data_17513 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17513 _Entry.Title ; Towards an atomistic level understanding of the unfolded state of Immunity protein 7 in non-denaturing conditions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-07 _Entry.Accession_date 2011-03-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; Destabilising amino acid substitutions (L18A, L19A and L37A) have been introduced into the sequence of Im7, such that the unfolded state is predominantly populated at equilbrium in the abscence of denaturant. The structual properties this variant were studied by NMR in 0 M and 6 M urea to investigate the conformational preferences of the protein in ambient and denaturing conditions. ; _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 Clare Pashley . L. . 17513 2 Gareth Morgan . J. . 17513 3 Arnout Kalverda . P. . 17513 4 Gary Thompson . S. . 17513 5 Sheena Radford . E. . 17513 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17513 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Leeds' . 17513 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 17513 coupling_constants 1 17513 heteronucl_NOEs 1 17513 heteronucl_T2_relaxation 1 17513 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 472 17513 '15N chemical shifts' 162 17513 '1H chemical shifts' 231 17513 'coupling constants' 58 17513 'heteronuclear NOE values' 62 17513 'T2 relaxation values' 60 17513 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 . . 2012-03-08 2011-03-07 update BMRB 'update entry citation' 17513 1 . . 2012-01-30 2011-03-07 original author 'original release' 17513 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17513 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22226836 _Citation.Full_citation . _Citation.Title 'Conformational properties of the unfolded state of Im7 in nondenaturing conditions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 416 _Citation.Journal_issue 2 _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 300 _Citation.Page_last 318 _Citation.Year 2012 _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 Clare Pashley . L. . 17513 1 2 Gareth Morgan . J. . 17513 1 3 Arnout Kalverda . P. . 17513 1 4 Gary Thompson . S. . 17513 1 5 Colin Kleanthous . . . 17513 1 6 Sheena Radford . E. . 17513 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17513 _Assembly.ID 1 _Assembly.Name 'Immunity protein 7' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 'not present' _Assembly.Molecular_mass 10717.6621 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Immunity protein 7' 1 $Molecule_1 A . yes unfolded no no . . . 17513 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Molecule_1 _Entity.Sf_category entity _Entity.Sf_framecode Molecule_1 _Entity.Entry_ID 17513 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Immunity protein 7' _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 ; MEHHHHHHELKNSISDYTEA EFVQAAKEIEKENVAATDDV LDVALEHFVKITEHPDGTDL IYYPSDNRDDSPEGIVKEIK EWRAANGKPGFKQG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'L18A L19A L37A' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10717.6621 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . . BMRB TmpAcc . TmpAcc . . . . . . . . . . . . . . 17513 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 . 17513 1 2 . GLU . 17513 1 3 . HIS . 17513 1 4 . HIS . 17513 1 5 . HIS . 17513 1 6 . HIS . 17513 1 7 . HIS . 17513 1 8 . HIS . 17513 1 9 . GLU . 17513 1 10 . LEU . 17513 1 11 . LYS . 17513 1 12 . ASN . 17513 1 13 . SER . 17513 1 14 . ILE . 17513 1 15 . SER . 17513 1 16 . ASP . 17513 1 17 . TYR . 17513 1 18 . THR . 17513 1 19 . GLU . 17513 1 20 . ALA . 17513 1 21 . GLU . 17513 1 22 . PHE . 17513 1 23 . VAL . 17513 1 24 . GLN . 17513 1 25 . ALA . 17513 1 26 . ALA . 17513 1 27 . LYS . 17513 1 28 . GLU . 17513 1 29 . ILE . 17513 1 30 . GLU . 17513 1 31 . LYS . 17513 1 32 . GLU . 17513 1 33 . ASN . 17513 1 34 . VAL . 17513 1 35 . ALA . 17513 1 36 . ALA . 17513 1 37 . THR . 17513 1 38 . ASP . 17513 1 39 . ASP . 17513 1 40 . VAL . 17513 1 41 . LEU . 17513 1 42 . ASP . 17513 1 43 . VAL . 17513 1 44 . ALA . 17513 1 45 . LEU . 17513 1 46 . GLU . 17513 1 47 . HIS . 17513 1 48 . PHE . 17513 1 49 . VAL . 17513 1 50 . LYS . 17513 1 51 . ILE . 17513 1 52 . THR . 17513 1 53 . GLU . 17513 1 54 . HIS . 17513 1 55 . PRO . 17513 1 56 . ASP . 17513 1 57 . GLY . 17513 1 58 . THR . 17513 1 59 . ASP . 17513 1 60 . LEU . 17513 1 61 . ILE . 17513 1 62 . TYR . 17513 1 63 . TYR . 17513 1 64 . PRO . 17513 1 65 . SER . 17513 1 66 . ASP . 17513 1 67 . ASN . 17513 1 68 . ARG . 17513 1 69 . ASP . 17513 1 70 . ASP . 17513 1 71 . SER . 17513 1 72 . PRO . 17513 1 73 . GLU . 17513 1 74 . GLY . 17513 1 75 . ILE . 17513 1 76 . VAL . 17513 1 77 . LYS . 17513 1 78 . GLU . 17513 1 79 . ILE . 17513 1 80 . LYS . 17513 1 81 . GLU . 17513 1 82 . TRP . 17513 1 83 . ARG . 17513 1 84 . ALA . 17513 1 85 . ALA . 17513 1 86 . ASN . 17513 1 87 . GLY . 17513 1 88 . LYS . 17513 1 89 . PRO . 17513 1 90 . GLY . 17513 1 91 . PHE . 17513 1 92 . LYS . 17513 1 93 . GLN . 17513 1 94 . GLY . 17513 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 17513 1 . GLU 2 2 17513 1 . HIS 3 3 17513 1 . HIS 4 4 17513 1 . HIS 5 5 17513 1 . HIS 6 6 17513 1 . HIS 7 7 17513 1 . HIS 8 8 17513 1 . GLU 9 9 17513 1 . LEU 10 10 17513 1 . LYS 11 11 17513 1 . ASN 12 12 17513 1 . SER 13 13 17513 1 . ILE 14 14 17513 1 . SER 15 15 17513 1 . ASP 16 16 17513 1 . TYR 17 17 17513 1 . THR 18 18 17513 1 . GLU 19 19 17513 1 . ALA 20 20 17513 1 . GLU 21 21 17513 1 . PHE 22 22 17513 1 . VAL 23 23 17513 1 . GLN 24 24 17513 1 . ALA 25 25 17513 1 . ALA 26 26 17513 1 . LYS 27 27 17513 1 . GLU 28 28 17513 1 . ILE 29 29 17513 1 . GLU 30 30 17513 1 . LYS 31 31 17513 1 . GLU 32 32 17513 1 . ASN 33 33 17513 1 . VAL 34 34 17513 1 . ALA 35 35 17513 1 . ALA 36 36 17513 1 . THR 37 37 17513 1 . ASP 38 38 17513 1 . ASP 39 39 17513 1 . VAL 40 40 17513 1 . LEU 41 41 17513 1 . ASP 42 42 17513 1 . VAL 43 43 17513 1 . ALA 44 44 17513 1 . LEU 45 45 17513 1 . GLU 46 46 17513 1 . HIS 47 47 17513 1 . PHE 48 48 17513 1 . VAL 49 49 17513 1 . LYS 50 50 17513 1 . ILE 51 51 17513 1 . THR 52 52 17513 1 . GLU 53 53 17513 1 . HIS 54 54 17513 1 . PRO 55 55 17513 1 . ASP 56 56 17513 1 . GLY 57 57 17513 1 . THR 58 58 17513 1 . ASP 59 59 17513 1 . LEU 60 60 17513 1 . ILE 61 61 17513 1 . TYR 62 62 17513 1 . TYR 63 63 17513 1 . PRO 64 64 17513 1 . SER 65 65 17513 1 . ASP 66 66 17513 1 . ASN 67 67 17513 1 . ARG 68 68 17513 1 . ASP 69 69 17513 1 . ASP 70 70 17513 1 . SER 71 71 17513 1 . PRO 72 72 17513 1 . GLU 73 73 17513 1 . GLY 74 74 17513 1 . ILE 75 75 17513 1 . VAL 76 76 17513 1 . LYS 77 77 17513 1 . GLU 78 78 17513 1 . ILE 79 79 17513 1 . LYS 80 80 17513 1 . GLU 81 81 17513 1 . TRP 82 82 17513 1 . ARG 83 83 17513 1 . ALA 84 84 17513 1 . ALA 85 85 17513 1 . ASN 86 86 17513 1 . GLY 87 87 17513 1 . LYS 88 88 17513 1 . PRO 89 89 17513 1 . GLY 90 90 17513 1 . PHE 91 91 17513 1 . LYS 92 92 17513 1 . GLN 93 93 17513 1 . GLY 94 94 17513 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 17513 _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 $Molecule_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 17513 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 17513 _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 $Molecule_1 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli JM83 . . . . . . . . . . . . . . . pTrc99a . . . . . . 17513 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_0.5mM _Sample.Sf_category sample _Sample.Sf_framecode 0.5mM _Sample.Entry_ID 17513 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM sodium phosphate, 0.2 M sodium sulfate and 1 mM EDTA' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Molecule 1' '[U-13C; U-15N]' . . 1 $Molecule_1 . . 0.5 . . mM . . . . 17513 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17513 1 3 'sodium sulfate' 'natural abundance' . . . . . . 0.2 . . M . . . . 17513 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17513 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17513 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17513 1 stop_ save_ save_urea _Sample.Sf_category sample _Sample.Sf_framecode urea _Sample.Entry_ID 17513 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '6 M urea, 50 mM sodium phosphate, 0.2 M sodium sulfate and 1 mM EDTA' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Molecule 1' '[U-13C; U-15N]' . . 1 $Molecule_1 . . 0.5 . . mM . . . . 17513 2 2 urea 'natural abundance' . . . . . . 6 . . M . . . . 17513 2 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17513 2 4 'sodium sulfate' 'natural abundance' . . . . . . 0.2 . . M . . . . 17513 2 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17513 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17513 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17513 2 stop_ save_ ####################### # Sample conditions # ####################### save_Normal _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Normal _Sample_condition_list.Entry_ID 17513 _Sample_condition_list.ID 1 _Sample_condition_list.Details '50 mM sodium phosphate, 0.2 M sodium sulfate and 1 mM EDTA' 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' 0.610 . M 17513 1 pH 7.000 . pH 17513 1 pressure 1.000 . atm 17513 1 temperature 283.000 . K 17513 1 stop_ save_ save_sample_conditions_urea _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_urea _Sample_condition_list.Entry_ID 17513 _Sample_condition_list.ID 2 _Sample_condition_list.Details '6 M urea, 50 mM sodium phosphate, 0.2 M sod sulfate and 1 mM EDTA' 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' 0.610 . M 17513 2 pH 7.000 . pH 17513 2 pressure 1.000 . atm 17513 2 temperature 283.000 . K 17513 2 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 17513 _Software.ID 1 _Software.Name ANALYSIS _Software.Version 1.0 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 17513 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum analysis' 17513 1 'Spectrum display' 17513 1 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 17513 _Software.ID 2 _Software.Name NMRPipe _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Frank Delagio, Stephan Grzesiek, Guang Zhu, Geerten W. Vuister, John Pfiefer and Ad Bax' 'Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Dieseases, National Institutes of Health, Bethesda, MD 20892, USA' http://spin.niddk.nih.gov/NMRpipe 17513 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectrum analysis' 17513 2 'Spectrum processing' 17513 2 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 17513 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17513 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 749 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 17513 _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 UnityInova . 500 . . . 17513 1 2 spectrometer_2 Varian UnityInova . 749 . . . 17513 1 stop_ save_ save_500_1 _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 500_1 _NMR_spectrometer_probe.Entry_ID 17513 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Varian _NMR_spectrometer_probe.Model 'Room temperature probe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 0.5 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 17513 1 stop_ save_ save_750_1 _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 750_1 _NMR_spectrometer_probe.Entry_ID 17513 _NMR_spectrometer_probe.ID 2 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Varian _NMR_spectrometer_probe.Model 'Cryo probe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 0.5 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 17513 2 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17513 _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 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $0.5mM isotropic . . 1 $Normal . . . 1 $spectrometer_1 1 $500_1 . . . . . . . . . . . . . . 17513 1 2 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $0.5mM isotropic . . 1 $Normal . . . 1 $spectrometer_1 1 $500_1 . . . . . . . . . . . . . . 17513 1 3 '3D HNCA' no . . . . . . . . . . 1 $0.5mM isotropic . . 1 $Normal . . . 1 $spectrometer_1 1 $500_1 . . . . . . . . . . . . . . 17513 1 4 'HNCACO (H[N[ca[CO]]])' no . . . . . . . . . . 1 $0.5mM isotropic . . 1 $Normal . . . 1 $spectrometer_1 1 $500_1 . . . . . . . . . . . . . . 17513 1 5 '3D HNCO' no . . . . . . . . . . 1 $0.5mM isotropic . . 1 $Normal . . . 1 $spectrometer_1 1 $500_1 . . . . . . . . . . . . . . 17513 1 6 '3D HNCACB' no . . . . . . . . . . 1 $0.5mM isotropic . . 1 $Normal . . . 2 $spectrometer_2 2 $750_1 . . . . . . . . . . . . . . 17513 1 7 'Expt_10 (h[N]_H[N].NOESY)' no . . . . . . . . . . 1 $0.5mM isotropic . . 1 $Normal . . . 2 $spectrometer_2 2 $750_1 . . . . . . . . . . . . . . 17513 1 8 'Expt_12 (H{[N]+[HA]})' no . . . . . . . . . . 1 $0.5mM isotropic . . 1 $Normal . . . 1 $spectrometer_1 1 $500_1 . . . . . . . . . . . . . . 17513 1 9 'Expt_13 (h[N]_H.NOESY)' no . . . . . . . . . . 1 $0.5mM isotropic . . 1 $Normal . . . 1 $spectrometer_1 1 $500_1 . . . . . . . . . . . . . . 17513 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $urea isotropic . . 2 $sample_conditions_urea . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17513 1 11 '3D HNCA' no . . . . . . . . . . 2 $urea isotropic . . 2 $sample_conditions_urea . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17513 1 12 '3D HNCO' no . . . . . . . . . . 2 $urea isotropic . . 2 $sample_conditions_urea . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17513 1 13 '3D HNCACO' no . . . . . . . . . . 2 $urea isotropic . . 2 $sample_conditions_urea . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17513 1 14 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $urea isotropic . . 2 $sample_conditions_urea . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17513 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 17513 _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 . . . . . . . . . 17513 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17513 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17513 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_0_m_urea_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 0_m_urea_shifts _Assigned_chem_shift_list.Entry_ID 17513 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Normal _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCA(CO)NH' 1 $0.5mM isotropic 17513 1 2 '2D 1H-15N HSQC/HMQC' 1 $0.5mM isotropic 17513 1 3 '3D HNCA' 1 $0.5mM isotropic 17513 1 4 'HNCACO (H[N[ca[CO]]])' 1 $0.5mM isotropic 17513 1 5 '3D HNCO' 1 $0.5mM isotropic 17513 1 6 '3D HNCACB' 1 $0.5mM isotropic 17513 1 7 'Expt_10 (h[N]_H[N].NOESY)' 1 $0.5mM isotropic 17513 1 8 'Expt_12 (H{[N]+[HA]})' 1 $0.5mM isotropic 17513 1 9 'Expt_13 (h[N]_H.NOESY)' 1 $0.5mM isotropic 17513 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 9 9 GLU H H 1 8.600 0.006 . 1 . 386 . . 9 GLU H . 17513 1 2 . 1 1 9 9 GLU HA H 1 4.236 . . 1 . 431 . . 9 GLU HA . 17513 1 3 . 1 1 9 9 GLU C C 13 176.314 0.01 . 1 . 383 . . 9 GLU C . 17513 1 4 . 1 1 9 9 GLU CA C 13 56.396 0.006 . 1 . 384 . . 9 GLU CA . 17513 1 5 . 1 1 9 9 GLU CB C 13 30.117 . . 1 . 385 . . 9 GLU CB . 17513 1 6 . 1 1 9 9 GLU N N 15 122.405 0.058 . 1 . 387 . . 9 GLU N . 17513 1 7 . 1 1 10 10 LEU H H 1 8.442 0.009 . 1 . 381 . . 10 LEU H . 17513 1 8 . 1 1 10 10 LEU HA H 1 4.317 . . 1 . 419 . . 10 LEU HA . 17513 1 9 . 1 1 10 10 LEU C C 13 177.416 0.03 . 1 . 380 . . 10 LEU C . 17513 1 10 . 1 1 10 10 LEU CA C 13 55.123 0.017 . 1 . 377 . . 10 LEU CA . 17513 1 11 . 1 1 10 10 LEU CB C 13 42.006 . . 1 . 379 . . 10 LEU CB . 17513 1 12 . 1 1 10 10 LEU N N 15 123.833 0.063 . 1 . 382 . . 10 LEU N . 17513 1 13 . 1 1 11 11 LYS H H 1 8.436 0.011 . 1 . 374 . . 11 LYS H . 17513 1 14 . 1 1 11 11 LYS C C 13 176.308 0.002 . 1 . 337 . . 11 LYS C . 17513 1 15 . 1 1 11 11 LYS CA C 13 56.409 0.032 . 1 . 335 . . 11 LYS CA . 17513 1 16 . 1 1 11 11 LYS CB C 13 32.832 . . 1 . 336 . . 11 LYS CB . 17513 1 17 . 1 1 11 11 LYS N N 15 122.340 0.041 . 1 . 375 . . 11 LYS N . 17513 1 18 . 1 1 12 12 ASN H H 1 8.536 0.01 . 1 . 152 . . 12 ASN H . 17513 1 19 . 1 1 12 12 ASN HA H 1 4.710 . . 1 . 463 . . 12 ASN HA . 17513 1 20 . 1 1 12 12 ASN C C 13 175.139 0.005 . 1 . 304 . . 12 ASN C . 17513 1 21 . 1 1 12 12 ASN CA C 13 53.232 0.053 . 1 . 184 . . 12 ASN CA . 17513 1 22 . 1 1 12 12 ASN CB C 13 38.820 . . 1 . 185 . . 12 ASN CB . 17513 1 23 . 1 1 12 12 ASN N N 15 119.717 0.101 . 1 . 153 . . 12 ASN N . 17513 1 24 . 1 1 13 13 SER H H 1 8.371 0.012 . 1 . 182 . . 13 SER H . 17513 1 25 . 1 1 13 13 SER HA H 1 4.457 . . 1 . 471 . . 13 SER HA . 17513 1 26 . 1 1 13 13 SER C C 13 174.581 0.001 . 1 . 291 . . 13 SER C . 17513 1 27 . 1 1 13 13 SER CA C 13 58.385 0.039 . 1 . 326 . . 13 SER CA . 17513 1 28 . 1 1 13 13 SER CB C 13 63.684 . . 1 . 221 . . 13 SER CB . 17513 1 29 . 1 1 13 13 SER N N 15 116.289 0.042 . 1 . 183 . . 13 SER N . 17513 1 30 . 1 1 14 14 ILE H H 1 8.290 0.011 . 1 . 214 . . 14 ILE H . 17513 1 31 . 1 1 14 14 ILE HA H 1 4.186 . . 1 . 434 . . 14 ILE HA . 17513 1 32 . 1 1 14 14 ILE C C 13 176.454 0.013 . 1 . 265 . . 14 ILE C . 17513 1 33 . 1 1 14 14 ILE CA C 13 61.415 0.024 . 1 . 163 . . 14 ILE CA . 17513 1 34 . 1 1 14 14 ILE CB C 13 38.506 . . 1 . 164 . . 14 ILE CB . 17513 1 35 . 1 1 14 14 ILE N N 15 122.450 0.025 . 1 . 215 . . 14 ILE N . 17513 1 36 . 1 1 15 15 SER H H 1 8.376 0.013 . 1 . 161 . . 15 SER H . 17513 1 37 . 1 1 15 15 SER HA H 1 4.401 . . 1 . 465 . . 15 SER HA . 17513 1 38 . 1 1 15 15 SER C C 13 174.094 0.007 . 1 . 289 . . 15 SER C . 17513 1 39 . 1 1 15 15 SER CA C 13 58.468 0.04 . 1 . 323 . . 15 SER CA . 17513 1 40 . 1 1 15 15 SER CB C 13 63.834 . . 1 . 86 . . 15 SER CB . 17513 1 41 . 1 1 15 15 SER N N 15 119.277 0.057 . 1 . 162 . . 15 SER N . 17513 1 42 . 1 1 16 16 ASP H H 1 8.305 0.01 . 1 . 84 . . 16 ASP H . 17513 1 43 . 1 1 16 16 ASP HA H 1 4.576 . . 1 . 435 . . 16 ASP HA . 17513 1 44 . 1 1 16 16 ASP C C 13 175.882 0.03 . 1 . 260 . . 16 ASP C . 17513 1 45 . 1 1 16 16 ASP CA C 13 54.351 0.04 . 1 . 319 . . 16 ASP CA . 17513 1 46 . 1 1 16 16 ASP CB C 13 41.165 . . 1 . 217 . . 16 ASP CB . 17513 1 47 . 1 1 16 16 ASP N N 15 122.341 0.062 . 1 . 85 . . 16 ASP N . 17513 1 48 . 1 1 17 17 TYR H H 1 8.139 0.013 . 1 . 283 . . 17 TYR H . 17513 1 49 . 1 1 17 17 TYR HA H 1 4.584 . . 1 . 458 . . 17 TYR HA . 17513 1 50 . 1 1 17 17 TYR C C 13 176.090 0.014 . 1 . 285 . . 17 TYR C . 17513 1 51 . 1 1 17 17 TYR CA C 13 58.014 0.012 . 1 . 176 . . 17 TYR CA . 17513 1 52 . 1 1 17 17 TYR CB C 13 38.599 . . 1 . 180 . . 17 TYR CB . 17513 1 53 . 1 1 17 17 TYR N N 15 120.742 0.075 . 1 . 284 . . 17 TYR N . 17513 1 54 . 1 1 18 18 THR H H 1 8.195 0.013 . 1 . 174 . . 18 THR H . 17513 1 55 . 1 1 18 18 THR C C 13 174.391 0.003 . 1 . 253 . . 18 THR C . 17513 1 56 . 1 1 18 18 THR CA C 13 61.884 0.02 . 1 . 47 . . 18 THR CA . 17513 1 57 . 1 1 18 18 THR CB C 13 70.053 . . 1 . 46 . . 18 THR CB . 17513 1 58 . 1 1 18 18 THR N N 15 116.751 0.015 . 1 . 175 . . 18 THR N . 17513 1 59 . 1 1 19 19 GLU H H 1 8.471 0.011 . 1 . 44 . . 19 GLU H . 17513 1 60 . 1 1 19 19 GLU HA H 1 4.178 . . 1 . 422 . . 19 GLU HA . 17513 1 61 . 1 1 19 19 GLU C C 13 176.650 0.007 . 1 . 247 . . 19 GLU C . 17513 1 62 . 1 1 19 19 GLU CA C 13 57.198 0.044 . 1 . 310 . . 19 GLU CA . 17513 1 63 . 1 1 19 19 GLU CB C 13 29.929 . . 1 . 29 . . 19 GLU CB . 17513 1 64 . 1 1 19 19 GLU N N 15 123.380 0.106 . 1 . 45 . . 19 GLU N . 17513 1 65 . 1 1 20 20 ALA H H 1 8.343 0.012 . 1 . 27 . . 20 ALA H . 17513 1 66 . 1 1 20 20 ALA HA H 1 4.196 . . 1 . 415 . . 20 ALA HA . 17513 1 67 . 1 1 20 20 ALA C C 13 178.366 0.001 . 1 . 246 . . 20 ALA C . 17513 1 68 . 1 1 20 20 ALA CA C 13 53.224 0.04 . 1 . 401 . . 20 ALA CA . 17513 1 69 . 1 1 20 20 ALA CB C 13 19.193 . . 1 . 156 . . 20 ALA CB . 17513 1 70 . 1 1 20 20 ALA N N 15 124.160 0.058 . 1 . 28 . . 20 ALA N . 17513 1 71 . 1 1 21 21 GLU H H 1 8.308 0.011 . 1 . 154 . . 21 GLU H . 17513 1 72 . 1 1 21 21 GLU C C 13 176.804 0.012 . 1 . 277 . . 21 GLU C . 17513 1 73 . 1 1 21 21 GLU CA C 13 57.148 0.03 . 1 . 116 . . 21 GLU CA . 17513 1 74 . 1 1 21 21 GLU CB C 13 30.016 . . 1 . 232 . . 21 GLU CB . 17513 1 75 . 1 1 21 21 GLU N N 15 119.592 0.111 . 1 . 155 . . 21 GLU N . 17513 1 76 . 1 1 22 22 PHE H H 1 8.249 0.013 . 1 . 114 . . 22 PHE H . 17513 1 77 . 1 1 22 22 PHE HA H 1 4.507 . . 1 . 448 . . 22 PHE HA . 17513 1 78 . 1 1 22 22 PHE C C 13 175.992 0.004 . 1 . 276 . . 22 PHE C . 17513 1 79 . 1 1 22 22 PHE CA C 13 58.440 0.01 . 1 . 58 . . 22 PHE CA . 17513 1 80 . 1 1 22 22 PHE CB C 13 39.055 . . 1 . 231 . . 22 PHE CB . 17513 1 81 . 1 1 22 22 PHE N N 15 121.382 0.085 . 1 . 115 . . 22 PHE N . 17513 1 82 . 1 1 23 23 VAL H H 1 8.062 0.011 . 1 . 56 . . 23 VAL H . 17513 1 83 . 1 1 23 23 VAL HA H 1 3.896 . . 1 . 428 . . 23 VAL HA . 17513 1 84 . 1 1 23 23 VAL C C 13 176.200 0.002 . 1 . 255 . . 23 VAL C . 17513 1 85 . 1 1 23 23 VAL CA C 13 62.967 0.015 . 1 . 39 . . 23 VAL CA . 17513 1 86 . 1 1 23 23 VAL CB C 13 32.659 . . 1 . 40 . . 23 VAL CB . 17513 1 87 . 1 1 23 23 VAL N N 15 123.114 0.054 . 1 . 57 . . 23 VAL N . 17513 1 88 . 1 1 24 24 GLN H H 1 8.337 0.015 . 1 . 37 . . 24 GLN H . 17513 1 89 . 1 1 24 24 GLN HA H 1 4.154 . . 1 . 418 . . 24 GLN HA . 17513 1 90 . 1 1 24 24 GLN C C 13 176.068 0.013 . 1 . 235 . . 24 GLN C . 17513 1 91 . 1 1 24 24 GLN CA C 13 56.251 0.014 . 1 . 9 . . 24 GLN CA . 17513 1 92 . 1 1 24 24 GLN N N 15 123.761 0.055 . 1 . 38 . . 24 GLN N . 17513 1 93 . 1 1 25 25 ALA H H 1 8.366 0.013 . 1 . 7 . . 25 ALA H . 17513 1 94 . 1 1 25 25 ALA HA H 1 4.214 . . 1 . 406 . . 25 ALA HA . 17513 1 95 . 1 1 25 25 ALA C C 13 177.950 0.012 . 1 . 234 . . 25 ALA C . 17513 1 96 . 1 1 25 25 ALA CA C 13 52.708 . . 1 . 307 . . 25 ALA CA . 17513 1 97 . 1 1 25 25 ALA N N 15 125.474 0.055 . 1 . 8 . . 25 ALA N . 17513 1 98 . 1 1 26 26 ALA H H 1 8.267 0.013 . 1 . 63 . . 26 ALA H . 17513 1 99 . 1 1 26 26 ALA HA H 1 4.194 . . 1 . 427 . . 26 ALA HA . 17513 1 100 . 1 1 26 26 ALA C C 13 178.229 0.004 . 1 . 257 . . 26 ALA C . 17513 1 101 . 1 1 26 26 ALA CA C 13 52.767 0.006 . 1 . 65 . . 26 ALA CA . 17513 1 102 . 1 1 26 26 ALA CB C 13 18.807 0.047 . 1 . 66 . . 26 ALA CB . 17513 1 103 . 1 1 26 26 ALA N N 15 123.199 0.097 . 1 . 64 . . 26 ALA N . 17513 1 104 . 1 1 27 27 LYS H H 1 8.239 0.014 . 1 . 143 . . 27 LYS H . 17513 1 105 . 1 1 27 27 LYS C C 13 177.036 0.017 . 1 . 287 . . 27 LYS C . 17513 1 106 . 1 1 27 27 LYS CA C 13 56.641 0.04 . 1 . 321 . . 27 LYS CA . 17513 1 107 . 1 1 27 27 LYS CB C 13 32.950 . . 1 . 98 . . 27 LYS CB . 17513 1 108 . 1 1 27 27 LYS N N 15 120.463 0.014 . 1 . 144 . . 27 LYS N . 17513 1 109 . 1 1 28 28 GLU H H 1 8.385 0.012 . 1 . 96 . . 28 GLU H . 17513 1 110 . 1 1 28 28 GLU C C 13 176.770 0.001 . 1 . 268 . . 28 GLU C . 17513 1 111 . 1 1 28 28 GLU CA C 13 56.685 0.047 . 1 . 93 . . 28 GLU CA . 17513 1 112 . 1 1 28 28 GLU CB C 13 29.939 . . 1 . 94 . . 28 GLU CB . 17513 1 113 . 1 1 28 28 GLU N N 15 122.019 0.079 . 1 . 97 . . 28 GLU N . 17513 1 114 . 1 1 29 29 ILE H H 1 8.169 0.015 . 1 . 91 . . 29 ILE H . 17513 1 115 . 1 1 29 29 ILE HA H 1 4.073 . . 1 . 443 . . 29 ILE HA . 17513 1 116 . 1 1 29 29 ILE C C 13 176.519 0.0 . 1 . 267 . . 29 ILE C . 17513 1 117 . 1 1 29 29 ILE CA C 13 61.447 0.035 . 1 . 12 . . 29 ILE CA . 17513 1 118 . 1 1 29 29 ILE CB C 13 38.542 . . 1 . 13 . . 29 ILE CB . 17513 1 119 . 1 1 29 29 ILE N N 15 121.944 0.04 . 1 . 92 . . 29 ILE N . 17513 1 120 . 1 1 30 30 GLU H H 1 8.453 0.014 . 1 . 10 . . 30 GLU H . 17513 1 121 . 1 1 30 30 GLU HA H 1 4.236 . . 1 . 409 . . 30 GLU HA . 17513 1 122 . 1 1 30 30 GLU C C 13 176.606 0.01 . 1 . 239 . . 30 GLU C . 17513 1 123 . 1 1 30 30 GLU CA C 13 56.789 0.005 . 1 . 69 . . 30 GLU CA . 17513 1 124 . 1 1 30 30 GLU CB C 13 29.960 . . 1 . 70 . . 30 GLU CB . 17513 1 125 . 1 1 30 30 GLU N N 15 124.928 0.047 . 1 . 11 . . 30 GLU N . 17513 1 126 . 1 1 31 31 LYS H H 1 8.356 0.012 . 1 . 67 . . 31 LYS H . 17513 1 127 . 1 1 31 31 LYS HA H 1 4.245 . . 1 . 433 . . 31 LYS HA . 17513 1 128 . 1 1 31 31 LYS C C 13 176.682 0.03 . 1 . 258 . . 31 LYS C . 17513 1 129 . 1 1 31 31 LYS N N 15 122.536 0.097 . 1 . 68 . . 31 LYS N . 17513 1 130 . 1 1 32 32 GLU H H 1 8.465 0.014 . 1 . 108 . . 32 GLU H . 17513 1 131 . 1 1 32 32 GLU HA H 1 4.227 . . 1 . 441 . . 32 GLU HA . 17513 1 132 . 1 1 32 32 GLU C C 13 176.274 0.019 . 1 . 273 . . 32 GLU C . 17513 1 133 . 1 1 32 32 GLU CA C 13 56.740 0.062 . 1 . 147 . . 32 GLU CA . 17513 1 134 . 1 1 32 32 GLU CB C 13 30.177 . . 1 . 220 . . 32 GLU CB . 17513 1 135 . 1 1 32 32 GLU N N 15 121.703 0.079 . 1 . 109 . . 32 GLU N . 17513 1 136 . 1 1 33 33 ASN H H 1 8.571 0.014 . 1 . 145 . . 33 ASN H . 17513 1 137 . 1 1 33 33 ASN HA H 1 4.709 . . 1 . 461 . . 33 ASN HA . 17513 1 138 . 1 1 33 33 ASN C C 13 175.114 0.001 . 1 . 305 . . 33 ASN C . 17513 1 139 . 1 1 33 33 ASN CA C 13 53.145 0.048 . 1 . 121 . . 33 ASN CA . 17513 1 140 . 1 1 33 33 ASN CB C 13 38.809 0.079 . 1 . 122 . . 33 ASN CB . 17513 1 141 . 1 1 33 33 ASN N N 15 120.342 0.107 . 1 . 146 . . 33 ASN N . 17513 1 142 . 1 1 34 34 VAL H H 1 8.171 0.016 . 1 . 119 . . 34 VAL H . 17513 1 143 . 1 1 34 34 VAL HA H 1 4.083 . . 1 . 449 . . 34 VAL HA . 17513 1 144 . 1 1 34 34 VAL C C 13 175.814 0.0 . 1 . 278 . . 34 VAL C . 17513 1 145 . 1 1 34 34 VAL CA C 13 62.224 0.013 . 1 . 327 . . 34 VAL CA . 17513 1 146 . 1 1 34 34 VAL CB C 13 32.657 . . 1 . 3 . . 34 VAL CB . 17513 1 147 . 1 1 34 34 VAL N N 15 121.141 0.042 . 1 . 120 . . 34 VAL N . 17513 1 148 . 1 1 35 35 ALA H H 1 8.451 0.013 . 1 . 1 . . 35 ALA H . 17513 1 149 . 1 1 35 35 ALA HA H 1 4.303 . . 1 . 402 . . 35 ALA HA . 17513 1 150 . 1 1 35 35 ALA C C 13 177.449 0.004 . 1 . 233 . . 35 ALA C . 17513 1 151 . 1 1 35 35 ALA CA C 13 52.331 0.064 . 1 . 306 . . 35 ALA CA . 17513 1 152 . 1 1 35 35 ALA N N 15 128.055 0.084 . 1 . 2 . . 35 ALA N . 17513 1 153 . 1 1 36 36 ALA H H 1 8.419 0.014 . 1 . 34 . . 36 ALA H . 17513 1 154 . 1 1 36 36 ALA HA H 1 4.352 . . 1 . 416 . . 36 ALA HA . 17513 1 155 . 1 1 36 36 ALA C C 13 178.028 0.007 . 1 . 294 . . 36 ALA C . 17513 1 156 . 1 1 36 36 ALA CB C 13 19.188 0.021 . 1 . 36 . . 36 ALA CB . 17513 1 157 . 1 1 36 36 ALA N N 15 124.143 0.078 . 1 . 35 . . 36 ALA N . 17513 1 158 . 1 1 37 37 THR H H 1 8.211 0.014 . 1 . 193 . . 37 THR H . 17513 1 159 . 1 1 37 37 THR HA H 1 4.340 . . 1 . 474 . . 37 THR HA . 17513 1 160 . 1 1 37 37 THR C C 13 174.391 0.005 . 1 . 261 . . 37 THR C . 17513 1 161 . 1 1 37 37 THR CA C 13 61.473 0.009 . 1 . 312 . . 37 THR CA . 17513 1 162 . 1 1 37 37 THR CB C 13 69.818 . . 1 . 73 . . 37 THR CB . 17513 1 163 . 1 1 37 37 THR N N 15 113.061 0.039 . 1 . 194 . . 37 THR N . 17513 1 164 . 1 1 38 38 ASP H H 1 8.381 0.016 . 1 . 71 . . 38 ASP H . 17513 1 165 . 1 1 38 38 ASP HA H 1 4.596 . . 1 . 437 . . 38 ASP HA . 17513 1 166 . 1 1 38 38 ASP C C 13 175.884 0.003 . 1 . 259 . . 38 ASP C . 17513 1 167 . 1 1 38 38 ASP CA C 13 54.327 0.09 . 1 . 166 . . 38 ASP CA . 17513 1 168 . 1 1 38 38 ASP CB C 13 41.067 . . 1 . 126 . . 38 ASP CB . 17513 1 169 . 1 1 38 38 ASP N N 15 122.307 0.079 . 1 . 72 . . 38 ASP N . 17513 1 170 . 1 1 39 39 ASP H H 1 8.353 0.015 . 1 . 123 . . 39 ASP H . 17513 1 171 . 1 1 39 39 ASP HA H 1 4.574 . . 1 . 453 . . 39 ASP HA . 17513 1 172 . 1 1 39 39 ASP C C 13 176.185 0.002 . 1 . 299 . . 39 ASP C . 17513 1 173 . 1 1 39 39 ASP CA C 13 54.327 0.04 . 1 . 125 . . 39 ASP CA . 17513 1 174 . 1 1 39 39 ASP CB C 13 41.018 . . 1 . 136 . . 39 ASP CB . 17513 1 175 . 1 1 39 39 ASP N N 15 120.978 0.046 . 1 . 124 . . 39 ASP N . 17513 1 176 . 1 1 40 40 VAL H H 1 8.134 0.016 . 1 . 134 . . 40 VAL H . 17513 1 177 . 1 1 40 40 VAL HA H 1 4.045 . . 1 . 459 . . 40 VAL HA . 17513 1 178 . 1 1 40 40 VAL C C 13 176.235 0.025 . 1 . 237 . . 40 VAL C . 17513 1 179 . 1 1 40 40 VAL CA C 13 62.446 0.01 . 1 . 228 . . 40 VAL CA . 17513 1 180 . 1 1 40 40 VAL N N 15 120.634 0.065 . 1 . 135 . . 40 VAL N . 17513 1 181 . 1 1 41 41 LEU H H 1 8.376 0.013 . 1 . 226 . . 41 LEU H . 17513 1 182 . 1 1 41 41 LEU HA H 1 4.312 . . 1 . 404 . . 41 LEU HA . 17513 1 183 . 1 1 41 41 LEU C C 13 177.008 0.03 . 1 . 236 . . 41 LEU C . 17513 1 184 . 1 1 41 41 LEU CA C 13 55.036 0.007 . 1 . 308 . . 41 LEU CA . 17513 1 185 . 1 1 41 41 LEU CB C 13 42.296 . . 1 . 347 . . 41 LEU CB . 17513 1 186 . 1 1 41 41 LEU N N 15 125.931 0.034 . 1 . 227 . . 41 LEU N . 17513 1 187 . 1 1 42 42 ASP H H 1 8.391 0.0 . 1 . 333 . . 42 ASP H . 17513 1 188 . 1 1 42 42 ASP C C 13 176.393 0.002 . 1 . 352 . . 42 ASP C . 17513 1 189 . 1 1 42 42 ASP CA C 13 54.266 0.015 . 1 . 349 . . 42 ASP CA . 17513 1 190 . 1 1 42 42 ASP CB C 13 40.951 . . 1 . 348 . . 42 ASP CB . 17513 1 191 . 1 1 42 42 ASP N N 15 122.219 0.012 . 1 . 334 . . 42 ASP N . 17513 1 192 . 1 1 43 43 VAL H H 1 8.087 0.012 . 1 . 280 . . 43 VAL H . 17513 1 193 . 1 1 43 43 VAL HA H 1 4.042 . . 1 . 456 . . 43 VAL HA . 17513 1 194 . 1 1 43 43 VAL C C 13 176.069 0.002 . 1 . 353 . . 43 VAL C . 17513 1 195 . 1 1 43 43 VAL CA C 13 62.441 0.004 . 1 . 350 . . 43 VAL CA . 17513 1 196 . 1 1 43 43 VAL CB C 13 32.342 . . 1 . 358 . . 43 VAL CB . 17513 1 197 . 1 1 43 43 VAL N N 15 120.896 0.079 . 1 . 281 . . 43 VAL N . 17513 1 198 . 1 1 44 44 ALA H H 1 8.404 0.013 . 1 . 354 . . 44 ALA H . 17513 1 199 . 1 1 44 44 ALA HA H 1 4.275 . . 1 . 403 . . 44 ALA HA . 17513 1 200 . 1 1 44 44 ALA C C 13 177.980 0.001 . 1 . 356 . . 44 ALA C . 17513 1 201 . 1 1 44 44 ALA CA C 13 52.648 0.007 . 1 . 357 . . 44 ALA CA . 17513 1 202 . 1 1 44 44 ALA CB C 13 18.837 . . 1 . 362 . . 44 ALA CB . 17513 1 203 . 1 1 44 44 ALA N N 15 126.862 0.076 . 1 . 355 . . 44 ALA N . 17513 1 204 . 1 1 45 45 LEU H H 1 8.145 0.01 . 1 . 359 . . 45 LEU H . 17513 1 205 . 1 1 45 45 LEU HA H 1 4.585 . . 1 . 450 . . 45 LEU HA . 17513 1 206 . 1 1 45 45 LEU C C 13 177.601 0.009 . 1 . 363 . . 45 LEU C . 17513 1 207 . 1 1 45 45 LEU CA C 13 55.244 0.059 . 1 . 361 . . 45 LEU CA . 17513 1 208 . 1 1 45 45 LEU CB C 13 42.056 . . 1 . 365 . . 45 LEU CB . 17513 1 209 . 1 1 45 45 LEU N N 15 121.119 0.058 . 1 . 360 . . 45 LEU N . 17513 1 210 . 1 1 46 46 GLU H H 1 8.306 0.017 . 1 . 315 . . 46 GLU H . 17513 1 211 . 1 1 46 46 GLU HA H 1 4.133 . . 1 . 454 . . 46 GLU HA . 17513 1 212 . 1 1 46 46 GLU C C 13 176.191 0.004 . 1 . 364 . . 46 GLU C . 17513 1 213 . 1 1 46 46 GLU CA C 13 56.775 0.004 . 1 . 366 . . 46 GLU CA . 17513 1 214 . 1 1 46 46 GLU CB C 13 30.033 . . 1 . 367 . . 46 GLU CB . 17513 1 215 . 1 1 46 46 GLU N N 15 120.863 0.055 . 1 . 316 . . 46 GLU N . 17513 1 216 . 1 1 47 47 HIS H H 1 8.307 0.013 . 1 . 218 . . 47 HIS H . 17513 1 217 . 1 1 47 47 HIS HA H 1 4.113 . . 1 . 464 . . 47 HIS HA . 17513 1 218 . 1 1 47 47 HIS C C 13 174.491 0.03 . 1 . 368 . . 47 HIS C . 17513 1 219 . 1 1 47 47 HIS N N 15 119.540 0.103 . 1 . 219 . . 47 HIS N . 17513 1 220 . 1 1 48 48 PHE H H 1 8.214 0.009 . 1 . 103 . . 48 PHE H . 17513 1 221 . 1 1 48 48 PHE C C 13 175.343 0.003 . 1 . 270 . . 48 PHE C . 17513 1 222 . 1 1 48 48 PHE CA C 13 57.883 0.018 . 1 . 54 . . 48 PHE CA . 17513 1 223 . 1 1 48 48 PHE CB C 13 39.600 . . 1 . 55 . . 48 PHE CB . 17513 1 224 . 1 1 48 48 PHE N N 15 121.808 0.026 . 1 . 104 . . 48 PHE N . 17513 1 225 . 1 1 49 49 VAL H H 1 8.109 0.011 . 1 . 52 . . 49 VAL H . 17513 1 226 . 1 1 49 49 VAL HA H 1 3.967 . . 1 . 424 . . 49 VAL HA . 17513 1 227 . 1 1 49 49 VAL C C 13 175.297 0.009 . 1 . 238 . . 49 VAL C . 17513 1 228 . 1 1 49 49 VAL CA C 13 62.132 . . 1 . 6 . . 49 VAL CA . 17513 1 229 . 1 1 49 49 VAL CB C 13 32.816 . . 1 . 229 . . 49 VAL CB . 17513 1 230 . 1 1 49 49 VAL N N 15 123.363 0.086 . 1 . 53 . . 49 VAL N . 17513 1 231 . 1 1 50 50 LYS H H 1 8.384 0.017 . 1 . 4 . . 50 LYS H . 17513 1 232 . 1 1 50 50 LYS HA H 1 4.312 . . 1 . 405 . . 50 LYS HA . 17513 1 233 . 1 1 50 50 LYS C C 13 176.389 0.03 . 1 . 332 . . 50 LYS C . 17513 1 234 . 1 1 50 50 LYS CA C 13 56.308 0.04 . 1 . 43 . . 50 LYS CA . 17513 1 235 . 1 1 50 50 LYS CB C 13 33.015 0.028 . 1 . 216 . . 50 LYS CB . 17513 1 236 . 1 1 50 50 LYS N N 15 125.913 0.018 . 1 . 5 . . 50 LYS N . 17513 1 237 . 1 1 51 51 ILE H H 1 8.415 0.013 . 1 . 41 . . 51 ILE H . 17513 1 238 . 1 1 51 51 ILE HA H 1 4.204 . . 1 . 417 . . 51 ILE HA . 17513 1 239 . 1 1 51 51 ILE C C 13 176.387 0.002 . 1 . 249 . . 51 ILE C . 17513 1 240 . 1 1 51 51 ILE CA C 13 61.066 0.008 . 1 . 159 . . 51 ILE CA . 17513 1 241 . 1 1 51 51 ILE CB C 13 38.523 . . 1 . 160 . . 51 ILE CB . 17513 1 242 . 1 1 51 51 ILE N N 15 123.825 0.077 . 1 . 42 . . 51 ILE N . 17513 1 243 . 1 1 52 52 THR H H 1 8.301 0.012 . 1 . 157 . . 52 THR H . 17513 1 244 . 1 1 52 52 THR HA H 1 4.289 . . 1 . 468 . . 52 THR HA . 17513 1 245 . 1 1 52 52 THR C C 13 174.052 0.001 . 1 . 303 . . 52 THR C . 17513 1 246 . 1 1 52 52 THR CA C 13 61.744 0.012 . 1 . 322 . . 52 THR CA . 17513 1 247 . 1 1 52 52 THR CB C 13 69.676 . . 1 . 346 . . 52 THR CB . 17513 1 248 . 1 1 52 52 THR N N 15 119.105 0.056 . 1 . 158 . . 52 THR N . 17513 1 249 . 1 1 53 53 GLU H H 1 8.422 0.011 . 1 . 250 . . 53 GLU H . 17513 1 250 . 1 1 53 53 GLU HA H 1 4.191 . . 1 . 421 . . 53 GLU HA . 17513 1 251 . 1 1 53 53 GLU C C 13 175.675 0.011 . 1 . 252 . . 53 GLU C . 17513 1 252 . 1 1 53 53 GLU CA C 13 56.167 0.04 . 1 . 340 . . 53 GLU CA . 17513 1 253 . 1 1 53 53 GLU CB C 13 30.386 . . 1 . 342 . . 53 GLU CB . 17513 1 254 . 1 1 53 53 GLU N N 15 123.643 0.053 . 1 . 251 . . 53 GLU N . 17513 1 255 . 1 1 54 54 HIS H H 1 8.598 0.033 . 1 . 338 . . 54 HIS H . 17513 1 256 . 1 1 54 54 HIS HA H 1 4.913 . . 1 . 452 . . 54 HIS HA . 17513 1 257 . 1 1 54 54 HIS C C 13 173.977 0.704 . 1 . 343 . . 54 HIS C . 17513 1 258 . 1 1 54 54 HIS CA C 13 53.823 . . 1 . 341 . . 54 HIS CA . 17513 1 259 . 1 1 54 54 HIS N N 15 120.899 0.047 . 1 . 339 . . 54 HIS N . 17513 1 260 . 1 1 55 55 PRO C C 13 176.860 0.03 . 1 . 330 . . 55 PRO C . 17513 1 261 . 1 1 55 55 PRO CA C 13 63.495 0.04 . 1 . 318 . . 55 PRO CA . 17513 1 262 . 1 1 55 55 PRO CB C 13 31.994 . . 1 . 133 . . 55 PRO CB . 17513 1 263 . 1 1 56 56 ASP H H 1 8.806 0.021 . 1 . 131 . . 56 ASP H . 17513 1 264 . 1 1 56 56 ASP HA H 1 4.629 . . 1 . 451 . . 56 ASP HA . 17513 1 265 . 1 1 56 56 ASP C C 13 176.933 0.014 . 1 . 282 . . 56 ASP C . 17513 1 266 . 1 1 56 56 ASP CA C 13 54.352 0.024 . 1 . 201 . . 56 ASP CA . 17513 1 267 . 1 1 56 56 ASP CB C 13 41.108 . . 1 . 202 . . 56 ASP CB . 17513 1 268 . 1 1 56 56 ASP N N 15 120.785 0.047 . 1 . 132 . . 56 ASP N . 17513 1 269 . 1 1 57 57 GLY H H 1 8.457 0.028 . 1 . 199 . . 57 GLY H . 17513 1 270 . 1 1 57 57 GLY HA2 H 1 4.022 . . 1 . 476 . . 57 GLY HA2 . 17513 1 271 . 1 1 57 57 GLY C C 13 174.681 0.009 . 1 . 292 . . 57 GLY C . 17513 1 272 . 1 1 57 57 GLY CA C 13 45.554 0.019 . 1 . 192 . . 57 GLY CA . 17513 1 273 . 1 1 57 57 GLY N N 15 109.506 0.046 . 1 . 200 . . 57 GLY N . 17513 1 274 . 1 1 58 58 THR H H 1 8.167 0.01 . 1 . 190 . . 58 THR H . 17513 1 275 . 1 1 58 58 THR HA H 1 4.312 . . 1 . 473 . . 58 THR HA . 17513 1 276 . 1 1 58 58 THR C C 13 174.320 0.006 . 1 . 293 . . 58 THR C . 17513 1 277 . 1 1 58 58 THR CA C 13 62.138 0.02 . 1 . 77 . . 58 THR CA . 17513 1 278 . 1 1 58 58 THR CB C 13 69.859 . . 1 . 76 . . 58 THR CB . 17513 1 279 . 1 1 58 58 THR N N 15 113.425 0.052 . 1 . 191 . . 58 THR N . 17513 1 280 . 1 1 59 59 ASP H H 1 8.499 0.013 . 1 . 74 . . 59 ASP H . 17513 1 281 . 1 1 59 59 ASP HA H 1 4.596 . . 1 . 432 . . 59 ASP HA . 17513 1 282 . 1 1 59 59 ASP C C 13 175.862 0.003 . 1 . 262 . . 59 ASP C . 17513 1 283 . 1 1 59 59 ASP CA C 13 54.390 0.024 . 1 . 89 . . 59 ASP CA . 17513 1 284 . 1 1 59 59 ASP CB C 13 40.963 . . 1 . 90 . . 59 ASP CB . 17513 1 285 . 1 1 59 59 ASP N N 15 122.467 0.068 . 1 . 75 . . 59 ASP N . 17513 1 286 . 1 1 60 60 LEU H H 1 8.166 0.001 . 1 . 87 . . 60 LEU H . 17513 1 287 . 1 1 60 60 LEU HA H 1 4.258 . . 1 . 438 . . 60 LEU HA . 17513 1 288 . 1 1 60 60 LEU C C 13 176.725 0.0 . 1 . 266 . . 60 LEU C . 17513 1 289 . 1 1 60 60 LEU CA C 13 55.067 0.006 . 1 . 101 . . 60 LEU CA . 17513 1 290 . 1 1 60 60 LEU N N 15 122.216 0.048 . 1 . 88 . . 60 LEU N . 17513 1 291 . 1 1 61 61 ILE H H 1 8.236 0.002 . 1 . 99 . . 61 ILE H . 17513 1 292 . 1 1 61 61 ILE HA H 1 4.009 . . 1 . 439 . . 61 ILE HA . 17513 1 293 . 1 1 61 61 ILE C C 13 175.131 0.0 . 1 . 269 . . 61 ILE C . 17513 1 294 . 1 1 61 61 ILE CA C 13 60.734 0.027 . 1 . 19 . . 61 ILE CA . 17513 1 295 . 1 1 61 61 ILE CB C 13 38.792 . . 1 . 23 . . 61 ILE CB . 17513 1 296 . 1 1 61 61 ILE N N 15 122.002 0.04 . 1 . 100 . . 61 ILE N . 17513 1 297 . 1 1 62 62 TYR H H 1 8.201 0.01 . 1 . 17 . . 62 TYR H . 17513 1 298 . 1 1 62 62 TYR HA H 1 4.513 . . 1 . 411 . . 62 TYR HA . 17513 1 299 . 1 1 62 62 TYR C C 13 174.410 0.001 . 1 . 241 . . 62 TYR C . 17513 1 300 . 1 1 62 62 TYR CA C 13 57.303 0.009 . 1 . 230 . . 62 TYR CA . 17513 1 301 . 1 1 62 62 TYR CB C 13 39.130 . . 1 . 22 . . 62 TYR CB . 17513 1 302 . 1 1 62 62 TYR N N 15 124.775 0.106 . 1 . 18 . . 62 TYR N . 17513 1 303 . 1 1 63 63 TYR H H 1 8.225 0.02 . 1 . 20 . . 63 TYR H . 17513 1 304 . 1 1 63 63 TYR HA H 1 4.711 . . 1 . 412 . . 63 TYR HA . 17513 1 305 . 1 1 63 63 TYR C C 13 173.390 0.03 . 1 . 242 . . 63 TYR C . 17513 1 306 . 1 1 63 63 TYR CA C 13 55.330 0.04 . 1 . 328 . . 63 TYR CA . 17513 1 307 . 1 1 63 63 TYR N N 15 124.689 0.066 . 1 . 21 . . 63 TYR N . 17513 1 308 . 1 1 64 64 PRO C C 13 176.902 0.03 . 1 . 331 . . 64 PRO C . 17513 1 309 . 1 1 64 64 PRO CA C 13 63.033 0.023 . 1 . 188 . . 64 PRO CA . 17513 1 310 . 1 1 64 64 PRO CB C 13 32.016 . . 1 . 189 . . 64 PRO CB . 17513 1 311 . 1 1 65 65 SER H H 1 8.458 0.013 . 1 . 186 . . 65 SER H . 17513 1 312 . 1 1 65 65 SER HA H 1 4.416 . . 1 . 472 . . 65 SER HA . 17513 1 313 . 1 1 65 65 SER C C 13 174.384 0.006 . 1 . 264 . . 65 SER C . 17513 1 314 . 1 1 65 65 SER CA C 13 58.282 0.074 . 1 . 95 . . 65 SER CA . 17513 1 315 . 1 1 65 65 SER CB C 13 63.748 . . 1 . 80 . . 65 SER CB . 17513 1 316 . 1 1 65 65 SER N N 15 115.887 0.042 . 1 . 187 . . 65 SER N . 17513 1 317 . 1 1 66 66 ASP H H 1 8.444 0.013 . 1 . 78 . . 66 ASP H . 17513 1 318 . 1 1 66 66 ASP C C 13 175.857 0.011 . 1 . 263 . . 66 ASP C . 17513 1 319 . 1 1 66 66 ASP CA C 13 54.281 0.034 . 1 . 313 . . 66 ASP CA . 17513 1 320 . 1 1 66 66 ASP CB C 13 41.175 . . 1 . 167 . . 66 ASP CB . 17513 1 321 . 1 1 66 66 ASP N N 15 122.287 0.09 . 1 . 79 . . 66 ASP N . 17513 1 322 . 1 1 67 67 ASN H H 1 8.423 0.012 . 1 . 301 . . 67 ASN H . 17513 1 323 . 1 1 67 67 ASN HA H 1 4.682 . . 1 . 467 . . 67 ASN HA . 17513 1 324 . 1 1 67 67 ASN C C 13 175.285 0.008 . 1 . 302 . . 67 ASN C . 17513 1 325 . 1 1 67 67 ASN CA C 13 53.219 0.047 . 1 . 112 . . 67 ASN CA . 17513 1 326 . 1 1 67 67 ASN CB C 13 38.681 . . 1 . 113 . . 67 ASN CB . 17513 1 327 . 1 1 67 67 ASN N N 15 119.109 0.041 . 1 . 165 . . 67 ASN N . 17513 1 328 . 1 1 68 68 ARG H H 1 8.399 0.013 . 1 . 110 . . 68 ARG H . 17513 1 329 . 1 1 68 68 ARG HA H 1 4.274 . . 1 . 442 . . 68 ARG HA . 17513 1 330 . 1 1 68 68 ARG C C 13 176.195 0.003 . 1 . 275 . . 68 ARG C . 17513 1 331 . 1 1 68 68 ARG CA C 13 56.400 . . 1 . 390 . . 68 ARG CA . 17513 1 332 . 1 1 68 68 ARG N N 15 121.668 0.089 . 1 . 111 . . 68 ARG N . 17513 1 333 . 1 1 69 69 ASP H H 1 8.467 0.013 . 1 . 117 . . 69 ASP H . 17513 1 334 . 1 1 69 69 ASP HA H 1 4.593 . . 1 . 447 . . 69 ASP HA . 17513 1 335 . 1 1 69 69 ASP C C 13 175.826 0.001 . 1 . 274 . . 69 ASP C . 17513 1 336 . 1 1 69 69 ASP CA C 13 54.365 0.012 . 1 . 129 . . 69 ASP CA . 17513 1 337 . 1 1 69 69 ASP CB C 13 40.973 . . 1 . 130 . . 69 ASP CB . 17513 1 338 . 1 1 69 69 ASP N N 15 121.308 0.049 . 1 . 118 . . 69 ASP N . 17513 1 339 . 1 1 70 70 ASP H H 1 8.282 0.012 . 1 . 127 . . 70 ASP H . 17513 1 340 . 1 1 70 70 ASP HA H 1 4.632 . . 1 . 455 . . 70 ASP HA . 17513 1 341 . 1 1 70 70 ASP C C 13 176.045 0.01 . 1 . 279 . . 70 ASP C . 17513 1 342 . 1 1 70 70 ASP CA C 13 53.972 0.045 . 1 . 317 . . 70 ASP CA . 17513 1 343 . 1 1 70 70 ASP CB C 13 41.523 0.659 . 1 . 102 . . 70 ASP CB . 17513 1 344 . 1 1 70 70 ASP N N 15 120.892 0.076 . 1 . 128 . . 70 ASP N . 17513 1 345 . 1 1 71 71 SER H H 1 8.289 0.012 . 1 . 172 . . 71 SER H . 17513 1 346 . 1 1 71 71 SER HA H 1 4.700 . . 1 . 470 . . 71 SER HA . 17513 1 347 . 1 1 71 71 SER C C 13 173.008 0.03 . 1 . 298 . . 71 SER C . 17513 1 348 . 1 1 71 71 SER CA C 13 56.622 0.04 . 1 . 325 . . 71 SER CA . 17513 1 349 . 1 1 71 71 SER N N 15 117.139 0.039 . 1 . 173 . . 71 SER N . 17513 1 350 . 1 1 72 72 PRO CA C 13 63.597 0.069 . 1 . 150 . . 72 PRO CA . 17513 1 351 . 1 1 72 72 PRO CB C 13 31.864 . . 1 . 151 . . 72 PRO CB . 17513 1 352 . 1 1 73 73 GLU H H 1 8.589 0.012 . 1 . 148 . . 73 GLU H . 17513 1 353 . 1 1 73 73 GLU HA H 1 4.200 . . 1 . 462 . . 73 GLU HA . 17513 1 354 . 1 1 73 73 GLU C C 13 177.250 0.005 . 1 . 288 . . 73 GLU C . 17513 1 355 . 1 1 73 73 GLU CA C 13 57.077 0.007 . 1 . 197 . . 73 GLU CA . 17513 1 356 . 1 1 73 73 GLU CB C 13 29.888 . . 1 . 198 . . 73 GLU CB . 17513 1 357 . 1 1 73 73 GLU N N 15 119.919 0.068 . 1 . 149 . . 73 GLU N . 17513 1 358 . 1 1 74 74 GLY H H 1 8.372 0.014 . 1 . 195 . . 74 GLY H . 17513 1 359 . 1 1 74 74 GLY C C 13 174.192 0.003 . 1 . 295 . . 74 GLY C . 17513 1 360 . 1 1 74 74 GLY CA C 13 45.399 0.008 . 1 . 142 . . 74 GLY CA . 17513 1 361 . 1 1 74 74 GLY N N 15 109.922 0.028 . 1 . 196 . . 74 GLY N . 17513 1 362 . 1 1 75 75 ILE H H 1 7.983 0.012 . 1 . 140 . . 75 ILE H . 17513 1 363 . 1 1 75 75 ILE HA H 1 4.126 . . 1 . 457 . . 75 ILE HA . 17513 1 364 . 1 1 75 75 ILE C C 13 176.445 0.014 . 1 . 286 . . 75 ILE C . 17513 1 365 . 1 1 75 75 ILE CA C 13 61.239 0.004 . 1 . 16 . . 75 ILE CA . 17513 1 366 . 1 1 75 75 ILE CB C 13 38.572 . . 1 . 225 . . 75 ILE CB . 17513 1 367 . 1 1 75 75 ILE N N 15 120.692 0.057 . 1 . 141 . . 75 ILE N . 17513 1 368 . 1 1 76 76 VAL H H 1 8.254 0.011 . 1 . 14 . . 76 VAL H . 17513 1 369 . 1 1 76 76 VAL HA H 1 4.000 . . 1 . 410 . . 76 VAL HA . 17513 1 370 . 1 1 76 76 VAL C C 13 176.334 0.021 . 1 . 240 . . 76 VAL C . 17513 1 371 . 1 1 76 76 VAL CA C 13 62.919 0.011 . 1 . 224 . . 76 VAL CA . 17513 1 372 . 1 1 76 76 VAL CB C 13 32.434 . . 1 . 389 . . 76 VAL CB . 17513 1 373 . 1 1 76 76 VAL N N 15 124.961 0.097 . 1 . 15 . . 76 VAL N . 17513 1 374 . 1 1 77 77 LYS H H 1 8.405 0.013 . 1 . 222 . . 77 LYS H . 17513 1 375 . 1 1 77 77 LYS HA H 1 4.252 . . 1 . 407 . . 77 LYS HA . 17513 1 376 . 1 1 77 77 LYS C C 13 176.651 0.03 . 1 . 487 . . 77 LYS C . 17513 1 377 . 1 1 77 77 LYS CA C 13 56.691 0.04 . 1 . 309 . . 77 LYS CA . 17513 1 378 . 1 1 77 77 LYS N N 15 125.555 0.068 . 1 . 223 . . 77 LYS N . 17513 1 379 . 1 1 78 78 GLU H H 1 8.345 0.019 . 1 . 485 . . 78 GLU H . 17513 1 380 . 1 1 78 78 GLU N N 15 123.269 0.028 . 1 . 486 . . 78 GLU N . 17513 1 381 . 1 1 79 79 ILE C C 13 175.998 0.03 . 1 . 399 . . 79 ILE C . 17513 1 382 . 1 1 80 80 LYS H H 1 8.347 0.015 . 1 . 397 . . 80 LYS H . 17513 1 383 . 1 1 80 80 LYS HA H 1 4.054 . . 1 . 425 . . 80 LYS HA . 17513 1 384 . 1 1 80 80 LYS C C 13 176.542 0.03 . 1 . 396 . . 80 LYS C . 17513 1 385 . 1 1 80 80 LYS N N 15 123.263 0.04 . 1 . 398 . . 80 LYS N . 17513 1 386 . 1 1 81 81 GLU H H 1 8.469 0.014 . 1 . 392 . . 81 GLU H . 17513 1 387 . 1 1 81 81 GLU HA H 1 4.208 . . 1 . 408 . . 81 GLU HA . 17513 1 388 . 1 1 81 81 GLU C C 13 176.494 0.03 . 1 . 391 . . 81 GLU C . 17513 1 389 . 1 1 81 81 GLU CA C 13 56.819 0.067 . 1 . 61 . . 81 GLU CA . 17513 1 390 . 1 1 81 81 GLU CB C 13 30.057 . . 1 . 62 . . 81 GLU CB . 17513 1 391 . 1 1 81 81 GLU N N 15 125.327 0.066 . 1 . 393 . . 81 GLU N . 17513 1 392 . 1 1 82 82 TRP H H 1 8.347 0.015 . 1 . 59 . . 82 TRP H . 17513 1 393 . 1 1 82 82 TRP HA H 1 4.512 . . 1 . 426 . . 82 TRP HA . 17513 1 394 . 1 1 82 82 TRP C C 13 176.582 0.019 . 1 . 256 . . 82 TRP C . 17513 1 395 . 1 1 82 82 TRP CA C 13 58.418 0.044 . 1 . 213 . . 82 TRP CA . 17513 1 396 . 1 1 82 82 TRP N N 15 123.256 0.057 . 1 . 60 . . 82 TRP N . 17513 1 397 . 1 1 83 83 ARG H H 1 8.110 0.015 . 1 . 211 . . 83 ARG H . 17513 1 398 . 1 1 83 83 ARG C C 13 175.956 0.03 . 1 . 329 . . 83 ARG C . 17513 1 399 . 1 1 83 83 ARG CA C 13 56.265 0.019 . 1 . 32 . . 83 ARG CA . 17513 1 400 . 1 1 83 83 ARG CB C 13 31.041 . . 1 . 33 . . 83 ARG CB . 17513 1 401 . 1 1 83 83 ARG N N 15 122.885 0.024 . 1 . 212 . . 83 ARG N . 17513 1 402 . 1 1 84 84 ALA H H 1 8.098 0.014 . 1 . 30 . . 84 ALA H . 17513 1 403 . 1 1 84 84 ALA HA H 1 4.053 . . 1 . 414 . . 84 ALA HA . 17513 1 404 . 1 1 84 84 ALA C C 13 178.078 0.0 . 1 . 248 . . 84 ALA C . 17513 1 405 . 1 1 84 84 ALA CA C 13 52.816 0.016 . 1 . 311 . . 84 ALA CA . 17513 1 406 . 1 1 84 84 ALA CB C 13 18.802 . . 1 . 83 . . 84 ALA CB . 17513 1 407 . 1 1 84 84 ALA N N 15 124.197 0.051 . 1 . 31 . . 84 ALA N . 17513 1 408 . 1 1 85 85 ALA H H 1 8.213 0.034 . 1 . 81 . . 85 ALA H . 17513 1 409 . 1 1 85 85 ALA HA H 1 4.196 . . 1 . 436 . . 85 ALA HA . 17513 1 410 . 1 1 85 85 ALA C C 13 177.499 0.258 . 1 . 243 . . 85 ALA C . 17513 1 411 . 1 1 85 85 ALA CA C 13 52.804 0.04 . 1 . 179 . . 85 ALA CA . 17513 1 412 . 1 1 85 85 ALA CB C 13 18.853 . . 1 . 181 . . 85 ALA CB . 17513 1 413 . 1 1 85 85 ALA N N 15 122.626 0.595 . 1 . 82 . . 85 ALA N . 17513 1 414 . 1 1 86 86 ASN H H 1 8.194 0.012 . 1 . 177 . . 86 ASN H . 17513 1 415 . 1 1 86 86 ASN C C 13 175.624 0.03 . 1 . 300 . . 86 ASN C . 17513 1 416 . 1 1 86 86 ASN CA C 13 53.193 0.028 . 1 . 209 . . 86 ASN CA . 17513 1 417 . 1 1 86 86 ASN CB C 13 38.610 . . 1 . 210 . . 86 ASN CB . 17513 1 418 . 1 1 86 86 ASN N N 15 116.739 0.02 . 1 . 178 . . 86 ASN N . 17513 1 419 . 1 1 87 87 GLY H H 1 8.218 0.014 . 1 . 207 . . 87 GLY H . 17513 1 420 . 1 1 87 87 GLY HA2 H 1 3.881 . . 1 . 477 . . 87 GLY HA2 . 17513 1 421 . 1 1 87 87 GLY C C 13 173.674 0.011 . 1 . 272 . . 87 GLY C . 17513 1 422 . 1 1 87 87 GLY CA C 13 45.181 0.027 . 1 . 107 . . 87 GLY CA . 17513 1 423 . 1 1 87 87 GLY N N 15 108.621 0.038 . 1 . 208 . . 87 GLY N . 17513 1 424 . 1 1 88 88 LYS H H 1 8.116 0.013 . 1 . 105 . . 88 LYS H . 17513 1 425 . 1 1 88 88 LYS HA H 1 4.578 . . 1 . 446 . . 88 LYS HA . 17513 1 426 . 1 1 88 88 LYS C C 13 174.459 0.03 . 1 . 271 . . 88 LYS C . 17513 1 427 . 1 1 88 88 LYS CA C 13 54.051 0.04 . 1 . 314 . . 88 LYS CA . 17513 1 428 . 1 1 88 88 LYS N N 15 121.826 0.056 . 1 . 106 . . 88 LYS N . 17513 1 429 . 1 1 89 89 PRO C C 13 177.494 0.03 . 1 . 296 . . 89 PRO C . 17513 1 430 . 1 1 89 89 PRO CA C 13 63.372 0.04 . 1 . 205 . . 89 PRO CA . 17513 1 431 . 1 1 89 89 PRO CB C 13 31.951 . . 1 . 206 . . 89 PRO CB . 17513 1 432 . 1 1 90 90 GLY H H 1 8.570 0.012 . 1 . 203 . . 90 GLY H . 17513 1 433 . 1 1 90 90 GLY HA2 H 1 3.860 . . 1 . 475 . . 90 GLY HA2 . 17513 1 434 . 1 1 90 90 GLY C C 13 173.740 0.003 . 1 . 297 . . 90 GLY C . 17513 1 435 . 1 1 90 90 GLY CA C 13 44.984 0.013 . 1 . 139 . . 90 GLY CA . 17513 1 436 . 1 1 90 90 GLY N N 15 109.640 0.044 . 1 . 204 . . 90 GLY N . 17513 1 437 . 1 1 91 91 PHE H H 1 8.118 0.012 . 1 . 137 . . 91 PHE H . 17513 1 438 . 1 1 91 91 PHE HA H 1 4.561 . . 1 . 460 . . 91 PHE HA . 17513 1 439 . 1 1 91 91 PHE C C 13 175.428 0.001 . 1 . 245 . . 91 PHE C . 17513 1 440 . 1 1 91 91 PHE CA C 13 57.761 0.04 . 1 . 320 . . 91 PHE CA . 17513 1 441 . 1 1 91 91 PHE CB C 13 39.774 . . 1 . 26 . . 91 PHE CB . 17513 1 442 . 1 1 91 91 PHE N N 15 120.318 0.054 . 1 . 138 . . 91 PHE N . 17513 1 443 . 1 1 92 92 LYS H H 1 8.312 0.011 . 1 . 24 . . 92 LYS H . 17513 1 444 . 1 1 92 92 LYS HA H 1 4.211 . . 1 . 413 . . 92 LYS HA . 17513 1 445 . 1 1 92 92 LYS C C 13 175.721 0.009 . 1 . 244 . . 92 LYS C . 17513 1 446 . 1 1 92 92 LYS CA C 13 56.031 0.018 . 1 . 50 . . 92 LYS CA . 17513 1 447 . 1 1 92 92 LYS CB C 13 33.106 . . 1 . 51 . . 92 LYS CB . 17513 1 448 . 1 1 92 92 LYS N N 15 124.373 0.036 . 1 . 25 . . 92 LYS N . 17513 1 449 . 1 1 93 93 GLN H H 1 8.467 0.012 . 1 . 48 . . 93 GLN H . 17513 1 450 . 1 1 93 93 GLN HA H 1 4.255 . . 1 . 429 . . 93 GLN HA . 17513 1 451 . 1 1 93 93 GLN C C 13 175.315 0.004 . 1 . 254 . . 93 GLN C . 17513 1 452 . 1 1 93 93 GLN CA C 13 55.762 0.069 . 1 . 170 . . 93 GLN CA . 17513 1 453 . 1 1 93 93 GLN CB C 13 29.641 . . 1 . 171 . . 93 GLN CB . 17513 1 454 . 1 1 93 93 GLN N N 15 123.044 0.053 . 1 . 49 . . 93 GLN N . 17513 1 455 . 1 1 94 94 GLY H H 1 8.180 0.013 . 1 . 168 . . 94 GLY H . 17513 1 456 . 1 1 94 94 GLY HA2 H 1 3.745 . . 1 . 469 . . 94 GLY HA2 . 17513 1 457 . 1 1 94 94 GLY C C 13 178.974 0.03 . 1 . 290 . . 94 GLY C . 17513 1 458 . 1 1 94 94 GLY CA C 13 46.051 0.04 . 1 . 324 . . 94 GLY CA . 17513 1 459 . 1 1 94 94 GLY N N 15 117.333 0.054 . 1 . 169 . . 94 GLY N . 17513 1 stop_ save_ save_6_m_urea_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 6_m_urea_chemical_shifts _Assigned_chem_shift_list.Entry_ID 17513 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_urea _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 10 '2D 1H-15N HSQC' 1 $0.5mM isotropic 17513 2 11 '3D HNCA' 2 $urea isotropic 17513 2 12 '3D HNCO' 1 $0.5mM isotropic 17513 2 13 '3D HNCACO' 1 $0.5mM isotropic 17513 2 14 '3D CBCA(CO)NH' 1 $0.5mM isotropic 17513 2 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 9 9 GLU C C 13 176.217 . . 1 . 575 . . 9 GLU C . 17513 2 2 . 1 1 9 9 GLU CA C 13 56.283 . . 1 . 573 . . 9 GLU CA . 17513 2 3 . 1 1 9 9 GLU CB C 13 30.468 . . 1 . 574 . . 9 GLU CB . 17513 2 4 . 1 1 10 10 LEU H H 1 8.560 0.002 . 1 . 25 . . 10 LEU H . 17513 2 5 . 1 1 10 10 LEU C C 13 177.321 0.002 . 1 . 480 . . 10 LEU C . 17513 2 6 . 1 1 10 10 LEU CA C 13 54.984 0.003 . 1 . 481 . . 10 LEU CA . 17513 2 7 . 1 1 10 10 LEU CB C 13 42.196 0.004 . 1 . 482 . . 10 LEU CB . 17513 2 8 . 1 1 10 10 LEU N N 15 124.530 0.054 . 1 . 26 . . 10 LEU N . 17513 2 9 . 1 1 11 11 LYS H H 1 8.610 0.004 . 1 . 478 . . 11 LYS H . 17513 2 10 . 1 1 11 11 LYS C C 13 176.366 0.001 . 1 . 428 . . 11 LYS C . 17513 2 11 . 1 1 11 11 LYS CA C 13 56.310 0.023 . 1 . 429 . . 11 LYS CA . 17513 2 12 . 1 1 11 11 LYS CB C 13 33.179 0.06 . 1 . 564 . . 11 LYS CB . 17513 2 13 . 1 1 11 11 LYS N N 15 123.132 0.048 . 1 . 479 . . 11 LYS N . 17513 2 14 . 1 1 12 12 ASN H H 1 8.674 0.004 . 1 . 105 . . 12 ASN H . 17513 2 15 . 1 1 12 12 ASN C C 13 175.214 0.001 . 1 . 378 . . 12 ASN C . 17513 2 16 . 1 1 12 12 ASN CA C 13 53.141 0.053 . 1 . 376 . . 12 ASN CA . 17513 2 17 . 1 1 12 12 ASN CB C 13 38.982 0.025 . 1 . 373 . . 12 ASN CB . 17513 2 18 . 1 1 12 12 ASN N N 15 120.453 0.052 . 1 . 106 . . 12 ASN N . 17513 2 19 . 1 1 13 13 SER H H 1 8.466 0.001 . 1 . 123 . . 13 SER H . 17513 2 20 . 1 1 13 13 SER C C 13 174.511 0.005 . 1 . 273 . . 13 SER C . 17513 2 21 . 1 1 13 13 SER CA C 13 58.271 0.024 . 1 . 272 . . 13 SER CA . 17513 2 22 . 1 1 13 13 SER CB C 13 63.827 0.021 . 1 . 275 . . 13 SER CB . 17513 2 23 . 1 1 13 13 SER N N 15 116.681 0.041 . 1 . 124 . . 13 SER N . 17513 2 24 . 1 1 14 14 ILE H H 1 8.363 0.004 . 1 . 379 . . 14 ILE H . 17513 2 25 . 1 1 14 14 ILE C C 13 176.305 0.044 . 1 . 387 . . 14 ILE C . 17513 2 26 . 1 1 14 14 ILE CA C 13 61.244 0.009 . 1 . 391 . . 14 ILE CA . 17513 2 27 . 1 1 14 14 ILE CB C 13 38.828 0.024 . 1 . 381 . . 14 ILE CB . 17513 2 28 . 1 1 14 14 ILE N N 15 122.664 0.045 . 1 . 380 . . 14 ILE N . 17513 2 29 . 1 1 15 15 SER H H 1 8.426 0.022 . 1 . 56 . . 15 SER H . 17513 2 30 . 1 1 15 15 SER C C 13 174.095 . . 1 . 388 . . 15 SER C . 17513 2 31 . 1 1 15 15 SER CA C 13 58.286 0.003 . 1 . 390 . . 15 SER CA . 17513 2 32 . 1 1 15 15 SER CB C 13 63.863 0.023 . 1 . 389 . . 15 SER CB . 17513 2 33 . 1 1 15 15 SER N N 15 119.942 0.943 . 1 . 57 . . 15 SER N . 17513 2 34 . 1 1 16 16 ASP H H 1 8.402 0.003 . 1 . 392 . . 16 ASP H . 17513 2 35 . 1 1 16 16 ASP C C 13 175.840 0.008 . 1 . 347 . . 16 ASP C . 17513 2 36 . 1 1 16 16 ASP CA C 13 54.318 0.015 . 1 . 345 . . 16 ASP CA . 17513 2 37 . 1 1 16 16 ASP CB C 13 41.151 0.023 . 1 . 350 . . 16 ASP CB . 17513 2 38 . 1 1 16 16 ASP N N 15 122.771 0.046 . 1 . 393 . . 16 ASP N . 17513 2 39 . 1 1 17 17 TYR H H 1 8.238 0.003 . 1 . 395 . . 17 TYR H . 17513 2 40 . 1 1 17 17 TYR C C 13 175.869 0.019 . 1 . 398 . . 17 TYR C . 17513 2 41 . 1 1 17 17 TYR CA C 13 58.083 0.027 . 1 . 394 . . 17 TYR CA . 17513 2 42 . 1 1 17 17 TYR CB C 13 38.709 0.037 . 1 . 397 . . 17 TYR CB . 17513 2 43 . 1 1 17 17 TYR N N 15 120.918 0.087 . 1 . 396 . . 17 TYR N . 17513 2 44 . 1 1 18 18 THR H H 1 8.180 0.001 . 1 . 121 . . 18 THR H . 17513 2 45 . 1 1 18 18 THR C C 13 174.154 0.008 . 1 . 344 . . 18 THR C . 17513 2 46 . 1 1 18 18 THR CA C 13 61.778 0.014 . 1 . 341 . . 18 THR CA . 17513 2 47 . 1 1 18 18 THR CB C 13 69.994 0.052 . 1 . 342 . . 18 THR CB . 17513 2 48 . 1 1 18 18 THR N N 15 117.187 0.038 . 1 . 122 . . 18 THR N . 17513 2 49 . 1 1 19 19 GLU H H 1 8.451 0.001 . 1 . 339 . . 19 GLU H . 17513 2 50 . 1 1 19 19 GLU C C 13 176.195 0.002 . 1 . 343 . . 19 GLU C . 17513 2 51 . 1 1 19 19 GLU CA C 13 56.506 0.0 . 1 . 338 . . 19 GLU CA . 17513 2 52 . 1 1 19 19 GLU CB C 13 30.306 . . 1 . 587 . . 19 GLU CB . 17513 2 53 . 1 1 19 19 GLU N N 15 123.709 0.041 . 1 . 340 . . 19 GLU N . 17513 2 54 . 1 1 20 20 ALA H H 1 8.375 0.001 . 1 . 21 . . 20 ALA H . 17513 2 55 . 1 1 20 20 ALA C C 13 177.680 0.004 . 1 . 336 . . 20 ALA C . 17513 2 56 . 1 1 20 20 ALA CA C 13 52.710 0.004 . 1 . 333 . . 20 ALA CA . 17513 2 57 . 1 1 20 20 ALA CB C 13 19.273 0.016 . 1 . 331 . . 20 ALA CB . 17513 2 58 . 1 1 20 20 ALA N N 15 125.105 0.036 . 1 . 22 . . 20 ALA N . 17513 2 59 . 1 1 21 21 GLU H H 1 8.420 0.001 . 1 . 109 . . 21 GLU H . 17513 2 60 . 1 1 21 21 GLU C C 13 176.184 0.002 . 1 . 335 . . 21 GLU C . 17513 2 61 . 1 1 21 21 GLU CA C 13 56.726 0.011 . 1 . 334 . . 21 GLU CA . 17513 2 62 . 1 1 21 21 GLU CB C 13 30.425 0.005 . 1 . 332 . . 21 GLU CB . 17513 2 63 . 1 1 21 21 GLU N N 15 120.243 0.043 . 1 . 110 . . 21 GLU N . 17513 2 64 . 1 1 22 22 PHE H H 1 8.353 0.002 . 1 . 71 . . 22 PHE H . 17513 2 65 . 1 1 22 22 PHE C C 13 175.396 0.002 . 1 . 351 . . 22 PHE C . 17513 2 66 . 1 1 22 22 PHE CA C 13 57.706 . . 1 . 534 . . 22 PHE CA . 17513 2 67 . 1 1 22 22 PHE CB C 13 39.614 . . 1 . 567 . . 22 PHE CB . 17513 2 68 . 1 1 22 22 PHE N N 15 121.780 0.047 . 1 . 72 . . 22 PHE N . 17513 2 69 . 1 1 23 23 VAL H H 1 8.156 0.006 . 1 . 27 . . 23 VAL H . 17513 2 70 . 1 1 23 23 VAL C C 13 175.667 . . 1 . 571 . . 23 VAL C . 17513 2 71 . 1 1 23 23 VAL CA C 13 62.163 . . 1 . 570 . . 23 VAL CA . 17513 2 72 . 1 1 23 23 VAL CB C 13 32.894 . . 1 . 566 . . 23 VAL CB . 17513 2 73 . 1 1 23 23 VAL N N 15 124.088 0.12 . 1 . 28 . . 23 VAL N . 17513 2 74 . 1 1 24 24 GLN H H 1 8.493 0.001 . 1 . 19 . . 24 GLN H . 17513 2 75 . 1 1 24 24 GLN C C 13 175.577 0.005 . 1 . 357 . . 24 GLN C . 17513 2 76 . 1 1 24 24 GLN CA C 13 55.691 0.023 . 1 . 358 . . 24 GLN CA . 17513 2 77 . 1 1 24 24 GLN CB C 13 29.496 0.054 . 1 . 359 . . 24 GLN CB . 17513 2 78 . 1 1 24 24 GLN N N 15 125.191 0.046 . 1 . 20 . . 24 GLN N . 17513 2 79 . 1 1 25 25 ALA H H 1 8.510 0.001 . 1 . 9 . . 25 ALA H . 17513 2 80 . 1 1 25 25 ALA C C 13 177.417 0.003 . 1 . 330 . . 25 ALA C . 17513 2 81 . 1 1 25 25 ALA CA C 13 52.341 0.036 . 1 . 326 . . 25 ALA CA . 17513 2 82 . 1 1 25 25 ALA CB C 13 19.264 . . 1 . 327 . . 25 ALA CB . 17513 2 83 . 1 1 25 25 ALA N N 15 126.507 0.045 . 1 . 10 . . 25 ALA N . 17513 2 84 . 1 1 26 26 ALA H H 1 8.415 0.008 . 1 . 360 . . 26 ALA H . 17513 2 85 . 1 1 26 26 ALA C C 13 177.812 0.0 . 1 . 362 . . 26 ALA C . 17513 2 86 . 1 1 26 26 ALA CA C 13 52.343 0.042 . 1 . 367 . . 26 ALA CA . 17513 2 87 . 1 1 26 26 ALA CB C 13 19.214 0.065 . 1 . 363 . . 26 ALA CB . 17513 2 88 . 1 1 26 26 ALA N N 15 123.909 0.15 . 1 . 361 . . 26 ALA N . 17513 2 89 . 1 1 27 27 LYS H H 1 8.430 0.003 . 1 . 364 . . 27 LYS H . 17513 2 90 . 1 1 27 27 LYS C C 13 176.654 0.006 . 1 . 369 . . 27 LYS C . 17513 2 91 . 1 1 27 27 LYS CA C 13 56.356 0.112 . 1 . 368 . . 27 LYS CA . 17513 2 92 . 1 1 27 27 LYS CB C 13 33.255 0.106 . 1 . 366 . . 27 LYS CB . 17513 2 93 . 1 1 27 27 LYS N N 15 121.358 0.037 . 1 . 365 . . 27 LYS N . 17513 2 94 . 1 1 28 28 GLU H H 1 8.589 0.005 . 1 . 546 . . 28 GLU H . 17513 2 95 . 1 1 28 28 GLU C C 13 176.428 0.002 . 1 . 548 . . 28 GLU C . 17513 2 96 . 1 1 28 28 GLU CA C 13 56.332 0.065 . 1 . 550 . . 28 GLU CA . 17513 2 97 . 1 1 28 28 GLU CB C 13 30.425 0.049 . 1 . 551 . . 28 GLU CB . 17513 2 98 . 1 1 28 28 GLU N N 15 122.961 0.118 . 1 . 547 . . 28 GLU N . 17513 2 99 . 1 1 29 29 ILE H H 1 8.353 0.002 . 1 . 487 . . 29 ILE H . 17513 2 100 . 1 1 29 29 ILE C C 13 176.237 0.025 . 1 . 552 . . 29 ILE C . 17513 2 101 . 1 1 29 29 ILE CA C 13 61.091 . . 1 . 588 . . 29 ILE CA . 17513 2 102 . 1 1 29 29 ILE CB C 13 38.815 0.028 . 1 . 558 . . 29 ILE CB . 17513 2 103 . 1 1 29 29 ILE N N 15 122.634 0.051 . 1 . 488 . . 29 ILE N . 17513 2 104 . 1 1 30 30 GLU H H 1 8.624 0.001 . 1 . 13 . . 30 GLU H . 17513 2 105 . 1 1 30 30 GLU C C 13 176.402 0.005 . 1 . 232 . . 30 GLU C . 17513 2 106 . 1 1 30 30 GLU CA C 13 56.519 . . 1 . 231 . . 30 GLU CA . 17513 2 107 . 1 1 30 30 GLU CB C 13 30.256 0.022 . 1 . 230 . . 30 GLU CB . 17513 2 108 . 1 1 30 30 GLU N N 15 125.833 0.042 . 1 . 14 . . 30 GLU N . 17513 2 109 . 1 1 31 31 LYS H H 1 8.508 0.002 . 1 . 41 . . 31 LYS H . 17513 2 110 . 1 1 31 31 LYS C C 13 176.504 0.028 . 1 . 234 . . 31 LYS C . 17513 2 111 . 1 1 31 31 LYS CA C 13 56.501 . . 1 . 444 . . 31 LYS CA . 17513 2 112 . 1 1 31 31 LYS CB C 13 33.332 0.021 . 1 . 233 . . 31 LYS CB . 17513 2 113 . 1 1 31 31 LYS N N 15 123.361 0.038 . 1 . 42 . . 31 LYS N . 17513 2 114 . 1 1 32 32 GLU H H 1 8.631 0.002 . 1 . 440 . . 32 GLU H . 17513 2 115 . 1 1 32 32 GLU C C 13 176.171 0.005 . 1 . 446 . . 32 GLU C . 17513 2 116 . 1 1 32 32 GLU CA C 13 56.501 . . 1 . 445 . . 32 GLU CA . 17513 2 117 . 1 1 32 32 GLU CB C 13 30.445 0.046 . 1 . 576 . . 32 GLU CB . 17513 2 118 . 1 1 32 32 GLU N N 15 122.322 0.061 . 1 . 443 . . 32 GLU N . 17513 2 119 . 1 1 33 33 ASN H H 1 8.708 0.016 . 1 . 430 . . 33 ASN H . 17513 2 120 . 1 1 33 33 ASN C C 13 175.628 0.548 . 1 . 251 . . 33 ASN C . 17513 2 121 . 1 1 33 33 ASN CA C 13 53.086 0.041 . 1 . 250 . . 33 ASN CA . 17513 2 122 . 1 1 33 33 ASN CB C 13 38.757 0.049 . 1 . 253 . . 33 ASN CB . 17513 2 123 . 1 1 33 33 ASN N N 15 121.372 0.856 . 1 . 295 . . 33 ASN N . 17513 2 124 . 1 1 34 34 VAL H H 1 8.223 0.002 . 1 . 91 . . 34 VAL H . 17513 2 125 . 1 1 34 34 VAL C C 13 175.719 . . 1 . 585 . . 34 VAL C . 17513 2 126 . 1 1 34 34 VAL CA C 13 62.046 0.006 . 1 . 157 . . 34 VAL CA . 17513 2 127 . 1 1 34 34 VAL CB C 13 32.894 0.0 . 1 . 160 . . 34 VAL CB . 17513 2 128 . 1 1 34 34 VAL N N 15 121.134 0.045 . 1 . 92 . . 34 VAL N . 17513 2 129 . 1 1 35 35 ALA H H 1 8.481 0.001 . 1 . 3 . . 35 ALA H . 17513 2 130 . 1 1 35 35 ALA C C 13 177.422 0.001 . 1 . 161 . . 35 ALA C . 17513 2 131 . 1 1 35 35 ALA CA C 13 52.281 . . 1 . 159 . . 35 ALA CA . 17513 2 132 . 1 1 35 35 ALA CB C 13 19.286 0.026 . 1 . 158 . . 35 ALA CB . 17513 2 133 . 1 1 35 35 ALA N N 15 128.038 0.049 . 1 . 4 . . 35 ALA N . 17513 2 134 . 1 1 36 36 ALA H H 1 8.432 0.004 . 1 . 29 . . 36 ALA H . 17513 2 135 . 1 1 36 36 ALA C C 13 177.965 0.004 . 1 . 164 . . 36 ALA C . 17513 2 136 . 1 1 36 36 ALA CA C 13 52.491 . . 1 . 166 . . 36 ALA CA . 17513 2 137 . 1 1 36 36 ALA CB C 13 19.221 0.04 . 1 . 165 . . 36 ALA CB . 17513 2 138 . 1 1 36 36 ALA N N 15 124.211 0.032 . 1 . 30 . . 36 ALA N . 17513 2 139 . 1 1 37 37 THR H H 1 8.203 0.001 . 1 . 137 . . 37 THR H . 17513 2 140 . 1 1 37 37 THR C C 13 174.370 0.007 . 1 . 169 . . 37 THR C . 17513 2 141 . 1 1 37 37 THR CA C 13 61.444 0.01 . 1 . 167 . . 37 THR CA . 17513 2 142 . 1 1 37 37 THR CB C 13 69.822 0.049 . 1 . 168 . . 37 THR CB . 17513 2 143 . 1 1 37 37 THR N N 15 112.705 0.042 . 1 . 138 . . 37 THR N . 17513 2 144 . 1 1 38 38 ASP H H 1 8.428 0.001 . 1 . 65 . . 38 ASP H . 17513 2 145 . 1 1 38 38 ASP C C 13 175.869 0.005 . 1 . 435 . . 38 ASP C . 17513 2 146 . 1 1 38 38 ASP CA C 13 54.351 0.025 . 1 . 170 . . 38 ASP CA . 17513 2 147 . 1 1 38 38 ASP CB C 13 41.216 . . 1 . 171 . . 38 ASP CB . 17513 2 148 . 1 1 38 38 ASP N N 15 122.227 0.041 . 1 . 508 . . 38 ASP N . 17513 2 149 . 1 1 39 39 ASP H H 1 8.377 0.002 . 1 . 95 . . 39 ASP H . 17513 2 150 . 1 1 39 39 ASP C C 13 176.139 0.002 . 1 . 238 . . 39 ASP C . 17513 2 151 . 1 1 39 39 ASP CA C 13 54.384 0.008 . 1 . 239 . . 39 ASP CA . 17513 2 152 . 1 1 39 39 ASP CB C 13 41.173 0.025 . 1 . 241 . . 39 ASP CB . 17513 2 153 . 1 1 39 39 ASP N N 15 121.017 0.038 . 1 . 96 . . 39 ASP N . 17513 2 154 . 1 1 40 40 VAL H H 1 8.166 0.001 . 1 . 103 . . 40 VAL H . 17513 2 155 . 1 1 40 40 VAL C C 13 176.090 0.01 . 1 . 243 . . 40 VAL C . 17513 2 156 . 1 1 40 40 VAL CA C 13 62.302 0.073 . 1 . 240 . . 40 VAL CA . 17513 2 157 . 1 1 40 40 VAL CB C 13 32.631 0.044 . 1 . 242 . . 40 VAL CB . 17513 2 158 . 1 1 40 40 VAL N N 15 120.512 0.039 . 1 . 104 . . 40 VAL N . 17513 2 159 . 1 1 41 41 LEU H H 1 8.406 0.003 . 1 . 11 . . 41 LEU H . 17513 2 160 . 1 1 41 41 LEU C C 13 176.962 0.006 . 1 . 246 . . 41 LEU C . 17513 2 161 . 1 1 41 41 LEU CA C 13 54.919 0.042 . 1 . 245 . . 41 LEU CA . 17513 2 162 . 1 1 41 41 LEU CB C 13 42.411 0.038 . 1 . 244 . . 41 LEU CB . 17513 2 163 . 1 1 41 41 LEU N N 15 125.959 0.05 . 1 . 12 . . 41 LEU N . 17513 2 164 . 1 1 42 42 ASP H H 1 8.469 0.001 . 1 . 63 . . 42 ASP H . 17513 2 165 . 1 1 42 42 ASP C C 13 176.247 0.01 . 1 . 249 . . 42 ASP C . 17513 2 166 . 1 1 42 42 ASP CA C 13 54.212 0.033 . 1 . 248 . . 42 ASP CA . 17513 2 167 . 1 1 42 42 ASP CB C 13 41.092 0.007 . 1 . 247 . . 42 ASP CB . 17513 2 168 . 1 1 42 42 ASP N N 15 122.300 0.046 . 1 . 64 . . 42 ASP N . 17513 2 169 . 1 1 43 43 VAL H H 1 8.109 0.001 . 1 . 99 . . 43 VAL H . 17513 2 170 . 1 1 43 43 VAL C C 13 175.829 0.002 . 1 . 305 . . 43 VAL C . 17513 2 171 . 1 1 43 43 VAL CA C 13 62.180 0.027 . 1 . 304 . . 43 VAL CA . 17513 2 172 . 1 1 43 43 VAL CB C 13 32.825 0.037 . 1 . 302 . . 43 VAL CB . 17513 2 173 . 1 1 43 43 VAL N N 15 120.579 0.042 . 1 . 100 . . 43 VAL N . 17513 2 174 . 1 1 44 44 ALA H H 1 8.440 0.001 . 1 . 5 . . 44 ALA H . 17513 2 175 . 1 1 44 44 ALA C C 13 177.737 0.012 . 1 . 306 . . 44 ALA C . 17513 2 176 . 1 1 44 44 ALA CA C 13 52.462 0.0 . 1 . 303 . . 44 ALA CA . 17513 2 177 . 1 1 44 44 ALA CB C 13 19.064 0.001 . 1 . 301 . . 44 ALA CB . 17513 2 178 . 1 1 44 44 ALA N N 15 127.220 0.051 . 1 . 6 . . 44 ALA N . 17513 2 179 . 1 1 45 45 LEU H H 1 8.210 0.001 . 1 . 73 . . 45 LEU H . 17513 2 180 . 1 1 45 45 LEU C C 13 177.427 0.002 . 1 . 312 . . 45 LEU C . 17513 2 181 . 1 1 45 45 LEU CA C 13 55.070 0.031 . 1 . 310 . . 45 LEU CA . 17513 2 182 . 1 1 45 45 LEU CB C 13 42.313 0.026 . 1 . 311 . . 45 LEU CB . 17513 2 183 . 1 1 45 45 LEU N N 15 121.698 0.043 . 1 . 74 . . 45 LEU N . 17513 2 184 . 1 1 46 46 GLU H H 1 8.444 0.003 . 1 . 77 . . 46 GLU H . 17513 2 185 . 1 1 46 46 GLU C C 13 176.098 0.003 . 1 . 313 . . 46 GLU C . 17513 2 186 . 1 1 46 46 GLU CA C 13 56.532 . . 1 . 315 . . 46 GLU CA . 17513 2 187 . 1 1 46 46 GLU CB C 13 30.337 0.019 . 1 . 314 . . 46 GLU CB . 17513 2 188 . 1 1 46 46 GLU N N 15 121.472 0.043 . 1 . 78 . . 46 GLU N . 17513 2 189 . 1 1 47 47 HIS H H 1 8.506 0.001 . 1 . 111 . . 47 HIS H . 17513 2 190 . 1 1 47 47 HIS C C 13 174.195 0.009 . 1 . 318 . . 47 HIS C . 17513 2 191 . 1 1 47 47 HIS CA C 13 55.415 0.004 . 1 . 316 . . 47 HIS CA . 17513 2 192 . 1 1 47 47 HIS CB C 13 29.854 0.097 . 1 . 317 . . 47 HIS CB . 17513 2 193 . 1 1 47 47 HIS N N 15 120.018 0.042 . 1 . 112 . . 47 HIS N . 17513 2 194 . 1 1 48 48 PHE H H 1 8.391 0.003 . 1 . 319 . . 48 PHE H . 17513 2 195 . 1 1 48 48 PHE C C 13 175.247 0.005 . 1 . 276 . . 48 PHE C . 17513 2 196 . 1 1 48 48 PHE CA C 13 57.616 0.007 . 1 . 321 . . 48 PHE CA . 17513 2 197 . 1 1 48 48 PHE CB C 13 39.802 . . 1 . 323 . . 48 PHE CB . 17513 2 198 . 1 1 48 48 PHE N N 15 122.495 0.046 . 1 . 320 . . 48 PHE N . 17513 2 199 . 1 1 49 49 VAL H H 1 8.286 0.001 . 1 . 33 . . 49 VAL H . 17513 2 200 . 1 1 49 49 VAL C C 13 175.317 0.018 . 1 . 413 . . 49 VAL C . 17513 2 201 . 1 1 49 49 VAL CA C 13 61.939 0.042 . 1 . 322 . . 49 VAL CA . 17513 2 202 . 1 1 49 49 VAL CB C 13 33.084 . . 1 . 324 . . 49 VAL CB . 17513 2 203 . 1 1 49 49 VAL N N 15 123.800 0.041 . 1 . 34 . . 49 VAL N . 17513 2 204 . 1 1 50 50 LYS H H 1 8.501 0.002 . 1 . 470 . . 50 LYS H . 17513 2 205 . 1 1 50 50 LYS C C 13 176.277 . . 1 . 472 . . 50 LYS C . 17513 2 206 . 1 1 50 50 LYS CA C 13 56.214 0.033 . 1 . 466 . . 50 LYS CA . 17513 2 207 . 1 1 50 50 LYS CB C 13 33.083 0.155 . 1 . 467 . . 50 LYS CB . 17513 2 208 . 1 1 50 50 LYS N N 15 126.704 0.098 . 1 . 471 . . 50 LYS N . 17513 2 209 . 1 1 51 51 ILE H H 1 8.566 0.001 . 1 . 462 . . 51 ILE H . 17513 2 210 . 1 1 51 51 ILE CA C 13 60.935 . . 1 . 465 . . 51 ILE CA . 17513 2 211 . 1 1 51 51 ILE CB C 13 38.696 . . 1 . 464 . . 51 ILE CB . 17513 2 212 . 1 1 51 51 ILE N N 15 124.742 0.059 . 1 . 463 . . 51 ILE N . 17513 2 213 . 1 1 52 52 THR H H 1 8.426 0.003 . 1 . 399 . . 52 THR H . 17513 2 214 . 1 1 52 52 THR C C 13 174.104 0.009 . 1 . 406 . . 52 THR C . 17513 2 215 . 1 1 52 52 THR CA C 13 61.505 0.001 . 1 . 402 . . 52 THR CA . 17513 2 216 . 1 1 52 52 THR CB C 13 69.673 0.055 . 1 . 401 . . 52 THR CB . 17513 2 217 . 1 1 52 52 THR N N 15 119.563 0.036 . 1 . 400 . . 52 THR N . 17513 2 218 . 1 1 53 53 GLU H H 1 8.523 0.004 . 1 . 405 . . 53 GLU H . 17513 2 219 . 1 1 53 53 GLU C C 13 175.786 0.004 . 1 . 407 . . 53 GLU C . 17513 2 220 . 1 1 53 53 GLU CB C 13 30.532 0.01 . 1 . 606 . . 53 GLU CB . 17513 2 221 . 1 1 53 53 GLU N N 15 123.958 0.057 . 1 . 404 . . 53 GLU N . 17513 2 222 . 1 1 54 54 HIS H H 1 8.661 0.003 . 1 . 408 . . 54 HIS H . 17513 2 223 . 1 1 54 54 HIS C C 13 172.973 . . 1 . 410 . . 54 HIS C . 17513 2 224 . 1 1 54 54 HIS CB C 13 29.674 . . 1 . 412 . . 54 HIS CB . 17513 2 225 . 1 1 54 54 HIS N N 15 120.409 0.031 . 1 . 409 . . 54 HIS N . 17513 2 226 . 1 1 55 55 PRO C C 13 176.741 . . 1 . 386 . . 55 PRO C . 17513 2 227 . 1 1 55 55 PRO CA C 13 63.469 . . 1 . 385 . . 55 PRO CA . 17513 2 228 . 1 1 56 56 ASP H H 1 8.831 0.002 . 1 . 85 . . 56 ASP H . 17513 2 229 . 1 1 56 56 ASP C C 13 176.866 0.036 . 1 . 180 . . 56 ASP C . 17513 2 230 . 1 1 56 56 ASP CA C 13 54.316 . . 1 . 178 . . 56 ASP CA . 17513 2 231 . 1 1 56 56 ASP CB C 13 41.404 0.037 . 1 . 177 . . 56 ASP CB . 17513 2 232 . 1 1 56 56 ASP N N 15 121.137 0.044 . 1 . 86 . . 56 ASP N . 17513 2 233 . 1 1 57 57 GLY H H 1 8.454 0.002 . 1 . 153 . . 57 GLY H . 17513 2 234 . 1 1 57 57 GLY C C 13 174.532 0.008 . 1 . 176 . . 57 GLY C . 17513 2 235 . 1 1 57 57 GLY CA C 13 45.516 0.035 . 1 . 175 . . 57 GLY CA . 17513 2 236 . 1 1 57 57 GLY N N 15 109.407 0.04 . 1 . 154 . . 57 GLY N . 17513 2 237 . 1 1 58 58 THR H H 1 8.203 0.001 . 1 . 129 . . 58 THR H . 17513 2 238 . 1 1 58 58 THR C C 13 174.355 . . 1 . 179 . . 58 THR C . 17513 2 239 . 1 1 58 58 THR CA C 13 62.046 0.004 . 1 . 173 . . 58 THR CA . 17513 2 240 . 1 1 58 58 THR CB C 13 69.788 0.012 . 1 . 174 . . 58 THR CB . 17513 2 241 . 1 1 58 58 THR N N 15 113.230 0.039 . 1 . 130 . . 58 THR N . 17513 2 242 . 1 1 59 59 ASP H H 1 8.548 0.001 . 1 . 54 . . 59 ASP H . 17513 2 243 . 1 1 59 59 ASP C C 13 175.882 0.005 . 1 . 237 . . 59 ASP C . 17513 2 244 . 1 1 59 59 ASP CA C 13 54.348 0.06 . 1 . 235 . . 59 ASP CA . 17513 2 245 . 1 1 59 59 ASP CB C 13 41.048 0.027 . 1 . 236 . . 59 ASP CB . 17513 2 246 . 1 1 59 59 ASP N N 15 122.648 0.045 . 1 . 55 . . 59 ASP N . 17513 2 247 . 1 1 60 60 LEU H H 1 8.236 . . 1 . 52 . . 60 LEU H . 17513 2 248 . 1 1 60 60 LEU C C 13 176.733 0.003 . 1 . 524 . . 60 LEU C . 17513 2 249 . 1 1 60 60 LEU CA C 13 55.079 0.029 . 1 . 437 . . 60 LEU CA . 17513 2 250 . 1 1 60 60 LEU CB C 13 42.156 0.067 . 1 . 491 . . 60 LEU CB . 17513 2 251 . 1 1 60 60 LEU N N 15 122.502 0.082 . 1 . 53 . . 60 LEU N . 17513 2 252 . 1 1 61 61 ILE H H 1 8.236 0.002 . 1 . 537 . . 61 ILE H . 17513 2 253 . 1 1 61 61 ILE C C 13 175.297 0.007 . 1 . 540 . . 61 ILE C . 17513 2 254 . 1 1 61 61 ILE CA C 13 60.811 0.001 . 1 . 539 . . 61 ILE CA . 17513 2 255 . 1 1 61 61 ILE CB C 13 38.531 0.053 . 1 . 529 . . 61 ILE CB . 17513 2 256 . 1 1 61 61 ILE N N 15 122.691 0.04 . 1 . 538 . . 61 ILE N . 17513 2 257 . 1 1 62 62 TYR H H 1 8.342 0.003 . 1 . 17 . . 62 TYR H . 17513 2 258 . 1 1 62 62 TYR C C 13 174.589 0.036 . 1 . 492 . . 62 TYR C . 17513 2 259 . 1 1 62 62 TYR CA C 13 57.307 0.071 . 1 . 499 . . 62 TYR CA . 17513 2 260 . 1 1 62 62 TYR CB C 13 39.561 0.018 . 1 . 541 . . 62 TYR CB . 17513 2 261 . 1 1 62 62 TYR N N 15 125.395 0.055 . 1 . 18 . . 62 TYR N . 17513 2 262 . 1 1 63 63 TYR H H 1 8.354 0.003 . 1 . 495 . . 63 TYR H . 17513 2 263 . 1 1 63 63 TYR C C 13 173.475 . . 1 . 497 . . 63 TYR C . 17513 2 264 . 1 1 63 63 TYR CA C 13 55.435 . . 1 . 544 . . 63 TYR CA . 17513 2 265 . 1 1 63 63 TYR CB C 13 39.095 . . 1 . 545 . . 63 TYR CB . 17513 2 266 . 1 1 63 63 TYR N N 15 124.944 0.056 . 1 . 496 . . 63 TYR N . 17513 2 267 . 1 1 64 64 PRO C C 13 176.777 . . 1 . 263 . . 64 PRO C . 17513 2 268 . 1 1 64 64 PRO CA C 13 63.046 . . 1 . 259 . . 64 PRO CA . 17513 2 269 . 1 1 64 64 PRO CB C 13 32.146 . . 1 . 261 . . 64 PRO CB . 17513 2 270 . 1 1 65 65 SER H H 1 8.518 0.001 . 1 . 125 . . 65 SER H . 17513 2 271 . 1 1 65 65 SER C C 13 174.347 0.001 . 1 . 265 . . 65 SER C . 17513 2 272 . 1 1 65 65 SER CA C 13 58.266 0.004 . 1 . 258 . . 65 SER CA . 17513 2 273 . 1 1 65 65 SER CB C 13 63.875 0.003 . 1 . 260 . . 65 SER CB . 17513 2 274 . 1 1 65 65 SER N N 15 116.073 0.038 . 1 . 126 . . 65 SER N . 17513 2 275 . 1 1 66 66 ASP H H 1 8.512 0.001 . 1 . 58 . . 66 ASP H . 17513 2 276 . 1 1 66 66 ASP C C 13 175.886 . . 1 . 266 . . 66 ASP C . 17513 2 277 . 1 1 66 66 ASP CA C 13 54.165 0.045 . 1 . 267 . . 66 ASP CA . 17513 2 278 . 1 1 66 66 ASP CB C 13 41.265 0.014 . 1 . 264 . . 66 ASP CB . 17513 2 279 . 1 1 66 66 ASP N N 15 122.529 0.041 . 1 . 59 . . 66 ASP N . 17513 2 280 . 1 1 67 67 ASN H H 1 8.482 0.001 . 1 . 113 . . 67 ASN H . 17513 2 281 . 1 1 67 67 ASN C C 13 175.390 0.003 . 1 . 417 . . 67 ASN C . 17513 2 282 . 1 1 67 67 ASN CA C 13 53.183 0.103 . 1 . 416 . . 67 ASN CA . 17513 2 283 . 1 1 67 67 ASN CB C 13 38.807 0.041 . 1 . 415 . . 67 ASN CB . 17513 2 284 . 1 1 67 67 ASN N N 15 119.562 0.035 . 1 . 114 . . 67 ASN N . 17513 2 285 . 1 1 68 68 ARG H H 1 8.477 0.003 . 1 . 69 . . 68 ARG H . 17513 2 286 . 1 1 68 68 ARG C C 13 176.170 0.01 . 1 . 423 . . 68 ARG C . 17513 2 287 . 1 1 68 68 ARG CA C 13 56.443 0.01 . 1 . 420 . . 68 ARG CA . 17513 2 288 . 1 1 68 68 ARG CB C 13 30.864 0.044 . 1 . 422 . . 68 ARG CB . 17513 2 289 . 1 1 68 68 ARG N N 15 121.929 0.049 . 1 . 70 . . 68 ARG N . 17513 2 290 . 1 1 69 69 ASP H H 1 8.501 0.001 . 1 . 81 . . 69 ASP H . 17513 2 291 . 1 1 69 69 ASP C C 13 175.858 0.009 . 1 . 426 . . 69 ASP C . 17513 2 292 . 1 1 69 69 ASP CA C 13 54.292 0.082 . 1 . 424 . . 69 ASP CA . 17513 2 293 . 1 1 69 69 ASP CB C 13 41.144 0.028 . 1 . 425 . . 69 ASP CB . 17513 2 294 . 1 1 69 69 ASP N N 15 121.368 0.04 . 1 . 82 . . 69 ASP N . 17513 2 295 . 1 1 70 70 ASP H H 1 8.328 0.001 . 1 . 89 . . 70 ASP H . 17513 2 296 . 1 1 70 70 ASP C C 13 176.036 0.011 . 1 . 268 . . 70 ASP C . 17513 2 297 . 1 1 70 70 ASP CA C 13 53.926 0.032 . 1 . 282 . . 70 ASP CA . 17513 2 298 . 1 1 70 70 ASP CB C 13 41.077 0.039 . 1 . 283 . . 70 ASP CB . 17513 2 299 . 1 1 70 70 ASP N N 15 121.141 0.039 . 1 . 90 . . 70 ASP N . 17513 2 300 . 1 1 71 71 SER H H 1 8.345 0.002 . 1 . 119 . . 71 SER H . 17513 2 301 . 1 1 71 71 SER C C 13 172.957 . . 1 . 279 . . 71 SER C . 17513 2 302 . 1 1 71 71 SER CA C 13 56.752 . . 1 . 281 . . 71 SER CA . 17513 2 303 . 1 1 71 71 SER CB C 13 63.118 . . 1 . 280 . . 71 SER CB . 17513 2 304 . 1 1 71 71 SER N N 15 117.214 0.042 . 1 . 120 . . 71 SER N . 17513 2 305 . 1 1 72 72 PRO CA C 13 63.487 . . 1 . 224 . . 72 PRO CA . 17513 2 306 . 1 1 72 72 PRO CB C 13 32.025 . . 1 . 225 . . 72 PRO CB . 17513 2 307 . 1 1 73 73 GLU H H 1 8.581 0.001 . 1 . 97 . . 73 GLU H . 17513 2 308 . 1 1 73 73 GLU C C 13 177.044 0.008 . 1 . 218 . . 73 GLU C . 17513 2 309 . 1 1 73 73 GLU CA C 13 56.835 0.034 . 1 . 221 . . 73 GLU CA . 17513 2 310 . 1 1 73 73 GLU CB C 13 30.274 0.058 . 1 . 222 . . 73 GLU CB . 17513 2 311 . 1 1 73 73 GLU N N 15 120.623 0.043 . 1 . 98 . . 73 GLU N . 17513 2 312 . 1 1 74 74 GLY H H 1 8.397 0.001 . 1 . 149 . . 74 GLY H . 17513 2 313 . 1 1 74 74 GLY C C 13 173.763 0.005 . 1 . 219 . . 74 GLY C . 17513 2 314 . 1 1 74 74 GLY CA C 13 45.200 0.02 . 1 . 220 . . 74 GLY CA . 17513 2 315 . 1 1 74 74 GLY N N 15 109.876 0.04 . 1 . 150 . . 74 GLY N . 17513 2 316 . 1 1 75 75 ILE H H 1 8.024 0.001 . 1 . 107 . . 75 ILE H . 17513 2 317 . 1 1 75 75 ILE C C 13 176.227 0.009 . 1 . 228 . . 75 ILE C . 17513 2 318 . 1 1 75 75 ILE CA C 13 60.970 0.003 . 1 . 226 . . 75 ILE CA . 17513 2 319 . 1 1 75 75 ILE CB C 13 38.736 0.054 . 1 . 227 . . 75 ILE CB . 17513 2 320 . 1 1 75 75 ILE N N 15 120.420 0.038 . 1 . 108 . . 75 ILE N . 17513 2 321 . 1 1 76 76 VAL H H 1 8.415 0.003 . 1 . 512 . . 76 VAL H . 17513 2 322 . 1 1 76 76 VAL C C 13 176.012 0.011 . 1 . 516 . . 76 VAL C . 17513 2 323 . 1 1 76 76 VAL CA C 13 62.293 . . 1 . 594 . . 76 VAL CA . 17513 2 324 . 1 1 76 76 VAL CB C 13 32.649 0.034 . 1 . 608 . . 76 VAL CB . 17513 2 325 . 1 1 76 76 VAL N N 15 125.925 0.094 . 1 . 513 . . 76 VAL N . 17513 2 326 . 1 1 77 77 LYS H H 1 8.578 0.004 . 1 . 455 . . 77 LYS H . 17513 2 327 . 1 1 77 77 LYS C C 13 176.230 0.005 . 1 . 515 . . 77 LYS C . 17513 2 328 . 1 1 77 77 LYS CA C 13 56.200 . . 1 . 458 . . 77 LYS CA . 17513 2 329 . 1 1 77 77 LYS CB C 13 33.177 0.038 . 1 . 457 . . 77 LYS CB . 17513 2 330 . 1 1 77 77 LYS N N 15 126.840 0.046 . 1 . 456 . . 77 LYS N . 17513 2 331 . 1 1 78 78 GLU H H 1 8.581 0.003 . 1 . 460 . . 78 GLU H . 17513 2 332 . 1 1 78 78 GLU C C 13 176.171 0.02 . 1 . 563 . . 78 GLU C . 17513 2 333 . 1 1 78 78 GLU CA C 13 56.321 0.014 . 1 . 609 . . 78 GLU CA . 17513 2 334 . 1 1 78 78 GLU CB C 13 30.423 0.023 . 1 . 560 . . 78 GLU CB . 17513 2 335 . 1 1 78 78 GLU N N 15 123.334 0.064 . 1 . 461 . . 78 GLU N . 17513 2 336 . 1 1 79 79 ILE H H 1 8.495 0.004 . 1 . 447 . . 79 ILE H . 17513 2 337 . 1 1 79 79 ILE C C 13 176.152 . . 1 . 617 . . 79 ILE C . 17513 2 338 . 1 1 79 79 ILE CA C 13 60.955 0.009 . 1 . 613 . . 79 ILE CA . 17513 2 339 . 1 1 79 79 ILE CB C 13 38.497 0.029 . 1 . 612 . . 79 ILE CB . 17513 2 340 . 1 1 79 79 ILE N N 15 124.073 0.052 . 1 . 448 . . 79 ILE N . 17513 2 341 . 1 1 80 80 LYS H H 1 8.595 0.003 . 1 . 614 . . 80 LYS H . 17513 2 342 . 1 1 80 80 LYS C C 13 176.237 0.002 . 1 . 618 . . 80 LYS C . 17513 2 343 . 1 1 80 80 LYS CB C 13 33.176 . . 1 . 616 . . 80 LYS CB . 17513 2 344 . 1 1 80 80 LYS N N 15 126.847 0.053 . 1 . 615 . . 80 LYS N . 17513 2 345 . 1 1 81 81 GLU H H 1 8.579 0.004 . 1 . 597 . . 81 GLU H . 17513 2 346 . 1 1 81 81 GLU C C 13 175.921 . . 1 . 595 . . 81 GLU C . 17513 2 347 . 1 1 81 81 GLU N N 15 122.957 0.014 . 1 . 619 . . 81 GLU N . 17513 2 348 . 1 1 82 82 TRP H H 1 8.488 0.003 . 1 . 31 . . 82 TRP H . 17513 2 349 . 1 1 82 82 TRP C C 13 175.996 0.01 . 1 . 213 . . 82 TRP C . 17513 2 350 . 1 1 82 82 TRP CA C 13 57.761 0.004 . 1 . 214 . . 82 TRP CA . 17513 2 351 . 1 1 82 82 TRP CB C 13 29.579 . . 1 . 215 . . 82 TRP CB . 17513 2 352 . 1 1 82 82 TRP N N 15 124.030 0.019 . 1 . 32 . . 82 TRP N . 17513 2 353 . 1 1 83 83 ARG H H 1 8.140 0.002 . 1 . 568 . . 83 ARG H . 17513 2 354 . 1 1 83 83 ARG C C 13 175.281 0.005 . 1 . 209 . . 83 ARG C . 17513 2 355 . 1 1 83 83 ARG CA C 13 55.485 . . 1 . 533 . . 83 ARG CA . 17513 2 356 . 1 1 83 83 ARG CB C 13 31.459 0.026 . 1 . 212 . . 83 ARG CB . 17513 2 357 . 1 1 83 83 ARG N N 15 124.315 0.054 . 1 . 569 . . 83 ARG N . 17513 2 358 . 1 1 84 84 ALA H H 1 8.237 0.001 . 1 . 15 . . 84 ALA H . 17513 2 359 . 1 1 84 84 ALA C C 13 177.658 . . 1 . 210 . . 84 ALA C . 17513 2 360 . 1 1 84 84 ALA CA C 13 52.303 0.047 . 1 . 207 . . 84 ALA CA . 17513 2 361 . 1 1 84 84 ALA CB C 13 19.135 0.055 . 1 . 208 . . 84 ALA CB . 17513 2 362 . 1 1 84 84 ALA N N 15 125.602 0.051 . 1 . 16 . . 84 ALA N . 17513 2 363 . 1 1 85 85 ALA H H 1 8.446 0.002 . 1 . 35 . . 85 ALA H . 17513 2 364 . 1 1 85 85 ALA C C 13 177.581 0.015 . 1 . 204 . . 85 ALA C . 17513 2 365 . 1 1 85 85 ALA CA C 13 52.559 0.027 . 1 . 205 . . 85 ALA CA . 17513 2 366 . 1 1 85 85 ALA CB C 13 19.093 0.013 . 1 . 206 . . 85 ALA CB . 17513 2 367 . 1 1 85 85 ALA N N 15 123.780 0.07 . 1 . 36 . . 85 ALA N . 17513 2 368 . 1 1 86 86 ASN H H 1 8.402 0.001 . 1 . 115 . . 86 ASN H . 17513 2 369 . 1 1 86 86 ASN C C 13 175.700 0.0 . 1 . 201 . . 86 ASN C . 17513 2 370 . 1 1 86 86 ASN CA C 13 53.026 0.018 . 1 . 199 . . 86 ASN CA . 17513 2 371 . 1 1 86 86 ASN CB C 13 38.841 0.047 . 1 . 198 . . 86 ASN CB . 17513 2 372 . 1 1 86 86 ASN N N 15 117.620 0.043 . 1 . 116 . . 86 ASN N . 17513 2 373 . 1 1 87 87 GLY H H 1 8.342 0.003 . 1 . 155 . . 87 GLY H . 17513 2 374 . 1 1 87 87 GLY C C 13 173.551 0.005 . 1 . 200 . . 87 GLY C . 17513 2 375 . 1 1 87 87 GLY CA C 13 45.081 0.036 . 1 . 197 . . 87 GLY CA . 17513 2 376 . 1 1 87 87 GLY N N 15 109.013 0.046 . 1 . 156 . . 87 GLY N . 17513 2 377 . 1 1 88 88 LYS H H 1 8.255 0.001 . 1 . 67 . . 88 LYS H . 17513 2 378 . 1 1 88 88 LYS CA C 13 54.318 . . 1 . 202 . . 88 LYS CA . 17513 2 379 . 1 1 88 88 LYS CB C 13 32.597 . . 1 . 203 . . 88 LYS CB . 17513 2 380 . 1 1 88 88 LYS N N 15 121.967 0.036 . 1 . 68 . . 88 LYS N . 17513 2 381 . 1 1 89 89 PRO C C 13 177.340 . . 1 . 182 . . 89 PRO C . 17513 2 382 . 1 1 89 89 PRO CA C 13 63.279 . . 1 . 185 . . 89 PRO CA . 17513 2 383 . 1 1 89 89 PRO CB C 13 32.132 . . 1 . 184 . . 89 PRO CB . 17513 2 384 . 1 1 90 90 GLY H H 1 8.557 0.001 . 1 . 151 . . 90 GLY H . 17513 2 385 . 1 1 90 90 GLY C C 13 173.677 0.015 . 1 . 181 . . 90 GLY C . 17513 2 386 . 1 1 90 90 GLY CA C 13 45.016 0.007 . 1 . 183 . . 90 GLY CA . 17513 2 387 . 1 1 90 90 GLY N N 15 109.461 0.039 . 1 . 152 . . 90 GLY N . 17513 2 388 . 1 1 91 91 PHE H H 1 8.213 0.001 . 1 . 101 . . 91 PHE H . 17513 2 389 . 1 1 91 91 PHE C C 13 175.536 0.004 . 1 . 188 . . 91 PHE C . 17513 2 390 . 1 1 91 91 PHE CA C 13 57.721 0.001 . 1 . 186 . . 91 PHE CA . 17513 2 391 . 1 1 91 91 PHE CB C 13 39.879 0.001 . 1 . 187 . . 91 PHE CB . 17513 2 392 . 1 1 91 91 PHE N N 15 120.498 0.037 . 1 . 102 . . 91 PHE N . 17513 2 393 . 1 1 92 92 LYS H H 1 8.463 0.001 . 1 . 23 . . 92 LYS H . 17513 2 394 . 1 1 92 92 LYS C C 13 175.868 0.005 . 1 . 189 . . 92 LYS C . 17513 2 395 . 1 1 92 92 LYS CA C 13 56.177 0.029 . 1 . 190 . . 92 LYS CA . 17513 2 396 . 1 1 92 92 LYS CB C 13 33.295 0.017 . 1 . 191 . . 92 LYS CB . 17513 2 397 . 1 1 92 92 LYS N N 15 124.646 0.043 . 1 . 24 . . 92 LYS N . 17513 2 398 . 1 1 93 93 GLN H H 1 8.540 0.001 . 1 . 43 . . 93 GLN H . 17513 2 399 . 1 1 93 93 GLN C C 13 175.389 0.005 . 1 . 195 . . 93 GLN C . 17513 2 400 . 1 1 93 93 GLN CA C 13 55.799 0.007 . 1 . 193 . . 93 GLN CA . 17513 2 401 . 1 1 93 93 GLN CB C 13 29.889 0.02 . 1 . 194 . . 93 GLN CB . 17513 2 402 . 1 1 93 93 GLN N N 15 123.268 0.037 . 1 . 44 . . 93 GLN N . 17513 2 403 . 1 1 94 94 GLY H H 1 8.250 0.001 . 1 . 117 . . 94 GLY H . 17513 2 404 . 1 1 94 94 GLY C C 13 179.000 . . 1 . 196 . . 94 GLY C . 17513 2 405 . 1 1 94 94 GLY CA C 13 46.231 . . 1 . 192 . . 94 GLY CA . 17513 2 406 . 1 1 94 94 GLY N N 15 117.336 0.038 . 1 . 118 . . 94 GLY N . 17513 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list _Coupling_constant_list.Entry_ID 17513 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Normal _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 8 'Expt_12 (H{[N]+[HA]})' 1 $0.5mM isotropic 17513 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 2JHNHA . 1 1 9 9 GLU H H 1 . . 1 1 9 9 GLU HA H 1 . 3.43786186757 . . 0.0 487 487 1 9 GLU H 1 9 GLU HA . 17513 1 2 2JHNHA . 1 1 10 10 LEU H H 1 . . 1 1 10 10 LEU HA H 1 . 3.58489700534 . . 0.0 487 487 1 10 LEU H 1 10 LEU HA . 17513 1 3 2JHNHA . 1 1 12 12 ASN H H 1 . . 1 1 12 12 ASN HA H 1 . 3.83406490132 . . 0.0 487 487 1 12 ASN H 1 12 ASN HA . 17513 1 4 2JHNHA . 1 1 13 13 SER H H 1 . . 1 1 13 13 SER HA H 1 . 3.54377349185 . . 0.0 487 487 1 13 SER H 1 13 SER HA . 17513 1 5 2JHNHA . 1 1 15 15 SER H H 1 . . 1 1 15 15 SER HA H 1 . 3.46943328027 . . 0.0 487 487 1 15 SER H 1 15 SER HA . 17513 1 6 2JHNHA . 1 1 16 16 ASP H H 1 . . 1 1 16 16 ASP HA H 1 . 2.81499809638 . . 0.0 487 487 1 16 ASP H 1 16 ASP HA . 17513 1 7 2JHNHA . 1 1 17 17 TYR H H 1 . . 1 1 17 17 TYR HA H 1 . 2.58097240618 . . 0.0 487 487 1 17 TYR H 1 17 TYR HA . 17513 1 8 2JHNHA . 1 1 20 20 ALA H H 1 . . 1 1 20 20 ALA HA H 1 . 2.72937068786 . . 0.0 487 487 1 20 ALA H 1 20 ALA HA . 17513 1 9 2JHNHA . 1 1 22 22 PHE H H 1 . . 1 1 22 22 PHE HA H 1 . 3.26502417122 . . 0.0 487 487 1 22 PHE H 1 22 PHE HA . 17513 1 10 2JHNHA . 1 1 23 23 VAL H H 1 . . 1 1 23 23 VAL HA H 1 . 3.85130625693 . . 0.0 487 487 1 23 VAL H 1 23 VAL HA . 17513 1 11 2JHNHA . 1 1 24 24 GLN H H 1 . . 1 1 24 24 GLN HA H 1 . 3.28440395823 . . 0.0 487 487 1 24 GLN H 1 24 GLN HA . 17513 1 12 2JHNHA . 1 1 25 25 ALA H H 1 . . 1 1 25 25 ALA HA H 1 . 2.95692550035 . . 0.0 487 487 1 25 ALA H 1 25 ALA HA . 17513 1 13 2JHNHA . 1 1 26 26 ALA H H 1 . . 1 1 26 26 ALA HA H 1 . 3.07943059063 . . 0.0 487 487 1 26 ALA H 1 26 ALA HA . 17513 1 14 2JHNHA . 1 1 29 29 ILE H H 1 . . 1 1 29 29 ILE HA H 1 . 3.79282750180 . . 0.0 487 487 1 29 ILE H 1 29 ILE HA . 17513 1 15 2JHNHA . 1 1 30 30 GLU H H 1 . . 1 1 30 30 GLU HA H 1 . 3.31368479731 . . 0.0 487 487 1 30 GLU H 1 30 GLU HA . 17513 1 16 2JHNHA . 1 1 32 32 GLU H H 1 . . 1 1 32 32 GLU HA H 1 . 3.28018554315 . . 0.0 487 487 1 32 GLU H 1 32 GLU HA . 17513 1 17 2JHNHA . 1 1 33 33 ASN H H 1 . . 1 1 33 33 ASN HA H 1 . 3.37919098925 . . 0.0 487 487 1 33 ASN H 1 33 ASN HA . 17513 1 18 2JHNHA . 1 1 34 34 VAL H H 1 . . 1 1 34 34 VAL HA H 1 . 4.24531165066 . . 0.0 487 487 1 34 VAL H 1 34 VAL HA . 17513 1 19 2JHNHA . 1 1 35 35 ALA H H 1 . . 1 1 35 35 ALA HA H 1 . 3.27897429600 . . 0.0 487 487 1 35 ALA H 1 35 ALA HA . 17513 1 20 2JHNHA . 1 1 36 36 ALA H H 1 . . 1 1 36 36 ALA HA H 1 . 2.98272266155 . . 0.0 487 487 1 36 ALA H 1 36 ALA HA . 17513 1 21 2JHNHA . 1 1 37 37 THR H H 1 . . 1 1 37 37 THR HA H 1 . 4.13522410655 . . 0.0 487 487 1 37 THR H 1 37 THR HA . 17513 1 22 2JHNHA . 1 1 38 38 ASP H H 1 . . 1 1 38 38 ASP HA H 1 . 3.35317051908 . . 0.0 487 487 1 38 ASP H 1 38 ASP HA . 17513 1 23 2JHNHA . 1 1 39 39 ASP H H 1 . . 1 1 39 39 ASP HA H 1 . 3.54444080277 . . 0.0 487 487 1 39 ASP H 1 39 ASP HA . 17513 1 24 2JHNHA . 1 1 40 40 VAL H H 1 . . 1 1 40 40 VAL HA H 1 . 3.80143522330 . . 0.0 487 487 1 40 VAL H 1 40 VAL HA . 17513 1 25 2JHNHA . 1 1 43 43 VAL H H 1 . . 1 1 43 43 VAL HA H 1 . 4.15409502685 . . 0.0 487 487 1 43 VAL H 1 43 VAL HA . 17513 1 26 2JHNHA . 1 1 44 44 ALA H H 1 . . 1 1 44 44 ALA HA H 1 . 3.27757735665 . . 0.0 487 487 1 44 ALA H 1 44 ALA HA . 17513 1 27 2JHNHA . 1 1 45 45 LEU H H 1 . . 1 1 45 45 LEU HA H 1 . 1.82159281258 . . 0.0 487 487 1 45 LEU H 1 45 LEU HA . 17513 1 28 2JHNHA . 1 1 46 46 GLU H H 1 . . 1 1 46 46 GLU HA H 1 . 3.12570110558 . . 0.0 487 487 1 46 GLU H 1 46 GLU HA . 17513 1 29 2JHNHA . 1 1 47 47 HIS H H 1 . . 1 1 47 47 HIS HA H 1 . 3.21532015536 . . 0.0 487 487 1 47 HIS H 1 47 HIS HA . 17513 1 30 2JHNHA . 1 1 49 49 VAL H H 1 . . 1 1 49 49 VAL HA H 1 . 3.84672313317 . . 0.0 487 487 1 49 VAL H 1 49 VAL HA . 17513 1 31 2JHNHA . 1 1 51 51 ILE H H 1 . . 1 1 51 51 ILE HA H 1 . 4.18228903654 . . 0.0 487 487 1 51 ILE H 1 51 ILE HA . 17513 1 32 2JHNHA . 1 1 52 52 THR H H 1 . . 1 1 52 52 THR HA H 1 . 4.96185854840 . . 0.0 487 487 1 52 THR H 1 52 THR HA . 17513 1 33 2JHNHA . 1 1 53 53 GLU H H 1 . . 1 1 53 53 GLU HA H 1 . 4.09951217258 . . 0.0 487 487 1 53 GLU H 1 53 GLU HA . 17513 1 34 2JHNHA . 1 1 56 56 ASP H H 1 . . 1 1 56 56 ASP HA H 1 . 3.60974928039 . . 0.0 487 487 1 56 ASP H 1 56 ASP HA . 17513 1 35 2JHNHA . 1 1 58 58 THR H H 1 . . 1 1 58 58 THR HA H 1 . 3.82021770156 . . 0.0 487 487 1 58 THR H 1 58 THR HA . 17513 1 36 2JHNHA . 1 1 59 59 ASP H H 1 . . 1 1 59 59 ASP HA H 1 . 3.56404944291 . . 0.0 487 487 1 59 ASP H 1 59 ASP HA . 17513 1 37 2JHNHA . 1 1 60 60 LEU H H 1 . . 1 1 60 60 LEU HA H 1 . 3.73859255191 . . 0.0 487 487 1 60 LEU H 1 60 LEU HA . 17513 1 38 2JHNHA . 1 1 61 61 ILE H H 1 . . 1 1 61 61 ILE HA H 1 . 4.52869818142 . . 0.0 487 487 1 61 ILE H 1 61 ILE HA . 17513 1 39 2JHNHA . 1 1 62 62 TYR H H 1 . . 1 1 62 62 TYR HA H 1 . 3.96960966949 . . 0.0 487 487 1 62 TYR H 1 62 TYR HA . 17513 1 40 2JHNHA . 1 1 63 63 TYR H H 1 . . 1 1 63 63 TYR HA H 1 . 4.34077404950 . . 0.0 487 487 1 63 TYR H 1 63 TYR HA . 17513 1 41 2JHNHA . 1 1 65 65 SER H H 1 . . 1 1 65 65 SER HA H 1 . 3.52550832355 . . 0.0 487 487 1 65 SER H 1 65 SER HA . 17513 1 42 2JHNHA . 1 1 67 67 ASN H H 1 . . 1 1 67 67 ASN HA H 1 . 3.71817633614 . . 0.0 487 487 1 67 ASN H 1 67 ASN HA . 17513 1 43 2JHNHA . 1 1 68 68 ARG H H 1 . . 1 1 68 68 ARG HA H 1 . 3.97480109389 . . 0.0 487 487 1 68 ARG H 1 68 ARG HA . 17513 1 44 2JHNHA . 1 1 69 69 ASP H H 1 . . 1 1 69 69 ASP HA H 1 . 4.32323584524 . . 0.0 487 487 1 69 ASP H 1 69 ASP HA . 17513 1 45 2JHNHA . 1 1 70 70 ASP H H 1 . . 1 1 70 70 ASP HA H 1 . 3.71487128661 . . 0.0 487 487 1 70 ASP H 1 70 ASP HA . 17513 1 46 2JHNHA . 1 1 71 71 SER H H 1 . . 1 1 71 71 SER HA H 1 . 3.44862913303 . . 0.0 487 487 1 71 SER H 1 71 SER HA . 17513 1 47 2JHNHA . 1 1 73 73 GLU H H 1 . . 1 1 73 73 GLU HA H 1 . 2.94109490177 . . 0.0 487 487 1 73 GLU H 1 73 GLU HA . 17513 1 48 2JHNHA . 1 1 75 75 ILE H H 1 . . 1 1 75 75 ILE HA H 1 . 3.84375975508 . . 0.0 487 487 1 75 ILE H 1 75 ILE HA . 17513 1 49 2JHNHA . 1 1 76 76 VAL H H 1 . . 1 1 76 76 VAL HA H 1 . 3.05950666182 . . 0.0 487 487 1 76 VAL H 1 76 VAL HA . 17513 1 50 2JHNHA . 1 1 77 77 LYS H H 1 . . 1 1 77 77 LYS HA H 1 . 3.13808398726 . . 0.0 487 487 1 77 LYS H 1 77 LYS HA . 17513 1 51 2JHNHA . 1 1 80 80 LYS H H 1 . . 1 1 80 80 LYS HA H 1 . 2.90871997633 . . 0.0 487 487 1 80 LYS H 1 80 LYS HA . 17513 1 52 2JHNHA . 1 1 81 81 GLU H H 1 . . 1 1 81 81 GLU HA H 1 . 3.28558029912 . . 0.0 487 487 1 81 GLU H 1 81 GLU HA . 17513 1 53 2JHNHA . 1 1 82 82 TRP H H 1 . . 1 1 82 82 TRP HA H 1 . 2.92659625615 . . 0.0 487 487 1 82 TRP H 1 82 TRP HA . 17513 1 54 2JHNHA . 1 1 84 84 ALA H H 1 . . 1 1 84 84 ALA HA H 1 . 3.00107287857 . . 0.0 487 487 1 84 ALA H 1 84 ALA HA . 17513 1 55 2JHNHA . 1 1 85 85 ALA H H 1 . . 1 1 85 85 ALA HA H 1 . 3.36873977628 . . 0.0 487 487 1 85 ALA H 1 85 ALA HA . 17513 1 56 2JHNHA . 1 1 88 88 LYS H H 1 . . 1 1 88 88 LYS HA H 1 . 4.32919784999 . . 0.0 487 487 1 88 LYS H 1 88 LYS HA . 17513 1 57 2JHNHA . 1 1 91 91 PHE H H 1 . . 1 1 91 91 PHE HA H 1 . 4.17099551967 . . 0.0 487 487 1 91 PHE H 1 91 PHE HA . 17513 1 58 2JHNHA . 1 1 93 93 GLN H H 1 . . 1 1 93 93 GLN HA H 1 . 4.54149374709 . . 0.0 487 487 1 93 GLN H 1 93 GLN HA . 17513 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 17513 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $Normal _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type peak_height _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description 'NOE not referenced' _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 7 'Expt_10 (h[N]_H[N].NOESY)' . . . 17513 1 9 'Expt_13 (h[N]_H.NOESY)' . . . 17513 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 36 36 ALA H H 1 . 1 1 36 36 ALA N N 15 -0.22797936603900 0.0243747969279 487 487 . . . . . . . . 17513 1 2 . 1 1 92 92 LYS H H 1 . 1 1 92 92 LYS N N 15 -0.26498974390200 0.0377406621782 487 487 . . . . . . . . 17513 1 3 . 1 1 32 32 GLU H H 1 . 1 1 32 32 GLU N N 15 -0.00561393682872 0.0218597035809 487 487 . . . . . . . . 17513 1 4 . 1 1 61 61 ILE H H 1 . 1 1 61 61 ILE N N 15 0.07480885140120 0.0376620836098 487 487 . . . . . . . . 17513 1 5 . 1 1 90 90 GLY H H 1 . 1 1 90 90 GLY N N 15 0.04994773746290 0.0391791756485 487 487 . . . . . . . . 17513 1 6 . 1 1 48 48 PHE H H 1 . 1 1 48 48 PHE N N 15 0.06872896265570 0.0395492090752 487 487 . . . . . . . . 17513 1 7 . 1 1 23 23 VAL H H 1 . 1 1 23 23 VAL N N 15 0.10319493457100 0.0412181057785 487 487 . . . . . . . . 17513 1 8 . 1 1 43 43 VAL H H 1 . 1 1 43 43 VAL N N 15 -0.04609518277560 0.0247199667777 487 487 . . . . . . . . 17513 1 9 . 1 1 45 45 LEU H H 1 . 1 1 45 45 LEU N N 15 0.05260694322870 0.0251172246936 487 487 . . . . . . . . 17513 1 10 . 1 1 26 26 ALA H H 1 . 1 1 26 26 ALA N N 15 0.13021467500700 0.0309626573189 487 487 . . . . . . . . 17513 1 11 . 1 1 37 37 THR H H 1 . 1 1 37 37 THR N N 15 -0.24047963309800 0.0272430620899 487 487 . . . . . . . . 17513 1 12 . 1 1 73 73 GLU H H 1 . 1 1 73 73 GLU N N 15 0.21926602826900 0.0469805301007 487 487 . . . . . . . . 17513 1 13 . 1 1 66 66 ASP H H 1 . 1 1 66 66 ASP N N 15 0.07867041913370 0.0162696505041 487 487 . . . . . . . . 17513 1 14 . 1 1 94 94 GLY H H 1 . 1 1 94 94 GLY N N 15 -0.96084752767900 0.0274356349387 487 487 . . . . . . . . 17513 1 15 . 1 1 34 34 VAL H H 1 . 1 1 34 34 VAL N N 15 -0.08521065084390 0.0249214312457 487 487 . . . . . . . . 17513 1 16 . 1 1 24 24 GLN H H 1 . 1 1 24 24 GLN N N 15 0.00744635436559 0.0476026776653 487 487 . . . . . . . . 17513 1 17 . 1 1 10 10 LEU H H 1 . 1 1 10 10 LEU N N 15 0.01159518456120 0.0254731837184 487 487 . . . . . . . . 17513 1 18 . 1 1 19 19 GLU H H 1 . 1 1 19 19 GLU N N 15 0.13983727493400 0.0353129634428 487 487 . . . . . . . . 17513 1 19 . 1 1 33 33 ASN H H 1 . 1 1 33 33 ASN N N 15 -0.01343859362200 0.0307395703058 487 487 . . . . . . . . 17513 1 20 . 1 1 87 87 GLY H H 1 . 1 1 87 87 GLY N N 15 -0.01880302580540 0.0550971697879 487 487 . . . . . . . . 17513 1 21 . 1 1 44 44 ALA H H 1 . 1 1 44 44 ALA N N 15 -0.03391797357150 0.0277365347260 487 487 . . . . . . . . 17513 1 22 . 1 1 93 93 GLN H H 1 . 1 1 93 93 GLN N N 15 -0.74575659193400 0.0445458821825 487 487 . . . . . . . . 17513 1 23 . 1 1 27 27 LYS H H 1 . 1 1 27 27 LYS N N 15 0.04249265469480 0.0349703017071 487 487 . . . . . . . . 17513 1 24 . 1 1 88 88 LYS H H 1 . 1 1 88 88 LYS N N 15 0.01512851993810 0.0362784028424 487 487 . . . . . . . . 17513 1 25 . 1 1 49 49 VAL H H 1 . 1 1 49 49 VAL N N 15 0.10300330995000 0.0524141716192 487 487 . . . . . . . . 17513 1 26 . 1 1 59 59 ASP H H 1 . 1 1 59 59 ASP N N 15 0.16836363734900 0.0312103646657 487 487 . . . . . . . . 17513 1 27 . 1 1 67 67 ASN N N 1 . 1 1 67 67 ASN H H 15 0.03474613087810 0.0322578350861 487 487 . . . . . . . . 17513 1 28 . 1 1 29 29 ILE H H 1 . 1 1 29 29 ILE N N 15 0.07506635249320 0.0408542563077 487 487 . . . . . . . . 17513 1 29 . 1 1 75 75 ILE H H 1 . 1 1 75 75 ILE N N 15 0.12372420734000 0.0507079204320 487 487 . . . . . . . . 17513 1 30 . 1 1 84 84 ALA H H 1 . 1 1 84 84 ALA N N 15 0.14141035972700 0.0519953976069 487 487 . . . . . . . . 17513 1 31 . 1 1 68 68 ARG H H 1 . 1 1 68 68 ARG N N 15 0.07196116946420 0.0337558401019 487 487 . . . . . . . . 17513 1 32 . 1 1 81 81 GLU H H 1 . 1 1 81 81 GLU N N 15 0.22005430051900 0.0772944873795 487 487 . . . . . . . . 17513 1 33 . 1 1 69 69 ASP H H 1 . 1 1 69 69 ASP N N 15 0.02367133015730 0.0293828168392 487 487 . . . . . . . . 17513 1 34 . 1 1 85 85 ALA H H 1 . 1 1 85 85 ALA N N 15 0.29481339810500 0.0530421770820 487 487 . . . . . . . . 17513 1 35 . 1 1 35 35 ALA H H 1 . 1 1 35 35 ALA N N 15 -0.27764461882700 0.0247840089932 487 487 . . . . . . . . 17513 1 36 . 1 1 15 15 SER H H 1 . 1 1 15 15 SER N N 15 -0.03529729063770 0.0369052493628 487 487 . . . . . . . . 17513 1 37 . 1 1 56 56 ASP H H 1 . 1 1 56 56 ASP N N 15 0.02343678669410 0.0338049602253 487 487 . . . . . . . . 17513 1 38 . 1 1 31 31 LYS H H 1 . 1 1 31 31 LYS N N 15 0.02027646993990 0.0363653190296 487 487 . . . . . . . . 17513 1 39 . 1 1 77 77 LYS H H 1 . 1 1 77 77 LYS N N 15 0.06686024348190 0.0842234104817 487 487 . . . . . . . . 17513 1 40 . 1 1 76 76 VAL H H 1 . 1 1 76 76 VAL N N 15 0.15505832866300 0.0881621734780 487 487 . . . . . . . . 17513 1 41 . 1 1 57 57 GLY H H 1 . 1 1 57 57 GLY N N 15 0.01768306706400 0.0330291466515 487 487 . . . . . . . . 17513 1 42 . 1 1 46 46 GLU H H 1 . 1 1 46 46 GLU N N 15 0.04763729683400 0.0263123753942 487 487 . . . . . . . . 17513 1 43 . 1 1 14 14 ILE H H 1 . 1 1 14 14 ILE N N 15 0.10333219288000 0.0252332562778 487 487 . . . . . . . . 17513 1 44 . 1 1 30 30 GLU H H 1 . 1 1 30 30 GLU N N 15 -0.01908449015370 0.0394819438850 487 487 . . . . . . . . 17513 1 45 . 1 1 25 25 ALA H H 1 . 1 1 25 25 ALA N N 15 -0.06015499114640 0.0369081160971 487 487 . . . . . . . . 17513 1 46 . 1 1 53 53 GLU H H 1 . 1 1 53 53 GLU N N 15 -0.00196169018408 0.0359249124454 487 487 . . . . . . . . 17513 1 47 . 1 1 39 39 ASP H H 1 . 1 1 39 39 ASP N N 15 -0.10004948464600 0.0225627927301 487 487 . . . . . . . . 17513 1 48 . 1 1 9 9 GLU H H 1 . 1 1 9 9 GLU N N 15 0.21053126586100 0.0320605193976 487 487 . . . . . . . . 17513 1 49 . 1 1 52 52 THR H H 1 . 1 1 52 52 THR N N 15 -0.03183451611270 0.0473905269594 487 487 . . . . . . . . 17513 1 50 . 1 1 70 70 ASP H H 1 . 1 1 70 70 ASP N N 15 0.14737154890800 0.0266242982247 487 487 . . . . . . . . 17513 1 51 . 1 1 40 40 VAL H H 1 . 1 1 40 40 VAL N N 15 0.00551087620242 0.0180180003272 487 487 . . . . . . . . 17513 1 52 . 1 1 51 51 ILE H H 1 . 1 1 51 51 ILE N N 15 0.09787342922210 0.0400926891248 487 487 . . . . . . . . 17513 1 53 . 1 1 91 91 PHE H H 1 . 1 1 91 91 PHE N N 15 -0.14526160140500 0.0335359383291 487 487 . . . . . . . . 17513 1 54 . 1 1 22 22 PHE H H 1 . 1 1 22 22 PHE N N 15 0.16229736593900 0.0330982537765 487 487 . . . . . . . . 17513 1 55 . 1 1 58 58 THR H H 1 . 1 1 58 58 THR N N 15 0.21821932160500 0.0321425639172 487 487 . . . . . . . . 17513 1 56 . 1 1 13 13 SER H H 1 . 1 1 13 13 SER N N 15 0.02023353605240 0.0385835234483 487 487 . . . . . . . . 17513 1 57 . 1 1 74 74 GLY H H 1 . 1 1 74 74 GLY N N 15 0.05207427237640 0.0317071674086 487 487 . . . . . . . . 17513 1 58 . 1 1 60 60 LEU H H 1 . 1 1 60 60 LEU N N 15 0.18962604619400 0.0292570574885 487 487 . . . . . . . . 17513 1 59 . 1 1 20 20 ALA H H 1 . 1 1 20 20 ALA N N 15 0.20318988750800 0.0316452916230 487 487 . . . . . . . . 17513 1 60 . 1 1 71 71 SER H H 1 . 1 1 71 71 SER N N 15 0.06111057522920 0.0247552143197 487 487 . . . . . . . . 17513 1 61 . 1 1 12 12 ASN H H 1 . 1 1 12 12 ASN N N 15 0.09218416550360 0.0391992280315 487 487 . . . . . . . . 17513 1 62 . 1 1 65 65 SER H H 1 . 1 1 65 65 SER N N 15 0.19157791341800 0.0356694487849 487 487 . . . . . . . . 17513 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_T2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2 _Heteronucl_T2_list.Entry_ID 17513 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $Normal _Heteronucl_T2_list.Temp_calibration_method unknown _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type SQ _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 2 '2D 1H-15N HSQC/HMQC' . . . 17513 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 9 9 GLU N N 15 4.200 0.0914 . . . . 9 GLU N 17513 1 2 . 1 1 10 10 LEU N N 15 4.301 0.0626 . . . . 10 LEU N 17513 1 3 . 1 1 12 12 ASN N N 15 4.570 0.1270 . . . . 12 ASN N 17513 1 4 . 1 1 13 13 SER N N 15 4.820 0.1280 . . . . 13 SER N 17513 1 5 . 1 1 14 14 ILE N N 15 5.138 0.0708 . . . . 14 ILE N 17513 1 6 . 1 1 15 15 SER N N 15 7.343 0.1650 . . . . 15 SER N 17513 1 7 . 1 1 19 19 GLU N N 15 5.531 0.1020 . . . . 19 GLU N 17513 1 8 . 1 1 20 20 ALA N N 15 7.492 0.1160 . . . . 20 ALA N 17513 1 9 . 1 1 22 22 PHE N N 15 5.885 0.0933 . . . . 22 PHE N 17513 1 10 . 1 1 23 23 VAL N N 15 7.181 0.1300 . . . . 23 VAL N 17513 1 11 . 1 1 24 24 GLN N N 15 9.243 0.2020 . . . . 24 GLN N 17513 1 12 . 1 1 26 26 ALA N N 15 6.548 0.1060 . . . . 26 ALA N 17513 1 13 . 1 1 27 27 LYS N N 15 6.329 0.1050 . . . . 27 LYS N 17513 1 14 . 1 1 29 29 ILE N N 15 5.885 0.0994 . . . . 29 ILE N 17513 1 15 . 1 1 30 30 GLU N N 15 6.893 0.1280 . . . . 30 GLU N 17513 1 16 . 1 1 32 32 GLU N N 15 6.014 0.0624 . . . . 32 GLU N 17513 1 17 . 1 1 33 33 ASN N N 15 4.698 0.0887 . . . . 33 ASN N 17513 1 18 . 1 1 35 35 ALA N N 15 4.293 0.0706 . . . . 35 ALA N 17513 1 19 . 1 1 36 36 ALA N N 15 3.671 0.0588 . . . . 36 ALA N 17513 1 20 . 1 1 37 37 THR N N 15 3.684 0.0649 . . . . 37 THR N 17513 1 21 . 1 1 39 39 ASP N N 15 3.802 0.0486 . . . . 39 ASP N 17513 1 22 . 1 1 42 42 ASP N N 15 4.973 0.0461 . . . . 42 ASP N 17513 1 23 . 1 1 43 43 VAL N N 15 4.477 0.0599 . . . . 43 VAL N 17513 1 24 . 1 1 44 44 ALA N N 15 5.419 0.0827 . . . . 44 ALA N 17513 1 25 . 1 1 45 45 LEU N N 15 3.916 0.1020 . . . . 45 LEU N 17513 1 26 . 1 1 46 46 GLU N N 15 5.819 0.0700 . . . . 46 GLU N 17513 1 27 . 1 1 48 48 PHE N N 15 6.701 0.1560 . . . . 48 PHE N 17513 1 28 . 1 1 49 49 VAL N N 15 7.679 0.1690 . . . . 49 VAL N 17513 1 29 . 1 1 50 50 LYS N N 15 6.721 0.0610 . . . . 50 LYS N 17513 1 30 . 1 1 53 53 GLU N N 15 7.267 0.1330 . . . . 53 GLU N 17513 1 31 . 1 1 54 54 HIS N N 15 5.848 0.1490 . . . . 54 HIS N 17513 1 32 . 1 1 56 56 ASP N N 15 5.739 0.1240 . . . . 56 ASP N 17513 1 33 . 1 1 57 57 GLY N N 15 4.651 0.1080 . . . . 57 GLY N 17513 1 34 . 1 1 58 58 THR N N 15 5.243 0.1000 . . . . 58 THR N 17513 1 35 . 1 1 59 59 ASP N N 15 5.357 0.0767 . . . . 59 ASP N 17513 1 36 . 1 1 60 60 LEU N N 15 5.386 0.0830 . . . . 60 LEU N 17513 1 37 . 1 1 61 61 ILE N N 15 6.121 0.1190 . . . . 61 ILE N 17513 1 38 . 1 1 62 62 TYR N N 15 6.672 0.1070 . . . . 62 TYR N 17513 1 39 . 1 1 65 65 SER N N 15 5.615 0.1300 . . . . 65 SER N 17513 1 40 . 1 1 66 66 ASP N N 15 6.514 0.1560 . . . . 66 ASP N 17513 1 41 . 1 1 67 67 ASN N N 15 4.951 0.0971 . . . . 67 ASN N 17513 1 42 . 1 1 68 68 ARG N N 15 5.080 0.1030 . . . . 68 ARG N 17513 1 43 . 1 1 69 69 ASP N N 15 4.996 0.0799 . . . . 69 ASP N 17513 1 44 . 1 1 71 71 SER N N 15 4.008 0.0667 . . . . 71 SER N 17513 1 45 . 1 1 73 73 GLU N N 15 7.161 0.1690 . . . . 73 GLU N 17513 1 46 . 1 1 74 74 GLY N N 15 4.595 0.0986 . . . . 74 GLY N 17513 1 47 . 1 1 75 75 ILE N N 15 6.269 0.1510 . . . . 75 ILE N 17513 1 48 . 1 1 76 76 VAL N N 15 10.72 0.3320 . . . . 76 VAL N 17513 1 49 . 1 1 81 81 GLU N N 15 10.08 0.3810 . . . . 81 GLU N 17513 1 50 . 1 1 82 82 TRP N N 15 6.307 0.0748 . . . . 82 TRP N 17513 1 51 . 1 1 83 83 ARG N N 15 8.990 0.3980 . . . . 83 ARG N 17513 1 52 . 1 1 84 84 ALA N N 15 7.931 0.2470 . . . . 84 ALA N 17513 1 53 . 1 1 86 86 ASN N N 15 6.205 0.1060 . . . . 86 ASN N 17513 1 54 . 1 1 87 87 GLY N N 15 4.168 0.1700 . . . . 87 GLY N 17513 1 55 . 1 1 88 88 LYS N N 15 5.118 0.1020 . . . . 88 LYS N 17513 1 56 . 1 1 90 90 GLY N N 15 3.695 0.1260 . . . . 90 GLY N 17513 1 57 . 1 1 91 91 PHE N N 15 3.861 0.0792 . . . . 91 PHE N 17513 1 58 . 1 1 92 92 LYS N N 15 3.471 0.0804 . . . . 92 LYS N 17513 1 59 . 1 1 93 93 GLN N N 15 3.033 0.0782 . . . . 93 GLN N 17513 1 60 . 1 1 94 94 GLY N N 15 1.542 0.0308 . . . . 94 GLY N 17513 1 stop_ save_