data_16652 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16652 _Entry.Title ; Solution NMR Structure of asl3597 from Nostoc sp. PCC7120. Northeast Structural Genomics Consortium Target ID Nsr244. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-22 _Entry.Accession_date 2009-12-22 _Entry.Last_release_date 2011-11-09 _Entry.Original_release_date 2011-11-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Erik Feldmann . A. . 16652 2 Theresa Ramelot . A. . 16652 3 Yunhuang Yang . . . 16652 4 Dan Lee . K. . 16652 5 Colleen Ciccosanti . . . 16652 6 Haleema Janjua . A. . 16652 7 J. Liu . . . 16652 8 Burkhard Rost . . . 16652 9 Thomas Acton . . . 16652 10 R. Xiao . . . 16652 11 John Everett . K. . 16652 12 Gaetano Montelione . T. . 16652 13 Michael Kennedy . A. . 16652 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 16652 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID alpha . 16652 beta . 16652 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16652 spectral_peak_list 4 16652 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 370 16652 '15N chemical shifts' 79 16652 '1H chemical shifts' 594 16652 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 . . 2011-11-09 2009-12-22 original author . 16652 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KRX 'BMRB Entry Tracking System' 16652 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16652 _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 'Solution NMR structure of asl3597 from Nostoc sp. PCC7120. Northeast Structural Genomics Consortium target NsR244.' _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 Erik Feldmann . A. . 16652 1 2 Theresa Ramelot . A. . 16652 1 3 Yunhuang Yang . . . 16652 1 4 Dan Lee . . . 16652 1 5 Colleen Ciccosanti . . . 16652 1 6 Haleema Janjua . . . 16652 1 7 J. Liu . . . 16652 1 8 Burkhard Rost . K. . 16652 1 9 Thomas Swapna . . . 16652 1 10 Thomas Acton . B. . 16652 1 11 R. Xiao . . . 16652 1 12 John Everett . K. . 16652 1 13 Gaetano Montelione . T. . 16652 1 14 Michael Kennedy . A. . 16652 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16652 _Assembly.ID 1 _Assembly.Name asl3597 _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 10974 _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 asl3597 1 $entity A . yes native no no . . . 16652 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16652 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name asl3597 _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 ; MPDPLMYQQDNFVVLETNQP EQFLTTIELLEKLKGELEKI SFSDLPLELQKLDSLPAQAQ HLIDTSCELDVGAGKYLQWY AVRLEKLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'full length followed by 8 non-native C-terminal residues (LEHHHHHH)' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10974 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KRX . "Solution Nmr Structure Of Asl3597 From Nostoc Sp. Pcc7120. Northeast Structural Genomics Consortium Target Id Nsr244" . . . . . 100.00 94 100.00 100.00 1.98e-60 . . . . 16652 1 2 no DBJ BAB75296 . "asl3597 [Nostoc sp. PCC 7120]" . . . . . 91.49 86 100.00 100.00 4.43e-54 . . . . 16652 1 3 no REF WP_010997746 . "hypothetical protein [Nostoc sp. PCC 7120]" . . . . . 91.49 86 100.00 100.00 4.43e-54 . . . . 16652 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 . 16652 1 2 . PRO . 16652 1 3 . ASP . 16652 1 4 . PRO . 16652 1 5 . LEU . 16652 1 6 . MET . 16652 1 7 . TYR . 16652 1 8 . GLN . 16652 1 9 . GLN . 16652 1 10 . ASP . 16652 1 11 . ASN . 16652 1 12 . PHE . 16652 1 13 . VAL . 16652 1 14 . VAL . 16652 1 15 . LEU . 16652 1 16 . GLU . 16652 1 17 . THR . 16652 1 18 . ASN . 16652 1 19 . GLN . 16652 1 20 . PRO . 16652 1 21 . GLU . 16652 1 22 . GLN . 16652 1 23 . PHE . 16652 1 24 . LEU . 16652 1 25 . THR . 16652 1 26 . THR . 16652 1 27 . ILE . 16652 1 28 . GLU . 16652 1 29 . LEU . 16652 1 30 . LEU . 16652 1 31 . GLU . 16652 1 32 . LYS . 16652 1 33 . LEU . 16652 1 34 . LYS . 16652 1 35 . GLY . 16652 1 36 . GLU . 16652 1 37 . LEU . 16652 1 38 . GLU . 16652 1 39 . LYS . 16652 1 40 . ILE . 16652 1 41 . SER . 16652 1 42 . PHE . 16652 1 43 . SER . 16652 1 44 . ASP . 16652 1 45 . LEU . 16652 1 46 . PRO . 16652 1 47 . LEU . 16652 1 48 . GLU . 16652 1 49 . LEU . 16652 1 50 . GLN . 16652 1 51 . LYS . 16652 1 52 . LEU . 16652 1 53 . ASP . 16652 1 54 . SER . 16652 1 55 . LEU . 16652 1 56 . PRO . 16652 1 57 . ALA . 16652 1 58 . GLN . 16652 1 59 . ALA . 16652 1 60 . GLN . 16652 1 61 . HIS . 16652 1 62 . LEU . 16652 1 63 . ILE . 16652 1 64 . ASP . 16652 1 65 . THR . 16652 1 66 . SER . 16652 1 67 . CYS . 16652 1 68 . GLU . 16652 1 69 . LEU . 16652 1 70 . ASP . 16652 1 71 . VAL . 16652 1 72 . GLY . 16652 1 73 . ALA . 16652 1 74 . GLY . 16652 1 75 . LYS . 16652 1 76 . TYR . 16652 1 77 . LEU . 16652 1 78 . GLN . 16652 1 79 . TRP . 16652 1 80 . TYR . 16652 1 81 . ALA . 16652 1 82 . VAL . 16652 1 83 . ARG . 16652 1 84 . LEU . 16652 1 85 . GLU . 16652 1 86 . LYS . 16652 1 87 . LEU . 16652 1 88 . GLU . 16652 1 89 . HIS . 16652 1 90 . HIS . 16652 1 91 . HIS . 16652 1 92 . HIS . 16652 1 93 . HIS . 16652 1 94 . HIS . 16652 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 16652 1 . PRO 2 2 16652 1 . ASP 3 3 16652 1 . PRO 4 4 16652 1 . LEU 5 5 16652 1 . MET 6 6 16652 1 . TYR 7 7 16652 1 . GLN 8 8 16652 1 . GLN 9 9 16652 1 . ASP 10 10 16652 1 . ASN 11 11 16652 1 . PHE 12 12 16652 1 . VAL 13 13 16652 1 . VAL 14 14 16652 1 . LEU 15 15 16652 1 . GLU 16 16 16652 1 . THR 17 17 16652 1 . ASN 18 18 16652 1 . GLN 19 19 16652 1 . PRO 20 20 16652 1 . GLU 21 21 16652 1 . GLN 22 22 16652 1 . PHE 23 23 16652 1 . LEU 24 24 16652 1 . THR 25 25 16652 1 . THR 26 26 16652 1 . ILE 27 27 16652 1 . GLU 28 28 16652 1 . LEU 29 29 16652 1 . LEU 30 30 16652 1 . GLU 31 31 16652 1 . LYS 32 32 16652 1 . LEU 33 33 16652 1 . LYS 34 34 16652 1 . GLY 35 35 16652 1 . GLU 36 36 16652 1 . LEU 37 37 16652 1 . GLU 38 38 16652 1 . LYS 39 39 16652 1 . ILE 40 40 16652 1 . SER 41 41 16652 1 . PHE 42 42 16652 1 . SER 43 43 16652 1 . ASP 44 44 16652 1 . LEU 45 45 16652 1 . PRO 46 46 16652 1 . LEU 47 47 16652 1 . GLU 48 48 16652 1 . LEU 49 49 16652 1 . GLN 50 50 16652 1 . LYS 51 51 16652 1 . LEU 52 52 16652 1 . ASP 53 53 16652 1 . SER 54 54 16652 1 . LEU 55 55 16652 1 . PRO 56 56 16652 1 . ALA 57 57 16652 1 . GLN 58 58 16652 1 . ALA 59 59 16652 1 . GLN 60 60 16652 1 . HIS 61 61 16652 1 . LEU 62 62 16652 1 . ILE 63 63 16652 1 . ASP 64 64 16652 1 . THR 65 65 16652 1 . SER 66 66 16652 1 . CYS 67 67 16652 1 . GLU 68 68 16652 1 . LEU 69 69 16652 1 . ASP 70 70 16652 1 . VAL 71 71 16652 1 . GLY 72 72 16652 1 . ALA 73 73 16652 1 . GLY 74 74 16652 1 . LYS 75 75 16652 1 . TYR 76 76 16652 1 . LEU 77 77 16652 1 . GLN 78 78 16652 1 . TRP 79 79 16652 1 . TYR 80 80 16652 1 . ALA 81 81 16652 1 . VAL 82 82 16652 1 . ARG 83 83 16652 1 . LEU 84 84 16652 1 . GLU 85 85 16652 1 . LYS 86 86 16652 1 . LEU 87 87 16652 1 . GLU 88 88 16652 1 . HIS 89 89 16652 1 . HIS 90 90 16652 1 . HIS 91 91 16652 1 . HIS 92 92 16652 1 . HIS 93 93 16652 1 . HIS 94 94 16652 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 16652 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 103690 organism . 'Nostoc sp. PCC7120' 'Nostoc sp. PCC7120' . . Bacteria . Nostoc 'Nostoc sp. PCC7120' . . . . . . . . . . . . . . . . asl3597 . . . . 16652 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 16652 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Nostoc sp. PCC7120' . . . . . BL21(DE3)pMGK . . . . . . . . . . . . . . . pET21-23C . . . . . . 16652 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Sample.Sf_category sample _Sample.Sf_framecode NC_sample _Sample.Entry_ID 16652 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 1.1 . . mM 0.1 . . . 16652 1 2 MES 'natural abundance' . . . . . . 20 . . mM 0.1 . . . 16652 1 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM 5 . . . 16652 1 4 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16652 1 5 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 16652 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 16652 1 stop_ save_ save_NC5_sample _Sample.Sf_category sample _Sample.Sf_framecode NC5_sample _Sample.Entry_ID 16652 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-5% 13C; U-100% 15N]' . . 1 $entity . . 1.1 . . mM 0.1 . . . 16652 2 2 MES 'natural abundance' . . . . . . 20 . . mM 0.1 . . . 16652 2 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM 5 . . . 16652 2 4 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16652 2 5 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 16652 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 16652 2 stop_ save_ save_NC_sample_in_D2O _Sample.Sf_category sample _Sample.Sf_framecode NC_sample_in_D2O _Sample.Entry_ID 16652 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 1.0 . . mM 0.1 . . . 16652 3 2 MES 'natural abundance' . . . . . . 20 . . mM 0.1 . . . 16652 3 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM 5 . . . 16652 3 4 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16652 3 5 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 16652 3 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 16652 3 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 16652 _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' 0.2 0.01 M 16652 1 pH 6.5 0.1 pH 16652 1 pressure 1 . atm 16652 1 temperature 293 1 K 16652 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16652 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2008 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16652 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16652 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16652 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16652 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16652 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16652 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 2.1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16652 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16652 3 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 16652 _Software.ID 4 _Software.Name AutoStruct _Software.Version 2.2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 16652 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16652 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16652 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version 2.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16652 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16652 5 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16652 _Software.ID 6 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16652 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16652 6 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 16652 _Software.ID 7 _Software.Name PSVS _Software.Version 1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 16652 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16652 7 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 16652 _Software.ID 8 _Software.Name AutoAssign _Software.Version 2.3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 16652 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16652 8 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_600 _NMR_spectrometer.Entry_ID 16652 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cold probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_850 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_850 _NMR_spectrometer.Entry_ID 16652 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 16652 _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_600 Varian INOVA . 600 'cold probe' . . 16652 1 2 spectrometer_850 Bruker AvanceIII . 850 . . . 16652 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 16652 _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 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_850 . . . . . . . . . . . . . . . . 16652 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_850 . . . . . . . . . . . . . . . . 16652 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $NC5_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_850 . . . . . . . . . . . . . . . . 16652 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600 . . . . . . . . . . . . . . . . 16652 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_850 . . . . . . . . . . . . . . . . 16652 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_850 . . . . . . . . . . . . . . . . 16652 1 7 '4D CC NOESY' no . . . . . . . . . . 3 $NC_sample_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600 . . . . . . . . . . . . . . . . 16652 1 8 '3D HNCO' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600 . . . . . . . . . . . . . . . . 16652 1 9 '3D HNCA' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600 . . . . . . . . . . . . . . . . 16652 1 10 '3D HNCACB' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_850 . . . . . . . . . . . . . . . . 16652 1 11 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_850 . . . . . . . . . . . . . . . . 16652 1 12 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_850 . . . . . . . . . . . . . . . . 16652 1 13 '3D H(C)CH-TOCSY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600 . . . . . . . . . . . . . . . . 16652 1 14 '3D (H)CCH-TOCSY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600 . . . . . . . . . . . . . . . . 16652 1 15 '3D HN(CO)CA' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600 . . . . . . . . . . . . . . . . 16652 1 16 '3D H(C)CH COSY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600 . . . . . . . . . . . . . . . . 16652 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 16652 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16652 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16652 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16652 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_nsr244_bmrb_2.1.txt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode nsr244_bmrb_2.1.txt _Assigned_chem_shift_list.Entry_ID 16652 _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' . . . 16652 1 2 '2D 1H-13C HSQC' . . . 16652 1 5 '3D 1H-15N NOESY' . . . 16652 1 6 '3D 1H-13C NOESY' . . . 16652 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 6 $SPARKY . . 16652 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 ASP HA H 1 4.91 0.02 . 1 . . . . 3 ASP HA . 16652 1 2 . 1 1 3 3 ASP HB2 H 1 2.77 0.02 . 1 . . . . 3 ASP HB2 . 16652 1 3 . 1 1 3 3 ASP HB3 H 1 2.55 0.02 . 1 . . . . 3 ASP HB3 . 16652 1 4 . 1 1 3 3 ASP CA C 13 52.8 0.2 . 1 . . . . 3 ASP CA . 16652 1 5 . 1 1 3 3 ASP CB C 13 41.1 0.2 . 1 . . . . 3 ASP CB . 16652 1 6 . 1 1 4 4 PRO HA H 1 4.39 0.02 . 1 . . . . 4 PRO HA . 16652 1 7 . 1 1 4 4 PRO HB2 H 1 2.32 0.02 . 1 . . . . 4 PRO HB2 . 16652 1 8 . 1 1 4 4 PRO HB3 H 1 1.92 0.02 . 1 . . . . 4 PRO HB3 . 16652 1 9 . 1 1 4 4 PRO HD2 H 1 3.89 0.02 . 1 . . . . 4 PRO HD2 . 16652 1 10 . 1 1 4 4 PRO HD3 H 1 3.79 0.02 . 1 . . . . 4 PRO HD3 . 16652 1 11 . 1 1 4 4 PRO HG2 H 1 2.03 0.02 . 1 . . . . 4 PRO HG2 . 16652 1 12 . 1 1 4 4 PRO HG3 H 1 2.03 0.02 . 1 . . . . 4 PRO HG3 . 16652 1 13 . 1 1 4 4 PRO C C 13 177.1 0.2 . 1 . . . . 4 PRO C . 16652 1 14 . 1 1 4 4 PRO CA C 13 63.7 0.2 . 1 . . . . 4 PRO CA . 16652 1 15 . 1 1 4 4 PRO CB C 13 32.3 0.2 . 1 . . . . 4 PRO CB . 16652 1 16 . 1 1 4 4 PRO CD C 13 50.9 0.2 . 1 . . . . 4 PRO CD . 16652 1 17 . 1 1 4 4 PRO CG C 13 27.4 0.2 . 1 . . . . 4 PRO CG . 16652 1 18 . 1 1 5 5 LEU H H 1 8.38 0.02 . 1 . . . . 5 LEU H . 16652 1 19 . 1 1 5 5 LEU HA H 1 4.26 0.02 . 1 . . . . 5 LEU HA . 16652 1 20 . 1 1 5 5 LEU HB2 H 1 1.68 0.02 . 1 . . . . 5 LEU HB2 . 16652 1 21 . 1 1 5 5 LEU HB3 H 1 1.49 0.02 . 1 . . . . 5 LEU HB3 . 16652 1 22 . 1 1 5 5 LEU HD11 H 1 0.93 0.02 . 1 . . . . 5 LEU HD1 . 16652 1 23 . 1 1 5 5 LEU HD12 H 1 0.93 0.02 . 1 . . . . 5 LEU HD1 . 16652 1 24 . 1 1 5 5 LEU HD13 H 1 0.93 0.02 . 1 . . . . 5 LEU HD1 . 16652 1 25 . 1 1 5 5 LEU HD21 H 1 0.75 0.02 . 1 . . . . 5 LEU HD2 . 16652 1 26 . 1 1 5 5 LEU HD22 H 1 0.75 0.02 . 1 . . . . 5 LEU HD2 . 16652 1 27 . 1 1 5 5 LEU HD23 H 1 0.75 0.02 . 1 . . . . 5 LEU HD2 . 16652 1 28 . 1 1 5 5 LEU HG H 1 1.63 0.02 . 1 . . . . 5 LEU HG . 16652 1 29 . 1 1 5 5 LEU C C 13 177.7 0.2 . 1 . . . . 5 LEU C . 16652 1 30 . 1 1 5 5 LEU CA C 13 55.4 0.2 . 1 . . . . 5 LEU CA . 16652 1 31 . 1 1 5 5 LEU CB C 13 41.9 0.2 . 1 . . . . 5 LEU CB . 16652 1 32 . 1 1 5 5 LEU CD1 C 13 25.0 0.2 . 1 . . . . 5 LEU CD1 . 16652 1 33 . 1 1 5 5 LEU CD2 C 13 23.6 0.2 . 1 . . . . 5 LEU CD2 . 16652 1 34 . 1 1 5 5 LEU CG C 13 27.1 0.2 . 1 . . . . 5 LEU CG . 16652 1 35 . 1 1 5 5 LEU N N 15 120.9 0.2 . 1 . . . . 5 LEU N . 16652 1 36 . 1 1 6 6 MET H H 1 8.08 0.02 . 1 . . . . 6 MET H . 16652 1 37 . 1 1 6 6 MET HA H 1 4.38 0.02 . 1 . . . . 6 MET HA . 16652 1 38 . 1 1 6 6 MET HB2 H 1 1.96 0.02 . 1 . . . . 6 MET HB2 . 16652 1 39 . 1 1 6 6 MET HB3 H 1 1.96 0.02 . 1 . . . . 6 MET HB3 . 16652 1 40 . 1 1 6 6 MET HG2 H 1 2.47 0.02 . 1 . . . . 6 MET HG2 . 16652 1 41 . 1 1 6 6 MET HG3 H 1 2.39 0.02 . 1 . . . . 6 MET HG3 . 16652 1 42 . 1 1 6 6 MET C C 13 175.9 0.2 . 1 . . . . 6 MET C . 16652 1 43 . 1 1 6 6 MET CA C 13 55.8 0.2 . 1 . . . . 6 MET CA . 16652 1 44 . 1 1 6 6 MET CB C 13 32.9 0.2 . 1 . . . . 6 MET CB . 16652 1 45 . 1 1 6 6 MET CG C 13 32.1 0.2 . 1 . . . . 6 MET CG . 16652 1 46 . 1 1 6 6 MET N N 15 119.5 0.2 . 1 . . . . 6 MET N . 16652 1 47 . 1 1 7 7 TYR H H 1 7.97 0.02 . 1 . . . . 7 TYR H . 16652 1 48 . 1 1 7 7 TYR HA H 1 4.61 0.02 . 1 . . . . 7 TYR HA . 16652 1 49 . 1 1 7 7 TYR HB2 H 1 3.10 0.02 . 1 . . . . 7 TYR HB2 . 16652 1 50 . 1 1 7 7 TYR HB3 H 1 2.94 0.02 . 1 . . . . 7 TYR HB3 . 16652 1 51 . 1 1 7 7 TYR HD1 H 1 7.13 0.02 . 1 . . . . 7 TYR HD1 . 16652 1 52 . 1 1 7 7 TYR HD2 H 1 7.13 0.02 . 1 . . . . 7 TYR HD2 . 16652 1 53 . 1 1 7 7 TYR HE1 H 1 6.83 0.02 . 1 . . . . 7 TYR HE1 . 16652 1 54 . 1 1 7 7 TYR HE2 H 1 6.83 0.02 . 1 . . . . 7 TYR HE2 . 16652 1 55 . 1 1 7 7 TYR C C 13 175.6 0.2 . 1 . . . . 7 TYR C . 16652 1 56 . 1 1 7 7 TYR CA C 13 57.8 0.2 . 1 . . . . 7 TYR CA . 16652 1 57 . 1 1 7 7 TYR CB C 13 38.7 0.2 . 1 . . . . 7 TYR CB . 16652 1 58 . 1 1 7 7 TYR CD1 C 13 133.2 0.2 . 1 . . . . 7 TYR CD1 . 16652 1 59 . 1 1 7 7 TYR CD2 C 13 133.2 0.2 . 1 . . . . 7 TYR CD2 . 16652 1 60 . 1 1 7 7 TYR CE1 C 13 118.1 0.2 . 1 . . . . 7 TYR CE1 . 16652 1 61 . 1 1 7 7 TYR CE2 C 13 118.1 0.2 . 1 . . . . 7 TYR CE2 . 16652 1 62 . 1 1 7 7 TYR N N 15 119.9 0.2 . 1 . . . . 7 TYR N . 16652 1 63 . 1 1 8 8 GLN H H 1 8.25 0.02 . 1 . . . . 8 GLN H . 16652 1 64 . 1 1 8 8 GLN HA H 1 4.33 0.02 . 1 . . . . 8 GLN HA . 16652 1 65 . 1 1 8 8 GLN HB2 H 1 2.12 0.02 . 1 . . . . 8 GLN HB2 . 16652 1 66 . 1 1 8 8 GLN HB3 H 1 1.99 0.02 . 1 . . . . 8 GLN HB3 . 16652 1 67 . 1 1 8 8 GLN HE21 H 1 7.60 0.02 . 1 . . . . 8 GLN HE21 . 16652 1 68 . 1 1 8 8 GLN HE22 H 1 6.87 0.02 . 1 . . . . 8 GLN HE22 . 16652 1 69 . 1 1 8 8 GLN HG2 H 1 2.31 0.02 . 1 . . . . 8 GLN HG2 . 16652 1 70 . 1 1 8 8 GLN HG3 H 1 2.31 0.02 . 1 . . . . 8 GLN HG3 . 16652 1 71 . 1 1 8 8 GLN C C 13 175.4 0.2 . 1 . . . . 8 GLN C . 16652 1 72 . 1 1 8 8 GLN CA C 13 55.9 0.2 . 1 . . . . 8 GLN CA . 16652 1 73 . 1 1 8 8 GLN CB C 13 29.7 0.2 . 1 . . . . 8 GLN CB . 16652 1 74 . 1 1 8 8 GLN CD C 13 180.3 0.2 . 1 . . . . 8 GLN CD . 16652 1 75 . 1 1 8 8 GLN CG C 13 34.0 0.2 . 1 . . . . 8 GLN CG . 16652 1 76 . 1 1 8 8 GLN N N 15 121.4 0.2 . 1 . . . . 8 GLN N . 16652 1 77 . 1 1 8 8 GLN NE2 N 15 112.4 0.2 . 1 . . . . 8 GLN NE2 . 16652 1 78 . 1 1 9 9 GLN H H 1 8.29 0.02 . 1 . . . . 9 GLN H . 16652 1 79 . 1 1 9 9 GLN HA H 1 4.44 0.02 . 1 . . . . 9 GLN HA . 16652 1 80 . 1 1 9 9 GLN HB2 H 1 2.19 0.02 . 1 . . . . 9 GLN HB2 . 16652 1 81 . 1 1 9 9 GLN HB3 H 1 2.02 0.02 . 1 . . . . 9 GLN HB3 . 16652 1 82 . 1 1 9 9 GLN HE21 H 1 7.57 0.02 . 1 . . . . 9 GLN HE21 . 16652 1 83 . 1 1 9 9 GLN HE22 H 1 6.83 0.02 . 1 . . . . 9 GLN HE22 . 16652 1 84 . 1 1 9 9 GLN HG2 H 1 2.37 0.02 . 1 . . . . 9 GLN HG2 . 16652 1 85 . 1 1 9 9 GLN HG3 H 1 2.37 0.02 . 1 . . . . 9 GLN HG3 . 16652 1 86 . 1 1 9 9 GLN C C 13 175.1 0.2 . 1 . . . . 9 GLN C . 16652 1 87 . 1 1 9 9 GLN CA C 13 55.6 0.2 . 1 . . . . 9 GLN CA . 16652 1 88 . 1 1 9 9 GLN CB C 13 30.2 0.2 . 1 . . . . 9 GLN CB . 16652 1 89 . 1 1 9 9 GLN CD C 13 180.1 0.2 . 1 . . . . 9 GLN CD . 16652 1 90 . 1 1 9 9 GLN CG C 13 34.0 0.2 . 1 . . . . 9 GLN CG . 16652 1 91 . 1 1 9 9 GLN N N 15 120.9 0.2 . 1 . . . . 9 GLN N . 16652 1 92 . 1 1 9 9 GLN NE2 N 15 112.3 0.2 . 1 . . . . 9 GLN NE2 . 16652 1 93 . 1 1 10 10 ASP H H 1 8.29 0.02 . 1 . . . . 10 ASP H . 16652 1 94 . 1 1 10 10 ASP HA H 1 4.76 0.02 . 1 . . . . 10 ASP HA . 16652 1 95 . 1 1 10 10 ASP HB2 H 1 2.49 0.02 . 1 . . . . 10 ASP HB2 . 16652 1 96 . 1 1 10 10 ASP HB3 H 1 2.49 0.02 . 1 . . . . 10 ASP HB3 . 16652 1 97 . 1 1 10 10 ASP C C 13 174.6 0.2 . 1 . . . . 10 ASP C . 16652 1 98 . 1 1 10 10 ASP CA C 13 54.3 0.2 . 1 . . . . 10 ASP CA . 16652 1 99 . 1 1 10 10 ASP CB C 13 42.4 0.2 . 1 . . . . 10 ASP CB . 16652 1 100 . 1 1 10 10 ASP N N 15 121.4 0.2 . 1 . . . . 10 ASP N . 16652 1 101 . 1 1 11 11 ASN H H 1 8.05 0.02 . 1 . . . . 11 ASN H . 16652 1 102 . 1 1 11 11 ASN HA H 1 5.27 0.02 . 1 . . . . 11 ASN HA . 16652 1 103 . 1 1 11 11 ASN HB2 H 1 2.51 0.02 . 1 . . . . 11 ASN HB2 . 16652 1 104 . 1 1 11 11 ASN HB3 H 1 2.35 0.02 . 1 . . . . 11 ASN HB3 . 16652 1 105 . 1 1 11 11 ASN C C 13 173.4 0.2 . 1 . . . . 11 ASN C . 16652 1 106 . 1 1 11 11 ASN CA C 13 52.9 0.2 . 1 . . . . 11 ASN CA . 16652 1 107 . 1 1 11 11 ASN CB C 13 42.9 0.2 . 1 . . . . 11 ASN CB . 16652 1 108 . 1 1 11 11 ASN N N 15 116.8 0.2 . 1 . . . . 11 ASN N . 16652 1 109 . 1 1 12 12 PHE H H 1 9.42 0.02 . 1 . . . . 12 PHE H . 16652 1 110 . 1 1 12 12 PHE HA H 1 5.28 0.02 . 1 . . . . 12 PHE HA . 16652 1 111 . 1 1 12 12 PHE HB2 H 1 2.76 0.02 . 1 . . . . 12 PHE HB2 . 16652 1 112 . 1 1 12 12 PHE HB3 H 1 2.55 0.02 . 1 . . . . 12 PHE HB3 . 16652 1 113 . 1 1 12 12 PHE HD1 H 1 6.99 0.02 . 1 . . . . 12 PHE HD1 . 16652 1 114 . 1 1 12 12 PHE HD2 H 1 6.99 0.02 . 1 . . . . 12 PHE HD2 . 16652 1 115 . 1 1 12 12 PHE HE1 H 1 7.54 0.02 . 1 . . . . 12 PHE HE1 . 16652 1 116 . 1 1 12 12 PHE HE2 H 1 7.54 0.02 . 1 . . . . 12 PHE HE2 . 16652 1 117 . 1 1 12 12 PHE C C 13 175.6 0.2 . 1 . . . . 12 PHE C . 16652 1 118 . 1 1 12 12 PHE CA C 13 57.2 0.2 . 1 . . . . 12 PHE CA . 16652 1 119 . 1 1 12 12 PHE CB C 13 42.9 0.2 . 1 . . . . 12 PHE CB . 16652 1 120 . 1 1 12 12 PHE CD1 C 13 131.5 0.2 . 1 . . . . 12 PHE CD1 . 16652 1 121 . 1 1 12 12 PHE CD2 C 13 131.5 0.2 . 1 . . . . 12 PHE CD2 . 16652 1 122 . 1 1 12 12 PHE CE1 C 13 131.6 0.2 . 1 . . . . 12 PHE CE1 . 16652 1 123 . 1 1 12 12 PHE CE2 C 13 131.6 0.2 . 1 . . . . 12 PHE CE2 . 16652 1 124 . 1 1 12 12 PHE N N 15 118.5 0.2 . 1 . . . . 12 PHE N . 16652 1 125 . 1 1 13 13 VAL H H 1 9.08 0.02 . 1 . . . . 13 VAL H . 16652 1 126 . 1 1 13 13 VAL HA H 1 4.57 0.02 . 1 . . . . 13 VAL HA . 16652 1 127 . 1 1 13 13 VAL HB H 1 1.57 0.02 . 1 . . . . 13 VAL HB . 16652 1 128 . 1 1 13 13 VAL HG11 H 1 0.81 0.02 . 1 . . . . 13 VAL HG1 . 16652 1 129 . 1 1 13 13 VAL HG12 H 1 0.81 0.02 . 1 . . . . 13 VAL HG1 . 16652 1 130 . 1 1 13 13 VAL HG13 H 1 0.81 0.02 . 1 . . . . 13 VAL HG1 . 16652 1 131 . 1 1 13 13 VAL HG21 H 1 0.79 0.02 . 1 . . . . 13 VAL HG2 . 16652 1 132 . 1 1 13 13 VAL HG22 H 1 0.79 0.02 . 1 . . . . 13 VAL HG2 . 16652 1 133 . 1 1 13 13 VAL HG23 H 1 0.79 0.02 . 1 . . . . 13 VAL HG2 . 16652 1 134 . 1 1 13 13 VAL C C 13 174.2 0.2 . 1 . . . . 13 VAL C . 16652 1 135 . 1 1 13 13 VAL CA C 13 61.1 0.2 . 1 . . . . 13 VAL CA . 16652 1 136 . 1 1 13 13 VAL CB C 13 32.9 0.2 . 1 . . . . 13 VAL CB . 16652 1 137 . 1 1 13 13 VAL CG1 C 13 20.4 0.2 . 1 . . . . 13 VAL CG1 . 16652 1 138 . 1 1 13 13 VAL CG2 C 13 22.6 0.2 . 1 . . . . 13 VAL CG2 . 16652 1 139 . 1 1 13 13 VAL N N 15 122.4 0.2 . 1 . . . . 13 VAL N . 16652 1 140 . 1 1 14 14 VAL H H 1 8.99 0.02 . 1 . . . . 14 VAL H . 16652 1 141 . 1 1 14 14 VAL HA H 1 5.07 0.02 . 1 . . . . 14 VAL HA . 16652 1 142 . 1 1 14 14 VAL HB H 1 1.81 0.02 . 1 . . . . 14 VAL HB . 16652 1 143 . 1 1 14 14 VAL HG11 H 1 0.88 0.02 . 1 . . . . 14 VAL HG1 . 16652 1 144 . 1 1 14 14 VAL HG12 H 1 0.88 0.02 . 1 . . . . 14 VAL HG1 . 16652 1 145 . 1 1 14 14 VAL HG13 H 1 0.88 0.02 . 1 . . . . 14 VAL HG1 . 16652 1 146 . 1 1 14 14 VAL HG21 H 1 0.92 0.02 . 1 . . . . 14 VAL HG2 . 16652 1 147 . 1 1 14 14 VAL HG22 H 1 0.92 0.02 . 1 . . . . 14 VAL HG2 . 16652 1 148 . 1 1 14 14 VAL HG23 H 1 0.92 0.02 . 1 . . . . 14 VAL HG2 . 16652 1 149 . 1 1 14 14 VAL C C 13 175.5 0.2 . 1 . . . . 14 VAL C . 16652 1 150 . 1 1 14 14 VAL CA C 13 61.3 0.2 . 1 . . . . 14 VAL CA . 16652 1 151 . 1 1 14 14 VAL CB C 13 34.3 0.2 . 1 . . . . 14 VAL CB . 16652 1 152 . 1 1 14 14 VAL CG1 C 13 20.9 0.2 . 1 . . . . 14 VAL CG1 . 16652 1 153 . 1 1 14 14 VAL CG2 C 13 22.9 0.2 . 1 . . . . 14 VAL CG2 . 16652 1 154 . 1 1 14 14 VAL N N 15 127.2 0.2 . 1 . . . . 14 VAL N . 16652 1 155 . 1 1 15 15 LEU H H 1 9.46 0.02 . 1 . . . . 15 LEU H . 16652 1 156 . 1 1 15 15 LEU HA H 1 4.98 0.02 . 1 . . . . 15 LEU HA . 16652 1 157 . 1 1 15 15 LEU HB2 H 1 1.83 0.02 . 1 . . . . 15 LEU HB2 . 16652 1 158 . 1 1 15 15 LEU HB3 H 1 1.69 0.02 . 1 . . . . 15 LEU HB3 . 16652 1 159 . 1 1 15 15 LEU HD11 H 1 1.00 0.02 . 1 . . . . 15 LEU HD1 . 16652 1 160 . 1 1 15 15 LEU HD12 H 1 1.00 0.02 . 1 . . . . 15 LEU HD1 . 16652 1 161 . 1 1 15 15 LEU HD13 H 1 1.00 0.02 . 1 . . . . 15 LEU HD1 . 16652 1 162 . 1 1 15 15 LEU HD21 H 1 0.94 0.02 . 1 . . . . 15 LEU HD2 . 16652 1 163 . 1 1 15 15 LEU HD22 H 1 0.94 0.02 . 1 . . . . 15 LEU HD2 . 16652 1 164 . 1 1 15 15 LEU HD23 H 1 0.94 0.02 . 1 . . . . 15 LEU HD2 . 16652 1 165 . 1 1 15 15 LEU HG H 1 1.68 0.02 . 1 . . . . 15 LEU HG . 16652 1 166 . 1 1 15 15 LEU C C 13 174.5 0.2 . 1 . . . . 15 LEU C . 16652 1 167 . 1 1 15 15 LEU CA C 13 53.8 0.2 . 1 . . . . 15 LEU CA . 16652 1 168 . 1 1 15 15 LEU CB C 13 43.2 0.2 . 1 . . . . 15 LEU CB . 16652 1 169 . 1 1 15 15 LEU CD1 C 13 25.7 0.2 . 1 . . . . 15 LEU CD1 . 16652 1 170 . 1 1 15 15 LEU CD2 C 13 24.7 0.2 . 1 . . . . 15 LEU CD2 . 16652 1 171 . 1 1 15 15 LEU CG C 13 28.1 0.2 . 1 . . . . 15 LEU CG . 16652 1 172 . 1 1 15 15 LEU N N 15 130.6 0.2 . 1 . . . . 15 LEU N . 16652 1 173 . 1 1 16 16 GLU H H 1 8.44 0.02 . 1 . . . . 16 GLU H . 16652 1 174 . 1 1 16 16 GLU HA H 1 5.14 0.02 . 1 . . . . 16 GLU HA . 16652 1 175 . 1 1 16 16 GLU HB2 H 1 1.80 0.02 . 1 . . . . 16 GLU HB2 . 16652 1 176 . 1 1 16 16 GLU HB3 H 1 1.80 0.02 . 1 . . . . 16 GLU HB3 . 16652 1 177 . 1 1 16 16 GLU HG2 H 1 2.19 0.02 . 1 . . . . 16 GLU HG2 . 16652 1 178 . 1 1 16 16 GLU HG3 H 1 2.19 0.02 . 1 . . . . 16 GLU HG3 . 16652 1 179 . 1 1 16 16 GLU CA C 13 54.6 0.2 . 1 . . . . 16 GLU CA . 16652 1 180 . 1 1 16 16 GLU CB C 13 33.4 0.2 . 1 . . . . 16 GLU CB . 16652 1 181 . 1 1 16 16 GLU CG C 13 36.2 0.2 . 1 . . . . 16 GLU CG . 16652 1 182 . 1 1 16 16 GLU N N 15 124.9 0.2 . 1 . . . . 16 GLU N . 16652 1 183 . 1 1 17 17 THR H H 1 7.91 0.02 . 1 . . . . 17 THR H . 16652 1 184 . 1 1 17 17 THR HA H 1 3.87 0.02 . 1 . . . . 17 THR HA . 16652 1 185 . 1 1 17 17 THR HB H 1 3.87 0.02 . 1 . . . . 17 THR HB . 16652 1 186 . 1 1 17 17 THR HG21 H 1 1.42 0.02 . 1 . . . . 17 THR HG2 . 16652 1 187 . 1 1 17 17 THR HG22 H 1 1.42 0.02 . 1 . . . . 17 THR HG2 . 16652 1 188 . 1 1 17 17 THR HG23 H 1 1.42 0.02 . 1 . . . . 17 THR HG2 . 16652 1 189 . 1 1 17 17 THR C C 13 174.4 0.2 . 1 . . . . 17 THR C . 16652 1 190 . 1 1 17 17 THR CA C 13 65.7 0.2 . 1 . . . . 17 THR CA . 16652 1 191 . 1 1 17 17 THR CB C 13 70.3 0.2 . 1 . . . . 17 THR CB . 16652 1 192 . 1 1 17 17 THR CG2 C 13 22.0 0.2 . 1 . . . . 17 THR CG2 . 16652 1 193 . 1 1 18 18 ASN H H 1 9.25 0.02 . 1 . . . . 18 ASN H . 16652 1 194 . 1 1 18 18 ASN HA H 1 4.44 0.02 . 1 . . . . 18 ASN HA . 16652 1 195 . 1 1 18 18 ASN HB2 H 1 3.17 0.02 . 1 . . . . 18 ASN HB2 . 16652 1 196 . 1 1 18 18 ASN HB3 H 1 3.10 0.02 . 1 . . . . 18 ASN HB3 . 16652 1 197 . 1 1 18 18 ASN HD21 H 1 7.67 0.02 . 1 . . . . 18 ASN HD21 . 16652 1 198 . 1 1 18 18 ASN HD22 H 1 6.99 0.02 . 1 . . . . 18 ASN HD22 . 16652 1 199 . 1 1 18 18 ASN C C 13 173.7 0.2 . 1 . . . . 18 ASN C . 16652 1 200 . 1 1 18 18 ASN CA C 13 55.4 0.2 . 1 . . . . 18 ASN CA . 16652 1 201 . 1 1 18 18 ASN CB C 13 37.6 0.2 . 1 . . . . 18 ASN CB . 16652 1 202 . 1 1 18 18 ASN CG C 13 178.3 0.2 . 1 . . . . 18 ASN CG . 16652 1 203 . 1 1 18 18 ASN N N 15 119.7 0.2 . 1 . . . . 18 ASN N . 16652 1 204 . 1 1 18 18 ASN ND2 N 15 112.8 0.2 . 1 . . . . 18 ASN ND2 . 16652 1 205 . 1 1 19 19 GLN H H 1 8.30 0.02 . 1 . . . . 19 GLN H . 16652 1 206 . 1 1 19 19 GLN HA H 1 5.00 0.02 . 1 . . . . 19 GLN HA . 16652 1 207 . 1 1 19 19 GLN HB2 H 1 2.27 0.02 . 1 . . . . 19 GLN HB2 . 16652 1 208 . 1 1 19 19 GLN HB3 H 1 1.81 0.02 . 1 . . . . 19 GLN HB3 . 16652 1 209 . 1 1 19 19 GLN HE21 H 1 7.36 0.02 . 1 . . . . 19 GLN HE21 . 16652 1 210 . 1 1 19 19 GLN HE22 H 1 6.75 0.02 . 1 . . . . 19 GLN HE22 . 16652 1 211 . 1 1 19 19 GLN HG2 H 1 2.24 0.02 . 1 . . . . 19 GLN HG2 . 16652 1 212 . 1 1 19 19 GLN HG3 H 1 2.24 0.02 . 1 . . . . 19 GLN HG3 . 16652 1 213 . 1 1 19 19 GLN CA C 13 52.8 0.2 . 1 . . . . 19 GLN CA . 16652 1 214 . 1 1 19 19 GLN CB C 13 29.9 0.2 . 1 . . . . 19 GLN CB . 16652 1 215 . 1 1 19 19 GLN CD C 13 180.1 0.2 . 1 . . . . 19 GLN CD . 16652 1 216 . 1 1 19 19 GLN CG C 13 32.3 0.2 . 1 . . . . 19 GLN CG . 16652 1 217 . 1 1 19 19 GLN N N 15 117.3 0.2 . 1 . . . . 19 GLN N . 16652 1 218 . 1 1 19 19 GLN NE2 N 15 112.2 0.2 . 1 . . . . 19 GLN NE2 . 16652 1 219 . 1 1 20 20 PRO HA H 1 4.60 0.02 . 1 . . . . 20 PRO HA . 16652 1 220 . 1 1 20 20 PRO HB2 H 1 2.35 0.02 . 1 . . . . 20 PRO HB2 . 16652 1 221 . 1 1 20 20 PRO HB3 H 1 1.92 0.02 . 1 . . . . 20 PRO HB3 . 16652 1 222 . 1 1 20 20 PRO HD2 H 1 3.78 0.02 . 1 . . . . 20 PRO HD2 . 16652 1 223 . 1 1 20 20 PRO HD3 H 1 3.78 0.02 . 1 . . . . 20 PRO HD3 . 16652 1 224 . 1 1 20 20 PRO HG2 H 1 2.05 0.02 . 1 . . . . 20 PRO HG2 . 16652 1 225 . 1 1 20 20 PRO HG3 H 1 2.05 0.02 . 1 . . . . 20 PRO HG3 . 16652 1 226 . 1 1 20 20 PRO CA C 13 62.5 0.2 . 1 . . . . 20 PRO CA . 16652 1 227 . 1 1 20 20 PRO CB C 13 32.2 0.2 . 1 . . . . 20 PRO CB . 16652 1 228 . 1 1 20 20 PRO CD C 13 50.4 0.2 . 1 . . . . 20 PRO CD . 16652 1 229 . 1 1 20 20 PRO CG C 13 27.3 0.2 . 1 . . . . 20 PRO CG . 16652 1 230 . 1 1 22 22 GLN C C 13 174.1 0.2 . 1 . . . . 22 GLN C . 16652 1 231 . 1 1 23 23 PHE H H 1 8.68 0.02 . 1 . . . . 23 PHE H . 16652 1 232 . 1 1 23 23 PHE HA H 1 5.61 0.02 . 1 . . . . 23 PHE HA . 16652 1 233 . 1 1 23 23 PHE HB2 H 1 2.83 0.02 . 1 . . . . 23 PHE HB2 . 16652 1 234 . 1 1 23 23 PHE HB3 H 1 2.94 0.02 . 1 . . . . 23 PHE HB3 . 16652 1 235 . 1 1 23 23 PHE HD1 H 1 7.04 0.02 . 1 . . . . 23 PHE HD1 . 16652 1 236 . 1 1 23 23 PHE HD2 H 1 7.04 0.02 . 1 . . . . 23 PHE HD2 . 16652 1 237 . 1 1 23 23 PHE C C 13 180.1 0.2 . 1 . . . . 23 PHE C . 16652 1 238 . 1 1 23 23 PHE CA C 13 56.6 0.2 . 1 . . . . 23 PHE CA . 16652 1 239 . 1 1 23 23 PHE CB C 13 40.0 0.2 . 1 . . . . 23 PHE CB . 16652 1 240 . 1 1 23 23 PHE CD1 C 13 131.6 0.2 . 1 . . . . 23 PHE CD1 . 16652 1 241 . 1 1 23 23 PHE CD2 C 13 131.6 0.2 . 1 . . . . 23 PHE CD2 . 16652 1 242 . 1 1 23 23 PHE N N 15 121.4 0.2 . 1 . . . . 23 PHE N . 16652 1 243 . 1 1 24 24 LEU H H 1 8.90 0.02 . 1 . . . . 24 LEU H . 16652 1 244 . 1 1 24 24 LEU HA H 1 5.16 0.02 . 1 . . . . 24 LEU HA . 16652 1 245 . 1 1 24 24 LEU HB2 H 1 1.84 0.02 . 1 . . . . 24 LEU HB2 . 16652 1 246 . 1 1 24 24 LEU HB3 H 1 1.41 0.02 . 1 . . . . 24 LEU HB3 . 16652 1 247 . 1 1 24 24 LEU HD11 H 1 0.70 0.02 . 1 . . . . 24 LEU HD1 . 16652 1 248 . 1 1 24 24 LEU HD12 H 1 0.70 0.02 . 1 . . . . 24 LEU HD1 . 16652 1 249 . 1 1 24 24 LEU HD13 H 1 0.70 0.02 . 1 . . . . 24 LEU HD1 . 16652 1 250 . 1 1 24 24 LEU HD21 H 1 0.86 0.02 . 1 . . . . 24 LEU HD2 . 16652 1 251 . 1 1 24 24 LEU HD22 H 1 0.86 0.02 . 1 . . . . 24 LEU HD2 . 16652 1 252 . 1 1 24 24 LEU HD23 H 1 0.86 0.02 . 1 . . . . 24 LEU HD2 . 16652 1 253 . 1 1 24 24 LEU HG H 1 1.52 0.02 . 1 . . . . 24 LEU HG . 16652 1 254 . 1 1 24 24 LEU C C 13 176.9 0.2 . 1 . . . . 24 LEU C . 16652 1 255 . 1 1 24 24 LEU CA C 13 53.6 0.2 . 1 . . . . 24 LEU CA . 16652 1 256 . 1 1 24 24 LEU CB C 13 46.3 0.2 . 1 . . . . 24 LEU CB . 16652 1 257 . 1 1 24 24 LEU CD1 C 13 25.3 0.2 . 1 . . . . 24 LEU CD1 . 16652 1 258 . 1 1 24 24 LEU CD2 C 13 23.4 0.2 . 1 . . . . 24 LEU CD2 . 16652 1 259 . 1 1 24 24 LEU CG C 13 27.8 0.2 . 1 . . . . 24 LEU CG . 16652 1 260 . 1 1 24 24 LEU N N 15 123.9 0.2 . 1 . . . . 24 LEU N . 16652 1 261 . 1 1 25 25 THR H H 1 8.89 0.02 . 1 . . . . 25 THR H . 16652 1 262 . 1 1 25 25 THR HA H 1 5.22 0.02 . 1 . . . . 25 THR HA . 16652 1 263 . 1 1 25 25 THR HB H 1 4.79 0.02 . 1 . . . . 25 THR HB . 16652 1 264 . 1 1 25 25 THR HG21 H 1 1.42 0.02 . 1 . . . . 25 THR HG2 . 16652 1 265 . 1 1 25 25 THR HG22 H 1 1.42 0.02 . 1 . . . . 25 THR HG2 . 16652 1 266 . 1 1 25 25 THR HG23 H 1 1.42 0.02 . 1 . . . . 25 THR HG2 . 16652 1 267 . 1 1 25 25 THR C C 13 176.3 0.2 . 1 . . . . 25 THR C . 16652 1 268 . 1 1 25 25 THR CA C 13 61.1 0.2 . 1 . . . . 25 THR CA . 16652 1 269 . 1 1 25 25 THR CB C 13 71.9 0.2 . 1 . . . . 25 THR CB . 16652 1 270 . 1 1 25 25 THR CG2 C 13 22.2 0.2 . 1 . . . . 25 THR CG2 . 16652 1 271 . 1 1 25 25 THR N N 15 111.7 0.2 . 1 . . . . 25 THR N . 16652 1 272 . 1 1 26 26 THR H H 1 8.45 0.02 . 1 . . . . 26 THR H . 16652 1 273 . 1 1 26 26 THR HA H 1 3.80 0.02 . 1 . . . . 26 THR HA . 16652 1 274 . 1 1 26 26 THR HB H 1 4.32 0.02 . 1 . . . . 26 THR HB . 16652 1 275 . 1 1 26 26 THR HG21 H 1 1.28 0.02 . 1 . . . . 26 THR HG2 . 16652 1 276 . 1 1 26 26 THR HG22 H 1 1.28 0.02 . 1 . . . . 26 THR HG2 . 16652 1 277 . 1 1 26 26 THR HG23 H 1 1.28 0.02 . 1 . . . . 26 THR HG2 . 16652 1 278 . 1 1 26 26 THR C C 13 175.7 0.2 . 1 . . . . 26 THR C . 16652 1 279 . 1 1 26 26 THR CA C 13 68.5 0.2 . 1 . . . . 26 THR CA . 16652 1 280 . 1 1 26 26 THR CB C 13 68.9 0.2 . 1 . . . . 26 THR CB . 16652 1 281 . 1 1 26 26 THR CG2 C 13 22.1 0.2 . 1 . . . . 26 THR CG2 . 16652 1 282 . 1 1 26 26 THR N N 15 115.6 0.2 . 1 . . . . 26 THR N . 16652 1 283 . 1 1 27 27 ILE H H 1 8.07 0.02 . 1 . . . . 27 ILE H . 16652 1 284 . 1 1 27 27 ILE HA H 1 3.81 0.02 . 1 . . . . 27 ILE HA . 16652 1 285 . 1 1 27 27 ILE HB H 1 1.83 0.02 . 1 . . . . 27 ILE HB . 16652 1 286 . 1 1 27 27 ILE HD11 H 1 0.89 0.02 . 1 . . . . 27 ILE HD1 . 16652 1 287 . 1 1 27 27 ILE HD12 H 1 0.89 0.02 . 1 . . . . 27 ILE HD1 . 16652 1 288 . 1 1 27 27 ILE HD13 H 1 0.89 0.02 . 1 . . . . 27 ILE HD1 . 16652 1 289 . 1 1 27 27 ILE HG12 H 1 1.56 0.02 . 1 . . . . 27 ILE HG12 . 16652 1 290 . 1 1 27 27 ILE HG13 H 1 1.32 0.02 . 1 . . . . 27 ILE HG13 . 16652 1 291 . 1 1 27 27 ILE HG21 H 1 0.95 0.02 . 1 . . . . 27 ILE HG2 . 16652 1 292 . 1 1 27 27 ILE HG22 H 1 0.95 0.02 . 1 . . . . 27 ILE HG2 . 16652 1 293 . 1 1 27 27 ILE HG23 H 1 0.95 0.02 . 1 . . . . 27 ILE HG2 . 16652 1 294 . 1 1 27 27 ILE C C 13 178.2 0.2 . 1 . . . . 27 ILE C . 16652 1 295 . 1 1 27 27 ILE CA C 13 64.5 0.2 . 1 . . . . 27 ILE CA . 16652 1 296 . 1 1 27 27 ILE CB C 13 37.8 0.2 . 1 . . . . 27 ILE CB . 16652 1 297 . 1 1 27 27 ILE CD1 C 13 13.0 0.2 . 1 . . . . 27 ILE CD1 . 16652 1 298 . 1 1 27 27 ILE CG1 C 13 29.0 0.2 . 1 . . . . 27 ILE CG1 . 16652 1 299 . 1 1 27 27 ILE CG2 C 13 17.6 0.2 . 1 . . . . 27 ILE CG2 . 16652 1 300 . 1 1 27 27 ILE N N 15 118.0 0.2 . 1 . . . . 27 ILE N . 16652 1 301 . 1 1 28 28 GLU H H 1 7.36 0.02 . 1 . . . . 28 GLU H . 16652 1 302 . 1 1 28 28 GLU HA H 1 3.99 0.02 . 1 . . . . 28 GLU HA . 16652 1 303 . 1 1 28 28 GLU HB2 H 1 2.40 0.02 . 1 . . . . 28 GLU HB2 . 16652 1 304 . 1 1 28 28 GLU HB3 H 1 1.97 0.02 . 1 . . . . 28 GLU HB3 . 16652 1 305 . 1 1 28 28 GLU HG2 H 1 2.36 0.02 . 1 . . . . 28 GLU HG2 . 16652 1 306 . 1 1 28 28 GLU HG3 H 1 2.26 0.02 . 1 . . . . 28 GLU HG3 . 16652 1 307 . 1 1 28 28 GLU C C 13 180.0 0.2 . 1 . . . . 28 GLU C . 16652 1 308 . 1 1 28 28 GLU CA C 13 58.9 0.2 . 1 . . . . 28 GLU CA . 16652 1 309 . 1 1 28 28 GLU CB C 13 31.2 0.2 . 1 . . . . 28 GLU CB . 16652 1 310 . 1 1 28 28 GLU CG C 13 37.4 0.2 . 1 . . . . 28 GLU CG . 16652 1 311 . 1 1 28 28 GLU N N 15 120.2 0.2 . 1 . . . . 28 GLU N . 16652 1 312 . 1 1 29 29 LEU H H 1 8.91 0.02 . 1 . . . . 29 LEU H . 16652 1 313 . 1 1 29 29 LEU HA H 1 3.80 0.02 . 1 . . . . 29 LEU HA . 16652 1 314 . 1 1 29 29 LEU HB2 H 1 1.59 0.02 . 1 . . . . 29 LEU HB2 . 16652 1 315 . 1 1 29 29 LEU HB3 H 1 0.78 0.02 . 1 . . . . 29 LEU HB3 . 16652 1 316 . 1 1 29 29 LEU HD11 H 1 0.22 0.02 . 1 . . . . 29 LEU HD1 . 16652 1 317 . 1 1 29 29 LEU HD12 H 1 0.22 0.02 . 1 . . . . 29 LEU HD1 . 16652 1 318 . 1 1 29 29 LEU HD13 H 1 0.22 0.02 . 1 . . . . 29 LEU HD1 . 16652 1 319 . 1 1 29 29 LEU HD21 H 1 -0.74 0.02 . 1 . . . . 29 LEU HD2 . 16652 1 320 . 1 1 29 29 LEU HD22 H 1 -0.74 0.02 . 1 . . . . 29 LEU HD2 . 16652 1 321 . 1 1 29 29 LEU HD23 H 1 -0.74 0.02 . 1 . . . . 29 LEU HD2 . 16652 1 322 . 1 1 29 29 LEU HG H 1 0.55 0.02 . 1 . . . . 29 LEU HG . 16652 1 323 . 1 1 29 29 LEU C C 13 177.7 0.2 . 1 . . . . 29 LEU C . 16652 1 324 . 1 1 29 29 LEU CA C 13 57.5 0.2 . 1 . . . . 29 LEU CA . 16652 1 325 . 1 1 29 29 LEU CB C 13 40.7 0.2 . 1 . . . . 29 LEU CB . 16652 1 326 . 1 1 29 29 LEU CD1 C 13 21.6 0.2 . 1 . . . . 29 LEU CD1 . 16652 1 327 . 1 1 29 29 LEU CD2 C 13 24.7 0.2 . 1 . . . . 29 LEU CD2 . 16652 1 328 . 1 1 29 29 LEU CG C 13 26.4 0.2 . 1 . . . . 29 LEU CG . 16652 1 329 . 1 1 29 29 LEU N N 15 123.8 0.2 . 1 . . . . 29 LEU N . 16652 1 330 . 1 1 30 30 LEU H H 1 8.65 0.02 . 1 . . . . 30 LEU H . 16652 1 331 . 1 1 30 30 LEU HA H 1 3.57 0.02 . 1 . . . . 30 LEU HA . 16652 1 332 . 1 1 30 30 LEU HB2 H 1 1.82 0.02 . 1 . . . . 30 LEU HB2 . 16652 1 333 . 1 1 30 30 LEU HB3 H 1 1.46 0.02 . 1 . . . . 30 LEU HB3 . 16652 1 334 . 1 1 30 30 LEU HD11 H 1 0.82 0.02 . 1 . . . . 30 LEU HD1 . 16652 1 335 . 1 1 30 30 LEU HD12 H 1 0.82 0.02 . 1 . . . . 30 LEU HD1 . 16652 1 336 . 1 1 30 30 LEU HD13 H 1 0.82 0.02 . 1 . . . . 30 LEU HD1 . 16652 1 337 . 1 1 30 30 LEU HD21 H 1 0.71 0.02 . 1 . . . . 30 LEU HD2 . 16652 1 338 . 1 1 30 30 LEU HD22 H 1 0.71 0.02 . 1 . . . . 30 LEU HD2 . 16652 1 339 . 1 1 30 30 LEU HD23 H 1 0.71 0.02 . 1 . . . . 30 LEU HD2 . 16652 1 340 . 1 1 30 30 LEU HG H 1 1.50 0.02 . 1 . . . . 30 LEU HG . 16652 1 341 . 1 1 30 30 LEU C C 13 179.1 0.2 . 1 . . . . 30 LEU C . 16652 1 342 . 1 1 30 30 LEU CA C 13 59.1 0.2 . 1 . . . . 30 LEU CA . 16652 1 343 . 1 1 30 30 LEU CB C 13 42.1 0.2 . 1 . . . . 30 LEU CB . 16652 1 344 . 1 1 30 30 LEU CD1 C 13 25.5 0.2 . 1 . . . . 30 LEU CD1 . 16652 1 345 . 1 1 30 30 LEU CD2 C 13 24.2 0.2 . 1 . . . . 30 LEU CD2 . 16652 1 346 . 1 1 30 30 LEU CG C 13 27.0 0.2 . 1 . . . . 30 LEU CG . 16652 1 347 . 1 1 30 30 LEU N N 15 120.9 0.2 . 1 . . . . 30 LEU N . 16652 1 348 . 1 1 31 31 GLU H H 1 7.61 0.02 . 1 . . . . 31 GLU H . 16652 1 349 . 1 1 31 31 GLU HA H 1 3.86 0.02 . 1 . . . . 31 GLU HA . 16652 1 350 . 1 1 31 31 GLU HB2 H 1 2.04 0.02 . 1 . . . . 31 GLU HB2 . 16652 1 351 . 1 1 31 31 GLU HB3 H 1 2.04 0.02 . 1 . . . . 31 GLU HB3 . 16652 1 352 . 1 1 31 31 GLU HG2 H 1 2.36 0.02 . 1 . . . . 31 GLU HG2 . 16652 1 353 . 1 1 31 31 GLU HG3 H 1 2.36 0.02 . 1 . . . . 31 GLU HG3 . 16652 1 354 . 1 1 31 31 GLU C C 13 179.3 0.2 . 1 . . . . 31 GLU C . 16652 1 355 . 1 1 31 31 GLU CA C 13 59.3 0.2 . 1 . . . . 31 GLU CA . 16652 1 356 . 1 1 31 31 GLU CB C 13 29.2 0.2 . 1 . . . . 31 GLU CB . 16652 1 357 . 1 1 31 31 GLU CG C 13 35.9 0.2 . 1 . . . . 31 GLU CG . 16652 1 358 . 1 1 31 31 GLU N N 15 116.8 0.2 . 1 . . . . 31 GLU N . 16652 1 359 . 1 1 32 32 LYS H H 1 7.91 0.02 . 1 . . . . 32 LYS H . 16652 1 360 . 1 1 32 32 LYS HA H 1 4.06 0.02 . 1 . . . . 32 LYS HA . 16652 1 361 . 1 1 32 32 LYS HB2 H 1 1.81 0.02 . 1 . . . . 32 LYS HB2 . 16652 1 362 . 1 1 32 32 LYS HB3 H 1 1.90 0.02 . 1 . . . . 32 LYS HB3 . 16652 1 363 . 1 1 32 32 LYS HD2 H 1 1.66 0.02 . 1 . . . . 32 LYS HD2 . 16652 1 364 . 1 1 32 32 LYS HD3 H 1 1.66 0.02 . 1 . . . . 32 LYS HD3 . 16652 1 365 . 1 1 32 32 LYS HE2 H 1 2.37 0.02 . 1 . . . . 32 LYS HE2 . 16652 1 366 . 1 1 32 32 LYS HE3 H 1 2.37 0.02 . 1 . . . . 32 LYS HE3 . 16652 1 367 . 1 1 32 32 LYS HG2 H 1 1.01 0.02 . 1 . . . . 32 LYS HG2 . 16652 1 368 . 1 1 32 32 LYS HG3 H 1 1.01 0.02 . 1 . . . . 32 LYS HG3 . 16652 1 369 . 1 1 32 32 LYS C C 13 179.3 0.2 . 1 . . . . 32 LYS C . 16652 1 370 . 1 1 32 32 LYS CA C 13 58.7 0.2 . 1 . . . . 32 LYS CA . 16652 1 371 . 1 1 32 32 LYS CB C 13 32.3 0.2 . 1 . . . . 32 LYS CB . 16652 1 372 . 1 1 32 32 LYS CD C 13 29.2 0.2 . 1 . . . . 32 LYS CD . 16652 1 373 . 1 1 32 32 LYS CE C 13 36.7 0.2 . 1 . . . . 32 LYS CE . 16652 1 374 . 1 1 32 32 LYS CG C 13 25.3 0.2 . 1 . . . . 32 LYS CG . 16652 1 375 . 1 1 32 32 LYS N N 15 122.3 0.2 . 1 . . . . 32 LYS N . 16652 1 376 . 1 1 33 33 LEU H H 1 8.81 0.02 . 1 . . . . 33 LEU H . 16652 1 377 . 1 1 33 33 LEU HA H 1 3.63 0.02 . 1 . . . . 33 LEU HA . 16652 1 378 . 1 1 33 33 LEU HB2 H 1 1.73 0.02 . 1 . . . . 33 LEU HB2 . 16652 1 379 . 1 1 33 33 LEU HB3 H 1 0.81 0.02 . 1 . . . . 33 LEU HB3 . 16652 1 380 . 1 1 33 33 LEU HD11 H 1 -0.15 0.02 . 1 . . . . 33 LEU HD1 . 16652 1 381 . 1 1 33 33 LEU HD12 H 1 -0.15 0.02 . 1 . . . . 33 LEU HD1 . 16652 1 382 . 1 1 33 33 LEU HD13 H 1 -0.15 0.02 . 1 . . . . 33 LEU HD1 . 16652 1 383 . 1 1 33 33 LEU HD21 H 1 0.17 0.02 . 1 . . . . 33 LEU HD2 . 16652 1 384 . 1 1 33 33 LEU HD22 H 1 0.17 0.02 . 1 . . . . 33 LEU HD2 . 16652 1 385 . 1 1 33 33 LEU HD23 H 1 0.17 0.02 . 1 . . . . 33 LEU HD2 . 16652 1 386 . 1 1 33 33 LEU HG H 1 1.14 0.02 . 1 . . . . 33 LEU HG . 16652 1 387 . 1 1 33 33 LEU C C 13 179.0 0.2 . 1 . . . . 33 LEU C . 16652 1 388 . 1 1 33 33 LEU CA C 13 58.0 0.2 . 1 . . . . 33 LEU CA . 16652 1 389 . 1 1 33 33 LEU CB C 13 42.1 0.2 . 1 . . . . 33 LEU CB . 16652 1 390 . 1 1 33 33 LEU CD1 C 13 25.4 0.2 . 1 . . . . 33 LEU CD1 . 16652 1 391 . 1 1 33 33 LEU CD2 C 13 22.7 0.2 . 1 . . . . 33 LEU CD2 . 16652 1 392 . 1 1 33 33 LEU CG C 13 26.5 0.2 . 1 . . . . 33 LEU CG . 16652 1 393 . 1 1 33 33 LEU N N 15 118.8 0.2 . 1 . . . . 33 LEU N . 16652 1 394 . 1 1 34 34 LYS H H 1 8.41 0.02 . 1 . . . . 34 LYS H . 16652 1 395 . 1 1 34 34 LYS HA H 1 3.71 0.02 . 1 . . . . 34 LYS HA . 16652 1 396 . 1 1 34 34 LYS HB2 H 1 1.81 0.02 . 1 . . . . 34 LYS HB2 . 16652 1 397 . 1 1 34 34 LYS HB3 H 1 1.81 0.02 . 1 . . . . 34 LYS HB3 . 16652 1 398 . 1 1 34 34 LYS HD2 H 1 1.61 0.02 . 1 . . . . 34 LYS HD2 . 16652 1 399 . 1 1 34 34 LYS HD3 H 1 1.52 0.02 . 1 . . . . 34 LYS HD3 . 16652 1 400 . 1 1 34 34 LYS HE2 H 1 2.83 0.02 . 1 . . . . 34 LYS HE2 . 16652 1 401 . 1 1 34 34 LYS HE3 H 1 2.66 0.02 . 1 . . . . 34 LYS HE3 . 16652 1 402 . 1 1 34 34 LYS HG2 H 1 1.64 0.02 . 1 . . . . 34 LYS HG2 . 16652 1 403 . 1 1 34 34 LYS HG3 H 1 1.13 0.02 . 1 . . . . 34 LYS HG3 . 16652 1 404 . 1 1 34 34 LYS C C 13 178.1 0.2 . 1 . . . . 34 LYS C . 16652 1 405 . 1 1 34 34 LYS CA C 13 61.3 0.2 . 1 . . . . 34 LYS CA . 16652 1 406 . 1 1 34 34 LYS CB C 13 32.0 0.2 . 1 . . . . 34 LYS CB . 16652 1 407 . 1 1 34 34 LYS CD C 13 29.5 0.2 . 1 . . . . 34 LYS CD . 16652 1 408 . 1 1 34 34 LYS CE C 13 41.7 0.2 . 1 . . . . 34 LYS CE . 16652 1 409 . 1 1 34 34 LYS CG C 13 26.3 0.2 . 1 . . . . 34 LYS CG . 16652 1 410 . 1 1 34 34 LYS N N 15 118.7 0.2 . 1 . . . . 34 LYS N . 16652 1 411 . 1 1 35 35 GLY H H 1 7.59 0.02 . 1 . . . . 35 GLY H . 16652 1 412 . 1 1 35 35 GLY HA2 H 1 3.89 0.02 . 1 . . . . 35 GLY HA2 . 16652 1 413 . 1 1 35 35 GLY HA3 H 1 3.89 0.02 . 1 . . . . 35 GLY HA3 . 16652 1 414 . 1 1 35 35 GLY C C 13 176.7 0.2 . 1 . . . . 35 GLY C . 16652 1 415 . 1 1 35 35 GLY CA C 13 46.9 0.2 . 1 . . . . 35 GLY CA . 16652 1 416 . 1 1 35 35 GLY N N 15 103.0 0.2 . 1 . . . . 35 GLY N . 16652 1 417 . 1 1 36 36 GLU H H 1 7.61 0.02 . 1 . . . . 36 GLU H . 16652 1 418 . 1 1 36 36 GLU HA H 1 4.27 0.02 . 1 . . . . 36 GLU HA . 16652 1 419 . 1 1 36 36 GLU HB2 H 1 2.03 0.02 . 1 . . . . 36 GLU HB2 . 16652 1 420 . 1 1 36 36 GLU HB3 H 1 1.71 0.02 . 1 . . . . 36 GLU HB3 . 16652 1 421 . 1 1 36 36 GLU HG2 H 1 2.07 0.02 . 1 . . . . 36 GLU HG2 . 16652 1 422 . 1 1 36 36 GLU HG3 H 1 2.38 0.02 . 1 . . . . 36 GLU HG3 . 16652 1 423 . 1 1 36 36 GLU C C 13 180.2 0.2 . 1 . . . . 36 GLU C . 16652 1 424 . 1 1 36 36 GLU CA C 13 57.8 0.2 . 1 . . . . 36 GLU CA . 16652 1 425 . 1 1 36 36 GLU CB C 13 29.1 0.2 . 1 . . . . 36 GLU CB . 16652 1 426 . 1 1 36 36 GLU CG C 13 35.2 0.2 . 1 . . . . 36 GLU CG . 16652 1 427 . 1 1 36 36 GLU N N 15 118.7 0.2 . 1 . . . . 36 GLU N . 16652 1 428 . 1 1 37 37 LEU H H 1 8.75 0.02 . 1 . . . . 37 LEU H . 16652 1 429 . 1 1 37 37 LEU HA H 1 3.90 0.02 . 1 . . . . 37 LEU HA . 16652 1 430 . 1 1 37 37 LEU HB2 H 1 1.99 0.02 . 1 . . . . 37 LEU HB2 . 16652 1 431 . 1 1 37 37 LEU HB3 H 1 1.27 0.02 . 1 . . . . 37 LEU HB3 . 16652 1 432 . 1 1 37 37 LEU HD11 H 1 0.73 0.02 . 1 . . . . 37 LEU HD1 . 16652 1 433 . 1 1 37 37 LEU HD12 H 1 0.73 0.02 . 1 . . . . 37 LEU HD1 . 16652 1 434 . 1 1 37 37 LEU HD13 H 1 0.73 0.02 . 1 . . . . 37 LEU HD1 . 16652 1 435 . 1 1 37 37 LEU HD21 H 1 0.75 0.02 . 1 . . . . 37 LEU HD2 . 16652 1 436 . 1 1 37 37 LEU HD22 H 1 0.75 0.02 . 1 . . . . 37 LEU HD2 . 16652 1 437 . 1 1 37 37 LEU HD23 H 1 0.75 0.02 . 1 . . . . 37 LEU HD2 . 16652 1 438 . 1 1 37 37 LEU HG H 1 1.63 0.02 . 1 . . . . 37 LEU HG . 16652 1 439 . 1 1 37 37 LEU C C 13 179.6 0.2 . 1 . . . . 37 LEU C . 16652 1 440 . 1 1 37 37 LEU CA C 13 57.9 0.2 . 1 . . . . 37 LEU CA . 16652 1 441 . 1 1 37 37 LEU CB C 13 42.6 0.2 . 1 . . . . 37 LEU CB . 16652 1 442 . 1 1 37 37 LEU CD1 C 13 25.8 0.2 . 1 . . . . 37 LEU CD1 . 16652 1 443 . 1 1 37 37 LEU CD2 C 13 23.7 0.2 . 1 . . . . 37 LEU CD2 . 16652 1 444 . 1 1 37 37 LEU CG C 13 27.2 0.2 . 1 . . . . 37 LEU CG . 16652 1 445 . 1 1 37 37 LEU N N 15 120.5 0.2 . 1 . . . . 37 LEU N . 16652 1 446 . 1 1 38 38 GLU H H 1 7.75 0.02 . 1 . . . . 38 GLU H . 16652 1 447 . 1 1 38 38 GLU HA H 1 4.07 0.02 . 1 . . . . 38 GLU HA . 16652 1 448 . 1 1 38 38 GLU HB2 H 1 2.20 0.02 . 1 . . . . 38 GLU HB2 . 16652 1 449 . 1 1 38 38 GLU HB3 H 1 2.06 0.02 . 1 . . . . 38 GLU HB3 . 16652 1 450 . 1 1 38 38 GLU HG2 H 1 2.47 0.02 . 1 . . . . 38 GLU HG2 . 16652 1 451 . 1 1 38 38 GLU HG3 H 1 2.37 0.02 . 1 . . . . 38 GLU HG3 . 16652 1 452 . 1 1 38 38 GLU C C 13 177.3 0.2 . 1 . . . . 38 GLU C . 16652 1 453 . 1 1 38 38 GLU CA C 13 58.6 0.2 . 1 . . . . 38 GLU CA . 16652 1 454 . 1 1 38 38 GLU CB C 13 30.1 0.2 . 1 . . . . 38 GLU CB . 16652 1 455 . 1 1 38 38 GLU CG C 13 36.8 0.2 . 1 . . . . 38 GLU CG . 16652 1 456 . 1 1 38 38 GLU N N 15 116.8 0.2 . 1 . . . . 38 GLU N . 16652 1 457 . 1 1 39 39 LYS H H 1 7.20 0.02 . 1 . . . . 39 LYS H . 16652 1 458 . 1 1 39 39 LYS HA H 1 4.24 0.02 . 1 . . . . 39 LYS HA . 16652 1 459 . 1 1 39 39 LYS HB2 H 1 2.03 0.02 . 1 . . . . 39 LYS HB2 . 16652 1 460 . 1 1 39 39 LYS HB3 H 1 1.92 0.02 . 1 . . . . 39 LYS HB3 . 16652 1 461 . 1 1 39 39 LYS HD2 H 1 1.71 0.02 . 1 . . . . 39 LYS HD2 . 16652 1 462 . 1 1 39 39 LYS HD3 H 1 1.71 0.02 . 1 . . . . 39 LYS HD3 . 16652 1 463 . 1 1 39 39 LYS HE2 H 1 2.98 0.02 . 1 . . . . 39 LYS HE2 . 16652 1 464 . 1 1 39 39 LYS HE3 H 1 2.98 0.02 . 1 . . . . 39 LYS HE3 . 16652 1 465 . 1 1 39 39 LYS HG2 H 1 1.44 0.02 . 1 . . . . 39 LYS HG2 . 16652 1 466 . 1 1 39 39 LYS HG3 H 1 1.00 0.02 . 1 . . . . 39 LYS HG3 . 16652 1 467 . 1 1 39 39 LYS C C 13 176.4 0.2 . 1 . . . . 39 LYS C . 16652 1 468 . 1 1 39 39 LYS CA C 13 56.7 0.2 . 1 . . . . 39 LYS CA . 16652 1 469 . 1 1 39 39 LYS CB C 13 33.4 0.2 . 1 . . . . 39 LYS CB . 16652 1 470 . 1 1 39 39 LYS CD C 13 29.5 0.2 . 1 . . . . 39 LYS CD . 16652 1 471 . 1 1 39 39 LYS CE C 13 42.3 0.2 . 1 . . . . 39 LYS CE . 16652 1 472 . 1 1 39 39 LYS CG C 13 24.9 0.2 . 1 . . . . 39 LYS CG . 16652 1 473 . 1 1 39 39 LYS N N 15 115.1 0.2 . 1 . . . . 39 LYS N . 16652 1 474 . 1 1 40 40 ILE H H 1 7.35 0.02 . 1 . . . . 40 ILE H . 16652 1 475 . 1 1 40 40 ILE HA H 1 4.03 0.02 . 1 . . . . 40 ILE HA . 16652 1 476 . 1 1 40 40 ILE HB H 1 1.75 0.02 . 1 . . . . 40 ILE HB . 16652 1 477 . 1 1 40 40 ILE HD11 H 1 0.85 0.02 . 1 . . . . 40 ILE HD1 . 16652 1 478 . 1 1 40 40 ILE HD12 H 1 0.85 0.02 . 1 . . . . 40 ILE HD1 . 16652 1 479 . 1 1 40 40 ILE HD13 H 1 0.85 0.02 . 1 . . . . 40 ILE HD1 . 16652 1 480 . 1 1 40 40 ILE HG12 H 1 1.83 0.02 . 1 . . . . 40 ILE HG12 . 16652 1 481 . 1 1 40 40 ILE HG13 H 1 0.98 0.02 . 1 . . . . 40 ILE HG13 . 16652 1 482 . 1 1 40 40 ILE HG21 H 1 0.99 0.02 . 1 . . . . 40 ILE HG2 . 16652 1 483 . 1 1 40 40 ILE HG22 H 1 0.99 0.02 . 1 . . . . 40 ILE HG2 . 16652 1 484 . 1 1 40 40 ILE HG23 H 1 0.99 0.02 . 1 . . . . 40 ILE HG2 . 16652 1 485 . 1 1 40 40 ILE C C 13 175.9 0.2 . 1 . . . . 40 ILE C . 16652 1 486 . 1 1 40 40 ILE CA C 13 61.4 0.2 . 1 . . . . 40 ILE CA . 16652 1 487 . 1 1 40 40 ILE CB C 13 40.0 0.2 . 1 . . . . 40 ILE CB . 16652 1 488 . 1 1 40 40 ILE CD1 C 13 14.3 0.2 . 1 . . . . 40 ILE CD1 . 16652 1 489 . 1 1 40 40 ILE CG1 C 13 27.6 0.2 . 1 . . . . 40 ILE CG1 . 16652 1 490 . 1 1 40 40 ILE CG2 C 13 17.3 0.2 . 1 . . . . 40 ILE CG2 . 16652 1 491 . 1 1 40 40 ILE N N 15 122.3 0.2 . 1 . . . . 40 ILE N . 16652 1 492 . 1 1 41 41 SER H H 1 9.09 0.02 . 1 . . . . 41 SER H . 16652 1 493 . 1 1 41 41 SER HA H 1 4.34 0.02 . 1 . . . . 41 SER HA . 16652 1 494 . 1 1 41 41 SER HB2 H 1 3.95 0.02 . 1 . . . . 41 SER HB2 . 16652 1 495 . 1 1 41 41 SER HB3 H 1 3.95 0.02 . 1 . . . . 41 SER HB3 . 16652 1 496 . 1 1 41 41 SER C C 13 175.7 0.2 . 1 . . . . 41 SER C . 16652 1 497 . 1 1 41 41 SER CA C 13 59.2 0.2 . 1 . . . . 41 SER CA . 16652 1 498 . 1 1 41 41 SER CB C 13 63.4 0.2 . 1 . . . . 41 SER CB . 16652 1 499 . 1 1 41 41 SER N N 15 124.3 0.2 . 1 . . . . 41 SER N . 16652 1 500 . 1 1 42 42 PHE H H 1 8.90 0.02 . 1 . . . . 42 PHE H . 16652 1 501 . 1 1 42 42 PHE HA H 1 4.05 0.02 . 1 . . . . 42 PHE HA . 16652 1 502 . 1 1 42 42 PHE HB2 H 1 3.34 0.02 . 1 . . . . 42 PHE HB2 . 16652 1 503 . 1 1 42 42 PHE HB3 H 1 3.03 0.02 . 1 . . . . 42 PHE HB3 . 16652 1 504 . 1 1 42 42 PHE HD1 H 1 7.27 0.02 . 1 . . . . 42 PHE HD1 . 16652 1 505 . 1 1 42 42 PHE HD2 H 1 7.27 0.02 . 1 . . . . 42 PHE HD2 . 16652 1 506 . 1 1 42 42 PHE HE1 H 1 7.39 0.02 . 1 . . . . 42 PHE HE1 . 16652 1 507 . 1 1 42 42 PHE HE2 H 1 7.39 0.02 . 1 . . . . 42 PHE HE2 . 16652 1 508 . 1 1 42 42 PHE HZ H 1 7.32 0.02 . 1 . . . . 42 PHE HZ . 16652 1 509 . 1 1 42 42 PHE C C 13 177.2 0.2 . 1 . . . . 42 PHE C . 16652 1 510 . 1 1 42 42 PHE CA C 13 62.3 0.2 . 1 . . . . 42 PHE CA . 16652 1 511 . 1 1 42 42 PHE CB C 13 39.8 0.2 . 1 . . . . 42 PHE CB . 16652 1 512 . 1 1 42 42 PHE CD1 C 13 132.3 0.2 . 1 . . . . 42 PHE CD1 . 16652 1 513 . 1 1 42 42 PHE CD2 C 13 132.3 0.2 . 1 . . . . 42 PHE CD2 . 16652 1 514 . 1 1 42 42 PHE CE1 C 13 132.3 0.2 . 1 . . . . 42 PHE CE1 . 16652 1 515 . 1 1 42 42 PHE CE2 C 13 132.3 0.2 . 1 . . . . 42 PHE CE2 . 16652 1 516 . 1 1 42 42 PHE CZ C 13 130.0 0.2 . 1 . . . . 42 PHE CZ . 16652 1 517 . 1 1 42 42 PHE N N 15 127.0 0.2 . 1 . . . . 42 PHE N . 16652 1 518 . 1 1 43 43 SER H H 1 8.16 0.02 . 1 . . . . 43 SER H . 16652 1 519 . 1 1 43 43 SER HA H 1 4.01 0.02 . 1 . . . . 43 SER HA . 16652 1 520 . 1 1 43 43 SER HB2 H 1 3.93 0.02 . 1 . . . . 43 SER HB2 . 16652 1 521 . 1 1 43 43 SER HB3 H 1 3.93 0.02 . 1 . . . . 43 SER HB3 . 16652 1 522 . 1 1 43 43 SER C C 13 174.7 0.2 . 1 . . . . 43 SER C . 16652 1 523 . 1 1 43 43 SER CA C 13 60.4 0.2 . 1 . . . . 43 SER CA . 16652 1 524 . 1 1 43 43 SER CB C 13 63.3 0.2 . 1 . . . . 43 SER CB . 16652 1 525 . 1 1 43 43 SER N N 15 108.5 0.2 . 1 . . . . 43 SER N . 16652 1 526 . 1 1 44 44 ASP H H 1 7.94 0.02 . 1 . . . . 44 ASP H . 16652 1 527 . 1 1 44 44 ASP HA H 1 4.78 0.02 . 1 . . . . 44 ASP HA . 16652 1 528 . 1 1 44 44 ASP HB2 H 1 2.83 0.02 . 1 . . . . 44 ASP HB2 . 16652 1 529 . 1 1 44 44 ASP HB3 H 1 2.70 0.02 . 1 . . . . 44 ASP HB3 . 16652 1 530 . 1 1 44 44 ASP C C 13 176.5 0.2 . 1 . . . . 44 ASP C . 16652 1 531 . 1 1 44 44 ASP CA C 13 54.2 0.2 . 1 . . . . 44 ASP CA . 16652 1 532 . 1 1 44 44 ASP CB C 13 41.9 0.2 . 1 . . . . 44 ASP CB . 16652 1 533 . 1 1 44 44 ASP N N 15 120.0 0.2 . 1 . . . . 44 ASP N . 16652 1 534 . 1 1 45 45 LEU H H 1 7.37 0.02 . 1 . . . . 45 LEU H . 16652 1 535 . 1 1 45 45 LEU HA H 1 4.33 0.02 . 1 . . . . 45 LEU HA . 16652 1 536 . 1 1 45 45 LEU HB2 H 1 1.11 0.02 . 1 . . . . 45 LEU HB2 . 16652 1 537 . 1 1 45 45 LEU HB3 H 1 1.11 0.02 . 1 . . . . 45 LEU HB3 . 16652 1 538 . 1 1 45 45 LEU HD11 H 1 0.73 0.02 . 1 . . . . 45 LEU HD1 . 16652 1 539 . 1 1 45 45 LEU HD12 H 1 0.73 0.02 . 1 . . . . 45 LEU HD1 . 16652 1 540 . 1 1 45 45 LEU HD13 H 1 0.73 0.02 . 1 . . . . 45 LEU HD1 . 16652 1 541 . 1 1 45 45 LEU HD21 H 1 0.81 0.02 . 1 . . . . 45 LEU HD2 . 16652 1 542 . 1 1 45 45 LEU HD22 H 1 0.81 0.02 . 1 . . . . 45 LEU HD2 . 16652 1 543 . 1 1 45 45 LEU HD23 H 1 0.81 0.02 . 1 . . . . 45 LEU HD2 . 16652 1 544 . 1 1 45 45 LEU HG H 1 1.75 0.02 . 1 . . . . 45 LEU HG . 16652 1 545 . 1 1 45 45 LEU CA C 13 53.3 0.2 . 1 . . . . 45 LEU CA . 16652 1 546 . 1 1 45 45 LEU CB C 13 42.2 0.2 . 1 . . . . 45 LEU CB . 16652 1 547 . 1 1 45 45 LEU CD1 C 13 26.2 0.2 . 1 . . . . 45 LEU CD1 . 16652 1 548 . 1 1 45 45 LEU CD2 C 13 23.4 0.2 . 1 . . . . 45 LEU CD2 . 16652 1 549 . 1 1 45 45 LEU CG C 13 26.2 0.2 . 1 . . . . 45 LEU CG . 16652 1 550 . 1 1 45 45 LEU N N 15 122.5 0.2 . 1 . . . . 45 LEU N . 16652 1 551 . 1 1 46 46 PRO HA H 1 4.47 0.02 . 1 . . . . 46 PRO HA . 16652 1 552 . 1 1 46 46 PRO HB2 H 1 2.61 0.02 . 1 . . . . 46 PRO HB2 . 16652 1 553 . 1 1 46 46 PRO HB3 H 1 1.83 0.02 . 1 . . . . 46 PRO HB3 . 16652 1 554 . 1 1 46 46 PRO HD2 H 1 4.07 0.02 . 1 . . . . 46 PRO HD2 . 16652 1 555 . 1 1 46 46 PRO HD3 H 1 3.39 0.02 . 1 . . . . 46 PRO HD3 . 16652 1 556 . 1 1 46 46 PRO HG2 H 1 2.26 0.02 . 1 . . . . 46 PRO HG2 . 16652 1 557 . 1 1 46 46 PRO HG3 H 1 2.09 0.02 . 1 . . . . 46 PRO HG3 . 16652 1 558 . 1 1 46 46 PRO C C 13 178.0 0.2 . 1 . . . . 46 PRO C . 16652 1 559 . 1 1 46 46 PRO CA C 13 62.9 0.2 . 1 . . . . 46 PRO CA . 16652 1 560 . 1 1 46 46 PRO CB C 13 32.5 0.2 . 1 . . . . 46 PRO CB . 16652 1 561 . 1 1 46 46 PRO CD C 13 49.9 0.2 . 1 . . . . 46 PRO CD . 16652 1 562 . 1 1 46 46 PRO CG C 13 28.2 0.2 . 1 . . . . 46 PRO CG . 16652 1 563 . 1 1 47 47 LEU H H 1 8.70 0.02 . 1 . . . . 47 LEU H . 16652 1 564 . 1 1 47 47 LEU HA H 1 3.81 0.02 . 1 . . . . 47 LEU HA . 16652 1 565 . 1 1 47 47 LEU HB2 H 1 1.70 0.02 . 1 . . . . 47 LEU HB2 . 16652 1 566 . 1 1 47 47 LEU HB3 H 1 1.59 0.02 . 1 . . . . 47 LEU HB3 . 16652 1 567 . 1 1 47 47 LEU HD11 H 1 0.94 0.02 . 1 . . . . 47 LEU HD1 . 16652 1 568 . 1 1 47 47 LEU HD12 H 1 0.94 0.02 . 1 . . . . 47 LEU HD1 . 16652 1 569 . 1 1 47 47 LEU HD13 H 1 0.94 0.02 . 1 . . . . 47 LEU HD1 . 16652 1 570 . 1 1 47 47 LEU HD21 H 1 0.74 0.02 . 1 . . . . 47 LEU HD2 . 16652 1 571 . 1 1 47 47 LEU HD22 H 1 0.74 0.02 . 1 . . . . 47 LEU HD2 . 16652 1 572 . 1 1 47 47 LEU HD23 H 1 0.74 0.02 . 1 . . . . 47 LEU HD2 . 16652 1 573 . 1 1 47 47 LEU HG H 1 1.65 0.02 . 1 . . . . 47 LEU HG . 16652 1 574 . 1 1 47 47 LEU C C 13 179.2 0.2 . 1 . . . . 47 LEU C . 16652 1 575 . 1 1 47 47 LEU CA C 13 58.9 0.2 . 1 . . . . 47 LEU CA . 16652 1 576 . 1 1 47 47 LEU CB C 13 42.0 0.2 . 1 . . . . 47 LEU CB . 16652 1 577 . 1 1 47 47 LEU CD1 C 13 24.2 0.2 . 1 . . . . 47 LEU CD1 . 16652 1 578 . 1 1 47 47 LEU CD2 C 13 25.8 0.2 . 1 . . . . 47 LEU CD2 . 16652 1 579 . 1 1 47 47 LEU CG C 13 27.2 0.2 . 1 . . . . 47 LEU CG . 16652 1 580 . 1 1 47 47 LEU N N 15 126.5 0.2 . 1 . . . . 47 LEU N . 16652 1 581 . 1 1 48 48 GLU H H 1 9.14 0.02 . 1 . . . . 48 GLU H . 16652 1 582 . 1 1 48 48 GLU HA H 1 3.91 0.02 . 1 . . . . 48 GLU HA . 16652 1 583 . 1 1 48 48 GLU HB2 H 1 1.98 0.02 . 1 . . . . 48 GLU HB2 . 16652 1 584 . 1 1 48 48 GLU HB3 H 1 1.95 0.02 . 1 . . . . 48 GLU HB3 . 16652 1 585 . 1 1 48 48 GLU HG2 H 1 2.47 0.02 . 1 . . . . 48 GLU HG2 . 16652 1 586 . 1 1 48 48 GLU HG3 H 1 2.37 0.02 . 1 . . . . 48 GLU HG3 . 16652 1 587 . 1 1 48 48 GLU C C 13 178.4 0.2 . 1 . . . . 48 GLU C . 16652 1 588 . 1 1 48 48 GLU CA C 13 59.4 0.2 . 1 . . . . 48 GLU CA . 16652 1 589 . 1 1 48 48 GLU CB C 13 29.3 0.2 . 1 . . . . 48 GLU CB . 16652 1 590 . 1 1 48 48 GLU CG C 13 36.8 0.2 . 1 . . . . 48 GLU CG . 16652 1 591 . 1 1 48 48 GLU N N 15 114.4 0.2 . 1 . . . . 48 GLU N . 16652 1 592 . 1 1 49 49 LEU H H 1 7.40 0.02 . 1 . . . . 49 LEU H . 16652 1 593 . 1 1 49 49 LEU HA H 1 4.21 0.02 . 1 . . . . 49 LEU HA . 16652 1 594 . 1 1 49 49 LEU HB2 H 1 1.84 0.02 . 1 . . . . 49 LEU HB2 . 16652 1 595 . 1 1 49 49 LEU HB3 H 1 1.45 0.02 . 1 . . . . 49 LEU HB3 . 16652 1 596 . 1 1 49 49 LEU HD11 H 1 1.00 0.02 . 1 . . . . 49 LEU HD1 . 16652 1 597 . 1 1 49 49 LEU HD12 H 1 1.00 0.02 . 1 . . . . 49 LEU HD1 . 16652 1 598 . 1 1 49 49 LEU HD13 H 1 1.00 0.02 . 1 . . . . 49 LEU HD1 . 16652 1 599 . 1 1 49 49 LEU HD21 H 1 0.94 0.02 . 1 . . . . 49 LEU HD2 . 16652 1 600 . 1 1 49 49 LEU HD22 H 1 0.94 0.02 . 1 . . . . 49 LEU HD2 . 16652 1 601 . 1 1 49 49 LEU HD23 H 1 0.94 0.02 . 1 . . . . 49 LEU HD2 . 16652 1 602 . 1 1 49 49 LEU HG H 1 1.76 0.02 . 1 . . . . 49 LEU HG . 16652 1 603 . 1 1 49 49 LEU C C 13 179.0 0.2 . 1 . . . . 49 LEU C . 16652 1 604 . 1 1 49 49 LEU CA C 13 56.6 0.2 . 1 . . . . 49 LEU CA . 16652 1 605 . 1 1 49 49 LEU CB C 13 42.1 0.2 . 1 . . . . 49 LEU CB . 16652 1 606 . 1 1 49 49 LEU CD1 C 13 25.5 0.2 . 1 . . . . 49 LEU CD1 . 16652 1 607 . 1 1 49 49 LEU CD2 C 13 24.7 0.2 . 1 . . . . 49 LEU CD2 . 16652 1 608 . 1 1 49 49 LEU CG C 13 29.0 0.2 . 1 . . . . 49 LEU CG . 16652 1 609 . 1 1 49 49 LEU N N 15 114.6 0.2 . 1 . . . . 49 LEU N . 16652 1 610 . 1 1 50 50 GLN H H 1 7.65 0.02 . 1 . . . . 50 GLN H . 16652 1 611 . 1 1 50 50 GLN HA H 1 3.71 0.02 . 1 . . . . 50 GLN HA . 16652 1 612 . 1 1 50 50 GLN HB2 H 1 2.06 0.02 . 1 . . . . 50 GLN HB2 . 16652 1 613 . 1 1 50 50 GLN HB3 H 1 2.03 0.02 . 1 . . . . 50 GLN HB3 . 16652 1 614 . 1 1 50 50 GLN HE21 H 1 7.23 0.02 . 1 . . . . 50 GLN HE21 . 16652 1 615 . 1 1 50 50 GLN HE22 H 1 6.44 0.02 . 1 . . . . 50 GLN HE22 . 16652 1 616 . 1 1 50 50 GLN HG2 H 1 1.30 0.02 . 1 . . . . 50 GLN HG2 . 16652 1 617 . 1 1 50 50 GLN HG3 H 1 2.07 0.02 . 1 . . . . 50 GLN HG3 . 16652 1 618 . 1 1 50 50 GLN C C 13 177.1 0.2 . 1 . . . . 50 GLN C . 16652 1 619 . 1 1 50 50 GLN CA C 13 58.5 0.2 . 1 . . . . 50 GLN CA . 16652 1 620 . 1 1 50 50 GLN CB C 13 28.5 0.2 . 1 . . . . 50 GLN CB . 16652 1 621 . 1 1 50 50 GLN CD C 13 178.8 0.2 . 1 . . . . 50 GLN CD . 16652 1 622 . 1 1 50 50 GLN CG C 13 34.2 0.2 . 1 . . . . 50 GLN CG . 16652 1 623 . 1 1 50 50 GLN N N 15 118.7 0.2 . 1 . . . . 50 GLN N . 16652 1 624 . 1 1 50 50 GLN NE2 N 15 111.9 0.2 . 1 . . . . 50 GLN NE2 . 16652 1 625 . 1 1 51 51 LYS H H 1 6.97 0.02 . 1 . . . . 51 LYS H . 16652 1 626 . 1 1 51 51 LYS HA H 1 4.24 0.02 . 1 . . . . 51 LYS HA . 16652 1 627 . 1 1 51 51 LYS HB2 H 1 1.99 0.02 . 1 . . . . 51 LYS HB2 . 16652 1 628 . 1 1 51 51 LYS HB3 H 1 1.68 0.02 . 1 . . . . 51 LYS HB3 . 16652 1 629 . 1 1 51 51 LYS HD2 H 1 1.67 0.02 . 1 . . . . 51 LYS HD2 . 16652 1 630 . 1 1 51 51 LYS HD3 H 1 1.49 0.02 . 1 . . . . 51 LYS HD3 . 16652 1 631 . 1 1 51 51 LYS HE2 H 1 2.97 0.02 . 1 . . . . 51 LYS HE2 . 16652 1 632 . 1 1 51 51 LYS HE3 H 1 2.97 0.02 . 1 . . . . 51 LYS HE3 . 16652 1 633 . 1 1 51 51 LYS HG2 H 1 1.51 0.02 . 1 . . . . 51 LYS HG2 . 16652 1 634 . 1 1 51 51 LYS HG3 H 1 1.46 0.02 . 1 . . . . 51 LYS HG3 . 16652 1 635 . 1 1 51 51 LYS C C 13 176.0 0.2 . 1 . . . . 51 LYS C . 16652 1 636 . 1 1 51 51 LYS CA C 13 56.6 0.2 . 1 . . . . 51 LYS CA . 16652 1 637 . 1 1 51 51 LYS CB C 13 32.9 0.2 . 1 . . . . 51 LYS CB . 16652 1 638 . 1 1 51 51 LYS CD C 13 29.1 0.2 . 1 . . . . 51 LYS CD . 16652 1 639 . 1 1 51 51 LYS CE C 13 42.3 0.2 . 1 . . . . 51 LYS CE . 16652 1 640 . 1 1 51 51 LYS CG C 13 25.1 0.2 . 1 . . . . 51 LYS CG . 16652 1 641 . 1 1 51 51 LYS N N 15 113.7 0.2 . 1 . . . . 51 LYS N . 16652 1 642 . 1 1 52 52 LEU H H 1 7.28 0.02 . 1 . . . . 52 LEU H . 16652 1 643 . 1 1 52 52 LEU HA H 1 4.60 0.02 . 1 . . . . 52 LEU HA . 16652 1 644 . 1 1 52 52 LEU HB2 H 1 1.95 0.02 . 2 . . . . 52 LEU HB2 . 16652 1 645 . 1 1 52 52 LEU HB3 H 1 1.36 0.02 . 2 . . . . 52 LEU HB3 . 16652 1 646 . 1 1 52 52 LEU HD11 H 1 0.68 0.02 . 1 . . . . 52 LEU HD1 . 16652 1 647 . 1 1 52 52 LEU HD12 H 1 0.68 0.02 . 1 . . . . 52 LEU HD1 . 16652 1 648 . 1 1 52 52 LEU HD13 H 1 0.68 0.02 . 1 . . . . 52 LEU HD1 . 16652 1 649 . 1 1 52 52 LEU HD21 H 1 0.79 0.02 . 2 . . . . 52 LEU HD2 . 16652 1 650 . 1 1 52 52 LEU HD22 H 1 0.79 0.02 . 2 . . . . 52 LEU HD2 . 16652 1 651 . 1 1 52 52 LEU HD23 H 1 0.79 0.02 . 2 . . . . 52 LEU HD2 . 16652 1 652 . 1 1 52 52 LEU HG H 1 1.69 0.02 . 1 . . . . 52 LEU HG . 16652 1 653 . 1 1 52 52 LEU C C 13 177.1 0.2 . 1 . . . . 52 LEU C . 16652 1 654 . 1 1 52 52 LEU CA C 13 54.2 0.2 . 1 . . . . 52 LEU CA . 16652 1 655 . 1 1 52 52 LEU CB C 13 43.5 0.2 . 1 . . . . 52 LEU CB . 16652 1 656 . 1 1 52 52 LEU CD1 C 13 26.6 0.2 . 1 . . . . 52 LEU CD1 . 16652 1 657 . 1 1 52 52 LEU CD2 C 13 22.8 0.2 . 2 . . . . 52 LEU CD2 . 16652 1 658 . 1 1 52 52 LEU CG C 13 26.7 0.2 . 1 . . . . 52 LEU CG . 16652 1 659 . 1 1 52 52 LEU N N 15 120.2 0.2 . 1 . . . . 52 LEU N . 16652 1 660 . 1 1 53 53 ASP H H 1 8.19 0.02 . 1 . . . . 53 ASP H . 16652 1 661 . 1 1 53 53 ASP HA H 1 4.53 0.02 . 1 . . . . 53 ASP HA . 16652 1 662 . 1 1 53 53 ASP HB2 H 1 2.81 0.02 . 1 . . . . 53 ASP HB2 . 16652 1 663 . 1 1 53 53 ASP HB3 H 1 2.70 0.02 . 1 . . . . 53 ASP HB3 . 16652 1 664 . 1 1 53 53 ASP C C 13 175.8 0.2 . 1 . . . . 53 ASP C . 16652 1 665 . 1 1 53 53 ASP CA C 13 55.4 0.2 . 1 . . . . 53 ASP CA . 16652 1 666 . 1 1 53 53 ASP CB C 13 41.5 0.2 . 1 . . . . 53 ASP CB . 16652 1 667 . 1 1 53 53 ASP N N 15 117.6 0.2 . 1 . . . . 53 ASP N . 16652 1 668 . 1 1 54 54 SER H H 1 7.38 0.02 . 1 . . . . 54 SER H . 16652 1 669 . 1 1 54 54 SER HA H 1 4.78 0.02 . 1 . . . . 54 SER HA . 16652 1 670 . 1 1 54 54 SER HB2 H 1 4.04 0.02 . 1 . . . . 54 SER HB2 . 16652 1 671 . 1 1 54 54 SER HB3 H 1 3.92 0.02 . 1 . . . . 54 SER HB3 . 16652 1 672 . 1 1 54 54 SER C C 13 173.5 0.2 . 1 . . . . 54 SER C . 16652 1 673 . 1 1 54 54 SER CA C 13 56.9 0.2 . 1 . . . . 54 SER CA . 16652 1 674 . 1 1 54 54 SER CB C 13 65.9 0.2 . 1 . . . . 54 SER CB . 16652 1 675 . 1 1 54 54 SER N N 15 111.7 0.2 . 1 . . . . 54 SER N . 16652 1 676 . 1 1 55 55 LEU H H 1 9.03 0.02 . 1 . . . . 55 LEU H . 16652 1 677 . 1 1 55 55 LEU HA H 1 4.58 0.02 . 1 . . . . 55 LEU HA . 16652 1 678 . 1 1 55 55 LEU HB2 H 1 1.94 0.02 . 1 . . . . 55 LEU HB2 . 16652 1 679 . 1 1 55 55 LEU HB3 H 1 1.53 0.02 . 1 . . . . 55 LEU HB3 . 16652 1 680 . 1 1 55 55 LEU HD11 H 1 1.00 0.02 . 1 . . . . 55 LEU HD1 . 16652 1 681 . 1 1 55 55 LEU HD12 H 1 1.00 0.02 . 1 . . . . 55 LEU HD1 . 16652 1 682 . 1 1 55 55 LEU HD13 H 1 1.00 0.02 . 1 . . . . 55 LEU HD1 . 16652 1 683 . 1 1 55 55 LEU HD21 H 1 1.05 0.02 . 1 . . . . 55 LEU HD2 . 16652 1 684 . 1 1 55 55 LEU HD22 H 1 1.05 0.02 . 1 . . . . 55 LEU HD2 . 16652 1 685 . 1 1 55 55 LEU HD23 H 1 1.05 0.02 . 1 . . . . 55 LEU HD2 . 16652 1 686 . 1 1 55 55 LEU HG H 1 1.71 0.02 . 1 . . . . 55 LEU HG . 16652 1 687 . 1 1 55 55 LEU CA C 13 58.9 0.2 . 1 . . . . 55 LEU CA . 16652 1 688 . 1 1 55 55 LEU CB C 13 40.2 0.2 . 1 . . . . 55 LEU CB . 16652 1 689 . 1 1 55 55 LEU CD1 C 13 25.2 0.2 . 1 . . . . 55 LEU CD1 . 16652 1 690 . 1 1 55 55 LEU CD2 C 13 25.7 0.2 . 1 . . . . 55 LEU CD2 . 16652 1 691 . 1 1 55 55 LEU CG C 13 28.0 0.2 . 1 . . . . 55 LEU CG . 16652 1 692 . 1 1 55 55 LEU N N 15 124.6 0.2 . 1 . . . . 55 LEU N . 16652 1 693 . 1 1 56 56 PRO HA H 1 4.05 0.02 . 1 . . . . 56 PRO HA . 16652 1 694 . 1 1 56 56 PRO HB2 H 1 2.36 0.02 . 1 . . . . 56 PRO HB2 . 16652 1 695 . 1 1 56 56 PRO HB3 H 1 1.88 0.02 . 1 . . . . 56 PRO HB3 . 16652 1 696 . 1 1 56 56 PRO HD2 H 1 3.91 0.02 . 1 . . . . 56 PRO HD2 . 16652 1 697 . 1 1 56 56 PRO HD3 H 1 3.82 0.02 . 1 . . . . 56 PRO HD3 . 16652 1 698 . 1 1 56 56 PRO HG2 H 1 2.22 0.02 . 1 . . . . 56 PRO HG2 . 16652 1 699 . 1 1 56 56 PRO HG3 H 1 1.84 0.02 . 1 . . . . 56 PRO HG3 . 16652 1 700 . 1 1 56 56 PRO C C 13 179.1 0.2 . 1 . . . . 56 PRO C . 16652 1 701 . 1 1 56 56 PRO CA C 13 66.5 0.2 . 1 . . . . 56 PRO CA . 16652 1 702 . 1 1 56 56 PRO CB C 13 31.1 0.2 . 1 . . . . 56 PRO CB . 16652 1 703 . 1 1 56 56 PRO CD C 13 50.1 0.2 . 1 . . . . 56 PRO CD . 16652 1 704 . 1 1 56 56 PRO CG C 13 28.8 0.2 . 1 . . . . 56 PRO CG . 16652 1 705 . 1 1 57 57 ALA H H 1 7.34 0.02 . 1 . . . . 57 ALA H . 16652 1 706 . 1 1 57 57 ALA HA H 1 4.22 0.02 . 1 . . . . 57 ALA HA . 16652 1 707 . 1 1 57 57 ALA HB1 H 1 1.56 0.02 . 1 . . . . 57 ALA HB . 16652 1 708 . 1 1 57 57 ALA HB2 H 1 1.56 0.02 . 1 . . . . 57 ALA HB . 16652 1 709 . 1 1 57 57 ALA HB3 H 1 1.56 0.02 . 1 . . . . 57 ALA HB . 16652 1 710 . 1 1 57 57 ALA C C 13 181.2 0.2 . 1 . . . . 57 ALA C . 16652 1 711 . 1 1 57 57 ALA CA C 13 55.0 0.2 . 1 . . . . 57 ALA CA . 16652 1 712 . 1 1 57 57 ALA CB C 13 18.9 0.2 . 1 . . . . 57 ALA CB . 16652 1 713 . 1 1 57 57 ALA N N 15 118.8 0.2 . 1 . . . . 57 ALA N . 16652 1 714 . 1 1 58 58 GLN H H 1 8.22 0.02 . 1 . . . . 58 GLN H . 16652 1 715 . 1 1 58 58 GLN HA H 1 3.91 0.02 . 1 . . . . 58 GLN HA . 16652 1 716 . 1 1 58 58 GLN HB2 H 1 2.78 0.02 . 1 . . . . 58 GLN HB2 . 16652 1 717 . 1 1 58 58 GLN HB3 H 1 1.77 0.02 . 1 . . . . 58 GLN HB3 . 16652 1 718 . 1 1 58 58 GLN HE21 H 1 6.88 0.02 . 1 . . . . 58 GLN HE21 . 16652 1 719 . 1 1 58 58 GLN HE22 H 1 5.72 0.02 . 1 . . . . 58 GLN HE22 . 16652 1 720 . 1 1 58 58 GLN HG2 H 1 2.77 0.02 . 1 . . . . 58 GLN HG2 . 16652 1 721 . 1 1 58 58 GLN HG3 H 1 2.40 0.02 . 1 . . . . 58 GLN HG3 . 16652 1 722 . 1 1 58 58 GLN C C 13 177.4 0.2 . 1 . . . . 58 GLN C . 16652 1 723 . 1 1 58 58 GLN CA C 13 59.3 0.2 . 1 . . . . 58 GLN CA . 16652 1 724 . 1 1 58 58 GLN CB C 13 29.0 0.2 . 1 . . . . 58 GLN CB . 16652 1 725 . 1 1 58 58 GLN CG C 13 34.4 0.2 . 1 . . . . 58 GLN CG . 16652 1 726 . 1 1 58 58 GLN N N 15 119.7 0.2 . 1 . . . . 58 GLN N . 16652 1 727 . 1 1 58 58 GLN NE2 N 15 104.4 0.2 . 1 . . . . 58 GLN NE2 . 16652 1 728 . 1 1 59 59 ALA H H 1 8.33 0.02 . 1 . . . . 59 ALA H . 16652 1 729 . 1 1 59 59 ALA HA H 1 3.73 0.02 . 1 . . . . 59 ALA HA . 16652 1 730 . 1 1 59 59 ALA HB1 H 1 1.27 0.02 . 1 . . . . 59 ALA HB . 16652 1 731 . 1 1 59 59 ALA HB2 H 1 1.27 0.02 . 1 . . . . 59 ALA HB . 16652 1 732 . 1 1 59 59 ALA HB3 H 1 1.27 0.02 . 1 . . . . 59 ALA HB . 16652 1 733 . 1 1 59 59 ALA C C 13 178.0 0.2 . 1 . . . . 59 ALA C . 16652 1 734 . 1 1 59 59 ALA CA C 13 55.5 0.2 . 1 . . . . 59 ALA CA . 16652 1 735 . 1 1 59 59 ALA CB C 13 19.2 0.2 . 1 . . . . 59 ALA CB . 16652 1 736 . 1 1 59 59 ALA N N 15 120.4 0.2 . 1 . . . . 59 ALA N . 16652 1 737 . 1 1 60 60 GLN H H 1 8.00 0.02 . 1 . . . . 60 GLN H . 16652 1 738 . 1 1 60 60 GLN HA H 1 3.69 0.02 . 1 . . . . 60 GLN HA . 16652 1 739 . 1 1 60 60 GLN HB2 H 1 2.17 0.02 . 1 . . . . 60 GLN HB2 . 16652 1 740 . 1 1 60 60 GLN HB3 H 1 2.03 0.02 . 1 . . . . 60 GLN HB3 . 16652 1 741 . 1 1 60 60 GLN HE21 H 1 7.87 0.02 . 1 . . . . 60 GLN HE21 . 16652 1 742 . 1 1 60 60 GLN HE22 H 1 6.50 0.02 . 1 . . . . 60 GLN HE22 . 16652 1 743 . 1 1 60 60 GLN HG2 H 1 2.38 0.02 . 1 . . . . 60 GLN HG2 . 16652 1 744 . 1 1 60 60 GLN HG3 H 1 2.38 0.02 . 1 . . . . 60 GLN HG3 . 16652 1 745 . 1 1 60 60 GLN C C 13 177.2 0.2 . 1 . . . . 60 GLN C . 16652 1 746 . 1 1 60 60 GLN CA C 13 58.0 0.2 . 1 . . . . 60 GLN CA . 16652 1 747 . 1 1 60 60 GLN CB C 13 28.7 0.2 . 1 . . . . 60 GLN CB . 16652 1 748 . 1 1 60 60 GLN CD C 13 179.5 0.2 . 1 . . . . 60 GLN CD . 16652 1 749 . 1 1 60 60 GLN CG C 13 33.5 0.2 . 1 . . . . 60 GLN CG . 16652 1 750 . 1 1 60 60 GLN N N 15 116.1 0.2 . 1 . . . . 60 GLN N . 16652 1 751 . 1 1 60 60 GLN NE2 N 15 115.2 0.2 . 1 . . . . 60 GLN NE2 . 16652 1 752 . 1 1 61 61 HIS H H 1 8.11 0.02 . 1 . . . . 61 HIS H . 16652 1 753 . 1 1 61 61 HIS HA H 1 4.30 0.02 . 1 . . . . 61 HIS HA . 16652 1 754 . 1 1 61 61 HIS HB2 H 1 3.14 0.02 . 1 . . . . 61 HIS HB2 . 16652 1 755 . 1 1 61 61 HIS HB3 H 1 3.14 0.02 . 1 . . . . 61 HIS HB3 . 16652 1 756 . 1 1 61 61 HIS HD2 H 1 6.65 0.02 . 1 . . . . 61 HIS HD2 . 16652 1 757 . 1 1 61 61 HIS C C 13 179.3 0.2 . 1 . . . . 61 HIS C . 16652 1 758 . 1 1 61 61 HIS CA C 13 60.2 0.2 . 1 . . . . 61 HIS CA . 16652 1 759 . 1 1 61 61 HIS CB C 13 30.5 0.2 . 1 . . . . 61 HIS CB . 16652 1 760 . 1 1 61 61 HIS CD2 C 13 118.3 0.2 . 1 . . . . 61 HIS CD2 . 16652 1 761 . 1 1 61 61 HIS N N 15 117.8 0.2 . 1 . . . . 61 HIS N . 16652 1 762 . 1 1 62 62 LEU H H 1 7.99 0.02 . 1 . . . . 62 LEU H . 16652 1 763 . 1 1 62 62 LEU HA H 1 4.08 0.02 . 1 . . . . 62 LEU HA . 16652 1 764 . 1 1 62 62 LEU HB2 H 1 2.12 0.02 . 1 . . . . 62 LEU HB2 . 16652 1 765 . 1 1 62 62 LEU HB3 H 1 1.66 0.02 . 1 . . . . 62 LEU HB3 . 16652 1 766 . 1 1 62 62 LEU HD11 H 1 1.03 0.02 . 1 . . . . 62 LEU HD1 . 16652 1 767 . 1 1 62 62 LEU HD12 H 1 1.03 0.02 . 1 . . . . 62 LEU HD1 . 16652 1 768 . 1 1 62 62 LEU HD13 H 1 1.03 0.02 . 1 . . . . 62 LEU HD1 . 16652 1 769 . 1 1 62 62 LEU HD21 H 1 1.17 0.02 . 1 . . . . 62 LEU HD2 . 16652 1 770 . 1 1 62 62 LEU HD22 H 1 1.17 0.02 . 1 . . . . 62 LEU HD2 . 16652 1 771 . 1 1 62 62 LEU HD23 H 1 1.17 0.02 . 1 . . . . 62 LEU HD2 . 16652 1 772 . 1 1 62 62 LEU HG H 1 1.05 0.02 . 1 . . . . 62 LEU HG . 16652 1 773 . 1 1 62 62 LEU C C 13 178.5 0.2 . 1 . . . . 62 LEU C . 16652 1 774 . 1 1 62 62 LEU CA C 13 58.6 0.2 . 1 . . . . 62 LEU CA . 16652 1 775 . 1 1 62 62 LEU CB C 13 41.7 0.2 . 1 . . . . 62 LEU CB . 16652 1 776 . 1 1 62 62 LEU CD1 C 13 27.7 0.2 . 1 . . . . 62 LEU CD1 . 16652 1 777 . 1 1 62 62 LEU CD2 C 13 24.3 0.2 . 1 . . . . 62 LEU CD2 . 16652 1 778 . 1 1 62 62 LEU CG C 13 24.7 0.2 . 1 . . . . 62 LEU CG . 16652 1 779 . 1 1 62 62 LEU N N 15 120.4 0.2 . 1 . . . . 62 LEU N . 16652 1 780 . 1 1 63 63 ILE H H 1 7.52 0.02 . 1 . . . . 63 ILE H . 16652 1 781 . 1 1 63 63 ILE HA H 1 3.77 0.02 . 1 . . . . 63 ILE HA . 16652 1 782 . 1 1 63 63 ILE HB H 1 1.70 0.02 . 1 . . . . 63 ILE HB . 16652 1 783 . 1 1 63 63 ILE HD11 H 1 0.37 0.02 . 1 . . . . 63 ILE HD1 . 16652 1 784 . 1 1 63 63 ILE HD12 H 1 0.37 0.02 . 1 . . . . 63 ILE HD1 . 16652 1 785 . 1 1 63 63 ILE HD13 H 1 0.37 0.02 . 1 . . . . 63 ILE HD1 . 16652 1 786 . 1 1 63 63 ILE HG12 H 1 1.25 0.02 . 1 . . . . 63 ILE HG12 . 16652 1 787 . 1 1 63 63 ILE HG13 H 1 0.38 0.02 . 1 . . . . 63 ILE HG13 . 16652 1 788 . 1 1 63 63 ILE HG21 H 1 0.73 0.02 . 1 . . . . 63 ILE HG2 . 16652 1 789 . 1 1 63 63 ILE HG22 H 1 0.73 0.02 . 1 . . . . 63 ILE HG2 . 16652 1 790 . 1 1 63 63 ILE HG23 H 1 0.73 0.02 . 1 . . . . 63 ILE HG2 . 16652 1 791 . 1 1 63 63 ILE C C 13 178.2 0.2 . 1 . . . . 63 ILE C . 16652 1 792 . 1 1 63 63 ILE CA C 13 65.7 0.2 . 1 . . . . 63 ILE CA . 16652 1 793 . 1 1 63 63 ILE CB C 13 37.7 0.2 . 1 . . . . 63 ILE CB . 16652 1 794 . 1 1 63 63 ILE CD1 C 13 13.9 0.2 . 1 . . . . 63 ILE CD1 . 16652 1 795 . 1 1 63 63 ILE CG1 C 13 28.7 0.2 . 1 . . . . 63 ILE CG1 . 16652 1 796 . 1 1 63 63 ILE CG2 C 13 17.2 0.2 . 1 . . . . 63 ILE CG2 . 16652 1 797 . 1 1 63 63 ILE N N 15 118.0 0.2 . 1 . . . . 63 ILE N . 16652 1 798 . 1 1 64 64 ASP H H 1 8.17 0.02 . 1 . . . . 64 ASP H . 16652 1 799 . 1 1 64 64 ASP HA H 1 4.61 0.02 . 1 . . . . 64 ASP HA . 16652 1 800 . 1 1 64 64 ASP HB2 H 1 2.75 0.02 . 1 . . . . 64 ASP HB2 . 16652 1 801 . 1 1 64 64 ASP HB3 H 1 2.69 0.02 . 1 . . . . 64 ASP HB3 . 16652 1 802 . 1 1 64 64 ASP C C 13 178.7 0.2 . 1 . . . . 64 ASP C . 16652 1 803 . 1 1 64 64 ASP CA C 13 57.0 0.2 . 1 . . . . 64 ASP CA . 16652 1 804 . 1 1 64 64 ASP CB C 13 41.8 0.2 . 1 . . . . 64 ASP CB . 16652 1 805 . 1 1 64 64 ASP N N 15 118.0 0.2 . 1 . . . . 64 ASP N . 16652 1 806 . 1 1 65 65 THR H H 1 7.69 0.02 . 1 . . . . 65 THR H . 16652 1 807 . 1 1 65 65 THR HA H 1 4.63 0.02 . 1 . . . . 65 THR HA . 16652 1 808 . 1 1 65 65 THR HB H 1 4.16 0.02 . 1 . . . . 65 THR HB . 16652 1 809 . 1 1 65 65 THR HG21 H 1 0.89 0.02 . 1 . . . . 65 THR HG2 . 16652 1 810 . 1 1 65 65 THR HG22 H 1 0.89 0.02 . 1 . . . . 65 THR HG2 . 16652 1 811 . 1 1 65 65 THR HG23 H 1 0.89 0.02 . 1 . . . . 65 THR HG2 . 16652 1 812 . 1 1 65 65 THR C C 13 174.9 0.2 . 1 . . . . 65 THR C . 16652 1 813 . 1 1 65 65 THR CA C 13 62.6 0.2 . 1 . . . . 65 THR CA . 16652 1 814 . 1 1 65 65 THR CB C 13 72.6 0.2 . 1 . . . . 65 THR CB . 16652 1 815 . 1 1 65 65 THR CG2 C 13 20.9 0.2 . 1 . . . . 65 THR CG2 . 16652 1 816 . 1 1 65 65 THR N N 15 105.3 0.2 . 1 . . . . 65 THR N . 16652 1 817 . 1 1 66 66 SER H H 1 8.47 0.02 . 1 . . . . 66 SER H . 16652 1 818 . 1 1 66 66 SER HA H 1 5.08 0.02 . 1 . . . . 66 SER HA . 16652 1 819 . 1 1 66 66 SER HB2 H 1 4.13 0.02 . 1 . . . . 66 SER HB2 . 16652 1 820 . 1 1 66 66 SER HB3 H 1 4.04 0.02 . 1 . . . . 66 SER HB3 . 16652 1 821 . 1 1 66 66 SER C C 13 172.2 0.2 . 1 . . . . 66 SER C . 16652 1 822 . 1 1 66 66 SER CA C 13 57.2 0.2 . 1 . . . . 66 SER CA . 16652 1 823 . 1 1 66 66 SER CB C 13 66.3 0.2 . 1 . . . . 66 SER CB . 16652 1 824 . 1 1 66 66 SER N N 15 117.9 0.2 . 1 . . . . 66 SER N . 16652 1 825 . 1 1 67 67 CYS H H 1 8.24 0.02 . 1 . . . . 67 CYS H . 16652 1 826 . 1 1 67 67 CYS HA H 1 3.37 0.02 . 1 . . . . 67 CYS HA . 16652 1 827 . 1 1 67 67 CYS HB2 H 1 2.79 0.02 . 1 . . . . 67 CYS HB2 . 16652 1 828 . 1 1 67 67 CYS HB3 H 1 2.58 0.02 . 1 . . . . 67 CYS HB3 . 16652 1 829 . 1 1 67 67 CYS C C 13 170.9 0.2 . 1 . . . . 67 CYS C . 16652 1 830 . 1 1 67 67 CYS CA C 13 55.8 0.2 . 1 . . . . 67 CYS CA . 16652 1 831 . 1 1 67 67 CYS CB C 13 30.5 0.2 . 1 . . . . 67 CYS CB . 16652 1 832 . 1 1 67 67 CYS N N 15 114.4 0.2 . 1 . . . . 67 CYS N . 16652 1 833 . 1 1 68 68 GLU H H 1 6.87 0.02 . 1 . . . . 68 GLU H . 16652 1 834 . 1 1 68 68 GLU HB2 H 1 1.80 0.02 . 1 . . . . 68 GLU HB2 . 16652 1 835 . 1 1 68 68 GLU HB3 H 1 1.80 0.02 . 1 . . . . 68 GLU HB3 . 16652 1 836 . 1 1 68 68 GLU C C 13 174.1 0.2 . 1 . . . . 68 GLU C . 16652 1 837 . 1 1 68 68 GLU CA C 13 54.8 0.2 . 1 . . . . 68 GLU CA . 16652 1 838 . 1 1 68 68 GLU CB C 13 33.5 0.2 . 1 . . . . 68 GLU CB . 16652 1 839 . 1 1 68 68 GLU N N 15 117.8 0.2 . 1 . . . . 68 GLU N . 16652 1 840 . 1 1 69 69 LEU H H 1 8.68 0.02 . 1 . . . . 69 LEU H . 16652 1 841 . 1 1 69 69 LEU HA H 1 4.66 0.02 . 1 . . . . 69 LEU HA . 16652 1 842 . 1 1 69 69 LEU HB2 H 1 1.91 0.02 . 1 . . . . 69 LEU HB2 . 16652 1 843 . 1 1 69 69 LEU HB3 H 1 1.60 0.02 . 1 . . . . 69 LEU HB3 . 16652 1 844 . 1 1 69 69 LEU HD11 H 1 0.96 0.02 . 1 . . . . 69 LEU HD1 . 16652 1 845 . 1 1 69 69 LEU HD12 H 1 0.96 0.02 . 1 . . . . 69 LEU HD1 . 16652 1 846 . 1 1 69 69 LEU HD13 H 1 0.96 0.02 . 1 . . . . 69 LEU HD1 . 16652 1 847 . 1 1 69 69 LEU HD21 H 1 0.65 0.02 . 1 . . . . 69 LEU HD2 . 16652 1 848 . 1 1 69 69 LEU HD22 H 1 0.65 0.02 . 1 . . . . 69 LEU HD2 . 16652 1 849 . 1 1 69 69 LEU HD23 H 1 0.65 0.02 . 1 . . . . 69 LEU HD2 . 16652 1 850 . 1 1 69 69 LEU HG H 1 1.38 0.02 . 1 . . . . 69 LEU HG . 16652 1 851 . 1 1 69 69 LEU C C 13 174.2 0.2 . 1 . . . . 69 LEU C . 16652 1 852 . 1 1 69 69 LEU CA C 13 54.1 0.2 . 1 . . . . 69 LEU CA . 16652 1 853 . 1 1 69 69 LEU CB C 13 46.7 0.2 . 1 . . . . 69 LEU CB . 16652 1 854 . 1 1 69 69 LEU CD1 C 13 22.1 0.2 . 1 . . . . 69 LEU CD1 . 16652 1 855 . 1 1 69 69 LEU CD2 C 13 26.4 0.2 . 1 . . . . 69 LEU CD2 . 16652 1 856 . 1 1 69 69 LEU CG C 13 27.1 0.2 . 1 . . . . 69 LEU CG . 16652 1 857 . 1 1 69 69 LEU N N 15 121.4 0.2 . 1 . . . . 69 LEU N . 16652 1 858 . 1 1 70 70 ASP H H 1 8.81 0.02 . 1 . . . . 70 ASP H . 16652 1 859 . 1 1 70 70 ASP HA H 1 4.49 0.02 . 1 . . . . 70 ASP HA . 16652 1 860 . 1 1 70 70 ASP HB2 H 1 2.99 0.02 . 1 . . . . 70 ASP HB2 . 16652 1 861 . 1 1 70 70 ASP HB3 H 1 2.60 0.02 . 1 . . . . 70 ASP HB3 . 16652 1 862 . 1 1 70 70 ASP C C 13 179.3 0.2 . 1 . . . . 70 ASP C . 16652 1 863 . 1 1 70 70 ASP CA C 13 53.9 0.2 . 1 . . . . 70 ASP CA . 16652 1 864 . 1 1 70 70 ASP CB C 13 40.5 0.2 . 1 . . . . 70 ASP CB . 16652 1 865 . 1 1 70 70 ASP N N 15 127.4 0.2 . 1 . . . . 70 ASP N . 16652 1 866 . 1 1 71 71 VAL H H 1 7.80 0.02 . 1 . . . . 71 VAL H . 16652 1 867 . 1 1 71 71 VAL HA H 1 4.28 0.02 . 1 . . . . 71 VAL HA . 16652 1 868 . 1 1 71 71 VAL HB H 1 2.35 0.02 . 1 . . . . 71 VAL HB . 16652 1 869 . 1 1 71 71 VAL HG11 H 1 0.88 0.02 . 1 . . . . 71 VAL HG1 . 16652 1 870 . 1 1 71 71 VAL HG12 H 1 0.88 0.02 . 1 . . . . 71 VAL HG1 . 16652 1 871 . 1 1 71 71 VAL HG13 H 1 0.88 0.02 . 1 . . . . 71 VAL HG1 . 16652 1 872 . 1 1 71 71 VAL HG21 H 1 0.72 0.02 . 1 . . . . 71 VAL HG2 . 16652 1 873 . 1 1 71 71 VAL HG22 H 1 0.72 0.02 . 1 . . . . 71 VAL HG2 . 16652 1 874 . 1 1 71 71 VAL HG23 H 1 0.72 0.02 . 1 . . . . 71 VAL HG2 . 16652 1 875 . 1 1 71 71 VAL C C 13 176.1 0.2 . 1 . . . . 71 VAL C . 16652 1 876 . 1 1 71 71 VAL CA C 13 61.3 0.2 . 1 . . . . 71 VAL CA . 16652 1 877 . 1 1 71 71 VAL CB C 13 31.0 0.2 . 1 . . . . 71 VAL CB . 16652 1 878 . 1 1 71 71 VAL CG1 C 13 22.4 0.2 . 1 . . . . 71 VAL CG1 . 16652 1 879 . 1 1 71 71 VAL CG2 C 13 19.8 0.2 . 1 . . . . 71 VAL CG2 . 16652 1 880 . 1 1 71 71 VAL N N 15 120.5 0.2 . 1 . . . . 71 VAL N . 16652 1 881 . 1 1 72 72 GLY H H 1 8.20 0.02 . 1 . . . . 72 GLY H . 16652 1 882 . 1 1 72 72 GLY HA2 H 1 4.32 0.02 . 1 . . . . 72 GLY HA2 . 16652 1 883 . 1 1 72 72 GLY HA3 H 1 3.71 0.02 . 1 . . . . 72 GLY HA3 . 16652 1 884 . 1 1 72 72 GLY C C 13 174.1 0.2 . 1 . . . . 72 GLY C . 16652 1 885 . 1 1 72 72 GLY CA C 13 44.7 0.2 . 1 . . . . 72 GLY CA . 16652 1 886 . 1 1 72 72 GLY N N 15 111.0 0.2 . 1 . . . . 72 GLY N . 16652 1 887 . 1 1 73 73 ALA H H 1 8.65 0.02 . 1 . . . . 73 ALA H . 16652 1 888 . 1 1 73 73 ALA HA H 1 4.06 0.02 . 1 . . . . 73 ALA HA . 16652 1 889 . 1 1 73 73 ALA HB1 H 1 1.39 0.02 . 1 . . . . 73 ALA HB . 16652 1 890 . 1 1 73 73 ALA HB2 H 1 1.39 0.02 . 1 . . . . 73 ALA HB . 16652 1 891 . 1 1 73 73 ALA HB3 H 1 1.39 0.02 . 1 . . . . 73 ALA HB . 16652 1 892 . 1 1 73 73 ALA C C 13 177.7 0.2 . 1 . . . . 73 ALA C . 16652 1 893 . 1 1 73 73 ALA CA C 13 52.9 0.2 . 1 . . . . 73 ALA CA . 16652 1 894 . 1 1 73 73 ALA CB C 13 17.5 0.2 . 1 . . . . 73 ALA CB . 16652 1 895 . 1 1 73 73 ALA N N 15 121.5 0.2 . 1 . . . . 73 ALA N . 16652 1 896 . 1 1 74 74 GLY H H 1 8.64 0.02 . 1 . . . . 74 GLY H . 16652 1 897 . 1 1 74 74 GLY HA2 H 1 4.10 0.02 . 1 . . . . 74 GLY HA2 . 16652 1 898 . 1 1 74 74 GLY HA3 H 1 3.62 0.02 . 1 . . . . 74 GLY HA3 . 16652 1 899 . 1 1 74 74 GLY C C 13 173.8 0.2 . 1 . . . . 74 GLY C . 16652 1 900 . 1 1 74 74 GLY CA C 13 45.7 0.2 . 1 . . . . 74 GLY CA . 16652 1 901 . 1 1 74 74 GLY N N 15 107.1 0.2 . 1 . . . . 74 GLY N . 16652 1 902 . 1 1 75 75 LYS H H 1 7.54 0.02 . 1 . . . . 75 LYS H . 16652 1 903 . 1 1 75 75 LYS HA H 1 4.61 0.02 . 1 . . . . 75 LYS HA . 16652 1 904 . 1 1 75 75 LYS HB2 H 1 1.74 0.02 . 2 . . . . 75 LYS HB2 . 16652 1 905 . 1 1 75 75 LYS HB3 H 1 1.67 0.02 . 2 . . . . 75 LYS HB3 . 16652 1 906 . 1 1 75 75 LYS HD2 H 1 1.67 0.02 . 2 . . . . 75 LYS HD2 . 16652 1 907 . 1 1 75 75 LYS HD3 H 1 1.67 0.02 . 2 . . . . 75 LYS HD3 . 16652 1 908 . 1 1 75 75 LYS HE2 H 1 2.97 0.02 . 2 . . . . 75 LYS HE2 . 16652 1 909 . 1 1 75 75 LYS HE3 H 1 2.97 0.02 . 2 . . . . 75 LYS HE3 . 16652 1 910 . 1 1 75 75 LYS HG2 H 1 1.41 0.02 . 2 . . . . 75 LYS HG2 . 16652 1 911 . 1 1 75 75 LYS HG3 H 1 1.23 0.02 . 2 . . . . 75 LYS HG3 . 16652 1 912 . 1 1 75 75 LYS C C 13 174.3 0.2 . 1 . . . . 75 LYS C . 16652 1 913 . 1 1 75 75 LYS CA C 13 55.5 0.2 . 1 . . . . 75 LYS CA . 16652 1 914 . 1 1 75 75 LYS CB C 13 34.2 0.2 . 1 . . . . 75 LYS CB . 16652 1 915 . 1 1 75 75 LYS CD C 13 29.1 0.2 . 1 . . . . 75 LYS CD . 16652 1 916 . 1 1 75 75 LYS CE C 13 42.1 0.2 . 1 . . . . 75 LYS CE . 16652 1 917 . 1 1 75 75 LYS CG C 13 25.2 0.2 . 1 . . . . 75 LYS CG . 16652 1 918 . 1 1 75 75 LYS N N 15 120.9 0.2 . 1 . . . . 75 LYS N . 16652 1 919 . 1 1 76 76 TYR H H 1 8.51 0.02 . 1 . . . . 76 TYR H . 16652 1 920 . 1 1 76 76 TYR HA H 1 5.15 0.02 . 1 . . . . 76 TYR HA . 16652 1 921 . 1 1 76 76 TYR HB2 H 1 2.70 0.02 . 2 . . . . 76 TYR HB2 . 16652 1 922 . 1 1 76 76 TYR HB3 H 1 2.82 0.02 . 2 . . . . 76 TYR HB3 . 16652 1 923 . 1 1 76 76 TYR HD1 H 1 6.83 0.02 . 1 . . . . 76 TYR HD1 . 16652 1 924 . 1 1 76 76 TYR HD2 H 1 6.83 0.02 . 1 . . . . 76 TYR HD2 . 16652 1 925 . 1 1 76 76 TYR HE1 H 1 6.60 0.02 . 1 . . . . 76 TYR HE1 . 16652 1 926 . 1 1 76 76 TYR HE2 H 1 6.60 0.02 . 1 . . . . 76 TYR HE2 . 16652 1 927 . 1 1 76 76 TYR C C 13 174.7 0.2 . 1 . . . . 76 TYR C . 16652 1 928 . 1 1 76 76 TYR CA C 13 57.1 0.2 . 1 . . . . 76 TYR CA . 16652 1 929 . 1 1 76 76 TYR CB C 13 42.5 0.2 . 1 . . . . 76 TYR CB . 16652 1 930 . 1 1 76 76 TYR CD1 C 13 133.3 0.2 . 1 . . . . 76 TYR CD1 . 16652 1 931 . 1 1 76 76 TYR CD2 C 13 133.3 0.2 . 1 . . . . 76 TYR CD2 . 16652 1 932 . 1 1 76 76 TYR CE1 C 13 117.6 0.2 . 1 . . . . 76 TYR CE1 . 16652 1 933 . 1 1 76 76 TYR CE2 C 13 117.6 0.2 . 1 . . . . 76 TYR CE2 . 16652 1 934 . 1 1 76 76 TYR N N 15 119.6 0.2 . 1 . . . . 76 TYR N . 16652 1 935 . 1 1 77 77 LEU H H 1 8.75 0.02 . 1 . . . . 77 LEU H . 16652 1 936 . 1 1 77 77 LEU HA H 1 5.36 0.02 . 1 . . . . 77 LEU HA . 16652 1 937 . 1 1 77 77 LEU HB2 H 1 1.90 0.02 . 1 . . . . 77 LEU HB2 . 16652 1 938 . 1 1 77 77 LEU HB3 H 1 1.62 0.02 . 2 . . . . 77 LEU HB3 . 16652 1 939 . 1 1 77 77 LEU HD11 H 1 0.90 0.02 . 1 . . . . 77 LEU HD1 . 16652 1 940 . 1 1 77 77 LEU HD12 H 1 0.90 0.02 . 1 . . . . 77 LEU HD1 . 16652 1 941 . 1 1 77 77 LEU HD13 H 1 0.90 0.02 . 1 . . . . 77 LEU HD1 . 16652 1 942 . 1 1 77 77 LEU HD21 H 1 0.79 0.02 . 1 . . . . 77 LEU HD2 . 16652 1 943 . 1 1 77 77 LEU HD22 H 1 0.79 0.02 . 1 . . . . 77 LEU HD2 . 16652 1 944 . 1 1 77 77 LEU HD23 H 1 0.79 0.02 . 1 . . . . 77 LEU HD2 . 16652 1 945 . 1 1 77 77 LEU HG H 1 1.75 0.02 . 1 . . . . 77 LEU HG . 16652 1 946 . 1 1 77 77 LEU C C 13 175.1 0.2 . 1 . . . . 77 LEU C . 16652 1 947 . 1 1 77 77 LEU CA C 13 54.1 0.2 . 1 . . . . 77 LEU CA . 16652 1 948 . 1 1 77 77 LEU CB C 13 45.8 0.2 . 1 . . . . 77 LEU CB . 16652 1 949 . 1 1 77 77 LEU CD1 C 13 25.0 0.2 . 1 . . . . 77 LEU CD1 . 16652 1 950 . 1 1 77 77 LEU CD2 C 13 26.5 0.2 . 1 . . . . 77 LEU CD2 . 16652 1 951 . 1 1 77 77 LEU CG C 13 28.3 0.2 . 1 . . . . 77 LEU CG . 16652 1 952 . 1 1 77 77 LEU N N 15 124.8 0.2 . 1 . . . . 77 LEU N . 16652 1 953 . 1 1 78 78 GLN H H 1 9.24 0.02 . 1 . . . . 78 GLN H . 16652 1 954 . 1 1 78 78 GLN HA H 1 5.14 0.02 . 1 . . . . 78 GLN HA . 16652 1 955 . 1 1 78 78 GLN HB2 H 1 1.81 0.02 . 2 . . . . 78 GLN HB2 . 16652 1 956 . 1 1 78 78 GLN HB3 H 1 1.81 0.02 . 2 . . . . 78 GLN HB3 . 16652 1 957 . 1 1 78 78 GLN HG2 H 1 2.20 0.02 . 2 . . . . 78 GLN HG2 . 16652 1 958 . 1 1 78 78 GLN HG3 H 1 2.16 0.02 . 2 . . . . 78 GLN HG3 . 16652 1 959 . 1 1 78 78 GLN C C 13 172.9 0.2 . 1 . . . . 78 GLN C . 16652 1 960 . 1 1 78 78 GLN CA C 13 54.5 0.2 . 1 . . . . 78 GLN CA . 16652 1 961 . 1 1 78 78 GLN CB C 13 33.4 0.2 . 1 . . . . 78 GLN CB . 16652 1 962 . 1 1 78 78 GLN CG C 13 36.3 0.2 . 1 . . . . 78 GLN CG . 16652 1 963 . 1 1 78 78 GLN N N 15 121.8 0.2 . 1 . . . . 78 GLN N . 16652 1 964 . 1 1 79 79 TRP H H 1 8.56 0.02 . 1 . . . . 79 TRP H . 16652 1 965 . 1 1 79 79 TRP HA H 1 5.89 0.02 . 1 . . . . 79 TRP HA . 16652 1 966 . 1 1 79 79 TRP HB2 H 1 3.23 0.02 . 1 . . . . 79 TRP HB2 . 16652 1 967 . 1 1 79 79 TRP HB3 H 1 2.64 0.02 . 1 . . . . 79 TRP HB3 . 16652 1 968 . 1 1 79 79 TRP HD1 H 1 6.82 0.02 . 1 . . . . 79 TRP HD1 . 16652 1 969 . 1 1 79 79 TRP HE3 H 1 6.80 0.02 . 1 . . . . 79 TRP HE3 . 16652 1 970 . 1 1 79 79 TRP HH2 H 1 6.57 0.02 . 1 . . . . 79 TRP HH2 . 16652 1 971 . 1 1 79 79 TRP HZ2 H 1 6.97 0.02 . 1 . . . . 79 TRP HZ2 . 16652 1 972 . 1 1 79 79 TRP HZ3 H 1 6.56 0.02 . 1 . . . . 79 TRP HZ3 . 16652 1 973 . 1 1 79 79 TRP CA C 13 55.8 0.2 . 1 . . . . 79 TRP CA . 16652 1 974 . 1 1 79 79 TRP CB C 13 32.2 0.2 . 1 . . . . 79 TRP CB . 16652 1 975 . 1 1 79 79 TRP CD1 C 13 127.1 0.2 . 1 . . . . 79 TRP CD1 . 16652 1 976 . 1 1 79 79 TRP CE3 C 13 119.5 0.2 . 1 . . . . 79 TRP CE3 . 16652 1 977 . 1 1 79 79 TRP CH2 C 13 123.5 0.2 . 1 . . . . 79 TRP CH2 . 16652 1 978 . 1 1 79 79 TRP CZ2 C 13 114.0 0.2 . 1 . . . . 79 TRP CZ2 . 16652 1 979 . 1 1 79 79 TRP CZ3 C 13 121.7 0.2 . 1 . . . . 79 TRP CZ3 . 16652 1 980 . 1 1 79 79 TRP N N 15 114.9 0.2 . 1 . . . . 79 TRP N . 16652 1 981 . 1 1 80 80 TYR H H 1 9.12 0.02 . 1 . . . . 80 TYR H . 16652 1 982 . 1 1 80 80 TYR HA H 1 4.94 0.02 . 1 . . . . 80 TYR HA . 16652 1 983 . 1 1 80 80 TYR HB2 H 1 3.15 0.02 . 1 . . . . 80 TYR HB2 . 16652 1 984 . 1 1 80 80 TYR HB3 H 1 3.15 0.02 . 1 . . . . 80 TYR HB3 . 16652 1 985 . 1 1 80 80 TYR HD1 H 1 6.95 0.02 . 1 . . . . 80 TYR HD1 . 16652 1 986 . 1 1 80 80 TYR HD2 H 1 6.95 0.02 . 1 . . . . 80 TYR HD2 . 16652 1 987 . 1 1 80 80 TYR HE1 H 1 6.66 0.02 . 1 . . . . 80 TYR HE1 . 16652 1 988 . 1 1 80 80 TYR HE2 H 1 6.66 0.02 . 1 . . . . 80 TYR HE2 . 16652 1 989 . 1 1 80 80 TYR CA C 13 56.6 0.2 . 1 . . . . 80 TYR CA . 16652 1 990 . 1 1 80 80 TYR CB C 13 41.4 0.2 . 1 . . . . 80 TYR CB . 16652 1 991 . 1 1 80 80 TYR CD1 C 13 133.6 0.2 . 1 . . . . 80 TYR CD1 . 16652 1 992 . 1 1 80 80 TYR CD2 C 13 133.6 0.2 . 1 . . . . 80 TYR CD2 . 16652 1 993 . 1 1 80 80 TYR CE1 C 13 117.5 0.2 . 1 . . . . 80 TYR CE1 . 16652 1 994 . 1 1 80 80 TYR CE2 C 13 117.5 0.2 . 1 . . . . 80 TYR CE2 . 16652 1 995 . 1 1 80 80 TYR N N 15 127.9 0.2 . 1 . . . . 80 TYR N . 16652 1 996 . 1 1 81 81 ALA HA H 1 4.16 0.02 . 1 . . . . 81 ALA HA . 16652 1 997 . 1 1 81 81 ALA HB1 H 1 1.21 0.02 . 1 . . . . 81 ALA HB . 16652 1 998 . 1 1 81 81 ALA HB2 H 1 1.21 0.02 . 1 . . . . 81 ALA HB . 16652 1 999 . 1 1 81 81 ALA HB3 H 1 1.21 0.02 . 1 . . . . 81 ALA HB . 16652 1 1000 . 1 1 81 81 ALA CA C 13 52.6 0.2 . 1 . . . . 81 ALA CA . 16652 1 1001 . 1 1 81 81 ALA CB C 13 18.7 0.2 . 1 . . . . 81 ALA CB . 16652 1 1002 . 1 1 82 82 VAL HB H 1 1.98 0.02 . 1 . . . . 82 VAL HB . 16652 1 1003 . 1 1 82 82 VAL HG11 H 1 0.95 0.02 . 1 . . . . 82 VAL HG1 . 16652 1 1004 . 1 1 82 82 VAL HG12 H 1 0.95 0.02 . 1 . . . . 82 VAL HG1 . 16652 1 1005 . 1 1 82 82 VAL HG13 H 1 0.95 0.02 . 1 . . . . 82 VAL HG1 . 16652 1 1006 . 1 1 82 82 VAL HG21 H 1 0.89 0.02 . 1 . . . . 82 VAL HG2 . 16652 1 1007 . 1 1 82 82 VAL HG22 H 1 0.89 0.02 . 1 . . . . 82 VAL HG2 . 16652 1 1008 . 1 1 82 82 VAL HG23 H 1 0.89 0.02 . 1 . . . . 82 VAL HG2 . 16652 1 1009 . 1 1 82 82 VAL C C 13 175.1 0.2 . 1 . . . . 82 VAL C . 16652 1 1010 . 1 1 82 82 VAL CA C 13 60.5 0.2 . 1 . . . . 82 VAL CA . 16652 1 1011 . 1 1 82 82 VAL CB C 13 34.7 0.2 . 1 . . . . 82 VAL CB . 16652 1 1012 . 1 1 82 82 VAL CG1 C 13 21.8 0.2 . 1 . . . . 82 VAL CG1 . 16652 1 1013 . 1 1 82 82 VAL CG2 C 13 20.8 0.2 . 1 . . . . 82 VAL CG2 . 16652 1 1014 . 1 1 83 83 ARG H H 1 8.50 0.02 . 1 . . . . 83 ARG H . 16652 1 1015 . 1 1 83 83 ARG HA H 1 4.53 0.02 . 1 . . . . 83 ARG HA . 16652 1 1016 . 1 1 83 83 ARG HB2 H 1 1.94 0.02 . 1 . . . . 83 ARG HB2 . 16652 1 1017 . 1 1 83 83 ARG HB3 H 1 1.73 0.02 . 1 . . . . 83 ARG HB3 . 16652 1 1018 . 1 1 83 83 ARG HD2 H 1 3.20 0.02 . 1 . . . . 83 ARG HD2 . 16652 1 1019 . 1 1 83 83 ARG HD3 H 1 3.20 0.02 . 1 . . . . 83 ARG HD3 . 16652 1 1020 . 1 1 83 83 ARG HE H 1 7.49 0.02 . 1 . . . . 83 ARG HE . 16652 1 1021 . 1 1 83 83 ARG HG2 H 1 1.66 0.02 . 1 . . . . 83 ARG HG2 . 16652 1 1022 . 1 1 83 83 ARG HG3 H 1 1.60 0.02 . 1 . . . . 83 ARG HG3 . 16652 1 1023 . 1 1 83 83 ARG CA C 13 55.6 0.2 . 1 . . . . 83 ARG CA . 16652 1 1024 . 1 1 83 83 ARG CB C 13 30.9 0.2 . 1 . . . . 83 ARG CB . 16652 1 1025 . 1 1 83 83 ARG CD C 13 43.4 0.2 . 1 . . . . 83 ARG CD . 16652 1 1026 . 1 1 83 83 ARG CG C 13 27.3 0.2 . 1 . . . . 83 ARG CG . 16652 1 1027 . 1 1 83 83 ARG N N 15 124.5 0.2 . 1 . . . . 83 ARG N . 16652 1 1028 . 1 1 83 83 ARG NE N 15 84.6 0.2 . 1 . . . . 83 ARG NE . 16652 1 1029 . 1 1 86 86 LYS H H 1 7.21 0.02 . 1 . . . . 86 LYS H . 16652 1 1030 . 1 1 86 86 LYS HA H 1 4.28 0.02 . 1 . . . . 86 LYS HA . 16652 1 1031 . 1 1 86 86 LYS HB2 H 1 1.98 0.02 . 1 . . . . 86 LYS HB2 . 16652 1 1032 . 1 1 86 86 LYS HB3 H 1 1.98 0.02 . 1 . . . . 86 LYS HB3 . 16652 1 1033 . 1 1 86 86 LYS HD2 H 1 1.73 0.02 . 1 . . . . 86 LYS HD2 . 16652 1 1034 . 1 1 86 86 LYS HD3 H 1 1.73 0.02 . 1 . . . . 86 LYS HD3 . 16652 1 1035 . 1 1 86 86 LYS HE2 H 1 2.96 0.02 . 1 . . . . 86 LYS HE2 . 16652 1 1036 . 1 1 86 86 LYS HE3 H 1 2.96 0.02 . 1 . . . . 86 LYS HE3 . 16652 1 1037 . 1 1 86 86 LYS HG2 H 1 1.64 0.02 . 1 . . . . 86 LYS HG2 . 16652 1 1038 . 1 1 86 86 LYS HG3 H 1 1.64 0.02 . 1 . . . . 86 LYS HG3 . 16652 1 1039 . 1 1 86 86 LYS CA C 13 56.7 0.2 . 1 . . . . 86 LYS CA . 16652 1 1040 . 1 1 86 86 LYS CB C 13 32.9 0.2 . 1 . . . . 86 LYS CB . 16652 1 1041 . 1 1 86 86 LYS CD C 13 29.5 0.2 . 1 . . . . 86 LYS CD . 16652 1 1042 . 1 1 86 86 LYS CE C 13 41.8 0.2 . 1 . . . . 86 LYS CE . 16652 1 1043 . 1 1 86 86 LYS CG C 13 25.2 0.2 . 1 . . . . 86 LYS CG . 16652 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 16652 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 1.288 102.995 7.593 3493351 2.380 102.996 7.585 5522258 8.793 102.999 7.589 5863901 7.592 103.002 7.588 395241824 3.890 103.002 7.589 98484144 1.803 103.003 7.589 33420272 4.018 103.008 7.587 19419698 8.424 103.009 7.588 35214100 0.761 103.009 7.591 5033286 2.051 103.017 7.586 6461764 3.700 103.019 7.587 13532580 1.648 103.023 7.588 11956218 5.717 104.338 5.717 61563192 2.770 104.350 6.872 7054908 2.396 104.375 6.877 6111223 6.868 104.404 6.876 43504100 7.379 104.430 6.882 3553602 5.718 104.441 6.876 56330064 6.869 104.445 5.716 37516104 0.730 104.455 6.875 6824448 2.753 104.467 5.719 5143852 7.379 104.469 5.720 2941240 2.387 104.473 5.722 4937702 0.719 104.547 5.721 6290042 7.535 105.256 7.691 7844746 0.892 105.267 7.695 29697570 2.690 105.271 7.698 14512809 2.758 105.271 7.698 11624152 8.167 105.274 7.693 27857452 4.629 105.274 7.694 26047686 7.691 105.276 7.694 178378672 4.778 105.276 7.694 55446932 8.483 105.280 7.695 38963736 4.133 105.295 7.698 9784788 4.298 105.300 7.696 3928015 1.672 105.319 7.688 3726330 4.063 105.328 7.697 8283305 3.775 105.345 7.700 2739561 4.082 107.038 8.656 23842320 4.778 107.038 8.657 25496938 8.660 107.040 8.657 103898304 3.630 107.040 8.656 23123716 1.395 107.040 8.656 6434792 7.552 107.048 8.655 13188721 4.328 107.055 8.647 2780258 0.743 108.349 8.160 5044250 2.825 108.382 8.158 3874726 0.982 108.389 8.156 4030260 7.368 108.396 8.160 13821356 8.909 108.399 8.160 26363284 8.162 108.410 8.161 579995200 3.963 108.411 8.160 106664592 3.336 108.411 8.161 23652070 7.250 108.412 8.161 18729102 4.774 108.412 8.160 34242648 3.019 108.412 8.161 50690908 7.935 108.421 8.160 60861844 4.333 108.429 8.161 12523940 2.680 108.429 8.153 5659642 1.741 108.433 8.156 3663470 1.718 110.824 8.207 3384232 2.963 110.873 8.210 3556384 2.353 110.877 8.211 7926138 4.474 110.882 8.207 8942714 8.662 110.890 8.211 8700386 3.706 110.890 8.209 39900820 8.209 110.892 8.210 241258304 4.304 110.893 8.210 32455536 0.711 110.893 8.208 12791010 7.797 110.895 8.209 26222216 1.384 110.911 8.212 3322198 0.880 110.912 8.209 7381392 4.049 110.941 8.210 3371496 8.347 111.000 8.207 7253224 0.703 111.675 8.885 4591068 3.922 111.694 7.382 24142006 2.762 111.694 7.382 26583710 8.194 111.697 7.382 53593772 1.563 111.697 7.383 58158852 4.537 111.698 7.383 47077068 4.770 111.699 7.382 61188020 8.467 111.700 8.882 2392157 5.278 111.700 8.884 6596144 1.938 111.702 7.383 13167471 1.730 111.702 7.380 7563306 9.022 111.703 7.383 6470028 2.400 111.704 7.384 7114024 1.369 111.704 7.382 16355207 7.368 111.708 8.889 5920952 7.380 111.708 7.381 997153600 4.246 111.711 7.380 4901640 0.855 111.718 8.886 12850936 1.966 111.723 8.887 12057932 2.376 111.726 8.884 21352356 5.158 111.727 8.884 40007388 1.838 111.729 8.882 12128874 8.898 111.731 8.885 87184512 1.421 111.732 8.885 31502352 4.782 111.737 8.884 14100528 4.033 111.789 7.381 18261660 0.685 111.789 7.386 7641817 0.793 111.789 7.390 9621985 3.144 111.847 7.375 3948143 3.410 111.871 7.381 2375353 1.679 111.932 6.443 2867936 0.916 111.937 6.439 4196418 1.293 111.945 6.439 6424666 7.233 111.964 7.232 105934560 6.442 111.975 6.440 106875400 2.060 111.992 7.230 10448231 6.442 112.004 7.232 87406440 3.994 112.009 7.229 8085181 1.695 112.013 7.229 4474374 0.776 112.018 6.757 2599424 3.998 112.034 6.437 8568576 0.912 112.039 7.231 3648507 7.233 112.041 6.438 106214760 1.306 112.041 7.236 6092512 3.807 112.051 6.431 3045906 2.062 112.053 6.435 9866008 3.829 112.054 7.220 3198372 2.241 112.056 7.363 20730532 4.777 112.072 6.753 4668156 1.954 112.081 6.759 2151724 6.751 112.084 6.752 396022624 2.241 112.099 6.750 16139448 6.748 112.105 7.364 224631472 4.993 112.107 7.362 2380739 7.358 112.108 6.749 256020032 3.125 112.114 6.740 3282457 2.368 112.118 6.823 17739912 2.368 112.118 7.561 38930184 4.986 112.138 6.748 4275796 1.681 112.177 7.561 2601438 1.818 112.183 6.827 2569906 4.391 112.204 7.565 4033354 1.991 112.206 7.562 4632716 0.931 112.213 7.563 2389971 1.998 112.239 6.822 2346093 0.910 112.250 6.826 4341842 4.421 112.309 6.829 2184540 7.580 112.361 7.566 811300736 6.833 112.361 7.566 304910176 7.571 112.361 6.828 328067872 6.824 112.361 6.828 600088832 2.359 112.361 7.566 29257492 2.368 112.361 6.823 14115473 4.799 112.361 6.828 11648392 4.790 112.361 7.566 19418154 7.599 112.420 7.593 1092643456 7.596 112.420 6.872 355284736 2.310 112.421 7.596 26588340 4.778 112.422 7.596 28064190 6.867 112.430 7.593 376060000 2.312 112.430 6.870 11080661 4.778 112.441 6.876 15584924 6.871 112.452 6.878 884956608 2.715 112.662 6.990 2786500 2.203 112.712 6.986 2150108 7.674 112.802 7.671 447885088 1.426 112.810 7.671 11996613 3.107 112.812 7.671 34769084 4.428 112.813 7.000 2598678 4.778 112.814 7.671 37645992 6.993 112.827 6.992 363494560 4.429 112.830 7.671 4270988 4.777 112.832 6.992 19376444 3.106 112.840 6.991 13430661 1.422 112.841 6.990 9415843 6.993 112.843 7.672 336422432 7.674 112.851 6.992 218841456 0.939 113.553 6.971 5988673 7.644 113.561 6.972 36572964 6.975 113.570 6.972 372088672 4.233 113.573 6.972 47156492 1.491 113.573 6.972 45695088 4.779 113.574 6.972 7854177 1.673 113.575 6.972 69427000 4.582 113.576 6.969 5279153 1.991 113.578 6.972 47327364 3.717 113.586 6.971 12102150 7.285 113.587 6.972 47415392 3.890 113.594 6.971 10325142 0.711 113.597 6.969 6366389 3.815 113.700 6.972 5715009 7.406 113.700 6.973 7390830 1.593 114.300 9.139 32528988 1.717 114.300 9.142 27065328 6.876 114.370 8.247 4714234 4.778 114.371 8.246 9098721 5.073 114.395 8.244 4561762 7.642 114.407 9.139 7003354 4.776 114.427 9.141 15851754 2.604 114.438 9.139 9402831 8.247 114.438 8.244 7014620 2.366 114.443 9.141 43115452 9.138 114.450 9.141 357702688 8.711 114.450 9.141 21891032 4.483 114.450 9.141 6536833 1.957 114.450 9.141 60406024 3.897 114.452 9.141 41364324 0.941 114.456 9.143 11671318 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1.628 127.304 8.808 3602316 1.894 127.325 8.798 3497496 2.586 127.336 8.802 16564199 0.970 127.340 8.803 22714332 4.656 127.342 8.802 36018916 8.817 127.342 8.802 103472120 4.486 127.351 8.801 8295524 1.374 127.355 8.802 6457174 8.561 127.813 9.125 1663608 9.112 127.866 9.116 19226272 4.927 127.871 9.115 5115811 1.200 127.884 9.119 7364622 5.067 130.564 9.456 5611802 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 N 15 N 1 2670.940 . . . 16652 1 2 H 1 H 2 10706.638 . . . 16652 1 3 H 1 HN 1 15243.902 . . . 16652 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 6 $SPARKY . . 16652 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 16652 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 12.828 6.803 0.881 4099325 12.897 8.666 0.896 10027424 12.915 3.812 0.892 38743328 12.919 0.892 0.892 8053147648 12.920 1.567 0.893 143710592 12.927 8.084 0.891 15071619 12.927 1.323 0.895 136909696 12.946 2.363 0.892 19014994 12.986 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68.937 1.826 4.319 6733542 68.970 0.934 4.308 4945778 69.014 2.032 4.316 3323756 69.016 1.291 4.317 63218112 69.026 8.466 4.319 19819376 69.030 4.780 4.317 40083184 69.040 4.319 4.319 155426224 69.042 8.081 4.320 30194086 69.094 5.234 4.315 3948841 69.122 7.529 4.338 3760583 70.240 1.231 3.865 12372750 70.249 1.426 3.865 92919784 70.249 4.442 3.863 7402990 70.251 7.924 3.864 19985018 70.263 1.682 3.867 28329416 70.271 9.258 3.867 12628444 70.281 2.193 3.868 6285874 70.287 3.869 3.867 299563008 70.287 8.521 3.868 13602865 70.290 5.144 3.861 8430745 70.305 4.621 3.867 19563018 70.306 0.726 3.852 3204550 72.517 7.694 4.165 6561107 72.527 0.894 4.168 87109592 72.529 4.173 4.169 255109872 72.535 4.641 4.168 67762840 72.565 8.461 4.162 4252291 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 C 1 14963.660 . . . 16652 2 2 H 1 H 2 10711.311 . . . 16652 2 3 H 1 HC 1 15243.902 . . . 16652 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 6 $SPARKY . . 16652 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 16652 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 113.792 0.746 6.987 86655 113.806 3.793 6.980 136554 113.831 1.671 6.980 416957 113.846 1.159 6.979 267182 113.856 6.981 6.980 3191647 113.873 2.127 6.979 258874 113.884 3.392 6.979 82910 113.889 6.582 6.982 586874 113.910 4.098 6.978 275871 113.915 -0.120 6.977 104946 113.948 0.249 6.981 53332 117.406 1.702 6.665 239697 117.413 2.098 6.663 378859 117.427 2.711 6.665 189807 117.467 6.936 6.660 2727832 117.475 1.788 6.572 103828 117.488 6.657 6.660 12409447 117.491 0.977 6.662 1093070 118.024 4.378 6.829 61858 118.057 1.606 6.829 153904 118.082 7.133 6.829 8336026 118.149 2.007 6.828 244247 118.156 0.884 6.829 187796 118.157 6.830 6.829 60583932 118.165 2.347 6.830 189198 118.174 1.305 6.827 63201 118.220 3.055 6.831 130944 119.356 2.680 6.816 92140 119.379 0.217 6.801 134796 119.443 0.885 6.805 234511 119.462 1.785 6.806 270310 119.517 6.858 6.799 999029 119.518 6.581 6.809 607618 119.541 3.252 6.807 131152 119.621 6.926 6.812 993285 121.642 0.795 6.572 103733 121.666 0.199 6.563 111849 121.672 1.661 6.565 168934 121.724 1.913 6.567 211500 121.738 6.575 6.568 1047183 121.783 0.996 6.580 83768 121.802 6.812 6.566 296351 121.845 0.982 6.560 51344 123.376 1.921 6.581 113973 123.415 6.973 6.586 300767 123.471 1.182 6.583 187200 123.480 1.636 6.577 215696 123.512 6.579 6.582 1186442 127.048 3.307 6.825 92225 127.054 7.544 6.822 308966 127.075 6.826 6.822 3775847 127.089 2.670 6.822 152145 127.112 -0.722 6.822 215309 127.120 1.223 6.817 45277 127.122 5.905 6.823 27386 127.125 0.339 6.826 25611 127.253 0.801 6.818 77954 129.742 0.340 7.341 46921 129.781 1.260 7.316 100980 129.911 2.469 7.331 49945 129.982 7.254 7.324 972278 129.982 7.362 7.324 1631785 130.092 0.753 7.314 241818 131.430 -0.713 6.988 196229 131.448 0.897 6.993 146762 131.450 1.242 6.989 202973 131.457 2.730 6.991 291237 131.462 0.889 7.052 119986 131.479 0.805 7.546 118704 131.482 7.541 6.987 1313602 131.488 6.981 7.543 1234239 131.501 5.301 6.986 115124 131.504 3.809 7.546 198101 131.504 2.551 7.542 215198 131.505 1.631 7.545 57164 131.512 7.000 6.993 3214949 131.515 1.623 6.989 59610 131.520 2.596 6.990 336383 131.523 7.541 7.542 2355486 131.532 1.255 7.541 289850 131.546 -0.724 7.548 145649 131.548 4.171 6.994 101939 131.556 3.819 6.989 149579 131.562 2.729 7.541 133817 131.580 7.041 7.045 2836957 131.581 5.285 7.552 62426 131.600 5.623 7.049 76068 131.612 3.188 6.994 87206 132.229 4.023 7.278 264801 132.239 3.042 7.277 440012 132.242 1.736 7.276 36694 132.248 6.972 7.275 24728 132.251 7.274 7.276 10936493 132.254 3.358 7.277 388720 132.284 0.744 7.277 301654 133.144 0.830 7.132 164312 133.147 2.085 6.848 139605 133.178 2.354 7.131 112393 133.208 1.628 7.129 106705 133.213 3.114 7.131 845407 133.220 2.808 6.860 373220 133.230 6.832 7.133 6597817 133.236 7.422 7.130 151884 133.237 2.938 7.133 752296 133.240 6.605 6.860 1857626 133.241 6.862 6.859 6382504 133.247 7.134 7.133 42155492 133.253 1.878 6.857 113493 133.261 1.987 7.134 271008 133.263 1.312 7.129 45697 133.271 4.339 7.127 64607 133.271 0.850 6.850 56495 133.565 2.028 6.955 134204 133.568 1.631 6.950 146978 133.593 1.266 6.949 47894 133.614 2.664 6.950 266109 133.639 6.949 6.951 5383688 133.644 6.666 6.950 1877689 133.653 0.904 6.952 492485 133.668 3.163 6.952 352687 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'C arom' 1 4525.143 . . . 16652 3 2 H 1 H 2 7198.128 . . . 16652 3 3 H 1 HC 1 8997.863 . . . 16652 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 6 $SPARKY . . 16652 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 16652 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $NC_sample_in_D2O _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '4D CC NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 4 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 w4 Data Height 13.617 21.947 0.976 0.363 -150353 13.617 16.769 3.148 4.443 -178728 13.617 13.617 2.770 2.770 12184680 13.617 33.987 2.370 2.373 0 13.617 32.065 2.389 2.380 -270342 13.617 31.783 2.151 2.382 -45235 13.617 30.036 2.210 2.379 -423343 13.617 29.995 2.035 2.381 -313654 13.617 24.810 0.938 2.369 -58649 13.617 22.972 0.819 2.365 -46714 13.617 21.120 1.699 2.367 70201 13.617 16.075 2.378 2.378 224974 13.617 15.211 2.366 2.373 254812 13.617 14.102 4.429 2.379 -149341 13.617 25.376 0.753 1.813 -73425 13.617 23.021 0.904 1.814 -132176 13.617 20.846 0.888 1.818 -174199 13.617 18.616 1.217 1.820 -129457 13.617 17.430 0.956 1.821 -67306 13.617 17.087 1.829 1.829 187227 13.617 14.711 2.092 1.808 42263 13.617 27.108 1.635 1.808 -100566 13.617 32.344 2.426 1.819 -74296 13.617 33.987 1.811 1.811 0 13.617 29.183 1.499 1.516 -44614 13.617 27.174 1.624 1.494 -211868 13.617 26.737 2.042 1.502 51678 13.617 24.889 1.479 1.512 -122075 13.617 33.587 0.898 1.509 536132 13.617 23.517 0.879 1.510 -543544 13.617 20.749 0.894 1.508 -240178 13.617 17.549 1.298 1.492 47443 13.617 17.487 0.946 1.516 151117 13.617 27.324 1.661 1.765 -110054 13.617 26.103 0.736 1.761 -66256 13.617 19.732 0.724 1.752 -101913 13.617 15.915 2.383 1.757 152414 13.617 21.228 2.952 1.743 74520 13.617 21.731 1.783 1.760 57917 13.617 21.841 1.432 1.761 72962 13.617 16.230 0.109 6.670 190771 13.617 16.022 -0.040 6.620 251034 13.617 16.022 -0.040 6.620 251034 13.617 29.731 0.129 6.575 82689 13.617 16.022 -0.040 6.620 251034 13.617 16.547 0.375 6.634 15776 13.617 26.044 0.778 6.646 18158 13.617 24.286 1.777 6.644 22598 13.617 16.022 -0.040 6.620 251034 13.617 25.414 5.773 6.650 17949 13.617 17.042 2.053 2.055 -1432155 13.617 17.033 1.931 2.089 67801 13.617 29.017 1.676 2.039 -153614 13.617 26.131 0.730 2.044 -34510 13.617 25.513 0.992 2.075 -77559 13.617 24.863 0.938 2.107 -120926 13.617 23.338 0.864 2.044 -83684 13.617 20.992 0.903 2.057 -50000 13.617 26.147 0.753 2.076 -35020 13.617 25.551 0.725 2.052 -35179 13.617 24.720 0.926 2.083 -116324 13.617 16.985 3.736 2.063 -37613 13.617 16.022 -0.040 6.620 251034 13.845 22.158 3.033 6.642 16747 13.850 28.661 0.393 0.375 265936 13.850 24.167 3.775 0.372 55689 13.864 13.845 0.373 0.375 4829797 13.871 28.698 1.257 0.375 256040 13.871 24.671 6.274 0.376 132883 13.873 17.192 0.736 0.378 347464 13.876 21.975 1.289 0.375 202539 13.877 16.846 1.716 0.374 -143568 13.881 16.550 3.693 0.372 65402 13.883 17.487 3.586 0.374 84791 13.884 23.843 0.733 6.647 -36958 13.895 25.420 -0.144 0.376 99934 13.911 27.021 1.504 0.378 94370 13.918 22.430 0.918 2.086 -38936 13.941 24.236 0.712 0.379 219894 13.950 30.124 -0.063 6.647 246550 13.950 30.124 -0.063 6.647 246550 13.951 21.636 0.948 6.651 -32174 13.977 20.951 2.762 4.539 -245860 13.977 20.951 2.762 4.539 -245860 13.977 21.453 0.726 2.088 21024 13.982 20.928 0.873 6.649 -32446 13.987 25.553 0.818 0.376 105363 13.987 25.216 1.234 4.626 66550 13.995 13.977 4.539 4.539 2549981 13.999 14.034 -0.350 6.649 1018397 14.003 27.082 1.617 4.256 70294 14.032 21.821 1.428 4.630 76049 14.074 25.599 1.005 6.651 -142554 14.089 21.033 1.674 4.268 -115540 14.095 21.134 1.499 4.261 -225578 14.099 23.385 0.863 4.262 249016 14.102 25.143 1.395 4.629 50033 14.130 14.109 4.265 4.262 7053382 14.144 14.196 2.111 2.387 99369 14.175 14.289 4.339 6.643 -28374 14.184 24.968 3.579 6.654 18745 14.187 30.755 2.798 6.654 -26119 14.202 26.933 1.520 4.275 44359 14.265 14.241 0.875 0.875 4984502 14.276 27.545 1.036 0.873 86929 14.282 16.413 3.905 0.875 137277 14.288 14.281 4.403 4.624 359731 14.290 14.281 4.389 4.389 6899918 14.290 14.281 4.389 4.389 6899918 14.292 19.210 1.758 0.874 -162804 14.295 27.571 1.830 0.873 178387 14.298 17.230 0.989 0.874 285791 14.304 19.816 4.038 0.873 77545 14.307 14.296 4.618 4.619 1386899 14.312 19.788 4.299 0.872 106674 14.325 32.911 1.957 4.390 250601 14.330 31.975 2.420 4.390 81194 14.351 29.497 2.003 4.335 170491 14.367 26.370 0.655 0.877 96155 14.389 33.987 2.317 4.331 0 14.428 14.297 5.914 5.899 41744 14.433 29.542 2.124 4.333 175474 14.447 14.433 4.335 4.331 5207121 14.525 19.968 5.081 5.900 26811 14.542 14.538 4.557 4.558 2383478 14.613 17.038 2.050 2.054 -1183452 14.638 29.727 0.125 6.685 112592 14.642 27.371 5.705 5.886 19625 14.656 23.406 0.956 6.654 16392 14.673 30.347 3.059 4.562 165656 14.695 29.725 0.125 6.813 1495475 14.698 14.695 -0.188 6.596 299483 14.724 14.715 -0.184 6.815 8741014 14.831 31.012 4.219 5.597 22043 14.849 18.054 3.110 6.814 26789 14.935 20.664 0.811 5.604 17368 15.020 30.368 -0.052 4.912 -24996 15.039 17.433 0.955 2.370 -72498 15.077 32.868 1.691 4.239 65245 15.088 15.125 4.947 4.946 106824 15.091 19.554 4.600 5.601 31216 15.094 29.017 1.671 4.243 79868 15.109 20.601 3.075 4.978 -20252 15.117 15.111 4.273 4.276 2205479 15.119 22.705 3.258 5.603 16766 15.122 33.201 2.024 4.281 128176 15.125 24.958 1.481 4.248 164893 15.133 20.540 3.118 4.928 -23265 15.137 32.863 1.997 4.247 150982 15.142 19.168 2.857 5.611 -36465 15.151 24.769 0.950 4.205 178797 15.151 24.769 0.950 4.205 178797 15.156 15.161 5.607 5.610 446941 15.167 30.010 -0.065 4.953 -39261 15.201 26.582 0.707 4.210 75331 15.258 25.108 1.666 4.290 55874 15.262 29.229 2.047 2.369 -490194 15.326 15.328 2.367 2.366 4752735 15.353 27.292 3.144 5.601 17919 15.371 29.709 3.072 5.600 17020 15.399 29.787 -0.179 5.165 -23477 15.522 30.187 1.878 2.193 -349428 15.539 15.537 2.197 2.196 2902316 15.543 19.755 0.730 5.147 68622 15.555 15.537 5.156 5.160 358161 15.563 33.342 1.818 2.193 -93431 15.577 21.822 2.833 5.153 -47752 15.592 25.137 0.923 2.168 -43832 15.629 16.883 2.587 5.135 25881 15.668 32.507 1.574 5.147 21316 15.670 15.720 5.275 5.278 134736 15.735 29.280 1.976 2.382 -408176 15.807 17.937 3.904 2.382 -200683 15.807 17.937 3.904 2.382 -200683 15.807 17.937 3.904 2.382 -200683 15.840 15.804 4.423 4.920 91257 15.858 15.882 4.425 5.612 60134 15.860 14.861 4.565 6.961 -22237 15.901 26.524 0.781 6.792 -29959 15.904 30.444 2.984 6.956 -55663 15.918 15.796 0.007 6.770 -30587 15.922 15.889 -0.036 5.142 32197 15.930 15.929 2.380 2.381 8135414 15.989 30.472 -0.042 6.955 41851 15.993 18.238 -0.474 6.800 46993 16.010 28.224 1.759 6.796 -47805 16.015 25.517 1.040 2.374 -111711 16.018 16.020 -0.039 6.956 4844174 16.044 14.193 -0.048 6.958 123211 16.068 16.061 2.445 2.460 2311945 16.068 29.969 2.189 2.460 -207147 16.075 30.037 2.196 2.379 -285795 16.075 30.037 2.196 2.379 -285795 16.105 25.471 1.053 2.467 -99915 16.116 16.127 -0.133 6.801 266247 16.116 22.885 0.173 6.810 -20677 16.129 17.001 4.087 2.481 -53143 16.144 17.114 4.059 2.374 -78724 16.228 29.249 1.725 4.284 100974 16.252 16.243 4.285 4.284 1106487 16.252 14.698 -0.182 6.812 -203277 16.292 16.285 4.614 4.615 2116580 16.292 16.285 4.614 4.615 2116580 16.295 29.712 0.125 4.615 -185365 16.329 17.949 3.087 4.616 -183278 16.348 17.932 2.979 4.618 -161141 16.365 21.267 2.968 4.286 -133096 16.379 24.444 1.203 6.780 -20481 16.385 28.878 2.013 4.280 47225 16.426 14.737 2.410 4.283 -48899 16.450 16.439 3.907 3.908 426910 16.774 16.775 3.136 3.098 639456 16.820 17.204 0.734 1.722 -212804 16.836 28.641 1.271 1.729 -57652 16.843 13.824 0.377 1.718 -108638 16.854 16.848 1.725 1.720 719197 16.855 24.169 3.762 1.723 -60867 16.858 13.617 4.450 3.092 -74810 17.042 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26.525 26.523 0.691 0.693 3481632 26.530 25.113 1.906 0.798 -124595 26.547 28.574 3.404 2.023 -228277 26.551 33.232 5.370 0.796 -51702 26.569 32.452 2.028 2.032 2464227 26.579 26.721 1.699 0.703 121408 26.592 26.568 2.033 1.908 361073 26.613 15.133 4.208 0.703 95512 26.621 22.912 1.371 0.696 -62104 26.623 17.703 3.933 0.701 114264 26.627 30.773 3.135 0.700 83834 26.640 22.742 0.808 0.700 333803 26.676 18.753 1.569 0.698 88308 26.677 26.704 0.450 7.439 304028 26.690 22.739 1.969 0.702 -60017 26.701 24.875 0.954 0.703 158600 26.743 17.031 3.748 7.440 -24783 27.015 27.012 3.817 3.818 16523866 27.022 27.020 1.524 1.523 1893172 27.022 27.020 1.524 1.523 1893172 27.025 21.567 1.543 1.535 -463372 27.029 24.013 0.739 1.526 351592 27.031 21.418 1.515 1.513 -441614 27.046 24.912 0.952 2.027 67108 27.065 25.162 0.799 1.522 322520 27.150 24.234 1.182 2.047 77671 27.173 21.155 1.664 1.647 -896262 27.196 27.193 1.646 1.646 7048696 27.196 27.193 1.646 1.646 7048696 27.240 27.231 2.034 2.034 10084925 27.240 27.231 2.034 2.034 10084925 27.325 32.183 2.318 2.033 448246 27.381 30.049 3.820 2.036 -258076 27.387 27.362 2.034 1.805 366115 27.388 22.223 4.399 2.027 59837 27.453 25.680 1.008 1.015 630556 27.479 14.205 0.879 1.008 113776 27.527 27.532 1.821 1.013 100150 27.531 27.692 0.458 6.988 13454 27.547 14.249 0.875 1.830 120127 27.564 19.837 4.045 1.005 66221 27.576 27.563 1.006 1.829 105243 27.584 27.567 4.322 4.319 818803 27.592 21.973 1.294 4.319 297396 27.599 22.681 3.786 4.317 44518 27.600 27.624 0.083 7.503 17167 27.687 27.189 2.042 1.046 109385 27.745 13.947 3.753 1.047 77764 27.752 20.700 4.326 4.327 -61011 27.761 23.736 0.778 1.044 156799 27.782 25.904 0.729 1.047 165618 27.783 27.757 0.379 7.375 785465 27.783 27.757 0.379 7.375 785465 27.784 20.934 2.150 1.050 -65002 27.789 16.910 4.074 1.044 54336 27.794 27.789 1.047 1.047 2875736 27.794 27.789 1.047 1.047 2875736 27.797 24.216 1.178 1.047 297473 27.806 22.722 0.178 1.045 95110 27.821 25.423 -0.146 1.045 74132 27.839 21.013 1.673 1.048 -58308 27.853 22.167 0.967 1.052 108941 27.895 17.034 3.734 7.355 -28981 27.984 19.474 1.952 1.725 -174056 28.008 25.285 1.015 1.722 345386 28.017 19.455 1.534 1.724 -208668 28.038 26.488 0.311 7.531 47975 28.104 28.100 1.721 1.723 2364498 28.106 28.047 0.535 7.529 64796 28.112 28.097 -0.003 6.988 123457 28.117 27.974 0.527 6.979 23460 28.163 28.154 0.031 7.036 118904 28.213 27.982 0.548 6.972 23368 28.241 28.068 -0.039 7.516 22009 28.522 26.661 2.038 3.421 -140746 28.539 26.636 2.046 3.402 -146156 28.573 28.569 3.411 3.410 13890774 28.583 28.556 3.415 2.235 150195 28.616 32.775 4.370 3.420 73912 28.627 13.821 0.375 0.381 178974 28.631 30.726 1.878 1.852 100596 28.658 32.638 4.401 3.392 64221 28.668 28.720 1.258 0.382 108059 28.671 25.100 4.054 1.840 47804 28.680 25.312 0.983 1.774 241818 28.698 28.677 0.402 1.256 110540 28.716 13.832 0.373 1.256 201034 28.716 17.199 0.732 0.378 50743 28.730 28.668 0.403 0.383 81812 28.750 16.870 1.726 1.255 -57960 28.750 28.691 0.274 7.037 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16.124 4.285 1.733 68235 29.248 15.189 2.360 2.054 -487033 29.248 15.189 2.360 2.054 -487033 29.248 15.189 2.360 2.054 -487033 29.248 15.189 2.360 2.054 -487033 29.283 15.280 4.269 1.743 69152 29.354 15.862 2.362 1.966 -311899 29.432 33.344 2.025 1.740 97836 29.439 25.135 1.650 1.736 240174 29.463 29.531 3.801 2.264 -41909 29.472 29.464 1.983 1.984 3193158 29.472 29.464 1.983 1.984 3193158 29.472 29.464 1.983 1.984 3193158 29.472 29.464 1.983 1.984 3193158 29.472 29.464 1.983 1.984 3193158 29.472 29.464 1.983 1.984 3193158 29.506 33.987 2.309 2.127 0 29.532 14.406 4.330 2.133 152022 29.537 29.528 2.116 2.121 1934126 29.537 29.528 2.116 2.121 1934126 29.543 29.537 2.743 2.274 138161 29.549 14.414 4.334 1.984 132390 29.552 29.546 2.745 2.740 6889439 29.576 33.987 2.309 1.981 0 29.576 33.987 2.309 1.981 0 29.722 29.751 0.121 6.862 154232 29.731 18.000 3.074 7.119 126413 29.736 29.733 0.126 7.121 7353584 29.736 29.733 0.126 7.121 7353584 29.739 28.791 0.900 6.842 20259 29.747 14.725 -0.184 7.123 1204991 29.755 29.752 -0.149 6.844 432385 29.758 18.020 2.966 7.122 148893 29.781 21.942 2.823 6.831 30258 29.782 14.127 -0.404 6.850 106520 29.813 14.529 -0.199 6.864 33705 29.850 32.065 2.261 1.830 64920 29.903 32.930 4.476 6.832 22354 29.919 19.825 1.173 6.847 18197 29.975 17.141 4.082 2.206 128513 29.993 25.533 1.051 2.197 92789 30.008 30.001 2.036 2.037 2215042 30.016 30.008 2.051 2.062 2272393 30.054 16.096 2.382 2.198 -346765 30.055 33.987 2.368 2.217 0 30.058 30.057 2.201 2.211 1911960 30.058 30.057 2.201 2.211 1911960 30.108 30.116 3.885 3.892 3625574 30.111 14.175 4.440 2.225 103140 30.144 13.982 -0.351 6.933 216778 30.146 30.148 -0.058 6.939 464873 30.150 25.595 1.006 6.930 -53528 30.189 30.185 1.865 1.864 2118491 30.189 30.185 1.865 1.864 2118491 30.193 15.494 2.105 1.862 -420179 30.207 15.298 4.892 6.926 -21776 30.269 14.537 4.583 3.067 80627 30.284 20.709 0.879 6.931 -47805 30.300 19.518 5.230 4.806 99497 30.306 30.326 4.805 4.803 324251 30.318 22.028 1.423 4.803 320686 30.390 30.388 3.064 3.068 4464454 30.390 30.388 3.064 3.068 4464454 30.396 20.778 3.166 6.933 24916 30.424 17.365 4.372 3.129 -47199 30.437 30.418 3.804 3.803 5160008 30.459 15.791 4.424 3.059 127156 30.657 16.126 -0.039 6.950 120658 30.770 16.173 -0.065 6.922 59827 30.838 30.858 3.730 2.367 49199 30.859 29.271 1.678 1.871 75801 30.881 30.875 1.762 1.757 224149 30.908 28.760 2.215 1.889 71812 30.916 28.810 1.832 2.378 67619 30.929 29.196 1.709 1.727 202667 30.944 22.529 3.196 1.740 -56575 30.973 30.943 1.890 2.375 174475 30.987 30.948 2.375 1.891 164597 30.992 25.104 4.058 1.875 59943 30.998 27.500 1.690 1.736 120924 31.008 19.712 0.728 2.369 217844 31.012 25.194 4.057 2.370 91867 31.016 22.367 0.897 2.370 227537 31.021 20.771 0.893 4.158 283835 31.027 31.017 1.742 1.737 251527 31.030 19.747 4.302 2.368 151540 31.032 21.319 4.643 4.155 67071 31.048 31.049 2.370 2.371 1234684 31.048 31.049 2.370 2.371 1234684 31.076 24.639 4.122 6.982 50278 31.082 31.085 -0.029 6.968 339726 31.100 16.144 2.068 4.157 43693 31.107 20.845 2.142 6.971 -27122 31.131 31.128 4.160 4.158 850272 31.138 20.974 1.655 6.970 -38562 31.161 24.230 1.178 6.965 44388 31.186 19.964 -0.424 6.970 -55984 31.604 31.589 4.163 4.165 674453 31.711 18.635 1.212 4.165 -270186 31.782 30.106 2.088 2.219 55361 31.850 15.608 5.287 4.164 -92689 31.879 16.093 -0.040 6.953 160284 31.926 20.443 2.777 4.913 103445 31.995 30.128 3.853 4.914 496027 32.002 20.388 2.550 4.917 108231 32.011 32.002 4.917 4.915 2816314 32.011 32.002 4.917 4.915 2816314 32.036 29.980 2.268 2.259 98055 32.040 22.022 2.359 5.291 55166 32.057 29.589 1.828 2.248 54532 32.074 32.061 2.409 2.401 4999672 32.089 32.083 5.286 5.289 485943 32.089 32.083 5.286 5.289 485943 32.100 19.510 5.223 5.284 -69155 32.106 32.601 1.974 2.397 245622 32.147 32.143 2.453 2.465 5487046 32.153 31.929 5.039 2.259 -25688 32.164 32.166 2.322 2.321 3414391 32.167 27.365 2.045 2.325 419647 32.193 27.342 2.026 1.925 429861 32.194 22.184 4.398 1.925 98337 32.207 22.194 4.397 2.321 191842 32.207 32.193 1.928 2.320 538953 32.207 22.194 4.397 2.321 191842 32.225 32.193 2.326 1.931 568373 32.246 32.701 1.985 2.479 267110 32.248 17.234 4.059 1.910 57525 32.252 29.165 1.986 1.919 66744 32.259 32.244 2.407 2.226 411469 32.426 21.451 4.492 2.614 117494 32.489 27.980 2.269 2.624 60146 32.494 32.424 1.858 2.617 151599 32.519 32.493 2.604 2.615 284202 32.553 23.386 0.826 4.342 -139250 32.580 32.596 4.344 4.350 209183 32.666 28.168 2.148 2.611 60174 32.683 24.930 1.482 1.687 173509 32.715 32.730 1.969 1.695 391133 32.811 15.147 4.242 1.682 75337 32.821 32.791 1.847 1.833 713282 32.859 25.261 1.436 1.800 94453 32.859 25.261 1.436 1.800 94453 32.881 23.264 0.876 5.156 -186125 32.882 32.885 1.955 1.959 5213860 32.885 14.305 4.387 1.959 210692 32.893 32.876 1.708 1.554 68515 32.913 29.027 1.656 1.792 173446 32.918 15.219 4.332 1.793 62844 32.931 33.004 4.491 4.485 135001 32.991 22.613 1.811 4.987 45608 33.017 13.980 1.959 1.959 -145225 33.022 18.769 1.572 1.575 -160941 33.033 24.844 0.958 4.988 -153628 33.046 17.515 0.958 1.566 -181554 33.049 33.090 1.052 8.260 129967 33.057 33.042 4.990 4.987 282005 33.061 24.553 0.941 1.561 -352238 33.071 33.057 5.157 5.156 486980 33.076 33.080 1.485 8.272 133480 33.077 33.089 1.274 8.266 1835066 33.077 28.003 1.692 4.996 -48950 33.151 22.368 1.710 5.000 45729 33.266 22.752 1.975 4.598 52925 33.309 22.146 0.974 4.664 -176881 33.310 22.768 1.360 4.601 59129 33.324 33.329 4.667 4.661 406525 33.339 22.655 0.798 4.601 -335762 33.352 33.364 4.606 4.604 571102 33.486 25.189 0.901 5.156 -59254 33.512 33.519 4.756 4.754 743057 33.512 33.519 4.756 4.754 743057 33.512 33.519 4.756 4.754 743057 33.525 21.014 2.793 4.753 89097 33.526 28.983 1.568 0.897 -420260 33.526 17.041 1.829 0.899 167884 33.529 33.333 5.356 5.142 98907 33.533 21.539 2.489 4.754 111272 33.556 15.266 2.100 1.819 -102010 33.561 28.986 1.318 0.896 -403304 33.566 23.008 3.821 0.900 -122283 33.574 33.581 0.896 0.900 27788602 33.632 33.418 1.810 5.143 -86101 33.636 15.580 2.198 5.147 64193 33.659 17.353 0.970 0.899 -307763 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 C 1 3121.342 . . . 16652 4 2 C 13 C 2 3121.342 . . . 16652 4 3 H 1 H 2 4197.272 . . . 16652 4 4 H 1 H 1 8000.000 . . . 16652 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 6 $SPARKY . . 16652 4 stop_ save_