data_15931 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15931 _Entry.Title ; Deletions in a surface loop divert the folding of a protein domain into a metastable dimeric form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-08-27 _Entry.Accession_date 2008-08-27 _Entry.Last_release_date 2009-09-03 _Entry.Original_release_date 2009-09-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Katherine Stott . M. . 15931 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 . 'not applicable' 'not applicable' . 15931 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Misfolded dimer' . 15931 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15931 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 72 15931 '1H chemical shifts' 495 15931 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2009-09-03 2008-08-27 original author . 15931 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K7V 'BMRB Entry Tracking System' 15931 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15931 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19679089 _Citation.Full_citation . _Citation.Title 'A surface loop directs conformational switching of a lipoyl domain between a folded and a novel misfolded structure' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 8 _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 1117 _Citation.Page_last 1127 _Citation.Year 2009 _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 Katherine Stott . M. . 15931 1 2 Adlina Yusof . M. . 15931 1 3 Richard Perham . N. . 15931 1 4 Dafydd Jones . D. . 15931 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15931 _Assembly.ID 1 _Assembly.Name 'E2plipD4 dimer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'E2plipD4, chain 1' 1 $E2plipD4 A . yes native no no . . . 15931 1 2 'E2plipD4, chain 2' 1 $E2plipD4 B . yes native no no . . . 15931 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1QJO . . 'solution NMR' . 'wild type' monomeric 15931 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_E2plipD4 _Entity.Sf_category entity _Entity.Sf_framecode E2plipD4 _Entity.Entry_ID 15931 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name E2plipD4 _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 ; MVKEVNVPDIVEVTEVMVKV GDKVAAEQSLITVEGDKASM EVPAPFAGVVKELKVNVGDK VKTGSLIMIFEVEGAAPAAA PAKQE ; _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 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2K7V . "Deletions In A Surface Loop Divert The Folding Of A Protein Domain Into A Metastable Dimeric Form" . . . . . 100.00 85 100.00 100.00 2.12e-48 . . . . 15931 1 2 no EMBL CSG13687 . "dihydrolipoamide acetyltransferase [Shigella sonnei]" . . . . . 81.18 406 100.00 100.00 1.29e-34 . . . . 15931 1 3 no EMBL CSG39424 . "dihydrolipoamide acetyltransferase [Shigella sonnei]" . . . . . 77.65 403 98.48 100.00 2.80e-32 . . . . 15931 1 4 no GB EFI22553 . "dihydrolipoamide acetyltransferase [Escherichia coli FVEC1302]" . . . . . 85.88 410 98.63 100.00 1.50e-36 . . . . 15931 1 5 no GB EGB41640 . "2-oxoacid dehydrogenase acyltransferase [Escherichia coli H120]" . . . . . 87.06 411 100.00 100.00 1.28e-37 . . . . 15931 1 6 no GB EGI23519 . "dihydrolipoyllysine-residue acetyltransferase E2 component of pyruvate dehydrogenase complex, partial [Escherichia coli M718]" . . . . . 90.59 416 98.70 98.70 2.05e-38 . . . . 15931 1 7 no GB EGI24249 . "dihydrolipoyllysine-residue acetyltransferase E2 component of pyruvate dehydrogenase complex [Escherichia coli TA206]" . . . . . 80.00 405 97.06 98.53 1.60e-32 . . . . 15931 1 8 no GB EGI43488 . "dihydrolipoyllysine-residue acetyltransferase E2 component of pyruvate dehydrogenase complex [Escherichia coli H591]" . . . . . 88.24 425 98.67 100.00 7.25e-38 . . . . 15931 1 9 no REF WP_000374927 . "hypothetical protein, partial [Escherichia coli]" . . . . . 87.06 411 100.00 100.00 1.28e-37 . . . . 15931 1 10 no REF WP_032230881 . "pyruvate dehydrogenase, partial [Escherichia coli]" . . . . . 88.24 412 100.00 100.00 4.76e-38 . . . . 15931 1 11 no REF WP_050541395 . "pyruvate dehydrogenase, partial [Escherichia coli]" . . . . . 88.24 433 98.67 100.00 9.65e-38 . . . . 15931 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 . 15931 1 2 . VAL . 15931 1 3 . LYS . 15931 1 4 . GLU . 15931 1 5 . VAL . 15931 1 6 . ASN . 15931 1 7 . VAL . 15931 1 8 . PRO . 15931 1 9 . ASP . 15931 1 10 . ILE . 15931 1 11 . VAL . 15931 1 12 . GLU . 15931 1 13 . VAL . 15931 1 14 . THR . 15931 1 15 . GLU . 15931 1 16 . VAL . 15931 1 17 . MET . 15931 1 18 . VAL . 15931 1 19 . LYS . 15931 1 20 . VAL . 15931 1 21 . GLY . 15931 1 22 . ASP . 15931 1 23 . LYS . 15931 1 24 . VAL . 15931 1 25 . ALA . 15931 1 26 . ALA . 15931 1 27 . GLU . 15931 1 28 . GLN . 15931 1 29 . SER . 15931 1 30 . LEU . 15931 1 31 . ILE . 15931 1 32 . THR . 15931 1 33 . VAL . 15931 1 34 . GLU . 15931 1 35 . GLY . 15931 1 36 . ASP . 15931 1 37 . LYS . 15931 1 38 . ALA . 15931 1 39 . SER . 15931 1 40 . MET . 15931 1 41 . GLU . 15931 1 42 . VAL . 15931 1 43 . PRO . 15931 1 44 . ALA . 15931 1 45 . PRO . 15931 1 46 . PHE . 15931 1 47 . ALA . 15931 1 48 . GLY . 15931 1 49 . VAL . 15931 1 50 . VAL . 15931 1 51 . LYS . 15931 1 52 . GLU . 15931 1 53 . LEU . 15931 1 54 . LYS . 15931 1 55 . VAL . 15931 1 56 . ASN . 15931 1 57 . VAL . 15931 1 58 . GLY . 15931 1 59 . ASP . 15931 1 60 . LYS . 15931 1 61 . VAL . 15931 1 62 . LYS . 15931 1 63 . THR . 15931 1 64 . GLY . 15931 1 65 . SER . 15931 1 66 . LEU . 15931 1 67 . ILE . 15931 1 68 . MET . 15931 1 69 . ILE . 15931 1 70 . PHE . 15931 1 71 . GLU . 15931 1 72 . VAL . 15931 1 73 . GLU . 15931 1 74 . GLY . 15931 1 75 . ALA . 15931 1 76 . ALA . 15931 1 77 . PRO . 15931 1 78 . ALA . 15931 1 79 . ALA . 15931 1 80 . ALA . 15931 1 81 . PRO . 15931 1 82 . ALA . 15931 1 83 . LYS . 15931 1 84 . GLN . 15931 1 85 . GLU . 15931 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 15931 1 . VAL 2 2 15931 1 . LYS 3 3 15931 1 . GLU 4 4 15931 1 . VAL 5 5 15931 1 . ASN 6 6 15931 1 . VAL 7 7 15931 1 . PRO 8 8 15931 1 . ASP 9 9 15931 1 . ILE 10 10 15931 1 . VAL 11 11 15931 1 . GLU 12 12 15931 1 . VAL 13 13 15931 1 . THR 14 14 15931 1 . GLU 15 15 15931 1 . VAL 16 16 15931 1 . MET 17 17 15931 1 . VAL 18 18 15931 1 . LYS 19 19 15931 1 . VAL 20 20 15931 1 . GLY 21 21 15931 1 . ASP 22 22 15931 1 . LYS 23 23 15931 1 . VAL 24 24 15931 1 . ALA 25 25 15931 1 . ALA 26 26 15931 1 . GLU 27 27 15931 1 . GLN 28 28 15931 1 . SER 29 29 15931 1 . LEU 30 30 15931 1 . ILE 31 31 15931 1 . THR 32 32 15931 1 . VAL 33 33 15931 1 . GLU 34 34 15931 1 . GLY 35 35 15931 1 . ASP 36 36 15931 1 . LYS 37 37 15931 1 . ALA 38 38 15931 1 . SER 39 39 15931 1 . MET 40 40 15931 1 . GLU 41 41 15931 1 . VAL 42 42 15931 1 . PRO 43 43 15931 1 . ALA 44 44 15931 1 . PRO 45 45 15931 1 . PHE 46 46 15931 1 . ALA 47 47 15931 1 . GLY 48 48 15931 1 . VAL 49 49 15931 1 . VAL 50 50 15931 1 . LYS 51 51 15931 1 . GLU 52 52 15931 1 . LEU 53 53 15931 1 . LYS 54 54 15931 1 . VAL 55 55 15931 1 . ASN 56 56 15931 1 . VAL 57 57 15931 1 . GLY 58 58 15931 1 . ASP 59 59 15931 1 . LYS 60 60 15931 1 . VAL 61 61 15931 1 . LYS 62 62 15931 1 . THR 63 63 15931 1 . GLY 64 64 15931 1 . SER 65 65 15931 1 . LEU 66 66 15931 1 . ILE 67 67 15931 1 . MET 68 68 15931 1 . ILE 69 69 15931 1 . PHE 70 70 15931 1 . GLU 71 71 15931 1 . VAL 72 72 15931 1 . GLU 73 73 15931 1 . GLY 74 74 15931 1 . ALA 75 75 15931 1 . ALA 76 76 15931 1 . PRO 77 77 15931 1 . ALA 78 78 15931 1 . ALA 79 79 15931 1 . ALA 80 80 15931 1 . PRO 81 81 15931 1 . ALA 82 82 15931 1 . LYS 83 83 15931 1 . GLN 84 84 15931 1 . GLU 85 85 15931 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 15931 _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 $E2plipD4 . 562 organism . 'Escherichia coli' E.coli . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 15931 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 15931 _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 $E2plipD4 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET11c . . . . . . 15931 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15931 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 E2plipD4 [U-15N] . . 1 $E2plipD4 . . 1 . . mM . . . . 15931 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15931 1 3 TSP 'natural abundance' . . . . . . 40 . . uM . . . . 15931 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15931 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15931 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15931 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 15931 1 pH 6.0 . pH 15931 1 pressure 1 . atm 15931 1 temperature 298 . K 15931 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15931 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15931 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15931 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15931 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15931 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 15931 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 15931 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15931 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15931 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15931 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15931 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15931 1 6 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15931 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 15931 _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 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 15931 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 0.0101329118 . . . . . . . . . 15931 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15931 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15931 1 2 '2D 1H-1H NOESY' . . . 15931 1 3 '3D 1H-15N NOESY' . . . 15931 1 4 '3D 1H-15N TOCSY' . . . 15931 1 5 '2D 1H-1H TOCSY' . . . 15931 1 6 '2D DQF-COSY' . . . 15931 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 GLU H H 1 8.653 0.004 . 1 . . . . 4 GLU H . 15931 1 2 . 1 1 4 4 GLU HA H 1 4.327 0.007 . 1 . . . . 4 GLU HA . 15931 1 3 . 1 1 4 4 GLU HB2 H 1 1.968 0.002 . 1 . . . . 4 GLU HB2 . 15931 1 4 . 1 1 4 4 GLU HB3 H 1 1.968 0.002 . 1 . . . . 4 GLU HB3 . 15931 1 5 . 1 1 4 4 GLU HG2 H 1 2.289 0.002 . 1 . . . . 4 GLU HG2 . 15931 1 6 . 1 1 4 4 GLU HG3 H 1 2.289 0.002 . 1 . . . . 4 GLU HG3 . 15931 1 7 . 1 1 4 4 GLU N N 15 123.651 0.011 . 1 . . . . 4 GLU N . 15931 1 8 . 1 1 5 5 VAL H H 1 8.248 0.003 . 1 . . . . 5 VAL H . 15931 1 9 . 1 1 5 5 VAL HA H 1 4.140 0.002 . 1 . . . . 5 VAL HA . 15931 1 10 . 1 1 5 5 VAL HB H 1 2.078 0.007 . 1 . . . . 5 VAL HB . 15931 1 11 . 1 1 5 5 VAL HG11 H 1 0.942 0.003 . 1 . . . . 5 VAL HG11 . 15931 1 12 . 1 1 5 5 VAL HG12 H 1 0.942 0.003 . 1 . . . . 5 VAL HG12 . 15931 1 13 . 1 1 5 5 VAL HG13 H 1 0.942 0.003 . 1 . . . . 5 VAL HG13 . 15931 1 14 . 1 1 5 5 VAL HG21 H 1 0.942 0.003 . 1 . . . . 5 VAL HG21 . 15931 1 15 . 1 1 5 5 VAL HG22 H 1 0.942 0.003 . 1 . . . . 5 VAL HG22 . 15931 1 16 . 1 1 5 5 VAL HG23 H 1 0.942 0.003 . 1 . . . . 5 VAL HG23 . 15931 1 17 . 1 1 5 5 VAL N N 15 120.477 0.054 . 1 . . . . 5 VAL N . 15931 1 18 . 1 1 6 6 ASN H H 1 8.569 0.003 . 1 . . . . 6 ASN H . 15931 1 19 . 1 1 6 6 ASN HA H 1 4.757 0.017 . 1 . . . . 6 ASN HA . 15931 1 20 . 1 1 6 6 ASN HB2 H 1 2.743 0.005 . 2 . . . . 6 ASN HB2 . 15931 1 21 . 1 1 6 6 ASN HB3 H 1 2.812 0.002 . 2 . . . . 6 ASN HB3 . 15931 1 22 . 1 1 6 6 ASN N N 15 121.940 0.014 . 1 . . . . 6 ASN N . 15931 1 23 . 1 1 7 7 VAL H H 1 8.105 0.005 . 1 . . . . 7 VAL H . 15931 1 24 . 1 1 7 7 VAL HA H 1 4.449 0.002 . 1 . . . . 7 VAL HA . 15931 1 25 . 1 1 7 7 VAL HB H 1 2.107 0.002 . 1 . . . . 7 VAL HB . 15931 1 26 . 1 1 7 7 VAL HG11 H 1 0.940 0.002 . 1 . . . . 7 VAL HG11 . 15931 1 27 . 1 1 7 7 VAL HG12 H 1 0.940 0.002 . 1 . . . . 7 VAL HG12 . 15931 1 28 . 1 1 7 7 VAL HG13 H 1 0.940 0.002 . 1 . . . . 7 VAL HG13 . 15931 1 29 . 1 1 7 7 VAL HG21 H 1 0.968 0.026 . 1 . . . . 7 VAL HG21 . 15931 1 30 . 1 1 7 7 VAL HG22 H 1 0.968 0.026 . 1 . . . . 7 VAL HG22 . 15931 1 31 . 1 1 7 7 VAL HG23 H 1 0.968 0.026 . 1 . . . . 7 VAL HG23 . 15931 1 32 . 1 1 7 7 VAL N N 15 121.599 0.025 . 1 . . . . 7 VAL N . 15931 1 33 . 1 1 8 8 PRO HD2 H 1 3.847 0.002 . 1 . . . . 8 PRO HD2 . 15931 1 34 . 1 1 9 9 ASP H H 1 8.358 0.003 . 1 . . . . 9 ASP H . 15931 1 35 . 1 1 9 9 ASP HA H 1 4.568 0.002 . 1 . . . . 9 ASP HA . 15931 1 36 . 1 1 9 9 ASP HB2 H 1 2.598 0.002 . 2 . . . . 9 ASP HB2 . 15931 1 37 . 1 1 9 9 ASP HB3 H 1 2.671 0.005 . 2 . . . . 9 ASP HB3 . 15931 1 38 . 1 1 9 9 ASP N N 15 120.191 0.025 . 1 . . . . 9 ASP N . 15931 1 39 . 1 1 10 10 ILE H H 1 8.069 0.005 . 1 . . . . 10 ILE H . 15931 1 40 . 1 1 10 10 ILE HA H 1 4.197 0.002 . 1 . . . . 10 ILE HA . 15931 1 41 . 1 1 10 10 ILE HB H 1 1.866 0.002 . 1 . . . . 10 ILE HB . 15931 1 42 . 1 1 10 10 ILE HD11 H 1 0.892 0.001 . 1 . . . . 10 ILE HD11 . 15931 1 43 . 1 1 10 10 ILE HD12 H 1 0.892 0.001 . 1 . . . . 10 ILE HD12 . 15931 1 44 . 1 1 10 10 ILE HD13 H 1 0.892 0.001 . 1 . . . . 10 ILE HD13 . 15931 1 45 . 1 1 10 10 ILE HG12 H 1 1.477 0.002 . 1 . . . . 10 ILE HG12 . 15931 1 46 . 1 1 10 10 ILE HG13 H 1 1.477 0.002 . 1 . . . . 10 ILE HG13 . 15931 1 47 . 1 1 10 10 ILE HG21 H 1 1.186 0.002 . 1 . . . . 10 ILE HG21 . 15931 1 48 . 1 1 10 10 ILE HG22 H 1 1.186 0.002 . 1 . . . . 10 ILE HG22 . 15931 1 49 . 1 1 10 10 ILE HG23 H 1 1.186 0.002 . 1 . . . . 10 ILE HG23 . 15931 1 50 . 1 1 10 10 ILE N N 15 120.596 0.016 . 1 . . . . 10 ILE N . 15931 1 51 . 1 1 11 11 VAL HA H 1 4.122 0.002 . 1 . . . . 11 VAL HA . 15931 1 52 . 1 1 11 11 VAL HB H 1 2.051 0.002 . 1 . . . . 11 VAL HB . 15931 1 53 . 1 1 11 11 VAL HG11 H 1 0.931 0.006 . 1 . . . . 11 VAL HG11 . 15931 1 54 . 1 1 11 11 VAL HG12 H 1 0.931 0.006 . 1 . . . . 11 VAL HG12 . 15931 1 55 . 1 1 11 11 VAL HG13 H 1 0.931 0.006 . 1 . . . . 11 VAL HG13 . 15931 1 56 . 1 1 11 11 VAL HG21 H 1 0.931 0.006 . 1 . . . . 11 VAL HG21 . 15931 1 57 . 1 1 11 11 VAL HG22 H 1 0.931 0.006 . 1 . . . . 11 VAL HG22 . 15931 1 58 . 1 1 11 11 VAL HG23 H 1 0.931 0.006 . 1 . . . . 11 VAL HG23 . 15931 1 59 . 1 1 11 11 VAL N N 15 124.719 0.042 . 1 . . . . 11 VAL N . 15931 1 60 . 1 1 12 12 GLU H H 1 8.488 0.004 . 1 . . . . 12 GLU H . 15931 1 61 . 1 1 12 12 GLU HA H 1 4.343 0.004 . 1 . . . . 12 GLU HA . 15931 1 62 . 1 1 12 12 GLU HB2 H 1 1.965 0.002 . 1 . . . . 12 GLU HB2 . 15931 1 63 . 1 1 12 12 GLU HB3 H 1 1.965 0.002 . 1 . . . . 12 GLU HB3 . 15931 1 64 . 1 1 12 12 GLU HG2 H 1 2.239 0.002 . 1 . . . . 12 GLU HG2 . 15931 1 65 . 1 1 12 12 GLU HG3 H 1 2.239 0.002 . 1 . . . . 12 GLU HG3 . 15931 1 66 . 1 1 12 12 GLU N N 15 125.293 0.051 . 1 . . . . 12 GLU N . 15931 1 67 . 1 1 13 13 VAL H H 1 8.341 0.005 . 1 . . . . 13 VAL H . 15931 1 68 . 1 1 13 13 VAL HA H 1 4.198 0.003 . 1 . . . . 13 VAL HA . 15931 1 69 . 1 1 13 13 VAL HB H 1 2.098 0.014 . 1 . . . . 13 VAL HB . 15931 1 70 . 1 1 13 13 VAL HG11 H 1 0.961 0.006 . 1 . . . . 13 VAL HG11 . 15931 1 71 . 1 1 13 13 VAL HG12 H 1 0.961 0.006 . 1 . . . . 13 VAL HG12 . 15931 1 72 . 1 1 13 13 VAL HG13 H 1 0.961 0.006 . 1 . . . . 13 VAL HG13 . 15931 1 73 . 1 1 13 13 VAL HG21 H 1 0.961 0.006 . 1 . . . . 13 VAL HG21 . 15931 1 74 . 1 1 13 13 VAL HG22 H 1 0.961 0.006 . 1 . . . . 13 VAL HG22 . 15931 1 75 . 1 1 13 13 VAL HG23 H 1 0.961 0.006 . 1 . . . . 13 VAL HG23 . 15931 1 76 . 1 1 13 13 VAL N N 15 122.136 0.049 . 1 . . . . 13 VAL N . 15931 1 77 . 1 1 14 14 THR H H 1 8.253 0.004 . 1 . . . . 14 THR H . 15931 1 78 . 1 1 14 14 THR HA H 1 4.370 0.001 . 1 . . . . 14 THR HA . 15931 1 79 . 1 1 14 14 THR HB H 1 4.205 0.005 . 1 . . . . 14 THR HB . 15931 1 80 . 1 1 14 14 THR HG21 H 1 1.214 0.007 . 1 . . . . 14 THR HG21 . 15931 1 81 . 1 1 14 14 THR HG22 H 1 1.214 0.007 . 1 . . . . 14 THR HG22 . 15931 1 82 . 1 1 14 14 THR HG23 H 1 1.214 0.007 . 1 . . . . 14 THR HG23 . 15931 1 83 . 1 1 14 14 THR N N 15 118.197 0.053 . 1 . . . . 14 THR N . 15931 1 84 . 1 1 15 15 GLU H H 1 8.418 0.004 . 1 . . . . 15 GLU H . 15931 1 85 . 1 1 15 15 GLU HA H 1 4.336 0.002 . 1 . . . . 15 GLU HA . 15931 1 86 . 1 1 15 15 GLU HB2 H 1 1.988 0.002 . 1 . . . . 15 GLU HB2 . 15931 1 87 . 1 1 15 15 GLU HB3 H 1 1.988 0.002 . 1 . . . . 15 GLU HB3 . 15931 1 88 . 1 1 15 15 GLU HG2 H 1 2.255 0.002 . 1 . . . . 15 GLU HG2 . 15931 1 89 . 1 1 15 15 GLU HG3 H 1 2.255 0.002 . 1 . . . . 15 GLU HG3 . 15931 1 90 . 1 1 15 15 GLU N N 15 123.422 0.016 . 1 . . . . 15 GLU N . 15931 1 91 . 1 1 16 16 VAL H H 1 8.199 0.005 . 1 . . . . 16 VAL H . 15931 1 92 . 1 1 16 16 VAL HA H 1 4.079 0.004 . 1 . . . . 16 VAL HA . 15931 1 93 . 1 1 16 16 VAL HB H 1 2.071 0.002 . 1 . . . . 16 VAL HB . 15931 1 94 . 1 1 16 16 VAL HG11 H 1 0.952 0.007 . 1 . . . . 16 VAL HG11 . 15931 1 95 . 1 1 16 16 VAL HG12 H 1 0.952 0.007 . 1 . . . . 16 VAL HG12 . 15931 1 96 . 1 1 16 16 VAL HG13 H 1 0.952 0.007 . 1 . . . . 16 VAL HG13 . 15931 1 97 . 1 1 16 16 VAL HG21 H 1 0.952 0.007 . 1 . . . . 16 VAL HG21 . 15931 1 98 . 1 1 16 16 VAL HG22 H 1 0.952 0.007 . 1 . . . . 16 VAL HG22 . 15931 1 99 . 1 1 16 16 VAL HG23 H 1 0.952 0.007 . 1 . . . . 16 VAL HG23 . 15931 1 100 . 1 1 16 16 VAL N N 15 121.212 0.046 . 1 . . . . 16 VAL N . 15931 1 101 . 1 1 17 17 MET H H 1 8.406 0.004 . 1 . . . . 17 MET H . 15931 1 102 . 1 1 17 17 MET HA H 1 4.519 0.003 . 1 . . . . 17 MET HA . 15931 1 103 . 1 1 17 17 MET HB2 H 1 2.047 0.002 . 1 . . . . 17 MET HB2 . 15931 1 104 . 1 1 17 17 MET HB3 H 1 2.047 0.002 . 1 . . . . 17 MET HB3 . 15931 1 105 . 1 1 17 17 MET HG2 H 1 2.575 0.002 . 1 . . . . 17 MET HG2 . 15931 1 106 . 1 1 17 17 MET HG3 H 1 2.575 0.002 . 1 . . . . 17 MET HG3 . 15931 1 107 . 1 1 17 17 MET N N 15 124.123 0.050 . 1 . . . . 17 MET N . 15931 1 108 . 1 1 18 18 VAL H H 1 8.172 0.004 . 1 . . . . 18 VAL H . 15931 1 109 . 1 1 18 18 VAL HA H 1 4.091 0.001 . 1 . . . . 18 VAL HA . 15931 1 110 . 1 1 18 18 VAL HB H 1 2.050 0.002 . 1 . . . . 18 VAL HB . 15931 1 111 . 1 1 18 18 VAL HG11 H 1 0.937 0.004 . 1 . . . . 18 VAL HG11 . 15931 1 112 . 1 1 18 18 VAL HG12 H 1 0.937 0.004 . 1 . . . . 18 VAL HG12 . 15931 1 113 . 1 1 18 18 VAL HG13 H 1 0.937 0.004 . 1 . . . . 18 VAL HG13 . 15931 1 114 . 1 1 18 18 VAL HG21 H 1 0.937 0.004 . 1 . . . . 18 VAL HG21 . 15931 1 115 . 1 1 18 18 VAL HG22 H 1 0.937 0.004 . 1 . . . . 18 VAL HG22 . 15931 1 116 . 1 1 18 18 VAL HG23 H 1 0.937 0.004 . 1 . . . . 18 VAL HG23 . 15931 1 117 . 1 1 18 18 VAL N N 15 122.154 0.052 . 1 . . . . 18 VAL N . 15931 1 118 . 1 1 19 19 LYS H H 1 8.454 0.004 . 1 . . . . 19 LYS H . 15931 1 119 . 1 1 19 19 LYS HA H 1 4.412 0.001 . 1 . . . . 19 LYS HA . 15931 1 120 . 1 1 19 19 LYS HB2 H 1 1.781 0.002 . 1 . . . . 19 LYS HB2 . 15931 1 121 . 1 1 19 19 LYS HB3 H 1 1.781 0.002 . 1 . . . . 19 LYS HB3 . 15931 1 122 . 1 1 19 19 LYS HG2 H 1 1.425 0.002 . 1 . . . . 19 LYS HG2 . 15931 1 123 . 1 1 19 19 LYS HG3 H 1 1.425 0.002 . 1 . . . . 19 LYS HG3 . 15931 1 124 . 1 1 19 19 LYS N N 15 125.694 0.016 . 1 . . . . 19 LYS N . 15931 1 125 . 1 1 20 20 VAL H H 1 8.293 0.005 . 1 . . . . 20 VAL H . 15931 1 126 . 1 1 20 20 VAL HA H 1 4.105 0.006 . 1 . . . . 20 VAL HA . 15931 1 127 . 1 1 20 20 VAL HB H 1 2.084 0.008 . 1 . . . . 20 VAL HB . 15931 1 128 . 1 1 20 20 VAL HG11 H 1 0.977 0.005 . 1 . . . . 20 VAL HG11 . 15931 1 129 . 1 1 20 20 VAL HG12 H 1 0.977 0.005 . 1 . . . . 20 VAL HG12 . 15931 1 130 . 1 1 20 20 VAL HG13 H 1 0.977 0.005 . 1 . . . . 20 VAL HG13 . 15931 1 131 . 1 1 20 20 VAL HG21 H 1 0.977 0.005 . 1 . . . . 20 VAL HG21 . 15931 1 132 . 1 1 20 20 VAL HG22 H 1 0.977 0.005 . 1 . . . . 20 VAL HG22 . 15931 1 133 . 1 1 20 20 VAL HG23 H 1 0.977 0.005 . 1 . . . . 20 VAL HG23 . 15931 1 134 . 1 1 20 20 VAL N N 15 122.063 0.038 . 1 . . . . 20 VAL N . 15931 1 135 . 1 1 21 21 GLY H H 1 8.519 0.003 . 1 . . . . 21 GLY H . 15931 1 136 . 1 1 21 21 GLY HA2 H 1 4.019 0.052 . 1 . . . . 21 GLY HA2 . 15931 1 137 . 1 1 21 21 GLY HA3 H 1 4.019 0.052 . 1 . . . . 21 GLY HA3 . 15931 1 138 . 1 1 21 21 GLY N N 15 112.272 0.011 . 1 . . . . 21 GLY N . 15931 1 139 . 1 1 22 22 ASP H H 1 8.319 0.003 . 1 . . . . 22 ASP H . 15931 1 140 . 1 1 22 22 ASP HA H 1 4.627 0.003 . 1 . . . . 22 ASP HA . 15931 1 141 . 1 1 22 22 ASP HB2 H 1 2.674 0.002 . 1 . . . . 22 ASP HB2 . 15931 1 142 . 1 1 22 22 ASP HB3 H 1 2.674 0.002 . 1 . . . . 22 ASP HB3 . 15931 1 143 . 1 1 22 22 ASP N N 15 120.284 0.005 . 1 . . . . 22 ASP N . 15931 1 144 . 1 1 24 24 VAL H H 1 8.141 0.004 . 1 . . . . 24 VAL H . 15931 1 145 . 1 1 24 24 VAL HA H 1 4.077 0.002 . 1 . . . . 24 VAL HA . 15931 1 146 . 1 1 24 24 VAL HB H 1 2.082 0.002 . 1 . . . . 24 VAL HB . 15931 1 147 . 1 1 24 24 VAL HG11 H 1 0.952 0.003 . 1 . . . . 24 VAL HG11 . 15931 1 148 . 1 1 24 24 VAL HG12 H 1 0.952 0.003 . 1 . . . . 24 VAL HG12 . 15931 1 149 . 1 1 24 24 VAL HG13 H 1 0.952 0.003 . 1 . . . . 24 VAL HG13 . 15931 1 150 . 1 1 24 24 VAL HG21 H 1 0.952 0.003 . 1 . . . . 24 VAL HG21 . 15931 1 151 . 1 1 24 24 VAL HG22 H 1 0.952 0.003 . 1 . . . . 24 VAL HG22 . 15931 1 152 . 1 1 24 24 VAL HG23 H 1 0.952 0.003 . 1 . . . . 24 VAL HG23 . 15931 1 153 . 1 1 24 24 VAL N N 15 121.156 0.028 . 1 . . . . 24 VAL N . 15931 1 154 . 1 1 25 25 ALA H H 1 8.376 0.004 . 1 . . . . 25 ALA H . 15931 1 155 . 1 1 25 25 ALA HA H 1 4.314 0.017 . 1 . . . . 25 ALA HA . 15931 1 156 . 1 1 25 25 ALA HB1 H 1 1.413 0.004 . 1 . . . . 25 ALA HB1 . 15931 1 157 . 1 1 25 25 ALA HB2 H 1 1.413 0.004 . 1 . . . . 25 ALA HB2 . 15931 1 158 . 1 1 25 25 ALA HB3 H 1 1.413 0.004 . 1 . . . . 25 ALA HB3 . 15931 1 159 . 1 1 25 25 ALA N N 15 127.378 0.017 . 1 . . . . 25 ALA N . 15931 1 160 . 1 1 26 26 ALA H H 1 8.260 0.001 . 1 . . . . 26 ALA H . 15931 1 161 . 1 1 26 26 ALA HA H 1 4.302 0.002 . 1 . . . . 26 ALA HA . 15931 1 162 . 1 1 26 26 ALA HB1 H 1 1.391 0.002 . 1 . . . . 26 ALA HB1 . 15931 1 163 . 1 1 26 26 ALA HB2 H 1 1.391 0.002 . 1 . . . . 26 ALA HB2 . 15931 1 164 . 1 1 26 26 ALA HB3 H 1 1.391 0.002 . 1 . . . . 26 ALA HB3 . 15931 1 165 . 1 1 26 26 ALA N N 15 123.214 0.066 . 1 . . . . 26 ALA N . 15931 1 166 . 1 1 27 27 GLU H H 1 8.387 0.003 . 1 . . . . 27 GLU H . 15931 1 167 . 1 1 27 27 GLU HA H 1 4.253 0.002 . 1 . . . . 27 GLU HA . 15931 1 168 . 1 1 27 27 GLU HB2 H 1 2.018 0.002 . 1 . . . . 27 GLU HB2 . 15931 1 169 . 1 1 27 27 GLU HB3 H 1 2.018 0.002 . 1 . . . . 27 GLU HB3 . 15931 1 170 . 1 1 27 27 GLU HG2 H 1 2.300 0.002 . 1 . . . . 27 GLU HG2 . 15931 1 171 . 1 1 27 27 GLU HG3 H 1 2.300 0.002 . 1 . . . . 27 GLU HG3 . 15931 1 172 . 1 1 27 27 GLU N N 15 119.491 0.026 . 1 . . . . 27 GLU N . 15931 1 173 . 1 1 28 28 GLN H H 1 8.359 0.003 . 1 . . . . 28 GLN H . 15931 1 174 . 1 1 28 28 GLN HA H 1 4.343 0.002 . 1 . . . . 28 GLN HA . 15931 1 175 . 1 1 28 28 GLN HB2 H 1 2.040 0.002 . 2 . . . . 28 GLN HB2 . 15931 1 176 . 1 1 28 28 GLN HB3 H 1 2.135 0.002 . 2 . . . . 28 GLN HB3 . 15931 1 177 . 1 1 28 28 GLN HG2 H 1 2.398 0.002 . 1 . . . . 28 GLN HG2 . 15931 1 178 . 1 1 28 28 GLN HG3 H 1 2.398 0.002 . 1 . . . . 28 GLN HG3 . 15931 1 179 . 1 1 28 28 GLN N N 15 120.668 0.039 . 1 . . . . 28 GLN N . 15931 1 180 . 1 1 29 29 SER H H 1 8.338 0.004 . 1 . . . . 29 SER H . 15931 1 181 . 1 1 29 29 SER HA H 1 4.444 0.002 . 1 . . . . 29 SER HA . 15931 1 182 . 1 1 29 29 SER HB2 H 1 3.880 0.003 . 1 . . . . 29 SER HB2 . 15931 1 183 . 1 1 29 29 SER HB3 H 1 3.880 0.003 . 1 . . . . 29 SER HB3 . 15931 1 184 . 1 1 29 29 SER N N 15 116.599 0.021 . 1 . . . . 29 SER N . 15931 1 185 . 1 1 30 30 LEU H H 1 8.242 0.005 . 1 . . . . 30 LEU H . 15931 1 186 . 1 1 30 30 LEU HA H 1 4.407 0.001 . 1 . . . . 30 LEU HA . 15931 1 187 . 1 1 30 30 LEU HB2 H 1 1.634 0.006 . 1 . . . . 30 LEU HB2 . 15931 1 188 . 1 1 30 30 LEU HB3 H 1 1.634 0.006 . 1 . . . . 30 LEU HB3 . 15931 1 189 . 1 1 30 30 LEU HD11 H 1 0.884 0.014 . 1 . . . . 30 LEU HD11 . 15931 1 190 . 1 1 30 30 LEU HD12 H 1 0.884 0.014 . 1 . . . . 30 LEU HD12 . 15931 1 191 . 1 1 30 30 LEU HD13 H 1 0.884 0.014 . 1 . . . . 30 LEU HD13 . 15931 1 192 . 1 1 30 30 LEU HD21 H 1 0.924 0.015 . 1 . . . . 30 LEU HD21 . 15931 1 193 . 1 1 30 30 LEU HD22 H 1 0.924 0.015 . 1 . . . . 30 LEU HD22 . 15931 1 194 . 1 1 30 30 LEU HD23 H 1 0.924 0.015 . 1 . . . . 30 LEU HD23 . 15931 1 195 . 1 1 30 30 LEU N N 15 123.757 0.019 . 1 . . . . 30 LEU N . 15931 1 196 . 1 1 31 31 ILE H H 1 8.099 0.003 . 1 . . . . 31 ILE H . 15931 1 197 . 1 1 31 31 ILE HA H 1 4.264 0.001 . 1 . . . . 31 ILE HA . 15931 1 198 . 1 1 31 31 ILE HB H 1 1.880 0.002 . 1 . . . . 31 ILE HB . 15931 1 199 . 1 1 31 31 ILE HD11 H 1 0.900 0.005 . 1 . . . . 31 ILE HD11 . 15931 1 200 . 1 1 31 31 ILE HD12 H 1 0.900 0.005 . 1 . . . . 31 ILE HD12 . 15931 1 201 . 1 1 31 31 ILE HD13 H 1 0.900 0.005 . 1 . . . . 31 ILE HD13 . 15931 1 202 . 1 1 31 31 ILE HG12 H 1 1.492 0.002 . 1 . . . . 31 ILE HG12 . 15931 1 203 . 1 1 31 31 ILE HG13 H 1 1.492 0.002 . 1 . . . . 31 ILE HG13 . 15931 1 204 . 1 1 31 31 ILE HG21 H 1 1.193 0.002 . 1 . . . . 31 ILE HG21 . 15931 1 205 . 1 1 31 31 ILE HG22 H 1 1.193 0.002 . 1 . . . . 31 ILE HG22 . 15931 1 206 . 1 1 31 31 ILE HG23 H 1 1.193 0.002 . 1 . . . . 31 ILE HG23 . 15931 1 207 . 1 1 31 31 ILE N N 15 121.487 0.012 . 1 . . . . 31 ILE N . 15931 1 208 . 1 1 32 32 THR H H 1 8.295 0.004 . 1 . . . . 32 THR H . 15931 1 209 . 1 1 32 32 THR HA H 1 4.420 0.001 . 1 . . . . 32 THR HA . 15931 1 210 . 1 1 32 32 THR HB H 1 4.184 0.004 . 1 . . . . 32 THR HB . 15931 1 211 . 1 1 32 32 THR HG21 H 1 1.193 0.004 . 1 . . . . 32 THR HG21 . 15931 1 212 . 1 1 32 32 THR HG22 H 1 1.193 0.004 . 1 . . . . 32 THR HG22 . 15931 1 213 . 1 1 32 32 THR HG23 H 1 1.193 0.004 . 1 . . . . 32 THR HG23 . 15931 1 214 . 1 1 32 32 THR N N 15 119.296 0.042 . 1 . . . . 32 THR N . 15931 1 215 . 1 1 33 33 VAL H H 1 8.291 0.004 . 1 . . . . 33 VAL H . 15931 1 216 . 1 1 33 33 VAL HA H 1 4.188 0.001 . 1 . . . . 33 VAL HA . 15931 1 217 . 1 1 33 33 VAL HB H 1 2.095 0.002 . 1 . . . . 33 VAL HB . 15931 1 218 . 1 1 33 33 VAL HG11 H 1 0.937 0.004 . 1 . . . . 33 VAL HG11 . 15931 1 219 . 1 1 33 33 VAL HG12 H 1 0.937 0.004 . 1 . . . . 33 VAL HG12 . 15931 1 220 . 1 1 33 33 VAL HG13 H 1 0.937 0.004 . 1 . . . . 33 VAL HG13 . 15931 1 221 . 1 1 33 33 VAL HG21 H 1 0.937 0.004 . 1 . . . . 33 VAL HG21 . 15931 1 222 . 1 1 33 33 VAL HG22 H 1 0.937 0.004 . 1 . . . . 33 VAL HG22 . 15931 1 223 . 1 1 33 33 VAL HG23 H 1 0.937 0.004 . 1 . . . . 33 VAL HG23 . 15931 1 224 . 1 1 33 33 VAL N N 15 122.829 0.002 . 1 . . . . 33 VAL N . 15931 1 225 . 1 1 34 34 GLU H H 1 8.548 0.004 . 1 . . . . 34 GLU H . 15931 1 226 . 1 1 34 34 GLU HA H 1 4.316 0.003 . 1 . . . . 34 GLU HA . 15931 1 227 . 1 1 34 34 GLU HB2 H 1 1.979 0.002 . 1 . . . . 34 GLU HB2 . 15931 1 228 . 1 1 34 34 GLU HB3 H 1 1.979 0.002 . 1 . . . . 34 GLU HB3 . 15931 1 229 . 1 1 34 34 GLU HG2 H 1 2.276 0.002 . 1 . . . . 34 GLU HG2 . 15931 1 230 . 1 1 34 34 GLU HG3 H 1 2.276 0.002 . 1 . . . . 34 GLU HG3 . 15931 1 231 . 1 1 34 34 GLU N N 15 124.786 0.033 . 1 . . . . 34 GLU N . 15931 1 232 . 1 1 35 35 GLY H H 1 8.460 0.003 . 1 . . . . 35 GLY H . 15931 1 233 . 1 1 35 35 GLY HA2 H 1 3.978 0.005 . 1 . . . . 35 GLY HA2 . 15931 1 234 . 1 1 35 35 GLY HA3 H 1 3.978 0.005 . 1 . . . . 35 GLY HA3 . 15931 1 235 . 1 1 35 35 GLY N N 15 110.109 0.021 . 1 . . . . 35 GLY N . 15931 1 236 . 1 1 36 36 ASP H H 1 8.210 0.004 . 1 . . . . 36 ASP H . 15931 1 237 . 1 1 36 36 ASP HA H 1 4.603 0.002 . 1 . . . . 36 ASP HA . 15931 1 238 . 1 1 36 36 ASP HB2 H 1 2.672 0.007 . 1 . . . . 36 ASP HB2 . 15931 1 239 . 1 1 36 36 ASP HB3 H 1 2.672 0.007 . 1 . . . . 36 ASP HB3 . 15931 1 240 . 1 1 36 36 ASP N N 15 120.341 0.020 . 1 . . . . 36 ASP N . 15931 1 241 . 1 1 37 37 LYS H H 1 8.282 0.003 . 1 . . . . 37 LYS H . 15931 1 242 . 1 1 37 37 LYS HA H 1 4.347 0.012 . 1 . . . . 37 LYS HA . 15931 1 243 . 1 1 37 37 LYS HB2 H 1 1.812 0.007 . 1 . . . . 37 LYS HB2 . 15931 1 244 . 1 1 37 37 LYS HB3 H 1 1.812 0.007 . 1 . . . . 37 LYS HB3 . 15931 1 245 . 1 1 37 37 LYS HG2 H 1 1.443 0.008 . 1 . . . . 37 LYS HG2 . 15931 1 246 . 1 1 37 37 LYS HG3 H 1 1.443 0.008 . 1 . . . . 37 LYS HG3 . 15931 1 247 . 1 1 37 37 LYS N N 15 121.069 0.017 . 1 . . . . 37 LYS N . 15931 1 248 . 1 1 38 38 ALA H H 1 8.506 0.004 . 1 . . . . 38 ALA H . 15931 1 249 . 1 1 38 38 ALA HA H 1 4.556 0.019 . 1 . . . . 38 ALA HA . 15931 1 250 . 1 1 38 38 ALA HB1 H 1 1.359 0.002 . 1 . . . . 38 ALA HB1 . 15931 1 251 . 1 1 38 38 ALA HB2 H 1 1.359 0.002 . 1 . . . . 38 ALA HB2 . 15931 1 252 . 1 1 38 38 ALA HB3 H 1 1.359 0.002 . 1 . . . . 38 ALA HB3 . 15931 1 253 . 1 1 38 38 ALA N N 15 124.365 0.030 . 1 . . . . 38 ALA N . 15931 1 254 . 1 1 39 39 SER H H 1 8.313 0.005 . 1 . . . . 39 SER H . 15931 1 255 . 1 1 39 39 SER HA H 1 5.286 0.007 . 1 . . . . 39 SER HA . 15931 1 256 . 1 1 39 39 SER HB2 H 1 3.755 0.008 . 1 . . . . 39 SER HB2 . 15931 1 257 . 1 1 39 39 SER HB3 H 1 3.755 0.008 . 1 . . . . 39 SER HB3 . 15931 1 258 . 1 1 39 39 SER N N 15 114.897 0.021 . 1 . . . . 39 SER N . 15931 1 259 . 1 1 40 40 MET H H 1 9.298 0.005 . 1 . . . . 40 MET H . 15931 1 260 . 1 1 40 40 MET HA H 1 4.811 0.028 . 1 . . . . 40 MET HA . 15931 1 261 . 1 1 40 40 MET HB2 H 1 1.733 0.004 . 1 . . . . 40 MET HB2 . 15931 1 262 . 1 1 40 40 MET HB3 H 1 1.733 0.004 . 1 . . . . 40 MET HB3 . 15931 1 263 . 1 1 40 40 MET HE1 H 1 1.942 0.016 . 1 . . . . 40 MET HE1 . 15931 1 264 . 1 1 40 40 MET HE2 H 1 1.942 0.016 . 1 . . . . 40 MET HE2 . 15931 1 265 . 1 1 40 40 MET HE3 H 1 1.942 0.016 . 1 . . . . 40 MET HE3 . 15931 1 266 . 1 1 40 40 MET HG2 H 1 2.324 0.008 . 1 . . . . 40 MET HG2 . 15931 1 267 . 1 1 40 40 MET HG3 H 1 2.324 0.008 . 1 . . . . 40 MET HG3 . 15931 1 268 . 1 1 40 40 MET N N 15 121.658 0.044 . 1 . . . . 40 MET N . 15931 1 269 . 1 1 41 41 GLU H H 1 8.724 0.007 . 1 . . . . 41 GLU H . 15931 1 270 . 1 1 41 41 GLU HA H 1 4.150 0.006 . 1 . . . . 41 GLU HA . 15931 1 271 . 1 1 41 41 GLU HB2 H 1 1.922 0.008 . 2 . . . . 41 GLU HB2 . 15931 1 272 . 1 1 41 41 GLU HB3 H 1 2.102 0.002 . 2 . . . . 41 GLU HB3 . 15931 1 273 . 1 1 41 41 GLU HG2 H 1 2.456 0.009 . 1 . . . . 41 GLU HG2 . 15931 1 274 . 1 1 41 41 GLU HG3 H 1 2.456 0.009 . 1 . . . . 41 GLU HG3 . 15931 1 275 . 1 1 41 41 GLU N N 15 123.119 0.028 . 1 . . . . 41 GLU N . 15931 1 276 . 1 1 42 42 VAL H H 1 8.274 0.006 . 1 . . . . 42 VAL H . 15931 1 277 . 1 1 42 42 VAL HA H 1 4.350 0.003 . 1 . . . . 42 VAL HA . 15931 1 278 . 1 1 42 42 VAL HB H 1 1.635 0.003 . 1 . . . . 42 VAL HB . 15931 1 279 . 1 1 42 42 VAL HG11 H 1 -0.261 0.003 . 2 . . . . 42 VAL HG11 . 15931 1 280 . 1 1 42 42 VAL HG12 H 1 -0.261 0.003 . 2 . . . . 42 VAL HG12 . 15931 1 281 . 1 1 42 42 VAL HG13 H 1 -0.261 0.003 . 2 . . . . 42 VAL HG13 . 15931 1 282 . 1 1 42 42 VAL HG21 H 1 0.347 0.004 . 2 . . . . 42 VAL HG21 . 15931 1 283 . 1 1 42 42 VAL HG22 H 1 0.347 0.004 . 2 . . . . 42 VAL HG22 . 15931 1 284 . 1 1 42 42 VAL HG23 H 1 0.347 0.004 . 2 . . . . 42 VAL HG23 . 15931 1 285 . 1 1 42 42 VAL N N 15 121.303 0.029 . 1 . . . . 42 VAL N . 15931 1 286 . 1 1 43 43 PRO HA H 1 5.103 0.007 . 1 . . . . 43 PRO HA . 15931 1 287 . 1 1 43 43 PRO HB2 H 1 1.901 0.002 . 2 . . . . 43 PRO HB2 . 15931 1 288 . 1 1 43 43 PRO HB3 H 1 2.049 0.019 . 2 . . . . 43 PRO HB3 . 15931 1 289 . 1 1 43 43 PRO HD2 H 1 3.905 0.002 . 1 . . . . 43 PRO HD2 . 15931 1 290 . 1 1 43 43 PRO HD3 H 1 3.905 0.002 . 1 . . . . 43 PRO HD3 . 15931 1 291 . 1 1 44 44 ALA H H 1 9.279 0.005 . 1 . . . . 44 ALA H . 15931 1 292 . 1 1 44 44 ALA HA H 1 4.286 0.014 . 1 . . . . 44 ALA HA . 15931 1 293 . 1 1 44 44 ALA HB1 H 1 1.598 0.004 . 1 . . . . 44 ALA HB1 . 15931 1 294 . 1 1 44 44 ALA HB2 H 1 1.598 0.004 . 1 . . . . 44 ALA HB2 . 15931 1 295 . 1 1 44 44 ALA HB3 H 1 1.598 0.004 . 1 . . . . 44 ALA HB3 . 15931 1 296 . 1 1 44 44 ALA N N 15 122.132 0.042 . 1 . . . . 44 ALA N . 15931 1 297 . 1 1 45 45 PRO HA H 1 4.429 0.006 . 1 . . . . 45 PRO HA . 15931 1 298 . 1 1 45 45 PRO HB2 H 1 1.873 0.002 . 2 . . . . 45 PRO HB2 . 15931 1 299 . 1 1 45 45 PRO HB3 H 1 2.068 0.002 . 2 . . . . 45 PRO HB3 . 15931 1 300 . 1 1 45 45 PRO HD2 H 1 3.043 0.009 . 2 . . . . 45 PRO HD2 . 15931 1 301 . 1 1 45 45 PRO HD3 H 1 3.603 0.006 . 2 . . . . 45 PRO HD3 . 15931 1 302 . 1 1 45 45 PRO HG2 H 1 0.631 0.006 . 2 . . . . 45 PRO HG2 . 15931 1 303 . 1 1 45 45 PRO HG3 H 1 1.788 0.005 . 2 . . . . 45 PRO HG3 . 15931 1 304 . 1 1 46 46 PHE H H 1 7.058 0.005 . 1 . . . . 46 PHE H . 15931 1 305 . 1 1 46 46 PHE HA H 1 4.931 0.007 . 1 . . . . 46 PHE HA . 15931 1 306 . 1 1 46 46 PHE HB2 H 1 3.331 0.018 . 2 . . . . 46 PHE HB2 . 15931 1 307 . 1 1 46 46 PHE HB3 H 1 3.458 0.005 . 2 . . . . 46 PHE HB3 . 15931 1 308 . 1 1 46 46 PHE HD1 H 1 7.053 0.008 . 3 . . . . 46 PHE HD1 . 15931 1 309 . 1 1 46 46 PHE HD2 H 1 7.053 0.008 . 3 . . . . 46 PHE HD2 . 15931 1 310 . 1 1 46 46 PHE HE1 H 1 7.119 0.005 . 3 . . . . 46 PHE HE1 . 15931 1 311 . 1 1 46 46 PHE HE2 H 1 7.119 0.005 . 3 . . . . 46 PHE HE2 . 15931 1 312 . 1 1 46 46 PHE HZ H 1 6.952 0.002 . 1 . . . . 46 PHE HZ . 15931 1 313 . 1 1 46 46 PHE N N 15 113.563 0.033 . 1 . . . . 46 PHE N . 15931 1 314 . 1 1 47 47 ALA H H 1 8.068 0.006 . 1 . . . . 47 ALA H . 15931 1 315 . 1 1 47 47 ALA HA H 1 4.545 0.012 . 1 . . . . 47 ALA HA . 15931 1 316 . 1 1 47 47 ALA HB1 H 1 1.625 0.011 . 1 . . . . 47 ALA HB1 . 15931 1 317 . 1 1 47 47 ALA HB2 H 1 1.625 0.011 . 1 . . . . 47 ALA HB2 . 15931 1 318 . 1 1 47 47 ALA HB3 H 1 1.625 0.011 . 1 . . . . 47 ALA HB3 . 15931 1 319 . 1 1 47 47 ALA N N 15 118.533 0.018 . 1 . . . . 47 ALA N . 15931 1 320 . 1 1 48 48 GLY H H 1 7.946 0.005 . 1 . . . . 48 GLY H . 15931 1 321 . 1 1 48 48 GLY HA2 H 1 4.008 0.014 . 2 . . . . 48 GLY HA2 . 15931 1 322 . 1 1 48 48 GLY HA3 H 1 4.158 0.006 . 2 . . . . 48 GLY HA3 . 15931 1 323 . 1 1 48 48 GLY N N 15 104.283 0.024 . 1 . . . . 48 GLY N . 15931 1 324 . 1 1 49 49 VAL H H 1 8.524 0.007 . 1 . . . . 49 VAL H . 15931 1 325 . 1 1 49 49 VAL HA H 1 4.758 0.004 . 1 . . . . 49 VAL HA . 15931 1 326 . 1 1 49 49 VAL HB H 1 1.841 0.006 . 1 . . . . 49 VAL HB . 15931 1 327 . 1 1 49 49 VAL HG11 H 1 0.732 0.002 . 2 . . . . 49 VAL HG11 . 15931 1 328 . 1 1 49 49 VAL HG12 H 1 0.732 0.002 . 2 . . . . 49 VAL HG12 . 15931 1 329 . 1 1 49 49 VAL HG13 H 1 0.732 0.002 . 2 . . . . 49 VAL HG13 . 15931 1 330 . 1 1 49 49 VAL HG21 H 1 0.918 0.017 . 2 . . . . 49 VAL HG21 . 15931 1 331 . 1 1 49 49 VAL HG22 H 1 0.918 0.017 . 2 . . . . 49 VAL HG22 . 15931 1 332 . 1 1 49 49 VAL HG23 H 1 0.918 0.017 . 2 . . . . 49 VAL HG23 . 15931 1 333 . 1 1 49 49 VAL N N 15 119.387 0.020 . 1 . . . . 49 VAL N . 15931 1 334 . 1 1 50 50 VAL H H 1 8.812 0.005 . 1 . . . . 50 VAL H . 15931 1 335 . 1 1 50 50 VAL HA H 1 3.672 0.005 . 1 . . . . 50 VAL HA . 15931 1 336 . 1 1 50 50 VAL HB H 1 2.400 0.019 . 1 . . . . 50 VAL HB . 15931 1 337 . 1 1 50 50 VAL HG11 H 1 0.865 0.017 . 2 . . . . 50 VAL HG11 . 15931 1 338 . 1 1 50 50 VAL HG12 H 1 0.865 0.017 . 2 . . . . 50 VAL HG12 . 15931 1 339 . 1 1 50 50 VAL HG13 H 1 0.865 0.017 . 2 . . . . 50 VAL HG13 . 15931 1 340 . 1 1 50 50 VAL HG21 H 1 0.916 0.030 . 2 . . . . 50 VAL HG21 . 15931 1 341 . 1 1 50 50 VAL HG22 H 1 0.916 0.030 . 2 . . . . 50 VAL HG22 . 15931 1 342 . 1 1 50 50 VAL HG23 H 1 0.916 0.030 . 2 . . . . 50 VAL HG23 . 15931 1 343 . 1 1 50 50 VAL N N 15 126.035 0.033 . 1 . . . . 50 VAL N . 15931 1 344 . 1 1 51 51 LYS H H 1 9.404 0.010 . 1 . . . . 51 LYS H . 15931 1 345 . 1 1 51 51 LYS HA H 1 4.617 0.013 . 1 . . . . 51 LYS HA . 15931 1 346 . 1 1 51 51 LYS HB2 H 1 1.750 0.011 . 1 . . . . 51 LYS HB2 . 15931 1 347 . 1 1 51 51 LYS HB3 H 1 1.750 0.011 . 1 . . . . 51 LYS HB3 . 15931 1 348 . 1 1 51 51 LYS N N 15 132.567 0.030 . 1 . . . . 51 LYS N . 15931 1 349 . 1 1 52 52 GLU H H 1 7.835 0.006 . 1 . . . . 52 GLU H . 15931 1 350 . 1 1 52 52 GLU HA H 1 4.548 0.014 . 1 . . . . 52 GLU HA . 15931 1 351 . 1 1 52 52 GLU HB2 H 1 1.831 0.034 . 1 . . . . 52 GLU HB2 . 15931 1 352 . 1 1 52 52 GLU HB3 H 1 1.831 0.034 . 1 . . . . 52 GLU HB3 . 15931 1 353 . 1 1 52 52 GLU HG2 H 1 2.192 0.013 . 1 . . . . 52 GLU HG2 . 15931 1 354 . 1 1 52 52 GLU HG3 H 1 2.192 0.013 . 1 . . . . 52 GLU HG3 . 15931 1 355 . 1 1 52 52 GLU N N 15 114.290 0.017 . 1 . . . . 52 GLU N . 15931 1 356 . 1 1 53 53 LEU H H 1 9.245 0.004 . 1 . . . . 53 LEU H . 15931 1 357 . 1 1 53 53 LEU HA H 1 4.671 0.010 . 1 . . . . 53 LEU HA . 15931 1 358 . 1 1 53 53 LEU HB2 H 1 1.934 0.018 . 1 . . . . 53 LEU HB2 . 15931 1 359 . 1 1 53 53 LEU HB3 H 1 1.944 0.016 . 1 . . . . 53 LEU HB3 . 15931 1 360 . 1 1 53 53 LEU HD11 H 1 1.017 0.010 . 2 . . . . 53 LEU HD11 . 15931 1 361 . 1 1 53 53 LEU HD12 H 1 1.017 0.010 . 2 . . . . 53 LEU HD12 . 15931 1 362 . 1 1 53 53 LEU HD13 H 1 1.017 0.010 . 2 . . . . 53 LEU HD13 . 15931 1 363 . 1 1 53 53 LEU HD21 H 1 1.139 0.015 . 2 . . . . 53 LEU HD21 . 15931 1 364 . 1 1 53 53 LEU HD22 H 1 1.139 0.015 . 2 . . . . 53 LEU HD22 . 15931 1 365 . 1 1 53 53 LEU HD23 H 1 1.139 0.015 . 2 . . . . 53 LEU HD23 . 15931 1 366 . 1 1 53 53 LEU HG H 1 1.751 0.024 . 1 . . . . 53 LEU HG . 15931 1 367 . 1 1 53 53 LEU N N 15 126.224 0.047 . 1 . . . . 53 LEU N . 15931 1 368 . 1 1 54 54 LYS H H 1 7.816 0.005 . 1 . . . . 54 LYS H . 15931 1 369 . 1 1 54 54 LYS HA H 1 4.632 0.029 . 1 . . . . 54 LYS HA . 15931 1 370 . 1 1 54 54 LYS HB2 H 1 1.153 0.002 . 2 . . . . 54 LYS HB2 . 15931 1 371 . 1 1 54 54 LYS HB3 H 1 1.948 0.002 . 2 . . . . 54 LYS HB3 . 15931 1 372 . 1 1 54 54 LYS HD2 H 1 1.615 0.003 . 2 . . . . 54 LYS HD2 . 15931 1 373 . 1 1 54 54 LYS HD3 H 1 1.746 0.002 . 2 . . . . 54 LYS HD3 . 15931 1 374 . 1 1 54 54 LYS HG2 H 1 0.915 0.002 . 2 . . . . 54 LYS HG2 . 15931 1 375 . 1 1 54 54 LYS HG3 H 1 1.153 0.002 . 2 . . . . 54 LYS HG3 . 15931 1 376 . 1 1 54 54 LYS N N 15 118.189 0.030 . 1 . . . . 54 LYS N . 15931 1 377 . 1 1 55 55 VAL H H 1 7.145 0.004 . 1 . . . . 55 VAL H . 15931 1 378 . 1 1 55 55 VAL HA H 1 4.740 0.018 . 1 . . . . 55 VAL HA . 15931 1 379 . 1 1 55 55 VAL HB H 1 2.331 0.016 . 1 . . . . 55 VAL HB . 15931 1 380 . 1 1 55 55 VAL HG11 H 1 0.909 0.012 . 2 . . . . 55 VAL HG11 . 15931 1 381 . 1 1 55 55 VAL HG12 H 1 0.909 0.012 . 2 . . . . 55 VAL HG12 . 15931 1 382 . 1 1 55 55 VAL HG13 H 1 0.909 0.012 . 2 . . . . 55 VAL HG13 . 15931 1 383 . 1 1 55 55 VAL HG21 H 1 1.045 0.012 . 2 . . . . 55 VAL HG21 . 15931 1 384 . 1 1 55 55 VAL HG22 H 1 1.045 0.012 . 2 . . . . 55 VAL HG22 . 15931 1 385 . 1 1 55 55 VAL HG23 H 1 1.045 0.012 . 2 . . . . 55 VAL HG23 . 15931 1 386 . 1 1 55 55 VAL N N 15 108.573 0.015 . 1 . . . . 55 VAL N . 15931 1 387 . 1 1 56 56 ASN H H 1 8.970 0.006 . 1 . . . . 56 ASN H . 15931 1 388 . 1 1 56 56 ASN HA H 1 5.003 0.006 . 1 . . . . 56 ASN HA . 15931 1 389 . 1 1 56 56 ASN HB2 H 1 2.580 0.007 . 2 . . . . 56 ASN HB2 . 15931 1 390 . 1 1 56 56 ASN HB3 H 1 2.783 0.006 . 2 . . . . 56 ASN HB3 . 15931 1 391 . 1 1 56 56 ASN HD21 H 1 6.973 0.004 . 1 . . . . 56 ASN HD21 . 15931 1 392 . 1 1 56 56 ASN HD22 H 1 7.978 0.006 . 1 . . . . 56 ASN HD22 . 15931 1 393 . 1 1 56 56 ASN N N 15 118.276 0.013 . 1 . . . . 56 ASN N . 15931 1 394 . 1 1 56 56 ASN ND2 N 15 114.588 0.038 . 1 . . . . 56 ASN ND2 . 15931 1 395 . 1 1 57 57 VAL H H 1 8.721 0.011 . 1 . . . . 57 VAL H . 15931 1 396 . 1 1 57 57 VAL HA H 1 3.277 0.006 . 1 . . . . 57 VAL HA . 15931 1 397 . 1 1 57 57 VAL HB H 1 1.917 0.007 . 1 . . . . 57 VAL HB . 15931 1 398 . 1 1 57 57 VAL HG11 H 1 0.979 0.014 . 2 . . . . 57 VAL HG11 . 15931 1 399 . 1 1 57 57 VAL HG12 H 1 0.979 0.014 . 2 . . . . 57 VAL HG12 . 15931 1 400 . 1 1 57 57 VAL HG13 H 1 0.979 0.014 . 2 . . . . 57 VAL HG13 . 15931 1 401 . 1 1 57 57 VAL HG21 H 1 1.019 0.011 . 2 . . . . 57 VAL HG21 . 15931 1 402 . 1 1 57 57 VAL HG22 H 1 1.019 0.011 . 2 . . . . 57 VAL HG22 . 15931 1 403 . 1 1 57 57 VAL HG23 H 1 1.019 0.011 . 2 . . . . 57 VAL HG23 . 15931 1 404 . 1 1 57 57 VAL N N 15 119.437 0.018 . 1 . . . . 57 VAL N . 15931 1 405 . 1 1 58 58 GLY H H 1 9.282 0.006 . 1 . . . . 58 GLY H . 15931 1 406 . 1 1 58 58 GLY HA2 H 1 3.491 0.004 . 2 . . . . 58 GLY HA2 . 15931 1 407 . 1 1 58 58 GLY HA3 H 1 4.485 0.007 . 2 . . . . 58 GLY HA3 . 15931 1 408 . 1 1 58 58 GLY N N 15 116.296 0.011 . 1 . . . . 58 GLY N . 15931 1 409 . 1 1 59 59 ASP H H 1 8.035 0.008 . 1 . . . . 59 ASP H . 15931 1 410 . 1 1 59 59 ASP HA H 1 4.600 0.004 . 1 . . . . 59 ASP HA . 15931 1 411 . 1 1 59 59 ASP HB2 H 1 2.537 0.011 . 2 . . . . 59 ASP HB2 . 15931 1 412 . 1 1 59 59 ASP HB3 H 1 2.849 0.009 . 2 . . . . 59 ASP HB3 . 15931 1 413 . 1 1 59 59 ASP N N 15 121.238 0.022 . 1 . . . . 59 ASP N . 15931 1 414 . 1 1 60 60 LYS H H 1 8.577 0.007 . 1 . . . . 60 LYS H . 15931 1 415 . 1 1 60 60 LYS HA H 1 4.648 0.010 . 1 . . . . 60 LYS HA . 15931 1 416 . 1 1 60 60 LYS HB2 H 1 1.760 0.023 . 1 . . . . 60 LYS HB2 . 15931 1 417 . 1 1 60 60 LYS HB3 H 1 1.760 0.023 . 1 . . . . 60 LYS HB3 . 15931 1 418 . 1 1 60 60 LYS HD2 H 1 1.679 0.002 . 1 . . . . 60 LYS HD2 . 15931 1 419 . 1 1 60 60 LYS HD3 H 1 1.679 0.002 . 1 . . . . 60 LYS HD3 . 15931 1 420 . 1 1 60 60 LYS HE2 H 1 2.949 0.002 . 1 . . . . 60 LYS HE2 . 15931 1 421 . 1 1 60 60 LYS HE3 H 1 2.949 0.002 . 1 . . . . 60 LYS HE3 . 15931 1 422 . 1 1 60 60 LYS HG2 H 1 1.409 0.009 . 1 . . . . 60 LYS HG2 . 15931 1 423 . 1 1 60 60 LYS HG3 H 1 1.409 0.009 . 1 . . . . 60 LYS HG3 . 15931 1 424 . 1 1 60 60 LYS N N 15 121.491 0.035 . 1 . . . . 60 LYS N . 15931 1 425 . 1 1 61 61 VAL H H 1 8.939 0.007 . 1 . . . . 61 VAL H . 15931 1 426 . 1 1 61 61 VAL HA H 1 4.461 0.003 . 1 . . . . 61 VAL HA . 15931 1 427 . 1 1 61 61 VAL HB H 1 1.866 0.011 . 1 . . . . 61 VAL HB . 15931 1 428 . 1 1 61 61 VAL HG11 H 1 0.531 0.005 . 2 . . . . 61 VAL HG11 . 15931 1 429 . 1 1 61 61 VAL HG12 H 1 0.531 0.005 . 2 . . . . 61 VAL HG12 . 15931 1 430 . 1 1 61 61 VAL HG13 H 1 0.531 0.005 . 2 . . . . 61 VAL HG13 . 15931 1 431 . 1 1 61 61 VAL HG21 H 1 0.778 0.006 . 2 . . . . 61 VAL HG21 . 15931 1 432 . 1 1 61 61 VAL HG22 H 1 0.778 0.006 . 2 . . . . 61 VAL HG22 . 15931 1 433 . 1 1 61 61 VAL HG23 H 1 0.778 0.006 . 2 . . . . 61 VAL HG23 . 15931 1 434 . 1 1 61 61 VAL N N 15 121.545 0.041 . 1 . . . . 61 VAL N . 15931 1 435 . 1 1 62 62 LYS H H 1 8.182 0.008 . 1 . . . . 62 LYS H . 15931 1 436 . 1 1 62 62 LYS HA H 1 4.569 0.006 . 1 . . . . 62 LYS HA . 15931 1 437 . 1 1 62 62 LYS HB2 H 1 1.882 0.007 . 1 . . . . 62 LYS HB2 . 15931 1 438 . 1 1 62 62 LYS HB3 H 1 1.880 0.007 . 1 . . . . 62 LYS HB3 . 15931 1 439 . 1 1 62 62 LYS HD2 H 1 1.656 0.002 . 1 . . . . 62 LYS HD2 . 15931 1 440 . 1 1 62 62 LYS HD3 H 1 1.656 0.002 . 1 . . . . 62 LYS HD3 . 15931 1 441 . 1 1 62 62 LYS HG2 H 1 1.451 0.004 . 1 . . . . 62 LYS HG2 . 15931 1 442 . 1 1 62 62 LYS HG3 H 1 1.451 0.004 . 1 . . . . 62 LYS HG3 . 15931 1 443 . 1 1 62 62 LYS N N 15 122.901 0.026 . 1 . . . . 62 LYS N . 15931 1 444 . 1 1 63 63 THR H H 1 8.399 0.004 . 1 . . . . 63 THR H . 15931 1 445 . 1 1 63 63 THR HA H 1 3.932 0.008 . 1 . . . . 63 THR HA . 15931 1 446 . 1 1 63 63 THR HB H 1 3.288 0.003 . 1 . . . . 63 THR HB . 15931 1 447 . 1 1 63 63 THR HG21 H 1 1.139 0.007 . 1 . . . . 63 THR HG21 . 15931 1 448 . 1 1 63 63 THR HG22 H 1 1.139 0.007 . 1 . . . . 63 THR HG22 . 15931 1 449 . 1 1 63 63 THR HG23 H 1 1.139 0.007 . 1 . . . . 63 THR HG23 . 15931 1 450 . 1 1 63 63 THR N N 15 118.278 0.015 . 1 . . . . 63 THR N . 15931 1 451 . 1 1 64 64 GLY H H 1 9.075 0.005 . 1 . . . . 64 GLY H . 15931 1 452 . 1 1 64 64 GLY HA2 H 1 3.289 0.005 . 2 . . . . 64 GLY HA2 . 15931 1 453 . 1 1 64 64 GLY HA3 H 1 3.618 0.002 . 2 . . . . 64 GLY HA3 . 15931 1 454 . 1 1 64 64 GLY N N 15 115.336 0.021 . 1 . . . . 64 GLY N . 15931 1 455 . 1 1 65 65 SER H H 1 8.207 0.005 . 1 . . . . 65 SER H . 15931 1 456 . 1 1 65 65 SER HA H 1 4.339 0.006 . 1 . . . . 65 SER HA . 15931 1 457 . 1 1 65 65 SER HB2 H 1 3.907 0.012 . 1 . . . . 65 SER HB2 . 15931 1 458 . 1 1 65 65 SER HB3 H 1 3.906 0.011 . 1 . . . . 65 SER HB3 . 15931 1 459 . 1 1 65 65 SER N N 15 117.597 0.052 . 1 . . . . 65 SER N . 15931 1 460 . 1 1 66 66 LEU H H 1 8.666 0.005 . 1 . . . . 66 LEU H . 15931 1 461 . 1 1 66 66 LEU HA H 1 4.213 0.009 . 1 . . . . 66 LEU HA . 15931 1 462 . 1 1 66 66 LEU HB2 H 1 1.590 0.004 . 1 . . . . 66 LEU HB2 . 15931 1 463 . 1 1 66 66 LEU HB3 H 1 1.590 0.004 . 1 . . . . 66 LEU HB3 . 15931 1 464 . 1 1 66 66 LEU HD11 H 1 0.848 0.002 . 1 . . . . 66 LEU HD11 . 15931 1 465 . 1 1 66 66 LEU HD12 H 1 0.848 0.002 . 1 . . . . 66 LEU HD12 . 15931 1 466 . 1 1 66 66 LEU HD13 H 1 0.848 0.002 . 1 . . . . 66 LEU HD13 . 15931 1 467 . 1 1 66 66 LEU HD21 H 1 0.848 0.002 . 1 . . . . 66 LEU HD21 . 15931 1 468 . 1 1 66 66 LEU HD22 H 1 0.848 0.002 . 1 . . . . 66 LEU HD22 . 15931 1 469 . 1 1 66 66 LEU HD23 H 1 0.848 0.002 . 1 . . . . 66 LEU HD23 . 15931 1 470 . 1 1 66 66 LEU HG H 1 1.588 0.003 . 1 . . . . 66 LEU HG . 15931 1 471 . 1 1 66 66 LEU N N 15 124.519 0.014 . 1 . . . . 66 LEU N . 15931 1 472 . 1 1 67 67 ILE H H 1 8.663 0.008 . 1 . . . . 67 ILE H . 15931 1 473 . 1 1 67 67 ILE HA H 1 4.853 0.007 . 1 . . . . 67 ILE HA . 15931 1 474 . 1 1 67 67 ILE HB H 1 1.938 0.010 . 1 . . . . 67 ILE HB . 15931 1 475 . 1 1 67 67 ILE HD11 H 1 0.766 0.006 . 1 . . . . 67 ILE HD11 . 15931 1 476 . 1 1 67 67 ILE HD12 H 1 0.766 0.006 . 1 . . . . 67 ILE HD12 . 15931 1 477 . 1 1 67 67 ILE HD13 H 1 0.766 0.006 . 1 . . . . 67 ILE HD13 . 15931 1 478 . 1 1 67 67 ILE HG12 H 1 1.194 0.006 . 2 . . . . 67 ILE HG12 . 15931 1 479 . 1 1 67 67 ILE HG13 H 1 1.598 0.004 . 2 . . . . 67 ILE HG13 . 15931 1 480 . 1 1 67 67 ILE HG21 H 1 0.906 0.005 . 1 . . . . 67 ILE HG21 . 15931 1 481 . 1 1 67 67 ILE HG22 H 1 0.906 0.005 . 1 . . . . 67 ILE HG22 . 15931 1 482 . 1 1 67 67 ILE HG23 H 1 0.906 0.005 . 1 . . . . 67 ILE HG23 . 15931 1 483 . 1 1 67 67 ILE N N 15 115.104 0.021 . 1 . . . . 67 ILE N . 15931 1 484 . 1 1 68 68 MET H H 1 7.736 0.004 . 1 . . . . 68 MET H . 15931 1 485 . 1 1 68 68 MET HA H 1 4.877 0.015 . 1 . . . . 68 MET HA . 15931 1 486 . 1 1 68 68 MET HB2 H 1 1.939 0.013 . 1 . . . . 68 MET HB2 . 15931 1 487 . 1 1 68 68 MET HB3 H 1 1.942 0.014 . 1 . . . . 68 MET HB3 . 15931 1 488 . 1 1 68 68 MET HG2 H 1 2.392 0.021 . 1 . . . . 68 MET HG2 . 15931 1 489 . 1 1 68 68 MET HG3 H 1 2.392 0.021 . 1 . . . . 68 MET HG3 . 15931 1 490 . 1 1 68 68 MET N N 15 118.031 0.028 . 1 . . . . 68 MET N . 15931 1 491 . 1 1 69 69 ILE H H 1 8.735 0.007 . 1 . . . . 69 ILE H . 15931 1 492 . 1 1 69 69 ILE HA H 1 4.853 0.010 . 1 . . . . 69 ILE HA . 15931 1 493 . 1 1 69 69 ILE HB H 1 1.791 0.011 . 1 . . . . 69 ILE HB . 15931 1 494 . 1 1 69 69 ILE HD11 H 1 1.016 0.011 . 1 . . . . 69 ILE HD11 . 15931 1 495 . 1 1 69 69 ILE HD12 H 1 1.016 0.011 . 1 . . . . 69 ILE HD12 . 15931 1 496 . 1 1 69 69 ILE HD13 H 1 1.016 0.011 . 1 . . . . 69 ILE HD13 . 15931 1 497 . 1 1 69 69 ILE HG12 H 1 1.152 0.008 . 1 . . . . 69 ILE HG12 . 15931 1 498 . 1 1 69 69 ILE HG13 H 1 1.152 0.008 . 1 . . . . 69 ILE HG13 . 15931 1 499 . 1 1 69 69 ILE HG21 H 1 0.921 0.045 . 1 . . . . 69 ILE HG21 . 15931 1 500 . 1 1 69 69 ILE HG22 H 1 0.921 0.045 . 1 . . . . 69 ILE HG22 . 15931 1 501 . 1 1 69 69 ILE HG23 H 1 0.921 0.045 . 1 . . . . 69 ILE HG23 . 15931 1 502 . 1 1 69 69 ILE N N 15 118.189 0.012 . 1 . . . . 69 ILE N . 15931 1 503 . 1 1 70 70 PHE H H 1 9.447 0.009 . 1 . . . . 70 PHE H . 15931 1 504 . 1 1 70 70 PHE HA H 1 5.895 0.006 . 1 . . . . 70 PHE HA . 15931 1 505 . 1 1 70 70 PHE HB2 H 1 3.144 0.009 . 1 . . . . 70 PHE HB2 . 15931 1 506 . 1 1 70 70 PHE HB3 H 1 3.144 0.009 . 1 . . . . 70 PHE HB3 . 15931 1 507 . 1 1 70 70 PHE HD1 H 1 6.954 0.004 . 3 . . . . 70 PHE HD1 . 15931 1 508 . 1 1 70 70 PHE HD2 H 1 6.954 0.004 . 3 . . . . 70 PHE HD2 . 15931 1 509 . 1 1 70 70 PHE HE1 H 1 7.393 0.004 . 3 . . . . 70 PHE HE1 . 15931 1 510 . 1 1 70 70 PHE HE2 H 1 7.393 0.004 . 3 . . . . 70 PHE HE2 . 15931 1 511 . 1 1 70 70 PHE HZ H 1 6.899 0.003 . 1 . . . . 70 PHE HZ . 15931 1 512 . 1 1 70 70 PHE N N 15 127.483 0.015 . 1 . . . . 70 PHE N . 15931 1 513 . 1 1 71 71 GLU H H 1 9.633 0.008 . 1 . . . . 71 GLU H . 15931 1 514 . 1 1 71 71 GLU HA H 1 5.109 0.008 . 1 . . . . 71 GLU HA . 15931 1 515 . 1 1 71 71 GLU HB2 H 1 1.750 0.006 . 2 . . . . 71 GLU HB2 . 15931 1 516 . 1 1 71 71 GLU HB3 H 1 1.942 0.017 . 2 . . . . 71 GLU HB3 . 15931 1 517 . 1 1 71 71 GLU HG2 H 1 1.949 0.014 . 2 . . . . 71 GLU HG2 . 15931 1 518 . 1 1 71 71 GLU HG3 H 1 2.196 0.004 . 2 . . . . 71 GLU HG3 . 15931 1 519 . 1 1 71 71 GLU N N 15 121.073 0.031 . 1 . . . . 71 GLU N . 15931 1 520 . 1 1 72 72 VAL H H 1 8.756 0.005 . 1 . . . . 72 VAL H . 15931 1 521 . 1 1 72 72 VAL HA H 1 4.669 0.006 . 1 . . . . 72 VAL HA . 15931 1 522 . 1 1 72 72 VAL HB H 1 2.209 0.009 . 1 . . . . 72 VAL HB . 15931 1 523 . 1 1 72 72 VAL HG11 H 1 0.839 0.005 . 2 . . . . 72 VAL HG11 . 15931 1 524 . 1 1 72 72 VAL HG12 H 1 0.839 0.005 . 2 . . . . 72 VAL HG12 . 15931 1 525 . 1 1 72 72 VAL HG13 H 1 0.839 0.005 . 2 . . . . 72 VAL HG13 . 15931 1 526 . 1 1 72 72 VAL HG21 H 1 1.053 0.008 . 2 . . . . 72 VAL HG21 . 15931 1 527 . 1 1 72 72 VAL HG22 H 1 1.053 0.008 . 2 . . . . 72 VAL HG22 . 15931 1 528 . 1 1 72 72 VAL HG23 H 1 1.053 0.008 . 2 . . . . 72 VAL HG23 . 15931 1 529 . 1 1 72 72 VAL N N 15 121.923 0.028 . 1 . . . . 72 VAL N . 15931 1 530 . 1 1 73 73 GLU H H 1 8.495 0.004 . 1 . . . . 73 GLU H . 15931 1 531 . 1 1 73 73 GLU HA H 1 4.374 0.004 . 1 . . . . 73 GLU HA . 15931 1 532 . 1 1 73 73 GLU HB2 H 1 1.940 0.005 . 2 . . . . 73 GLU HB2 . 15931 1 533 . 1 1 73 73 GLU HB3 H 1 2.039 0.002 . 2 . . . . 73 GLU HB3 . 15931 1 534 . 1 1 73 73 GLU HG2 H 1 2.256 0.022 . 1 . . . . 73 GLU HG2 . 15931 1 535 . 1 1 73 73 GLU HG3 H 1 2.256 0.022 . 1 . . . . 73 GLU HG3 . 15931 1 536 . 1 1 73 73 GLU N N 15 122.566 0.018 . 1 . . . . 73 GLU N . 15931 1 537 . 1 1 74 74 GLY H H 1 8.462 0.003 . 1 . . . . 74 GLY H . 15931 1 538 . 1 1 74 74 GLY HA2 H 1 3.929 0.016 . 1 . . . . 74 GLY HA2 . 15931 1 539 . 1 1 74 74 GLY HA3 H 1 3.929 0.016 . 1 . . . . 74 GLY HA3 . 15931 1 540 . 1 1 74 74 GLY N N 15 110.596 0.033 . 1 . . . . 74 GLY N . 15931 1 541 . 1 1 75 75 ALA H H 1 8.168 0.006 . 1 . . . . 75 ALA H . 15931 1 542 . 1 1 75 75 ALA HA H 1 4.320 0.001 . 1 . . . . 75 ALA HA . 15931 1 543 . 1 1 75 75 ALA HB1 H 1 1.350 0.002 . 1 . . . . 75 ALA HB1 . 15931 1 544 . 1 1 75 75 ALA HB2 H 1 1.350 0.002 . 1 . . . . 75 ALA HB2 . 15931 1 545 . 1 1 75 75 ALA HB3 H 1 1.350 0.002 . 1 . . . . 75 ALA HB3 . 15931 1 546 . 1 1 75 75 ALA N N 15 123.148 0.008 . 1 . . . . 75 ALA N . 15931 1 547 . 1 1 83 83 LYS H H 1 8.334 0.004 . 1 . . . . 83 LYS H . 15931 1 548 . 1 1 83 83 LYS HA H 1 4.318 0.002 . 1 . . . . 83 LYS HA . 15931 1 549 . 1 1 83 83 LYS HB2 H 1 1.796 0.002 . 1 . . . . 83 LYS HB2 . 15931 1 550 . 1 1 83 83 LYS HB3 H 1 1.796 0.002 . 1 . . . . 83 LYS HB3 . 15931 1 551 . 1 1 83 83 LYS HG2 H 1 1.432 0.002 . 1 . . . . 83 LYS HG2 . 15931 1 552 . 1 1 83 83 LYS HG3 H 1 1.432 0.002 . 1 . . . . 83 LYS HG3 . 15931 1 553 . 1 1 83 83 LYS N N 15 120.883 0.022 . 1 . . . . 83 LYS N . 15931 1 554 . 1 1 84 84 GLN H H 1 8.533 0.004 . 1 . . . . 84 GLN H . 15931 1 555 . 1 1 84 84 GLN HA H 1 4.381 0.004 . 1 . . . . 84 GLN HA . 15931 1 556 . 1 1 84 84 GLN HB2 H 1 1.996 0.002 . 2 . . . . 84 GLN HB2 . 15931 1 557 . 1 1 84 84 GLN HB3 H 1 2.125 0.002 . 2 . . . . 84 GLN HB3 . 15931 1 558 . 1 1 84 84 GLN HG2 H 1 2.382 0.002 . 1 . . . . 84 GLN HG2 . 15931 1 559 . 1 1 84 84 GLN HG3 H 1 2.382 0.002 . 1 . . . . 84 GLN HG3 . 15931 1 560 . 1 1 84 84 GLN N N 15 123.135 0.007 . 1 . . . . 84 GLN N . 15931 1 561 . 1 1 85 85 GLU H H 1 8.110 0.003 . 1 . . . . 85 GLU H . 15931 1 562 . 1 1 85 85 GLU HA H 1 4.161 0.002 . 1 . . . . 85 GLU HA . 15931 1 563 . 1 1 85 85 GLU HB2 H 1 1.899 0.002 . 2 . . . . 85 GLU HB2 . 15931 1 564 . 1 1 85 85 GLU HB3 H 1 2.071 0.002 . 2 . . . . 85 GLU HB3 . 15931 1 565 . 1 1 85 85 GLU HG2 H 1 2.203 0.002 . 1 . . . . 85 GLU HG2 . 15931 1 566 . 1 1 85 85 GLU HG3 H 1 2.203 0.002 . 1 . . . . 85 GLU HG3 . 15931 1 567 . 1 1 85 85 GLU N N 15 127.797 0.025 . 1 . . . . 85 GLU N . 15931 1 stop_ save_