data_18018 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18018 _Entry.Title ; NMR structure of the putative ATPase regulatory protein YP_916642.1 from Paracoccus denitrificans ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-24 _Entry.Accession_date 2011-10-24 _Entry.Last_release_date 2011-11-29 _Entry.Original_release_date 2011-11-29 _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 NMR' _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 Pedro Serrano . . . 18018 2 Michael Geralt . . . 18018 3 Kurt Wuthrich . . . 18018 4 Edga Morales-Rios . . . 18018 5 Mariel Zarco-Zavala . . . 18018 6 Jose Garcia-Trejo . J. . 18018 7 Samit Dutta . . . 18018 8 JCSG JCSG . . . 18018 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' 'Joint Center for Structural Genomics' . 18018 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ATPase regulatory protein' . 18018 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18018 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 360 18018 '15N chemical shifts' 98 18018 '1H chemical shifts' 593 18018 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 . . 2011-11-29 2011-10-24 original author . 18018 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LL0 'BMRB Entry Tracking System' 18018 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18018 _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 the putative ATPase regulatory protein YP_916642.1 from Paracoccus denitrificans' _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 Pedro Serrano . . . 18018 1 2 Michael Geralt . . . 18018 1 3 Kurt Wuthrich . . . 18018 1 4 Samit Dutta . . . 18018 1 5 Edga Morales-Rios . . . 18018 1 6 Jose Garcia-Trejo . J. . 18018 1 7 Mariel Zarco-Zavala . . . 18018 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18018 _Assembly.ID 1 _Assembly.Name YP_916642.1 _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 YP_916642.1 1 $YP_916642.1 A . yes native no no . . . 18018 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_YP_916642.1 _Entity.Sf_category entity _Entity.Sf_framecode YP_916642.1 _Entity.Entry_ID 18018 _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 ; MTTFDDRERAHEAKFAHDAE LNFKAEARRNRLLGEWAAGL LGKTGDDARAYALTVVTSDF DEPGDEDVFRKLAADLEGKA DEETIRAKMVELRATAREQI ISEI ; _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 104 _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 11687.060 _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 BMRB 19510 . Z-subunit . . . . . 100.00 104 100.00 100.00 1.64e-65 . . . . 18018 1 2 no PDB 2LL0 . "Nmr Structure Of The Putative Atpase Regulatory Protein Yp_916642.1 From Paracoccus Denitrificans" . . . . . 100.00 104 100.00 100.00 1.64e-65 . . . . 18018 1 3 no PDB 2MDZ . "Nmr Structure Of The Paracoccus Denitrificans Z-subunit Determined In The Presence Of Adp" . . . . . 100.00 104 100.00 100.00 1.64e-65 . . . . 18018 1 4 no PDB 5DN6 . "Atp Synthase From Paracoccus Denitrificans" . . . . . 100.00 104 100.00 100.00 1.64e-65 . . . . 18018 1 5 no GB ABL70946 . "protein of unknown function DUF1476 [Paracoccus denitrificans PD1222]" . . . . . 100.00 104 100.00 100.00 1.64e-65 . . . . 18018 1 6 no REF WP_011749137 . "aldolase [Paracoccus denitrificans]" . . . . . 100.00 104 100.00 100.00 1.64e-65 . . . . 18018 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 . 18018 1 2 . THR . 18018 1 3 . THR . 18018 1 4 . PHE . 18018 1 5 . ASP . 18018 1 6 . ASP . 18018 1 7 . ARG . 18018 1 8 . GLU . 18018 1 9 . ARG . 18018 1 10 . ALA . 18018 1 11 . HIS . 18018 1 12 . GLU . 18018 1 13 . ALA . 18018 1 14 . LYS . 18018 1 15 . PHE . 18018 1 16 . ALA . 18018 1 17 . HIS . 18018 1 18 . ASP . 18018 1 19 . ALA . 18018 1 20 . GLU . 18018 1 21 . LEU . 18018 1 22 . ASN . 18018 1 23 . PHE . 18018 1 24 . LYS . 18018 1 25 . ALA . 18018 1 26 . GLU . 18018 1 27 . ALA . 18018 1 28 . ARG . 18018 1 29 . ARG . 18018 1 30 . ASN . 18018 1 31 . ARG . 18018 1 32 . LEU . 18018 1 33 . LEU . 18018 1 34 . GLY . 18018 1 35 . GLU . 18018 1 36 . TRP . 18018 1 37 . ALA . 18018 1 38 . ALA . 18018 1 39 . GLY . 18018 1 40 . LEU . 18018 1 41 . LEU . 18018 1 42 . GLY . 18018 1 43 . LYS . 18018 1 44 . THR . 18018 1 45 . GLY . 18018 1 46 . ASP . 18018 1 47 . ASP . 18018 1 48 . ALA . 18018 1 49 . ARG . 18018 1 50 . ALA . 18018 1 51 . TYR . 18018 1 52 . ALA . 18018 1 53 . LEU . 18018 1 54 . THR . 18018 1 55 . VAL . 18018 1 56 . VAL . 18018 1 57 . THR . 18018 1 58 . SER . 18018 1 59 . ASP . 18018 1 60 . PHE . 18018 1 61 . ASP . 18018 1 62 . GLU . 18018 1 63 . PRO . 18018 1 64 . GLY . 18018 1 65 . ASP . 18018 1 66 . GLU . 18018 1 67 . ASP . 18018 1 68 . VAL . 18018 1 69 . PHE . 18018 1 70 . ARG . 18018 1 71 . LYS . 18018 1 72 . LEU . 18018 1 73 . ALA . 18018 1 74 . ALA . 18018 1 75 . ASP . 18018 1 76 . LEU . 18018 1 77 . GLU . 18018 1 78 . GLY . 18018 1 79 . LYS . 18018 1 80 . ALA . 18018 1 81 . ASP . 18018 1 82 . GLU . 18018 1 83 . GLU . 18018 1 84 . THR . 18018 1 85 . ILE . 18018 1 86 . ARG . 18018 1 87 . ALA . 18018 1 88 . LYS . 18018 1 89 . MET . 18018 1 90 . VAL . 18018 1 91 . GLU . 18018 1 92 . LEU . 18018 1 93 . ARG . 18018 1 94 . ALA . 18018 1 95 . THR . 18018 1 96 . ALA . 18018 1 97 . ARG . 18018 1 98 . GLU . 18018 1 99 . GLN . 18018 1 100 . ILE . 18018 1 101 . ILE . 18018 1 102 . SER . 18018 1 103 . GLU . 18018 1 104 . ILE . 18018 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 18018 1 . THR 2 2 18018 1 . THR 3 3 18018 1 . PHE 4 4 18018 1 . ASP 5 5 18018 1 . ASP 6 6 18018 1 . ARG 7 7 18018 1 . GLU 8 8 18018 1 . ARG 9 9 18018 1 . ALA 10 10 18018 1 . HIS 11 11 18018 1 . GLU 12 12 18018 1 . ALA 13 13 18018 1 . LYS 14 14 18018 1 . PHE 15 15 18018 1 . ALA 16 16 18018 1 . HIS 17 17 18018 1 . ASP 18 18 18018 1 . ALA 19 19 18018 1 . GLU 20 20 18018 1 . LEU 21 21 18018 1 . ASN 22 22 18018 1 . PHE 23 23 18018 1 . LYS 24 24 18018 1 . ALA 25 25 18018 1 . GLU 26 26 18018 1 . ALA 27 27 18018 1 . ARG 28 28 18018 1 . ARG 29 29 18018 1 . ASN 30 30 18018 1 . ARG 31 31 18018 1 . LEU 32 32 18018 1 . LEU 33 33 18018 1 . GLY 34 34 18018 1 . GLU 35 35 18018 1 . TRP 36 36 18018 1 . ALA 37 37 18018 1 . ALA 38 38 18018 1 . GLY 39 39 18018 1 . LEU 40 40 18018 1 . LEU 41 41 18018 1 . GLY 42 42 18018 1 . LYS 43 43 18018 1 . THR 44 44 18018 1 . GLY 45 45 18018 1 . ASP 46 46 18018 1 . ASP 47 47 18018 1 . ALA 48 48 18018 1 . ARG 49 49 18018 1 . ALA 50 50 18018 1 . TYR 51 51 18018 1 . ALA 52 52 18018 1 . LEU 53 53 18018 1 . THR 54 54 18018 1 . VAL 55 55 18018 1 . VAL 56 56 18018 1 . THR 57 57 18018 1 . SER 58 58 18018 1 . ASP 59 59 18018 1 . PHE 60 60 18018 1 . ASP 61 61 18018 1 . GLU 62 62 18018 1 . PRO 63 63 18018 1 . GLY 64 64 18018 1 . ASP 65 65 18018 1 . GLU 66 66 18018 1 . ASP 67 67 18018 1 . VAL 68 68 18018 1 . PHE 69 69 18018 1 . ARG 70 70 18018 1 . LYS 71 71 18018 1 . LEU 72 72 18018 1 . ALA 73 73 18018 1 . ALA 74 74 18018 1 . ASP 75 75 18018 1 . LEU 76 76 18018 1 . GLU 77 77 18018 1 . GLY 78 78 18018 1 . LYS 79 79 18018 1 . ALA 80 80 18018 1 . ASP 81 81 18018 1 . GLU 82 82 18018 1 . GLU 83 83 18018 1 . THR 84 84 18018 1 . ILE 85 85 18018 1 . ARG 86 86 18018 1 . ALA 87 87 18018 1 . LYS 88 88 18018 1 . MET 89 89 18018 1 . VAL 90 90 18018 1 . GLU 91 91 18018 1 . LEU 92 92 18018 1 . ARG 93 93 18018 1 . ALA 94 94 18018 1 . THR 95 95 18018 1 . ALA 96 96 18018 1 . ARG 97 97 18018 1 . GLU 98 98 18018 1 . GLN 99 99 18018 1 . ILE 100 100 18018 1 . ILE 101 101 18018 1 . SER 102 102 18018 1 . GLU 103 103 18018 1 . ILE 104 104 18018 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 18018 _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 $YP_916642.1 . 266 organism . 'Paracoccus denitrificans' 'Paracoccus denitrificans' . . Bacteria . Paracoccus denitrificans . . . . . . . . . . . . . . . . . . . . . 18018 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 18018 _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 $YP_916642.1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pT77 . . . . . . 18018 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18018 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 YP_916642.1 '[U-98% 13C; U-98% 15N]' . . 1 $YP_916642.1 . . 1.5 . . mM . . . . 18018 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18018 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 18018 1 4 'sodium azide' 'natural abundance' . . . . . . 5 . . mM . . . . 18018 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18018 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18018 1 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 18018 _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' 0.083 . M 18018 1 pH 6.0 . pH 18018 1 pressure 1 . atm 18018 1 temperature 298 . K 18018 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18018 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G ntert P.' . . 18018 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18018 1 stop_ save_ save_UNIO _Software.Sf_category software _Software.Sf_framecode UNIO _Software.Entry_ID 18018 _Software.ID 2 _Software.Name UNIO _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Unio Herrmann Wuthrich' . . 18018 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18018 2 'structure solution' 18018 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18018 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18018 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18018 3 processing 18018 3 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18018 _Software.ID 4 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18018 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18018 4 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 18018 _Software.ID 5 _Software.Name OPAL _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Luginbuhl, Guntert, Billeter and Wuthrich' . . 18018 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18018 5 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 18018 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 18018 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 18018 _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 Avance . 600 . . . 18018 1 2 spectrometer_2 Bruker Avance . 800 . . . 18018 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 18018 _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 . . . . . . . . . . . . . . . . . . . . . 18018 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18018 1 3 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18018 1 4 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18018 1 5 '5D APSY CBCACONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18018 1 6 '4D APSY HACANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18018 1 7 '5D APSY HACACONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18018 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 18018 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18018 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18018 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18018 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 18018 _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' . . . 18018 1 2 '3D 1H-15N NOESY' . . . 18018 1 3 '3D 1H-13C NOESY aliphatic' . . . 18018 1 4 '3D 1H-13C NOESY aromatic' . . . 18018 1 5 '5D APSY CBCACONH' . . . 18018 1 6 '4D APSY HACANH' . . . 18018 1 7 '5D APSY HACACONH' . . . 18018 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 4 4 PHE H H 1 8.328 0.007 . 1 . . . A 4 PHE H . 18018 1 2 . 1 1 4 4 PHE HA H 1 4.683 0.007 . 1 . . . A 4 PHE HA . 18018 1 3 . 1 1 4 4 PHE HB2 H 1 3.270 0.007 . 2 . . . A 4 PHE HB2 . 18018 1 4 . 1 1 4 4 PHE HB3 H 1 3.148 0.007 . 2 . . . A 4 PHE HB3 . 18018 1 5 . 1 1 4 4 PHE CA C 13 57.607 0.17 . 1 . . . A 4 PHE CA . 18018 1 6 . 1 1 4 4 PHE CB C 13 38.895 0.17 . 1 . . . A 4 PHE CB . 18018 1 7 . 1 1 4 4 PHE CD1 C 13 129.144 0.17 . 3 . . . A 4 PHE CD1 . 18018 1 8 . 1 1 4 4 PHE N N 15 122.548 0.12 . 1 . . . A 4 PHE N . 18018 1 9 . 1 1 7 7 ARG H H 1 8.321 0.007 . 1 . . . A 7 ARG H . 18018 1 10 . 1 1 7 7 ARG HA H 1 4.256 0.007 . 1 . . . A 7 ARG HA . 18018 1 11 . 1 1 7 7 ARG HB2 H 1 1.967 0.007 . 2 . . . A 7 ARG QB . 18018 1 12 . 1 1 7 7 ARG HB3 H 1 1.967 0.007 . 2 . . . A 7 ARG QB . 18018 1 13 . 1 1 7 7 ARG HG2 H 1 1.796 0.007 . 2 . . . A 7 ARG HG2 . 18018 1 14 . 1 1 7 7 ARG HD2 H 1 2.792 0.007 . 2 . . . A 7 ARG QD . 18018 1 15 . 1 1 7 7 ARG HD3 H 1 2.792 0.007 . 2 . . . A 7 ARG QD . 18018 1 16 . 1 1 7 7 ARG C C 13 176.683 0.17 . 1 . . . A 7 ARG C . 18018 1 17 . 1 1 7 7 ARG CA C 13 57.087 0.17 . 1 . . . A 7 ARG CA . 18018 1 18 . 1 1 7 7 ARG CB C 13 29.362 0.17 . 1 . . . A 7 ARG CB . 18018 1 19 . 1 1 7 7 ARG CG C 13 26.831 0.17 . 1 . . . A 7 ARG CG . 18018 1 20 . 1 1 7 7 ARG CD C 13 43.080 0.17 . 1 . . . A 7 ARG CD . 18018 1 21 . 1 1 7 7 ARG N N 15 121.962 0.12 . 1 . . . A 7 ARG N . 18018 1 22 . 1 1 8 8 GLU H H 1 8.388 0.007 . 1 . . . A 8 GLU H . 18018 1 23 . 1 1 8 8 GLU HA H 1 4.251 0.007 . 1 . . . A 8 GLU HA . 18018 1 24 . 1 1 8 8 GLU HB2 H 1 2.143 0.007 . 2 . . . A 8 GLU HB2 . 18018 1 25 . 1 1 8 8 GLU HB3 H 1 2.377 0.007 . 2 . . . A 8 GLU HB3 . 18018 1 26 . 1 1 8 8 GLU HG2 H 1 2.352 0.007 . 2 . . . A 8 GLU QG . 18018 1 27 . 1 1 8 8 GLU HG3 H 1 2.352 0.007 . 2 . . . A 8 GLU QG . 18018 1 28 . 1 1 8 8 GLU C C 13 176.964 0.17 . 1 . . . A 8 GLU C . 18018 1 29 . 1 1 8 8 GLU CA C 13 56.933 0.17 . 1 . . . A 8 GLU CA . 18018 1 30 . 1 1 8 8 GLU CB C 13 28.855 0.17 . 1 . . . A 8 GLU CB . 18018 1 31 . 1 1 8 8 GLU CG C 13 35.681 0.17 . 1 . . . A 8 GLU CG . 18018 1 32 . 1 1 8 8 GLU N N 15 121.095 0.12 . 1 . . . A 8 GLU N . 18018 1 33 . 1 1 9 9 ARG H H 1 8.268 0.007 . 1 . . . A 9 ARG H . 18018 1 34 . 1 1 9 9 ARG HA H 1 4.340 0.007 . 1 . . . A 9 ARG HA . 18018 1 35 . 1 1 9 9 ARG HB2 H 1 1.961 0.007 . 2 . . . A 9 ARG HB2 . 18018 1 36 . 1 1 9 9 ARG HG2 H 1 1.768 0.007 . 2 . . . A 9 ARG HG2 . 18018 1 37 . 1 1 9 9 ARG HG3 H 1 1.817 0.007 . 2 . . . A 9 ARG HG3 . 18018 1 38 . 1 1 9 9 ARG HD2 H 1 3.318 0.007 . 2 . . . A 9 ARG QD . 18018 1 39 . 1 1 9 9 ARG HD3 H 1 3.318 0.007 . 2 . . . A 9 ARG QD . 18018 1 40 . 1 1 9 9 ARG C C 13 176.563 0.17 . 1 . . . A 9 ARG C . 18018 1 41 . 1 1 9 9 ARG CA C 13 56.413 0.17 . 1 . . . A 9 ARG CA . 18018 1 42 . 1 1 9 9 ARG CB C 13 29.669 0.17 . 1 . . . A 9 ARG CB . 18018 1 43 . 1 1 9 9 ARG CG C 13 26.709 0.17 . 1 . . . A 9 ARG CG . 18018 1 44 . 1 1 9 9 ARG CD C 13 42.662 0.17 . 1 . . . A 9 ARG CD . 18018 1 45 . 1 1 9 9 ARG N N 15 121.310 0.12 . 1 . . . A 9 ARG N . 18018 1 46 . 1 1 10 10 ALA H H 1 8.222 0.007 . 1 . . . A 10 ALA H . 18018 1 47 . 1 1 10 10 ALA HA H 1 4.318 0.007 . 1 . . . A 10 ALA HA . 18018 1 48 . 1 1 10 10 ALA HB1 H 1 1.508 0.007 . 1 . . . A 10 ALA QB . 18018 1 49 . 1 1 10 10 ALA HB2 H 1 1.508 0.007 . 1 . . . A 10 ALA QB . 18018 1 50 . 1 1 10 10 ALA HB3 H 1 1.508 0.007 . 1 . . . A 10 ALA QB . 18018 1 51 . 1 1 10 10 ALA C C 13 178.129 0.17 . 1 . . . A 10 ALA C . 18018 1 52 . 1 1 10 10 ALA CA C 13 52.947 0.17 . 1 . . . A 10 ALA CA . 18018 1 53 . 1 1 10 10 ALA CB C 13 17.756 0.17 . 1 . . . A 10 ALA CB . 18018 1 54 . 1 1 10 10 ALA N N 15 124.224 0.12 . 1 . . . A 10 ALA N . 18018 1 55 . 1 1 11 11 HIS H H 1 8.486 0.007 . 1 . . . A 11 HIS H . 18018 1 56 . 1 1 11 11 HIS HA H 1 4.699 0.007 . 1 . . . A 11 HIS HA . 18018 1 57 . 1 1 11 11 HIS HB2 H 1 3.414 0.007 . 2 . . . A 11 HIS HB2 . 18018 1 58 . 1 1 11 11 HIS HD2 H 1 7.224 0.007 . 1 . . . A 11 HIS HD2 . 18018 1 59 . 1 1 11 11 HIS C C 13 175.013 0.17 . 1 . . . A 11 HIS C . 18018 1 60 . 1 1 11 11 HIS CA C 13 56.255 0.17 . 1 . . . A 11 HIS CA . 18018 1 61 . 1 1 11 11 HIS CB C 13 28.767 0.17 . 1 . . . A 11 HIS CB . 18018 1 62 . 1 1 11 11 HIS CD2 C 13 116.812 0.17 . 1 . . . A 11 HIS CD2 . 18018 1 63 . 1 1 11 11 HIS N N 15 118.081 0.12 . 1 . . . A 11 HIS N . 18018 1 64 . 1 1 12 12 GLU H H 1 8.370 0.007 . 1 . . . A 12 GLU H . 18018 1 65 . 1 1 12 12 GLU HA H 1 4.278 0.007 . 1 . . . A 12 GLU HA . 18018 1 66 . 1 1 12 12 GLU HB2 H 1 2.210 0.007 . 2 . . . A 12 GLU QB . 18018 1 67 . 1 1 12 12 GLU HB3 H 1 2.210 0.007 . 2 . . . A 12 GLU QB . 18018 1 68 . 1 1 12 12 GLU HG2 H 1 2.420 0.007 . 2 . . . A 12 GLU QG . 18018 1 69 . 1 1 12 12 GLU HG3 H 1 2.420 0.007 . 2 . . . A 12 GLU QG . 18018 1 70 . 1 1 12 12 GLU C C 13 176.808 0.17 . 1 . . . A 12 GLU C . 18018 1 71 . 1 1 12 12 GLU CA C 13 57.621 0.17 . 1 . . . A 12 GLU CA . 18018 1 72 . 1 1 12 12 GLU CB C 13 28.853 0.17 . 1 . . . A 12 GLU CB . 18018 1 73 . 1 1 12 12 GLU CG C 13 35.763 0.17 . 1 . . . A 12 GLU CG . 18018 1 74 . 1 1 12 12 GLU N N 15 121.492 0.12 . 1 . . . A 12 GLU N . 18018 1 75 . 1 1 13 13 ALA H H 1 8.426 0.007 . 1 . . . A 13 ALA H . 18018 1 76 . 1 1 13 13 ALA HA H 1 4.304 0.007 . 1 . . . A 13 ALA HA . 18018 1 77 . 1 1 13 13 ALA HB1 H 1 1.579 0.007 . 1 . . . A 13 ALA QB . 18018 1 78 . 1 1 13 13 ALA HB2 H 1 1.579 0.007 . 1 . . . A 13 ALA QB . 18018 1 79 . 1 1 13 13 ALA HB3 H 1 1.579 0.007 . 1 . . . A 13 ALA QB . 18018 1 80 . 1 1 13 13 ALA C C 13 178.197 0.17 . 1 . . . A 13 ALA C . 18018 1 81 . 1 1 13 13 ALA CA C 13 54.051 0.17 . 1 . . . A 13 ALA CA . 18018 1 82 . 1 1 13 13 ALA CB C 13 17.788 0.17 . 1 . . . A 13 ALA CB . 18018 1 83 . 1 1 13 13 ALA N N 15 123.583 0.12 . 1 . . . A 13 ALA N . 18018 1 84 . 1 1 14 14 LYS H H 1 8.073 0.007 . 1 . . . A 14 LYS H . 18018 1 85 . 1 1 14 14 LYS HA H 1 4.218 0.007 . 1 . . . A 14 LYS HA . 18018 1 86 . 1 1 14 14 LYS HB2 H 1 1.753 0.007 . 2 . . . A 14 LYS HB2 . 18018 1 87 . 1 1 14 14 LYS HB3 H 1 1.853 0.007 . 2 . . . A 14 LYS HB3 . 18018 1 88 . 1 1 14 14 LYS HG2 H 1 1.324 0.007 . 2 . . . A 14 LYS HG2 . 18018 1 89 . 1 1 14 14 LYS HG3 H 1 1.445 0.007 . 2 . . . A 14 LYS HG3 . 18018 1 90 . 1 1 14 14 LYS C C 13 176.757 0.17 . 1 . . . A 14 LYS C . 18018 1 91 . 1 1 14 14 LYS CA C 13 57.110 0.17 . 1 . . . A 14 LYS CA . 18018 1 92 . 1 1 14 14 LYS CB C 13 31.743 0.17 . 1 . . . A 14 LYS CB . 18018 1 93 . 1 1 14 14 LYS CG C 13 24.028 0.17 . 1 . . . A 14 LYS CG . 18018 1 94 . 1 1 14 14 LYS N N 15 119.772 0.12 . 1 . . . A 14 LYS N . 18018 1 95 . 1 1 15 15 PHE H H 1 7.926 0.007 . 1 . . . A 15 PHE H . 18018 1 96 . 1 1 15 15 PHE HA H 1 4.444 0.007 . 1 . . . A 15 PHE HA . 18018 1 97 . 1 1 15 15 PHE HB2 H 1 2.995 0.007 . 2 . . . A 15 PHE HB2 . 18018 1 98 . 1 1 15 15 PHE HB3 H 1 3.392 0.007 . 2 . . . A 15 PHE HB3 . 18018 1 99 . 1 1 15 15 PHE HD1 H 1 7.401 0.007 . 3 . . . A 15 PHE HD1 . 18018 1 100 . 1 1 15 15 PHE HD2 H 1 7.365 0.007 . 3 . . . A 15 PHE HD2 . 18018 1 101 . 1 1 15 15 PHE C C 13 175.635 0.17 . 1 . . . A 15 PHE C . 18018 1 102 . 1 1 15 15 PHE CA C 13 59.001 0.17 . 1 . . . A 15 PHE CA . 18018 1 103 . 1 1 15 15 PHE CB C 13 38.491 0.17 . 1 . . . A 15 PHE CB . 18018 1 104 . 1 1 15 15 PHE CD1 C 13 129.158 0.17 . 3 . . . A 15 PHE CD1 . 18018 1 105 . 1 1 15 15 PHE CD2 C 13 129.026 0.17 . 3 . . . A 15 PHE CD2 . 18018 1 106 . 1 1 15 15 PHE N N 15 118.073 0.12 . 1 . . . A 15 PHE N . 18018 1 107 . 1 1 16 16 ALA H H 1 8.137 0.007 . 1 . . . A 16 ALA H . 18018 1 108 . 1 1 16 16 ALA HA H 1 4.306 0.007 . 1 . . . A 16 ALA HA . 18018 1 109 . 1 1 16 16 ALA HB1 H 1 1.480 0.007 . 1 . . . A 16 ALA QB . 18018 1 110 . 1 1 16 16 ALA HB2 H 1 1.480 0.007 . 1 . . . A 16 ALA QB . 18018 1 111 . 1 1 16 16 ALA HB3 H 1 1.480 0.007 . 1 . . . A 16 ALA QB . 18018 1 112 . 1 1 16 16 ALA C C 13 177.641 0.17 . 1 . . . A 16 ALA C . 18018 1 113 . 1 1 16 16 ALA CA C 13 53.052 0.17 . 1 . . . A 16 ALA CA . 18018 1 114 . 1 1 16 16 ALA CB C 13 18.021 0.17 . 1 . . . A 16 ALA CB . 18018 1 115 . 1 1 16 16 ALA N N 15 122.453 0.12 . 1 . . . A 16 ALA N . 18018 1 116 . 1 1 17 17 HIS H H 1 8.051 0.007 . 1 . . . A 17 HIS H . 18018 1 117 . 1 1 17 17 HIS HA H 1 4.825 0.007 . 1 . . . A 17 HIS HA . 18018 1 118 . 1 1 17 17 HIS HB2 H 1 3.266 0.007 . 2 . . . A 17 HIS HB2 . 18018 1 119 . 1 1 17 17 HIS HB3 H 1 3.510 0.007 . 2 . . . A 17 HIS HB3 . 18018 1 120 . 1 1 17 17 HIS HD2 H 1 7.388 0.007 . 1 . . . A 17 HIS HD2 . 18018 1 121 . 1 1 17 17 HIS CA C 13 55.095 0.17 . 1 . . . A 17 HIS CA . 18018 1 122 . 1 1 17 17 HIS CB C 13 28.958 0.17 . 1 . . . A 17 HIS CB . 18018 1 123 . 1 1 17 17 HIS CD2 C 13 117.722 0.17 . 1 . . . A 17 HIS CD2 . 18018 1 124 . 1 1 17 17 HIS N N 15 115.587 0.12 . 1 . . . A 17 HIS N . 18018 1 125 . 1 1 18 18 ASP H H 1 7.913 0.007 . 1 . . . A 18 ASP H . 18018 1 126 . 1 1 18 18 ASP HA H 1 4.790 0.007 . 1 . . . A 18 ASP HA . 18018 1 127 . 1 1 18 18 ASP HB2 H 1 2.665 0.007 . 2 . . . A 18 ASP HB2 . 18018 1 128 . 1 1 18 18 ASP HB3 H 1 2.967 0.007 . 2 . . . A 18 ASP HB3 . 18018 1 129 . 1 1 18 18 ASP CA C 13 53.582 0.17 . 1 . . . A 18 ASP CA . 18018 1 130 . 1 1 18 18 ASP CB C 13 40.787 0.17 . 1 . . . A 18 ASP CB . 18018 1 131 . 1 1 18 18 ASP N N 15 121.432 0.12 . 1 . . . A 18 ASP N . 18018 1 132 . 1 1 19 19 ALA H H 1 8.599 0.007 . 1 . . . A 19 ALA H . 18018 1 133 . 1 1 19 19 ALA HA H 1 4.296 0.007 . 1 . . . A 19 ALA HA . 18018 1 134 . 1 1 19 19 ALA HB1 H 1 1.592 0.007 . 1 . . . A 19 ALA QB . 18018 1 135 . 1 1 19 19 ALA HB2 H 1 1.592 0.007 . 1 . . . A 19 ALA QB . 18018 1 136 . 1 1 19 19 ALA HB3 H 1 1.592 0.007 . 1 . . . A 19 ALA QB . 18018 1 137 . 1 1 19 19 ALA CA C 13 54.047 0.17 . 1 . . . A 19 ALA CA . 18018 1 138 . 1 1 19 19 ALA CB C 13 17.859 0.17 . 1 . . . A 19 ALA CB . 18018 1 139 . 1 1 19 19 ALA N N 15 126.983 0.12 . 1 . . . A 19 ALA N . 18018 1 140 . 1 1 20 20 GLU H H 1 8.377 0.007 . 1 . . . A 20 GLU H . 18018 1 141 . 1 1 20 20 GLU HA H 1 4.329 0.007 . 1 . . . A 20 GLU HA . 18018 1 142 . 1 1 20 20 GLU HB2 H 1 2.288 0.007 . 2 . . . A 20 GLU QB . 18018 1 143 . 1 1 20 20 GLU HB3 H 1 2.288 0.007 . 2 . . . A 20 GLU QB . 18018 1 144 . 1 1 20 20 GLU HG2 H 1 2.467 0.007 . 2 . . . A 20 GLU HG2 . 18018 1 145 . 1 1 20 20 GLU CA C 13 58.378 0.17 . 1 . . . A 20 GLU CA . 18018 1 146 . 1 1 20 20 GLU CB C 13 28.877 0.17 . 1 . . . A 20 GLU CB . 18018 1 147 . 1 1 20 20 GLU CG C 13 35.465 0.17 . 1 . . . A 20 GLU CG . 18018 1 148 . 1 1 20 20 GLU N N 15 119.997 0.12 . 1 . . . A 20 GLU N . 18018 1 149 . 1 1 21 21 LEU H H 1 8.117 0.007 . 1 . . . A 21 LEU H . 18018 1 150 . 1 1 21 21 LEU HA H 1 4.163 0.007 . 1 . . . A 21 LEU HA . 18018 1 151 . 1 1 21 21 LEU HB2 H 1 1.684 0.007 . 2 . . . A 21 LEU HB2 . 18018 1 152 . 1 1 21 21 LEU HB3 H 1 1.731 0.007 . 2 . . . A 21 LEU HB3 . 18018 1 153 . 1 1 21 21 LEU HD11 H 1 0.737 0.007 . 2 . . . A 21 LEU QD1 . 18018 1 154 . 1 1 21 21 LEU HD12 H 1 0.737 0.007 . 2 . . . A 21 LEU QD1 . 18018 1 155 . 1 1 21 21 LEU HD13 H 1 0.737 0.007 . 2 . . . A 21 LEU QD1 . 18018 1 156 . 1 1 21 21 LEU HD21 H 1 0.912 0.007 . 2 . . . A 21 LEU QD2 . 18018 1 157 . 1 1 21 21 LEU HD22 H 1 0.912 0.007 . 2 . . . A 21 LEU QD2 . 18018 1 158 . 1 1 21 21 LEU HD23 H 1 0.912 0.007 . 2 . . . A 21 LEU QD2 . 18018 1 159 . 1 1 21 21 LEU CA C 13 57.125 0.17 . 1 . . . A 21 LEU CA . 18018 1 160 . 1 1 21 21 LEU CB C 13 41.030 0.17 . 1 . . . A 21 LEU CB . 18018 1 161 . 1 1 21 21 LEU CD1 C 13 23.646 0.17 . 2 . . . A 21 LEU CD1 . 18018 1 162 . 1 1 21 21 LEU CD2 C 13 24.384 0.17 . 2 . . . A 21 LEU CD2 . 18018 1 163 . 1 1 21 21 LEU N N 15 122.484 0.12 . 1 . . . A 21 LEU N . 18018 1 164 . 1 1 22 22 ASN H H 1 8.507 0.007 . 1 . . . A 22 ASN H . 18018 1 165 . 1 1 22 22 ASN HA H 1 4.692 0.007 . 1 . . . A 22 ASN HA . 18018 1 166 . 1 1 22 22 ASN HB2 H 1 3.151 0.007 . 2 . . . A 22 ASN HB2 . 18018 1 167 . 1 1 22 22 ASN HB3 H 1 2.937 0.007 . 2 . . . A 22 ASN HB3 . 18018 1 168 . 1 1 22 22 ASN HD21 H 1 7.110 0.007 . 2 . . . A 22 ASN HD21 . 18018 1 169 . 1 1 22 22 ASN HD22 H 1 7.685 0.007 . 2 . . . A 22 ASN HD22 . 18018 1 170 . 1 1 22 22 ASN CA C 13 56.338 0.17 . 1 . . . A 22 ASN CA . 18018 1 171 . 1 1 22 22 ASN CB C 13 40.138 0.17 . 1 . . . A 22 ASN CB . 18018 1 172 . 1 1 22 22 ASN N N 15 117.879 0.12 . 1 . . . A 22 ASN N . 18018 1 173 . 1 1 22 22 ASN ND2 N 15 114.862 0.12 . 1 . . . A 22 ASN ND2 . 18018 1 174 . 1 1 23 23 PHE H H 1 8.465 0.007 . 1 . . . A 23 PHE H . 18018 1 175 . 1 1 23 23 PHE HA H 1 4.463 0.007 . 1 . . . A 23 PHE HA . 18018 1 176 . 1 1 23 23 PHE HB2 H 1 3.431 0.007 . 2 . . . A 23 PHE QB . 18018 1 177 . 1 1 23 23 PHE HB3 H 1 3.431 0.007 . 2 . . . A 23 PHE QB . 18018 1 178 . 1 1 23 23 PHE HD1 H 1 7.487 0.007 . 3 . . . A 23 PHE HD1 . 18018 1 179 . 1 1 23 23 PHE CA C 13 60.239 0.17 . 1 . . . A 23 PHE CA . 18018 1 180 . 1 1 23 23 PHE CB C 13 38.032 0.17 . 1 . . . A 23 PHE CB . 18018 1 181 . 1 1 23 23 PHE CD1 C 13 125.592 0.17 . 3 . . . A 23 PHE CD1 . 18018 1 182 . 1 1 23 23 PHE CD2 C 13 129.097 0.17 . 3 . . . A 23 PHE CD2 . 18018 1 183 . 1 1 23 23 PHE N N 15 121.096 0.12 . 1 . . . A 23 PHE N . 18018 1 184 . 1 1 24 24 LYS H H 1 8.427 0.007 . 1 . . . A 24 LYS H . 18018 1 185 . 1 1 24 24 LYS HA H 1 4.171 0.007 . 1 . . . A 24 LYS HA . 18018 1 186 . 1 1 24 24 LYS HB2 H 1 2.009 0.007 . 2 . . . A 24 LYS HB2 . 18018 1 187 . 1 1 24 24 LYS HB3 H 1 2.251 0.007 . 2 . . . A 24 LYS HB3 . 18018 1 188 . 1 1 24 24 LYS HG2 H 1 2.009 0.007 . 2 . . . A 24 LYS HG2 . 18018 1 189 . 1 1 24 24 LYS HG3 H 1 1.665 0.007 . 2 . . . A 24 LYS HG3 . 18018 1 190 . 1 1 24 24 LYS HD2 H 1 1.879 0.007 . 2 . . . A 24 LYS HD2 . 18018 1 191 . 1 1 24 24 LYS HD3 H 1 1.831 0.007 . 2 . . . A 24 LYS HD3 . 18018 1 192 . 1 1 24 24 LYS HE2 H 1 3.139 0.007 . 2 . . . A 24 LYS QE . 18018 1 193 . 1 1 24 24 LYS HE3 H 1 3.139 0.007 . 2 . . . A 24 LYS QE . 18018 1 194 . 1 1 24 24 LYS C C 13 179.309 0.17 . 1 . . . A 24 LYS C . 18018 1 195 . 1 1 24 24 LYS CA C 13 59.041 0.17 . 1 . . . A 24 LYS CA . 18018 1 196 . 1 1 24 24 LYS CB C 13 32.387 0.17 . 1 . . . A 24 LYS CB . 18018 1 197 . 1 1 24 24 LYS CG C 13 25.717 0.17 . 1 . . . A 24 LYS CG . 18018 1 198 . 1 1 24 24 LYS CD C 13 29.046 0.17 . 1 . . . A 24 LYS CD . 18018 1 199 . 1 1 24 24 LYS CE C 13 41.527 0.17 . 1 . . . A 24 LYS CE . 18018 1 200 . 1 1 24 24 LYS N N 15 120.580 0.12 . 1 . . . A 24 LYS N . 18018 1 201 . 1 1 25 25 ALA H H 1 8.768 0.007 . 1 . . . A 25 ALA H . 18018 1 202 . 1 1 25 25 ALA HA H 1 4.121 0.007 . 1 . . . A 25 ALA HA . 18018 1 203 . 1 1 25 25 ALA HB1 H 1 1.586 0.007 . 1 . . . A 25 ALA QB . 18018 1 204 . 1 1 25 25 ALA HB2 H 1 1.586 0.007 . 1 . . . A 25 ALA QB . 18018 1 205 . 1 1 25 25 ALA HB3 H 1 1.586 0.007 . 1 . . . A 25 ALA QB . 18018 1 206 . 1 1 25 25 ALA C C 13 178.243 0.17 . 1 . . . A 25 ALA C . 18018 1 207 . 1 1 25 25 ALA CA C 13 54.465 0.17 . 1 . . . A 25 ALA CA . 18018 1 208 . 1 1 25 25 ALA CB C 13 17.699 0.17 . 1 . . . A 25 ALA CB . 18018 1 209 . 1 1 25 25 ALA N N 15 123.682 0.12 . 1 . . . A 25 ALA N . 18018 1 210 . 1 1 26 26 GLU H H 1 8.532 0.007 . 1 . . . A 26 GLU H . 18018 1 211 . 1 1 26 26 GLU HA H 1 4.021 0.007 . 1 . . . A 26 GLU HA . 18018 1 212 . 1 1 26 26 GLU HB2 H 1 2.370 0.007 . 2 . . . A 26 GLU HB2 . 18018 1 213 . 1 1 26 26 GLU HB3 H 1 2.136 0.007 . 2 . . . A 26 GLU HB3 . 18018 1 214 . 1 1 26 26 GLU C C 13 177.265 0.17 . 1 . . . A 26 GLU C . 18018 1 215 . 1 1 26 26 GLU CA C 13 58.461 0.17 . 1 . . . A 26 GLU CA . 18018 1 216 . 1 1 26 26 GLU CB C 13 28.762 0.17 . 1 . . . A 26 GLU CB . 18018 1 217 . 1 1 26 26 GLU CG C 13 35.454 0.17 . 1 . . . A 26 GLU CG . 18018 1 218 . 1 1 26 26 GLU N N 15 122.051 0.12 . 1 . . . A 26 GLU N . 18018 1 219 . 1 1 27 27 ALA H H 1 8.048 0.007 . 1 . . . A 27 ALA H . 18018 1 220 . 1 1 27 27 ALA HA H 1 4.325 0.007 . 1 . . . A 27 ALA HA . 18018 1 221 . 1 1 27 27 ALA HB1 H 1 1.515 0.007 . 1 . . . A 27 ALA QB . 18018 1 222 . 1 1 27 27 ALA HB2 H 1 1.515 0.007 . 1 . . . A 27 ALA QB . 18018 1 223 . 1 1 27 27 ALA HB3 H 1 1.515 0.007 . 1 . . . A 27 ALA QB . 18018 1 224 . 1 1 27 27 ALA C C 13 180.552 0.17 . 1 . . . A 27 ALA C . 18018 1 225 . 1 1 27 27 ALA CA C 13 54.169 0.17 . 1 . . . A 27 ALA CA . 18018 1 226 . 1 1 27 27 ALA CB C 13 17.109 0.17 . 1 . . . A 27 ALA CB . 18018 1 227 . 1 1 27 27 ALA N N 15 122.124 0.12 . 1 . . . A 27 ALA N . 18018 1 228 . 1 1 28 28 ARG H H 1 8.046 0.007 . 1 . . . A 28 ARG H . 18018 1 229 . 1 1 28 28 ARG HA H 1 4.412 0.007 . 1 . . . A 28 ARG HA . 18018 1 230 . 1 1 28 28 ARG HB2 H 1 2.173 0.007 . 2 . . . A 28 ARG QB . 18018 1 231 . 1 1 28 28 ARG HB3 H 1 2.173 0.007 . 2 . . . A 28 ARG QB . 18018 1 232 . 1 1 28 28 ARG HG2 H 1 1.478 0.007 . 2 . . . A 28 ARG QG . 18018 1 233 . 1 1 28 28 ARG HG3 H 1 1.478 0.007 . 2 . . . A 28 ARG QG . 18018 1 234 . 1 1 28 28 ARG HD2 H 1 3.315 0.007 . 2 . . . A 28 ARG QD . 18018 1 235 . 1 1 28 28 ARG HD3 H 1 3.315 0.007 . 2 . . . A 28 ARG QD . 18018 1 236 . 1 1 28 28 ARG C C 13 176.309 0.17 . 1 . . . A 28 ARG C . 18018 1 237 . 1 1 28 28 ARG CA C 13 55.969 0.17 . 1 . . . A 28 ARG CA . 18018 1 238 . 1 1 28 28 ARG CB C 13 26.915 0.17 . 1 . . . A 28 ARG CB . 18018 1 239 . 1 1 28 28 ARG CG C 13 25.312 0.17 . 1 . . . A 28 ARG CG . 18018 1 240 . 1 1 28 28 ARG N N 15 120.501 0.12 . 1 . . . A 28 ARG N . 18018 1 241 . 1 1 29 29 ARG H H 1 8.908 0.007 . 1 . . . A 29 ARG H . 18018 1 242 . 1 1 29 29 ARG HA H 1 3.698 0.007 . 1 . . . A 29 ARG HA . 18018 1 243 . 1 1 29 29 ARG HB2 H 1 1.961 0.007 . 2 . . . A 29 ARG QB . 18018 1 244 . 1 1 29 29 ARG HB3 H 1 1.961 0.007 . 2 . . . A 29 ARG QB . 18018 1 245 . 1 1 29 29 ARG HG2 H 1 2.433 0.007 . 2 . . . A 29 ARG QG . 18018 1 246 . 1 1 29 29 ARG HG3 H 1 2.433 0.007 . 2 . . . A 29 ARG QG . 18018 1 247 . 1 1 29 29 ARG CA C 13 59.416 0.17 . 1 . . . A 29 ARG CA . 18018 1 248 . 1 1 29 29 ARG CB C 13 28.148 0.17 . 1 . . . A 29 ARG CB . 18018 1 249 . 1 1 29 29 ARG CG C 13 28.183 0.17 . 1 . . . A 29 ARG CG . 18018 1 250 . 1 1 29 29 ARG CD C 13 41.660 0.17 . 1 . . . A 29 ARG CD . 18018 1 251 . 1 1 29 29 ARG N N 15 122.842 0.12 . 1 . . . A 29 ARG N . 18018 1 252 . 1 1 30 30 ASN H H 1 8.402 0.007 . 1 . . . A 30 ASN H . 18018 1 253 . 1 1 30 30 ASN HA H 1 4.634 0.007 . 1 . . . A 30 ASN HA . 18018 1 254 . 1 1 30 30 ASN HB2 H 1 3.109 0.007 . 2 . . . A 30 ASN QB . 18018 1 255 . 1 1 30 30 ASN HB3 H 1 3.109 0.007 . 2 . . . A 30 ASN QB . 18018 1 256 . 1 1 30 30 ASN HD21 H 1 7.630 0.007 . 2 . . . A 30 ASN HD21 . 18018 1 257 . 1 1 30 30 ASN HD22 H 1 7.901 0.007 . 2 . . . A 30 ASN HD22 . 18018 1 258 . 1 1 30 30 ASN C C 13 175.888 0.17 . 1 . . . A 30 ASN C . 18018 1 259 . 1 1 30 30 ASN CA C 13 55.407 0.17 . 1 . . . A 30 ASN CA . 18018 1 260 . 1 1 30 30 ASN CB C 13 35.935 0.17 . 1 . . . A 30 ASN CB . 18018 1 261 . 1 1 30 30 ASN N N 15 120.150 0.12 . 1 . . . A 30 ASN N . 18018 1 262 . 1 1 30 30 ASN ND2 N 15 112.296 0.12 . 1 . . . A 30 ASN ND2 . 18018 1 263 . 1 1 31 31 ARG H H 1 7.996 0.007 . 1 . . . A 31 ARG H . 18018 1 264 . 1 1 31 31 ARG HA H 1 4.282 0.007 . 1 . . . A 31 ARG HA . 18018 1 265 . 1 1 31 31 ARG HB2 H 1 2.126 0.007 . 2 . . . A 31 ARG QB . 18018 1 266 . 1 1 31 31 ARG HB3 H 1 2.126 0.007 . 2 . . . A 31 ARG QB . 18018 1 267 . 1 1 31 31 ARG C C 13 177.804 0.17 . 1 . . . A 31 ARG C . 18018 1 268 . 1 1 31 31 ARG CA C 13 58.950 0.17 . 1 . . . A 31 ARG CA . 18018 1 269 . 1 1 31 31 ARG CB C 13 29.121 0.17 . 1 . . . A 31 ARG CB . 18018 1 270 . 1 1 31 31 ARG N N 15 123.400 0.12 . 1 . . . A 31 ARG N . 18018 1 271 . 1 1 32 32 LEU H H 1 8.742 0.007 . 1 . . . A 32 LEU H . 18018 1 272 . 1 1 32 32 LEU HA H 1 4.291 0.007 . 1 . . . A 32 LEU HA . 18018 1 273 . 1 1 32 32 LEU HB2 H 1 1.746 0.007 . 2 . . . A 32 LEU HB2 . 18018 1 274 . 1 1 32 32 LEU HB3 H 1 2.213 0.007 . 2 . . . A 32 LEU HB3 . 18018 1 275 . 1 1 32 32 LEU HD11 H 1 1.081 0.007 . 2 . . . A 32 LEU QD1 . 18018 1 276 . 1 1 32 32 LEU HD12 H 1 1.081 0.007 . 2 . . . A 32 LEU QD1 . 18018 1 277 . 1 1 32 32 LEU HD13 H 1 1.081 0.007 . 2 . . . A 32 LEU QD1 . 18018 1 278 . 1 1 32 32 LEU HD21 H 1 0.980 0.007 . 2 . . . A 32 LEU QD2 . 18018 1 279 . 1 1 32 32 LEU HD22 H 1 0.980 0.007 . 2 . . . A 32 LEU QD2 . 18018 1 280 . 1 1 32 32 LEU HD23 H 1 0.980 0.007 . 2 . . . A 32 LEU QD2 . 18018 1 281 . 1 1 32 32 LEU C C 13 180.602 0.17 . 1 . . . A 32 LEU C . 18018 1 282 . 1 1 32 32 LEU CA C 13 57.246 0.17 . 1 . . . A 32 LEU CA . 18018 1 283 . 1 1 32 32 LEU CB C 13 41.170 0.17 . 1 . . . A 32 LEU CB . 18018 1 284 . 1 1 32 32 LEU CD1 C 13 21.153 0.17 . 2 . . . A 32 LEU CD1 . 18018 1 285 . 1 1 32 32 LEU CD2 C 13 24.652 0.17 . 2 . . . A 32 LEU CD2 . 18018 1 286 . 1 1 32 32 LEU N N 15 119.872 0.12 . 1 . . . A 32 LEU N . 18018 1 287 . 1 1 33 33 LEU H H 1 9.249 0.007 . 1 . . . A 33 LEU H . 18018 1 288 . 1 1 33 33 LEU HA H 1 4.301 0.007 . 1 . . . A 33 LEU HA . 18018 1 289 . 1 1 33 33 LEU HB2 H 1 1.878 0.007 . 2 . . . A 33 LEU HB2 . 18018 1 290 . 1 1 33 33 LEU HB3 H 1 2.273 0.007 . 2 . . . A 33 LEU HB3 . 18018 1 291 . 1 1 33 33 LEU HD11 H 1 0.908 0.007 . 2 . . . A 33 LEU QD1 . 18018 1 292 . 1 1 33 33 LEU HD12 H 1 0.908 0.007 . 2 . . . A 33 LEU QD1 . 18018 1 293 . 1 1 33 33 LEU HD13 H 1 0.908 0.007 . 2 . . . A 33 LEU QD1 . 18018 1 294 . 1 1 33 33 LEU HD21 H 1 1.074 0.007 . 2 . . . A 33 LEU QD2 . 18018 1 295 . 1 1 33 33 LEU HD22 H 1 1.074 0.007 . 2 . . . A 33 LEU QD2 . 18018 1 296 . 1 1 33 33 LEU HD23 H 1 1.074 0.007 . 2 . . . A 33 LEU QD2 . 18018 1 297 . 1 1 33 33 LEU C C 13 177.992 0.17 . 1 . . . A 33 LEU C . 18018 1 298 . 1 1 33 33 LEU CA C 13 57.015 0.17 . 1 . . . A 33 LEU CA . 18018 1 299 . 1 1 33 33 LEU CB C 13 42.239 0.17 . 1 . . . A 33 LEU CB . 18018 1 300 . 1 1 33 33 LEU CD1 C 13 24.719 0.17 . 2 . . . A 33 LEU CD1 . 18018 1 301 . 1 1 33 33 LEU CD2 C 13 26.146 0.17 . 2 . . . A 33 LEU CD2 . 18018 1 302 . 1 1 33 33 LEU N N 15 124.468 0.12 . 1 . . . A 33 LEU N . 18018 1 303 . 1 1 34 34 GLY H H 1 8.873 0.007 . 1 . . . A 34 GLY H . 18018 1 304 . 1 1 34 34 GLY HA2 H 1 4.170 0.007 . 2 . . . A 34 GLY QA . 18018 1 305 . 1 1 34 34 GLY HA3 H 1 4.170 0.007 . 2 . . . A 34 GLY QA . 18018 1 306 . 1 1 34 34 GLY C C 13 174.530 0.17 . 1 . . . A 34 GLY C . 18018 1 307 . 1 1 34 34 GLY CA C 13 47.447 0.17 . 1 . . . A 34 GLY CA . 18018 1 308 . 1 1 34 34 GLY N N 15 109.045 0.12 . 1 . . . A 34 GLY N . 18018 1 309 . 1 1 35 35 GLU H H 1 8.920 0.007 . 1 . . . A 35 GLU H . 18018 1 310 . 1 1 35 35 GLU HA H 1 4.177 0.007 . 1 . . . A 35 GLU HA . 18018 1 311 . 1 1 35 35 GLU HB2 H 1 2.368 0.007 . 2 . . . A 35 GLU QB . 18018 1 312 . 1 1 35 35 GLU HB3 H 1 2.368 0.007 . 2 . . . A 35 GLU QB . 18018 1 313 . 1 1 35 35 GLU HG2 H 1 2.758 0.007 . 2 . . . A 35 GLU HG2 . 18018 1 314 . 1 1 35 35 GLU HG3 H 1 2.388 0.007 . 2 . . . A 35 GLU HG3 . 18018 1 315 . 1 1 35 35 GLU C C 13 178.866 0.17 . 1 . . . A 35 GLU C . 18018 1 316 . 1 1 35 35 GLU CA C 13 59.031 0.17 . 1 . . . A 35 GLU CA . 18018 1 317 . 1 1 35 35 GLU CB C 13 28.963 0.17 . 1 . . . A 35 GLU CB . 18018 1 318 . 1 1 35 35 GLU CG C 13 36.391 0.17 . 1 . . . A 35 GLU CG . 18018 1 319 . 1 1 35 35 GLU N N 15 123.414 0.12 . 1 . . . A 35 GLU N . 18018 1 320 . 1 1 36 36 TRP H H 1 8.510 0.007 . 1 . . . A 36 TRP H . 18018 1 321 . 1 1 36 36 TRP HA H 1 4.583 0.007 . 1 . . . A 36 TRP HA . 18018 1 322 . 1 1 36 36 TRP HB2 H 1 3.847 0.007 . 2 . . . A 36 TRP HB2 . 18018 1 323 . 1 1 36 36 TRP HB3 H 1 3.594 0.007 . 2 . . . A 36 TRP HB3 . 18018 1 324 . 1 1 36 36 TRP HD1 H 1 7.548 0.007 . 1 . . . A 36 TRP HD1 . 18018 1 325 . 1 1 36 36 TRP HE1 H 1 10.546 0.007 . 1 . . . A 36 TRP HE1 . 18018 1 326 . 1 1 36 36 TRP HE3 H 1 7.938 0.007 . 1 . . . A 36 TRP HE3 . 18018 1 327 . 1 1 36 36 TRP HZ2 H 1 7.410 0.007 . 1 . . . A 36 TRP HZ2 . 18018 1 328 . 1 1 36 36 TRP HZ3 H 1 6.846 0.007 . 1 . . . A 36 TRP HZ3 . 18018 1 329 . 1 1 36 36 TRP HH2 H 1 6.762 0.007 . 1 . . . A 36 TRP HH2 . 18018 1 330 . 1 1 36 36 TRP C C 13 177.618 0.17 . 1 . . . A 36 TRP C . 18018 1 331 . 1 1 36 36 TRP CA C 13 59.618 0.17 . 1 . . . A 36 TRP CA . 18018 1 332 . 1 1 36 36 TRP CB C 13 26.594 0.17 . 1 . . . A 36 TRP CB . 18018 1 333 . 1 1 36 36 TRP CD1 C 13 124.570 0.17 . 1 . . . A 36 TRP CD1 . 18018 1 334 . 1 1 36 36 TRP CE3 C 13 117.737 0.17 . 1 . . . A 36 TRP CE3 . 18018 1 335 . 1 1 36 36 TRP CZ2 C 13 112.177 0.17 . 1 . . . A 36 TRP CZ2 . 18018 1 336 . 1 1 36 36 TRP CZ3 C 13 117.769 0.17 . 1 . . . A 36 TRP CZ3 . 18018 1 337 . 1 1 36 36 TRP CH2 C 13 120.133 0.17 . 1 . . . A 36 TRP CH2 . 18018 1 338 . 1 1 36 36 TRP N N 15 124.774 0.12 . 1 . . . A 36 TRP N . 18018 1 339 . 1 1 36 36 TRP NE1 N 15 132.002 0.12 . 1 . . . A 36 TRP NE1 . 18018 1 340 . 1 1 37 37 ALA H H 1 9.122 0.007 . 1 . . . A 37 ALA H . 18018 1 341 . 1 1 37 37 ALA HA H 1 3.377 0.007 . 1 . . . A 37 ALA HA . 18018 1 342 . 1 1 37 37 ALA HB1 H 1 1.723 0.007 . 1 . . . A 37 ALA QB . 18018 1 343 . 1 1 37 37 ALA HB2 H 1 1.723 0.007 . 1 . . . A 37 ALA QB . 18018 1 344 . 1 1 37 37 ALA HB3 H 1 1.723 0.007 . 1 . . . A 37 ALA QB . 18018 1 345 . 1 1 37 37 ALA C C 13 177.427 0.17 . 1 . . . A 37 ALA C . 18018 1 346 . 1 1 37 37 ALA CA C 13 53.849 0.17 . 1 . . . A 37 ALA CA . 18018 1 347 . 1 1 37 37 ALA CB C 13 19.046 0.17 . 1 . . . A 37 ALA CB . 18018 1 348 . 1 1 37 37 ALA N N 15 123.777 0.12 . 1 . . . A 37 ALA N . 18018 1 349 . 1 1 38 38 ALA H H 1 8.772 0.007 . 1 . . . A 38 ALA H . 18018 1 350 . 1 1 38 38 ALA HA H 1 3.494 0.007 . 1 . . . A 38 ALA HA . 18018 1 351 . 1 1 38 38 ALA HB1 H 1 1.719 0.007 . 1 . . . A 38 ALA QB . 18018 1 352 . 1 1 38 38 ALA HB2 H 1 1.719 0.007 . 1 . . . A 38 ALA QB . 18018 1 353 . 1 1 38 38 ALA HB3 H 1 1.719 0.007 . 1 . . . A 38 ALA QB . 18018 1 354 . 1 1 38 38 ALA C C 13 178.670 0.17 . 1 . . . A 38 ALA C . 18018 1 355 . 1 1 38 38 ALA CA C 13 54.443 0.17 . 1 . . . A 38 ALA CA . 18018 1 356 . 1 1 38 38 ALA CB C 13 17.689 0.17 . 1 . . . A 38 ALA CB . 18018 1 357 . 1 1 38 38 ALA N N 15 119.259 0.12 . 1 . . . A 38 ALA N . 18018 1 358 . 1 1 39 39 GLY H H 1 7.733 0.007 . 1 . . . A 39 GLY H . 18018 1 359 . 1 1 39 39 GLY HA2 H 1 4.081 0.007 . 2 . . . A 39 GLY HA2 . 18018 1 360 . 1 1 39 39 GLY HA3 H 1 4.026 0.007 . 2 . . . A 39 GLY HA3 . 18018 1 361 . 1 1 39 39 GLY C C 13 177.232 0.17 . 1 . . . A 39 GLY C . 18018 1 362 . 1 1 39 39 GLY CA C 13 46.422 0.17 . 1 . . . A 39 GLY CA . 18018 1 363 . 1 1 39 39 GLY N N 15 104.027 0.12 . 1 . . . A 39 GLY N . 18018 1 364 . 1 1 40 40 LEU H H 1 7.492 0.007 . 1 . . . A 40 LEU H . 18018 1 365 . 1 1 40 40 LEU HA H 1 4.085 0.007 . 1 . . . A 40 LEU HA . 18018 1 366 . 1 1 40 40 LEU HB2 H 1 1.607 0.007 . 2 . . . A 40 LEU HB2 . 18018 1 367 . 1 1 40 40 LEU HB3 H 1 1.085 0.007 . 2 . . . A 40 LEU HB3 . 18018 1 368 . 1 1 40 40 LEU HG H 1 1.277 0.007 . 1 . . . A 40 LEU HG . 18018 1 369 . 1 1 40 40 LEU HD11 H 1 0.761 0.007 . 2 . . . A 40 LEU QD1 . 18018 1 370 . 1 1 40 40 LEU HD12 H 1 0.761 0.007 . 2 . . . A 40 LEU QD1 . 18018 1 371 . 1 1 40 40 LEU HD13 H 1 0.761 0.007 . 2 . . . A 40 LEU QD1 . 18018 1 372 . 1 1 40 40 LEU HD21 H 1 0.266 0.007 . 2 . . . A 40 LEU QD2 . 18018 1 373 . 1 1 40 40 LEU HD22 H 1 0.266 0.007 . 2 . . . A 40 LEU QD2 . 18018 1 374 . 1 1 40 40 LEU HD23 H 1 0.266 0.007 . 2 . . . A 40 LEU QD2 . 18018 1 375 . 1 1 40 40 LEU C C 13 178.203 0.17 . 1 . . . A 40 LEU C . 18018 1 376 . 1 1 40 40 LEU CA C 13 56.718 0.17 . 1 . . . A 40 LEU CA . 18018 1 377 . 1 1 40 40 LEU CB C 13 41.339 0.17 . 1 . . . A 40 LEU CB . 18018 1 378 . 1 1 40 40 LEU CG C 13 26.799 0.17 . 1 . . . A 40 LEU CG . 18018 1 379 . 1 1 40 40 LEU CD1 C 13 22.707 0.17 . 2 . . . A 40 LEU CD1 . 18018 1 380 . 1 1 40 40 LEU CD2 C 13 24.719 0.17 . 2 . . . A 40 LEU CD2 . 18018 1 381 . 1 1 40 40 LEU N N 15 125.448 0.12 . 1 . . . A 40 LEU N . 18018 1 382 . 1 1 41 41 LEU H H 1 7.676 0.007 . 1 . . . A 41 LEU H . 18018 1 383 . 1 1 41 41 LEU HA H 1 4.107 0.007 . 1 . . . A 41 LEU HA . 18018 1 384 . 1 1 41 41 LEU HB2 H 1 1.480 0.007 . 2 . . . A 41 LEU HB2 . 18018 1 385 . 1 1 41 41 LEU HB3 H 1 1.593 0.007 . 2 . . . A 41 LEU HB3 . 18018 1 386 . 1 1 41 41 LEU HG H 1 1.480 0.007 . 1 . . . A 41 LEU HG . 18018 1 387 . 1 1 41 41 LEU HD11 H 1 0.813 0.007 . 2 . . . A 41 LEU QD1 . 18018 1 388 . 1 1 41 41 LEU HD12 H 1 0.813 0.007 . 2 . . . A 41 LEU QD1 . 18018 1 389 . 1 1 41 41 LEU HD13 H 1 0.813 0.007 . 2 . . . A 41 LEU QD1 . 18018 1 390 . 1 1 41 41 LEU HD21 H 1 0.218 0.007 . 2 . . . A 41 LEU QD2 . 18018 1 391 . 1 1 41 41 LEU HD22 H 1 0.218 0.007 . 2 . . . A 41 LEU QD2 . 18018 1 392 . 1 1 41 41 LEU HD23 H 1 0.218 0.007 . 2 . . . A 41 LEU QD2 . 18018 1 393 . 1 1 41 41 LEU C C 13 176.119 0.17 . 1 . . . A 41 LEU C . 18018 1 394 . 1 1 41 41 LEU CA C 13 53.882 0.17 . 1 . . . A 41 LEU CA . 18018 1 395 . 1 1 41 41 LEU CB C 13 41.653 0.17 . 1 . . . A 41 LEU CB . 18018 1 396 . 1 1 41 41 LEU CG C 13 25.122 0.17 . 1 . . . A 41 LEU CG . 18018 1 397 . 1 1 41 41 LEU CD1 C 13 21.432 0.17 . 2 . . . A 41 LEU CD1 . 18018 1 398 . 1 1 41 41 LEU CD2 C 13 23.646 0.17 . 2 . . . A 41 LEU CD2 . 18018 1 399 . 1 1 41 41 LEU N N 15 117.234 0.12 . 1 . . . A 41 LEU N . 18018 1 400 . 1 1 42 42 GLY H H 1 7.869 0.007 . 1 . . . A 42 GLY H . 18018 1 401 . 1 1 42 42 GLY HA2 H 1 3.892 0.007 . 2 . . . A 42 GLY HA2 . 18018 1 402 . 1 1 42 42 GLY HA3 H 1 4.142 0.007 . 2 . . . A 42 GLY HA3 . 18018 1 403 . 1 1 42 42 GLY C C 13 173.775 0.17 . 1 . . . A 42 GLY C . 18018 1 404 . 1 1 42 42 GLY CA C 13 45.248 0.17 . 1 . . . A 42 GLY CA . 18018 1 405 . 1 1 42 42 GLY N N 15 109.595 0.12 . 1 . . . A 42 GLY N . 18018 1 406 . 1 1 43 43 LYS H H 1 8.079 0.007 . 1 . . . A 43 LYS H . 18018 1 407 . 1 1 43 43 LYS HA H 1 4.712 0.007 . 1 . . . A 43 LYS HA . 18018 1 408 . 1 1 43 43 LYS HB2 H 1 1.594 0.007 . 2 . . . A 43 LYS HB2 . 18018 1 409 . 1 1 43 43 LYS HB3 H 1 1.381 0.007 . 2 . . . A 43 LYS HB3 . 18018 1 410 . 1 1 43 43 LYS HG2 H 1 1.205 0.007 . 2 . . . A 43 LYS HG2 . 18018 1 411 . 1 1 43 43 LYS HG3 H 1 1.558 0.007 . 2 . . . A 43 LYS HG3 . 18018 1 412 . 1 1 43 43 LYS HE2 H 1 2.669 0.007 . 2 . . . A 43 LYS HE2 . 18018 1 413 . 1 1 43 43 LYS C C 13 175.246 0.17 . 1 . . . A 43 LYS C . 18018 1 414 . 1 1 43 43 LYS CA C 13 54.770 0.17 . 1 . . . A 43 LYS CA . 18018 1 415 . 1 1 43 43 LYS CB C 13 33.771 0.17 . 1 . . . A 43 LYS CB . 18018 1 416 . 1 1 43 43 LYS CG C 13 24.719 0.17 . 1 . . . A 43 LYS CG . 18018 1 417 . 1 1 43 43 LYS CE C 13 41.305 0.17 . 1 . . . A 43 LYS CE . 18018 1 418 . 1 1 43 43 LYS N N 15 119.965 0.12 . 1 . . . A 43 LYS N . 18018 1 419 . 1 1 44 44 THR H H 1 8.934 0.007 . 1 . . . A 44 THR H . 18018 1 420 . 1 1 44 44 THR HA H 1 4.749 0.007 . 1 . . . A 44 THR HA . 18018 1 421 . 1 1 44 44 THR HB H 1 4.378 0.007 . 1 . . . A 44 THR HB . 18018 1 422 . 1 1 44 44 THR HG21 H 1 1.241 0.007 . 1 . . . A 44 THR QG2 . 18018 1 423 . 1 1 44 44 THR HG22 H 1 1.241 0.007 . 1 . . . A 44 THR QG2 . 18018 1 424 . 1 1 44 44 THR HG23 H 1 1.241 0.007 . 1 . . . A 44 THR QG2 . 18018 1 425 . 1 1 44 44 THR C C 13 174.392 0.17 . 1 . . . A 44 THR C . 18018 1 426 . 1 1 44 44 THR CA C 13 58.992 0.17 . 1 . . . A 44 THR CA . 18018 1 427 . 1 1 44 44 THR CB C 13 71.762 0.17 . 1 . . . A 44 THR CB . 18018 1 428 . 1 1 44 44 THR CG2 C 13 20.627 0.17 . 1 . . . A 44 THR CG2 . 18018 1 429 . 1 1 44 44 THR N N 15 114.199 0.12 . 1 . . . A 44 THR N . 18018 1 430 . 1 1 45 45 GLY H H 1 8.862 0.007 . 1 . . . A 45 GLY H . 18018 1 431 . 1 1 45 45 GLY HA2 H 1 3.986 0.007 . 2 . . . A 45 GLY HA2 . 18018 1 432 . 1 1 45 45 GLY HA3 H 1 4.149 0.007 . 2 . . . A 45 GLY HA3 . 18018 1 433 . 1 1 45 45 GLY C C 13 175.330 0.17 . 1 . . . A 45 GLY C . 18018 1 434 . 1 1 45 45 GLY CA C 13 46.145 0.17 . 1 . . . A 45 GLY CA . 18018 1 435 . 1 1 45 45 GLY N N 15 109.657 0.12 . 1 . . . A 45 GLY N . 18018 1 436 . 1 1 46 46 ASP H H 1 9.283 0.007 . 1 . . . A 46 ASP H . 18018 1 437 . 1 1 46 46 ASP HA H 1 4.533 0.007 . 1 . . . A 46 ASP HA . 18018 1 438 . 1 1 46 46 ASP HB2 H 1 2.812 0.007 . 2 . . . A 46 ASP HB2 . 18018 1 439 . 1 1 46 46 ASP HB3 H 1 2.895 0.007 . 2 . . . A 46 ASP HB3 . 18018 1 440 . 1 1 46 46 ASP C C 13 177.343 0.17 . 1 . . . A 46 ASP C . 18018 1 441 . 1 1 46 46 ASP CA C 13 56.485 0.17 . 1 . . . A 46 ASP CA . 18018 1 442 . 1 1 46 46 ASP CB C 13 39.878 0.17 . 1 . . . A 46 ASP CB . 18018 1 443 . 1 1 46 46 ASP N N 15 128.403 0.12 . 1 . . . A 46 ASP N . 18018 1 444 . 1 1 47 47 ASP H H 1 8.488 0.007 . 1 . . . A 47 ASP H . 18018 1 445 . 1 1 47 47 ASP HA H 1 4.636 0.007 . 1 . . . A 47 ASP HA . 18018 1 446 . 1 1 47 47 ASP HB2 H 1 2.934 0.007 . 2 . . . A 47 ASP HB2 . 18018 1 447 . 1 1 47 47 ASP HB3 H 1 3.152 0.007 . 2 . . . A 47 ASP HB3 . 18018 1 448 . 1 1 47 47 ASP CA C 13 56.140 0.17 . 1 . . . A 47 ASP CA . 18018 1 449 . 1 1 47 47 ASP CB C 13 39.976 0.17 . 1 . . . A 47 ASP CB . 18018 1 450 . 1 1 47 47 ASP N N 15 121.367 0.12 . 1 . . . A 47 ASP N . 18018 1 451 . 1 1 48 48 ALA H H 1 7.235 0.007 . 1 . . . A 48 ALA H . 18018 1 452 . 1 1 48 48 ALA HA H 1 3.917 0.007 . 1 . . . A 48 ALA HA . 18018 1 453 . 1 1 48 48 ALA HB1 H 1 1.329 0.007 . 1 . . . A 48 ALA QB . 18018 1 454 . 1 1 48 48 ALA HB2 H 1 1.329 0.007 . 1 . . . A 48 ALA QB . 18018 1 455 . 1 1 48 48 ALA HB3 H 1 1.329 0.007 . 1 . . . A 48 ALA QB . 18018 1 456 . 1 1 48 48 ALA CA C 13 54.047 0.17 . 1 . . . A 48 ALA CA . 18018 1 457 . 1 1 48 48 ALA CB C 13 16.642 0.17 . 1 . . . A 48 ALA CB . 18018 1 458 . 1 1 48 48 ALA N N 15 123.210 0.12 . 1 . . . A 48 ALA N . 18018 1 459 . 1 1 49 49 ARG H H 1 7.777 0.007 . 1 . . . A 49 ARG H . 18018 1 460 . 1 1 49 49 ARG HA H 1 4.108 0.007 . 1 . . . A 49 ARG HA . 18018 1 461 . 1 1 49 49 ARG HB2 H 1 2.051 0.007 . 2 . . . A 49 ARG QB . 18018 1 462 . 1 1 49 49 ARG HB3 H 1 2.051 0.007 . 2 . . . A 49 ARG QB . 18018 1 463 . 1 1 49 49 ARG HG2 H 1 1.733 0.007 . 2 . . . A 49 ARG HG2 . 18018 1 464 . 1 1 49 49 ARG HG3 H 1 1.858 0.007 . 2 . . . A 49 ARG HG3 . 18018 1 465 . 1 1 49 49 ARG HD3 H 1 3.377 0.007 . 2 . . . A 49 ARG HD3 . 18018 1 466 . 1 1 49 49 ARG CA C 13 58.700 0.17 . 1 . . . A 49 ARG CA . 18018 1 467 . 1 1 49 49 ARG CB C 13 29.565 0.17 . 1 . . . A 49 ARG CB . 18018 1 468 . 1 1 49 49 ARG CG C 13 26.866 0.17 . 1 . . . A 49 ARG CG . 18018 1 469 . 1 1 49 49 ARG CD C 13 42.632 0.17 . 1 . . . A 49 ARG CD . 18018 1 470 . 1 1 49 49 ARG N N 15 120.088 0.12 . 1 . . . A 49 ARG N . 18018 1 471 . 1 1 50 50 ALA H H 1 8.350 0.007 . 1 . . . A 50 ALA H . 18018 1 472 . 1 1 50 50 ALA HA H 1 4.191 0.007 . 1 . . . A 50 ALA HA . 18018 1 473 . 1 1 50 50 ALA HB1 H 1 1.649 0.007 . 1 . . . A 50 ALA QB . 18018 1 474 . 1 1 50 50 ALA HB2 H 1 1.649 0.007 . 1 . . . A 50 ALA QB . 18018 1 475 . 1 1 50 50 ALA HB3 H 1 1.649 0.007 . 1 . . . A 50 ALA QB . 18018 1 476 . 1 1 50 50 ALA CA C 13 54.083 0.17 . 1 . . . A 50 ALA CA . 18018 1 477 . 1 1 50 50 ALA CB C 13 17.279 0.17 . 1 . . . A 50 ALA CB . 18018 1 478 . 1 1 50 50 ALA N N 15 120.988 0.12 . 1 . . . A 50 ALA N . 18018 1 479 . 1 1 51 51 TYR H H 1 8.054 0.007 . 1 . . . A 51 TYR H . 18018 1 480 . 1 1 51 51 TYR HA H 1 4.201 0.007 . 1 . . . A 51 TYR HA . 18018 1 481 . 1 1 51 51 TYR HB2 H 1 3.245 0.007 . 2 . . . A 51 TYR HB2 . 18018 1 482 . 1 1 51 51 TYR HB3 H 1 2.985 0.007 . 2 . . . A 51 TYR HB3 . 18018 1 483 . 1 1 51 51 TYR HD1 H 1 7.035 0.007 . 3 . . . A 51 TYR QD . 18018 1 484 . 1 1 51 51 TYR HD2 H 1 7.035 0.007 . 3 . . . A 51 TYR QD . 18018 1 485 . 1 1 51 51 TYR HE1 H 1 6.729 0.007 . 3 . . . A 51 TYR QE . 18018 1 486 . 1 1 51 51 TYR HE2 H 1 6.729 0.007 . 3 . . . A 51 TYR QE . 18018 1 487 . 1 1 51 51 TYR C C 13 178.335 0.17 . 1 . . . A 51 TYR C . 18018 1 488 . 1 1 51 51 TYR CA C 13 61.087 0.17 . 1 . . . A 51 TYR CA . 18018 1 489 . 1 1 51 51 TYR CB C 13 37.840 0.17 . 1 . . . A 51 TYR CB . 18018 1 490 . 1 1 51 51 TYR CD1 C 13 129.412 0.17 . 3 . . . A 51 TYR CD1 . 18018 1 491 . 1 1 51 51 TYR CD2 C 13 129.444 0.17 . 3 . . . A 51 TYR CD2 . 18018 1 492 . 1 1 51 51 TYR CE1 C 13 115.525 0.17 . 3 . . . A 51 TYR CE1 . 18018 1 493 . 1 1 51 51 TYR CE2 C 13 115.525 0.17 . 3 . . . A 51 TYR CE2 . 18018 1 494 . 1 1 51 51 TYR N N 15 119.264 0.12 . 1 . . . A 51 TYR N . 18018 1 495 . 1 1 52 52 ALA H H 1 8.611 0.007 . 1 . . . A 52 ALA H . 18018 1 496 . 1 1 52 52 ALA HA H 1 3.867 0.007 . 1 . . . A 52 ALA HA . 18018 1 497 . 1 1 52 52 ALA HB1 H 1 1.706 0.007 . 1 . . . A 52 ALA QB . 18018 1 498 . 1 1 52 52 ALA HB2 H 1 1.706 0.007 . 1 . . . A 52 ALA QB . 18018 1 499 . 1 1 52 52 ALA HB3 H 1 1.706 0.007 . 1 . . . A 52 ALA QB . 18018 1 500 . 1 1 52 52 ALA C C 13 178.352 0.17 . 1 . . . A 52 ALA C . 18018 1 501 . 1 1 52 52 ALA CA C 13 55.070 0.17 . 1 . . . A 52 ALA CA . 18018 1 502 . 1 1 52 52 ALA CB C 13 16.835 0.17 . 1 . . . A 52 ALA CB . 18018 1 503 . 1 1 52 52 ALA N N 15 124.002 0.12 . 1 . . . A 52 ALA N . 18018 1 504 . 1 1 53 53 LEU H H 1 7.591 0.007 . 1 . . . A 53 LEU H . 18018 1 505 . 1 1 53 53 LEU HA H 1 4.284 0.007 . 1 . . . A 53 LEU HA . 18018 1 506 . 1 1 53 53 LEU HB2 H 1 1.767 0.007 . 2 . . . A 53 LEU HB2 . 18018 1 507 . 1 1 53 53 LEU HB3 H 1 1.942 0.007 . 2 . . . A 53 LEU HB3 . 18018 1 508 . 1 1 53 53 LEU HG H 1 1.982 0.007 . 1 . . . A 53 LEU HG . 18018 1 509 . 1 1 53 53 LEU HD11 H 1 1.003 0.007 . 2 . . . A 53 LEU QD1 . 18018 1 510 . 1 1 53 53 LEU HD12 H 1 1.003 0.007 . 2 . . . A 53 LEU QD1 . 18018 1 511 . 1 1 53 53 LEU HD13 H 1 1.003 0.007 . 2 . . . A 53 LEU QD1 . 18018 1 512 . 1 1 53 53 LEU C C 13 177.452 0.17 . 1 . . . A 53 LEU C . 18018 1 513 . 1 1 53 53 LEU CA C 13 55.862 0.17 . 1 . . . A 53 LEU CA . 18018 1 514 . 1 1 53 53 LEU CB C 13 41.275 0.17 . 1 . . . A 53 LEU CB . 18018 1 515 . 1 1 53 53 LEU CG C 13 26.195 0.17 . 1 . . . A 53 LEU CG . 18018 1 516 . 1 1 53 53 LEU CD1 C 13 22.233 0.17 . 2 . . . A 53 LEU CD1 . 18018 1 517 . 1 1 53 53 LEU N N 15 116.323 0.12 . 1 . . . A 53 LEU N . 18018 1 518 . 1 1 54 54 THR H H 1 7.947 0.007 . 1 . . . A 54 THR H . 18018 1 519 . 1 1 54 54 THR HA H 1 4.392 0.007 . 1 . . . A 54 THR HA . 18018 1 520 . 1 1 54 54 THR HB H 1 4.322 0.007 . 1 . . . A 54 THR HB . 18018 1 521 . 1 1 54 54 THR HG21 H 1 1.419 0.007 . 1 . . . A 54 THR QG2 . 18018 1 522 . 1 1 54 54 THR HG22 H 1 1.419 0.007 . 1 . . . A 54 THR QG2 . 18018 1 523 . 1 1 54 54 THR HG23 H 1 1.419 0.007 . 1 . . . A 54 THR QG2 . 18018 1 524 . 1 1 54 54 THR CA C 13 62.390 0.17 . 1 . . . A 54 THR CA . 18018 1 525 . 1 1 54 54 THR CG2 C 13 20.780 0.17 . 1 . . . A 54 THR CG2 . 18018 1 526 . 1 1 54 54 THR N N 15 110.782 0.12 . 1 . . . A 54 THR N . 18018 1 527 . 1 1 55 55 VAL H H 1 7.171 0.007 . 1 . . . A 55 VAL H . 18018 1 528 . 1 1 55 55 VAL HA H 1 3.882 0.007 . 1 . . . A 55 VAL HA . 18018 1 529 . 1 1 55 55 VAL HB H 1 2.284 0.007 . 1 . . . A 55 VAL HB . 18018 1 530 . 1 1 55 55 VAL HG11 H 1 1.013 0.007 . 2 . . . A 55 VAL QG1 . 18018 1 531 . 1 1 55 55 VAL HG12 H 1 1.013 0.007 . 2 . . . A 55 VAL QG1 . 18018 1 532 . 1 1 55 55 VAL HG13 H 1 1.013 0.007 . 2 . . . A 55 VAL QG1 . 18018 1 533 . 1 1 55 55 VAL HG21 H 1 0.846 0.007 . 2 . . . A 55 VAL QG2 . 18018 1 534 . 1 1 55 55 VAL HG22 H 1 0.846 0.007 . 2 . . . A 55 VAL QG2 . 18018 1 535 . 1 1 55 55 VAL HG23 H 1 0.846 0.007 . 2 . . . A 55 VAL QG2 . 18018 1 536 . 1 1 55 55 VAL CA C 13 62.744 0.17 . 1 . . . A 55 VAL CA . 18018 1 537 . 1 1 55 55 VAL CB C 13 29.871 0.17 . 1 . . . A 55 VAL CB . 18018 1 538 . 1 1 55 55 VAL CG1 C 13 21.880 0.17 . 2 . . . A 55 VAL CG1 . 18018 1 539 . 1 1 55 55 VAL CG2 C 13 21.598 0.17 . 2 . . . A 55 VAL CG2 . 18018 1 540 . 1 1 55 55 VAL N N 15 123.763 0.12 . 1 . . . A 55 VAL N . 18018 1 541 . 1 1 56 56 VAL H H 1 7.409 0.007 . 1 . . . A 56 VAL H . 18018 1 542 . 1 1 56 56 VAL HA H 1 4.390 0.007 . 1 . . . A 56 VAL HA . 18018 1 543 . 1 1 56 56 VAL HB H 1 2.296 0.007 . 1 . . . A 56 VAL HB . 18018 1 544 . 1 1 56 56 VAL HG11 H 1 1.036 0.007 . 2 . . . A 56 VAL QG1 . 18018 1 545 . 1 1 56 56 VAL HG12 H 1 1.036 0.007 . 2 . . . A 56 VAL QG1 . 18018 1 546 . 1 1 56 56 VAL HG13 H 1 1.036 0.007 . 2 . . . A 56 VAL QG1 . 18018 1 547 . 1 1 56 56 VAL HG21 H 1 1.046 0.007 . 2 . . . A 56 VAL QG2 . 18018 1 548 . 1 1 56 56 VAL HG22 H 1 1.046 0.007 . 2 . . . A 56 VAL QG2 . 18018 1 549 . 1 1 56 56 VAL HG23 H 1 1.046 0.007 . 2 . . . A 56 VAL QG2 . 18018 1 550 . 1 1 56 56 VAL CA C 13 60.780 0.17 . 1 . . . A 56 VAL CA . 18018 1 551 . 1 1 56 56 VAL CB C 13 33.490 0.17 . 1 . . . A 56 VAL CB . 18018 1 552 . 1 1 56 56 VAL CG1 C 13 19.406 0.17 . 2 . . . A 56 VAL CG1 . 18018 1 553 . 1 1 56 56 VAL CG2 C 13 20.895 0.17 . 2 . . . A 56 VAL CG2 . 18018 1 554 . 1 1 56 56 VAL N N 15 118.917 0.12 . 1 . . . A 56 VAL N . 18018 1 555 . 1 1 57 57 THR H H 1 7.916 0.007 . 1 . . . A 57 THR H . 18018 1 556 . 1 1 57 57 THR HA H 1 4.532 0.007 . 1 . . . A 57 THR HA . 18018 1 557 . 1 1 57 57 THR HB H 1 4.303 0.007 . 1 . . . A 57 THR HB . 18018 1 558 . 1 1 57 57 THR HG21 H 1 1.248 0.007 . 1 . . . A 57 THR QG2 . 18018 1 559 . 1 1 57 57 THR HG22 H 1 1.248 0.007 . 1 . . . A 57 THR QG2 . 18018 1 560 . 1 1 57 57 THR HG23 H 1 1.248 0.007 . 1 . . . A 57 THR QG2 . 18018 1 561 . 1 1 57 57 THR CA C 13 60.614 0.17 . 1 . . . A 57 THR CA . 18018 1 562 . 1 1 57 57 THR CB C 13 68.892 0.17 . 1 . . . A 57 THR CB . 18018 1 563 . 1 1 57 57 THR CG2 C 13 20.675 0.17 . 1 . . . A 57 THR CG2 . 18018 1 564 . 1 1 57 57 THR N N 15 115.599 0.12 . 1 . . . A 57 THR N . 18018 1 565 . 1 1 58 58 SER H H 1 8.580 0.007 . 1 . . . A 58 SER H . 18018 1 566 . 1 1 58 58 SER HA H 1 4.547 0.007 . 1 . . . A 58 SER HA . 18018 1 567 . 1 1 58 58 SER HB2 H 1 3.985 0.007 . 2 . . . A 58 SER HB2 . 18018 1 568 . 1 1 58 58 SER HB3 H 1 3.916 0.007 . 2 . . . A 58 SER HB3 . 18018 1 569 . 1 1 58 58 SER CA C 13 57.770 0.17 . 1 . . . A 58 SER CA . 18018 1 570 . 1 1 58 58 SER CB C 13 63.162 0.17 . 1 . . . A 58 SER CB . 18018 1 571 . 1 1 58 58 SER N N 15 120.007 0.12 . 1 . . . A 58 SER N . 18018 1 572 . 1 1 59 59 ASP H H 1 8.399 0.007 . 1 . . . A 59 ASP H . 18018 1 573 . 1 1 59 59 ASP HA H 1 4.690 0.007 . 1 . . . A 59 ASP HA . 18018 1 574 . 1 1 59 59 ASP HB2 H 1 2.675 0.007 . 2 . . . A 59 ASP HB2 . 18018 1 575 . 1 1 59 59 ASP HB3 H 1 2.539 0.007 . 2 . . . A 59 ASP HB3 . 18018 1 576 . 1 1 59 59 ASP CA C 13 53.456 0.17 . 1 . . . A 59 ASP CA . 18018 1 577 . 1 1 59 59 ASP CB C 13 40.748 0.17 . 1 . . . A 59 ASP CB . 18018 1 578 . 1 1 59 59 ASP N N 15 122.731 0.12 . 1 . . . A 59 ASP N . 18018 1 579 . 1 1 60 60 PHE HA H 1 4.168 0.007 . 1 . . . A 60 PHE HA . 18018 1 580 . 1 1 60 60 PHE HB2 H 1 2.414 0.007 . 2 . . . A 60 PHE HB2 . 18018 1 581 . 1 1 60 60 PHE HB3 H 1 2.705 0.007 . 2 . . . A 60 PHE HB3 . 18018 1 582 . 1 1 60 60 PHE HD1 H 1 7.280 0.007 . 3 . . . A 60 PHE QD . 18018 1 583 . 1 1 60 60 PHE HD2 H 1 7.280 0.007 . 3 . . . A 60 PHE QD . 18018 1 584 . 1 1 60 60 PHE CA C 13 60.054 0.17 . 1 . . . A 60 PHE CA . 18018 1 585 . 1 1 60 60 PHE CB C 13 35.813 0.17 . 1 . . . A 60 PHE CB . 18018 1 586 . 1 1 60 60 PHE CD2 C 13 126.734 0.17 . 3 . . . A 60 PHE CD2 . 18018 1 587 . 1 1 60 60 PHE CE2 C 13 128.387 0.17 . 3 . . . A 60 PHE CE2 . 18018 1 588 . 1 1 63 63 PRO HA H 1 4.596 0.007 . 1 . . . A 63 PRO HA . 18018 1 589 . 1 1 63 63 PRO HB2 H 1 2.426 0.007 . 2 . . . A 63 PRO HB2 . 18018 1 590 . 1 1 63 63 PRO HG2 H 1 2.120 0.007 . 2 . . . A 63 PRO HG2 . 18018 1 591 . 1 1 63 63 PRO HG3 H 1 2.200 0.007 . 2 . . . A 63 PRO HG3 . 18018 1 592 . 1 1 63 63 PRO HD2 H 1 3.888 0.007 . 2 . . . A 63 PRO QD . 18018 1 593 . 1 1 63 63 PRO HD3 H 1 3.888 0.007 . 2 . . . A 63 PRO QD . 18018 1 594 . 1 1 63 63 PRO CA C 13 62.948 0.17 . 1 . . . A 63 PRO CA . 18018 1 595 . 1 1 63 63 PRO CB C 13 31.527 0.17 . 1 . . . A 63 PRO CB . 18018 1 596 . 1 1 63 63 PRO CG C 13 26.921 0.17 . 1 . . . A 63 PRO CG . 18018 1 597 . 1 1 63 63 PRO CD C 13 49.883 0.17 . 1 . . . A 63 PRO CD . 18018 1 598 . 1 1 64 64 GLY H H 1 8.725 0.007 . 1 . . . A 64 GLY H . 18018 1 599 . 1 1 64 64 GLY HA2 H 1 4.174 0.007 . 2 . . . A 64 GLY HA2 . 18018 1 600 . 1 1 64 64 GLY HA3 H 1 4.272 0.007 . 2 . . . A 64 GLY HA3 . 18018 1 601 . 1 1 64 64 GLY CA C 13 44.670 0.17 . 1 . . . A 64 GLY CA . 18018 1 602 . 1 1 64 64 GLY N N 15 110.688 0.12 . 1 . . . A 64 GLY N . 18018 1 603 . 1 1 65 65 ASP H H 1 8.649 0.007 . 1 . . . A 65 ASP H . 18018 1 604 . 1 1 65 65 ASP HA H 1 4.663 0.007 . 1 . . . A 65 ASP HA . 18018 1 605 . 1 1 65 65 ASP HB2 H 1 2.820 0.007 . 2 . . . A 65 ASP HB2 . 18018 1 606 . 1 1 65 65 ASP HB3 H 1 2.891 0.007 . 2 . . . A 65 ASP HB3 . 18018 1 607 . 1 1 65 65 ASP CA C 13 55.765 0.17 . 1 . . . A 65 ASP CA . 18018 1 608 . 1 1 65 65 ASP CB C 13 40.462 0.17 . 1 . . . A 65 ASP CB . 18018 1 609 . 1 1 65 65 ASP N N 15 122.028 0.12 . 1 . . . A 65 ASP N . 18018 1 610 . 1 1 67 67 ASP H H 1 8.181 0.007 . 1 . . . A 67 ASP H . 18018 1 611 . 1 1 67 67 ASP HA H 1 4.581 0.007 . 1 . . . A 67 ASP HA . 18018 1 612 . 1 1 67 67 ASP HB2 H 1 3.007 0.007 . 2 . . . A 67 ASP HB2 . 18018 1 613 . 1 1 67 67 ASP HB3 H 1 2.911 0.007 . 2 . . . A 67 ASP HB3 . 18018 1 614 . 1 1 67 67 ASP CA C 13 56.553 0.17 . 1 . . . A 67 ASP CA . 18018 1 615 . 1 1 67 67 ASP CB C 13 39.871 0.17 . 1 . . . A 67 ASP CB . 18018 1 616 . 1 1 67 67 ASP N N 15 120.095 0.12 . 1 . . . A 67 ASP N . 18018 1 617 . 1 1 68 68 VAL H H 1 8.014 0.007 . 1 . . . A 68 VAL H . 18018 1 618 . 1 1 68 68 VAL HA H 1 3.817 0.007 . 1 . . . A 68 VAL HA . 18018 1 619 . 1 1 68 68 VAL HB H 1 2.241 0.007 . 1 . . . A 68 VAL HB . 18018 1 620 . 1 1 68 68 VAL HG11 H 1 1.077 0.007 . 2 . . . A 68 VAL QG1 . 18018 1 621 . 1 1 68 68 VAL HG12 H 1 1.077 0.007 . 2 . . . A 68 VAL QG1 . 18018 1 622 . 1 1 68 68 VAL HG13 H 1 1.077 0.007 . 2 . . . A 68 VAL QG1 . 18018 1 623 . 1 1 68 68 VAL HG21 H 1 0.988 0.007 . 2 . . . A 68 VAL QG2 . 18018 1 624 . 1 1 68 68 VAL HG22 H 1 0.988 0.007 . 2 . . . A 68 VAL QG2 . 18018 1 625 . 1 1 68 68 VAL HG23 H 1 0.988 0.007 . 2 . . . A 68 VAL QG2 . 18018 1 626 . 1 1 68 68 VAL CA C 13 65.715 0.17 . 1 . . . A 68 VAL CA . 18018 1 627 . 1 1 68 68 VAL CB C 13 31.425 0.17 . 1 . . . A 68 VAL CB . 18018 1 628 . 1 1 68 68 VAL CG1 C 13 22.065 0.17 . 2 . . . A 68 VAL CG1 . 18018 1 629 . 1 1 68 68 VAL CG2 C 13 20.675 0.17 . 2 . . . A 68 VAL CG2 . 18018 1 630 . 1 1 68 68 VAL N N 15 123.206 0.12 . 1 . . . A 68 VAL N . 18018 1 631 . 1 1 69 69 PHE H H 1 8.501 0.007 . 1 . . . A 69 PHE H . 18018 1 632 . 1 1 69 69 PHE HA H 1 4.122 0.007 . 1 . . . A 69 PHE HA . 18018 1 633 . 1 1 69 69 PHE HB2 H 1 3.230 0.007 . 2 . . . A 69 PHE HB2 . 18018 1 634 . 1 1 69 69 PHE HB3 H 1 3.324 0.007 . 2 . . . A 69 PHE HB3 . 18018 1 635 . 1 1 69 69 PHE HD1 H 1 7.291 0.007 . 3 . . . A 69 PHE QD . 18018 1 636 . 1 1 69 69 PHE HD2 H 1 7.291 0.007 . 3 . . . A 69 PHE QD . 18018 1 637 . 1 1 69 69 PHE HE1 H 1 7.439 0.007 . 3 . . . A 69 PHE QE . 18018 1 638 . 1 1 69 69 PHE HE2 H 1 7.439 0.007 . 3 . . . A 69 PHE QE . 18018 1 639 . 1 1 69 69 PHE CA C 13 61.742 0.17 . 1 . . . A 69 PHE CA . 18018 1 640 . 1 1 69 69 PHE CB C 13 38.241 0.17 . 1 . . . A 69 PHE CB . 18018 1 641 . 1 1 69 69 PHE CD2 C 13 129.514 0.17 . 3 . . . A 69 PHE CD2 . 18018 1 642 . 1 1 69 69 PHE CE2 C 13 128.380 0.17 . 3 . . . A 69 PHE CE2 . 18018 1 643 . 1 1 69 69 PHE N N 15 120.318 0.12 . 1 . . . A 69 PHE N . 18018 1 644 . 1 1 70 70 ARG H H 1 8.598 0.007 . 1 . . . A 70 ARG H . 18018 1 645 . 1 1 70 70 ARG HA H 1 3.712 0.007 . 1 . . . A 70 ARG HA . 18018 1 646 . 1 1 70 70 ARG HB2 H 1 2.168 0.007 . 2 . . . A 70 ARG HB2 . 18018 1 647 . 1 1 70 70 ARG HB3 H 1 2.003 0.007 . 2 . . . A 70 ARG HB3 . 18018 1 648 . 1 1 70 70 ARG HG2 H 1 1.894 0.007 . 2 . . . A 70 ARG HG2 . 18018 1 649 . 1 1 70 70 ARG C C 13 178.813 0.17 . 1 . . . A 70 ARG C . 18018 1 650 . 1 1 70 70 ARG CA C 13 58.846 0.17 . 1 . . . A 70 ARG CA . 18018 1 651 . 1 1 70 70 ARG CB C 13 29.782 0.17 . 1 . . . A 70 ARG CB . 18018 1 652 . 1 1 70 70 ARG CG C 13 27.871 0.17 . 1 . . . A 70 ARG CG . 18018 1 653 . 1 1 70 70 ARG CD C 13 42.748 0.17 . 1 . . . A 70 ARG CD . 18018 1 654 . 1 1 70 70 ARG N N 15 117.820 0.12 . 1 . . . A 70 ARG N . 18018 1 655 . 1 1 71 71 LYS H H 1 7.658 0.007 . 1 . . . A 71 LYS H . 18018 1 656 . 1 1 71 71 LYS HA H 1 4.223 0.007 . 1 . . . A 71 LYS HA . 18018 1 657 . 1 1 71 71 LYS HB3 H 1 2.151 0.007 . 2 . . . A 71 LYS HB3 . 18018 1 658 . 1 1 71 71 LYS HG2 H 1 1.789 0.007 . 2 . . . A 71 LYS HG2 . 18018 1 659 . 1 1 71 71 LYS C C 13 177.020 0.17 . 1 . . . A 71 LYS C . 18018 1 660 . 1 1 71 71 LYS CA C 13 58.490 0.17 . 1 . . . A 71 LYS CA . 18018 1 661 . 1 1 71 71 LYS CB C 13 31.886 0.17 . 1 . . . A 71 LYS CB . 18018 1 662 . 1 1 71 71 LYS CG C 13 26.730 0.17 . 1 . . . A 71 LYS CG . 18018 1 663 . 1 1 71 71 LYS CD C 13 29.047 0.17 . 1 . . . A 71 LYS CD . 18018 1 664 . 1 1 71 71 LYS N N 15 121.726 0.12 . 1 . . . A 71 LYS N . 18018 1 665 . 1 1 72 72 LEU H H 1 8.173 0.007 . 1 . . . A 72 LEU H . 18018 1 666 . 1 1 72 72 LEU HA H 1 4.025 0.007 . 1 . . . A 72 LEU HA . 18018 1 667 . 1 1 72 72 LEU HB2 H 1 2.088 0.007 . 2 . . . A 72 LEU HB2 . 18018 1 668 . 1 1 72 72 LEU HB3 H 1 1.393 0.007 . 2 . . . A 72 LEU HB3 . 18018 1 669 . 1 1 72 72 LEU HG H 1 1.099 0.007 . 1 . . . A 72 LEU HG . 18018 1 670 . 1 1 72 72 LEU HD21 H 1 1.100 0.007 . 2 . . . A 72 LEU QD2 . 18018 1 671 . 1 1 72 72 LEU HD22 H 1 1.100 0.007 . 2 . . . A 72 LEU QD2 . 18018 1 672 . 1 1 72 72 LEU HD23 H 1 1.100 0.007 . 2 . . . A 72 LEU QD2 . 18018 1 673 . 1 1 72 72 LEU C C 13 177.378 0.17 . 1 . . . A 72 LEU C . 18018 1 674 . 1 1 72 72 LEU CA C 13 56.986 0.17 . 1 . . . A 72 LEU CA . 18018 1 675 . 1 1 72 72 LEU CB C 13 41.846 0.17 . 1 . . . A 72 LEU CB . 18018 1 676 . 1 1 72 72 LEU CG C 13 26.393 0.17 . 1 . . . A 72 LEU CG . 18018 1 677 . 1 1 72 72 LEU CD2 C 13 22.875 0.17 . 2 . . . A 72 LEU CD2 . 18018 1 678 . 1 1 72 72 LEU N N 15 119.355 0.12 . 1 . . . A 72 LEU N . 18018 1 679 . 1 1 73 73 ALA H H 1 9.151 0.007 . 1 . . . A 73 ALA H . 18018 1 680 . 1 1 73 73 ALA HA H 1 3.732 0.007 . 1 . . . A 73 ALA HA . 18018 1 681 . 1 1 73 73 ALA HB1 H 1 0.956 0.007 . 1 . . . A 73 ALA QB . 18018 1 682 . 1 1 73 73 ALA HB2 H 1 0.956 0.007 . 1 . . . A 73 ALA QB . 18018 1 683 . 1 1 73 73 ALA HB3 H 1 0.956 0.007 . 1 . . . A 73 ALA QB . 18018 1 684 . 1 1 73 73 ALA C C 13 179.644 0.17 . 1 . . . A 73 ALA C . 18018 1 685 . 1 1 73 73 ALA CA C 13 53.824 0.17 . 1 . . . A 73 ALA CA . 18018 1 686 . 1 1 73 73 ALA CB C 13 16.536 0.17 . 1 . . . A 73 ALA CB . 18018 1 687 . 1 1 73 73 ALA N N 15 121.169 0.12 . 1 . . . A 73 ALA N . 18018 1 688 . 1 1 74 74 ALA H H 1 7.379 0.007 . 1 . . . A 74 ALA H . 18018 1 689 . 1 1 74 74 ALA HA H 1 4.363 0.007 . 1 . . . A 74 ALA HA . 18018 1 690 . 1 1 74 74 ALA HB1 H 1 1.649 0.007 . 1 . . . A 74 ALA QB . 18018 1 691 . 1 1 74 74 ALA HB2 H 1 1.649 0.007 . 1 . . . A 74 ALA QB . 18018 1 692 . 1 1 74 74 ALA HB3 H 1 1.649 0.007 . 1 . . . A 74 ALA QB . 18018 1 693 . 1 1 74 74 ALA C C 13 179.752 0.17 . 1 . . . A 74 ALA C . 18018 1 694 . 1 1 74 74 ALA CA C 13 53.524 0.17 . 1 . . . A 74 ALA CA . 18018 1 695 . 1 1 74 74 ALA CB C 13 17.644 0.17 . 1 . . . A 74 ALA CB . 18018 1 696 . 1 1 74 74 ALA N N 15 119.383 0.12 . 1 . . . A 74 ALA N . 18018 1 697 . 1 1 75 75 ASP H H 1 8.474 0.007 . 1 . . . A 75 ASP H . 18018 1 698 . 1 1 75 75 ASP HA H 1 4.495 0.007 . 1 . . . A 75 ASP HA . 18018 1 699 . 1 1 75 75 ASP HB2 H 1 2.846 0.007 . 2 . . . A 75 ASP HB2 . 18018 1 700 . 1 1 75 75 ASP HB3 H 1 2.694 0.007 . 2 . . . A 75 ASP HB3 . 18018 1 701 . 1 1 75 75 ASP C C 13 177.704 0.17 . 1 . . . A 75 ASP C . 18018 1 702 . 1 1 75 75 ASP CA C 13 55.987 0.17 . 1 . . . A 75 ASP CA . 18018 1 703 . 1 1 75 75 ASP CB C 13 38.944 0.17 . 1 . . . A 75 ASP CB . 18018 1 704 . 1 1 75 75 ASP N N 15 120.226 0.12 . 1 . . . A 75 ASP N . 18018 1 705 . 1 1 76 76 LEU H H 1 8.599 0.007 . 1 . . . A 76 LEU H . 18018 1 706 . 1 1 76 76 LEU HA H 1 4.392 0.007 . 1 . . . A 76 LEU HA . 18018 1 707 . 1 1 76 76 LEU HB2 H 1 2.007 0.007 . 2 . . . A 76 LEU HB2 . 18018 1 708 . 1 1 76 76 LEU HB3 H 1 1.684 0.007 . 2 . . . A 76 LEU HB3 . 18018 1 709 . 1 1 76 76 LEU HG H 1 1.743 0.007 . 1 . . . A 76 LEU HG . 18018 1 710 . 1 1 76 76 LEU HD11 H 1 0.640 0.007 . 2 . . . A 76 LEU QD1 . 18018 1 711 . 1 1 76 76 LEU HD12 H 1 0.640 0.007 . 2 . . . A 76 LEU QD1 . 18018 1 712 . 1 1 76 76 LEU HD13 H 1 0.640 0.007 . 2 . . . A 76 LEU QD1 . 18018 1 713 . 1 1 76 76 LEU HD21 H 1 0.683 0.007 . 2 . . . A 76 LEU QD2 . 18018 1 714 . 1 1 76 76 LEU HD22 H 1 0.683 0.007 . 2 . . . A 76 LEU QD2 . 18018 1 715 . 1 1 76 76 LEU HD23 H 1 0.683 0.007 . 2 . . . A 76 LEU QD2 . 18018 1 716 . 1 1 76 76 LEU C C 13 174.790 0.17 . 1 . . . A 76 LEU C . 18018 1 717 . 1 1 76 76 LEU CA C 13 52.624 0.17 . 1 . . . A 76 LEU CA . 18018 1 718 . 1 1 76 76 LEU CB C 13 40.199 0.17 . 1 . . . A 76 LEU CB . 18018 1 719 . 1 1 76 76 LEU CG C 13 26.084 0.17 . 1 . . . A 76 LEU CG . 18018 1 720 . 1 1 76 76 LEU CD1 C 13 21.888 0.17 . 2 . . . A 76 LEU CD1 . 18018 1 721 . 1 1 76 76 LEU CD2 C 13 25.961 0.17 . 2 . . . A 76 LEU CD2 . 18018 1 722 . 1 1 76 76 LEU N N 15 115.468 0.12 . 1 . . . A 76 LEU N . 18018 1 723 . 1 1 77 77 GLU H H 1 7.115 0.007 . 1 . . . A 77 GLU H . 18018 1 724 . 1 1 77 77 GLU HA H 1 4.340 0.007 . 1 . . . A 77 GLU HA . 18018 1 725 . 1 1 77 77 GLU HB2 H 1 2.365 0.007 . 2 . . . A 77 GLU HB2 . 18018 1 726 . 1 1 77 77 GLU HB3 H 1 2.119 0.007 . 2 . . . A 77 GLU HB3 . 18018 1 727 . 1 1 77 77 GLU HG2 H 1 2.406 0.007 . 2 . . . A 77 GLU HG2 . 18018 1 728 . 1 1 77 77 GLU HG3 H 1 2.521 0.007 . 2 . . . A 77 GLU HG3 . 18018 1 729 . 1 1 77 77 GLU C C 13 176.953 0.17 . 1 . . . A 77 GLU C . 18018 1 730 . 1 1 77 77 GLU CA C 13 58.311 0.17 . 1 . . . A 77 GLU CA . 18018 1 731 . 1 1 77 77 GLU CB C 13 28.615 0.17 . 1 . . . A 77 GLU CB . 18018 1 732 . 1 1 77 77 GLU CG C 13 35.157 0.17 . 1 . . . A 77 GLU CG . 18018 1 733 . 1 1 77 77 GLU N N 15 124.833 0.12 . 1 . . . A 77 GLU N . 18018 1 734 . 1 1 78 78 GLY H H 1 9.371 0.007 . 1 . . . A 78 GLY H . 18018 1 735 . 1 1 78 78 GLY HA2 H 1 4.454 0.007 . 2 . . . A 78 GLY HA2 . 18018 1 736 . 1 1 78 78 GLY HA3 H 1 3.855 0.007 . 2 . . . A 78 GLY HA3 . 18018 1 737 . 1 1 78 78 GLY C C 13 173.075 0.17 . 1 . . . A 78 GLY C . 18018 1 738 . 1 1 78 78 GLY CA C 13 45.105 0.17 . 1 . . . A 78 GLY CA . 18018 1 739 . 1 1 78 78 GLY N N 15 118.193 0.12 . 1 . . . A 78 GLY N . 18018 1 740 . 1 1 79 79 LYS H H 1 8.799 0.007 . 1 . . . A 79 LYS H . 18018 1 741 . 1 1 79 79 LYS HA H 1 4.631 0.007 . 1 . . . A 79 LYS HA . 18018 1 742 . 1 1 79 79 LYS HB2 H 1 1.789 0.007 . 2 . . . A 79 LYS HB2 . 18018 1 743 . 1 1 79 79 LYS HB3 H 1 1.677 0.007 . 2 . . . A 79 LYS HB3 . 18018 1 744 . 1 1 79 79 LYS HG2 H 1 1.390 0.007 . 2 . . . A 79 LYS QG . 18018 1 745 . 1 1 79 79 LYS HG3 H 1 1.390 0.007 . 2 . . . A 79 LYS QG . 18018 1 746 . 1 1 79 79 LYS HD2 H 1 1.584 0.007 . 2 . . . A 79 LYS HD2 . 18018 1 747 . 1 1 79 79 LYS HD3 H 1 1.682 0.007 . 2 . . . A 79 LYS HD3 . 18018 1 748 . 1 1 79 79 LYS HE2 H 1 3.102 0.007 . 2 . . . A 79 LYS QE . 18018 1 749 . 1 1 79 79 LYS HE3 H 1 3.102 0.007 . 2 . . . A 79 LYS QE . 18018 1 750 . 1 1 79 79 LYS C C 13 175.050 0.17 . 1 . . . A 79 LYS C . 18018 1 751 . 1 1 79 79 LYS CA C 13 55.225 0.17 . 1 . . . A 79 LYS CA . 18018 1 752 . 1 1 79 79 LYS CB C 13 34.062 0.17 . 1 . . . A 79 LYS CB . 18018 1 753 . 1 1 79 79 LYS CG C 13 24.233 0.17 . 1 . . . A 79 LYS CG . 18018 1 754 . 1 1 79 79 LYS CD C 13 27.874 0.17 . 1 . . . A 79 LYS CD . 18018 1 755 . 1 1 79 79 LYS CE C 13 41.884 0.17 . 1 . . . A 79 LYS CE . 18018 1 756 . 1 1 79 79 LYS N N 15 120.237 0.12 . 1 . . . A 79 LYS N . 18018 1 757 . 1 1 80 80 ALA H H 1 8.126 0.007 . 1 . . . A 80 ALA H . 18018 1 758 . 1 1 80 80 ALA HA H 1 4.864 0.007 . 1 . . . A 80 ALA HA . 18018 1 759 . 1 1 80 80 ALA HB1 H 1 1.474 0.007 . 1 . . . A 80 ALA QB . 18018 1 760 . 1 1 80 80 ALA HB2 H 1 1.474 0.007 . 1 . . . A 80 ALA QB . 18018 1 761 . 1 1 80 80 ALA HB3 H 1 1.474 0.007 . 1 . . . A 80 ALA QB . 18018 1 762 . 1 1 80 80 ALA C C 13 174.051 0.17 . 1 . . . A 80 ALA C . 18018 1 763 . 1 1 80 80 ALA CA C 13 50.871 0.17 . 1 . . . A 80 ALA CA . 18018 1 764 . 1 1 80 80 ALA CB C 13 21.127 0.17 . 1 . . . A 80 ALA CB . 18018 1 765 . 1 1 80 80 ALA N N 15 121.135 0.12 . 1 . . . A 80 ALA N . 18018 1 766 . 1 1 81 81 ASP H H 1 8.283 0.007 . 1 . . . A 81 ASP H . 18018 1 767 . 1 1 81 81 ASP HA H 1 4.868 0.007 . 1 . . . A 81 ASP HA . 18018 1 768 . 1 1 81 81 ASP HB2 H 1 2.942 0.007 . 2 . . . A 81 ASP HB2 . 18018 1 769 . 1 1 81 81 ASP HB3 H 1 3.439 0.007 . 2 . . . A 81 ASP HB3 . 18018 1 770 . 1 1 81 81 ASP CA C 13 50.969 0.17 . 1 . . . A 81 ASP CA . 18018 1 771 . 1 1 81 81 ASP CB C 13 41.286 0.17 . 1 . . . A 81 ASP CB . 18018 1 772 . 1 1 81 81 ASP N N 15 121.569 0.12 . 1 . . . A 81 ASP N . 18018 1 773 . 1 1 82 82 GLU H H 1 8.891 0.007 . 1 . . . A 82 GLU H . 18018 1 774 . 1 1 82 82 GLU HA H 1 4.166 0.007 . 1 . . . A 82 GLU HA . 18018 1 775 . 1 1 82 82 GLU HB2 H 1 2.488 0.007 . 2 . . . A 82 GLU HB2 . 18018 1 776 . 1 1 82 82 GLU HB3 H 1 2.360 0.007 . 2 . . . A 82 GLU HB3 . 18018 1 777 . 1 1 82 82 GLU HG2 H 1 2.407 0.007 . 2 . . . A 82 GLU QG . 18018 1 778 . 1 1 82 82 GLU HG3 H 1 2.407 0.007 . 2 . . . A 82 GLU QG . 18018 1 779 . 1 1 82 82 GLU C C 13 177.350 0.17 . 1 . . . A 82 GLU C . 18018 1 780 . 1 1 82 82 GLU CA C 13 60.218 0.17 . 1 . . . A 82 GLU CA . 18018 1 781 . 1 1 82 82 GLU CB C 13 28.625 0.17 . 1 . . . A 82 GLU CB . 18018 1 782 . 1 1 82 82 GLU CG C 13 35.882 0.17 . 1 . . . A 82 GLU CG . 18018 1 783 . 1 1 82 82 GLU N N 15 120.044 0.12 . 1 . . . A 82 GLU N . 18018 1 784 . 1 1 83 83 GLU H H 1 8.827 0.007 . 1 . . . A 83 GLU H . 18018 1 785 . 1 1 83 83 GLU HA H 1 4.147 0.007 . 1 . . . A 83 GLU HA . 18018 1 786 . 1 1 83 83 GLU HB2 H 1 2.184 0.007 . 2 . . . A 83 GLU HB2 . 18018 1 787 . 1 1 83 83 GLU HB3 H 1 2.270 0.007 . 2 . . . A 83 GLU HB3 . 18018 1 788 . 1 1 83 83 GLU HG2 H 1 2.489 0.007 . 2 . . . A 83 GLU QG . 18018 1 789 . 1 1 83 83 GLU HG3 H 1 2.489 0.007 . 2 . . . A 83 GLU QG . 18018 1 790 . 1 1 83 83 GLU C C 13 178.794 0.17 . 1 . . . A 83 GLU C . 18018 1 791 . 1 1 83 83 GLU CA C 13 59.082 0.17 . 1 . . . A 83 GLU CA . 18018 1 792 . 1 1 83 83 GLU CB C 13 28.375 0.17 . 1 . . . A 83 GLU CB . 18018 1 793 . 1 1 83 83 GLU CG C 13 35.784 0.17 . 1 . . . A 83 GLU CG . 18018 1 794 . 1 1 83 83 GLU N N 15 119.348 0.12 . 1 . . . A 83 GLU N . 18018 1 795 . 1 1 84 84 THR H H 1 8.552 0.007 . 1 . . . A 84 THR H . 18018 1 796 . 1 1 84 84 THR HA H 1 4.131 0.007 . 1 . . . A 84 THR HA . 18018 1 797 . 1 1 84 84 THR HB H 1 3.819 0.007 . 1 . . . A 84 THR HB . 18018 1 798 . 1 1 84 84 THR HG21 H 1 1.608 0.007 . 1 . . . A 84 THR QG2 . 18018 1 799 . 1 1 84 84 THR HG22 H 1 1.608 0.007 . 1 . . . A 84 THR QG2 . 18018 1 800 . 1 1 84 84 THR HG23 H 1 1.608 0.007 . 1 . . . A 84 THR QG2 . 18018 1 801 . 1 1 84 84 THR C C 13 176.165 0.17 . 1 . . . A 84 THR C . 18018 1 802 . 1 1 84 84 THR CA C 13 66.422 0.17 . 1 . . . A 84 THR CA . 18018 1 803 . 1 1 84 84 THR CB C 13 65.645 0.17 . 1 . . . A 84 THR CB . 18018 1 804 . 1 1 84 84 THR CG2 C 13 20.166 0.17 . 1 . . . A 84 THR CG2 . 18018 1 805 . 1 1 84 84 THR N N 15 119.678 0.12 . 1 . . . A 84 THR N . 18018 1 806 . 1 1 85 85 ILE H H 1 8.571 0.007 . 1 . . . A 85 ILE H . 18018 1 807 . 1 1 85 85 ILE HA H 1 3.819 0.007 . 1 . . . A 85 ILE HA . 18018 1 808 . 1 1 85 85 ILE HB H 1 2.239 0.007 . 1 . . . A 85 ILE HB . 18018 1 809 . 1 1 85 85 ILE HG12 H 1 1.065 0.007 . 2 . . . A 85 ILE HG12 . 18018 1 810 . 1 1 85 85 ILE HG13 H 1 2.281 0.007 . 2 . . . A 85 ILE HG13 . 18018 1 811 . 1 1 85 85 ILE HG21 H 1 1.226 0.007 . 1 . . . A 85 ILE QG2 . 18018 1 812 . 1 1 85 85 ILE HG22 H 1 1.226 0.007 . 1 . . . A 85 ILE QG2 . 18018 1 813 . 1 1 85 85 ILE HG23 H 1 1.226 0.007 . 1 . . . A 85 ILE QG2 . 18018 1 814 . 1 1 85 85 ILE HD11 H 1 0.812 0.007 . 1 . . . A 85 ILE QD1 . 18018 1 815 . 1 1 85 85 ILE HD12 H 1 0.812 0.007 . 1 . . . A 85 ILE QD1 . 18018 1 816 . 1 1 85 85 ILE HD13 H 1 0.812 0.007 . 1 . . . A 85 ILE QD1 . 18018 1 817 . 1 1 85 85 ILE C C 13 174.809 0.17 . 1 . . . A 85 ILE C . 18018 1 818 . 1 1 85 85 ILE CA C 13 65.583 0.17 . 1 . . . A 85 ILE CA . 18018 1 819 . 1 1 85 85 ILE CB C 13 38.490 0.17 . 1 . . . A 85 ILE CB . 18018 1 820 . 1 1 85 85 ILE CG1 C 13 29.137 0.17 . 1 . . . A 85 ILE CG1 . 18018 1 821 . 1 1 85 85 ILE CG2 C 13 18.678 0.17 . 1 . . . A 85 ILE CG2 . 18018 1 822 . 1 1 85 85 ILE CD1 C 13 13.247 0.17 . 1 . . . A 85 ILE CD1 . 18018 1 823 . 1 1 85 85 ILE N N 15 123.677 0.12 . 1 . . . A 85 ILE N . 18018 1 824 . 1 1 86 86 ARG H H 1 9.093 0.007 . 1 . . . A 86 ARG H . 18018 1 825 . 1 1 86 86 ARG HA H 1 4.171 0.007 . 1 . . . A 86 ARG HA . 18018 1 826 . 1 1 86 86 ARG HB2 H 1 2.038 0.007 . 2 . . . A 86 ARG HB2 . 18018 1 827 . 1 1 86 86 ARG HB3 H 1 1.883 0.007 . 2 . . . A 86 ARG HB3 . 18018 1 828 . 1 1 86 86 ARG HG2 H 1 1.701 0.007 . 2 . . . A 86 ARG HG2 . 18018 1 829 . 1 1 86 86 ARG HG3 H 1 1.946 0.007 . 2 . . . A 86 ARG HG3 . 18018 1 830 . 1 1 86 86 ARG HD2 H 1 3.032 0.007 . 2 . . . A 86 ARG HD2 . 18018 1 831 . 1 1 86 86 ARG HD3 H 1 3.073 0.007 . 2 . . . A 86 ARG HD3 . 18018 1 832 . 1 1 86 86 ARG CA C 13 59.619 0.17 . 1 . . . A 86 ARG CA . 18018 1 833 . 1 1 86 86 ARG CB C 13 28.858 0.17 . 1 . . . A 86 ARG CB . 18018 1 834 . 1 1 86 86 ARG CG C 13 27.919 0.17 . 1 . . . A 86 ARG CG . 18018 1 835 . 1 1 86 86 ARG CD C 13 42.182 0.17 . 1 . . . A 86 ARG CD . 18018 1 836 . 1 1 86 86 ARG N N 15 119.556 0.12 . 1 . . . A 86 ARG N . 18018 1 837 . 1 1 87 87 ALA H H 1 8.206 0.007 . 1 . . . A 87 ALA H . 18018 1 838 . 1 1 87 87 ALA HA H 1 4.288 0.007 . 1 . . . A 87 ALA HA . 18018 1 839 . 1 1 87 87 ALA HB1 H 1 1.638 0.007 . 1 . . . A 87 ALA QB . 18018 1 840 . 1 1 87 87 ALA HB2 H 1 1.638 0.007 . 1 . . . A 87 ALA QB . 18018 1 841 . 1 1 87 87 ALA HB3 H 1 1.638 0.007 . 1 . . . A 87 ALA QB . 18018 1 842 . 1 1 87 87 ALA CA C 13 54.155 0.17 . 1 . . . A 87 ALA CA . 18018 1 843 . 1 1 87 87 ALA CB C 13 17.072 0.17 . 1 . . . A 87 ALA CB . 18018 1 844 . 1 1 87 87 ALA N N 15 121.431 0.12 . 1 . . . A 87 ALA N . 18018 1 845 . 1 1 88 88 LYS H H 1 8.145 0.007 . 1 . . . A 88 LYS H . 18018 1 846 . 1 1 88 88 LYS HA H 1 3.982 0.007 . 1 . . . A 88 LYS HA . 18018 1 847 . 1 1 88 88 LYS HB2 H 1 1.299 0.007 . 2 . . . A 88 LYS HB2 . 18018 1 848 . 1 1 88 88 LYS HB3 H 1 1.374 0.007 . 2 . . . A 88 LYS HB3 . 18018 1 849 . 1 1 88 88 LYS HG3 H 1 1.132 0.007 . 2 . . . A 88 LYS HG3 . 18018 1 850 . 1 1 88 88 LYS CA C 13 55.873 0.17 . 1 . . . A 88 LYS CA . 18018 1 851 . 1 1 88 88 LYS CB C 13 29.823 0.17 . 1 . . . A 88 LYS CB . 18018 1 852 . 1 1 88 88 LYS CG C 13 26.181 0.17 . 1 . . . A 88 LYS CG . 18018 1 853 . 1 1 88 88 LYS N N 15 122.850 0.12 . 1 . . . A 88 LYS N . 18018 1 854 . 1 1 89 89 MET H H 1 8.468 0.007 . 1 . . . A 89 MET H . 18018 1 855 . 1 1 89 89 MET HA H 1 3.810 0.007 . 1 . . . A 89 MET HA . 18018 1 856 . 1 1 89 89 MET HB2 H 1 2.466 0.007 . 2 . . . A 89 MET HB2 . 18018 1 857 . 1 1 89 89 MET HB3 H 1 3.122 0.007 . 2 . . . A 89 MET HB3 . 18018 1 858 . 1 1 89 89 MET HG3 H 1 1.071 0.007 . 2 . . . A 89 MET HG3 . 18018 1 859 . 1 1 89 89 MET CA C 13 60.096 0.17 . 1 . . . A 89 MET CA . 18018 1 860 . 1 1 89 89 MET CB C 13 32.329 0.17 . 1 . . . A 89 MET CB . 18018 1 861 . 1 1 89 89 MET CG C 13 26.155 0.17 . 1 . . . A 89 MET CG . 18018 1 862 . 1 1 89 89 MET CE C 13 15.620 0.17 . 1 . . . A 89 MET CE . 18018 1 863 . 1 1 89 89 MET N N 15 118.786 0.12 . 1 . . . A 89 MET N . 18018 1 864 . 1 1 90 90 VAL H H 1 7.504 0.007 . 1 . . . A 90 VAL H . 18018 1 865 . 1 1 90 90 VAL HA H 1 3.827 0.007 . 1 . . . A 90 VAL HA . 18018 1 866 . 1 1 90 90 VAL HB H 1 2.286 0.007 . 1 . . . A 90 VAL HB . 18018 1 867 . 1 1 90 90 VAL HG11 H 1 1.216 0.007 . 2 . . . A 90 VAL QG1 . 18018 1 868 . 1 1 90 90 VAL HG12 H 1 1.216 0.007 . 2 . . . A 90 VAL QG1 . 18018 1 869 . 1 1 90 90 VAL HG13 H 1 1.216 0.007 . 2 . . . A 90 VAL QG1 . 18018 1 870 . 1 1 90 90 VAL HG21 H 1 1.106 0.007 . 2 . . . A 90 VAL QG2 . 18018 1 871 . 1 1 90 90 VAL HG22 H 1 1.106 0.007 . 2 . . . A 90 VAL QG2 . 18018 1 872 . 1 1 90 90 VAL HG23 H 1 1.106 0.007 . 2 . . . A 90 VAL QG2 . 18018 1 873 . 1 1 90 90 VAL C C 13 178.017 0.17 . 1 . . . A 90 VAL C . 18018 1 874 . 1 1 90 90 VAL CA C 13 65.625 0.17 . 1 . . . A 90 VAL CA . 18018 1 875 . 1 1 90 90 VAL CB C 13 31.739 0.17 . 1 . . . A 90 VAL CB . 18018 1 876 . 1 1 90 90 VAL CG1 C 13 21.777 0.17 . 2 . . . A 90 VAL CG1 . 18018 1 877 . 1 1 90 90 VAL CG2 C 13 20.462 0.17 . 2 . . . A 90 VAL CG2 . 18018 1 878 . 1 1 90 90 VAL N N 15 120.770 0.12 . 1 . . . A 90 VAL N . 18018 1 879 . 1 1 91 91 GLU H H 1 8.486 0.007 . 1 . . . A 91 GLU H . 18018 1 880 . 1 1 91 91 GLU HA H 1 3.788 0.007 . 1 . . . A 91 GLU HA . 18018 1 881 . 1 1 91 91 GLU HB2 H 1 2.221 0.007 . 2 . . . A 91 GLU QB . 18018 1 882 . 1 1 91 91 GLU HB3 H 1 2.221 0.007 . 2 . . . A 91 GLU QB . 18018 1 883 . 1 1 91 91 GLU HG2 H 1 2.357 0.007 . 2 . . . A 91 GLU QG . 18018 1 884 . 1 1 91 91 GLU HG3 H 1 2.357 0.007 . 2 . . . A 91 GLU QG . 18018 1 885 . 1 1 91 91 GLU C C 13 177.612 0.17 . 1 . . . A 91 GLU C . 18018 1 886 . 1 1 91 91 GLU CA C 13 58.414 0.17 . 1 . . . A 91 GLU CA . 18018 1 887 . 1 1 91 91 GLU CB C 13 31.444 0.17 . 1 . . . A 91 GLU CB . 18018 1 888 . 1 1 91 91 GLU CG C 13 35.584 0.17 . 1 . . . A 91 GLU CG . 18018 1 889 . 1 1 91 91 GLU N N 15 124.409 0.12 . 1 . . . A 91 GLU N . 18018 1 890 . 1 1 92 92 LEU H H 1 8.823 0.007 . 1 . . . A 92 LEU H . 18018 1 891 . 1 1 92 92 LEU HA H 1 4.390 0.007 . 1 . . . A 92 LEU HA . 18018 1 892 . 1 1 92 92 LEU HB2 H 1 1.537 0.007 . 2 . . . A 92 LEU HB2 . 18018 1 893 . 1 1 92 92 LEU HB3 H 1 1.824 0.007 . 2 . . . A 92 LEU HB3 . 18018 1 894 . 1 1 92 92 LEU HG H 1 1.805 0.007 . 1 . . . A 92 LEU HG . 18018 1 895 . 1 1 92 92 LEU HD11 H 1 0.770 0.007 . 2 . . . A 92 LEU QD1 . 18018 1 896 . 1 1 92 92 LEU HD12 H 1 0.770 0.007 . 2 . . . A 92 LEU QD1 . 18018 1 897 . 1 1 92 92 LEU HD13 H 1 0.770 0.007 . 2 . . . A 92 LEU QD1 . 18018 1 898 . 1 1 92 92 LEU HD21 H 1 0.968 0.007 . 2 . . . A 92 LEU QD2 . 18018 1 899 . 1 1 92 92 LEU HD22 H 1 0.968 0.007 . 2 . . . A 92 LEU QD2 . 18018 1 900 . 1 1 92 92 LEU HD23 H 1 0.968 0.007 . 2 . . . A 92 LEU QD2 . 18018 1 901 . 1 1 92 92 LEU C C 13 177.928 0.17 . 1 . . . A 92 LEU C . 18018 1 902 . 1 1 92 92 LEU CA C 13 55.634 0.17 . 1 . . . A 92 LEU CA . 18018 1 903 . 1 1 92 92 LEU CB C 13 40.341 0.17 . 1 . . . A 92 LEU CB . 18018 1 904 . 1 1 92 92 LEU CG C 13 26.370 0.17 . 1 . . . A 92 LEU CG . 18018 1 905 . 1 1 92 92 LEU CD1 C 13 24.450 0.17 . 2 . . . A 92 LEU CD1 . 18018 1 906 . 1 1 92 92 LEU CD2 C 13 21.301 0.17 . 2 . . . A 92 LEU CD2 . 18018 1 907 . 1 1 92 92 LEU N N 15 114.680 0.12 . 1 . . . A 92 LEU N . 18018 1 908 . 1 1 93 93 ARG H H 1 7.690 0.007 . 1 . . . A 93 ARG H . 18018 1 909 . 1 1 93 93 ARG HA H 1 3.943 0.007 . 1 . . . A 93 ARG HA . 18018 1 910 . 1 1 93 93 ARG HB2 H 1 2.153 0.007 . 2 . . . A 93 ARG HB2 . 18018 1 911 . 1 1 93 93 ARG HG2 H 1 1.633 0.007 . 2 . . . A 93 ARG QG . 18018 1 912 . 1 1 93 93 ARG HG3 H 1 1.633 0.007 . 2 . . . A 93 ARG QG . 18018 1 913 . 1 1 93 93 ARG HD3 H 1 3.239 0.007 . 2 . . . A 93 ARG HD3 . 18018 1 914 . 1 1 93 93 ARG C C 13 176.350 0.17 . 1 . . . A 93 ARG C . 18018 1 915 . 1 1 93 93 ARG CA C 13 59.581 0.17 . 1 . . . A 93 ARG CA . 18018 1 916 . 1 1 93 93 ARG CB C 13 28.903 0.17 . 1 . . . A 93 ARG CB . 18018 1 917 . 1 1 93 93 ARG CG C 13 27.164 0.17 . 1 . . . A 93 ARG CG . 18018 1 918 . 1 1 93 93 ARG CD C 13 41.564 0.17 . 1 . . . A 93 ARG CD . 18018 1 919 . 1 1 93 93 ARG N N 15 123.603 0.12 . 1 . . . A 93 ARG N . 18018 1 920 . 1 1 94 94 ALA H H 1 7.269 0.007 . 1 . . . A 94 ALA H . 18018 1 921 . 1 1 94 94 ALA HA H 1 4.261 0.007 . 1 . . . A 94 ALA HA . 18018 1 922 . 1 1 94 94 ALA HB1 H 1 1.708 0.007 . 1 . . . A 94 ALA QB . 18018 1 923 . 1 1 94 94 ALA HB2 H 1 1.708 0.007 . 1 . . . A 94 ALA QB . 18018 1 924 . 1 1 94 94 ALA HB3 H 1 1.708 0.007 . 1 . . . A 94 ALA QB . 18018 1 925 . 1 1 94 94 ALA C C 13 179.805 0.17 . 1 . . . A 94 ALA C . 18018 1 926 . 1 1 94 94 ALA CA C 13 54.529 0.17 . 1 . . . A 94 ALA CA . 18018 1 927 . 1 1 94 94 ALA CB C 13 16.936 0.17 . 1 . . . A 94 ALA CB . 18018 1 928 . 1 1 94 94 ALA N N 15 122.480 0.12 . 1 . . . A 94 ALA N . 18018 1 929 . 1 1 95 95 THR H H 1 8.282 0.007 . 1 . . . A 95 THR H . 18018 1 930 . 1 1 95 95 THR HA H 1 4.045 0.007 . 1 . . . A 95 THR HA . 18018 1 931 . 1 1 95 95 THR HB H 1 4.114 0.007 . 1 . . . A 95 THR HB . 18018 1 932 . 1 1 95 95 THR HG21 H 1 1.339 0.007 . 1 . . . A 95 THR QG2 . 18018 1 933 . 1 1 95 95 THR HG22 H 1 1.339 0.007 . 1 . . . A 95 THR QG2 . 18018 1 934 . 1 1 95 95 THR HG23 H 1 1.339 0.007 . 1 . . . A 95 THR QG2 . 18018 1 935 . 1 1 95 95 THR C C 13 175.007 0.17 . 1 . . . A 95 THR C . 18018 1 936 . 1 1 95 95 THR CA C 13 65.569 0.17 . 1 . . . A 95 THR CA . 18018 1 937 . 1 1 95 95 THR CB C 13 68.334 0.17 . 1 . . . A 95 THR CB . 18018 1 938 . 1 1 95 95 THR CG2 C 13 21.364 0.17 . 1 . . . A 95 THR CG2 . 18018 1 939 . 1 1 95 95 THR N N 15 116.936 0.12 . 1 . . . A 95 THR N . 18018 1 940 . 1 1 96 96 ALA H H 1 8.681 0.007 . 1 . . . A 96 ALA H . 18018 1 941 . 1 1 96 96 ALA HA H 1 3.862 0.007 . 1 . . . A 96 ALA HA . 18018 1 942 . 1 1 96 96 ALA HB1 H 1 1.644 0.007 . 1 . . . A 96 ALA QB . 18018 1 943 . 1 1 96 96 ALA HB2 H 1 1.644 0.007 . 1 . . . A 96 ALA QB . 18018 1 944 . 1 1 96 96 ALA HB3 H 1 1.644 0.007 . 1 . . . A 96 ALA QB . 18018 1 945 . 1 1 96 96 ALA C C 13 178.184 0.17 . 1 . . . A 96 ALA C . 18018 1 946 . 1 1 96 96 ALA CA C 13 54.749 0.17 . 1 . . . A 96 ALA CA . 18018 1 947 . 1 1 96 96 ALA CB C 13 18.770 0.17 . 1 . . . A 96 ALA CB . 18018 1 948 . 1 1 96 96 ALA N N 15 124.095 0.12 . 1 . . . A 96 ALA N . 18018 1 949 . 1 1 97 97 ARG H H 1 8.070 0.007 . 1 . . . A 97 ARG H . 18018 1 950 . 1 1 97 97 ARG HA H 1 3.786 0.007 . 1 . . . A 97 ARG HA . 18018 1 951 . 1 1 97 97 ARG HB2 H 1 1.777 0.007 . 2 . . . A 97 ARG HB2 . 18018 1 952 . 1 1 97 97 ARG HG2 H 1 1.741 0.007 . 2 . . . A 97 ARG HG2 . 18018 1 953 . 1 1 97 97 ARG C C 13 176.770 0.17 . 1 . . . A 97 ARG C . 18018 1 954 . 1 1 97 97 ARG CA C 13 59.561 0.17 . 1 . . . A 97 ARG CA . 18018 1 955 . 1 1 97 97 ARG CB C 13 29.616 0.17 . 1 . . . A 97 ARG CB . 18018 1 956 . 1 1 97 97 ARG CG C 13 27.753 0.17 . 1 . . . A 97 ARG CG . 18018 1 957 . 1 1 97 97 ARG N N 15 117.328 0.12 . 1 . . . A 97 ARG N . 18018 1 958 . 1 1 98 98 GLU H H 1 7.855 0.007 . 1 . . . A 98 GLU H . 18018 1 959 . 1 1 98 98 GLU HA H 1 4.115 0.007 . 1 . . . A 98 GLU HA . 18018 1 960 . 1 1 98 98 GLU HB2 H 1 2.307 0.007 . 2 . . . A 98 GLU HB2 . 18018 1 961 . 1 1 98 98 GLU HB3 H 1 2.361 0.007 . 2 . . . A 98 GLU HB3 . 18018 1 962 . 1 1 98 98 GLU HG2 H 1 2.484 0.007 . 2 . . . A 98 GLU HG2 . 18018 1 963 . 1 1 98 98 GLU HG3 H 1 2.564 0.007 . 2 . . . A 98 GLU HG3 . 18018 1 964 . 1 1 98 98 GLU C C 13 178.865 0.17 . 1 . . . A 98 GLU C . 18018 1 965 . 1 1 98 98 GLU CA C 13 58.489 0.17 . 1 . . . A 98 GLU CA . 18018 1 966 . 1 1 98 98 GLU CB C 13 28.512 0.17 . 1 . . . A 98 GLU CB . 18018 1 967 . 1 1 98 98 GLU CG C 13 35.743 0.17 . 1 . . . A 98 GLU CG . 18018 1 968 . 1 1 98 98 GLU N N 15 118.245 0.12 . 1 . . . A 98 GLU N . 18018 1 969 . 1 1 99 99 GLN H H 1 8.312 0.007 . 1 . . . A 99 GLN H . 18018 1 970 . 1 1 99 99 GLN HA H 1 4.171 0.007 . 1 . . . A 99 GLN HA . 18018 1 971 . 1 1 99 99 GLN HB2 H 1 2.302 0.007 . 2 . . . A 99 GLN HB2 . 18018 1 972 . 1 1 99 99 GLN HB3 H 1 2.041 0.007 . 2 . . . A 99 GLN HB3 . 18018 1 973 . 1 1 99 99 GLN HG2 H 1 2.560 0.007 . 2 . . . A 99 GLN HG2 . 18018 1 974 . 1 1 99 99 GLN HG3 H 1 2.986 0.007 . 2 . . . A 99 GLN HG3 . 18018 1 975 . 1 1 99 99 GLN HE21 H 1 6.515 0.007 . 2 . . . A 99 GLN HE21 . 18018 1 976 . 1 1 99 99 GLN HE22 H 1 7.579 0.007 . 2 . . . A 99 GLN HE22 . 18018 1 977 . 1 1 99 99 GLN C C 13 178.146 0.17 . 1 . . . A 99 GLN C . 18018 1 978 . 1 1 99 99 GLN CA C 13 58.245 0.17 . 1 . . . A 99 GLN CA . 18018 1 979 . 1 1 99 99 GLN CB C 13 27.094 0.17 . 1 . . . A 99 GLN CB . 18018 1 980 . 1 1 99 99 GLN CG C 13 33.058 0.17 . 1 . . . A 99 GLN CG . 18018 1 981 . 1 1 99 99 GLN N N 15 119.735 0.12 . 1 . . . A 99 GLN N . 18018 1 982 . 1 1 99 99 GLN NE2 N 15 109.393 0.12 . 1 . . . A 99 GLN NE2 . 18018 1 983 . 1 1 100 100 ILE H H 1 8.445 0.007 . 1 . . . A 100 ILE H . 18018 1 984 . 1 1 100 100 ILE HA H 1 3.950 0.007 . 1 . . . A 100 ILE HA . 18018 1 985 . 1 1 100 100 ILE HB H 1 2.357 0.007 . 1 . . . A 100 ILE HB . 18018 1 986 . 1 1 100 100 ILE HG12 H 1 1.924 0.007 . 2 . . . A 100 ILE HG12 . 18018 1 987 . 1 1 100 100 ILE HG13 H 1 1.318 0.007 . 2 . . . A 100 ILE HG13 . 18018 1 988 . 1 1 100 100 ILE HG21 H 1 1.195 0.007 . 1 . . . A 100 ILE QG2 . 18018 1 989 . 1 1 100 100 ILE HG22 H 1 1.195 0.007 . 1 . . . A 100 ILE QG2 . 18018 1 990 . 1 1 100 100 ILE HG23 H 1 1.195 0.007 . 1 . . . A 100 ILE QG2 . 18018 1 991 . 1 1 100 100 ILE HD11 H 1 0.897 0.007 . 1 . . . A 100 ILE QD1 . 18018 1 992 . 1 1 100 100 ILE HD12 H 1 0.897 0.007 . 1 . . . A 100 ILE QD1 . 18018 1 993 . 1 1 100 100 ILE HD13 H 1 0.897 0.007 . 1 . . . A 100 ILE QD1 . 18018 1 994 . 1 1 100 100 ILE C C 13 178.315 0.17 . 1 . . . A 100 ILE C . 18018 1 995 . 1 1 100 100 ILE CA C 13 61.604 0.17 . 1 . . . A 100 ILE CA . 18018 1 996 . 1 1 100 100 ILE CB C 13 35.496 0.17 . 1 . . . A 100 ILE CB . 18018 1 997 . 1 1 100 100 ILE CG1 C 13 27.860 0.17 . 1 . . . A 100 ILE CG1 . 18018 1 998 . 1 1 100 100 ILE CG2 C 13 18.419 0.17 . 1 . . . A 100 ILE CG2 . 18018 1 999 . 1 1 100 100 ILE CD1 C 13 9.854 0.17 . 1 . . . A 100 ILE CD1 . 18018 1 1000 . 1 1 100 100 ILE N N 15 119.864 0.12 . 1 . . . A 100 ILE N . 18018 1 1001 . 1 1 101 101 ILE H H 1 8.329 0.007 . 1 . . . A 101 ILE H . 18018 1 1002 . 1 1 101 101 ILE HA H 1 4.012 0.007 . 1 . . . A 101 ILE HA . 18018 1 1003 . 1 1 101 101 ILE HB H 1 2.133 0.007 . 1 . . . A 101 ILE HB . 18018 1 1004 . 1 1 101 101 ILE HG12 H 1 1.687 0.007 . 2 . . . A 101 ILE HG12 . 18018 1 1005 . 1 1 101 101 ILE HG13 H 1 1.505 0.007 . 2 . . . A 101 ILE HG13 . 18018 1 1006 . 1 1 101 101 ILE HG21 H 1 1.020 0.007 . 1 . . . A 101 ILE QG2 . 18018 1 1007 . 1 1 101 101 ILE HG22 H 1 1.020 0.007 . 1 . . . A 101 ILE QG2 . 18018 1 1008 . 1 1 101 101 ILE HG23 H 1 1.020 0.007 . 1 . . . A 101 ILE QG2 . 18018 1 1009 . 1 1 101 101 ILE HD11 H 1 0.848 0.007 . 1 . . . A 101 ILE QD1 . 18018 1 1010 . 1 1 101 101 ILE HD12 H 1 0.848 0.007 . 1 . . . A 101 ILE QD1 . 18018 1 1011 . 1 1 101 101 ILE HD13 H 1 0.848 0.007 . 1 . . . A 101 ILE QD1 . 18018 1 1012 . 1 1 101 101 ILE C C 13 177.006 0.17 . 1 . . . A 101 ILE C . 18018 1 1013 . 1 1 101 101 ILE CA C 13 62.977 0.17 . 1 . . . A 101 ILE CA . 18018 1 1014 . 1 1 101 101 ILE CB C 13 36.661 0.17 . 1 . . . A 101 ILE CB . 18018 1 1015 . 1 1 101 101 ILE CG1 C 13 28.168 0.17 . 1 . . . A 101 ILE CG1 . 18018 1 1016 . 1 1 101 101 ILE CG2 C 13 16.836 0.17 . 1 . . . A 101 ILE CG2 . 18018 1 1017 . 1 1 101 101 ILE CD1 C 13 11.818 0.17 . 1 . . . A 101 ILE CD1 . 18018 1 1018 . 1 1 101 101 ILE N N 15 120.514 0.12 . 1 . . . A 101 ILE N . 18018 1 1019 . 1 1 102 102 SER H H 1 7.882 0.007 . 1 . . . A 102 SER H . 18018 1 1020 . 1 1 102 102 SER HA H 1 4.562 0.007 . 1 . . . A 102 SER HA . 18018 1 1021 . 1 1 102 102 SER HB2 H 1 4.247 0.007 . 2 . . . A 102 SER HB2 . 18018 1 1022 . 1 1 102 102 SER HB3 H 1 4.179 0.007 . 2 . . . A 102 SER HB3 . 18018 1 1023 . 1 1 102 102 SER C C 13 173.845 0.17 . 1 . . . A 102 SER C . 18018 1 1024 . 1 1 102 102 SER CA C 13 59.502 0.17 . 1 . . . A 102 SER CA . 18018 1 1025 . 1 1 102 102 SER CB C 13 63.012 0.17 . 1 . . . A 102 SER CB . 18018 1 1026 . 1 1 102 102 SER N N 15 116.172 0.12 . 1 . . . A 102 SER N . 18018 1 1027 . 1 1 103 103 GLU H H 1 7.735 0.007 . 1 . . . A 103 GLU H . 18018 1 1028 . 1 1 103 103 GLU HA H 1 4.440 0.007 . 1 . . . A 103 GLU HA . 18018 1 1029 . 1 1 103 103 GLU HB2 H 1 2.344 0.007 . 2 . . . A 103 GLU HB2 . 18018 1 1030 . 1 1 103 103 GLU HB3 H 1 2.123 0.007 . 2 . . . A 103 GLU HB3 . 18018 1 1031 . 1 1 103 103 GLU HG2 H 1 2.429 0.007 . 2 . . . A 103 GLU HG2 . 18018 1 1032 . 1 1 103 103 GLU HG3 H 1 2.695 0.007 . 2 . . . A 103 GLU HG3 . 18018 1 1033 . 1 1 103 103 GLU C C 13 175.095 0.17 . 1 . . . A 103 GLU C . 18018 1 1034 . 1 1 103 103 GLU CA C 13 55.628 0.17 . 1 . . . A 103 GLU CA . 18018 1 1035 . 1 1 103 103 GLU CB C 13 29.813 0.17 . 1 . . . A 103 GLU CB . 18018 1 1036 . 1 1 103 103 GLU CG C 13 35.671 0.17 . 1 . . . A 103 GLU CG . 18018 1 1037 . 1 1 103 103 GLU N N 15 122.642 0.12 . 1 . . . A 103 GLU N . 18018 1 1038 . 1 1 104 104 ILE H H 1 7.445 0.007 . 1 . . . A 104 ILE H . 18018 1 1039 . 1 1 104 104 ILE HA H 1 4.060 0.007 . 1 . . . A 104 ILE HA . 18018 1 1040 . 1 1 104 104 ILE HB H 1 1.992 0.007 . 1 . . . A 104 ILE HB . 18018 1 1041 . 1 1 104 104 ILE HG12 H 1 1.282 0.007 . 2 . . . A 104 ILE HG12 . 18018 1 1042 . 1 1 104 104 ILE HG13 H 1 1.815 0.007 . 2 . . . A 104 ILE HG13 . 18018 1 1043 . 1 1 104 104 ILE HD11 H 1 1.013 0.007 . 1 . . . A 104 ILE QD1 . 18018 1 1044 . 1 1 104 104 ILE HD12 H 1 1.013 0.007 . 1 . . . A 104 ILE QD1 . 18018 1 1045 . 1 1 104 104 ILE HD13 H 1 1.013 0.007 . 1 . . . A 104 ILE QD1 . 18018 1 1046 . 1 1 104 104 ILE CA C 13 63.635 0.17 . 1 . . . A 104 ILE CA . 18018 1 1047 . 1 1 104 104 ILE CB C 13 38.347 0.17 . 1 . . . A 104 ILE CB . 18018 1 1048 . 1 1 104 104 ILE CG1 C 13 26.752 0.17 . 1 . . . A 104 ILE CG1 . 18018 1 1049 . 1 1 104 104 ILE CG2 C 13 19.070 0.17 . 1 . . . A 104 ILE CG2 . 18018 1 1050 . 1 1 104 104 ILE CD1 C 13 13.443 0.17 . 1 . . . A 104 ILE CD1 . 18018 1 1051 . 1 1 104 104 ILE N N 15 126.167 0.12 . 1 . . . A 104 ILE N . 18018 1 stop_ save_