data_15456 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15456 _Entry.Title ; NMR Solution Structure of homodimer protein SO_2176 from Shewanella oneidensis. Northeast Structural Genomics Consortium Target SoR77. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-09-03 _Entry.Accession_date 2007-09-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'homodimer, all helix' _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 Theresa Ramelot . A. . 15456 2 Cort John . R. . 15456 3 Dongyan Wang . . . 15456 4 Chioma Nwosu . . . 15456 5 Leah Owens . . . 15456 6 Rong Xiao . . . 15456 7 Jinfeng Liu . . . 15456 8 Michael Baran . C. . 15456 9 G.V.T. Swapna . . . 15456 10 Thomas Acton . B. . 15456 11 Burkhard Rost . . . 15456 12 Gaetano Montelione . T. . 15456 13 Michael Kennedy . A. . 15456 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' . 15456 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'all alpha' . 15456 dimer . 15456 helix . 15456 homodimer . 15456 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15456 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 345 15456 '15N chemical shifts' 86 15456 '1H chemical shifts' 556 15456 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 2 . . 2009-06-18 2007-09-03 update BMRB 'added time domain data' 15456 1 . . 2007-09-17 2007-09-03 original author 'original release' 15456 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JUW 'BMRB Entry Tracking System' 15456 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15456 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR Solution Structure of homodimer protein SO_2176 from Shewanella oneidensis. Northeast Structural Genomics Consortium Target SoR77. ; _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 Theresa Ramelot . A. . 15456 1 2 John Cort . R. . 15456 1 3 Gaetano Montelione . A. . 15456 1 4 Michael Kennedy . A. . 15456 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID dimer 15456 1 helix 15456 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15456 _Assembly.ID 1 _Assembly.Name dimer _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 17860 _Assembly.Enzyme_commission_number . _Assembly.Details homodimer _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 proteinA 1 $protein A . yes native no no . . . 15456 1 2 proteinB 1 $protein B . yes native no no . . . 15456 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_protein _Entity.Sf_category entity _Entity.Sf_framecode protein _Entity.Entry_ID 15456 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name protein _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 ; MAIQSKYSNTQVESLIAEIL VVLEKHKAPTDLSLMALGNC VTHLLERKVPSESRQAVAEQ FAKALAQSVKSNLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'homodimer, 8 non-native C-terminal His-tag (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 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8930 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2JUW . "Nmr Solution Structure Of Homodimer Protein So_2176 From Shewanella Oneidensis. Northeast Structural Genomics Consortium Target" . . . . . 100.00 80 100.00 100.00 2.16e-48 . . . . 15456 1 2 no PDB 2QTI . "Crystal Structure Of The Upf0352 Protein So_2176 From Shewanella Oneidensis. Nesg Target Sor77" . . . . . 98.75 80 98.73 98.73 2.35e-46 . . . . 15456 1 3 no GB AAN55220 . "protein of unknown function DUF1414 YejL [Shewanella oneidensis MR-1]" . . . . . 90.00 72 100.00 100.00 1.65e-42 . . . . 15456 1 4 no GB ABI39291 . "protein of unknown function DUF1414 [Shewanella sp. MR-4]" . . . . . 90.00 85 97.22 97.22 2.39e-40 . . . . 15456 1 5 no GB ABI43282 . "protein of unknown function DUF1414 [Shewanella sp. MR-7]" . . . . . 90.00 85 97.22 97.22 2.39e-40 . . . . 15456 1 6 no GB ABK48656 . "protein of unknown function DUF1414 [Shewanella sp. ANA-3]" . . . . . 90.00 85 97.22 97.22 2.39e-40 . . . . 15456 1 7 no GB ABN62028 . "protein of unknown function DUF1414 [Shewanella baltica OS155]" . . . . . 88.75 85 97.18 98.59 1.37e-39 . . . . 15456 1 8 no REF NP_717776 . "protein of unknown function DUF1414 YejL [Shewanella oneidensis MR-1]" . . . . . 90.00 72 100.00 100.00 1.65e-42 . . . . 15456 1 9 no REF WP_006081998 . "MULTISPECIES: hypothetical protein [Shewanella]" . . . . . 88.75 85 97.18 98.59 1.37e-39 . . . . 15456 1 10 no REF WP_011072212 . "hypothetical protein [Shewanella oneidensis]" . . . . . 90.00 72 100.00 100.00 1.65e-42 . . . . 15456 1 11 no REF WP_023268262 . "MULTISPECIES: hypothetical protein [Shewanella]" . . . . . 90.00 85 97.22 97.22 2.39e-40 . . . . 15456 1 12 no REF WP_055648424 . "hypothetical protein [Shewanella sp. Sh95]" . . . . . 90.00 85 97.22 97.22 1.39e-40 . . . . 15456 1 13 no SP Q8EF26 . "RecName: Full=UPF0352 protein SO_2176" . . . . . 90.00 72 100.00 100.00 1.65e-42 . . . . 15456 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID unknown 15456 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 . 15456 1 2 . ALA . 15456 1 3 . ILE . 15456 1 4 . GLN . 15456 1 5 . SER . 15456 1 6 . LYS . 15456 1 7 . TYR . 15456 1 8 . SER . 15456 1 9 . ASN . 15456 1 10 . THR . 15456 1 11 . GLN . 15456 1 12 . VAL . 15456 1 13 . GLU . 15456 1 14 . SER . 15456 1 15 . LEU . 15456 1 16 . ILE . 15456 1 17 . ALA . 15456 1 18 . GLU . 15456 1 19 . ILE . 15456 1 20 . LEU . 15456 1 21 . VAL . 15456 1 22 . VAL . 15456 1 23 . LEU . 15456 1 24 . GLU . 15456 1 25 . LYS . 15456 1 26 . HIS . 15456 1 27 . LYS . 15456 1 28 . ALA . 15456 1 29 . PRO . 15456 1 30 . THR . 15456 1 31 . ASP . 15456 1 32 . LEU . 15456 1 33 . SER . 15456 1 34 . LEU . 15456 1 35 . MET . 15456 1 36 . ALA . 15456 1 37 . LEU . 15456 1 38 . GLY . 15456 1 39 . ASN . 15456 1 40 . CYS . 15456 1 41 . VAL . 15456 1 42 . THR . 15456 1 43 . HIS . 15456 1 44 . LEU . 15456 1 45 . LEU . 15456 1 46 . GLU . 15456 1 47 . ARG . 15456 1 48 . LYS . 15456 1 49 . VAL . 15456 1 50 . PRO . 15456 1 51 . SER . 15456 1 52 . GLU . 15456 1 53 . SER . 15456 1 54 . ARG . 15456 1 55 . GLN . 15456 1 56 . ALA . 15456 1 57 . VAL . 15456 1 58 . ALA . 15456 1 59 . GLU . 15456 1 60 . GLN . 15456 1 61 . PHE . 15456 1 62 . ALA . 15456 1 63 . LYS . 15456 1 64 . ALA . 15456 1 65 . LEU . 15456 1 66 . ALA . 15456 1 67 . GLN . 15456 1 68 . SER . 15456 1 69 . VAL . 15456 1 70 . LYS . 15456 1 71 . SER . 15456 1 72 . ASN . 15456 1 73 . LEU . 15456 1 74 . GLU . 15456 1 75 . HIS . 15456 1 76 . HIS . 15456 1 77 . HIS . 15456 1 78 . HIS . 15456 1 79 . HIS . 15456 1 80 . HIS . 15456 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 15456 1 . ALA 2 2 15456 1 . ILE 3 3 15456 1 . GLN 4 4 15456 1 . SER 5 5 15456 1 . LYS 6 6 15456 1 . TYR 7 7 15456 1 . SER 8 8 15456 1 . ASN 9 9 15456 1 . THR 10 10 15456 1 . GLN 11 11 15456 1 . VAL 12 12 15456 1 . GLU 13 13 15456 1 . SER 14 14 15456 1 . LEU 15 15 15456 1 . ILE 16 16 15456 1 . ALA 17 17 15456 1 . GLU 18 18 15456 1 . ILE 19 19 15456 1 . LEU 20 20 15456 1 . VAL 21 21 15456 1 . VAL 22 22 15456 1 . LEU 23 23 15456 1 . GLU 24 24 15456 1 . LYS 25 25 15456 1 . HIS 26 26 15456 1 . LYS 27 27 15456 1 . ALA 28 28 15456 1 . PRO 29 29 15456 1 . THR 30 30 15456 1 . ASP 31 31 15456 1 . LEU 32 32 15456 1 . SER 33 33 15456 1 . LEU 34 34 15456 1 . MET 35 35 15456 1 . ALA 36 36 15456 1 . LEU 37 37 15456 1 . GLY 38 38 15456 1 . ASN 39 39 15456 1 . CYS 40 40 15456 1 . VAL 41 41 15456 1 . THR 42 42 15456 1 . HIS 43 43 15456 1 . LEU 44 44 15456 1 . LEU 45 45 15456 1 . GLU 46 46 15456 1 . ARG 47 47 15456 1 . LYS 48 48 15456 1 . VAL 49 49 15456 1 . PRO 50 50 15456 1 . SER 51 51 15456 1 . GLU 52 52 15456 1 . SER 53 53 15456 1 . ARG 54 54 15456 1 . GLN 55 55 15456 1 . ALA 56 56 15456 1 . VAL 57 57 15456 1 . ALA 58 58 15456 1 . GLU 59 59 15456 1 . GLN 60 60 15456 1 . PHE 61 61 15456 1 . ALA 62 62 15456 1 . LYS 63 63 15456 1 . ALA 64 64 15456 1 . LEU 65 65 15456 1 . ALA 66 66 15456 1 . GLN 67 67 15456 1 . SER 68 68 15456 1 . VAL 69 69 15456 1 . LYS 70 70 15456 1 . SER 71 71 15456 1 . ASN 72 72 15456 1 . LEU 73 73 15456 1 . GLU 74 74 15456 1 . HIS 75 75 15456 1 . HIS 76 76 15456 1 . HIS 77 77 15456 1 . HIS 78 78 15456 1 . HIS 79 79 15456 1 . HIS 80 80 15456 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 15456 _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 $protein . 70863 organism . 'Shewanella oneidensis' 'Shewanella oneidensis' . . Bacteria . Shewanella oneidensis . . . . . . . . . . . . . . . . SO_2176 . . . . 15456 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 15456 _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 $protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3 pMGK' . . . . . . . . . . . . . . . pET21 . . . . . . 15456 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NC _Sample.Sf_category sample _Sample.Sf_framecode sample_NC _Sample.Entry_ID 15456 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 protein '[U-100% 13C; U-100% 15N]' . . 1 $protein . . 1 . . mM 0.1 . . . 15456 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 10 . . . 15456 1 3 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 15456 1 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.5 . . . 15456 1 5 DTT 'natural abundance' . . . . . . 10 . . mM 1 . . . 15456 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.002 . . . 15456 1 stop_ save_ save_sample_NC50 _Sample.Sf_category sample _Sample.Sf_framecode sample_NC50 _Sample.Entry_ID 15456 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 protein '[U-100% 13C; U-100% 15N]' . . 1 $protein . . 0.5 . . mM 0.05 . . . 15456 2 2 protein 'natural abundance' . . 1 $protein . . 0.5 . . mM 0.05 . . . 15456 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 10 . . . 15456 2 4 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 15456 2 5 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.5 . . . 15456 2 6 DTT 'natural abundance' . . . . . . 10 . . mM 1 . . . 15456 2 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.002 . . . 15456 2 stop_ save_ save_sample_NC5 _Sample.Sf_category sample _Sample.Sf_framecode sample_NC5 _Sample.Entry_ID 15456 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 protein '[U-5% 13C; U-100% 15N]' . . 1 $protein . . 1 . . mM 0.1 . . . 15456 3 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 10 . . . 15456 3 3 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 15456 3 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.5 . . . 15456 3 5 DTT 'natural abundance' . . . . . . 10 . . mM 1 . . . 15456 3 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.002 . . . 15456 3 stop_ save_ save_sample_NC_in_D2O _Sample.Sf_category sample _Sample.Sf_framecode sample_NC_in_D2O _Sample.Entry_ID 15456 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 protein '[U-100% 13C; U-100% 15N]' . . 1 $protein . . 1 . . mM 0.1 . . . 15456 4 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 10 . . . 15456 4 3 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 15456 4 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.5 . . . 15456 4 5 DTT 'natural abundance' . . . . . . 10 . . mM 1 . . . 15456 4 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.002 . . . 15456 4 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 15456 _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' 0.1 . M 15456 1 pH 5.5 0.1 pH 15456 1 pressure 1 . atm 15456 1 temperature 298 1 K 15456 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15456 _Software.ID 1 _Software.Name NMRPipe _Software.Version linux9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15456 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15456 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15456 _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 . . 15456 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15456 2 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 15456 _Software.ID 3 _Software.Name AutoStruct _Software.Version 2.1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 15456 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15456 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15456 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version 2.15.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15456 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15456 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15456 _Software.ID 5 _Software.Name CNS _Software.Version 1.1 _Software.Details 'water refinement' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15456 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15456 5 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15456 _Software.ID 6 _Software.Name SPARKY _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15456 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15456 6 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 15456 _Software.ID 7 _Software.Name PSVS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 15456 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 15456 7 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 15456 _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' . . 15456 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15456 8 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15456 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15456 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15456 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 750 . . . 15456 1 2 spectrometer_2 Varian INOVA . 600 . . . 15456 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 15456 _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' yes 1 . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15456 1 2 '2D 1H-13C HSQC' yes 2 . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15456 1 3 '3D 1H-15N NOESY' yes 3 . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15456 1 4 '3D 1H-13C NOESY (aliph)' yes 4 . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15456 1 5 '4D 1H-13C NOESY' yes 5 . . . . . . . . . 4 $sample_NC_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15456 1 6 '3D HNCO' yes 6 . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 1 7 '3D HNCACB' yes 7 . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 1 8 '3D CBCA(CO)NH' yes 8 . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 1 9 '3D H(CCO)NH' yes 9 . . . . . . . . . 2 $sample_NC50 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 1 10 '3D C(CO)NH' yes 10 . . . . . . . . . 2 $sample_NC50 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 1 11 '3D HBHA(CO)NH' yes 11 . . . . . . . . . 2 $sample_NC50 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 1 12 '3D HCCH-COSY' yes 12 . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 1 13 '2D 1H-13C HSQC' yes 13 . . . . . . . . . 3 $sample_NC5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15456 1 14 '2D 1H-15N HSQC (15 min)' yes 14 . . . . . . . . . 4 $sample_NC_in_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 1 15 '2D 1H-15N HSQC' yes 15 . . . . . . . . . 2 $sample_NC50 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15456 1 16 '2D 1H-15N HSQC' yes 16 . . . . . . . . . 3 $sample_NC5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15456 1 17 '3D CCH-TOCSY' yes 17 . . . . . . . . . 2 $sample_NC50 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 1 18 '3D 1H-13C NOESY' yes 18 . . . . . . . . . 4 $sample_NC_in_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 1 19 '3D 1H-13C NOESY (arom)' yes 19 . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15456 1 20 '2D 1H-15N HSQC (30 min)' yes 20 . . . . . . . . . 4 $sample_NC_in_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 1 21 '2D 1H-15N HSQC (1 hr)' yes 21 . . . . . . . . . 4 $sample_NC_in_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 1 22 '2D 1H-15N HSQC (24 hr)' yes 22 . . . . . . . . . 4 $sample_NC_in_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15456 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 15456 _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 . . . 1 $entry_citation . . 1 $entry_citation 15456 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 15456 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 15456 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15456 _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 3 '3D 1H-15N NOESY' . . . 15456 1 4 '3D 1H-13C NOESY (aliph)' . . . 15456 1 6 '3D HNCO' . . . 15456 1 7 '3D HNCACB' . . . 15456 1 8 '3D CBCA(CO)NH' . . . 15456 1 9 '3D H(CCO)NH' . . . 15456 1 10 '3D C(CO)NH' . . . 15456 1 11 '3D HBHA(CO)NH' . . . 15456 1 12 '3D HCCH-COSY' . . . 15456 1 17 '3D CCH-TOCSY' . . . 15456 1 19 '3D 1H-13C NOESY (arom)' . . . 15456 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 . . 15456 1 8 $AutoAssign . . 15456 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 2 2 ALA HA H 1 4.14 0.02 . 1 . . . . 2 ALA HA . 15456 1 2 . 1 1 2 2 ALA HB1 H 1 1.51 0.02 . 1 . . . . 2 ALA HB . 15456 1 3 . 1 1 2 2 ALA HB2 H 1 1.51 0.02 . 1 . . . . 2 ALA HB . 15456 1 4 . 1 1 2 2 ALA HB3 H 1 1.51 0.02 . 1 . . . . 2 ALA HB . 15456 1 5 . 1 1 2 2 ALA C C 13 173.8 0.2 . 1 . . . . 2 ALA C . 15456 1 6 . 1 1 2 2 ALA CA C 13 51.8 0.2 . 1 . . . . 2 ALA CA . 15456 1 7 . 1 1 2 2 ALA CB C 13 19.6 0.2 . 1 . . . . 2 ALA CB . 15456 1 8 . 1 1 3 3 ILE H H 1 8.54 0.02 . 1 . . . . 3 ILE H . 15456 1 9 . 1 1 3 3 ILE HA H 1 4.19 0.02 . 1 . . . . 3 ILE HA . 15456 1 10 . 1 1 3 3 ILE HB H 1 1.85 0.02 . 1 . . . . 3 ILE HB . 15456 1 11 . 1 1 3 3 ILE HD11 H 1 0.87 0.02 . 1 . . . . 3 ILE HD1 . 15456 1 12 . 1 1 3 3 ILE HD12 H 1 0.87 0.02 . 1 . . . . 3 ILE HD1 . 15456 1 13 . 1 1 3 3 ILE HD13 H 1 0.87 0.02 . 1 . . . . 3 ILE HD1 . 15456 1 14 . 1 1 3 3 ILE HG12 H 1 1.21 0.02 . 2 . . . . 3 ILE HG12 . 15456 1 15 . 1 1 3 3 ILE HG13 H 1 1.49 0.02 . 2 . . . . 3 ILE HG13 . 15456 1 16 . 1 1 3 3 ILE HG21 H 1 0.92 0.02 . 1 . . . . 3 ILE HG2 . 15456 1 17 . 1 1 3 3 ILE HG22 H 1 0.92 0.02 . 1 . . . . 3 ILE HG2 . 15456 1 18 . 1 1 3 3 ILE HG23 H 1 0.92 0.02 . 1 . . . . 3 ILE HG2 . 15456 1 19 . 1 1 3 3 ILE C C 13 176.0 0.2 . 1 . . . . 3 ILE C . 15456 1 20 . 1 1 3 3 ILE CA C 13 61.3 0.2 . 1 . . . . 3 ILE CA . 15456 1 21 . 1 1 3 3 ILE CB C 13 38.8 0.2 . 1 . . . . 3 ILE CB . 15456 1 22 . 1 1 3 3 ILE CD1 C 13 13.0 0.2 . 1 . . . . 3 ILE CD1 . 15456 1 23 . 1 1 3 3 ILE CG1 C 13 27.4 0.2 . 1 . . . . 3 ILE CG1 . 15456 1 24 . 1 1 3 3 ILE CG2 C 13 17.5 0.2 . 1 . . . . 3 ILE CG2 . 15456 1 25 . 1 1 3 3 ILE N N 15 120.5 0.2 . 1 . . . . 3 ILE N . 15456 1 26 . 1 1 4 4 GLN H H 1 8.57 0.02 . 1 . . . . 4 GLN H . 15456 1 27 . 1 1 4 4 GLN HA H 1 4.40 0.02 . 1 . . . . 4 GLN HA . 15456 1 28 . 1 1 4 4 GLN HB2 H 1 2.01 0.02 . 2 . . . . 4 GLN HB2 . 15456 1 29 . 1 1 4 4 GLN HB3 H 1 2.09 0.02 . 2 . . . . 4 GLN HB3 . 15456 1 30 . 1 1 4 4 GLN HE21 H 1 7.53 0.02 . 1 . . . . 4 GLN HE21 . 15456 1 31 . 1 1 4 4 GLN HE22 H 1 6.90 0.02 . 1 . . . . 4 GLN HE22 . 15456 1 32 . 1 1 4 4 GLN HG2 H 1 2.39 0.02 . 2 . . . . 4 GLN HG2 . 15456 1 33 . 1 1 4 4 GLN HG3 H 1 2.39 0.02 . 2 . . . . 4 GLN HG3 . 15456 1 34 . 1 1 4 4 GLN C C 13 175.7 0.2 . 1 . . . . 4 GLN C . 15456 1 35 . 1 1 4 4 GLN CA C 13 55.8 0.2 . 1 . . . . 4 GLN CA . 15456 1 36 . 1 1 4 4 GLN CB C 13 29.6 0.2 . 1 . . . . 4 GLN CB . 15456 1 37 . 1 1 4 4 GLN CD C 13 180.5 0.2 . 1 . . . . 4 GLN CD . 15456 1 38 . 1 1 4 4 GLN CG C 13 33.7 0.2 . 1 . . . . 4 GLN CG . 15456 1 39 . 1 1 4 4 GLN N N 15 125.1 0.2 . 1 . . . . 4 GLN N . 15456 1 40 . 1 1 4 4 GLN NE2 N 15 112.5 0.2 . 1 . . . . 4 GLN NE2 . 15456 1 41 . 1 1 5 5 SER H H 1 8.44 0.02 . 1 . . . . 5 SER H . 15456 1 42 . 1 1 5 5 SER HA H 1 4.42 0.02 . 1 . . . . 5 SER HA . 15456 1 43 . 1 1 5 5 SER HB2 H 1 3.81 0.02 . 2 . . . . 5 SER HB2 . 15456 1 44 . 1 1 5 5 SER HB3 H 1 3.88 0.02 . 2 . . . . 5 SER HB3 . 15456 1 45 . 1 1 5 5 SER C C 13 174.3 0.2 . 1 . . . . 5 SER C . 15456 1 46 . 1 1 5 5 SER CA C 13 58.2 0.2 . 1 . . . . 5 SER CA . 15456 1 47 . 1 1 5 5 SER CB C 13 64.0 0.2 . 1 . . . . 5 SER CB . 15456 1 48 . 1 1 5 5 SER N N 15 118.1 0.2 . 1 . . . . 5 SER N . 15456 1 49 . 1 1 6 6 LYS H H 1 8.32 0.02 . 1 . . . . 6 LYS H . 15456 1 50 . 1 1 6 6 LYS HA H 1 4.11 0.02 . 1 . . . . 6 LYS HA . 15456 1 51 . 1 1 6 6 LYS HB2 H 1 1.53 0.02 . 2 . . . . 6 LYS HB2 . 15456 1 52 . 1 1 6 6 LYS HB3 H 1 1.53 0.02 . 2 . . . . 6 LYS HB3 . 15456 1 53 . 1 1 6 6 LYS HD2 H 1 1.58 0.02 . 2 . . . . 6 LYS HD2 . 15456 1 54 . 1 1 6 6 LYS HD3 H 1 1.58 0.02 . 2 . . . . 6 LYS HD3 . 15456 1 55 . 1 1 6 6 LYS HE2 H 1 2.92 0.02 . 2 . . . . 6 LYS HE2 . 15456 1 56 . 1 1 6 6 LYS HE3 H 1 2.92 0.02 . 2 . . . . 6 LYS HE3 . 15456 1 57 . 1 1 6 6 LYS HG2 H 1 1.03 0.02 . 2 . . . . 6 LYS HG2 . 15456 1 58 . 1 1 6 6 LYS HG3 H 1 1.15 0.02 . 2 . . . . 6 LYS HG3 . 15456 1 59 . 1 1 6 6 LYS C C 13 176.0 0.2 . 1 . . . . 6 LYS C . 15456 1 60 . 1 1 6 6 LYS CA C 13 57.2 0.2 . 1 . . . . 6 LYS CA . 15456 1 61 . 1 1 6 6 LYS CB C 13 33.1 0.2 . 1 . . . . 6 LYS CB . 15456 1 62 . 1 1 6 6 LYS CD C 13 29.2 0.2 . 1 . . . . 6 LYS CD . 15456 1 63 . 1 1 6 6 LYS CE C 13 42.1 0.2 . 1 . . . . 6 LYS CE . 15456 1 64 . 1 1 6 6 LYS CG C 13 24.6 0.2 . 1 . . . . 6 LYS CG . 15456 1 65 . 1 1 6 6 LYS N N 15 123.6 0.2 . 1 . . . . 6 LYS N . 15456 1 66 . 1 1 7 7 TYR H H 1 8.00 0.02 . 1 . . . . 7 TYR H . 15456 1 67 . 1 1 7 7 TYR HA H 1 4.80 0.02 . 1 . . . . 7 TYR HA . 15456 1 68 . 1 1 7 7 TYR HB2 H 1 2.64 0.02 . 2 . . . . 7 TYR HB2 . 15456 1 69 . 1 1 7 7 TYR HB3 H 1 3.02 0.02 . 2 . . . . 7 TYR HB3 . 15456 1 70 . 1 1 7 7 TYR HD1 H 1 7.08 0.02 . 3 . . . . 7 TYR HD1 . 15456 1 71 . 1 1 7 7 TYR HD2 H 1 7.08 0.02 . 3 . . . . 7 TYR HD2 . 15456 1 72 . 1 1 7 7 TYR HE1 H 1 6.77 0.02 . 3 . . . . 7 TYR HE1 . 15456 1 73 . 1 1 7 7 TYR HE2 H 1 6.77 0.02 . 3 . . . . 7 TYR HE2 . 15456 1 74 . 1 1 7 7 TYR C C 13 175.8 0.2 . 1 . . . . 7 TYR C . 15456 1 75 . 1 1 7 7 TYR CA C 13 57.0 0.2 . 1 . . . . 7 TYR CA . 15456 1 76 . 1 1 7 7 TYR CB C 13 39.9 0.2 . 1 . . . . 7 TYR CB . 15456 1 77 . 1 1 7 7 TYR CD1 C 13 133.6 0.02 . 3 . . . . 7 TYR CD1 . 15456 1 78 . 1 1 7 7 TYR CD2 C 13 133.6 0.02 . 3 . . . . 7 TYR CD2 . 15456 1 79 . 1 1 7 7 TYR CE1 C 13 118.3 0.02 . 3 . . . . 7 TYR CE1 . 15456 1 80 . 1 1 7 7 TYR CE2 C 13 118.3 0.02 . 3 . . . . 7 TYR CE2 . 15456 1 81 . 1 1 7 7 TYR N N 15 118.9 0.2 . 1 . . . . 7 TYR N . 15456 1 82 . 1 1 8 8 SER H H 1 8.77 0.02 . 1 . . . . 8 SER H . 15456 1 83 . 1 1 8 8 SER HA H 1 4.51 0.02 . 1 . . . . 8 SER HA . 15456 1 84 . 1 1 8 8 SER HB2 H 1 3.99 0.02 . 2 . . . . 8 SER HB2 . 15456 1 85 . 1 1 8 8 SER HB3 H 1 4.22 0.02 . 2 . . . . 8 SER HB3 . 15456 1 86 . 1 1 8 8 SER C C 13 175.0 0.2 . 1 . . . . 8 SER C . 15456 1 87 . 1 1 8 8 SER CA C 13 57.5 0.2 . 1 . . . . 8 SER CA . 15456 1 88 . 1 1 8 8 SER CB C 13 64.7 0.2 . 1 . . . . 8 SER CB . 15456 1 89 . 1 1 8 8 SER N N 15 118.6 0.2 . 1 . . . . 8 SER N . 15456 1 90 . 1 1 9 9 ASN H H 1 8.91 0.02 . 1 . . . . 9 ASN H . 15456 1 91 . 1 1 9 9 ASN HA H 1 4.54 0.02 . 1 . . . . 9 ASN HA . 15456 1 92 . 1 1 9 9 ASN HB2 H 1 2.88 0.02 . 2 . . . . 9 ASN HB2 . 15456 1 93 . 1 1 9 9 ASN HB3 H 1 2.88 0.02 . 2 . . . . 9 ASN HB3 . 15456 1 94 . 1 1 9 9 ASN HD21 H 1 7.73 0.02 . 1 . . . . 9 ASN HD21 . 15456 1 95 . 1 1 9 9 ASN HD22 H 1 6.96 0.02 . 1 . . . . 9 ASN HD22 . 15456 1 96 . 1 1 9 9 ASN C C 13 177.2 0.2 . 1 . . . . 9 ASN C . 15456 1 97 . 1 1 9 9 ASN CA C 13 55.9 0.2 . 1 . . . . 9 ASN CA . 15456 1 98 . 1 1 9 9 ASN CB C 13 38.2 0.2 . 1 . . . . 9 ASN CB . 15456 1 99 . 1 1 9 9 ASN CG C 13 176.5 0.2 . 1 . . . . 9 ASN CG . 15456 1 100 . 1 1 9 9 ASN N N 15 121.4 0.2 . 1 . . . . 9 ASN N . 15456 1 101 . 1 1 9 9 ASN ND2 N 15 113.3 0.2 . 1 . . . . 9 ASN ND2 . 15456 1 102 . 1 1 10 10 THR H H 1 8.18 0.02 . 1 . . . . 10 THR H . 15456 1 103 . 1 1 10 10 THR HA H 1 4.07 0.02 . 1 . . . . 10 THR HA . 15456 1 104 . 1 1 10 10 THR HB H 1 4.16 0.02 . 1 . . . . 10 THR HB . 15456 1 105 . 1 1 10 10 THR HG21 H 1 1.27 0.02 . 1 . . . . 10 THR HG2 . 15456 1 106 . 1 1 10 10 THR HG22 H 1 1.27 0.02 . 1 . . . . 10 THR HG2 . 15456 1 107 . 1 1 10 10 THR HG23 H 1 1.27 0.02 . 1 . . . . 10 THR HG2 . 15456 1 108 . 1 1 10 10 THR C C 13 176.6 0.2 . 1 . . . . 10 THR C . 15456 1 109 . 1 1 10 10 THR CA C 13 65.3 0.2 . 1 . . . . 10 THR CA . 15456 1 110 . 1 1 10 10 THR CB C 13 68.8 0.2 . 1 . . . . 10 THR CB . 15456 1 111 . 1 1 10 10 THR CG2 C 13 21.8 0.2 . 1 . . . . 10 THR CG2 . 15456 1 112 . 1 1 10 10 THR N N 15 113.5 0.2 . 1 . . . . 10 THR N . 15456 1 113 . 1 1 11 11 GLN H H 1 7.95 0.02 . 1 . . . . 11 GLN H . 15456 1 114 . 1 1 11 11 GLN HA H 1 4.16 0.02 . 1 . . . . 11 GLN HA . 15456 1 115 . 1 1 11 11 GLN HB2 H 1 2.11 0.02 . 2 . . . . 11 GLN HB2 . 15456 1 116 . 1 1 11 11 GLN HB3 H 1 2.34 0.02 . 2 . . . . 11 GLN HB3 . 15456 1 117 . 1 1 11 11 GLN HE21 H 1 7.66 0.02 . 1 . . . . 11 GLN HE21 . 15456 1 118 . 1 1 11 11 GLN HE22 H 1 7.07 0.02 . 1 . . . . 11 GLN HE22 . 15456 1 119 . 1 1 11 11 GLN HG2 H 1 2.38 0.02 . 2 . . . . 11 GLN HG2 . 15456 1 120 . 1 1 11 11 GLN HG3 H 1 2.48 0.02 . 2 . . . . 11 GLN HG3 . 15456 1 121 . 1 1 11 11 GLN C C 13 178.4 0.2 . 1 . . . . 11 GLN C . 15456 1 122 . 1 1 11 11 GLN CA C 13 59.0 0.2 . 1 . . . . 11 GLN CA . 15456 1 123 . 1 1 11 11 GLN CB C 13 29.2 0.2 . 1 . . . . 11 GLN CB . 15456 1 124 . 1 1 11 11 GLN CD C 13 179.8 0.2 . 1 . . . . 11 GLN CD . 15456 1 125 . 1 1 11 11 GLN CG C 13 34.7 0.2 . 1 . . . . 11 GLN CG . 15456 1 126 . 1 1 11 11 GLN N N 15 122.5 0.2 . 1 . . . . 11 GLN N . 15456 1 127 . 1 1 11 11 GLN NE2 N 15 111.7 0.2 . 1 . . . . 11 GLN NE2 . 15456 1 128 . 1 1 12 12 VAL H H 1 7.85 0.02 . 1 . . . . 12 VAL H . 15456 1 129 . 1 1 12 12 VAL HA H 1 3.54 0.02 . 1 . . . . 12 VAL HA . 15456 1 130 . 1 1 12 12 VAL HB H 1 2.16 0.02 . 1 . . . . 12 VAL HB . 15456 1 131 . 1 1 12 12 VAL HG11 H 1 0.90 0.02 . 1 . . . . 12 VAL HG1 . 15456 1 132 . 1 1 12 12 VAL HG12 H 1 0.90 0.02 . 1 . . . . 12 VAL HG1 . 15456 1 133 . 1 1 12 12 VAL HG13 H 1 0.90 0.02 . 1 . . . . 12 VAL HG1 . 15456 1 134 . 1 1 12 12 VAL HG21 H 1 1.01 0.02 . 1 . . . . 12 VAL HG2 . 15456 1 135 . 1 1 12 12 VAL HG22 H 1 1.01 0.02 . 1 . . . . 12 VAL HG2 . 15456 1 136 . 1 1 12 12 VAL HG23 H 1 1.01 0.02 . 1 . . . . 12 VAL HG2 . 15456 1 137 . 1 1 12 12 VAL C C 13 177.4 0.2 . 1 . . . . 12 VAL C . 15456 1 138 . 1 1 12 12 VAL CA C 13 66.4 0.2 . 1 . . . . 12 VAL CA . 15456 1 139 . 1 1 12 12 VAL CB C 13 32.3 0.2 . 1 . . . . 12 VAL CB . 15456 1 140 . 1 1 12 12 VAL CG1 C 13 21.2 0.02 . 1 . . . . 12 VAL CG1 . 15456 1 141 . 1 1 12 12 VAL CG2 C 13 22.8 0.02 . 1 . . . . 12 VAL CG2 . 15456 1 142 . 1 1 12 12 VAL N N 15 119.0 0.2 . 1 . . . . 12 VAL N . 15456 1 143 . 1 1 13 13 GLU H H 1 8.55 0.02 . 1 . . . . 13 GLU H . 15456 1 144 . 1 1 13 13 GLU HA H 1 3.91 0.02 . 1 . . . . 13 GLU HA . 15456 1 145 . 1 1 13 13 GLU HB2 H 1 2.06 0.02 . 2 . . . . 13 GLU HB2 . 15456 1 146 . 1 1 13 13 GLU HB3 H 1 2.06 0.02 . 2 . . . . 13 GLU HB3 . 15456 1 147 . 1 1 13 13 GLU HG2 H 1 2.34 0.02 . 2 . . . . 13 GLU HG2 . 15456 1 148 . 1 1 13 13 GLU HG3 H 1 2.41 0.02 . 2 . . . . 13 GLU HG3 . 15456 1 149 . 1 1 13 13 GLU C C 13 179.5 0.2 . 1 . . . . 13 GLU C . 15456 1 150 . 1 1 13 13 GLU CA C 13 59.7 0.2 . 1 . . . . 13 GLU CA . 15456 1 151 . 1 1 13 13 GLU CB C 13 29.1 0.2 . 1 . . . . 13 GLU CB . 15456 1 152 . 1 1 13 13 GLU CG C 13 36.2 0.2 . 1 . . . . 13 GLU CG . 15456 1 153 . 1 1 13 13 GLU N N 15 118.3 0.2 . 1 . . . . 13 GLU N . 15456 1 154 . 1 1 14 14 SER H H 1 8.08 0.02 . 1 . . . . 14 SER H . 15456 1 155 . 1 1 14 14 SER HA H 1 4.26 0.02 . 1 . . . . 14 SER HA . 15456 1 156 . 1 1 14 14 SER HB2 H 1 3.98 0.02 . 2 . . . . 14 SER HB2 . 15456 1 157 . 1 1 14 14 SER HB3 H 1 3.98 0.02 . 2 . . . . 14 SER HB3 . 15456 1 158 . 1 1 14 14 SER C C 13 176.2 0.2 . 1 . . . . 14 SER C . 15456 1 159 . 1 1 14 14 SER CA C 13 61.7 0.2 . 1 . . . . 14 SER CA . 15456 1 160 . 1 1 14 14 SER CB C 13 62.8 0.2 . 1 . . . . 14 SER CB . 15456 1 161 . 1 1 14 14 SER N N 15 114.6 0.2 . 1 . . . . 14 SER N . 15456 1 162 . 1 1 15 15 LEU H H 1 7.11 0.02 . 1 . . . . 15 LEU H . 15456 1 163 . 1 1 15 15 LEU HA H 1 3.69 0.02 . 1 . . . . 15 LEU HA . 15456 1 164 . 1 1 15 15 LEU HB2 H 1 1.44 0.02 . 2 . . . . 15 LEU HB2 . 15456 1 165 . 1 1 15 15 LEU HB3 H 1 1.55 0.02 . 2 . . . . 15 LEU HB3 . 15456 1 166 . 1 1 15 15 LEU HD11 H 1 0.56 0.02 . 1 . . . . 15 LEU HD1 . 15456 1 167 . 1 1 15 15 LEU HD12 H 1 0.56 0.02 . 1 . . . . 15 LEU HD1 . 15456 1 168 . 1 1 15 15 LEU HD13 H 1 0.56 0.02 . 1 . . . . 15 LEU HD1 . 15456 1 169 . 1 1 15 15 LEU HD21 H 1 0.51 0.02 . 1 . . . . 15 LEU HD2 . 15456 1 170 . 1 1 15 15 LEU HD22 H 1 0.51 0.02 . 1 . . . . 15 LEU HD2 . 15456 1 171 . 1 1 15 15 LEU HD23 H 1 0.51 0.02 . 1 . . . . 15 LEU HD2 . 15456 1 172 . 1 1 15 15 LEU HG H 1 1.39 0.02 . 1 . . . . 15 LEU HG . 15456 1 173 . 1 1 15 15 LEU C C 13 177.8 0.2 . 1 . . . . 15 LEU C . 15456 1 174 . 1 1 15 15 LEU CA C 13 57.7 0.2 . 1 . . . . 15 LEU CA . 15456 1 175 . 1 1 15 15 LEU CB C 13 42.3 0.2 . 1 . . . . 15 LEU CB . 15456 1 176 . 1 1 15 15 LEU CD1 C 13 24.3 0.02 . 1 . . . . 15 LEU CD1 . 15456 1 177 . 1 1 15 15 LEU CD2 C 13 24.8 0.02 . 1 . . . . 15 LEU CD2 . 15456 1 178 . 1 1 15 15 LEU CG C 13 26.7 0.2 . 1 . . . . 15 LEU CG . 15456 1 179 . 1 1 15 15 LEU N N 15 122.2 0.2 . 1 . . . . 15 LEU N . 15456 1 180 . 1 1 16 16 ILE H H 1 8.03 0.02 . 1 . . . . 16 ILE H . 15456 1 181 . 1 1 16 16 ILE HA H 1 3.22 0.02 . 1 . . . . 16 ILE HA . 15456 1 182 . 1 1 16 16 ILE HB H 1 1.75 0.02 . 1 . . . . 16 ILE HB . 15456 1 183 . 1 1 16 16 ILE HD11 H 1 0.81 0.02 . 1 . . . . 16 ILE HD1 . 15456 1 184 . 1 1 16 16 ILE HD12 H 1 0.81 0.02 . 1 . . . . 16 ILE HD1 . 15456 1 185 . 1 1 16 16 ILE HD13 H 1 0.81 0.02 . 1 . . . . 16 ILE HD1 . 15456 1 186 . 1 1 16 16 ILE HG12 H 1 1.10 0.02 . 2 . . . . 16 ILE HG12 . 15456 1 187 . 1 1 16 16 ILE HG13 H 1 1.78 0.02 . 2 . . . . 16 ILE HG13 . 15456 1 188 . 1 1 16 16 ILE HG21 H 1 0.81 0.02 . 1 . . . . 16 ILE HG2 . 15456 1 189 . 1 1 16 16 ILE HG22 H 1 0.81 0.02 . 1 . . . . 16 ILE HG2 . 15456 1 190 . 1 1 16 16 ILE HG23 H 1 0.81 0.02 . 1 . . . . 16 ILE HG2 . 15456 1 191 . 1 1 16 16 ILE C C 13 177.2 0.2 . 1 . . . . 16 ILE C . 15456 1 192 . 1 1 16 16 ILE CA C 13 66.0 0.2 . 1 . . . . 16 ILE CA . 15456 1 193 . 1 1 16 16 ILE CB C 13 39.1 0.2 . 1 . . . . 16 ILE CB . 15456 1 194 . 1 1 16 16 ILE CD1 C 13 16.6 0.2 . 1 . . . . 16 ILE CD1 . 15456 1 195 . 1 1 16 16 ILE CG1 C 13 29.2 0.2 . 1 . . . . 16 ILE CG1 . 15456 1 196 . 1 1 16 16 ILE CG2 C 13 16.6 0.2 . 1 . . . . 16 ILE CG2 . 15456 1 197 . 1 1 16 16 ILE N N 15 117.9 0.2 . 1 . . . . 16 ILE N . 15456 1 198 . 1 1 17 17 ALA H H 1 7.96 0.02 . 1 . . . . 17 ALA H . 15456 1 199 . 1 1 17 17 ALA HA H 1 3.93 0.02 . 1 . . . . 17 ALA HA . 15456 1 200 . 1 1 17 17 ALA HB1 H 1 1.48 0.02 . 1 . . . . 17 ALA HB . 15456 1 201 . 1 1 17 17 ALA HB2 H 1 1.48 0.02 . 1 . . . . 17 ALA HB . 15456 1 202 . 1 1 17 17 ALA HB3 H 1 1.48 0.02 . 1 . . . . 17 ALA HB . 15456 1 203 . 1 1 17 17 ALA C C 13 180.6 0.2 . 1 . . . . 17 ALA C . 15456 1 204 . 1 1 17 17 ALA CA C 13 55.4 0.2 . 1 . . . . 17 ALA CA . 15456 1 205 . 1 1 17 17 ALA CB C 13 18.0 0.2 . 1 . . . . 17 ALA CB . 15456 1 206 . 1 1 17 17 ALA N N 15 118.3 0.2 . 1 . . . . 17 ALA N . 15456 1 207 . 1 1 18 18 GLU H H 1 7.63 0.02 . 1 . . . . 18 GLU H . 15456 1 208 . 1 1 18 18 GLU HA H 1 4.03 0.02 . 1 . . . . 18 GLU HA . 15456 1 209 . 1 1 18 18 GLU HB2 H 1 2.09 0.02 . 2 . . . . 18 GLU HB2 . 15456 1 210 . 1 1 18 18 GLU HB3 H 1 2.14 0.02 . 2 . . . . 18 GLU HB3 . 15456 1 211 . 1 1 18 18 GLU HG2 H 1 2.34 0.02 . 2 . . . . 18 GLU HG2 . 15456 1 212 . 1 1 18 18 GLU HG3 H 1 2.60 0.02 . 2 . . . . 18 GLU HG3 . 15456 1 213 . 1 1 18 18 GLU C C 13 179.4 0.2 . 1 . . . . 18 GLU C . 15456 1 214 . 1 1 18 18 GLU CA C 13 59.8 0.2 . 1 . . . . 18 GLU CA . 15456 1 215 . 1 1 18 18 GLU CB C 13 30.3 0.2 . 1 . . . . 18 GLU CB . 15456 1 216 . 1 1 18 18 GLU CG C 13 37.3 0.2 . 1 . . . . 18 GLU CG . 15456 1 217 . 1 1 18 18 GLU N N 15 116.3 0.2 . 1 . . . . 18 GLU N . 15456 1 218 . 1 1 19 19 ILE H H 1 8.11 0.02 . 1 . . . . 19 ILE H . 15456 1 219 . 1 1 19 19 ILE HA H 1 3.59 0.02 . 1 . . . . 19 ILE HA . 15456 1 220 . 1 1 19 19 ILE HB H 1 2.03 0.02 . 1 . . . . 19 ILE HB . 15456 1 221 . 1 1 19 19 ILE HD11 H 1 0.66 0.02 . 1 . . . . 19 ILE HD1 . 15456 1 222 . 1 1 19 19 ILE HD12 H 1 0.66 0.02 . 1 . . . . 19 ILE HD1 . 15456 1 223 . 1 1 19 19 ILE HD13 H 1 0.66 0.02 . 1 . . . . 19 ILE HD1 . 15456 1 224 . 1 1 19 19 ILE HG12 H 1 0.78 0.02 . 2 . . . . 19 ILE HG12 . 15456 1 225 . 1 1 19 19 ILE HG13 H 1 2.03 0.02 . 2 . . . . 19 ILE HG13 . 15456 1 226 . 1 1 19 19 ILE HG21 H 1 0.89 0.02 . 1 . . . . 19 ILE HG2 . 15456 1 227 . 1 1 19 19 ILE HG22 H 1 0.89 0.02 . 1 . . . . 19 ILE HG2 . 15456 1 228 . 1 1 19 19 ILE HG23 H 1 0.89 0.02 . 1 . . . . 19 ILE HG2 . 15456 1 229 . 1 1 19 19 ILE C C 13 177.8 0.2 . 1 . . . . 19 ILE C . 15456 1 230 . 1 1 19 19 ILE CA C 13 66.5 0.2 . 1 . . . . 19 ILE CA . 15456 1 231 . 1 1 19 19 ILE CB C 13 37.5 0.2 . 1 . . . . 19 ILE CB . 15456 1 232 . 1 1 19 19 ILE CD1 C 13 13.6 0.2 . 1 . . . . 19 ILE CD1 . 15456 1 233 . 1 1 19 19 ILE CG1 C 13 29.5 0.2 . 1 . . . . 19 ILE CG1 . 15456 1 234 . 1 1 19 19 ILE CG2 C 13 18.7 0.2 . 1 . . . . 19 ILE CG2 . 15456 1 235 . 1 1 19 19 ILE N N 15 121.1 0.2 . 1 . . . . 19 ILE N . 15456 1 236 . 1 1 20 20 LEU H H 1 8.48 0.02 . 1 . . . . 20 LEU H . 15456 1 237 . 1 1 20 20 LEU HA H 1 4.02 0.02 . 1 . . . . 20 LEU HA . 15456 1 238 . 1 1 20 20 LEU HB2 H 1 1.44 0.02 . 2 . . . . 20 LEU HB2 . 15456 1 239 . 1 1 20 20 LEU HB3 H 1 1.93 0.02 . 2 . . . . 20 LEU HB3 . 15456 1 240 . 1 1 20 20 LEU HD11 H 1 0.51 0.02 . 1 . . . . 20 LEU HD1 . 15456 1 241 . 1 1 20 20 LEU HD12 H 1 0.51 0.02 . 1 . . . . 20 LEU HD1 . 15456 1 242 . 1 1 20 20 LEU HD13 H 1 0.51 0.02 . 1 . . . . 20 LEU HD1 . 15456 1 243 . 1 1 20 20 LEU HD21 H 1 0.77 0.02 . 1 . . . . 20 LEU HD2 . 15456 1 244 . 1 1 20 20 LEU HD22 H 1 0.77 0.02 . 1 . . . . 20 LEU HD2 . 15456 1 245 . 1 1 20 20 LEU HD23 H 1 0.77 0.02 . 1 . . . . 20 LEU HD2 . 15456 1 246 . 1 1 20 20 LEU HG H 1 2.03 0.02 . 1 . . . . 20 LEU HG . 15456 1 247 . 1 1 20 20 LEU C C 13 180.5 0.2 . 1 . . . . 20 LEU C . 15456 1 248 . 1 1 20 20 LEU CA C 13 58.6 0.2 . 1 . . . . 20 LEU CA . 15456 1 249 . 1 1 20 20 LEU CB C 13 40.4 0.2 . 1 . . . . 20 LEU CB . 15456 1 250 . 1 1 20 20 LEU CD1 C 13 25.8 0.02 . 1 . . . . 20 LEU CD1 . 15456 1 251 . 1 1 20 20 LEU CD2 C 13 22.3 0.02 . 1 . . . . 20 LEU CD2 . 15456 1 252 . 1 1 20 20 LEU CG C 13 26.3 0.2 . 1 . . . . 20 LEU CG . 15456 1 253 . 1 1 20 20 LEU N N 15 118.3 0.2 . 1 . . . . 20 LEU N . 15456 1 254 . 1 1 21 21 VAL H H 1 7.81 0.02 . 1 . . . . 21 VAL H . 15456 1 255 . 1 1 21 21 VAL HA H 1 3.77 0.02 . 1 . . . . 21 VAL HA . 15456 1 256 . 1 1 21 21 VAL HB H 1 2.27 0.02 . 1 . . . . 21 VAL HB . 15456 1 257 . 1 1 21 21 VAL HG11 H 1 1.00 0.02 . 2 . . . . 21 VAL HG1 . 15456 1 258 . 1 1 21 21 VAL HG12 H 1 1.00 0.02 . 2 . . . . 21 VAL HG1 . 15456 1 259 . 1 1 21 21 VAL HG13 H 1 1.00 0.02 . 2 . . . . 21 VAL HG1 . 15456 1 260 . 1 1 21 21 VAL HG21 H 1 1.13 0.02 . 2 . . . . 21 VAL HG2 . 15456 1 261 . 1 1 21 21 VAL HG22 H 1 1.13 0.02 . 2 . . . . 21 VAL HG2 . 15456 1 262 . 1 1 21 21 VAL HG23 H 1 1.13 0.02 . 2 . . . . 21 VAL HG2 . 15456 1 263 . 1 1 21 21 VAL C C 13 178.2 0.2 . 1 . . . . 21 VAL C . 15456 1 264 . 1 1 21 21 VAL CA C 13 66.8 0.2 . 1 . . . . 21 VAL CA . 15456 1 265 . 1 1 21 21 VAL CB C 13 31.6 0.2 . 1 . . . . 21 VAL CB . 15456 1 266 . 1 1 21 21 VAL CG1 C 13 21.6 0.02 . 1 . . . . 21 VAL CG1 . 15456 1 267 . 1 1 21 21 VAL CG2 C 13 23.6 0.02 . 1 . . . . 21 VAL CG2 . 15456 1 268 . 1 1 21 21 VAL N N 15 119.7 0.2 . 1 . . . . 21 VAL N . 15456 1 269 . 1 1 22 22 VAL H H 1 7.53 0.02 . 1 . . . . 22 VAL H . 15456 1 270 . 1 1 22 22 VAL HA H 1 3.61 0.02 . 1 . . . . 22 VAL HA . 15456 1 271 . 1 1 22 22 VAL HB H 1 2.49 0.02 . 1 . . . . 22 VAL HB . 15456 1 272 . 1 1 22 22 VAL HG11 H 1 0.93 0.02 . 1 . . . . 22 VAL HG1 . 15456 1 273 . 1 1 22 22 VAL HG12 H 1 0.93 0.02 . 1 . . . . 22 VAL HG1 . 15456 1 274 . 1 1 22 22 VAL HG13 H 1 0.93 0.02 . 1 . . . . 22 VAL HG1 . 15456 1 275 . 1 1 22 22 VAL HG21 H 1 1.15 0.02 . 1 . . . . 22 VAL HG2 . 15456 1 276 . 1 1 22 22 VAL HG22 H 1 1.15 0.02 . 1 . . . . 22 VAL HG2 . 15456 1 277 . 1 1 22 22 VAL HG23 H 1 1.15 0.02 . 1 . . . . 22 VAL HG2 . 15456 1 278 . 1 1 22 22 VAL C C 13 178.5 0.2 . 1 . . . . 22 VAL C . 15456 1 279 . 1 1 22 22 VAL CA C 13 67.3 0.2 . 1 . . . . 22 VAL CA . 15456 1 280 . 1 1 22 22 VAL CB C 13 31.5 0.2 . 1 . . . . 22 VAL CB . 15456 1 281 . 1 1 22 22 VAL CG1 C 13 22.5 0.02 . 1 . . . . 22 VAL CG1 . 15456 1 282 . 1 1 22 22 VAL CG2 C 13 22.9 0.02 . 1 . . . . 22 VAL CG2 . 15456 1 283 . 1 1 22 22 VAL N N 15 121.4 0.2 . 1 . . . . 22 VAL N . 15456 1 284 . 1 1 23 23 LEU H H 1 7.61 0.02 . 1 . . . . 23 LEU H . 15456 1 285 . 1 1 23 23 LEU HA H 1 3.88 0.02 . 1 . . . . 23 LEU HA . 15456 1 286 . 1 1 23 23 LEU HB2 H 1 1.59 0.02 . 2 . . . . 23 LEU HB2 . 15456 1 287 . 1 1 23 23 LEU HB3 H 1 2.09 0.02 . 2 . . . . 23 LEU HB3 . 15456 1 288 . 1 1 23 23 LEU HD11 H 1 0.94 0.02 . 1 . . . . 23 LEU HD1 . 15456 1 289 . 1 1 23 23 LEU HD12 H 1 0.94 0.02 . 1 . . . . 23 LEU HD1 . 15456 1 290 . 1 1 23 23 LEU HD13 H 1 0.94 0.02 . 1 . . . . 23 LEU HD1 . 15456 1 291 . 1 1 23 23 LEU HD21 H 1 0.85 0.02 . 1 . . . . 23 LEU HD2 . 15456 1 292 . 1 1 23 23 LEU HD22 H 1 0.85 0.02 . 1 . . . . 23 LEU HD2 . 15456 1 293 . 1 1 23 23 LEU HD23 H 1 0.85 0.02 . 1 . . . . 23 LEU HD2 . 15456 1 294 . 1 1 23 23 LEU HG H 1 1.98 0.02 . 1 . . . . 23 LEU HG . 15456 1 295 . 1 1 23 23 LEU C C 13 179.7 0.2 . 1 . . . . 23 LEU C . 15456 1 296 . 1 1 23 23 LEU CA C 13 58.4 0.2 . 1 . . . . 23 LEU CA . 15456 1 297 . 1 1 23 23 LEU CB C 13 40.9 0.2 . 1 . . . . 23 LEU CB . 15456 1 298 . 1 1 23 23 LEU CD1 C 13 26.1 0.02 . 1 . . . . 23 LEU CD1 . 15456 1 299 . 1 1 23 23 LEU CD2 C 13 22.5 0.02 . 1 . . . . 23 LEU CD2 . 15456 1 300 . 1 1 23 23 LEU CG C 13 26.6 0.2 . 1 . . . . 23 LEU CG . 15456 1 301 . 1 1 23 23 LEU N N 15 116.8 0.2 . 1 . . . . 23 LEU N . 15456 1 302 . 1 1 24 24 GLU H H 1 8.16 0.02 . 1 . . . . 24 GLU H . 15456 1 303 . 1 1 24 24 GLU HA H 1 4.17 0.02 . 1 . . . . 24 GLU HA . 15456 1 304 . 1 1 24 24 GLU HB2 H 1 2.13 0.02 . 2 . . . . 24 GLU HB2 . 15456 1 305 . 1 1 24 24 GLU HB3 H 1 2.16 0.02 . 2 . . . . 24 GLU HB3 . 15456 1 306 . 1 1 24 24 GLU HG2 H 1 2.31 0.02 . 2 . . . . 24 GLU HG2 . 15456 1 307 . 1 1 24 24 GLU HG3 H 1 2.39 0.02 . 2 . . . . 24 GLU HG3 . 15456 1 308 . 1 1 24 24 GLU C C 13 180.9 0.2 . 1 . . . . 24 GLU C . 15456 1 309 . 1 1 24 24 GLU CA C 13 59.0 0.2 . 1 . . . . 24 GLU CA . 15456 1 310 . 1 1 24 24 GLU CB C 13 29.7 0.2 . 1 . . . . 24 GLU CB . 15456 1 311 . 1 1 24 24 GLU CG C 13 36.0 0.2 . 1 . . . . 24 GLU CG . 15456 1 312 . 1 1 24 24 GLU N N 15 119.2 0.2 . 1 . . . . 24 GLU N . 15456 1 313 . 1 1 25 25 LYS H H 1 8.98 0.02 . 1 . . . . 25 LYS H . 15456 1 314 . 1 1 25 25 LYS HA H 1 4.05 0.02 . 1 . . . . 25 LYS HA . 15456 1 315 . 1 1 25 25 LYS HB2 H 1 1.85 0.02 . 2 . . . . 25 LYS HB2 . 15456 1 316 . 1 1 25 25 LYS HB3 H 1 2.01 0.02 . 2 . . . . 25 LYS HB3 . 15456 1 317 . 1 1 25 25 LYS HD2 H 1 1.63 0.02 . 2 . . . . 25 LYS HD2 . 15456 1 318 . 1 1 25 25 LYS HD3 H 1 1.63 0.02 . 2 . . . . 25 LYS HD3 . 15456 1 319 . 1 1 25 25 LYS HE2 H 1 2.88 0.02 . 2 . . . . 25 LYS HE2 . 15456 1 320 . 1 1 25 25 LYS HE3 H 1 2.88 0.02 . 2 . . . . 25 LYS HE3 . 15456 1 321 . 1 1 25 25 LYS HG2 H 1 1.33 0.02 . 2 . . . . 25 LYS HG2 . 15456 1 322 . 1 1 25 25 LYS HG3 H 1 1.45 0.02 . 2 . . . . 25 LYS HG3 . 15456 1 323 . 1 1 25 25 LYS C C 13 178.6 0.2 . 1 . . . . 25 LYS C . 15456 1 324 . 1 1 25 25 LYS CA C 13 59.3 0.2 . 1 . . . . 25 LYS CA . 15456 1 325 . 1 1 25 25 LYS CB C 13 32.1 0.2 . 1 . . . . 25 LYS CB . 15456 1 326 . 1 1 25 25 LYS CD C 13 29.5 0.2 . 1 . . . . 25 LYS CD . 15456 1 327 . 1 1 25 25 LYS CE C 13 42.0 0.2 . 1 . . . . 25 LYS CE . 15456 1 328 . 1 1 25 25 LYS CG C 13 25.0 0.2 . 1 . . . . 25 LYS CG . 15456 1 329 . 1 1 25 25 LYS N N 15 122.9 0.2 . 1 . . . . 25 LYS N . 15456 1 330 . 1 1 26 26 HIS H H 1 7.40 0.02 . 1 . . . . 26 HIS H . 15456 1 331 . 1 1 26 26 HIS HA H 1 4.46 0.02 . 1 . . . . 26 HIS HA . 15456 1 332 . 1 1 26 26 HIS HB2 H 1 2.92 0.02 . 2 . . . . 26 HIS HB2 . 15456 1 333 . 1 1 26 26 HIS HB3 H 1 3.43 0.02 . 2 . . . . 26 HIS HB3 . 15456 1 334 . 1 1 26 26 HIS HD2 H 1 7.62 0.02 . 1 . . . . 26 HIS HD2 . 15456 1 335 . 1 1 26 26 HIS HE1 H 1 8.28 0.02 . 1 . . . . 26 HIS HE1 . 15456 1 336 . 1 1 26 26 HIS C C 13 173.6 0.2 . 1 . . . . 26 HIS C . 15456 1 337 . 1 1 26 26 HIS CA C 13 56.5 0.2 . 1 . . . . 26 HIS CA . 15456 1 338 . 1 1 26 26 HIS CB C 13 29.2 0.2 . 1 . . . . 26 HIS CB . 15456 1 339 . 1 1 26 26 HIS CD2 C 13 121.3 0.2 . 1 . . . . 26 HIS CD2 . 15456 1 340 . 1 1 26 26 HIS CE1 C 13 137.5 0.2 . 1 . . . . 26 HIS CE1 . 15456 1 341 . 1 1 26 26 HIS N N 15 113.8 0.2 . 1 . . . . 26 HIS N . 15456 1 342 . 1 1 27 27 LYS H H 1 8.20 0.02 . 1 . . . . 27 LYS H . 15456 1 343 . 1 1 27 27 LYS HA H 1 3.95 0.02 . 1 . . . . 27 LYS HA . 15456 1 344 . 1 1 27 27 LYS HB2 H 1 1.94 0.02 . 2 . . . . 27 LYS HB2 . 15456 1 345 . 1 1 27 27 LYS HB3 H 1 1.94 0.02 . 2 . . . . 27 LYS HB3 . 15456 1 346 . 1 1 27 27 LYS HD2 H 1 1.67 0.02 . 2 . . . . 27 LYS HD2 . 15456 1 347 . 1 1 27 27 LYS HD3 H 1 1.78 0.02 . 2 . . . . 27 LYS HD3 . 15456 1 348 . 1 1 27 27 LYS HE2 H 1 3.03 0.02 . 2 . . . . 27 LYS HE2 . 15456 1 349 . 1 1 27 27 LYS HE3 H 1 3.03 0.02 . 2 . . . . 27 LYS HE3 . 15456 1 350 . 1 1 27 27 LYS HG2 H 1 1.41 0.02 . 2 . . . . 27 LYS HG2 . 15456 1 351 . 1 1 27 27 LYS HG3 H 1 1.41 0.02 . 2 . . . . 27 LYS HG3 . 15456 1 352 . 1 1 27 27 LYS C C 13 176.5 0.2 . 1 . . . . 27 LYS C . 15456 1 353 . 1 1 27 27 LYS CA C 13 56.6 0.2 . 1 . . . . 27 LYS CA . 15456 1 354 . 1 1 27 27 LYS CB C 13 29.6 0.2 . 1 . . . . 27 LYS CB . 15456 1 355 . 1 1 27 27 LYS CD C 13 29.3 0.2 . 1 . . . . 27 LYS CD . 15456 1 356 . 1 1 27 27 LYS CE C 13 42.4 0.2 . 1 . . . . 27 LYS CE . 15456 1 357 . 1 1 27 27 LYS CG C 13 24.9 0.2 . 1 . . . . 27 LYS CG . 15456 1 358 . 1 1 27 27 LYS N N 15 119.5 0.2 . 1 . . . . 27 LYS N . 15456 1 359 . 1 1 28 28 ALA H H 1 7.76 0.02 . 1 . . . . 28 ALA H . 15456 1 360 . 1 1 28 28 ALA HA H 1 4.49 0.02 . 1 . . . . 28 ALA HA . 15456 1 361 . 1 1 28 28 ALA HB1 H 1 1.20 0.02 . 1 . . . . 28 ALA HB . 15456 1 362 . 1 1 28 28 ALA HB2 H 1 1.20 0.02 . 1 . . . . 28 ALA HB . 15456 1 363 . 1 1 28 28 ALA HB3 H 1 1.20 0.02 . 1 . . . . 28 ALA HB . 15456 1 364 . 1 1 28 28 ALA CA C 13 51.0 0.2 . 1 . . . . 28 ALA CA . 15456 1 365 . 1 1 28 28 ALA CB C 13 19.2 0.2 . 1 . . . . 28 ALA CB . 15456 1 366 . 1 1 28 28 ALA N N 15 121.5 0.2 . 1 . . . . 28 ALA N . 15456 1 367 . 1 1 29 29 PRO HA H 1 4.72 0.02 . 1 . . . . 29 PRO HA . 15456 1 368 . 1 1 29 29 PRO HB2 H 1 2.20 0.02 . 2 . . . . 29 PRO HB2 . 15456 1 369 . 1 1 29 29 PRO HB3 H 1 2.62 0.02 . 2 . . . . 29 PRO HB3 . 15456 1 370 . 1 1 29 29 PRO HD2 H 1 3.49 0.02 . 2 . . . . 29 PRO HD2 . 15456 1 371 . 1 1 29 29 PRO HD3 H 1 4.31 0.02 . 2 . . . . 29 PRO HD3 . 15456 1 372 . 1 1 29 29 PRO HG2 H 1 2.18 0.02 . 2 . . . . 29 PRO HG2 . 15456 1 373 . 1 1 29 29 PRO HG3 H 1 2.29 0.02 . 2 . . . . 29 PRO HG3 . 15456 1 374 . 1 1 29 29 PRO C C 13 177.4 0.2 . 1 . . . . 29 PRO C . 15456 1 375 . 1 1 29 29 PRO CA C 13 62.1 0.2 . 1 . . . . 29 PRO CA . 15456 1 376 . 1 1 29 29 PRO CB C 13 33.0 0.2 . 1 . . . . 29 PRO CB . 15456 1 377 . 1 1 29 29 PRO CD C 13 51.4 0.2 . 1 . . . . 29 PRO CD . 15456 1 378 . 1 1 29 29 PRO CG C 13 28.0 0.2 . 1 . . . . 29 PRO CG . 15456 1 379 . 1 1 30 30 THR H H 1 8.83 0.02 . 1 . . . . 30 THR H . 15456 1 380 . 1 1 30 30 THR HA H 1 3.68 0.02 . 1 . . . . 30 THR HA . 15456 1 381 . 1 1 30 30 THR HB H 1 4.11 0.02 . 1 . . . . 30 THR HB . 15456 1 382 . 1 1 30 30 THR HG21 H 1 1.03 0.02 . 1 . . . . 30 THR HG2 . 15456 1 383 . 1 1 30 30 THR HG22 H 1 1.03 0.02 . 1 . . . . 30 THR HG2 . 15456 1 384 . 1 1 30 30 THR HG23 H 1 1.03 0.02 . 1 . . . . 30 THR HG2 . 15456 1 385 . 1 1 30 30 THR C C 13 175.2 0.2 . 1 . . . . 30 THR C . 15456 1 386 . 1 1 30 30 THR CA C 13 67.4 0.2 . 1 . . . . 30 THR CA . 15456 1 387 . 1 1 30 30 THR CB C 13 68.5 0.2 . 1 . . . . 30 THR CB . 15456 1 388 . 1 1 30 30 THR CG2 C 13 22.3 0.2 . 1 . . . . 30 THR CG2 . 15456 1 389 . 1 1 30 30 THR N N 15 120.4 0.2 . 1 . . . . 30 THR N . 15456 1 390 . 1 1 31 31 ASP H H 1 8.88 0.02 . 1 . . . . 31 ASP H . 15456 1 391 . 1 1 31 31 ASP HA H 1 4.22 0.02 . 1 . . . . 31 ASP HA . 15456 1 392 . 1 1 31 31 ASP HB2 H 1 2.79 0.02 . 2 . . . . 31 ASP HB2 . 15456 1 393 . 1 1 31 31 ASP HB3 H 1 2.88 0.02 . 2 . . . . 31 ASP HB3 . 15456 1 394 . 1 1 31 31 ASP C C 13 179.0 0.2 . 1 . . . . 31 ASP C . 15456 1 395 . 1 1 31 31 ASP CA C 13 57.4 0.2 . 1 . . . . 31 ASP CA . 15456 1 396 . 1 1 31 31 ASP CB C 13 38.7 0.2 . 1 . . . . 31 ASP CB . 15456 1 397 . 1 1 31 31 ASP N N 15 118.6 0.2 . 1 . . . . 31 ASP N . 15456 1 398 . 1 1 32 32 LEU H H 1 7.54 0.02 . 1 . . . . 32 LEU H . 15456 1 399 . 1 1 32 32 LEU HA H 1 3.97 0.02 . 1 . . . . 32 LEU HA . 15456 1 400 . 1 1 32 32 LEU HB2 H 1 1.47 0.02 . 2 . . . . 32 LEU HB2 . 15456 1 401 . 1 1 32 32 LEU HB3 H 1 0.89 0.02 . 2 . . . . 32 LEU HB3 . 15456 1 402 . 1 1 32 32 LEU HD11 H 1 0.61 0.02 . 1 . . . . 32 LEU HD1 . 15456 1 403 . 1 1 32 32 LEU HD12 H 1 0.61 0.02 . 1 . . . . 32 LEU HD1 . 15456 1 404 . 1 1 32 32 LEU HD13 H 1 0.61 0.02 . 1 . . . . 32 LEU HD1 . 15456 1 405 . 1 1 32 32 LEU HD21 H 1 0.67 0.02 . 1 . . . . 32 LEU HD2 . 15456 1 406 . 1 1 32 32 LEU HD22 H 1 0.67 0.02 . 1 . . . . 32 LEU HD2 . 15456 1 407 . 1 1 32 32 LEU HD23 H 1 0.67 0.02 . 1 . . . . 32 LEU HD2 . 15456 1 408 . 1 1 32 32 LEU HG H 1 1.31 0.02 . 1 . . . . 32 LEU HG . 15456 1 409 . 1 1 32 32 LEU C C 13 178.1 0.2 . 1 . . . . 32 LEU C . 15456 1 410 . 1 1 32 32 LEU CA C 13 57.5 0.2 . 1 . . . . 32 LEU CA . 15456 1 411 . 1 1 32 32 LEU CB C 13 40.6 0.2 . 1 . . . . 32 LEU CB . 15456 1 412 . 1 1 32 32 LEU CD1 C 13 23.8 0.02 . 1 . . . . 32 LEU CD1 . 15456 1 413 . 1 1 32 32 LEU CD2 C 13 25.2 0.02 . 1 . . . . 32 LEU CD2 . 15456 1 414 . 1 1 32 32 LEU CG C 13 27.0 0.2 . 1 . . . . 32 LEU CG . 15456 1 415 . 1 1 32 32 LEU N N 15 124.3 0.2 . 1 . . . . 32 LEU N . 15456 1 416 . 1 1 33 33 SER H H 1 8.42 0.02 . 1 . . . . 33 SER H . 15456 1 417 . 1 1 33 33 SER HA H 1 3.86 0.02 . 1 . . . . 33 SER HA . 15456 1 418 . 1 1 33 33 SER HB2 H 1 3.56 0.02 . 2 . . . . 33 SER HB2 . 15456 1 419 . 1 1 33 33 SER HB3 H 1 4.15 0.02 . 2 . . . . 33 SER HB3 . 15456 1 420 . 1 1 33 33 SER C C 13 175.9 0.2 . 1 . . . . 33 SER C . 15456 1 421 . 1 1 33 33 SER CA C 13 63.1 0.2 . 1 . . . . 33 SER CA . 15456 1 422 . 1 1 33 33 SER CB C 13 62.9 0.2 . 1 . . . . 33 SER CB . 15456 1 423 . 1 1 33 33 SER N N 15 116.0 0.2 . 1 . . . . 33 SER N . 15456 1 424 . 1 1 34 34 LEU H H 1 8.40 0.02 . 1 . . . . 34 LEU H . 15456 1 425 . 1 1 34 34 LEU HA H 1 4.01 0.02 . 1 . . . . 34 LEU HA . 15456 1 426 . 1 1 34 34 LEU HB2 H 1 1.60 0.02 . 2 . . . . 34 LEU HB2 . 15456 1 427 . 1 1 34 34 LEU HB3 H 1 2.00 0.02 . 2 . . . . 34 LEU HB3 . 15456 1 428 . 1 1 34 34 LEU HD11 H 1 0.72 0.02 . 1 . . . . 34 LEU HD1 . 15456 1 429 . 1 1 34 34 LEU HD12 H 1 0.72 0.02 . 1 . . . . 34 LEU HD1 . 15456 1 430 . 1 1 34 34 LEU HD13 H 1 0.72 0.02 . 1 . . . . 34 LEU HD1 . 15456 1 431 . 1 1 34 34 LEU HD21 H 1 0.64 0.02 . 1 . . . . 34 LEU HD2 . 15456 1 432 . 1 1 34 34 LEU HD22 H 1 0.64 0.02 . 1 . . . . 34 LEU HD2 . 15456 1 433 . 1 1 34 34 LEU HD23 H 1 0.64 0.02 . 1 . . . . 34 LEU HD2 . 15456 1 434 . 1 1 34 34 LEU HG H 1 1.77 0.02 . 1 . . . . 34 LEU HG . 15456 1 435 . 1 1 34 34 LEU C C 13 179.5 0.2 . 1 . . . . 34 LEU C . 15456 1 436 . 1 1 34 34 LEU CA C 13 58.7 0.2 . 1 . . . . 34 LEU CA . 15456 1 437 . 1 1 34 34 LEU CB C 13 41.5 0.2 . 1 . . . . 34 LEU CB . 15456 1 438 . 1 1 34 34 LEU CD1 C 13 25.7 0.02 . 1 . . . . 34 LEU CD1 . 15456 1 439 . 1 1 34 34 LEU CD2 C 13 24.0 0.02 . 1 . . . . 34 LEU CD2 . 15456 1 440 . 1 1 34 34 LEU CG C 13 27.2 0.2 . 1 . . . . 34 LEU CG . 15456 1 441 . 1 1 34 34 LEU N N 15 120.4 0.2 . 1 . . . . 34 LEU N . 15456 1 442 . 1 1 35 35 MET H H 1 7.97 0.02 . 1 . . . . 35 MET H . 15456 1 443 . 1 1 35 35 MET HA H 1 4.21 0.02 . 1 . . . . 35 MET HA . 15456 1 444 . 1 1 35 35 MET HB2 H 1 2.16 0.02 . 2 . . . . 35 MET HB2 . 15456 1 445 . 1 1 35 35 MET HB3 H 1 2.31 0.02 . 2 . . . . 35 MET HB3 . 15456 1 446 . 1 1 35 35 MET HE1 H 1 2.14 0.02 . 1 . . . . 35 MET HE . 15456 1 447 . 1 1 35 35 MET HE2 H 1 2.14 0.02 . 1 . . . . 35 MET HE . 15456 1 448 . 1 1 35 35 MET HE3 H 1 2.14 0.02 . 1 . . . . 35 MET HE . 15456 1 449 . 1 1 35 35 MET HG2 H 1 2.49 0.02 . 2 . . . . 35 MET HG2 . 15456 1 450 . 1 1 35 35 MET HG3 H 1 2.70 0.02 . 2 . . . . 35 MET HG3 . 15456 1 451 . 1 1 35 35 MET C C 13 178.9 0.2 . 1 . . . . 35 MET C . 15456 1 452 . 1 1 35 35 MET CA C 13 59.1 0.2 . 1 . . . . 35 MET CA . 15456 1 453 . 1 1 35 35 MET CB C 13 33.1 0.2 . 1 . . . . 35 MET CB . 15456 1 454 . 1 1 35 35 MET CE C 13 17.1 0.2 . 1 . . . . 35 MET CE . 15456 1 455 . 1 1 35 35 MET CG C 13 31.6 0.2 . 1 . . . . 35 MET CG . 15456 1 456 . 1 1 35 35 MET N N 15 120.3 0.2 . 1 . . . . 35 MET N . 15456 1 457 . 1 1 36 36 ALA H H 1 8.71 0.02 . 1 . . . . 36 ALA H . 15456 1 458 . 1 1 36 36 ALA HA H 1 3.90 0.02 . 1 . . . . 36 ALA HA . 15456 1 459 . 1 1 36 36 ALA HB1 H 1 1.34 0.02 . 1 . . . . 36 ALA HB . 15456 1 460 . 1 1 36 36 ALA HB2 H 1 1.34 0.02 . 1 . . . . 36 ALA HB . 15456 1 461 . 1 1 36 36 ALA HB3 H 1 1.34 0.02 . 1 . . . . 36 ALA HB . 15456 1 462 . 1 1 36 36 ALA C C 13 179.7 0.2 . 1 . . . . 36 ALA C . 15456 1 463 . 1 1 36 36 ALA CA C 13 55.4 0.2 . 1 . . . . 36 ALA CA . 15456 1 464 . 1 1 36 36 ALA CB C 13 18.6 0.2 . 1 . . . . 36 ALA CB . 15456 1 465 . 1 1 36 36 ALA N N 15 121.7 0.2 . 1 . . . . 36 ALA N . 15456 1 466 . 1 1 37 37 LEU H H 1 8.75 0.02 . 1 . . . . 37 LEU H . 15456 1 467 . 1 1 37 37 LEU HA H 1 3.98 0.02 . 1 . . . . 37 LEU HA . 15456 1 468 . 1 1 37 37 LEU HB2 H 1 1.30 0.02 . 2 . . . . 37 LEU HB2 . 15456 1 469 . 1 1 37 37 LEU HB3 H 1 2.08 0.02 . 2 . . . . 37 LEU HB3 . 15456 1 470 . 1 1 37 37 LEU HD11 H 1 0.76 0.02 . 1 . . . . 37 LEU HD1 . 15456 1 471 . 1 1 37 37 LEU HD12 H 1 0.76 0.02 . 1 . . . . 37 LEU HD1 . 15456 1 472 . 1 1 37 37 LEU HD13 H 1 0.76 0.02 . 1 . . . . 37 LEU HD1 . 15456 1 473 . 1 1 37 37 LEU HD21 H 1 0.94 0.02 . 1 . . . . 37 LEU HD2 . 15456 1 474 . 1 1 37 37 LEU HD22 H 1 0.94 0.02 . 1 . . . . 37 LEU HD2 . 15456 1 475 . 1 1 37 37 LEU HD23 H 1 0.94 0.02 . 1 . . . . 37 LEU HD2 . 15456 1 476 . 1 1 37 37 LEU HG H 1 1.93 0.02 . 1 . . . . 37 LEU HG . 15456 1 477 . 1 1 37 37 LEU C C 13 179.6 0.2 . 1 . . . . 37 LEU C . 15456 1 478 . 1 1 37 37 LEU CA C 13 59.0 0.2 . 1 . . . . 37 LEU CA . 15456 1 479 . 1 1 37 37 LEU CB C 13 42.0 0.2 . 1 . . . . 37 LEU CB . 15456 1 480 . 1 1 37 37 LEU CD1 C 13 26.8 0.02 . 1 . . . . 37 LEU CD1 . 15456 1 481 . 1 1 37 37 LEU CD2 C 13 24.0 0.02 . 1 . . . . 37 LEU CD2 . 15456 1 482 . 1 1 37 37 LEU CG C 13 27.6 0.2 . 1 . . . . 37 LEU CG . 15456 1 483 . 1 1 37 37 LEU N N 15 118.1 0.2 . 1 . . . . 37 LEU N . 15456 1 484 . 1 1 38 38 GLY H H 1 8.78 0.02 . 1 . . . . 38 GLY H . 15456 1 485 . 1 1 38 38 GLY HA2 H 1 3.65 0.02 . 2 . . . . 38 GLY HA2 . 15456 1 486 . 1 1 38 38 GLY HA3 H 1 3.94 0.02 . 2 . . . . 38 GLY HA3 . 15456 1 487 . 1 1 38 38 GLY C C 13 175.6 0.2 . 1 . . . . 38 GLY C . 15456 1 488 . 1 1 38 38 GLY CA C 13 48.3 0.2 . 1 . . . . 38 GLY CA . 15456 1 489 . 1 1 38 38 GLY N N 15 105.6 0.2 . 1 . . . . 38 GLY N . 15456 1 490 . 1 1 39 39 ASN H H 1 8.18 0.02 . 1 . . . . 39 ASN H . 15456 1 491 . 1 1 39 39 ASN HA H 1 4.55 0.02 . 1 . . . . 39 ASN HA . 15456 1 492 . 1 1 39 39 ASN HB2 H 1 2.60 0.02 . 2 . . . . 39 ASN HB2 . 15456 1 493 . 1 1 39 39 ASN HB3 H 1 2.85 0.02 . 2 . . . . 39 ASN HB3 . 15456 1 494 . 1 1 39 39 ASN HD21 H 1 7.12 0.02 . 1 . . . . 39 ASN HD21 . 15456 1 495 . 1 1 39 39 ASN HD22 H 1 7.05 0.02 . 1 . . . . 39 ASN HD22 . 15456 1 496 . 1 1 39 39 ASN C C 13 178.4 0.2 . 1 . . . . 39 ASN C . 15456 1 497 . 1 1 39 39 ASN CA C 13 56.0 0.2 . 1 . . . . 39 ASN CA . 15456 1 498 . 1 1 39 39 ASN CB C 13 39.2 0.2 . 1 . . . . 39 ASN CB . 15456 1 499 . 1 1 39 39 ASN CG C 13 175.9 0.2 . 1 . . . . 39 ASN CG . 15456 1 500 . 1 1 39 39 ASN N N 15 120.0 0.2 . 1 . . . . 39 ASN N . 15456 1 501 . 1 1 39 39 ASN ND2 N 15 110.5 0.2 . 1 . . . . 39 ASN ND2 . 15456 1 502 . 1 1 40 40 CYS H H 1 8.42 0.02 . 1 . . . . 40 CYS H . 15456 1 503 . 1 1 40 40 CYS HA H 1 4.01 0.02 . 1 . . . . 40 CYS HA . 15456 1 504 . 1 1 40 40 CYS HB2 H 1 2.59 0.02 . 2 . . . . 40 CYS HB2 . 15456 1 505 . 1 1 40 40 CYS HB3 H 1 3.41 0.02 . 2 . . . . 40 CYS HB3 . 15456 1 506 . 1 1 40 40 CYS C C 13 176.0 0.2 . 1 . . . . 40 CYS C . 15456 1 507 . 1 1 40 40 CYS CA C 13 65.3 0.2 . 1 . . . . 40 CYS CA . 15456 1 508 . 1 1 40 40 CYS CB C 13 27.2 0.2 . 1 . . . . 40 CYS CB . 15456 1 509 . 1 1 40 40 CYS N N 15 120.2 0.2 . 1 . . . . 40 CYS N . 15456 1 510 . 1 1 41 41 VAL H H 1 7.83 0.02 . 1 . . . . 41 VAL H . 15456 1 511 . 1 1 41 41 VAL HA H 1 3.25 0.02 . 1 . . . . 41 VAL HA . 15456 1 512 . 1 1 41 41 VAL HB H 1 2.28 0.02 . 1 . . . . 41 VAL HB . 15456 1 513 . 1 1 41 41 VAL HG11 H 1 0.26 0.02 . 1 . . . . 41 VAL HG1 . 15456 1 514 . 1 1 41 41 VAL HG12 H 1 0.26 0.02 . 1 . . . . 41 VAL HG1 . 15456 1 515 . 1 1 41 41 VAL HG13 H 1 0.26 0.02 . 1 . . . . 41 VAL HG1 . 15456 1 516 . 1 1 41 41 VAL HG21 H 1 0.92 0.02 . 1 . . . . 41 VAL HG2 . 15456 1 517 . 1 1 41 41 VAL HG22 H 1 0.92 0.02 . 1 . . . . 41 VAL HG2 . 15456 1 518 . 1 1 41 41 VAL HG23 H 1 0.92 0.02 . 1 . . . . 41 VAL HG2 . 15456 1 519 . 1 1 41 41 VAL C C 13 177.5 0.2 . 1 . . . . 41 VAL C . 15456 1 520 . 1 1 41 41 VAL CA C 13 67.5 0.2 . 1 . . . . 41 VAL CA . 15456 1 521 . 1 1 41 41 VAL CB C 13 30.8 0.2 . 1 . . . . 41 VAL CB . 15456 1 522 . 1 1 41 41 VAL CG1 C 13 21.0 0.02 . 1 . . . . 41 VAL CG1 . 15456 1 523 . 1 1 41 41 VAL CG2 C 13 23.7 0.02 . 1 . . . . 41 VAL CG2 . 15456 1 524 . 1 1 41 41 VAL N N 15 119.4 0.2 . 1 . . . . 41 VAL N . 15456 1 525 . 1 1 42 42 THR H H 1 8.27 0.02 . 1 . . . . 42 THR H . 15456 1 526 . 1 1 42 42 THR HA H 1 3.52 0.02 . 1 . . . . 42 THR HA . 15456 1 527 . 1 1 42 42 THR HB H 1 4.18 0.02 . 1 . . . . 42 THR HB . 15456 1 528 . 1 1 42 42 THR HG21 H 1 1.12 0.02 . 1 . . . . 42 THR HG2 . 15456 1 529 . 1 1 42 42 THR HG22 H 1 1.12 0.02 . 1 . . . . 42 THR HG2 . 15456 1 530 . 1 1 42 42 THR HG23 H 1 1.12 0.02 . 1 . . . . 42 THR HG2 . 15456 1 531 . 1 1 42 42 THR C C 13 176.2 0.2 . 1 . . . . 42 THR C . 15456 1 532 . 1 1 42 42 THR CA C 13 67.8 0.2 . 1 . . . . 42 THR CA . 15456 1 533 . 1 1 42 42 THR CB C 13 67.8 0.2 . 1 . . . . 42 THR CB . 15456 1 534 . 1 1 42 42 THR CG2 C 13 22.1 0.2 . 1 . . . . 42 THR CG2 . 15456 1 535 . 1 1 42 42 THR N N 15 113.6 0.2 . 1 . . . . 42 THR N . 15456 1 536 . 1 1 43 43 HIS H H 1 8.25 0.02 . 1 . . . . 43 HIS H . 15456 1 537 . 1 1 43 43 HIS HA H 1 4.31 0.02 . 1 . . . . 43 HIS HA . 15456 1 538 . 1 1 43 43 HIS HB2 H 1 3.29 0.02 . 2 . . . . 43 HIS HB2 . 15456 1 539 . 1 1 43 43 HIS HB3 H 1 3.29 0.02 . 2 . . . . 43 HIS HB3 . 15456 1 540 . 1 1 43 43 HIS HD2 H 1 6.88 0.02 . 1 . . . . 43 HIS HD2 . 15456 1 541 . 1 1 43 43 HIS HE1 H 1 8.41 0.02 . 1 . . . . 43 HIS HE1 . 15456 1 542 . 1 1 43 43 HIS C C 13 177.2 0.2 . 1 . . . . 43 HIS C . 15456 1 543 . 1 1 43 43 HIS CA C 13 59.3 0.2 . 1 . . . . 43 HIS CA . 15456 1 544 . 1 1 43 43 HIS CB C 13 28.9 0.2 . 1 . . . . 43 HIS CB . 15456 1 545 . 1 1 43 43 HIS CD2 C 13 120.1 0.2 . 1 . . . . 43 HIS CD2 . 15456 1 546 . 1 1 43 43 HIS CE1 C 13 136.4 0.2 . 1 . . . . 43 HIS CE1 . 15456 1 547 . 1 1 43 43 HIS N N 15 120.0 0.2 . 1 . . . . 43 HIS N . 15456 1 548 . 1 1 43 43 HIS ND1 N 15 184.3 0.2 . 1 . . . . 43 HIS ND1 . 15456 1 549 . 1 1 43 43 HIS NE2 N 15 195.8 0.2 . 1 . . . . 43 HIS NE2 . 15456 1 550 . 1 1 44 44 LEU H H 1 8.07 0.02 . 1 . . . . 44 LEU H . 15456 1 551 . 1 1 44 44 LEU HA H 1 3.96 0.02 . 1 . . . . 44 LEU HA . 15456 1 552 . 1 1 44 44 LEU HB2 H 1 1.38 0.02 . 2 . . . . 44 LEU HB2 . 15456 1 553 . 1 1 44 44 LEU HB3 H 1 1.86 0.02 . 2 . . . . 44 LEU HB3 . 15456 1 554 . 1 1 44 44 LEU HD11 H 1 0.81 0.02 . 1 . . . . 44 LEU HD1 . 15456 1 555 . 1 1 44 44 LEU HD12 H 1 0.81 0.02 . 1 . . . . 44 LEU HD1 . 15456 1 556 . 1 1 44 44 LEU HD13 H 1 0.81 0.02 . 1 . . . . 44 LEU HD1 . 15456 1 557 . 1 1 44 44 LEU HD21 H 1 0.87 0.02 . 1 . . . . 44 LEU HD2 . 15456 1 558 . 1 1 44 44 LEU HD22 H 1 0.87 0.02 . 1 . . . . 44 LEU HD2 . 15456 1 559 . 1 1 44 44 LEU HD23 H 1 0.87 0.02 . 1 . . . . 44 LEU HD2 . 15456 1 560 . 1 1 44 44 LEU HG H 1 1.78 0.02 . 1 . . . . 44 LEU HG . 15456 1 561 . 1 1 44 44 LEU C C 13 179.3 0.2 . 1 . . . . 44 LEU C . 15456 1 562 . 1 1 44 44 LEU CA C 13 58.4 0.2 . 1 . . . . 44 LEU CA . 15456 1 563 . 1 1 44 44 LEU CB C 13 42.2 0.2 . 1 . . . . 44 LEU CB . 15456 1 564 . 1 1 44 44 LEU CD1 C 13 26.1 0.02 . 1 . . . . 44 LEU CD1 . 15456 1 565 . 1 1 44 44 LEU CD2 C 13 24.0 0.02 . 1 . . . . 44 LEU CD2 . 15456 1 566 . 1 1 44 44 LEU CG C 13 27.3 0.2 . 1 . . . . 44 LEU CG . 15456 1 567 . 1 1 44 44 LEU N N 15 119.4 0.2 . 1 . . . . 44 LEU N . 15456 1 568 . 1 1 45 45 LEU H H 1 8.41 0.02 . 1 . . . . 45 LEU H . 15456 1 569 . 1 1 45 45 LEU HA H 1 3.85 0.02 . 1 . . . . 45 LEU HA . 15456 1 570 . 1 1 45 45 LEU HB2 H 1 1.10 0.02 . 2 . . . . 45 LEU HB2 . 15456 1 571 . 1 1 45 45 LEU HB3 H 1 1.96 0.02 . 2 . . . . 45 LEU HB3 . 15456 1 572 . 1 1 45 45 LEU HD11 H 1 0.67 0.02 . 1 . . . . 45 LEU HD1 . 15456 1 573 . 1 1 45 45 LEU HD12 H 1 0.67 0.02 . 1 . . . . 45 LEU HD1 . 15456 1 574 . 1 1 45 45 LEU HD13 H 1 0.67 0.02 . 1 . . . . 45 LEU HD1 . 15456 1 575 . 1 1 45 45 LEU HD21 H 1 0.73 0.02 . 1 . . . . 45 LEU HD2 . 15456 1 576 . 1 1 45 45 LEU HD22 H 1 0.73 0.02 . 1 . . . . 45 LEU HD2 . 15456 1 577 . 1 1 45 45 LEU HD23 H 1 0.73 0.02 . 1 . . . . 45 LEU HD2 . 15456 1 578 . 1 1 45 45 LEU HG H 1 1.82 0.02 . 1 . . . . 45 LEU HG . 15456 1 579 . 1 1 45 45 LEU C C 13 178.7 0.2 . 1 . . . . 45 LEU C . 15456 1 580 . 1 1 45 45 LEU CA C 13 58.2 0.2 . 1 . . . . 45 LEU CA . 15456 1 581 . 1 1 45 45 LEU CB C 13 41.8 0.2 . 1 . . . . 45 LEU CB . 15456 1 582 . 1 1 45 45 LEU CD1 C 13 26.2 0.02 . 1 . . . . 45 LEU CD1 . 15456 1 583 . 1 1 45 45 LEU CD2 C 13 24.2 0.02 . 1 . . . . 45 LEU CD2 . 15456 1 584 . 1 1 45 45 LEU CG C 13 27.0 0.2 . 1 . . . . 45 LEU CG . 15456 1 585 . 1 1 45 45 LEU N N 15 118.1 0.2 . 1 . . . . 45 LEU N . 15456 1 586 . 1 1 46 46 GLU H H 1 8.12 0.02 . 1 . . . . 46 GLU H . 15456 1 587 . 1 1 46 46 GLU HA H 1 3.74 0.02 . 1 . . . . 46 GLU HA . 15456 1 588 . 1 1 46 46 GLU HB2 H 1 1.96 0.02 . 2 . . . . 46 GLU HB2 . 15456 1 589 . 1 1 46 46 GLU HB3 H 1 2.10 0.02 . 2 . . . . 46 GLU HB3 . 15456 1 590 . 1 1 46 46 GLU HG2 H 1 2.19 0.02 . 2 . . . . 46 GLU HG2 . 15456 1 591 . 1 1 46 46 GLU HG3 H 1 2.42 0.02 . 2 . . . . 46 GLU HG3 . 15456 1 592 . 1 1 46 46 GLU C C 13 178.0 0.2 . 1 . . . . 46 GLU C . 15456 1 593 . 1 1 46 46 GLU CA C 13 58.9 0.2 . 1 . . . . 46 GLU CA . 15456 1 594 . 1 1 46 46 GLU CB C 13 29.7 0.2 . 1 . . . . 46 GLU CB . 15456 1 595 . 1 1 46 46 GLU CG C 13 36.5 0.2 . 1 . . . . 46 GLU CG . 15456 1 596 . 1 1 46 46 GLU N N 15 115.0 0.2 . 1 . . . . 46 GLU N . 15456 1 597 . 1 1 47 47 ARG H H 1 7.74 0.02 . 1 . . . . 47 ARG H . 15456 1 598 . 1 1 47 47 ARG HA H 1 4.27 0.02 . 1 . . . . 47 ARG HA . 15456 1 599 . 1 1 47 47 ARG HB2 H 1 1.69 0.02 . 2 . . . . 47 ARG HB2 . 15456 1 600 . 1 1 47 47 ARG HB3 H 1 1.84 0.02 . 2 . . . . 47 ARG HB3 . 15456 1 601 . 1 1 47 47 ARG HD2 H 1 2.96 0.02 . 2 . . . . 47 ARG HD2 . 15456 1 602 . 1 1 47 47 ARG HD3 H 1 3.05 0.02 . 2 . . . . 47 ARG HD3 . 15456 1 603 . 1 1 47 47 ARG HE H 1 7.27 0.02 . 1 . . . . 47 ARG HE . 15456 1 604 . 1 1 47 47 ARG HG2 H 1 1.53 0.02 . 2 . . . . 47 ARG HG2 . 15456 1 605 . 1 1 47 47 ARG HG3 H 1 1.53 0.02 . 2 . . . . 47 ARG HG3 . 15456 1 606 . 1 1 47 47 ARG C C 13 178.5 0.2 . 1 . . . . 47 ARG C . 15456 1 607 . 1 1 47 47 ARG CA C 13 57.0 0.2 . 1 . . . . 47 ARG CA . 15456 1 608 . 1 1 47 47 ARG CB C 13 31.6 0.2 . 1 . . . . 47 ARG CB . 15456 1 609 . 1 1 47 47 ARG CD C 13 42.8 0.2 . 1 . . . . 47 ARG CD . 15456 1 610 . 1 1 47 47 ARG CG C 13 27.1 0.2 . 1 . . . . 47 ARG CG . 15456 1 611 . 1 1 47 47 ARG N N 15 114.0 0.2 . 1 . . . . 47 ARG N . 15456 1 612 . 1 1 47 47 ARG NE N 15 84.6 0.2 . 1 . . . . 47 ARG NE . 15456 1 613 . 1 1 48 48 LYS H H 1 8.21 0.02 . 1 . . . . 48 LYS H . 15456 1 614 . 1 1 48 48 LYS HA H 1 4.62 0.02 . 1 . . . . 48 LYS HA . 15456 1 615 . 1 1 48 48 LYS HB2 H 1 1.88 0.02 . 2 . . . . 48 LYS HB2 . 15456 1 616 . 1 1 48 48 LYS HB3 H 1 2.05 0.02 . 2 . . . . 48 LYS HB3 . 15456 1 617 . 1 1 48 48 LYS HD2 H 1 1.62 0.02 . 2 . . . . 48 LYS HD2 . 15456 1 618 . 1 1 48 48 LYS HD3 H 1 1.67 0.02 . 2 . . . . 48 LYS HD3 . 15456 1 619 . 1 1 48 48 LYS HE2 H 1 2.91 0.02 . 2 . . . . 48 LYS HE2 . 15456 1 620 . 1 1 48 48 LYS HE3 H 1 3.00 0.02 . 2 . . . . 48 LYS HE3 . 15456 1 621 . 1 1 48 48 LYS HG2 H 1 1.35 0.02 . 2 . . . . 48 LYS HG2 . 15456 1 622 . 1 1 48 48 LYS HG3 H 1 1.53 0.02 . 2 . . . . 48 LYS HG3 . 15456 1 623 . 1 1 48 48 LYS C C 13 176.4 0.2 . 1 . . . . 48 LYS C . 15456 1 624 . 1 1 48 48 LYS CA C 13 55.5 0.2 . 1 . . . . 48 LYS CA . 15456 1 625 . 1 1 48 48 LYS CB C 13 34.5 0.2 . 1 . . . . 48 LYS CB . 15456 1 626 . 1 1 48 48 LYS CD C 13 28.3 0.2 . 1 . . . . 48 LYS CD . 15456 1 627 . 1 1 48 48 LYS CE C 13 42.1 0.2 . 1 . . . . 48 LYS CE . 15456 1 628 . 1 1 48 48 LYS CG C 13 24.8 0.2 . 1 . . . . 48 LYS CG . 15456 1 629 . 1 1 48 48 LYS N N 15 114.0 0.2 . 1 . . . . 48 LYS N . 15456 1 630 . 1 1 49 49 VAL H H 1 7.63 0.02 . 1 . . . . 49 VAL H . 15456 1 631 . 1 1 49 49 VAL HA H 1 4.71 0.02 . 1 . . . . 49 VAL HA . 15456 1 632 . 1 1 49 49 VAL HB H 1 2.48 0.02 . 1 . . . . 49 VAL HB . 15456 1 633 . 1 1 49 49 VAL HG11 H 1 1.02 0.02 . 1 . . . . 49 VAL HG1 . 15456 1 634 . 1 1 49 49 VAL HG12 H 1 1.02 0.02 . 1 . . . . 49 VAL HG1 . 15456 1 635 . 1 1 49 49 VAL HG13 H 1 1.02 0.02 . 1 . . . . 49 VAL HG1 . 15456 1 636 . 1 1 49 49 VAL HG21 H 1 0.98 0.02 . 1 . . . . 49 VAL HG2 . 15456 1 637 . 1 1 49 49 VAL HG22 H 1 0.98 0.02 . 1 . . . . 49 VAL HG2 . 15456 1 638 . 1 1 49 49 VAL HG23 H 1 0.98 0.02 . 1 . . . . 49 VAL HG2 . 15456 1 639 . 1 1 49 49 VAL CA C 13 59.4 0.2 . 1 . . . . 49 VAL CA . 15456 1 640 . 1 1 49 49 VAL CB C 13 33.6 0.2 . 1 . . . . 49 VAL CB . 15456 1 641 . 1 1 49 49 VAL CG1 C 13 20.7 0.02 . 1 . . . . 49 VAL CG1 . 15456 1 642 . 1 1 49 49 VAL CG2 C 13 21.9 0.02 . 1 . . . . 49 VAL CG2 . 15456 1 643 . 1 1 49 49 VAL N N 15 121.8 0.2 . 1 . . . . 49 VAL N . 15456 1 644 . 1 1 50 50 PRO HA H 1 4.46 0.02 . 1 . . . . 50 PRO HA . 15456 1 645 . 1 1 50 50 PRO HB2 H 1 2.04 0.02 . 2 . . . . 50 PRO HB2 . 15456 1 646 . 1 1 50 50 PRO HB3 H 1 2.48 0.02 . 2 . . . . 50 PRO HB3 . 15456 1 647 . 1 1 50 50 PRO HD2 H 1 3.70 0.02 . 2 . . . . 50 PRO HD2 . 15456 1 648 . 1 1 50 50 PRO HD3 H 1 3.94 0.02 . 2 . . . . 50 PRO HD3 . 15456 1 649 . 1 1 50 50 PRO HG2 H 1 2.04 0.02 . 2 . . . . 50 PRO HG2 . 15456 1 650 . 1 1 50 50 PRO HG3 H 1 2.09 0.02 . 2 . . . . 50 PRO HG3 . 15456 1 651 . 1 1 50 50 PRO C C 13 177.9 0.2 . 1 . . . . 50 PRO C . 15456 1 652 . 1 1 50 50 PRO CA C 13 63.2 0.2 . 1 . . . . 50 PRO CA . 15456 1 653 . 1 1 50 50 PRO CB C 13 32.9 0.2 . 1 . . . . 50 PRO CB . 15456 1 654 . 1 1 50 50 PRO CD C 13 51.8 0.2 . 1 . . . . 50 PRO CD . 15456 1 655 . 1 1 50 50 PRO CG C 13 27.8 0.2 . 1 . . . . 50 PRO CG . 15456 1 656 . 1 1 51 51 SER H H 1 8.95 0.02 . 1 . . . . 51 SER H . 15456 1 657 . 1 1 51 51 SER HA H 1 3.91 0.02 . 1 . . . . 51 SER HA . 15456 1 658 . 1 1 51 51 SER HB2 H 1 3.72 0.02 . 2 . . . . 51 SER HB2 . 15456 1 659 . 1 1 51 51 SER HB3 H 1 3.72 0.02 . 2 . . . . 51 SER HB3 . 15456 1 660 . 1 1 51 51 SER C C 13 176.3 0.2 . 1 . . . . 51 SER C . 15456 1 661 . 1 1 51 51 SER CA C 13 62.8 0.2 . 1 . . . . 51 SER CA . 15456 1 662 . 1 1 51 51 SER CB C 13 62.7 0.2 . 1 . . . . 51 SER CB . 15456 1 663 . 1 1 51 51 SER N N 15 119.0 0.2 . 1 . . . . 51 SER N . 15456 1 664 . 1 1 52 52 GLU H H 1 9.48 0.02 . 1 . . . . 52 GLU H . 15456 1 665 . 1 1 52 52 GLU HA H 1 4.22 0.02 . 1 . . . . 52 GLU HA . 15456 1 666 . 1 1 52 52 GLU HB2 H 1 2.11 0.02 . 2 . . . . 52 GLU HB2 . 15456 1 667 . 1 1 52 52 GLU HB3 H 1 2.11 0.02 . 2 . . . . 52 GLU HB3 . 15456 1 668 . 1 1 52 52 GLU HG2 H 1 2.38 0.02 . 2 . . . . 52 GLU HG2 . 15456 1 669 . 1 1 52 52 GLU HG3 H 1 2.38 0.02 . 2 . . . . 52 GLU HG3 . 15456 1 670 . 1 1 52 52 GLU C C 13 177.0 0.2 . 1 . . . . 52 GLU C . 15456 1 671 . 1 1 52 52 GLU CA C 13 59.2 0.2 . 1 . . . . 52 GLU CA . 15456 1 672 . 1 1 52 52 GLU CB C 13 28.7 0.2 . 1 . . . . 52 GLU CB . 15456 1 673 . 1 1 52 52 GLU CG C 13 36.0 0.2 . 1 . . . . 52 GLU CG . 15456 1 674 . 1 1 52 52 GLU N N 15 118.9 0.2 . 1 . . . . 52 GLU N . 15456 1 675 . 1 1 53 53 SER H H 1 7.77 0.02 . 1 . . . . 53 SER H . 15456 1 676 . 1 1 53 53 SER HA H 1 4.94 0.02 . 1 . . . . 53 SER HA . 15456 1 677 . 1 1 53 53 SER HB2 H 1 3.72 0.02 . 2 . . . . 53 SER HB2 . 15456 1 678 . 1 1 53 53 SER HB3 H 1 3.97 0.02 . 2 . . . . 53 SER HB3 . 15456 1 679 . 1 1 53 53 SER C C 13 174.2 0.2 . 1 . . . . 53 SER C . 15456 1 680 . 1 1 53 53 SER CA C 13 58.2 0.2 . 1 . . . . 53 SER CA . 15456 1 681 . 1 1 53 53 SER CB C 13 64.8 0.2 . 1 . . . . 53 SER CB . 15456 1 682 . 1 1 53 53 SER N N 15 112.5 0.2 . 1 . . . . 53 SER N . 15456 1 683 . 1 1 54 54 ARG H H 1 7.38 0.02 . 1 . . . . 54 ARG H . 15456 1 684 . 1 1 54 54 ARG HA H 1 3.63 0.02 . 1 . . . . 54 ARG HA . 15456 1 685 . 1 1 54 54 ARG HB2 H 1 1.60 0.02 . 2 . . . . 54 ARG HB2 . 15456 1 686 . 1 1 54 54 ARG HB3 H 1 1.97 0.02 . 2 . . . . 54 ARG HB3 . 15456 1 687 . 1 1 54 54 ARG HD2 H 1 2.95 0.02 . 2 . . . . 54 ARG HD2 . 15456 1 688 . 1 1 54 54 ARG HD3 H 1 3.20 0.02 . 2 . . . . 54 ARG HD3 . 15456 1 689 . 1 1 54 54 ARG HE H 1 6.69 0.02 . 1 . . . . 54 ARG HE . 15456 1 690 . 1 1 54 54 ARG HG2 H 1 1.50 0.02 . 2 . . . . 54 ARG HG2 . 15456 1 691 . 1 1 54 54 ARG HG3 H 1 1.59 0.02 . 2 . . . . 54 ARG HG3 . 15456 1 692 . 1 1 54 54 ARG HH11 H 1 7.26 0.02 . 2 . . . . 54 ARG HH11 . 15456 1 693 . 1 1 54 54 ARG HH12 H 1 7.26 0.02 . 2 . . . . 54 ARG HH12 . 15456 1 694 . 1 1 54 54 ARG HH21 H 1 7.26 0.02 . 2 . . . . 54 ARG HH21 . 15456 1 695 . 1 1 54 54 ARG HH22 H 1 7.26 0.02 . 2 . . . . 54 ARG HH22 . 15456 1 696 . 1 1 54 54 ARG C C 13 177.2 0.2 . 1 . . . . 54 ARG C . 15456 1 697 . 1 1 54 54 ARG CA C 13 61.4 0.2 . 1 . . . . 54 ARG CA . 15456 1 698 . 1 1 54 54 ARG CB C 13 31.2 0.2 . 1 . . . . 54 ARG CB . 15456 1 699 . 1 1 54 54 ARG CD C 13 44.0 0.2 . 1 . . . . 54 ARG CD . 15456 1 700 . 1 1 54 54 ARG CG C 13 28.7 0.2 . 1 . . . . 54 ARG CG . 15456 1 701 . 1 1 54 54 ARG N N 15 122.1 0.2 . 1 . . . . 54 ARG N . 15456 1 702 . 1 1 54 54 ARG NE N 15 85.6 0.2 . 1 . . . . 54 ARG NE . 15456 1 703 . 1 1 55 55 GLN H H 1 9.01 0.02 . 1 . . . . 55 GLN H . 15456 1 704 . 1 1 55 55 GLN HA H 1 3.84 0.02 . 1 . . . . 55 GLN HA . 15456 1 705 . 1 1 55 55 GLN HB2 H 1 2.03 0.02 . 2 . . . . 55 GLN HB2 . 15456 1 706 . 1 1 55 55 GLN HB3 H 1 2.05 0.02 . 2 . . . . 55 GLN HB3 . 15456 1 707 . 1 1 55 55 GLN HE21 H 1 7.73 0.02 . 1 . . . . 55 GLN HE21 . 15456 1 708 . 1 1 55 55 GLN HE22 H 1 6.79 0.02 . 1 . . . . 55 GLN HE22 . 15456 1 709 . 1 1 55 55 GLN HG2 H 1 2.32 0.02 . 2 . . . . 55 GLN HG2 . 15456 1 710 . 1 1 55 55 GLN HG3 H 1 2.32 0.02 . 2 . . . . 55 GLN HG3 . 15456 1 711 . 1 1 55 55 GLN C C 13 178.0 0.2 . 1 . . . . 55 GLN C . 15456 1 712 . 1 1 55 55 GLN CA C 13 59.7 0.2 . 1 . . . . 55 GLN CA . 15456 1 713 . 1 1 55 55 GLN CB C 13 28.1 0.2 . 1 . . . . 55 GLN CB . 15456 1 714 . 1 1 55 55 GLN CD C 13 179.5 0.2 . 1 . . . . 55 GLN CD . 15456 1 715 . 1 1 55 55 GLN CG C 13 33.9 0.2 . 1 . . . . 55 GLN CG . 15456 1 716 . 1 1 55 55 GLN N N 15 118.0 0.2 . 1 . . . . 55 GLN N . 15456 1 717 . 1 1 55 55 GLN NE2 N 15 111.2 0.2 . 1 . . . . 55 GLN NE2 . 15456 1 718 . 1 1 56 56 ALA H H 1 8.28 0.02 . 1 . . . . 56 ALA H . 15456 1 719 . 1 1 56 56 ALA HA H 1 4.19 0.02 . 1 . . . . 56 ALA HA . 15456 1 720 . 1 1 56 56 ALA HB1 H 1 1.50 0.02 . 1 . . . . 56 ALA HB . 15456 1 721 . 1 1 56 56 ALA HB2 H 1 1.50 0.02 . 1 . . . . 56 ALA HB . 15456 1 722 . 1 1 56 56 ALA HB3 H 1 1.50 0.02 . 1 . . . . 56 ALA HB . 15456 1 723 . 1 1 56 56 ALA C C 13 181.2 0.2 . 1 . . . . 56 ALA C . 15456 1 724 . 1 1 56 56 ALA CA C 13 55.2 0.2 . 1 . . . . 56 ALA CA . 15456 1 725 . 1 1 56 56 ALA CB C 13 17.9 0.2 . 1 . . . . 56 ALA CB . 15456 1 726 . 1 1 56 56 ALA N N 15 122.3 0.2 . 1 . . . . 56 ALA N . 15456 1 727 . 1 1 57 57 VAL H H 1 8.15 0.02 . 1 . . . . 57 VAL H . 15456 1 728 . 1 1 57 57 VAL HA H 1 3.74 0.02 . 1 . . . . 57 VAL HA . 15456 1 729 . 1 1 57 57 VAL HB H 1 1.97 0.02 . 1 . . . . 57 VAL HB . 15456 1 730 . 1 1 57 57 VAL HG11 H 1 0.92 0.02 . 1 . . . . 57 VAL HG1 . 15456 1 731 . 1 1 57 57 VAL HG12 H 1 0.92 0.02 . 1 . . . . 57 VAL HG1 . 15456 1 732 . 1 1 57 57 VAL HG13 H 1 0.92 0.02 . 1 . . . . 57 VAL HG1 . 15456 1 733 . 1 1 57 57 VAL HG21 H 1 1.10 0.02 . 1 . . . . 57 VAL HG2 . 15456 1 734 . 1 1 57 57 VAL HG22 H 1 1.10 0.02 . 1 . . . . 57 VAL HG2 . 15456 1 735 . 1 1 57 57 VAL HG23 H 1 1.10 0.02 . 1 . . . . 57 VAL HG2 . 15456 1 736 . 1 1 57 57 VAL C C 13 178.9 0.2 . 1 . . . . 57 VAL C . 15456 1 737 . 1 1 57 57 VAL CA C 13 66.7 0.2 . 1 . . . . 57 VAL CA . 15456 1 738 . 1 1 57 57 VAL CB C 13 31.7 0.2 . 1 . . . . 57 VAL CB . 15456 1 739 . 1 1 57 57 VAL CG1 C 13 22.3 0.02 . 1 . . . . 57 VAL CG1 . 15456 1 740 . 1 1 57 57 VAL CG2 C 13 23.1 0.02 . 1 . . . . 57 VAL CG2 . 15456 1 741 . 1 1 57 57 VAL N N 15 119.6 0.2 . 1 . . . . 57 VAL N . 15456 1 742 . 1 1 58 58 ALA H H 1 8.37 0.02 . 1 . . . . 58 ALA H . 15456 1 743 . 1 1 58 58 ALA HA H 1 3.91 0.02 . 1 . . . . 58 ALA HA . 15456 1 744 . 1 1 58 58 ALA HB1 H 1 1.46 0.02 . 1 . . . . 58 ALA HB . 15456 1 745 . 1 1 58 58 ALA HB2 H 1 1.46 0.02 . 1 . . . . 58 ALA HB . 15456 1 746 . 1 1 58 58 ALA HB3 H 1 1.46 0.02 . 1 . . . . 58 ALA HB . 15456 1 747 . 1 1 58 58 ALA C C 13 179.5 0.2 . 1 . . . . 58 ALA C . 15456 1 748 . 1 1 58 58 ALA CA C 13 55.8 0.2 . 1 . . . . 58 ALA CA . 15456 1 749 . 1 1 58 58 ALA CB C 13 18.5 0.2 . 1 . . . . 58 ALA CB . 15456 1 750 . 1 1 58 58 ALA N N 15 123.0 0.2 . 1 . . . . 58 ALA N . 15456 1 751 . 1 1 59 59 GLU H H 1 8.63 0.02 . 1 . . . . 59 GLU H . 15456 1 752 . 1 1 59 59 GLU HA H 1 4.10 0.02 . 1 . . . . 59 GLU HA . 15456 1 753 . 1 1 59 59 GLU HB2 H 1 2.13 0.02 . 2 . . . . 59 GLU HB2 . 15456 1 754 . 1 1 59 59 GLU HB3 H 1 2.23 0.02 . 2 . . . . 59 GLU HB3 . 15456 1 755 . 1 1 59 59 GLU HG2 H 1 2.32 0.02 . 2 . . . . 59 GLU HG2 . 15456 1 756 . 1 1 59 59 GLU HG3 H 1 2.53 0.02 . 2 . . . . 59 GLU HG3 . 15456 1 757 . 1 1 59 59 GLU C C 13 179.4 0.2 . 1 . . . . 59 GLU C . 15456 1 758 . 1 1 59 59 GLU CA C 13 59.6 0.2 . 1 . . . . 59 GLU CA . 15456 1 759 . 1 1 59 59 GLU CB C 13 29.3 0.2 . 1 . . . . 59 GLU CB . 15456 1 760 . 1 1 59 59 GLU CG C 13 36.7 0.2 . 1 . . . . 59 GLU CG . 15456 1 761 . 1 1 59 59 GLU N N 15 118.4 0.2 . 1 . . . . 59 GLU N . 15456 1 762 . 1 1 60 60 GLN H H 1 8.28 0.02 . 1 . . . . 60 GLN H . 15456 1 763 . 1 1 60 60 GLN HA H 1 4.09 0.02 . 1 . . . . 60 GLN HA . 15456 1 764 . 1 1 60 60 GLN HB2 H 1 2.29 0.02 . 2 . . . . 60 GLN HB2 . 15456 1 765 . 1 1 60 60 GLN HB3 H 1 2.29 0.02 . 2 . . . . 60 GLN HB3 . 15456 1 766 . 1 1 60 60 GLN HE21 H 1 7.48 0.02 . 1 . . . . 60 GLN HE21 . 15456 1 767 . 1 1 60 60 GLN HE22 H 1 6.88 0.02 . 1 . . . . 60 GLN HE22 . 15456 1 768 . 1 1 60 60 GLN HG2 H 1 2.51 0.02 . 2 . . . . 60 GLN HG2 . 15456 1 769 . 1 1 60 60 GLN HG3 H 1 2.58 0.02 . 2 . . . . 60 GLN HG3 . 15456 1 770 . 1 1 60 60 GLN C C 13 178.7 0.2 . 1 . . . . 60 GLN C . 15456 1 771 . 1 1 60 60 GLN CA C 13 59.1 0.2 . 1 . . . . 60 GLN CA . 15456 1 772 . 1 1 60 60 GLN CB C 13 28.1 0.2 . 1 . . . . 60 GLN CB . 15456 1 773 . 1 1 60 60 GLN CD C 13 180.1 0.2 . 1 . . . . 60 GLN CD . 15456 1 774 . 1 1 60 60 GLN CG C 13 33.8 0.2 . 1 . . . . 60 GLN CG . 15456 1 775 . 1 1 60 60 GLN N N 15 120.4 0.2 . 1 . . . . 60 GLN N . 15456 1 776 . 1 1 60 60 GLN NE2 N 15 111.5 0.2 . 1 . . . . 60 GLN NE2 . 15456 1 777 . 1 1 61 61 PHE H H 1 8.40 0.02 . 1 . . . . 61 PHE H . 15456 1 778 . 1 1 61 61 PHE HA H 1 4.16 0.02 . 1 . . . . 61 PHE HA . 15456 1 779 . 1 1 61 61 PHE HB2 H 1 3.19 0.02 . 2 . . . . 61 PHE HB2 . 15456 1 780 . 1 1 61 61 PHE HB3 H 1 3.44 0.02 . 2 . . . . 61 PHE HB3 . 15456 1 781 . 1 1 61 61 PHE HD1 H 1 7.18 0.02 . 3 . . . . 61 PHE HD1 . 15456 1 782 . 1 1 61 61 PHE HD2 H 1 7.18 0.02 . 3 . . . . 61 PHE HD2 . 15456 1 783 . 1 1 61 61 PHE HE1 H 1 7.41 0.02 . 3 . . . . 61 PHE HE1 . 15456 1 784 . 1 1 61 61 PHE HE2 H 1 7.41 0.02 . 3 . . . . 61 PHE HE2 . 15456 1 785 . 1 1 61 61 PHE HZ H 1 6.94 0.02 . 1 . . . . 61 PHE HZ . 15456 1 786 . 1 1 61 61 PHE C C 13 177.6 0.2 . 1 . . . . 61 PHE C . 15456 1 787 . 1 1 61 61 PHE CA C 13 61.4 0.2 . 1 . . . . 61 PHE CA . 15456 1 788 . 1 1 61 61 PHE CB C 13 39.1 0.2 . 1 . . . . 61 PHE CB . 15456 1 789 . 1 1 61 61 PHE CD1 C 13 132.1 0.02 . 3 . . . . 61 PHE CD1 . 15456 1 790 . 1 1 61 61 PHE CD2 C 13 132.1 0.02 . 3 . . . . 61 PHE CD2 . 15456 1 791 . 1 1 61 61 PHE CE1 C 13 131.0 0.02 . 3 . . . . 61 PHE CE1 . 15456 1 792 . 1 1 61 61 PHE CE2 C 13 131.0 0.02 . 3 . . . . 61 PHE CE2 . 15456 1 793 . 1 1 61 61 PHE CZ C 13 129.1 0.2 . 1 . . . . 61 PHE CZ . 15456 1 794 . 1 1 61 61 PHE N N 15 122.0 0.2 . 1 . . . . 61 PHE N . 15456 1 795 . 1 1 62 62 ALA H H 1 8.62 0.02 . 1 . . . . 62 ALA H . 15456 1 796 . 1 1 62 62 ALA HA H 1 3.98 0.02 . 1 . . . . 62 ALA HA . 15456 1 797 . 1 1 62 62 ALA HB1 H 1 1.72 0.02 . 1 . . . . 62 ALA HB . 15456 1 798 . 1 1 62 62 ALA HB2 H 1 1.72 0.02 . 1 . . . . 62 ALA HB . 15456 1 799 . 1 1 62 62 ALA HB3 H 1 1.72 0.02 . 1 . . . . 62 ALA HB . 15456 1 800 . 1 1 62 62 ALA C C 13 179.7 0.2 . 1 . . . . 62 ALA C . 15456 1 801 . 1 1 62 62 ALA CA C 13 55.5 0.2 . 1 . . . . 62 ALA CA . 15456 1 802 . 1 1 62 62 ALA CB C 13 18.9 0.2 . 1 . . . . 62 ALA CB . 15456 1 803 . 1 1 62 62 ALA N N 15 122.0 0.2 . 1 . . . . 62 ALA N . 15456 1 804 . 1 1 63 63 LYS H H 1 8.47 0.02 . 1 . . . . 63 LYS H . 15456 1 805 . 1 1 63 63 LYS HA H 1 4.05 0.02 . 1 . . . . 63 LYS HA . 15456 1 806 . 1 1 63 63 LYS HB2 H 1 1.89 0.02 . 2 . . . . 63 LYS HB2 . 15456 1 807 . 1 1 63 63 LYS HB3 H 1 1.95 0.02 . 2 . . . . 63 LYS HB3 . 15456 1 808 . 1 1 63 63 LYS HD2 H 1 1.69 0.02 . 2 . . . . 63 LYS HD2 . 15456 1 809 . 1 1 63 63 LYS HD3 H 1 1.69 0.02 . 2 . . . . 63 LYS HD3 . 15456 1 810 . 1 1 63 63 LYS HE2 H 1 2.96 0.02 . 2 . . . . 63 LYS HE2 . 15456 1 811 . 1 1 63 63 LYS HE3 H 1 2.96 0.02 . 2 . . . . 63 LYS HE3 . 15456 1 812 . 1 1 63 63 LYS HG2 H 1 1.42 0.02 . 2 . . . . 63 LYS HG2 . 15456 1 813 . 1 1 63 63 LYS HG3 H 1 1.63 0.02 . 2 . . . . 63 LYS HG3 . 15456 1 814 . 1 1 63 63 LYS C C 13 179.2 0.2 . 1 . . . . 63 LYS C . 15456 1 815 . 1 1 63 63 LYS CA C 13 59.6 0.2 . 1 . . . . 63 LYS CA . 15456 1 816 . 1 1 63 63 LYS CB C 13 32.6 0.2 . 1 . . . . 63 LYS CB . 15456 1 817 . 1 1 63 63 LYS CD C 13 29.5 0.2 . 1 . . . . 63 LYS CD . 15456 1 818 . 1 1 63 63 LYS CE C 13 42.2 0.2 . 1 . . . . 63 LYS CE . 15456 1 819 . 1 1 63 63 LYS CG C 13 25.5 0.2 . 1 . . . . 63 LYS CG . 15456 1 820 . 1 1 63 63 LYS N N 15 119.5 0.2 . 1 . . . . 63 LYS N . 15456 1 821 . 1 1 64 64 ALA H H 1 8.00 0.02 . 1 . . . . 64 ALA H . 15456 1 822 . 1 1 64 64 ALA HA H 1 4.10 0.02 . 1 . . . . 64 ALA HA . 15456 1 823 . 1 1 64 64 ALA HB1 H 1 1.41 0.02 . 1 . . . . 64 ALA HB . 15456 1 824 . 1 1 64 64 ALA HB2 H 1 1.41 0.02 . 1 . . . . 64 ALA HB . 15456 1 825 . 1 1 64 64 ALA HB3 H 1 1.41 0.02 . 1 . . . . 64 ALA HB . 15456 1 826 . 1 1 64 64 ALA C C 13 180.7 0.2 . 1 . . . . 64 ALA C . 15456 1 827 . 1 1 64 64 ALA CA C 13 55.0 0.2 . 1 . . . . 64 ALA CA . 15456 1 828 . 1 1 64 64 ALA CB C 13 17.7 0.2 . 1 . . . . 64 ALA CB . 15456 1 829 . 1 1 64 64 ALA N N 15 122.0 0.2 . 1 . . . . 64 ALA N . 15456 1 830 . 1 1 65 65 LEU H H 1 7.83 0.02 . 1 . . . . 65 LEU H . 15456 1 831 . 1 1 65 65 LEU HA H 1 3.95 0.02 . 1 . . . . 65 LEU HA . 15456 1 832 . 1 1 65 65 LEU HB2 H 1 1.38 0.02 . 2 . . . . 65 LEU HB2 . 15456 1 833 . 1 1 65 65 LEU HB3 H 1 1.68 0.02 . 2 . . . . 65 LEU HB3 . 15456 1 834 . 1 1 65 65 LEU HD11 H 1 0.74 0.02 . 1 . . . . 65 LEU HD1 . 15456 1 835 . 1 1 65 65 LEU HD12 H 1 0.74 0.02 . 1 . . . . 65 LEU HD1 . 15456 1 836 . 1 1 65 65 LEU HD13 H 1 0.74 0.02 . 1 . . . . 65 LEU HD1 . 15456 1 837 . 1 1 65 65 LEU HD21 H 1 0.81 0.02 . 1 . . . . 65 LEU HD2 . 15456 1 838 . 1 1 65 65 LEU HD22 H 1 0.81 0.02 . 1 . . . . 65 LEU HD2 . 15456 1 839 . 1 1 65 65 LEU HD23 H 1 0.81 0.02 . 1 . . . . 65 LEU HD2 . 15456 1 840 . 1 1 65 65 LEU HG H 1 1.48 0.02 . 1 . . . . 65 LEU HG . 15456 1 841 . 1 1 65 65 LEU C C 13 178.9 0.2 . 1 . . . . 65 LEU C . 15456 1 842 . 1 1 65 65 LEU CA C 13 57.8 0.2 . 1 . . . . 65 LEU CA . 15456 1 843 . 1 1 65 65 LEU CB C 13 41.7 0.2 . 1 . . . . 65 LEU CB . 15456 1 844 . 1 1 65 65 LEU CD1 C 13 25.2 0.02 . 1 . . . . 65 LEU CD1 . 15456 1 845 . 1 1 65 65 LEU CD2 C 13 25.9 0.02 . 1 . . . . 65 LEU CD2 . 15456 1 846 . 1 1 65 65 LEU CG C 13 27.1 0.2 . 1 . . . . 65 LEU CG . 15456 1 847 . 1 1 65 65 LEU N N 15 120.6 0.2 . 1 . . . . 65 LEU N . 15456 1 848 . 1 1 66 66 ALA H H 1 7.99 0.02 . 1 . . . . 66 ALA H . 15456 1 849 . 1 1 66 66 ALA HA H 1 3.84 0.02 . 1 . . . . 66 ALA HA . 15456 1 850 . 1 1 66 66 ALA HB1 H 1 1.49 0.02 . 1 . . . . 66 ALA HB . 15456 1 851 . 1 1 66 66 ALA HB2 H 1 1.49 0.02 . 1 . . . . 66 ALA HB . 15456 1 852 . 1 1 66 66 ALA HB3 H 1 1.49 0.02 . 1 . . . . 66 ALA HB . 15456 1 853 . 1 1 66 66 ALA C C 13 180.3 0.2 . 1 . . . . 66 ALA C . 15456 1 854 . 1 1 66 66 ALA CA C 13 55.5 0.2 . 1 . . . . 66 ALA CA . 15456 1 855 . 1 1 66 66 ALA CB C 13 17.9 0.2 . 1 . . . . 66 ALA CB . 15456 1 856 . 1 1 66 66 ALA N N 15 120.9 0.2 . 1 . . . . 66 ALA N . 15456 1 857 . 1 1 67 67 GLN H H 1 8.14 0.02 . 1 . . . . 67 GLN H . 15456 1 858 . 1 1 67 67 GLN HA H 1 4.07 0.02 . 1 . . . . 67 GLN HA . 15456 1 859 . 1 1 67 67 GLN HB2 H 1 2.11 0.02 . 2 . . . . 67 GLN HB2 . 15456 1 860 . 1 1 67 67 GLN HB3 H 1 2.18 0.02 . 2 . . . . 67 GLN HB3 . 15456 1 861 . 1 1 67 67 GLN HE21 H 1 7.46 0.02 . 1 . . . . 67 GLN HE21 . 15456 1 862 . 1 1 67 67 GLN HE22 H 1 6.91 0.02 . 1 . . . . 67 GLN HE22 . 15456 1 863 . 1 1 67 67 GLN HG2 H 1 2.46 0.02 . 2 . . . . 67 GLN HG2 . 15456 1 864 . 1 1 67 67 GLN HG3 H 1 2.46 0.02 . 2 . . . . 67 GLN HG3 . 15456 1 865 . 1 1 67 67 GLN C C 13 178.4 0.2 . 1 . . . . 67 GLN C . 15456 1 866 . 1 1 67 67 GLN CA C 13 58.3 0.2 . 1 . . . . 67 GLN CA . 15456 1 867 . 1 1 67 67 GLN CB C 13 28.4 0.2 . 1 . . . . 67 GLN CB . 15456 1 868 . 1 1 67 67 GLN CD C 13 180.2 0.2 . 1 . . . . 67 GLN CD . 15456 1 869 . 1 1 67 67 GLN CG C 13 33.9 0.2 . 1 . . . . 67 GLN CG . 15456 1 870 . 1 1 67 67 GLN N N 15 116.6 0.2 . 1 . . . . 67 GLN N . 15456 1 871 . 1 1 67 67 GLN NE2 N 15 112.2 0.2 . 1 . . . . 67 GLN NE2 . 15456 1 872 . 1 1 68 68 SER H H 1 8.12 0.02 . 1 . . . . 68 SER H . 15456 1 873 . 1 1 68 68 SER HA H 1 4.22 0.02 . 1 . . . . 68 SER HA . 15456 1 874 . 1 1 68 68 SER HB2 H 1 3.99 0.02 . 2 . . . . 68 SER HB2 . 15456 1 875 . 1 1 68 68 SER HB3 H 1 3.99 0.02 . 2 . . . . 68 SER HB3 . 15456 1 876 . 1 1 68 68 SER C C 13 176.5 0.2 . 1 . . . . 68 SER C . 15456 1 877 . 1 1 68 68 SER CA C 13 61.5 0.2 . 1 . . . . 68 SER CA . 15456 1 878 . 1 1 68 68 SER CB C 13 63.0 0.2 . 1 . . . . 68 SER CB . 15456 1 879 . 1 1 68 68 SER N N 15 116.7 0.2 . 1 . . . . 68 SER N . 15456 1 880 . 1 1 69 69 VAL H H 1 7.66 0.02 . 1 . . . . 69 VAL H . 15456 1 881 . 1 1 69 69 VAL HA H 1 3.86 0.02 . 1 . . . . 69 VAL HA . 15456 1 882 . 1 1 69 69 VAL HB H 1 2.10 0.02 . 1 . . . . 69 VAL HB . 15456 1 883 . 1 1 69 69 VAL HG11 H 1 0.82 0.02 . 1 . . . . 69 VAL HG1 . 15456 1 884 . 1 1 69 69 VAL HG12 H 1 0.82 0.02 . 1 . . . . 69 VAL HG1 . 15456 1 885 . 1 1 69 69 VAL HG13 H 1 0.82 0.02 . 1 . . . . 69 VAL HG1 . 15456 1 886 . 1 1 69 69 VAL HG21 H 1 0.93 0.02 . 1 . . . . 69 VAL HG2 . 15456 1 887 . 1 1 69 69 VAL HG22 H 1 0.93 0.02 . 1 . . . . 69 VAL HG2 . 15456 1 888 . 1 1 69 69 VAL HG23 H 1 0.93 0.02 . 1 . . . . 69 VAL HG2 . 15456 1 889 . 1 1 69 69 VAL C C 13 177.4 0.2 . 1 . . . . 69 VAL C . 15456 1 890 . 1 1 69 69 VAL CA C 13 64.9 0.2 . 1 . . . . 69 VAL CA . 15456 1 891 . 1 1 69 69 VAL CB C 13 31.9 0.2 . 1 . . . . 69 VAL CB . 15456 1 892 . 1 1 69 69 VAL CG1 C 13 21.2 0.02 . 1 . . . . 69 VAL CG1 . 15456 1 893 . 1 1 69 69 VAL CG2 C 13 22.5 0.02 . 1 . . . . 69 VAL CG2 . 15456 1 894 . 1 1 69 69 VAL N N 15 119.8 0.2 . 1 . . . . 69 VAL N . 15456 1 895 . 1 1 70 70 LYS H H 1 7.86 0.02 . 1 . . . . 70 LYS H . 15456 1 896 . 1 1 70 70 LYS HA H 1 4.04 0.02 . 1 . . . . 70 LYS HA . 15456 1 897 . 1 1 70 70 LYS HB2 H 1 1.90 0.02 . 2 . . . . 70 LYS HB2 . 15456 1 898 . 1 1 70 70 LYS HB3 H 1 1.90 0.02 . 2 . . . . 70 LYS HB3 . 15456 1 899 . 1 1 70 70 LYS HD2 H 1 1.66 0.02 . 2 . . . . 70 LYS HD2 . 15456 1 900 . 1 1 70 70 LYS HD3 H 1 1.66 0.02 . 2 . . . . 70 LYS HD3 . 15456 1 901 . 1 1 70 70 LYS HE2 H 1 2.96 0.02 . 2 . . . . 70 LYS HE2 . 15456 1 902 . 1 1 70 70 LYS HE3 H 1 2.96 0.02 . 2 . . . . 70 LYS HE3 . 15456 1 903 . 1 1 70 70 LYS HG2 H 1 1.38 0.02 . 2 . . . . 70 LYS HG2 . 15456 1 904 . 1 1 70 70 LYS HG3 H 1 1.47 0.02 . 2 . . . . 70 LYS HG3 . 15456 1 905 . 1 1 70 70 LYS C C 13 178.4 0.2 . 1 . . . . 70 LYS C . 15456 1 906 . 1 1 70 70 LYS CA C 13 59.2 0.2 . 1 . . . . 70 LYS CA . 15456 1 907 . 1 1 70 70 LYS CB C 13 32.8 0.2 . 1 . . . . 70 LYS CB . 15456 1 908 . 1 1 70 70 LYS CD C 13 29.5 0.2 . 1 . . . . 70 LYS CD . 15456 1 909 . 1 1 70 70 LYS CE C 13 42.2 0.2 . 1 . . . . 70 LYS CE . 15456 1 910 . 1 1 70 70 LYS CG C 13 25.0 0.2 . 1 . . . . 70 LYS CG . 15456 1 911 . 1 1 70 70 LYS N N 15 121.3 0.2 . 1 . . . . 70 LYS N . 15456 1 912 . 1 1 71 71 SER H H 1 8.39 0.02 . 1 . . . . 71 SER H . 15456 1 913 . 1 1 71 71 SER HA H 1 4.28 0.02 . 1 . . . . 71 SER HA . 15456 1 914 . 1 1 71 71 SER HB2 H 1 3.94 0.02 . 2 . . . . 71 SER HB2 . 15456 1 915 . 1 1 71 71 SER HB3 H 1 3.94 0.02 . 2 . . . . 71 SER HB3 . 15456 1 916 . 1 1 71 71 SER C C 13 176.0 0.2 . 1 . . . . 71 SER C . 15456 1 917 . 1 1 71 71 SER CA C 13 60.7 0.2 . 1 . . . . 71 SER CA . 15456 1 918 . 1 1 71 71 SER CB C 13 63.3 0.2 . 1 . . . . 71 SER CB . 15456 1 919 . 1 1 71 71 SER N N 15 114.4 0.2 . 1 . . . . 71 SER N . 15456 1 920 . 1 1 72 72 ASN H H 1 7.94 0.02 . 1 . . . . 72 ASN H . 15456 1 921 . 1 1 72 72 ASN HA H 1 4.63 0.02 . 1 . . . . 72 ASN HA . 15456 1 922 . 1 1 72 72 ASN HB2 H 1 2.87 0.02 . 2 . . . . 72 ASN HB2 . 15456 1 923 . 1 1 72 72 ASN HB3 H 1 2.87 0.02 . 2 . . . . 72 ASN HB3 . 15456 1 924 . 1 1 72 72 ASN HD21 H 1 7.76 0.02 . 1 . . . . 72 ASN HD21 . 15456 1 925 . 1 1 72 72 ASN HD22 H 1 6.90 0.02 . 1 . . . . 72 ASN HD22 . 15456 1 926 . 1 1 72 72 ASN C C 13 176.7 0.2 . 1 . . . . 72 ASN C . 15456 1 927 . 1 1 72 72 ASN CA C 13 55.0 0.2 . 1 . . . . 72 ASN CA . 15456 1 928 . 1 1 72 72 ASN CB C 13 39.0 0.2 . 1 . . . . 72 ASN CB . 15456 1 929 . 1 1 72 72 ASN CG C 13 176.7 0.2 . 1 . . . . 72 ASN CG . 15456 1 930 . 1 1 72 72 ASN N N 15 119.7 0.2 . 1 . . . . 72 ASN N . 15456 1 931 . 1 1 72 72 ASN ND2 N 15 112.8 0.2 . 1 . . . . 72 ASN ND2 . 15456 1 932 . 1 1 73 73 LEU H H 1 7.90 0.02 . 1 . . . . 73 LEU H . 15456 1 933 . 1 1 73 73 LEU HA H 1 4.18 0.02 . 1 . . . . 73 LEU HA . 15456 1 934 . 1 1 73 73 LEU HB2 H 1 1.55 0.02 . 2 . . . . 73 LEU HB2 . 15456 1 935 . 1 1 73 73 LEU HB3 H 1 1.86 0.02 . 2 . . . . 73 LEU HB3 . 15456 1 936 . 1 1 73 73 LEU HD11 H 1 0.95 0.02 . 1 . . . . 73 LEU HD1 . 15456 1 937 . 1 1 73 73 LEU HD12 H 1 0.95 0.02 . 1 . . . . 73 LEU HD1 . 15456 1 938 . 1 1 73 73 LEU HD13 H 1 0.95 0.02 . 1 . . . . 73 LEU HD1 . 15456 1 939 . 1 1 73 73 LEU HD21 H 1 0.92 0.02 . 1 . . . . 73 LEU HD2 . 15456 1 940 . 1 1 73 73 LEU HD22 H 1 0.92 0.02 . 1 . . . . 73 LEU HD2 . 15456 1 941 . 1 1 73 73 LEU HD23 H 1 0.92 0.02 . 1 . . . . 73 LEU HD2 . 15456 1 942 . 1 1 73 73 LEU HG H 1 1.80 0.02 . 1 . . . . 73 LEU HG . 15456 1 943 . 1 1 73 73 LEU C C 13 178.4 0.2 . 1 . . . . 73 LEU C . 15456 1 944 . 1 1 73 73 LEU CA C 13 56.7 0.2 . 1 . . . . 73 LEU CA . 15456 1 945 . 1 1 73 73 LEU CB C 13 42.3 0.2 . 1 . . . . 73 LEU CB . 15456 1 946 . 1 1 73 73 LEU CD1 C 13 26.1 0.02 . 1 . . . . 73 LEU CD1 . 15456 1 947 . 1 1 73 73 LEU CD2 C 13 23.9 0.02 . 1 . . . . 73 LEU CD2 . 15456 1 948 . 1 1 73 73 LEU CG C 13 26.9 0.2 . 1 . . . . 73 LEU CG . 15456 1 949 . 1 1 73 73 LEU N N 15 121.0 0.2 . 1 . . . . 73 LEU N . 15456 1 950 . 1 1 74 74 GLU H H 1 8.06 0.02 . 1 . . . . 74 GLU H . 15456 1 951 . 1 1 74 74 GLU HA H 1 4.12 0.02 . 1 . . . . 74 GLU HA . 15456 1 952 . 1 1 74 74 GLU HB2 H 1 1.96 0.02 . 2 . . . . 74 GLU HB2 . 15456 1 953 . 1 1 74 74 GLU HB3 H 1 1.96 0.02 . 2 . . . . 74 GLU HB3 . 15456 1 954 . 1 1 74 74 GLU HG2 H 1 2.20 0.02 . 2 . . . . 74 GLU HG2 . 15456 1 955 . 1 1 74 74 GLU HG3 H 1 2.32 0.02 . 2 . . . . 74 GLU HG3 . 15456 1 956 . 1 1 74 74 GLU C C 13 177.1 0.2 . 1 . . . . 74 GLU C . 15456 1 957 . 1 1 74 74 GLU CA C 13 57.4 0.2 . 1 . . . . 74 GLU CA . 15456 1 958 . 1 1 74 74 GLU CB C 13 29.9 0.2 . 1 . . . . 74 GLU CB . 15456 1 959 . 1 1 74 74 GLU CG C 13 36.1 0.2 . 1 . . . . 74 GLU CG . 15456 1 960 . 1 1 74 74 GLU N N 15 119.3 0.2 . 1 . . . . 74 GLU N . 15456 1 961 . 1 1 75 75 HIS H H 1 8.14 0.02 . 1 . . . . 75 HIS H . 15456 1 962 . 1 1 75 75 HIS HA H 1 4.59 0.02 . 1 . . . . 75 HIS HA . 15456 1 963 . 1 1 75 75 HIS HB2 H 1 3.13 0.02 . 2 . . . . 75 HIS HB2 . 15456 1 964 . 1 1 75 75 HIS HB3 H 1 3.20 0.02 . 2 . . . . 75 HIS HB3 . 15456 1 965 . 1 1 75 75 HIS HD2 H 1 7.20 0.02 . 1 . . . . 75 HIS HD2 . 15456 1 966 . 1 1 75 75 HIS C C 13 174.9 0.2 . 1 . . . . 75 HIS C . 15456 1 967 . 1 1 75 75 HIS CA C 13 56.1 0.2 . 1 . . . . 75 HIS CA . 15456 1 968 . 1 1 75 75 HIS CB C 13 29.0 0.2 . 1 . . . . 75 HIS CB . 15456 1 969 . 1 1 75 75 HIS CD2 C 13 120.0 0.2 . 1 . . . . 75 HIS CD2 . 15456 1 970 . 1 1 75 75 HIS N N 15 117.5 0.2 . 1 . . . . 75 HIS N . 15456 1 971 . 1 1 76 76 HIS H H 1 8.24 0.02 . 1 . . . . 76 HIS H . 15456 1 972 . 1 1 76 76 HIS C C 13 174.5 0.2 . 1 . . . . 76 HIS C . 15456 1 973 . 1 1 76 76 HIS CA C 13 55.9 0.2 . 1 . . . . 76 HIS CA . 15456 1 974 . 1 1 76 76 HIS CB C 13 29.3 0.2 . 1 . . . . 76 HIS CB . 15456 1 975 . 1 1 76 76 HIS N N 15 118.3 0.2 . 1 . . . . 76 HIS N . 15456 1 976 . 1 1 77 77 HIS H H 1 8.40 0.02 . 1 . . . . 77 HIS H . 15456 1 977 . 1 1 77 77 HIS HA H 1 4.64 0.02 . 1 . . . . 77 HIS HA . 15456 1 978 . 1 1 77 77 HIS HB2 H 1 3.12 0.02 . 2 . . . . 77 HIS HB2 . 15456 1 979 . 1 1 77 77 HIS HB3 H 1 3.20 0.02 . 2 . . . . 77 HIS HB3 . 15456 1 980 . 1 1 77 77 HIS C C 13 173.7 0.2 . 1 . . . . 77 HIS C . 15456 1 981 . 1 1 77 77 HIS CA C 13 55.7 0.2 . 1 . . . . 77 HIS CA . 15456 1 982 . 1 1 77 77 HIS CB C 13 29.7 0.2 . 1 . . . . 77 HIS CB . 15456 1 983 . 1 1 77 77 HIS N N 15 119.3 0.2 . 1 . . . . 77 HIS N . 15456 1 984 . 1 1 78 78 HIS H H 1 8.33 0.02 . 1 . . . . 78 HIS H . 15456 1 985 . 1 1 78 78 HIS CA C 13 57.2 0.2 . 1 . . . . 78 HIS CA . 15456 1 986 . 1 1 78 78 HIS CB C 13 29.9 0.2 . 1 . . . . 78 HIS CB . 15456 1 987 . 1 1 78 78 HIS N N 15 125.4 0.2 . 1 . . . . 78 HIS N . 15456 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 15456 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_NC _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Number_of_spectral_dimensions . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 110.422 8.805 7.126 61213 110.450 4.208 7.035 226839 110.463 2.162 7.121 184665 110.479 4.560 7.046 272437 110.483 4.200 7.114 213033 110.493 0.869 7.040 555461 110.507 2.605 7.116 531944 110.508 2.308 7.121 173806 110.508 2.842 7.041 367157 110.509 0.841 7.117 760411 110.509 4.546 7.117 328684 110.511 2.584 7.042 360013 110.516 2.856 7.119 543312 110.518 8.177 7.041 262892 110.524 8.180 7.116 494358 110.531 3.924 7.116 325420 110.533 2.144 7.043 259464 110.585 2.691 7.038 185502 110.617 3.955 7.043 137743 111.152 0.935 6.786 329735 111.153 0.842 6.789 224038 111.157 1.900 7.721 499609 111.173 1.480 7.724 737102 111.176 2.318 7.723 2672464 111.177 6.783 7.723 24610388 111.178 7.722 6.785 21760276 111.181 1.493 6.786 662993 111.183 3.837 7.725 469837 111.190 2.318 6.785 1220010 111.192 1.907 6.785 563422 111.206 1.622 7.721 256064 111.208 3.843 6.790 448574 111.210 2.074 6.785 421480 111.214 2.028 7.722 470829 111.233 0.932 7.720 346171 111.243 4.003 7.721 265134 111.268 4.036 6.786 353731 111.460 1.390 6.887 129643 111.504 6.815 7.728 -1822946 111.543 2.554 7.479 513845 111.550 7.473 6.882 27034934 111.550 6.885 7.480 34394084 111.566 2.548 6.881 383013 111.567 1.683 6.895 157809 111.581 1.465 6.883 171176 111.585 1.436 7.475 328036 111.585 4.090 6.886 157502 111.586 1.704 7.469 167373 111.587 4.124 7.473 277027 111.632 3.747 7.472 183853 111.729 7.660 7.066 20018898 111.729 0.648 7.661 319595 111.736 2.390 7.660 1466533 111.737 2.398 7.066 1008233 111.738 7.060 7.660 22932254 111.781 0.648 7.070 220870 112.127 3.971 7.457 264390 112.158 2.464 7.458 1095951 112.159 1.922 7.458 177079 112.177 4.059 7.459 360798 112.185 1.923 6.910 230572 112.188 3.956 6.908 235990 112.190 1.447 7.463 173333 112.191 1.659 6.908 343196 112.200 1.400 6.913 289353 112.204 1.657 7.458 217674 112.297 2.411 6.899 375724 112.336 2.869 7.765 645474 112.353 6.909 7.766 3641339 112.372 4.159 6.896 233652 112.406 7.526 6.893 31158112 112.414 6.893 7.531 37000876 112.454 2.384 7.531 757434 112.482 3.713 7.775 2668770 112.484 2.046 7.774 1792538 112.490 3.958 7.777 1443148 112.490 7.382 7.776 5264490 112.491 9.475 7.776 2041921 112.491 4.930 7.775 1719617 112.491 8.996 7.780 440878 112.494 2.384 7.774 857045 112.497 1.576 7.775 674608 112.502 4.207 7.775 794140 112.505 1.004 7.775 711246 112.534 4.633 7.776 233958 112.817 2.866 7.760 1857657 112.830 2.864 6.902 1266441 112.831 3.862 6.901 164087 112.834 6.897 7.763 23675880 112.836 7.758 6.902 23352544 112.865 4.617 6.901 306064 113.278 4.536 7.733 340654 113.282 4.538 6.965 262119 113.288 6.962 7.732 30637326 113.292 7.728 6.965 25543724 113.297 2.871 7.733 2096855 113.301 2.871 6.965 908364 113.357 2.293 8.162 148794 113.418 8.559 8.187 181054 113.494 2.355 8.180 495368 113.500 4.530 8.182 2323544 113.501 8.179 8.181 37234080 113.502 8.916 8.180 1726255 113.502 7.943 8.181 3208292 113.507 1.267 8.179 1708272 113.508 2.093 8.177 473301 113.509 2.872 8.179 2572622 113.513 4.148 8.180 4632214 113.521 3.987 8.270 410186 113.531 3.980 8.184 1479048 113.533 4.547 8.266 996838 113.534 0.918 8.268 983997 113.543 3.261 8.267 688841 113.546 0.255 8.267 887209 113.550 8.261 8.268 18579398 113.553 7.831 8.268 1896863 113.553 3.522 8.268 1582018 113.554 2.550 8.267 182920 113.555 4.169 8.267 1902065 113.556 2.276 8.267 2363644 113.557 8.420 8.266 1025610 113.563 1.116 8.267 1455732 113.564 0.746 8.268 975339 113.623 2.830 8.264 202819 113.787 7.754 7.403 819914 113.787 1.202 7.406 416156 113.795 1.852 7.404 1528319 113.796 2.143 7.399 368346 113.799 4.034 7.405 1200054 113.799 4.453 7.405 2092867 113.803 3.425 7.405 2077229 113.804 7.626 7.405 1307030 113.805 2.917 7.404 3410519 113.808 8.978 7.404 2545956 113.810 8.192 7.404 3684434 113.811 2.000 7.405 1320232 113.812 1.368 7.404 598633 113.815 3.875 7.404 844845 113.824 0.529 7.406 499486 113.824 4.143 7.409 549657 113.840 3.605 7.403 393792 113.860 1.604 7.406 301548 113.871 0.914 7.399 258545 113.987 2.949 7.737 379271 113.991 3.746 7.740 641008 114.014 1.532 7.740 2408263 114.017 2.086 7.740 1257864 114.017 1.846 7.740 2034156 114.019 8.208 8.212 17131048 114.024 1.676 8.209 1368370 114.026 4.266 7.739 2072293 114.028 1.687 7.740 2767140 114.035 8.192 7.739 3441179 114.036 4.616 8.210 1567110 114.038 3.941 7.740 927458 114.041 1.868 8.210 2649265 114.042 4.268 8.211 733322 114.044 0.940 7.736 302474 114.044 3.846 8.215 471302 114.044 7.745 8.211 3027261 114.045 2.408 7.738 235914 114.045 1.344 8.210 1309741 114.046 7.639 8.210 3870004 114.048 2.050 8.210 1412517 114.049 3.955 8.211 517563 114.050 1.535 8.210 1524300 114.052 2.466 8.210 411159 114.054 7.406 7.736 448906 114.055 4.627 7.746 183957 114.057 0.992 8.209 833128 114.383 6.940 8.390 193722 114.415 7.897 8.386 4005030 114.416 4.265 8.386 3684617 114.420 3.950 8.386 6518322 114.421 2.464 8.386 233648 114.421 1.391 8.387 588708 114.425 1.897 8.385 3821443 114.429 2.111 8.387 383620 114.436 0.836 8.385 258189 114.437 2.876 8.386 337734 114.444 7.675 8.383 566944 114.468 1.654 8.388 426910 114.516 0.908 8.382 258728 114.568 7.834 8.084 742274 114.568 0.566 8.085 232236 114.569 4.260 8.085 2991931 114.571 1.500 8.084 646968 114.572 7.108 8.086 3457789 114.574 3.968 8.085 6566036 114.577 8.543 8.085 2827705 114.579 8.081 8.084 33347874 114.587 3.546 8.085 353535 114.590 2.331 8.085 620448 114.595 1.289 8.084 388925 114.610 3.633 8.083 290236 114.610 4.143 8.088 1322679 114.662 2.065 8.093 2281435 114.754 0.907 8.097 326109 114.905 1.701 8.112 432945 114.913 2.945 8.118 309502 114.928 6.716 8.110 211787 114.940 1.957 8.113 3311307 114.942 8.415 8.113 1854056 114.946 3.255 8.118 195199 114.947 7.738 8.112 2062149 114.957 2.406 8.114 1306062 114.974 1.103 8.111 1095777 114.980 0.687 8.111 567262 115.031 4.306 8.117 478119 115.031 3.530 8.117 352045 115.884 2.007 8.422 247236 115.939 7.982 8.424 347287 115.948 7.537 8.423 2119881 115.950 0.641 8.423 772445 115.951 2.183 8.422 372852 115.952 8.859 8.422 432671 115.952 0.869 8.424 1536969 115.958 4.186 8.423 3306018 115.959 3.854 8.423 1805662 115.963 1.296 8.422 806428 115.964 3.556 8.422 1580124 115.965 1.468 8.423 1521110 115.967 1.201 8.422 918352 115.969 1.764 8.422 208760 115.972 3.980 8.420 862725 116.265 1.758 7.632 253722 116.282 0.644 7.633 222956 116.285 3.209 7.629 227351 116.300 3.676 7.632 955302 116.300 2.112 7.631 5157662 116.301 3.922 7.636 1081219 116.302 1.482 7.631 3179264 116.303 4.023 7.630 2616691 116.306 7.966 7.631 2155848 116.306 7.631 7.632 27197482 116.313 0.527 7.632 364830 116.315 2.327 7.631 1384813 116.316 8.108 7.630 2887719 116.317 2.599 7.630 2038744 116.322 0.930 7.630 776835 116.352 4.258 7.634 272528 116.392 8.479 7.632 305924 116.420 1.141 7.628 439815 116.568 3.842 8.151 1026358 116.586 2.454 8.148 1660717 116.589 1.486 8.147 3446229 116.597 2.149 8.145 5786279 116.609 4.055 8.153 3994923 116.611 1.639 8.144 639696 116.654 0.748 8.132 290250 116.681 1.112 8.117 241721 116.683 1.899 8.134 481688 116.706 7.463 8.136 355459 116.706 4.000 8.124 6479813 116.706 1.370 8.118 406502 116.709 7.665 8.123 2710014 116.717 4.221 8.123 2728906 116.728 7.832 8.129 1130186 116.731 0.927 8.122 454841 116.776 7.091 8.145 176776 116.803 3.607 7.610 670334 116.810 8.974 7.618 190196 116.812 7.604 7.611 12523697 116.814 3.879 7.610 1220584 116.817 8.164 7.611 1576389 116.819 1.583 7.610 1002080 116.822 2.481 7.609 1540426 116.823 1.997 7.611 2971526 116.831 0.909 7.611 1900516 116.834 1.143 7.610 738038 116.877 3.994 7.610 942309 117.464 1.954 8.145 1295682 117.470 7.913 8.151 318284 117.480 7.186 8.139 254988 117.487 4.590 8.145 2607034 117.491 3.138 8.145 2953502 117.502 4.116 8.145 2361318 117.512 8.141 8.144 28571768 117.516 7.421 8.141 177424 117.843 3.913 8.035 1299473 117.843 0.821 8.035 2290758 117.845 1.096 8.036 1438501 117.846 1.756 8.035 4795825 117.847 1.430 8.035 1967029 117.852 7.105 8.034 1909601 117.852 3.218 8.034 1392740 117.853 3.669 8.038 609056 117.856 0.525 8.033 558698 117.856 8.028 8.034 13635806 117.857 3.555 8.038 345023 117.862 7.616 8.038 373923 117.993 3.633 9.014 699616 118.001 2.311 9.013 1399895 118.002 7.384 9.013 1456046 118.004 7.760 9.015 398485 118.004 1.571 9.015 1853381 118.005 2.034 9.014 6318072 118.006 3.841 9.014 2575591 118.007 9.011 9.014 27907378 118.010 0.941 9.014 1462486 118.011 8.285 9.015 3167292 118.017 1.492 9.016 1422306 118.017 8.145 9.012 450878 118.020 4.188 9.019 408297 118.021 3.905 8.758 1395388 118.026 1.320 8.754 2802788 118.028 1.928 8.754 2925647 118.030 2.072 8.754 2236917 118.033 0.928 8.754 1548054 118.035 3.986 8.752 2140615 118.042 0.758 8.754 1470163 118.057 1.516 8.423 438978 118.059 3.523 8.412 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124.282 6.786 7.537 394431 124.282 0.636 7.539 971943 124.286 7.537 7.540 14266322 124.288 2.196 7.538 1211697 124.288 8.872 7.540 1768586 124.289 3.965 7.540 1563527 124.295 0.886 7.539 2163068 124.302 1.470 7.539 1994259 124.305 8.417 7.540 2030578 124.307 7.989 7.535 159500 124.331 3.509 7.535 425644 124.345 2.766 7.536 357197 124.649 3.055 7.267 198459 125.113 1.835 8.569 679754 125.114 2.023 8.569 2146208 125.117 4.185 8.569 7161783 125.118 2.383 8.569 994354 125.119 4.395 8.567 1721260 125.185 3.811 8.565 355591 125.197 8.223 8.567 2105710 125.277 1.434 8.570 242969 125.280 2.467 8.560 164187 125.381 4.634 8.327 2443207 125.395 3.186 8.327 1060321 125.423 4.465 8.324 668883 125.462 7.301 8.324 343783 125.492 7.977 8.325 1031449 125.548 1.982 6.696 647660 125.552 3.730 6.696 1048420 125.556 3.192 6.695 695033 125.557 2.462 6.695 425989 125.559 1.574 6.695 1334508 125.568 7.260 6.698 646967 125.571 2.948 6.697 832312 125.587 1.001 6.691 447001 125.595 7.627 6.697 218025 125.617 7.423 8.782 564902 125.617 0.766 8.784 553556 125.619 0.757 6.696 237420 125.629 3.948 8.782 2970930 125.631 1.303 8.782 822313 125.633 3.630 8.782 1727323 125.635 2.075 8.782 1003514 125.637 0.919 8.781 714888 125.638 2.844 8.777 167079 125.638 8.775 8.782 13209863 125.642 6.937 8.783 416214 125.642 8.172 8.782 1481588 125.643 2.549 8.784 189909 125.644 4.192 8.782 462246 125.657 8.418 8.780 424305 125.668 7.069 8.779 234028 ; 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 1519.0 . . . 15456 1 2 H 1 H 2 7500 . . . 15456 1 3 H 1 HN 1 12001.2 . . . 15456 1 stop_ save_ save_c13_noesy_aliph _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode c13_noesy_aliph _Spectral_peak_list.Entry_ID 15456 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_NC _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY (aliph)' _Spectral_peak_list.Number_of_spectral_dimensions . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 31.093 0.832 3.905 941200 31.093 0.920 2.281 1249962 31.093 8.148 4.106 420232 31.093 7.840 4.109 259442 31.093 1.475 3.932 2239500 31.093 1.937 3.932 519264 31.093 8.728 3.896 440597 31.093 1.349 3.903 1506607 31.093 0.751 2.281 642707 31.093 7.830 2.275 914433 31.093 0.260 2.282 1001814 31.093 8.267 2.282 674376 31.093 0.957 1.986 616098 31.093 1.592 1.983 3323613 31.093 8.006 4.105 996762 31.093 1.417 4.105 2994333 31.093 2.151 4.107 804312 31.190 7.775 1.986 256946 31.207 8.377 4.193 527606 31.207 3.192 1.595 434884 31.207 8.633 4.192 883094 31.209 2.953 1.982 325907 31.209 1.495 4.191 7496831 31.220 2.229 4.192 1821456 31.220 8.291 4.191 2723698 31.221 2.949 1.599 504327 31.227 6.694 1.986 495760 31.242 0.953 1.598 943948 31.242 6.695 1.595 475145 31.242 9.012 1.600 466561 31.245 7.387 1.983 1433092 31.248 3.200 1.984 304472 31.250 7.389 1.598 967326 31.251 3.637 1.597 951767 31.261 2.520 4.194 347079 31.265 9.007 1.984 405018 31.275 1.033 4.602 221414 31.282 3.636 1.984 1134012 31.290 7.768 1.596 152912 31.293 8.153 4.192 577764 31.299 2.588 3.900 517124 31.305 2.851 3.901 834432 31.310 1.343 3.901 3893247 31.313 7.636 3.932 611941 31.318 1.091 3.904 1025716 31.325 8.718 3.900 1231660 31.329 0.833 3.908 2325074 31.334 0.514 3.930 1575531 31.335 1.757 3.912 1210264 31.347 7.970 3.931 1797042 31.349 1.935 3.932 1154336 31.351 8.485 3.935 734518 31.354 1.483 3.931 6456262 31.437 1.714 3.855 588220 31.442 7.968 3.981 746127 31.442 8.466 3.980 753780 31.452 2.051 4.617 1799188 31.454 1.712 3.982 7401628 31.455 8.622 3.981 1713824 31.459 7.837 3.981 654525 31.463 8.143 3.845 942241 31.464 7.180 3.978 703731 31.470 1.356 4.613 1365566 31.485 2.101 3.845 1087750 31.496 1.489 3.844 7747286 31.499 3.605 2.487 1235785 31.500 7.998 3.845 1916203 31.517 1.146 2.488 2693303 31.519 7.552 2.487 2110402 31.527 2.151 2.699 726916 31.534 0.926 2.488 3098744 31.544 7.538 2.262 1091150 31.545 8.230 4.616 1226206 31.545 7.623 4.616 914895 31.549 0.998 2.261 3722801 31.552 1.126 2.261 3792955 31.554 4.031 2.262 1608133 31.554 3.771 2.261 1039777 31.571 7.849 3.844 262763 31.571 8.214 1.691 401774 31.572 7.816 2.261 2679940 31.572 1.653 4.616 1492020 31.583 7.205 4.656 814864 31.592 4.266 1.695 1044174 31.593 1.690 1.695 7156230 31.595 2.489 2.491 37786120 31.598 0.648 2.487 385790 31.601 1.852 4.613 1718250 31.602 2.318 2.492 4542414 31.603 8.368 4.645 1065141 31.606 1.837 1.695 5280674 31.606 8.208 1.840 449464 31.610 2.314 2.698 1348546 31.610 1.532 1.838 3044299 31.612 2.154 2.493 2054315 31.613 4.269 1.838 1394980 31.614 1.533 1.696 2969447 31.615 2.492 2.698 8266026 31.616 1.693 1.837 5842974 31.621 7.979 2.494 530283 31.621 2.696 2.494 9098858 31.621 2.699 2.699 42897060 31.622 7.744 1.840 899402 31.623 3.001 1.834 417723 31.624 7.982 2.698 891007 31.625 4.203 2.697 1273346 31.627 7.745 1.694 1049538 31.629 7.075 2.697 359355 31.638 4.203 2.492 1150863 31.648 1.351 1.696 517233 31.648 7.076 2.495 240938 31.654 2.959 1.688 362605 31.664 3.722 1.969 854304 31.707 3.208 4.645 6295295 31.709 8.148 1.971 1693774 31.714 8.370 1.970 965101 31.718 1.461 3.913 5035888 31.723 8.309 4.542 1921575 31.724 1.090 1.969 2558577 31.725 0.912 1.969 2612619 31.735 2.069 4.399 1927537 31.739 0.731 1.971 767921 31.740 8.152 4.544 1260878 31.748 8.130 2.102 174676 31.750 2.376 4.401 810129 31.752 0.702 3.913 1823783 31.757 8.442 4.399 3887068 31.762 8.380 3.914 2040356 31.763 3.439 3.914 1491621 31.767 8.567 4.400 806399 31.773 8.627 3.914 743249 31.781 3.190 3.915 862900 31.820 7.011 2.729 154566 31.831 8.255 4.520 1625718 31.874 0.917 2.100 2826671 31.875 0.825 2.101 2759174 31.877 3.852 2.100 1819386 31.878 7.862 2.099 1159997 31.893 7.667 2.100 1711073 31.904 1.469 2.099 853787 31.930 2.550 4.543 1921704 31.939 2.868 4.541 9671689 31.958 3.182 4.584 5288006 32.030 3.619 2.004 856108 32.053 8.257 4.573 1497917 32.060 1.459 1.849 1105459 32.062 1.624 2.008 1175101 32.063 7.629 2.005 489402 32.070 1.449 2.008 1303104 32.079 8.130 4.580 1720912 32.085 7.407 1.851 733256 32.086 8.983 2.009 2244612 32.087 8.182 1.855 229783 32.087 3.618 1.851 728627 32.087 4.050 2.008 2106130 32.087 1.849 2.008 10074509 32.088 7.631 1.853 554142 32.090 2.006 1.851 10043735 32.095 8.983 1.850 1711419 32.099 1.336 1.851 1235518 32.109 4.049 1.851 1764897 32.130 7.403 2.007 649375 32.271 3.542 2.159 886449 32.277 0.911 2.161 2965568 32.277 0.986 2.160 2871643 32.286 8.549 2.161 1383232 32.287 7.851 2.160 1748566 32.319 4.540 2.162 788390 32.399 7.408 3.948 332589 32.415 7.416 4.458 1326602 32.461 7.762 3.950 1837092 32.481 1.929 3.949 3397814 32.483 3.426 4.455 2560675 32.484 2.919 4.455 1742985 32.484 8.199 3.950 4364864 32.503 1.747 3.951 457606 32.508 1.408 3.949 2655846 32.512 8.214 4.456 927666 32.572 8.003 1.944 1119119 32.581 8.003 1.891 1156492 32.585 8.467 1.947 2194012 32.602 8.465 1.891 2342440 32.617 1.666 1.944 2940855 32.708 3.125 4.180 398828 32.721 1.663 1.897 4183326 32.741 0.917 4.180 4777520 32.748 8.063 4.179 1256486 32.749 1.542 4.180 2748889 32.750 1.836 4.180 2485478 32.754 7.905 4.181 1886587 32.755 1.437 1.901 3219508 32.760 4.049 1.901 5852832 32.802 2.954 1.902 475125 32.822 2.038 2.030 16379345 32.825 9.480 2.030 401460 32.834 7.863 1.903 3626626 32.840 9.493 2.483 298880 32.849 7.770 2.494 143478 32.851 8.951 2.489 653186 32.853 2.036 2.487 10990470 32.854 4.449 2.487 2248955 32.856 4.453 2.030 1359794 32.860 3.955 2.030 1047985 32.862 3.951 2.487 714739 32.866 2.484 2.030 7832316 32.870 7.788 2.031 432738 32.874 3.701 2.029 1114243 32.882 8.956 2.028 508943 32.887 3.696 2.485 687966 32.929 2.195 2.618 7784113 32.932 3.503 2.620 432120 32.935 2.617 2.198 5173780 32.937 4.725 2.482 266043 32.939 4.733 2.199 1233908 32.941 4.730 2.620 2181057 32.942 3.497 2.198 586009 32.942 8.853 2.620 557046 32.943 7.541 2.202 413869 32.946 8.863 2.197 560425 32.948 4.727 2.031 259600 32.974 3.012 4.266 662607 32.976 8.208 4.269 585668 32.983 1.838 4.267 2521993 32.986 1.532 4.266 2345624 33.003 1.692 4.266 2085764 33.009 7.743 4.267 1490021 33.071 6.782 1.525 277771 33.116 1.034 1.526 1947938 33.118 1.150 1.526 2753954 33.122 8.321 1.525 2225994 33.125 2.307 2.167 5869956 33.131 3.968 2.164 789999 33.136 7.998 1.527 1167844 33.143 2.162 2.312 5976370 33.145 8.716 2.311 700443 33.146 4.204 2.162 1134134 33.150 7.093 1.527 412185 33.151 3.969 2.311 733970 33.152 7.978 2.313 1348475 33.152 4.205 2.313 1200546 33.157 7.977 2.163 1159274 33.159 4.114 1.526 5269073 33.173 8.713 2.163 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33.918 6.788 2.317 545099 33.919 0.939 2.316 1072334 33.920 1.641 2.321 365235 34.151 1.486 4.936 1190466 34.158 3.843 4.423 3578686 34.167 8.325 4.423 4765623 34.198 3.726 4.936 1653412 34.202 2.968 4.067 246582 34.232 8.426 4.418 1752229 34.234 0.725 3.848 3364759 34.239 2.474 3.849 1214128 34.241 3.962 4.936 2679282 34.250 8.417 3.850 864431 34.250 1.844 3.849 1138740 34.253 0.981 3.850 2931886 34.280 7.861 4.064 714078 34.293 2.457 4.066 1634857 34.295 2.148 4.066 3392102 34.308 1.371 3.951 2457225 34.311 8.145 4.066 2569430 34.316 1.902 4.066 2901136 34.324 6.861 3.950 345055 34.329 7.781 4.939 1139518 34.336 8.417 3.950 539250 34.339 1.841 3.951 2775110 34.342 0.858 3.949 3421574 34.345 1.651 4.063 907845 34.349 2.021 3.875 1383802 34.350 1.464 4.056 1048923 34.352 7.742 3.950 485538 34.362 1.540 3.949 1052497 34.363 8.080 3.951 1383455 34.365 7.392 4.938 497083 34.403 7.625 3.878 1212236 34.429 1.583 3.885 1930756 34.441 0.535 3.884 1181607 34.441 1.197 3.881 898607 34.442 8.176 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1.191 4.491 2996444 50.950 3.487 4.497 3069346 50.982 4.491 4.491 10311002 50.982 4.306 4.492 3685868 50.988 2.198 4.489 664189 50.992 0.886 1.307 955687 50.996 3.963 1.306 421892 51.001 0.717 1.818 2381646 51.017 1.097 1.821 681399 51.020 1.487 1.306 2178147 51.025 0.262 1.823 560491 51.029 7.993 1.479 431019 51.030 8.216 1.530 333160 51.031 0.625 1.305 2694655 51.037 0.662 4.492 1219149 51.038 2.992 1.527 2057222 51.048 8.415 1.817 1347055 51.050 1.680 1.518 5421030 51.050 3.957 1.483 1007472 51.053 0.867 1.790 2411392 51.054 7.745 1.527 1531280 51.063 4.268 1.526 1842650 51.063 1.833 1.526 3384805 51.063 7.829 1.485 582875 51.075 1.564 1.794 1715245 51.106 7.757 4.492 1041155 51.144 7.836 3.412 715368 51.146 2.033 2.594 225161 51.158 7.838 2.602 466007 51.161 0.777 2.597 1734671 51.165 0.929 2.597 1536900 51.166 8.426 3.414 1365572 51.166 4.002 3.414 1885219 51.167 3.412 2.599 4597742 51.168 3.413 3.414 6745428 51.169 0.933 3.413 1789145 51.169 0.770 3.414 1518288 51.169 4.007 2.597 1666591 51.170 2.581 2.598 7047921 51.170 2.582 3.414 5995398 51.188 8.426 2.598 830645 51.225 8.214 2.590 107468 51.246 8.414 1.776 1548322 51.258 3.988 1.779 1051300 51.266 0.663 1.776 2149199 51.266 1.376 1.782 1276887 51.272 3.270 1.785 361249 51.281 1.019 1.777 882512 51.298 8.069 1.785 1190886 51.300 6.866 1.783 316023 51.353 1.467 3.501 599032 51.367 3.497 3.500 4678105 51.369 0.894 3.497 524488 51.372 0.666 3.500 1317594 51.375 4.487 4.307 2779561 51.375 4.306 4.306 5662810 51.378 0.666 4.303 1071591 51.379 3.498 4.307 4065834 51.381 4.306 3.501 4278102 51.383 1.491 1.210 13755432 51.393 2.198 3.502 1393059 51.397 1.212 1.492 13666822 51.397 4.487 3.501 2248281 51.404 2.192 4.306 1433851 51.410 1.214 4.304 544228 51.418 1.210 3.502 608657 51.424 0.897 1.210 1666302 51.430 0.879 1.491 1317121 51.439 0.754 1.923 1326312 51.501 8.766 1.927 1099133 51.506 3.977 1.932 768600 51.557 0.939 1.927 1771122 51.600 1.322 1.925 598619 51.696 2.491 3.690 617349 51.735 8.531 4.135 331828 51.753 1.519 4.137 4151012 51.767 4.712 2.034 598097 51.773 4.710 2.090 526704 51.784 4.451 2.036 629517 51.785 2.483 2.035 2317178 51.785 3.698 2.037 2019333 51.792 3.951 2.092 1892286 51.795 2.488 3.954 514238 51.795 3.698 2.092 1983292 51.801 2.055 3.695 2820814 51.805 1.014 3.696 2026254 51.805 2.052 3.954 2870454 51.806 2.482 2.091 2214608 51.807 1.011 3.955 1753320 51.808 3.694 3.954 6112498 51.809 3.955 3.696 5934387 51.810 3.950 2.035 2163096 51.816 4.709 3.697 2678955 51.816 4.709 3.954 3451092 51.821 4.449 2.090 577263 51.917 7.638 3.953 146260 52.020 3.847 2.033 1908350 52.023 0.948 2.033 981860 52.047 1.490 2.059 538823 52.055 2.309 2.036 4257759 52.059 9.014 2.033 2182491 52.063 8.290 2.056 1307998 52.074 8.289 2.284 3127208 52.075 3.739 2.285 1402482 52.079 4.094 2.283 2864654 52.080 2.527 2.282 5009758 52.080 8.401 2.288 1465937 52.128 0.902 2.290 493801 52.198 1.483 2.292 521098 52.241 2.912 1.671 952876 52.258 4.486 2.179 372654 52.265 0.651 2.293 419216 52.267 2.055 1.668 795675 52.269 4.731 2.178 603793 52.274 4.300 2.178 1332390 52.276 7.534 2.181 164259 52.276 2.061 1.618 739594 52.276 1.352 1.613 1707516 52.277 3.005 1.673 923569 52.280 3.498 2.179 1057930 52.280 4.617 1.617 1556304 52.281 4.616 1.669 1553857 52.283 1.838 1.669 996660 52.283 3.003 1.613 1039113 52.286 0.903 2.180 208161 52.288 3.496 2.290 1246008 52.290 0.851 1.669 456920 52.290 4.306 2.290 1176546 52.291 8.207 1.620 244427 52.295 6.779 2.181 190661 52.295 1.850 1.613 829485 52.295 1.346 1.671 1780641 52.300 0.857 1.613 468931 52.309 8.212 1.665 219064 52.326 4.489 2.293 367256 52.329 6.779 2.290 298761 52.342 1.462 2.182 688765 52.348 1.444 2.105 534687 52.351 4.730 2.290 367236 52.360 2.448 2.183 3473186 52.360 8.145 2.107 3080198 52.362 7.535 2.285 177023 52.367 4.078 2.108 3190282 52.368 4.078 2.183 3155265 52.370 8.144 2.184 2985318 52.564 2.390 2.112 6266585 52.588 7.781 2.118 527413 52.594 4.215 2.112 3225966 52.641 9.480 2.113 1915111 52.772 0.792 1.499 657769 52.779 6.699 1.499 593786 52.787 1.049 1.502 699872 52.787 3.844 1.508 302420 52.792 9.007 1.589 211739 52.792 8.998 1.519 155910 52.800 3.634 1.591 611089 52.802 7.387 1.504 305980 52.805 3.822 1.591 291631 52.806 2.476 1.503 388556 52.806 2.470 1.586 438391 52.806 1.980 1.502 1075998 52.810 6.699 1.592 609525 52.813 3.626 1.504 527704 52.813 1.979 1.591 1303938 52.813 2.591 3.290 156023 52.821 0.965 1.508 719904 52.823 2.948 1.499 706683 52.829 3.196 1.502 695882 52.829 3.199 1.589 540164 52.835 7.392 1.592 457131 52.847 0.730 1.593 499511 52.861 0.787 1.590 513280 52.885 6.867 3.293 515933 52.887 1.818 3.294 271883 52.914 4.305 3.293 1902783 52.916 8.072 3.292 1343182 52.921 4.016 3.292 1382440 52.922 8.257 3.292 2769860 52.926 0.519 3.295 539760 52.931 0.791 3.293 927343 52.945 8.146 3.127 583045 52.945 4.594 3.198 1868692 52.960 8.147 3.198 708220 52.967 4.598 3.126 1981462 53.104 3.885 2.923 349551 53.128 8.549 2.055 2358670 53.128 7.629 3.426 386903 53.129 3.919 2.058 2382250 53.134 2.921 2.924 3475678 53.134 8.191 2.920 233809 53.139 0.528 3.427 661747 53.139 7.628 2.920 382983 53.147 1.198 3.428 395648 53.151 0.525 2.920 615711 53.154 7.406 2.922 1219498 53.160 2.921 3.429 4194109 53.164 4.457 3.428 1191332 53.165 3.426 2.922 4120882 53.166 3.426 3.428 5208462 53.168 8.089 2.055 1248693 53.172 4.457 2.923 896692 53.172 1.196 2.922 468395 53.175 8.200 3.423 241192 53.180 3.034 1.779 2673840 53.184 7.406 3.428 960159 53.184 8.194 1.681 214717 53.191 7.088 2.101 178175 53.196 1.412 1.779 4257038 53.207 8.187 1.783 292905 53.208 8.765 2.124 233786 53.212 7.762 3.423 263160 53.213 0.638 2.338 386467 53.215 1.004 2.342 219364 53.219 7.756 2.922 319565 53.219 3.016 2.336 267660 53.227 2.351 2.343 13019853 53.231 3.009 2.122 240612 53.233 6.775 1.581 497499 53.233 2.113 2.338 7012869 53.234 3.926 1.780 1137568 53.235 7.945 2.344 1474419 53.240 1.576 2.920 9832297 53.242 7.944 2.112 1217261 53.243 2.917 1.580 3888532 53.249 4.155 2.342 1392876 53.250 8.771 2.347 287591 53.252 8.032 1.099 656120 53.253 3.908 1.094 582002 53.254 1.151 1.579 2284902 53.254 7.086 2.346 170245 53.257 4.116 1.579 398500 53.258 1.568 2.126 1084689 53.261 3.969 1.681 546720 53.261 3.969 1.681 546720 53.264 1.096 1.780 2087991 53.265 1.582 2.211 758492 53.265 1.097 1.100 2330486 53.267 0.820 1.097 2174591 53.268 1.349 1.099 528634 53.268 0.822 1.780 2106237 53.273 8.040 1.780 819369 53.275 1.032 1.586 1652734 53.276 1.767 1.098 2256319 53.287 2.571 1.100 297077 53.301 0.645 2.107 713177 53.315 8.290 2.129 990718 53.318 8.625 2.128 1864088 53.320 2.313 2.118 12931251 53.320 2.313 2.118 12931251 53.320 3.219 1.100 731201 53.327 8.630 2.228 1831377 53.327 2.524 2.227 1582347 53.329 8.287 2.226 940743 53.337 2.212 2.227 12534852 53.344 4.121 2.227 2108476 53.371 4.149 2.123 4014314 53.392 7.203 3.117 654534 53.453 8.005 1.696 249275 53.459 3.618 1.628 454438 53.464 8.461 1.695 547792 53.467 4.658 3.117 3497086 53.476 4.065 1.680 2092591 53.477 0.990 1.629 1434596 53.477 2.962 1.681 5768658 53.478 1.669 1.072 1187374 53.480 2.881 1.631 3186687 53.482 1.623 2.189 859585 53.489 2.110 1.681 640217 53.489 8.978 1.624 338744 53.493 7.216 3.199 600420 53.497 2.309 1.690 631974 53.501 1.456 1.656 17465968 53.504 7.625 1.624 261540 53.506 0.794 0.788 2677469 53.521 3.194 1.796 838731 53.523 0.795 2.028 2403409 53.529 0.682 0.788 1723976 53.534 3.588 0.790 708449 53.536 3.586 2.029 599000 53.536 2.031 0.786 2669856 53.543 7.863 1.661 375114 53.544 8.114 0.785 528927 53.552 4.654 3.203 4362466 53.562 8.572 2.015 579655 53.580 1.411 1.943 2816492 53.584 4.396 2.013 772105 53.601 3.944 1.936 1708709 53.605 4.392 2.093 1429714 53.610 8.984 2.131 1059616 53.610 8.984 2.131 1059616 53.617 3.738 1.950 1266774 53.627 3.768 2.122 1908788 53.630 8.161 2.122 2862007 53.652 7.746 1.957 687337 53.653 7.748 2.099 533865 53.844 2.181 1.954 6126962 53.874 4.278 1.955 1309732 53.890 8.071 1.955 3100115 53.919 2.330 1.953 2513448 53.935 4.119 1.958 2817502 54.214 3.679 2.087 510180 54.216 0.540 2.084 279919 54.224 8.115 2.145 492787 54.235 0.538 2.134 241584 54.242 8.111 2.089 628413 54.248 4.032 2.089 1726356 54.248 1.145 2.089 848142 54.253 3.677 2.139 539032 54.253 7.635 2.089 1880272 54.254 4.027 2.138 1600153 54.255 2.597 2.088 1338751 54.255 2.596 2.134 1111272 54.258 2.327 2.136 2456584 54.258 0.930 2.091 1570696 54.263 0.932 2.134 1623087 54.267 1.143 2.133 801607 54.272 7.634 2.135 1728189 54.274 1.476 2.091 301835 54.294 2.335 2.090 2800819 54.305 1.472 2.134 250920 54.837 2.460 4.102 415218 54.848 8.415 2.269 169192 54.854 8.139 4.103 906613 54.860 7.834 2.283 1187910 54.877 2.135 4.103 1844352 54.878 0.917 2.281 2153409 54.881 0.262 2.282 1750102 54.883 3.253 2.283 512201 54.883 1.897 4.101 311762 54.889 2.866 4.626 5013675 54.892 3.635 2.282 361068 54.894 1.414 4.104 7246581 54.895 0.750 2.281 1037844 54.896 8.266 2.282 1164453 54.903 8.006 4.104 2270791 54.916 7.829 4.105 575738 54.918 3.959 2.283 302339 55.001 1.590 1.986 0 55.001 0.942 1.597 0 55.001 0.953 1.990 0 55.001 7.386 1.596 0 55.001 7.389 1.985 0 55.001 3.635 1.599 0 55.001 3.644 1.988 0 55.001 1.980 1.599 0 55.001 8.288 4.194 0 55.001 1.489 4.192 0 55.001 2.136 4.189 0 55.001 7.916 4.627 0 ; 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 4522.3 . . . 15456 2 2 H 1 H 2 7500.5 . . . 15456 2 3 H 1 HC 1 12001.2 . . . 15456 2 stop_ save_ save_c13_noesy_arom _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode c13_noesy_arom _Spectral_peak_list.Entry_ID 15456 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_NC _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 19 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY (arom)' _Spectral_peak_list.Number_of_spectral_dimensions . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 132.194 1.626 7.177 355357 132.269 1.999 7.183 132869 121.235 0.524 7.622 404293 116.341 3.677 8.416 157866 130.905 1.608 7.416 143887 116.384 3.986 8.411 306429 116.422 0.542 8.410 170740 117.452 1.505 8.283 182349 117.457 2.987 8.278 137789 120.172 3.963 6.858 283958 120.183 1.793 6.860 283663 133.555 1.005 7.083 325671 133.592 1.531 7.086 302052 133.626 7.997 7.082 506535 133.589 4.797 7.083 1488353 133.573 2.641 7.083 1767124 133.577 3.022 7.085 1450836 133.578 6.780 7.085 4700584 133.686 8.773 7.083 178229 133.567 2.342 7.085 208015 133.563 0.626 7.085 612863 133.611 2.134 7.084 356809 133.579 7.091 7.084 31601148 118.296 1.011 6.772 204836 118.293 1.541 6.773 480015 118.198 2.637 6.772 237940 118.279 7.090 6.774 5358471 118.274 6.779 6.773 35034784 118.279 2.171 6.773 412800 118.266 2.274 6.773 359727 118.233 2.916 6.774 246604 118.376 7.544 6.770 104470 118.375 3.972 6.772 145407 118.315 0.883 6.773 288304 118.272 0.643 6.773 433293 121.265 3.620 7.621 247945 121.379 0.938 7.626 914549 121.368 1.179 7.625 139453 121.336 8.970 7.628 78145 121.302 1.850 7.625 268364 121.365 2.013 7.627 220532 121.355 7.403 7.622 529365 121.371 4.458 7.621 105173 121.379 2.918 7.628 339268 121.399 3.422 7.625 189175 120.439 0.822 6.855 873322 120.189 0.512 6.857 347519 120.152 8.262 6.855 91715 120.413 3.289 6.855 477655 120.263 8.068 6.850 177398 117.459 0.513 8.288 283511 117.428 0.812 8.293 140814 128.965 1.313 6.930 89058 129.182 2.085 6.940 124600 129.177 8.779 6.937 199368 129.161 3.636 6.937 496196 129.135 3.955 6.939 389027 129.125 0.258 6.929 183516 129.139 0.916 6.939 783018 129.129 6.945 6.937 6267512 129.096 7.174 6.936 317949 129.109 7.420 6.939 1425220 129.161 0.767 6.934 348289 132.275 0.272 7.181 151819 132.278 8.414 7.181 209030 132.188 4.157 7.182 482615 132.170 3.186 7.180 863767 132.173 3.443 7.179 708595 132.411 7.422 7.180 1252454 132.148 8.619 7.182 266518 132.172 3.970 7.180 425471 132.237 0.781 7.181 760832 131.236 1.342 7.413 136527 131.129 8.784 7.414 303642 131.154 3.630 7.413 197254 131.137 3.966 7.411 362491 131.104 0.254 7.409 215382 131.137 0.898 7.413 518160 131.144 6.942 7.412 1379726 131.052 7.177 7.413 852682 131.175 0.773 7.413 661849 119.702 4.171 7.195 167902 119.887 1.951 7.201 166428 119.869 4.624 7.195 564414 119.997 3.137 7.196 882074 ; 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 3768.6 . . . 15456 3 2 H 1 H 2 7500.5 . . . 15456 3 3 H 1 HC 1 12001.2 . . . 15456 3 stop_ save_ save_d2o_c13_noesy_aliph _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode d2o_c13_noesy_aliph _Spectral_peak_list.Entry_ID 15456 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 4 _Spectral_peak_list.Sample_label $sample_NC_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 18 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 31.094 1.997 1.584 4025768 31.094 0.754 2.298 781961 31.180 3.211 1.989 574747 31.186 1.115 3.904 1298264 31.188 1.589 1.988 6240746 31.193 2.946 1.984 296836 31.197 3.635 1.583 763455 31.198 2.947 1.599 374654 31.199 2.575 3.892 599185 31.213 1.352 3.904 4693850 31.213 3.201 1.586 615738 31.219 0.936 1.584 1211281 31.222 0.536 3.923 2062289 31.227 3.634 1.982 1219434 31.244 2.856 3.897 812766 31.251 0.810 3.912 3758010 31.253 1.482 3.922 9693339 31.253 1.482 3.922 9693339 31.275 1.033 4.602 638977 31.289 1.885 4.603 2289113 31.296 1.659 4.600 3242992 31.302 2.062 4.602 3056255 31.313 1.943 3.925 1135321 31.316 1.353 4.604 2035472 31.340 1.715 3.965 11172947 31.340 1.715 3.965 11172947 31.340 1.715 3.965 11172947 31.384 7.192 3.965 990984 31.386 3.614 2.482 928325 31.397 3.970 1.706 1194331 31.398 2.104 3.831 2153012 31.399 1.488 3.830 11390345 31.403 1.706 1.701 9126271 31.406 7.255 4.659 1216018 31.454 3.771 2.245 837117 31.472 2.984 1.690 728072 31.473 1.126 2.247 4731446 31.486 0.999 2.247 4136216 31.486 0.929 2.485 3291940 31.487 7.534 2.483 2171410 31.488 1.149 2.485 2904634 31.489 7.526 2.249 1291034 31.493 1.347 1.706 789787 31.501 4.030 2.248 1093189 31.501 7.815 2.244 2466199 31.503 4.273 1.842 684906 31.517 1.542 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2.600 2.093 1767771 54.665 2.459 4.085 950207 54.729 2.127 4.097 2255251 54.741 1.419 4.095 9928214 54.786 0.935 2.292 2832510 54.806 0.273 2.293 2813745 54.814 0.755 2.293 1448515 54.872 2.868 4.609 7045709 54.922 3.261 2.293 646896 55.000 7.843 2.273 0 ; 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 3620.07 . . . 15456 4 2 H 1 H 2 5998.8 . . . 15456 4 3 H 1 HC 1 11001.1 . . . 15456 4 stop_ save_ save_4d_noesy _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 4d_noesy _Spectral_peak_list.Entry_ID 15456 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 4 _Spectral_peak_list.Sample_label $sample_NC_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 5 _Spectral_peak_list.Experiment_name '4D 1H-13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 w4 Data Height 13.880 13.557 0.653 0.650 6967376 13.880 18.753 0.885 0.650 725297 13.880 29.485 2.023 0.650 185653 13.880 29.526 0.781 0.650 189705 13.880 24.511 3.221 0.651 146405 13.880 25.083 3.570 0.651 113625 13.880 21.344 1.433 0.652 -64883 13.880 21.344 1.433 0.652 -64883 13.880 29.128 3.117 3.923 -14943 13.880 21.770 3.947 3.909 29783 13.880 26.056 0.659 3.896 104296 13.880 13.557 2.038 4.600 -168201 13.880 16.417 0.249 4.658 -78802 13.880 19.572 1.928 3.912 -51513 13.880 18.432 2.847 3.874 -53242 13.880 18.573 2.582 3.889 -50800 13.880 16.526 0.807 3.905 232744 13.880 17.758 1.480 4.175 874159 13.880 29.125 2.180 4.175 184348 13.880 13.557 4.171 4.174 2678310 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20.074 1.583 0.935 -156880 26.052 26.895 1.797 0.940 423038 26.053 17.493 4.009 0.938 337792 26.054 21.529 1.541 0.940 -318550 26.058 31.066 1.583 0.944 58974 26.064 21.553 1.858 0.940 -373589 26.066 23.978 0.638 0.801 286970 26.071 20.933 0.266 3.239 254321 26.072 26.051 3.238 3.240 1308132 26.075 21.439 1.844 3.248 -62007 26.080 26.664 0.751 3.241 100668 26.088 23.751 0.923 3.239 295045 26.105 21.457 1.848 0.803 -281546 26.109 23.943 0.632 3.241 107876 26.110 27.273 1.764 0.801 406615 26.110 22.335 0.927 0.662 509654 26.120 14.245 3.888 0.661 173873 26.122 24.071 0.853 0.803 1235153 26.123 21.051 1.954 0.661 -199662 26.137 20.940 0.263 0.660 416088 26.141 27.020 1.803 0.662 336034 26.144 25.854 3.671 0.801 94332 26.149 22.285 1.112 3.517 277261 26.153 20.951 1.953 3.526 -81779 26.153 20.951 1.953 3.526 -81779 26.165 21.230 3.545 0.804 118530 26.172 18.411 1.454 0.661 408140 26.185 16.828 3.842 0.660 108633 26.186 26.174 3.518 3.515 873213 26.191 26.142 0.654 3.518 116298 26.192 26.130 3.513 0.662 140980 26.203 21.078 1.103 0.661 -138390 26.508 21.269 1.313 0.747 -127467 26.634 22.280 0.781 0.778 165895 26.641 26.053 3.241 0.746 126995 26.675 23.890 0.928 0.747 877845 26.693 17.229 3.985 0.748 209949 26.698 26.663 0.754 0.748 4498312 26.726 21.260 2.080 0.749 -136935 26.734 32.574 2.070 0.685 18479 26.739 27.490 1.912 0.747 220673 26.753 26.911 3.399 0.748 91296 26.772 26.897 2.582 0.747 115800 26.875 15.313 4.155 1.795 124611 26.876 22.345 1.033 4.100 618070 26.901 22.501 0.916 1.463 60752 26.924 26.966 2.580 2.580 502456 26.937 23.779 4.002 2.577 146556 26.950 25.915 3.676 4.104 133681 26.950 26.973 3.409 2.580 331023 26.952 22.354 0.771 2.569 76680 26.957 22.196 1.108 1.483 64061 26.997 23.896 0.944 2.581 113659 27.009 21.493 1.853 1.785 -321924 27.027 17.413 3.971 2.557 57053 27.039 25.845 0.934 1.962 130403 27.040 20.952 1.666 1.478 -197628 27.085 16.433 3.922 1.476 98077 27.101 26.786 0.752 2.595 57934 27.113 25.511 0.776 1.482 290274 27.115 23.929 0.888 1.779 438507 27.148 17.152 3.983 1.952 70084 27.207 27.643 3.971 7.386 17243 27.208 23.955 0.642 1.770 262071 27.223 22.370 1.018 1.761 122862 27.248 27.185 1.489 0.743 152232 27.274 27.263 1.487 1.482 10165393 27.283 22.208 1.098 1.455 65904 27.285 27.256 4.141 4.139 7173512 27.286 22.282 0.788 1.768 67583 27.290 17.035 3.984 1.771 127978 27.307 23.829 4.051 4.140 545160 27.308 21.788 1.258 4.142 692964 27.322 25.954 0.762 1.767 350049 27.426 17.296 3.971 1.913 70083 27.426 17.296 3.971 1.913 70083 27.490 23.948 0.932 1.913 215725 27.490 23.948 0.932 1.913 215725 27.490 23.781 0.924 7.403 -118653 27.508 26.650 0.757 1.916 152421 27.516 25.553 0.762 7.406 -222058 27.534 25.564 -0.060 7.406 201453 27.539 28.623 0.176 7.405 450989 27.542 27.564 0.409 7.404 1300520 27.548 21.015 0.268 7.405 -83514 28.203 30.637 4.299 2.170 -87493 28.556 23.900 0.635 7.179 -96659 28.589 19.819 3.619 1.572 90716 28.597 17.676 4.304 3.298 231061 28.616 18.784 1.712 7.174 -68514 28.623 27.274 1.483 7.171 -34144 28.630 19.929 4.160 7.178 -106969 28.639 28.611 0.174 7.178 1940180 28.644 27.608 0.401 7.177 474643 28.651 25.652 0.770 7.177 -270221 28.662 18.255 3.173 7.177 111554 28.685 23.241 2.933 1.491 -77341 28.695 14.048 3.930 7.180 -95932 28.706 18.235 3.422 7.179 100477 28.715 25.523 -0.051 7.179 81501 28.720 23.196 3.187 1.493 -87071 28.725 16.555 0.788 3.295 33851 28.726 31.175 1.985 1.492 98987 28.828 28.807 2.931 2.931 309558 28.969 21.394 3.017 1.761 -267474 28.998 24.889 1.410 1.774 350060 29.131 29.101 1.085 1.771 61002 29.167 29.145 1.734 1.090 152432 29.221 15.210 2.351 1.762 -61977 29.233 16.518 0.804 1.086 201587 29.233 16.518 0.804 1.086 201587 29.241 14.958 3.936 1.770 86613 29.241 14.958 3.936 1.770 86613 29.244 29.308 1.103 1.094 87084 29.270 16.547 0.807 1.775 188791 29.273 24.997 1.424 1.653 2300444 29.289 21.150 2.946 1.660 -1038092 29.328 24.370 3.240 1.069 43711 29.342 25.793 3.629 1.612 77655 29.350 18.536 1.353 1.783 62192 29.409 17.243 3.726 1.947 173059 29.420 24.427 3.222 1.782 51625 30.095 28.252 2.244 4.482 -69371 30.108 25.106 0.658 4.480 -141383 30.132 30.649 3.493 4.483 151842 30.137 30.161 4.480 4.482 726202 30.140 19.150 1.193 4.481 -344554 30.140 19.150 1.193 4.481 -344554 30.169 30.576 4.328 4.479 213547 30.612 25.148 0.663 4.293 -73322 30.612 25.148 0.663 4.293 -73322 30.620 30.792 4.140 4.488 100607 30.647 19.190 1.191 4.299 -76167 30.654 30.660 3.499 4.302 163210 30.667 28.155 2.216 4.292 -89338 30.788 23.739 0.926 2.294 262809 31.220 31.164 1.589 1.983 259797 31.381 28.782 1.564 1.990 160586 31.407 31.418 2.249 2.245 1247662 31.434 25.317 3.762 2.252 113588 31.444 23.530 1.110 2.243 410127 31.444 21.540 0.987 2.242 388891 31.450 18.199 4.017 2.244 158232 31.450 18.199 4.017 2.244 158232 31.599 23.042 1.091 1.967 309879 31.601 18.300 1.457 2.106 65797 31.776 25.777 0.758 2.088 39503 31.777 25.629 3.644 1.995 69994 31.847 23.407 3.842 2.091 126810 31.856 22.491 0.937 2.100 390433 31.868 21.204 0.821 2.098 382501 31.875 14.079 3.829 2.089 110492 31.901 18.264 1.456 2.088 71204 31.910 31.864 2.101 2.093 1405639 31.984 31.966 1.992 1.987 2120063 32.097 25.093 1.427 1.996 183984 32.576 17.755 4.038 1.887 645280 32.576 17.755 4.038 1.887 645280 33.046 33.062 1.519 1.548 4592728 33.052 24.514 1.144 1.514 299859 33.058 15.698 4.098 1.508 400624 33.135 29.048 1.573 1.511 237909 33.193 21.123 2.895 1.512 -59912 33.499 27.378 1.253 0.877 216272 33.574 33.583 0.862 0.859 57020908 33.576 33.596 0.868 2.329 -132749 33.927 27.942 2.041 2.304 682337 33.927 22.296 0.953 2.319 53232 33.927 21.266 0.823 2.301 75000 33.927 26.042 0.943 2.301 89573 33.927 24.890 1.391 2.348 34382 33.927 18.114 3.828 2.302 218513 ; 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 3121.3 . . . 15456 5 2 C 13 C 2 3121.3 . . . 15456 5 3 H 1 CH 2 4197.3 . . . 15456 5 4 H 1 HC 1 8000 . . . 15456 5 stop_ save_