data_15386 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15386 _Entry.Title ; Solution NMR structure of PefI protein from Salmonella typhimurium. Northeast Structural Genomics target StR82. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-17 _Entry.Accession_date 2007-07-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _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 James Aramini . M. . 15386 2 Paolo Rossi . . . 15386 3 Huang Wang . . . 15386 4 Chioma Nwosu . . . 15386 5 Kellie Cunningham . . . 15386 6 Li-Chung Ma . . . 15386 7 Rong Xiao . . . 15386 8 Jinfeng Liu . . . 15386 9 Micheal Baran . C. . 15386 10 Gurla Swapna . VT . 15386 11 Thomas Acton . B. . 15386 12 Burkhard Rost . . . 15386 13 Gaetano Montelione . T. . 15386 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 . 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 15386 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15386 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 317 15386 '15N chemical shifts' 75 15386 '1H chemical shifts' 514 15386 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 3 . . 2011-05-18 2007-07-17 update BMRB 'update entry citation' 15386 2 . . 2009-06-18 2007-07-17 update BMRB 'added time domain data' 15386 1 . . 2007-08-13 2007-07-17 original author 'original release' 15386 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15386 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20979070 _Citation.Full_citation . _Citation.Title 'Solution NMR structure of the plasmid-encoded fimbriae regulatory protein PefI from Salmonella enterica serovar Typhimurium.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 79 _Citation.Journal_issue 1 _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 335 _Citation.Page_last 339 _Citation.Year 2011 _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 James Aramini . M. . 15386 1 2 Paolo Rossi . . . 15386 1 3 John Cort . R. . 15386 1 4 Li-Chung Ma . . . 15386 1 5 Rong Xiao . . . 15386 1 6 Thomas Acton . B. . 15386 1 7 Gaetano Montelione . T. . 15386 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 15386 1 solution 15386 1 structure 15386 1 winged-HTH 15386 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15386 _Assembly.ID 1 _Assembly.Name str82 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8689.014 _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 str82 1 $Str82 A . yes native no no . . . 15386 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'transcription regulatory protein' 15386 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Str82 _Entity.Sf_category entity _Entity.Sf_framecode Str82 _Entity.Entry_ID 15386 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Str82 _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 ; MSESIVTKIISIVQERQNMD DGAPVKTRDIADAAGLSIYQ VRLYLEQLHDVGVLEKVNAG KGVPGLWRLLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'C-terminal EHHHHHH tag starting at residue 71.' _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 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8689.014 _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 2JT1 . "Solution Nmr Structure Of Pefi (Plasmid-Encoded Fimbriae Regulatory) Protein From Salmonella Typhimurium. Northeast Structural " . . . . . 100.00 77 100.00 100.00 2.50e-47 . . . . 15386 1 2 no DBJ BAJ39680 . "plasmid-encoded fimbriae [Salmonella enterica subsp. enterica serovar Typhimurium str. T000240]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 3 no EMBL CAQ51408 . "regulator [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 4 no EMBL CBA11337 . "plasmid-encoded fimbriae [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 5 no EMBL CCF76797 . "plasmid-encoded fimbriae [Salmonella enterica subsp. enterica serovar Typhimurium str. SL1344]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 6 no EMBL CCW77296 . "plasmid-encoded fimbriae; regulatory [Salmonella enterica subsp. enterica serovar Typhimurium str. DT104]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 7 no EMBL CDM74116 . "plasmid-encoded fimbria (plasmid) [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 8 no GB AAC36964 . "pefI [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 9 no GB AAL23517 . "plasmid-encoded fimbriae; regulatory [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 10 no GB ACY86448 . "plasmid-encoded fimbriae; regulatory [Salmonella enterica subsp. enterica serovar Typhimurium str. 14028S]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 11 no GB ADX20475 . "plasmid-encoded fimbriae [Salmonella enterica subsp. enterica serovar Typhimurium str. ST4/74]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 12 no GB AEF10470 . "plasmid-encoded fimbriae; regulatory [Salmonella enterica subsp. enterica serovar Typhimurium str. UK-1]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 13 no REF NP_490505 . "regulator [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 14 no REF WP_000004313 . "regulator [Salmonella enterica]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 15 no REF WP_050195597 . "regulator [Salmonella enterica]" . . . . . 90.91 70 98.57 98.57 1.47e-40 . . . . 15386 1 16 no REF YP_003264374 . "plasmid-encoded fimbriae (plasmid) [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 17 no REF YP_008997526 . "plasmid-encoded fimbriae (plasmid) [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 90.91 70 100.00 100.00 9.94e-42 . . . . 15386 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'transcription regulatory protein' 15386 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 . 15386 1 2 . SER . 15386 1 3 . GLU . 15386 1 4 . SER . 15386 1 5 . ILE . 15386 1 6 . VAL . 15386 1 7 . THR . 15386 1 8 . LYS . 15386 1 9 . ILE . 15386 1 10 . ILE . 15386 1 11 . SER . 15386 1 12 . ILE . 15386 1 13 . VAL . 15386 1 14 . GLN . 15386 1 15 . GLU . 15386 1 16 . ARG . 15386 1 17 . GLN . 15386 1 18 . ASN . 15386 1 19 . MET . 15386 1 20 . ASP . 15386 1 21 . ASP . 15386 1 22 . GLY . 15386 1 23 . ALA . 15386 1 24 . PRO . 15386 1 25 . VAL . 15386 1 26 . LYS . 15386 1 27 . THR . 15386 1 28 . ARG . 15386 1 29 . ASP . 15386 1 30 . ILE . 15386 1 31 . ALA . 15386 1 32 . ASP . 15386 1 33 . ALA . 15386 1 34 . ALA . 15386 1 35 . GLY . 15386 1 36 . LEU . 15386 1 37 . SER . 15386 1 38 . ILE . 15386 1 39 . TYR . 15386 1 40 . GLN . 15386 1 41 . VAL . 15386 1 42 . ARG . 15386 1 43 . LEU . 15386 1 44 . TYR . 15386 1 45 . LEU . 15386 1 46 . GLU . 15386 1 47 . GLN . 15386 1 48 . LEU . 15386 1 49 . HIS . 15386 1 50 . ASP . 15386 1 51 . VAL . 15386 1 52 . GLY . 15386 1 53 . VAL . 15386 1 54 . LEU . 15386 1 55 . GLU . 15386 1 56 . LYS . 15386 1 57 . VAL . 15386 1 58 . ASN . 15386 1 59 . ALA . 15386 1 60 . GLY . 15386 1 61 . LYS . 15386 1 62 . GLY . 15386 1 63 . VAL . 15386 1 64 . PRO . 15386 1 65 . GLY . 15386 1 66 . LEU . 15386 1 67 . TRP . 15386 1 68 . ARG . 15386 1 69 . LEU . 15386 1 70 . LEU . 15386 1 71 . GLU . 15386 1 72 . HIS . 15386 1 73 . HIS . 15386 1 74 . HIS . 15386 1 75 . HIS . 15386 1 76 . HIS . 15386 1 77 . HIS . 15386 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 15386 1 . SER 2 2 15386 1 . GLU 3 3 15386 1 . SER 4 4 15386 1 . ILE 5 5 15386 1 . VAL 6 6 15386 1 . THR 7 7 15386 1 . LYS 8 8 15386 1 . ILE 9 9 15386 1 . ILE 10 10 15386 1 . SER 11 11 15386 1 . ILE 12 12 15386 1 . VAL 13 13 15386 1 . GLN 14 14 15386 1 . GLU 15 15 15386 1 . ARG 16 16 15386 1 . GLN 17 17 15386 1 . ASN 18 18 15386 1 . MET 19 19 15386 1 . ASP 20 20 15386 1 . ASP 21 21 15386 1 . GLY 22 22 15386 1 . ALA 23 23 15386 1 . PRO 24 24 15386 1 . VAL 25 25 15386 1 . LYS 26 26 15386 1 . THR 27 27 15386 1 . ARG 28 28 15386 1 . ASP 29 29 15386 1 . ILE 30 30 15386 1 . ALA 31 31 15386 1 . ASP 32 32 15386 1 . ALA 33 33 15386 1 . ALA 34 34 15386 1 . GLY 35 35 15386 1 . LEU 36 36 15386 1 . SER 37 37 15386 1 . ILE 38 38 15386 1 . TYR 39 39 15386 1 . GLN 40 40 15386 1 . VAL 41 41 15386 1 . ARG 42 42 15386 1 . LEU 43 43 15386 1 . TYR 44 44 15386 1 . LEU 45 45 15386 1 . GLU 46 46 15386 1 . GLN 47 47 15386 1 . LEU 48 48 15386 1 . HIS 49 49 15386 1 . ASP 50 50 15386 1 . VAL 51 51 15386 1 . GLY 52 52 15386 1 . VAL 53 53 15386 1 . LEU 54 54 15386 1 . GLU 55 55 15386 1 . LYS 56 56 15386 1 . VAL 57 57 15386 1 . ASN 58 58 15386 1 . ALA 59 59 15386 1 . GLY 60 60 15386 1 . LYS 61 61 15386 1 . GLY 62 62 15386 1 . VAL 63 63 15386 1 . PRO 64 64 15386 1 . GLY 65 65 15386 1 . LEU 66 66 15386 1 . TRP 67 67 15386 1 . ARG 68 68 15386 1 . LEU 69 69 15386 1 . LEU 70 70 15386 1 . GLU 71 71 15386 1 . HIS 72 72 15386 1 . HIS 73 73 15386 1 . HIS 74 74 15386 1 . HIS 75 75 15386 1 . HIS 76 76 15386 1 . HIS 77 77 15386 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 15386 _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 $Str82 . 602 organism . 'Salmonella typhimurium' 'Salmonella typhimurium' . . Bacteria . Salmonella typhimurium . . . . . . . . . . . . . . . . . . . . . 15386 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 15386 _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 $Str82 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)MGK . . . . . . . . . . . . . . . StR82-21.1 . . . 'pET21 vector' . . 15386 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15386 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Str82 '[U-100% 13C; U-100% 15N]' . . 1 $Str82 . . 0.72 . . mM . . . . 15386 1 2 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 15386 1 3 'sodium chloride' 'natural abundance' . . . . . . 450 . . mM . . . . 15386 1 4 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 15386 1 5 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 15386 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 15386 1 7 H2O . . . . . . . 95 . . % . . . . 15386 1 8 D2O . . . . . . . 5 . . % . . . . 15386 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15386 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Str82 '[U-5% 13C; U-100% 15N]' . . 1 $Str82 . . 0.46 . . mM . . . . 15386 2 2 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 15386 2 3 'sodium chloride' 'natural abundance' . . . . . . 450 . . mM . . . . 15386 2 4 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 15386 2 5 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 15386 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 15386 2 7 H2O . . . . . . . 95 . . % . . . . 15386 2 8 D2O . . . . . . . 5 . . % . . . . 15386 2 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 15386 _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' 450 . mM 15386 1 pH 5.5 . pH 15386 1 pressure 1 . atm 15386 1 temperature 293 . K 15386 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15386 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15386 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15386 1 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 15386 _Software.ID 2 _Software.Name AutoAssign _Software.Version 2.4.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 15386 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15386 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15386 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15386 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15386 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15386 _Software.ID 4 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15386 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15386 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15386 _Software.ID 5 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15386 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15386 5 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 15386 _Software.ID 6 _Software.Name AutoStruct _Software.Version 2.1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 15386 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15386 6 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 15386 _Software.ID 7 _Software.Name PSVS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 15386 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 15386 7 stop_ save_ save_PDBStat _Software.Sf_category software _Software.Sf_framecode PDBStat _Software.Entry_ID 15386 _Software.ID 8 _Software.Name PDBStat _Software.Version 5.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Tejero and Montelione' . . 15386 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'PDB analysis' 15386 8 stop_ save_ save_Procheck _Software.Sf_category software _Software.Sf_framecode Procheck _Software.Entry_ID 15386 _Software.ID 9 _Software.Name Procheck _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Th' . . 15386 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 15386 9 stop_ save_ save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID 15386 _Software.ID 10 _Software.Name MolProbity _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Richardson . . 15386 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 15386 10 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 15386 _Software.ID 11 _Software.Name Molmol _Software.Version 2K-2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 15386 11 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure visualization' 15386 11 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15386 _Software.ID 12 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15386 12 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15386 12 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 15386 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15386 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15386 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 15386 1 2 spectrometer_2 Bruker Avance . 600 . . . 15386 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 15386 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes 1 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 2 '2D 1H-13C HSQC (aliph)' yes 2 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 3 '3D HNCO' yes 3 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 4 '3D HN(CA)CO' yes 4 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 5 '3D HNCACB' yes 5 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 6 '3D HN(CO)CACB' yes 6 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 7 '3D HBHA(CO)NH' yes 7 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 8 '3D simultaneous CN-NOESY' yes 8 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 8 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 9 '3D CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 9 '3D HNHA' yes 9 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 10 '3D 1H-13C NOESY aromatic' yes 10 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 11 '2D 1H-13C HSQC (arom)' yes 11 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15386 1 13 '2D 1H-13C HSQC stereospecific Leu/Val methyl' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15386 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 15386 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.6738_StR82_hsqcetf3gpsi.fid/' . . . . . . . 15386 1 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.6738_StR82_hsqcetf3gpsi.fid/' . . . . . . . 15386 1 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.6738_StR82_hsqcetf3gpsi.fid/' . . . . . . . 15386 1 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.6738_StR82_hsqcetf3gpsi.fid/' . . . . . . . 15386 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 15386 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-13C HSQC (aliph)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.821_StR82_hsqcetgp.fid/' . . . . . . . 15386 2 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.821_StR82_hsqcetgp.fid/' . . . . . . . 15386 2 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.821_StR82_hsqcetgp.fid/' . . . . . . . 15386 2 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.821_StR82_hsqcetgp.fid/' . . . . . . . 15386 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 15386 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.8644_StR82_hncogp3d.fid/' . . . . . . . 15386 3 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.8644_StR82_hncogp3d.fid/' . . . . . . . 15386 3 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.8644_StR82_hncogp3d.fid/' . . . . . . . 15386 3 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.8644_StR82_hncogp3d.fid/' . . . . . . . 15386 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 15386 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HN(CA)CO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.1794_StR82_hncacogp3d.fid/' . . . . . . . 15386 4 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.1794_StR82_hncacogp3d.fid/' . . . . . . . 15386 4 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.1794_StR82_hncacogp3d.fid/' . . . . . . . 15386 4 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.1794_StR82_hncacogp3d.fid/' . . . . . . . 15386 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 15386 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.3865_StR82_hncacbgp3d.fid/' . . . . . . . 15386 5 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.3865_StR82_hncacbgp3d.fid/' . . . . . . . 15386 5 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.3865_StR82_hncacbgp3d.fid/' . . . . . . . 15386 5 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.3865_StR82_hncacbgp3d.fid/' . . . . . . . 15386 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 15386 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HN(CO)CACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.6791_StR82_hncocacbgp3d.fid/' . . . . . . . 15386 6 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.6791_StR82_hncocacbgp3d.fid/' . . . . . . . 15386 6 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.6791_StR82_hncocacbgp3d.fid/' . . . . . . . 15386 6 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.6791_StR82_hncocacbgp3d.fid/' . . . . . . . 15386 6 stop_ save_ save_NMR_spectrometer_expt_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7 _NMR_spec_expt.Entry_ID 15386 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HBHA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.8407_StR82_hbhaconhgp3d.fid/' . . . . . . . 15386 7 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.8407_StR82_hbhaconhgp3d.fid/' . . . . . . . 15386 7 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.8407_StR82_hbhaconhgp3d.fid/' . . . . . . . 15386 7 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.8407_StR82_hbhaconhgp3d.fid/' . . . . . . . 15386 7 stop_ save_ save_NMR_spectrometer_expt_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_8 _NMR_spec_expt.Entry_ID 15386 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D simultaneous CN-NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.4494_StR82_noesyhsqcgpsm3d.2_new2.fid/' . . . . . . . 15386 8 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.4494_StR82_noesyhsqcgpsm3d.2_new2.fid/' . . . . . . . 15386 8 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.4494_StR82_noesyhsqcgpsm3d.2_new2.fid/' . . . . . . . 15386 8 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.4494_StR82_noesyhsqcgpsm3d.2_new2.fid/' . . . . . . . 15386 8 stop_ save_ save_NMR_spectrometer_expt_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_9 _NMR_spec_expt.Entry_ID 15386 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.915_StR82_hnhagp3d.fid/' . . . . . . . 15386 9 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.915_StR82_hnhagp3d.fid/' . . . . . . . 15386 9 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.915_StR82_hnhagp3d.fid/' . . . . . . . 15386 9 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.915_StR82_hnhagp3d.fid/' . . . . . . . 15386 9 stop_ save_ save_NMR_spectrometer_expt_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_10 _NMR_spec_expt.Entry_ID 15386 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D 1H-13C NOESY aromatic' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.4178_StR82_noesyhsqcetgp3d_arom.fid/' . . . . . . . 15386 10 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.4178_StR82_noesyhsqcetgp3d_arom.fid/' . . . . . . . 15386 10 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.4178_StR82_noesyhsqcetgp3d_arom.fid/' . . . . . . . 15386 10 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.4178_StR82_noesyhsqcetgp3d_arom.fid/' . . . . . . . 15386 10 stop_ save_ save_NMR_spectrometer_expt_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_11 _NMR_spec_expt.Entry_ID 15386 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '2D 1H-13C HSQC (arom)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.1214_StR82_hsqcctetgpsp.fid/' . . . . . . . 15386 11 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.1214_StR82_hsqcctetgpsp.fid/' . . . . . . . 15386 11 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.1214_StR82_hsqcctetgpsp.fid/' . . . . . . . 15386 11 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15386/timedomain_data/JMA.I.1214_StR82_hsqcctetgpsp.fid/' . . . . . . . 15386 11 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 15386 _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 'separate tube (no insert) not similar to the experimental sample tube' cylindrical parallel . . . . . . 15386 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) not similar to the experimental sample tube' cylindrical parallel . . . . . . 15386 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 other cylindrical parallel . . . . . . 15386 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 15386 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 15386 1 2 '2D 1H-13C HSQC (aliph)' . . . 15386 1 3 '3D HNCO' . . . 15386 1 10 '3D simultaneous CN-NOESY' . . . 15386 1 14 '2D 1H-13C HSQC (arom)' . . . 15386 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 12 $SPARKY . . 15386 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER HA H 1 4.126 0.02 . 1 . . . . 2 SER HA . 15386 1 2 . 1 1 2 2 SER HB2 H 1 3.982 0.02 . 2 . . . . 2 SER HB2 . 15386 1 3 . 1 1 2 2 SER HB3 H 1 3.983 0.02 . 2 . . . . 2 SER HB3 . 15386 1 4 . 1 1 2 2 SER CA C 13 57.564 0.2 . 1 . . . . 2 SER CA . 15386 1 5 . 1 1 2 2 SER CB C 13 63.953 0.2 . 1 . . . . 2 SER CB . 15386 1 6 . 1 1 3 3 GLU HA H 1 4.408 0.02 . 1 . . . . 3 GLU HA . 15386 1 7 . 1 1 3 3 GLU HB2 H 1 2.092 0.02 . 2 . . . . 3 GLU HB2 . 15386 1 8 . 1 1 3 3 GLU HB3 H 1 1.988 0.02 . 2 . . . . 3 GLU HB3 . 15386 1 9 . 1 1 3 3 GLU HG2 H 1 2.307 0.02 . 2 . . . . 3 GLU HG2 . 15386 1 10 . 1 1 3 3 GLU HG3 H 1 2.307 0.02 . 2 . . . . 3 GLU HG3 . 15386 1 11 . 1 1 3 3 GLU C C 13 176.658 0.2 . 1 . . . . 3 GLU C . 15386 1 12 . 1 1 3 3 GLU CA C 13 56.802 0.2 . 1 . . . . 3 GLU CA . 15386 1 13 . 1 1 3 3 GLU CB C 13 30.674 0.2 . 1 . . . . 3 GLU CB . 15386 1 14 . 1 1 3 3 GLU CG C 13 36.300 0.2 . 1 . . . . 3 GLU CG . 15386 1 15 . 1 1 4 4 SER H H 1 8.650 0.02 . 1 . . . . 4 SER H . 15386 1 16 . 1 1 4 4 SER HA H 1 4.463 0.02 . 1 . . . . 4 SER HA . 15386 1 17 . 1 1 4 4 SER HB2 H 1 4.096 0.02 . 2 . . . . 4 SER HB2 . 15386 1 18 . 1 1 4 4 SER HB3 H 1 3.955 0.02 . 2 . . . . 4 SER HB3 . 15386 1 19 . 1 1 4 4 SER C C 13 175.949 0.2 . 1 . . . . 4 SER C . 15386 1 20 . 1 1 4 4 SER CA C 13 58.557 0.2 . 1 . . . . 4 SER CA . 15386 1 21 . 1 1 4 4 SER CB C 13 63.834 0.2 . 1 . . . . 4 SER CB . 15386 1 22 . 1 1 4 4 SER N N 15 118.042 0.2 . 1 . . . . 4 SER N . 15386 1 23 . 1 1 5 5 ILE H H 1 8.404 0.02 . 1 . . . . 5 ILE H . 15386 1 24 . 1 1 5 5 ILE HA H 1 3.902 0.02 . 1 . . . . 5 ILE HA . 15386 1 25 . 1 1 5 5 ILE HB H 1 1.704 0.02 . 1 . . . . 5 ILE HB . 15386 1 26 . 1 1 5 5 ILE HD11 H 1 0.869 0.02 . 1 . . . . 5 ILE HD1 . 15386 1 27 . 1 1 5 5 ILE HD12 H 1 0.869 0.02 . 1 . . . . 5 ILE HD1 . 15386 1 28 . 1 1 5 5 ILE HD13 H 1 0.869 0.02 . 1 . . . . 5 ILE HD1 . 15386 1 29 . 1 1 5 5 ILE HG12 H 1 1.262 0.02 . 2 . . . . 5 ILE HG12 . 15386 1 30 . 1 1 5 5 ILE HG13 H 1 1.148 0.02 . 2 . . . . 5 ILE HG13 . 15386 1 31 . 1 1 5 5 ILE HG21 H 1 0.384 0.02 . 1 . . . . 5 ILE HG2 . 15386 1 32 . 1 1 5 5 ILE HG22 H 1 0.384 0.02 . 1 . . . . 5 ILE HG2 . 15386 1 33 . 1 1 5 5 ILE HG23 H 1 0.384 0.02 . 1 . . . . 5 ILE HG2 . 15386 1 34 . 1 1 5 5 ILE C C 13 176.608 0.2 . 1 . . . . 5 ILE C . 15386 1 35 . 1 1 5 5 ILE CA C 13 62.662 0.2 . 1 . . . . 5 ILE CA . 15386 1 36 . 1 1 5 5 ILE CB C 13 37.622 0.2 . 1 . . . . 5 ILE CB . 15386 1 37 . 1 1 5 5 ILE CD1 C 13 13.053 0.2 . 1 . . . . 5 ILE CD1 . 15386 1 38 . 1 1 5 5 ILE CG1 C 13 29.087 0.2 . 1 . . . . 5 ILE CG1 . 15386 1 39 . 1 1 5 5 ILE CG2 C 13 17.734 0.2 . 1 . . . . 5 ILE CG2 . 15386 1 40 . 1 1 5 5 ILE N N 15 124.711 0.2 . 1 . . . . 5 ILE N . 15386 1 41 . 1 1 6 6 VAL H H 1 7.602 0.02 . 1 . . . . 6 VAL H . 15386 1 42 . 1 1 6 6 VAL HA H 1 3.293 0.02 . 1 . . . . 6 VAL HA . 15386 1 43 . 1 1 6 6 VAL HB H 1 2.029 0.02 . 1 . . . . 6 VAL HB . 15386 1 44 . 1 1 6 6 VAL HG11 H 1 0.950 0.02 . 1 . . . . 6 VAL HG1 . 15386 1 45 . 1 1 6 6 VAL HG12 H 1 0.950 0.02 . 1 . . . . 6 VAL HG1 . 15386 1 46 . 1 1 6 6 VAL HG13 H 1 0.950 0.02 . 1 . . . . 6 VAL HG1 . 15386 1 47 . 1 1 6 6 VAL HG21 H 1 0.997 0.02 . 1 . . . . 6 VAL HG2 . 15386 1 48 . 1 1 6 6 VAL HG22 H 1 0.997 0.02 . 1 . . . . 6 VAL HG2 . 15386 1 49 . 1 1 6 6 VAL HG23 H 1 0.997 0.02 . 1 . . . . 6 VAL HG2 . 15386 1 50 . 1 1 6 6 VAL C C 13 177.088 0.2 . 1 . . . . 6 VAL C . 15386 1 51 . 1 1 6 6 VAL CA C 13 67.180 0.2 . 1 . . . . 6 VAL CA . 15386 1 52 . 1 1 6 6 VAL CB C 13 31.517 0.2 . 1 . . . . 6 VAL CB . 15386 1 53 . 1 1 6 6 VAL CG1 C 13 22.019 0.2 . 1 . . . . 6 VAL CG1 . 15386 1 54 . 1 1 6 6 VAL CG2 C 13 23.052 0.2 . 1 . . . . 6 VAL CG2 . 15386 1 55 . 1 1 6 6 VAL N N 15 119.974 0.2 . 1 . . . . 6 VAL N . 15386 1 56 . 1 1 7 7 THR H H 1 7.515 0.02 . 1 . . . . 7 THR H . 15386 1 57 . 1 1 7 7 THR HA H 1 3.823 0.02 . 1 . . . . 7 THR HA . 15386 1 58 . 1 1 7 7 THR HB H 1 4.239 0.02 . 1 . . . . 7 THR HB . 15386 1 59 . 1 1 7 7 THR HG21 H 1 1.255 0.02 . 1 . . . . 7 THR HG2 . 15386 1 60 . 1 1 7 7 THR HG22 H 1 1.255 0.02 . 1 . . . . 7 THR HG2 . 15386 1 61 . 1 1 7 7 THR HG23 H 1 1.255 0.02 . 1 . . . . 7 THR HG2 . 15386 1 62 . 1 1 7 7 THR C C 13 176.978 0.2 . 1 . . . . 7 THR C . 15386 1 63 . 1 1 7 7 THR CA C 13 66.257 0.2 . 1 . . . . 7 THR CA . 15386 1 64 . 1 1 7 7 THR CB C 13 68.410 0.2 . 1 . . . . 7 THR CB . 15386 1 65 . 1 1 7 7 THR CG2 C 13 22.394 0.2 . 1 . . . . 7 THR CG2 . 15386 1 66 . 1 1 7 7 THR N N 15 114.177 0.2 . 1 . . . . 7 THR N . 15386 1 67 . 1 1 8 8 LYS H H 1 7.807 0.02 . 1 . . . . 8 LYS H . 15386 1 68 . 1 1 8 8 LYS HA H 1 4.066 0.02 . 1 . . . . 8 LYS HA . 15386 1 69 . 1 1 8 8 LYS HB2 H 1 1.970 0.02 . 2 . . . . 8 LYS HB2 . 15386 1 70 . 1 1 8 8 LYS HB3 H 1 1.947 0.02 . 2 . . . . 8 LYS HB3 . 15386 1 71 . 1 1 8 8 LYS HD2 H 1 1.687 0.02 . 2 . . . . 8 LYS HD2 . 15386 1 72 . 1 1 8 8 LYS HD3 H 1 1.687 0.02 . 2 . . . . 8 LYS HD3 . 15386 1 73 . 1 1 8 8 LYS HE2 H 1 2.920 0.02 . 2 . . . . 8 LYS HE2 . 15386 1 74 . 1 1 8 8 LYS HE3 H 1 2.920 0.02 . 2 . . . . 8 LYS HE3 . 15386 1 75 . 1 1 8 8 LYS HG2 H 1 1.474 0.02 . 2 . . . . 8 LYS HG2 . 15386 1 76 . 1 1 8 8 LYS HG3 H 1 1.388 0.02 . 2 . . . . 8 LYS HG3 . 15386 1 77 . 1 1 8 8 LYS C C 13 178.733 0.2 . 1 . . . . 8 LYS C . 15386 1 78 . 1 1 8 8 LYS CA C 13 59.338 0.2 . 1 . . . . 8 LYS CA . 15386 1 79 . 1 1 8 8 LYS CB C 13 32.002 0.2 . 1 . . . . 8 LYS CB . 15386 1 80 . 1 1 8 8 LYS CD C 13 29.090 0.2 . 1 . . . . 8 LYS CD . 15386 1 81 . 1 1 8 8 LYS CE C 13 42.072 0.2 . 1 . . . . 8 LYS CE . 15386 1 82 . 1 1 8 8 LYS CG C 13 24.684 0.2 . 1 . . . . 8 LYS CG . 15386 1 83 . 1 1 8 8 LYS N N 15 123.387 0.2 . 1 . . . . 8 LYS N . 15386 1 84 . 1 1 9 9 ILE H H 1 8.288 0.02 . 1 . . . . 9 ILE H . 15386 1 85 . 1 1 9 9 ILE HA H 1 3.421 0.02 . 1 . . . . 9 ILE HA . 15386 1 86 . 1 1 9 9 ILE HB H 1 1.873 0.02 . 1 . . . . 9 ILE HB . 15386 1 87 . 1 1 9 9 ILE HD11 H 1 0.502 0.02 . 1 . . . . 9 ILE HD1 . 15386 1 88 . 1 1 9 9 ILE HD12 H 1 0.502 0.02 . 1 . . . . 9 ILE HD1 . 15386 1 89 . 1 1 9 9 ILE HD13 H 1 0.502 0.02 . 1 . . . . 9 ILE HD1 . 15386 1 90 . 1 1 9 9 ILE HG12 H 1 1.578 0.02 . 2 . . . . 9 ILE HG12 . 15386 1 91 . 1 1 9 9 ILE HG13 H 1 0.733 0.02 . 2 . . . . 9 ILE HG13 . 15386 1 92 . 1 1 9 9 ILE HG21 H 1 0.528 0.02 . 1 . . . . 9 ILE HG2 . 15386 1 93 . 1 1 9 9 ILE HG22 H 1 0.528 0.02 . 1 . . . . 9 ILE HG2 . 15386 1 94 . 1 1 9 9 ILE HG23 H 1 0.528 0.02 . 1 . . . . 9 ILE HG2 . 15386 1 95 . 1 1 9 9 ILE C C 13 177.187 0.2 . 1 . . . . 9 ILE C . 15386 1 96 . 1 1 9 9 ILE CA C 13 65.772 0.2 . 1 . . . . 9 ILE CA . 15386 1 97 . 1 1 9 9 ILE CB C 13 37.183 0.2 . 1 . . . . 9 ILE CB . 15386 1 98 . 1 1 9 9 ILE CD1 C 13 13.877 0.2 . 1 . . . . 9 ILE CD1 . 15386 1 99 . 1 1 9 9 ILE CG1 C 13 29.432 0.2 . 1 . . . . 9 ILE CG1 . 15386 1 100 . 1 1 9 9 ILE CG2 C 13 17.100 0.2 . 1 . . . . 9 ILE CG2 . 15386 1 101 . 1 1 9 9 ILE N N 15 119.543 0.2 . 1 . . . . 9 ILE N . 15386 1 102 . 1 1 10 10 ILE H H 1 8.073 0.02 . 1 . . . . 10 ILE H . 15386 1 103 . 1 1 10 10 ILE HA H 1 3.305 0.02 . 1 . . . . 10 ILE HA . 15386 1 104 . 1 1 10 10 ILE HB H 1 1.863 0.02 . 1 . . . . 10 ILE HB . 15386 1 105 . 1 1 10 10 ILE HD11 H 1 0.806 0.02 . 1 . . . . 10 ILE HD1 . 15386 1 106 . 1 1 10 10 ILE HD12 H 1 0.806 0.02 . 1 . . . . 10 ILE HD1 . 15386 1 107 . 1 1 10 10 ILE HD13 H 1 0.806 0.02 . 1 . . . . 10 ILE HD1 . 15386 1 108 . 1 1 10 10 ILE HG12 H 1 1.836 0.02 . 2 . . . . 10 ILE HG12 . 15386 1 109 . 1 1 10 10 ILE HG13 H 1 0.717 0.02 . 2 . . . . 10 ILE HG13 . 15386 1 110 . 1 1 10 10 ILE HG21 H 1 0.856 0.02 . 1 . . . . 10 ILE HG2 . 15386 1 111 . 1 1 10 10 ILE HG22 H 1 0.856 0.02 . 1 . . . . 10 ILE HG2 . 15386 1 112 . 1 1 10 10 ILE HG23 H 1 0.856 0.02 . 1 . . . . 10 ILE HG2 . 15386 1 113 . 1 1 10 10 ILE C C 13 177.308 0.2 . 1 . . . . 10 ILE C . 15386 1 114 . 1 1 10 10 ILE CA C 13 66.704 0.2 . 1 . . . . 10 ILE CA . 15386 1 115 . 1 1 10 10 ILE CB C 13 37.840 0.2 . 1 . . . . 10 ILE CB . 15386 1 116 . 1 1 10 10 ILE CD1 C 13 13.801 0.2 . 1 . . . . 10 ILE CD1 . 15386 1 117 . 1 1 10 10 ILE CG1 C 13 29.746 0.2 . 1 . . . . 10 ILE CG1 . 15386 1 118 . 1 1 10 10 ILE CG2 C 13 17.153 0.2 . 1 . . . . 10 ILE CG2 . 15386 1 119 . 1 1 10 10 ILE N N 15 119.219 0.2 . 1 . . . . 10 ILE N . 15386 1 120 . 1 1 11 11 SER H H 1 7.861 0.02 . 1 . . . . 11 SER H . 15386 1 121 . 1 1 11 11 SER HA H 1 4.250 0.02 . 1 . . . . 11 SER HA . 15386 1 122 . 1 1 11 11 SER HB2 H 1 4.050 0.02 . 2 . . . . 11 SER HB2 . 15386 1 123 . 1 1 11 11 SER HB3 H 1 4.050 0.02 . 2 . . . . 11 SER HB3 . 15386 1 124 . 1 1 11 11 SER C C 13 176.918 0.2 . 1 . . . . 11 SER C . 15386 1 125 . 1 1 11 11 SER CA C 13 61.911 0.2 . 1 . . . . 11 SER CA . 15386 1 126 . 1 1 11 11 SER CB C 13 62.998 0.2 . 1 . . . . 11 SER CB . 15386 1 127 . 1 1 11 11 SER N N 15 113.959 0.2 . 1 . . . . 11 SER N . 15386 1 128 . 1 1 12 12 ILE H H 1 8.250 0.02 . 1 . . . . 12 ILE H . 15386 1 129 . 1 1 12 12 ILE HA H 1 3.801 0.02 . 1 . . . . 12 ILE HA . 15386 1 130 . 1 1 12 12 ILE HB H 1 1.990 0.02 . 1 . . . . 12 ILE HB . 15386 1 131 . 1 1 12 12 ILE HD11 H 1 0.741 0.02 . 1 . . . . 12 ILE HD1 . 15386 1 132 . 1 1 12 12 ILE HD12 H 1 0.741 0.02 . 1 . . . . 12 ILE HD1 . 15386 1 133 . 1 1 12 12 ILE HD13 H 1 0.741 0.02 . 1 . . . . 12 ILE HD1 . 15386 1 134 . 1 1 12 12 ILE HG12 H 1 1.837 0.02 . 2 . . . . 12 ILE HG12 . 15386 1 135 . 1 1 12 12 ILE HG13 H 1 1.038 0.02 . 2 . . . . 12 ILE HG13 . 15386 1 136 . 1 1 12 12 ILE HG21 H 1 0.894 0.02 . 1 . . . . 12 ILE HG2 . 15386 1 137 . 1 1 12 12 ILE HG22 H 1 0.894 0.02 . 1 . . . . 12 ILE HG2 . 15386 1 138 . 1 1 12 12 ILE HG23 H 1 0.894 0.02 . 1 . . . . 12 ILE HG2 . 15386 1 139 . 1 1 12 12 ILE C C 13 178.130 0.2 . 1 . . . . 12 ILE C . 15386 1 140 . 1 1 12 12 ILE CA C 13 65.023 0.2 . 1 . . . . 12 ILE CA . 15386 1 141 . 1 1 12 12 ILE CB C 13 38.195 0.2 . 1 . . . . 12 ILE CB . 15386 1 142 . 1 1 12 12 ILE CD1 C 13 14.524 0.2 . 1 . . . . 12 ILE CD1 . 15386 1 143 . 1 1 12 12 ILE CG1 C 13 29.079 0.2 . 1 . . . . 12 ILE CG1 . 15386 1 144 . 1 1 12 12 ILE CG2 C 13 18.313 0.2 . 1 . . . . 12 ILE CG2 . 15386 1 145 . 1 1 12 12 ILE N N 15 123.767 0.2 . 1 . . . . 12 ILE N . 15386 1 146 . 1 1 13 13 VAL H H 1 8.308 0.02 . 1 . . . . 13 VAL H . 15386 1 147 . 1 1 13 13 VAL HA H 1 3.435 0.02 . 1 . . . . 13 VAL HA . 15386 1 148 . 1 1 13 13 VAL HB H 1 2.095 0.02 . 1 . . . . 13 VAL HB . 15386 1 149 . 1 1 13 13 VAL HG11 H 1 0.941 0.02 . 1 . . . . 13 VAL HG1 . 15386 1 150 . 1 1 13 13 VAL HG12 H 1 0.941 0.02 . 1 . . . . 13 VAL HG1 . 15386 1 151 . 1 1 13 13 VAL HG13 H 1 0.941 0.02 . 1 . . . . 13 VAL HG1 . 15386 1 152 . 1 1 13 13 VAL HG21 H 1 0.875 0.02 . 1 . . . . 13 VAL HG2 . 15386 1 153 . 1 1 13 13 VAL HG22 H 1 0.875 0.02 . 1 . . . . 13 VAL HG2 . 15386 1 154 . 1 1 13 13 VAL HG23 H 1 0.875 0.02 . 1 . . . . 13 VAL HG2 . 15386 1 155 . 1 1 13 13 VAL C C 13 177.283 0.2 . 1 . . . . 13 VAL C . 15386 1 156 . 1 1 13 13 VAL CA C 13 67.693 0.2 . 1 . . . . 13 VAL CA . 15386 1 157 . 1 1 13 13 VAL CB C 13 31.139 0.2 . 1 . . . . 13 VAL CB . 15386 1 158 . 1 1 13 13 VAL CG1 C 13 22.325 0.2 . 1 . . . . 13 VAL CG1 . 15386 1 159 . 1 1 13 13 VAL CG2 C 13 23.005 0.2 . 1 . . . . 13 VAL CG2 . 15386 1 160 . 1 1 13 13 VAL N N 15 120.066 0.2 . 1 . . . . 13 VAL N . 15386 1 161 . 1 1 14 14 GLN H H 1 8.612 0.02 . 1 . . . . 14 GLN H . 15386 1 162 . 1 1 14 14 GLN HA H 1 3.831 0.02 . 1 . . . . 14 GLN HA . 15386 1 163 . 1 1 14 14 GLN HB2 H 1 2.208 0.02 . 2 . . . . 14 GLN HB2 . 15386 1 164 . 1 1 14 14 GLN HB3 H 1 2.148 0.02 . 2 . . . . 14 GLN HB3 . 15386 1 165 . 1 1 14 14 GLN HE21 H 1 7.373 0.02 . 1 . . . . 14 GLN HE21 . 15386 1 166 . 1 1 14 14 GLN HE22 H 1 6.899 0.02 . 1 . . . . 14 GLN HE22 . 15386 1 167 . 1 1 14 14 GLN HG2 H 1 2.315 0.02 . 2 . . . . 14 GLN HG2 . 15386 1 168 . 1 1 14 14 GLN HG3 H 1 2.315 0.02 . 2 . . . . 14 GLN HG3 . 15386 1 169 . 1 1 14 14 GLN C C 13 178.256 0.2 . 1 . . . . 14 GLN C . 15386 1 170 . 1 1 14 14 GLN CA C 13 59.660 0.2 . 1 . . . . 14 GLN CA . 15386 1 171 . 1 1 14 14 GLN CB C 13 29.456 0.2 . 1 . . . . 14 GLN CB . 15386 1 172 . 1 1 14 14 GLN CD C 13 179.843 0.2 . 1 . . . . 14 GLN CD . 15386 1 173 . 1 1 14 14 GLN CG C 13 34.152 0.2 . 1 . . . . 14 GLN CG . 15386 1 174 . 1 1 14 14 GLN N N 15 118.099 0.2 . 1 . . . . 14 GLN N . 15386 1 175 . 1 1 14 14 GLN NE2 N 15 112.194 0.2 . 1 . . . . 14 GLN NE2 . 15386 1 176 . 1 1 15 15 GLU H H 1 8.378 0.02 . 1 . . . . 15 GLU H . 15386 1 177 . 1 1 15 15 GLU HA H 1 4.110 0.02 . 1 . . . . 15 GLU HA . 15386 1 178 . 1 1 15 15 GLU HB2 H 1 2.201 0.02 . 2 . . . . 15 GLU HB2 . 15386 1 179 . 1 1 15 15 GLU HB3 H 1 2.152 0.02 . 2 . . . . 15 GLU HB3 . 15386 1 180 . 1 1 15 15 GLU HG2 H 1 2.405 0.02 . 2 . . . . 15 GLU HG2 . 15386 1 181 . 1 1 15 15 GLU HG3 H 1 2.306 0.02 . 2 . . . . 15 GLU HG3 . 15386 1 182 . 1 1 15 15 GLU C C 13 179.659 0.2 . 1 . . . . 15 GLU C . 15386 1 183 . 1 1 15 15 GLU CA C 13 59.476 0.2 . 1 . . . . 15 GLU CA . 15386 1 184 . 1 1 15 15 GLU CB C 13 29.725 0.2 . 1 . . . . 15 GLU CB . 15386 1 185 . 1 1 15 15 GLU CG C 13 36.361 0.2 . 1 . . . . 15 GLU CG . 15386 1 186 . 1 1 15 15 GLU N N 15 118.580 0.2 . 1 . . . . 15 GLU N . 15386 1 187 . 1 1 16 16 ARG H H 1 8.439 0.02 . 1 . . . . 16 ARG H . 15386 1 188 . 1 1 16 16 ARG HA H 1 4.157 0.02 . 1 . . . . 16 ARG HA . 15386 1 189 . 1 1 16 16 ARG HB2 H 1 2.089 0.02 . 2 . . . . 16 ARG HB2 . 15386 1 190 . 1 1 16 16 ARG HB3 H 1 2.022 0.02 . 2 . . . . 16 ARG HB3 . 15386 1 191 . 1 1 16 16 ARG HD2 H 1 3.261 0.02 . 2 . . . . 16 ARG HD2 . 15386 1 192 . 1 1 16 16 ARG HD3 H 1 3.158 0.02 . 2 . . . . 16 ARG HD3 . 15386 1 193 . 1 1 16 16 ARG HE H 1 7.804 0.02 . 1 . . . . 16 ARG HE . 15386 1 194 . 1 1 16 16 ARG HG2 H 1 1.878 0.02 . 2 . . . . 16 ARG HG2 . 15386 1 195 . 1 1 16 16 ARG HG3 H 1 1.722 0.02 . 2 . . . . 16 ARG HG3 . 15386 1 196 . 1 1 16 16 ARG C C 13 179.276 0.2 . 1 . . . . 16 ARG C . 15386 1 197 . 1 1 16 16 ARG CA C 13 58.141 0.2 . 1 . . . . 16 ARG CA . 15386 1 198 . 1 1 16 16 ARG CB C 13 29.434 0.2 . 1 . . . . 16 ARG CB . 15386 1 199 . 1 1 16 16 ARG CD C 13 42.212 0.2 . 1 . . . . 16 ARG CD . 15386 1 200 . 1 1 16 16 ARG CG C 13 27.416 0.2 . 1 . . . . 16 ARG CG . 15386 1 201 . 1 1 16 16 ARG N N 15 118.688 0.2 . 1 . . . . 16 ARG N . 15386 1 202 . 1 1 16 16 ARG NE N 15 83.84 0.2 . 1 . . . . 16 ARG NE . 15386 1 203 . 1 1 17 17 GLN H H 1 8.861 0.02 . 1 . . . . 17 GLN H . 15386 1 204 . 1 1 17 17 GLN HA H 1 4.236 0.02 . 1 . . . . 17 GLN HA . 15386 1 205 . 1 1 17 17 GLN HB2 H 1 2.322 0.02 . 2 . . . . 17 GLN HB2 . 15386 1 206 . 1 1 17 17 GLN HB3 H 1 2.029 0.02 . 2 . . . . 17 GLN HB3 . 15386 1 207 . 1 1 17 17 GLN HE21 H 1 7.181 0.02 . 1 . . . . 17 GLN HE21 . 15386 1 208 . 1 1 17 17 GLN HE22 H 1 7.026 0.02 . 1 . . . . 17 GLN HE22 . 15386 1 209 . 1 1 17 17 GLN HG2 H 1 2.497 0.02 . 2 . . . . 17 GLN HG2 . 15386 1 210 . 1 1 17 17 GLN HG3 H 1 2.497 0.02 . 2 . . . . 17 GLN HG3 . 15386 1 211 . 1 1 17 17 GLN C C 13 178.736 0.2 . 1 . . . . 17 GLN C . 15386 1 212 . 1 1 17 17 GLN CA C 13 59.683 0.2 . 1 . . . . 17 GLN CA . 15386 1 213 . 1 1 17 17 GLN CB C 13 29.960 0.2 . 1 . . . . 17 GLN CB . 15386 1 214 . 1 1 17 17 GLN CD C 13 179.841 0.2 . 1 . . . . 17 GLN CD . 15386 1 215 . 1 1 17 17 GLN CG C 13 35.013 0.2 . 1 . . . . 17 GLN CG . 15386 1 216 . 1 1 17 17 GLN N N 15 120.427 0.2 . 1 . . . . 17 GLN N . 15386 1 217 . 1 1 17 17 GLN NE2 N 15 109.177 0.2 . 1 . . . . 17 GLN NE2 . 15386 1 218 . 1 1 18 18 ASN H H 1 8.017 0.02 . 1 . . . . 18 ASN H . 15386 1 219 . 1 1 18 18 ASN HA H 1 4.605 0.02 . 1 . . . . 18 ASN HA . 15386 1 220 . 1 1 18 18 ASN HB2 H 1 3.009 0.02 . 2 . . . . 18 ASN HB2 . 15386 1 221 . 1 1 18 18 ASN HB3 H 1 2.941 0.02 . 2 . . . . 18 ASN HB3 . 15386 1 222 . 1 1 18 18 ASN HD21 H 1 7.729 0.02 . 1 . . . . 18 ASN HD21 . 15386 1 223 . 1 1 18 18 ASN HD22 H 1 7.034 0.02 . 1 . . . . 18 ASN HD22 . 15386 1 224 . 1 1 18 18 ASN C C 13 177.906 0.2 . 1 . . . . 18 ASN C . 15386 1 225 . 1 1 18 18 ASN CA C 13 55.375 0.2 . 1 . . . . 18 ASN CA . 15386 1 226 . 1 1 18 18 ASN CB C 13 38.383 0.2 . 1 . . . . 18 ASN CB . 15386 1 227 . 1 1 18 18 ASN CG C 13 176.518 0.2 . 1 . . . . 18 ASN CG . 15386 1 228 . 1 1 18 18 ASN N N 15 117.033 0.2 . 1 . . . . 18 ASN N . 15386 1 229 . 1 1 18 18 ASN ND2 N 15 112.236 0.2 . 1 . . . . 18 ASN ND2 . 15386 1 230 . 1 1 19 19 MET H H 1 7.994 0.02 . 1 . . . . 19 MET H . 15386 1 231 . 1 1 19 19 MET HA H 1 4.372 0.02 . 1 . . . . 19 MET HA . 15386 1 232 . 1 1 19 19 MET HB2 H 1 2.232 0.02 . 2 . . . . 19 MET HB2 . 15386 1 233 . 1 1 19 19 MET HB3 H 1 2.232 0.02 . 2 . . . . 19 MET HB3 . 15386 1 234 . 1 1 19 19 MET HG2 H 1 2.806 0.02 . 2 . . . . 19 MET HG2 . 15386 1 235 . 1 1 19 19 MET HG3 H 1 2.730 0.02 . 2 . . . . 19 MET HG3 . 15386 1 236 . 1 1 19 19 MET C C 13 176.518 0.2 . 1 . . . . 19 MET C . 15386 1 237 . 1 1 19 19 MET CA C 13 57.623 0.2 . 1 . . . . 19 MET CA . 15386 1 238 . 1 1 19 19 MET CB C 13 33.248 0.2 . 1 . . . . 19 MET CB . 15386 1 239 . 1 1 19 19 MET CG C 13 32.010 0.2 . 1 . . . . 19 MET CG . 15386 1 240 . 1 1 19 19 MET N N 15 119.320 0.2 . 1 . . . . 19 MET N . 15386 1 241 . 1 1 20 20 ASP H H 1 7.800 0.02 . 1 . . . . 20 ASP H . 15386 1 242 . 1 1 20 20 ASP HA H 1 4.990 0.02 . 1 . . . . 20 ASP HA . 15386 1 243 . 1 1 20 20 ASP HB2 H 1 3.021 0.02 . 2 . . . . 20 ASP HB2 . 15386 1 244 . 1 1 20 20 ASP HB3 H 1 2.565 0.02 . 2 . . . . 20 ASP HB3 . 15386 1 245 . 1 1 20 20 ASP C C 13 176.082 0.2 . 1 . . . . 20 ASP C . 15386 1 246 . 1 1 20 20 ASP CA C 13 53.796 0.2 . 1 . . . . 20 ASP CA . 15386 1 247 . 1 1 20 20 ASP CB C 13 40.409 0.2 . 1 . . . . 20 ASP CB . 15386 1 248 . 1 1 20 20 ASP N N 15 119.127 0.2 . 1 . . . . 20 ASP N . 15386 1 249 . 1 1 21 21 ASP H H 1 8.136 0.02 . 1 . . . . 21 ASP H . 15386 1 250 . 1 1 21 21 ASP HA H 1 4.497 0.02 . 1 . . . . 21 ASP HA . 15386 1 251 . 1 1 21 21 ASP HB2 H 1 3.000 0.02 . 2 . . . . 21 ASP HB2 . 15386 1 252 . 1 1 21 21 ASP HB3 H 1 2.633 0.02 . 2 . . . . 21 ASP HB3 . 15386 1 253 . 1 1 21 21 ASP C C 13 176.264 0.2 . 1 . . . . 21 ASP C . 15386 1 254 . 1 1 21 21 ASP CA C 13 55.508 0.2 . 1 . . . . 21 ASP CA . 15386 1 255 . 1 1 21 21 ASP CB C 13 40.063 0.2 . 1 . . . . 21 ASP CB . 15386 1 256 . 1 1 21 21 ASP N N 15 118.276 0.2 . 1 . . . . 21 ASP N . 15386 1 257 . 1 1 22 22 GLY H H 1 8.728 0.02 . 1 . . . . 22 GLY H . 15386 1 258 . 1 1 22 22 GLY HA2 H 1 4.189 0.02 . 2 . . . . 22 GLY HA2 . 15386 1 259 . 1 1 22 22 GLY HA3 H 1 3.683 0.02 . 2 . . . . 22 GLY HA3 . 15386 1 260 . 1 1 22 22 GLY C C 13 174.304 0.2 . 1 . . . . 22 GLY C . 15386 1 261 . 1 1 22 22 GLY CA C 13 45.629 0.2 . 1 . . . . 22 GLY CA . 15386 1 262 . 1 1 22 22 GLY N N 15 105.878 0.2 . 1 . . . . 22 GLY N . 15386 1 263 . 1 1 23 23 ALA H H 1 7.473 0.02 . 1 . . . . 23 ALA H . 15386 1 264 . 1 1 23 23 ALA HA H 1 4.519 0.02 . 1 . . . . 23 ALA HA . 15386 1 265 . 1 1 23 23 ALA HB1 H 1 1.541 0.02 . 1 . . . . 23 ALA HB . 15386 1 266 . 1 1 23 23 ALA HB2 H 1 1.541 0.02 . 1 . . . . 23 ALA HB . 15386 1 267 . 1 1 23 23 ALA HB3 H 1 1.541 0.02 . 1 . . . . 23 ALA HB . 15386 1 268 . 1 1 23 23 ALA C C 13 174.065 0.2 . 1 . . . . 23 ALA C . 15386 1 269 . 1 1 23 23 ALA CA C 13 51.142 0.2 . 1 . . . . 23 ALA CA . 15386 1 270 . 1 1 23 23 ALA CB C 13 18.283 0.2 . 1 . . . . 23 ALA CB . 15386 1 271 . 1 1 23 23 ALA N N 15 125.323 0.2 . 1 . . . . 23 ALA N . 15386 1 272 . 1 1 24 24 PRO HA H 1 4.590 0.02 . 1 . . . . 24 PRO HA . 15386 1 273 . 1 1 24 24 PRO HB2 H 1 1.882 0.02 . 2 . . . . 24 PRO HB2 . 15386 1 274 . 1 1 24 24 PRO HB3 H 1 1.828 0.02 . 2 . . . . 24 PRO HB3 . 15386 1 275 . 1 1 24 24 PRO HD2 H 1 3.853 0.02 . 2 . . . . 24 PRO HD2 . 15386 1 276 . 1 1 24 24 PRO HD3 H 1 3.652 0.02 . 2 . . . . 24 PRO HD3 . 15386 1 277 . 1 1 24 24 PRO HG2 H 1 1.997 0.02 . 2 . . . . 24 PRO HG2 . 15386 1 278 . 1 1 24 24 PRO HG3 H 1 1.871 0.02 . 2 . . . . 24 PRO HG3 . 15386 1 279 . 1 1 24 24 PRO C C 13 175.253 0.2 . 1 . . . . 24 PRO C . 15386 1 280 . 1 1 24 24 PRO CA C 13 62.186 0.2 . 1 . . . . 24 PRO CA . 15386 1 281 . 1 1 24 24 PRO CB C 13 32.931 0.2 . 1 . . . . 24 PRO CB . 15386 1 282 . 1 1 24 24 PRO CD C 13 49.816 0.2 . 1 . . . . 24 PRO CD . 15386 1 283 . 1 1 24 24 PRO CG C 13 27.755 0.2 . 1 . . . . 24 PRO CG . 15386 1 284 . 1 1 25 25 VAL H H 1 9.334 0.02 . 1 . . . . 25 VAL H . 15386 1 285 . 1 1 25 25 VAL HA H 1 4.378 0.02 . 1 . . . . 25 VAL HA . 15386 1 286 . 1 1 25 25 VAL HB H 1 2.104 0.02 . 1 . . . . 25 VAL HB . 15386 1 287 . 1 1 25 25 VAL HG11 H 1 1.143 0.02 . 1 . . . . 25 VAL HG1 . 15386 1 288 . 1 1 25 25 VAL HG12 H 1 1.143 0.02 . 1 . . . . 25 VAL HG1 . 15386 1 289 . 1 1 25 25 VAL HG13 H 1 1.143 0.02 . 1 . . . . 25 VAL HG1 . 15386 1 290 . 1 1 25 25 VAL HG21 H 1 1.221 0.02 . 1 . . . . 25 VAL HG2 . 15386 1 291 . 1 1 25 25 VAL HG22 H 1 1.221 0.02 . 1 . . . . 25 VAL HG2 . 15386 1 292 . 1 1 25 25 VAL HG23 H 1 1.221 0.02 . 1 . . . . 25 VAL HG2 . 15386 1 293 . 1 1 25 25 VAL C C 13 176.439 0.2 . 1 . . . . 25 VAL C . 15386 1 294 . 1 1 25 25 VAL CA C 13 61.482 0.2 . 1 . . . . 25 VAL CA . 15386 1 295 . 1 1 25 25 VAL CB C 13 34.781 0.2 . 1 . . . . 25 VAL CB . 15386 1 296 . 1 1 25 25 VAL CG1 C 13 22.791 0.2 . 1 . . . . 25 VAL CG1 . 15386 1 297 . 1 1 25 25 VAL CG2 C 13 22.609 0.2 . 1 . . . . 25 VAL CG2 . 15386 1 298 . 1 1 25 25 VAL N N 15 120.408 0.2 . 1 . . . . 25 VAL N . 15386 1 299 . 1 1 26 26 LYS H H 1 9.300 0.02 . 1 . . . . 26 LYS H . 15386 1 300 . 1 1 26 26 LYS HA H 1 4.982 0.02 . 1 . . . . 26 LYS HA . 15386 1 301 . 1 1 26 26 LYS HB2 H 1 2.163 0.02 . 2 . . . . 26 LYS HB2 . 15386 1 302 . 1 1 26 26 LYS HB3 H 1 1.842 0.02 . 2 . . . . 26 LYS HB3 . 15386 1 303 . 1 1 26 26 LYS HD2 H 1 1.810 0.02 . 2 . . . . 26 LYS HD2 . 15386 1 304 . 1 1 26 26 LYS HD3 H 1 1.748 0.02 . 2 . . . . 26 LYS HD3 . 15386 1 305 . 1 1 26 26 LYS HE2 H 1 3.058 0.02 . 2 . . . . 26 LYS HE2 . 15386 1 306 . 1 1 26 26 LYS HE3 H 1 3.058 0.02 . 2 . . . . 26 LYS HE3 . 15386 1 307 . 1 1 26 26 LYS HG2 H 1 1.697 0.02 . 2 . . . . 26 LYS HG2 . 15386 1 308 . 1 1 26 26 LYS HG3 H 1 1.587 0.02 . 2 . . . . 26 LYS HG3 . 15386 1 309 . 1 1 26 26 LYS C C 13 179.008 0.2 . 1 . . . . 26 LYS C . 15386 1 310 . 1 1 26 26 LYS CA C 13 56.908 0.2 . 1 . . . . 26 LYS CA . 15386 1 311 . 1 1 26 26 LYS CB C 13 34.071 0.2 . 1 . . . . 26 LYS CB . 15386 1 312 . 1 1 26 26 LYS CD C 13 29.651 0.2 . 1 . . . . 26 LYS CD . 15386 1 313 . 1 1 26 26 LYS CE C 13 42.029 0.2 . 1 . . . . 26 LYS CE . 15386 1 314 . 1 1 26 26 LYS CG C 13 25.579 0.2 . 1 . . . . 26 LYS CG . 15386 1 315 . 1 1 26 26 LYS N N 15 126.177 0.2 . 1 . . . . 26 LYS N . 15386 1 316 . 1 1 27 27 THR H H 1 8.618 0.02 . 1 . . . . 27 THR H . 15386 1 317 . 1 1 27 27 THR HA H 1 3.662 0.02 . 1 . . . . 27 THR HA . 15386 1 318 . 1 1 27 27 THR HB H 1 4.434 0.02 . 1 . . . . 27 THR HB . 15386 1 319 . 1 1 27 27 THR HG21 H 1 1.214 0.02 . 1 . . . . 27 THR HG2 . 15386 1 320 . 1 1 27 27 THR HG22 H 1 1.214 0.02 . 1 . . . . 27 THR HG2 . 15386 1 321 . 1 1 27 27 THR HG23 H 1 1.214 0.02 . 1 . . . . 27 THR HG2 . 15386 1 322 . 1 1 27 27 THR C C 13 176.442 0.2 . 1 . . . . 27 THR C . 15386 1 323 . 1 1 27 27 THR CA C 13 67.591 0.2 . 1 . . . . 27 THR CA . 15386 1 324 . 1 1 27 27 THR CB C 13 68.868 0.2 . 1 . . . . 27 THR CB . 15386 1 325 . 1 1 27 27 THR CG2 C 13 23.464 0.2 . 1 . . . . 27 THR CG2 . 15386 1 326 . 1 1 27 27 THR N N 15 119.020 0.2 . 1 . . . . 27 THR N . 15386 1 327 . 1 1 28 28 ARG H H 1 9.288 0.02 . 1 . . . . 28 ARG H . 15386 1 328 . 1 1 28 28 ARG HA H 1 3.879 0.02 . 1 . . . . 28 ARG HA . 15386 1 329 . 1 1 28 28 ARG HB2 H 1 2.045 0.02 . 2 . . . . 28 ARG HB2 . 15386 1 330 . 1 1 28 28 ARG HB3 H 1 1.757 0.02 . 2 . . . . 28 ARG HB3 . 15386 1 331 . 1 1 28 28 ARG HD2 H 1 3.305 0.02 . 2 . . . . 28 ARG HD2 . 15386 1 332 . 1 1 28 28 ARG HD3 H 1 3.249 0.02 . 2 . . . . 28 ARG HD3 . 15386 1 333 . 1 1 28 28 ARG HG2 H 1 1.804 0.02 . 2 . . . . 28 ARG HG2 . 15386 1 334 . 1 1 28 28 ARG HG3 H 1 1.684 0.02 . 2 . . . . 28 ARG HG3 . 15386 1 335 . 1 1 28 28 ARG C C 13 176.884 0.2 . 1 . . . . 28 ARG C . 15386 1 336 . 1 1 28 28 ARG CA C 13 59.431 0.2 . 1 . . . . 28 ARG CA . 15386 1 337 . 1 1 28 28 ARG CB C 13 29.953 0.2 . 1 . . . . 28 ARG CB . 15386 1 338 . 1 1 28 28 ARG CD C 13 43.326 0.2 . 1 . . . . 28 ARG CD . 15386 1 339 . 1 1 28 28 ARG CG C 13 26.615 0.2 . 1 . . . . 28 ARG CG . 15386 1 340 . 1 1 28 28 ARG N N 15 119.100 0.2 . 1 . . . . 28 ARG N . 15386 1 341 . 1 1 29 29 ASP H H 1 6.907 0.02 . 1 . . . . 29 ASP H . 15386 1 342 . 1 1 29 29 ASP HA H 1 4.550 0.02 . 1 . . . . 29 ASP HA . 15386 1 343 . 1 1 29 29 ASP HB2 H 1 2.841 0.02 . 2 . . . . 29 ASP HB2 . 15386 1 344 . 1 1 29 29 ASP HB3 H 1 2.632 0.02 . 2 . . . . 29 ASP HB3 . 15386 1 345 . 1 1 29 29 ASP C C 13 179.050 0.2 . 1 . . . . 29 ASP C . 15386 1 346 . 1 1 29 29 ASP CA C 13 57.262 0.2 . 1 . . . . 29 ASP CA . 15386 1 347 . 1 1 29 29 ASP CB C 13 40.191 0.2 . 1 . . . . 29 ASP CB . 15386 1 348 . 1 1 29 29 ASP N N 15 117.490 0.2 . 1 . . . . 29 ASP N . 15386 1 349 . 1 1 30 30 ILE H H 1 7.554 0.02 . 1 . . . . 30 ILE H . 15386 1 350 . 1 1 30 30 ILE HA H 1 3.595 0.02 . 1 . . . . 30 ILE HA . 15386 1 351 . 1 1 30 30 ILE HB H 1 1.886 0.02 . 1 . . . . 30 ILE HB . 15386 1 352 . 1 1 30 30 ILE HD11 H 1 0.599 0.02 . 1 . . . . 30 ILE HD1 . 15386 1 353 . 1 1 30 30 ILE HD12 H 1 0.599 0.02 . 1 . . . . 30 ILE HD1 . 15386 1 354 . 1 1 30 30 ILE HD13 H 1 0.599 0.02 . 1 . . . . 30 ILE HD1 . 15386 1 355 . 1 1 30 30 ILE HG12 H 1 1.839 0.02 . 2 . . . . 30 ILE HG12 . 15386 1 356 . 1 1 30 30 ILE HG13 H 1 0.621 0.02 . 2 . . . . 30 ILE HG13 . 15386 1 357 . 1 1 30 30 ILE HG21 H 1 0.743 0.02 . 1 . . . . 30 ILE HG2 . 15386 1 358 . 1 1 30 30 ILE HG22 H 1 0.743 0.02 . 1 . . . . 30 ILE HG2 . 15386 1 359 . 1 1 30 30 ILE HG23 H 1 0.743 0.02 . 1 . . . . 30 ILE HG2 . 15386 1 360 . 1 1 30 30 ILE C C 13 176.907 0.2 . 1 . . . . 30 ILE C . 15386 1 361 . 1 1 30 30 ILE CA C 13 65.002 0.2 . 1 . . . . 30 ILE CA . 15386 1 362 . 1 1 30 30 ILE CB C 13 37.999 0.2 . 1 . . . . 30 ILE CB . 15386 1 363 . 1 1 30 30 ILE CD1 C 13 15.391 0.2 . 1 . . . . 30 ILE CD1 . 15386 1 364 . 1 1 30 30 ILE CG1 C 13 29.091 0.2 . 1 . . . . 30 ILE CG1 . 15386 1 365 . 1 1 30 30 ILE CG2 C 13 18.596 0.2 . 1 . . . . 30 ILE CG2 . 15386 1 366 . 1 1 30 30 ILE N N 15 120.978 0.2 . 1 . . . . 30 ILE N . 15386 1 367 . 1 1 31 31 ALA H H 1 8.269 0.02 . 1 . . . . 31 ALA H . 15386 1 368 . 1 1 31 31 ALA HA H 1 3.720 0.02 . 1 . . . . 31 ALA HA . 15386 1 369 . 1 1 31 31 ALA HB1 H 1 1.465 0.02 . 1 . . . . 31 ALA HB . 15386 1 370 . 1 1 31 31 ALA HB2 H 1 1.465 0.02 . 1 . . . . 31 ALA HB . 15386 1 371 . 1 1 31 31 ALA HB3 H 1 1.465 0.02 . 1 . . . . 31 ALA HB . 15386 1 372 . 1 1 31 31 ALA C C 13 179.170 0.2 . 1 . . . . 31 ALA C . 15386 1 373 . 1 1 31 31 ALA CA C 13 56.354 0.2 . 1 . . . . 31 ALA CA . 15386 1 374 . 1 1 31 31 ALA CB C 13 17.843 0.2 . 1 . . . . 31 ALA CB . 15386 1 375 . 1 1 31 31 ALA N N 15 121.171 0.2 . 1 . . . . 31 ALA N . 15386 1 376 . 1 1 32 32 ASP H H 1 8.293 0.02 . 1 . . . . 32 ASP H . 15386 1 377 . 1 1 32 32 ASP HA H 1 4.422 0.02 . 1 . . . . 32 ASP HA . 15386 1 378 . 1 1 32 32 ASP HB2 H 1 2.814 0.02 . 2 . . . . 32 ASP HB2 . 15386 1 379 . 1 1 32 32 ASP HB3 H 1 2.728 0.02 . 2 . . . . 32 ASP HB3 . 15386 1 380 . 1 1 32 32 ASP C C 13 179.136 0.2 . 1 . . . . 32 ASP C . 15386 1 381 . 1 1 32 32 ASP CA C 13 57.109 0.2 . 1 . . . . 32 ASP CA . 15386 1 382 . 1 1 32 32 ASP CB C 13 40.523 0.2 . 1 . . . . 32 ASP CB . 15386 1 383 . 1 1 32 32 ASP N N 15 116.467 0.2 . 1 . . . . 32 ASP N . 15386 1 384 . 1 1 33 33 ALA H H 1 7.536 0.02 . 1 . . . . 33 ALA H . 15386 1 385 . 1 1 33 33 ALA HA H 1 4.222 0.02 . 1 . . . . 33 ALA HA . 15386 1 386 . 1 1 33 33 ALA HB1 H 1 1.529 0.02 . 1 . . . . 33 ALA HB . 15386 1 387 . 1 1 33 33 ALA HB2 H 1 1.529 0.02 . 1 . . . . 33 ALA HB . 15386 1 388 . 1 1 33 33 ALA HB3 H 1 1.529 0.02 . 1 . . . . 33 ALA HB . 15386 1 389 . 1 1 33 33 ALA C C 13 179.056 0.2 . 1 . . . . 33 ALA C . 15386 1 390 . 1 1 33 33 ALA CA C 13 54.469 0.2 . 1 . . . . 33 ALA CA . 15386 1 391 . 1 1 33 33 ALA CB C 13 19.085 0.2 . 1 . . . . 33 ALA CB . 15386 1 392 . 1 1 33 33 ALA N N 15 120.859 0.2 . 1 . . . . 33 ALA N . 15386 1 393 . 1 1 34 34 ALA H H 1 8.296 0.02 . 1 . . . . 34 ALA H . 15386 1 394 . 1 1 34 34 ALA HA H 1 4.101 0.02 . 1 . . . . 34 ALA HA . 15386 1 395 . 1 1 34 34 ALA HB1 H 1 1.243 0.02 . 1 . . . . 34 ALA HB . 15386 1 396 . 1 1 34 34 ALA HB2 H 1 1.243 0.02 . 1 . . . . 34 ALA HB . 15386 1 397 . 1 1 34 34 ALA HB3 H 1 1.243 0.02 . 1 . . . . 34 ALA HB . 15386 1 398 . 1 1 34 34 ALA C C 13 176.912 0.2 . 1 . . . . 34 ALA C . 15386 1 399 . 1 1 34 34 ALA CA C 13 52.380 0.2 . 1 . . . . 34 ALA CA . 15386 1 400 . 1 1 34 34 ALA CB C 13 18.817 0.2 . 1 . . . . 34 ALA CB . 15386 1 401 . 1 1 34 34 ALA N N 15 118.203 0.2 . 1 . . . . 34 ALA N . 15386 1 402 . 1 1 35 35 GLY H H 1 7.911 0.02 . 1 . . . . 35 GLY H . 15386 1 403 . 1 1 35 35 GLY HA2 H 1 3.968 0.02 . 2 . . . . 35 GLY HA2 . 15386 1 404 . 1 1 35 35 GLY HA3 H 1 3.968 0.02 . 2 . . . . 35 GLY HA3 . 15386 1 405 . 1 1 35 35 GLY C C 13 174.374 0.2 . 1 . . . . 35 GLY C . 15386 1 406 . 1 1 35 35 GLY CA C 13 46.388 0.2 . 1 . . . . 35 GLY CA . 15386 1 407 . 1 1 35 35 GLY N N 15 107.752 0.2 . 1 . . . . 35 GLY N . 15386 1 408 . 1 1 36 36 LEU H H 1 7.758 0.02 . 1 . . . . 36 LEU H . 15386 1 409 . 1 1 36 36 LEU HA H 1 4.887 0.02 . 1 . . . . 36 LEU HA . 15386 1 410 . 1 1 36 36 LEU HB2 H 1 1.699 0.02 . 2 . . . . 36 LEU HB2 . 15386 1 411 . 1 1 36 36 LEU HB3 H 1 1.334 0.02 . 2 . . . . 36 LEU HB3 . 15386 1 412 . 1 1 36 36 LEU HD11 H 1 0.784 0.02 . 1 . . . . 36 LEU HD1 . 15386 1 413 . 1 1 36 36 LEU HD12 H 1 0.784 0.02 . 1 . . . . 36 LEU HD1 . 15386 1 414 . 1 1 36 36 LEU HD13 H 1 0.784 0.02 . 1 . . . . 36 LEU HD1 . 15386 1 415 . 1 1 36 36 LEU HD21 H 1 0.966 0.02 . 1 . . . . 36 LEU HD2 . 15386 1 416 . 1 1 36 36 LEU HD22 H 1 0.966 0.02 . 1 . . . . 36 LEU HD2 . 15386 1 417 . 1 1 36 36 LEU HD23 H 1 0.966 0.02 . 1 . . . . 36 LEU HD2 . 15386 1 418 . 1 1 36 36 LEU HG H 1 1.536 0.02 . 1 . . . . 36 LEU HG . 15386 1 419 . 1 1 36 36 LEU C C 13 175.941 0.2 . 1 . . . . 36 LEU C . 15386 1 420 . 1 1 36 36 LEU CA C 13 52.443 0.2 . 1 . . . . 36 LEU CA . 15386 1 421 . 1 1 36 36 LEU CB C 13 47.885 0.2 . 1 . . . . 36 LEU CB . 15386 1 422 . 1 1 36 36 LEU CD1 C 13 26.618 0.2 . 1 . . . . 36 LEU CD1 . 15386 1 423 . 1 1 36 36 LEU CD2 C 13 22.855 0.2 . 1 . . . . 36 LEU CD2 . 15386 1 424 . 1 1 36 36 LEU CG C 13 26.364 0.2 . 1 . . . . 36 LEU CG . 15386 1 425 . 1 1 36 36 LEU N N 15 118.719 0.2 . 1 . . . . 36 LEU N . 15386 1 426 . 1 1 37 37 SER H H 1 8.603 0.02 . 1 . . . . 37 SER H . 15386 1 427 . 1 1 37 37 SER HA H 1 4.565 0.02 . 1 . . . . 37 SER HA . 15386 1 428 . 1 1 37 37 SER HB2 H 1 4.409 0.02 . 2 . . . . 37 SER HB2 . 15386 1 429 . 1 1 37 37 SER HB3 H 1 4.105 0.02 . 2 . . . . 37 SER HB3 . 15386 1 430 . 1 1 37 37 SER C C 13 175.512 0.2 . 1 . . . . 37 SER C . 15386 1 431 . 1 1 37 37 SER CA C 13 57.262 0.2 . 1 . . . . 37 SER CA . 15386 1 432 . 1 1 37 37 SER CB C 13 65.155 0.2 . 1 . . . . 37 SER CB . 15386 1 433 . 1 1 37 37 SER N N 15 115.095 0.2 . 1 . . . . 37 SER N . 15386 1 434 . 1 1 38 38 ILE H H 1 8.822 0.02 . 1 . . . . 38 ILE H . 15386 1 435 . 1 1 38 38 ILE HA H 1 3.650 0.02 . 1 . . . . 38 ILE HA . 15386 1 436 . 1 1 38 38 ILE HB H 1 1.858 0.02 . 1 . . . . 38 ILE HB . 15386 1 437 . 1 1 38 38 ILE HD11 H 1 0.868 0.02 . 1 . . . . 38 ILE HD1 . 15386 1 438 . 1 1 38 38 ILE HD12 H 1 0.868 0.02 . 1 . . . . 38 ILE HD1 . 15386 1 439 . 1 1 38 38 ILE HD13 H 1 0.868 0.02 . 1 . . . . 38 ILE HD1 . 15386 1 440 . 1 1 38 38 ILE HG12 H 1 1.492 0.02 . 2 . . . . 38 ILE HG12 . 15386 1 441 . 1 1 38 38 ILE HG13 H 1 1.167 0.02 . 2 . . . . 38 ILE HG13 . 15386 1 442 . 1 1 38 38 ILE HG21 H 1 0.854 0.02 . 1 . . . . 38 ILE HG2 . 15386 1 443 . 1 1 38 38 ILE HG22 H 1 0.854 0.02 . 1 . . . . 38 ILE HG2 . 15386 1 444 . 1 1 38 38 ILE HG23 H 1 0.854 0.02 . 1 . . . . 38 ILE HG2 . 15386 1 445 . 1 1 38 38 ILE C C 13 176.849 0.2 . 1 . . . . 38 ILE C . 15386 1 446 . 1 1 38 38 ILE CA C 13 64.557 0.2 . 1 . . . . 38 ILE CA . 15386 1 447 . 1 1 38 38 ILE CB C 13 37.451 0.2 . 1 . . . . 38 ILE CB . 15386 1 448 . 1 1 38 38 ILE CD1 C 13 13.086 0.2 . 1 . . . . 38 ILE CD1 . 15386 1 449 . 1 1 38 38 ILE CG1 C 13 29.180 0.2 . 1 . . . . 38 ILE CG1 . 15386 1 450 . 1 1 38 38 ILE CG2 C 13 17.196 0.2 . 1 . . . . 38 ILE CG2 . 15386 1 451 . 1 1 38 38 ILE N N 15 122.026 0.2 . 1 . . . . 38 ILE N . 15386 1 452 . 1 1 39 39 TYR H H 1 7.839 0.02 . 1 . . . . 39 TYR H . 15386 1 453 . 1 1 39 39 TYR HA H 1 4.112 0.02 . 1 . . . . 39 TYR HA . 15386 1 454 . 1 1 39 39 TYR HB2 H 1 3.122 0.02 . 2 . . . . 39 TYR HB2 . 15386 1 455 . 1 1 39 39 TYR HB3 H 1 2.971 0.02 . 2 . . . . 39 TYR HB3 . 15386 1 456 . 1 1 39 39 TYR HD1 H 1 7.116 0.02 . 3 . . . . 39 TYR HD1 . 15386 1 457 . 1 1 39 39 TYR HD2 H 1 7.116 0.02 . 3 . . . . 39 TYR HD2 . 15386 1 458 . 1 1 39 39 TYR HE1 H 1 6.871 0.02 . 3 . . . . 39 TYR HE1 . 15386 1 459 . 1 1 39 39 TYR HE2 H 1 6.871 0.02 . 3 . . . . 39 TYR HE2 . 15386 1 460 . 1 1 39 39 TYR C C 13 177.703 0.2 . 1 . . . . 39 TYR C . 15386 1 461 . 1 1 39 39 TYR CA C 13 60.856 0.2 . 1 . . . . 39 TYR CA . 15386 1 462 . 1 1 39 39 TYR CB C 13 38.402 0.2 . 1 . . . . 39 TYR CB . 15386 1 463 . 1 1 39 39 TYR CD1 C 13 133.142 0.2 . 3 . . . . 39 TYR CD1 . 15386 1 464 . 1 1 39 39 TYR CD2 C 13 133.142 0.2 . 3 . . . . 39 TYR CD2 . 15386 1 465 . 1 1 39 39 TYR CE1 C 13 118.460 0.2 . 3 . . . . 39 TYR CE1 . 15386 1 466 . 1 1 39 39 TYR CE2 C 13 118.460 0.2 . 3 . . . . 39 TYR CE2 . 15386 1 467 . 1 1 39 39 TYR N N 15 118.759 0.2 . 1 . . . . 39 TYR N . 15386 1 468 . 1 1 40 40 GLN H H 1 7.687 0.02 . 1 . . . . 40 GLN H . 15386 1 469 . 1 1 40 40 GLN HA H 1 3.865 0.02 . 1 . . . . 40 GLN HA . 15386 1 470 . 1 1 40 40 GLN HB2 H 1 2.303 0.02 . 2 . . . . 40 GLN HB2 . 15386 1 471 . 1 1 40 40 GLN HB3 H 1 2.069 0.02 . 2 . . . . 40 GLN HB3 . 15386 1 472 . 1 1 40 40 GLN HE21 H 1 7.188 0.02 . 1 . . . . 40 GLN HE21 . 15386 1 473 . 1 1 40 40 GLN HE22 H 1 7.032 0.02 . 1 . . . . 40 GLN HE22 . 15386 1 474 . 1 1 40 40 GLN HG2 H 1 2.495 0.02 . 2 . . . . 40 GLN HG2 . 15386 1 475 . 1 1 40 40 GLN HG3 H 1 2.432 0.02 . 2 . . . . 40 GLN HG3 . 15386 1 476 . 1 1 40 40 GLN C C 13 178.735 0.2 . 1 . . . . 40 GLN C . 15386 1 477 . 1 1 40 40 GLN CA C 13 58.089 0.2 . 1 . . . . 40 GLN CA . 15386 1 478 . 1 1 40 40 GLN CB C 13 29.950 0.2 . 1 . . . . 40 GLN CB . 15386 1 479 . 1 1 40 40 GLN CD C 13 179.405 0.2 . 1 . . . . 40 GLN CD . 15386 1 480 . 1 1 40 40 GLN CG C 13 34.608 0.2 . 1 . . . . 40 GLN CG . 15386 1 481 . 1 1 40 40 GLN N N 15 116.772 0.2 . 1 . . . . 40 GLN N . 15386 1 482 . 1 1 40 40 GLN NE2 N 15 112.667 0.2 . 1 . . . . 40 GLN NE2 . 15386 1 483 . 1 1 41 41 VAL H H 1 8.494 0.02 . 1 . . . . 41 VAL H . 15386 1 484 . 1 1 41 41 VAL HA H 1 3.835 0.02 . 1 . . . . 41 VAL HA . 15386 1 485 . 1 1 41 41 VAL HB H 1 1.977 0.02 . 1 . . . . 41 VAL HB . 15386 1 486 . 1 1 41 41 VAL HG11 H 1 0.982 0.02 . 1 . . . . 41 VAL HG1 . 15386 1 487 . 1 1 41 41 VAL HG12 H 1 0.982 0.02 . 1 . . . . 41 VAL HG1 . 15386 1 488 . 1 1 41 41 VAL HG13 H 1 0.982 0.02 . 1 . . . . 41 VAL HG1 . 15386 1 489 . 1 1 41 41 VAL HG21 H 1 0.917 0.02 . 1 . . . . 41 VAL HG2 . 15386 1 490 . 1 1 41 41 VAL HG22 H 1 0.917 0.02 . 1 . . . . 41 VAL HG2 . 15386 1 491 . 1 1 41 41 VAL HG23 H 1 0.917 0.02 . 1 . . . . 41 VAL HG2 . 15386 1 492 . 1 1 41 41 VAL C C 13 176.977 0.2 . 1 . . . . 41 VAL C . 15386 1 493 . 1 1 41 41 VAL CA C 13 66.102 0.2 . 1 . . . . 41 VAL CA . 15386 1 494 . 1 1 41 41 VAL CB C 13 31.105 0.2 . 1 . . . . 41 VAL CB . 15386 1 495 . 1 1 41 41 VAL CG1 C 13 22.414 0.2 . 1 . . . . 41 VAL CG1 . 15386 1 496 . 1 1 41 41 VAL CG2 C 13 24.781 0.2 . 1 . . . . 41 VAL CG2 . 15386 1 497 . 1 1 41 41 VAL N N 15 117.192 0.2 . 1 . . . . 41 VAL N . 15386 1 498 . 1 1 42 42 ARG H H 1 8.179 0.02 . 1 . . . . 42 ARG H . 15386 1 499 . 1 1 42 42 ARG HA H 1 3.708 0.02 . 1 . . . . 42 ARG HA . 15386 1 500 . 1 1 42 42 ARG HB2 H 1 1.989 0.02 . 2 . . . . 42 ARG HB2 . 15386 1 501 . 1 1 42 42 ARG HB3 H 1 1.907 0.02 . 2 . . . . 42 ARG HB3 . 15386 1 502 . 1 1 42 42 ARG HD2 H 1 3.313 0.02 . 2 . . . . 42 ARG HD2 . 15386 1 503 . 1 1 42 42 ARG HD3 H 1 3.313 0.02 . 2 . . . . 42 ARG HD3 . 15386 1 504 . 1 1 42 42 ARG HG2 H 1 1.932 0.02 . 2 . . . . 42 ARG HG2 . 15386 1 505 . 1 1 42 42 ARG HG3 H 1 1.759 0.02 . 2 . . . . 42 ARG HG3 . 15386 1 506 . 1 1 42 42 ARG C C 13 177.570 0.2 . 1 . . . . 42 ARG C . 15386 1 507 . 1 1 42 42 ARG CA C 13 60.349 0.2 . 1 . . . . 42 ARG CA . 15386 1 508 . 1 1 42 42 ARG CB C 13 30.047 0.2 . 1 . . . . 42 ARG CB . 15386 1 509 . 1 1 42 42 ARG CD C 13 43.864 0.2 . 1 . . . . 42 ARG CD . 15386 1 510 . 1 1 42 42 ARG CG C 13 28.543 0.2 . 1 . . . . 42 ARG CG . 15386 1 511 . 1 1 42 42 ARG N N 15 120.574 0.2 . 1 . . . . 42 ARG N . 15386 1 512 . 1 1 43 43 LEU H H 1 6.982 0.02 . 1 . . . . 43 LEU H . 15386 1 513 . 1 1 43 43 LEU HA H 1 3.939 0.02 . 1 . . . . 43 LEU HA . 15386 1 514 . 1 1 43 43 LEU HB2 H 1 1.553 0.02 . 2 . . . . 43 LEU HB2 . 15386 1 515 . 1 1 43 43 LEU HB3 H 1 1.216 0.02 . 2 . . . . 43 LEU HB3 . 15386 1 516 . 1 1 43 43 LEU HD11 H 1 0.724 0.02 . 1 . . . . 43 LEU HD1 . 15386 1 517 . 1 1 43 43 LEU HD12 H 1 0.724 0.02 . 1 . . . . 43 LEU HD1 . 15386 1 518 . 1 1 43 43 LEU HD13 H 1 0.724 0.02 . 1 . . . . 43 LEU HD1 . 15386 1 519 . 1 1 43 43 LEU HD21 H 1 0.656 0.02 . 1 . . . . 43 LEU HD2 . 15386 1 520 . 1 1 43 43 LEU HD22 H 1 0.656 0.02 . 1 . . . . 43 LEU HD2 . 15386 1 521 . 1 1 43 43 LEU HD23 H 1 0.656 0.02 . 1 . . . . 43 LEU HD2 . 15386 1 522 . 1 1 43 43 LEU HG H 1 1.475 0.02 . 1 . . . . 43 LEU HG . 15386 1 523 . 1 1 43 43 LEU C C 13 180.397 0.2 . 1 . . . . 43 LEU C . 15386 1 524 . 1 1 43 43 LEU CA C 13 58.119 0.2 . 1 . . . . 43 LEU CA . 15386 1 525 . 1 1 43 43 LEU CB C 13 41.294 0.2 . 1 . . . . 43 LEU CB . 15386 1 526 . 1 1 43 43 LEU CD1 C 13 25.128 0.2 . 1 . . . . 43 LEU CD1 . 15386 1 527 . 1 1 43 43 LEU CD2 C 13 23.030 0.2 . 1 . . . . 43 LEU CD2 . 15386 1 528 . 1 1 43 43 LEU CG C 13 26.385 0.2 . 1 . . . . 43 LEU CG . 15386 1 529 . 1 1 43 43 LEU N N 15 117.189 0.2 . 1 . . . . 43 LEU N . 15386 1 530 . 1 1 44 44 TYR H H 1 7.026 0.02 . 1 . . . . 44 TYR H . 15386 1 531 . 1 1 44 44 TYR HA H 1 4.253 0.02 . 1 . . . . 44 TYR HA . 15386 1 532 . 1 1 44 44 TYR HB2 H 1 2.765 0.02 . 2 . . . . 44 TYR HB2 . 15386 1 533 . 1 1 44 44 TYR HB3 H 1 2.765 0.02 . 2 . . . . 44 TYR HB3 . 15386 1 534 . 1 1 44 44 TYR HD1 H 1 7.023 0.02 . 3 . . . . 44 TYR HD1 . 15386 1 535 . 1 1 44 44 TYR HD2 H 1 7.023 0.02 . 3 . . . . 44 TYR HD2 . 15386 1 536 . 1 1 44 44 TYR HE1 H 1 6.759 0.02 . 3 . . . . 44 TYR HE1 . 15386 1 537 . 1 1 44 44 TYR HE2 H 1 6.759 0.02 . 3 . . . . 44 TYR HE2 . 15386 1 538 . 1 1 44 44 TYR C C 13 178.411 0.2 . 1 . . . . 44 TYR C . 15386 1 539 . 1 1 44 44 TYR CA C 13 60.941 0.2 . 1 . . . . 44 TYR CA . 15386 1 540 . 1 1 44 44 TYR CB C 13 38.889 0.2 . 1 . . . . 44 TYR CB . 15386 1 541 . 1 1 44 44 TYR CD1 C 13 132.551 0.2 . 3 . . . . 44 TYR CD1 . 15386 1 542 . 1 1 44 44 TYR CD2 C 13 132.551 0.2 . 3 . . . . 44 TYR CD2 . 15386 1 543 . 1 1 44 44 TYR CE1 C 13 118.250 0.2 . 3 . . . . 44 TYR CE1 . 15386 1 544 . 1 1 44 44 TYR CE2 C 13 118.250 0.2 . 3 . . . . 44 TYR CE2 . 15386 1 545 . 1 1 44 44 TYR N N 15 117.020 0.2 . 1 . . . . 44 TYR N . 15386 1 546 . 1 1 45 45 LEU H H 1 8.429 0.02 . 1 . . . . 45 LEU H . 15386 1 547 . 1 1 45 45 LEU HA H 1 3.486 0.02 . 1 . . . . 45 LEU HA . 15386 1 548 . 1 1 45 45 LEU HB2 H 1 1.029 0.02 . 2 . . . . 45 LEU HB2 . 15386 1 549 . 1 1 45 45 LEU HB3 H 1 -0.659 0.02 . 2 . . . . 45 LEU HB3 . 15386 1 550 . 1 1 45 45 LEU HD11 H 1 -0.074 0.02 . 1 . . . . 45 LEU HD1 . 15386 1 551 . 1 1 45 45 LEU HD12 H 1 -0.074 0.02 . 1 . . . . 45 LEU HD1 . 15386 1 552 . 1 1 45 45 LEU HD13 H 1 -0.074 0.02 . 1 . . . . 45 LEU HD1 . 15386 1 553 . 1 1 45 45 LEU HD21 H 1 -0.038 0.02 . 1 . . . . 45 LEU HD2 . 15386 1 554 . 1 1 45 45 LEU HD22 H 1 -0.038 0.02 . 1 . . . . 45 LEU HD2 . 15386 1 555 . 1 1 45 45 LEU HD23 H 1 -0.038 0.02 . 1 . . . . 45 LEU HD2 . 15386 1 556 . 1 1 45 45 LEU HG H 1 1.495 0.02 . 1 . . . . 45 LEU HG . 15386 1 557 . 1 1 45 45 LEU C C 13 178.648 0.2 . 1 . . . . 45 LEU C . 15386 1 558 . 1 1 45 45 LEU CA C 13 57.915 0.2 . 1 . . . . 45 LEU CA . 15386 1 559 . 1 1 45 45 LEU CB C 13 39.073 0.2 . 1 . . . . 45 LEU CB . 15386 1 560 . 1 1 45 45 LEU CD1 C 13 26.434 0.2 . 1 . . . . 45 LEU CD1 . 15386 1 561 . 1 1 45 45 LEU CD2 C 13 22.317 0.2 . 1 . . . . 45 LEU CD2 . 15386 1 562 . 1 1 45 45 LEU CG C 13 25.320 0.2 . 1 . . . . 45 LEU CG . 15386 1 563 . 1 1 45 45 LEU N N 15 119.649 0.2 . 1 . . . . 45 LEU N . 15386 1 564 . 1 1 46 46 GLU H H 1 8.309 0.02 . 1 . . . . 46 GLU H . 15386 1 565 . 1 1 46 46 GLU HA H 1 4.286 0.02 . 1 . . . . 46 GLU HA . 15386 1 566 . 1 1 46 46 GLU HB2 H 1 2.227 0.02 . 2 . . . . 46 GLU HB2 . 15386 1 567 . 1 1 46 46 GLU HB3 H 1 2.113 0.02 . 2 . . . . 46 GLU HB3 . 15386 1 568 . 1 1 46 46 GLU HG2 H 1 2.575 0.02 . 2 . . . . 46 GLU HG2 . 15386 1 569 . 1 1 46 46 GLU HG3 H 1 2.575 0.02 . 2 . . . . 46 GLU HG3 . 15386 1 570 . 1 1 46 46 GLU C C 13 179.577 0.2 . 1 . . . . 46 GLU C . 15386 1 571 . 1 1 46 46 GLU CA C 13 59.570 0.2 . 1 . . . . 46 GLU CA . 15386 1 572 . 1 1 46 46 GLU CB C 13 29.034 0.2 . 1 . . . . 46 GLU CB . 15386 1 573 . 1 1 46 46 GLU CG C 13 36.216 0.2 . 1 . . . . 46 GLU CG . 15386 1 574 . 1 1 46 46 GLU N N 15 117.366 0.2 . 1 . . . . 46 GLU N . 15386 1 575 . 1 1 47 47 GLN H H 1 7.493 0.02 . 1 . . . . 47 GLN H . 15386 1 576 . 1 1 47 47 GLN HA H 1 4.243 0.02 . 1 . . . . 47 GLN HA . 15386 1 577 . 1 1 47 47 GLN HB2 H 1 2.319 0.02 . 2 . . . . 47 GLN HB2 . 15386 1 578 . 1 1 47 47 GLN HB3 H 1 2.264 0.02 . 2 . . . . 47 GLN HB3 . 15386 1 579 . 1 1 47 47 GLN HE21 H 1 7.309 0.02 . 1 . . . . 47 GLN HE21 . 15386 1 580 . 1 1 47 47 GLN HE22 H 1 6.632 0.02 . 1 . . . . 47 GLN HE22 . 15386 1 581 . 1 1 47 47 GLN HG2 H 1 2.642 0.02 . 2 . . . . 47 GLN HG2 . 15386 1 582 . 1 1 47 47 GLN HG3 H 1 2.425 0.02 . 2 . . . . 47 GLN HG3 . 15386 1 583 . 1 1 47 47 GLN C C 13 178.870 0.2 . 1 . . . . 47 GLN C . 15386 1 584 . 1 1 47 47 GLN CA C 13 59.581 0.2 . 1 . . . . 47 GLN CA . 15386 1 585 . 1 1 47 47 GLN CB C 13 28.300 0.2 . 1 . . . . 47 GLN CB . 15386 1 586 . 1 1 47 47 GLN CD C 13 179.805 0.2 . 1 . . . . 47 GLN CD . 15386 1 587 . 1 1 47 47 GLN CG C 13 34.050 0.2 . 1 . . . . 47 GLN CG . 15386 1 588 . 1 1 47 47 GLN N N 15 119.345 0.2 . 1 . . . . 47 GLN N . 15386 1 589 . 1 1 47 47 GLN NE2 N 15 109.772 0.2 . 1 . . . . 47 GLN NE2 . 15386 1 590 . 1 1 48 48 LEU H H 1 8.160 0.02 . 1 . . . . 48 LEU H . 15386 1 591 . 1 1 48 48 LEU HA H 1 4.211 0.02 . 1 . . . . 48 LEU HA . 15386 1 592 . 1 1 48 48 LEU HB2 H 1 2.086 0.02 . 2 . . . . 48 LEU HB2 . 15386 1 593 . 1 1 48 48 LEU HB3 H 1 1.159 0.02 . 2 . . . . 48 LEU HB3 . 15386 1 594 . 1 1 48 48 LEU HD11 H 1 0.727 0.02 . 1 . . . . 48 LEU HD1 . 15386 1 595 . 1 1 48 48 LEU HD12 H 1 0.727 0.02 . 1 . . . . 48 LEU HD1 . 15386 1 596 . 1 1 48 48 LEU HD13 H 1 0.727 0.02 . 1 . . . . 48 LEU HD1 . 15386 1 597 . 1 1 48 48 LEU HD21 H 1 0.805 0.02 . 1 . . . . 48 LEU HD2 . 15386 1 598 . 1 1 48 48 LEU HD22 H 1 0.805 0.02 . 1 . . . . 48 LEU HD2 . 15386 1 599 . 1 1 48 48 LEU HD23 H 1 0.805 0.02 . 1 . . . . 48 LEU HD2 . 15386 1 600 . 1 1 48 48 LEU HG H 1 1.924 0.02 . 1 . . . . 48 LEU HG . 15386 1 601 . 1 1 48 48 LEU C C 13 180.111 0.2 . 1 . . . . 48 LEU C . 15386 1 602 . 1 1 48 48 LEU CA C 13 57.179 0.2 . 1 . . . . 48 LEU CA . 15386 1 603 . 1 1 48 48 LEU CB C 13 42.067 0.2 . 1 . . . . 48 LEU CB . 15386 1 604 . 1 1 48 48 LEU CD1 C 13 25.409 0.2 . 1 . . . . 48 LEU CD1 . 15386 1 605 . 1 1 48 48 LEU CD2 C 13 22.628 0.2 . 1 . . . . 48 LEU CD2 . 15386 1 606 . 1 1 48 48 LEU CG C 13 27.107 0.2 . 1 . . . . 48 LEU CG . 15386 1 607 . 1 1 48 48 LEU N N 15 118.594 0.2 . 1 . . . . 48 LEU N . 15386 1 608 . 1 1 49 49 HIS H H 1 8.864 0.02 . 1 . . . . 49 HIS H . 15386 1 609 . 1 1 49 49 HIS HA H 1 5.162 0.02 . 1 . . . . 49 HIS HA . 15386 1 610 . 1 1 49 49 HIS HB2 H 1 3.909 0.02 . 2 . . . . 49 HIS HB2 . 15386 1 611 . 1 1 49 49 HIS HB3 H 1 3.430 0.02 . 2 . . . . 49 HIS HB3 . 15386 1 612 . 1 1 49 49 HIS HD2 H 1 7.614 0.02 . 1 . . . . 49 HIS HD2 . 15386 1 613 . 1 1 49 49 HIS C C 13 178.801 0.2 . 1 . . . . 49 HIS C . 15386 1 614 . 1 1 49 49 HIS CA C 13 58.397 0.2 . 1 . . . . 49 HIS CA . 15386 1 615 . 1 1 49 49 HIS CB C 13 29.631 0.2 . 1 . . . . 49 HIS CB . 15386 1 616 . 1 1 49 49 HIS CD2 C 13 122.86 0.2 . 1 . . . . 49 HIS CD2 . 15386 1 617 . 1 1 49 49 HIS N N 15 122.537 0.2 . 1 . . . . 49 HIS N . 15386 1 618 . 1 1 50 50 ASP H H 1 8.683 0.02 . 1 . . . . 50 ASP H . 15386 1 619 . 1 1 50 50 ASP HA H 1 4.356 0.02 . 1 . . . . 50 ASP HA . 15386 1 620 . 1 1 50 50 ASP HB2 H 1 3.084 0.02 . 2 . . . . 50 ASP HB2 . 15386 1 621 . 1 1 50 50 ASP HB3 H 1 2.819 0.02 . 2 . . . . 50 ASP HB3 . 15386 1 622 . 1 1 50 50 ASP C C 13 178.474 0.2 . 1 . . . . 50 ASP C . 15386 1 623 . 1 1 50 50 ASP CA C 13 57.744 0.2 . 1 . . . . 50 ASP CA . 15386 1 624 . 1 1 50 50 ASP CB C 13 40.575 0.2 . 1 . . . . 50 ASP CB . 15386 1 625 . 1 1 50 50 ASP N N 15 123.169 0.2 . 1 . . . . 50 ASP N . 15386 1 626 . 1 1 51 51 VAL H H 1 7.606 0.02 . 1 . . . . 51 VAL H . 15386 1 627 . 1 1 51 51 VAL HA H 1 4.514 0.02 . 1 . . . . 51 VAL HA . 15386 1 628 . 1 1 51 51 VAL HB H 1 2.542 0.02 . 1 . . . . 51 VAL HB . 15386 1 629 . 1 1 51 51 VAL HG11 H 1 1.081 0.02 . 1 . . . . 51 VAL HG1 . 15386 1 630 . 1 1 51 51 VAL HG12 H 1 1.081 0.02 . 1 . . . . 51 VAL HG1 . 15386 1 631 . 1 1 51 51 VAL HG13 H 1 1.081 0.02 . 1 . . . . 51 VAL HG1 . 15386 1 632 . 1 1 51 51 VAL HG21 H 1 1.160 0.02 . 1 . . . . 51 VAL HG2 . 15386 1 633 . 1 1 51 51 VAL HG22 H 1 1.160 0.02 . 1 . . . . 51 VAL HG2 . 15386 1 634 . 1 1 51 51 VAL HG23 H 1 1.160 0.02 . 1 . . . . 51 VAL HG2 . 15386 1 635 . 1 1 51 51 VAL C C 13 176.862 0.2 . 1 . . . . 51 VAL C . 15386 1 636 . 1 1 51 51 VAL CA C 13 61.590 0.2 . 1 . . . . 51 VAL CA . 15386 1 637 . 1 1 51 51 VAL CB C 13 31.423 0.2 . 1 . . . . 51 VAL CB . 15386 1 638 . 1 1 51 51 VAL CG1 C 13 21.296 0.2 . 1 . . . . 51 VAL CG1 . 15386 1 639 . 1 1 51 51 VAL CG2 C 13 19.733 0.2 . 1 . . . . 51 VAL CG2 . 15386 1 640 . 1 1 51 51 VAL N N 15 109.266 0.2 . 1 . . . . 51 VAL N . 15386 1 641 . 1 1 52 52 GLY H H 1 7.696 0.02 . 1 . . . . 52 GLY H . 15386 1 642 . 1 1 52 52 GLY HA2 H 1 4.172 0.02 . 2 . . . . 52 GLY HA2 . 15386 1 643 . 1 1 52 52 GLY HA3 H 1 3.938 0.02 . 2 . . . . 52 GLY HA3 . 15386 1 644 . 1 1 52 52 GLY C C 13 174.276 0.2 . 1 . . . . 52 GLY C . 15386 1 645 . 1 1 52 52 GLY CA C 13 46.228 0.2 . 1 . . . . 52 GLY CA . 15386 1 646 . 1 1 52 52 GLY N N 15 108.681 0.2 . 1 . . . . 52 GLY N . 15386 1 647 . 1 1 53 53 VAL H H 1 8.046 0.02 . 1 . . . . 53 VAL H . 15386 1 648 . 1 1 53 53 VAL HA H 1 4.079 0.02 . 1 . . . . 53 VAL HA . 15386 1 649 . 1 1 53 53 VAL HB H 1 1.940 0.02 . 1 . . . . 53 VAL HB . 15386 1 650 . 1 1 53 53 VAL HG11 H 1 0.891 0.02 . 1 . . . . 53 VAL HG1 . 15386 1 651 . 1 1 53 53 VAL HG12 H 1 0.891 0.02 . 1 . . . . 53 VAL HG1 . 15386 1 652 . 1 1 53 53 VAL HG13 H 1 0.891 0.02 . 1 . . . . 53 VAL HG1 . 15386 1 653 . 1 1 53 53 VAL HG21 H 1 0.927 0.02 . 1 . . . . 53 VAL HG2 . 15386 1 654 . 1 1 53 53 VAL HG22 H 1 0.927 0.02 . 1 . . . . 53 VAL HG2 . 15386 1 655 . 1 1 53 53 VAL HG23 H 1 0.927 0.02 . 1 . . . . 53 VAL HG2 . 15386 1 656 . 1 1 53 53 VAL C C 13 175.949 0.2 . 1 . . . . 53 VAL C . 15386 1 657 . 1 1 53 53 VAL CA C 13 64.063 0.2 . 1 . . . . 53 VAL CA . 15386 1 658 . 1 1 53 53 VAL CB C 13 33.160 0.2 . 1 . . . . 53 VAL CB . 15386 1 659 . 1 1 53 53 VAL CG1 C 13 21.189 0.2 . 1 . . . . 53 VAL CG1 . 15386 1 660 . 1 1 53 53 VAL CG2 C 13 22.541 0.2 . 1 . . . . 53 VAL CG2 . 15386 1 661 . 1 1 53 53 VAL N N 15 117.892 0.2 . 1 . . . . 53 VAL N . 15386 1 662 . 1 1 54 54 LEU H H 1 6.835 0.02 . 1 . . . . 54 LEU H . 15386 1 663 . 1 1 54 54 LEU HA H 1 5.348 0.02 . 1 . . . . 54 LEU HA . 15386 1 664 . 1 1 54 54 LEU HB2 H 1 1.806 0.02 . 2 . . . . 54 LEU HB2 . 15386 1 665 . 1 1 54 54 LEU HB3 H 1 1.515 0.02 . 2 . . . . 54 LEU HB3 . 15386 1 666 . 1 1 54 54 LEU HD11 H 1 0.782 0.02 . 1 . . . . 54 LEU HD1 . 15386 1 667 . 1 1 54 54 LEU HD12 H 1 0.782 0.02 . 1 . . . . 54 LEU HD1 . 15386 1 668 . 1 1 54 54 LEU HD13 H 1 0.782 0.02 . 1 . . . . 54 LEU HD1 . 15386 1 669 . 1 1 54 54 LEU HD21 H 1 0.877 0.02 . 1 . . . . 54 LEU HD2 . 15386 1 670 . 1 1 54 54 LEU HD22 H 1 0.877 0.02 . 1 . . . . 54 LEU HD2 . 15386 1 671 . 1 1 54 54 LEU HD23 H 1 0.877 0.02 . 1 . . . . 54 LEU HD2 . 15386 1 672 . 1 1 54 54 LEU HG H 1 1.578 0.02 . 1 . . . . 54 LEU HG . 15386 1 673 . 1 1 54 54 LEU C C 13 175.713 0.2 . 1 . . . . 54 LEU C . 15386 1 674 . 1 1 54 54 LEU CA C 13 52.194 0.2 . 1 . . . . 54 LEU CA . 15386 1 675 . 1 1 54 54 LEU CB C 13 46.733 0.2 . 1 . . . . 54 LEU CB . 15386 1 676 . 1 1 54 54 LEU CD1 C 13 28.461 0.2 . 1 . . . . 54 LEU CD1 . 15386 1 677 . 1 1 54 54 LEU CD2 C 13 25.149 0.2 . 1 . . . . 54 LEU CD2 . 15386 1 678 . 1 1 54 54 LEU CG C 13 27.399 0.2 . 1 . . . . 54 LEU CG . 15386 1 679 . 1 1 54 54 LEU N N 15 114.848 0.2 . 1 . . . . 54 LEU N . 15386 1 680 . 1 1 55 55 GLU H H 1 9.549 0.02 . 1 . . . . 55 GLU H . 15386 1 681 . 1 1 55 55 GLU HA H 1 4.826 0.02 . 1 . . . . 55 GLU HA . 15386 1 682 . 1 1 55 55 GLU HB2 H 1 1.962 0.02 . 2 . . . . 55 GLU HB2 . 15386 1 683 . 1 1 55 55 GLU HB3 H 1 1.962 0.02 . 2 . . . . 55 GLU HB3 . 15386 1 684 . 1 1 55 55 GLU HG2 H 1 2.259 0.02 . 2 . . . . 55 GLU HG2 . 15386 1 685 . 1 1 55 55 GLU HG3 H 1 1.994 0.02 . 2 . . . . 55 GLU HG3 . 15386 1 686 . 1 1 55 55 GLU C C 13 174.661 0.2 . 1 . . . . 55 GLU C . 15386 1 687 . 1 1 55 55 GLU CA C 13 54.637 0.2 . 1 . . . . 55 GLU CA . 15386 1 688 . 1 1 55 55 GLU CB C 13 32.891 0.2 . 1 . . . . 55 GLU CB . 15386 1 689 . 1 1 55 55 GLU CG C 13 36.073 0.2 . 1 . . . . 55 GLU CG . 15386 1 690 . 1 1 55 55 GLU N N 15 121.431 0.2 . 1 . . . . 55 GLU N . 15386 1 691 . 1 1 56 56 LYS H H 1 8.513 0.02 . 1 . . . . 56 LYS H . 15386 1 692 . 1 1 56 56 LYS HA H 1 4.151 0.02 . 1 . . . . 56 LYS HA . 15386 1 693 . 1 1 56 56 LYS HB2 H 1 1.208 0.02 . 2 . . . . 56 LYS HB2 . 15386 1 694 . 1 1 56 56 LYS HB3 H 1 0.788 0.02 . 2 . . . . 56 LYS HB3 . 15386 1 695 . 1 1 56 56 LYS HD2 H 1 1.209 0.02 . 2 . . . . 56 LYS HD2 . 15386 1 696 . 1 1 56 56 LYS HD3 H 1 1.209 0.02 . 2 . . . . 56 LYS HD3 . 15386 1 697 . 1 1 56 56 LYS HE2 H 1 2.577 0.02 . 2 . . . . 56 LYS HE2 . 15386 1 698 . 1 1 56 56 LYS HE3 H 1 2.397 0.02 . 2 . . . . 56 LYS HE3 . 15386 1 699 . 1 1 56 56 LYS HG2 H 1 0.525 0.02 . 2 . . . . 56 LYS HG2 . 15386 1 700 . 1 1 56 56 LYS HG3 H 1 0.039 0.02 . 2 . . . . 56 LYS HG3 . 15386 1 701 . 1 1 56 56 LYS C C 13 176.270 0.2 . 1 . . . . 56 LYS C . 15386 1 702 . 1 1 56 56 LYS CA C 13 54.890 0.2 . 1 . . . . 56 LYS CA . 15386 1 703 . 1 1 56 56 LYS CB C 13 33.162 0.2 . 1 . . . . 56 LYS CB . 15386 1 704 . 1 1 56 56 LYS CD C 13 29.719 0.2 . 1 . . . . 56 LYS CD . 15386 1 705 . 1 1 56 56 LYS CE C 13 41.943 0.2 . 1 . . . . 56 LYS CE . 15386 1 706 . 1 1 56 56 LYS CG C 13 25.006 0.2 . 1 . . . . 56 LYS CG . 15386 1 707 . 1 1 56 56 LYS N N 15 126.539 0.2 . 1 . . . . 56 LYS N . 15386 1 708 . 1 1 57 57 VAL H H 1 8.279 0.02 . 1 . . . . 57 VAL H . 15386 1 709 . 1 1 57 57 VAL HA H 1 3.820 0.02 . 1 . . . . 57 VAL HA . 15386 1 710 . 1 1 57 57 VAL HB H 1 1.648 0.02 . 1 . . . . 57 VAL HB . 15386 1 711 . 1 1 57 57 VAL HG11 H 1 0.810 0.02 . 1 . . . . 57 VAL HG1 . 15386 1 712 . 1 1 57 57 VAL HG12 H 1 0.810 0.02 . 1 . . . . 57 VAL HG1 . 15386 1 713 . 1 1 57 57 VAL HG13 H 1 0.810 0.02 . 1 . . . . 57 VAL HG1 . 15386 1 714 . 1 1 57 57 VAL HG21 H 1 0.681 0.02 . 1 . . . . 57 VAL HG2 . 15386 1 715 . 1 1 57 57 VAL HG22 H 1 0.681 0.02 . 1 . . . . 57 VAL HG2 . 15386 1 716 . 1 1 57 57 VAL HG23 H 1 0.681 0.02 . 1 . . . . 57 VAL HG2 . 15386 1 717 . 1 1 57 57 VAL C C 13 175.108 0.2 . 1 . . . . 57 VAL C . 15386 1 718 . 1 1 57 57 VAL CA C 13 62.834 0.2 . 1 . . . . 57 VAL CA . 15386 1 719 . 1 1 57 57 VAL CB C 13 32.549 0.2 . 1 . . . . 57 VAL CB . 15386 1 720 . 1 1 57 57 VAL CG1 C 13 20.782 0.2 . 1 . . . . 57 VAL CG1 . 15386 1 721 . 1 1 57 57 VAL CG2 C 13 21.099 0.2 . 1 . . . . 57 VAL CG2 . 15386 1 722 . 1 1 57 57 VAL N N 15 126.540 0.2 . 1 . . . . 57 VAL N . 15386 1 723 . 1 1 58 58 ASN H H 1 8.383 0.02 . 1 . . . . 58 ASN H . 15386 1 724 . 1 1 58 58 ASN HA H 1 4.612 0.02 . 1 . . . . 58 ASN HA . 15386 1 725 . 1 1 58 58 ASN HB2 H 1 2.758 0.02 . 2 . . . . 58 ASN HB2 . 15386 1 726 . 1 1 58 58 ASN HB3 H 1 2.758 0.02 . 2 . . . . 58 ASN HB3 . 15386 1 727 . 1 1 58 58 ASN HD21 H 1 7.511 0.02 . 1 . . . . 58 ASN HD21 . 15386 1 728 . 1 1 58 58 ASN HD22 H 1 6.969 0.02 . 1 . . . . 58 ASN HD22 . 15386 1 729 . 1 1 58 58 ASN C C 13 174.772 0.2 . 1 . . . . 58 ASN C . 15386 1 730 . 1 1 58 58 ASN CA C 13 52.575 0.2 . 1 . . . . 58 ASN CA . 15386 1 731 . 1 1 58 58 ASN CB C 13 38.502 0.2 . 1 . . . . 58 ASN CB . 15386 1 732 . 1 1 58 58 ASN CG C 13 177.088 0.2 . 1 . . . . 58 ASN CG . 15386 1 733 . 1 1 58 58 ASN N N 15 121.767 0.2 . 1 . . . . 58 ASN N . 15386 1 734 . 1 1 58 58 ASN ND2 N 15 112.519 0.2 . 1 . . . . 58 ASN ND2 . 15386 1 735 . 1 1 59 59 ALA H H 1 8.165 0.02 . 1 . . . . 59 ALA H . 15386 1 736 . 1 1 59 59 ALA HA H 1 4.251 0.02 . 1 . . . . 59 ALA HA . 15386 1 737 . 1 1 59 59 ALA HB1 H 1 1.334 0.02 . 1 . . . . 59 ALA HB . 15386 1 738 . 1 1 59 59 ALA HB2 H 1 1.334 0.02 . 1 . . . . 59 ALA HB . 15386 1 739 . 1 1 59 59 ALA HB3 H 1 1.334 0.02 . 1 . . . . 59 ALA HB . 15386 1 740 . 1 1 59 59 ALA C C 13 177.478 0.2 . 1 . . . . 59 ALA C . 15386 1 741 . 1 1 59 59 ALA CA C 13 52.490 0.2 . 1 . . . . 59 ALA CA . 15386 1 742 . 1 1 59 59 ALA CB C 13 19.724 0.2 . 1 . . . . 59 ALA CB . 15386 1 743 . 1 1 59 59 ALA N N 15 125.082 0.2 . 1 . . . . 59 ALA N . 15386 1 744 . 1 1 60 60 GLY H H 1 8.291 0.02 . 1 . . . . 60 GLY H . 15386 1 745 . 1 1 60 60 GLY HA2 H 1 4.165 0.02 . 2 . . . . 60 GLY HA2 . 15386 1 746 . 1 1 60 60 GLY HA3 H 1 3.853 0.02 . 2 . . . . 60 GLY HA3 . 15386 1 747 . 1 1 60 60 GLY C C 13 174.171 0.2 . 1 . . . . 60 GLY C . 15386 1 748 . 1 1 60 60 GLY CA C 13 44.994 0.2 . 1 . . . . 60 GLY CA . 15386 1 749 . 1 1 60 60 GLY N N 15 108.518 0.2 . 1 . . . . 60 GLY N . 15386 1 750 . 1 1 61 61 LYS H H 1 8.189 0.02 . 1 . . . . 61 LYS H . 15386 1 751 . 1 1 61 61 LYS HA H 1 4.320 0.02 . 1 . . . . 61 LYS HA . 15386 1 752 . 1 1 61 61 LYS HB2 H 1 1.887 0.02 . 2 . . . . 61 LYS HB2 . 15386 1 753 . 1 1 61 61 LYS HB3 H 1 1.808 0.02 . 2 . . . . 61 LYS HB3 . 15386 1 754 . 1 1 61 61 LYS HD2 H 1 1.687 0.02 . 2 . . . . 61 LYS HD2 . 15386 1 755 . 1 1 61 61 LYS HD3 H 1 1.687 0.02 . 2 . . . . 61 LYS HD3 . 15386 1 756 . 1 1 61 61 LYS HE2 H 1 3.015 0.02 . 2 . . . . 61 LYS HE2 . 15386 1 757 . 1 1 61 61 LYS HE3 H 1 3.015 0.02 . 2 . . . . 61 LYS HE3 . 15386 1 758 . 1 1 61 61 LYS HG2 H 1 1.466 0.02 . 2 . . . . 61 LYS HG2 . 15386 1 759 . 1 1 61 61 LYS HG3 H 1 1.376 0.02 . 2 . . . . 61 LYS HG3 . 15386 1 760 . 1 1 61 61 LYS C C 13 177.712 0.2 . 1 . . . . 61 LYS C . 15386 1 761 . 1 1 61 61 LYS CA C 13 56.832 0.2 . 1 . . . . 61 LYS CA . 15386 1 762 . 1 1 61 61 LYS CB C 13 32.641 0.2 . 1 . . . . 61 LYS CB . 15386 1 763 . 1 1 61 61 LYS CD C 13 29.105 0.2 . 1 . . . . 61 LYS CD . 15386 1 764 . 1 1 61 61 LYS CE C 13 42.229 0.2 . 1 . . . . 61 LYS CE . 15386 1 765 . 1 1 61 61 LYS CG C 13 24.844 0.2 . 1 . . . . 61 LYS CG . 15386 1 766 . 1 1 61 61 LYS N N 15 120.532 0.2 . 1 . . . . 61 LYS N . 15386 1 767 . 1 1 62 62 GLY H H 1 8.767 0.02 . 1 . . . . 62 GLY H . 15386 1 768 . 1 1 62 62 GLY HA2 H 1 4.021 0.02 . 2 . . . . 62 GLY HA2 . 15386 1 769 . 1 1 62 62 GLY HA3 H 1 3.849 0.02 . 2 . . . . 62 GLY HA3 . 15386 1 770 . 1 1 62 62 GLY C C 13 173.782 0.2 . 1 . . . . 62 GLY C . 15386 1 771 . 1 1 62 62 GLY CA C 13 45.844 0.2 . 1 . . . . 62 GLY CA . 15386 1 772 . 1 1 62 62 GLY N N 15 111.547 0.2 . 1 . . . . 62 GLY N . 15386 1 773 . 1 1 63 63 VAL H H 1 7.379 0.02 . 1 . . . . 63 VAL H . 15386 1 774 . 1 1 63 63 VAL HA H 1 4.591 0.02 . 1 . . . . 63 VAL HA . 15386 1 775 . 1 1 63 63 VAL HB H 1 2.112 0.02 . 1 . . . . 63 VAL HB . 15386 1 776 . 1 1 63 63 VAL HG11 H 1 0.961 0.02 . 1 . . . . 63 VAL HG1 . 15386 1 777 . 1 1 63 63 VAL HG12 H 1 0.961 0.02 . 1 . . . . 63 VAL HG1 . 15386 1 778 . 1 1 63 63 VAL HG13 H 1 0.961 0.02 . 1 . . . . 63 VAL HG1 . 15386 1 779 . 1 1 63 63 VAL HG21 H 1 0.779 0.02 . 1 . . . . 63 VAL HG2 . 15386 1 780 . 1 1 63 63 VAL HG22 H 1 0.779 0.02 . 1 . . . . 63 VAL HG2 . 15386 1 781 . 1 1 63 63 VAL HG23 H 1 0.779 0.02 . 1 . . . . 63 VAL HG2 . 15386 1 782 . 1 1 63 63 VAL C C 13 174.262 0.2 . 1 . . . . 63 VAL C . 15386 1 783 . 1 1 63 63 VAL CA C 13 59.292 0.2 . 1 . . . . 63 VAL CA . 15386 1 784 . 1 1 63 63 VAL CB C 13 32.726 0.2 . 1 . . . . 63 VAL CB . 15386 1 785 . 1 1 63 63 VAL CG1 C 13 21.341 0.2 . 1 . . . . 63 VAL CG1 . 15386 1 786 . 1 1 63 63 VAL CG2 C 13 19.659 0.2 . 1 . . . . 63 VAL CG2 . 15386 1 787 . 1 1 63 63 VAL N N 15 117.546 0.2 . 1 . . . . 63 VAL N . 15386 1 788 . 1 1 64 64 PRO HA H 1 4.458 0.02 . 1 . . . . 64 PRO HA . 15386 1 789 . 1 1 64 64 PRO HB2 H 1 2.435 0.02 . 2 . . . . 64 PRO HB2 . 15386 1 790 . 1 1 64 64 PRO HB3 H 1 2.033 0.02 . 2 . . . . 64 PRO HB3 . 15386 1 791 . 1 1 64 64 PRO HD2 H 1 3.899 0.02 . 2 . . . . 64 PRO HD2 . 15386 1 792 . 1 1 64 64 PRO HD3 H 1 3.714 0.02 . 2 . . . . 64 PRO HD3 . 15386 1 793 . 1 1 64 64 PRO HG2 H 1 2.139 0.02 . 2 . . . . 64 PRO HG2 . 15386 1 794 . 1 1 64 64 PRO HG3 H 1 2.029 0.02 . 2 . . . . 64 PRO HG3 . 15386 1 795 . 1 1 64 64 PRO C C 13 177.166 0.2 . 1 . . . . 64 PRO C . 15386 1 796 . 1 1 64 64 PRO CA C 13 63.661 0.2 . 1 . . . . 64 PRO CA . 15386 1 797 . 1 1 64 64 PRO CB C 13 32.321 0.2 . 1 . . . . 64 PRO CB . 15386 1 798 . 1 1 64 64 PRO CD C 13 51.126 0.2 . 1 . . . . 64 PRO CD . 15386 1 799 . 1 1 64 64 PRO CG C 13 27.715 0.2 . 1 . . . . 64 PRO CG . 15386 1 800 . 1 1 65 65 GLY H H 1 8.463 0.02 . 1 . . . . 65 GLY H . 15386 1 801 . 1 1 65 65 GLY HA2 H 1 3.882 0.02 . 2 . . . . 65 GLY HA2 . 15386 1 802 . 1 1 65 65 GLY HA3 H 1 3.602 0.02 . 2 . . . . 65 GLY HA3 . 15386 1 803 . 1 1 65 65 GLY C C 13 172.406 0.2 . 1 . . . . 65 GLY C . 15386 1 804 . 1 1 65 65 GLY CA C 13 45.933 0.2 . 1 . . . . 65 GLY CA . 15386 1 805 . 1 1 65 65 GLY N N 15 109.819 0.2 . 1 . . . . 65 GLY N . 15386 1 806 . 1 1 66 66 LEU H H 1 7.534 0.02 . 1 . . . . 66 LEU H . 15386 1 807 . 1 1 66 66 LEU HA H 1 4.940 0.02 . 1 . . . . 66 LEU HA . 15386 1 808 . 1 1 66 66 LEU HB2 H 1 1.358 0.02 . 2 . . . . 66 LEU HB2 . 15386 1 809 . 1 1 66 66 LEU HB3 H 1 1.130 0.02 . 2 . . . . 66 LEU HB3 . 15386 1 810 . 1 1 66 66 LEU HD11 H 1 0.790 0.02 . 1 . . . . 66 LEU HD1 . 15386 1 811 . 1 1 66 66 LEU HD12 H 1 0.790 0.02 . 1 . . . . 66 LEU HD1 . 15386 1 812 . 1 1 66 66 LEU HD13 H 1 0.790 0.02 . 1 . . . . 66 LEU HD1 . 15386 1 813 . 1 1 66 66 LEU HD21 H 1 0.790 0.02 . 1 . . . . 66 LEU HD2 . 15386 1 814 . 1 1 66 66 LEU HD22 H 1 0.790 0.02 . 1 . . . . 66 LEU HD2 . 15386 1 815 . 1 1 66 66 LEU HD23 H 1 0.790 0.02 . 1 . . . . 66 LEU HD2 . 15386 1 816 . 1 1 66 66 LEU HG H 1 1.489 0.02 . 1 . . . . 66 LEU HG . 15386 1 817 . 1 1 66 66 LEU C C 13 176.237 0.2 . 1 . . . . 66 LEU C . 15386 1 818 . 1 1 66 66 LEU CA C 13 53.687 0.2 . 1 . . . . 66 LEU CA . 15386 1 819 . 1 1 66 66 LEU CB C 13 46.108 0.2 . 1 . . . . 66 LEU CB . 15386 1 820 . 1 1 66 66 LEU CD1 C 13 26.091 0.2 . 1 . . . . 66 LEU CD1 . 15386 1 821 . 1 1 66 66 LEU CD2 C 13 25.059 0.2 . 1 . . . . 66 LEU CD2 . 15386 1 822 . 1 1 66 66 LEU CG C 13 27.006 0.2 . 1 . . . . 66 LEU CG . 15386 1 823 . 1 1 66 66 LEU N N 15 122.249 0.2 . 1 . . . . 66 LEU N . 15386 1 824 . 1 1 67 67 TRP H H 1 8.916 0.02 . 1 . . . . 67 TRP H . 15386 1 825 . 1 1 67 67 TRP HA H 1 5.526 0.02 . 1 . . . . 67 TRP HA . 15386 1 826 . 1 1 67 67 TRP HB2 H 1 3.118 0.02 . 2 . . . . 67 TRP HB2 . 15386 1 827 . 1 1 67 67 TRP HB3 H 1 2.792 0.02 . 2 . . . . 67 TRP HB3 . 15386 1 828 . 1 1 67 67 TRP HD1 H 1 7.248 0.02 . 1 . . . . 67 TRP HD1 . 15386 1 829 . 1 1 67 67 TRP HE1 H 1 10.189 0.02 . 1 . . . . 67 TRP HE1 . 15386 1 830 . 1 1 67 67 TRP HE3 H 1 7.257 0.02 . 1 . . . . 67 TRP HE3 . 15386 1 831 . 1 1 67 67 TRP HH2 H 1 6.933 0.02 . 1 . . . . 67 TRP HH2 . 15386 1 832 . 1 1 67 67 TRP HZ2 H 1 7.371 0.02 . 1 . . . . 67 TRP HZ2 . 15386 1 833 . 1 1 67 67 TRP HZ3 H 1 6.582 0.02 . 1 . . . . 67 TRP HZ3 . 15386 1 834 . 1 1 67 67 TRP C C 13 175.670 0.2 . 1 . . . . 67 TRP C . 15386 1 835 . 1 1 67 67 TRP CA C 13 56.241 0.2 . 1 . . . . 67 TRP CA . 15386 1 836 . 1 1 67 67 TRP CB C 13 33.314 0.2 . 1 . . . . 67 TRP CB . 15386 1 837 . 1 1 67 67 TRP CD1 C 13 128.556 0.2 . 1 . . . . 67 TRP CD1 . 15386 1 838 . 1 1 67 67 TRP CE3 C 13 119.915 0.2 . 1 . . . . 67 TRP CE3 . 15386 1 839 . 1 1 67 67 TRP CH2 C 13 123.666 0.2 . 1 . . . . 67 TRP CH2 . 15386 1 840 . 1 1 67 67 TRP CZ2 C 13 114.393 0.2 . 1 . . . . 67 TRP CZ2 . 15386 1 841 . 1 1 67 67 TRP CZ3 C 13 121.347 0.2 . 1 . . . . 67 TRP CZ3 . 15386 1 842 . 1 1 67 67 TRP N N 15 121.160 0.2 . 1 . . . . 67 TRP N . 15386 1 843 . 1 1 67 67 TRP NE1 N 15 130.898 0.2 . 1 . . . . 67 TRP NE1 . 15386 1 844 . 1 1 68 68 ARG H H 1 8.772 0.02 . 1 . . . . 68 ARG H . 15386 1 845 . 1 1 68 68 ARG HA H 1 4.832 0.02 . 1 . . . . 68 ARG HA . 15386 1 846 . 1 1 68 68 ARG HB2 H 1 1.814 0.02 . 2 . . . . 68 ARG HB2 . 15386 1 847 . 1 1 68 68 ARG HB3 H 1 1.748 0.02 . 2 . . . . 68 ARG HB3 . 15386 1 848 . 1 1 68 68 ARG HD2 H 1 3.171 0.02 . 2 . . . . 68 ARG HD2 . 15386 1 849 . 1 1 68 68 ARG HD3 H 1 3.053 0.02 . 2 . . . . 68 ARG HD3 . 15386 1 850 . 1 1 68 68 ARG HE H 1 7.412 0.02 . 1 . . . . 68 ARG HE . 15386 1 851 . 1 1 68 68 ARG HG2 H 1 1.504 0.02 . 2 . . . . 68 ARG HG2 . 15386 1 852 . 1 1 68 68 ARG HG3 H 1 1.504 0.02 . 2 . . . . 68 ARG HG3 . 15386 1 853 . 1 1 68 68 ARG C C 13 174.720 0.2 . 1 . . . . 68 ARG C . 15386 1 854 . 1 1 68 68 ARG CA C 13 54.690 0.2 . 1 . . . . 68 ARG CA . 15386 1 855 . 1 1 68 68 ARG CB C 13 35.176 0.2 . 1 . . . . 68 ARG CB . 15386 1 856 . 1 1 68 68 ARG CD C 13 43.885 0.2 . 1 . . . . 68 ARG CD . 15386 1 857 . 1 1 68 68 ARG CG C 13 27.252 0.2 . 1 . . . . 68 ARG CG . 15386 1 858 . 1 1 68 68 ARG N N 15 117.471 0.2 . 1 . . . . 68 ARG N . 15386 1 859 . 1 1 68 68 ARG NE N 15 84.44 0.2 . 1 . . . . 68 ARG NE . 15386 1 860 . 1 1 69 69 LEU H H 1 9.355 0.02 . 1 . . . . 69 LEU H . 15386 1 861 . 1 1 69 69 LEU HA H 1 4.557 0.02 . 1 . . . . 69 LEU HA . 15386 1 862 . 1 1 69 69 LEU HB2 H 1 1.692 0.02 . 2 . . . . 69 LEU HB2 . 15386 1 863 . 1 1 69 69 LEU HB3 H 1 1.520 0.02 . 2 . . . . 69 LEU HB3 . 15386 1 864 . 1 1 69 69 LEU HD11 H 1 0.929 0.02 . 1 . . . . 69 LEU HD1 . 15386 1 865 . 1 1 69 69 LEU HD12 H 1 0.929 0.02 . 1 . . . . 69 LEU HD1 . 15386 1 866 . 1 1 69 69 LEU HD13 H 1 0.929 0.02 . 1 . . . . 69 LEU HD1 . 15386 1 867 . 1 1 69 69 LEU HD21 H 1 0.893 0.02 . 1 . . . . 69 LEU HD2 . 15386 1 868 . 1 1 69 69 LEU HD22 H 1 0.893 0.02 . 1 . . . . 69 LEU HD2 . 15386 1 869 . 1 1 69 69 LEU HD23 H 1 0.893 0.02 . 1 . . . . 69 LEU HD2 . 15386 1 870 . 1 1 69 69 LEU HG H 1 1.643 0.02 . 1 . . . . 69 LEU HG . 15386 1 871 . 1 1 69 69 LEU C C 13 177.180 0.2 . 1 . . . . 69 LEU C . 15386 1 872 . 1 1 69 69 LEU CA C 13 55.780 0.2 . 1 . . . . 69 LEU CA . 15386 1 873 . 1 1 69 69 LEU CB C 13 42.736 0.2 . 1 . . . . 69 LEU CB . 15386 1 874 . 1 1 69 69 LEU CD1 C 13 25.191 0.2 . 1 . . . . 69 LEU CD1 . 15386 1 875 . 1 1 69 69 LEU CD2 C 13 24.948 0.2 . 1 . . . . 69 LEU CD2 . 15386 1 876 . 1 1 69 69 LEU CG C 13 27.588 0.2 . 1 . . . . 69 LEU CG . 15386 1 877 . 1 1 69 69 LEU N N 15 125.211 0.2 . 1 . . . . 69 LEU N . 15386 1 878 . 1 1 70 70 LEU H H 1 8.058 0.02 . 1 . . . . 70 LEU H . 15386 1 879 . 1 1 70 70 LEU HA H 1 4.364 0.02 . 1 . . . . 70 LEU HA . 15386 1 880 . 1 1 70 70 LEU HB2 H 1 1.504 0.02 . 2 . . . . 70 LEU HB2 . 15386 1 881 . 1 1 70 70 LEU HB3 H 1 1.504 0.02 . 2 . . . . 70 LEU HB3 . 15386 1 882 . 1 1 70 70 LEU HD11 H 1 0.804 0.02 . 1 . . . . 70 LEU HD1 . 15386 1 883 . 1 1 70 70 LEU HD12 H 1 0.804 0.02 . 1 . . . . 70 LEU HD1 . 15386 1 884 . 1 1 70 70 LEU HD13 H 1 0.804 0.02 . 1 . . . . 70 LEU HD1 . 15386 1 885 . 1 1 70 70 LEU HD21 H 1 0.846 0.02 . 1 . . . . 70 LEU HD2 . 15386 1 886 . 1 1 70 70 LEU HD22 H 1 0.846 0.02 . 1 . . . . 70 LEU HD2 . 15386 1 887 . 1 1 70 70 LEU HD23 H 1 0.846 0.02 . 1 . . . . 70 LEU HD2 . 15386 1 888 . 1 1 70 70 LEU HG H 1 1.490 0.02 . 1 . . . . 70 LEU HG . 15386 1 889 . 1 1 70 70 LEU C C 13 176.808 0.2 . 1 . . . . 70 LEU C . 15386 1 890 . 1 1 70 70 LEU CA C 13 55.257 0.2 . 1 . . . . 70 LEU CA . 15386 1 891 . 1 1 70 70 LEU CB C 13 42.413 0.2 . 1 . . . . 70 LEU CB . 15386 1 892 . 1 1 70 70 LEU CD1 C 13 25.016 0.2 . 1 . . . . 70 LEU CD1 . 15386 1 893 . 1 1 70 70 LEU CD2 C 13 23.969 0.2 . 1 . . . . 70 LEU CD2 . 15386 1 894 . 1 1 70 70 LEU CG C 13 27.481 0.2 . 1 . . . . 70 LEU CG . 15386 1 895 . 1 1 70 70 LEU N N 15 125.525 0.2 . 1 . . . . 70 LEU N . 15386 1 896 . 1 1 71 71 GLU H H 1 8.434 0.02 . 1 . . . . 71 GLU H . 15386 1 897 . 1 1 71 71 GLU HA H 1 4.284 0.02 . 1 . . . . 71 GLU HA . 15386 1 898 . 1 1 71 71 GLU HB2 H 1 1.929 0.02 . 2 . . . . 71 GLU HB2 . 15386 1 899 . 1 1 71 71 GLU HB3 H 1 1.902 0.02 . 2 . . . . 71 GLU HB3 . 15386 1 900 . 1 1 71 71 GLU HG2 H 1 2.233 0.02 . 2 . . . . 71 GLU HG2 . 15386 1 901 . 1 1 71 71 GLU HG3 H 1 2.154 0.02 . 2 . . . . 71 GLU HG3 . 15386 1 902 . 1 1 71 71 GLU C C 13 175.875 0.2 . 1 . . . . 71 GLU C . 15386 1 903 . 1 1 71 71 GLU CA C 13 56.552 0.2 . 1 . . . . 71 GLU CA . 15386 1 904 . 1 1 71 71 GLU CB C 13 30.569 0.2 . 1 . . . . 71 GLU CB . 15386 1 905 . 1 1 71 71 GLU CG C 13 36.305 0.2 . 1 . . . . 71 GLU CG . 15386 1 906 . 1 1 71 71 GLU N N 15 122.637 0.2 . 1 . . . . 71 GLU N . 15386 1 stop_ save_