data_30675 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30675 _Entry.Title ; Solution-state NMR structural ensemble of human Tsg101 UEV in complex with K63-linked diubiquitin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-18 _Entry.Accession_date 2019-09-18 _Entry.Last_release_date 2019-10-02 _Entry.Original_release_date 2019-10-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30675 stop_ 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 M. Strickland M. . . . 30675 2 S. Watanabe S. . . . 30675 3 S. Bonn S. M. . . 30675 4 C. Camara C. M. . . 30675 5 D. Fushman D. . . . 30675 6 C. Carter C. A. . . 30675 7 N. Tjandra N. . . . 30675 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ESCRT-I . 30675 'cell cycle' . 30675 'ubiquitin E2 variant' . 30675 'viral budding' . 30675 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30675 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 271 30675 '1H chemical shifts' 271 30675 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 . . 2021-03-12 . original BMRB . 30675 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6UD0 . 30675 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30675 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Dual Binding Modes of K63-Linked Diubiquitin Regulate Tsg101/ESCRT-I Recruitment ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Strickland M. . . . 30675 1 2 S. Watanabe S. . . . 30675 1 3 S. Bonn S. M. . . 30675 1 4 C. Camara C. M. . . 30675 1 5 D. Fushman D. . . . 30675 1 6 C. Carter C. A. . . 30675 1 7 N. Tjandra N. . . . 30675 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30675 _Assembly.ID 1 _Assembly.Name 'Ubiquitin, Tumor susceptibility gene 101 protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30675 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30675 1 3 entity_3 3 $entity_3 C C yes . . . . . . 30675 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30675 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQRESTLHLVLRLRGG ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation K63R _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8604.845 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Distal domain of K63-linked diubiquitin. The K63R mutation is made to prevent formation of polyubiquitin during enzymatic linkage to the proximal domain. Joined to the proximal domain of diubiquitin at residue G76 using an isopeptide bond. ; _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 . MET . 30675 1 2 . GLN . 30675 1 3 . ILE . 30675 1 4 . PHE . 30675 1 5 . VAL . 30675 1 6 . LYS . 30675 1 7 . THR . 30675 1 8 . LEU . 30675 1 9 . THR . 30675 1 10 . GLY . 30675 1 11 . LYS . 30675 1 12 . THR . 30675 1 13 . ILE . 30675 1 14 . THR . 30675 1 15 . LEU . 30675 1 16 . GLU . 30675 1 17 . VAL . 30675 1 18 . GLU . 30675 1 19 . PRO . 30675 1 20 . SER . 30675 1 21 . ASP . 30675 1 22 . THR . 30675 1 23 . ILE . 30675 1 24 . GLU . 30675 1 25 . ASN . 30675 1 26 . VAL . 30675 1 27 . LYS . 30675 1 28 . ALA . 30675 1 29 . LYS . 30675 1 30 . ILE . 30675 1 31 . GLN . 30675 1 32 . ASP . 30675 1 33 . LYS . 30675 1 34 . GLU . 30675 1 35 . GLY . 30675 1 36 . ILE . 30675 1 37 . PRO . 30675 1 38 . PRO . 30675 1 39 . ASP . 30675 1 40 . GLN . 30675 1 41 . GLN . 30675 1 42 . ARG . 30675 1 43 . LEU . 30675 1 44 . ILE . 30675 1 45 . PHE . 30675 1 46 . ALA . 30675 1 47 . GLY . 30675 1 48 . LYS . 30675 1 49 . GLN . 30675 1 50 . LEU . 30675 1 51 . GLU . 30675 1 52 . ASP . 30675 1 53 . GLY . 30675 1 54 . ARG . 30675 1 55 . THR . 30675 1 56 . LEU . 30675 1 57 . SER . 30675 1 58 . ASP . 30675 1 59 . TYR . 30675 1 60 . ASN . 30675 1 61 . ILE . 30675 1 62 . GLN . 30675 1 63 . ARG . 30675 1 64 . GLU . 30675 1 65 . SER . 30675 1 66 . THR . 30675 1 67 . LEU . 30675 1 68 . HIS . 30675 1 69 . LEU . 30675 1 70 . VAL . 30675 1 71 . LEU . 30675 1 72 . ARG . 30675 1 73 . LEU . 30675 1 74 . ARG . 30675 1 75 . GLY . 30675 1 76 . GLY . 30675 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 30675 1 . GLN 2 2 30675 1 . ILE 3 3 30675 1 . PHE 4 4 30675 1 . VAL 5 5 30675 1 . LYS 6 6 30675 1 . THR 7 7 30675 1 . LEU 8 8 30675 1 . THR 9 9 30675 1 . GLY 10 10 30675 1 . LYS 11 11 30675 1 . THR 12 12 30675 1 . ILE 13 13 30675 1 . THR 14 14 30675 1 . LEU 15 15 30675 1 . GLU 16 16 30675 1 . VAL 17 17 30675 1 . GLU 18 18 30675 1 . PRO 19 19 30675 1 . SER 20 20 30675 1 . ASP 21 21 30675 1 . THR 22 22 30675 1 . ILE 23 23 30675 1 . GLU 24 24 30675 1 . ASN 25 25 30675 1 . VAL 26 26 30675 1 . LYS 27 27 30675 1 . ALA 28 28 30675 1 . LYS 29 29 30675 1 . ILE 30 30 30675 1 . GLN 31 31 30675 1 . ASP 32 32 30675 1 . LYS 33 33 30675 1 . GLU 34 34 30675 1 . GLY 35 35 30675 1 . ILE 36 36 30675 1 . PRO 37 37 30675 1 . PRO 38 38 30675 1 . ASP 39 39 30675 1 . GLN 40 40 30675 1 . GLN 41 41 30675 1 . ARG 42 42 30675 1 . LEU 43 43 30675 1 . ILE 44 44 30675 1 . PHE 45 45 30675 1 . ALA 46 46 30675 1 . GLY 47 47 30675 1 . LYS 48 48 30675 1 . GLN 49 49 30675 1 . LEU 50 50 30675 1 . GLU 51 51 30675 1 . ASP 52 52 30675 1 . GLY 53 53 30675 1 . ARG 54 54 30675 1 . THR 55 55 30675 1 . LEU 56 56 30675 1 . SER 57 57 30675 1 . ASP 58 58 30675 1 . TYR 59 59 30675 1 . ASN 60 60 30675 1 . ILE 61 61 30675 1 . GLN 62 62 30675 1 . ARG 63 63 30675 1 . GLU 64 64 30675 1 . SER 65 65 30675 1 . THR 66 66 30675 1 . LEU 67 67 30675 1 . HIS 68 68 30675 1 . LEU 69 69 30675 1 . VAL 70 70 30675 1 . LEU 71 71 30675 1 . ARG 72 72 30675 1 . LEU 73 73 30675 1 . ARG 74 74 30675 1 . GLY 75 75 30675 1 . GLY 76 76 30675 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30675 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGGD ; _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 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation +D77 _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8691.918 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Proximal domain of K63-linked diubiquitin. The additional aspartic acid on the C-terminus (+D77) is made to prevent formation of polyubiquitin during enzymatic linkage to the distal domain. Joined to the distal domain of diubiquitin at residue K63 using an isopeptide bond. ; _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 . MET . 30675 2 2 . GLN . 30675 2 3 . ILE . 30675 2 4 . PHE . 30675 2 5 . VAL . 30675 2 6 . LYS . 30675 2 7 . THR . 30675 2 8 . LEU . 30675 2 9 . THR . 30675 2 10 . GLY . 30675 2 11 . LYS . 30675 2 12 . THR . 30675 2 13 . ILE . 30675 2 14 . THR . 30675 2 15 . LEU . 30675 2 16 . GLU . 30675 2 17 . VAL . 30675 2 18 . GLU . 30675 2 19 . PRO . 30675 2 20 . SER . 30675 2 21 . ASP . 30675 2 22 . THR . 30675 2 23 . ILE . 30675 2 24 . GLU . 30675 2 25 . ASN . 30675 2 26 . VAL . 30675 2 27 . LYS . 30675 2 28 . ALA . 30675 2 29 . LYS . 30675 2 30 . ILE . 30675 2 31 . GLN . 30675 2 32 . ASP . 30675 2 33 . LYS . 30675 2 34 . GLU . 30675 2 35 . GLY . 30675 2 36 . ILE . 30675 2 37 . PRO . 30675 2 38 . PRO . 30675 2 39 . ASP . 30675 2 40 . GLN . 30675 2 41 . GLN . 30675 2 42 . ARG . 30675 2 43 . LEU . 30675 2 44 . ILE . 30675 2 45 . PHE . 30675 2 46 . ALA . 30675 2 47 . GLY . 30675 2 48 . LYS . 30675 2 49 . GLN . 30675 2 50 . LEU . 30675 2 51 . GLU . 30675 2 52 . ASP . 30675 2 53 . GLY . 30675 2 54 . ARG . 30675 2 55 . THR . 30675 2 56 . LEU . 30675 2 57 . SER . 30675 2 58 . ASP . 30675 2 59 . TYR . 30675 2 60 . ASN . 30675 2 61 . ILE . 30675 2 62 . GLN . 30675 2 63 . LYS . 30675 2 64 . GLU . 30675 2 65 . SER . 30675 2 66 . THR . 30675 2 67 . LEU . 30675 2 68 . HIS . 30675 2 69 . LEU . 30675 2 70 . VAL . 30675 2 71 . LEU . 30675 2 72 . ARG . 30675 2 73 . LEU . 30675 2 74 . ARG . 30675 2 75 . GLY . 30675 2 76 . GLY . 30675 2 77 . ASP . 30675 2 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 30675 2 . GLN 2 2 30675 2 . ILE 3 3 30675 2 . PHE 4 4 30675 2 . VAL 5 5 30675 2 . LYS 6 6 30675 2 . THR 7 7 30675 2 . LEU 8 8 30675 2 . THR 9 9 30675 2 . GLY 10 10 30675 2 . LYS 11 11 30675 2 . THR 12 12 30675 2 . ILE 13 13 30675 2 . THR 14 14 30675 2 . LEU 15 15 30675 2 . GLU 16 16 30675 2 . VAL 17 17 30675 2 . GLU 18 18 30675 2 . PRO 19 19 30675 2 . SER 20 20 30675 2 . ASP 21 21 30675 2 . THR 22 22 30675 2 . ILE 23 23 30675 2 . GLU 24 24 30675 2 . ASN 25 25 30675 2 . VAL 26 26 30675 2 . LYS 27 27 30675 2 . ALA 28 28 30675 2 . LYS 29 29 30675 2 . ILE 30 30 30675 2 . GLN 31 31 30675 2 . ASP 32 32 30675 2 . LYS 33 33 30675 2 . GLU 34 34 30675 2 . GLY 35 35 30675 2 . ILE 36 36 30675 2 . PRO 37 37 30675 2 . PRO 38 38 30675 2 . ASP 39 39 30675 2 . GLN 40 40 30675 2 . GLN 41 41 30675 2 . ARG 42 42 30675 2 . LEU 43 43 30675 2 . ILE 44 44 30675 2 . PHE 45 45 30675 2 . ALA 46 46 30675 2 . GLY 47 47 30675 2 . LYS 48 48 30675 2 . GLN 49 49 30675 2 . LEU 50 50 30675 2 . GLU 51 51 30675 2 . ASP 52 52 30675 2 . GLY 53 53 30675 2 . ARG 54 54 30675 2 . THR 55 55 30675 2 . LEU 56 56 30675 2 . SER 57 57 30675 2 . ASP 58 58 30675 2 . TYR 59 59 30675 2 . ASN 60 60 30675 2 . ILE 61 61 30675 2 . GLN 62 62 30675 2 . LYS 63 63 30675 2 . GLU 64 64 30675 2 . SER 65 65 30675 2 . THR 66 66 30675 2 . LEU 67 67 30675 2 . HIS 68 68 30675 2 . LEU 69 69 30675 2 . VAL 70 70 30675 2 . LEU 71 71 30675 2 . ARG 72 72 30675 2 . LEU 73 73 30675 2 . ARG 74 74 30675 2 . GLY 75 75 30675 2 . GLY 76 76 30675 2 . ASP 77 77 30675 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 30675 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAVSESQLKKMVSKYKYRDL TVRETVNVITLYKDLKPVLD SYVFNDGSSRELMNLTGTIP VPYRGNTYNIPICLWLLDTY PYNPPICFVKPTSSMTIKTG KHVDANGKIYLPYLHEWKHP QSDLLGLIQVMIVVFGDEPP VFSRP ; _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 145 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16633.352 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ESCRT-I complex subunit TSG101' common 30675 3 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 . 30675 3 2 . ALA . 30675 3 3 . VAL . 30675 3 4 . SER . 30675 3 5 . GLU . 30675 3 6 . SER . 30675 3 7 . GLN . 30675 3 8 . LEU . 30675 3 9 . LYS . 30675 3 10 . LYS . 30675 3 11 . MET . 30675 3 12 . VAL . 30675 3 13 . SER . 30675 3 14 . LYS . 30675 3 15 . TYR . 30675 3 16 . LYS . 30675 3 17 . TYR . 30675 3 18 . ARG . 30675 3 19 . ASP . 30675 3 20 . LEU . 30675 3 21 . THR . 30675 3 22 . VAL . 30675 3 23 . ARG . 30675 3 24 . GLU . 30675 3 25 . THR . 30675 3 26 . VAL . 30675 3 27 . ASN . 30675 3 28 . VAL . 30675 3 29 . ILE . 30675 3 30 . THR . 30675 3 31 . LEU . 30675 3 32 . TYR . 30675 3 33 . LYS . 30675 3 34 . ASP . 30675 3 35 . LEU . 30675 3 36 . LYS . 30675 3 37 . PRO . 30675 3 38 . VAL . 30675 3 39 . LEU . 30675 3 40 . ASP . 30675 3 41 . SER . 30675 3 42 . TYR . 30675 3 43 . VAL . 30675 3 44 . PHE . 30675 3 45 . ASN . 30675 3 46 . ASP . 30675 3 47 . GLY . 30675 3 48 . SER . 30675 3 49 . SER . 30675 3 50 . ARG . 30675 3 51 . GLU . 30675 3 52 . LEU . 30675 3 53 . MET . 30675 3 54 . ASN . 30675 3 55 . LEU . 30675 3 56 . THR . 30675 3 57 . GLY . 30675 3 58 . THR . 30675 3 59 . ILE . 30675 3 60 . PRO . 30675 3 61 . VAL . 30675 3 62 . PRO . 30675 3 63 . TYR . 30675 3 64 . ARG . 30675 3 65 . GLY . 30675 3 66 . ASN . 30675 3 67 . THR . 30675 3 68 . TYR . 30675 3 69 . ASN . 30675 3 70 . ILE . 30675 3 71 . PRO . 30675 3 72 . ILE . 30675 3 73 . CYS . 30675 3 74 . LEU . 30675 3 75 . TRP . 30675 3 76 . LEU . 30675 3 77 . LEU . 30675 3 78 . ASP . 30675 3 79 . THR . 30675 3 80 . TYR . 30675 3 81 . PRO . 30675 3 82 . TYR . 30675 3 83 . ASN . 30675 3 84 . PRO . 30675 3 85 . PRO . 30675 3 86 . ILE . 30675 3 87 . CYS . 30675 3 88 . PHE . 30675 3 89 . VAL . 30675 3 90 . LYS . 30675 3 91 . PRO . 30675 3 92 . THR . 30675 3 93 . SER . 30675 3 94 . SER . 30675 3 95 . MET . 30675 3 96 . THR . 30675 3 97 . ILE . 30675 3 98 . LYS . 30675 3 99 . THR . 30675 3 100 . GLY . 30675 3 101 . LYS . 30675 3 102 . HIS . 30675 3 103 . VAL . 30675 3 104 . ASP . 30675 3 105 . ALA . 30675 3 106 . ASN . 30675 3 107 . GLY . 30675 3 108 . LYS . 30675 3 109 . ILE . 30675 3 110 . TYR . 30675 3 111 . LEU . 30675 3 112 . PRO . 30675 3 113 . TYR . 30675 3 114 . LEU . 30675 3 115 . HIS . 30675 3 116 . GLU . 30675 3 117 . TRP . 30675 3 118 . LYS . 30675 3 119 . HIS . 30675 3 120 . PRO . 30675 3 121 . GLN . 30675 3 122 . SER . 30675 3 123 . ASP . 30675 3 124 . LEU . 30675 3 125 . LEU . 30675 3 126 . GLY . 30675 3 127 . LEU . 30675 3 128 . ILE . 30675 3 129 . GLN . 30675 3 130 . VAL . 30675 3 131 . MET . 30675 3 132 . ILE . 30675 3 133 . VAL . 30675 3 134 . VAL . 30675 3 135 . PHE . 30675 3 136 . GLY . 30675 3 137 . ASP . 30675 3 138 . GLU . 30675 3 139 . PRO . 30675 3 140 . PRO . 30675 3 141 . VAL . 30675 3 142 . PHE . 30675 3 143 . SER . 30675 3 144 . ARG . 30675 3 145 . PRO . 30675 3 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 30675 3 . ALA 2 2 30675 3 . VAL 3 3 30675 3 . SER 4 4 30675 3 . GLU 5 5 30675 3 . SER 6 6 30675 3 . GLN 7 7 30675 3 . LEU 8 8 30675 3 . LYS 9 9 30675 3 . LYS 10 10 30675 3 . MET 11 11 30675 3 . VAL 12 12 30675 3 . SER 13 13 30675 3 . LYS 14 14 30675 3 . TYR 15 15 30675 3 . LYS 16 16 30675 3 . TYR 17 17 30675 3 . ARG 18 18 30675 3 . ASP 19 19 30675 3 . LEU 20 20 30675 3 . THR 21 21 30675 3 . VAL 22 22 30675 3 . ARG 23 23 30675 3 . GLU 24 24 30675 3 . THR 25 25 30675 3 . VAL 26 26 30675 3 . ASN 27 27 30675 3 . VAL 28 28 30675 3 . ILE 29 29 30675 3 . THR 30 30 30675 3 . LEU 31 31 30675 3 . TYR 32 32 30675 3 . LYS 33 33 30675 3 . ASP 34 34 30675 3 . LEU 35 35 30675 3 . LYS 36 36 30675 3 . PRO 37 37 30675 3 . VAL 38 38 30675 3 . LEU 39 39 30675 3 . ASP 40 40 30675 3 . SER 41 41 30675 3 . TYR 42 42 30675 3 . VAL 43 43 30675 3 . PHE 44 44 30675 3 . ASN 45 45 30675 3 . ASP 46 46 30675 3 . GLY 47 47 30675 3 . SER 48 48 30675 3 . SER 49 49 30675 3 . ARG 50 50 30675 3 . GLU 51 51 30675 3 . LEU 52 52 30675 3 . MET 53 53 30675 3 . ASN 54 54 30675 3 . LEU 55 55 30675 3 . THR 56 56 30675 3 . GLY 57 57 30675 3 . THR 58 58 30675 3 . ILE 59 59 30675 3 . PRO 60 60 30675 3 . VAL 61 61 30675 3 . PRO 62 62 30675 3 . TYR 63 63 30675 3 . ARG 64 64 30675 3 . GLY 65 65 30675 3 . ASN 66 66 30675 3 . THR 67 67 30675 3 . TYR 68 68 30675 3 . ASN 69 69 30675 3 . ILE 70 70 30675 3 . PRO 71 71 30675 3 . ILE 72 72 30675 3 . CYS 73 73 30675 3 . LEU 74 74 30675 3 . TRP 75 75 30675 3 . LEU 76 76 30675 3 . LEU 77 77 30675 3 . ASP 78 78 30675 3 . THR 79 79 30675 3 . TYR 80 80 30675 3 . PRO 81 81 30675 3 . TYR 82 82 30675 3 . ASN 83 83 30675 3 . PRO 84 84 30675 3 . PRO 85 85 30675 3 . ILE 86 86 30675 3 . CYS 87 87 30675 3 . PHE 88 88 30675 3 . VAL 89 89 30675 3 . LYS 90 90 30675 3 . PRO 91 91 30675 3 . THR 92 92 30675 3 . SER 93 93 30675 3 . SER 94 94 30675 3 . MET 95 95 30675 3 . THR 96 96 30675 3 . ILE 97 97 30675 3 . LYS 98 98 30675 3 . THR 99 99 30675 3 . GLY 100 100 30675 3 . LYS 101 101 30675 3 . HIS 102 102 30675 3 . VAL 103 103 30675 3 . ASP 104 104 30675 3 . ALA 105 105 30675 3 . ASN 106 106 30675 3 . GLY 107 107 30675 3 . LYS 108 108 30675 3 . ILE 109 109 30675 3 . TYR 110 110 30675 3 . LEU 111 111 30675 3 . PRO 112 112 30675 3 . TYR 113 113 30675 3 . LEU 114 114 30675 3 . HIS 115 115 30675 3 . GLU 116 116 30675 3 . TRP 117 117 30675 3 . LYS 118 118 30675 3 . HIS 119 119 30675 3 . PRO 120 120 30675 3 . GLN 121 121 30675 3 . SER 122 122 30675 3 . ASP 123 123 30675 3 . LEU 124 124 30675 3 . LEU 125 125 30675 3 . GLY 126 126 30675 3 . LEU 127 127 30675 3 . ILE 128 128 30675 3 . GLN 129 129 30675 3 . VAL 130 130 30675 3 . MET 131 131 30675 3 . ILE 132 132 30675 3 . VAL 133 133 30675 3 . VAL 134 134 30675 3 . PHE 135 135 30675 3 . GLY 136 136 30675 3 . ASP 137 137 30675 3 . GLU 138 138 30675 3 . PRO 139 139 30675 3 . PRO 140 140 30675 3 . VAL 141 141 30675 3 . PHE 142 142 30675 3 . SER 143 143 30675 3 . ARG 144 144 30675 3 . PRO 145 145 30675 3 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 30675 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . UBB . 30675 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . UBB . 30675 1 3 3 $entity_3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . TSG101 . 30675 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 30675 _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' . . 511693 . . . . . Plasmid . . . . . . 30675 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli BL21' . . 511693 . . . . . Plasmid . . . . . . 30675 1 3 3 $entity_3 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . Rosetta2 . Plasmid . . pET-28B . . . 30675 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30675 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 200 uM [U-98% 15N] Tsg101 UEV domain, 200 uM K63-linked diubiquitin, distal domain, 200 uM K63-linked diubiquitin, proximal domain, 20 mM potassium phosphate, 50 mM sodium chloride, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Tsg101 UEV domain' '[U-98% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 30675 1 2 'K63-linked diubiquitin, distal domain' 'natural abundance' . . 2 $entity_2 . . 200 . . uM . . . . 30675 1 3 'K63-linked diubiquitin, proximal domain' 'natural abundance' . . 3 $entity_3 . . 200 . . uM . . . . 30675 1 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30675 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30675 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30675 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 200 uM Tsg101 UEV domain, 200 uM [U-98% 15N] K63-linked diubiquitin, distal domain, 200 uM K63-linked diubiquitin, proximal domain, 20 mM potassium phosphate, 50 mM sodium chloride, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Tsg101 UEV domain' 'natural abundance' . . 1 $entity_1 . . 200 . . uM . . . . 30675 2 2 'K63-linked diubiquitin, distal domain' '[U-98% 15N]' . . 2 $entity_2 . . 200 . . uM . . . . 30675 2 3 'K63-linked diubiquitin, proximal domain' 'natural abundance' . . 3 $entity_3 . . 200 . . uM . . . . 30675 2 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30675 2 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30675 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30675 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 200 uM Tsg101 UEV domain, 200 uM K63-linked diubiquitin, distal domain, 200 uM [U-98% 15N] K63-linked diubiquitin, proximal domain, 20 mM potassium phosphate, 50 mM sodium chloride, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Tsg101 UEV domain' 'natural abundance' . . 1 $entity_1 . . 200 . . uM . . . . 30675 3 2 'K63-linked diubiquitin, distal domain' 'natural abundance' . . 2 $entity_2 . . 200 . . uM . . . . 30675 3 3 'K63-linked diubiquitin, proximal domain' '[U-98% 15N]' . . 3 $entity_3 . . 200 . . uM . . . . 30675 3 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30675 3 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30675 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30675 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 125 uM [U-98% 15N] Tsg101 UEV domain, 125 uM K63-linked diubiquitin, distal domain, 125 uM K63-linked diubiquitin, proximal domain, 20 mM potassium phosphate, 50 mM sodium chloride, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Tsg101 UEV domain' '[U-98% 15N]' . . 1 $entity_1 . . 125 . . uM . . . . 30675 4 2 'K63-linked diubiquitin, distal domain' 'natural abundance' . . 2 $entity_2 . . 125 . . uM . . . . 30675 4 3 'K63-linked diubiquitin, proximal domain' 'natural abundance' . . 3 $entity_3 . . 125 . . uM . . . . 30675 4 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30675 4 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30675 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30675 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 125 uM [U-98% 15N] Tsg101 UEV domain, 125 uM K63-linked diubiquitin, distal domain, 125 uM K63-linked diubiquitin, proximal domain, 20 mM potassium phosphate, 50 mM sodium chloride, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Tsg101 UEV domain' '[U-98% 15N]' . . 1 $entity_1 . . 125 . . uM . . . . 30675 5 2 'K63-linked diubiquitin, distal domain' 'natural abundance' . . 2 $entity_2 . . 125 . . uM . . . . 30675 5 3 'K63-linked diubiquitin, proximal domain' 'natural abundance' . . 3 $entity_3 . . 125 . . uM . . . . 30675 5 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30675 5 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30675 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 30675 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 125 uM [U-98% 15N] Tsg101 UEV domain, 125 uM K63-linked diubiquitin, distal domain, 125 uM K63-linked diubiquitin, proximal domain, 20 mM potassium phosphate, 50 mM sodium chloride, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Tsg101 UEV domain' '[U-98% 15N]' . . 1 $entity_1 . . 125 . . uM . . . . 30675 6 2 'K63-linked diubiquitin, distal domain' 'natural abundance' . . 2 $entity_2 . . 125 . . uM . . . . 30675 6 3 'K63-linked diubiquitin, proximal domain' 'natural abundance' . . 3 $entity_3 . . 125 . . uM . . . . 30675 6 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30675 6 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30675 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 30675 _Sample.ID 7 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 125 uM [U-98% 15N] Tsg101 UEV domain, 125 uM K63-linked diubiquitin, distal domain, 125 uM K63-linked diubiquitin, proximal domain, 20 mM potassium phosphate, 50 mM sodium chloride, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Tsg101 UEV domain' '[U-98% 15N]' . . 1 $entity_1 . . 125 . . uM . . . . 30675 7 2 'K63-linked diubiquitin, distal domain' 'natural abundance' . . 2 $entity_2 . . 125 . . uM . . . . 30675 7 3 'K63-linked diubiquitin, proximal domain' 'natural abundance' . . 3 $entity_3 . . 125 . . uM . . . . 30675 7 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30675 7 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30675 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 30675 _Sample.ID 8 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 200 uM [U-98% 15N] Tsg101 UEV domain, 20 mM potassium phosphate, 50 mM sodium chloride, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Tsg101 UEV domain' '[U-98% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 30675 8 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30675 8 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30675 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 30675 _Sample.ID 9 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 200 uM [U-98% 15N] K63-linked diubiquitin, distal domain, 200 uM K63-linked diubiquitin, proximal domain, 20 mM potassium phosphate, 50 mM sodium chloride, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'K63-linked diubiquitin, distal domain' '[U-98% 15N]' . . 2 $entity_2 . . 200 . . uM . . . . 30675 9 2 'K63-linked diubiquitin, proximal domain' 'natural abundance' . . 3 $entity_3 . . 200 . . uM . . . . 30675 9 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30675 9 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30675 9 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 30675 _Sample.ID 10 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 200 uM K63-linked diubiquitin, distal domain, 200 uM [U-98% 15N] K63-linked diubiquitin, proximal domain, 20 mM potassium phosphate, 50 mM sodium chloride, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'K63-linked diubiquitin, distal domain' 'natural abundance' . . 2 $entity_2 . . 200 . . uM . . . . 30675 10 2 'K63-linked diubiquitin, proximal domain' '[U-98% 15N]' . . 3 $entity_3 . . 200 . . uM . . . . 30675 10 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30675 10 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30675 10 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 30675 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 30675 1 pH 5.8 . pH 30675 1 pressure 1 . atm 30675 1 temperature 300 . K 30675 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30675 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 9.5 _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' . . 30675 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30675 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30675 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30675 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30675 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30675 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30675 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30675 3 'peak picking' . 30675 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30675 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.51 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30675 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30675 4 'structure calculation' . 30675 4 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 30675 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30675 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30675 _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 . 600 . . . 30675 1 2 NMR_spectrometer_2 Bruker AVANCE . 800 . . . 30675 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 30675 _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' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30675 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30675 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30675 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30675 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 5 $sample_5 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30675 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30675 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . . . 7 $sample_7 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30675 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30675 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30675 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . . . 10 $sample_10 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30675 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30675 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30675 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30675 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 30675 _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 $chem_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' . . . 30675 1 2 '2D 1H-15N HSQC' . . . 30675 1 3 '2D 1H-15N HSQC' . . . 30675 1 4 '2D 1H-15N HSQC' . . . 30675 1 5 '2D 1H-15N HSQC' . . . 30675 1 6 '2D 1H-15N HSQC' . . . 30675 1 7 '2D 1H-15N HSQC' . . . 30675 1 8 '2D 1H-15N HSQC' . . . 30675 1 9 '2D 1H-15N HSQC' . . . 30675 1 10 '2D 1H-15N HSQC' . . . 30675 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 2 2 GLN H H 1 8.879 0.001 . 1 . . . . A 2 GLN H . 30675 1 2 . 1 . 1 2 2 GLN N N 15 123.718 0.004 . 1 . . . . A 2 GLN N . 30675 1 3 . 1 . 1 3 3 ILE H H 1 8.303 0.001 . 1 . . . . A 3 ILE H . 30675 1 4 . 1 . 1 3 3 ILE N N 15 115.883 0.004 . 1 . . . . A 3 ILE N . 30675 1 5 . 1 . 1 4 4 PHE H H 1 8.611 0.001 . 1 . . . . A 4 PHE H . 30675 1 6 . 1 . 1 4 4 PHE N N 15 119.266 0.004 . 1 . . . . A 4 PHE N . 30675 1 7 . 1 . 1 5 5 VAL H H 1 9.310 0.001 . 1 . . . . A 5 VAL H . 30675 1 8 . 1 . 1 5 5 VAL N N 15 122.096 0.004 . 1 . . . . A 5 VAL N . 30675 1 9 . 1 . 1 6 6 LYS H H 1 8.930 0.001 . 1 . . . . A 6 LYS H . 30675 1 10 . 1 . 1 6 6 LYS N N 15 128.658 0.004 . 1 . . . . A 6 LYS N . 30675 1 11 . 1 . 1 7 7 THR H H 1 8.731 0.001 . 1 . . . . A 7 THR H . 30675 1 12 . 1 . 1 7 7 THR N N 15 116.124 0.004 . 1 . . . . A 7 THR N . 30675 1 13 . 1 . 1 8 8 LEU H H 1 9.137 0.001 . 1 . . . . A 8 LEU H . 30675 1 14 . 1 . 1 8 8 LEU N N 15 122.221 0.004 . 1 . . . . A 8 LEU N . 30675 1 15 . 1 . 1 9 9 THR H H 1 7.643 0.001 . 1 . . . . A 9 THR H . 30675 1 16 . 1 . 1 9 9 THR N N 15 106.666 0.004 . 1 . . . . A 9 THR N . 30675 1 17 . 1 . 1 10 10 GLY H H 1 7.829 0.001 . 1 . . . . A 10 GLY H . 30675 1 18 . 1 . 1 10 10 GLY N N 15 110.016 0.004 . 1 . . . . A 10 GLY N . 30675 1 19 . 1 . 1 11 11 LYS H H 1 7.279 0.001 . 1 . . . . A 11 LYS H . 30675 1 20 . 1 . 1 11 11 LYS N N 15 122.768 0.004 . 1 . . . . A 11 LYS N . 30675 1 21 . 1 . 1 12 12 THR H H 1 8.642 0.001 . 1 . . . . A 12 THR H . 30675 1 22 . 1 . 1 12 12 THR N N 15 121.445 0.004 . 1 . . . . A 12 THR N . 30675 1 23 . 1 . 1 13 13 ILE H H 1 9.556 0.001 . 1 . . . . A 13 ILE H . 30675 1 24 . 1 . 1 13 13 ILE N N 15 128.684 0.004 . 1 . . . . A 13 ILE N . 30675 1 25 . 1 . 1 14 14 THR H H 1 8.743 0.001 . 1 . . . . A 14 THR H . 30675 1 26 . 1 . 1 14 14 THR N N 15 122.630 0.004 . 1 . . . . A 14 THR N . 30675 1 27 . 1 . 1 15 15 LEU H H 1 8.723 0.001 . 1 . . . . A 15 LEU H . 30675 1 28 . 1 . 1 15 15 LEU N N 15 125.921 0.004 . 1 . . . . A 15 LEU N . 30675 1 29 . 1 . 1 16 16 GLU H H 1 8.127 0.001 . 1 . . . . A 16 GLU H . 30675 1 30 . 1 . 1 16 16 GLU N N 15 123.351 0.004 . 1 . . . . A 16 GLU N . 30675 1 31 . 1 . 1 17 17 VAL H H 1 8.933 0.001 . 1 . . . . A 17 VAL H . 30675 1 32 . 1 . 1 17 17 VAL N N 15 118.352 0.004 . 1 . . . . A 17 VAL N . 30675 1 33 . 1 . 1 18 18 GLU H H 1 8.658 0.001 . 1 . . . . A 18 GLU H . 30675 1 34 . 1 . 1 18 18 GLU N N 15 120.128 0.004 . 1 . . . . A 18 GLU N . 30675 1 35 . 1 . 1 20 20 SER H H 1 7.033 0.001 . 1 . . . . A 20 SER H . 30675 1 36 . 1 . 1 20 20 SER N N 15 104.253 0.004 . 1 . . . . A 20 SER N . 30675 1 37 . 1 . 1 21 21 ASP H H 1 8.056 0.001 . 1 . . . . A 21 ASP H . 30675 1 38 . 1 . 1 21 21 ASP N N 15 124.718 0.004 . 1 . . . . A 21 ASP N . 30675 1 39 . 1 . 1 22 22 THR H H 1 7.887 0.001 . 1 . . . . A 22 THR H . 30675 1 40 . 1 . 1 22 22 THR N N 15 109.812 0.004 . 1 . . . . A 22 THR N . 30675 1 41 . 1 . 1 23 23 ILE H H 1 8.524 0.001 . 1 . . . . A 23 ILE H . 30675 1 42 . 1 . 1 23 23 ILE N N 15 122.072 0.004 . 1 . . . . A 23 ILE N . 30675 1 43 . 1 . 1 24 24 GLU H H 1 10.071 0.001 . 1 . . . . A 24 GLU H . 30675 1 44 . 1 . 1 24 24 GLU N N 15 122.029 0.004 . 1 . . . . A 24 GLU N . 30675 1 45 . 1 . 1 25 25 ASN H H 1 7.929 0.001 . 1 . . . . A 25 ASN H . 30675 1 46 . 1 . 1 25 25 ASN N N 15 122.189 0.004 . 1 . . . . A 25 ASN N . 30675 1 47 . 1 . 1 26 26 VAL H H 1 8.108 0.001 . 1 . . . . A 26 VAL H . 30675 1 48 . 1 . 1 26 26 VAL N N 15 122.983 0.004 . 1 . . . . A 26 VAL N . 30675 1 49 . 1 . 1 27 27 LYS H H 1 8.559 0.001 . 1 . . . . A 27 LYS H . 30675 1 50 . 1 . 1 27 27 LYS N N 15 119.787 0.004 . 1 . . . . A 27 LYS N . 30675 1 51 . 1 . 1 28 28 ALA H H 1 7.986 0.001 . 1 . . . . A 28 ALA H . 30675 1 52 . 1 . 1 28 28 ALA N N 15 124.288 0.004 . 1 . . . . A 28 ALA N . 30675 1 53 . 1 . 1 29 29 LYS H H 1 7.872 0.001 . 1 . . . . A 29 LYS H . 30675 1 54 . 1 . 1 29 29 LYS N N 15 121.080 0.004 . 1 . . . . A 29 LYS N . 30675 1 55 . 1 . 1 30 30 ILE H H 1 8.286 0.001 . 1 . . . . A 30 ILE H . 30675 1 56 . 1 . 1 30 30 ILE N N 15 122.161 0.004 . 1 . . . . A 30 ILE N . 30675 1 57 . 1 . 1 31 31 GLN H H 1 8.556 0.001 . 1 . . . . A 31 GLN H . 30675 1 58 . 1 . 1 31 31 GLN N N 15 124.384 0.004 . 1 . . . . A 31 GLN N . 30675 1 59 . 1 . 1 32 32 ASP H H 1 8.033 0.001 . 1 . . . . A 32 ASP H . 30675 1 60 . 1 . 1 32 32 ASP N N 15 120.602 0.004 . 1 . . . . A 32 ASP N . 30675 1 61 . 1 . 1 33 33 LYS H H 1 7.438 0.001 . 1 . . . . A 33 LYS H . 30675 1 62 . 1 . 1 33 33 LYS N N 15 116.309 0.004 . 1 . . . . A 33 LYS N . 30675 1 63 . 1 . 1 34 34 GLU H H 1 8.725 0.001 . 1 . . . . A 34 GLU H . 30675 1 64 . 1 . 1 34 34 GLU N N 15 115.070 0.004 . 1 . . . . A 34 GLU N . 30675 1 65 . 1 . 1 35 35 GLY H H 1 8.495 0.001 . 1 . . . . A 35 GLY H . 30675 1 66 . 1 . 1 35 35 GLY N N 15 109.631 0.004 . 1 . . . . A 35 GLY N . 30675 1 67 . 1 . 1 36 36 ILE H H 1 6.155 0.001 . 1 . . . . A 36 ILE H . 30675 1 68 . 1 . 1 36 36 ILE N N 15 121.131 0.004 . 1 . . . . A 36 ILE N . 30675 1 69 . 1 . 1 39 39 ASP H H 1 8.548 0.001 . 1 . . . . A 39 ASP H . 30675 1 70 . 1 . 1 39 39 ASP N N 15 114.462 0.004 . 1 . . . . A 39 ASP N . 30675 1 71 . 1 . 1 40 40 GLN H H 1 7.827 0.001 . 1 . . . . A 40 GLN H . 30675 1 72 . 1 . 1 40 40 GLN N N 15 117.713 0.004 . 1 . . . . A 40 GLN N . 30675 1 73 . 1 . 1 41 41 GLN H H 1 7.487 0.001 . 1 . . . . A 41 GLN H . 30675 1 74 . 1 . 1 41 41 GLN N N 15 118.839 0.004 . 1 . . . . A 41 GLN N . 30675 1 75 . 1 . 1 42 42 ARG H H 1 8.499 0.001 . 1 . . . . A 42 ARG H . 30675 1 76 . 1 . 1 42 42 ARG N N 15 123.765 0.004 . 1 . . . . A 42 ARG N . 30675 1 77 . 1 . 1 43 43 LEU H H 1 8.834 0.001 . 1 . . . . A 43 LEU H . 30675 1 78 . 1 . 1 43 43 LEU N N 15 125.166 0.004 . 1 . . . . A 43 LEU N . 30675 1 79 . 1 . 1 44 44 ILE H H 1 9.117 0.001 . 1 . . . . A 44 ILE H . 30675 1 80 . 1 . 1 44 44 ILE N N 15 123.217 0.004 . 1 . . . . A 44 ILE N . 30675 1 81 . 1 . 1 45 45 PHE H H 1 8.859 0.001 . 1 . . . . A 45 PHE H . 30675 1 82 . 1 . 1 45 45 PHE N N 15 126.016 0.004 . 1 . . . . A 45 PHE N . 30675 1 83 . 1 . 1 46 46 ALA H H 1 8.955 0.001 . 1 . . . . A 46 ALA H . 30675 1 84 . 1 . 1 46 46 ALA N N 15 133.658 0.004 . 1 . . . . A 46 ALA N . 30675 1 85 . 1 . 1 47 47 GLY H H 1 8.100 0.001 . 1 . . . . A 47 GLY H . 30675 1 86 . 1 . 1 47 47 GLY N N 15 103.304 0.004 . 1 . . . . A 47 GLY N . 30675 1 87 . 1 . 1 48 48 LYS H H 1 7.965 0.001 . 1 . . . . A 48 LYS H . 30675 1 88 . 1 . 1 48 48 LYS N N 15 122.643 0.004 . 1 . . . . A 48 LYS N . 30675 1 89 . 1 . 1 49 49 GLN H H 1 8.642 0.001 . 1 . . . . A 49 GLN H . 30675 1 90 . 1 . 1 49 49 GLN N N 15 123.773 0.004 . 1 . . . . A 49 GLN N . 30675 1 91 . 1 . 1 50 50 LEU H H 1 8.568 0.001 . 1 . . . . A 50 LEU H . 30675 1 92 . 1 . 1 50 50 LEU N N 15 126.580 0.004 . 1 . . . . A 50 LEU N . 30675 1 93 . 1 . 1 51 51 GLU H H 1 8.390 0.001 . 1 . . . . A 51 GLU H . 30675 1 94 . 1 . 1 51 51 GLU N N 15 123.947 0.004 . 1 . . . . A 51 GLU N . 30675 1 95 . 1 . 1 52 52 ASP H H 1 8.165 0.001 . 1 . . . . A 52 ASP H . 30675 1 96 . 1 . 1 52 52 ASP N N 15 121.215 0.004 . 1 . . . . A 52 ASP N . 30675 1 97 . 1 . 1 54 54 ARG H H 1 7.464 0.001 . 1 . . . . A 54 ARG H . 30675 1 98 . 1 . 1 54 54 ARG N N 15 120.158 0.004 . 1 . . . . A 54 ARG N . 30675 1 99 . 1 . 1 55 55 THR H H 1 8.829 0.001 . 1 . . . . A 55 THR H . 30675 1 100 . 1 . 1 55 55 THR N N 15 109.649 0.004 . 1 . . . . A 55 THR N . 30675 1 101 . 1 . 1 56 56 LEU H H 1 8.159 0.001 . 1 . . . . A 56 LEU H . 30675 1 102 . 1 . 1 56 56 LEU N N 15 118.864 0.004 . 1 . . . . A 56 LEU N . 30675 1 103 . 1 . 1 57 57 SER H H 1 8.485 0.001 . 1 . . . . A 57 SER H . 30675 1 104 . 1 . 1 57 57 SER N N 15 114.314 0.004 . 1 . . . . A 57 SER N . 30675 1 105 . 1 . 1 58 58 ASP H H 1 7.933 0.001 . 1 . . . . A 58 ASP H . 30675 1 106 . 1 . 1 58 58 ASP N N 15 125.299 0.004 . 1 . . . . A 58 ASP N . 30675 1 107 . 1 . 1 59 59 TYR H H 1 7.262 0.001 . 1 . . . . A 59 TYR H . 30675 1 108 . 1 . 1 59 59 TYR N N 15 116.576 0.004 . 1 . . . . A 59 TYR N . 30675 1 109 . 1 . 1 60 60 ASN H H 1 8.151 0.001 . 1 . . . . A 60 ASN H . 30675 1 110 . 1 . 1 60 60 ASN N N 15 116.724 0.004 . 1 . . . . A 60 ASN N . 30675 1 111 . 1 . 1 61 61 ILE H H 1 7.240 0.001 . 1 . . . . A 61 ILE H . 30675 1 112 . 1 . 1 61 61 ILE N N 15 119.747 0.004 . 1 . . . . A 61 ILE N . 30675 1 113 . 1 . 1 62 62 GLN H H 1 7.666 0.001 . 1 . . . . A 62 GLN H . 30675 1 114 . 1 . 1 62 62 GLN N N 15 125.745 0.004 . 1 . . . . A 62 GLN N . 30675 1 115 . 1 . 1 63 63 ARG H H 1 8.480 0.001 . 1 . . . . A 63 ARG H . 30675 1 116 . 1 . 1 63 63 ARG N N 15 121.277 0.004 . 1 . . . . A 63 ARG N . 30675 1 117 . 1 . 1 64 64 GLU H H 1 9.300 0.001 . 1 . . . . A 64 GLU H . 30675 1 118 . 1 . 1 64 64 GLU N N 15 115.820 0.004 . 1 . . . . A 64 GLU N . 30675 1 119 . 1 . 1 65 65 SER H H 1 7.734 0.001 . 1 . . . . A 65 SER H . 30675 1 120 . 1 . 1 65 65 SER N N 15 115.800 0.004 . 1 . . . . A 65 SER N . 30675 1 121 . 1 . 1 66 66 THR H H 1 8.741 0.001 . 1 . . . . A 66 THR H . 30675 1 122 . 1 . 1 66 66 THR N N 15 118.186 0.004 . 1 . . . . A 66 THR N . 30675 1 123 . 1 . 1 67 67 LEU H H 1 9.421 0.001 . 1 . . . . A 67 LEU H . 30675 1 124 . 1 . 1 67 67 LEU N N 15 128.446 0.004 . 1 . . . . A 67 LEU N . 30675 1 125 . 1 . 1 68 68 HIS H H 1 9.235 0.001 . 1 . . . . A 68 HIS H . 30675 1 126 . 1 . 1 68 68 HIS N N 15 120.063 0.004 . 1 . . . . A 68 HIS N . 30675 1 127 . 1 . 1 69 69 LEU H H 1 8.319 0.001 . 1 . . . . A 69 LEU H . 30675 1 128 . 1 . 1 69 69 LEU N N 15 124.834 0.004 . 1 . . . . A 69 LEU N . 30675 1 129 . 1 . 1 70 70 VAL H H 1 9.199 0.001 . 1 . . . . A 70 VAL H . 30675 1 130 . 1 . 1 70 70 VAL N N 15 127.837 0.004 . 1 . . . . A 70 VAL N . 30675 1 131 . 1 . 1 71 71 LEU H H 1 8.141 0.001 . 1 . . . . A 71 LEU H . 30675 1 132 . 1 . 1 71 71 LEU N N 15 124.025 0.004 . 1 . . . . A 71 LEU N . 30675 1 133 . 1 . 1 72 72 ARG H H 1 8.626 0.001 . 1 . . . . A 72 ARG H . 30675 1 134 . 1 . 1 72 72 ARG N N 15 124.546 0.004 . 1 . . . . A 72 ARG N . 30675 1 135 . 1 . 1 73 73 LEU H H 1 8.365 0.001 . 1 . . . . A 73 LEU H . 30675 1 136 . 1 . 1 73 73 LEU N N 15 125.231 0.004 . 1 . . . . A 73 LEU N . 30675 1 137 . 1 . 1 74 74 ARG H H 1 8.499 0.001 . 1 . . . . A 74 ARG H . 30675 1 138 . 1 . 1 74 74 ARG N N 15 123.087 0.004 . 1 . . . . A 74 ARG N . 30675 1 139 . 1 . 1 75 75 GLY H H 1 8.585 0.001 . 1 . . . . A 75 GLY H . 30675 1 140 . 1 . 1 75 75 GLY N N 15 111.804 0.004 . 1 . . . . A 75 GLY N . 30675 1 141 . 1 . 1 76 76 GLY H H 1 8.359 0.001 . 1 . . . . A 76 GLY H . 30675 1 142 . 1 . 1 76 76 GLY N N 15 110.044 0.004 . 1 . . . . A 76 GLY N . 30675 1 143 . 2 . 2 2 2 GLN H H 1 8.917 0.001 . 1 . . . . B 2 GLN H . 30675 1 144 . 2 . 2 2 2 GLN N N 15 123.817 0.004 . 1 . . . . B 2 GLN N . 30675 1 145 . 2 . 2 3 3 ILE H H 1 8.297 0.001 . 1 . . . . B 3 ILE H . 30675 1 146 . 2 . 2 3 3 ILE N N 15 115.937 0.004 . 1 . . . . B 3 ILE N . 30675 1 147 . 2 . 2 4 4 PHE H H 1 8.614 0.001 . 1 . . . . B 4 PHE H . 30675 1 148 . 2 . 2 4 4 PHE N N 15 119.298 0.004 . 1 . . . . B 4 PHE N . 30675 1 149 . 2 . 2 5 5 VAL H H 1 9.306 0.001 . 1 . . . . B 5 VAL H . 30675 1 150 . 2 . 2 5 5 VAL N N 15 122.071 0.004 . 1 . . . . B 5 VAL N . 30675 1 151 . 2 . 2 6 6 LYS H H 1 8.924 0.001 . 1 . . . . B 6 LYS H . 30675 1 152 . 2 . 2 6 6 LYS N N 15 128.689 0.004 . 1 . . . . B 6 LYS N . 30675 1 153 . 2 . 2 7 7 THR H H 1 8.742 0.001 . 1 . . . . B 7 THR H . 30675 1 154 . 2 . 2 7 7 THR N N 15 116.259 0.004 . 1 . . . . B 7 THR N . 30675 1 155 . 2 . 2 8 8 LEU H H 1 9.130 0.001 . 1 . . . . B 8 LEU H . 30675 1 156 . 2 . 2 8 8 LEU N N 15 122.194 0.004 . 1 . . . . B 8 LEU N . 30675 1 157 . 2 . 2 9 9 THR H H 1 7.644 0.001 . 1 . . . . B 9 THR H . 30675 1 158 . 2 . 2 9 9 THR N N 15 106.693 0.004 . 1 . . . . B 9 THR N . 30675 1 159 . 2 . 2 10 10 GLY H H 1 7.829 0.001 . 1 . . . . B 10 GLY H . 30675 1 160 . 2 . 2 10 10 GLY N N 15 110.025 0.004 . 1 . . . . B 10 GLY N . 30675 1 161 . 2 . 2 11 11 LYS H H 1 7.276 0.001 . 1 . . . . B 11 LYS H . 30675 1 162 . 2 . 2 11 11 LYS N N 15 122.748 0.004 . 1 . . . . B 11 LYS N . 30675 1 163 . 2 . 2 12 12 THR H H 1 8.646 0.001 . 1 . . . . B 12 THR H . 30675 1 164 . 2 . 2 12 12 THR N N 15 121.450 0.004 . 1 . . . . B 12 THR N . 30675 1 165 . 2 . 2 13 13 ILE H H 1 9.546 0.001 . 1 . . . . B 13 ILE H . 30675 1 166 . 2 . 2 13 13 ILE N N 15 128.535 0.004 . 1 . . . . B 13 ILE N . 30675 1 167 . 2 . 2 14 14 THR H H 1 8.743 0.001 . 1 . . . . B 14 THR H . 30675 1 168 . 2 . 2 14 14 THR N N 15 122.541 0.004 . 1 . . . . B 14 THR N . 30675 1 169 . 2 . 2 15 15 LEU H H 1 8.734 0.001 . 1 . . . . B 15 LEU H . 30675 1 170 . 2 . 2 15 15 LEU N N 15 125.925 0.004 . 1 . . . . B 15 LEU N . 30675 1 171 . 2 . 2 16 16 GLU H H 1 8.133 0.001 . 1 . . . . B 16 GLU H . 30675 1 172 . 2 . 2 16 16 GLU N N 15 123.333 0.004 . 1 . . . . B 16 GLU N . 30675 1 173 . 2 . 2 17 17 VAL H H 1 8.926 0.001 . 1 . . . . B 17 VAL H . 30675 1 174 . 2 . 2 17 17 VAL N N 15 118.338 0.004 . 1 . . . . B 17 VAL N . 30675 1 175 . 2 . 2 18 18 GLU H H 1 8.663 0.001 . 1 . . . . B 18 GLU H . 30675 1 176 . 2 . 2 18 18 GLU N N 15 120.136 0.004 . 1 . . . . B 18 GLU N . 30675 1 177 . 2 . 2 20 20 SER H H 1 7.029 0.001 . 1 . . . . B 20 SER H . 30675 1 178 . 2 . 2 20 20 SER N N 15 104.238 0.004 . 1 . . . . B 20 SER N . 30675 1 179 . 2 . 2 21 21 ASP H H 1 8.050 0.001 . 1 . . . . B 21 ASP H . 30675 1 180 . 2 . 2 21 21 ASP N N 15 124.711 0.004 . 1 . . . . B 21 ASP N . 30675 1 181 . 2 . 2 22 22 THR H H 1 7.887 0.001 . 1 . . . . B 22 THR H . 30675 1 182 . 2 . 2 22 22 THR N N 15 109.809 0.004 . 1 . . . . B 22 THR N . 30675 1 183 . 2 . 2 23 23 ILE H H 1 8.526 0.001 . 1 . . . . B 23 ILE H . 30675 1 184 . 2 . 2 23 23 ILE N N 15 122.101 0.004 . 1 . . . . B 23 ILE N . 30675 1 185 . 2 . 2 24 24 GLU H H 1 10.046 0.001 . 1 . . . . B 24 GLU H . 30675 1 186 . 2 . 2 24 24 GLU N N 15 122.057 0.004 . 1 . . . . B 24 GLU N . 30675 1 187 . 2 . 2 25 25 ASN H H 1 7.930 0.001 . 1 . . . . B 25 ASN H . 30675 1 188 . 2 . 2 25 25 ASN N N 15 122.162 0.004 . 1 . . . . B 25 ASN N . 30675 1 189 . 2 . 2 26 26 VAL H H 1 8.109 0.001 . 1 . . . . B 26 VAL H . 30675 1 190 . 2 . 2 26 26 VAL N N 15 122.985 0.004 . 1 . . . . B 26 VAL N . 30675 1 191 . 2 . 2 27 27 LYS H H 1 8.562 0.001 . 1 . . . . B 27 LYS H . 30675 1 192 . 2 . 2 27 27 LYS N N 15 119.794 0.004 . 1 . . . . B 27 LYS N . 30675 1 193 . 2 . 2 28 28 ALA H H 1 7.986 0.001 . 1 . . . . B 28 ALA H . 30675 1 194 . 2 . 2 28 28 ALA N N 15 124.278 0.004 . 1 . . . . B 28 ALA N . 30675 1 195 . 2 . 2 29 29 LYS H H 1 7.865 0.001 . 1 . . . . B 29 LYS H . 30675 1 196 . 2 . 2 29 29 LYS N N 15 121.049 0.004 . 1 . . . . B 29 LYS N . 30675 1 197 . 2 . 2 30 30 ILE H H 1 8.285 0.001 . 1 . . . . B 30 ILE H . 30675 1 198 . 2 . 2 30 30 ILE N N 15 122.165 0.004 . 1 . . . . B 30 ILE N . 30675 1 199 . 2 . 2 31 31 GLN H H 1 8.559 0.001 . 1 . . . . B 31 GLN H . 30675 1 200 . 2 . 2 31 31 GLN N N 15 124.396 0.004 . 1 . . . . B 31 GLN N . 30675 1 201 . 2 . 2 32 32 ASP H H 1 8.030 0.001 . 1 . . . . B 32 ASP H . 30675 1 202 . 2 . 2 32 32 ASP N N 15 120.584 0.004 . 1 . . . . B 32 ASP N . 30675 1 203 . 2 . 2 33 33 LYS H H 1 7.437 0.001 . 1 . . . . B 33 LYS H . 30675 1 204 . 2 . 2 33 33 LYS N N 15 116.296 0.004 . 1 . . . . B 33 LYS N . 30675 1 205 . 2 . 2 34 34 GLU H H 1 8.729 0.001 . 1 . . . . B 34 GLU H . 30675 1 206 . 2 . 2 34 34 GLU N N 15 115.107 0.004 . 1 . . . . B 34 GLU N . 30675 1 207 . 2 . 2 35 35 GLY H H 1 8.505 0.001 . 1 . . . . B 35 GLY H . 30675 1 208 . 2 . 2 35 35 GLY N N 15 109.699 0.004 . 1 . . . . B 35 GLY N . 30675 1 209 . 2 . 2 36 36 ILE H H 1 6.153 0.001 . 1 . . . . B 36 ILE H . 30675 1 210 . 2 . 2 36 36 ILE N N 15 121.151 0.004 . 1 . . . . B 36 ILE N . 30675 1 211 . 2 . 2 39 39 ASP H H 1 8.535 0.001 . 1 . . . . B 39 ASP H . 30675 1 212 . 2 . 2 39 39 ASP N N 15 114.416 0.004 . 1 . . . . B 39 ASP N . 30675 1 213 . 2 . 2 40 40 GLN H H 1 7.814 0.001 . 1 . . . . B 40 GLN H . 30675 1 214 . 2 . 2 40 40 GLN N N 15 117.668 0.004 . 1 . . . . B 40 GLN N . 30675 1 215 . 2 . 2 41 41 GLN H H 1 7.479 0.001 . 1 . . . . B 41 GLN H . 30675 1 216 . 2 . 2 41 41 GLN N N 15 118.814 0.004 . 1 . . . . B 41 GLN N . 30675 1 217 . 2 . 2 42 42 ARG H H 1 8.515 0.001 . 1 . . . . B 42 ARG H . 30675 1 218 . 2 . 2 42 42 ARG N N 15 123.841 0.004 . 1 . . . . B 42 ARG N . 30675 1 219 . 2 . 2 43 43 LEU H H 1 8.832 0.001 . 1 . . . . B 43 LEU H . 30675 1 220 . 2 . 2 43 43 LEU N N 15 125.195 0.004 . 1 . . . . B 43 LEU N . 30675 1 221 . 2 . 2 44 44 ILE H H 1 9.112 0.001 . 1 . . . . B 44 ILE H . 30675 1 222 . 2 . 2 44 44 ILE N N 15 123.174 0.004 . 1 . . . . B 44 ILE N . 30675 1 223 . 2 . 2 45 45 PHE H H 1 8.851 0.001 . 1 . . . . B 45 PHE H . 30675 1 224 . 2 . 2 45 45 PHE N N 15 125.987 0.004 . 1 . . . . B 45 PHE N . 30675 1 225 . 2 . 2 46 46 ALA H H 1 8.943 0.001 . 1 . . . . B 46 ALA H . 30675 1 226 . 2 . 2 46 46 ALA N N 15 133.629 0.004 . 1 . . . . B 46 ALA N . 30675 1 227 . 2 . 2 47 47 GLY H H 1 8.111 0.001 . 1 . . . . B 47 GLY H . 30675 1 228 . 2 . 2 47 47 GLY N N 15 103.255 0.004 . 1 . . . . B 47 GLY N . 30675 1 229 . 2 . 2 48 48 LYS H H 1 7.964 0.001 . 1 . . . . B 48 LYS H . 30675 1 230 . 2 . 2 48 48 LYS N N 15 122.684 0.004 . 1 . . . . B 48 LYS N . 30675 1 231 . 2 . 2 49 49 GLN H H 1 8.644 0.001 . 1 . . . . B 49 GLN H . 30675 1 232 . 2 . 2 49 49 GLN N N 15 123.784 0.004 . 1 . . . . B 49 GLN N . 30675 1 233 . 2 . 2 50 50 LEU H H 1 8.573 0.001 . 1 . . . . B 50 LEU H . 30675 1 234 . 2 . 2 50 50 LEU N N 15 126.546 0.004 . 1 . . . . B 50 LEU N . 30675 1 235 . 2 . 2 51 51 GLU H H 1 8.396 0.001 . 1 . . . . B 51 GLU H . 30675 1 236 . 2 . 2 51 51 GLU N N 15 123.956 0.004 . 1 . . . . B 51 GLU N . 30675 1 237 . 2 . 2 52 52 ASP H H 1 8.171 0.001 . 1 . . . . B 52 ASP H . 30675 1 238 . 2 . 2 52 52 ASP N N 15 121.236 0.004 . 1 . . . . B 52 ASP N . 30675 1 239 . 2 . 2 54 54 ARG H H 1 7.470 0.001 . 1 . . . . B 54 ARG H . 30675 1 240 . 2 . 2 54 54 ARG N N 15 120.177 0.004 . 1 . . . . B 54 ARG N . 30675 1 241 . 2 . 2 55 55 THR H H 1 8.829 0.001 . 1 . . . . B 55 THR H . 30675 1 242 . 2 . 2 55 55 THR N N 15 109.631 0.004 . 1 . . . . B 55 THR N . 30675 1 243 . 2 . 2 56 56 LEU H H 1 8.152 0.001 . 1 . . . . B 56 LEU H . 30675 1 244 . 2 . 2 56 56 LEU N N 15 118.866 0.004 . 1 . . . . B 56 LEU N . 30675 1 245 . 2 . 2 57 57 SER H H 1 8.473 0.001 . 1 . . . . B 57 SER H . 30675 1 246 . 2 . 2 57 57 SER N N 15 114.277 0.004 . 1 . . . . B 57 SER N . 30675 1 247 . 2 . 2 58 58 ASP H H 1 7.938 0.001 . 1 . . . . B 58 ASP H . 30675 1 248 . 2 . 2 58 58 ASP N N 15 125.329 0.004 . 1 . . . . B 58 ASP N . 30675 1 249 . 2 . 2 59 59 TYR H H 1 7.260 0.001 . 1 . . . . B 59 TYR H . 30675 1 250 . 2 . 2 59 59 TYR N N 15 116.568 0.004 . 1 . . . . B 59 TYR N . 30675 1 251 . 2 . 2 60 60 ASN H H 1 8.155 0.001 . 1 . . . . B 60 ASN H . 30675 1 252 . 2 . 2 60 60 ASN N N 15 116.707 0.004 . 1 . . . . B 60 ASN N . 30675 1 253 . 2 . 2 61 61 ILE H H 1 7.237 0.001 . 1 . . . . B 61 ILE H . 30675 1 254 . 2 . 2 61 61 ILE N N 15 119.696 0.004 . 1 . . . . B 61 ILE N . 30675 1 255 . 2 . 2 62 62 GLN H H 1 7.639 0.001 . 1 . . . . B 62 GLN H . 30675 1 256 . 2 . 2 62 62 GLN N N 15 125.843 0.004 . 1 . . . . B 62 GLN N . 30675 1 257 . 2 . 2 63 63 LYS H H 1 8.418 0.001 . 1 . . . . B 63 LYS H . 30675 1 258 . 2 . 2 63 63 LYS N N 15 121.717 0.004 . 1 . . . . B 63 LYS N . 30675 1 259 . 2 . 2 64 64 GLU H H 1 9.248 0.001 . 1 . . . . B 64 GLU H . 30675 1 260 . 2 . 2 64 64 GLU N N 15 115.043 0.004 . 1 . . . . B 64 GLU N . 30675 1 261 . 2 . 2 65 65 SER H H 1 7.693 0.001 . 1 . . . . B 65 SER H . 30675 1 262 . 2 . 2 65 65 SER N N 15 115.715 0.004 . 1 . . . . B 65 SER N . 30675 1 263 . 2 . 2 66 66 THR H H 1 8.743 0.001 . 1 . . . . B 66 THR H . 30675 1 264 . 2 . 2 66 66 THR N N 15 118.217 0.004 . 1 . . . . B 66 THR N . 30675 1 265 . 2 . 2 67 67 LEU H H 1 9.419 0.001 . 1 . . . . B 67 LEU H . 30675 1 266 . 2 . 2 67 67 LEU N N 15 128.431 0.004 . 1 . . . . B 67 LEU N . 30675 1 267 . 2 . 2 68 68 HIS H H 1 9.235 0.001 . 1 . . . . B 68 HIS H . 30675 1 268 . 2 . 2 68 68 HIS N N 15 120.040 0.004 . 1 . . . . B 68 HIS N . 30675 1 269 . 2 . 2 69 69 LEU H H 1 8.310 0.001 . 1 . . . . B 69 LEU H . 30675 1 270 . 2 . 2 69 69 LEU N N 15 124.856 0.004 . 1 . . . . B 69 LEU N . 30675 1 271 . 2 . 2 70 70 VAL H H 1 9.194 0.001 . 1 . . . . B 70 VAL H . 30675 1 272 . 2 . 2 70 70 VAL N N 15 127.702 0.004 . 1 . . . . B 70 VAL N . 30675 1 273 . 2 . 2 71 71 LEU H H 1 8.119 0.001 . 1 . . . . B 71 LEU H . 30675 1 274 . 2 . 2 71 71 LEU N N 15 124.005 0.004 . 1 . . . . B 71 LEU N . 30675 1 275 . 2 . 2 72 72 ARG H H 1 8.603 0.001 . 1 . . . . B 72 ARG H . 30675 1 276 . 2 . 2 72 72 ARG N N 15 124.500 0.004 . 1 . . . . B 72 ARG N . 30675 1 277 . 2 . 2 73 73 LEU H H 1 8.408 0.001 . 1 . . . . B 73 LEU H . 30675 1 278 . 2 . 2 73 73 LEU N N 15 125.390 0.004 . 1 . . . . B 73 LEU N . 30675 1 279 . 2 . 2 74 74 ARG H H 1 8.445 0.001 . 1 . . . . B 74 ARG H . 30675 1 280 . 2 . 2 74 74 ARG N N 15 122.573 0.004 . 1 . . . . B 74 ARG N . 30675 1 281 . 2 . 2 75 75 GLY H H 1 8.519 0.001 . 1 . . . . B 75 GLY H . 30675 1 282 . 2 . 2 75 75 GLY N N 15 111.506 0.004 . 1 . . . . B 75 GLY N . 30675 1 283 . 2 . 2 76 76 GLY H H 1 8.218 0.001 . 1 . . . . B 76 GLY H . 30675 1 284 . 2 . 2 76 76 GLY N N 15 110.090 0.004 . 1 . . . . B 76 GLY N . 30675 1 285 . 2 . 2 77 77 ASP H H 1 7.967 0.001 . 1 . . . . B 77 ASP H . 30675 1 286 . 2 . 2 77 77 ASP N N 15 126.421 0.004 . 1 . . . . B 77 ASP N . 30675 1 287 . 3 . 3 3 3 VAL H H 1 8.12385 0.001 . 1 . . . . C 3 VAL HT1 . 30675 1 288 . 3 . 3 3 3 VAL N N 15 120.958 0.004 . 1 . . . . C 3 VAL N . 30675 1 289 . 3 . 3 4 4 SER H H 1 8.40060 0.001 . 1 . . . . C 4 SER H . 30675 1 290 . 3 . 3 4 4 SER N N 15 121.850 0.004 . 1 . . . . C 4 SER N . 30675 1 291 . 3 . 3 5 5 GLU H H 1 9.05138 0.001 . 1 . . . . C 5 GLU H . 30675 1 292 . 3 . 3 5 5 GLU N N 15 124.164 0.004 . 1 . . . . C 5 GLU N . 30675 1 293 . 3 . 3 6 6 SER H H 1 8.35944 0.001 . 1 . . . . C 6 SER H . 30675 1 294 . 3 . 3 6 6 SER N N 15 113.922 0.004 . 1 . . . . C 6 SER N . 30675 1 295 . 3 . 3 7 7 GLN H H 1 7.73436 0.001 . 1 . . . . C 7 GLN H . 30675 1 296 . 3 . 3 7 7 GLN N N 15 123.271 0.004 . 1 . . . . C 7 GLN N . 30675 1 297 . 3 . 3 8 8 LEU H H 1 8.13504 0.001 . 1 . . . . C 8 LEU H . 30675 1 298 . 3 . 3 8 8 LEU N N 15 122.133 0.004 . 1 . . . . C 8 LEU N . 30675 1 299 . 3 . 3 9 9 LYS H H 1 8.26554 0.001 . 1 . . . . C 9 LYS H . 30675 1 300 . 3 . 3 9 9 LYS N N 15 117.250 0.004 . 1 . . . . C 9 LYS N . 30675 1 301 . 3 . 3 10 10 LYS H H 1 7.15348 0.001 . 1 . . . . C 10 LYS H . 30675 1 302 . 3 . 3 10 10 LYS N N 15 117.586 0.004 . 1 . . . . C 10 LYS N . 30675 1 303 . 3 . 3 11 11 MET H H 1 7.88055 0.001 . 1 . . . . C 11 MET H . 30675 1 304 . 3 . 3 11 11 MET N N 15 120.524 0.004 . 1 . . . . C 11 MET N . 30675 1 305 . 3 . 3 12 12 VAL H H 1 7.27226 0.001 . 1 . . . . C 12 VAL H . 30675 1 306 . 3 . 3 12 12 VAL N N 15 107.640 0.004 . 1 . . . . C 12 VAL N . 30675 1 307 . 3 . 3 13 13 SER H H 1 7.08292 0.001 . 1 . . . . C 13 SER H . 30675 1 308 . 3 . 3 13 13 SER N N 15 116.939 0.004 . 1 . . . . C 13 SER N . 30675 1 309 . 3 . 3 14 14 LYS H H 1 8.72571 0.001 . 1 . . . . C 14 LYS H . 30675 1 310 . 3 . 3 14 14 LYS N N 15 119.042 0.004 . 1 . . . . C 14 LYS N . 30675 1 311 . 3 . 3 15 15 TYR H H 1 8.37107 0.001 . 1 . . . . C 15 TYR H . 30675 1 312 . 3 . 3 15 15 TYR N N 15 125.915 0.004 . 1 . . . . C 15 TYR N . 30675 1 313 . 3 . 3 16 16 LYS H H 1 7.91724 0.001 . 1 . . . . C 16 LYS H . 30675 1 314 . 3 . 3 16 16 LYS N N 15 122.583 0.004 . 1 . . . . C 16 LYS N . 30675 1 315 . 3 . 3 17 17 TYR H H 1 10.03816 0.001 . 1 . . . . C 17 TYR H . 30675 1 316 . 3 . 3 17 17 TYR N N 15 123.315 0.004 . 1 . . . . C 17 TYR N . 30675 1 317 . 3 . 3 18 18 ARG H H 1 7.62162 0.001 . 1 . . . . C 18 ARG H . 30675 1 318 . 3 . 3 18 18 ARG N N 15 123.608 0.004 . 1 . . . . C 18 ARG N . 30675 1 319 . 3 . 3 19 19 ASP H H 1 8.65572 0.001 . 1 . . . . C 19 ASP H . 30675 1 320 . 3 . 3 19 19 ASP N N 15 119.246 0.004 . 1 . . . . C 19 ASP N . 30675 1 321 . 3 . 3 20 20 LEU H H 1 8.21578 0.001 . 1 . . . . C 20 LEU H . 30675 1 322 . 3 . 3 20 20 LEU N N 15 121.477 0.004 . 1 . . . . C 20 LEU N . 30675 1 323 . 3 . 3 21 21 THR H H 1 8.13228 0.001 . 1 . . . . C 21 THR H . 30675 1 324 . 3 . 3 21 21 THR N N 15 117.278 0.004 . 1 . . . . C 21 THR N . 30675 1 325 . 3 . 3 22 22 VAL H H 1 8.76323 0.001 . 1 . . . . C 22 VAL H . 30675 1 326 . 3 . 3 22 22 VAL N N 15 124.318 0.004 . 1 . . . . C 22 VAL N . 30675 1 327 . 3 . 3 23 23 ARG H H 1 7.96242 0.001 . 1 . . . . C 23 ARG H . 30675 1 328 . 3 . 3 23 23 ARG N N 15 119.248 0.004 . 1 . . . . C 23 ARG N . 30675 1 329 . 3 . 3 24 24 GLU H H 1 7.91238 0.001 . 1 . . . . C 24 GLU H . 30675 1 330 . 3 . 3 24 24 GLU N N 15 116.936 0.004 . 1 . . . . C 24 GLU N . 30675 1 331 . 3 . 3 25 25 THR H H 1 8.01093 0.001 . 1 . . . . C 25 THR H . 30675 1 332 . 3 . 3 25 25 THR N N 15 116.700 0.004 . 1 . . . . C 25 THR N . 30675 1 333 . 3 . 3 26 26 VAL H H 1 8.72254 0.001 . 1 . . . . C 26 VAL H . 30675 1 334 . 3 . 3 26 26 VAL N N 15 122.117 0.004 . 1 . . . . C 26 VAL N . 30675 1 335 . 3 . 3 27 27 ASN H H 1 7.83051 0.001 . 1 . . . . C 27 ASN H . 30675 1 336 . 3 . 3 27 27 ASN N N 15 120.334 0.004 . 1 . . . . C 27 ASN N . 30675 1 337 . 3 . 3 28 28 VAL H H 1 7.89898 0.001 . 1 . . . . C 28 VAL H . 30675 1 338 . 3 . 3 28 28 VAL N N 15 119.108 0.004 . 1 . . . . C 28 VAL N . 30675 1 339 . 3 . 3 29 29 ILE H H 1 8.41798 0.001 . 1 . . . . C 29 ILE H . 30675 1 340 . 3 . 3 29 29 ILE N N 15 115.203 0.004 . 1 . . . . C 29 ILE N . 30675 1 341 . 3 . 3 30 30 THR H H 1 7.61656 0.001 . 1 . . . . C 30 THR H . 30675 1 342 . 3 . 3 30 30 THR N N 15 116.115 0.004 . 1 . . . . C 30 THR N . 30675 1 343 . 3 . 3 31 31 LEU H H 1 6.87433 0.001 . 1 . . . . C 31 LEU H . 30675 1 344 . 3 . 3 31 31 LEU N N 15 122.445 0.004 . 1 . . . . C 31 LEU N . 30675 1 345 . 3 . 3 32 32 TYR H H 1 8.59934 0.001 . 1 . . . . C 32 TYR H . 30675 1 346 . 3 . 3 32 32 TYR N N 15 122.776 0.004 . 1 . . . . C 32 TYR N . 30675 1 347 . 3 . 3 33 33 LYS H H 1 7.51173 0.001 . 1 . . . . C 33 LYS H . 30675 1 348 . 3 . 3 33 33 LYS N N 15 117.208 0.004 . 1 . . . . C 33 LYS N . 30675 1 349 . 3 . 3 34 34 ASP H H 1 8.77490 0.001 . 1 . . . . C 34 ASP H . 30675 1 350 . 3 . 3 34 34 ASP N N 15 119.157 0.004 . 1 . . . . C 34 ASP N . 30675 1 351 . 3 . 3 35 35 LEU H H 1 7.61947 0.001 . 1 . . . . C 35 LEU H . 30675 1 352 . 3 . 3 35 35 LEU N N 15 120.742 0.004 . 1 . . . . C 35 LEU N . 30675 1 353 . 3 . 3 36 36 LYS H H 1 8.40324 0.001 . 1 . . . . C 36 LYS H . 30675 1 354 . 3 . 3 36 36 LYS N N 15 121.016 0.004 . 1 . . . . C 36 LYS N . 30675 1 355 . 3 . 3 38 38 VAL H H 1 9.06999 0.001 . 1 . . . . C 38 VAL H . 30675 1 356 . 3 . 3 38 38 VAL N N 15 124.808 0.004 . 1 . . . . C 38 VAL N . 30675 1 357 . 3 . 3 39 39 LEU H H 1 8.14475 0.001 . 1 . . . . C 39 LEU H . 30675 1 358 . 3 . 3 39 39 LEU N N 15 124.901 0.004 . 1 . . . . C 39 LEU N . 30675 1 359 . 3 . 3 40 40 ASP H H 1 9.22019 0.001 . 1 . . . . C 40 ASP H . 30675 1 360 . 3 . 3 40 40 ASP N N 15 125.846 0.004 . 1 . . . . C 40 ASP N . 30675 1 361 . 3 . 3 41 41 SER H H 1 9.08738 0.001 . 1 . . . . C 41 SER H . 30675 1 362 . 3 . 3 41 41 SER N N 15 117.149 0.004 . 1 . . . . C 41 SER N . 30675 1 363 . 3 . 3 42 42 TYR H H 1 8.81475 0.001 . 1 . . . . C 42 TYR H . 30675 1 364 . 3 . 3 42 42 TYR N N 15 130.586 0.004 . 1 . . . . C 42 TYR N . 30675 1 365 . 3 . 3 44 44 PHE H H 1 8.74845 0.001 . 1 . . . . C 44 PHE H . 30675 1 366 . 3 . 3 44 44 PHE N N 15 126.347 0.004 . 1 . . . . C 44 PHE N . 30675 1 367 . 3 . 3 45 45 ASN H H 1 9.01597 0.001 . 1 . . . . C 45 ASN H . 30675 1 368 . 3 . 3 45 45 ASN N N 15 120.002 0.004 . 1 . . . . C 45 ASN N . 30675 1 369 . 3 . 3 46 46 ASP H H 1 7.73987 0.001 . 1 . . . . C 46 ASP H . 30675 1 370 . 3 . 3 46 46 ASP N N 15 116.325 0.004 . 1 . . . . C 46 ASP N . 30675 1 371 . 3 . 3 47 47 GLY H H 1 8.22594 0.001 . 1 . . . . C 47 GLY H . 30675 1 372 . 3 . 3 47 47 GLY N N 15 109.798 0.004 . 1 . . . . C 47 GLY N . 30675 1 373 . 3 . 3 48 48 SER H H 1 8.23846 0.001 . 1 . . . . C 48 SER H . 30675 1 374 . 3 . 3 48 48 SER N N 15 119.290 0.004 . 1 . . . . C 48 SER N . 30675 1 375 . 3 . 3 49 49 SER H H 1 8.44639 0.001 . 1 . . . . C 49 SER H . 30675 1 376 . 3 . 3 49 49 SER N N 15 113.720 0.004 . 1 . . . . C 49 SER N . 30675 1 377 . 3 . 3 50 50 ARG H H 1 8.64779 0.001 . 1 . . . . C 50 ARG H . 30675 1 378 . 3 . 3 50 50 ARG N N 15 121.930 0.004 . 1 . . . . C 50 ARG N . 30675 1 379 . 3 . 3 51 51 GLU H H 1 8.56125 0.001 . 1 . . . . C 51 GLU H . 30675 1 380 . 3 . 3 51 51 GLU N N 15 124.736 0.004 . 1 . . . . C 51 GLU N . 30675 1 381 . 3 . 3 52 52 LEU H H 1 9.22402 0.001 . 1 . . . . C 52 LEU H . 30675 1 382 . 3 . 3 52 52 LEU N N 15 129.334 0.004 . 1 . . . . C 52 LEU N . 30675 1 383 . 3 . 3 53 53 MET H H 1 9.06830 0.001 . 1 . . . . C 53 MET H . 30675 1 384 . 3 . 3 53 53 MET N N 15 121.479 0.004 . 1 . . . . C 53 MET N . 30675 1 385 . 3 . 3 54 54 ASN H H 1 9.17947 0.001 . 1 . . . . C 54 ASN H . 30675 1 386 . 3 . 3 54 54 ASN N N 15 122.803 0.004 . 1 . . . . C 54 ASN N . 30675 1 387 . 3 . 3 55 55 LEU H H 1 8.36037 0.001 . 1 . . . . C 55 LEU H . 30675 1 388 . 3 . 3 55 55 LEU N N 15 117.656 0.004 . 1 . . . . C 55 LEU N . 30675 1 389 . 3 . 3 56 56 THR H H 1 8.67752 0.001 . 1 . . . . C 56 THR H . 30675 1 390 . 3 . 3 56 56 THR N N 15 118.517 0.004 . 1 . . . . C 56 THR N . 30675 1 391 . 3 . 3 57 57 GLY H H 1 8.07781 0.001 . 1 . . . . C 57 GLY H . 30675 1 392 . 3 . 3 57 57 GLY N N 15 116.434 0.004 . 1 . . . . C 57 GLY N . 30675 1 393 . 3 . 3 58 58 THR H H 1 7.48078 0.001 . 1 . . . . C 58 THR H . 30675 1 394 . 3 . 3 58 58 THR N N 15 112.272 0.004 . 1 . . . . C 58 THR N . 30675 1 395 . 3 . 3 59 59 ILE H H 1 7.90567 0.001 . 1 . . . . C 59 ILE H . 30675 1 396 . 3 . 3 59 59 ILE N N 15 111.066 0.004 . 1 . . . . C 59 ILE N . 30675 1 397 . 3 . 3 61 61 VAL H H 1 9.19214 0.001 . 1 . . . . C 61 VAL H . 30675 1 398 . 3 . 3 61 61 VAL N N 15 125.327 0.004 . 1 . . . . C 61 VAL N . 30675 1 399 . 3 . 3 63 63 TYR H H 1 9.04154 0.001 . 1 . . . . C 63 TYR H . 30675 1 400 . 3 . 3 63 63 TYR N N 15 124.714 0.004 . 1 . . . . C 63 TYR N . 30675 1 401 . 3 . 3 64 64 ARG H H 1 9.23899 0.001 . 1 . . . . C 64 ARG H . 30675 1 402 . 3 . 3 64 64 ARG N N 15 127.315 0.004 . 1 . . . . C 64 ARG N . 30675 1 403 . 3 . 3 65 65 GLY H H 1 8.51289 0.001 . 1 . . . . C 65 GLY H . 30675 1 404 . 3 . 3 65 65 GLY N N 15 105.199 0.004 . 1 . . . . C 65 GLY N . 30675 1 405 . 3 . 3 66 66 ASN H H 1 7.89062 0.001 . 1 . . . . C 66 ASN H . 30675 1 406 . 3 . 3 66 66 ASN N N 15 119.771 0.004 . 1 . . . . C 66 ASN N . 30675 1 407 . 3 . 3 67 67 THR H H 1 8.72571 0.001 . 1 . . . . C 67 THR H . 30675 1 408 . 3 . 3 67 67 THR N N 15 119.042 0.004 . 1 . . . . C 67 THR N . 30675 1 409 . 3 . 3 68 68 TYR H H 1 9.16695 0.001 . 1 . . . . C 68 TYR H . 30675 1 410 . 3 . 3 68 68 TYR N N 15 129.760 0.004 . 1 . . . . C 68 TYR N . 30675 1 411 . 3 . 3 69 69 ASN H H 1 8.79033 0.001 . 1 . . . . C 69 ASN H . 30675 1 412 . 3 . 3 69 69 ASN N N 15 123.867 0.004 . 1 . . . . C 69 ASN N . 30675 1 413 . 3 . 3 70 70 ILE H H 1 8.96917 0.001 . 1 . . . . C 70 ILE H . 30675 1 414 . 3 . 3 70 70 ILE N N 15 128.228 0.004 . 1 . . . . C 70 ILE N . 30675 1 415 . 3 . 3 72 72 ILE H H 1 8.89191 0.001 . 1 . . . . C 72 ILE H . 30675 1 416 . 3 . 3 72 72 ILE N N 15 118.377 0.004 . 1 . . . . C 72 ILE N . 30675 1 417 . 3 . 3 73 73 CYS H H 1 8.92158 0.001 . 1 . . . . C 73 CYS H . 30675 1 418 . 3 . 3 73 73 CYS N N 15 121.094 0.004 . 1 . . . . C 73 CYS N . 30675 1 419 . 3 . 3 74 74 LEU H H 1 9.06507 0.001 . 1 . . . . C 74 LEU H . 30675 1 420 . 3 . 3 74 74 LEU N N 15 128.485 0.004 . 1 . . . . C 74 LEU N . 30675 1 421 . 3 . 3 75 75 TRP H H 1 9.65935 0.001 . 1 . . . . C 75 TRP H . 30675 1 422 . 3 . 3 75 75 TRP N N 15 125.069 0.004 . 1 . . . . C 75 TRP N . 30675 1 423 . 3 . 3 76 76 LEU H H 1 8.44295 0.001 . 1 . . . . C 76 LEU H . 30675 1 424 . 3 . 3 76 76 LEU N N 15 123.274 0.004 . 1 . . . . C 76 LEU N . 30675 1 425 . 3 . 3 77 77 LEU H H 1 8.72570 0.001 . 1 . . . . C 77 LEU H . 30675 1 426 . 3 . 3 77 77 LEU N N 15 124.850 0.004 . 1 . . . . C 77 LEU N . 30675 1 427 . 3 . 3 78 78 ASP H H 1 8.39859 0.001 . 1 . . . . C 78 ASP H . 30675 1 428 . 3 . 3 78 78 ASP N N 15 116.426 0.004 . 1 . . . . C 78 ASP N . 30675 1 429 . 3 . 3 79 79 THR H H 1 6.94973 0.001 . 1 . . . . C 79 THR H . 30675 1 430 . 3 . 3 79 79 THR N N 15 108.218 0.004 . 1 . . . . C 79 THR N . 30675 1 431 . 3 . 3 80 80 TYR H H 1 8.44972 0.001 . 1 . . . . C 80 TYR H . 30675 1 432 . 3 . 3 80 80 TYR N N 15 128.074 0.004 . 1 . . . . C 80 TYR N . 30675 1 433 . 3 . 3 82 82 TYR H H 1 8.76547 0.001 . 1 . . . . C 82 TYR H . 30675 1 434 . 3 . 3 82 82 TYR N N 15 125.419 0.004 . 1 . . . . C 82 TYR N . 30675 1 435 . 3 . 3 83 83 ASN H H 1 6.74696 0.001 . 1 . . . . C 83 ASN H . 30675 1 436 . 3 . 3 83 83 ASN N N 15 115.590 0.004 . 1 . . . . C 83 ASN N . 30675 1 437 . 3 . 3 86 86 ILE H H 1 8.49873 0.001 . 1 . . . . C 86 ILE H . 30675 1 438 . 3 . 3 86 86 ILE N N 15 122.355 0.004 . 1 . . . . C 86 ILE N . 30675 1 439 . 3 . 3 87 87 CYS H H 1 8.84029 0.001 . 1 . . . . C 87 CYS H . 30675 1 440 . 3 . 3 87 87 CYS N N 15 126.176 0.004 . 1 . . . . C 87 CYS N . 30675 1 441 . 3 . 3 88 88 PHE H H 1 9.19666 0.001 . 1 . . . . C 88 PHE H . 30675 1 442 . 3 . 3 88 88 PHE N N 15 121.584 0.004 . 1 . . . . C 88 PHE N . 30675 1 443 . 3 . 3 89 89 VAL H H 1 9.61181 0.001 . 1 . . . . C 89 VAL H . 30675 1 444 . 3 . 3 89 89 VAL N N 15 121.094 0.004 . 1 . . . . C 89 VAL N . 30675 1 445 . 3 . 3 90 90 LYS H H 1 7.88841 0.001 . 1 . . . . C 90 LYS H . 30675 1 446 . 3 . 3 90 90 LYS N N 15 128.281 0.004 . 1 . . . . C 90 LYS N . 30675 1 447 . 3 . 3 92 92 THR H H 1 7.69921 0.001 . 1 . . . . C 92 THR H . 30675 1 448 . 3 . 3 92 92 THR N N 15 112.834 0.004 . 1 . . . . C 92 THR N . 30675 1 449 . 3 . 3 93 93 SER H H 1 8.68482 0.001 . 1 . . . . C 93 SER H . 30675 1 450 . 3 . 3 93 93 SER N N 15 114.288 0.004 . 1 . . . . C 93 SER N . 30675 1 451 . 3 . 3 94 94 SER H H 1 7.89298 0.001 . 1 . . . . C 94 SER H . 30675 1 452 . 3 . 3 94 94 SER N N 15 115.139 0.004 . 1 . . . . C 94 SER N . 30675 1 453 . 3 . 3 95 95 MET H H 1 7.72709 0.001 . 1 . . . . C 95 MET H . 30675 1 454 . 3 . 3 95 95 MET N N 15 122.422 0.004 . 1 . . . . C 95 MET N . 30675 1 455 . 3 . 3 96 96 THR H H 1 8.39866 0.001 . 1 . . . . C 96 THR H . 30675 1 456 . 3 . 3 96 96 THR N N 15 115.746 0.004 . 1 . . . . C 96 THR N . 30675 1 457 . 3 . 3 97 97 ILE H H 1 8.44941 0.001 . 1 . . . . C 97 ILE H . 30675 1 458 . 3 . 3 97 97 ILE N N 15 124.582 0.004 . 1 . . . . C 97 ILE N . 30675 1 459 . 3 . 3 98 98 LYS H H 1 8.19855 0.001 . 1 . . . . C 98 LYS H . 30675 1 460 . 3 . 3 98 98 LYS N N 15 131.905 0.004 . 1 . . . . C 98 LYS N . 30675 1 461 . 3 . 3 99 99 THR H H 1 7.97260 0.001 . 1 . . . . C 99 THR H . 30675 1 462 . 3 . 3 99 99 THR N N 15 117.535 0.004 . 1 . . . . C 99 THR N . 30675 1 463 . 3 . 3 100 100 GLY H H 1 8.78876 0.001 . 1 . . . . C 100 GLY H . 30675 1 464 . 3 . 3 100 100 GLY N N 15 109.644 0.004 . 1 . . . . C 100 GLY N . 30675 1 465 . 3 . 3 101 101 LYS H H 1 8.84518 0.001 . 1 . . . . C 101 LYS H . 30675 1 466 . 3 . 3 101 101 LYS N N 15 122.316 0.004 . 1 . . . . C 101 LYS N . 30675 1 467 . 3 . 3 102 102 HIS H H 1 8.93899 0.001 . 1 . . . . C 102 HIS H . 30675 1 468 . 3 . 3 102 102 HIS N N 15 113.011 0.004 . 1 . . . . C 102 HIS N . 30675 1 469 . 3 . 3 103 103 VAL H H 1 7.11885 0.001 . 1 . . . . C 103 VAL H . 30675 1 470 . 3 . 3 103 103 VAL N N 15 119.194 0.004 . 1 . . . . C 103 VAL N . 30675 1 471 . 3 . 3 104 104 ASP H H 1 8.40976 0.001 . 1 . . . . C 104 ASP H . 30675 1 472 . 3 . 3 104 104 ASP N N 15 126.311 0.004 . 1 . . . . C 104 ASP N . 30675 1 473 . 3 . 3 105 105 ALA H H 1 8.34228 0.001 . 1 . . . . C 105 ALA H . 30675 1 474 . 3 . 3 105 105 ALA N N 15 118.624 0.004 . 1 . . . . C 105 ALA N . 30675 1 475 . 3 . 3 106 106 ASN H H 1 8.23860 0.001 . 1 . . . . C 106 ASN H . 30675 1 476 . 3 . 3 106 106 ASN N N 15 114.929 0.004 . 1 . . . . C 106 ASN N . 30675 1 477 . 3 . 3 107 107 GLY H H 1 8.77391 0.001 . 1 . . . . C 107 GLY H . 30675 1 478 . 3 . 3 107 107 GLY N N 15 110.166 0.004 . 1 . . . . C 107 GLY N . 30675 1 479 . 3 . 3 108 108 LYS H H 1 8.48138 0.001 . 1 . . . . C 108 LYS H . 30675 1 480 . 3 . 3 108 108 LYS N N 15 125.329 0.004 . 1 . . . . C 108 LYS N . 30675 1 481 . 3 . 3 109 109 ILE H H 1 7.74418 0.001 . 1 . . . . C 109 ILE H . 30675 1 482 . 3 . 3 109 109 ILE N N 15 126.175 0.004 . 1 . . . . C 109 ILE N . 30675 1 483 . 3 . 3 110 110 TYR H H 1 8.92326 0.001 . 1 . . . . C 110 TYR H . 30675 1 484 . 3 . 3 110 110 TYR N N 15 128.520 0.004 . 1 . . . . C 110 TYR N . 30675 1 485 . 3 . 3 111 111 LEU H H 1 7.40988 0.001 . 1 . . . . C 111 LEU H . 30675 1 486 . 3 . 3 111 111 LEU N N 15 121.011 0.004 . 1 . . . . C 111 LEU N . 30675 1 487 . 3 . 3 113 113 TYR H H 1 8.17936 0.001 . 1 . . . . C 113 TYR H . 30675 1 488 . 3 . 3 113 113 TYR N N 15 115.650 0.004 . 1 . . . . C 113 TYR N . 30675 1 489 . 3 . 3 114 114 LEU H H 1 7.18373 0.001 . 1 . . . . C 114 LEU H . 30675 1 490 . 3 . 3 114 114 LEU N N 15 112.965 0.004 . 1 . . . . C 114 LEU N . 30675 1 491 . 3 . 3 115 115 HIS H H 1 7.93827 0.001 . 1 . . . . C 115 HIS H . 30675 1 492 . 3 . 3 115 115 HIS N N 15 120.752 0.004 . 1 . . . . C 115 HIS N . 30675 1 493 . 3 . 3 116 116 GLU H H 1 8.36062 0.001 . 1 . . . . C 116 GLU H . 30675 1 494 . 3 . 3 116 116 GLU N N 15 116.453 0.004 . 1 . . . . C 116 GLU N . 30675 1 495 . 3 . 3 117 117 TRP H H 1 6.80977 0.001 . 1 . . . . C 117 TRP H . 30675 1 496 . 3 . 3 117 117 TRP N N 15 122.505 0.004 . 1 . . . . C 117 TRP N . 30675 1 497 . 3 . 3 118 118 LYS H H 1 8.12990 0.001 . 1 . . . . C 118 LYS H . 30675 1 498 . 3 . 3 118 118 LYS N N 15 129.633 0.004 . 1 . . . . C 118 LYS N . 30675 1 499 . 3 . 3 119 119 HIS H H 1 9.22402 0.001 . 1 . . . . C 119 HIS H . 30675 1 500 . 3 . 3 119 119 HIS N N 15 129.334 0.004 . 1 . . . . C 119 HIS N . 30675 1 501 . 3 . 3 121 121 GLN H H 1 7.93899 0.001 . 1 . . . . C 121 GLN H . 30675 1 502 . 3 . 3 121 121 GLN N N 15 126.542 0.004 . 1 . . . . C 121 GLN N . 30675 1 503 . 3 . 3 122 122 SER H H 1 7.78954 0.001 . 1 . . . . C 122 SER H . 30675 1 504 . 3 . 3 122 122 SER N N 15 117.296 0.004 . 1 . . . . C 122 SER N . 30675 1 505 . 3 . 3 123 123 ASP H H 1 8.39794 0.001 . 1 . . . . C 123 ASP H . 30675 1 506 . 3 . 3 123 123 ASP N N 15 121.434 0.004 . 1 . . . . C 123 ASP N . 30675 1 507 . 3 . 3 124 124 LEU H H 1 8.37670 0.001 . 1 . . . . C 124 LEU H . 30675 1 508 . 3 . 3 124 124 LEU N N 15 119.896 0.004 . 1 . . . . C 124 LEU N . 30675 1 509 . 3 . 3 125 125 LEU H H 1 8.09497 0.001 . 1 . . . . C 125 LEU H . 30675 1 510 . 3 . 3 125 125 LEU N N 15 119.236 0.004 . 1 . . . . C 125 LEU N . 30675 1 511 . 3 . 3 126 126 GLY H H 1 8.88051 0.001 . 1 . . . . C 126 GLY H . 30675 1 512 . 3 . 3 126 126 GLY N N 15 110.585 0.004 . 1 . . . . C 126 GLY N . 30675 1 513 . 3 . 3 127 127 LEU H H 1 7.97415 0.001 . 1 . . . . C 127 LEU H . 30675 1 514 . 3 . 3 127 127 LEU N N 15 123.742 0.004 . 1 . . . . C 127 LEU N . 30675 1 515 . 3 . 3 128 128 ILE H H 1 8.18568 0.001 . 1 . . . . C 128 ILE H . 30675 1 516 . 3 . 3 128 128 ILE N N 15 120.315 0.004 . 1 . . . . C 128 ILE N . 30675 1 517 . 3 . 3 129 129 GLN H H 1 7.85227 0.001 . 1 . . . . C 129 GLN H . 30675 1 518 . 3 . 3 129 129 GLN N N 15 117.876 0.004 . 1 . . . . C 129 GLN N . 30675 1 519 . 3 . 3 130 130 VAL H H 1 7.46559 0.001 . 1 . . . . C 130 VAL H . 30675 1 520 . 3 . 3 130 130 VAL N N 15 119.642 0.004 . 1 . . . . C 130 VAL N . 30675 1 521 . 3 . 3 131 131 MET H H 1 8.12385 0.001 . 1 . . . . C 131 MET H . 30675 1 522 . 3 . 3 131 131 MET N N 15 120.958 0.004 . 1 . . . . C 131 MET N . 30675 1 523 . 3 . 3 132 132 ILE H H 1 8.08060 0.001 . 1 . . . . C 132 ILE H . 30675 1 524 . 3 . 3 132 132 ILE N N 15 118.774 0.004 . 1 . . . . C 132 ILE N . 30675 1 525 . 3 . 3 133 133 VAL H H 1 7.32258 0.001 . 1 . . . . C 133 VAL H . 30675 1 526 . 3 . 3 133 133 VAL N N 15 120.915 0.004 . 1 . . . . C 133 VAL N . 30675 1 527 . 3 . 3 134 134 VAL H H 1 8.53343 0.001 . 1 . . . . C 134 VAL H . 30675 1 528 . 3 . 3 134 134 VAL N N 15 120.880 0.004 . 1 . . . . C 134 VAL N . 30675 1 529 . 3 . 3 135 135 PHE H H 1 8.93811 0.001 . 1 . . . . C 135 PHE H . 30675 1 530 . 3 . 3 135 135 PHE N N 15 120.154 0.004 . 1 . . . . C 135 PHE N . 30675 1 531 . 3 . 3 136 136 GLY H H 1 7.74729 0.001 . 1 . . . . C 136 GLY H . 30675 1 532 . 3 . 3 136 136 GLY N N 15 107.150 0.004 . 1 . . . . C 136 GLY N . 30675 1 533 . 3 . 3 137 137 ASP H H 1 7.31674 0.001 . 1 . . . . C 137 ASP H . 30675 1 534 . 3 . 3 137 137 ASP N N 15 119.633 0.004 . 1 . . . . C 137 ASP N . 30675 1 535 . 3 . 3 138 138 GLU H H 1 7.73995 0.001 . 1 . . . . C 138 GLU H . 30675 1 536 . 3 . 3 138 138 GLU N N 15 118.841 0.004 . 1 . . . . C 138 GLU N . 30675 1 537 . 3 . 3 141 141 VAL H H 1 6.67087 0.001 . 1 . . . . C 141 VAL H . 30675 1 538 . 3 . 3 141 141 VAL N N 15 110.008 0.004 . 1 . . . . C 141 VAL N . 30675 1 539 . 3 . 3 142 142 PHE H H 1 8.54150 0.001 . 1 . . . . C 142 PHE H . 30675 1 540 . 3 . 3 142 142 PHE N N 15 119.374 0.004 . 1 . . . . C 142 PHE N . 30675 1 541 . 3 . 3 143 143 SER H H 1 8.41646 0.001 . 1 . . . . C 143 SER H . 30675 1 542 . 3 . 3 143 143 SER N N 15 118.462 0.004 . 1 . . . . C 143 SER N . 30675 1 stop_ save_