 1 46 46 LEU CG C 13 25.654 0.037 3 1 . . . A 46 LEU CG . 19879 1 530 . 1 1 46 46 LEU CD1 C 13 21.927 0.069 5 2 . . . A 46 LEU CD1 . 19879 1 531 . 1 1 46 46 LEU CD2 C 13 26.674 0.051 8 2 . . . A 46 LEU CD2 . 19879 1 532 . 1 1 46 46 LEU N N 15 121.360 0.034 20 1 . . . A 46 LEU N . 19879 1 533 . 1 1 47 47 LYS H H 1 8.586 0.001 24 1 . . . A 47 LYS H . 19879 1 534 . 1 1 47 47 LYS HA H 1 4.177 0.006 5 1 . . . A 47 LYS HA . 19879 1 535 . 1 1 47 47 LYS HB2 H 1 1.979 0.006 2 2 . . . A 47 LYS HB2 . 19879 1 536 . 1 1 47 47 LYS HB3 H 1 1.979 0.006 2 2 . . . A 47 LYS HB3 . 19879 1 537 . 1 1 47 47 LYS HG2 H 1 1.491 0.000 1 2 . . . A 47 LYS HG2 . 19879 1 538 . 1 1 47 47 LYS HG3 H 1 1.491 0.000 1 2 . . . A 47 LYS HG3 . 19879 1 539 . 1 1 47 47 LYS HD2 H 1 1.614 0.000 1 2 . . . A 47 LYS HD2 . 19879 1 540 . 1 1 47 47 LYS HD3 H 1 1.614 0.000 1 2 . . . A 47 LYS HD3 . 19879 1 541 . 1 1 47 47 LYS HE2 H 1 3.007 0.000 2 2 . . . A 47 LYS HE2 . 19879 1 542 . 1 1 47 47 LYS HE3 H 1 3.007 0.000 2 2 . . . A 47 LYS HE3 . 19879 1 543 . 1 1 47 47 LYS CA C 13 57.459 0.025 3 1 . . . A 47 LYS CA . 19879 1 544 . 1 1 47 47 LYS CB C 13 32.785 0.028 2 1 . . . A 47 LYS CB . 19879 1 545 . 1 1 47 47 LYS CG C 13 24.330 0.000 1 1 . . . A 47 LYS CG . 19879 1 546 . 1 1 47 47 LYS CD C 13 27.665 0.000 1 1 . . . A 47 LYS CD . 19879 1 547 . 1 1 47 47 LYS CE C 13 41.574 0.000 1 1 . . . A 47 LYS CE . 19879 1 548 . 1 1 47 47 LYS N N 15 116.693 0.040 22 1 . . . A 47 LYS N . 19879 1 549 . 1 1 48 48 THR H H 1 7.459 0.003 25 1 . . . A 48 THR H . 19879 1 550 . 1 1 48 48 THR HA H 1 5.013 0.006 13 1 . . . A 48 THR HA . 19879 1 551 . 1 1 48 48 THR HB H 1 4.597 0.007 10 1 . . . A 48 THR HB . 19879 1 552 . 1 1 48 48 THR HG21 H 1 1.246 0.011 9 1 . . . A 48 THR HG21 . 19879 1 553 . 1 1 48 48 THR HG22 H 1 1.246 0.011 9 1 . . . A 48 THR HG22 . 19879 1 554 . 1 1 48 48 THR HG23 H 1 1.246 0.011 9 1 . . . A 48 THR HG23 . 19879 1 555 . 1 1 48 48 THR CA C 13 57.421 0.053 7 1 . . . A 48 THR CA . 19879 1 556 . 1 1 48 48 THR CB C 13 69.457 0.043 4 1 . . . A 48 THR CB . 19879 1 557 . 1 1 48 48 THR CG2 C 13 21.118 0.152 4 1 . . . A 48 THR CG2 . 19879 1 558 . 1 1 48 48 THR N N 15 107.567 0.016 24 1 . . . A 48 THR N . 19879 1 559 . 1 1 49 49 PRO HA H 1 4.336 0.006 13 1 . . . A 49 PRO HA . 19879 1 560 . 1 1 49 49 PRO HB2 H 1 2.383 0.003 6 2 . . . A 49 PRO HB2 . 19879 1 561 . 1 1 49 49 PRO HB3 H 1 1.914 0.006 5 2 . . . A 49 PRO HB3 . 19879 1 562 . 1 1 49 49 PRO HG2 H 1 2.151 0.000 1 2 . . . A 49 PRO HG2 . 19879 1 563 . 1 1 49 49 PRO HG3 H 1 2.151 0.000 1 2 . . . A 49 PRO HG3 . 19879 1 564 . 1 1 49 49 PRO HD2 H 1 3.920 0.006 6 2 . . . A 49 PRO HD2 . 19879 1 565 . 1 1 49 49 PRO HD3 H 1 3.920 0.006 6 2 . . . A 49 PRO HD3 . 19879 1 566 . 1 1 49 49 PRO CA C 13 64.167 0.051 7 1 . . . A 49 PRO CA . 19879 1 567 . 1 1 49 49 PRO CB C 13 31.248 0.101 6 1 . . . A 49 PRO CB . 19879 1 568 . 1 1 49 49 PRO CG C 13 26.967 0.000 1 1 . . . A 49 PRO CG . 19879 1 569 . 1 1 49 49 PRO CD C 13 50.345 0.000 1 1 . . . A 49 PRO CD . 19879 1 570 . 1 1 50 50 GLU H H 1 9.036 0.002 27 1 . . . A 50 GLU H . 19879 1 571 . 1 1 50 50 GLU HA H 1 3.818 0.007 8 1 . . . A 50 GLU HA . 19879 1 572 . 1 1 50 50 GLU HB2 H 1 2.091 0.000 1 2 . . . A 50 GLU HB2 . 19879 1 573 . 1 1 50 50 GLU HB3 H 1 1.883 0.011 7 2 . . . A 50 GLU HB3 . 19879 1 574 . 1 1 50 50 GLU HG2 H 1 2.318 0.002 5 2 . . . A 50 GLU HG2 . 19879 1 575 . 1 1 50 50 GLU HG3 H 1 2.154 0.016 3 2 . . . A 50 GLU HG3 . 19879 1 576 . 1 1 50 50 GLU CA C 13 60.106 0.034 5 1 . . . A 50 GLU CA . 19879 1 577 . 1 1 50 50 GLU CB C 13 28.104 0.041 3 1 . . . A 50 GLU CB . 19879 1 578 . 1 1 50 50 GLU CG C 13 36.181 0.055 4 1 . . . A 50 GLU CG . 19879 1 579 . 1 1 50 50 GLU N N 15 117.217 0.032 25 1 . . . A 50 GLU N . 19879 1 580 . 1 1 51 51 GLU H H 1 7.561 0.001 24 1 . . . A 51 GLU H . 19879 1 581 . 1 1 51 51 GLU HA H 1 3.911 0.001 2 1 . . . A 51 GLU HA . 19879 1 582 . 1 1 51 51 GLU HB2 H 1 2.140 0.012 3 2 . . . A 51 GLU HB2 . 19879 1 583 . 1 1 51 51 GLU HB3 H 1 2.140 0.012 3 2 . . . A 51 GLU HB3 . 19879 1 584 . 1 1 51 51 GLU HG2 H 1 2.253 0.003 3 2 . . . A 51 GLU HG2 . 19879 1 585 . 1 1 51 51 GLU HG3 H 1 2.253 0.003 3 2 . . . A 51 GLU HG3 . 19879 1 586 . 1 1 51 51 GLU CA C 13 58.607 0.000 1 1 . . . A 51 GLU CA . 19879 1 587 . 1 1 51 51 GLU CB C 13 30.604 0.024 2 1 . . . A 51 GLU CB . 19879 1 588 . 1 1 51 51 GLU CG C 13 36.748 0.000 1 1 . . . A 51 GLU CG . 19879 1 589 . 1 1 51 51 GLU N N 15 117.482 0.036 22 1 . . . A 51 GLU N . 19879 1 590 . 1 1 52 52 GLN H H 1 8.125 0.003 26 1 . . . A 52 GLN H . 19879 1 591 . 1 1 52 52 GLN HA H 1 3.789 0.005 8 1 . . . A 52 GLN HA . 19879 1 592 . 1 1 52 52 GLN HB2 H 1 2.250 0.013 3 2 . . . A 52 GLN HB2 . 19879 1 593 . 1 1 52 52 GLN HB3 H 1 1.482 0.006 4 2 . . . A 52 GLN HB3 . 19879 1 594 . 1 1 52 52 GLN HG2 H 1 2.603 0.007 5 2 . . . A 52 GLN HG2 . 19879 1 595 . 1 1 52 52 GLN HG3 H 1 2.523 0.006 4 2 . . . A 52 GLN HG3 . 19879 1 596 . 1 1 52 52 GLN HE21 H 1 6.890 0.002 11 2 . . . A 52 GLN HE21 . 19879 1 597 . 1 1 52 52 GLN HE22 H 1 6.406 0.004 7 2 . . . A 52 GLN HE22 . 19879 1 598 . 1 1 52 52 GLN CA C 13 58.970 0.033 6 1 . . . A 52 GLN CA . 19879 1 599 . 1 1 52 52 GLN CB C 13 27.522 0.005 2 1 . . . A 52 GLN CB . 19879 1 600 . 1 1 52 52 GLN CG C 13 32.929 0.000 1 1 . . . A 52 GLN CG . 19879 1 601 . 1 1 52 52 GLN N N 15 118.967 0.032 21 1 . . . A 52 GLN N . 19879 1 602 . 1 1 52 52 GLN NE2 N 15 107.520 0.014 13 1 . . . A 52 GLN NE2 . 19879 1 603 . 1 1 53 53 ALA H H 1 8.698 0.002 24 1 . . . A 53 ALA H . 19879 1 604 . 1 1 53 53 ALA HA H 1 3.747 0.012 5 1 . . . A 53 ALA HA . 19879 1 605 . 1 1 53 53 ALA HB1 H 1 1.375 0.006 10 1 . . . A 53 ALA HB1 . 19879 1 606 . 1 1 53 53 ALA HB2 H 1 1.375 0.006 10 1 . . . A 53 ALA HB2 . 19879 1 607 . 1 1 53 53 ALA HB3 H 1 1.375 0.006 10 1 . . . A 53 ALA HB3 . 19879 1 608 . 1 1 53 53 ALA CA C 13 54.759 0.011 3 1 . . . A 53 ALA CA . 19879 1 609 . 1 1 53 53 ALA CB C 13 18.354 0.071 6 1 . . . A 53 ALA CB . 19879 1 610 . 1 1 53 53 ALA N N 15 119.946 0.011 20 1 . . . A 53 ALA N . 19879 1 611 . 1 1 54 54 LYS H H 1 7.647 0.004 15 1 . . . A 54 LYS H . 19879 1 612 . 1 1 54 54 LYS HA H 1 3.692 0.018 5 1 . . . A 54 LYS HA . 19879 1 613 . 1 1 54 54 LYS HB2 H 1 1.785 0.007 3 2 . . . A 54 LYS HB2 . 19879 1 614 . 1 1 54 54 LYS HB3 H 1 1.785 0.007 3 2 . . . A 54 LYS HB3 . 19879 1 615 . 1 1 54 54 LYS HG2 H 1 1.564 0.000 1 2 . . . A 54 LYS HG2 . 19879 1 616 . 1 1 54 54 LYS HG3 H 1 1.321 0.006 5 2 . . . A 54 LYS HG3 . 19879 1 617 . 1 1 54 54 LYS HD2 H 1 1.606 0.000 1 2 . . . A 54 LYS HD2 . 19879 1 618 . 1 1 54 54 LYS HD3 H 1 1.567 0.000 1 2 . . . A 54 LYS HD3 . 19879 1 619 . 1 1 54 54 LYS HE2 H 1 2.827 0.011 6 2 . . . A 54 LYS HE2 . 19879 1 620 . 1 1 54 54 LYS HE3 H 1 2.827 0.011 6 2 . . . A 54 LYS HE3 . 19879 1 621 . 1 1 54 54 LYS CA C 13 59.136 0.003 2 1 . . . A 54 LYS CA . 19879 1 622 . 1 1 54 54 LYS CB C 13 31.793 0.036 2 1 . . . A 54 LYS CB . 19879 1 623 . 1 1 54 54 LYS CG C 13 25.626 0.024 6 1 . . . A 54 LYS CG . 19879 1 624 . 1 1 54 54 LYS CD C 13 28.699 0.116 3 1 . . . A 54 LYS CD . 19879 1 625 . 1 1 54 54 LYS CE C 13 41.430 0.000 1 1 . . . A 54 LYS CE . 19879 1 626 . 1 1 54 54 LYS N N 15 115.558 0.026 14 1 . . . A 54 LYS N . 19879 1 627 . 1 1 55 55 LYS H H 1 7.593 0.002 17 1 . . . A 55 LYS H . 19879 1 628 . 1 1 55 55 LYS HA H 1 3.852 0.003 12 1 . . . A 55 LYS HA . 19879 1 629 . 1 1 55 55 LYS HB2 H 1 1.661 0.002 3 2 . . . A 55 LYS HB2 . 19879 1 630 . 1 1 55 55 LYS HB3 H 1 1.597 0.005 3 2 . . . A 55 LYS HB3 . 19879 1 631 . 1 1 55 55 LYS HG2 H 1 1.015 0.005 3 2 . . . A 55 LYS HG2 . 19879 1 632 . 1 1 55 55 LYS HG3 H 1 1.015 0.005 3 2 . . . A 55 LYS HG3 . 19879 1 633 . 1 1 55 55 LYS HD2 H 1 1.464 0.002 9 2 . . . A 55 LYS HD2 . 19879 1 634 . 1 1 55 55 LYS HD3 H 1 1.464 0.002 9 2 . . . A 55 LYS HD3 . 19879 1 635 . 1 1 55 55 LYS HE2 H 1 2.747 0.004 8 2 . . . A 55 LYS HE2 . 19879 1 636 . 1 1 55 55 LYS HE3 H 1 2.613 0.004 6 2 . . . A 55 LYS HE3 . 19879 1 637 . 1 1 55 55 LYS CA C 13 56.369 0.113 4 1 . . . A 55 LYS CA . 19879 1 638 . 1 1 55 55 LYS CB C 13 30.101 0.033 9 1 . . . A 55 LYS CB . 19879 1 639 . 1 1 55 55 LYS CD C 13 26.503 0.059 8 1 . . . A 55 LYS CD . 19879 1 640 . 1 1 55 55 LYS CE C 13 40.841 0.066 10 1 . . . A 55 LYS CE . 19879 1 641 . 1 1 55 55 LYS N N 15 119.514 0.036 16 1 . . . A 55 LYS N . 19879 1 642 . 1 1 56 56 LEU H H 1 8.035 0.003 21 1 . . . A 56 LEU H . 19879 1 643 . 1 1 56 56 LEU HA H 1 3.835 0.004 9 1 . . . A 56 LEU HA . 19879 1 644 . 1 1 56 56 LEU HB2 H 1 1.878 0.008 5 2 . . . A 56 LEU HB2 . 19879 1 645 . 1 1 56 56 LEU HB3 H 1 1.497 0.012 6 2 . . . A 56 LEU HB3 . 19879 1 646 . 1 1 56 56 LEU HD11 H 1 0.822 0.003 4 2 . . . A 56 LEU HD11 . 19879 1 647 . 1 1 56 56 LEU HD12 H 1 0.822 0.003 4 2 . . . A 56 LEU HD12 . 19879 1 648 . 1 1 56 56 LEU HD13 H 1 0.822 0.003 4 2 . . . A 56 LEU HD13 . 19879 1 649 . 1 1 56 56 LEU HD21 H 1 0.746 0.000 1 2 . . . A 56 LEU HD21 . 19879 1 650 . 1 1 56 56 LEU HD22 H 1 0.746 0.000 1 2 . . . A 56 LEU HD22 . 19879 1 651 . 1 1 56 56 LEU HD23 H 1 0.746 0.000 1 2 . . . A 56 LEU HD23 . 19879 1 652 . 1 1 56 56 LEU CA C 13 57.881 0.104 7 1 . . . A 56 LEU CA . 19879 1 653 . 1 1 56 56 LEU CB C 13 41.062 0.125 5 1 . . . A 56 LEU CB . 19879 1 654 . 1 1 56 56 LEU CG C 13 26.431 0.000 1 1 . . . A 56 LEU CG . 19879 1 655 . 1 1 56 56 LEU CD1 C 13 23.984 0.000 1 2 . . . A 56 LEU CD1 . 19879 1 656 . 1 1 56 56 LEU CD2 C 13 23.984 0.000 1 2 . . . A 56 LEU CD2 . 19879 1 657 . 1 1 56 56 LEU N N 15 118.162 0.058 19 1 . . . A 56 LEU N . 19879 1 658 . 1 1 57 57 ILE H H 1 7.769 0.004 20 1 . . . A 57 ILE H . 19879 1 659 . 1 1 57 57 ILE HA H 1 3.532 0.007 17 1 . . . A 57 ILE HA . 19879 1 660 . 1 1 57 57 ILE HB H 1 1.954 0.006 14 1 . . . A 57 ILE HB . 19879 1 661 . 1 1 57 57 ILE HG12 H 1 1.289 0.011 6 2 . . . A 57 ILE HG12 . 19879 1 662 . 1 1 57 57 ILE HG13 H 1 1.230 0.002 3 2 . . . A 57 ILE HG13 . 19879 1 663 . 1 1 57 57 ILE HG21 H 1 0.720 0.007 19 1 . . . A 57 ILE HG21 . 19879 1 664 . 1 1 57 57 ILE HG22 H 1 0.720 0.007 19 1 . . . A 57 ILE HG22 . 19879 1 665 . 1 1 57 57 ILE HG23 H 1 0.720 0.007 19 1 . . . A 57 ILE HG23 . 19879 1 666 . 1 1 57 57 ILE HD11 H 1 0.552 0.008 17 1 . . . A 57 ILE HD11 . 19879 1 667 . 1 1 57 57 ILE HD12 H 1 0.552 0.008 17 1 . . . A 57 ILE HD12 . 19879 1 668 . 1 1 57 57 ILE HD13 H 1 0.552 0.008 17 1 . . . A 57 ILE HD13 . 19879 1 669 . 1 1 57 57 ILE CA C 13 62.607 0.061 7 1 . . . A 57 ILE CA . 19879 1 670 . 1 1 57 57 ILE CB C 13 35.192 0.110 9 1 . . . A 57 ILE CB . 19879 1 671 . 1 1 57 57 ILE CG1 C 13 27.827 0.006 2 1 . . . A 57 ILE CG1 . 19879 1 672 . 1 1 57 57 ILE CG2 C 13 17.615 0.027 10 1 . . . A 57 ILE CG2 . 19879 1 673 . 1 1 57 57 ILE CD1 C 13 10.780 0.015 10 1 . . . A 57 ILE CD1 . 19879 1 674 . 1 1 57 57 ILE N N 15 116.360 0.080 19 1 . . . A 57 ILE N . 19879 1 675 . 1 1 58 58 ASP H H 1 7.859 0.001 22 1 . . . A 58 ASP H . 19879 1 676 . 1 1 58 58 ASP HA H 1 4.236 0.007 8 1 . . . A 58 ASP HA . 19879 1 677 . 1 1 58 58 ASP HB2 H 1 2.742 0.005 7 2 . . . A 58 ASP HB2 . 19879 1 678 . 1 1 58 58 ASP HB3 H 1 2.513 0.010 5 2 . . . A 58 ASP HB3 . 19879 1 679 . 1 1 58 58 ASP CA C 13 57.080 0.041 4 1 . . . A 58 ASP CA . 19879 1 680 . 1 1 58 58 ASP CB C 13 39.997 0.035 3 1 . . . A 58 ASP CB . 19879 1 681 . 1 1 58 58 ASP N N 15 121.683 0.022 22 1 . . . A 58 ASP N . 19879 1 682 . 1 1 59 59 PHE H H 1 7.968 0.004 22 1 . . . A 59 PHE H . 19879 1 683 . 1 1 59 59 PHE HA H 1 4.450 0.014 7 1 . . . A 59 PHE HA . 19879 1 684 . 1 1 59 59 PHE HB2 H 1 3.248 0.023 6 2 . . . A 59 PHE HB2 . 19879 1 685 . 1 1 59 59 PHE HB3 H 1 3.248 0.023 6 2 . . . A 59 PHE HB3 . 19879 1 686 . 1 1 59 59 PHE HD1 H 1 6.998 0.006 7 3 . . . A 59 PHE HD1 . 19879 1 687 . 1 1 59 59 PHE HD2 H 1 6.998 0.006 7 3 . . . A 59 PHE HD2 . 19879 1 688 . 1 1 59 59 PHE HE1 H 1 7.301 0.006 11 3 . . . A 59 PHE HE1 . 19879 1 689 . 1 1 59 59 PHE HE2 H 1 7.301 0.006 11 3 . . . A 59 PHE HE2 . 19879 1 690 . 1 1 59 59 PHE CA C 13 57.353 0.020 5 1 . . . A 59 PHE CA . 19879 1 691 . 1 1 59 59 PHE CB C 13 36.750 0.000 1 1 . . . A 59 PHE CB . 19879 1 692 . 1 1 59 59 PHE N N 15 115.587 0.029 21 1 . . . A 59 PHE N . 19879 1 693 . 1 1 60 60 ILE H H 1 7.787 0.003 12 1 . . . A 60 ILE H . 19879 1 694 . 1 1 60 60 ILE HA H 1 3.784 0.009 7 1 . . . A 60 ILE HA . 19879 1 695 . 1 1 60 60 ILE HB H 1 1.814 0.002 3 1 . . . A 60 ILE HB . 19879 1 696 . 1 1 60 60 ILE HG21 H 1 0.807 0.001 6 1 . . . A 60 ILE HG21 . 19879 1 697 . 1 1 60 60 ILE HG22 H 1 0.807 0.001 6 1 . . . A 60 ILE HG22 . 19879 1 698 . 1 1 60 60 ILE HG23 H 1 0.807 0.001 6 1 . . . A 60 ILE HG23 . 19879 1 699 . 1 1 60 60 ILE HD11 H 1 0.808 0.005 4 1 . . . A 60 ILE HD11 . 19879 1 700 . 1 1 60 60 ILE HD12 H 1 0.808 0.005 4 1 . . . A 60 ILE HD12 . 19879 1 701 . 1 1 60 60 ILE HD13 H 1 0.808 0.005 4 1 . . . A 60 ILE HD13 . 19879 1 702 . 1 1 60 60 ILE CA C 13 63.825 0.019 3 1 . . . A 60 ILE CA . 19879 1 703 . 1 1 60 60 ILE CB C 13 37.937 0.000 1 1 . . . A 60 ILE CB . 19879 1 704 . 1 1 60 60 ILE CG1 C 13 27.837 0.000 1 1 . . . A 60 ILE CG1 . 19879 1 705 . 1 1 60 60 ILE CG2 C 13 17.065 0.024 7 1 . . . A 60 ILE CG2 . 19879 1 706 . 1 1 60 60 ILE CD1 C 13 11.532 0.000 1 1 . . . A 60 ILE CD1 . 19879 1 707 . 1 1 60 60 ILE N N 15 117.997 0.034 10 1 . . . A 60 ILE N . 19879 1 708 . 1 1 61 61 LEU HA H 1 4.133 0.008 14 1 . . . A 61 LEU HA . 19879 1 709 . 1 1 61 61 LEU CA C 13 55.461 0.065 9 1 . . . A 61 LEU CA . 19879 1 710 . 1 1 61 61 LEU CB C 13 39.989 0.117 6 1 . . . A 61 LEU CB . 19879 1 711 . 1 1 61 61 LEU CG C 13 24.342 0.000 1 1 . . . A 61 LEU CG . 19879 1 712 . 1 1 61 61 LEU CD1 C 13 21.031 0.031 2 2 . . . A 61 LEU CD1 . 19879 1 713 . 1 1 61 61 LEU CD2 C 13 24.531 0.012 5 2 . . . A 61 LEU CD2 . 19879 1 stop_ save_