data_31121 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31121 _Entry.Title ; EmrE structure in the TPP-bound state (WT/E14Q heterodimer) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-20 _Entry.Accession_date 2023-10-20 _Entry.Last_release_date 2023-11-04 _Entry.Original_release_date 2023-11-04 _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 NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Li J. . . . 31121 2 A. 'Sae Her' A. . . . 31121 3 A. Besch A. . . . 31121 4 B. Ramirez B. . . . 31121 5 M. Crames M. . . . 31121 6 J. Banigan J. R. . . 31121 7 C. Mueller C. . . . 31121 8 W. Marsiglia W. M. . . 31121 9 Y. Zhang Y. . . . 31121 10 N. Traaseth N. J. . . 31121 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MEMBRANE PROTEIN' . 31121 'Multidrug transporter' . 31121 'efflux pump' . 31121 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 31121 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 900 31121 '15N chemical shifts' 363 31121 '1H chemical shifts' 191 31121 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 . . 2024-05-23 . original BMRB . 31121 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8UOZ 'BMRB Entry Tracking System' 31121 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31121 _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 ; Molecular Basis of Drug Recognition by EmrE ; _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 J. Li J. . . . 31121 1 2 A. 'Sae Her' A. . . . 31121 1 3 A. Besch A. . . . 31121 1 4 B. Ramirez B. . . . 31121 1 5 M. Crames M. . . . 31121 1 6 J. Banigan J. R. . . 31121 1 7 C. Mueller C. . . . 31121 1 8 W. Marsiglia W. M. . . 31121 1 9 Y. Zhang Y. . . . 31121 1 10 N. Traaseth N. J. . . 31121 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31121 _Assembly.ID 1 _Assembly.Name 'SMR family multidrug efflux protein EmrE' _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 unit_1 1 $entity_1 A A yes . . . . . . 31121 1 2 unit_2 2 $entity_2 B B yes . . . . . . 31121 1 3 unit_3 3 $entity_P4P C A no . . . . . . 31121 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31121 _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 ; MNPYIYLGGAILAEVIGTTL MKFSEGFTRLWPSVGTIICY CASFWLLAQTLAYIPTGIAY AIWSGVGIVLISLLSWGFFG QRLDLPAIIGMMLICAGVLI INLLSRSTPH ; _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11963.278 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 31121 1 2 . ASN . 31121 1 3 . PRO . 31121 1 4 . TYR . 31121 1 5 . ILE . 31121 1 6 . TYR . 31121 1 7 . LEU . 31121 1 8 . GLY . 31121 1 9 . GLY . 31121 1 10 . ALA . 31121 1 11 . ILE . 31121 1 12 . LEU . 31121 1 13 . ALA . 31121 1 14 . GLU . 31121 1 15 . VAL . 31121 1 16 . ILE . 31121 1 17 . GLY . 31121 1 18 . THR . 31121 1 19 . THR . 31121 1 20 . LEU . 31121 1 21 . MET . 31121 1 22 . LYS . 31121 1 23 . PHE . 31121 1 24 . SER . 31121 1 25 . GLU . 31121 1 26 . GLY . 31121 1 27 . PHE . 31121 1 28 . THR . 31121 1 29 . ARG . 31121 1 30 . LEU . 31121 1 31 . TRP . 31121 1 32 . PRO . 31121 1 33 . SER . 31121 1 34 . VAL . 31121 1 35 . GLY . 31121 1 36 . THR . 31121 1 37 . ILE . 31121 1 38 . ILE . 31121 1 39 . CYS . 31121 1 40 . TYR . 31121 1 41 . CYS . 31121 1 42 . ALA . 31121 1 43 . SER . 31121 1 44 . PHE . 31121 1 45 . TRP . 31121 1 46 . LEU . 31121 1 47 . LEU . 31121 1 48 . ALA . 31121 1 49 . GLN . 31121 1 50 . THR . 31121 1 51 . LEU . 31121 1 52 . ALA . 31121 1 53 . TYR . 31121 1 54 . ILE . 31121 1 55 . PRO . 31121 1 56 . THR . 31121 1 57 . GLY . 31121 1 58 . ILE . 31121 1 59 . ALA . 31121 1 60 . TYR . 31121 1 61 . ALA . 31121 1 62 . ILE . 31121 1 63 . TRP . 31121 1 64 . SER . 31121 1 65 . GLY . 31121 1 66 . VAL . 31121 1 67 . GLY . 31121 1 68 . ILE . 31121 1 69 . VAL . 31121 1 70 . LEU . 31121 1 71 . ILE . 31121 1 72 . SER . 31121 1 73 . LEU . 31121 1 74 . LEU . 31121 1 75 . SER . 31121 1 76 . TRP . 31121 1 77 . GLY . 31121 1 78 . PHE . 31121 1 79 . PHE . 31121 1 80 . GLY . 31121 1 81 . GLN . 31121 1 82 . ARG . 31121 1 83 . LEU . 31121 1 84 . ASP . 31121 1 85 . LEU . 31121 1 86 . PRO . 31121 1 87 . ALA . 31121 1 88 . ILE . 31121 1 89 . ILE . 31121 1 90 . GLY . 31121 1 91 . MET . 31121 1 92 . MET . 31121 1 93 . LEU . 31121 1 94 . ILE . 31121 1 95 . CYS . 31121 1 96 . ALA . 31121 1 97 . GLY . 31121 1 98 . VAL . 31121 1 99 . LEU . 31121 1 100 . ILE . 31121 1 101 . ILE . 31121 1 102 . ASN . 31121 1 103 . LEU . 31121 1 104 . LEU . 31121 1 105 . SER . 31121 1 106 . ARG . 31121 1 107 . SER . 31121 1 108 . THR . 31121 1 109 . PRO . 31121 1 110 . HIS . 31121 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 31121 1 . ASN 2 2 31121 1 . PRO 3 3 31121 1 . TYR 4 4 31121 1 . ILE 5 5 31121 1 . TYR 6 6 31121 1 . LEU 7 7 31121 1 . GLY 8 8 31121 1 . GLY 9 9 31121 1 . ALA 10 10 31121 1 . ILE 11 11 31121 1 . LEU 12 12 31121 1 . ALA 13 13 31121 1 . GLU 14 14 31121 1 . VAL 15 15 31121 1 . ILE 16 16 31121 1 . GLY 17 17 31121 1 . THR 18 18 31121 1 . THR 19 19 31121 1 . LEU 20 20 31121 1 . MET 21 21 31121 1 . LYS 22 22 31121 1 . PHE 23 23 31121 1 . SER 24 24 31121 1 . GLU 25 25 31121 1 . GLY 26 26 31121 1 . PHE 27 27 31121 1 . THR 28 28 31121 1 . ARG 29 29 31121 1 . LEU 30 30 31121 1 . TRP 31 31 31121 1 . PRO 32 32 31121 1 . SER 33 33 31121 1 . VAL 34 34 31121 1 . GLY 35 35 31121 1 . THR 36 36 31121 1 . ILE 37 37 31121 1 . ILE 38 38 31121 1 . CYS 39 39 31121 1 . TYR 40 40 31121 1 . CYS 41 41 31121 1 . ALA 42 42 31121 1 . SER 43 43 31121 1 . PHE 44 44 31121 1 . TRP 45 45 31121 1 . LEU 46 46 31121 1 . LEU 47 47 31121 1 . ALA 48 48 31121 1 . GLN 49 49 31121 1 . THR 50 50 31121 1 . LEU 51 51 31121 1 . ALA 52 52 31121 1 . TYR 53 53 31121 1 . ILE 54 54 31121 1 . PRO 55 55 31121 1 . THR 56 56 31121 1 . GLY 57 57 31121 1 . ILE 58 58 31121 1 . ALA 59 59 31121 1 . TYR 60 60 31121 1 . ALA 61 61 31121 1 . ILE 62 62 31121 1 . TRP 63 63 31121 1 . SER 64 64 31121 1 . GLY 65 65 31121 1 . VAL 66 66 31121 1 . GLY 67 67 31121 1 . ILE 68 68 31121 1 . VAL 69 69 31121 1 . LEU 70 70 31121 1 . ILE 71 71 31121 1 . SER 72 72 31121 1 . LEU 73 73 31121 1 . LEU 74 74 31121 1 . SER 75 75 31121 1 . TRP 76 76 31121 1 . GLY 77 77 31121 1 . PHE 78 78 31121 1 . PHE 79 79 31121 1 . GLY 80 80 31121 1 . GLN 81 81 31121 1 . ARG 82 82 31121 1 . LEU 83 83 31121 1 . ASP 84 84 31121 1 . LEU 85 85 31121 1 . PRO 86 86 31121 1 . ALA 87 87 31121 1 . ILE 88 88 31121 1 . ILE 89 89 31121 1 . GLY 90 90 31121 1 . MET 91 91 31121 1 . MET 92 92 31121 1 . LEU 93 93 31121 1 . ILE 94 94 31121 1 . CYS 95 95 31121 1 . ALA 96 96 31121 1 . GLY 97 97 31121 1 . VAL 98 98 31121 1 . LEU 99 99 31121 1 . ILE 100 100 31121 1 . ILE 101 101 31121 1 . ASN 102 102 31121 1 . LEU 103 103 31121 1 . LEU 104 104 31121 1 . SER 105 105 31121 1 . ARG 106 106 31121 1 . SER 107 107 31121 1 . THR 108 108 31121 1 . PRO 109 109 31121 1 . HIS 110 110 31121 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 31121 _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 ; MNPYIYLGGAILAQVIGTTL MKFSEGFTRLWPSVGTIICY CASFWLLAQTLAYIPTGIAY AIWSGVGIVLISLLSWGFFG QRLDLPAIIGMMLICAGVLI INLLSRSTPH ; _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation E14Q _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11962.293 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 31121 2 2 . ASN . 31121 2 3 . PRO . 31121 2 4 . TYR . 31121 2 5 . ILE . 31121 2 6 . TYR . 31121 2 7 . LEU . 31121 2 8 . GLY . 31121 2 9 . GLY . 31121 2 10 . ALA . 31121 2 11 . ILE . 31121 2 12 . LEU . 31121 2 13 . ALA . 31121 2 14 . GLN . 31121 2 15 . VAL . 31121 2 16 . ILE . 31121 2 17 . GLY . 31121 2 18 . THR . 31121 2 19 . THR . 31121 2 20 . LEU . 31121 2 21 . MET . 31121 2 22 . LYS . 31121 2 23 . PHE . 31121 2 24 . SER . 31121 2 25 . GLU . 31121 2 26 . GLY . 31121 2 27 . PHE . 31121 2 28 . THR . 31121 2 29 . ARG . 31121 2 30 . LEU . 31121 2 31 . TRP . 31121 2 32 . PRO . 31121 2 33 . SER . 31121 2 34 . VAL . 31121 2 35 . GLY . 31121 2 36 . THR . 31121 2 37 . ILE . 31121 2 38 . ILE . 31121 2 39 . CYS . 31121 2 40 . TYR . 31121 2 41 . CYS . 31121 2 42 . ALA . 31121 2 43 . SER . 31121 2 44 . PHE . 31121 2 45 . TRP . 31121 2 46 . LEU . 31121 2 47 . LEU . 31121 2 48 . ALA . 31121 2 49 . GLN . 31121 2 50 . THR . 31121 2 51 . LEU . 31121 2 52 . ALA . 31121 2 53 . TYR . 31121 2 54 . ILE . 31121 2 55 . PRO . 31121 2 56 . THR . 31121 2 57 . GLY . 31121 2 58 . ILE . 31121 2 59 . ALA . 31121 2 60 . TYR . 31121 2 61 . ALA . 31121 2 62 . ILE . 31121 2 63 . TRP . 31121 2 64 . SER . 31121 2 65 . GLY . 31121 2 66 . VAL . 31121 2 67 . GLY . 31121 2 68 . ILE . 31121 2 69 . VAL . 31121 2 70 . LEU . 31121 2 71 . ILE . 31121 2 72 . SER . 31121 2 73 . LEU . 31121 2 74 . LEU . 31121 2 75 . SER . 31121 2 76 . TRP . 31121 2 77 . GLY . 31121 2 78 . PHE . 31121 2 79 . PHE . 31121 2 80 . GLY . 31121 2 81 . GLN . 31121 2 82 . ARG . 31121 2 83 . LEU . 31121 2 84 . ASP . 31121 2 85 . LEU . 31121 2 86 . PRO . 31121 2 87 . ALA . 31121 2 88 . ILE . 31121 2 89 . ILE . 31121 2 90 . GLY . 31121 2 91 . MET . 31121 2 92 . MET . 31121 2 93 . LEU . 31121 2 94 . ILE . 31121 2 95 . CYS . 31121 2 96 . ALA . 31121 2 97 . GLY . 31121 2 98 . VAL . 31121 2 99 . LEU . 31121 2 100 . ILE . 31121 2 101 . ILE . 31121 2 102 . ASN . 31121 2 103 . LEU . 31121 2 104 . LEU . 31121 2 105 . SER . 31121 2 106 . ARG . 31121 2 107 . SER . 31121 2 108 . THR . 31121 2 109 . PRO . 31121 2 110 . HIS . 31121 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 31121 2 . ASN 2 2 31121 2 . PRO 3 3 31121 2 . TYR 4 4 31121 2 . ILE 5 5 31121 2 . TYR 6 6 31121 2 . LEU 7 7 31121 2 . GLY 8 8 31121 2 . GLY 9 9 31121 2 . ALA 10 10 31121 2 . ILE 11 11 31121 2 . LEU 12 12 31121 2 . ALA 13 13 31121 2 . GLN 14 14 31121 2 . VAL 15 15 31121 2 . ILE 16 16 31121 2 . GLY 17 17 31121 2 . THR 18 18 31121 2 . THR 19 19 31121 2 . LEU 20 20 31121 2 . MET 21 21 31121 2 . LYS 22 22 31121 2 . PHE 23 23 31121 2 . SER 24 24 31121 2 . GLU 25 25 31121 2 . GLY 26 26 31121 2 . PHE 27 27 31121 2 . THR 28 28 31121 2 . ARG 29 29 31121 2 . LEU 30 30 31121 2 . TRP 31 31 31121 2 . PRO 32 32 31121 2 . SER 33 33 31121 2 . VAL 34 34 31121 2 . GLY 35 35 31121 2 . THR 36 36 31121 2 . ILE 37 37 31121 2 . ILE 38 38 31121 2 . CYS 39 39 31121 2 . TYR 40 40 31121 2 . CYS 41 41 31121 2 . ALA 42 42 31121 2 . SER 43 43 31121 2 . PHE 44 44 31121 2 . TRP 45 45 31121 2 . LEU 46 46 31121 2 . LEU 47 47 31121 2 . ALA 48 48 31121 2 . GLN 49 49 31121 2 . THR 50 50 31121 2 . LEU 51 51 31121 2 . ALA 52 52 31121 2 . TYR 53 53 31121 2 . ILE 54 54 31121 2 . PRO 55 55 31121 2 . THR 56 56 31121 2 . GLY 57 57 31121 2 . ILE 58 58 31121 2 . ALA 59 59 31121 2 . TYR 60 60 31121 2 . ALA 61 61 31121 2 . ILE 62 62 31121 2 . TRP 63 63 31121 2 . SER 64 64 31121 2 . GLY 65 65 31121 2 . VAL 66 66 31121 2 . GLY 67 67 31121 2 . ILE 68 68 31121 2 . VAL 69 69 31121 2 . LEU 70 70 31121 2 . ILE 71 71 31121 2 . SER 72 72 31121 2 . LEU 73 73 31121 2 . LEU 74 74 31121 2 . SER 75 75 31121 2 . TRP 76 76 31121 2 . GLY 77 77 31121 2 . PHE 78 78 31121 2 . PHE 79 79 31121 2 . GLY 80 80 31121 2 . GLN 81 81 31121 2 . ARG 82 82 31121 2 . LEU 83 83 31121 2 . ASP 84 84 31121 2 . LEU 85 85 31121 2 . PRO 86 86 31121 2 . ALA 87 87 31121 2 . ILE 88 88 31121 2 . ILE 89 89 31121 2 . GLY 90 90 31121 2 . MET 91 91 31121 2 . MET 92 92 31121 2 . LEU 93 93 31121 2 . ILE 94 94 31121 2 . CYS 95 95 31121 2 . ALA 96 96 31121 2 . GLY 97 97 31121 2 . VAL 98 98 31121 2 . LEU 99 99 31121 2 . ILE 100 100 31121 2 . ILE 101 101 31121 2 . ASN 102 102 31121 2 . LEU 103 103 31121 2 . LEU 104 104 31121 2 . SER 105 105 31121 2 . ARG 106 106 31121 2 . SER 107 107 31121 2 . THR 108 108 31121 2 . PRO 109 109 31121 2 . HIS 110 110 31121 2 stop_ save_ save_entity_P4P _Entity.Sf_category entity _Entity.Sf_framecode entity_P4P _Entity.Entry_ID 31121 _Entity.ID 3 _Entity.BMRB_code P4P _Entity.Name entity_P4P _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID P4P _Entity.Nonpolymer_comp_label $chem_comp_P4P _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 339.389 _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 TETRAPHENYLPHOSPHONIUM BMRB 31121 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID TETRAPHENYLPHOSPHONIUM BMRB 31121 3 P4P 'Three letter code' 31121 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 1 P4P $chem_comp_P4P 31121 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 31121 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . emrE . 31121 1 2 2 $entity_2 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . emrE . 31121 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 31121 _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' . . 562 Escherichia coli . . . . . . . . . . 31121 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 31121 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_P4P _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_P4P _Chem_comp.Entry_ID 31121 _Chem_comp.ID P4P _Chem_comp.Provenance PDB _Chem_comp.Name TETRAPHENYLPHOSPHONIUM _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code P4P _Chem_comp.PDB_code P4P _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces 119 _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code P4P _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 25 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H20 P' _Chem_comp.Formula_weight 339.389 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2BOW _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 InChI InChI 1.03 31121 P4P USFPINLPPFWTJW-UHFFFAOYSA-N InChIKey InChI 1.03 31121 P4P c1c(cccc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 SMILES ACDLabs 10.04 31121 P4P c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 SMILES CACTVS 3.341 31121 P4P c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 SMILES 'OpenEye OEToolkits' 1.5.0 31121 P4P c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 SMILES_CANONICAL CACTVS 3.341 31121 P4P c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31121 P4P stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID tetraphenylphosphanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31121 P4P tetraphenylphosphonium 'SYSTEMATIC NAME' ACDLabs 10.04 31121 P4P stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P . P . . N 1 . . . 1 N N . . . . -16.445 . 73.074 . 26.211 . 0.000 0.000 0.000 1 . 31121 P4P C1A C1A C1A C1A . C . . N 0 . . . 1 Y N . . . . -16.254 . 74.375 . 25.032 . 1.232 1.287 -0.345 2 . 31121 P4P C2A C2A C2A C2A . C . . N 0 . . . 1 Y N . . . . -16.972 . 75.572 . 25.090 . 2.462 1.252 0.284 3 . 31121 P4P C3A C3A C3A C3A . C . . N 0 . . . 1 Y N . . . . -16.775 . 76.560 . 24.123 . 3.400 2.233 0.023 4 . 31121 P4P C4A C4A C4A C4A . C . . N 0 . . . 1 Y N . . . . -15.854 . 76.358 . 23.092 . 3.109 3.248 -0.869 5 . 31121 P4P C5A C5A C5A C5A . C . . N 0 . . . 1 Y N . . . . -15.132 . 75.168 . 23.025 . 1.879 3.282 -1.499 6 . 31121 P4P C6A C6A C6A C6A . C . . N 0 . . . 1 Y N . . . . -15.328 . 74.180 . 23.991 . 0.940 2.302 -1.237 7 . 31121 P4P C1C C1C C1C C1C . C . . N 0 . . . 1 Y N . . . . -15.260 . 73.254 . 27.521 . -1.235 -0.026 -1.329 8 . 31121 P4P C6C C6C C6C C6C . C . . N 0 . . . 1 Y N . . . . -13.935 . 73.551 . 27.178 . -1.153 -0.976 -2.329 9 . 31121 P4P C5C C5C C5C C5C . C . . N 0 . . . 1 Y N . . . . -12.955 . 73.699 . 28.172 . -2.094 -0.996 -3.342 10 . 31121 P4P C4C C4C C4C C4C . C . . N 0 . . . 1 Y N . . . . -13.296 . 73.541 . 29.507 . -3.117 -0.066 -3.353 11 . 31121 P4P C3C C3C C3C C3C . C . . N 0 . . . 1 Y N . . . . -14.611 . 73.239 . 29.861 . -3.199 0.884 -2.352 12 . 31121 P4P C2C C2C C2C C2C . C . . N 0 . . . 1 Y N . . . . -15.589 . 73.095 . 28.866 . -2.260 0.901 -1.337 13 . 31121 P4P C1D C1D C1D C1D . C . . N 0 . . . 1 Y N . . . . -16.209 . 71.507 . 25.315 . 0.822 -1.614 0.094 14 . 31121 P4P C6D C6D C6D C6D . C . . N 0 . . . 1 Y N . . . . -16.781 . 71.408 . 24.039 . 0.306 -2.606 0.907 15 . 31121 P4P C5D C5D C5D C5D . C . . N 0 . . . 1 Y N . . . . -16.643 . 70.240 . 23.287 . 0.933 -3.836 0.978 16 . 31121 P4P C4D C4D C4D C4D . C . . N 0 . . . 1 Y N . . . . -15.939 . 69.157 . 23.810 . 2.074 -4.075 0.236 17 . 31121 P4P C3D C3D C3D C3D . C . . N 0 . . . 1 Y N . . . . -15.373 . 69.232 . 25.084 . 2.589 -3.084 -0.578 18 . 31121 P4P C2D C2D C2D C2D . C . . N 0 . . . 1 Y N . . . . -15.512 . 70.407 . 25.835 . 1.960 -1.855 -0.653 19 . 31121 P4P C6B C6B C6B C6B . C . . N 0 . . . 1 Y N . . . . -18.870 . 71.954 . 26.641 . -0.174 1.117 2.536 20 . 31121 P4P C5B C5B C5B C5B . C . . N 0 . . . 1 Y N . . . . -20.142 . 71.831 . 27.199 . -0.799 1.390 3.738 21 . 31121 P4P C4B C4B C4B C4B . C . . N 0 . . . 1 Y N . . . . -20.589 . 72.785 . 28.104 . -2.066 0.895 3.987 22 . 31121 P4P C3B C3B C3B C3B . C . . N 0 . . . 1 Y N . . . . -19.766 . 73.868 . 28.451 . -2.708 0.129 3.032 23 . 31121 P4P C2B C2B C2B C2B . C . . N 0 . . . 1 Y N . . . . -18.483 . 73.988 . 27.885 . -2.084 -0.141 1.828 24 . 31121 P4P C1B C1B C1B C1B . C . . N 0 . . . 1 Y N . . . . -18.032 . 73.032 . 26.975 . -0.818 0.355 1.579 25 . 31121 P4P H2A H2A H2A H2A . H . . N 0 . . . 1 N N . . . . -17.698 . 75.737 . 25.903 . 2.690 0.459 0.982 26 . 31121 P4P H3A H3A H3A H3A . H . . N 0 . . . 1 N N . . . . -17.347 . 77.501 . 24.173 . 4.362 2.206 0.515 27 . 31121 P4P H4A H4A H4A H4A . H . . N 0 . . . 1 N N . . . . -15.696 . 77.139 . 22.329 . 3.843 4.012 -1.077 28 . 31121 P4P H5A H5A H5A H5A . H . . N 0 . . . 1 N N . . . . -14.407 . 75.008 . 22.209 . 1.651 4.076 -2.195 29 . 31121 P4P H6A H6A H6A H6A . H . . N 0 . . . 1 N N . . . . -14.749 . 73.242 . 23.931 . -0.021 2.329 -1.728 30 . 31121 P4P H6C H6C H6C H6C . H . . N 0 . . . 1 N N . . . . -13.661 . 73.669 . 26.116 . -0.354 -1.703 -2.321 31 . 31121 P4P H5C H5C H5C H5C . H . . N 0 . . . 1 N N . . . . -11.912 . 73.940 . 27.903 . -2.030 -1.738 -4.124 32 . 31121 P4P H4C H4C H4C H4C . H . . N 0 . . . 1 N N . . . . -12.523 . 73.655 . 30.285 . -3.852 -0.081 -4.145 33 . 31121 P4P H3C H3C H3C H3C . H . . N 0 . . . 1 N N . . . . -14.876 . 73.114 . 30.924 . -3.998 1.610 -2.361 34 . 31121 P4P H2C H2C H2C H2C . H . . N 0 . . . 1 N N . . . . -16.628 . 72.854 . 29.144 . -2.324 1.643 -0.555 35 . 31121 P4P H6D H6D H6D H6D . H . . N 0 . . . 1 N N . . . . -17.346 . 72.258 . 23.622 . -0.585 -2.419 1.487 36 . 31121 P4P H5D H5D H5D H5D . H . . N 0 . . . 1 N N . . . . -17.089 . 70.172 . 22.280 . 0.530 -4.611 1.614 37 . 31121 P4P H4D H4D H4D H4D . H . . N 0 . . . 1 N N . . . . -15.829 . 68.236 . 23.212 . 2.564 -5.036 0.292 38 . 31121 P4P H3D H3D H3D H3D . H . . N 0 . . . 1 N N . . . . -14.820 . 68.369 . 25.493 . 3.481 -3.270 -1.158 39 . 31121 P4P H2D H2D H2D H2D . H . . N 0 . . . 1 N N . . . . -15.069 . 70.466 . 26.843 . 2.363 -1.080 -1.289 40 . 31121 P4P H6B H6B H6B H6B . H . . N 0 . . . 1 N N . . . . -18.522 . 71.189 . 25.926 . 0.815 1.504 2.342 41 . 31121 P4P H5B H5B H5B H5B . H . . N 0 . . . 1 N N . . . . -20.791 . 70.982 . 26.925 . -0.298 1.989 4.484 42 . 31121 P4P H4B H4B H4B H4B . H . . N 0 . . . 1 N N . . . . -21.594 . 72.682 . 28.545 . -2.553 1.107 4.927 43 . 31121 P4P H3B H3B H3B H3B . H . . N 0 . . . 1 N N . . . . -20.127 . 74.624 . 29.168 . -3.697 -0.258 3.226 44 . 31121 P4P H2B H2B H2B H2B . H . . N 0 . . . 1 N N . . . . -17.828 . 74.833 . 28.155 . -2.586 -0.740 1.083 45 . 31121 P4P stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P C1A N N 1 . 31121 P4P 2 . SING P C1C N N 2 . 31121 P4P 3 . SING P C1D N N 3 . 31121 P4P 4 . SING P C1B N N 4 . 31121 P4P 5 . SING C1A C2A Y N 5 . 31121 P4P 6 . DOUB C1A C6A Y N 6 . 31121 P4P 7 . DOUB C2A C3A Y N 7 . 31121 P4P 8 . SING C2A H2A N N 8 . 31121 P4P 9 . SING C3A C4A Y N 9 . 31121 P4P 10 . SING C3A H3A N N 10 . 31121 P4P 11 . DOUB C4A C5A Y N 11 . 31121 P4P 12 . SING C4A H4A N N 12 . 31121 P4P 13 . SING C5A C6A Y N 13 . 31121 P4P 14 . SING C5A H5A N N 14 . 31121 P4P 15 . SING C6A H6A N N 15 . 31121 P4P 16 . DOUB C1C C6C Y N 16 . 31121 P4P 17 . SING C1C C2C Y N 17 . 31121 P4P 18 . SING C6C C5C Y N 18 . 31121 P4P 19 . SING C6C H6C N N 19 . 31121 P4P 20 . DOUB C5C C4C Y N 20 . 31121 P4P 21 . SING C5C H5C N N 21 . 31121 P4P 22 . SING C4C C3C Y N 22 . 31121 P4P 23 . SING C4C H4C N N 23 . 31121 P4P 24 . DOUB C3C C2C Y N 24 . 31121 P4P 25 . SING C3C H3C N N 25 . 31121 P4P 26 . SING C2C H2C N N 26 . 31121 P4P 27 . DOUB C1D C6D Y N 27 . 31121 P4P 28 . SING C1D C2D Y N 28 . 31121 P4P 29 . SING C6D C5D Y N 29 . 31121 P4P 30 . SING C6D H6D N N 30 . 31121 P4P 31 . DOUB C5D C4D Y N 31 . 31121 P4P 32 . SING C5D H5D N N 32 . 31121 P4P 33 . SING C4D C3D Y N 33 . 31121 P4P 34 . SING C4D H4D N N 34 . 31121 P4P 35 . DOUB C3D C2D Y N 35 . 31121 P4P 36 . SING C3D H3D N N 36 . 31121 P4P 37 . SING C2D H2D N N 37 . 31121 P4P 38 . DOUB C6B C5B Y N 38 . 31121 P4P 39 . SING C6B C1B Y N 39 . 31121 P4P 40 . SING C6B H6B N N 40 . 31121 P4P 41 . SING C5B C4B Y N 41 . 31121 P4P 42 . SING C5B H5B N N 42 . 31121 P4P 43 . DOUB C4B C3B Y N 43 . 31121 P4P 44 . SING C4B H4B N N 44 . 31121 P4P 45 . SING C3B C2B Y N 45 . 31121 P4P 46 . SING C3B H3B N N 46 . 31121 P4P 47 . DOUB C2B C1B Y N 47 . 31121 P4P 48 . SING C2B H2B N N 48 . 31121 P4P stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31121 _Sample.ID 1 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.5 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.8 mM [U-2H] EmrE(E14Q), 37.2 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 112.7 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 10.4 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE '[U-15N; U-2H; 13CH3-ILV]' . . 1 $entity_1 . . 0.5 . . mM . . . . 31121 1 2 EmrE(E14Q) [U-2H] . . 2 $entity_2 . . 0.8 . . mM . . . . 31121 1 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 37.2 . . mM . . . . 31121 1 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 112.7 . . mM . . . . 31121 1 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 1 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 1 7 TPP 'natural abundance' . . . . . . 10.4 . . mM . . . . 31121 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31121 _Sample.ID 2 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.4 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.7 mM [U-2H] EmrE(E14Q), 30.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 93.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 8.8 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE '[U-15N; U-2H; 13CH3-ILV]' . . 1 $entity_1 . . 0.4 . . mM . . . . 31121 2 2 EmrE(E14Q) [U-2H] . . 2 $entity_2 . . 0.7 . . mM . . . . 31121 2 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 30.8 . . mM . . . . 31121 2 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 93.2 . . mM . . . . 31121 2 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 2 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 2 7 TPP 'natural abundance' . . . . . . 8.8 . . mM . . . . 31121 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31121 _Sample.ID 3 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.76 mM U-15N, U-2H, 13CH3-ILV EmrE, 1.24 mM [U-2H] EmrE(E14Q), 63.7 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 198.5 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 16 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE '[U-15N; U-2H; 13CH3-ILV]' . . 1 $entity_1 . . 0.76 . . mM . . . . 31121 3 2 EmrE(E14Q) [U-2H] . . 2 $entity_2 . . 1.24 . . mM . . . . 31121 3 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 63.7 . . mM . . . . 31121 3 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 198.5 . . mM . . . . 31121 3 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 3 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 3 7 TPP 'natural abundance' . . . . . . 16 . . mM . . . . 31121 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 31121 _Sample.ID 4 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.6 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.4 mM [U-2H] EmrE(E14Q), 25.7 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 78.0 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 8.0 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE '[U-15N; U-2H; 13CH3-ILV]' . . 1 $entity_1 . . 0.6 . . mM . . . . 31121 4 2 EmrE(E14Q) [U-2H] . . 2 $entity_2 . . 0.4 . . mM . . . . 31121 4 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 25.7 . . mM . . . . 31121 4 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 78.0 . . mM . . . . 31121 4 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 4 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 4 7 TPP 'natural abundance' . . . . . . 8.0 . . mM . . . . 31121 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 31121 _Sample.ID 5 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.5 mM [U-2H] EmrE, 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 20 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 60.7 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE [U-2H] . . 1 $entity_1 . . 0.5 . . mM . . . . 31121 5 2 EmrE(E14Q) '[U-15N; U-2H; 13CH3-ILV]' . . 2 $entity_2 . . 0.3 . . mM . . . . 31121 5 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 20 . . mM . . . . 31121 5 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 60.7 . . mM . . . . 31121 5 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 5 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 5 7 TPP 'natural abundance' . . . . . . 6.4 . . mM . . . . 31121 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 31121 _Sample.ID 6 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.5 mM [U-2H] EmrE, 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 28.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 90.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE [U-2H] . . 1 $entity_1 . . 0.5 . . mM . . . . 31121 6 2 EmrE(E14Q) '[U-15N; U-2H; 13CH3-ILV]' . . 2 $entity_2 . . 0.3 . . mM . . . . 31121 6 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 28.8 . . mM . . . . 31121 6 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 90.2 . . mM . . . . 31121 6 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 6 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 6 7 TPP 'natural abundance' . . . . . . 6.4 . . mM . . . . 31121 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 31121 _Sample.ID 7 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.7 mM [U-2H] EmrE, 0.45 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 34.9 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 9.2 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE [U-2H] . . 1 $entity_1 . . 0.7 . . mM . . . . 31121 7 2 EmrE(E14Q) '[U-15N; U-2H; 13CH3-ILV]' . . 2 $entity_2 . . 0.45 . . mM . . . . 31121 7 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 34.9 . . mM . . . . 31121 7 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 108.2 . . mM . . . . 31121 7 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 7 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 7 7 TPP 'natural abundance' . . . . . . 9.2 . . mM . . . . 31121 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 31121 _Sample.ID 8 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.5 mM [U-2H] EmrE, 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 22.2 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 67.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE [U-2H] . . 1 $entity_1 . . 0.5 . . mM . . . . 31121 8 2 EmrE(E14Q) '[U-15N; U-2H; 13CH3-ILV]' . . 2 $entity_2 . . 0.3 . . mM . . . . 31121 8 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 22.2 . . mM . . . . 31121 8 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 67.2 . . mM . . . . 31121 8 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 8 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 8 7 TPP 'natural abundance' . . . . . . 6.4 . . mM . . . . 31121 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 31121 _Sample.ID 9 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.83 mM [U-2H] EmrE, 0.51 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 55.0 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 171.1 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 10.72 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE [U-2H] . . 1 $entity_1 . . 0.83 . . mM . . . . 31121 9 2 EmrE(E14Q) '[U-15N; U-2H; 13CH3-ILV]' . . 2 $entity_2 . . 0.51 . . mM . . . . 31121 9 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 55.0 . . mM . . . . 31121 9 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 171.1 . . mM . . . . 31121 9 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 9 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 9 7 TPP 'natural abundance' . . . . . . 10.72 . . mM . . . . 31121 9 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 31121 _Sample.ID 10 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.72 mM [U-2H] EmrE, 0.43 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 34.9 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 9.2 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE [U-2H] . . 1 $entity_1 . . 0.72 . . mM . . . . 31121 10 2 EmrE(E14Q) '[U-15N; U-2H; 13CH3-ILV]' . . 2 $entity_2 . . 0.43 . . mM . . . . 31121 10 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 34.9 . . mM . . . . 31121 10 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 108.2 . . mM . . . . 31121 10 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 10 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 10 7 TPP 'natural abundance' . . . . . . 9.2 . . mM . . . . 31121 10 stop_ save_ save_sample_11 _Sample.Sf_category sample _Sample.Sf_framecode sample_11 _Sample.Entry_ID 31121 _Sample.ID 11 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.4 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.7 mM [U-2H] EmrE(E14Q), 30.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 93.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 8.8 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE '[U-15N; U-2H; 13CH3-ILV]' . . 1 $entity_1 . . 0.4 . . mM . . . . 31121 11 2 EmrE(E14Q) [U-2H] . . 2 $entity_2 . . 0.7 . . mM . . . . 31121 11 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 30.8 . . mM . . . . 31121 11 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 93.2 . . mM . . . . 31121 11 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 11 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 11 7 TPP 'natural abundance' . . . . . . 8.8 . . mM . . . . 31121 11 stop_ save_ save_sample_12 _Sample.Sf_category sample _Sample.Sf_framecode sample_12 _Sample.Entry_ID 31121 _Sample.ID 12 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.5 mM [U-2H] EmrE(E14Q), 22.2 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 67.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE '[U-15N; U-2H; 13CH3-ILV]' . . 1 $entity_1 . . 0.3 . . mM . . . . 31121 12 2 EmrE(E14Q) [U-2H] . . 2 $entity_2 . . 0.5 . . mM . . . . 31121 12 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 22.2 . . mM . . . . 31121 12 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 67.2 . . mM . . . . 31121 12 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 12 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 12 7 TPP 'natural abundance' . . . . . . 6.4 . . mM . . . . 31121 12 stop_ save_ save_sample_13 _Sample.Sf_category sample _Sample.Sf_framecode sample_13 _Sample.Entry_ID 31121 _Sample.ID 13 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.67 mM U-15N, U-2H, 13CH3-ILV EmrE, 1.2 mM [U-2H] EmrE(E14Q), 55.0 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 194.0 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 14.96 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE '[U-15N; U-2H; 13CH3-ILV]' . . 1 $entity_1 . . 0.67 . . mM . . . . 31121 13 2 EmrE(E14Q) [U-2H] . . 2 $entity_2 . . 1.2 . . mM . . . . 31121 13 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 55.0 . . mM . . . . 31121 13 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 194.0 . . mM . . . . 31121 13 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 13 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 13 7 TPP 'natural abundance' . . . . . . 14.96 . . mM . . . . 31121 13 stop_ save_ save_sample_15 _Sample.Sf_category sample _Sample.Sf_framecode sample_15 _Sample.Entry_ID 31121 _Sample.ID 14 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.5 mM U-15N, U-2H, U-13C EmrE, 0.8 mM [U-2H] EmrE(E14Q), 35.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.3 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 10.4 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE '[U-15N; U-2H; U-13C]' . . 1 $entity_1 . . 0.5 . . mM . . . . 31121 14 2 EmrE(E14Q) [U-2H] . . 2 $entity_2 . . 0.8 . . mM . . . . 31121 14 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 35.8 . . mM . . . . 31121 14 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 108.3 . . mM . . . . 31121 14 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 14 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 14 7 TPP 'natural abundance' . . . . . . 10.4 . . mM . . . . 31121 14 stop_ save_ save_sample_16 _Sample.Sf_category sample _Sample.Sf_framecode sample_16 _Sample.Entry_ID 31121 _Sample.ID 15 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.87 mM U-15N, U-2H, 13CH3-ILV EmrE, 1.57 mM [U-2H] EmrE(E14Q), 72.4 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 225.5 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 19.5 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE '[U-15N; U-2H; 13CH3-ILV]' . . 1 $entity_1 . . 0.87 . . mM . . . . 31121 15 2 EmrE(E14Q) [U-2H] . . 2 $entity_2 . . 1.57 . . mM . . . . 31121 15 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 72.4 . . mM . . . . 31121 15 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 225.5 . . mM . . . . 31121 15 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 15 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 15 7 TPP 'natural abundance' . . . . . . 19.5 . . mM . . . . 31121 15 stop_ save_ save_sample_17 _Sample.Sf_category sample _Sample.Sf_framecode sample_17 _Sample.Entry_ID 31121 _Sample.ID 16 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-2H] EmrE, 0.5 mM U-15N, U-2H, U-13C EmrE(E14Q), 35.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.3 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 10.4 mM TPP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EmrE [U-2H] . . 1 $entity_1 . . 0.8 . . mM . . . . 31121 16 2 EmrE(E14Q) '[U-15N; U-2H; U-13C]' . . 2 $entity_2 . . 0.5 . . mM . . . . 31121 16 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 35.8 . . mM . . . . 31121 16 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 108.3 . . mM . . . . 31121 16 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 16 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 16 7 TPP 'natural abundance' . . . . . . 10.4 . . mM . . . . 31121 16 stop_ save_ save_sample_18 _Sample.Sf_category sample _Sample.Sf_framecode sample_18 _Sample.Entry_ID 31121 _Sample.ID 17 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 10.7 mM U-15N, U-13C EmrE, 16 mM EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 EmrE '[U-15N; U-13C]' . . 1 $entity_1 . . 10.7 . . mM . . . . 31121 17 2 EmrE(E14Q) 'natural abundance' . . 2 $entity_2 . . 16 . . mM . . . . 31121 17 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 17 4 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 17 5 TPP 'natural abundance' . . . . . . 213.6 . . mM . . . . 31121 17 6 1;2-dimyristoyl-sn-glycero-3-phosphocholine 'nature abundance' . . . . . . 491.7 . . mM . . . . 31121 17 stop_ save_ save_sample_19 _Sample.Sf_category sample _Sample.Sf_framecode sample_19 _Sample.Entry_ID 31121 _Sample.ID 18 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 16 mM EmrE, 10.7 mM U-15N, U-13C EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 EmrE 'natural abundance' . . 1 $entity_1 . . 16 . . mM . . . . 31121 18 2 EmrE(E14Q) '[U-15N; U-13C]' . . 2 $entity_2 . . 10.7 . . mM . . . . 31121 18 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 18 4 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 18 5 TPP 'natural abundance' . . . . . . 213.6 . . mM . . . . 31121 18 6 1,2-dimyristoyl-sn-glycero-3-phosphocholine 'nature abundance' . . . . . . 491.7 . . mM . . . . 31121 18 stop_ save_ save_sample_20 _Sample.Sf_category sample _Sample.Sf_framecode sample_20 _Sample.Entry_ID 31121 _Sample.ID 19 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 10.7 mM U-15N, 1,3-13C glycerol EmrE, 16 mM nature abundance EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 EmrE '[U-15N; 1,3-13C glycerol]' . . 1 $entity_1 . . 10.7 . . mM . . . . 31121 19 2 EmrE(E14Q) 'nature abundance' . . 2 $entity_2 . . 16 . . mM . . . . 31121 19 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 19 4 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 19 5 TPP 'natural abundance' . . . . . . 213.6 . . mM . . . . 31121 19 6 1,2-dimyristoyl-sn-glycero-3-phosphocholine 'nature abundance' . . . . . . 491.7 . . mM . . . . 31121 19 stop_ save_ save_sample_21 _Sample.Sf_category sample _Sample.Sf_framecode sample_21 _Sample.Entry_ID 31121 _Sample.ID 20 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 16 mM nature abundance EmrE, 10.7 mM U-15N, 1,3-13C glycerol EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 EmrE 'nature abundance' . . 1 $entity_1 . . 16 . . mM . . . . 31121 20 2 EmrE(E14Q) '[U-15N; 1,3-13C glycerol]' . . 2 $entity_2 . . 10.7 . . mM . . . . 31121 20 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 20 4 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 20 5 TPP 'natural abundance' . . . . . . 213.6 . . mM . . . . 31121 20 6 1,2-dimyristoyl-sn-glycero-3-phosphocholine 'nature abundance' . . . . . . 491.7 . . mM . . . . 31121 20 stop_ save_ save_sample_22 _Sample.Sf_category sample _Sample.Sf_framecode sample_22 _Sample.Entry_ID 31121 _Sample.ID 21 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 10.7 mM U-15N, 2-13C glycerol EmrE, 16 mM nature abundance EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 EmrE '[U-15N; 2-13C glycerol]' . . 1 $entity_1 . . 10.7 . . mM . . . . 31121 21 2 EmrE(E14Q) 'nature abundance' . . 2 $entity_2 . . 16 . . mM . . . . 31121 21 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 21 4 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 21 5 TPP 'natural abundance' . . . . . . 213.6 . . mM . . . . 31121 21 6 1,2-dimyristoyl-sn-glycero-3-phosphocholine 'nature abundance' . . . . . . 491.7 . . mM . . . . 31121 21 stop_ save_ save_sample_23 _Sample.Sf_category sample _Sample.Sf_framecode sample_23 _Sample.Entry_ID 31121 _Sample.ID 22 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 16 mM nature abundance EmrE, 10.7 mM U-15N, 2-13C glycerol EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 EmrE 'nature abundance' . . 1 $entity_1 . . 16 . . mM . . . . 31121 22 2 EmrE(E14Q) '[U-15N; 2-13C glycerol]' . . 2 $entity_2 . . 10.7 . . mM . . . . 31121 22 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 22 4 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 22 5 TPP 'natural abundance' . . . . . . 213.6 . . mM . . . . 31121 22 6 1,2-dimyristoyl-sn-glycero-3-phosphocholine 'nature abundance' . . . . . . 491.7 . . mM . . . . 31121 22 stop_ save_ save_sample_24 _Sample.Sf_category sample _Sample.Sf_framecode sample_24 _Sample.Entry_ID 31121 _Sample.ID 23 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 1.47 mM [U-2H] EmrE, 0.89 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 63.4 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 197.4 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 18.9 mM TPP, 100% H2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 EmrE [U-2H] . . 1 $entity_1 . . 1.47 . . mM . . . . 31121 23 2 EmrE(E14Q) '[U-15N; U-2H; 13CH3-ILV]' . . 2 $entity_2 . . 0.89 . . mM . . . . 31121 23 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 63.4 . . mM . . . . 31121 23 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 197.4 . . mM . . . . 31121 23 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 23 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 23 7 TPP 'natural abundance' . . . . . . 18.9 . . mM . . . . 31121 23 stop_ save_ save_sample_25 _Sample.Sf_category sample _Sample.Sf_framecode sample_25 _Sample.Entry_ID 31121 _Sample.ID 24 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.74 mM U-15N, U-2H, 13CH3-ILV EmrE, 1.45 mM [U-2H] EmrE(E14Q), 57.5 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 178.6 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 18.9 mM TPP, 100% H2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 EmrE '[U-15N; U-2H; 13CH3-ILV]' . . 1 $entity_1 . . 0.74 . . mM . . . . 31121 24 2 EmrE(E14Q) [U-2H] . . 2 $entity_2 . . 1.45 . . mM . . . . 31121 24 3 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine 2H-54 . . . . . . 57.5 . . mM . . . . 31121 24 4 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine 2H-22 . . . . . . 178.6 . . mM . . . . 31121 24 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 24 6 Na2HPO4 'natural abundance' . . . . . . 150 . . mM . . . . 31121 24 7 TPP 'natural abundance' . . . . . . 18.9 . . mM . . . . 31121 24 stop_ save_ save_sample_26 _Sample.Sf_category sample _Sample.Sf_framecode sample_26 _Sample.Entry_ID 31121 _Sample.ID 25 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 2 mM [U-15N]-amino acid EmrE, 321 mM 1,2-di-O-tetradecyl-sn-glycero-3-phosphocholine, 91.6 mM 1,2-dihexanoyl-sn-glycero-3-phosphocholine, 8 mM YbCl3, 20 mM sodium chloride, 80 mM HEPES, 16 mM TPP, 100% H2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 EmrE '[U-15N]-amino acid' . . 1 $entity_1 . . 2 . . mM . . . . 31121 25 2 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 31121 25 3 TPP 'natural abundance' . . . . . . 16 . . mM . . . . 31121 25 4 1,2-di-O-tetradecyl-sn-glycero-3-phosphocholine 'natural abundance' . . . . . . 321 . . mM . . . . 31121 25 5 1,2-dihexanoyl-sn-glycero-3-phosphocholine 'natural abundance' . . . . . . 91.6 . . mM . . . . 31121 25 6 YbCl3 'natural abundance' . . . . . . 8 . . mM . . . . 31121 25 7 HEPES 'natural abundance' . . . . . . 80 . . mM . . . . 31121 25 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 31121 _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' 20 . mM 31121 1 pH 5.6 . pH 31121 1 pressure 1 . atm 31121 1 temperature 310 . K 31121 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 31121 _Sample_condition_list.ID 2 _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' 20 . mM 31121 2 pH 5.6 . pH 31121 2 pressure 1 . atm 31121 2 temperature 273 . K 31121 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 31121 _Sample_condition_list.ID 3 _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' 20 . mM 31121 3 pH 6 . pH 31121 3 pressure 1 . atm 31121 3 temperature 310 . K 31121 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31121 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31121 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31121 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31121 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31121 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31121 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31121 _Software.ID 3 _Software.Type . _Software.Name GROMACS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lindahl, Abraham, Hess, van der Spoel' . . 31121 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31121 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31121 _Software.ID 4 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31121 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31121 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 31121 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Solution NMR (NYU)' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 31121 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Solution NMR (NYSBC)' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 31121 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Solid-state NMR' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'Direct Drive' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31121 _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 III' . 600 . . . 31121 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 700 . . . 31121 1 3 NMR_spectrometer_3 Agilent 'Direct Drive' . 600 . . . 31121 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 31121 _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-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 2 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 4 '2D 1H-15N TROSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 6 '2D 1H-15N TROSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 8 '2D 1H-15N TROSY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 10 '2D 1H-15N TROSY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 12 '2D 1H-15N TROSY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 13 '2D 1H-13C HSQC' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 14 '2D 1H-15N TROSY' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 15 '2D 1H-13C HSQC' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 16 '2D 1H-15N TROSY' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 17 '2D 1H-13C HSQC' no . . . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 18 '2D 1H-15N TROSY' no . . . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 19 '2D 1H-13C HSQC' no . . . . . . . . . . . . 10 $sample_10 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 20 '2D 1H-15N TROSY' no . . . . . . . . . . . . 10 $sample_10 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 21 '2D 1H-13C HSQC' no . . . . . . . . . . . . 11 $sample_11 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 22 '2D 1H-15N TROSY' no . . . . . . . . . . . . 11 $sample_11 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 23 '2D 1H-13C HSQC' no . . . . . . . . . . . . 12 $sample_12 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 24 '2D 1H-15N TROSY' no . . . . . . . . . . . . 12 $sample_12 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 25 '2D 1H-13C HSQC' no . . . . . . . . . . . . 13 $sample_13 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 26 '2D 1H-15N TROSY' no . . . . . . . . . . . . 13 $sample_13 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 27 '2D 1H-13C HSQC' no . . . . . . . . . . . . 15 $sample_16 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 28 '2D 1H-15N TROSY' no . . . . . . . . . . . . 15 $sample_16 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 29 '3D HNCA' no . . . . . . . . . . . . 14 $sample_15 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31121 1 30 '3D HNCA' no . . . . . . . . . . . . 16 $sample_17 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31121 1 31 '3D HNCO' no . . . . . . . . . . . . 14 $sample_15 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31121 1 32 '3D HNCO' no . . . . . . . . . . . . 16 $sample_17 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31121 1 33 '3D HN(CO)CA' no . . . . . . . . . . . . 14 $sample_15 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31121 1 34 '3D HN(CO)CA' no . . . . . . . . . . . . 16 $sample_17 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31121 1 35 '3D 1H-13C NOESY' no . . . . . . . . . . . . 24 $sample_25 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 36 '3D 1H-13C NOESY' no . . . . . . . . . . . . 23 $sample_24 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31121 1 37 '3D NCACX' no . . . . . . . . . . . . 17 $sample_18 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 38 '3D NCACX' no . . . . . . . . . . . . 18 $sample_19 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 39 '3D NCOCX' no . . . . . . . . . . . . 17 $sample_18 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 40 '3D NCOCX' no . . . . . . . . . . . . 18 $sample_19 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 41 '3D CANCOCX' no . . . . . . . . . . . . 17 $sample_18 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 42 '3D CANCOCX' no . . . . . . . . . . . . 18 $sample_19 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 43 '3D CANCO' no . . . . . . . . . . . . 17 $sample_18 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 44 '3D CANCO' no . . . . . . . . . . . . 18 $sample_19 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 45 '2D 13C/13C DARR' no . . . . . . . . . . . . 17 $sample_18 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 46 '2D 13C/13C DARR' no . . . . . . . . . . . . 18 $sample_19 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 47 '2D 13C/13C PDSD' no . . . . . . . . . . . . 19 $sample_20 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 48 '2D 13C/13C PDSD' no . . . . . . . . . . . . 20 $sample_21 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 49 '2D 13C/13C PDSD' no . . . . . . . . . . . . 21 $sample_22 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 50 '2D 13C/13C PDSD' no . . . . . . . . . . . . 22 $sample_23 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 1 51 '2D 1H/15N PISEMA' no . . . . . . . . . . . . 25 $sample_26 anisotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31121 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 31121 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 . . . . . 31121 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.0 . . . . . 31121 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . 31121 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 31121 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Magic-angle-spinning in lipid bilayers' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methyl carbons' . . . . ppm 40.48 external direct 1.0 . . . . . 31121 2 N 15 adamantane 'methyl carbons' . . . . ppm 40.48 external indirect 0.40297995400 . . . . . 31121 2 stop_ save_ save_chem_shift_reference_3 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_3 _Chem_shift_reference.Entry_ID 31121 _Chem_shift_reference.ID 3 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Oriented sample' 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 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 41.5 external direct 1.0 . . . . . 31121 3 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 31121 _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-13C HSQC' . . . 31121 1 2 '2D 1H-15N TROSY' . . . 31121 1 3 '2D 1H-13C HSQC' . . . 31121 1 4 '2D 1H-15N TROSY' . . . 31121 1 5 '2D 1H-13C HSQC' . . . 31121 1 6 '2D 1H-15N TROSY' . . . 31121 1 7 '2D 1H-13C HSQC' . . . 31121 1 8 '2D 1H-15N TROSY' . . . 31121 1 9 '2D 1H-13C HSQC' . . . 31121 1 10 '2D 1H-15N TROSY' . . . 31121 1 11 '2D 1H-13C HSQC' . . . 31121 1 12 '2D 1H-15N TROSY' . . . 31121 1 13 '2D 1H-13C HSQC' . . . 31121 1 14 '2D 1H-15N TROSY' . . . 31121 1 15 '2D 1H-13C HSQC' . . . 31121 1 16 '2D 1H-15N TROSY' . . . 31121 1 17 '2D 1H-13C HSQC' . . . 31121 1 18 '2D 1H-15N TROSY' . . . 31121 1 19 '2D 1H-13C HSQC' . . . 31121 1 20 '2D 1H-15N TROSY' . . . 31121 1 21 '2D 1H-13C HSQC' . . . 31121 1 22 '2D 1H-15N TROSY' . . . 31121 1 23 '2D 1H-13C HSQC' . . . 31121 1 24 '2D 1H-15N TROSY' . . . 31121 1 25 '2D 1H-13C HSQC' . . . 31121 1 26 '2D 1H-15N TROSY' . . . 31121 1 27 '2D 1H-13C HSQC' . . . 31121 1 28 '2D 1H-15N TROSY' . . . 31121 1 29 '3D HNCA' . . . 31121 1 30 '3D HNCA' . . . 31121 1 31 '3D HNCO' . . . 31121 1 32 '3D HNCO' . . . 31121 1 33 '3D HN(CO)CA' . . . 31121 1 34 '3D HN(CO)CA' . . . 31121 1 35 '3D 1H-13C NOESY' . . . 31121 1 36 '3D 1H-13C NOESY' . . . 31121 1 37 '3D NCACX' . . . 31121 1 38 '3D NCACX' . . . 31121 1 39 '3D NCOCX' . . . 31121 1 40 '3D NCOCX' . . . 31121 1 41 '3D CANCOCX' . . . 31121 1 42 '3D CANCOCX' . . . 31121 1 43 '3D CANCO' . . . 31121 1 44 '3D CANCO' . . . 31121 1 45 '2D 13C/13C DARR' . . . 31121 1 46 '2D 13C/13C DARR' . . . 31121 1 47 '2D 13C/13C PDSD' . . . 31121 1 48 '2D 13C/13C PDSD' . . . 31121 1 49 '2D 13C/13C PDSD' . . . 31121 1 50 '2D 13C/13C PDSD' . . . 31121 1 51 '2D 1H/15N PISEMA' . . . 31121 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 1 1 MET H H 1 7.997 . . . . . . . A 1 MET HN 1 31121 1 2 . 1 . 1 1 1 MET C C 13 175.239 . . . . . . . A 1 MET C 1 31121 1 3 . 1 . 1 1 1 MET CA C 13 54.756 . . . . . . . A 1 MET CA 1 31121 1 4 . 1 . 1 1 1 MET CB C 13 32.668 . . . . . . . A 1 MET CB 1 31121 1 5 . 1 . 1 1 1 MET N N 15 119.798 . . . . . . . A 1 MET N 1 31121 1 6 . 1 . 1 2 2 ASN H H 1 8.218 . . . . . . . A 2 ASN HN 1 31121 1 7 . 1 . 1 2 2 ASN CA C 13 51.724 . . . . . . . A 2 ASN CA 1 31121 1 8 . 1 . 1 2 2 ASN CB C 13 38.218 . . . . . . . A 2 ASN CB 1 31121 1 9 . 1 . 1 2 2 ASN N N 15 122.215 . . . . . . . A 2 ASN N 1 31121 1 10 . 1 . 1 3 3 PRO C C 13 177.698 . . . . . . . A 3 PRO C 1 31121 1 11 . 1 . 1 3 3 PRO CA C 13 64.612 . . . . . . . A 3 PRO CA 1 31121 1 12 . 1 . 1 4 4 TYR H H 1 8.201 . . . . . . . A 4 TYR HN 1 31121 1 13 . 1 . 1 4 4 TYR C C 13 178.117 . . . . . . . A 4 TYR C 1 31121 1 14 . 1 . 1 4 4 TYR CA C 13 61.540 . . . . . . . A 4 TYR CA 1 31121 1 15 . 1 . 1 4 4 TYR N N 15 116.299 . . . . . . . A 4 TYR N 1 31121 1 16 . 1 . 1 5 5 ILE H H 1 7.727 . . . . . . . A 5 ILE HN 1 31121 1 17 . 1 . 1 5 5 ILE C C 13 177.933 . . . . . . . A 5 ILE C 1 31121 1 18 . 1 . 1 5 5 ILE CA C 13 64.197 . . . . . . . A 5 ILE CA 1 31121 1 19 . 1 . 1 5 5 ILE N N 15 120.590 . . . . . . . A 5 ILE N 1 31121 1 20 . 1 . 1 6 6 TYR H H 1 6.952 . . . . . . . A 6 TYR HN 1 31121 1 21 . 1 . 1 6 6 TYR C C 13 178.014 . . . . . . . A 6 TYR C 1 31121 1 22 . 1 . 1 6 6 TYR CA C 13 61.120 . . . . . . . A 6 TYR CA 1 31121 1 23 . 1 . 1 6 6 TYR N N 15 118.820 . . . . . . . A 6 TYR N 1 31121 1 24 . 1 . 1 7 7 LEU H H 1 7.817 . . . . . . . A 7 LEU HN 1 31121 1 25 . 1 . 1 7 7 LEU C C 13 177.907 . . . . . . . A 7 LEU C 1 31121 1 26 . 1 . 1 7 7 LEU CA C 13 57.306 . . . . . . . A 7 LEU CA 1 31121 1 27 . 1 . 1 7 7 LEU N N 15 118.905 . . . . . . . A 7 LEU N 1 31121 1 28 . 1 . 1 8 8 GLY H H 1 8.374 . . . . . . . A 8 GLY HN 1 31121 1 29 . 1 . 1 8 8 GLY C C 13 174.990 . . . . . . . A 8 GLY C 1 31121 1 30 . 1 . 1 8 8 GLY CA C 13 47.179 . . . . . . . A 8 GLY CA 1 31121 1 31 . 1 . 1 8 8 GLY N N 15 105.241 . . . . . . . A 8 GLY N 1 31121 1 32 . 1 . 1 9 9 GLY H H 1 8.359 . . . . . . . A 9 GLY HN 1 31121 1 33 . 1 . 1 9 9 GLY C C 13 173.520 . . . . . . . A 9 GLY C 1 31121 1 34 . 1 . 1 9 9 GLY CA C 13 47.179 . . . . . . . A 9 GLY CA 1 31121 1 35 . 1 . 1 9 9 GLY N N 15 107.580 . . . . . . . A 9 GLY N 1 31121 1 36 . 1 . 1 10 10 ALA H H 1 8.379 . . . . . . . A 10 ALA HN 1 31121 1 37 . 1 . 1 10 10 ALA C C 13 180.155 . . . . . . . A 10 ALA C 1 31121 1 38 . 1 . 1 10 10 ALA CA C 13 55.278 . . . . . . . A 10 ALA CA 1 31121 1 39 . 1 . 1 10 10 ALA N N 15 125.662 . . . . . . . A 10 ALA N 1 31121 1 40 . 1 . 1 11 11 ILE H H 1 7.689 . . . . . . . A 11 ILE HN 1 31121 1 41 . 1 . 1 11 11 ILE C C 13 177.176 . . . . . . . A 11 ILE C 1 31121 1 42 . 1 . 1 11 11 ILE CA C 13 64.162 . . . . . . . A 11 ILE CA 1 31121 1 43 . 1 . 1 11 11 ILE N N 15 120.576 . . . . . . . A 11 ILE N 1 31121 1 44 . 1 . 1 12 12 LEU H H 1 7.666 . . . . . . . A 12 LEU HN 1 31121 1 45 . 1 . 1 12 12 LEU C C 13 177.825 . . . . . . . A 12 LEU C 1 31121 1 46 . 1 . 1 12 12 LEU CA C 13 57.468 . . . . . . . A 12 LEU CA 1 31121 1 47 . 1 . 1 12 12 LEU N N 15 118.098 . . . . . . . A 12 LEU N 1 31121 1 48 . 1 . 1 13 13 ALA H H 1 8.309 . . . . . . . A 13 ALA HN 1 31121 1 49 . 1 . 1 13 13 ALA C C 13 179.066 . . . . . . . A 13 ALA C 1 31121 1 50 . 1 . 1 13 13 ALA CA C 13 55.210 . . . . . . . A 13 ALA CA 1 31121 1 51 . 1 . 1 13 13 ALA N N 15 118.240 . . . . . . . A 13 ALA N 1 31121 1 52 . 1 . 1 14 14 GLU H H 1 7.687 . . . . . . . A 14 GLU HN 1 31121 1 53 . 1 . 1 14 14 GLU C C 13 177.389 . . . . . . . A 14 GLU C 1 31121 1 54 . 1 . 1 14 14 GLU CA C 13 60.912 . . . . . . . A 14 GLU CA 1 31121 1 55 . 1 . 1 14 14 GLU N N 15 119.335 . . . . . . . A 14 GLU N 1 31121 1 56 . 1 . 1 15 15 VAL H H 1 8.764 . . . . . . . A 15 VAL HN 1 31121 1 57 . 1 . 1 15 15 VAL C C 13 180.324 . . . . . . . A 15 VAL C 1 31121 1 58 . 1 . 1 15 15 VAL CA C 13 65.818 . . . . . . . A 15 VAL CA 1 31121 1 59 . 1 . 1 15 15 VAL N N 15 118.009 . . . . . . . A 15 VAL N 1 31121 1 60 . 1 . 1 16 16 ILE H H 1 8.402 . . . . . . . A 16 ILE HN 1 31121 1 61 . 1 . 1 16 16 ILE C C 13 177.814 . . . . . . . A 16 ILE C 1 31121 1 62 . 1 . 1 16 16 ILE CA C 13 65.017 . . . . . . . A 16 ILE CA 1 31121 1 63 . 1 . 1 16 16 ILE N N 15 122.561 . . . . . . . A 16 ILE N 1 31121 1 64 . 1 . 1 17 17 GLY H H 1 8.496 . . . . . . . A 17 GLY HN 1 31121 1 65 . 1 . 1 17 17 GLY CA C 13 48.034 . . . . . . . A 17 GLY CA 1 31121 1 66 . 1 . 1 17 17 GLY N N 15 111.154 . . . . . . . A 17 GLY N 1 31121 1 67 . 1 . 1 18 18 THR C C 13 175.824 . . . . . . . A 18 THR C 1 31121 1 68 . 1 . 1 19 19 THR H H 1 7.945 . . . . . . . A 19 THR HN 1 31121 1 69 . 1 . 1 19 19 THR C C 13 177.395 . . . . . . . A 19 THR C 1 31121 1 70 . 1 . 1 19 19 THR CA C 13 67.663 . . . . . . . A 19 THR CA 1 31121 1 71 . 1 . 1 19 19 THR N N 15 120.637 . . . . . . . A 19 THR N 1 31121 1 72 . 1 . 1 20 20 LEU H H 1 8.570 . . . . . . . A 20 LEU HN 1 31121 1 73 . 1 . 1 20 20 LEU C C 13 178.611 . . . . . . . A 20 LEU C 1 31121 1 74 . 1 . 1 20 20 LEU CA C 13 57.951 . . . . . . . A 20 LEU CA 1 31121 1 75 . 1 . 1 20 20 LEU N N 15 122.757 . . . . . . . A 20 LEU N 1 31121 1 76 . 1 . 1 21 21 MET H H 1 8.416 . . . . . . . A 21 MET HN 1 31121 1 77 . 1 . 1 21 21 MET C C 13 181.481 . . . . . . . A 21 MET C 1 31121 1 78 . 1 . 1 21 21 MET CA C 13 58.831 . . . . . . . A 21 MET CA 1 31121 1 79 . 1 . 1 21 21 MET N N 15 121.289 . . . . . . . A 21 MET N 1 31121 1 80 . 1 . 1 22 22 LYS H H 1 7.664 . . . . . . . A 22 LYS HN 1 31121 1 81 . 1 . 1 22 22 LYS C C 13 178.593 . . . . . . . A 22 LYS C 1 31121 1 82 . 1 . 1 22 22 LYS CA C 13 59.680 . . . . . . . A 22 LYS CA 1 31121 1 83 . 1 . 1 22 22 LYS N N 15 125.267 . . . . . . . A 22 LYS N 1 31121 1 84 . 1 . 1 23 23 PHE H H 1 7.395 . . . . . . . A 23 PHE HN 1 31121 1 85 . 1 . 1 23 23 PHE C C 13 176.294 . . . . . . . A 23 PHE C 1 31121 1 86 . 1 . 1 23 23 PHE CA C 13 60.223 . . . . . . . A 23 PHE CA 1 31121 1 87 . 1 . 1 23 23 PHE N N 15 119.013 . . . . . . . A 23 PHE N 1 31121 1 88 . 1 . 1 24 24 SER H H 1 7.985 . . . . . . . A 24 SER HN 1 31121 1 89 . 1 . 1 24 24 SER C C 13 173.458 . . . . . . . A 24 SER C 1 31121 1 90 . 1 . 1 24 24 SER CA C 13 60.337 . . . . . . . A 24 SER CA 1 31121 1 91 . 1 . 1 24 24 SER N N 15 113.575 . . . . . . . A 24 SER N 1 31121 1 92 . 1 . 1 25 25 GLU H H 1 7.678 . . . . . . . A 25 GLU HN 1 31121 1 93 . 1 . 1 25 25 GLU C C 13 177.830 . . . . . . . A 25 GLU C 1 31121 1 94 . 1 . 1 25 25 GLU CA C 13 55.939 . . . . . . . A 25 GLU CA 1 31121 1 95 . 1 . 1 25 25 GLU CB C 13 25.756 . . . . . . . A 25 GLU CB 1 31121 1 96 . 1 . 1 25 25 GLU N N 15 121.181 . . . . . . . A 25 GLU N 1 31121 1 97 . 1 . 1 26 26 GLY H H 1 9.172 . . . . . . . A 26 GLY HN 1 31121 1 98 . 1 . 1 26 26 GLY C C 13 174.779 . . . . . . . A 26 GLY C 1 31121 1 99 . 1 . 1 26 26 GLY CA C 13 46.132 . . . . . . . A 26 GLY CA 1 31121 1 100 . 1 . 1 26 26 GLY N N 15 111.929 . . . . . . . A 26 GLY N 1 31121 1 101 . 1 . 1 27 27 PHE H H 1 7.959 . . . . . . . A 27 PHE HN 1 31121 1 102 . 1 . 1 27 27 PHE CA C 13 59.654 . . . . . . . A 27 PHE CA 1 31121 1 103 . 1 . 1 27 27 PHE N N 15 112.838 . . . . . . . A 27 PHE N 1 31121 1 104 . 1 . 1 28 28 THR H H 1 7.540 . . . . . . . A 28 THR HN 1 31121 1 105 . 1 . 1 28 28 THR C C 13 175.152 . . . . . . . A 28 THR C 1 31121 1 106 . 1 . 1 28 28 THR CA C 13 62.101 . . . . . . . A 28 THR CA 1 31121 1 107 . 1 . 1 28 28 THR N N 15 102.611 . . . . . . . A 28 THR N 1 31121 1 108 . 1 . 1 29 29 ARG H H 1 7.493 . . . . . . . A 29 ARG HN 1 31121 1 109 . 1 . 1 29 29 ARG C C 13 178.081 . . . . . . . A 29 ARG C 1 31121 1 110 . 1 . 1 29 29 ARG CA C 13 54.088 . . . . . . . A 29 ARG CA 1 31121 1 111 . 1 . 1 29 29 ARG CB C 13 30.326 . . . . . . . A 29 ARG CB 1 31121 1 112 . 1 . 1 29 29 ARG N N 15 119.999 . . . . . . . A 29 ARG N 1 31121 1 113 . 1 . 1 30 30 LEU H H 1 9.023 . . . . . . . A 30 LEU HN 1 31121 1 114 . 1 . 1 30 30 LEU C C 13 177.369 . . . . . . . A 30 LEU C 1 31121 1 115 . 1 . 1 30 30 LEU CA C 13 59.915 . . . . . . . A 30 LEU CA 1 31121 1 116 . 1 . 1 30 30 LEU CB C 13 41.177 . . . . . . . A 30 LEU CB 1 31121 1 117 . 1 . 1 30 30 LEU N N 15 131.124 . . . . . . . A 30 LEU N 1 31121 1 118 . 1 . 1 31 31 TRP H H 1 9.242 . . . . . . . A 31 TRP HN 1 31121 1 119 . 1 . 1 31 31 TRP HE1 H 1 10.432 . . . . . . . A 31 TRP HE1 1 31121 1 120 . 1 . 1 31 31 TRP CA C 13 61.734 . . . . . . . A 31 TRP CA 1 31121 1 121 . 1 . 1 31 31 TRP CB C 13 26.248 . . . . . . . A 31 TRP CB 1 31121 1 122 . 1 . 1 31 31 TRP N N 15 119.101 . . . . . . . A 31 TRP N 1 31121 1 123 . 1 . 1 31 31 TRP NE1 N 15 130.154 . . . . . . . A 31 TRP NE1 1 31121 1 124 . 1 . 1 32 32 PRO C C 13 178.620 . . . . . . . A 32 PRO C 1 31121 1 125 . 1 . 1 32 32 PRO CA C 13 65.373 . . . . . . . A 32 PRO CA 1 31121 1 126 . 1 . 1 33 33 SER H H 1 7.231 . . . . . . . A 33 SER HN 1 31121 1 127 . 1 . 1 33 33 SER C C 13 175.383 . . . . . . . A 33 SER C 1 31121 1 128 . 1 . 1 33 33 SER CA C 13 63.805 . . . . . . . A 33 SER CA 1 31121 1 129 . 1 . 1 33 33 SER N N 15 114.112 . . . . . . . A 33 SER N 1 31121 1 130 . 1 . 1 34 34 VAL H H 1 8.381 . . . . . . . A 34 VAL HN 1 31121 1 131 . 1 . 1 34 34 VAL C C 13 178.190 . . . . . . . A 34 VAL C 1 31121 1 132 . 1 . 1 34 34 VAL CA C 13 66.578 . . . . . . . A 34 VAL CA 1 31121 1 133 . 1 . 1 34 34 VAL N N 15 121.960 . . . . . . . A 34 VAL N 1 31121 1 134 . 1 . 1 35 35 GLY H H 1 8.685 . . . . . . . A 35 GLY HN 1 31121 1 135 . 1 . 1 35 35 GLY C C 13 174.796 . . . . . . . A 35 GLY C 1 31121 1 136 . 1 . 1 35 35 GLY CA C 13 48.011 . . . . . . . A 35 GLY CA 1 31121 1 137 . 1 . 1 35 35 GLY N N 15 106.069 . . . . . . . A 35 GLY N 1 31121 1 138 . 1 . 1 36 36 THR H H 1 8.478 . . . . . . . A 36 THR HN 1 31121 1 139 . 1 . 1 36 36 THR C C 13 175.178 . . . . . . . A 36 THR C 1 31121 1 140 . 1 . 1 36 36 THR CA C 13 68.693 . . . . . . . A 36 THR CA 1 31121 1 141 . 1 . 1 36 36 THR N N 15 121.358 . . . . . . . A 36 THR N 1 31121 1 142 . 1 . 1 37 37 ILE H H 1 7.619 . . . . . . . A 37 ILE HN 1 31121 1 143 . 1 . 1 37 37 ILE C C 13 178.144 . . . . . . . A 37 ILE C 1 31121 1 144 . 1 . 1 37 37 ILE CA C 13 65.678 . . . . . . . A 37 ILE CA 1 31121 1 145 . 1 . 1 37 37 ILE N N 15 119.418 . . . . . . . A 37 ILE N 1 31121 1 146 . 1 . 1 38 38 ILE H H 1 8.484 . . . . . . . A 38 ILE HN 1 31121 1 147 . 1 . 1 38 38 ILE C C 13 176.241 . . . . . . . A 38 ILE C 1 31121 1 148 . 1 . 1 38 38 ILE CA C 13 65.726 . . . . . . . A 38 ILE CA 1 31121 1 149 . 1 . 1 38 38 ILE N N 15 119.751 . . . . . . . A 38 ILE N 1 31121 1 150 . 1 . 1 39 39 CYS H H 1 8.276 . . . . . . . A 39 CYS HN 1 31121 1 151 . 1 . 1 39 39 CYS C C 13 177.559 . . . . . . . A 39 CYS C 1 31121 1 152 . 1 . 1 39 39 CYS CA C 13 65.332 . . . . . . . A 39 CYS CA 1 31121 1 153 . 1 . 1 39 39 CYS N N 15 117.470 . . . . . . . A 39 CYS N 1 31121 1 154 . 1 . 1 40 40 TYR H H 1 8.941 . . . . . . . A 40 TYR HN 1 31121 1 155 . 1 . 1 40 40 TYR C C 13 178.898 . . . . . . . A 40 TYR C 1 31121 1 156 . 1 . 1 40 40 TYR CA C 13 59.126 . . . . . . . A 40 TYR CA 1 31121 1 157 . 1 . 1 40 40 TYR N N 15 119.815 . . . . . . . A 40 TYR N 1 31121 1 158 . 1 . 1 41 41 CYS H H 1 8.724 . . . . . . . A 41 CYS HN 1 31121 1 159 . 1 . 1 41 41 CYS C C 13 176.447 . . . . . . . A 41 CYS C 1 31121 1 160 . 1 . 1 41 41 CYS CA C 13 65.420 . . . . . . . A 41 CYS CA 1 31121 1 161 . 1 . 1 41 41 CYS N N 15 118.809 . . . . . . . A 41 CYS N 1 31121 1 162 . 1 . 1 42 42 ALA H H 1 8.368 . . . . . . . A 42 ALA HN 1 31121 1 163 . 1 . 1 42 42 ALA C C 13 178.536 . . . . . . . A 42 ALA C 1 31121 1 164 . 1 . 1 42 42 ALA CA C 13 55.162 . . . . . . . A 42 ALA CA 1 31121 1 165 . 1 . 1 42 42 ALA N N 15 120.678 . . . . . . . A 42 ALA N 1 31121 1 166 . 1 . 1 43 43 SER H H 1 8.532 . . . . . . . A 43 SER HN 1 31121 1 167 . 1 . 1 43 43 SER C C 13 177.614 . . . . . . . A 43 SER C 1 31121 1 168 . 1 . 1 43 43 SER CA C 13 62.874 . . . . . . . A 43 SER CA 1 31121 1 169 . 1 . 1 43 43 SER N N 15 111.734 . . . . . . . A 43 SER N 1 31121 1 170 . 1 . 1 44 44 PHE H H 1 8.763 . . . . . . . A 44 PHE HN 1 31121 1 171 . 1 . 1 44 44 PHE C C 13 175.477 . . . . . . . A 44 PHE C 1 31121 1 172 . 1 . 1 44 44 PHE CA C 13 62.666 . . . . . . . A 44 PHE CA 1 31121 1 173 . 1 . 1 44 44 PHE N N 15 116.301 . . . . . . . A 44 PHE N 1 31121 1 174 . 1 . 1 45 45 TRP H H 1 8.016 . . . . . . . A 45 TRP HN 1 31121 1 175 . 1 . 1 45 45 TRP HE1 H 1 10.494 . . . . . . . A 45 TRP HE1 1 31121 1 176 . 1 . 1 45 45 TRP CA C 13 56.909 . . . . . . . A 45 TRP CA 1 31121 1 177 . 1 . 1 45 45 TRP CB C 13 29.516 . . . . . . . A 45 TRP CB 1 31121 1 178 . 1 . 1 45 45 TRP N N 15 124.302 . . . . . . . A 45 TRP N 1 31121 1 179 . 1 . 1 45 45 TRP NE1 N 15 131.304 . . . . . . . A 45 TRP NE1 1 31121 1 180 . 1 . 1 46 46 LEU C C 13 179.631 . . . . . . . A 46 LEU C 1 31121 1 181 . 1 . 1 47 47 LEU H H 1 8.861 . . . . . . . A 47 LEU HN 1 31121 1 182 . 1 . 1 47 47 LEU C C 13 179.234 . . . . . . . A 47 LEU C 1 31121 1 183 . 1 . 1 47 47 LEU CA C 13 57.611 . . . . . . . A 47 LEU CA 1 31121 1 184 . 1 . 1 47 47 LEU N N 15 121.404 . . . . . . . A 47 LEU N 1 31121 1 185 . 1 . 1 48 48 ALA H H 1 8.440 . . . . . . . A 48 ALA HN 1 31121 1 186 . 1 . 1 48 48 ALA C C 13 179.091 . . . . . . . A 48 ALA C 1 31121 1 187 . 1 . 1 48 48 ALA CA C 13 54.732 . . . . . . . A 48 ALA CA 1 31121 1 188 . 1 . 1 48 48 ALA N N 15 122.681 . . . . . . . A 48 ALA N 1 31121 1 189 . 1 . 1 49 49 GLN H H 1 7.168 . . . . . . . A 49 GLN HN 1 31121 1 190 . 1 . 1 49 49 GLN C C 13 177.651 . . . . . . . A 49 GLN C 1 31121 1 191 . 1 . 1 49 49 GLN CA C 13 56.050 . . . . . . . A 49 GLN CA 1 31121 1 192 . 1 . 1 49 49 GLN N N 15 113.430 . . . . . . . A 49 GLN N 1 31121 1 193 . 1 . 1 50 50 THR H H 1 7.850 . . . . . . . A 50 THR HN 1 31121 1 194 . 1 . 1 50 50 THR C C 13 176.796 . . . . . . . A 50 THR C 1 31121 1 195 . 1 . 1 50 50 THR CA C 13 64.606 . . . . . . . A 50 THR CA 1 31121 1 196 . 1 . 1 50 50 THR N N 15 110.428 . . . . . . . A 50 THR N 1 31121 1 197 . 1 . 1 51 51 LEU H H 1 7.344 . . . . . . . A 51 LEU HN 1 31121 1 198 . 1 . 1 51 51 LEU C C 13 177.366 . . . . . . . A 51 LEU C 1 31121 1 199 . 1 . 1 51 51 LEU CA C 13 56.676 . . . . . . . A 51 LEU CA 1 31121 1 200 . 1 . 1 51 51 LEU N N 15 121.716 . . . . . . . A 51 LEU N 1 31121 1 201 . 1 . 1 52 52 ALA H H 1 7.627 . . . . . . . A 52 ALA HN 1 31121 1 202 . 1 . 1 52 52 ALA C C 13 177.441 . . . . . . . A 52 ALA C 1 31121 1 203 . 1 . 1 52 52 ALA CA C 13 53.002 . . . . . . . A 52 ALA CA 1 31121 1 204 . 1 . 1 52 52 ALA N N 15 118.584 . . . . . . . A 52 ALA N 1 31121 1 205 . 1 . 1 53 53 TYR H H 1 7.714 . . . . . . . A 53 TYR HN 1 31121 1 206 . 1 . 1 53 53 TYR C C 13 175.198 . . . . . . . A 53 TYR C 1 31121 1 207 . 1 . 1 53 53 TYR CA C 13 58.266 . . . . . . . A 53 TYR CA 1 31121 1 208 . 1 . 1 53 53 TYR N N 15 113.951 . . . . . . . A 53 TYR N 1 31121 1 209 . 1 . 1 54 54 ILE H H 1 7.913 . . . . . . . A 54 ILE HN 1 31121 1 210 . 1 . 1 54 54 ILE CA C 13 57.584 . . . . . . . A 54 ILE CA 1 31121 1 211 . 1 . 1 54 54 ILE N N 15 119.749 . . . . . . . A 54 ILE N 1 31121 1 212 . 1 . 1 55 55 PRO C C 13 177.970 . . . . . . . A 55 PRO C 1 31121 1 213 . 1 . 1 55 55 PRO CA C 13 62.494 . . . . . . . A 55 PRO CA 1 31121 1 214 . 1 . 1 56 56 THR H H 1 8.552 . . . . . . . A 56 THR HN 1 31121 1 215 . 1 . 1 56 56 THR C C 13 176.565 . . . . . . . A 56 THR C 1 31121 1 216 . 1 . 1 56 56 THR CA C 13 66.516 . . . . . . . A 56 THR CA 1 31121 1 217 . 1 . 1 56 56 THR N N 15 120.058 . . . . . . . A 56 THR N 1 31121 1 218 . 1 . 1 57 57 GLY H H 1 9.191 . . . . . . . A 57 GLY HN 1 31121 1 219 . 1 . 1 57 57 GLY C C 13 176.511 . . . . . . . A 57 GLY C 1 31121 1 220 . 1 . 1 57 57 GLY CA C 13 46.969 . . . . . . . A 57 GLY CA 1 31121 1 221 . 1 . 1 57 57 GLY N N 15 109.321 . . . . . . . A 57 GLY N 1 31121 1 222 . 1 . 1 58 58 ILE H H 1 6.951 . . . . . . . A 58 ILE HN 1 31121 1 223 . 1 . 1 58 58 ILE C C 13 177.807 . . . . . . . A 58 ILE C 1 31121 1 224 . 1 . 1 58 58 ILE CA C 13 64.279 . . . . . . . A 58 ILE CA 1 31121 1 225 . 1 . 1 58 58 ILE CB C 13 36.422 . . . . . . . A 58 ILE CB 1 31121 1 226 . 1 . 1 58 58 ILE N N 15 121.694 . . . . . . . A 58 ILE N 1 31121 1 227 . 1 . 1 59 59 ALA H H 1 8.102 . . . . . . . A 59 ALA HN 1 31121 1 228 . 1 . 1 59 59 ALA C C 13 179.324 . . . . . . . A 59 ALA C 1 31121 1 229 . 1 . 1 59 59 ALA CA C 13 55.608 . . . . . . . A 59 ALA CA 1 31121 1 230 . 1 . 1 59 59 ALA N N 15 121.371 . . . . . . . A 59 ALA N 1 31121 1 231 . 1 . 1 60 60 TYR H H 1 9.004 . . . . . . . A 60 TYR HN 1 31121 1 232 . 1 . 1 60 60 TYR C C 13 178.722 . . . . . . . A 60 TYR C 1 31121 1 233 . 1 . 1 60 60 TYR CA C 13 61.232 . . . . . . . A 60 TYR CA 1 31121 1 234 . 1 . 1 60 60 TYR N N 15 117.654 . . . . . . . A 60 TYR N 1 31121 1 235 . 1 . 1 61 61 ALA H H 1 8.203 . . . . . . . A 61 ALA HN 1 31121 1 236 . 1 . 1 61 61 ALA C C 13 178.842 . . . . . . . A 61 ALA C 1 31121 1 237 . 1 . 1 61 61 ALA CA C 13 55.337 . . . . . . . A 61 ALA CA 1 31121 1 238 . 1 . 1 61 61 ALA N N 15 123.266 . . . . . . . A 61 ALA N 1 31121 1 239 . 1 . 1 62 62 ILE H H 1 8.293 . . . . . . . A 62 ILE HN 1 31121 1 240 . 1 . 1 62 62 ILE C C 13 176.753 . . . . . . . A 62 ILE C 1 31121 1 241 . 1 . 1 62 62 ILE CA C 13 65.168 . . . . . . . A 62 ILE CA 1 31121 1 242 . 1 . 1 62 62 ILE N N 15 116.970 . . . . . . . A 62 ILE N 1 31121 1 243 . 1 . 1 63 63 TRP H H 1 8.482 . . . . . . . A 63 TRP HN 1 31121 1 244 . 1 . 1 63 63 TRP HE1 H 1 11.480 . . . . . . . A 63 TRP HE1 1 31121 1 245 . 1 . 1 63 63 TRP C C 13 179.442 . . . . . . . A 63 TRP C 1 31121 1 246 . 1 . 1 63 63 TRP CA C 13 59.543 . . . . . . . A 63 TRP CA 1 31121 1 247 . 1 . 1 63 63 TRP N N 15 120.839 . . . . . . . A 63 TRP N 1 31121 1 248 . 1 . 1 63 63 TRP NE1 N 15 136.449 . . . . . . . A 63 TRP NE1 1 31121 1 249 . 1 . 1 64 64 SER H H 1 8.353 . . . . . . . A 64 SER HN 1 31121 1 250 . 1 . 1 64 64 SER C C 13 175.370 . . . . . . . A 64 SER C 1 31121 1 251 . 1 . 1 64 64 SER CA C 13 63.223 . . . . . . . A 64 SER CA 1 31121 1 252 . 1 . 1 64 64 SER N N 15 111.558 . . . . . . . A 64 SER N 1 31121 1 253 . 1 . 1 65 65 GLY H H 1 7.915 . . . . . . . A 65 GLY HN 1 31121 1 254 . 1 . 1 65 65 GLY C C 13 173.413 . . . . . . . A 65 GLY C 1 31121 1 255 . 1 . 1 65 65 GLY CA C 13 47.653 . . . . . . . A 65 GLY CA 1 31121 1 256 . 1 . 1 65 65 GLY N N 15 105.976 . . . . . . . A 65 GLY N 1 31121 1 257 . 1 . 1 66 66 VAL H H 1 8.528 . . . . . . . A 66 VAL HN 1 31121 1 258 . 1 . 1 66 66 VAL C C 13 178.098 . . . . . . . A 66 VAL C 1 31121 1 259 . 1 . 1 66 66 VAL CA C 13 65.934 . . . . . . . A 66 VAL CA 1 31121 1 260 . 1 . 1 66 66 VAL N N 15 118.165 . . . . . . . A 66 VAL N 1 31121 1 261 . 1 . 1 67 67 GLY H H 1 8.899 . . . . . . . A 67 GLY HN 1 31121 1 262 . 1 . 1 67 67 GLY C C 13 175.725 . . . . . . . A 67 GLY C 1 31121 1 263 . 1 . 1 67 67 GLY CA C 13 47.073 . . . . . . . A 67 GLY CA 1 31121 1 264 . 1 . 1 67 67 GLY N N 15 109.455 . . . . . . . A 67 GLY N 1 31121 1 265 . 1 . 1 68 68 ILE H H 1 8.235 . . . . . . . A 68 ILE HN 1 31121 1 266 . 1 . 1 68 68 ILE C C 13 178.659 . . . . . . . A 68 ILE C 1 31121 1 267 . 1 . 1 68 68 ILE CA C 13 65.861 . . . . . . . A 68 ILE CA 1 31121 1 268 . 1 . 1 68 68 ILE N N 15 119.729 . . . . . . . A 68 ILE N 1 31121 1 269 . 1 . 1 69 69 VAL H H 1 7.158 . . . . . . . A 69 VAL HN 1 31121 1 270 . 1 . 1 69 69 VAL C C 13 177.411 . . . . . . . A 69 VAL C 1 31121 1 271 . 1 . 1 69 69 VAL CA C 13 66.681 . . . . . . . A 69 VAL CA 1 31121 1 272 . 1 . 1 69 69 VAL N N 15 119.826 . . . . . . . A 69 VAL N 1 31121 1 273 . 1 . 1 70 70 LEU H H 1 8.720 . . . . . . . A 70 LEU HN 1 31121 1 274 . 1 . 1 70 70 LEU C C 13 179.190 . . . . . . . A 70 LEU C 1 31121 1 275 . 1 . 1 70 70 LEU CA C 13 58.040 . . . . . . . A 70 LEU CA 1 31121 1 276 . 1 . 1 70 70 LEU N N 15 118.305 . . . . . . . A 70 LEU N 1 31121 1 277 . 1 . 1 71 71 ILE H H 1 9.360 . . . . . . . A 71 ILE HN 1 31121 1 278 . 1 . 1 71 71 ILE C C 13 179.578 . . . . . . . A 71 ILE C 1 31121 1 279 . 1 . 1 71 71 ILE CA C 13 62.711 . . . . . . . A 71 ILE CA 1 31121 1 280 . 1 . 1 71 71 ILE N N 15 119.192 . . . . . . . A 71 ILE N 1 31121 1 281 . 1 . 1 72 72 SER H H 1 7.533 . . . . . . . A 72 SER HN 1 31121 1 282 . 1 . 1 72 72 SER C C 13 176.967 . . . . . . . A 72 SER C 1 31121 1 283 . 1 . 1 72 72 SER CA C 13 63.124 . . . . . . . A 72 SER CA 1 31121 1 284 . 1 . 1 72 72 SER N N 15 120.962 . . . . . . . A 72 SER N 1 31121 1 285 . 1 . 1 73 73 LEU H H 1 8.205 . . . . . . . A 73 LEU HN 1 31121 1 286 . 1 . 1 73 73 LEU C C 13 178.802 . . . . . . . A 73 LEU C 1 31121 1 287 . 1 . 1 73 73 LEU CA C 13 58.199 . . . . . . . A 73 LEU CA 1 31121 1 288 . 1 . 1 73 73 LEU N N 15 124.305 . . . . . . . A 73 LEU N 1 31121 1 289 . 1 . 1 74 74 LEU H H 1 8.649 . . . . . . . A 74 LEU HN 1 31121 1 290 . 1 . 1 74 74 LEU C C 13 178.963 . . . . . . . A 74 LEU C 1 31121 1 291 . 1 . 1 74 74 LEU CA C 13 58.102 . . . . . . . A 74 LEU CA 1 31121 1 292 . 1 . 1 74 74 LEU CB C 13 40.930 . . . . . . . A 74 LEU CB 1 31121 1 293 . 1 . 1 74 74 LEU N N 15 118.952 . . . . . . . A 74 LEU N 1 31121 1 294 . 1 . 1 75 75 SER H H 1 8.237 . . . . . . . A 75 SER HN 1 31121 1 295 . 1 . 1 75 75 SER C C 13 177.297 . . . . . . . A 75 SER C 1 31121 1 296 . 1 . 1 75 75 SER CA C 13 62.505 . . . . . . . A 75 SER CA 1 31121 1 297 . 1 . 1 75 75 SER N N 15 114.902 . . . . . . . A 75 SER N 1 31121 1 298 . 1 . 1 76 76 TRP H H 1 7.942 . . . . . . . A 76 TRP HN 1 31121 1 299 . 1 . 1 76 76 TRP HE1 H 1 10.372 . . . . . . . A 76 TRP HE1 1 31121 1 300 . 1 . 1 76 76 TRP C C 13 178.000 . . . . . . . A 76 TRP C 1 31121 1 301 . 1 . 1 76 76 TRP CA C 13 59.767 . . . . . . . A 76 TRP CA 1 31121 1 302 . 1 . 1 76 76 TRP N N 15 126.160 . . . . . . . A 76 TRP N 1 31121 1 303 . 1 . 1 76 76 TRP NE1 N 15 130.641 . . . . . . . A 76 TRP NE1 1 31121 1 304 . 1 . 1 77 77 GLY H H 1 8.238 . . . . . . . A 77 GLY HN 1 31121 1 305 . 1 . 1 77 77 GLY C C 13 173.744 . . . . . . . A 77 GLY C 1 31121 1 306 . 1 . 1 77 77 GLY CA C 13 46.940 . . . . . . . A 77 GLY CA 1 31121 1 307 . 1 . 1 77 77 GLY N N 15 104.825 . . . . . . . A 77 GLY N 1 31121 1 308 . 1 . 1 78 78 PHE H H 1 8.362 . . . . . . . A 78 PHE HN 1 31121 1 309 . 1 . 1 78 78 PHE C C 13 176.806 . . . . . . . A 78 PHE C 1 31121 1 310 . 1 . 1 78 78 PHE CA C 13 59.257 . . . . . . . A 78 PHE CA 1 31121 1 311 . 1 . 1 78 78 PHE N N 15 113.904 . . . . . . . A 78 PHE N 1 31121 1 312 . 1 . 1 79 79 PHE H H 1 6.849 . . . . . . . A 79 PHE HN 1 31121 1 313 . 1 . 1 79 79 PHE C C 13 176.479 . . . . . . . A 79 PHE C 1 31121 1 314 . 1 . 1 79 79 PHE CA C 13 55.200 . . . . . . . A 79 PHE CA 1 31121 1 315 . 1 . 1 79 79 PHE N N 15 112.304 . . . . . . . A 79 PHE N 1 31121 1 316 . 1 . 1 80 80 GLY H H 1 7.488 . . . . . . . A 80 GLY HN 1 31121 1 317 . 1 . 1 80 80 GLY C C 13 174.861 . . . . . . . A 80 GLY C 1 31121 1 318 . 1 . 1 80 80 GLY CA C 13 46.309 . . . . . . . A 80 GLY CA 1 31121 1 319 . 1 . 1 80 80 GLY N N 15 109.583 . . . . . . . A 80 GLY N 1 31121 1 320 . 1 . 1 81 81 GLN H H 1 7.393 . . . . . . . A 81 GLN HN 1 31121 1 321 . 1 . 1 81 81 GLN C C 13 174.364 . . . . . . . A 81 GLN C 1 31121 1 322 . 1 . 1 81 81 GLN CA C 13 56.065 . . . . . . . A 81 GLN CA 1 31121 1 323 . 1 . 1 81 81 GLN N N 15 118.934 . . . . . . . A 81 GLN N 1 31121 1 324 . 1 . 1 82 82 ARG H H 1 8.054 . . . . . . . A 82 ARG HN 1 31121 1 325 . 1 . 1 82 82 ARG C C 13 175.325 . . . . . . . A 82 ARG C 1 31121 1 326 . 1 . 1 82 82 ARG CA C 13 55.052 . . . . . . . A 82 ARG CA 1 31121 1 327 . 1 . 1 82 82 ARG CB C 13 30.482 . . . . . . . A 82 ARG CB 1 31121 1 328 . 1 . 1 82 82 ARG N N 15 126.758 . . . . . . . A 82 ARG N 1 31121 1 329 . 1 . 1 83 83 LEU H H 1 7.050 . . . . . . . A 83 LEU HN 1 31121 1 330 . 1 . 1 83 83 LEU C C 13 174.816 . . . . . . . A 83 LEU C 1 31121 1 331 . 1 . 1 83 83 LEU CA C 13 53.046 . . . . . . . A 83 LEU CA 1 31121 1 332 . 1 . 1 83 83 LEU CB C 13 43.452 . . . . . . . A 83 LEU CB 1 31121 1 333 . 1 . 1 83 83 LEU N N 15 122.558 . . . . . . . A 83 LEU N 1 31121 1 334 . 1 . 1 84 84 ASP H H 1 7.487 . . . . . . . A 84 ASP HN 1 31121 1 335 . 1 . 1 84 84 ASP C C 13 175.338 . . . . . . . A 84 ASP C 1 31121 1 336 . 1 . 1 84 84 ASP CA C 13 50.976 . . . . . . . A 84 ASP CA 1 31121 1 337 . 1 . 1 84 84 ASP CB C 13 39.677 . . . . . . . A 84 ASP CB 1 31121 1 338 . 1 . 1 84 84 ASP N N 15 119.268 . . . . . . . A 84 ASP N 1 31121 1 339 . 1 . 1 85 85 LEU H H 1 8.693 . . . . . . . A 85 LEU HN 1 31121 1 340 . 1 . 1 85 85 LEU CA C 13 59.175 . . . . . . . A 85 LEU CA 1 31121 1 341 . 1 . 1 85 85 LEU CB C 13 41.280 . . . . . . . A 85 LEU CB 1 31121 1 342 . 1 . 1 85 85 LEU N N 15 118.524 . . . . . . . A 85 LEU N 1 31121 1 343 . 1 . 1 86 86 PRO C C 13 177.824 . . . . . . . A 86 PRO C 1 31121 1 344 . 1 . 1 86 86 PRO CA C 13 66.190 . . . . . . . A 86 PRO CA 1 31121 1 345 . 1 . 1 87 87 ALA H H 1 7.515 . . . . . . . A 87 ALA HN 1 31121 1 346 . 1 . 1 87 87 ALA C C 13 178.893 . . . . . . . A 87 ALA C 1 31121 1 347 . 1 . 1 87 87 ALA CA C 13 55.552 . . . . . . . A 87 ALA CA 1 31121 1 348 . 1 . 1 87 87 ALA N N 15 117.240 . . . . . . . A 87 ALA N 1 31121 1 349 . 1 . 1 88 88 ILE H H 1 8.142 . . . . . . . A 88 ILE HN 1 31121 1 350 . 1 . 1 88 88 ILE C C 13 178.468 . . . . . . . A 88 ILE C 1 31121 1 351 . 1 . 1 88 88 ILE CA C 13 64.786 . . . . . . . A 88 ILE CA 1 31121 1 352 . 1 . 1 88 88 ILE N N 15 117.984 . . . . . . . A 88 ILE N 1 31121 1 353 . 1 . 1 89 89 ILE H H 1 8.776 . . . . . . . A 89 ILE HN 1 31121 1 354 . 1 . 1 89 89 ILE C C 13 178.472 . . . . . . . A 89 ILE C 1 31121 1 355 . 1 . 1 89 89 ILE CA C 13 64.318 . . . . . . . A 89 ILE CA 1 31121 1 356 . 1 . 1 89 89 ILE N N 15 119.424 . . . . . . . A 89 ILE N 1 31121 1 357 . 1 . 1 90 90 GLY H H 1 8.735 . . . . . . . A 90 GLY HN 1 31121 1 358 . 1 . 1 90 90 GLY C C 13 175.926 . . . . . . . A 90 GLY C 1 31121 1 359 . 1 . 1 90 90 GLY CA C 13 47.642 . . . . . . . A 90 GLY CA 1 31121 1 360 . 1 . 1 90 90 GLY N N 15 107.706 . . . . . . . A 90 GLY N 1 31121 1 361 . 1 . 1 91 91 MET H H 1 8.788 . . . . . . . A 91 MET HN 1 31121 1 362 . 1 . 1 91 91 MET CA C 13 60.159 . . . . . . . A 91 MET CA 1 31121 1 363 . 1 . 1 91 91 MET N N 15 120.709 . . . . . . . A 91 MET N 1 31121 1 364 . 1 . 1 96 96 ALA C C 13 179.086 . . . . . . . A 96 ALA C 1 31121 1 365 . 1 . 1 97 97 GLY H H 1 8.468 . . . . . . . A 97 GLY HN 1 31121 1 366 . 1 . 1 97 97 GLY C C 13 175.000 . . . . . . . A 97 GLY C 1 31121 1 367 . 1 . 1 97 97 GLY CA C 13 48.425 . . . . . . . A 97 GLY CA 1 31121 1 368 . 1 . 1 97 97 GLY N N 15 105.129 . . . . . . . A 97 GLY N 1 31121 1 369 . 1 . 1 98 98 VAL H H 1 8.446 . . . . . . . A 98 VAL HN 1 31121 1 370 . 1 . 1 98 98 VAL CA C 13 66.817 . . . . . . . A 98 VAL CA 1 31121 1 371 . 1 . 1 98 98 VAL N N 15 121.371 . . . . . . . A 98 VAL N 1 31121 1 372 . 1 . 1 100 100 ILE C C 13 177.720 . . . . . . . A 100 ILE C 1 31121 1 373 . 1 . 1 101 101 ILE H H 1 8.016 . . . . . . . A 101 ILE HN 1 31121 1 374 . 1 . 1 101 101 ILE C C 13 176.822 . . . . . . . A 101 ILE C 1 31121 1 375 . 1 . 1 101 101 ILE CA C 13 65.693 . . . . . . . A 101 ILE CA 1 31121 1 376 . 1 . 1 101 101 ILE N N 15 117.780 . . . . . . . A 101 ILE N 1 31121 1 377 . 1 . 1 102 102 ASN H H 1 7.593 . . . . . . . A 102 ASN HN 1 31121 1 378 . 1 . 1 102 102 ASN C C 13 176.098 . . . . . . . A 102 ASN C 1 31121 1 379 . 1 . 1 102 102 ASN CA C 13 55.837 . . . . . . . A 102 ASN CA 1 31121 1 380 . 1 . 1 102 102 ASN N N 15 114.035 . . . . . . . A 102 ASN N 1 31121 1 381 . 1 . 1 103 103 LEU H H 1 8.191 . . . . . . . A 103 LEU HN 1 31121 1 382 . 1 . 1 103 103 LEU C C 13 177.356 . . . . . . . A 103 LEU C 1 31121 1 383 . 1 . 1 103 103 LEU CA C 13 55.620 . . . . . . . A 103 LEU CA 1 31121 1 384 . 1 . 1 103 103 LEU N N 15 114.781 . . . . . . . A 103 LEU N 1 31121 1 385 . 1 . 1 104 104 LEU H H 1 7.567 . . . . . . . A 104 LEU HN 1 31121 1 386 . 1 . 1 104 104 LEU C C 13 176.682 . . . . . . . A 104 LEU C 1 31121 1 387 . 1 . 1 104 104 LEU CA C 13 54.455 . . . . . . . A 104 LEU CA 1 31121 1 388 . 1 . 1 104 104 LEU N N 15 115.152 . . . . . . . A 104 LEU N 1 31121 1 389 . 1 . 1 105 105 SER H H 1 7.109 . . . . . . . A 105 SER HN 1 31121 1 390 . 1 . 1 105 105 SER C C 13 175.482 . . . . . . . A 105 SER C 1 31121 1 391 . 1 . 1 105 105 SER CA C 13 58.746 . . . . . . . A 105 SER CA 1 31121 1 392 . 1 . 1 105 105 SER CB C 13 63.534 . . . . . . . A 105 SER CB 1 31121 1 393 . 1 . 1 105 105 SER N N 15 112.481 . . . . . . . A 105 SER N 1 31121 1 394 . 1 . 1 106 106 ARG H H 1 9.349 . . . . . . . A 106 ARG HN 1 31121 1 395 . 1 . 1 106 106 ARG C C 13 176.642 . . . . . . . A 106 ARG C 1 31121 1 396 . 1 . 1 106 106 ARG CA C 13 55.543 . . . . . . . A 106 ARG CA 1 31121 1 397 . 1 . 1 106 106 ARG CB C 13 29.708 . . . . . . . A 106 ARG CB 1 31121 1 398 . 1 . 1 106 106 ARG N N 15 127.288 . . . . . . . A 106 ARG N 1 31121 1 399 . 1 . 1 107 107 SER H H 1 8.433 . . . . . . . A 107 SER HN 1 31121 1 400 . 1 . 1 107 107 SER C C 13 174.027 . . . . . . . A 107 SER C 1 31121 1 401 . 1 . 1 107 107 SER CA C 13 58.561 . . . . . . . A 107 SER CA 1 31121 1 402 . 1 . 1 107 107 SER CB C 13 63.162 . . . . . . . A 107 SER CB 1 31121 1 403 . 1 . 1 107 107 SER N N 15 116.975 . . . . . . . A 107 SER N 1 31121 1 404 . 1 . 1 108 108 THR H H 1 7.630 . . . . . . . A 108 THR HN 1 31121 1 405 . 1 . 1 108 108 THR CA C 13 58.989 . . . . . . . A 108 THR CA 1 31121 1 406 . 1 . 1 108 108 THR CB C 13 69.286 . . . . . . . A 108 THR CB 1 31121 1 407 . 1 . 1 108 108 THR N N 15 116.584 . . . . . . . A 108 THR N 1 31121 1 408 . 1 . 1 109 109 PRO C C 13 175.818 . . . . . . . A 109 PRO C 1 31121 1 409 . 1 . 1 109 109 PRO CA C 13 63.173 . . . . . . . A 109 PRO CA 1 31121 1 410 . 1 . 1 109 109 PRO CB C 13 30.974 . . . . . . . A 109 PRO CB 1 31121 1 411 . 1 . 1 110 110 HIS H H 1 7.800 . . . . . . . A 110 HIS HN 1 31121 1 412 . 1 . 1 110 110 HIS CA C 13 56.624 . . . . . . . A 110 HIS CA 1 31121 1 413 . 1 . 1 110 110 HIS CB C 13 29.447 . . . . . . . A 110 HIS CB 1 31121 1 414 . 1 . 1 110 110 HIS N N 15 123.917 . . . . . . . A 110 HIS N 1 31121 1 415 . 2 . 2 1 1 MET H H 1 7.942 . . . . . . . B 1 MET HN 1 31121 1 416 . 2 . 2 1 1 MET C C 13 175.146 . . . . . . . B 1 MET C 1 31121 1 417 . 2 . 2 1 1 MET CA C 13 54.633 . . . . . . . B 1 MET CA 1 31121 1 418 . 2 . 2 1 1 MET CB C 13 32.697 . . . . . . . B 1 MET CB 1 31121 1 419 . 2 . 2 1 1 MET N N 15 119.968 . . . . . . . B 1 MET N 1 31121 1 420 . 2 . 2 2 2 ASN H H 1 8.293 . . . . . . . B 2 ASN HN 1 31121 1 421 . 2 . 2 2 2 ASN CA C 13 51.363 . . . . . . . B 2 ASN CA 1 31121 1 422 . 2 . 2 2 2 ASN CB C 13 38.306 . . . . . . . B 2 ASN CB 1 31121 1 423 . 2 . 2 2 2 ASN N N 15 122.626 . . . . . . . B 2 ASN N 1 31121 1 424 . 2 . 2 3 3 PRO C C 13 178.048 . . . . . . . B 3 PRO C 1 31121 1 425 . 2 . 2 3 3 PRO CA C 13 64.279 . . . . . . . B 3 PRO CA 1 31121 1 426 . 2 . 2 4 4 TYR H H 1 8.319 . . . . . . . B 4 TYR HN 1 31121 1 427 . 2 . 2 4 4 TYR C C 13 178.425 . . . . . . . B 4 TYR C 1 31121 1 428 . 2 . 2 4 4 TYR CA C 13 61.664 . . . . . . . B 4 TYR CA 1 31121 1 429 . 2 . 2 4 4 TYR N N 15 116.756 . . . . . . . B 4 TYR N 1 31121 1 430 . 2 . 2 5 5 ILE H H 1 7.819 . . . . . . . B 5 ILE HN 1 31121 1 431 . 2 . 2 5 5 ILE C C 13 178.301 . . . . . . . B 5 ILE C 1 31121 1 432 . 2 . 2 5 5 ILE CA C 13 64.318 . . . . . . . B 5 ILE CA 1 31121 1 433 . 2 . 2 5 5 ILE N N 15 121.561 . . . . . . . B 5 ILE N 1 31121 1 434 . 2 . 2 6 6 TYR H H 1 6.971 . . . . . . . B 6 TYR HN 1 31121 1 435 . 2 . 2 6 6 TYR CA C 13 61.162 . . . . . . . B 6 TYR CA 1 31121 1 436 . 2 . 2 6 6 TYR N N 15 119.352 . . . . . . . B 6 TYR N 1 31121 1 437 . 2 . 2 7 7 LEU C C 13 178.860 . . . . . . . B 7 LEU C 1 31121 1 438 . 2 . 2 8 8 GLY H H 1 8.784 . . . . . . . B 8 GLY HN 1 31121 1 439 . 2 . 2 8 8 GLY C C 13 175.762 . . . . . . . B 8 GLY C 1 31121 1 440 . 2 . 2 8 8 GLY CA C 13 47.136 . . . . . . . B 8 GLY CA 1 31121 1 441 . 2 . 2 8 8 GLY N N 15 106.793 . . . . . . . B 8 GLY N 1 31121 1 442 . 2 . 2 9 9 GLY H H 1 8.779 . . . . . . . B 9 GLY HN 1 31121 1 443 . 2 . 2 9 9 GLY C C 13 174.423 . . . . . . . B 9 GLY C 1 31121 1 444 . 2 . 2 9 9 GLY CA C 13 47.412 . . . . . . . B 9 GLY CA 1 31121 1 445 . 2 . 2 9 9 GLY N N 15 109.877 . . . . . . . B 9 GLY N 1 31121 1 446 . 2 . 2 10 10 ALA H H 1 8.828 . . . . . . . B 10 ALA HN 1 31121 1 447 . 2 . 2 10 10 ALA C C 13 181.691 . . . . . . . B 10 ALA C 1 31121 1 448 . 2 . 2 10 10 ALA CA C 13 55.219 . . . . . . . B 10 ALA CA 1 31121 1 449 . 2 . 2 10 10 ALA N N 15 125.161 . . . . . . . B 10 ALA N 1 31121 1 450 . 2 . 2 11 11 ILE H H 1 8.193 . . . . . . . B 11 ILE HN 1 31121 1 451 . 2 . 2 11 11 ILE C C 13 177.225 . . . . . . . B 11 ILE C 1 31121 1 452 . 2 . 2 11 11 ILE CA C 13 64.467 . . . . . . . B 11 ILE CA 1 31121 1 453 . 2 . 2 11 11 ILE N N 15 120.514 . . . . . . . B 11 ILE N 1 31121 1 454 . 2 . 2 12 12 LEU H H 1 8.426 . . . . . . . B 12 LEU HN 1 31121 1 455 . 2 . 2 12 12 LEU C C 13 178.330 . . . . . . . B 12 LEU C 1 31121 1 456 . 2 . 2 12 12 LEU CA C 13 58.136 . . . . . . . B 12 LEU CA 1 31121 1 457 . 2 . 2 12 12 LEU N N 15 121.131 . . . . . . . B 12 LEU N 1 31121 1 458 . 2 . 2 13 13 ALA H H 1 8.702 . . . . . . . B 13 ALA HN 1 31121 1 459 . 2 . 2 13 13 ALA C C 13 179.293 . . . . . . . B 13 ALA C 1 31121 1 460 . 2 . 2 13 13 ALA CA C 13 55.389 . . . . . . . B 13 ALA CA 1 31121 1 461 . 2 . 2 13 13 ALA N N 15 119.286 . . . . . . . B 13 ALA N 1 31121 1 462 . 2 . 2 14 14 GLN H H 1 7.625 . . . . . . . B 14 GLN HN 1 31121 1 463 . 2 . 2 14 14 GLN C C 13 177.691 . . . . . . . B 14 GLN C 1 31121 1 464 . 2 . 2 14 14 GLN CA C 13 59.674 . . . . . . . B 14 GLN CA 1 31121 1 465 . 2 . 2 14 14 GLN N N 15 117.096 . . . . . . . B 14 GLN N 1 31121 1 466 . 2 . 2 15 15 VAL H H 1 8.303 . . . . . . . B 15 VAL HN 1 31121 1 467 . 2 . 2 15 15 VAL C C 13 179.057 . . . . . . . B 15 VAL C 1 31121 1 468 . 2 . 2 15 15 VAL CA C 13 66.227 . . . . . . . B 15 VAL CA 1 31121 1 469 . 2 . 2 15 15 VAL N N 15 121.233 . . . . . . . B 15 VAL N 1 31121 1 470 . 2 . 2 16 16 ILE H H 1 8.584 . . . . . . . B 16 ILE HN 1 31121 1 471 . 2 . 2 16 16 ILE C C 13 177.903 . . . . . . . B 16 ILE C 1 31121 1 472 . 2 . 2 16 16 ILE CA C 13 65.075 . . . . . . . B 16 ILE CA 1 31121 1 473 . 2 . 2 16 16 ILE N N 15 122.431 . . . . . . . B 16 ILE N 1 31121 1 474 . 2 . 2 17 17 GLY H H 1 8.367 . . . . . . . B 17 GLY HN 1 31121 1 475 . 2 . 2 17 17 GLY C C 13 174.381 . . . . . . . B 17 GLY C 1 31121 1 476 . 2 . 2 17 17 GLY CA C 13 47.742 . . . . . . . B 17 GLY CA 1 31121 1 477 . 2 . 2 17 17 GLY N N 15 108.007 . . . . . . . B 17 GLY N 1 31121 1 478 . 2 . 2 18 18 THR H H 1 8.736 . . . . . . . B 18 THR HN 1 31121 1 479 . 2 . 2 18 18 THR CA C 13 65.988 . . . . . . . B 18 THR CA 1 31121 1 480 . 2 . 2 18 18 THR N N 15 120.043 . . . . . . . B 18 THR N 1 31121 1 481 . 2 . 2 19 19 THR C C 13 176.193 . . . . . . . B 19 THR C 1 31121 1 482 . 2 . 2 19 19 THR CA C 13 67.622 . . . . . . . B 19 THR CA 1 31121 1 483 . 2 . 2 20 20 LEU H H 1 8.181 . . . . . . . B 20 LEU HN 1 31121 1 484 . 2 . 2 20 20 LEU C C 13 178.871 . . . . . . . B 20 LEU C 1 31121 1 485 . 2 . 2 20 20 LEU CA C 13 57.894 . . . . . . . B 20 LEU CA 1 31121 1 486 . 2 . 2 20 20 LEU N N 15 120.823 . . . . . . . B 20 LEU N 1 31121 1 487 . 2 . 2 21 21 MET H H 1 8.122 . . . . . . . B 21 MET HN 1 31121 1 488 . 2 . 2 21 21 MET C C 13 181.157 . . . . . . . B 21 MET C 1 31121 1 489 . 2 . 2 21 21 MET CA C 13 59.033 . . . . . . . B 21 MET CA 1 31121 1 490 . 2 . 2 21 21 MET N N 15 121.097 . . . . . . . B 21 MET N 1 31121 1 491 . 2 . 2 22 22 LYS H H 1 7.664 . . . . . . . B 22 LYS HN 1 31121 1 492 . 2 . 2 22 22 LYS C C 13 178.153 . . . . . . . B 22 LYS C 1 31121 1 493 . 2 . 2 22 22 LYS CA C 13 58.502 . . . . . . . B 22 LYS CA 1 31121 1 494 . 2 . 2 22 22 LYS CB C 13 30.505 . . . . . . . B 22 LYS CB 1 31121 1 495 . 2 . 2 22 22 LYS N N 15 123.073 . . . . . . . B 22 LYS N 1 31121 1 496 . 2 . 2 23 23 PHE H H 1 7.524 . . . . . . . B 23 PHE HN 1 31121 1 497 . 2 . 2 23 23 PHE C C 13 175.583 . . . . . . . B 23 PHE C 1 31121 1 498 . 2 . 2 23 23 PHE CA C 13 58.552 . . . . . . . B 23 PHE CA 1 31121 1 499 . 2 . 2 23 23 PHE CB C 13 37.834 . . . . . . . B 23 PHE CB 1 31121 1 500 . 2 . 2 23 23 PHE N N 15 117.911 . . . . . . . B 23 PHE N 1 31121 1 501 . 2 . 2 24 24 SER H H 1 7.868 . . . . . . . B 24 SER HN 1 31121 1 502 . 2 . 2 24 24 SER C C 13 173.757 . . . . . . . B 24 SER C 1 31121 1 503 . 2 . 2 24 24 SER CA C 13 60.075 . . . . . . . B 24 SER CA 1 31121 1 504 . 2 . 2 24 24 SER N N 15 115.200 . . . . . . . B 24 SER N 1 31121 1 505 . 2 . 2 25 25 GLU H H 1 8.072 . . . . . . . B 25 GLU HN 1 31121 1 506 . 2 . 2 25 25 GLU C C 13 178.094 . . . . . . . B 25 GLU C 1 31121 1 507 . 2 . 2 25 25 GLU CA C 13 55.887 . . . . . . . B 25 GLU CA 1 31121 1 508 . 2 . 2 25 25 GLU CB C 13 26.238 . . . . . . . B 25 GLU CB 1 31121 1 509 . 2 . 2 25 25 GLU N N 15 122.323 . . . . . . . B 25 GLU N 1 31121 1 510 . 2 . 2 26 26 GLY H H 1 9.143 . . . . . . . B 26 GLY HN 1 31121 1 511 . 2 . 2 26 26 GLY C C 13 174.715 . . . . . . . B 26 GLY C 1 31121 1 512 . 2 . 2 26 26 GLY CA C 13 46.892 . . . . . . . B 26 GLY CA 1 31121 1 513 . 2 . 2 26 26 GLY N N 15 113.246 . . . . . . . B 26 GLY N 1 31121 1 514 . 2 . 2 27 27 PHE H H 1 7.900 . . . . . . . B 27 PHE HN 1 31121 1 515 . 2 . 2 27 27 PHE CA C 13 58.974 . . . . . . . B 27 PHE CA 1 31121 1 516 . 2 . 2 27 27 PHE CB C 13 36.015 . . . . . . . B 27 PHE CB 1 31121 1 517 . 2 . 2 27 27 PHE N N 15 114.105 . . . . . . . B 27 PHE N 1 31121 1 518 . 2 . 2 28 28 THR H H 1 7.503 . . . . . . . B 28 THR HN 1 31121 1 519 . 2 . 2 28 28 THR C C 13 175.461 . . . . . . . B 28 THR C 1 31121 1 520 . 2 . 2 28 28 THR CA C 13 61.930 . . . . . . . B 28 THR CA 1 31121 1 521 . 2 . 2 28 28 THR N N 15 102.865 . . . . . . . B 28 THR N 1 31121 1 522 . 2 . 2 29 29 ARG H H 1 7.547 . . . . . . . B 29 ARG HN 1 31121 1 523 . 2 . 2 29 29 ARG C C 13 177.848 . . . . . . . B 29 ARG C 1 31121 1 524 . 2 . 2 29 29 ARG CA C 13 54.228 . . . . . . . B 29 ARG CA 1 31121 1 525 . 2 . 2 29 29 ARG CB C 13 29.975 . . . . . . . B 29 ARG CB 1 31121 1 526 . 2 . 2 29 29 ARG N N 15 121.015 . . . . . . . B 29 ARG N 1 31121 1 527 . 2 . 2 30 30 LEU H H 1 8.930 . . . . . . . B 30 LEU HN 1 31121 1 528 . 2 . 2 30 30 LEU C C 13 177.529 . . . . . . . B 30 LEU C 1 31121 1 529 . 2 . 2 30 30 LEU CA C 13 59.628 . . . . . . . B 30 LEU CA 1 31121 1 530 . 2 . 2 30 30 LEU CB C 13 41.503 . . . . . . . B 30 LEU CB 1 31121 1 531 . 2 . 2 30 30 LEU N N 15 131.145 . . . . . . . B 30 LEU N 1 31121 1 532 . 2 . 2 31 31 TRP H H 1 9.195 . . . . . . . B 31 TRP HN 1 31121 1 533 . 2 . 2 31 31 TRP CA C 13 61.723 . . . . . . . B 31 TRP CA 1 31121 1 534 . 2 . 2 31 31 TRP CB C 13 26.255 . . . . . . . B 31 TRP CB 1 31121 1 535 . 2 . 2 31 31 TRP N N 15 118.948 . . . . . . . B 31 TRP N 1 31121 1 536 . 2 . 2 32 32 PRO C C 13 179.060 . . . . . . . B 32 PRO C 1 31121 1 537 . 2 . 2 32 32 PRO CA C 13 65.362 . . . . . . . B 32 PRO CA 1 31121 1 538 . 2 . 2 33 33 SER H H 1 7.227 . . . . . . . B 33 SER HN 1 31121 1 539 . 2 . 2 33 33 SER C C 13 175.247 . . . . . . . B 33 SER C 1 31121 1 540 . 2 . 2 33 33 SER CA C 13 63.445 . . . . . . . B 33 SER CA 1 31121 1 541 . 2 . 2 33 33 SER N N 15 115.650 . . . . . . . B 33 SER N 1 31121 1 542 . 2 . 2 34 34 VAL H H 1 8.388 . . . . . . . B 34 VAL HN 1 31121 1 543 . 2 . 2 34 34 VAL C C 13 178.497 . . . . . . . B 34 VAL C 1 31121 1 544 . 2 . 2 34 34 VAL CA C 13 66.476 . . . . . . . B 34 VAL CA 1 31121 1 545 . 2 . 2 34 34 VAL CB C 13 30.707 . . . . . . . B 34 VAL CB 1 31121 1 546 . 2 . 2 34 34 VAL N N 15 122.140 . . . . . . . B 34 VAL N 1 31121 1 547 . 2 . 2 35 35 GLY H H 1 8.797 . . . . . . . B 35 GLY HN 1 31121 1 548 . 2 . 2 35 35 GLY C C 13 174.871 . . . . . . . B 35 GLY C 1 31121 1 549 . 2 . 2 35 35 GLY CA C 13 47.786 . . . . . . . B 35 GLY CA 1 31121 1 550 . 2 . 2 35 35 GLY N N 15 105.934 . . . . . . . B 35 GLY N 1 31121 1 551 . 2 . 2 36 36 THR H H 1 8.262 . . . . . . . B 36 THR HN 1 31121 1 552 . 2 . 2 36 36 THR CA C 13 68.385 . . . . . . . B 36 THR CA 1 31121 1 553 . 2 . 2 36 36 THR N N 15 121.611 . . . . . . . B 36 THR N 1 31121 1 554 . 2 . 2 37 37 ILE H H 1 7.738 . . . . . . . B 37 ILE HN 1 31121 1 555 . 2 . 2 37 37 ILE C C 13 177.660 . . . . . . . B 37 ILE C 1 31121 1 556 . 2 . 2 37 37 ILE CA C 13 65.744 . . . . . . . B 37 ILE CA 1 31121 1 557 . 2 . 2 37 37 ILE N N 15 118.815 . . . . . . . B 37 ILE N 1 31121 1 558 . 2 . 2 38 38 ILE C C 13 177.744 . . . . . . . B 38 ILE C 1 31121 1 559 . 2 . 2 38 38 ILE CA C 13 63.924 . . . . . . . B 38 ILE CA 1 31121 1 560 . 2 . 2 39 39 CYS H H 1 8.271 . . . . . . . B 39 CYS HN 1 31121 1 561 . 2 . 2 39 39 CYS C C 13 177.825 . . . . . . . B 39 CYS C 1 31121 1 562 . 2 . 2 39 39 CYS CA C 13 65.321 . . . . . . . B 39 CYS CA 1 31121 1 563 . 2 . 2 39 39 CYS N N 15 117.050 . . . . . . . B 39 CYS N 1 31121 1 564 . 2 . 2 40 40 TYR H H 1 8.576 . . . . . . . B 40 TYR HN 1 31121 1 565 . 2 . 2 40 40 TYR CA C 13 58.663 . . . . . . . B 40 TYR CA 1 31121 1 566 . 2 . 2 40 40 TYR N N 15 118.949 . . . . . . . B 40 TYR N 1 31121 1 567 . 2 . 2 41 41 CYS C C 13 179.066 . . . . . . . B 41 CYS C 1 31121 1 568 . 2 . 2 41 41 CYS CA C 13 64.911 . . . . . . . B 41 CYS CA 1 31121 1 569 . 2 . 2 42 42 ALA H H 1 8.364 . . . . . . . B 42 ALA HN 1 31121 1 570 . 2 . 2 42 42 ALA C C 13 178.773 . . . . . . . B 42 ALA C 1 31121 1 571 . 2 . 2 42 42 ALA CA C 13 55.191 . . . . . . . B 42 ALA CA 1 31121 1 572 . 2 . 2 42 42 ALA N N 15 122.002 . . . . . . . B 42 ALA N 1 31121 1 573 . 2 . 2 43 43 SER H H 1 8.326 . . . . . . . B 43 SER HN 1 31121 1 574 . 2 . 2 43 43 SER C C 13 177.557 . . . . . . . B 43 SER C 1 31121 1 575 . 2 . 2 43 43 SER CA C 13 62.339 . . . . . . . B 43 SER CA 1 31121 1 576 . 2 . 2 43 43 SER N N 15 112.697 . . . . . . . B 43 SER N 1 31121 1 577 . 2 . 2 44 44 PHE H H 1 8.553 . . . . . . . B 44 PHE HN 1 31121 1 578 . 2 . 2 44 44 PHE C C 13 175.454 . . . . . . . B 44 PHE C 1 31121 1 579 . 2 . 2 44 44 PHE CA C 13 62.974 . . . . . . . B 44 PHE CA 1 31121 1 580 . 2 . 2 44 44 PHE N N 15 121.652 . . . . . . . B 44 PHE N 1 31121 1 581 . 2 . 2 45 45 TRP H H 1 8.058 . . . . . . . B 45 TRP HN 1 31121 1 582 . 2 . 2 45 45 TRP CA C 13 56.946 . . . . . . . B 45 TRP CA 1 31121 1 583 . 2 . 2 45 45 TRP N N 15 123.662 . . . . . . . B 45 TRP N 1 31121 1 584 . 2 . 2 46 46 LEU C C 13 179.356 . . . . . . . B 46 LEU C 1 31121 1 585 . 2 . 2 47 47 LEU H H 1 8.580 . . . . . . . B 47 LEU HN 1 31121 1 586 . 2 . 2 47 47 LEU C C 13 179.208 . . . . . . . B 47 LEU C 1 31121 1 587 . 2 . 2 47 47 LEU CA C 13 57.527 . . . . . . . B 47 LEU CA 1 31121 1 588 . 2 . 2 47 47 LEU N N 15 122.436 . . . . . . . B 47 LEU N 1 31121 1 589 . 2 . 2 48 48 ALA H H 1 8.431 . . . . . . . B 48 ALA HN 1 31121 1 590 . 2 . 2 48 48 ALA C C 13 180.622 . . . . . . . B 48 ALA C 1 31121 1 591 . 2 . 2 48 48 ALA CA C 13 55.156 . . . . . . . B 48 ALA CA 1 31121 1 592 . 2 . 2 48 48 ALA CB C 13 17.703 . . . . . . . B 48 ALA CB 1 31121 1 593 . 2 . 2 48 48 ALA N N 15 121.460 . . . . . . . B 48 ALA N 1 31121 1 594 . 2 . 2 49 49 GLN H H 1 7.295 . . . . . . . B 49 GLN HN 1 31121 1 595 . 2 . 2 49 49 GLN CA C 13 56.106 . . . . . . . B 49 GLN CA 1 31121 1 596 . 2 . 2 49 49 GLN N N 15 115.082 . . . . . . . B 49 GLN N 1 31121 1 597 . 2 . 2 50 50 THR C C 13 177.020 . . . . . . . B 50 THR C 1 31121 1 598 . 2 . 2 51 51 LEU H H 1 6.983 . . . . . . . B 51 LEU HN 1 31121 1 599 . 2 . 2 51 51 LEU C C 13 176.525 . . . . . . . B 51 LEU C 1 31121 1 600 . 2 . 2 51 51 LEU CA C 13 55.585 . . . . . . . B 51 LEU CA 1 31121 1 601 . 2 . 2 51 51 LEU N N 15 118.132 . . . . . . . B 51 LEU N 1 31121 1 602 . 2 . 2 52 52 ALA H H 1 6.990 . . . . . . . B 52 ALA HN 1 31121 1 603 . 2 . 2 52 52 ALA C C 13 177.426 . . . . . . . B 52 ALA C 1 31121 1 604 . 2 . 2 52 52 ALA CA C 13 52.996 . . . . . . . B 52 ALA CA 1 31121 1 605 . 2 . 2 52 52 ALA N N 15 119.837 . . . . . . . B 52 ALA N 1 31121 1 606 . 2 . 2 53 53 TYR H H 1 7.471 . . . . . . . B 53 TYR HN 1 31121 1 607 . 2 . 2 53 53 TYR C C 13 174.712 . . . . . . . B 53 TYR C 1 31121 1 608 . 2 . 2 53 53 TYR CA C 13 57.878 . . . . . . . B 53 TYR CA 1 31121 1 609 . 2 . 2 53 53 TYR N N 15 113.127 . . . . . . . B 53 TYR N 1 31121 1 610 . 2 . 2 54 54 ILE H H 1 7.719 . . . . . . . B 54 ILE HN 1 31121 1 611 . 2 . 2 54 54 ILE CA C 13 57.264 . . . . . . . B 54 ILE CA 1 31121 1 612 . 2 . 2 54 54 ILE N N 15 119.243 . . . . . . . B 54 ILE N 1 31121 1 613 . 2 . 2 55 55 PRO C C 13 177.319 . . . . . . . B 55 PRO C 1 31121 1 614 . 2 . 2 55 55 PRO CA C 13 62.998 . . . . . . . B 55 PRO CA 1 31121 1 615 . 2 . 2 56 56 THR H H 1 9.084 . . . . . . . B 56 THR HN 1 31121 1 616 . 2 . 2 56 56 THR C C 13 176.504 . . . . . . . B 56 THR C 1 31121 1 617 . 2 . 2 56 56 THR CA C 13 66.632 . . . . . . . B 56 THR CA 1 31121 1 618 . 2 . 2 56 56 THR N N 15 123.998 . . . . . . . B 56 THR N 1 31121 1 619 . 2 . 2 57 57 GLY H H 1 10.095 . . . . . . . B 57 GLY HN 1 31121 1 620 . 2 . 2 57 57 GLY C C 13 175.402 . . . . . . . B 57 GLY C 1 31121 1 621 . 2 . 2 57 57 GLY CA C 13 47.329 . . . . . . . B 57 GLY CA 1 31121 1 622 . 2 . 2 57 57 GLY N N 15 107.454 . . . . . . . B 57 GLY N 1 31121 1 623 . 2 . 2 58 58 ILE H H 1 6.534 . . . . . . . B 58 ILE HN 1 31121 1 624 . 2 . 2 58 58 ILE C C 13 177.331 . . . . . . . B 58 ILE C 1 31121 1 625 . 2 . 2 58 58 ILE CA C 13 64.673 . . . . . . . B 58 ILE CA 1 31121 1 626 . 2 . 2 58 58 ILE N N 15 118.440 . . . . . . . B 58 ILE N 1 31121 1 627 . 2 . 2 59 59 ALA H H 1 8.024 . . . . . . . B 59 ALA HN 1 31121 1 628 . 2 . 2 59 59 ALA C C 13 178.611 . . . . . . . B 59 ALA C 1 31121 1 629 . 2 . 2 59 59 ALA CA C 13 55.463 . . . . . . . B 59 ALA CA 1 31121 1 630 . 2 . 2 59 59 ALA CB C 13 19.937 . . . . . . . B 59 ALA CB 1 31121 1 631 . 2 . 2 59 59 ALA N N 15 122.076 . . . . . . . B 59 ALA N 1 31121 1 632 . 2 . 2 60 60 TYR H H 1 8.908 . . . . . . . B 60 TYR HN 1 31121 1 633 . 2 . 2 60 60 TYR C C 13 174.998 . . . . . . . B 60 TYR C 1 31121 1 634 . 2 . 2 60 60 TYR CA C 13 61.685 . . . . . . . B 60 TYR CA 1 31121 1 635 . 2 . 2 60 60 TYR N N 15 118.135 . . . . . . . B 60 TYR N 1 31121 1 636 . 2 . 2 61 61 ALA H H 1 8.230 . . . . . . . B 61 ALA HN 1 31121 1 637 . 2 . 2 61 61 ALA C C 13 179.425 . . . . . . . B 61 ALA C 1 31121 1 638 . 2 . 2 61 61 ALA CA C 13 55.172 . . . . . . . B 61 ALA CA 1 31121 1 639 . 2 . 2 61 61 ALA N N 15 123.605 . . . . . . . B 61 ALA N 1 31121 1 640 . 2 . 2 62 62 ILE H H 1 8.514 . . . . . . . B 62 ILE HN 1 31121 1 641 . 2 . 2 62 62 ILE C C 13 177.528 . . . . . . . B 62 ILE C 1 31121 1 642 . 2 . 2 62 62 ILE CA C 13 66.251 . . . . . . . B 62 ILE CA 1 31121 1 643 . 2 . 2 62 62 ILE N N 15 117.887 . . . . . . . B 62 ILE N 1 31121 1 644 . 2 . 2 63 63 TRP H H 1 8.963 . . . . . . . B 63 TRP HN 1 31121 1 645 . 2 . 2 63 63 TRP HE1 H 1 8.676 . . . . . . . B 63 TRP HE1 1 31121 1 646 . 2 . 2 63 63 TRP C C 13 178.227 . . . . . . . B 63 TRP C 1 31121 1 647 . 2 . 2 63 63 TRP CA C 13 60.334 . . . . . . . B 63 TRP CA 1 31121 1 648 . 2 . 2 63 63 TRP N N 15 121.803 . . . . . . . B 63 TRP N 1 31121 1 649 . 2 . 2 63 63 TRP NE1 N 15 124.872 . . . . . . . B 63 TRP NE1 1 31121 1 650 . 2 . 2 64 64 SER H H 1 8.208 . . . . . . . B 64 SER HN 1 31121 1 651 . 2 . 2 64 64 SER C C 13 178.140 . . . . . . . B 64 SER C 1 31121 1 652 . 2 . 2 64 64 SER CA C 13 60.424 . . . . . . . B 64 SER CA 1 31121 1 653 . 2 . 2 64 64 SER N N 15 111.963 . . . . . . . B 64 SER N 1 31121 1 654 . 2 . 2 65 65 GLY H H 1 8.586 . . . . . . . B 65 GLY HN 1 31121 1 655 . 2 . 2 65 65 GLY C C 13 174.638 . . . . . . . B 65 GLY C 1 31121 1 656 . 2 . 2 65 65 GLY CA C 13 46.592 . . . . . . . B 65 GLY CA 1 31121 1 657 . 2 . 2 65 65 GLY N N 15 109.680 . . . . . . . B 65 GLY N 1 31121 1 658 . 2 . 2 66 66 VAL H H 1 9.128 . . . . . . . B 66 VAL HN 1 31121 1 659 . 2 . 2 66 66 VAL C C 13 177.961 . . . . . . . B 66 VAL C 1 31121 1 660 . 2 . 2 66 66 VAL CA C 13 66.257 . . . . . . . B 66 VAL CA 1 31121 1 661 . 2 . 2 66 66 VAL N N 15 121.547 . . . . . . . B 66 VAL N 1 31121 1 662 . 2 . 2 67 67 GLY H H 1 7.322 . . . . . . . B 67 GLY HN 1 31121 1 663 . 2 . 2 67 67 GLY C C 13 174.351 . . . . . . . B 67 GLY C 1 31121 1 664 . 2 . 2 67 67 GLY CA C 13 47.582 . . . . . . . B 67 GLY CA 1 31121 1 665 . 2 . 2 67 67 GLY N N 15 105.610 . . . . . . . B 67 GLY N 1 31121 1 666 . 2 . 2 68 68 ILE H H 1 6.802 . . . . . . . B 68 ILE HN 1 31121 1 667 . 2 . 2 68 68 ILE C C 13 178.045 . . . . . . . B 68 ILE C 1 31121 1 668 . 2 . 2 68 68 ILE CA C 13 61.255 . . . . . . . B 68 ILE CA 1 31121 1 669 . 2 . 2 68 68 ILE N N 15 118.749 . . . . . . . B 68 ILE N 1 31121 1 670 . 2 . 2 69 69 VAL H H 1 7.360 . . . . . . . B 69 VAL HN 1 31121 1 671 . 2 . 2 69 69 VAL C C 13 177.095 . . . . . . . B 69 VAL C 1 31121 1 672 . 2 . 2 69 69 VAL CA C 13 66.710 . . . . . . . B 69 VAL CA 1 31121 1 673 . 2 . 2 69 69 VAL N N 15 123.658 . . . . . . . B 69 VAL N 1 31121 1 674 . 2 . 2 70 70 LEU H H 1 7.962 . . . . . . . B 70 LEU HN 1 31121 1 675 . 2 . 2 70 70 LEU C C 13 178.640 . . . . . . . B 70 LEU C 1 31121 1 676 . 2 . 2 70 70 LEU CA C 13 57.800 . . . . . . . B 70 LEU CA 1 31121 1 677 . 2 . 2 70 70 LEU N N 15 117.118 . . . . . . . B 70 LEU N 1 31121 1 678 . 2 . 2 71 71 ILE H H 1 8.062 . . . . . . . B 71 ILE HN 1 31121 1 679 . 2 . 2 71 71 ILE C C 13 178.254 . . . . . . . B 71 ILE C 1 31121 1 680 . 2 . 2 71 71 ILE CA C 13 64.440 . . . . . . . B 71 ILE CA 1 31121 1 681 . 2 . 2 71 71 ILE N N 15 118.772 . . . . . . . B 71 ILE N 1 31121 1 682 . 2 . 2 72 72 SER H H 1 7.954 . . . . . . . B 72 SER HN 1 31121 1 683 . 2 . 2 72 72 SER CA C 13 62.646 . . . . . . . B 72 SER CA 1 31121 1 684 . 2 . 2 72 72 SER N N 15 118.719 . . . . . . . B 72 SER N 1 31121 1 685 . 2 . 2 73 73 LEU C C 13 179.460 . . . . . . . B 73 LEU C 1 31121 1 686 . 2 . 2 74 74 LEU H H 1 8.517 . . . . . . . B 74 LEU HN 1 31121 1 687 . 2 . 2 74 74 LEU C C 13 179.300 . . . . . . . B 74 LEU C 1 31121 1 688 . 2 . 2 74 74 LEU CA C 13 57.943 . . . . . . . B 74 LEU CA 1 31121 1 689 . 2 . 2 74 74 LEU N N 15 120.037 . . . . . . . B 74 LEU N 1 31121 1 690 . 2 . 2 75 75 SER H H 1 8.456 . . . . . . . B 75 SER HN 1 31121 1 691 . 2 . 2 75 75 SER C C 13 176.775 . . . . . . . B 75 SER C 1 31121 1 692 . 2 . 2 75 75 SER CA C 13 62.174 . . . . . . . B 75 SER CA 1 31121 1 693 . 2 . 2 75 75 SER N N 15 117.233 . . . . . . . B 75 SER N 1 31121 1 694 . 2 . 2 76 76 TRP H H 1 7.863 . . . . . . . B 76 TRP HN 1 31121 1 695 . 2 . 2 76 76 TRP C C 13 177.986 . . . . . . . B 76 TRP C 1 31121 1 696 . 2 . 2 76 76 TRP CA C 13 59.049 . . . . . . . B 76 TRP CA 1 31121 1 697 . 2 . 2 76 76 TRP N N 15 124.441 . . . . . . . B 76 TRP N 1 31121 1 698 . 2 . 2 77 77 GLY H H 1 8.701 . . . . . . . B 77 GLY HN 1 31121 1 699 . 2 . 2 77 77 GLY C C 13 173.645 . . . . . . . B 77 GLY C 1 31121 1 700 . 2 . 2 77 77 GLY CA C 13 46.719 . . . . . . . B 77 GLY CA 1 31121 1 701 . 2 . 2 77 77 GLY N N 15 105.575 . . . . . . . B 77 GLY N 1 31121 1 702 . 2 . 2 78 78 PHE H H 1 8.150 . . . . . . . B 78 PHE HN 1 31121 1 703 . 2 . 2 78 78 PHE C C 13 176.132 . . . . . . . B 78 PHE C 1 31121 1 704 . 2 . 2 78 78 PHE CA C 13 58.177 . . . . . . . B 78 PHE CA 1 31121 1 705 . 2 . 2 78 78 PHE N N 15 113.452 . . . . . . . B 78 PHE N 1 31121 1 706 . 2 . 2 79 79 PHE H H 1 7.170 . . . . . . . B 79 PHE HN 1 31121 1 707 . 2 . 2 79 79 PHE C C 13 176.931 . . . . . . . B 79 PHE C 1 31121 1 708 . 2 . 2 79 79 PHE CA C 13 56.737 . . . . . . . B 79 PHE CA 1 31121 1 709 . 2 . 2 79 79 PHE N N 15 114.385 . . . . . . . B 79 PHE N 1 31121 1 710 . 2 . 2 80 80 GLY H H 1 7.917 . . . . . . . B 80 GLY HN 1 31121 1 711 . 2 . 2 80 80 GLY C C 13 174.682 . . . . . . . B 80 GLY C 1 31121 1 712 . 2 . 2 80 80 GLY CA C 13 46.433 . . . . . . . B 80 GLY CA 1 31121 1 713 . 2 . 2 80 80 GLY N N 15 109.127 . . . . . . . B 80 GLY N 1 31121 1 714 . 2 . 2 81 81 GLN H H 1 7.696 . . . . . . . B 81 GLN HN 1 31121 1 715 . 2 . 2 81 81 GLN C C 13 175.003 . . . . . . . B 81 GLN C 1 31121 1 716 . 2 . 2 81 81 GLN CA C 13 54.945 . . . . . . . B 81 GLN CA 1 31121 1 717 . 2 . 2 81 81 GLN CB C 13 28.247 . . . . . . . B 81 GLN CB 1 31121 1 718 . 2 . 2 81 81 GLN N N 15 120.588 . . . . . . . B 81 GLN N 1 31121 1 719 . 2 . 2 82 82 ARG H H 1 8.234 . . . . . . . B 82 ARG HN 1 31121 1 720 . 2 . 2 82 82 ARG C C 13 176.607 . . . . . . . B 82 ARG C 1 31121 1 721 . 2 . 2 82 82 ARG CA C 13 55.727 . . . . . . . B 82 ARG CA 1 31121 1 722 . 2 . 2 82 82 ARG CB C 13 30.149 . . . . . . . B 82 ARG CB 1 31121 1 723 . 2 . 2 82 82 ARG N N 15 123.992 . . . . . . . B 82 ARG N 1 31121 1 724 . 2 . 2 83 83 LEU H H 1 8.116 . . . . . . . B 83 LEU HN 1 31121 1 725 . 2 . 2 83 83 LEU C C 13 174.700 . . . . . . . B 83 LEU C 1 31121 1 726 . 2 . 2 83 83 LEU CA C 13 53.793 . . . . . . . B 83 LEU CA 1 31121 1 727 . 2 . 2 83 83 LEU CB C 13 41.952 . . . . . . . B 83 LEU CB 1 31121 1 728 . 2 . 2 83 83 LEU N N 15 124.408 . . . . . . . B 83 LEU N 1 31121 1 729 . 2 . 2 84 84 ASP H H 1 7.415 . . . . . . . B 84 ASP HN 1 31121 1 730 . 2 . 2 84 84 ASP C C 13 175.292 . . . . . . . B 84 ASP C 1 31121 1 731 . 2 . 2 84 84 ASP CA C 13 51.018 . . . . . . . B 84 ASP CA 1 31121 1 732 . 2 . 2 84 84 ASP CB C 13 41.775 . . . . . . . B 84 ASP CB 1 31121 1 733 . 2 . 2 84 84 ASP N N 15 120.773 . . . . . . . B 84 ASP N 1 31121 1 734 . 2 . 2 85 85 LEU H H 1 8.694 . . . . . . . B 85 LEU HN 1 31121 1 735 . 2 . 2 85 85 LEU CA C 13 59.242 . . . . . . . B 85 LEU CA 1 31121 1 736 . 2 . 2 85 85 LEU CB C 13 38.225 . . . . . . . B 85 LEU CB 1 31121 1 737 . 2 . 2 85 85 LEU N N 15 118.932 . . . . . . . B 85 LEU N 1 31121 1 738 . 2 . 2 86 86 PRO C C 13 177.537 . . . . . . . B 86 PRO C 1 31121 1 739 . 2 . 2 86 86 PRO CA C 13 66.273 . . . . . . . B 86 PRO CA 1 31121 1 740 . 2 . 2 86 86 PRO CB C 13 30.688 . . . . . . . B 86 PRO CB 1 31121 1 741 . 2 . 2 87 87 ALA H H 1 7.481 . . . . . . . B 87 ALA HN 1 31121 1 742 . 2 . 2 87 87 ALA C C 13 179.362 . . . . . . . B 87 ALA C 1 31121 1 743 . 2 . 2 87 87 ALA CA C 13 55.395 . . . . . . . B 87 ALA CA 1 31121 1 744 . 2 . 2 87 87 ALA CB C 13 17.330 . . . . . . . B 87 ALA CB 1 31121 1 745 . 2 . 2 87 87 ALA N N 15 117.850 . . . . . . . B 87 ALA N 1 31121 1 746 . 2 . 2 88 88 ILE H H 1 7.877 . . . . . . . B 88 ILE HN 1 31121 1 747 . 2 . 2 88 88 ILE C C 13 178.353 . . . . . . . B 88 ILE C 1 31121 1 748 . 2 . 2 88 88 ILE CA C 13 64.505 . . . . . . . B 88 ILE CA 1 31121 1 749 . 2 . 2 88 88 ILE N N 15 117.988 . . . . . . . B 88 ILE N 1 31121 1 750 . 2 . 2 89 89 ILE H H 1 8.639 . . . . . . . B 89 ILE HN 1 31121 1 751 . 2 . 2 89 89 ILE C C 13 178.467 . . . . . . . B 89 ILE C 1 31121 1 752 . 2 . 2 89 89 ILE CA C 13 64.268 . . . . . . . B 89 ILE CA 1 31121 1 753 . 2 . 2 89 89 ILE N N 15 119.737 . . . . . . . B 89 ILE N 1 31121 1 754 . 2 . 2 90 90 GLY H H 1 8.804 . . . . . . . B 90 GLY HN 1 31121 1 755 . 2 . 2 90 90 GLY C C 13 175.574 . . . . . . . B 90 GLY C 1 31121 1 756 . 2 . 2 90 90 GLY CA C 13 47.646 . . . . . . . B 90 GLY CA 1 31121 1 757 . 2 . 2 90 90 GLY N N 15 107.637 . . . . . . . B 90 GLY N 1 31121 1 758 . 2 . 2 91 91 MET H H 1 8.473 . . . . . . . B 91 MET HN 1 31121 1 759 . 2 . 2 91 91 MET CA C 13 59.936 . . . . . . . B 91 MET CA 1 31121 1 760 . 2 . 2 91 91 MET N N 15 120.031 . . . . . . . B 91 MET N 1 31121 1 761 . 2 . 2 95 95 CYS C C 13 176.639 . . . . . . . B 95 CYS C 1 31121 1 762 . 2 . 2 95 95 CYS CA C 13 65.355 . . . . . . . B 95 CYS CA 1 31121 1 763 . 2 . 2 96 96 ALA H H 1 8.450 . . . . . . . B 96 ALA HN 1 31121 1 764 . 2 . 2 96 96 ALA CA C 13 54.962 . . . . . . . B 96 ALA CA 1 31121 1 765 . 2 . 2 96 96 ALA N N 15 120.300 . . . . . . . B 96 ALA N 1 31121 1 766 . 2 . 2 100 100 ILE C C 13 178.404 . . . . . . . B 100 ILE C 1 31121 1 767 . 2 . 2 101 101 ILE H H 1 8.411 . . . . . . . B 101 ILE HN 1 31121 1 768 . 2 . 2 101 101 ILE C C 13 177.645 . . . . . . . B 101 ILE C 1 31121 1 769 . 2 . 2 101 101 ILE CA C 13 65.553 . . . . . . . B 101 ILE CA 1 31121 1 770 . 2 . 2 101 101 ILE N N 15 119.612 . . . . . . . B 101 ILE N 1 31121 1 771 . 2 . 2 102 102 ASN H H 1 8.141 . . . . . . . B 102 ASN HN 1 31121 1 772 . 2 . 2 102 102 ASN C C 13 176.673 . . . . . . . B 102 ASN C 1 31121 1 773 . 2 . 2 102 102 ASN CA C 13 56.624 . . . . . . . B 102 ASN CA 1 31121 1 774 . 2 . 2 102 102 ASN CB C 13 39.784 . . . . . . . B 102 ASN CB 1 31121 1 775 . 2 . 2 102 102 ASN N N 15 115.656 . . . . . . . B 102 ASN N 1 31121 1 776 . 2 . 2 103 103 LEU H H 1 8.442 . . . . . . . B 103 LEU HN 1 31121 1 777 . 2 . 2 103 103 LEU C C 13 178.349 . . . . . . . B 103 LEU C 1 31121 1 778 . 2 . 2 103 103 LEU CA C 13 56.374 . . . . . . . B 103 LEU CA 1 31121 1 779 . 2 . 2 103 103 LEU N N 15 114.829 . . . . . . . B 103 LEU N 1 31121 1 780 . 2 . 2 104 104 LEU H H 1 7.794 . . . . . . . B 104 LEU HN 1 31121 1 781 . 2 . 2 104 104 LEU C C 13 177.109 . . . . . . . B 104 LEU C 1 31121 1 782 . 2 . 2 104 104 LEU CA C 13 54.707 . . . . . . . B 104 LEU CA 1 31121 1 783 . 2 . 2 104 104 LEU N N 15 114.380 . . . . . . . B 104 LEU N 1 31121 1 784 . 2 . 2 105 105 SER H H 1 7.515 . . . . . . . B 105 SER HN 1 31121 1 785 . 2 . 2 105 105 SER C C 13 176.429 . . . . . . . B 105 SER C 1 31121 1 786 . 2 . 2 105 105 SER CA C 13 58.165 . . . . . . . B 105 SER CA 1 31121 1 787 . 2 . 2 105 105 SER CB C 13 64.063 . . . . . . . B 105 SER CB 1 31121 1 788 . 2 . 2 105 105 SER N N 15 112.080 . . . . . . . B 105 SER N 1 31121 1 789 . 2 . 2 106 106 ARG H H 1 10.057 . . . . . . . B 106 ARG HN 1 31121 1 790 . 2 . 2 106 106 ARG C C 13 177.089 . . . . . . . B 106 ARG C 1 31121 1 791 . 2 . 2 106 106 ARG CA C 13 54.861 . . . . . . . B 106 ARG CA 1 31121 1 792 . 2 . 2 106 106 ARG N N 15 129.653 . . . . . . . B 106 ARG N 1 31121 1 793 . 2 . 2 107 107 SER H H 1 8.465 . . . . . . . B 107 SER HN 1 31121 1 794 . 2 . 2 107 107 SER C C 13 173.527 . . . . . . . B 107 SER C 1 31121 1 795 . 2 . 2 107 107 SER CA C 13 59.784 . . . . . . . B 107 SER CA 1 31121 1 796 . 2 . 2 107 107 SER CB C 13 63.476 . . . . . . . B 107 SER CB 1 31121 1 797 . 2 . 2 107 107 SER N N 15 117.871 . . . . . . . B 107 SER N 1 31121 1 798 . 2 . 2 108 108 THR H H 1 7.620 . . . . . . . B 108 THR HN 1 31121 1 799 . 2 . 2 108 108 THR CA C 13 58.312 . . . . . . . B 108 THR CA 1 31121 1 800 . 2 . 2 108 108 THR CB C 13 69.465 . . . . . . . B 108 THR CB 1 31121 1 801 . 2 . 2 108 108 THR N N 15 114.695 . . . . . . . B 108 THR N 1 31121 1 802 . 2 . 2 109 109 PRO C C 13 175.774 . . . . . . . B 109 PRO C 1 31121 1 803 . 2 . 2 109 109 PRO CA C 13 63.090 . . . . . . . B 109 PRO CA 1 31121 1 804 . 2 . 2 109 109 PRO CB C 13 30.984 . . . . . . . B 109 PRO CB 1 31121 1 805 . 2 . 2 110 110 HIS H H 1 7.852 . . . . . . . B 110 HIS HN 1 31121 1 806 . 2 . 2 110 110 HIS CA C 13 56.650 . . . . . . . B 110 HIS CA 1 31121 1 807 . 2 . 2 110 110 HIS CB C 13 29.836 . . . . . . . B 110 HIS CB 1 31121 1 808 . 2 . 2 110 110 HIS N N 15 123.880 . . . . . . . B 110 HIS N 1 31121 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 31121 _Assigned_chem_shift_list.ID 2 _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-13C HSQC' . . . 31121 2 2 '2D 1H-15N TROSY' . . . 31121 2 3 '2D 1H-13C HSQC' . . . 31121 2 4 '2D 1H-15N TROSY' . . . 31121 2 5 '2D 1H-13C HSQC' . . . 31121 2 6 '2D 1H-15N TROSY' . . . 31121 2 7 '2D 1H-13C HSQC' . . . 31121 2 8 '2D 1H-15N TROSY' . . . 31121 2 9 '2D 1H-13C HSQC' . . . 31121 2 10 '2D 1H-15N TROSY' . . . 31121 2 11 '2D 1H-13C HSQC' . . . 31121 2 12 '2D 1H-15N TROSY' . . . 31121 2 13 '2D 1H-13C HSQC' . . . 31121 2 14 '2D 1H-15N TROSY' . . . 31121 2 15 '2D 1H-13C HSQC' . . . 31121 2 16 '2D 1H-15N TROSY' . . . 31121 2 17 '2D 1H-13C HSQC' . . . 31121 2 18 '2D 1H-15N TROSY' . . . 31121 2 19 '2D 1H-13C HSQC' . . . 31121 2 20 '2D 1H-15N TROSY' . . . 31121 2 21 '2D 1H-13C HSQC' . . . 31121 2 22 '2D 1H-15N TROSY' . . . 31121 2 23 '2D 1H-13C HSQC' . . . 31121 2 24 '2D 1H-15N TROSY' . . . 31121 2 25 '2D 1H-13C HSQC' . . . 31121 2 26 '2D 1H-15N TROSY' . . . 31121 2 27 '2D 1H-13C HSQC' . . . 31121 2 28 '2D 1H-15N TROSY' . . . 31121 2 29 '3D HNCA' . . . 31121 2 30 '3D HNCA' . . . 31121 2 31 '3D HNCO' . . . 31121 2 32 '3D HNCO' . . . 31121 2 33 '3D HN(CO)CA' . . . 31121 2 34 '3D HN(CO)CA' . . . 31121 2 35 '3D 1H-13C NOESY' . . . 31121 2 36 '3D 1H-13C NOESY' . . . 31121 2 37 '3D NCACX' . . . 31121 2 38 '3D NCACX' . . . 31121 2 39 '3D NCOCX' . . . 31121 2 40 '3D NCOCX' . . . 31121 2 41 '3D CANCOCX' . . . 31121 2 42 '3D CANCOCX' . . . 31121 2 43 '3D CANCO' . . . 31121 2 44 '3D CANCO' . . . 31121 2 45 '2D 13C/13C DARR' . . . 31121 2 46 '2D 13C/13C DARR' . . . 31121 2 47 '2D 13C/13C PDSD' . . . 31121 2 48 '2D 13C/13C PDSD' . . . 31121 2 49 '2D 13C/13C PDSD' . . . 31121 2 50 '2D 13C/13C PDSD' . . . 31121 2 51 '2D 1H/15N PISEMA' . . . 31121 2 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 4 4 TYR C C 13 177.827 . . . . . . . A 4 TYR C 2 31121 2 2 . 1 . 1 4 4 TYR CA C 13 62.190 . . . . . . . A 4 TYR CA 2 31121 2 3 . 1 . 1 4 4 TYR N N 15 117.100 . . . . . . . A 4 TYR N 2 31121 2 4 . 1 . 1 5 5 ILE CA C 13 65.059 . . . . . . . A 5 ILE CA 2 31121 2 5 . 1 . 1 5 5 ILE CB C 13 37.326 . . . . . . . A 5 ILE CB 2 31121 2 6 . 1 . 1 5 5 ILE N N 15 121.648 . . . . . . . A 5 ILE N 2 31121 2 7 . 1 . 1 6 6 TYR CA C 13 62.611 . . . . . . . A 6 TYR CA 2 31121 2 8 . 1 . 1 6 6 TYR CB C 13 37.521 . . . . . . . A 6 TYR CB 2 31121 2 9 . 1 . 1 6 6 TYR N N 15 116.948 . . . . . . . A 6 TYR N 2 31121 2 10 . 1 . 1 7 7 LEU C C 13 177.983 . . . . . . . A 7 LEU C 2 31121 2 11 . 1 . 1 7 7 LEU CA C 13 57.747 . . . . . . . A 7 LEU CA 2 31121 2 12 . 1 . 1 7 7 LEU CB C 13 41.535 . . . . . . . A 7 LEU CB 2 31121 2 13 . 1 . 1 7 7 LEU N N 15 118.187 . . . . . . . A 7 LEU N 2 31121 2 14 . 1 . 1 8 8 GLY C C 13 175.103 . . . . . . . A 8 GLY C 2 31121 2 15 . 1 . 1 8 8 GLY CA C 13 47.681 . . . . . . . A 8 GLY CA 2 31121 2 16 . 1 . 1 8 8 GLY N N 15 105.222 . . . . . . . A 8 GLY N 2 31121 2 17 . 1 . 1 9 9 GLY C C 13 173.557 . . . . . . . A 9 GLY C 2 31121 2 18 . 1 . 1 9 9 GLY CA C 13 48.091 . . . . . . . A 9 GLY CA 2 31121 2 19 . 1 . 1 9 9 GLY N N 15 107.880 . . . . . . . A 9 GLY N 2 31121 2 20 . 1 . 1 10 10 ALA C C 13 180.583 . . . . . . . A 10 ALA C 2 31121 2 21 . 1 . 1 10 10 ALA CA C 13 55.572 . . . . . . . A 10 ALA CA 2 31121 2 22 . 1 . 1 10 10 ALA CB C 13 18.552 . . . . . . . A 10 ALA CB 2 31121 2 23 . 1 . 1 10 10 ALA N N 15 125.582 . . . . . . . A 10 ALA N 2 31121 2 24 . 1 . 1 11 11 ILE C C 13 177.049 . . . . . . . A 11 ILE C 2 31121 2 25 . 1 . 1 11 11 ILE CA C 13 64.494 . . . . . . . A 11 ILE CA 2 31121 2 26 . 1 . 1 11 11 ILE CB C 13 37.659 . . . . . . . A 11 ILE CB 2 31121 2 27 . 1 . 1 11 11 ILE N N 15 121.022 . . . . . . . A 11 ILE N 2 31121 2 28 . 1 . 1 12 12 LEU C C 13 177.840 . . . . . . . A 12 LEU C 2 31121 2 29 . 1 . 1 12 12 LEU CA C 13 57.699 . . . . . . . A 12 LEU CA 2 31121 2 30 . 1 . 1 12 12 LEU CB C 13 41.513 . . . . . . . A 12 LEU CB 2 31121 2 31 . 1 . 1 12 12 LEU N N 15 117.990 . . . . . . . A 12 LEU N 2 31121 2 32 . 1 . 1 13 13 ALA C C 13 179.266 . . . . . . . A 13 ALA C 2 31121 2 33 . 1 . 1 13 13 ALA CA C 13 55.649 . . . . . . . A 13 ALA CA 2 31121 2 34 . 1 . 1 13 13 ALA CB C 13 17.303 . . . . . . . A 13 ALA CB 2 31121 2 35 . 1 . 1 13 13 ALA N N 15 118.196 . . . . . . . A 13 ALA N 2 31121 2 36 . 1 . 1 14 14 GLU CA C 13 61.513 . . . . . . . A 14 GLU CA 2 31121 2 37 . 1 . 1 14 14 GLU N N 15 118.642 . . . . . . . A 14 GLU N 2 31121 2 38 . 1 . 1 15 15 VAL C C 13 179.490 . . . . . . . A 15 VAL C 2 31121 2 39 . 1 . 1 15 15 VAL CA C 13 66.076 . . . . . . . A 15 VAL CA 2 31121 2 40 . 1 . 1 15 15 VAL N N 15 117.540 . . . . . . . A 15 VAL N 2 31121 2 41 . 1 . 1 16 16 ILE C C 13 177.764 . . . . . . . A 16 ILE C 2 31121 2 42 . 1 . 1 16 16 ILE CA C 13 66.412 . . . . . . . A 16 ILE CA 2 31121 2 43 . 1 . 1 16 16 ILE CB C 13 36.155 . . . . . . . A 16 ILE CB 2 31121 2 44 . 1 . 1 16 16 ILE N N 15 122.486 . . . . . . . A 16 ILE N 2 31121 2 45 . 1 . 1 17 17 GLY C C 13 175.880 . . . . . . . A 17 GLY C 2 31121 2 46 . 1 . 1 17 17 GLY CA C 13 48.318 . . . . . . . A 17 GLY CA 2 31121 2 47 . 1 . 1 17 17 GLY N N 15 110.174 . . . . . . . A 17 GLY N 2 31121 2 48 . 1 . 1 18 18 THR C C 13 175.562 . . . . . . . A 18 THR C 2 31121 2 49 . 1 . 1 18 18 THR CA C 13 66.111 . . . . . . . A 18 THR CA 2 31121 2 50 . 1 . 1 18 18 THR CB C 13 67.474 . . . . . . . A 18 THR CB 2 31121 2 51 . 1 . 1 18 18 THR N N 15 124.555 . . . . . . . A 18 THR N 2 31121 2 52 . 1 . 1 19 19 THR C C 13 177.556 . . . . . . . A 19 THR C 2 31121 2 53 . 1 . 1 19 19 THR CA C 13 67.953 . . . . . . . A 19 THR CA 2 31121 2 54 . 1 . 1 19 19 THR N N 15 121.899 . . . . . . . A 19 THR N 2 31121 2 55 . 1 . 1 20 20 LEU C C 13 178.498 . . . . . . . A 20 LEU C 2 31121 2 56 . 1 . 1 20 20 LEU CA C 13 58.032 . . . . . . . A 20 LEU CA 2 31121 2 57 . 1 . 1 20 20 LEU CB C 13 41.364 . . . . . . . A 20 LEU CB 2 31121 2 58 . 1 . 1 20 20 LEU N N 15 122.288 . . . . . . . A 20 LEU N 2 31121 2 59 . 1 . 1 21 21 MET C C 13 182.274 . . . . . . . A 21 MET C 2 31121 2 60 . 1 . 1 21 21 MET CA C 13 58.946 . . . . . . . A 21 MET CA 2 31121 2 61 . 1 . 1 21 21 MET CB C 13 33.125 . . . . . . . A 21 MET CB 2 31121 2 62 . 1 . 1 21 21 MET N N 15 122.423 . . . . . . . A 21 MET N 2 31121 2 63 . 1 . 1 22 22 LYS C C 13 178.389 . . . . . . . A 22 LYS C 2 31121 2 64 . 1 . 1 22 22 LYS CA C 13 60.193 . . . . . . . A 22 LYS CA 2 31121 2 65 . 1 . 1 22 22 LYS CB C 13 30.735 . . . . . . . A 22 LYS CB 2 31121 2 66 . 1 . 1 22 22 LYS N N 15 125.930 . . . . . . . A 22 LYS N 2 31121 2 67 . 1 . 1 23 23 PHE C C 13 175.256 . . . . . . . A 23 PHE C 2 31121 2 68 . 1 . 1 23 23 PHE CA C 13 58.075 . . . . . . . A 23 PHE CA 2 31121 2 69 . 1 . 1 23 23 PHE CB C 13 39.831 . . . . . . . A 23 PHE CB 2 31121 2 70 . 1 . 1 23 23 PHE N N 15 120.724 . . . . . . . A 23 PHE N 2 31121 2 71 . 1 . 1 24 24 SER C C 13 173.420 . . . . . . . A 24 SER C 2 31121 2 72 . 1 . 1 24 24 SER CA C 13 60.400 . . . . . . . A 24 SER CA 2 31121 2 73 . 1 . 1 24 24 SER CB C 13 64.232 . . . . . . . A 24 SER CB 2 31121 2 74 . 1 . 1 24 24 SER N N 15 112.362 . . . . . . . A 24 SER N 2 31121 2 75 . 1 . 1 25 25 GLU C C 13 178.257 . . . . . . . A 25 GLU C 2 31121 2 76 . 1 . 1 25 25 GLU CA C 13 55.928 . . . . . . . A 25 GLU CA 2 31121 2 77 . 1 . 1 25 25 GLU CB C 13 26.387 . . . . . . . A 25 GLU CB 2 31121 2 78 . 1 . 1 25 25 GLU N N 15 120.706 . . . . . . . A 25 GLU N 2 31121 2 79 . 1 . 1 26 26 GLY C C 13 175.288 . . . . . . . A 26 GLY C 2 31121 2 80 . 1 . 1 26 26 GLY CA C 13 46.139 . . . . . . . A 26 GLY CA 2 31121 2 81 . 1 . 1 26 26 GLY N N 15 112.795 . . . . . . . A 26 GLY N 2 31121 2 82 . 1 . 1 27 27 PHE C C 13 174.105 . . . . . . . A 27 PHE C 2 31121 2 83 . 1 . 1 27 27 PHE CA C 13 60.164 . . . . . . . A 27 PHE CA 2 31121 2 84 . 1 . 1 27 27 PHE CB C 13 35.457 . . . . . . . A 27 PHE CB 2 31121 2 85 . 1 . 1 27 27 PHE N N 15 112.526 . . . . . . . A 27 PHE N 2 31121 2 86 . 1 . 1 28 28 THR C C 13 175.043 . . . . . . . A 28 THR C 2 31121 2 87 . 1 . 1 28 28 THR CA C 13 62.023 . . . . . . . A 28 THR CA 2 31121 2 88 . 1 . 1 28 28 THR CB C 13 70.666 . . . . . . . A 28 THR CB 2 31121 2 89 . 1 . 1 28 28 THR N N 15 101.856 . . . . . . . A 28 THR N 2 31121 2 90 . 1 . 1 29 29 ARG C C 13 177.707 . . . . . . . A 29 ARG C 2 31121 2 91 . 1 . 1 29 29 ARG CA C 13 54.308 . . . . . . . A 29 ARG CA 2 31121 2 92 . 1 . 1 29 29 ARG CB C 13 31.793 . . . . . . . A 29 ARG CB 2 31121 2 93 . 1 . 1 29 29 ARG N N 15 119.114 . . . . . . . A 29 ARG N 2 31121 2 94 . 1 . 1 30 30 LEU C C 13 177.165 . . . . . . . A 30 LEU C 2 31121 2 95 . 1 . 1 30 30 LEU CA C 13 59.916 . . . . . . . A 30 LEU CA 2 31121 2 96 . 1 . 1 30 30 LEU CB C 13 41.863 . . . . . . . A 30 LEU CB 2 31121 2 97 . 1 . 1 30 30 LEU N N 15 131.921 . . . . . . . A 30 LEU N 2 31121 2 98 . 1 . 1 31 31 TRP CA C 13 61.940 . . . . . . . A 31 TRP CA 2 31121 2 99 . 1 . 1 31 31 TRP N N 15 119.196 . . . . . . . A 31 TRP N 2 31121 2 100 . 1 . 1 32 32 PRO C C 13 178.207 . . . . . . . A 32 PRO C 2 31121 2 101 . 1 . 1 32 32 PRO CA C 13 65.825 . . . . . . . A 32 PRO CA 2 31121 2 102 . 1 . 1 32 32 PRO CB C 13 31.693 . . . . . . . A 32 PRO CB 2 31121 2 103 . 1 . 1 32 32 PRO N N 15 132.859 . . . . . . . A 32 PRO N 2 31121 2 104 . 1 . 1 33 33 SER C C 13 175.388 . . . . . . . A 33 SER C 2 31121 2 105 . 1 . 1 33 33 SER CA C 13 64.130 . . . . . . . A 33 SER CA 2 31121 2 106 . 1 . 1 33 33 SER CB C 13 62.596 . . . . . . . A 33 SER CB 2 31121 2 107 . 1 . 1 33 33 SER N N 15 112.720 . . . . . . . A 33 SER N 2 31121 2 108 . 1 . 1 34 34 VAL C C 13 178.125 . . . . . . . A 34 VAL C 2 31121 2 109 . 1 . 1 34 34 VAL CA C 13 67.114 . . . . . . . A 34 VAL CA 2 31121 2 110 . 1 . 1 34 34 VAL CB C 13 31.943 . . . . . . . A 34 VAL CB 2 31121 2 111 . 1 . 1 34 34 VAL N N 15 122.434 . . . . . . . A 34 VAL N 2 31121 2 112 . 1 . 1 35 35 GLY C C 13 174.895 . . . . . . . A 35 GLY C 2 31121 2 113 . 1 . 1 35 35 GLY CA C 13 48.927 . . . . . . . A 35 GLY CA 2 31121 2 114 . 1 . 1 35 35 GLY N N 15 104.783 . . . . . . . A 35 GLY N 2 31121 2 115 . 1 . 1 36 36 THR C C 13 175.316 . . . . . . . A 36 THR C 2 31121 2 116 . 1 . 1 36 36 THR CA C 13 68.856 . . . . . . . A 36 THR CA 2 31121 2 117 . 1 . 1 36 36 THR CB C 13 68.961 . . . . . . . A 36 THR CB 2 31121 2 118 . 1 . 1 36 36 THR N N 15 121.101 . . . . . . . A 36 THR N 2 31121 2 119 . 1 . 1 37 37 ILE CA C 13 66.549 . . . . . . . A 37 ILE CA 2 31121 2 120 . 1 . 1 37 37 ILE CB C 13 37.911 . . . . . . . A 37 ILE CB 2 31121 2 121 . 1 . 1 37 37 ILE N N 15 123.500 . . . . . . . A 37 ILE N 2 31121 2 122 . 1 . 1 38 38 ILE C C 13 177.941 . . . . . . . A 38 ILE C 2 31121 2 123 . 1 . 1 38 38 ILE CA C 13 66.393 . . . . . . . A 38 ILE CA 2 31121 2 124 . 1 . 1 38 38 ILE CB C 13 38.161 . . . . . . . A 38 ILE CB 2 31121 2 125 . 1 . 1 38 38 ILE N N 15 120.191 . . . . . . . A 38 ILE N 2 31121 2 126 . 1 . 1 39 39 CYS C C 13 177.904 . . . . . . . A 39 CYS C 2 31121 2 127 . 1 . 1 39 39 CYS CA C 13 65.739 . . . . . . . A 39 CYS CA 2 31121 2 128 . 1 . 1 39 39 CYS CB C 13 26.778 . . . . . . . A 39 CYS CB 2 31121 2 129 . 1 . 1 39 39 CYS N N 15 116.864 . . . . . . . A 39 CYS N 2 31121 2 130 . 1 . 1 40 40 TYR CA C 13 59.365 . . . . . . . A 40 TYR CA 2 31121 2 131 . 1 . 1 40 40 TYR CB C 13 35.841 . . . . . . . A 40 TYR CB 2 31121 2 132 . 1 . 1 40 40 TYR N N 15 119.185 . . . . . . . A 40 TYR N 2 31121 2 133 . 1 . 1 41 41 CYS CA C 13 65.755 . . . . . . . A 41 CYS CA 2 31121 2 134 . 1 . 1 41 41 CYS CB C 13 27.344 . . . . . . . A 41 CYS CB 2 31121 2 135 . 1 . 1 42 42 ALA C C 13 178.760 . . . . . . . A 42 ALA C 2 31121 2 136 . 1 . 1 42 42 ALA CA C 13 55.582 . . . . . . . A 42 ALA CA 2 31121 2 137 . 1 . 1 42 42 ALA CB C 13 17.923 . . . . . . . A 42 ALA CB 2 31121 2 138 . 1 . 1 42 42 ALA N N 15 120.734 . . . . . . . A 42 ALA N 2 31121 2 139 . 1 . 1 43 43 SER C C 13 177.483 . . . . . . . A 43 SER C 2 31121 2 140 . 1 . 1 43 43 SER CA C 13 62.583 . . . . . . . A 43 SER CA 2 31121 2 141 . 1 . 1 43 43 SER CB C 13 64.707 . . . . . . . A 43 SER CB 2 31121 2 142 . 1 . 1 43 43 SER N N 15 111.572 . . . . . . . A 43 SER N 2 31121 2 143 . 1 . 1 44 44 PHE C C 13 175.184 . . . . . . . A 44 PHE C 2 31121 2 144 . 1 . 1 44 44 PHE CA C 13 64.087 . . . . . . . A 44 PHE CA 2 31121 2 145 . 1 . 1 44 44 PHE N N 15 115.282 . . . . . . . A 44 PHE N 2 31121 2 146 . 1 . 1 46 46 LEU CA C 13 58.241 . . . . . . . A 46 LEU CA 2 31121 2 147 . 1 . 1 46 46 LEU CB C 13 41.535 . . . . . . . A 46 LEU CB 2 31121 2 148 . 1 . 1 47 47 LEU C C 13 179.872 . . . . . . . A 47 LEU C 2 31121 2 149 . 1 . 1 47 47 LEU CA C 13 57.742 . . . . . . . A 47 LEU CA 2 31121 2 150 . 1 . 1 47 47 LEU CB C 13 41.622 . . . . . . . A 47 LEU CB 2 31121 2 151 . 1 . 1 47 47 LEU N N 15 121.230 . . . . . . . A 47 LEU N 2 31121 2 152 . 1 . 1 48 48 ALA C C 13 178.789 . . . . . . . A 48 ALA C 2 31121 2 153 . 1 . 1 48 48 ALA CA C 13 54.711 . . . . . . . A 48 ALA CA 2 31121 2 154 . 1 . 1 48 48 ALA CB C 13 17.378 . . . . . . . A 48 ALA CB 2 31121 2 155 . 1 . 1 48 48 ALA N N 15 122.975 . . . . . . . A 48 ALA N 2 31121 2 156 . 1 . 1 49 49 GLN CA C 13 55.104 . . . . . . . A 49 GLN CA 2 31121 2 157 . 1 . 1 49 49 GLN CB C 13 25.883 . . . . . . . A 49 GLN CB 2 31121 2 158 . 1 . 1 49 49 GLN N N 15 114.028 . . . . . . . A 49 GLN N 2 31121 2 159 . 1 . 1 50 50 THR C C 13 177.439 . . . . . . . A 50 THR C 2 31121 2 160 . 1 . 1 50 50 THR CA C 13 64.974 . . . . . . . A 50 THR CA 2 31121 2 161 . 1 . 1 51 51 LEU C C 13 176.775 . . . . . . . A 51 LEU C 2 31121 2 162 . 1 . 1 51 51 LEU CA C 13 55.921 . . . . . . . A 51 LEU CA 2 31121 2 163 . 1 . 1 51 51 LEU CB C 13 38.977 . . . . . . . A 51 LEU CB 2 31121 2 164 . 1 . 1 51 51 LEU N N 15 122.295 . . . . . . . A 51 LEU N 2 31121 2 165 . 1 . 1 52 52 ALA C C 13 177.688 . . . . . . . A 52 ALA C 2 31121 2 166 . 1 . 1 52 52 ALA CA C 13 52.921 . . . . . . . A 52 ALA CA 2 31121 2 167 . 1 . 1 52 52 ALA CB C 13 17.928 . . . . . . . A 52 ALA CB 2 31121 2 168 . 1 . 1 52 52 ALA N N 15 119.929 . . . . . . . A 52 ALA N 2 31121 2 169 . 1 . 1 53 53 TYR C C 13 174.830 . . . . . . . A 53 TYR C 2 31121 2 170 . 1 . 1 53 53 TYR CA C 13 58.345 . . . . . . . A 53 TYR CA 2 31121 2 171 . 1 . 1 53 53 TYR CB C 13 41.214 . . . . . . . A 53 TYR CB 2 31121 2 172 . 1 . 1 53 53 TYR N N 15 113.174 . . . . . . . A 53 TYR N 2 31121 2 173 . 1 . 1 54 54 ILE CA C 13 57.780 . . . . . . . A 54 ILE CA 2 31121 2 174 . 1 . 1 54 54 ILE N N 15 120.393 . . . . . . . A 54 ILE N 2 31121 2 175 . 1 . 1 56 56 THR C C 13 176.419 . . . . . . . A 56 THR C 2 31121 2 176 . 1 . 1 56 56 THR CA C 13 66.093 . . . . . . . A 56 THR CA 2 31121 2 177 . 1 . 1 56 56 THR CB C 13 69.010 . . . . . . . A 56 THR CB 2 31121 2 178 . 1 . 1 57 57 GLY C C 13 176.779 . . . . . . . A 57 GLY C 2 31121 2 179 . 1 . 1 57 57 GLY CA C 13 47.201 . . . . . . . A 57 GLY CA 2 31121 2 180 . 1 . 1 57 57 GLY N N 15 109.130 . . . . . . . A 57 GLY N 2 31121 2 181 . 1 . 1 58 58 ILE C C 13 176.718 . . . . . . . A 58 ILE C 2 31121 2 182 . 1 . 1 58 58 ILE CA C 13 65.347 . . . . . . . A 58 ILE CA 2 31121 2 183 . 1 . 1 58 58 ILE CB C 13 37.662 . . . . . . . A 58 ILE CB 2 31121 2 184 . 1 . 1 58 58 ILE N N 15 120.998 . . . . . . . A 58 ILE N 2 31121 2 185 . 1 . 1 59 59 ALA C C 13 179.040 . . . . . . . A 59 ALA C 2 31121 2 186 . 1 . 1 59 59 ALA CA C 13 55.641 . . . . . . . A 59 ALA CA 2 31121 2 187 . 1 . 1 59 59 ALA CB C 13 18.257 . . . . . . . A 59 ALA CB 2 31121 2 188 . 1 . 1 59 59 ALA N N 15 120.163 . . . . . . . A 59 ALA N 2 31121 2 189 . 1 . 1 60 60 TYR C C 13 179.256 . . . . . . . A 60 TYR C 2 31121 2 190 . 1 . 1 60 60 TYR CA C 13 61.679 . . . . . . . A 60 TYR CA 2 31121 2 191 . 1 . 1 60 60 TYR CB C 13 38.456 . . . . . . . A 60 TYR CB 2 31121 2 192 . 1 . 1 60 60 TYR N N 15 117.070 . . . . . . . A 60 TYR N 2 31121 2 193 . 1 . 1 61 61 ALA C C 13 178.746 . . . . . . . A 61 ALA C 2 31121 2 194 . 1 . 1 61 61 ALA CA C 13 55.842 . . . . . . . A 61 ALA CA 2 31121 2 195 . 1 . 1 61 61 ALA CB C 13 19.372 . . . . . . . A 61 ALA CB 2 31121 2 196 . 1 . 1 61 61 ALA N N 15 122.172 . . . . . . . A 61 ALA N 2 31121 2 197 . 1 . 1 62 62 ILE C C 13 178.495 . . . . . . . A 62 ILE C 2 31121 2 198 . 1 . 1 62 62 ILE CA C 13 65.830 . . . . . . . A 62 ILE CA 2 31121 2 199 . 1 . 1 62 62 ILE CB C 13 38.835 . . . . . . . A 62 ILE CB 2 31121 2 200 . 1 . 1 62 62 ILE N N 15 116.081 . . . . . . . A 62 ILE N 2 31121 2 201 . 1 . 1 63 63 TRP C C 13 180.000 . . . . . . . A 63 TRP C 2 31121 2 202 . 1 . 1 63 63 TRP CA C 13 60.353 . . . . . . . A 63 TRP CA 2 31121 2 203 . 1 . 1 63 63 TRP CB C 13 29.952 . . . . . . . A 63 TRP CB 2 31121 2 204 . 1 . 1 63 63 TRP N N 15 119.973 . . . . . . . A 63 TRP N 2 31121 2 205 . 1 . 1 64 64 SER C C 13 176.187 . . . . . . . A 64 SER C 2 31121 2 206 . 1 . 1 64 64 SER CA C 13 63.169 . . . . . . . A 64 SER CA 2 31121 2 207 . 1 . 1 64 64 SER N N 15 111.280 . . . . . . . A 64 SER N 2 31121 2 208 . 1 . 1 65 65 GLY C C 13 173.458 . . . . . . . A 65 GLY C 2 31121 2 209 . 1 . 1 65 65 GLY CA C 13 47.982 . . . . . . . A 65 GLY CA 2 31121 2 210 . 1 . 1 65 65 GLY N N 15 105.841 . . . . . . . A 65 GLY N 2 31121 2 211 . 1 . 1 66 66 VAL C C 13 178.288 . . . . . . . A 66 VAL C 2 31121 2 212 . 1 . 1 66 66 VAL CA C 13 66.562 . . . . . . . A 66 VAL CA 2 31121 2 213 . 1 . 1 66 66 VAL CB C 13 31.909 . . . . . . . A 66 VAL CB 2 31121 2 214 . 1 . 1 66 66 VAL N N 15 117.527 . . . . . . . A 66 VAL N 2 31121 2 215 . 1 . 1 67 67 GLY C C 13 175.089 . . . . . . . A 67 GLY C 2 31121 2 216 . 1 . 1 67 67 GLY CA C 13 47.307 . . . . . . . A 67 GLY CA 2 31121 2 217 . 1 . 1 67 67 GLY N N 15 109.251 . . . . . . . A 67 GLY N 2 31121 2 218 . 1 . 1 68 68 ILE C C 13 178.394 . . . . . . . A 68 ILE C 2 31121 2 219 . 1 . 1 68 68 ILE CA C 13 66.399 . . . . . . . A 68 ILE CA 2 31121 2 220 . 1 . 1 68 68 ILE CB C 13 38.484 . . . . . . . A 68 ILE CB 2 31121 2 221 . 1 . 1 68 68 ILE N N 15 119.706 . . . . . . . A 68 ILE N 2 31121 2 222 . 1 . 1 69 69 VAL CA C 13 66.228 . . . . . . . A 69 VAL CA 2 31121 2 223 . 1 . 1 69 69 VAL CB C 13 38.472 . . . . . . . A 69 VAL CB 2 31121 2 224 . 1 . 1 69 69 VAL N N 15 118.930 . . . . . . . A 69 VAL N 2 31121 2 225 . 1 . 1 70 70 LEU C C 13 179.073 . . . . . . . A 70 LEU C 2 31121 2 226 . 1 . 1 70 70 LEU CA C 13 58.486 . . . . . . . A 70 LEU CA 2 31121 2 227 . 1 . 1 70 70 LEU CB C 13 41.904 . . . . . . . A 70 LEU CB 2 31121 2 228 . 1 . 1 71 71 ILE C C 13 179.501 . . . . . . . A 71 ILE C 2 31121 2 229 . 1 . 1 71 71 ILE CA C 13 62.008 . . . . . . . A 71 ILE CA 2 31121 2 230 . 1 . 1 71 71 ILE CB C 13 36.166 . . . . . . . A 71 ILE CB 2 31121 2 231 . 1 . 1 71 71 ILE N N 15 119.256 . . . . . . . A 71 ILE N 2 31121 2 232 . 1 . 1 72 72 SER C C 13 177.425 . . . . . . . A 72 SER C 2 31121 2 233 . 1 . 1 72 72 SER CA C 13 63.234 . . . . . . . A 72 SER CA 2 31121 2 234 . 1 . 1 72 72 SER CB C 13 62.556 . . . . . . . A 72 SER CB 2 31121 2 235 . 1 . 1 72 72 SER N N 15 119.633 . . . . . . . A 72 SER N 2 31121 2 236 . 1 . 1 73 73 LEU CA C 13 58.464 . . . . . . . A 73 LEU CA 2 31121 2 237 . 1 . 1 73 73 LEU CB C 13 42.066 . . . . . . . A 73 LEU CB 2 31121 2 238 . 1 . 1 73 73 LEU N N 15 123.761 . . . . . . . A 73 LEU N 2 31121 2 239 . 1 . 1 74 74 LEU C C 13 179.195 . . . . . . . A 74 LEU C 2 31121 2 240 . 1 . 1 74 74 LEU CA C 13 58.265 . . . . . . . A 74 LEU CA 2 31121 2 241 . 1 . 1 74 74 LEU CB C 13 41.820 . . . . . . . A 74 LEU CB 2 31121 2 242 . 1 . 1 74 74 LEU N N 15 119.774 . . . . . . . A 74 LEU N 2 31121 2 243 . 1 . 1 75 75 SER C C 13 177.875 . . . . . . . A 75 SER C 2 31121 2 244 . 1 . 1 75 75 SER CA C 13 62.954 . . . . . . . A 75 SER CA 2 31121 2 245 . 1 . 1 75 75 SER N N 15 115.797 . . . . . . . A 75 SER N 2 31121 2 246 . 1 . 1 76 76 TRP C C 13 178.947 . . . . . . . A 76 TRP C 2 31121 2 247 . 1 . 1 76 76 TRP CA C 13 57.964 . . . . . . . A 76 TRP CA 2 31121 2 248 . 1 . 1 76 76 TRP N N 15 125.676 . . . . . . . A 76 TRP N 2 31121 2 249 . 1 . 1 77 77 GLY C C 13 173.029 . . . . . . . A 77 GLY C 2 31121 2 250 . 1 . 1 77 77 GLY CA C 13 47.849 . . . . . . . A 77 GLY CA 2 31121 2 251 . 1 . 1 77 77 GLY N N 15 105.220 . . . . . . . A 77 GLY N 2 31121 2 252 . 1 . 1 78 78 PHE C C 13 176.554 . . . . . . . A 78 PHE C 2 31121 2 253 . 1 . 1 78 78 PHE CA C 13 61.290 . . . . . . . A 78 PHE CA 2 31121 2 254 . 1 . 1 78 78 PHE CB C 13 38.231 . . . . . . . A 78 PHE CB 2 31121 2 255 . 1 . 1 78 78 PHE N N 15 112.513 . . . . . . . A 78 PHE N 2 31121 2 256 . 1 . 1 79 79 PHE C C 13 176.735 . . . . . . . A 79 PHE C 2 31121 2 257 . 1 . 1 79 79 PHE CA C 13 55.344 . . . . . . . A 79 PHE CA 2 31121 2 258 . 1 . 1 79 79 PHE CB C 13 39.997 . . . . . . . A 79 PHE CB 2 31121 2 259 . 1 . 1 79 79 PHE N N 15 111.597 . . . . . . . A 79 PHE N 2 31121 2 260 . 1 . 1 80 80 GLY C C 13 174.739 . . . . . . . A 80 GLY C 2 31121 2 261 . 1 . 1 80 80 GLY CA C 13 46.699 . . . . . . . A 80 GLY CA 2 31121 2 262 . 1 . 1 80 80 GLY N N 15 109.745 . . . . . . . A 80 GLY N 2 31121 2 263 . 1 . 1 81 81 GLN C C 13 174.759 . . . . . . . A 81 GLN C 2 31121 2 264 . 1 . 1 81 81 GLN CA C 13 57.360 . . . . . . . A 81 GLN CA 2 31121 2 265 . 1 . 1 81 81 GLN CB C 13 34.131 . . . . . . . A 81 GLN CB 2 31121 2 266 . 1 . 1 81 81 GLN N N 15 118.981 . . . . . . . A 81 GLN N 2 31121 2 267 . 1 . 1 82 82 ARG C C 13 175.269 . . . . . . . A 82 ARG C 2 31121 2 268 . 1 . 1 82 82 ARG CA C 13 55.168 . . . . . . . A 82 ARG CA 2 31121 2 269 . 1 . 1 82 82 ARG CB C 13 31.864 . . . . . . . A 82 ARG CB 2 31121 2 270 . 1 . 1 82 82 ARG N N 15 127.712 . . . . . . . A 82 ARG N 2 31121 2 271 . 1 . 1 83 83 LEU C C 13 175.080 . . . . . . . A 83 LEU C 2 31121 2 272 . 1 . 1 83 83 LEU CA C 13 52.679 . . . . . . . A 83 LEU CA 2 31121 2 273 . 1 . 1 84 84 ASP C C 13 175.185 . . . . . . . A 84 ASP C 2 31121 2 274 . 1 . 1 84 84 ASP CA C 13 50.970 . . . . . . . A 84 ASP CA 2 31121 2 275 . 1 . 1 84 84 ASP CB C 13 41.550 . . . . . . . A 84 ASP CB 2 31121 2 276 . 1 . 1 84 84 ASP N N 15 119.842 . . . . . . . A 84 ASP N 2 31121 2 277 . 1 . 1 85 85 LEU C C 13 176.035 . . . . . . . A 85 LEU C 2 31121 2 278 . 1 . 1 85 85 LEU CA C 13 59.484 . . . . . . . A 85 LEU CA 2 31121 2 279 . 1 . 1 85 85 LEU N N 15 118.079 . . . . . . . A 85 LEU N 2 31121 2 280 . 1 . 1 86 86 PRO C C 13 177.918 . . . . . . . A 86 PRO C 2 31121 2 281 . 1 . 1 86 86 PRO CA C 13 66.216 . . . . . . . A 86 PRO CA 2 31121 2 282 . 1 . 1 86 86 PRO CB C 13 31.783 . . . . . . . A 86 PRO CB 2 31121 2 283 . 1 . 1 86 86 PRO N N 15 132.913 . . . . . . . A 86 PRO N 2 31121 2 284 . 1 . 1 87 87 ALA C C 13 178.981 . . . . . . . A 87 ALA C 2 31121 2 285 . 1 . 1 87 87 ALA CA C 13 55.964 . . . . . . . A 87 ALA CA 2 31121 2 286 . 1 . 1 87 87 ALA CB C 13 18.488 . . . . . . . A 87 ALA CB 2 31121 2 287 . 1 . 1 87 87 ALA N N 15 117.504 . . . . . . . A 87 ALA N 2 31121 2 288 . 1 . 1 88 88 ILE CA C 13 65.426 . . . . . . . A 88 ILE CA 2 31121 2 289 . 1 . 1 88 88 ILE CB C 13 38.600 . . . . . . . A 88 ILE CB 2 31121 2 290 . 1 . 1 88 88 ILE N N 15 117.667 . . . . . . . A 88 ILE N 2 31121 2 291 . 1 . 1 89 89 ILE C C 13 178.413 . . . . . . . A 89 ILE C 2 31121 2 292 . 1 . 1 89 89 ILE CA C 13 64.573 . . . . . . . A 89 ILE CA 2 31121 2 293 . 1 . 1 89 89 ILE CB C 13 37.698 . . . . . . . A 89 ILE CB 2 31121 2 294 . 1 . 1 89 89 ILE N N 15 118.603 . . . . . . . A 89 ILE N 2 31121 2 295 . 1 . 1 90 90 GLY C C 13 176.044 . . . . . . . A 90 GLY C 2 31121 2 296 . 1 . 1 90 90 GLY CA C 13 47.904 . . . . . . . A 90 GLY CA 2 31121 2 297 . 1 . 1 90 90 GLY N N 15 107.189 . . . . . . . A 90 GLY N 2 31121 2 298 . 1 . 1 91 91 MET CA C 13 60.447 . . . . . . . A 91 MET CA 2 31121 2 299 . 1 . 1 91 91 MET CB C 13 33.058 . . . . . . . A 91 MET CB 2 31121 2 300 . 1 . 1 91 91 MET N N 15 120.694 . . . . . . . A 91 MET N 2 31121 2 301 . 1 . 1 92 92 MET CA C 13 58.750 . . . . . . . A 92 MET CA 2 31121 2 302 . 1 . 1 92 92 MET N N 15 119.359 . . . . . . . A 92 MET N 2 31121 2 303 . 1 . 1 93 93 LEU CA C 13 55.863 . . . . . . . A 93 LEU CA 2 31121 2 304 . 1 . 1 94 94 ILE CA C 13 63.678 . . . . . . . A 94 ILE CA 2 31121 2 305 . 1 . 1 94 94 ILE CB C 13 38.471 . . . . . . . A 94 ILE CB 2 31121 2 306 . 1 . 1 94 94 ILE N N 15 118.001 . . . . . . . A 94 ILE N 2 31121 2 307 . 1 . 1 95 95 CYS CA C 13 63.353 . . . . . . . A 95 CYS CA 2 31121 2 308 . 1 . 1 95 95 CYS CB C 13 27.042 . . . . . . . A 95 CYS CB 2 31121 2 309 . 1 . 1 95 95 CYS N N 15 118.325 . . . . . . . A 95 CYS N 2 31121 2 310 . 1 . 1 96 96 ALA C C 13 179.078 . . . . . . . A 96 ALA C 2 31121 2 311 . 1 . 1 96 96 ALA CA C 13 55.626 . . . . . . . A 96 ALA CA 2 31121 2 312 . 1 . 1 96 96 ALA CB C 13 18.603 . . . . . . . A 96 ALA CB 2 31121 2 313 . 1 . 1 96 96 ALA N N 15 118.758 . . . . . . . A 96 ALA N 2 31121 2 314 . 1 . 1 97 97 GLY CA C 13 49.082 . . . . . . . A 97 GLY CA 2 31121 2 315 . 1 . 1 97 97 GLY N N 15 104.855 . . . . . . . A 97 GLY N 2 31121 2 316 . 1 . 1 98 98 VAL C C 13 179.237 . . . . . . . A 98 VAL C 2 31121 2 317 . 1 . 1 98 98 VAL CA C 13 67.219 . . . . . . . A 98 VAL CA 2 31121 2 318 . 1 . 1 98 98 VAL CB C 13 31.925 . . . . . . . A 98 VAL CB 2 31121 2 319 . 1 . 1 98 98 VAL N N 15 119.880 . . . . . . . A 98 VAL N 2 31121 2 320 . 1 . 1 99 99 LEU CA C 13 58.710 . . . . . . . A 99 LEU CA 2 31121 2 321 . 1 . 1 99 99 LEU CB C 13 41.972 . . . . . . . A 99 LEU CB 2 31121 2 322 . 1 . 1 99 99 LEU N N 15 120.038 . . . . . . . A 99 LEU N 2 31121 2 323 . 1 . 1 100 100 ILE C C 13 178.712 . . . . . . . A 100 ILE C 2 31121 2 324 . 1 . 1 100 100 ILE CA C 13 58.558 . . . . . . . A 100 ILE CA 2 31121 2 325 . 1 . 1 100 100 ILE CB C 13 40.805 . . . . . . . A 100 ILE CB 2 31121 2 326 . 1 . 1 101 101 ILE C C 13 177.202 . . . . . . . A 101 ILE C 2 31121 2 327 . 1 . 1 101 101 ILE CA C 13 65.618 . . . . . . . A 101 ILE CA 2 31121 2 328 . 1 . 1 101 101 ILE N N 15 117.848 . . . . . . . A 101 ILE N 2 31121 2 329 . 1 . 1 102 102 ASN C C 13 177.190 . . . . . . . A 102 ASN C 2 31121 2 330 . 1 . 1 102 102 ASN CA C 13 56.371 . . . . . . . A 102 ASN CA 2 31121 2 331 . 1 . 1 102 102 ASN CB C 13 39.047 . . . . . . . A 102 ASN CB 2 31121 2 332 . 1 . 1 102 102 ASN N N 15 114.456 . . . . . . . A 102 ASN N 2 31121 2 333 . 1 . 1 103 103 LEU CA C 13 55.988 . . . . . . . A 103 LEU CA 2 31121 2 334 . 1 . 1 103 103 LEU CB C 13 43.105 . . . . . . . A 103 LEU CB 2 31121 2 335 . 1 . 1 103 103 LEU N N 15 114.137 . . . . . . . A 103 LEU N 2 31121 2 336 . 1 . 1 104 104 LEU C C 13 177.028 . . . . . . . A 104 LEU C 2 31121 2 337 . 1 . 1 104 104 LEU CA C 13 55.222 . . . . . . . A 104 LEU CA 2 31121 2 338 . 1 . 1 104 104 LEU CB C 13 45.147 . . . . . . . A 104 LEU CB 2 31121 2 339 . 1 . 1 104 104 LEU N N 15 113.711 . . . . . . . A 104 LEU N 2 31121 2 340 . 1 . 1 105 105 SER C C 13 176.338 . . . . . . . A 105 SER C 2 31121 2 341 . 1 . 1 105 105 SER CA C 13 58.558 . . . . . . . A 105 SER CA 2 31121 2 342 . 1 . 1 105 105 SER CB C 13 64.356 . . . . . . . A 105 SER CB 2 31121 2 343 . 1 . 1 105 105 SER N N 15 112.371 . . . . . . . A 105 SER N 2 31121 2 344 . 1 . 1 106 106 ARG C C 13 177.445 . . . . . . . A 106 ARG C 2 31121 2 345 . 1 . 1 106 106 ARG CA C 13 54.478 . . . . . . . A 106 ARG CA 2 31121 2 346 . 1 . 1 106 106 ARG CB C 13 31.040 . . . . . . . A 106 ARG CB 2 31121 2 347 . 1 . 1 106 106 ARG N N 15 128.105 . . . . . . . A 106 ARG N 2 31121 2 348 . 2 . 2 7 7 LEU C C 13 178.956 . . . . . . . B 7 LEU C 2 31121 2 349 . 2 . 2 7 7 LEU CA C 13 57.816 . . . . . . . B 7 LEU CA 2 31121 2 350 . 2 . 2 7 7 LEU CB C 13 41.995 . . . . . . . B 7 LEU CB 2 31121 2 351 . 2 . 2 7 7 LEU N N 15 119.365 . . . . . . . B 7 LEU N 2 31121 2 352 . 2 . 2 8 8 GLY C C 13 175.753 . . . . . . . B 8 GLY C 2 31121 2 353 . 2 . 2 8 8 GLY CA C 13 47.735 . . . . . . . B 8 GLY CA 2 31121 2 354 . 2 . 2 8 8 GLY N N 15 106.933 . . . . . . . B 8 GLY N 2 31121 2 355 . 2 . 2 9 9 GLY C C 13 174.476 . . . . . . . B 9 GLY C 2 31121 2 356 . 2 . 2 9 9 GLY CA C 13 48.226 . . . . . . . B 9 GLY CA 2 31121 2 357 . 2 . 2 9 9 GLY N N 15 109.941 . . . . . . . B 9 GLY N 2 31121 2 358 . 2 . 2 10 10 ALA C C 13 182.562 . . . . . . . B 10 ALA C 2 31121 2 359 . 2 . 2 10 10 ALA CA C 13 55.518 . . . . . . . B 10 ALA CA 2 31121 2 360 . 2 . 2 10 10 ALA CB C 13 18.923 . . . . . . . B 10 ALA CB 2 31121 2 361 . 2 . 2 10 10 ALA N N 15 124.576 . . . . . . . B 10 ALA N 2 31121 2 362 . 2 . 2 11 11 ILE C C 13 176.577 . . . . . . . B 11 ILE C 2 31121 2 363 . 2 . 2 11 11 ILE CA C 13 65.693 . . . . . . . B 11 ILE CA 2 31121 2 364 . 2 . 2 11 11 ILE CB C 13 38.145 . . . . . . . B 11 ILE CB 2 31121 2 365 . 2 . 2 11 11 ILE N N 15 123.474 . . . . . . . B 11 ILE N 2 31121 2 366 . 2 . 2 12 12 LEU C C 13 178.283 . . . . . . . B 12 LEU C 2 31121 2 367 . 2 . 2 12 12 LEU CA C 13 58.540 . . . . . . . B 12 LEU CA 2 31121 2 368 . 2 . 2 12 12 LEU CB C 13 41.688 . . . . . . . B 12 LEU CB 2 31121 2 369 . 2 . 2 12 12 LEU N N 15 121.103 . . . . . . . B 12 LEU N 2 31121 2 370 . 2 . 2 13 13 ALA C C 13 179.119 . . . . . . . B 13 ALA C 2 31121 2 371 . 2 . 2 13 13 ALA CA C 13 55.775 . . . . . . . B 13 ALA CA 2 31121 2 372 . 2 . 2 13 13 ALA CB C 13 17.501 . . . . . . . B 13 ALA CB 2 31121 2 373 . 2 . 2 13 13 ALA N N 15 118.672 . . . . . . . B 13 ALA N 2 31121 2 374 . 2 . 2 14 14 GLN C C 13 176.722 . . . . . . . B 14 GLN C 2 31121 2 375 . 2 . 2 14 14 GLN CA C 13 59.869 . . . . . . . B 14 GLN CA 2 31121 2 376 . 2 . 2 14 14 GLN CB C 13 28.499 . . . . . . . B 14 GLN CB 2 31121 2 377 . 2 . 2 14 14 GLN N N 15 116.282 . . . . . . . B 14 GLN N 2 31121 2 378 . 2 . 2 15 15 VAL C C 13 179.667 . . . . . . . B 15 VAL C 2 31121 2 379 . 2 . 2 15 15 VAL CA C 13 65.879 . . . . . . . B 15 VAL CA 2 31121 2 380 . 2 . 2 15 15 VAL N N 15 117.862 . . . . . . . B 15 VAL N 2 31121 2 381 . 2 . 2 16 16 ILE CA C 13 65.930 . . . . . . . B 16 ILE CA 2 31121 2 382 . 2 . 2 16 16 ILE CB C 13 37.416 . . . . . . . B 16 ILE CB 2 31121 2 383 . 2 . 2 16 16 ILE N N 15 122.791 . . . . . . . B 16 ILE N 2 31121 2 384 . 2 . 2 17 17 GLY C C 13 174.692 . . . . . . . B 17 GLY C 2 31121 2 385 . 2 . 2 17 17 GLY CA C 13 48.311 . . . . . . . B 17 GLY CA 2 31121 2 386 . 2 . 2 17 17 GLY N N 15 107.083 . . . . . . . B 17 GLY N 2 31121 2 387 . 2 . 2 18 18 THR CA C 13 65.739 . . . . . . . B 18 THR CA 2 31121 2 388 . 2 . 2 18 18 THR CB C 13 68.907 . . . . . . . B 18 THR CB 2 31121 2 389 . 2 . 2 18 18 THR N N 15 119.925 . . . . . . . B 18 THR N 2 31121 2 390 . 2 . 2 19 19 THR C C 13 175.956 . . . . . . . B 19 THR C 2 31121 2 391 . 2 . 2 19 19 THR CA C 13 67.989 . . . . . . . B 19 THR CA 2 31121 2 392 . 2 . 2 19 19 THR N N 15 119.803 . . . . . . . B 19 THR N 2 31121 2 393 . 2 . 2 20 20 LEU C C 13 179.203 . . . . . . . B 20 LEU C 2 31121 2 394 . 2 . 2 20 20 LEU CA C 13 58.181 . . . . . . . B 20 LEU CA 2 31121 2 395 . 2 . 2 20 20 LEU CB C 13 41.803 . . . . . . . B 20 LEU CB 2 31121 2 396 . 2 . 2 20 20 LEU N N 15 120.595 . . . . . . . B 20 LEU N 2 31121 2 397 . 2 . 2 21 21 MET C C 13 181.074 . . . . . . . B 21 MET C 2 31121 2 398 . 2 . 2 21 21 MET CA C 13 59.443 . . . . . . . B 21 MET CA 2 31121 2 399 . 2 . 2 21 21 MET CB C 13 32.078 . . . . . . . B 21 MET CB 2 31121 2 400 . 2 . 2 21 21 MET N N 15 120.995 . . . . . . . B 21 MET N 2 31121 2 401 . 2 . 2 22 22 LYS CA C 13 58.889 . . . . . . . B 22 LYS CA 2 31121 2 402 . 2 . 2 22 22 LYS N N 15 122.148 . . . . . . . B 22 LYS N 2 31121 2 403 . 2 . 2 23 23 PHE C C 13 175.562 . . . . . . . B 23 PHE C 2 31121 2 404 . 2 . 2 23 23 PHE CA C 13 58.496 . . . . . . . B 23 PHE CA 2 31121 2 405 . 2 . 2 23 23 PHE CB C 13 39.517 . . . . . . . B 23 PHE CB 2 31121 2 406 . 2 . 2 23 23 PHE N N 15 120.467 . . . . . . . B 23 PHE N 2 31121 2 407 . 2 . 2 24 24 SER C C 13 173.528 . . . . . . . B 24 SER C 2 31121 2 408 . 2 . 2 24 24 SER CA C 13 60.181 . . . . . . . B 24 SER CA 2 31121 2 409 . 2 . 2 24 24 SER CB C 13 65.029 . . . . . . . B 24 SER CB 2 31121 2 410 . 2 . 2 24 24 SER N N 15 114.763 . . . . . . . B 24 SER N 2 31121 2 411 . 2 . 2 25 25 GLU C C 13 178.206 . . . . . . . B 25 GLU C 2 31121 2 412 . 2 . 2 25 25 GLU CA C 13 55.913 . . . . . . . B 25 GLU CA 2 31121 2 413 . 2 . 2 25 25 GLU CB C 13 26.962 . . . . . . . B 25 GLU CB 2 31121 2 414 . 2 . 2 25 25 GLU N N 15 122.643 . . . . . . . B 25 GLU N 2 31121 2 415 . 2 . 2 26 26 GLY C C 13 174.665 . . . . . . . B 26 GLY C 2 31121 2 416 . 2 . 2 26 26 GLY CA C 13 47.423 . . . . . . . B 26 GLY CA 2 31121 2 417 . 2 . 2 26 26 GLY N N 15 113.283 . . . . . . . B 26 GLY N 2 31121 2 418 . 2 . 2 27 27 PHE C C 13 173.941 . . . . . . . B 27 PHE C 2 31121 2 419 . 2 . 2 27 27 PHE CA C 13 58.702 . . . . . . . B 27 PHE CA 2 31121 2 420 . 2 . 2 27 27 PHE N N 15 111.980 . . . . . . . B 27 PHE N 2 31121 2 421 . 2 . 2 28 28 THR C C 13 175.177 . . . . . . . B 28 THR C 2 31121 2 422 . 2 . 2 28 28 THR CA C 13 62.167 . . . . . . . B 28 THR CA 2 31121 2 423 . 2 . 2 28 28 THR CB C 13 70.820 . . . . . . . B 28 THR CB 2 31121 2 424 . 2 . 2 28 28 THR N N 15 101.636 . . . . . . . B 28 THR N 2 31121 2 425 . 2 . 2 29 29 ARG C C 13 177.714 . . . . . . . B 29 ARG C 2 31121 2 426 . 2 . 2 29 29 ARG CA C 13 53.982 . . . . . . . B 29 ARG CA 2 31121 2 427 . 2 . 2 29 29 ARG CB C 13 31.288 . . . . . . . B 29 ARG CB 2 31121 2 428 . 2 . 2 29 29 ARG N N 15 119.321 . . . . . . . B 29 ARG N 2 31121 2 429 . 2 . 2 30 30 LEU C C 13 177.484 . . . . . . . B 30 LEU C 2 31121 2 430 . 2 . 2 30 30 LEU CA C 13 59.929 . . . . . . . B 30 LEU CA 2 31121 2 431 . 2 . 2 30 30 LEU CB C 13 41.877 . . . . . . . B 30 LEU CB 2 31121 2 432 . 2 . 2 30 30 LEU N N 15 131.137 . . . . . . . B 30 LEU N 2 31121 2 433 . 2 . 2 31 31 TRP C C 13 177.593 . . . . . . . B 31 TRP C 2 31121 2 434 . 2 . 2 31 31 TRP CA C 13 62.000 . . . . . . . B 31 TRP CA 2 31121 2 435 . 2 . 2 31 31 TRP CB C 13 27.043 . . . . . . . B 31 TRP CB 2 31121 2 436 . 2 . 2 31 31 TRP N N 15 118.930 . . . . . . . B 31 TRP N 2 31121 2 437 . 2 . 2 32 32 PRO C C 13 179.117 . . . . . . . B 32 PRO C 2 31121 2 438 . 2 . 2 32 32 PRO CA C 13 65.711 . . . . . . . B 32 PRO CA 2 31121 2 439 . 2 . 2 32 32 PRO CB C 13 31.674 . . . . . . . B 32 PRO CB 2 31121 2 440 . 2 . 2 32 32 PRO N N 15 132.967 . . . . . . . B 32 PRO N 2 31121 2 441 . 2 . 2 33 33 SER C C 13 175.220 . . . . . . . B 33 SER C 2 31121 2 442 . 2 . 2 33 33 SER CA C 13 63.918 . . . . . . . B 33 SER CA 2 31121 2 443 . 2 . 2 33 33 SER CB C 13 62.506 . . . . . . . B 33 SER CB 2 31121 2 444 . 2 . 2 33 33 SER N N 15 115.348 . . . . . . . B 33 SER N 2 31121 2 445 . 2 . 2 34 34 VAL C C 13 178.394 . . . . . . . B 34 VAL C 2 31121 2 446 . 2 . 2 34 34 VAL CA C 13 67.110 . . . . . . . B 34 VAL CA 2 31121 2 447 . 2 . 2 34 34 VAL CB C 13 32.053 . . . . . . . B 34 VAL CB 2 31121 2 448 . 2 . 2 34 34 VAL N N 15 122.603 . . . . . . . B 34 VAL N 2 31121 2 449 . 2 . 2 35 35 GLY C C 13 174.782 . . . . . . . B 35 GLY C 2 31121 2 450 . 2 . 2 35 35 GLY CA C 13 48.516 . . . . . . . B 35 GLY CA 2 31121 2 451 . 2 . 2 35 35 GLY N N 15 103.923 . . . . . . . B 35 GLY N 2 31121 2 452 . 2 . 2 36 36 THR CA C 13 68.790 . . . . . . . B 36 THR CA 2 31121 2 453 . 2 . 2 36 36 THR N N 15 120.536 . . . . . . . B 36 THR N 2 31121 2 454 . 2 . 2 37 37 ILE CA C 13 66.504 . . . . . . . B 37 ILE CA 2 31121 2 455 . 2 . 2 37 37 ILE N N 15 119.524 . . . . . . . B 37 ILE N 2 31121 2 456 . 2 . 2 39 39 CYS CA C 13 65.576 . . . . . . . B 39 CYS CA 2 31121 2 457 . 2 . 2 39 39 CYS CB C 13 26.242 . . . . . . . B 39 CYS CB 2 31121 2 458 . 2 . 2 40 40 TYR CA C 13 57.689 . . . . . . . B 40 TYR CA 2 31121 2 459 . 2 . 2 40 40 TYR N N 15 119.097 . . . . . . . B 40 TYR N 2 31121 2 460 . 2 . 2 42 42 ALA C C 13 178.656 . . . . . . . B 42 ALA C 2 31121 2 461 . 2 . 2 42 42 ALA CA C 13 55.421 . . . . . . . B 42 ALA CA 2 31121 2 462 . 2 . 2 42 42 ALA CB C 13 17.701 . . . . . . . B 42 ALA CB 2 31121 2 463 . 2 . 2 43 43 SER C C 13 177.398 . . . . . . . B 43 SER C 2 31121 2 464 . 2 . 2 43 43 SER CA C 13 63.250 . . . . . . . B 43 SER CA 2 31121 2 465 . 2 . 2 43 43 SER CB C 13 64.673 . . . . . . . B 43 SER CB 2 31121 2 466 . 2 . 2 43 43 SER N N 15 111.444 . . . . . . . B 43 SER N 2 31121 2 467 . 2 . 2 44 44 PHE CA C 13 60.475 . . . . . . . B 44 PHE CA 2 31121 2 468 . 2 . 2 44 44 PHE CB C 13 38.121 . . . . . . . B 44 PHE CB 2 31121 2 469 . 2 . 2 44 44 PHE N N 15 115.774 . . . . . . . B 44 PHE N 2 31121 2 470 . 2 . 2 47 47 LEU C C 13 179.730 . . . . . . . B 47 LEU C 2 31121 2 471 . 2 . 2 47 47 LEU CA C 13 57.541 . . . . . . . B 47 LEU CA 2 31121 2 472 . 2 . 2 47 47 LEU CB C 13 42.345 . . . . . . . B 47 LEU CB 2 31121 2 473 . 2 . 2 48 48 ALA C C 13 180.360 . . . . . . . B 48 ALA C 2 31121 2 474 . 2 . 2 48 48 ALA CA C 13 55.188 . . . . . . . B 48 ALA CA 2 31121 2 475 . 2 . 2 48 48 ALA CB C 13 18.483 . . . . . . . B 48 ALA CB 2 31121 2 476 . 2 . 2 48 48 ALA N N 15 121.033 . . . . . . . B 48 ALA N 2 31121 2 477 . 2 . 2 49 49 GLN C C 13 177.506 . . . . . . . B 49 GLN C 2 31121 2 478 . 2 . 2 49 49 GLN CA C 13 55.746 . . . . . . . B 49 GLN CA 2 31121 2 479 . 2 . 2 49 49 GLN CB C 13 26.312 . . . . . . . B 49 GLN CB 2 31121 2 480 . 2 . 2 49 49 GLN N N 15 114.283 . . . . . . . B 49 GLN N 2 31121 2 481 . 2 . 2 50 50 THR C C 13 177.236 . . . . . . . B 50 THR C 2 31121 2 482 . 2 . 2 50 50 THR CA C 13 64.210 . . . . . . . B 50 THR CA 2 31121 2 483 . 2 . 2 50 50 THR CB C 13 69.706 . . . . . . . B 50 THR CB 2 31121 2 484 . 2 . 2 50 50 THR N N 15 106.791 . . . . . . . B 50 THR N 2 31121 2 485 . 2 . 2 51 51 LEU C C 13 176.905 . . . . . . . B 51 LEU C 2 31121 2 486 . 2 . 2 51 51 LEU CA C 13 55.804 . . . . . . . B 51 LEU CA 2 31121 2 487 . 2 . 2 51 51 LEU CB C 13 39.164 . . . . . . . B 51 LEU CB 2 31121 2 488 . 2 . 2 51 51 LEU N N 15 117.679 . . . . . . . B 51 LEU N 2 31121 2 489 . 2 . 2 52 52 ALA C C 13 177.541 . . . . . . . B 52 ALA C 2 31121 2 490 . 2 . 2 52 52 ALA CA C 13 52.937 . . . . . . . B 52 ALA CA 2 31121 2 491 . 2 . 2 52 52 ALA CB C 13 18.012 . . . . . . . B 52 ALA CB 2 31121 2 492 . 2 . 2 52 52 ALA N N 15 119.912 . . . . . . . B 52 ALA N 2 31121 2 493 . 2 . 2 53 53 TYR C C 13 174.612 . . . . . . . B 53 TYR C 2 31121 2 494 . 2 . 2 53 53 TYR CA C 13 58.440 . . . . . . . B 53 TYR CA 2 31121 2 495 . 2 . 2 53 53 TYR CB C 13 41.862 . . . . . . . B 53 TYR CB 2 31121 2 496 . 2 . 2 53 53 TYR N N 15 113.009 . . . . . . . B 53 TYR N 2 31121 2 497 . 2 . 2 54 54 ILE CA C 13 57.985 . . . . . . . B 54 ILE CA 2 31121 2 498 . 2 . 2 54 54 ILE N N 15 120.300 . . . . . . . B 54 ILE N 2 31121 2 499 . 2 . 2 55 55 PRO C C 13 176.865 . . . . . . . B 55 PRO C 2 31121 2 500 . 2 . 2 55 55 PRO CA C 13 63.216 . . . . . . . B 55 PRO CA 2 31121 2 501 . 2 . 2 55 55 PRO CB C 13 32.916 . . . . . . . B 55 PRO CB 2 31121 2 502 . 2 . 2 56 56 THR C C 13 176.513 . . . . . . . B 56 THR C 2 31121 2 503 . 2 . 2 56 56 THR CA C 13 67.268 . . . . . . . B 56 THR CA 2 31121 2 504 . 2 . 2 56 56 THR CB C 13 68.436 . . . . . . . B 56 THR CB 2 31121 2 505 . 2 . 2 56 56 THR N N 15 124.839 . . . . . . . B 56 THR N 2 31121 2 506 . 2 . 2 57 57 GLY CA C 13 47.659 . . . . . . . B 57 GLY CA 2 31121 2 507 . 2 . 2 57 57 GLY N N 15 106.646 . . . . . . . B 57 GLY N 2 31121 2 508 . 2 . 2 58 58 ILE C C 13 177.289 . . . . . . . B 58 ILE C 2 31121 2 509 . 2 . 2 58 58 ILE CA C 13 65.020 . . . . . . . B 58 ILE CA 2 31121 2 510 . 2 . 2 58 58 ILE CB C 13 38.276 . . . . . . . B 58 ILE CB 2 31121 2 511 . 2 . 2 59 59 ALA C C 13 179.017 . . . . . . . B 59 ALA C 2 31121 2 512 . 2 . 2 59 59 ALA CA C 13 55.994 . . . . . . . B 59 ALA CA 2 31121 2 513 . 2 . 2 59 59 ALA CB C 13 17.899 . . . . . . . B 59 ALA CB 2 31121 2 514 . 2 . 2 59 59 ALA N N 15 122.334 . . . . . . . B 59 ALA N 2 31121 2 515 . 2 . 2 60 60 TYR CA C 13 62.197 . . . . . . . B 60 TYR CA 2 31121 2 516 . 2 . 2 60 60 TYR CB C 13 38.419 . . . . . . . B 60 TYR CB 2 31121 2 517 . 2 . 2 60 60 TYR N N 15 117.458 . . . . . . . B 60 TYR N 2 31121 2 518 . 2 . 2 61 61 ALA CA C 13 55.847 . . . . . . . B 61 ALA CA 2 31121 2 519 . 2 . 2 61 61 ALA CB C 13 18.276 . . . . . . . B 61 ALA CB 2 31121 2 520 . 2 . 2 61 61 ALA N N 15 121.915 . . . . . . . B 61 ALA N 2 31121 2 521 . 2 . 2 62 62 ILE C C 13 177.465 . . . . . . . B 62 ILE C 2 31121 2 522 . 2 . 2 62 62 ILE CA C 13 66.912 . . . . . . . B 62 ILE CA 2 31121 2 523 . 2 . 2 62 62 ILE CB C 13 38.190 . . . . . . . B 62 ILE CB 2 31121 2 524 . 2 . 2 62 62 ILE N N 15 117.179 . . . . . . . B 62 ILE N 2 31121 2 525 . 2 . 2 63 63 TRP C C 13 178.594 . . . . . . . B 63 TRP C 2 31121 2 526 . 2 . 2 63 63 TRP CA C 13 61.190 . . . . . . . B 63 TRP CA 2 31121 2 527 . 2 . 2 63 63 TRP CB C 13 26.959 . . . . . . . B 63 TRP CB 2 31121 2 528 . 2 . 2 63 63 TRP N N 15 120.578 . . . . . . . B 63 TRP N 2 31121 2 529 . 2 . 2 64 64 SER C C 13 177.227 . . . . . . . B 64 SER C 2 31121 2 530 . 2 . 2 64 64 SER CA C 13 60.537 . . . . . . . B 64 SER CA 2 31121 2 531 . 2 . 2 64 64 SER CB C 13 63.385 . . . . . . . B 64 SER CB 2 31121 2 532 . 2 . 2 64 64 SER N N 15 111.527 . . . . . . . B 64 SER N 2 31121 2 533 . 2 . 2 65 65 GLY C C 13 175.098 . . . . . . . B 65 GLY C 2 31121 2 534 . 2 . 2 65 65 GLY CA C 13 47.161 . . . . . . . B 65 GLY CA 2 31121 2 535 . 2 . 2 65 65 GLY N N 15 108.792 . . . . . . . B 65 GLY N 2 31121 2 536 . 2 . 2 66 66 VAL CA C 13 66.684 . . . . . . . B 66 VAL CA 2 31121 2 537 . 2 . 2 66 66 VAL CB C 13 29.878 . . . . . . . B 66 VAL CB 2 31121 2 538 . 2 . 2 66 66 VAL N N 15 120.155 . . . . . . . B 66 VAL N 2 31121 2 539 . 2 . 2 67 67 GLY C C 13 174.805 . . . . . . . B 67 GLY C 2 31121 2 540 . 2 . 2 67 67 GLY CA C 13 47.627 . . . . . . . B 67 GLY CA 2 31121 2 541 . 2 . 2 68 68 ILE CA C 13 62.158 . . . . . . . B 68 ILE CA 2 31121 2 542 . 2 . 2 68 68 ILE CB C 13 41.699 . . . . . . . B 68 ILE CB 2 31121 2 543 . 2 . 2 68 68 ILE N N 15 119.193 . . . . . . . B 68 ILE N 2 31121 2 544 . 2 . 2 69 69 VAL CA C 13 65.663 . . . . . . . B 69 VAL CA 2 31121 2 545 . 2 . 2 69 69 VAL N N 15 117.803 . . . . . . . B 69 VAL N 2 31121 2 546 . 2 . 2 70 70 LEU CA C 13 58.248 . . . . . . . B 70 LEU CA 2 31121 2 547 . 2 . 2 70 70 LEU N N 15 116.913 . . . . . . . B 70 LEU N 2 31121 2 548 . 2 . 2 73 73 LEU C C 13 179.299 . . . . . . . B 73 LEU C 2 31121 2 549 . 2 . 2 73 73 LEU CA C 13 58.330 . . . . . . . B 73 LEU CA 2 31121 2 550 . 2 . 2 73 73 LEU CB C 13 41.665 . . . . . . . B 73 LEU CB 2 31121 2 551 . 2 . 2 74 74 LEU C C 13 179.028 . . . . . . . B 74 LEU C 2 31121 2 552 . 2 . 2 74 74 LEU CA C 13 57.828 . . . . . . . B 74 LEU CA 2 31121 2 553 . 2 . 2 74 74 LEU CB C 13 42.041 . . . . . . . B 74 LEU CB 2 31121 2 554 . 2 . 2 74 74 LEU N N 15 120.995 . . . . . . . B 74 LEU N 2 31121 2 555 . 2 . 2 75 75 SER C C 13 177.274 . . . . . . . B 75 SER C 2 31121 2 556 . 2 . 2 75 75 SER CA C 13 62.312 . . . . . . . B 75 SER CA 2 31121 2 557 . 2 . 2 75 75 SER N N 15 116.476 . . . . . . . B 75 SER N 2 31121 2 558 . 2 . 2 76 76 TRP CA C 13 59.045 . . . . . . . B 76 TRP CA 2 31121 2 559 . 2 . 2 76 76 TRP N N 15 125.095 . . . . . . . B 76 TRP N 2 31121 2 560 . 2 . 2 78 78 PHE C C 13 176.921 . . . . . . . B 78 PHE C 2 31121 2 561 . 2 . 2 79 79 PHE CA C 13 56.006 . . . . . . . B 79 PHE CA 2 31121 2 562 . 2 . 2 79 79 PHE CB C 13 39.117 . . . . . . . B 79 PHE CB 2 31121 2 563 . 2 . 2 79 79 PHE N N 15 113.689 . . . . . . . B 79 PHE N 2 31121 2 564 . 2 . 2 83 83 LEU C C 13 174.931 . . . . . . . B 83 LEU C 2 31121 2 565 . 2 . 2 84 84 ASP C C 13 175.159 . . . . . . . B 84 ASP C 2 31121 2 566 . 2 . 2 84 84 ASP CA C 13 51.073 . . . . . . . B 84 ASP CA 2 31121 2 567 . 2 . 2 84 84 ASP CB C 13 41.435 . . . . . . . B 84 ASP CB 2 31121 2 568 . 2 . 2 84 84 ASP N N 15 119.990 . . . . . . . B 84 ASP N 2 31121 2 569 . 2 . 2 85 85 LEU C C 13 176.278 . . . . . . . B 85 LEU C 2 31121 2 570 . 2 . 2 85 85 LEU CA C 13 59.461 . . . . . . . B 85 LEU CA 2 31121 2 571 . 2 . 2 85 85 LEU CB C 13 38.626 . . . . . . . B 85 LEU CB 2 31121 2 572 . 2 . 2 85 85 LEU N N 15 118.407 . . . . . . . B 85 LEU N 2 31121 2 573 . 2 . 2 86 86 PRO C C 13 177.594 . . . . . . . B 86 PRO C 2 31121 2 574 . 2 . 2 86 86 PRO CA C 13 66.600 . . . . . . . B 86 PRO CA 2 31121 2 575 . 2 . 2 86 86 PRO CB C 13 31.482 . . . . . . . B 86 PRO CB 2 31121 2 576 . 2 . 2 86 86 PRO N N 15 132.990 . . . . . . . B 86 PRO N 2 31121 2 577 . 2 . 2 87 87 ALA C C 13 179.220 . . . . . . . B 87 ALA C 2 31121 2 578 . 2 . 2 87 87 ALA CA C 13 55.815 . . . . . . . B 87 ALA CA 2 31121 2 579 . 2 . 2 87 87 ALA CB C 13 17.747 . . . . . . . B 87 ALA CB 2 31121 2 580 . 2 . 2 87 87 ALA N N 15 117.509 . . . . . . . B 87 ALA N 2 31121 2 581 . 2 . 2 88 88 ILE C C 13 178.257 . . . . . . . B 88 ILE C 2 31121 2 582 . 2 . 2 88 88 ILE CA C 13 65.436 . . . . . . . B 88 ILE CA 2 31121 2 583 . 2 . 2 88 88 ILE CB C 13 38.236 . . . . . . . B 88 ILE CB 2 31121 2 584 . 2 . 2 88 88 ILE N N 15 118.003 . . . . . . . B 88 ILE N 2 31121 2 585 . 2 . 2 89 89 ILE C C 13 178.134 . . . . . . . B 89 ILE C 2 31121 2 586 . 2 . 2 89 89 ILE CA C 13 65.953 . . . . . . . B 89 ILE CA 2 31121 2 587 . 2 . 2 89 89 ILE CB C 13 37.867 . . . . . . . B 89 ILE CB 2 31121 2 588 . 2 . 2 89 89 ILE N N 15 118.428 . . . . . . . B 89 ILE N 2 31121 2 589 . 2 . 2 90 90 GLY C C 13 175.655 . . . . . . . B 90 GLY C 2 31121 2 590 . 2 . 2 90 90 GLY CA C 13 47.892 . . . . . . . B 90 GLY CA 2 31121 2 591 . 2 . 2 90 90 GLY N N 15 106.542 . . . . . . . B 90 GLY N 2 31121 2 592 . 2 . 2 91 91 MET CA C 13 60.252 . . . . . . . B 91 MET CA 2 31121 2 593 . 2 . 2 91 91 MET N N 15 119.789 . . . . . . . B 91 MET N 2 31121 2 594 . 2 . 2 92 92 MET C C 13 178.557 . . . . . . . B 92 MET C 2 31121 2 595 . 2 . 2 92 92 MET CA C 13 59.795 . . . . . . . B 92 MET CA 2 31121 2 596 . 2 . 2 92 92 MET CB C 13 32.795 . . . . . . . B 92 MET CB 2 31121 2 597 . 2 . 2 92 92 MET N N 15 119.141 . . . . . . . B 92 MET N 2 31121 2 598 . 2 . 2 93 93 LEU C C 13 178.619 . . . . . . . B 93 LEU C 2 31121 2 599 . 2 . 2 93 93 LEU CA C 13 58.530 . . . . . . . B 93 LEU CA 2 31121 2 600 . 2 . 2 93 93 LEU CB C 13 40.901 . . . . . . . B 93 LEU CB 2 31121 2 601 . 2 . 2 93 93 LEU N N 15 119.380 . . . . . . . B 93 LEU N 2 31121 2 602 . 2 . 2 94 94 ILE C C 13 177.752 . . . . . . . B 94 ILE C 2 31121 2 603 . 2 . 2 94 94 ILE CA C 13 65.708 . . . . . . . B 94 ILE CA 2 31121 2 604 . 2 . 2 94 94 ILE CB C 13 38.382 . . . . . . . B 94 ILE CB 2 31121 2 605 . 2 . 2 94 94 ILE N N 15 118.118 . . . . . . . B 94 ILE N 2 31121 2 606 . 2 . 2 95 95 CYS C C 13 176.472 . . . . . . . B 95 CYS C 2 31121 2 607 . 2 . 2 95 95 CYS CA C 13 64.744 . . . . . . . B 95 CYS CA 2 31121 2 608 . 2 . 2 95 95 CYS CB C 13 27.016 . . . . . . . B 95 CYS CB 2 31121 2 609 . 2 . 2 95 95 CYS N N 15 116.533 . . . . . . . B 95 CYS N 2 31121 2 610 . 2 . 2 96 96 ALA C C 13 178.887 . . . . . . . B 96 ALA C 2 31121 2 611 . 2 . 2 96 96 ALA CA C 13 55.390 . . . . . . . B 96 ALA CA 2 31121 2 612 . 2 . 2 96 96 ALA CB C 13 18.107 . . . . . . . B 96 ALA CB 2 31121 2 613 . 2 . 2 96 96 ALA N N 15 119.791 . . . . . . . B 96 ALA N 2 31121 2 614 . 2 . 2 97 97 GLY C C 13 175.198 . . . . . . . B 97 GLY C 2 31121 2 615 . 2 . 2 97 97 GLY CA C 13 49.167 . . . . . . . B 97 GLY CA 2 31121 2 616 . 2 . 2 97 97 GLY N N 15 105.201 . . . . . . . B 97 GLY N 2 31121 2 617 . 2 . 2 98 98 VAL C C 13 177.094 . . . . . . . B 98 VAL C 2 31121 2 618 . 2 . 2 98 98 VAL CA C 13 67.220 . . . . . . . B 98 VAL CA 2 31121 2 619 . 2 . 2 98 98 VAL CB C 13 31.661 . . . . . . . B 98 VAL CB 2 31121 2 620 . 2 . 2 98 98 VAL N N 15 119.975 . . . . . . . B 98 VAL N 2 31121 2 621 . 2 . 2 99 99 LEU CA C 13 58.354 . . . . . . . B 99 LEU CA 2 31121 2 622 . 2 . 2 99 99 LEU N N 15 117.083 . . . . . . . B 99 LEU N 2 31121 2 623 . 2 . 2 100 100 ILE C C 13 179.052 . . . . . . . B 100 ILE C 2 31121 2 624 . 2 . 2 100 100 ILE CA C 13 62.123 . . . . . . . B 100 ILE CA 2 31121 2 625 . 2 . 2 100 100 ILE CB C 13 36.320 . . . . . . . B 100 ILE CB 2 31121 2 626 . 2 . 2 101 101 ILE C C 13 178.160 . . . . . . . B 101 ILE C 2 31121 2 627 . 2 . 2 101 101 ILE CA C 13 65.274 . . . . . . . B 101 ILE CA 2 31121 2 628 . 2 . 2 101 101 ILE CB C 13 37.011 . . . . . . . B 101 ILE CB 2 31121 2 629 . 2 . 2 101 101 ILE N N 15 121.841 . . . . . . . B 101 ILE N 2 31121 2 630 . 2 . 2 102 102 ASN CA C 13 56.677 . . . . . . . B 102 ASN CA 2 31121 2 631 . 2 . 2 102 102 ASN CB C 13 38.456 . . . . . . . B 102 ASN CB 2 31121 2 632 . 2 . 2 102 102 ASN N N 15 115.884 . . . . . . . B 102 ASN N 2 31121 2 633 . 2 . 2 103 103 LEU C C 13 178.141 . . . . . . . B 103 LEU C 2 31121 2 634 . 2 . 2 103 103 LEU CA C 13 55.716 . . . . . . . B 103 LEU CA 2 31121 2 635 . 2 . 2 103 103 LEU CB C 13 42.811 . . . . . . . B 103 LEU CB 2 31121 2 636 . 2 . 2 104 104 LEU C C 13 176.913 . . . . . . . B 104 LEU C 2 31121 2 637 . 2 . 2 104 104 LEU CA C 13 54.864 . . . . . . . B 104 LEU CA 2 31121 2 638 . 2 . 2 104 104 LEU CB C 13 45.198 . . . . . . . B 104 LEU CB 2 31121 2 639 . 2 . 2 104 104 LEU N N 15 113.662 . . . . . . . B 104 LEU N 2 31121 2 640 . 2 . 2 105 105 SER C C 13 176.135 . . . . . . . B 105 SER C 2 31121 2 641 . 2 . 2 105 105 SER CA C 13 58.452 . . . . . . . B 105 SER CA 2 31121 2 642 . 2 . 2 105 105 SER CB C 13 64.401 . . . . . . . B 105 SER CB 2 31121 2 643 . 2 . 2 105 105 SER N N 15 112.374 . . . . . . . B 105 SER N 2 31121 2 644 . 2 . 2 106 106 ARG CA C 13 54.515 . . . . . . . B 106 ARG CA 2 31121 2 645 . 2 . 2 106 106 ARG CB C 13 31.197 . . . . . . . B 106 ARG CB 2 31121 2 646 . 2 . 2 106 106 ARG N N 15 127.884 . . . . . . . B 106 ARG N 2 31121 2 stop_ save_