data_36403 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36403 _Entry.Title ; Solution structure of TGS domain of the Mycobacterium tuberculosis Rel protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-14 _Entry.Accession_date 2021-12-20 _Entry.Last_release_date 2021-12-20 _Entry.Original_release_date 2021-12-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 J. Shin J. . . . 36403 2 B. Singal B. . . . 36403 3 G. Grueber G. . . . 36403 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Mycobacterium tuberculosis' . 36403 'RNA BINDING PROTEIN' . 36403 Rel . 36403 'TGS domain' . 36403 'stringent response' . 36403 'tRNA binding' . 36403 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36403 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 203 36403 '15N chemical shifts' 53 36403 '1H chemical shifts' 439 36403 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-10-25 . original BMRB . 36403 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7DOJ 'BMRB Entry Tracking System' 36403 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36403 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34808002 _Citation.DOI 10.1002/1873-3468.14236 _Citation.Full_citation . _Citation.Title ; Atomic structure of the regulatory TGS domain of Rel protein from Mycobacterium tuberculosis and its interaction with deacylated tRNA. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 595 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0014-5793 _Citation.Journal_CSD 0353 _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 3006 _Citation.Page_last 3018 _Citation.Year 2021 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Joon Shin J. . . . 36403 1 2 Bharti Singal B. . . . 36403 1 3 Ardina Gruber A. . . . 36403 1 4 David Wong D. M.K. . . 36403 1 5 Priya Ragunathan P. . . . 36403 1 6 Gerhard Gruber G. . . . 36403 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36403 _Assembly.ID 1 _Assembly.Name 'GTP pyrophosphokinase (E.C.2.7.6.5)' _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 'all free' _Assembly.Molecular_mass 8607.881 _Assembly.Enzyme_commission_number 2.7.6.5 _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 entity_1 1 $entity_1 A A yes . . . . . . 36403 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 MET 1 . A -10 MET . start . . 36403 1 . 1 1 10 MET 10 . A -1 MET . middle . . 36403 1 . 1 1 11 VAL 11 . A 0 VAL . middle . . 36403 1 . 1 1 12 ASP 12 . A 1 ASP . middle . . 36403 1 . 1 1 13 LEU 13 . A 2 LEU . middle . . 36403 1 . 1 1 14 ALA 14 . A 3 ALA . middle . . 36403 1 . 1 1 15 VAL 15 . A 4 VAL . middle . . 36403 1 . 1 1 16 GLN 16 . A 5 GLN . middle . . 36403 1 . 1 1 17 GLU 17 . A 6 GLU . middle . . 36403 1 . 1 1 18 ILE 18 . A 7 ILE . middle . . 36403 1 . 1 1 19 PHE 19 . A 8 PHE . middle . . 36403 1 . 1 1 2 LYS 2 . A -9 LYS . middle . . 36403 1 . 1 1 20 VAL 20 . A 9 VAL . middle . . 36403 1 . 1 1 21 PHE 21 . A 10 PHE . middle . . 36403 1 . 1 1 22 THR 22 . A 11 THR . middle . . 36403 1 . 1 1 23 PRO 23 . A 12 PRO . middle no . 36403 1 . 1 1 24 LYS 24 . A 13 LYS . middle . . 36403 1 . 1 1 25 GLY 25 . A 14 GLY . middle no . 36403 1 . 1 1 26 ASP 26 . A 15 ASP . middle . . 36403 1 . 1 1 27 VAL 27 . A 16 VAL . middle . . 36403 1 . 1 1 28 ILE 28 . A 17 ILE . middle . . 36403 1 . 1 1 29 THR 29 . A 18 THR . middle . . 36403 1 . 1 1 3 HIS 3 . A -8 HIS . middle . . 36403 1 . 1 1 30 LEU 30 . A 19 LEU . middle . . 36403 1 . 1 1 31 PRO 31 . A 20 PRO . middle no . 36403 1 . 1 1 32 THR 32 . A 21 THR . middle . . 36403 1 . 1 1 33 GLY 33 . A 22 GLY . middle no . 36403 1 . 1 1 34 SER 34 . A 23 SER . middle . . 36403 1 . 1 1 35 THR 35 . A 24 THR . middle . . 36403 1 . 1 1 36 PRO 36 . A 25 PRO . middle no . 36403 1 . 1 1 37 VAL 37 . A 26 VAL . middle . . 36403 1 . 1 1 38 ASP 38 . A 27 ASP . middle . . 36403 1 . 1 1 39 PHE 39 . A 28 PHE . middle . . 36403 1 . 1 1 4 HIS 4 . A -7 HIS . middle . . 36403 1 . 1 1 40 ALA 40 . A 29 ALA . middle . . 36403 1 . 1 1 41 TYR 41 . A 30 TYR . middle . . 36403 1 . 1 1 42 ALA 42 . A 31 ALA . middle . . 36403 1 . 1 1 43 VAL 43 . A 32 VAL . middle . . 36403 1 . 1 1 44 HIS 44 . A 33 HIS . middle . . 36403 1 . 1 1 45 THR 45 . A 34 THR . middle . . 36403 1 . 1 1 46 GLU 46 . A 35 GLU . middle . . 36403 1 . 1 1 47 VAL 47 . A 36 VAL . middle . . 36403 1 . 1 1 48 GLY 48 . A 37 GLY . middle no . 36403 1 . 1 1 49 HIS 49 . A 38 HIS . middle . . 36403 1 . 1 1 5 HIS 5 . A -6 HIS . middle . . 36403 1 . 1 1 50 ARG 50 . A 39 ARG . middle . . 36403 1 . 1 1 51 CYS 51 . A 40 CYS . middle . . 36403 1 . 1 1 52 ILE 52 . A 41 ILE . middle . . 36403 1 . 1 1 53 GLY 53 . A 42 GLY . middle no . 36403 1 . 1 1 54 ALA 54 . A 43 ALA . middle . . 36403 1 . 1 1 55 ARG 55 . A 44 ARG . middle . . 36403 1 . 1 1 56 VAL 56 . A 45 VAL . middle . . 36403 1 . 1 1 57 ASN 57 . A 46 ASN . middle . . 36403 1 . 1 1 58 GLY 58 . A 47 GLY . middle no . 36403 1 . 1 1 59 ARG 59 . A 48 ARG . middle . . 36403 1 . 1 1 6 HIS 6 . A -5 HIS . middle . . 36403 1 . 1 1 60 LEU 60 . A 49 LEU . middle . . 36403 1 . 1 1 61 VAL 61 . A 50 VAL . middle . . 36403 1 . 1 1 62 ALA 62 . A 51 ALA . middle . . 36403 1 . 1 1 63 LEU 63 . A 52 LEU . middle . . 36403 1 . 1 1 64 GLU 64 . A 53 GLU . middle . . 36403 1 . 1 1 65 ARG 65 . A 54 ARG . middle . . 36403 1 . 1 1 66 LYS 66 . A 55 LYS . middle . . 36403 1 . 1 1 67 LEU 67 . A 56 LEU . middle . . 36403 1 . 1 1 68 GLU 68 . A 57 GLU . middle . . 36403 1 . 1 1 69 ASN 69 . A 58 ASN . middle . . 36403 1 . 1 1 7 HIS 7 . A -4 HIS . middle . . 36403 1 . 1 1 70 GLY 70 . A 59 GLY . middle no . 36403 1 . 1 1 71 GLU 71 . A 60 GLU . middle . . 36403 1 . 1 1 72 VAL 72 . A 61 VAL . middle . . 36403 1 . 1 1 73 VAL 73 . A 62 VAL . middle . . 36403 1 . 1 1 74 GLU 74 . A 63 GLU . middle . . 36403 1 . 1 1 75 VAL 75 . A 64 VAL . middle . . 36403 1 . 1 1 76 PHE 76 . A 65 PHE . middle . . 36403 1 . 1 1 77 THR 77 . A 66 THR . end . . 36403 1 . 1 1 8 HIS 8 . A -3 HIS . middle . . 36403 1 . 1 1 9 PRO 9 . A -2 PRO . middle no . 36403 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36403 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'GTP pyrophosphokinase' _Entity.Type polymer _Entity.Polymer_common_type protein _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 ; MKHHHHHHPMVDLAVQEIFV FTPKGDVITLPTGSTPVDFA YAVHTEVGHRCIGARVNGRL VALERKLENGEVVEVFT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _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 2.7.6.5 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8607.881 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 -10 MET . 36403 1 2 -9 LYS . 36403 1 3 -8 HIS . 36403 1 4 -7 HIS . 36403 1 5 -6 HIS . 36403 1 6 -5 HIS . 36403 1 7 -4 HIS . 36403 1 8 -3 HIS . 36403 1 9 -2 PRO . 36403 1 10 -1 MET . 36403 1 11 0 VAL . 36403 1 12 1 ASP . 36403 1 13 2 LEU . 36403 1 14 3 ALA . 36403 1 15 4 VAL . 36403 1 16 5 GLN . 36403 1 17 6 GLU . 36403 1 18 7 ILE . 36403 1 19 8 PHE . 36403 1 20 9 VAL . 36403 1 21 10 PHE . 36403 1 22 11 THR . 36403 1 23 12 PRO . 36403 1 24 13 LYS . 36403 1 25 14 GLY . 36403 1 26 15 ASP . 36403 1 27 16 VAL . 36403 1 28 17 ILE . 36403 1 29 18 THR . 36403 1 30 19 LEU . 36403 1 31 20 PRO . 36403 1 32 21 THR . 36403 1 33 22 GLY . 36403 1 34 23 SER . 36403 1 35 24 THR . 36403 1 36 25 PRO . 36403 1 37 26 VAL . 36403 1 38 27 ASP . 36403 1 39 28 PHE . 36403 1 40 29 ALA . 36403 1 41 30 TYR . 36403 1 42 31 ALA . 36403 1 43 32 VAL . 36403 1 44 33 HIS . 36403 1 45 34 THR . 36403 1 46 35 GLU . 36403 1 47 36 VAL . 36403 1 48 37 GLY . 36403 1 49 38 HIS . 36403 1 50 39 ARG . 36403 1 51 40 CYS . 36403 1 52 41 ILE . 36403 1 53 42 GLY . 36403 1 54 43 ALA . 36403 1 55 44 ARG . 36403 1 56 45 VAL . 36403 1 57 46 ASN . 36403 1 58 47 GLY . 36403 1 59 48 ARG . 36403 1 60 49 LEU . 36403 1 61 50 VAL . 36403 1 62 51 ALA . 36403 1 63 52 LEU . 36403 1 64 53 GLU . 36403 1 65 54 ARG . 36403 1 66 55 LYS . 36403 1 67 56 LEU . 36403 1 68 57 GLU . 36403 1 69 58 ASN . 36403 1 70 59 GLY . 36403 1 71 60 GLU . 36403 1 72 61 VAL . 36403 1 73 62 VAL . 36403 1 74 63 GLU . 36403 1 75 64 VAL . 36403 1 76 65 PHE . 36403 1 77 66 THR . 36403 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 36403 1 . LYS 2 2 36403 1 . HIS 3 3 36403 1 . HIS 4 4 36403 1 . HIS 5 5 36403 1 . HIS 6 6 36403 1 . HIS 7 7 36403 1 . HIS 8 8 36403 1 . PRO 9 9 36403 1 . MET 10 10 36403 1 . VAL 11 11 36403 1 . ASP 12 12 36403 1 . LEU 13 13 36403 1 . ALA 14 14 36403 1 . VAL 15 15 36403 1 . GLN 16 16 36403 1 . GLU 17 17 36403 1 . ILE 18 18 36403 1 . PHE 19 19 36403 1 . VAL 20 20 36403 1 . PHE 21 21 36403 1 . THR 22 22 36403 1 . PRO 23 23 36403 1 . LYS 24 24 36403 1 . GLY 25 25 36403 1 . ASP 26 26 36403 1 . VAL 27 27 36403 1 . ILE 28 28 36403 1 . THR 29 29 36403 1 . LEU 30 30 36403 1 . PRO 31 31 36403 1 . THR 32 32 36403 1 . GLY 33 33 36403 1 . SER 34 34 36403 1 . THR 35 35 36403 1 . PRO 36 36 36403 1 . VAL 37 37 36403 1 . ASP 38 38 36403 1 . PHE 39 39 36403 1 . ALA 40 40 36403 1 . TYR 41 41 36403 1 . ALA 42 42 36403 1 . VAL 43 43 36403 1 . HIS 44 44 36403 1 . THR 45 45 36403 1 . GLU 46 46 36403 1 . VAL 47 47 36403 1 . GLY 48 48 36403 1 . HIS 49 49 36403 1 . ARG 50 50 36403 1 . CYS 51 51 36403 1 . ILE 52 52 36403 1 . GLY 53 53 36403 1 . ALA 54 54 36403 1 . ARG 55 55 36403 1 . VAL 56 56 36403 1 . ASN 57 57 36403 1 . GLY 58 58 36403 1 . ARG 59 59 36403 1 . LEU 60 60 36403 1 . VAL 61 61 36403 1 . ALA 62 62 36403 1 . LEU 63 63 36403 1 . GLU 64 64 36403 1 . ARG 65 65 36403 1 . LYS 66 66 36403 1 . LEU 67 67 36403 1 . GLU 68 68 36403 1 . ASN 69 69 36403 1 . GLY 70 70 36403 1 . GLU 71 71 36403 1 . VAL 72 72 36403 1 . VAL 73 73 36403 1 . GLU 74 74 36403 1 . VAL 75 75 36403 1 . PHE 76 76 36403 1 . THR 77 77 36403 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 36403 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1773 organism . 'Mycobacterium tuberculosis' . . . Bacteria Bacillati Mycobacterium tuberculosis . . . . . . . . . . . 'relA, ERS007661_01112, ERS007688_02630' . 36403 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 36403 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 Escherichia coli . C41 . . . . . . . . 36403 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_sample _Sample.Sf_category sample _Sample.Sf_framecode 15N_sample _Sample.Entry_ID 36403 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.3 mM [U-15N] TGS domain of Rel protein, 50 mM TRIS, 350 mM sodium chloride, 1 mM DTT, 5 % v/v na glycerol, 90 % v/v H2O, 10 % v/v [U-2H] D2O, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TGS domain of Rel protein' [U-15N] 1 $assembly 1 $entity_1 . protein 0.3 . . mM . . . . 36403 1 2 DTT 'natural abundance' . . . . . 'reducing agent' 1 . . mM . . . . 36403 1 3 'sodium chloride' 'natural abundance' . . . . . salt 350 . . mM . . . . 36403 1 4 TRIS 'natural abundance' . . . . . buffer 50 . . mM . . . . 36403 1 5 H2O 'natural abundance' . . . . . solvent 90 . . '% v/v' . . . . 36403 1 6 D2O [U-2H] . . . . . solvent 10 . . '% v/v' . . . . 36403 1 stop_ save_ save_13C_15N_sample _Sample.Sf_category sample _Sample.Sf_framecode 13C_15N_sample _Sample.Entry_ID 36403 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.3 mM [U-13C; U-15N] TGS domain of Rel protein, 50 mM TRIS, 350 mM sodium chloride, 1 mM DTT, 5 % v/v na glycerol, 90 % v/v H2O, 10 % v/v [U-2H] D2O, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TGS domain of Rel protein' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . protein 0.3 . . mM . . . . 36403 2 2 DTT 'natural abundance' . . . . . 'reducing agent' 1 . . mM . . . . 36403 2 3 'sodium chloride' 'natural abundance' . . . . . salt 350 . . mM . . . . 36403 2 4 TRIS 'natural abundance' . . . . . buffer 50 . . mM . . . . 36403 2 5 H2O 'natural abundance' . . . . . solvent 90 . . '% v/v' . . . . 36403 2 6 D2O [U-2H] . . . . . solvent 10 . . '% v/v' . . . . 36403 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 36403 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details conditions_1 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' 350 . mM 36403 1 pH 8.5 . pH 36403 1 pressure 1 . atm 36403 1 temperature 298 . K 36403 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36403 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36403 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36403 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36403 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36403 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36403 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36403 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36403 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36403 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36403 _Software.ID 4 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36403 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36403 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36403 _Software.ID 5 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36403 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36403 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 36403 _Software.ID 6 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36403 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36403 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36403 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36403 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker AVANCE . 700 . . . 36403 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36403 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . . . 2 $13C_15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36403 1 2 '3D HNCA' . . . . . . . . . . . . . 3 . isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36403 1 3 '3D HN(CO)CA' . . . . . . . . . . . . . 3 . isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36403 1 4 '3D HCCH-TOCSY' . . . . . . . . . . . . . 3 . isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36403 1 5 '3D 1H-15N NOESY' . . . . . . . . . . . . . 3 . isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36403 1 6 '3D 1H-13C NOESY' . . . . . . . . . . . . . 3 . isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36403 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 36403 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0 internal indirect 0.251449519 . . . . . 36403 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36403 1 N 15 DSS nitrogen . . . . ppm 0 internal indirect 0.101329112 . . . . . 36403 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36403 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 2 $13C_15N_sample isotropic 36403 1 2 '3D HNCA' 3 . isotropic 36403 1 3 '3D HN(CO)CA' 3 . isotropic 36403 1 4 '3D HCCH-TOCSY' 3 . isotropic 36403 1 5 '3D 1H-15N NOESY' 3 . isotropic 36403 1 6 '3D 1H-13C NOESY' 3 . isotropic 36403 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 12 12 ASP HA H 1 4.489 0.001 . 1 . . . . A 1 ASP HA . 36403 1 2 . 1 . 1 12 12 ASP HB2 H 1 2.612 0.003 . 2 . . . . A 1 ASP HB2 . 36403 1 3 . 1 . 1 12 12 ASP HB3 H 1 2.525 0.003 . 2 . . . . A 1 ASP HB3 . 36403 1 4 . 1 . 1 12 12 ASP CA C 13 54.345 0.021 . 1 . . . . A 1 ASP CA . 36403 1 5 . 1 . 1 12 12 ASP CB C 13 41.003 0.000 . 1 . . . . A 1 ASP CB . 36403 1 6 . 1 . 1 13 13 LEU H H 1 7.924 0.006 . 1 . . . . A 2 LEU H . 36403 1 7 . 1 . 1 13 13 LEU HA H 1 4.196 0.006 . 1 . . . . A 2 LEU HA . 36403 1 8 . 1 . 1 13 13 LEU HB2 H 1 1.500 0.004 . 2 . . . . A 2 LEU HB2 . 36403 1 9 . 1 . 1 13 13 LEU HB3 H 1 1.500 0.004 . 2 . . . . A 2 LEU HB3 . 36403 1 10 . 1 . 1 13 13 LEU HG H 1 1.516 0.005 . 1 . . . . A 2 LEU HG . 36403 1 11 . 1 . 1 13 13 LEU HD11 H 1 0.804 0.002 . 2 . . . . A 2 LEU HD11 . 36403 1 12 . 1 . 1 13 13 LEU HD12 H 1 0.804 0.002 . 2 . . . . A 2 LEU HD12 . 36403 1 13 . 1 . 1 13 13 LEU HD13 H 1 0.804 0.002 . 2 . . . . A 2 LEU HD13 . 36403 1 14 . 1 . 1 13 13 LEU HD21 H 1 0.745 0.003 . 2 . . . . A 2 LEU HD21 . 36403 1 15 . 1 . 1 13 13 LEU HD22 H 1 0.745 0.003 . 2 . . . . A 2 LEU HD22 . 36403 1 16 . 1 . 1 13 13 LEU HD23 H 1 0.745 0.003 . 2 . . . . A 2 LEU HD23 . 36403 1 17 . 1 . 1 13 13 LEU CA C 13 55.103 0.074 . 1 . . . . A 2 LEU CA . 36403 1 18 . 1 . 1 13 13 LEU CB C 13 42.497 0.026 . 1 . . . . A 2 LEU CB . 36403 1 19 . 1 . 1 13 13 LEU CG C 13 26.942 0.036 . 1 . . . . A 2 LEU CG . 36403 1 20 . 1 . 1 13 13 LEU CD1 C 13 25.007 0.073 . 2 . . . . A 2 LEU CD1 . 36403 1 21 . 1 . 1 13 13 LEU CD2 C 13 23.619 0.038 . 2 . . . . A 2 LEU CD2 . 36403 1 22 . 1 . 1 13 13 LEU N N 15 122.461 0.082 . 1 . . . . A 2 LEU N . 36403 1 23 . 1 . 1 14 14 ALA HA H 1 4.238 0.006 . 1 . . . . A 3 ALA HA . 36403 1 24 . 1 . 1 14 14 ALA HB1 H 1 1.288 0.002 . 1 . . . . A 3 ALA HB1 . 36403 1 25 . 1 . 1 14 14 ALA HB2 H 1 1.288 0.002 . 1 . . . . A 3 ALA HB2 . 36403 1 26 . 1 . 1 14 14 ALA HB3 H 1 1.288 0.002 . 1 . . . . A 3 ALA HB3 . 36403 1 27 . 1 . 1 14 14 ALA CA C 13 52.401 0.029 . 1 . . . . A 3 ALA CA . 36403 1 28 . 1 . 1 14 14 ALA CB C 13 19.183 0.045 . 1 . . . . A 3 ALA CB . 36403 1 29 . 1 . 1 15 15 VAL H H 1 7.898 0.005 . 1 . . . . A 4 VAL H . 36403 1 30 . 1 . 1 15 15 VAL HA H 1 4.001 0.003 . 1 . . . . A 4 VAL HA . 36403 1 31 . 1 . 1 15 15 VAL HB H 1 2.003 0.005 . 1 . . . . A 4 VAL HB . 36403 1 32 . 1 . 1 15 15 VAL HG11 H 1 0.869 0.006 . 2 . . . . A 4 VAL HG11 . 36403 1 33 . 1 . 1 15 15 VAL HG12 H 1 0.869 0.006 . 2 . . . . A 4 VAL HG12 . 36403 1 34 . 1 . 1 15 15 VAL HG13 H 1 0.869 0.006 . 2 . . . . A 4 VAL HG13 . 36403 1 35 . 1 . 1 15 15 VAL HG21 H 1 0.798 0.008 . 2 . . . . A 4 VAL HG21 . 36403 1 36 . 1 . 1 15 15 VAL HG22 H 1 0.798 0.008 . 2 . . . . A 4 VAL HG22 . 36403 1 37 . 1 . 1 15 15 VAL HG23 H 1 0.798 0.008 . 2 . . . . A 4 VAL HG23 . 36403 1 38 . 1 . 1 15 15 VAL CA C 13 62.470 0.019 . 1 . . . . A 4 VAL CA . 36403 1 39 . 1 . 1 15 15 VAL CB C 13 32.700 0.022 . 1 . . . . A 4 VAL CB . 36403 1 40 . 1 . 1 15 15 VAL CG1 C 13 20.995 0.077 . 2 . . . . A 4 VAL CG1 . 36403 1 41 . 1 . 1 15 15 VAL CG2 C 13 20.881 0.048 . 2 . . . . A 4 VAL CG2 . 36403 1 42 . 1 . 1 15 15 VAL N N 15 118.759 0.047 . 1 . . . . A 4 VAL N . 36403 1 43 . 1 . 1 16 16 GLN HA H 1 4.308 0.006 . 1 . . . . A 5 GLN HA . 36403 1 44 . 1 . 1 16 16 GLN HB2 H 1 2.120 0.006 . 2 . . . . A 5 GLN HB2 . 36403 1 45 . 1 . 1 16 16 GLN HB3 H 1 1.905 0.004 . 2 . . . . A 5 GLN HB3 . 36403 1 46 . 1 . 1 16 16 GLN HG2 H 1 2.287 0.006 . 2 . . . . A 5 GLN HG2 . 36403 1 47 . 1 . 1 16 16 GLN HG3 H 1 2.287 0.006 . 2 . . . . A 5 GLN HG3 . 36403 1 48 . 1 . 1 16 16 GLN CA C 13 55.872 0.054 . 1 . . . . A 5 GLN CA . 36403 1 49 . 1 . 1 16 16 GLN CB C 13 29.083 0.137 . 1 . . . . A 5 GLN CB . 36403 1 50 . 1 . 1 16 16 GLN CG C 13 33.972 0.006 . 1 . . . . A 5 GLN CG . 36403 1 51 . 1 . 1 17 17 GLU H H 1 7.944 0.006 . 1 . . . . A 6 GLU H . 36403 1 52 . 1 . 1 17 17 GLU HA H 1 4.812 0.004 . 1 . . . . A 6 GLU HA . 36403 1 53 . 1 . 1 17 17 GLU HB2 H 1 1.731 0.002 . 2 . . . . A 6 GLU HB2 . 36403 1 54 . 1 . 1 17 17 GLU HB3 H 1 1.679 0.003 . 2 . . . . A 6 GLU HB3 . 36403 1 55 . 1 . 1 17 17 GLU HG2 H 1 1.936 0.006 . 2 . . . . A 6 GLU HG2 . 36403 1 56 . 1 . 1 17 17 GLU HG3 H 1 1.860 0.002 . 2 . . . . A 6 GLU HG3 . 36403 1 57 . 1 . 1 17 17 GLU CA C 13 55.152 0.071 . 1 . . . . A 6 GLU CA . 36403 1 58 . 1 . 1 17 17 GLU CB C 13 33.565 0.045 . 1 . . . . A 6 GLU CB . 36403 1 59 . 1 . 1 17 17 GLU CG C 13 36.539 0.028 . 1 . . . . A 6 GLU CG . 36403 1 60 . 1 . 1 17 17 GLU N N 15 121.985 0.121 . 1 . . . . A 6 GLU N . 36403 1 61 . 1 . 1 18 18 ILE H H 1 9.048 0.004 . 1 . . . . A 7 ILE H . 36403 1 62 . 1 . 1 18 18 ILE HA H 1 4.762 0.012 . 1 . . . . A 7 ILE HA . 36403 1 63 . 1 . 1 18 18 ILE HB H 1 1.429 0.013 . 1 . . . . A 7 ILE HB . 36403 1 64 . 1 . 1 18 18 ILE HG12 H 1 0.965 0.002 . 2 . . . . A 7 ILE HG12 . 36403 1 65 . 1 . 1 18 18 ILE HG13 H 1 0.709 0.002 . 2 . . . . A 7 ILE HG13 . 36403 1 66 . 1 . 1 18 18 ILE HG21 H 1 0.725 0.008 . 1 . . . . A 7 ILE HG21 . 36403 1 67 . 1 . 1 18 18 ILE HG22 H 1 0.725 0.008 . 1 . . . . A 7 ILE HG22 . 36403 1 68 . 1 . 1 18 18 ILE HG23 H 1 0.725 0.008 . 1 . . . . A 7 ILE HG23 . 36403 1 69 . 1 . 1 18 18 ILE HD11 H 1 0.403 0.007 . 1 . . . . A 7 ILE HD11 . 36403 1 70 . 1 . 1 18 18 ILE HD12 H 1 0.403 0.007 . 1 . . . . A 7 ILE HD12 . 36403 1 71 . 1 . 1 18 18 ILE HD13 H 1 0.403 0.007 . 1 . . . . A 7 ILE HD13 . 36403 1 72 . 1 . 1 18 18 ILE CA C 13 59.146 0.083 . 1 . . . . A 7 ILE CA . 36403 1 73 . 1 . 1 18 18 ILE CB C 13 42.404 0.095 . 1 . . . . A 7 ILE CB . 36403 1 74 . 1 . 1 18 18 ILE CG1 C 13 25.686 0.027 . 1 . . . . A 7 ILE CG1 . 36403 1 75 . 1 . 1 18 18 ILE CG2 C 13 18.206 0.024 . 1 . . . . A 7 ILE CG2 . 36403 1 76 . 1 . 1 18 18 ILE CD1 C 13 15.000 0.083 . 1 . . . . A 7 ILE CD1 . 36403 1 77 . 1 . 1 18 18 ILE N N 15 115.436 0.092 . 1 . . . . A 7 ILE N . 36403 1 78 . 1 . 1 19 19 PHE H H 1 8.128 0.002 . 1 . . . . A 8 PHE H . 36403 1 79 . 1 . 1 19 19 PHE HA H 1 5.390 0.008 . 1 . . . . A 8 PHE HA . 36403 1 80 . 1 . 1 19 19 PHE HB2 H 1 2.567 0.015 . 2 . . . . A 8 PHE HB2 . 36403 1 81 . 1 . 1 19 19 PHE HB3 H 1 2.567 0.015 . 2 . . . . A 8 PHE HB3 . 36403 1 82 . 1 . 1 19 19 PHE HD1 H 1 6.770 0.010 . 3 . . . . A 8 PHE HD1 . 36403 1 83 . 1 . 1 19 19 PHE HD2 H 1 6.700 0.010 . 3 . . . . A 8 PHE HD2 . 36403 1 84 . 1 . 1 19 19 PHE CA C 13 55.105 0.088 . 1 . . . . A 8 PHE CA . 36403 1 85 . 1 . 1 19 19 PHE CB C 13 40.880 0.068 . 1 . . . . A 8 PHE CB . 36403 1 86 . 1 . 1 19 19 PHE N N 15 117.662 0.069 . 1 . . . . A 8 PHE N . 36403 1 87 . 1 . 1 20 20 VAL H H 1 8.752 0.003 . 1 . . . . A 9 VAL H . 36403 1 88 . 1 . 1 20 20 VAL HA H 1 4.471 0.010 . 1 . . . . A 9 VAL HA . 36403 1 89 . 1 . 1 20 20 VAL HB H 1 2.332 0.011 . 1 . . . . A 9 VAL HB . 36403 1 90 . 1 . 1 20 20 VAL HG11 H 1 0.718 0.006 . 2 . . . . A 9 VAL HG11 . 36403 1 91 . 1 . 1 20 20 VAL HG12 H 1 0.718 0.006 . 2 . . . . A 9 VAL HG12 . 36403 1 92 . 1 . 1 20 20 VAL HG13 H 1 0.718 0.006 . 2 . . . . A 9 VAL HG13 . 36403 1 93 . 1 . 1 20 20 VAL HG21 H 1 0.700 0.004 . 2 . . . . A 9 VAL HG21 . 36403 1 94 . 1 . 1 20 20 VAL HG22 H 1 0.700 0.004 . 2 . . . . A 9 VAL HG22 . 36403 1 95 . 1 . 1 20 20 VAL HG23 H 1 0.700 0.004 . 2 . . . . A 9 VAL HG23 . 36403 1 96 . 1 . 1 20 20 VAL CA C 13 58.629 0.076 . 1 . . . . A 9 VAL CA . 36403 1 97 . 1 . 1 20 20 VAL CB C 13 34.943 0.062 . 1 . . . . A 9 VAL CB . 36403 1 98 . 1 . 1 20 20 VAL CG1 C 13 23.363 0.079 . 2 . . . . A 9 VAL CG1 . 36403 1 99 . 1 . 1 20 20 VAL CG2 C 13 19.387 0.039 . 2 . . . . A 9 VAL CG2 . 36403 1 100 . 1 . 1 20 20 VAL N N 15 115.502 0.125 . 1 . . . . A 9 VAL N . 36403 1 101 . 1 . 1 21 21 PHE H H 1 8.895 0.005 . 1 . . . . A 10 PHE H . 36403 1 102 . 1 . 1 21 21 PHE HA H 1 6.078 0.012 . 1 . . . . A 10 PHE HA . 36403 1 103 . 1 . 1 21 21 PHE HB2 H 1 3.240 0.008 . 2 . . . . A 10 PHE HB2 . 36403 1 104 . 1 . 1 21 21 PHE HB3 H 1 2.553 0.009 . 2 . . . . A 10 PHE HB3 . 36403 1 105 . 1 . 1 21 21 PHE HD1 H 1 6.927 0.011 . 3 . . . . A 10 PHE HD1 . 36403 1 106 . 1 . 1 21 21 PHE HD2 H 1 6.927 0.011 . 3 . . . . A 10 PHE HD2 . 36403 1 107 . 1 . 1 21 21 PHE CA C 13 55.834 0.026 . 1 . . . . A 10 PHE CA . 36403 1 108 . 1 . 1 21 21 PHE CB C 13 43.729 0.044 . 1 . . . . A 10 PHE CB . 36403 1 109 . 1 . 1 21 21 PHE N N 15 116.843 0.082 . 1 . . . . A 10 PHE N . 36403 1 110 . 1 . 1 22 22 THR H H 1 8.561 0.006 . 1 . . . . A 11 THR H . 36403 1 111 . 1 . 1 22 22 THR HA H 1 5.298 0.007 . 1 . . . . A 11 THR HA . 36403 1 112 . 1 . 1 22 22 THR HB H 1 5.043 0.009 . 1 . . . . A 11 THR HB . 36403 1 113 . 1 . 1 22 22 THR HG21 H 1 1.495 0.005 . 1 . . . . A 11 THR HG21 . 36403 1 114 . 1 . 1 22 22 THR HG22 H 1 1.495 0.005 . 1 . . . . A 11 THR HG22 . 36403 1 115 . 1 . 1 22 22 THR HG23 H 1 1.495 0.005 . 1 . . . . A 11 THR HG23 . 36403 1 116 . 1 . 1 22 22 THR CA C 13 59.517 0.062 . 1 . . . . A 11 THR CA . 36403 1 117 . 1 . 1 22 22 THR CB C 13 69.087 0.115 . 1 . . . . A 11 THR CB . 36403 1 118 . 1 . 1 22 22 THR CG2 C 13 22.228 0.102 . 1 . . . . A 11 THR CG2 . 36403 1 119 . 1 . 1 22 22 THR N N 15 109.126 0.077 . 1 . . . . A 11 THR N . 36403 1 120 . 1 . 1 23 23 PRO HA H 1 4.143 0.005 . 1 . . . . A 12 PRO HA . 36403 1 121 . 1 . 1 23 23 PRO HB2 H 1 2.371 0.005 . 2 . . . . A 12 PRO HB2 . 36403 1 122 . 1 . 1 23 23 PRO HB3 H 1 1.872 0.008 . 2 . . . . A 12 PRO HB3 . 36403 1 123 . 1 . 1 23 23 PRO HG2 H 1 2.121 0.013 . 2 . . . . A 12 PRO HG2 . 36403 1 124 . 1 . 1 23 23 PRO HG3 H 1 1.664 0.008 . 2 . . . . A 12 PRO HG3 . 36403 1 125 . 1 . 1 23 23 PRO HD2 H 1 4.188 0.004 . 2 . . . . A 12 PRO HD2 . 36403 1 126 . 1 . 1 23 23 PRO HD3 H 1 4.026 0.009 . 2 . . . . A 12 PRO HD3 . 36403 1 127 . 1 . 1 23 23 PRO CA C 13 65.552 0.057 . 1 . . . . A 12 PRO CA . 36403 1 128 . 1 . 1 23 23 PRO CB C 13 31.964 0.064 . 1 . . . . A 12 PRO CB . 36403 1 129 . 1 . 1 23 23 PRO CG C 13 28.477 0.094 . 1 . . . . A 12 PRO CG . 36403 1 130 . 1 . 1 23 23 PRO CD C 13 50.648 0.098 . 1 . . . . A 12 PRO CD . 36403 1 131 . 1 . 1 24 24 LYS HA H 1 4.297 0.005 . 1 . . . . A 13 LYS HA . 36403 1 132 . 1 . 1 24 24 LYS HB2 H 1 1.883 0.012 . 2 . . . . A 13 LYS HB2 . 36403 1 133 . 1 . 1 24 24 LYS HB3 H 1 1.715 0.010 . 2 . . . . A 13 LYS HB3 . 36403 1 134 . 1 . 1 24 24 LYS HG2 H 1 1.438 0.018 . 2 . . . . A 13 LYS HG2 . 36403 1 135 . 1 . 1 24 24 LYS HG3 H 1 1.438 0.018 . 2 . . . . A 13 LYS HG3 . 36403 1 136 . 1 . 1 24 24 LYS HD2 H 1 1.635 0.006 . 2 . . . . A 13 LYS HD2 . 36403 1 137 . 1 . 1 24 24 LYS HD3 H 1 1.635 0.006 . 2 . . . . A 13 LYS HD3 . 36403 1 138 . 1 . 1 24 24 LYS HE2 H 1 2.952 0.001 . 2 . . . . A 13 LYS HE2 . 36403 1 139 . 1 . 1 24 24 LYS HE3 H 1 2.952 0.001 . 2 . . . . A 13 LYS HE3 . 36403 1 140 . 1 . 1 24 24 LYS CA C 13 55.990 0.044 . 1 . . . . A 13 LYS CA . 36403 1 141 . 1 . 1 24 24 LYS CB C 13 32.679 0.030 . 1 . . . . A 13 LYS CB . 36403 1 142 . 1 . 1 24 24 LYS CG C 13 25.199 0.010 . 1 . . . . A 13 LYS CG . 36403 1 143 . 1 . 1 24 24 LYS CD C 13 28.993 0.045 . 1 . . . . A 13 LYS CD . 36403 1 144 . 1 . 1 24 24 LYS CE C 13 42.079 0.010 . 1 . . . . A 13 LYS CE . 36403 1 145 . 1 . 1 25 25 GLY H H 1 8.185 0.006 . 1 . . . . A 14 GLY H . 36403 1 146 . 1 . 1 25 25 GLY HA2 H 1 4.219 0.012 . 2 . . . . A 14 GLY HA2 . 36403 1 147 . 1 . 1 25 25 GLY HA3 H 1 3.480 0.009 . 2 . . . . A 14 GLY HA3 . 36403 1 148 . 1 . 1 25 25 GLY CA C 13 45.135 0.035 . 1 . . . . A 14 GLY CA . 36403 1 149 . 1 . 1 25 25 GLY N N 15 107.757 0.103 . 1 . . . . A 14 GLY N . 36403 1 150 . 1 . 1 26 26 ASP H H 1 7.424 0.004 . 1 . . . . A 15 ASP H . 36403 1 151 . 1 . 1 26 26 ASP HA H 1 4.633 0.006 . 1 . . . . A 15 ASP HA . 36403 1 152 . 1 . 1 26 26 ASP HB2 H 1 2.569 0.005 . 2 . . . . A 15 ASP HB2 . 36403 1 153 . 1 . 1 26 26 ASP HB3 H 1 2.569 0.005 . 2 . . . . A 15 ASP HB3 . 36403 1 154 . 1 . 1 26 26 ASP CA C 13 54.683 0.066 . 1 . . . . A 15 ASP CA . 36403 1 155 . 1 . 1 26 26 ASP CB C 13 41.352 0.100 . 1 . . . . A 15 ASP CB . 36403 1 156 . 1 . 1 26 26 ASP N N 15 119.558 0.072 . 1 . . . . A 15 ASP N . 36403 1 157 . 1 . 1 27 27 VAL H H 1 8.364 0.002 . 1 . . . . A 16 VAL H . 36403 1 158 . 1 . 1 27 27 VAL HA H 1 4.429 0.007 . 1 . . . . A 16 VAL HA . 36403 1 159 . 1 . 1 27 27 VAL HB H 1 1.850 0.008 . 1 . . . . A 16 VAL HB . 36403 1 160 . 1 . 1 27 27 VAL HG11 H 1 0.763 0.009 . 2 . . . . A 16 VAL HG11 . 36403 1 161 . 1 . 1 27 27 VAL HG12 H 1 0.763 0.009 . 2 . . . . A 16 VAL HG12 . 36403 1 162 . 1 . 1 27 27 VAL HG13 H 1 0.763 0.009 . 2 . . . . A 16 VAL HG13 . 36403 1 163 . 1 . 1 27 27 VAL HG21 H 1 0.668 0.010 . 2 . . . . A 16 VAL HG21 . 36403 1 164 . 1 . 1 27 27 VAL HG22 H 1 0.668 0.010 . 2 . . . . A 16 VAL HG22 . 36403 1 165 . 1 . 1 27 27 VAL HG23 H 1 0.668 0.010 . 2 . . . . A 16 VAL HG23 . 36403 1 166 . 1 . 1 27 27 VAL CA C 13 61.758 0.093 . 1 . . . . A 16 VAL CA . 36403 1 167 . 1 . 1 27 27 VAL CB C 13 32.990 0.059 . 1 . . . . A 16 VAL CB . 36403 1 168 . 1 . 1 27 27 VAL CG1 C 13 21.989 0.067 . 2 . . . . A 16 VAL CG1 . 36403 1 169 . 1 . 1 27 27 VAL CG2 C 13 21.070 0.049 . 2 . . . . A 16 VAL CG2 . 36403 1 170 . 1 . 1 27 27 VAL N N 15 120.909 0.085 . 1 . . . . A 16 VAL N . 36403 1 171 . 1 . 1 28 28 ILE H H 1 9.315 0.003 . 1 . . . . A 17 ILE H . 36403 1 172 . 1 . 1 28 28 ILE HA H 1 4.298 0.004 . 1 . . . . A 17 ILE HA . 36403 1 173 . 1 . 1 28 28 ILE HB H 1 1.768 0.007 . 1 . . . . A 17 ILE HB . 36403 1 174 . 1 . 1 28 28 ILE HG12 H 1 1.285 0.007 . 2 . . . . A 17 ILE HG12 . 36403 1 175 . 1 . 1 28 28 ILE HG13 H 1 1.010 0.005 . 2 . . . . A 17 ILE HG13 . 36403 1 176 . 1 . 1 28 28 ILE HG21 H 1 0.530 0.003 . 1 . . . . A 17 ILE HG21 . 36403 1 177 . 1 . 1 28 28 ILE HG22 H 1 0.530 0.003 . 1 . . . . A 17 ILE HG22 . 36403 1 178 . 1 . 1 28 28 ILE HG23 H 1 0.530 0.003 . 1 . . . . A 17 ILE HG23 . 36403 1 179 . 1 . 1 28 28 ILE HD11 H 1 0.477 0.004 . 1 . . . . A 17 ILE HD11 . 36403 1 180 . 1 . 1 28 28 ILE HD12 H 1 0.477 0.004 . 1 . . . . A 17 ILE HD12 . 36403 1 181 . 1 . 1 28 28 ILE HD13 H 1 0.477 0.004 . 1 . . . . A 17 ILE HD13 . 36403 1 182 . 1 . 1 28 28 ILE CA C 13 58.439 0.063 . 1 . . . . A 17 ILE CA . 36403 1 183 . 1 . 1 28 28 ILE CB C 13 38.957 0.018 . 1 . . . . A 17 ILE CB . 36403 1 184 . 1 . 1 28 28 ILE CG1 C 13 27.167 0.033 . 1 . . . . A 17 ILE CG1 . 36403 1 185 . 1 . 1 28 28 ILE CG2 C 13 16.764 0.040 . 1 . . . . A 17 ILE CG2 . 36403 1 186 . 1 . 1 28 28 ILE CD1 C 13 10.612 0.050 . 1 . . . . A 17 ILE CD1 . 36403 1 187 . 1 . 1 28 28 ILE N N 15 131.900 0.097 . 1 . . . . A 17 ILE N . 36403 1 188 . 1 . 1 29 29 THR H H 1 8.089 0.003 . 1 . . . . A 18 THR H . 36403 1 189 . 1 . 1 29 29 THR HA H 1 5.048 0.012 . 1 . . . . A 18 THR HA . 36403 1 190 . 1 . 1 29 29 THR HB H 1 3.859 0.006 . 1 . . . . A 18 THR HB . 36403 1 191 . 1 . 1 29 29 THR HG21 H 1 0.921 0.006 . 1 . . . . A 18 THR HG21 . 36403 1 192 . 1 . 1 29 29 THR HG22 H 1 0.921 0.006 . 1 . . . . A 18 THR HG22 . 36403 1 193 . 1 . 1 29 29 THR HG23 H 1 0.921 0.006 . 1 . . . . A 18 THR HG23 . 36403 1 194 . 1 . 1 29 29 THR CA C 13 60.909 0.101 . 1 . . . . A 18 THR CA . 36403 1 195 . 1 . 1 29 29 THR CB C 13 69.654 0.027 . 1 . . . . A 18 THR CB . 36403 1 196 . 1 . 1 29 29 THR CG2 C 13 21.510 0.000 . 1 . . . . A 18 THR CG2 . 36403 1 197 . 1 . 1 29 29 THR N N 15 120.969 0.079 . 1 . . . . A 18 THR N . 36403 1 198 . 1 . 1 30 30 LEU H H 1 8.627 0.004 . 1 . . . . A 19 LEU H . 36403 1 199 . 1 . 1 30 30 LEU HA H 1 4.852 0.008 . 1 . . . . A 19 LEU HA . 36403 1 200 . 1 . 1 30 30 LEU HB2 H 1 1.650 0.006 . 2 . . . . A 19 LEU HB2 . 36403 1 201 . 1 . 1 30 30 LEU HB3 H 1 1.069 0.008 . 2 . . . . A 19 LEU HB3 . 36403 1 202 . 1 . 1 30 30 LEU HG H 1 1.353 0.005 . 1 . . . . A 19 LEU HG . 36403 1 203 . 1 . 1 30 30 LEU HD11 H 1 0.687 0.009 . 2 . . . . A 19 LEU HD11 . 36403 1 204 . 1 . 1 30 30 LEU HD12 H 1 0.687 0.009 . 2 . . . . A 19 LEU HD12 . 36403 1 205 . 1 . 1 30 30 LEU HD13 H 1 0.687 0.009 . 2 . . . . A 19 LEU HD13 . 36403 1 206 . 1 . 1 30 30 LEU HD21 H 1 0.715 0.006 . 2 . . . . A 19 LEU HD21 . 36403 1 207 . 1 . 1 30 30 LEU HD22 H 1 0.715 0.006 . 2 . . . . A 19 LEU HD22 . 36403 1 208 . 1 . 1 30 30 LEU HD23 H 1 0.715 0.006 . 2 . . . . A 19 LEU HD23 . 36403 1 209 . 1 . 1 30 30 LEU CA C 13 51.707 0.041 . 1 . . . . A 19 LEU CA . 36403 1 210 . 1 . 1 30 30 LEU CB C 13 45.413 0.044 . 1 . . . . A 19 LEU CB . 36403 1 211 . 1 . 1 30 30 LEU CG C 13 26.533 0.018 . 1 . . . . A 19 LEU CG . 36403 1 212 . 1 . 1 30 30 LEU CD1 C 13 27.617 0.061 . 2 . . . . A 19 LEU CD1 . 36403 1 213 . 1 . 1 30 30 LEU CD2 C 13 23.232 0.093 . 2 . . . . A 19 LEU CD2 . 36403 1 214 . 1 . 1 30 30 LEU N N 15 125.450 0.113 . 1 . . . . A 19 LEU N . 36403 1 215 . 1 . 1 31 31 PRO HA H 1 4.618 0.006 . 1 . . . . A 20 PRO HA . 36403 1 216 . 1 . 1 31 31 PRO HB2 H 1 2.318 0.012 . 2 . . . . A 20 PRO HB2 . 36403 1 217 . 1 . 1 31 31 PRO HB3 H 1 1.646 0.009 . 2 . . . . A 20 PRO HB3 . 36403 1 218 . 1 . 1 31 31 PRO HG2 H 1 1.919 0.004 . 2 . . . . A 20 PRO HG2 . 36403 1 219 . 1 . 1 31 31 PRO HG3 H 1 1.889 0.005 . 2 . . . . A 20 PRO HG3 . 36403 1 220 . 1 . 1 31 31 PRO HD2 H 1 3.707 0.009 . 2 . . . . A 20 PRO HD2 . 36403 1 221 . 1 . 1 31 31 PRO HD3 H 1 3.405 0.010 . 2 . . . . A 20 PRO HD3 . 36403 1 222 . 1 . 1 31 31 PRO CA C 13 62.539 0.057 . 1 . . . . A 20 PRO CA . 36403 1 223 . 1 . 1 31 31 PRO CB C 13 32.225 0.050 . 1 . . . . A 20 PRO CB . 36403 1 224 . 1 . 1 31 31 PRO CG C 13 27.816 0.090 . 1 . . . . A 20 PRO CG . 36403 1 225 . 1 . 1 31 31 PRO CD C 13 49.975 0.094 . 1 . . . . A 20 PRO CD . 36403 1 226 . 1 . 1 32 32 THR H H 1 8.281 0.004 . 1 . . . . A 21 THR H . 36403 1 227 . 1 . 1 32 32 THR HA H 1 3.805 0.005 . 1 . . . . A 21 THR HA . 36403 1 228 . 1 . 1 32 32 THR HB H 1 3.830 0.004 . 1 . . . . A 21 THR HB . 36403 1 229 . 1 . 1 32 32 THR HG21 H 1 1.091 0.004 . 1 . . . . A 21 THR HG21 . 36403 1 230 . 1 . 1 32 32 THR HG22 H 1 1.091 0.004 . 1 . . . . A 21 THR HG22 . 36403 1 231 . 1 . 1 32 32 THR HG23 H 1 1.091 0.004 . 1 . . . . A 21 THR HG23 . 36403 1 232 . 1 . 1 32 32 THR CA C 13 64.922 0.053 . 1 . . . . A 21 THR CA . 36403 1 233 . 1 . 1 32 32 THR CB C 13 68.465 0.049 . 1 . . . . A 21 THR CB . 36403 1 234 . 1 . 1 32 32 THR CG2 C 13 21.958 0.068 . 1 . . . . A 21 THR CG2 . 36403 1 235 . 1 . 1 32 32 THR N N 15 119.851 0.098 . 1 . . . . A 21 THR N . 36403 1 236 . 1 . 1 33 33 GLY H H 1 9.150 0.005 . 1 . . . . A 22 GLY H . 36403 1 237 . 1 . 1 33 33 GLY HA2 H 1 4.282 0.006 . 2 . . . . A 22 GLY HA2 . 36403 1 238 . 1 . 1 33 33 GLY HA3 H 1 3.377 0.008 . 2 . . . . A 22 GLY HA3 . 36403 1 239 . 1 . 1 33 33 GLY CA C 13 45.075 0.056 . 1 . . . . A 22 GLY CA . 36403 1 240 . 1 . 1 33 33 GLY N N 15 115.621 0.084 . 1 . . . . A 22 GLY N . 36403 1 241 . 1 . 1 34 34 SER H H 1 7.303 0.003 . 1 . . . . A 23 SER H . 36403 1 242 . 1 . 1 34 34 SER HA H 1 4.605 0.011 . 1 . . . . A 23 SER HA . 36403 1 243 . 1 . 1 34 34 SER HB2 H 1 3.854 0.011 . 2 . . . . A 23 SER HB2 . 36403 1 244 . 1 . 1 34 34 SER HB3 H 1 3.524 0.014 . 2 . . . . A 23 SER HB3 . 36403 1 245 . 1 . 1 34 34 SER CA C 13 60.642 0.054 . 1 . . . . A 23 SER CA . 36403 1 246 . 1 . 1 34 34 SER N N 15 115.602 0.075 . 1 . . . . A 23 SER N . 36403 1 247 . 1 . 1 35 35 THR H H 1 9.632 0.004 . 1 . . . . A 24 THR H . 36403 1 248 . 1 . 1 35 35 THR HA H 1 5.372 0.008 . 1 . . . . A 24 THR HA . 36403 1 249 . 1 . 1 35 35 THR HB H 1 4.894 0.009 . 1 . . . . A 24 THR HB . 36403 1 250 . 1 . 1 35 35 THR HG21 H 1 1.030 0.009 . 1 . . . . A 24 THR HG21 . 36403 1 251 . 1 . 1 35 35 THR HG22 H 1 1.030 0.009 . 1 . . . . A 24 THR HG22 . 36403 1 252 . 1 . 1 35 35 THR HG23 H 1 1.030 0.009 . 1 . . . . A 24 THR HG23 . 36403 1 253 . 1 . 1 35 35 THR CA C 13 60.040 0.073 . 1 . . . . A 24 THR CA . 36403 1 254 . 1 . 1 35 35 THR CB C 13 70.282 0.095 . 1 . . . . A 24 THR CB . 36403 1 255 . 1 . 1 35 35 THR CG2 C 13 21.157 0.027 . 1 . . . . A 24 THR CG2 . 36403 1 256 . 1 . 1 35 35 THR N N 15 115.113 0.116 . 1 . . . . A 24 THR N . 36403 1 257 . 1 . 1 36 36 PRO HA H 1 3.987 0.009 . 1 . . . . A 25 PRO HA . 36403 1 258 . 1 . 1 36 36 PRO HB2 H 1 1.863 0.008 . 2 . . . . A 25 PRO HB2 . 36403 1 259 . 1 . 1 36 36 PRO HB3 H 1 1.578 0.007 . 2 . . . . A 25 PRO HB3 . 36403 1 260 . 1 . 1 36 36 PRO HG2 H 1 1.355 0.001 . 2 . . . . A 25 PRO HG2 . 36403 1 261 . 1 . 1 36 36 PRO HG3 H 1 1.355 0.001 . 2 . . . . A 25 PRO HG3 . 36403 1 262 . 1 . 1 36 36 PRO HD2 H 1 4.308 0.004 . 2 . . . . A 25 PRO HD2 . 36403 1 263 . 1 . 1 36 36 PRO HD3 H 1 4.027 0.008 . 2 . . . . A 25 PRO HD3 . 36403 1 264 . 1 . 1 36 36 PRO CA C 13 65.825 0.027 . 1 . . . . A 25 PRO CA . 36403 1 265 . 1 . 1 36 36 PRO CB C 13 32.729 0.054 . 1 . . . . A 25 PRO CB . 36403 1 266 . 1 . 1 36 36 PRO CG C 13 27.938 0.010 . 1 . . . . A 25 PRO CG . 36403 1 267 . 1 . 1 36 36 PRO CD C 13 51.065 0.077 . 1 . . . . A 25 PRO CD . 36403 1 268 . 1 . 1 37 37 VAL H H 1 7.432 0.003 . 1 . . . . A 26 VAL H . 36403 1 269 . 1 . 1 37 37 VAL HA H 1 3.574 0.010 . 1 . . . . A 26 VAL HA . 36403 1 270 . 1 . 1 37 37 VAL HB H 1 1.792 0.007 . 1 . . . . A 26 VAL HB . 36403 1 271 . 1 . 1 37 37 VAL HG11 H 1 0.959 0.008 . 2 . . . . A 26 VAL HG11 . 36403 1 272 . 1 . 1 37 37 VAL HG12 H 1 0.959 0.008 . 2 . . . . A 26 VAL HG12 . 36403 1 273 . 1 . 1 37 37 VAL HG13 H 1 0.959 0.008 . 2 . . . . A 26 VAL HG13 . 36403 1 274 . 1 . 1 37 37 VAL HG21 H 1 0.908 0.004 . 2 . . . . A 26 VAL HG21 . 36403 1 275 . 1 . 1 37 37 VAL HG22 H 1 0.908 0.004 . 2 . . . . A 26 VAL HG22 . 36403 1 276 . 1 . 1 37 37 VAL HG23 H 1 0.908 0.004 . 2 . . . . A 26 VAL HG23 . 36403 1 277 . 1 . 1 37 37 VAL CA C 13 66.643 0.064 . 1 . . . . A 26 VAL CA . 36403 1 278 . 1 . 1 37 37 VAL CB C 13 32.055 0.007 . 1 . . . . A 26 VAL CB . 36403 1 279 . 1 . 1 37 37 VAL CG1 C 13 23.728 0.035 . 2 . . . . A 26 VAL CG1 . 36403 1 280 . 1 . 1 37 37 VAL CG2 C 13 21.690 0.052 . 2 . . . . A 26 VAL CG2 . 36403 1 281 . 1 . 1 37 37 VAL N N 15 115.342 0.096 . 1 . . . . A 26 VAL N . 36403 1 282 . 1 . 1 38 38 ASP H H 1 7.864 0.004 . 1 . . . . A 27 ASP H . 36403 1 283 . 1 . 1 38 38 ASP HA H 1 4.436 0.010 . 1 . . . . A 27 ASP HA . 36403 1 284 . 1 . 1 38 38 ASP HB2 H 1 2.895 0.005 . 2 . . . . A 27 ASP HB2 . 36403 1 285 . 1 . 1 38 38 ASP HB3 H 1 2.746 0.007 . 2 . . . . A 27 ASP HB3 . 36403 1 286 . 1 . 1 38 38 ASP CA C 13 57.750 0.075 . 1 . . . . A 27 ASP CA . 36403 1 287 . 1 . 1 38 38 ASP CB C 13 41.512 0.018 . 1 . . . . A 27 ASP CB . 36403 1 288 . 1 . 1 38 38 ASP N N 15 118.602 0.081 . 1 . . . . A 27 ASP N . 36403 1 289 . 1 . 1 39 39 PHE H H 1 7.864 0.004 . 1 . . . . A 28 PHE H . 36403 1 290 . 1 . 1 39 39 PHE HA H 1 3.813 0.002 . 1 . . . . A 28 PHE HA . 36403 1 291 . 1 . 1 39 39 PHE HB2 H 1 3.323 0.014 . 2 . . . . A 28 PHE HB2 . 36403 1 292 . 1 . 1 39 39 PHE HB3 H 1 2.530 0.013 . 2 . . . . A 28 PHE HB3 . 36403 1 293 . 1 . 1 39 39 PHE HD1 H 1 6.776 0.013 . 3 . . . . A 28 PHE HD1 . 36403 1 294 . 1 . 1 39 39 PHE HD2 H 1 6.776 0.013 . 3 . . . . A 28 PHE HD2 . 36403 1 295 . 1 . 1 39 39 PHE HE1 H 1 6.726 0.003 . 3 . . . . A 28 PHE HE1 . 36403 1 296 . 1 . 1 39 39 PHE HE2 H 1 6.726 0.003 . 3 . . . . A 28 PHE HE2 . 36403 1 297 . 1 . 1 39 39 PHE CA C 13 61.604 0.095 . 1 . . . . A 28 PHE CA . 36403 1 298 . 1 . 1 39 39 PHE CB C 13 38.571 0.050 . 1 . . . . A 28 PHE CB . 36403 1 299 . 1 . 1 39 39 PHE N N 15 119.766 0.118 . 1 . . . . A 28 PHE N . 36403 1 300 . 1 . 1 40 40 ALA H H 1 8.477 0.003 . 1 . . . . A 29 ALA H . 36403 1 301 . 1 . 1 40 40 ALA HA H 1 3.698 0.007 . 1 . . . . A 29 ALA HA . 36403 1 302 . 1 . 1 40 40 ALA HB1 H 1 1.491 0.004 . 1 . . . . A 29 ALA HB1 . 36403 1 303 . 1 . 1 40 40 ALA HB2 H 1 1.491 0.004 . 1 . . . . A 29 ALA HB2 . 36403 1 304 . 1 . 1 40 40 ALA HB3 H 1 1.491 0.004 . 1 . . . . A 29 ALA HB3 . 36403 1 305 . 1 . 1 40 40 ALA CA C 13 55.572 0.042 . 1 . . . . A 29 ALA CA . 36403 1 306 . 1 . 1 40 40 ALA CB C 13 18.428 0.026 . 1 . . . . A 29 ALA CB . 36403 1 307 . 1 . 1 40 40 ALA N N 15 121.824 0.121 . 1 . . . . A 29 ALA N . 36403 1 308 . 1 . 1 41 41 TYR H H 1 7.765 0.004 . 1 . . . . A 30 TYR H . 36403 1 309 . 1 . 1 41 41 TYR HA H 1 4.057 0.007 . 1 . . . . A 30 TYR HA . 36403 1 310 . 1 . 1 41 41 TYR HB2 H 1 2.983 0.012 . 2 . . . . A 30 TYR HB2 . 36403 1 311 . 1 . 1 41 41 TYR HB3 H 1 2.871 0.005 . 2 . . . . A 30 TYR HB3 . 36403 1 312 . 1 . 1 41 41 TYR HD1 H 1 7.176 0.011 . 3 . . . . A 30 TYR HD1 . 36403 1 313 . 1 . 1 41 41 TYR HD2 H 1 7.176 0.011 . 3 . . . . A 30 TYR HD2 . 36403 1 314 . 1 . 1 41 41 TYR CA C 13 61.556 0.059 . 1 . . . . A 30 TYR CA . 36403 1 315 . 1 . 1 41 41 TYR CB C 13 38.311 0.038 . 1 . . . . A 30 TYR CB . 36403 1 316 . 1 . 1 41 41 TYR N N 15 114.209 0.113 . 1 . . . . A 30 TYR N . 36403 1 317 . 1 . 1 42 42 ALA H H 1 7.515 0.003 . 1 . . . . A 31 ALA H . 36403 1 318 . 1 . 1 42 42 ALA HA H 1 4.032 0.003 . 1 . . . . A 31 ALA HA . 36403 1 319 . 1 . 1 42 42 ALA HB1 H 1 1.250 0.003 . 1 . . . . A 31 ALA HB1 . 36403 1 320 . 1 . 1 42 42 ALA HB2 H 1 1.250 0.003 . 1 . . . . A 31 ALA HB2 . 36403 1 321 . 1 . 1 42 42 ALA HB3 H 1 1.250 0.003 . 1 . . . . A 31 ALA HB3 . 36403 1 322 . 1 . 1 42 42 ALA CA C 13 54.008 0.051 . 1 . . . . A 31 ALA CA . 36403 1 323 . 1 . 1 42 42 ALA CB C 13 18.753 0.032 . 1 . . . . A 31 ALA CB . 36403 1 324 . 1 . 1 42 42 ALA N N 15 120.650 0.106 . 1 . . . . A 31 ALA N . 36403 1 325 . 1 . 1 43 43 VAL H H 1 7.448 0.005 . 1 . . . . A 32 VAL H . 36403 1 326 . 1 . 1 43 43 VAL HA H 1 3.653 0.004 . 1 . . . . A 32 VAL HA . 36403 1 327 . 1 . 1 43 43 VAL HB H 1 1.555 0.009 . 1 . . . . A 32 VAL HB . 36403 1 328 . 1 . 1 43 43 VAL HG11 H 1 0.368 0.007 . 2 . . . . A 32 VAL HG11 . 36403 1 329 . 1 . 1 43 43 VAL HG12 H 1 0.368 0.007 . 2 . . . . A 32 VAL HG12 . 36403 1 330 . 1 . 1 43 43 VAL HG13 H 1 0.368 0.007 . 2 . . . . A 32 VAL HG13 . 36403 1 331 . 1 . 1 43 43 VAL HG21 H 1 0.203 0.006 . 2 . . . . A 32 VAL HG21 . 36403 1 332 . 1 . 1 43 43 VAL HG22 H 1 0.203 0.006 . 2 . . . . A 32 VAL HG22 . 36403 1 333 . 1 . 1 43 43 VAL HG23 H 1 0.203 0.006 . 2 . . . . A 32 VAL HG23 . 36403 1 334 . 1 . 1 43 43 VAL CA C 13 64.159 0.032 . 1 . . . . A 32 VAL CA . 36403 1 335 . 1 . 1 43 43 VAL CB C 13 32.639 0.006 . 1 . . . . A 32 VAL CB . 36403 1 336 . 1 . 1 43 43 VAL CG1 C 13 20.835 0.039 . 2 . . . . A 32 VAL CG1 . 36403 1 337 . 1 . 1 43 43 VAL CG2 C 13 20.809 0.068 . 2 . . . . A 32 VAL CG2 . 36403 1 338 . 1 . 1 43 43 VAL N N 15 115.315 0.063 . 1 . . . . A 32 VAL N . 36403 1 339 . 1 . 1 44 44 HIS H H 1 7.904 0.005 . 1 . . . . A 33 HIS H . 36403 1 340 . 1 . 1 44 44 HIS HA H 1 4.566 0.018 . 1 . . . . A 33 HIS HA . 36403 1 341 . 1 . 1 44 44 HIS HB2 H 1 3.053 0.012 . 2 . . . . A 33 HIS HB2 . 36403 1 342 . 1 . 1 44 44 HIS HB3 H 1 2.938 0.007 . 2 . . . . A 33 HIS HB3 . 36403 1 343 . 1 . 1 44 44 HIS CA C 13 56.424 0.013 . 1 . . . . A 33 HIS CA . 36403 1 344 . 1 . 1 44 44 HIS CB C 13 30.903 0.110 . 1 . . . . A 33 HIS CB . 36403 1 345 . 1 . 1 44 44 HIS N N 15 119.168 0.138 . 1 . . . . A 33 HIS N . 36403 1 346 . 1 . 1 45 45 THR HA H 1 3.973 0.006 . 1 . . . . A 34 THR HA . 36403 1 347 . 1 . 1 45 45 THR HB H 1 4.021 0.004 . 1 . . . . A 34 THR HB . 36403 1 348 . 1 . 1 45 45 THR HG21 H 1 1.114 0.004 . 1 . . . . A 34 THR HG21 . 36403 1 349 . 1 . 1 45 45 THR HG22 H 1 1.114 0.004 . 1 . . . . A 34 THR HG22 . 36403 1 350 . 1 . 1 45 45 THR HG23 H 1 1.114 0.004 . 1 . . . . A 34 THR HG23 . 36403 1 351 . 1 . 1 45 45 THR CA C 13 64.971 0.056 . 1 . . . . A 34 THR CA . 36403 1 352 . 1 . 1 45 45 THR CB C 13 69.341 0.027 . 1 . . . . A 34 THR CB . 36403 1 353 . 1 . 1 45 45 THR CG2 C 13 21.692 0.131 . 1 . . . . A 34 THR CG2 . 36403 1 354 . 1 . 1 46 46 GLU HA H 1 4.128 0.007 . 1 . . . . A 35 GLU HA . 36403 1 355 . 1 . 1 46 46 GLU HB2 H 1 1.956 0.009 . 2 . . . . A 35 GLU HB2 . 36403 1 356 . 1 . 1 46 46 GLU HB3 H 1 1.904 0.003 . 2 . . . . A 35 GLU HB3 . 36403 1 357 . 1 . 1 46 46 GLU HG2 H 1 2.201 0.011 . 2 . . . . A 35 GLU HG2 . 36403 1 358 . 1 . 1 46 46 GLU HG3 H 1 2.201 0.011 . 2 . . . . A 35 GLU HG3 . 36403 1 359 . 1 . 1 46 46 GLU CA C 13 57.763 0.116 . 1 . . . . A 35 GLU CA . 36403 1 360 . 1 . 1 46 46 GLU CB C 13 29.780 0.074 . 1 . . . . A 35 GLU CB . 36403 1 361 . 1 . 1 46 46 GLU CG C 13 36.374 0.037 . 1 . . . . A 35 GLU CG . 36403 1 362 . 1 . 1 47 47 VAL H H 1 7.727 0.012 . 1 . . . . A 36 VAL H . 36403 1 363 . 1 . 1 47 47 VAL HA H 1 3.768 0.005 . 1 . . . . A 36 VAL HA . 36403 1 364 . 1 . 1 47 47 VAL HB H 1 2.015 0.004 . 1 . . . . A 36 VAL HB . 36403 1 365 . 1 . 1 47 47 VAL HG11 H 1 0.737 0.008 . 2 . . . . A 36 VAL HG11 . 36403 1 366 . 1 . 1 47 47 VAL HG12 H 1 0.737 0.008 . 2 . . . . A 36 VAL HG12 . 36403 1 367 . 1 . 1 47 47 VAL HG13 H 1 0.737 0.008 . 2 . . . . A 36 VAL HG13 . 36403 1 368 . 1 . 1 47 47 VAL HG21 H 1 0.706 0.006 . 2 . . . . A 36 VAL HG21 . 36403 1 369 . 1 . 1 47 47 VAL HG22 H 1 0.706 0.006 . 2 . . . . A 36 VAL HG22 . 36403 1 370 . 1 . 1 47 47 VAL HG23 H 1 0.706 0.006 . 2 . . . . A 36 VAL HG23 . 36403 1 371 . 1 . 1 47 47 VAL CA C 13 63.136 0.010 . 1 . . . . A 36 VAL CA . 36403 1 372 . 1 . 1 47 47 VAL CB C 13 31.895 0.035 . 1 . . . . A 36 VAL CB . 36403 1 373 . 1 . 1 47 47 VAL CG1 C 13 21.323 0.054 . 2 . . . . A 36 VAL CG1 . 36403 1 374 . 1 . 1 47 47 VAL CG2 C 13 21.206 0.085 . 2 . . . . A 36 VAL CG2 . 36403 1 375 . 1 . 1 47 47 VAL N N 15 120.648 0.073 . 1 . . . . A 36 VAL N . 36403 1 376 . 1 . 1 48 48 GLY HA2 H 1 3.892 0.000 . 2 . . . . A 37 GLY HA2 . 36403 1 377 . 1 . 1 48 48 GLY HA3 H 1 3.818 0.000 . 2 . . . . A 37 GLY HA3 . 36403 1 378 . 1 . 1 48 48 GLY CA C 13 45.167 0.020 . 1 . . . . A 37 GLY CA . 36403 1 379 . 1 . 1 49 49 HIS HA H 1 4.662 0.001 . 1 . . . . A 38 HIS HA . 36403 1 380 . 1 . 1 49 49 HIS HB2 H 1 2.911 0.000 . 2 . . . . A 38 HIS HB2 . 36403 1 381 . 1 . 1 49 49 HIS HB3 H 1 2.815 0.001 . 2 . . . . A 38 HIS HB3 . 36403 1 382 . 1 . 1 49 49 HIS CA C 13 54.389 0.003 . 1 . . . . A 38 HIS CA . 36403 1 383 . 1 . 1 50 50 ARG HA H 1 4.271 0.005 . 1 . . . . A 39 ARG HA . 36403 1 384 . 1 . 1 50 50 ARG HB2 H 1 1.835 0.006 . 2 . . . . A 39 ARG HB2 . 36403 1 385 . 1 . 1 50 50 ARG HB3 H 1 1.597 0.010 . 2 . . . . A 39 ARG HB3 . 36403 1 386 . 1 . 1 50 50 ARG HG2 H 1 1.403 0.011 . 2 . . . . A 39 ARG HG2 . 36403 1 387 . 1 . 1 50 50 ARG HG3 H 1 1.380 0.007 . 2 . . . . A 39 ARG HG3 . 36403 1 388 . 1 . 1 50 50 ARG HD2 H 1 3.071 0.005 . 2 . . . . A 39 ARG HD2 . 36403 1 389 . 1 . 1 50 50 ARG HD3 H 1 3.071 0.005 . 2 . . . . A 39 ARG HD3 . 36403 1 390 . 1 . 1 50 50 ARG CA C 13 55.207 0.033 . 1 . . . . A 39 ARG CA . 36403 1 391 . 1 . 1 50 50 ARG CB C 13 30.978 0.035 . 1 . . . . A 39 ARG CB . 36403 1 392 . 1 . 1 50 50 ARG CG C 13 27.331 0.081 . 1 . . . . A 39 ARG CG . 36403 1 393 . 1 . 1 50 50 ARG CD C 13 43.357 0.063 . 1 . . . . A 39 ARG CD . 36403 1 394 . 1 . 1 51 51 CYS HA H 1 4.231 0.011 . 1 . . . . A 40 CYS HA . 36403 1 395 . 1 . 1 51 51 CYS HB2 H 1 2.775 0.004 . 2 . . . . A 40 CYS HB2 . 36403 1 396 . 1 . 1 51 51 CYS HB3 H 1 2.660 0.011 . 2 . . . . A 40 CYS HB3 . 36403 1 397 . 1 . 1 51 51 CYS CA C 13 60.018 0.079 . 1 . . . . A 40 CYS CA . 36403 1 398 . 1 . 1 51 51 CYS CB C 13 27.132 0.020 . 1 . . . . A 40 CYS CB . 36403 1 399 . 1 . 1 52 52 ILE H H 1 8.694 0.007 . 1 . . . . A 41 ILE H . 36403 1 400 . 1 . 1 52 52 ILE HA H 1 4.484 0.005 . 1 . . . . A 41 ILE HA . 36403 1 401 . 1 . 1 52 52 ILE HB H 1 1.960 0.005 . 1 . . . . A 41 ILE HB . 36403 1 402 . 1 . 1 52 52 ILE HG12 H 1 1.181 0.010 . 2 . . . . A 41 ILE HG12 . 36403 1 403 . 1 . 1 52 52 ILE HG13 H 1 0.993 0.005 . 2 . . . . A 41 ILE HG13 . 36403 1 404 . 1 . 1 52 52 ILE HG21 H 1 0.819 0.006 . 1 . . . . A 41 ILE HG21 . 36403 1 405 . 1 . 1 52 52 ILE HG22 H 1 0.819 0.006 . 1 . . . . A 41 ILE HG22 . 36403 1 406 . 1 . 1 52 52 ILE HG23 H 1 0.819 0.006 . 1 . . . . A 41 ILE HG23 . 36403 1 407 . 1 . 1 52 52 ILE HD11 H 1 0.734 0.003 . 1 . . . . A 41 ILE HD11 . 36403 1 408 . 1 . 1 52 52 ILE HD12 H 1 0.734 0.003 . 1 . . . . A 41 ILE HD12 . 36403 1 409 . 1 . 1 52 52 ILE HD13 H 1 0.734 0.003 . 1 . . . . A 41 ILE HD13 . 36403 1 410 . 1 . 1 52 52 ILE CA C 13 60.690 0.028 . 1 . . . . A 41 ILE CA . 36403 1 411 . 1 . 1 52 52 ILE CB C 13 40.450 0.030 . 1 . . . . A 41 ILE CB . 36403 1 412 . 1 . 1 52 52 ILE CG1 C 13 26.772 0.040 . 1 . . . . A 41 ILE CG1 . 36403 1 413 . 1 . 1 52 52 ILE CG2 C 13 18.338 0.101 . 1 . . . . A 41 ILE CG2 . 36403 1 414 . 1 . 1 52 52 ILE CD1 C 13 13.822 0.057 . 1 . . . . A 41 ILE CD1 . 36403 1 415 . 1 . 1 52 52 ILE N N 15 120.090 0.052 . 1 . . . . A 41 ILE N . 36403 1 416 . 1 . 1 53 53 GLY H H 1 7.682 0.006 . 1 . . . . A 42 GLY H . 36403 1 417 . 1 . 1 53 53 GLY HA2 H 1 4.135 0.012 . 2 . . . . A 42 GLY HA2 . 36403 1 418 . 1 . 1 53 53 GLY HA3 H 1 3.627 0.012 . 2 . . . . A 42 GLY HA3 . 36403 1 419 . 1 . 1 53 53 GLY CA C 13 45.045 0.067 . 1 . . . . A 42 GLY CA . 36403 1 420 . 1 . 1 53 53 GLY N N 15 109.576 0.100 . 1 . . . . A 42 GLY N . 36403 1 421 . 1 . 1 54 54 ALA H H 1 8.438 0.004 . 1 . . . . A 43 ALA H . 36403 1 422 . 1 . 1 54 54 ALA HA H 1 4.967 0.007 . 1 . . . . A 43 ALA HA . 36403 1 423 . 1 . 1 54 54 ALA HB1 H 1 0.972 0.007 . 1 . . . . A 43 ALA HB1 . 36403 1 424 . 1 . 1 54 54 ALA HB2 H 1 0.972 0.007 . 1 . . . . A 43 ALA HB2 . 36403 1 425 . 1 . 1 54 54 ALA HB3 H 1 0.972 0.007 . 1 . . . . A 43 ALA HB3 . 36403 1 426 . 1 . 1 54 54 ALA CA C 13 51.199 0.048 . 1 . . . . A 43 ALA CA . 36403 1 427 . 1 . 1 54 54 ALA CB C 13 23.521 0.037 . 1 . . . . A 43 ALA CB . 36403 1 428 . 1 . 1 54 54 ALA N N 15 119.800 0.090 . 1 . . . . A 43 ALA N . 36403 1 429 . 1 . 1 55 55 ARG H H 1 8.861 0.014 . 1 . . . . A 44 ARG H . 36403 1 430 . 1 . 1 55 55 ARG HA H 1 5.092 0.006 . 1 . . . . A 44 ARG HA . 36403 1 431 . 1 . 1 55 55 ARG HB2 H 1 1.522 0.006 . 2 . . . . A 44 ARG HB2 . 36403 1 432 . 1 . 1 55 55 ARG HB3 H 1 1.313 0.007 . 2 . . . . A 44 ARG HB3 . 36403 1 433 . 1 . 1 55 55 ARG HG2 H 1 1.339 0.013 . 2 . . . . A 44 ARG HG2 . 36403 1 434 . 1 . 1 55 55 ARG HG3 H 1 1.220 0.012 . 2 . . . . A 44 ARG HG3 . 36403 1 435 . 1 . 1 55 55 ARG HD2 H 1 2.952 0.010 . 2 . . . . A 44 ARG HD2 . 36403 1 436 . 1 . 1 55 55 ARG HD3 H 1 2.952 0.010 . 2 . . . . A 44 ARG HD3 . 36403 1 437 . 1 . 1 55 55 ARG CA C 13 54.491 0.082 . 1 . . . . A 44 ARG CA . 36403 1 438 . 1 . 1 55 55 ARG CB C 13 35.136 0.064 . 1 . . . . A 44 ARG CB . 36403 1 439 . 1 . 1 55 55 ARG CG C 13 28.267 0.032 . 1 . . . . A 44 ARG CG . 36403 1 440 . 1 . 1 55 55 ARG CD C 13 43.626 0.066 . 1 . . . . A 44 ARG CD . 36403 1 441 . 1 . 1 55 55 ARG N N 15 118.632 0.093 . 1 . . . . A 44 ARG N . 36403 1 442 . 1 . 1 56 56 VAL H H 1 8.874 0.008 . 1 . . . . A 45 VAL H . 36403 1 443 . 1 . 1 56 56 VAL HA H 1 4.857 0.006 . 1 . . . . A 45 VAL HA . 36403 1 444 . 1 . 1 56 56 VAL HB H 1 1.598 0.004 . 1 . . . . A 45 VAL HB . 36403 1 445 . 1 . 1 56 56 VAL HG11 H 1 0.604 0.003 . 2 . . . . A 45 VAL HG11 . 36403 1 446 . 1 . 1 56 56 VAL HG12 H 1 0.604 0.003 . 2 . . . . A 45 VAL HG12 . 36403 1 447 . 1 . 1 56 56 VAL HG13 H 1 0.604 0.003 . 2 . . . . A 45 VAL HG13 . 36403 1 448 . 1 . 1 56 56 VAL HG21 H 1 0.697 0.003 . 2 . . . . A 45 VAL HG21 . 36403 1 449 . 1 . 1 56 56 VAL HG22 H 1 0.697 0.003 . 2 . . . . A 45 VAL HG22 . 36403 1 450 . 1 . 1 56 56 VAL HG23 H 1 0.697 0.003 . 2 . . . . A 45 VAL HG23 . 36403 1 451 . 1 . 1 56 56 VAL CA C 13 60.482 0.047 . 1 . . . . A 45 VAL CA . 36403 1 452 . 1 . 1 56 56 VAL CB C 13 33.779 0.028 . 1 . . . . A 45 VAL CB . 36403 1 453 . 1 . 1 56 56 VAL CG1 C 13 22.944 0.038 . 2 . . . . A 45 VAL CG1 . 36403 1 454 . 1 . 1 56 56 VAL CG2 C 13 21.492 0.049 . 2 . . . . A 45 VAL CG2 . 36403 1 455 . 1 . 1 56 56 VAL N N 15 122.383 0.047 . 1 . . . . A 45 VAL N . 36403 1 456 . 1 . 1 57 57 ASN H H 1 9.974 0.009 . 1 . . . . A 46 ASN H . 36403 1 457 . 1 . 1 57 57 ASN HA H 1 4.291 0.006 . 1 . . . . A 46 ASN HA . 36403 1 458 . 1 . 1 57 57 ASN HB2 H 1 3.065 0.010 . 2 . . . . A 46 ASN HB2 . 36403 1 459 . 1 . 1 57 57 ASN HB3 H 1 2.838 0.005 . 2 . . . . A 46 ASN HB3 . 36403 1 460 . 1 . 1 57 57 ASN CA C 13 53.779 0.084 . 1 . . . . A 46 ASN CA . 36403 1 461 . 1 . 1 57 57 ASN CB C 13 36.536 0.071 . 1 . . . . A 46 ASN CB . 36403 1 462 . 1 . 1 57 57 ASN N N 15 129.478 0.076 . 1 . . . . A 46 ASN N . 36403 1 463 . 1 . 1 58 58 GLY H H 1 8.897 0.060 . 1 . . . . A 47 GLY H . 36403 1 464 . 1 . 1 58 58 GLY HA2 H 1 4.125 0.000 . 2 . . . . A 47 GLY HA2 . 36403 1 465 . 1 . 1 58 58 GLY HA3 H 1 3.502 0.000 . 2 . . . . A 47 GLY HA3 . 36403 1 466 . 1 . 1 58 58 GLY CA C 13 45.348 0.060 . 1 . . . . A 47 GLY CA . 36403 1 467 . 1 . 1 58 58 GLY N N 15 102.008 0.070 . 1 . . . . A 47 GLY N . 36403 1 468 . 1 . 1 59 59 ARG H H 1 7.734 0.005 . 1 . . . . A 48 ARG H . 36403 1 469 . 1 . 1 59 59 ARG HA H 1 4.636 0.004 . 1 . . . . A 48 ARG HA . 36403 1 470 . 1 . 1 59 59 ARG HB2 H 1 1.755 0.008 . 2 . . . . A 48 ARG HB2 . 36403 1 471 . 1 . 1 59 59 ARG HB3 H 1 1.675 0.001 . 2 . . . . A 48 ARG HB3 . 36403 1 472 . 1 . 1 59 59 ARG HG2 H 1 1.565 0.007 . 2 . . . . A 48 ARG HG2 . 36403 1 473 . 1 . 1 59 59 ARG HG3 H 1 1.565 0.007 . 2 . . . . A 48 ARG HG3 . 36403 1 474 . 1 . 1 59 59 ARG HD2 H 1 3.126 0.008 . 2 . . . . A 48 ARG HD2 . 36403 1 475 . 1 . 1 59 59 ARG HD3 H 1 3.126 0.008 . 2 . . . . A 48 ARG HD3 . 36403 1 476 . 1 . 1 59 59 ARG CA C 13 54.086 0.147 . 1 . . . . A 48 ARG CA . 36403 1 477 . 1 . 1 59 59 ARG CB C 13 32.294 0.020 . 1 . . . . A 48 ARG CB . 36403 1 478 . 1 . 1 59 59 ARG CG C 13 26.979 0.017 . 1 . . . . A 48 ARG CG . 36403 1 479 . 1 . 1 59 59 ARG CD C 13 43.306 0.034 . 1 . . . . A 48 ARG CD . 36403 1 480 . 1 . 1 59 59 ARG N N 15 121.592 0.088 . 1 . . . . A 48 ARG N . 36403 1 481 . 1 . 1 60 60 LEU H H 1 8.606 0.007 . 1 . . . . A 49 LEU H . 36403 1 482 . 1 . 1 60 60 LEU HA H 1 4.619 0.007 . 1 . . . . A 49 LEU HA . 36403 1 483 . 1 . 1 60 60 LEU HB2 H 1 1.620 0.008 . 2 . . . . A 49 LEU HB2 . 36403 1 484 . 1 . 1 60 60 LEU HB3 H 1 1.471 0.006 . 2 . . . . A 49 LEU HB3 . 36403 1 485 . 1 . 1 60 60 LEU HG H 1 1.627 0.004 . 1 . . . . A 49 LEU HG . 36403 1 486 . 1 . 1 60 60 LEU HD11 H 1 0.907 0.007 . 2 . . . . A 49 LEU HD11 . 36403 1 487 . 1 . 1 60 60 LEU HD12 H 1 0.907 0.007 . 2 . . . . A 49 LEU HD12 . 36403 1 488 . 1 . 1 60 60 LEU HD13 H 1 0.907 0.007 . 2 . . . . A 49 LEU HD13 . 36403 1 489 . 1 . 1 60 60 LEU HD21 H 1 0.860 0.004 . 2 . . . . A 49 LEU HD21 . 36403 1 490 . 1 . 1 60 60 LEU HD22 H 1 0.860 0.004 . 2 . . . . A 49 LEU HD22 . 36403 1 491 . 1 . 1 60 60 LEU HD23 H 1 0.860 0.004 . 2 . . . . A 49 LEU HD23 . 36403 1 492 . 1 . 1 60 60 LEU CA C 13 56.392 0.046 . 1 . . . . A 49 LEU CA . 36403 1 493 . 1 . 1 60 60 LEU CB C 13 42.165 0.034 . 1 . . . . A 49 LEU CB . 36403 1 494 . 1 . 1 60 60 LEU CG C 13 27.271 0.050 . 1 . . . . A 49 LEU CG . 36403 1 495 . 1 . 1 60 60 LEU CD1 C 13 25.243 0.053 . 2 . . . . A 49 LEU CD1 . 36403 1 496 . 1 . 1 60 60 LEU CD2 C 13 23.817 0.050 . 2 . . . . A 49 LEU CD2 . 36403 1 497 . 1 . 1 60 60 LEU N N 15 125.326 0.050 . 1 . . . . A 49 LEU N . 36403 1 498 . 1 . 1 61 61 VAL H H 1 7.946 0.005 . 1 . . . . A 50 VAL H . 36403 1 499 . 1 . 1 61 61 VAL HA H 1 4.689 0.010 . 1 . . . . A 50 VAL HA . 36403 1 500 . 1 . 1 61 61 VAL HB H 1 2.212 0.009 . 1 . . . . A 50 VAL HB . 36403 1 501 . 1 . 1 61 61 VAL HG11 H 1 0.816 0.005 . 2 . . . . A 50 VAL HG11 . 36403 1 502 . 1 . 1 61 61 VAL HG12 H 1 0.816 0.005 . 2 . . . . A 50 VAL HG12 . 36403 1 503 . 1 . 1 61 61 VAL HG13 H 1 0.816 0.005 . 2 . . . . A 50 VAL HG13 . 36403 1 504 . 1 . 1 61 61 VAL HG21 H 1 0.513 0.009 . 2 . . . . A 50 VAL HG21 . 36403 1 505 . 1 . 1 61 61 VAL HG22 H 1 0.513 0.009 . 2 . . . . A 50 VAL HG22 . 36403 1 506 . 1 . 1 61 61 VAL HG23 H 1 0.513 0.009 . 2 . . . . A 50 VAL HG23 . 36403 1 507 . 1 . 1 61 61 VAL CA C 13 58.420 0.034 . 1 . . . . A 50 VAL CA . 36403 1 508 . 1 . 1 61 61 VAL CB C 13 36.368 0.118 . 1 . . . . A 50 VAL CB . 36403 1 509 . 1 . 1 61 61 VAL CG1 C 13 21.980 0.065 . 2 . . . . A 50 VAL CG1 . 36403 1 510 . 1 . 1 61 61 VAL CG2 C 13 18.890 0.027 . 2 . . . . A 50 VAL CG2 . 36403 1 511 . 1 . 1 61 61 VAL N N 15 115.217 0.116 . 1 . . . . A 50 VAL N . 36403 1 512 . 1 . 1 62 62 ALA H H 1 8.168 0.004 . 1 . . . . A 51 ALA H . 36403 1 513 . 1 . 1 62 62 ALA HA H 1 4.313 0.005 . 1 . . . . A 51 ALA HA . 36403 1 514 . 1 . 1 62 62 ALA HB1 H 1 1.413 0.004 . 1 . . . . A 51 ALA HB1 . 36403 1 515 . 1 . 1 62 62 ALA HB2 H 1 1.413 0.004 . 1 . . . . A 51 ALA HB2 . 36403 1 516 . 1 . 1 62 62 ALA HB3 H 1 1.413 0.004 . 1 . . . . A 51 ALA HB3 . 36403 1 517 . 1 . 1 62 62 ALA CA C 13 51.452 0.023 . 1 . . . . A 51 ALA CA . 36403 1 518 . 1 . 1 62 62 ALA CB C 13 19.257 0.092 . 1 . . . . A 51 ALA CB . 36403 1 519 . 1 . 1 62 62 ALA N N 15 122.746 0.101 . 1 . . . . A 51 ALA N . 36403 1 520 . 1 . 1 63 63 LEU H H 1 8.375 0.004 . 1 . . . . A 52 LEU H . 36403 1 521 . 1 . 1 63 63 LEU HA H 1 3.683 0.009 . 1 . . . . A 52 LEU HA . 36403 1 522 . 1 . 1 63 63 LEU HB2 H 1 1.624 0.005 . 2 . . . . A 52 LEU HB2 . 36403 1 523 . 1 . 1 63 63 LEU HB3 H 1 1.316 0.007 . 2 . . . . A 52 LEU HB3 . 36403 1 524 . 1 . 1 63 63 LEU HG H 1 1.619 0.006 . 1 . . . . A 52 LEU HG . 36403 1 525 . 1 . 1 63 63 LEU HD11 H 1 0.678 0.009 . 2 . . . . A 52 LEU HD11 . 36403 1 526 . 1 . 1 63 63 LEU HD12 H 1 0.678 0.009 . 2 . . . . A 52 LEU HD12 . 36403 1 527 . 1 . 1 63 63 LEU HD13 H 1 0.678 0.009 . 2 . . . . A 52 LEU HD13 . 36403 1 528 . 1 . 1 63 63 LEU HD21 H 1 0.488 0.008 . 2 . . . . A 52 LEU HD21 . 36403 1 529 . 1 . 1 63 63 LEU HD22 H 1 0.488 0.008 . 2 . . . . A 52 LEU HD22 . 36403 1 530 . 1 . 1 63 63 LEU HD23 H 1 0.488 0.008 . 2 . . . . A 52 LEU HD23 . 36403 1 531 . 1 . 1 63 63 LEU CA C 13 57.124 0.028 . 1 . . . . A 52 LEU CA . 36403 1 532 . 1 . 1 63 63 LEU CB C 13 40.722 0.044 . 1 . . . . A 52 LEU CB . 36403 1 533 . 1 . 1 63 63 LEU CG C 13 27.040 0.026 . 1 . . . . A 52 LEU CG . 36403 1 534 . 1 . 1 63 63 LEU CD1 C 13 25.299 0.049 . 2 . . . . A 52 LEU CD1 . 36403 1 535 . 1 . 1 63 63 LEU CD2 C 13 22.781 0.054 . 2 . . . . A 52 LEU CD2 . 36403 1 536 . 1 . 1 63 63 LEU N N 15 118.493 0.095 . 1 . . . . A 52 LEU N . 36403 1 537 . 1 . 1 64 64 GLU H H 1 7.468 0.004 . 1 . . . . A 53 GLU H . 36403 1 538 . 1 . 1 64 64 GLU HA H 1 4.263 0.008 . 1 . . . . A 53 GLU HA . 36403 1 539 . 1 . 1 64 64 GLU HB2 H 1 2.046 0.012 . 2 . . . . A 53 GLU HB2 . 36403 1 540 . 1 . 1 64 64 GLU HB3 H 1 1.867 0.008 . 2 . . . . A 53 GLU HB3 . 36403 1 541 . 1 . 1 64 64 GLU HG2 H 1 2.220 0.009 . 2 . . . . A 53 GLU HG2 . 36403 1 542 . 1 . 1 64 64 GLU HG3 H 1 2.074 0.012 . 2 . . . . A 53 GLU HG3 . 36403 1 543 . 1 . 1 64 64 GLU CA C 13 56.074 0.066 . 1 . . . . A 53 GLU CA . 36403 1 544 . 1 . 1 64 64 GLU CB C 13 28.862 0.055 . 1 . . . . A 53 GLU CB . 36403 1 545 . 1 . 1 64 64 GLU CG C 13 36.372 0.047 . 1 . . . . A 53 GLU CG . 36403 1 546 . 1 . 1 64 64 GLU N N 15 111.505 0.108 . 1 . . . . A 53 GLU N . 36403 1 547 . 1 . 1 65 65 ARG H H 1 7.203 0.004 . 1 . . . . A 54 ARG H . 36403 1 548 . 1 . 1 65 65 ARG HA H 1 3.853 0.005 . 1 . . . . A 54 ARG HA . 36403 1 549 . 1 . 1 65 65 ARG HB2 H 1 1.909 0.006 . 2 . . . . A 54 ARG HB2 . 36403 1 550 . 1 . 1 65 65 ARG HB3 H 1 1.459 0.004 . 2 . . . . A 54 ARG HB3 . 36403 1 551 . 1 . 1 65 65 ARG HG2 H 1 1.587 0.005 . 2 . . . . A 54 ARG HG2 . 36403 1 552 . 1 . 1 65 65 ARG HG3 H 1 1.454 0.008 . 2 . . . . A 54 ARG HG3 . 36403 1 553 . 1 . 1 65 65 ARG HD2 H 1 3.168 0.006 . 2 . . . . A 54 ARG HD2 . 36403 1 554 . 1 . 1 65 65 ARG HD3 H 1 2.755 0.011 . 2 . . . . A 54 ARG HD3 . 36403 1 555 . 1 . 1 65 65 ARG CA C 13 56.370 0.088 . 1 . . . . A 54 ARG CA . 36403 1 556 . 1 . 1 65 65 ARG CB C 13 31.997 0.046 . 1 . . . . A 54 ARG CB . 36403 1 557 . 1 . 1 65 65 ARG CG C 13 27.804 0.000 . 1 . . . . A 54 ARG CG . 36403 1 558 . 1 . 1 65 65 ARG CD C 13 44.419 0.042 . 1 . . . . A 54 ARG CD . 36403 1 559 . 1 . 1 65 65 ARG N N 15 123.439 0.098 . 1 . . . . A 54 ARG N . 36403 1 560 . 1 . 1 66 66 LYS H H 1 8.246 0.004 . 1 . . . . A 55 LYS H . 36403 1 561 . 1 . 1 66 66 LYS HA H 1 4.052 0.006 . 1 . . . . A 55 LYS HA . 36403 1 562 . 1 . 1 66 66 LYS HB2 H 1 1.627 0.008 . 2 . . . . A 55 LYS HB2 . 36403 1 563 . 1 . 1 66 66 LYS HB3 H 1 1.627 0.008 . 2 . . . . A 55 LYS HB3 . 36403 1 564 . 1 . 1 66 66 LYS HG2 H 1 1.377 0.006 . 2 . . . . A 55 LYS HG2 . 36403 1 565 . 1 . 1 66 66 LYS HG3 H 1 1.329 0.006 . 2 . . . . A 55 LYS HG3 . 36403 1 566 . 1 . 1 66 66 LYS HD2 H 1 1.583 0.004 . 2 . . . . A 55 LYS HD2 . 36403 1 567 . 1 . 1 66 66 LYS HD3 H 1 1.533 0.006 . 2 . . . . A 55 LYS HD3 . 36403 1 568 . 1 . 1 66 66 LYS HE2 H 1 2.926 0.014 . 2 . . . . A 55 LYS HE2 . 36403 1 569 . 1 . 1 66 66 LYS HE3 H 1 2.906 0.007 . 2 . . . . A 55 LYS HE3 . 36403 1 570 . 1 . 1 66 66 LYS CA C 13 56.318 0.029 . 1 . . . . A 55 LYS CA . 36403 1 571 . 1 . 1 66 66 LYS CB C 13 32.073 0.038 . 1 . . . . A 55 LYS CB . 36403 1 572 . 1 . 1 66 66 LYS CG C 13 25.105 0.070 . 1 . . . . A 55 LYS CG . 36403 1 573 . 1 . 1 66 66 LYS CD C 13 29.146 0.047 . 1 . . . . A 55 LYS CD . 36403 1 574 . 1 . 1 66 66 LYS CE C 13 42.107 0.059 . 1 . . . . A 55 LYS CE . 36403 1 575 . 1 . 1 66 66 LYS N N 15 125.039 0.109 . 1 . . . . A 55 LYS N . 36403 1 576 . 1 . 1 67 67 LEU H H 1 8.363 0.006 . 1 . . . . A 56 LEU H . 36403 1 577 . 1 . 1 67 67 LEU HA H 1 4.075 0.007 . 1 . . . . A 56 LEU HA . 36403 1 578 . 1 . 1 67 67 LEU HB2 H 1 1.277 0.008 . 2 . . . . A 56 LEU HB2 . 36403 1 579 . 1 . 1 67 67 LEU HB3 H 1 0.993 0.006 . 2 . . . . A 56 LEU HB3 . 36403 1 580 . 1 . 1 67 67 LEU HG H 1 1.387 0.005 . 1 . . . . A 56 LEU HG . 36403 1 581 . 1 . 1 67 67 LEU HD11 H 1 0.433 0.008 . 2 . . . . A 56 LEU HD11 . 36403 1 582 . 1 . 1 67 67 LEU HD12 H 1 0.433 0.008 . 2 . . . . A 56 LEU HD12 . 36403 1 583 . 1 . 1 67 67 LEU HD13 H 1 0.433 0.008 . 2 . . . . A 56 LEU HD13 . 36403 1 584 . 1 . 1 67 67 LEU HD21 H 1 0.581 0.005 . 2 . . . . A 56 LEU HD21 . 36403 1 585 . 1 . 1 67 67 LEU HD22 H 1 0.581 0.005 . 2 . . . . A 56 LEU HD22 . 36403 1 586 . 1 . 1 67 67 LEU HD23 H 1 0.581 0.005 . 2 . . . . A 56 LEU HD23 . 36403 1 587 . 1 . 1 67 67 LEU CA C 13 54.291 0.099 . 1 . . . . A 56 LEU CA . 36403 1 588 . 1 . 1 67 67 LEU CB C 13 43.266 0.113 . 1 . . . . A 56 LEU CB . 36403 1 589 . 1 . 1 67 67 LEU CG C 13 27.429 0.000 . 1 . . . . A 56 LEU CG . 36403 1 590 . 1 . 1 67 67 LEU CD1 C 13 26.575 0.067 . 2 . . . . A 56 LEU CD1 . 36403 1 591 . 1 . 1 67 67 LEU CD2 C 13 23.755 0.041 . 2 . . . . A 56 LEU CD2 . 36403 1 592 . 1 . 1 67 67 LEU N N 15 125.007 0.083 . 1 . . . . A 56 LEU N . 36403 1 593 . 1 . 1 68 68 GLU H H 1 8.205 0.006 . 1 . . . . A 57 GLU H . 36403 1 594 . 1 . 1 68 68 GLU HA H 1 4.413 0.006 . 1 . . . . A 57 GLU HA . 36403 1 595 . 1 . 1 68 68 GLU HB2 H 1 1.898 0.006 . 2 . . . . A 57 GLU HB2 . 36403 1 596 . 1 . 1 68 68 GLU HB3 H 1 1.345 0.010 . 2 . . . . A 57 GLU HB3 . 36403 1 597 . 1 . 1 68 68 GLU HG2 H 1 2.107 0.013 . 2 . . . . A 57 GLU HG2 . 36403 1 598 . 1 . 1 68 68 GLU HG3 H 1 1.972 0.006 . 2 . . . . A 57 GLU HG3 . 36403 1 599 . 1 . 1 68 68 GLU CA C 13 53.344 0.054 . 1 . . . . A 57 GLU CA . 36403 1 600 . 1 . 1 68 68 GLU CB C 13 32.400 0.026 . 1 . . . . A 57 GLU CB . 36403 1 601 . 1 . 1 68 68 GLU CG C 13 35.477 0.011 . 1 . . . . A 57 GLU CG . 36403 1 602 . 1 . 1 68 68 GLU N N 15 118.491 0.078 . 1 . . . . A 57 GLU N . 36403 1 603 . 1 . 1 69 69 ASN H H 1 8.306 0.002 . 1 . . . . A 58 ASN H . 36403 1 604 . 1 . 1 69 69 ASN HA H 1 4.388 0.009 . 1 . . . . A 58 ASN HA . 36403 1 605 . 1 . 1 69 69 ASN HB2 H 1 2.419 0.007 . 2 . . . . A 58 ASN HB2 . 36403 1 606 . 1 . 1 69 69 ASN HB3 H 1 2.259 0.011 . 2 . . . . A 58 ASN HB3 . 36403 1 607 . 1 . 1 69 69 ASN CA C 13 54.332 0.068 . 1 . . . . A 58 ASN CA . 36403 1 608 . 1 . 1 69 69 ASN CB C 13 39.503 0.088 . 1 . . . . A 58 ASN CB . 36403 1 609 . 1 . 1 69 69 ASN N N 15 116.139 0.083 . 1 . . . . A 58 ASN N . 36403 1 610 . 1 . 1 70 70 GLY H H 1 8.938 0.010 . 1 . . . . A 59 GLY H . 36403 1 611 . 1 . 1 70 70 GLY HA2 H 1 4.116 0.006 . 2 . . . . A 59 GLY HA2 . 36403 1 612 . 1 . 1 70 70 GLY HA3 H 1 3.441 0.011 . 2 . . . . A 59 GLY HA3 . 36403 1 613 . 1 . 1 70 70 GLY CA C 13 45.366 0.069 . 1 . . . . A 59 GLY CA . 36403 1 614 . 1 . 1 70 70 GLY N N 15 110.865 0.078 . 1 . . . . A 59 GLY N . 36403 1 615 . 1 . 1 71 71 GLU H H 1 7.331 0.006 . 1 . . . . A 60 GLU H . 36403 1 616 . 1 . 1 71 71 GLU HA H 1 4.212 0.005 . 1 . . . . A 60 GLU HA . 36403 1 617 . 1 . 1 71 71 GLU HB2 H 1 2.008 0.002 . 2 . . . . A 60 GLU HB2 . 36403 1 618 . 1 . 1 71 71 GLU HB3 H 1 1.610 0.005 . 2 . . . . A 60 GLU HB3 . 36403 1 619 . 1 . 1 71 71 GLU HG2 H 1 2.222 0.010 . 2 . . . . A 60 GLU HG2 . 36403 1 620 . 1 . 1 71 71 GLU HG3 H 1 1.897 0.006 . 2 . . . . A 60 GLU HG3 . 36403 1 621 . 1 . 1 71 71 GLU CA C 13 57.679 0.058 . 1 . . . . A 60 GLU CA . 36403 1 622 . 1 . 1 71 71 GLU CB C 13 30.494 0.000 . 1 . . . . A 60 GLU CB . 36403 1 623 . 1 . 1 71 71 GLU CG C 13 39.508 0.077 . 1 . . . . A 60 GLU CG . 36403 1 624 . 1 . 1 71 71 GLU N N 15 119.825 0.105 . 1 . . . . A 60 GLU N . 36403 1 625 . 1 . 1 72 72 VAL H H 1 8.019 0.001 . 1 . . . . A 61 VAL H . 36403 1 626 . 1 . 1 72 72 VAL HA H 1 4.707 0.011 . 1 . . . . A 61 VAL HA . 36403 1 627 . 1 . 1 72 72 VAL HB H 1 1.951 0.002 . 1 . . . . A 61 VAL HB . 36403 1 628 . 1 . 1 72 72 VAL HG11 H 1 0.905 0.006 . 2 . . . . A 61 VAL HG11 . 36403 1 629 . 1 . 1 72 72 VAL HG12 H 1 0.905 0.006 . 2 . . . . A 61 VAL HG12 . 36403 1 630 . 1 . 1 72 72 VAL HG13 H 1 0.905 0.006 . 2 . . . . A 61 VAL HG13 . 36403 1 631 . 1 . 1 72 72 VAL HG21 H 1 0.666 0.010 . 2 . . . . A 61 VAL HG21 . 36403 1 632 . 1 . 1 72 72 VAL HG22 H 1 0.666 0.010 . 2 . . . . A 61 VAL HG22 . 36403 1 633 . 1 . 1 72 72 VAL HG23 H 1 0.666 0.010 . 2 . . . . A 61 VAL HG23 . 36403 1 634 . 1 . 1 72 72 VAL CA C 13 61.145 0.009 . 1 . . . . A 61 VAL CA . 36403 1 635 . 1 . 1 72 72 VAL CB C 13 32.395 0.010 . 1 . . . . A 61 VAL CB . 36403 1 636 . 1 . 1 72 72 VAL CG1 C 13 21.350 0.015 . 2 . . . . A 61 VAL CG1 . 36403 1 637 . 1 . 1 72 72 VAL CG2 C 13 20.957 0.083 . 2 . . . . A 61 VAL CG2 . 36403 1 638 . 1 . 1 72 72 VAL N N 15 120.267 0.089 . 1 . . . . A 61 VAL N . 36403 1 639 . 1 . 1 73 73 VAL H H 1 8.635 0.004 . 1 . . . . A 62 VAL H . 36403 1 640 . 1 . 1 73 73 VAL HA H 1 4.433 0.007 . 1 . . . . A 62 VAL HA . 36403 1 641 . 1 . 1 73 73 VAL HB H 1 0.528 0.006 . 1 . . . . A 62 VAL HB . 36403 1 642 . 1 . 1 73 73 VAL HG11 H 1 0.421 0.005 . 2 . . . . A 62 VAL HG11 . 36403 1 643 . 1 . 1 73 73 VAL HG12 H 1 0.421 0.005 . 2 . . . . A 62 VAL HG12 . 36403 1 644 . 1 . 1 73 73 VAL HG13 H 1 0.421 0.005 . 2 . . . . A 62 VAL HG13 . 36403 1 645 . 1 . 1 73 73 VAL HG21 H 1 -0.056 0.006 . 2 . . . . A 62 VAL HG21 . 36403 1 646 . 1 . 1 73 73 VAL HG22 H 1 -0.056 0.006 . 2 . . . . A 62 VAL HG22 . 36403 1 647 . 1 . 1 73 73 VAL HG23 H 1 -0.056 0.006 . 2 . . . . A 62 VAL HG23 . 36403 1 648 . 1 . 1 73 73 VAL CA C 13 62.214 0.036 . 1 . . . . A 62 VAL CA . 36403 1 649 . 1 . 1 73 73 VAL CB C 13 33.664 0.061 . 1 . . . . A 62 VAL CB . 36403 1 650 . 1 . 1 73 73 VAL CG1 C 13 22.208 0.063 . 2 . . . . A 62 VAL CG1 . 36403 1 651 . 1 . 1 73 73 VAL CG2 C 13 21.066 0.055 . 2 . . . . A 62 VAL CG2 . 36403 1 652 . 1 . 1 73 73 VAL N N 15 128.876 0.104 . 1 . . . . A 62 VAL N . 36403 1 653 . 1 . 1 74 74 GLU H H 1 8.470 0.004 . 1 . . . . A 63 GLU H . 36403 1 654 . 1 . 1 74 74 GLU HA H 1 4.519 0.005 . 1 . . . . A 63 GLU HA . 36403 1 655 . 1 . 1 74 74 GLU HB2 H 1 1.870 0.006 . 2 . . . . A 63 GLU HB2 . 36403 1 656 . 1 . 1 74 74 GLU HB3 H 1 1.692 0.009 . 2 . . . . A 63 GLU HB3 . 36403 1 657 . 1 . 1 74 74 GLU HG2 H 1 1.989 0.007 . 2 . . . . A 63 GLU HG2 . 36403 1 658 . 1 . 1 74 74 GLU HG3 H 1 1.954 0.009 . 2 . . . . A 63 GLU HG3 . 36403 1 659 . 1 . 1 74 74 GLU CA C 13 54.468 0.041 . 1 . . . . A 63 GLU CA . 36403 1 660 . 1 . 1 74 74 GLU CB C 13 34.532 0.119 . 1 . . . . A 63 GLU CB . 36403 1 661 . 1 . 1 74 74 GLU CG C 13 37.087 0.079 . 1 . . . . A 63 GLU CG . 36403 1 662 . 1 . 1 74 74 GLU N N 15 123.949 0.086 . 1 . . . . A 63 GLU N . 36403 1 663 . 1 . 1 75 75 VAL H H 1 8.522 0.002 . 1 . . . . A 64 VAL H . 36403 1 664 . 1 . 1 75 75 VAL HA H 1 4.782 0.011 . 1 . . . . A 64 VAL HA . 36403 1 665 . 1 . 1 75 75 VAL HB H 1 2.163 0.006 . 1 . . . . A 64 VAL HB . 36403 1 666 . 1 . 1 75 75 VAL HG11 H 1 0.915 0.003 . 2 . . . . A 64 VAL HG11 . 36403 1 667 . 1 . 1 75 75 VAL HG12 H 1 0.915 0.003 . 2 . . . . A 64 VAL HG12 . 36403 1 668 . 1 . 1 75 75 VAL HG13 H 1 0.915 0.003 . 2 . . . . A 64 VAL HG13 . 36403 1 669 . 1 . 1 75 75 VAL HG21 H 1 0.878 0.006 . 2 . . . . A 64 VAL HG21 . 36403 1 670 . 1 . 1 75 75 VAL HG22 H 1 0.878 0.006 . 2 . . . . A 64 VAL HG22 . 36403 1 671 . 1 . 1 75 75 VAL HG23 H 1 0.878 0.006 . 2 . . . . A 64 VAL HG23 . 36403 1 672 . 1 . 1 75 75 VAL CA C 13 59.574 0.093 . 1 . . . . A 64 VAL CA . 36403 1 673 . 1 . 1 75 75 VAL CB C 13 35.091 0.063 . 1 . . . . A 64 VAL CB . 36403 1 674 . 1 . 1 75 75 VAL CG1 C 13 22.586 0.076 . 2 . . . . A 64 VAL CG1 . 36403 1 675 . 1 . 1 75 75 VAL CG2 C 13 19.066 0.085 . 2 . . . . A 64 VAL CG2 . 36403 1 676 . 1 . 1 75 75 VAL N N 15 116.071 0.061 . 1 . . . . A 64 VAL N . 36403 1 677 . 1 . 1 76 76 PHE H H 1 7.936 0.006 . 1 . . . . A 65 PHE H . 36403 1 678 . 1 . 1 76 76 PHE HA H 1 4.997 0.005 . 1 . . . . A 65 PHE HA . 36403 1 679 . 1 . 1 76 76 PHE HB2 H 1 3.168 0.007 . 2 . . . . A 65 PHE HB2 . 36403 1 680 . 1 . 1 76 76 PHE HB3 H 1 2.688 0.006 . 2 . . . . A 65 PHE HB3 . 36403 1 681 . 1 . 1 76 76 PHE HD1 H 1 6.923 0.015 . 3 . . . . A 65 PHE HD1 . 36403 1 682 . 1 . 1 76 76 PHE HD2 H 1 6.923 0.015 . 3 . . . . A 65 PHE HD2 . 36403 1 683 . 1 . 1 76 76 PHE CA C 13 55.929 0.080 . 1 . . . . A 65 PHE CA . 36403 1 684 . 1 . 1 76 76 PHE CB C 13 40.964 0.092 . 1 . . . . A 65 PHE CB . 36403 1 685 . 1 . 1 76 76 PHE N N 15 120.380 0.113 . 1 . . . . A 65 PHE N . 36403 1 686 . 1 . 1 77 77 THR H H 1 7.977 0.001 . 1 . . . . A 66 THR H . 36403 1 687 . 1 . 1 77 77 THR HA H 1 4.421 0.007 . 1 . . . . A 66 THR HA . 36403 1 688 . 1 . 1 77 77 THR HB H 1 4.261 0.009 . 1 . . . . A 66 THR HB . 36403 1 689 . 1 . 1 77 77 THR HG21 H 1 0.892 0.006 . 1 . . . . A 66 THR HG21 . 36403 1 690 . 1 . 1 77 77 THR HG22 H 1 0.892 0.006 . 1 . . . . A 66 THR HG22 . 36403 1 691 . 1 . 1 77 77 THR HG23 H 1 0.892 0.006 . 1 . . . . A 66 THR HG23 . 36403 1 692 . 1 . 1 77 77 THR CA C 13 61.959 0.015 . 1 . . . . A 66 THR CA . 36403 1 693 . 1 . 1 77 77 THR CB C 13 71.130 0.056 . 1 . . . . A 66 THR CB . 36403 1 694 . 1 . 1 77 77 THR CG2 C 13 22.042 0.077 . 1 . . . . A 66 THR CG2 . 36403 1 695 . 1 . 1 77 77 THR N N 15 118.280 0.096 . 1 . . . . A 66 THR N . 36403 1 stop_ save_