data_52883 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52883 _Entry.Title ; Backbone 1H, 13C, 15N Chemical Shift Assignments for the PII-like signal transduction protein A (PstA) with bound cyclic-di-AMP (c-di-AMP) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-01-23 _Entry.Accession_date 2025-01-23 _Entry.Last_release_date 2025-01-23 _Entry.Original_release_date 2025-01-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Benedikt Soldner . . . 0000-0003-2738-8263 52883 2 Himanshu Singh . . . 0000-0002-2819-6282 52883 3 Elias Akoury . . . 0000-0001-5202-8935 52883 4 Julio Nunez . C.V. . 0000-0002-3128-6764 52883 5 Gregor Witte . . . 0000-0003-0313-0962 52883 6 Elsa Sanchez-Garcia . . . 0000-0002-9211-5803 52883 7 Rasmus Linser . . . 0000-0001-8983-2935 52883 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52883 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 555 52883 '15N chemical shifts' 191 52883 '1H chemical shifts' 191 52883 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-09-18 . original BMRB . 52883 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52882 'the PII-like signal transduction protein A (PstA) with bound cyclic-di-AMP (c-di-AMP)' 52883 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52883 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40770896 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Activation of a Secondary-Messenger Receptor via Allosteric Modulation of a Dynamic Conformational Ensemble ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 64 _Citation.Journal_issue 38 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3773 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e202509394 _Citation.Page_last e202509394 _Citation.Year 2025 _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 Benedikt Soldner . . . . 52883 1 2 Himanshu Singh . . . . 52883 1 3 Elias Akoury . . . . 52883 1 4 Gregor Witte . . . . 52883 1 5 Rasmus Linser . . . . 52883 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Allostery 52883 1 'Intrinsically Disordered Regions' 52883 1 'Nuclear Magnetic Resonance Spectroscopy' 52883 1 'PII-like signal transduction Protein A' 52883 1 'Protein Dynamics' 52883 1 'Secondary Messengers' 52883 1 cyclic-di-AMP 52883 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52883 _Assembly.ID 1 _Assembly.Name 'PII-like signal transduduction Protein A Trimer with bound cyclic-di-AMP' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'PstA, 1' 1 $entity_1 . . yes native no no . . . 52883 1 2 'PstA, 2' 2 $entity_2 . . no native no no . . . 52883 1 3 c-di-AMP 3 $entity_2BA . . no native no no . . . 52883 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52883 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKMIIAIVQDQDSQELADQL VKNNFRATKLATTGGFLRAG NTTFLCGVNDDRVDEILSVI NQTCGNREQLVSPITPMGGS ADSYIPYPVEVEVGGATVFV MPVDAFHQF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 109 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 52883 1 2 . LYS . 52883 1 3 . MET . 52883 1 4 . ILE . 52883 1 5 . ILE . 52883 1 6 . ALA . 52883 1 7 . ILE . 52883 1 8 . VAL . 52883 1 9 . GLN . 52883 1 10 . ASP . 52883 1 11 . GLN . 52883 1 12 . ASP . 52883 1 13 . SER . 52883 1 14 . GLN . 52883 1 15 . GLU . 52883 1 16 . LEU . 52883 1 17 . ALA . 52883 1 18 . ASP . 52883 1 19 . GLN . 52883 1 20 . LEU . 52883 1 21 . VAL . 52883 1 22 . LYS . 52883 1 23 . ASN . 52883 1 24 . ASN . 52883 1 25 . PHE . 52883 1 26 . ARG . 52883 1 27 . ALA . 52883 1 28 . THR . 52883 1 29 . LYS . 52883 1 30 . LEU . 52883 1 31 . ALA . 52883 1 32 . THR . 52883 1 33 . THR . 52883 1 34 . GLY . 52883 1 35 . GLY . 52883 1 36 . PHE . 52883 1 37 . LEU . 52883 1 38 . ARG . 52883 1 39 . ALA . 52883 1 40 . GLY . 52883 1 41 . ASN . 52883 1 42 . THR . 52883 1 43 . THR . 52883 1 44 . PHE . 52883 1 45 . LEU . 52883 1 46 . CYS . 52883 1 47 . GLY . 52883 1 48 . VAL . 52883 1 49 . ASN . 52883 1 50 . ASP . 52883 1 51 . ASP . 52883 1 52 . ARG . 52883 1 53 . VAL . 52883 1 54 . ASP . 52883 1 55 . GLU . 52883 1 56 . ILE . 52883 1 57 . LEU . 52883 1 58 . SER . 52883 1 59 . VAL . 52883 1 60 . ILE . 52883 1 61 . ASN . 52883 1 62 . GLN . 52883 1 63 . THR . 52883 1 64 . CYS . 52883 1 65 . GLY . 52883 1 66 . ASN . 52883 1 67 . ARG . 52883 1 68 . GLU . 52883 1 69 . GLN . 52883 1 70 . LEU . 52883 1 71 . VAL . 52883 1 72 . SER . 52883 1 73 . PRO . 52883 1 74 . ILE . 52883 1 75 . THR . 52883 1 76 . PRO . 52883 1 77 . MET . 52883 1 78 . GLY . 52883 1 79 . GLY . 52883 1 80 . SER . 52883 1 81 . ALA . 52883 1 82 . ASP . 52883 1 83 . SER . 52883 1 84 . TYR . 52883 1 85 . ILE . 52883 1 86 . PRO . 52883 1 87 . TYR . 52883 1 88 . PRO . 52883 1 89 . VAL . 52883 1 90 . GLU . 52883 1 91 . VAL . 52883 1 92 . GLU . 52883 1 93 . VAL . 52883 1 94 . GLY . 52883 1 95 . GLY . 52883 1 96 . ALA . 52883 1 97 . THR . 52883 1 98 . VAL . 52883 1 99 . PHE . 52883 1 100 . VAL . 52883 1 101 . MET . 52883 1 102 . PRO . 52883 1 103 . VAL . 52883 1 104 . ASP . 52883 1 105 . ALA . 52883 1 106 . PHE . 52883 1 107 . HIS . 52883 1 108 . GLN . 52883 1 109 . PHE . 52883 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 52883 1 . LYS 2 2 52883 1 . MET 3 3 52883 1 . ILE 4 4 52883 1 . ILE 5 5 52883 1 . ALA 6 6 52883 1 . ILE 7 7 52883 1 . VAL 8 8 52883 1 . GLN 9 9 52883 1 . ASP 10 10 52883 1 . GLN 11 11 52883 1 . ASP 12 12 52883 1 . SER 13 13 52883 1 . GLN 14 14 52883 1 . GLU 15 15 52883 1 . LEU 16 16 52883 1 . ALA 17 17 52883 1 . ASP 18 18 52883 1 . GLN 19 19 52883 1 . LEU 20 20 52883 1 . VAL 21 21 52883 1 . LYS 22 22 52883 1 . ASN 23 23 52883 1 . ASN 24 24 52883 1 . PHE 25 25 52883 1 . ARG 26 26 52883 1 . ALA 27 27 52883 1 . THR 28 28 52883 1 . LYS 29 29 52883 1 . LEU 30 30 52883 1 . ALA 31 31 52883 1 . THR 32 32 52883 1 . THR 33 33 52883 1 . GLY 34 34 52883 1 . GLY 35 35 52883 1 . PHE 36 36 52883 1 . LEU 37 37 52883 1 . ARG 38 38 52883 1 . ALA 39 39 52883 1 . GLY 40 40 52883 1 . ASN 41 41 52883 1 . THR 42 42 52883 1 . THR 43 43 52883 1 . PHE 44 44 52883 1 . LEU 45 45 52883 1 . CYS 46 46 52883 1 . GLY 47 47 52883 1 . VAL 48 48 52883 1 . ASN 49 49 52883 1 . ASP 50 50 52883 1 . ASP 51 51 52883 1 . ARG 52 52 52883 1 . VAL 53 53 52883 1 . ASP 54 54 52883 1 . GLU 55 55 52883 1 . ILE 56 56 52883 1 . LEU 57 57 52883 1 . SER 58 58 52883 1 . VAL 59 59 52883 1 . ILE 60 60 52883 1 . ASN 61 61 52883 1 . GLN 62 62 52883 1 . THR 63 63 52883 1 . CYS 64 64 52883 1 . GLY 65 65 52883 1 . ASN 66 66 52883 1 . ARG 67 67 52883 1 . GLU 68 68 52883 1 . GLN 69 69 52883 1 . LEU 70 70 52883 1 . VAL 71 71 52883 1 . SER 72 72 52883 1 . PRO 73 73 52883 1 . ILE 74 74 52883 1 . THR 75 75 52883 1 . PRO 76 76 52883 1 . MET 77 77 52883 1 . GLY 78 78 52883 1 . GLY 79 79 52883 1 . SER 80 80 52883 1 . ALA 81 81 52883 1 . ASP 82 82 52883 1 . SER 83 83 52883 1 . TYR 84 84 52883 1 . ILE 85 85 52883 1 . PRO 86 86 52883 1 . TYR 87 87 52883 1 . PRO 88 88 52883 1 . VAL 89 89 52883 1 . GLU 90 90 52883 1 . VAL 91 91 52883 1 . GLU 92 92 52883 1 . VAL 93 93 52883 1 . GLY 94 94 52883 1 . GLY 95 95 52883 1 . ALA 96 96 52883 1 . THR 97 97 52883 1 . VAL 98 98 52883 1 . PHE 99 99 52883 1 . VAL 100 100 52883 1 . MET 101 101 52883 1 . PRO 102 102 52883 1 . VAL 103 103 52883 1 . ASP 104 104 52883 1 . ALA 105 105 52883 1 . PHE 106 106 52883 1 . HIS 107 107 52883 1 . GLN 108 108 52883 1 . PHE 109 109 52883 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52883 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MKMIIAIVQDQDSQELADQL VKNNFRATKLATTGGFLRAG NTTFLCGVNDDRVDEILSVI NQTCGNREQLVSPITPMGGS ADSYIPYPVEVEVGGATVFV MPVDAFHQF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 -19 MET . 52883 2 2 -18 GLY . 52883 2 3 -17 SER . 52883 2 4 -16 SER . 52883 2 5 -15 HIS . 52883 2 6 -14 HIS . 52883 2 7 -13 HIS . 52883 2 8 -12 HIS . 52883 2 9 -11 HIS . 52883 2 10 -10 HIS . 52883 2 11 -9 SER . 52883 2 12 -8 SER . 52883 2 13 -7 GLY . 52883 2 14 -6 LEU . 52883 2 15 -5 VAL . 52883 2 16 -4 PRO . 52883 2 17 -3 ARG . 52883 2 18 -2 GLY . 52883 2 19 -1 SER . 52883 2 20 0 HIS . 52883 2 21 1 MET . 52883 2 22 2 LYS . 52883 2 23 3 MET . 52883 2 24 4 ILE . 52883 2 25 5 ILE . 52883 2 26 6 ALA . 52883 2 27 7 ILE . 52883 2 28 8 VAL . 52883 2 29 9 GLN . 52883 2 30 10 ASP . 52883 2 31 11 GLN . 52883 2 32 12 ASP . 52883 2 33 13 SER . 52883 2 34 14 GLN . 52883 2 35 15 GLU . 52883 2 36 16 LEU . 52883 2 37 17 ALA . 52883 2 38 18 ASP . 52883 2 39 19 GLN . 52883 2 40 20 LEU . 52883 2 41 21 VAL . 52883 2 42 22 LYS . 52883 2 43 23 ASN . 52883 2 44 24 ASN . 52883 2 45 25 PHE . 52883 2 46 26 ARG . 52883 2 47 27 ALA . 52883 2 48 28 THR . 52883 2 49 29 LYS . 52883 2 50 30 LEU . 52883 2 51 31 ALA . 52883 2 52 32 THR . 52883 2 53 33 THR . 52883 2 54 34 GLY . 52883 2 55 35 GLY . 52883 2 56 36 PHE . 52883 2 57 37 LEU . 52883 2 58 38 ARG . 52883 2 59 39 ALA . 52883 2 60 40 GLY . 52883 2 61 41 ASN . 52883 2 62 42 THR . 52883 2 63 43 THR . 52883 2 64 44 PHE . 52883 2 65 45 LEU . 52883 2 66 46 CYS . 52883 2 67 47 GLY . 52883 2 68 48 VAL . 52883 2 69 49 ASN . 52883 2 70 50 ASP . 52883 2 71 51 ASP . 52883 2 72 52 ARG . 52883 2 73 53 VAL . 52883 2 74 54 ASP . 52883 2 75 55 GLU . 52883 2 76 56 ILE . 52883 2 77 57 LEU . 52883 2 78 58 SER . 52883 2 79 59 VAL . 52883 2 80 60 ILE . 52883 2 81 61 ASN . 52883 2 82 62 GLN . 52883 2 83 63 THR . 52883 2 84 64 CYS . 52883 2 85 65 GLY . 52883 2 86 66 ASN . 52883 2 87 67 ARG . 52883 2 88 68 GLU . 52883 2 89 69 GLN . 52883 2 90 70 LEU . 52883 2 91 71 VAL . 52883 2 92 72 SER . 52883 2 93 73 PRO . 52883 2 94 74 ILE . 52883 2 95 75 THR . 52883 2 96 76 PRO . 52883 2 97 77 MET . 52883 2 98 78 GLY . 52883 2 99 79 GLY . 52883 2 100 80 SER . 52883 2 101 81 ALA . 52883 2 102 82 ASP . 52883 2 103 83 SER . 52883 2 104 84 TYR . 52883 2 105 85 ILE . 52883 2 106 86 PRO . 52883 2 107 87 TYR . 52883 2 108 88 PRO . 52883 2 109 89 VAL . 52883 2 110 90 GLU . 52883 2 111 91 VAL . 52883 2 112 92 GLU . 52883 2 113 93 VAL . 52883 2 114 94 GLY . 52883 2 115 95 GLY . 52883 2 116 96 ALA . 52883 2 117 97 THR . 52883 2 118 98 VAL . 52883 2 119 99 PHE . 52883 2 120 100 VAL . 52883 2 121 101 MET . 52883 2 122 102 PRO . 52883 2 123 103 VAL . 52883 2 124 104 ASP . 52883 2 125 105 ALA . 52883 2 126 106 PHE . 52883 2 127 107 HIS . 52883 2 128 108 GLN . 52883 2 129 109 PHE . 52883 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 52883 2 . GLY 2 2 52883 2 . SER 3 3 52883 2 . SER 4 4 52883 2 . HIS 5 5 52883 2 . HIS 6 6 52883 2 . HIS 7 7 52883 2 . HIS 8 8 52883 2 . HIS 9 9 52883 2 . HIS 10 10 52883 2 . SER 11 11 52883 2 . SER 12 12 52883 2 . GLY 13 13 52883 2 . LEU 14 14 52883 2 . VAL 15 15 52883 2 . PRO 16 16 52883 2 . ARG 17 17 52883 2 . GLY 18 18 52883 2 . SER 19 19 52883 2 . HIS 20 20 52883 2 . MET 21 21 52883 2 . LYS 22 22 52883 2 . MET 23 23 52883 2 . ILE 24 24 52883 2 . ILE 25 25 52883 2 . ALA 26 26 52883 2 . ILE 27 27 52883 2 . VAL 28 28 52883 2 . GLN 29 29 52883 2 . ASP 30 30 52883 2 . GLN 31 31 52883 2 . ASP 32 32 52883 2 . SER 33 33 52883 2 . GLN 34 34 52883 2 . GLU 35 35 52883 2 . LEU 36 36 52883 2 . ALA 37 37 52883 2 . ASP 38 38 52883 2 . GLN 39 39 52883 2 . LEU 40 40 52883 2 . VAL 41 41 52883 2 . LYS 42 42 52883 2 . ASN 43 43 52883 2 . ASN 44 44 52883 2 . PHE 45 45 52883 2 . ARG 46 46 52883 2 . ALA 47 47 52883 2 . THR 48 48 52883 2 . LYS 49 49 52883 2 . LEU 50 50 52883 2 . ALA 51 51 52883 2 . THR 52 52 52883 2 . THR 53 53 52883 2 . GLY 54 54 52883 2 . GLY 55 55 52883 2 . PHE 56 56 52883 2 . LEU 57 57 52883 2 . ARG 58 58 52883 2 . ALA 59 59 52883 2 . GLY 60 60 52883 2 . ASN 61 61 52883 2 . THR 62 62 52883 2 . THR 63 63 52883 2 . PHE 64 64 52883 2 . LEU 65 65 52883 2 . CYS 66 66 52883 2 . GLY 67 67 52883 2 . VAL 68 68 52883 2 . ASN 69 69 52883 2 . ASP 70 70 52883 2 . ASP 71 71 52883 2 . ARG 72 72 52883 2 . VAL 73 73 52883 2 . ASP 74 74 52883 2 . GLU 75 75 52883 2 . ILE 76 76 52883 2 . LEU 77 77 52883 2 . SER 78 78 52883 2 . VAL 79 79 52883 2 . ILE 80 80 52883 2 . ASN 81 81 52883 2 . GLN 82 82 52883 2 . THR 83 83 52883 2 . CYS 84 84 52883 2 . GLY 85 85 52883 2 . ASN 86 86 52883 2 . ARG 87 87 52883 2 . GLU 88 88 52883 2 . GLN 89 89 52883 2 . LEU 90 90 52883 2 . VAL 91 91 52883 2 . SER 92 92 52883 2 . PRO 93 93 52883 2 . ILE 94 94 52883 2 . THR 95 95 52883 2 . PRO 96 96 52883 2 . MET 97 97 52883 2 . GLY 98 98 52883 2 . GLY 99 99 52883 2 . SER 100 100 52883 2 . ALA 101 101 52883 2 . ASP 102 102 52883 2 . SER 103 103 52883 2 . TYR 104 104 52883 2 . ILE 105 105 52883 2 . PRO 106 106 52883 2 . TYR 107 107 52883 2 . PRO 108 108 52883 2 . VAL 109 109 52883 2 . GLU 110 110 52883 2 . VAL 111 111 52883 2 . GLU 112 112 52883 2 . VAL 113 113 52883 2 . GLY 114 114 52883 2 . GLY 115 115 52883 2 . ALA 116 116 52883 2 . THR 117 117 52883 2 . VAL 118 118 52883 2 . PHE 119 119 52883 2 . VAL 120 120 52883 2 . MET 121 121 52883 2 . PRO 122 122 52883 2 . VAL 123 123 52883 2 . ASP 124 124 52883 2 . ALA 125 125 52883 2 . PHE 126 126 52883 2 . HIS 127 127 52883 2 . GLN 128 128 52883 2 . PHE 129 129 52883 2 stop_ save_ save_entity_2BA _Entity.Sf_category entity _Entity.Sf_framecode entity_2BA _Entity.Entry_ID 52883 _Entity.ID 3 _Entity.BMRB_code 2BA _Entity.Name entity_2BA _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 2BA _Entity.Nonpolymer_comp_label $chem_comp_2BA _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 658.412 _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 ; (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide ; BMRB 52883 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide ; BMRB 52883 3 2BA 'Three letter code' 52883 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 2BA $chem_comp_2BA 52883 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52883 _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 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 52883 1 2 2 $entity_2 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 52883 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52883 _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' . . . Escherichia coli BL21(DE3) . . plasmid . . SACOL0525 . . . 52883 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . SACOL0525 . . . 52883 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2BA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2BA _Chem_comp.Entry_ID 52883 _Chem_comp.ID 2BA _Chem_comp.Provenance PDB _Chem_comp.Name ; (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 2BA _Chem_comp.PDB_code 2BA _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 2BA _Chem_comp.Number_atoms_all 68 _Chem_comp.Number_atoms_nh 44 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 ; _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 bis-(3',5')-cyclic-dimeric-Adenosine-monophosphate _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C20 H24 N10 O12 P2' _Chem_comp.Formula_weight 658.412 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3C1Y _Chem_comp.Processing_site PDBJ _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/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 ; InChI InChI 1.03 52883 2BA Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P@](O)(=O)O[C@H]4[C@H]3O)n6cnc7c(N)ncnc67 SMILES_CANONICAL CACTVS 3.341 52883 2BA Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7c(N)ncnc67 SMILES CACTVS 3.341 52883 2BA O=P5(OCC7OC(n1c2ncnc(N)c2nc1)C(O)C7OP(=O)(O)OCC6OC(n3c4ncnc(N)c4nc3)C(O)C6O5)O SMILES ACDLabs 10.04 52883 2BA PDXMFTWFFKBFIN-XPWFQUROSA-N InChIKey InChI 1.03 52883 2BA c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6ncnc7N)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 52883 2BA c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H](CO[P@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6ncnc7N)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52883 2BA 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 ; (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide ; 'SYSTEMATIC NAME' ACDLabs 10.04 52883 2BA 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 . . R 0 . . . 1 N N . . . . 67.613 . 14.395 . -38.053 . 0.737 2.301 0.576 1 . 52883 2BA O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 69.033 . 14.775 . -37.740 . 0.935 2.627 -0.854 2 . 52883 2BA O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 67.228 . 13.142 . -37.288 . 0.464 3.656 1.403 3 . 52883 2BA O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 66.604 . 15.574 . -37.607 . -0.526 1.315 0.732 4 . 52883 2BA C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 65.225 . 15.369 . -37.807 . -1.877 1.736 0.522 5 . 52883 2BA C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 64.318 . 16.584 . -37.798 . -2.831 0.719 1.149 6 . 52883 2BA O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 64.680 . 17.458 . -36.743 . -4.173 1.207 1.079 7 . 52883 2BA C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 64.388 . 17.405 . -39.041 . -2.776 -0.602 0.366 8 . 52883 2BA O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 63.959 . 16.629 . -40.177 . -2.059 -1.589 1.112 9 . 52883 2BA C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 63.714 . 18.662 . -38.504 . -4.247 -1.025 0.197 10 . 52883 2BA O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 62.276 . 18.574 . -38.502 . -4.497 -2.245 0.897 11 . 52883 2BA C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 64.303 . 18.801 . -37.089 . -5.063 0.121 0.813 12 . 52883 2BA N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 65.756 . 19.727 . -37.179 . -6.101 0.551 -0.128 13 . 52883 2BA C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 67.133 . 19.526 . -37.063 . -6.009 1.582 -1.015 14 . 52883 2BA N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 67.779 . 20.645 . -37.216 . -7.115 1.684 -1.694 15 . 52883 2BA C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 66.891 . 21.650 . -37.425 . -7.984 0.728 -1.287 16 . 52883 2BA C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 66.979 . 23.064 . -37.651 . -9.291 0.362 -1.649 17 . 52883 2BA N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 68.212 . 23.671 . -37.681 . -9.972 1.052 -2.637 18 . 52883 2BA N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 65.827 . 23.793 . -37.828 . -9.859 -0.662 -1.021 19 . 52883 2BA C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 64.594 . 23.218 . -37.801 . -9.218 -1.327 -0.078 20 . 52883 2BA N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 64.489 . 21.887 . -37.592 . -7.993 -1.020 0.294 21 . 52883 2BA C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 65.576 . 21.078 . -37.408 . -7.342 -0.014 -0.281 22 . 52883 2BA P1 P1 P1 1P . P . . R 0 . . . 1 N N . . . . 64.450 . 16.884 . -41.720 . -0.718 -2.295 0.569 23 . 52883 2BA O1P1 O1P1 O1P1 1O1P . O . . N 0 . . . 0 N N . . . . 64.545 . 18.381 . -41.839 . -0.830 -2.512 -0.891 24 . 52883 2BA O2P1 O2P1 O2P1 1O2P . O . . N 0 . . . 0 N N . . . . 63.434 . 16.316 . -42.694 . -0.521 -3.712 1.308 25 . 52883 2BA O5'1 O5'1 O5'1 1O5* . O . . N 0 . . . 0 N N . . . . 65.844 . 16.189 . -42.028 . 0.549 -1.350 0.875 26 . 52883 2BA C5'1 C5'1 C5'1 1C5* . C . . N 0 . . . 0 N N . . . . 65.930 . 14.797 . -41.967 . 1.898 -1.750 0.627 27 . 52883 2BA C4'1 C4'1 C4'1 1C4* . C . . R 0 . . . 0 N N . . . . 67.264 . 14.145 . -41.801 . 2.853 -0.717 1.225 28 . 52883 2BA O4'1 O4'1 O4'1 1O4* . O . . N 0 . . . 0 N N . . . . 68.150 . 14.646 . -42.813 . 4.198 -1.198 1.150 29 . 52883 2BA C3'1 C3'1 C3'1 1C3* . C . . S 0 . . . 0 N N . . . . 67.891 . 14.431 . -40.439 . 2.783 0.591 0.421 30 . 52883 2BA O3'1 O3'1 O3'1 1O3* . O . . N 0 . . . 0 N N . . . . 67.432 . 13.718 . -39.334 . 2.056 1.580 1.150 31 . 52883 2BA C2'1 C2'1 C2'1 1C2* . C . . R 0 . . . 0 N N . . . . 69.352 . 14.310 . -40.845 . 4.250 1.026 0.245 32 . 52883 2BA O2'1 O2'1 O2'1 1O2* . O . . N 0 . . . 0 N N . . . . 69.805 . 12.971 . -40.718 . 4.493 2.248 0.945 33 . 52883 2BA C1'1 C1'1 C1'1 1C1* . C . . R 0 . . . 0 N N . . . . 69.445 . 14.768 . -42.289 . 5.080 -0.113 0.854 34 . 52883 2BA N91 N91 N91 1N9 . N . . N 0 . . . 1 Y N . . . . 70.085 . 16.099 . -42.272 . 6.099 -0.550 -0.104 35 . 52883 2BA C81 C81 C81 1C8 . C . . N 0 . . . 1 Y N . . . . 69.380 . 17.309 . -42.405 . 5.990 -1.589 -0.979 36 . 52883 2BA N71 N71 N71 1N7 . N . . N 0 . . . 1 Y N . . . . 70.191 . 18.334 . -42.343 . 7.081 -1.696 -1.680 37 . 52883 2BA C51 C51 C51 1C5 . C . . N 0 . . . 1 Y N . . . . 71.456 . 17.876 . -42.170 . 7.957 -0.734 -1.301 38 . 52883 2BA C61 C61 C61 1C6 . C . . N 0 . . . 1 Y N . . . . 72.757 . 18.472 . -42.025 . 9.255 -0.369 -1.694 39 . 52883 2BA N61 N61 N61 1N6 . N . . N 0 . . . 1 N N . . . . 72.902 . 19.846 . -42.042 . 9.916 -1.068 -2.690 40 . 52883 2BA N11 N11 N11 1N1 . N . . N 0 . . . 1 Y N . . . . 73.850 . 17.654 . -41.864 . 9.834 0.662 -1.088 41 . 52883 2BA C21 C21 C21 1C2 . C . . N 0 . . . 1 Y N . . . . 73.752 . 16.291 . -41.835 . 9.211 1.335 -0.138 42 . 52883 2BA N31 N31 N31 1N3 . N . . N 0 . . . 1 Y N . . . . 72.540 . 15.705 . -41.964 . 7.995 1.029 0.263 43 . 52883 2BA C41 C41 C41 1C4 . C . . N 0 . . . 1 Y N . . . . 71.396 . 16.436 . -42.127 . 7.334 0.017 -0.289 44 . 52883 2BA H5' H5' H5' H5* . H . . N 0 . . . 1 N N . . . . 65.115 . 14.898 . -38.795 . -2.030 2.711 0.986 45 . 52883 2BA H5'A H5'A H5'A H5*A . H . . N 0 . . . 0 N N . . . . 64.902 . 14.771 . -36.942 . -2.074 1.808 -0.548 46 . 52883 2BA H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 63.304 . 16.172 . -37.691 . -2.556 0.545 2.190 47 . 52883 2BA H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 65.328 . 17.721 . -39.516 . -2.311 -0.447 -0.608 48 . 52883 2BA H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 63.906 . 19.543 . -39.134 . -4.489 -1.138 -0.860 49 . 52883 2BA HO2' HO2' HO2' HO2* . H . . N 0 . . . 0 N N . . . . 61.961 . 18.555 . -37.606 . -5.409 -2.560 0.825 50 . 52883 2BA H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 63.605 . 19.273 . -36.382 . -5.525 -0.213 1.742 51 . 52883 2BA H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 67.599 . 18.571 . -36.872 . -5.146 2.220 -1.136 52 . 52883 2BA HN6 HN6 HN6 HN6 . H . . N 0 . . . 1 N N . . . . 68.488 . 23.818 . -38.631 . -9.546 1.798 -3.089 53 . 52883 2BA HN6A HN6A HN6A HN6A . H . . N 0 . . . 0 N N . . . . 68.162 . 24.551 . -37.208 . -10.874 0.790 -2.878 54 . 52883 2BA H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 63.708 . 23.819 . -37.945 . -9.717 -2.152 0.408 55 . 52883 2BA HC5' HC5' HC5' HC5* . H . . N 0 . . . 0 N N . . . . 65.328 . 14.490 . -41.099 . 2.080 -2.721 1.086 56 . 52883 2BA HC5A HC5A HC5A HC5A . H . . N 0 . . . 0 N N . . . . 65.599 . 14.469 . -42.964 . 2.065 -1.819 -0.448 57 . 52883 2BA HC4' HC4' HC4' HC4* . H . . N 0 . . . 0 N N . . . . 67.113 . 13.059 . -41.886 . 2.589 -0.526 2.266 58 . 52883 2BA HC3' HC3' HC3' HC3* . H . . N 0 . . . 0 N N . . . . 67.618 . 15.396 . -39.986 . 2.321 0.414 -0.551 59 . 52883 2BA HC2' HC2' HC2' HC2* . H . . N 0 . . . 0 N N . . . . 69.988 . 14.926 . -40.193 . 4.485 1.143 -0.813 60 . 52883 2BA HO2A HO2A HO2A HO2A . H . . N 0 . . . 0 N N . . . . 69.906 . 12.587 . -41.581 . 5.402 2.570 0.869 61 . 52883 2BA HC1' HC1' HC1' HC1* . H . . N 0 . . . 0 N N . . . . 70.080 . 14.178 . -42.967 . 5.561 0.231 1.770 62 . 52883 2BA HC8 HC8 HC8 HC8 . H . . N 0 . . . 1 N N . . . . 68.311 . 17.382 . -42.540 . 5.126 -2.230 -1.075 63 . 52883 2BA H1N6 H1N6 H1N6 H1N6 . H . . N 0 . . . 0 N N . . . . 72.937 . 20.190 . -41.104 . 9.483 -1.819 -3.125 64 . 52883 2BA H1NA H1NA H1NA H1NA . H . . N 0 . . . 0 N N . . . . 73.749 . 20.086 . -42.516 . 10.813 -0.806 -2.952 65 . 52883 2BA HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 N N . . . . 74.637 . 15.685 . -41.710 . 9.719 2.166 0.329 66 . 52883 2BA H2P H2P H2P H2P . H . . N 0 . . . 1 N N . . . . 67.148 . 12.414 . -37.892 . -0.318 4.144 1.110 67 . 52883 2BA H2OP H2OP H2OP H2OP . H . . N 0 . . . 0 N N . . . . 62.602 . 16.197 . -42.251 . 0.269 -4.194 1.029 68 . 52883 2BA 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 . DOUB P O1P N N 1 . 52883 2BA 2 . SING P O2P N N 2 . 52883 2BA 3 . SING P O5' N N 3 . 52883 2BA 4 . SING P O3'1 N N 4 . 52883 2BA 5 . SING O5' C5' N N 5 . 52883 2BA 6 . SING C5' C4' N N 6 . 52883 2BA 7 . SING C4' O4' N N 7 . 52883 2BA 8 . SING C4' C3' N N 8 . 52883 2BA 9 . SING O4' C1' N N 9 . 52883 2BA 10 . SING C3' O3' N N 10 . 52883 2BA 11 . SING C3' C2' N N 11 . 52883 2BA 12 . SING O3' P1 N N 12 . 52883 2BA 13 . SING C2' O2' N N 13 . 52883 2BA 14 . SING C2' C1' N N 14 . 52883 2BA 15 . SING C1' N9 N N 15 . 52883 2BA 16 . SING N9 C8 Y N 16 . 52883 2BA 17 . SING N9 C4 Y N 17 . 52883 2BA 18 . DOUB C8 N7 Y N 18 . 52883 2BA 19 . SING N7 C5 Y N 19 . 52883 2BA 20 . DOUB C5 C6 Y N 20 . 52883 2BA 21 . SING C5 C4 Y N 21 . 52883 2BA 22 . SING C6 N6 N N 22 . 52883 2BA 23 . SING C6 N1 Y N 23 . 52883 2BA 24 . DOUB N1 C2 Y N 24 . 52883 2BA 25 . SING C2 N3 Y N 25 . 52883 2BA 26 . DOUB N3 C4 Y N 26 . 52883 2BA 27 . DOUB P1 O1P1 N N 27 . 52883 2BA 28 . SING P1 O2P1 N N 28 . 52883 2BA 29 . SING P1 O5'1 N N 29 . 52883 2BA 30 . SING O5'1 C5'1 N N 30 . 52883 2BA 31 . SING C5'1 C4'1 N N 31 . 52883 2BA 32 . SING C4'1 O4'1 N N 32 . 52883 2BA 33 . SING C4'1 C3'1 N N 33 . 52883 2BA 34 . SING O4'1 C1'1 N N 34 . 52883 2BA 35 . SING C3'1 O3'1 N N 35 . 52883 2BA 36 . SING C3'1 C2'1 N N 36 . 52883 2BA 37 . SING C2'1 O2'1 N N 37 . 52883 2BA 38 . SING C2'1 C1'1 N N 38 . 52883 2BA 39 . SING C1'1 N91 N N 39 . 52883 2BA 40 . SING N91 C81 Y N 40 . 52883 2BA 41 . SING N91 C41 Y N 41 . 52883 2BA 42 . DOUB C81 N71 Y N 42 . 52883 2BA 43 . SING N71 C51 Y N 43 . 52883 2BA 44 . DOUB C51 C61 Y N 44 . 52883 2BA 45 . SING C51 C41 Y N 45 . 52883 2BA 46 . SING C61 N61 N N 46 . 52883 2BA 47 . SING C61 N11 Y N 47 . 52883 2BA 48 . DOUB N11 C21 Y N 48 . 52883 2BA 49 . SING C21 N31 Y N 49 . 52883 2BA 50 . DOUB N31 C41 Y N 50 . 52883 2BA 51 . SING C5' H5' N N 51 . 52883 2BA 52 . SING C5' H5'A N N 52 . 52883 2BA 53 . SING C4' H4' N N 53 . 52883 2BA 54 . SING C3' H3' N N 54 . 52883 2BA 55 . SING C2' H2' N N 55 . 52883 2BA 56 . SING O2' HO2' N N 56 . 52883 2BA 57 . SING C1' H1' N N 57 . 52883 2BA 58 . SING C8 H8 N N 58 . 52883 2BA 59 . SING N6 HN6 N N 59 . 52883 2BA 60 . SING N6 HN6A N N 60 . 52883 2BA 61 . SING C2 H2 N N 61 . 52883 2BA 62 . SING C5'1 HC5' N N 62 . 52883 2BA 63 . SING C5'1 HC5A N N 63 . 52883 2BA 64 . SING C4'1 HC4' N N 64 . 52883 2BA 65 . SING C3'1 HC3' N N 65 . 52883 2BA 66 . SING C2'1 HC2' N N 66 . 52883 2BA 67 . SING O2'1 HO2A N N 67 . 52883 2BA 68 . SING C1'1 HC1' N N 68 . 52883 2BA 69 . SING C81 HC8 N N 69 . 52883 2BA 70 . SING N61 H1N6 N N 70 . 52883 2BA 71 . SING N61 H1NA N N 71 . 52883 2BA 72 . SING C21 HC2 N N 72 . 52883 2BA 73 . SING O2P H2P N N 73 . 52883 2BA 74 . SING O2P1 H2OP N N 74 . 52883 2BA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52883 _Sample.ID 1 _Sample.Name 'PII-like signal transduction Protein A' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'PII-like signal transdusduction Protein A' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.55 0.5 0.6 mM . . . . 52883 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52883 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.4 . pH 52883 1 pressure 1 . atm 52883 1 temperature 303.15 . K 52883 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52883 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52883 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52883 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52883 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52883 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52883 3 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 52883 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52883 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52883 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52883 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52883 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52883 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52883 1 6 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52883 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 52883 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 52883 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52883 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 52883 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52883 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned Backbone Chemical Shifts of PstA c-di-AMP without His-Tag' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 52883 1 3 '3D HNCA' . . . 52883 1 4 '3D HNCACB' . . . 52883 1 5 '3D HNCO' . . . 52883 1 6 '3D HN(CA)CO' . . . 52883 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52883 1 2 $software_2 . . 52883 1 3 $software_3 . . 52883 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 8.719 0.012 . 1 . . . . . 1 MET H . 52883 1 2 . 1 . 1 1 1 MET C C 13 172.700 0.012 . 1 . . . . . 1 MET C . 52883 1 3 . 1 . 1 1 1 MET CA C 13 51.303 0.014 . 1 . . . . . 1 MET CA . 52883 1 4 . 1 . 1 1 1 MET CB C 13 32.149 0.000 . 1 . . . . . 1 MET CB . 52883 1 5 . 1 . 1 1 1 MET N N 15 120.063 0.042 . 1 . . . . . 1 MET N . 52883 1 6 . 1 . 1 2 2 LYS H H 1 9.023 0.004 . 1 . . . . . 2 LYS H . 52883 1 7 . 1 . 1 2 2 LYS C C 13 172.235 0.007 . 1 . . . . . 2 LYS C . 52883 1 8 . 1 . 1 2 2 LYS CA C 13 49.924 0.000 . 1 . . . . . 2 LYS CA . 52883 1 9 . 1 . 1 2 2 LYS CB C 13 32.434 0.000 . 1 . . . . . 2 LYS CB . 52883 1 10 . 1 . 1 2 2 LYS N N 15 117.087 0.052 . 1 . . . . . 2 LYS N . 52883 1 11 . 1 . 1 3 3 MET H H 1 9.353 0.010 . 1 . . . . . 3 MET H . 52883 1 12 . 1 . 1 3 3 MET C C 13 171.528 0.000 . 1 . . . . . 3 MET C . 52883 1 13 . 1 . 1 3 3 MET CA C 13 50.150 0.000 . 1 . . . . . 3 MET CA . 52883 1 14 . 1 . 1 3 3 MET CB C 13 29.473 0.000 . 1 . . . . . 3 MET CB . 52883 1 15 . 1 . 1 3 3 MET N N 15 120.655 0.160 . 1 . . . . . 3 MET N . 52883 1 16 . 1 . 1 4 4 ILE H H 1 9.194 0.005 . 1 . . . . . 4 ILE H . 52883 1 17 . 1 . 1 4 4 ILE C C 13 173.125 0.000 . 1 . . . . . 4 ILE C . 52883 1 18 . 1 . 1 4 4 ILE CB C 13 33.735 0.000 . 1 . . . . . 4 ILE CB . 52883 1 19 . 1 . 1 4 4 ILE N N 15 130.560 0.023 . 1 . . . . . 4 ILE N . 52883 1 20 . 1 . 1 5 5 ILE H H 1 8.905 0.003 . 1 . . . . . 5 ILE H . 52883 1 21 . 1 . 1 5 5 ILE C C 13 172.776 0.000 . 1 . . . . . 5 ILE C . 52883 1 22 . 1 . 1 5 5 ILE CB C 13 36.083 0.000 . 1 . . . . . 5 ILE CB . 52883 1 23 . 1 . 1 5 5 ILE N N 15 126.371 0.084 . 1 . . . . . 5 ILE N . 52883 1 24 . 1 . 1 6 6 ALA H H 1 9.281 0.007 . 1 . . . . . 6 ALA H . 52883 1 25 . 1 . 1 6 6 ALA C C 13 172.468 0.000 . 1 . . . . . 6 ALA C . 52883 1 26 . 1 . 1 6 6 ALA CA C 13 46.435 0.000 . 1 . . . . . 6 ALA CA . 52883 1 27 . 1 . 1 6 6 ALA CB C 13 18.033 0.000 . 1 . . . . . 6 ALA CB . 52883 1 28 . 1 . 1 6 6 ALA N N 15 128.478 0.050 . 1 . . . . . 6 ALA N . 52883 1 29 . 1 . 1 7 7 ILE H H 1 9.453 0.003 . 1 . . . . . 7 ILE H . 52883 1 30 . 1 . 1 7 7 ILE C C 13 174.647 0.000 . 1 . . . . . 7 ILE C . 52883 1 31 . 1 . 1 7 7 ILE CA C 13 59.218 0.000 . 1 . . . . . 7 ILE CA . 52883 1 32 . 1 . 1 7 7 ILE CB C 13 36.015 0.000 . 1 . . . . . 7 ILE CB . 52883 1 33 . 1 . 1 7 7 ILE N N 15 125.546 0.019 . 1 . . . . . 7 ILE N . 52883 1 34 . 1 . 1 8 8 VAL H H 1 9.533 0.003 . 1 . . . . . 8 VAL H . 52883 1 35 . 1 . 1 8 8 VAL C C 13 172.366 0.000 . 1 . . . . . 8 VAL C . 52883 1 36 . 1 . 1 8 8 VAL CA C 13 55.801 0.051 . 1 . . . . . 8 VAL CA . 52883 1 37 . 1 . 1 8 8 VAL CB C 13 31.807 0.002 . 1 . . . . . 8 VAL CB . 52883 1 38 . 1 . 1 8 8 VAL N N 15 122.251 0.055 . 1 . . . . . 8 VAL N . 52883 1 39 . 1 . 1 9 9 GLN H H 1 9.793 0.002 . 1 . . . . . 9 GLN H . 52883 1 40 . 1 . 1 9 9 GLN C C 13 176.817 0.000 . 1 . . . . . 9 GLN C . 52883 1 41 . 1 . 1 9 9 GLN CA C 13 52.213 0.017 . 1 . . . . . 9 GLN CA . 52883 1 42 . 1 . 1 9 9 GLN CB C 13 25.672 0.017 . 1 . . . . . 9 GLN CB . 52883 1 43 . 1 . 1 9 9 GLN N N 15 118.703 0.069 . 1 . . . . . 9 GLN N . 52883 1 44 . 1 . 1 10 10 ASP H H 1 9.483 0.004 . 1 . . . . . 10 ASP H . 52883 1 45 . 1 . 1 10 10 ASP C C 13 178.372 0.000 . 1 . . . . . 10 ASP C . 52883 1 46 . 1 . 1 10 10 ASP CA C 13 55.056 0.004 . 1 . . . . . 10 ASP CA . 52883 1 47 . 1 . 1 10 10 ASP CB C 13 36.400 0.000 . 1 . . . . . 10 ASP CB . 52883 1 48 . 1 . 1 10 10 ASP N N 15 124.147 0.030 . 1 . . . . . 10 ASP N . 52883 1 49 . 1 . 1 11 11 GLN H H 1 9.089 0.000 . 1 . . . . . 11 GLN H . 52883 1 50 . 1 . 1 11 11 GLN C C 13 173.954 0.000 . 1 . . . . . 11 GLN C . 52883 1 51 . 1 . 1 11 11 GLN CA C 13 55.300 0.090 . 1 . . . . . 11 GLN CA . 52883 1 52 . 1 . 1 11 11 GLN CB C 13 24.306 0.000 . 1 . . . . . 11 GLN CB . 52883 1 53 . 1 . 1 11 11 GLN N N 15 117.107 0.007 . 1 . . . . . 11 GLN N . 52883 1 54 . 1 . 1 12 12 ASP H H 1 7.551 0.004 . 1 . . . . . 12 ASP H . 52883 1 55 . 1 . 1 12 12 ASP C C 13 174.513 0.030 . 1 . . . . . 12 ASP C . 52883 1 56 . 1 . 1 12 12 ASP CA C 13 51.929 0.073 . 1 . . . . . 12 ASP CA . 52883 1 57 . 1 . 1 12 12 ASP CB C 13 39.871 0.009 . 1 . . . . . 12 ASP CB . 52883 1 58 . 1 . 1 12 12 ASP N N 15 117.914 0.037 . 1 . . . . . 12 ASP N . 52883 1 59 . 1 . 1 13 13 SER H H 1 7.735 0.005 . 1 . . . . . 13 SER H . 52883 1 60 . 1 . 1 13 13 SER CA C 13 59.857 0.045 . 1 . . . . . 13 SER CA . 52883 1 61 . 1 . 1 13 13 SER N N 15 115.086 0.038 . 1 . . . . . 13 SER N . 52883 1 62 . 1 . 1 15 15 GLU H H 1 8.358 0.006 . 1 . . . . . 15 GLU H . 52883 1 63 . 1 . 1 15 15 GLU C C 13 177.084 0.000 . 1 . . . . . 15 GLU C . 52883 1 64 . 1 . 1 15 15 GLU CA C 13 55.897 0.000 . 1 . . . . . 15 GLU CA . 52883 1 65 . 1 . 1 15 15 GLU CB C 13 25.277 0.000 . 1 . . . . . 15 GLU CB . 52883 1 66 . 1 . 1 15 15 GLU N N 15 120.083 0.038 . 1 . . . . . 15 GLU N . 52883 1 67 . 1 . 1 16 16 LEU H H 1 8.197 0.006 . 1 . . . . . 16 LEU H . 52883 1 68 . 1 . 1 16 16 LEU C C 13 175.593 0.000 . 1 . . . . . 16 LEU C . 52883 1 69 . 1 . 1 16 16 LEU CA C 13 55.004 0.000 . 1 . . . . . 16 LEU CA . 52883 1 70 . 1 . 1 16 16 LEU CB C 13 36.155 0.000 . 1 . . . . . 16 LEU CB . 52883 1 71 . 1 . 1 16 16 LEU N N 15 117.013 0.042 . 1 . . . . . 16 LEU N . 52883 1 72 . 1 . 1 17 17 ALA H H 1 8.259 0.003 . 1 . . . . . 17 ALA H . 52883 1 73 . 1 . 1 17 17 ALA C C 13 177.562 0.012 . 1 . . . . . 17 ALA C . 52883 1 74 . 1 . 1 17 17 ALA CA C 13 53.027 0.000 . 1 . . . . . 17 ALA CA . 52883 1 75 . 1 . 1 17 17 ALA CB C 13 14.101 0.000 . 1 . . . . . 17 ALA CB . 52883 1 76 . 1 . 1 17 17 ALA N N 15 120.241 0.044 . 1 . . . . . 17 ALA N . 52883 1 77 . 1 . 1 18 18 ASP H H 1 8.335 0.004 . 1 . . . . . 18 ASP H . 52883 1 78 . 1 . 1 18 18 ASP C C 13 177.183 0.000 . 1 . . . . . 18 ASP C . 52883 1 79 . 1 . 1 18 18 ASP CA C 13 54.456 0.067 . 1 . . . . . 18 ASP CA . 52883 1 80 . 1 . 1 18 18 ASP CB C 13 36.878 0.000 . 1 . . . . . 18 ASP CB . 52883 1 81 . 1 . 1 18 18 ASP N N 15 117.017 0.036 . 1 . . . . . 18 ASP N . 52883 1 82 . 1 . 1 19 19 GLN H H 1 8.483 0.001 . 1 . . . . . 19 GLN H . 52883 1 83 . 1 . 1 19 19 GLN C C 13 178.020 0.000 . 1 . . . . . 19 GLN C . 52883 1 84 . 1 . 1 19 19 GLN CA C 13 55.008 0.000 . 1 . . . . . 19 GLN CA . 52883 1 85 . 1 . 1 19 19 GLN CB C 13 24.780 0.000 . 1 . . . . . 19 GLN CB . 52883 1 86 . 1 . 1 19 19 GLN N N 15 119.170 0.015 . 1 . . . . . 19 GLN N . 52883 1 87 . 1 . 1 20 20 LEU H H 1 8.981 0.001 . 1 . . . . . 20 LEU H . 52883 1 88 . 1 . 1 20 20 LEU CA C 13 55.723 0.000 . 1 . . . . . 20 LEU CA . 52883 1 89 . 1 . 1 20 20 LEU CB C 13 36.470 0.000 . 1 . . . . . 20 LEU CB . 52883 1 90 . 1 . 1 20 20 LEU N N 15 121.874 0.005 . 1 . . . . . 20 LEU N . 52883 1 91 . 1 . 1 21 21 VAL H H 1 7.989 0.001 . 1 . . . . . 21 VAL H . 52883 1 92 . 1 . 1 21 21 VAL C C 13 179.138 0.000 . 1 . . . . . 21 VAL C . 52883 1 93 . 1 . 1 21 21 VAL CA C 13 63.542 0.000 . 1 . . . . . 21 VAL CA . 52883 1 94 . 1 . 1 21 21 VAL CB C 13 28.510 0.000 . 1 . . . . . 21 VAL CB . 52883 1 95 . 1 . 1 21 21 VAL N N 15 118.577 0.005 . 1 . . . . . 21 VAL N . 52883 1 96 . 1 . 1 22 22 LYS H H 1 8.329 0.005 . 1 . . . . . 22 LYS H . 52883 1 97 . 1 . 1 22 22 LYS C C 13 175.172 0.000 . 1 . . . . . 22 LYS C . 52883 1 98 . 1 . 1 22 22 LYS CA C 13 55.645 0.000 . 1 . . . . . 22 LYS CA . 52883 1 99 . 1 . 1 22 22 LYS CB C 13 28.331 0.000 . 1 . . . . . 22 LYS CB . 52883 1 100 . 1 . 1 22 22 LYS N N 15 120.589 0.045 . 1 . . . . . 22 LYS N . 52883 1 101 . 1 . 1 23 23 ASN H H 1 7.457 0.008 . 1 . . . . . 23 ASN H . 52883 1 102 . 1 . 1 23 23 ASN C C 13 170.024 0.000 . 1 . . . . . 23 ASN C . 52883 1 103 . 1 . 1 23 23 ASN CA C 13 50.794 0.000 . 1 . . . . . 23 ASN CA . 52883 1 104 . 1 . 1 23 23 ASN CB C 13 36.680 0.000 . 1 . . . . . 23 ASN CB . 52883 1 105 . 1 . 1 23 23 ASN N N 15 114.330 0.082 . 1 . . . . . 23 ASN N . 52883 1 106 . 1 . 1 24 24 ASN H H 1 8.186 0.004 . 1 . . . . . 24 ASN H . 52883 1 107 . 1 . 1 24 24 ASN C C 13 172.306 0.000 . 1 . . . . . 24 ASN C . 52883 1 108 . 1 . 1 24 24 ASN CA C 13 51.427 0.000 . 1 . . . . . 24 ASN CA . 52883 1 109 . 1 . 1 24 24 ASN CB C 13 33.507 0.000 . 1 . . . . . 24 ASN CB . 52883 1 110 . 1 . 1 24 24 ASN N N 15 113.680 0.048 . 1 . . . . . 24 ASN N . 52883 1 111 . 1 . 1 25 25 PHE H H 1 8.503 0.006 . 1 . . . . . 25 PHE H . 52883 1 112 . 1 . 1 25 25 PHE C C 13 172.445 0.000 . 1 . . . . . 25 PHE C . 52883 1 113 . 1 . 1 25 25 PHE CA C 13 55.047 0.000 . 1 . . . . . 25 PHE CA . 52883 1 114 . 1 . 1 25 25 PHE CB C 13 37.259 0.000 . 1 . . . . . 25 PHE CB . 52883 1 115 . 1 . 1 25 25 PHE N N 15 117.080 0.048 . 1 . . . . . 25 PHE N . 52883 1 116 . 1 . 1 26 26 ARG H H 1 8.329 0.004 . 1 . . . . . 26 ARG H . 52883 1 117 . 1 . 1 26 26 ARG C C 13 172.517 0.000 . 1 . . . . . 26 ARG C . 52883 1 118 . 1 . 1 26 26 ARG CA C 13 50.878 0.048 . 1 . . . . . 26 ARG CA . 52883 1 119 . 1 . 1 26 26 ARG CB C 13 27.979 0.000 . 1 . . . . . 26 ARG CB . 52883 1 120 . 1 . 1 26 26 ARG N N 15 120.589 0.042 . 1 . . . . . 26 ARG N . 52883 1 121 . 1 . 1 27 27 ALA H H 1 8.774 0.005 . 1 . . . . . 27 ALA H . 52883 1 122 . 1 . 1 27 27 ALA C C 13 173.653 0.000 . 1 . . . . . 27 ALA C . 52883 1 123 . 1 . 1 27 27 ALA CA C 13 48.704 0.000 . 1 . . . . . 27 ALA CA . 52883 1 124 . 1 . 1 27 27 ALA CB C 13 21.473 0.000 . 1 . . . . . 27 ALA CB . 52883 1 125 . 1 . 1 27 27 ALA N N 15 118.420 0.042 . 1 . . . . . 27 ALA N . 52883 1 126 . 1 . 1 28 28 THR H H 1 9.081 0.002 . 1 . . . . . 28 THR H . 52883 1 127 . 1 . 1 28 28 THR C C 13 169.639 0.000 . 1 . . . . . 28 THR C . 52883 1 128 . 1 . 1 28 28 THR CA C 13 60.564 0.000 . 1 . . . . . 28 THR CA . 52883 1 129 . 1 . 1 28 28 THR CB C 13 69.622 0.000 . 1 . . . . . 28 THR CB . 52883 1 130 . 1 . 1 28 28 THR N N 15 116.940 0.014 . 1 . . . . . 28 THR N . 52883 1 131 . 1 . 1 29 29 LYS H H 1 9.587 0.003 . 1 . . . . . 29 LYS H . 52883 1 132 . 1 . 1 29 29 LYS C C 13 172.512 0.005 . 1 . . . . . 29 LYS C . 52883 1 133 . 1 . 1 29 29 LYS CA C 13 52.417 0.000 . 1 . . . . . 29 LYS CA . 52883 1 134 . 1 . 1 29 29 LYS CB C 13 31.500 0.000 . 1 . . . . . 29 LYS CB . 52883 1 135 . 1 . 1 29 29 LYS N N 15 126.201 0.087 . 1 . . . . . 29 LYS N . 52883 1 136 . 1 . 1 30 30 LEU H H 1 9.335 0.002 . 1 . . . . . 30 LEU H . 52883 1 137 . 1 . 1 30 30 LEU C C 13 172.670 0.000 . 1 . . . . . 30 LEU C . 52883 1 138 . 1 . 1 30 30 LEU CB C 13 9.330 0.000 . 1 . . . . . 30 LEU CB . 52883 1 139 . 1 . 1 30 30 LEU N N 15 124.194 0.102 . 1 . . . . . 30 LEU N . 52883 1 140 . 1 . 1 31 31 ALA H H 1 8.645 0.004 . 1 . . . . . 31 ALA H . 52883 1 141 . 1 . 1 31 31 ALA C C 13 174.645 0.000 . 1 . . . . . 31 ALA C . 52883 1 142 . 1 . 1 31 31 ALA CA C 13 49.155 0.000 . 1 . . . . . 31 ALA CA . 52883 1 143 . 1 . 1 31 31 ALA CB C 13 15.153 0.000 . 1 . . . . . 31 ALA CB . 52883 1 144 . 1 . 1 31 31 ALA N N 15 125.828 0.033 . 1 . . . . . 31 ALA N . 52883 1 145 . 1 . 1 32 32 THR H H 1 8.445 0.001 . 1 . . . . . 32 THR H . 52883 1 146 . 1 . 1 32 32 THR C C 13 172.735 0.000 . 1 . . . . . 32 THR C . 52883 1 147 . 1 . 1 32 32 THR CA C 13 57.291 0.000 . 1 . . . . . 32 THR CA . 52883 1 148 . 1 . 1 32 32 THR CB C 13 68.975 0.000 . 1 . . . . . 32 THR CB . 52883 1 149 . 1 . 1 32 32 THR N N 15 116.026 0.020 . 1 . . . . . 32 THR N . 52883 1 150 . 1 . 1 33 33 THR H H 1 8.742 0.002 . 1 . . . . . 33 THR H . 52883 1 151 . 1 . 1 33 33 THR C C 13 172.316 0.000 . 1 . . . . . 33 THR C . 52883 1 152 . 1 . 1 33 33 THR CA C 13 57.937 0.000 . 1 . . . . . 33 THR CA . 52883 1 153 . 1 . 1 33 33 THR CB C 13 69.467 0.000 . 1 . . . . . 33 THR CB . 52883 1 154 . 1 . 1 33 33 THR N N 15 112.918 0.030 . 1 . . . . . 33 THR N . 52883 1 155 . 1 . 1 34 34 GLY H H 1 8.549 0.007 . 1 . . . . . 34 GLY H . 52883 1 156 . 1 . 1 34 34 GLY C C 13 174.168 0.013 . 1 . . . . . 34 GLY C . 52883 1 157 . 1 . 1 34 34 GLY CA C 13 43.288 0.000 . 1 . . . . . 34 GLY CA . 52883 1 158 . 1 . 1 34 34 GLY N N 15 111.130 0.058 . 1 . . . . . 34 GLY N . 52883 1 159 . 1 . 1 35 35 GLY H H 1 8.800 0.001 . 1 . . . . . 35 GLY H . 52883 1 160 . 1 . 1 35 35 GLY C C 13 171.863 0.000 . 1 . . . . . 35 GLY C . 52883 1 161 . 1 . 1 35 35 GLY CA C 13 43.999 0.000 . 1 . . . . . 35 GLY CA . 52883 1 162 . 1 . 1 35 35 GLY N N 15 113.641 0.067 . 1 . . . . . 35 GLY N . 52883 1 163 . 1 . 1 36 36 PHE H H 1 9.752 0.002 . 1 . . . . . 36 PHE H . 52883 1 164 . 1 . 1 36 36 PHE C C 13 175.044 0.000 . 1 . . . . . 36 PHE C . 52883 1 165 . 1 . 1 36 36 PHE CA C 13 57.501 0.000 . 1 . . . . . 36 PHE CA . 52883 1 166 . 1 . 1 36 36 PHE CB C 13 37.913 0.000 . 1 . . . . . 36 PHE CB . 52883 1 167 . 1 . 1 36 36 PHE N N 15 121.460 0.030 . 1 . . . . . 36 PHE N . 52883 1 168 . 1 . 1 37 37 LEU H H 1 8.829 0.005 . 1 . . . . . 37 LEU H . 52883 1 169 . 1 . 1 37 37 LEU C C 13 175.724 0.000 . 1 . . . . . 37 LEU C . 52883 1 170 . 1 . 1 37 37 LEU CA C 13 52.063 0.000 . 1 . . . . . 37 LEU CA . 52883 1 171 . 1 . 1 37 37 LEU CB C 13 37.946 0.000 . 1 . . . . . 37 LEU CB . 52883 1 172 . 1 . 1 37 37 LEU N N 15 116.186 0.033 . 1 . . . . . 37 LEU N . 52883 1 173 . 1 . 1 38 38 ARG H H 1 7.374 0.005 . 1 . . . . . 38 ARG H . 52883 1 174 . 1 . 1 38 38 ARG C C 13 172.484 0.000 . 1 . . . . . 38 ARG C . 52883 1 175 . 1 . 1 38 38 ARG CA C 13 53.109 0.000 . 1 . . . . . 38 ARG CA . 52883 1 176 . 1 . 1 38 38 ARG CB C 13 22.764 0.000 . 1 . . . . . 38 ARG CB . 52883 1 177 . 1 . 1 38 38 ARG N N 15 111.810 0.056 . 1 . . . . . 38 ARG N . 52883 1 178 . 1 . 1 39 39 ALA H H 1 7.824 0.006 . 1 . . . . . 39 ALA H . 52883 1 179 . 1 . 1 39 39 ALA C C 13 175.023 0.000 . 1 . . . . . 39 ALA C . 52883 1 180 . 1 . 1 39 39 ALA CA C 13 47.171 0.000 . 1 . . . . . 39 ALA CA . 52883 1 181 . 1 . 1 39 39 ALA CB C 13 18.041 0.000 . 1 . . . . . 39 ALA CB . 52883 1 182 . 1 . 1 39 39 ALA N N 15 120.821 0.007 . 1 . . . . . 39 ALA N . 52883 1 183 . 1 . 1 40 40 GLY H H 1 8.522 0.003 . 1 . . . . . 40 GLY H . 52883 1 184 . 1 . 1 40 40 GLY C C 13 171.862 0.000 . 1 . . . . . 40 GLY C . 52883 1 185 . 1 . 1 40 40 GLY CA C 13 43.273 0.000 . 1 . . . . . 40 GLY CA . 52883 1 186 . 1 . 1 40 40 GLY N N 15 107.006 0.036 . 1 . . . . . 40 GLY N . 52883 1 187 . 1 . 1 41 41 ASN H H 1 9.118 0.001 . 1 . . . . . 41 ASN H . 52883 1 188 . 1 . 1 41 41 ASN C C 13 171.701 0.000 . 1 . . . . . 41 ASN C . 52883 1 189 . 1 . 1 41 41 ASN CA C 13 49.791 0.000 . 1 . . . . . 41 ASN CA . 52883 1 190 . 1 . 1 41 41 ASN CB C 13 34.845 0.000 . 1 . . . . . 41 ASN CB . 52883 1 191 . 1 . 1 41 41 ASN N N 15 124.380 0.004 . 1 . . . . . 41 ASN N . 52883 1 192 . 1 . 1 42 42 THR H H 1 8.698 0.003 . 1 . . . . . 42 THR H . 52883 1 193 . 1 . 1 42 42 THR C C 13 169.938 0.000 . 1 . . . . . 42 THR C . 52883 1 194 . 1 . 1 42 42 THR CA C 13 59.941 0.000 . 1 . . . . . 42 THR CA . 52883 1 195 . 1 . 1 42 42 THR CB C 13 69.077 0.000 . 1 . . . . . 42 THR CB . 52883 1 196 . 1 . 1 42 42 THR N N 15 113.562 0.080 . 1 . . . . . 42 THR N . 52883 1 197 . 1 . 1 43 43 THR H H 1 8.666 0.005 . 1 . . . . . 43 THR H . 52883 1 198 . 1 . 1 43 43 THR C C 13 171.171 0.000 . 1 . . . . . 43 THR C . 52883 1 199 . 1 . 1 43 43 THR CA C 13 59.126 0.000 . 1 . . . . . 43 THR CA . 52883 1 200 . 1 . 1 43 43 THR CB C 13 66.460 0.000 . 1 . . . . . 43 THR CB . 52883 1 201 . 1 . 1 43 43 THR N N 15 123.126 0.013 . 1 . . . . . 43 THR N . 52883 1 202 . 1 . 1 44 44 PHE H H 1 9.940 0.003 . 1 . . . . . 44 PHE H . 52883 1 203 . 1 . 1 44 44 PHE C C 13 172.244 0.000 . 1 . . . . . 44 PHE C . 52883 1 204 . 1 . 1 44 44 PHE CA C 13 54.227 0.000 . 1 . . . . . 44 PHE CA . 52883 1 205 . 1 . 1 44 44 PHE CB C 13 38.327 0.000 . 1 . . . . . 44 PHE CB . 52883 1 206 . 1 . 1 44 44 PHE N N 15 125.170 0.021 . 1 . . . . . 44 PHE N . 52883 1 207 . 1 . 1 45 45 LEU H H 1 9.335 0.002 . 1 . . . . . 45 LEU H . 52883 1 208 . 1 . 1 45 45 LEU C C 13 175.173 0.000 . 1 . . . . . 45 LEU C . 52883 1 209 . 1 . 1 45 45 LEU CA C 13 51.142 0.000 . 1 . . . . . 45 LEU CA . 52883 1 210 . 1 . 1 45 45 LEU CB C 13 39.544 0.000 . 1 . . . . . 45 LEU CB . 52883 1 211 . 1 . 1 45 45 LEU N N 15 121.005 0.059 . 1 . . . . . 45 LEU N . 52883 1 212 . 1 . 1 46 46 CYS H H 1 9.457 0.003 . 1 . . . . . 46 CYS H . 52883 1 213 . 1 . 1 46 46 CYS C C 13 172.073 0.000 . 1 . . . . . 46 CYS C . 52883 1 214 . 1 . 1 46 46 CYS CA C 13 53.543 0.000 . 1 . . . . . 46 CYS CA . 52883 1 215 . 1 . 1 46 46 CYS CB C 13 27.178 0.000 . 1 . . . . . 46 CYS CB . 52883 1 216 . 1 . 1 46 46 CYS N N 15 122.289 0.040 . 1 . . . . . 46 CYS N . 52883 1 217 . 1 . 1 47 47 GLY H H 1 11.226 0.002 . 1 . . . . . 47 GLY H . 52883 1 218 . 1 . 1 47 47 GLY C C 13 172.256 0.000 . 1 . . . . . 47 GLY C . 52883 1 219 . 1 . 1 47 47 GLY CA C 13 42.148 0.000 . 1 . . . . . 47 GLY CA . 52883 1 220 . 1 . 1 47 47 GLY N N 15 119.219 0.030 . 1 . . . . . 47 GLY N . 52883 1 221 . 1 . 1 48 48 VAL H H 1 9.437 0.003 . 1 . . . . . 48 VAL H . 52883 1 222 . 1 . 1 48 48 VAL C C 13 171.135 0.000 . 1 . . . . . 48 VAL C . 52883 1 223 . 1 . 1 48 48 VAL CA C 13 56.064 0.000 . 1 . . . . . 48 VAL CA . 52883 1 224 . 1 . 1 48 48 VAL CB C 13 32.775 0.000 . 1 . . . . . 48 VAL CB . 52883 1 225 . 1 . 1 48 48 VAL N N 15 125.146 0.035 . 1 . . . . . 48 VAL N . 52883 1 226 . 1 . 1 49 49 ASN H H 1 8.535 0.011 . 1 . . . . . 49 ASN H . 52883 1 227 . 1 . 1 49 49 ASN C C 13 175.133 0.000 . 1 . . . . . 49 ASN C . 52883 1 228 . 1 . 1 49 49 ASN CA C 13 51.651 0.000 . 1 . . . . . 49 ASN CA . 52883 1 229 . 1 . 1 49 49 ASN CB C 13 36.053 0.000 . 1 . . . . . 49 ASN CB . 52883 1 230 . 1 . 1 49 49 ASN N N 15 123.339 0.082 . 1 . . . . . 49 ASN N . 52883 1 231 . 1 . 1 50 50 ASP H H 1 8.887 0.004 . 1 . . . . . 50 ASP H . 52883 1 232 . 1 . 1 50 50 ASP C C 13 174.977 0.000 . 1 . . . . . 50 ASP C . 52883 1 233 . 1 . 1 50 50 ASP CA C 13 54.254 0.000 . 1 . . . . . 50 ASP CA . 52883 1 234 . 1 . 1 50 50 ASP CB C 13 36.828 0.000 . 1 . . . . . 50 ASP CB . 52883 1 235 . 1 . 1 50 50 ASP N N 15 122.189 0.038 . 1 . . . . . 50 ASP N . 52883 1 236 . 1 . 1 51 51 ASP H H 1 8.520 0.004 . 1 . . . . . 51 ASP H . 52883 1 237 . 1 . 1 51 51 ASP C C 13 174.977 0.000 . 1 . . . . . 51 ASP C . 52883 1 238 . 1 . 1 51 51 ASP CA C 13 51.773 0.000 . 1 . . . . . 51 ASP CA . 52883 1 239 . 1 . 1 51 51 ASP CB C 13 36.556 0.000 . 1 . . . . . 51 ASP CB . 52883 1 240 . 1 . 1 51 51 ASP N N 15 116.710 0.120 . 1 . . . . . 51 ASP N . 52883 1 241 . 1 . 1 52 52 ARG H H 1 8.328 0.008 . 1 . . . . . 52 ARG H . 52883 1 242 . 1 . 1 52 52 ARG C C 13 173.955 0.000 . 1 . . . . . 52 ARG C . 52883 1 243 . 1 . 1 52 52 ARG CA C 13 53.132 0.034 . 1 . . . . . 52 ARG CA . 52883 1 244 . 1 . 1 52 52 ARG CB C 13 28.212 0.000 . 1 . . . . . 52 ARG CB . 52883 1 245 . 1 . 1 52 52 ARG N N 15 117.195 0.044 . 1 . . . . . 52 ARG N . 52883 1 246 . 1 . 1 53 53 VAL H H 1 7.366 0.002 . 1 . . . . . 53 VAL H . 52883 1 247 . 1 . 1 53 53 VAL C C 13 174.829 0.000 . 1 . . . . . 53 VAL C . 52883 1 248 . 1 . 1 53 53 VAL CA C 13 63.782 0.000 . 1 . . . . . 53 VAL CA . 52883 1 249 . 1 . 1 53 53 VAL CB C 13 28.120 0.000 . 1 . . . . . 53 VAL CB . 52883 1 250 . 1 . 1 53 53 VAL N N 15 122.055 0.018 . 1 . . . . . 53 VAL N . 52883 1 251 . 1 . 1 54 54 ASP H H 1 8.473 0.002 . 1 . . . . . 54 ASP H . 52883 1 252 . 1 . 1 54 54 ASP C C 13 177.057 0.000 . 1 . . . . . 54 ASP C . 52883 1 253 . 1 . 1 54 54 ASP CA C 13 54.854 0.000 . 1 . . . . . 54 ASP CA . 52883 1 254 . 1 . 1 54 54 ASP CB C 13 36.071 0.000 . 1 . . . . . 54 ASP CB . 52883 1 255 . 1 . 1 54 54 ASP N N 15 118.320 0.043 . 1 . . . . . 54 ASP N . 52883 1 256 . 1 . 1 55 55 GLU H H 1 7.717 0.005 . 1 . . . . . 55 GLU H . 52883 1 257 . 1 . 1 55 55 GLU C C 13 176.704 0.000 . 1 . . . . . 55 GLU C . 52883 1 258 . 1 . 1 55 55 GLU CA C 13 56.032 0.000 . 1 . . . . . 55 GLU CA . 52883 1 259 . 1 . 1 55 55 GLU CB C 13 26.303 0.000 . 1 . . . . . 55 GLU CB . 52883 1 260 . 1 . 1 55 55 GLU N N 15 120.614 0.078 . 1 . . . . . 55 GLU N . 52883 1 261 . 1 . 1 56 56 ILE H H 1 8.276 0.002 . 1 . . . . . 56 ILE H . 52883 1 262 . 1 . 1 56 56 ILE C C 13 174.834 0.000 . 1 . . . . . 56 ILE C . 52883 1 263 . 1 . 1 56 56 ILE CA C 13 62.292 0.000 . 1 . . . . . 56 ILE CA . 52883 1 264 . 1 . 1 56 56 ILE CB C 13 32.204 0.000 . 1 . . . . . 56 ILE CB . 52883 1 265 . 1 . 1 56 56 ILE N N 15 120.541 0.082 . 1 . . . . . 56 ILE N . 52883 1 266 . 1 . 1 57 57 LEU H H 1 8.034 0.001 . 1 . . . . . 57 LEU H . 52883 1 267 . 1 . 1 57 57 LEU C C 13 176.493 0.000 . 1 . . . . . 57 LEU C . 52883 1 268 . 1 . 1 57 57 LEU CA C 13 55.215 0.000 . 1 . . . . . 57 LEU CA . 52883 1 269 . 1 . 1 57 57 LEU CB C 13 36.559 0.000 . 1 . . . . . 57 LEU CB . 52883 1 270 . 1 . 1 57 57 LEU N N 15 122.426 0.008 . 1 . . . . . 57 LEU N . 52883 1 271 . 1 . 1 58 58 SER H H 1 7.662 0.006 . 1 . . . . . 58 SER H . 52883 1 272 . 1 . 1 58 58 SER C C 13 174.678 0.000 . 1 . . . . . 58 SER C . 52883 1 273 . 1 . 1 58 58 SER CA C 13 57.991 0.000 . 1 . . . . . 58 SER CA . 52883 1 274 . 1 . 1 58 58 SER CB C 13 59.349 0.000 . 1 . . . . . 58 SER CB . 52883 1 275 . 1 . 1 58 58 SER N N 15 113.483 0.031 . 1 . . . . . 58 SER N . 52883 1 276 . 1 . 1 59 59 VAL H H 1 7.689 0.004 . 1 . . . . . 59 VAL H . 52883 1 277 . 1 . 1 59 59 VAL C C 13 177.055 0.000 . 1 . . . . . 59 VAL C . 52883 1 278 . 1 . 1 59 59 VAL CA C 13 63.044 0.000 . 1 . . . . . 59 VAL CA . 52883 1 279 . 1 . 1 59 59 VAL CB C 13 28.034 0.000 . 1 . . . . . 59 VAL CB . 52883 1 280 . 1 . 1 59 59 VAL N N 15 122.224 0.019 . 1 . . . . . 59 VAL N . 52883 1 281 . 1 . 1 60 60 ILE H H 1 8.161 0.003 . 1 . . . . . 60 ILE H . 52883 1 282 . 1 . 1 60 60 ILE C C 13 175.115 0.000 . 1 . . . . . 60 ILE C . 52883 1 283 . 1 . 1 60 60 ILE CA C 13 62.870 0.000 . 1 . . . . . 60 ILE CA . 52883 1 284 . 1 . 1 60 60 ILE CB C 13 34.321 0.000 . 1 . . . . . 60 ILE CB . 52883 1 285 . 1 . 1 60 60 ILE N N 15 121.141 0.014 . 1 . . . . . 60 ILE N . 52883 1 286 . 1 . 1 61 61 ASN H H 1 8.167 0.003 . 1 . . . . . 61 ASN H . 52883 1 287 . 1 . 1 61 61 ASN C C 13 175.627 0.000 . 1 . . . . . 61 ASN C . 52883 1 288 . 1 . 1 61 61 ASN CA C 13 53.176 0.000 . 1 . . . . . 61 ASN CA . 52883 1 289 . 1 . 1 61 61 ASN CB C 13 34.906 0.000 . 1 . . . . . 61 ASN CB . 52883 1 290 . 1 . 1 61 61 ASN N N 15 118.055 0.063 . 1 . . . . . 61 ASN N . 52883 1 291 . 1 . 1 62 62 GLN H H 1 8.434 0.004 . 1 . . . . . 62 GLN H . 52883 1 292 . 1 . 1 62 62 GLN C C 13 175.554 0.000 . 1 . . . . . 62 GLN C . 52883 1 293 . 1 . 1 62 62 GLN CA C 13 55.678 0.000 . 1 . . . . . 62 GLN CA . 52883 1 294 . 1 . 1 62 62 GLN CB C 13 25.344 0.000 . 1 . . . . . 62 GLN CB . 52883 1 295 . 1 . 1 62 62 GLN N N 15 116.823 0.029 . 1 . . . . . 62 GLN N . 52883 1 296 . 1 . 1 63 63 THR H H 1 7.578 0.003 . 1 . . . . . 63 THR H . 52883 1 297 . 1 . 1 63 63 THR C C 13 173.303 0.000 . 1 . . . . . 63 THR C . 52883 1 298 . 1 . 1 63 63 THR CA C 13 62.834 0.000 . 1 . . . . . 63 THR CA . 52883 1 299 . 1 . 1 63 63 THR CB C 13 66.300 0.000 . 1 . . . . . 63 THR CB . 52883 1 300 . 1 . 1 63 63 THR N N 15 111.776 0.013 . 1 . . . . . 63 THR N . 52883 1 301 . 1 . 1 64 64 CYS H H 1 8.145 0.001 . 1 . . . . . 64 CYS H . 52883 1 302 . 1 . 1 64 64 CYS C C 13 172.741 0.000 . 1 . . . . . 64 CYS C . 52883 1 303 . 1 . 1 64 64 CYS CA C 13 56.570 0.000 . 1 . . . . . 64 CYS CA . 52883 1 304 . 1 . 1 64 64 CYS CB C 13 26.950 0.000 . 1 . . . . . 64 CYS CB . 52883 1 305 . 1 . 1 64 64 CYS N N 15 114.992 0.006 . 1 . . . . . 64 CYS N . 52883 1 306 . 1 . 1 65 65 GLY H H 1 8.072 0.001 . 1 . . . . . 65 GLY H . 52883 1 307 . 1 . 1 65 65 GLY C C 13 171.548 0.012 . 1 . . . . . 65 GLY C . 52883 1 308 . 1 . 1 65 65 GLY CA C 13 42.488 0.034 . 1 . . . . . 65 GLY CA . 52883 1 309 . 1 . 1 65 65 GLY N N 15 107.684 0.020 . 1 . . . . . 65 GLY N . 52883 1 310 . 1 . 1 66 66 ASN H H 1 8.747 0.002 . 1 . . . . . 66 ASN H . 52883 1 311 . 1 . 1 66 66 ASN HD21 H 1 6.888 0.000 . 1 . . . . . 66 ASN HD21 . 52883 1 312 . 1 . 1 66 66 ASN C C 13 173.643 0.001 . 1 . . . . . 66 ASN C . 52883 1 313 . 1 . 1 66 66 ASN CA C 13 50.401 0.032 . 1 . . . . . 66 ASN CA . 52883 1 314 . 1 . 1 66 66 ASN CB C 13 35.982 0.007 . 1 . . . . . 66 ASN CB . 52883 1 315 . 1 . 1 66 66 ASN N N 15 119.591 0.061 . 1 . . . . . 66 ASN N . 52883 1 316 . 1 . 1 66 66 ASN ND2 N 15 111.803 0.000 . 1 . . . . . 66 ASN ND2 . 52883 1 317 . 1 . 1 67 67 ARG H H 1 8.506 0.002 . 1 . . . . . 67 ARG H . 52883 1 318 . 1 . 1 67 67 ARG C C 13 174.470 0.000 . 1 . . . . . 67 ARG C . 52883 1 319 . 1 . 1 67 67 ARG CA C 13 53.392 0.000 . 1 . . . . . 67 ARG CA . 52883 1 320 . 1 . 1 67 67 ARG CB C 13 27.251 0.000 . 1 . . . . . 67 ARG CB . 52883 1 321 . 1 . 1 67 67 ARG N N 15 121.372 0.020 . 1 . . . . . 67 ARG N . 52883 1 322 . 1 . 1 73 73 PRO CB C 13 28.298 0.000 . 1 . . . . . 73 PRO CB . 52883 1 323 . 1 . 1 74 74 ILE H H 1 7.805 0.002 . 1 . . . . . 74 ILE H . 52883 1 324 . 1 . 1 74 74 ILE C C 13 173.441 0.000 . 1 . . . . . 74 ILE C . 52883 1 325 . 1 . 1 74 74 ILE CA C 13 59.909 0.000 . 1 . . . . . 74 ILE CA . 52883 1 326 . 1 . 1 74 74 ILE CB C 13 34.827 0.000 . 1 . . . . . 74 ILE CB . 52883 1 327 . 1 . 1 74 74 ILE N N 15 120.490 0.031 . 1 . . . . . 74 ILE N . 52883 1 328 . 1 . 1 75 75 THR H H 1 8.148 0.002 . 1 . . . . . 75 THR H . 52883 1 329 . 1 . 1 75 75 THR C C 13 173.799 0.000 . 1 . . . . . 75 THR C . 52883 1 330 . 1 . 1 75 75 THR N N 15 119.016 0.103 . 1 . . . . . 75 THR N . 52883 1 331 . 1 . 1 77 77 MET C C 13 174.159 0.000 . 1 . . . . . 77 MET C . 52883 1 332 . 1 . 1 77 77 MET CA C 13 51.839 0.000 . 1 . . . . . 77 MET CA . 52883 1 333 . 1 . 1 78 78 GLY H H 1 8.409 0.029 . 1 . . . . . 78 GLY H . 52883 1 334 . 1 . 1 78 78 GLY CA C 13 41.963 0.000 . 1 . . . . . 78 GLY CA . 52883 1 335 . 1 . 1 78 78 GLY N N 15 111.312 0.081 . 1 . . . . . 78 GLY N . 52883 1 336 . 1 . 1 79 79 GLY H H 1 8.500 0.008 . 1 . . . . . 79 GLY H . 52883 1 337 . 1 . 1 79 79 GLY CA C 13 42.337 0.038 . 1 . . . . . 79 GLY CA . 52883 1 338 . 1 . 1 79 79 GLY N N 15 109.727 0.012 . 1 . . . . . 79 GLY N . 52883 1 339 . 1 . 1 80 80 SER H H 1 8.240 0.010 . 1 . . . . . 80 SER H . 52883 1 340 . 1 . 1 80 80 SER CA C 13 55.475 0.000 . 1 . . . . . 80 SER CA . 52883 1 341 . 1 . 1 80 80 SER N N 15 115.070 0.154 . 1 . . . . . 80 SER N . 52883 1 342 . 1 . 1 81 81 ALA H H 1 8.564 0.000 . 1 . . . . . 81 ALA H . 52883 1 343 . 1 . 1 81 81 ALA N N 15 126.053 0.000 . 1 . . . . . 81 ALA N . 52883 1 344 . 1 . 1 88 88 PRO C C 13 174.434 0.008 . 1 . . . . . 88 PRO C . 52883 1 345 . 1 . 1 88 88 PRO CA C 13 60.257 0.000 . 1 . . . . . 88 PRO CA . 52883 1 346 . 1 . 1 89 89 VAL H H 1 7.963 0.004 . 1 . . . . . 89 VAL H . 52883 1 347 . 1 . 1 89 89 VAL C C 13 173.898 0.014 . 1 . . . . . 89 VAL C . 52883 1 348 . 1 . 1 89 89 VAL CA C 13 59.115 0.118 . 1 . . . . . 89 VAL CA . 52883 1 349 . 1 . 1 89 89 VAL CB C 13 29.380 0.002 . 1 . . . . . 89 VAL CB . 52883 1 350 . 1 . 1 89 89 VAL N N 15 118.816 0.050 . 1 . . . . . 89 VAL N . 52883 1 351 . 1 . 1 90 90 GLU H H 1 8.410 0.002 . 1 . . . . . 90 GLU H . 52883 1 352 . 1 . 1 90 90 GLU C C 13 173.888 0.013 . 1 . . . . . 90 GLU C . 52883 1 353 . 1 . 1 90 90 GLU CA C 13 53.290 0.042 . 1 . . . . . 90 GLU CA . 52883 1 354 . 1 . 1 90 90 GLU CB C 13 26.731 0.019 . 1 . . . . . 90 GLU CB . 52883 1 355 . 1 . 1 90 90 GLU N N 15 123.197 0.046 . 1 . . . . . 90 GLU N . 52883 1 356 . 1 . 1 91 91 VAL H H 1 8.046 0.002 . 1 . . . . . 91 VAL H . 52883 1 357 . 1 . 1 91 91 VAL C C 13 173.121 0.007 . 1 . . . . . 91 VAL C . 52883 1 358 . 1 . 1 91 91 VAL CA C 13 58.491 0.074 . 1 . . . . . 91 VAL CA . 52883 1 359 . 1 . 1 91 91 VAL CB C 13 30.105 0.050 . 1 . . . . . 91 VAL CB . 52883 1 360 . 1 . 1 91 91 VAL N N 15 120.224 0.042 . 1 . . . . . 91 VAL N . 52883 1 361 . 1 . 1 92 92 GLU H H 1 8.516 0.003 . 1 . . . . . 92 GLU H . 52883 1 362 . 1 . 1 92 92 GLU C C 13 173.547 0.006 . 1 . . . . . 92 GLU C . 52883 1 363 . 1 . 1 92 92 GLU CA C 13 52.689 0.023 . 1 . . . . . 92 GLU CA . 52883 1 364 . 1 . 1 92 92 GLU CB C 13 27.026 0.025 . 1 . . . . . 92 GLU CB . 52883 1 365 . 1 . 1 92 92 GLU N N 15 125.248 0.031 . 1 . . . . . 92 GLU N . 52883 1 366 . 1 . 1 93 93 VAL H H 1 8.347 0.004 . 1 . . . . . 93 VAL H . 52883 1 367 . 1 . 1 93 93 VAL C C 13 174.209 0.014 . 1 . . . . . 93 VAL C . 52883 1 368 . 1 . 1 93 93 VAL CA C 13 59.187 0.005 . 1 . . . . . 93 VAL CA . 52883 1 369 . 1 . 1 93 93 VAL CB C 13 29.619 0.006 . 1 . . . . . 93 VAL CB . 52883 1 370 . 1 . 1 93 93 VAL N N 15 123.658 0.046 . 1 . . . . . 93 VAL N . 52883 1 371 . 1 . 1 94 94 GLY H H 1 8.940 0.006 . 1 . . . . . 94 GLY H . 52883 1 372 . 1 . 1 94 94 GLY C C 13 171.657 0.007 . 1 . . . . . 94 GLY C . 52883 1 373 . 1 . 1 94 94 GLY CA C 13 41.733 0.011 . 1 . . . . . 94 GLY CA . 52883 1 374 . 1 . 1 94 94 GLY N N 15 114.580 0.087 . 1 . . . . . 94 GLY N . 52883 1 375 . 1 . 1 95 95 GLY H H 1 8.511 0.004 . 1 . . . . . 95 GLY H . 52883 1 376 . 1 . 1 95 95 GLY C C 13 172.767 0.005 . 1 . . . . . 95 GLY C . 52883 1 377 . 1 . 1 95 95 GLY CA C 13 43.463 0.024 . 1 . . . . . 95 GLY CA . 52883 1 378 . 1 . 1 95 95 GLY N N 15 109.538 0.064 . 1 . . . . . 95 GLY N . 52883 1 379 . 1 . 1 96 96 ALA H H 1 8.059 0.004 . 1 . . . . . 96 ALA H . 52883 1 380 . 1 . 1 96 96 ALA C C 13 173.476 0.001 . 1 . . . . . 96 ALA C . 52883 1 381 . 1 . 1 96 96 ALA CA C 13 48.890 0.008 . 1 . . . . . 96 ALA CA . 52883 1 382 . 1 . 1 96 96 ALA CB C 13 19.741 0.010 . 1 . . . . . 96 ALA CB . 52883 1 383 . 1 . 1 96 96 ALA N N 15 118.975 0.060 . 1 . . . . . 96 ALA N . 52883 1 384 . 1 . 1 97 97 THR H H 1 8.422 0.003 . 1 . . . . . 97 THR H . 52883 1 385 . 1 . 1 97 97 THR C C 13 170.736 0.000 . 1 . . . . . 97 THR C . 52883 1 386 . 1 . 1 97 97 THR CA C 13 60.821 0.041 . 1 . . . . . 97 THR CA . 52883 1 387 . 1 . 1 97 97 THR CB C 13 67.746 0.064 . 1 . . . . . 97 THR CB . 52883 1 388 . 1 . 1 97 97 THR N N 15 121.011 0.080 . 1 . . . . . 97 THR N . 52883 1 389 . 1 . 1 98 98 VAL H H 1 8.704 0.002 . 1 . . . . . 98 VAL H . 52883 1 390 . 1 . 1 98 98 VAL C C 13 170.979 0.000 . 1 . . . . . 98 VAL C . 52883 1 391 . 1 . 1 98 98 VAL CA C 13 57.355 0.062 . 1 . . . . . 98 VAL CA . 52883 1 392 . 1 . 1 98 98 VAL CB C 13 31.733 0.000 . 1 . . . . . 98 VAL CB . 52883 1 393 . 1 . 1 98 98 VAL N N 15 125.611 0.040 . 1 . . . . . 98 VAL N . 52883 1 394 . 1 . 1 99 99 PHE H H 1 9.398 0.010 . 1 . . . . . 99 PHE H . 52883 1 395 . 1 . 1 99 99 PHE C C 13 172.562 0.000 . 1 . . . . . 99 PHE C . 52883 1 396 . 1 . 1 99 99 PHE CA C 13 52.977 0.001 . 1 . . . . . 99 PHE CA . 52883 1 397 . 1 . 1 99 99 PHE CB C 13 38.359 0.104 . 1 . . . . . 99 PHE CB . 52883 1 398 . 1 . 1 99 99 PHE N N 15 122.757 0.124 . 1 . . . . . 99 PHE N . 52883 1 399 . 1 . 1 100 100 VAL H H 1 8.992 0.002 . 1 . . . . . 100 VAL H . 52883 1 400 . 1 . 1 100 100 VAL C C 13 173.736 0.000 . 1 . . . . . 100 VAL C . 52883 1 401 . 1 . 1 100 100 VAL CB C 13 28.964 0.000 . 1 . . . . . 100 VAL CB . 52883 1 402 . 1 . 1 100 100 VAL N N 15 121.689 0.068 . 1 . . . . . 100 VAL N . 52883 1 403 . 1 . 1 101 101 MET H H 1 9.966 0.003 . 1 . . . . . 101 MET H . 52883 1 404 . 1 . 1 101 101 MET CA C 13 50.267 0.000 . 1 . . . . . 101 MET CA . 52883 1 405 . 1 . 1 101 101 MET CB C 13 32.489 0.000 . 1 . . . . . 101 MET CB . 52883 1 406 . 1 . 1 101 101 MET N N 15 127.161 0.058 . 1 . . . . . 101 MET N . 52883 1 407 . 1 . 1 102 102 PRO C C 13 171.962 0.000 . 1 . . . . . 102 PRO C . 52883 1 408 . 1 . 1 102 102 PRO CA C 13 59.774 0.000 . 1 . . . . . 102 PRO CA . 52883 1 409 . 1 . 1 102 102 PRO CB C 13 29.030 0.000 . 1 . . . . . 102 PRO CB . 52883 1 410 . 1 . 1 103 103 VAL H H 1 7.593 0.001 . 1 . . . . . 103 VAL H . 52883 1 411 . 1 . 1 103 103 VAL C C 13 174.158 0.000 . 1 . . . . . 103 VAL C . 52883 1 412 . 1 . 1 103 103 VAL CA C 13 58.641 0.069 . 1 . . . . . 103 VAL CA . 52883 1 413 . 1 . 1 103 103 VAL CB C 13 31.985 0.081 . 1 . . . . . 103 VAL CB . 52883 1 414 . 1 . 1 103 103 VAL N N 15 115.583 0.049 . 1 . . . . . 103 VAL N . 52883 1 415 . 1 . 1 104 104 ASP H H 1 9.390 0.002 . 1 . . . . . 104 ASP H . 52883 1 416 . 1 . 1 104 104 ASP C C 13 174.430 0.000 . 1 . . . . . 104 ASP C . 52883 1 417 . 1 . 1 104 104 ASP CA C 13 54.116 0.000 . 1 . . . . . 104 ASP CA . 52883 1 418 . 1 . 1 104 104 ASP CB C 13 38.534 0.000 . 1 . . . . . 104 ASP CB . 52883 1 419 . 1 . 1 104 104 ASP N N 15 127.912 0.057 . 1 . . . . . 104 ASP N . 52883 1 420 . 1 . 1 105 105 ALA H H 1 7.956 0.002 . 1 . . . . . 105 ALA H . 52883 1 421 . 1 . 1 105 105 ALA C C 13 170.818 0.000 . 1 . . . . . 105 ALA C . 52883 1 422 . 1 . 1 105 105 ALA CA C 13 49.008 0.000 . 1 . . . . . 105 ALA CA . 52883 1 423 . 1 . 1 105 105 ALA CB C 13 19.221 0.000 . 1 . . . . . 105 ALA CB . 52883 1 424 . 1 . 1 105 105 ALA N N 15 118.538 0.016 . 1 . . . . . 105 ALA N . 52883 1 425 . 1 . 1 106 106 PHE H H 1 7.988 0.008 . 1 . . . . . 106 PHE H . 52883 1 426 . 1 . 1 106 106 PHE C C 13 170.775 0.000 . 1 . . . . . 106 PHE C . 52883 1 427 . 1 . 1 106 106 PHE CA C 13 52.368 0.000 . 1 . . . . . 106 PHE CA . 52883 1 428 . 1 . 1 106 106 PHE CB C 13 40.222 0.000 . 1 . . . . . 106 PHE CB . 52883 1 429 . 1 . 1 106 106 PHE N N 15 122.014 0.047 . 1 . . . . . 106 PHE N . 52883 1 430 . 1 . 1 107 107 HIS H H 1 8.508 0.004 . 1 . . . . . 107 HIS H . 52883 1 431 . 1 . 1 107 107 HIS C C 13 170.446 0.000 . 1 . . . . . 107 HIS C . 52883 1 432 . 1 . 1 107 107 HIS CA C 13 51.287 0.000 . 1 . . . . . 107 HIS CA . 52883 1 433 . 1 . 1 107 107 HIS CB C 13 32.235 0.000 . 1 . . . . . 107 HIS CB . 52883 1 434 . 1 . 1 107 107 HIS N N 15 124.964 0.071 . 1 . . . . . 107 HIS N . 52883 1 435 . 1 . 1 108 108 GLN H H 1 7.831 0.002 . 1 . . . . . 108 GLN H . 52883 1 436 . 1 . 1 108 108 GLN C C 13 172.024 0.000 . 1 . . . . . 108 GLN C . 52883 1 437 . 1 . 1 108 108 GLN CA C 13 51.890 0.139 . 1 . . . . . 108 GLN CA . 52883 1 438 . 1 . 1 108 108 GLN CB C 13 28.309 0.000 . 1 . . . . . 108 GLN CB . 52883 1 439 . 1 . 1 108 108 GLN N N 15 118.817 0.063 . 1 . . . . . 108 GLN N . 52883 1 440 . 1 . 1 109 109 PHE H H 1 8.778 0.004 . 1 . . . . . 109 PHE H . 52883 1 441 . 1 . 1 109 109 PHE CA C 13 54.320 0.057 . 1 . . . . . 109 PHE CA . 52883 1 442 . 1 . 1 109 109 PHE CB C 13 38.082 0.000 . 1 . . . . . 109 PHE CB . 52883 1 443 . 1 . 1 109 109 PHE N N 15 128.154 0.050 . 1 . . . . . 109 PHE N . 52883 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 52883 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Assigned Backbone Chemical Shifts of PstA c-di-AMP with His-Tag' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 52883 2 2 '3D CBCA(CO)NH' . . . 52883 2 3 '3D HNCA' . . . 52883 2 4 '3D HNCACB' . . . 52883 2 5 '3D HNCO' . . . 52883 2 6 '3D HN(CA)CO' . . . 52883 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52883 2 2 $software_2 . . 52883 2 3 $software_3 . . 52883 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 . 2 . 2 21 21 MET H H 1 8.718 0.001 . 1 . . . . . 1 MET H . 52883 2 2 . 2 . 2 21 21 MET C C 13 172.657 0.020 . 1 . . . . . 1 MET C . 52883 2 3 . 2 . 2 21 21 MET CA C 13 51.389 0.099 . 1 . . . . . 1 MET CA . 52883 2 4 . 2 . 2 21 21 MET CB C 13 32.114 0.016 . 1 . . . . . 1 MET CB . 52883 2 5 . 2 . 2 21 21 MET N N 15 119.909 0.047 . 1 . . . . . 1 MET N . 52883 2 6 . 2 . 2 22 22 LYS H H 1 9.042 0.004 . 1 . . . . . 2 LYS H . 52883 2 7 . 2 . 2 22 22 LYS C C 13 172.215 0.016 . 1 . . . . . 2 LYS C . 52883 2 8 . 2 . 2 22 22 LYS CA C 13 49.903 0.049 . 1 . . . . . 2 LYS CA . 52883 2 9 . 2 . 2 22 22 LYS CB C 13 32.490 0.023 . 1 . . . . . 2 LYS CB . 52883 2 10 . 2 . 2 22 22 LYS N N 15 117.158 0.039 . 1 . . . . . 2 LYS N . 52883 2 11 . 2 . 2 23 23 MET H H 1 9.376 0.007 . 1 . . . . . 3 MET H . 52883 2 12 . 2 . 2 23 23 MET C C 13 171.424 0.011 . 1 . . . . . 3 MET C . 52883 2 13 . 2 . 2 23 23 MET CA C 13 49.934 0.000 . 1 . . . . . 3 MET CA . 52883 2 14 . 2 . 2 23 23 MET CB C 13 29.384 0.043 . 1 . . . . . 3 MET CB . 52883 2 15 . 2 . 2 23 23 MET N N 15 120.592 0.056 . 1 . . . . . 3 MET N . 52883 2 16 . 2 . 2 24 24 ILE H H 1 9.210 0.010 . 1 . . . . . 4 ILE H . 52883 2 17 . 2 . 2 24 24 ILE C C 13 173.051 0.000 . 1 . . . . . 4 ILE C . 52883 2 18 . 2 . 2 24 24 ILE CA C 13 55.199 0.040 . 1 . . . . . 4 ILE CA . 52883 2 19 . 2 . 2 24 24 ILE CB C 13 33.821 0.047 . 1 . . . . . 4 ILE CB . 52883 2 20 . 2 . 2 24 24 ILE N N 15 130.586 0.049 . 1 . . . . . 4 ILE N . 52883 2 21 . 2 . 2 25 25 ILE H H 1 8.918 0.007 . 1 . . . . . 5 ILE H . 52883 2 22 . 2 . 2 25 25 ILE C C 13 172.726 0.000 . 1 . . . . . 5 ILE C . 52883 2 23 . 2 . 2 25 25 ILE CA C 13 57.431 0.018 . 1 . . . . . 5 ILE CA . 52883 2 24 . 2 . 2 25 25 ILE CB C 13 35.872 0.070 . 1 . . . . . 5 ILE CB . 52883 2 25 . 2 . 2 25 25 ILE N N 15 126.364 0.067 . 1 . . . . . 5 ILE N . 52883 2 26 . 2 . 2 26 26 ALA H H 1 9.318 0.006 . 1 . . . . . 6 ALA H . 52883 2 27 . 2 . 2 26 26 ALA C C 13 172.383 0.000 . 1 . . . . . 6 ALA C . 52883 2 28 . 2 . 2 26 26 ALA CA C 13 46.476 0.152 . 1 . . . . . 6 ALA CA . 52883 2 29 . 2 . 2 26 26 ALA CB C 13 17.656 0.004 . 1 . . . . . 6 ALA CB . 52883 2 30 . 2 . 2 26 26 ALA N N 15 128.528 0.034 . 1 . . . . . 6 ALA N . 52883 2 31 . 2 . 2 27 27 ILE H H 1 9.491 0.005 . 1 . . . . . 7 ILE H . 52883 2 32 . 2 . 2 27 27 ILE C C 13 174.656 0.000 . 1 . . . . . 7 ILE C . 52883 2 33 . 2 . 2 27 27 ILE CA C 13 59.362 0.068 . 1 . . . . . 7 ILE CA . 52883 2 34 . 2 . 2 27 27 ILE CB C 13 35.858 0.009 . 1 . . . . . 7 ILE CB . 52883 2 35 . 2 . 2 27 27 ILE N N 15 125.602 0.034 . 1 . . . . . 7 ILE N . 52883 2 36 . 2 . 2 28 28 VAL H H 1 9.559 0.004 . 1 . . . . . 8 VAL H . 52883 2 37 . 2 . 2 28 28 VAL C C 13 172.314 0.020 . 1 . . . . . 8 VAL C . 52883 2 38 . 2 . 2 28 28 VAL CA C 13 55.893 0.071 . 1 . . . . . 8 VAL CA . 52883 2 39 . 2 . 2 28 28 VAL CB C 13 31.544 0.023 . 1 . . . . . 8 VAL CB . 52883 2 40 . 2 . 2 28 28 VAL N N 15 122.329 0.017 . 1 . . . . . 8 VAL N . 52883 2 41 . 2 . 2 29 29 GLN H H 1 9.866 0.002 . 1 . . . . . 9 GLN H . 52883 2 42 . 2 . 2 29 29 GLN C C 13 176.897 0.024 . 1 . . . . . 9 GLN C . 52883 2 43 . 2 . 2 29 29 GLN CA C 13 52.303 0.149 . 1 . . . . . 9 GLN CA . 52883 2 44 . 2 . 2 29 29 GLN CB C 13 25.435 0.015 . 1 . . . . . 9 GLN CB . 52883 2 45 . 2 . 2 29 29 GLN N N 15 118.662 0.049 . 1 . . . . . 9 GLN N . 52883 2 46 . 2 . 2 30 30 ASP H H 1 9.508 0.005 . 1 . . . . . 10 ASP H . 52883 2 47 . 2 . 2 30 30 ASP C C 13 178.425 0.052 . 1 . . . . . 10 ASP C . 52883 2 48 . 2 . 2 30 30 ASP CA C 13 55.329 0.128 . 1 . . . . . 10 ASP CA . 52883 2 49 . 2 . 2 30 30 ASP CB C 13 36.282 0.099 . 1 . . . . . 10 ASP CB . 52883 2 50 . 2 . 2 30 30 ASP N N 15 124.211 0.032 . 1 . . . . . 10 ASP N . 52883 2 51 . 2 . 2 31 31 GLN H H 1 9.116 0.002 . 1 . . . . . 11 GLN H . 52883 2 52 . 2 . 2 31 31 GLN C C 13 173.899 0.000 . 1 . . . . . 11 GLN C . 52883 2 53 . 2 . 2 31 31 GLN CA C 13 55.420 0.019 . 1 . . . . . 11 GLN CA . 52883 2 54 . 2 . 2 31 31 GLN CB C 13 24.230 0.014 . 1 . . . . . 11 GLN CB . 52883 2 55 . 2 . 2 31 31 GLN N N 15 117.085 0.038 . 1 . . . . . 11 GLN N . 52883 2 56 . 2 . 2 32 32 ASP H H 1 7.551 0.004 . 1 . . . . . 12 ASP H . 52883 2 57 . 2 . 2 32 32 ASP C C 13 174.492 0.000 . 1 . . . . . 12 ASP C . 52883 2 58 . 2 . 2 32 32 ASP CA C 13 52.091 0.092 . 1 . . . . . 12 ASP CA . 52883 2 59 . 2 . 2 32 32 ASP CB C 13 39.952 0.053 . 1 . . . . . 12 ASP CB . 52883 2 60 . 2 . 2 32 32 ASP N N 15 117.935 0.028 . 1 . . . . . 12 ASP N . 52883 2 61 . 2 . 2 33 33 SER H H 1 7.742 0.010 . 1 . . . . . 13 SER H . 52883 2 62 . 2 . 2 33 33 SER CA C 13 59.830 0.089 . 1 . . . . . 13 SER CA . 52883 2 63 . 2 . 2 33 33 SER CB C 13 60.947 0.000 . 1 . . . . . 13 SER CB . 52883 2 64 . 2 . 2 33 33 SER N N 15 115.054 0.045 . 1 . . . . . 13 SER N . 52883 2 65 . 2 . 2 34 34 GLN C C 13 175.358 0.000 . 1 . . . . . 14 GLN C . 52883 2 66 . 2 . 2 34 34 GLN CA C 13 53.400 0.175 . 1 . . . . . 14 GLN CA . 52883 2 67 . 2 . 2 34 34 GLN CB C 13 24.695 0.000 . 1 . . . . . 14 GLN CB . 52883 2 68 . 2 . 2 35 35 GLU H H 1 8.377 0.003 . 1 . . . . . 15 GLU H . 52883 2 69 . 2 . 2 35 35 GLU C C 13 177.103 0.047 . 1 . . . . . 15 GLU C . 52883 2 70 . 2 . 2 35 35 GLU CA C 13 55.916 0.046 . 1 . . . . . 15 GLU CA . 52883 2 71 . 2 . 2 35 35 GLU CB C 13 25.290 0.015 . 1 . . . . . 15 GLU CB . 52883 2 72 . 2 . 2 35 35 GLU N N 15 120.171 0.042 . 1 . . . . . 15 GLU N . 52883 2 73 . 2 . 2 36 36 LEU H H 1 8.166 0.002 . 1 . . . . . 16 LEU H . 52883 2 74 . 2 . 2 36 36 LEU C C 13 175.560 0.000 . 1 . . . . . 16 LEU C . 52883 2 75 . 2 . 2 36 36 LEU CA C 13 55.129 0.117 . 1 . . . . . 16 LEU CA . 52883 2 76 . 2 . 2 36 36 LEU CB C 13 35.960 0.002 . 1 . . . . . 16 LEU CB . 52883 2 77 . 2 . 2 36 36 LEU N N 15 117.075 0.072 . 1 . . . . . 16 LEU N . 52883 2 78 . 2 . 2 37 37 ALA H H 1 8.296 0.002 . 1 . . . . . 17 ALA H . 52883 2 79 . 2 . 2 37 37 ALA C C 13 177.622 0.035 . 1 . . . . . 17 ALA C . 52883 2 80 . 2 . 2 37 37 ALA CA C 13 52.968 0.097 . 1 . . . . . 17 ALA CA . 52883 2 81 . 2 . 2 37 37 ALA CB C 13 13.890 0.009 . 1 . . . . . 17 ALA CB . 52883 2 82 . 2 . 2 37 37 ALA N N 15 120.257 0.020 . 1 . . . . . 17 ALA N . 52883 2 83 . 2 . 2 38 38 ASP H H 1 8.359 0.004 . 1 . . . . . 18 ASP H . 52883 2 84 . 2 . 2 38 38 ASP C C 13 177.300 0.056 . 1 . . . . . 18 ASP C . 52883 2 85 . 2 . 2 38 38 ASP CA C 13 54.603 0.023 . 1 . . . . . 18 ASP CA . 52883 2 86 . 2 . 2 38 38 ASP CB C 13 37.216 0.029 . 1 . . . . . 18 ASP CB . 52883 2 87 . 2 . 2 38 38 ASP N N 15 117.118 0.053 . 1 . . . . . 18 ASP N . 52883 2 88 . 2 . 2 39 39 GLN H H 1 8.491 0.002 . 1 . . . . . 19 GLN H . 52883 2 89 . 2 . 2 39 39 GLN C C 13 177.998 0.051 . 1 . . . . . 19 GLN C . 52883 2 90 . 2 . 2 39 39 GLN CA C 13 55.205 0.060 . 1 . . . . . 19 GLN CA . 52883 2 91 . 2 . 2 39 39 GLN CB C 13 24.667 0.075 . 1 . . . . . 19 GLN CB . 52883 2 92 . 2 . 2 39 39 GLN N N 15 119.292 0.045 . 1 . . . . . 19 GLN N . 52883 2 93 . 2 . 2 40 40 LEU H H 1 9.006 0.003 . 1 . . . . . 20 LEU H . 52883 2 94 . 2 . 2 40 40 LEU C C 13 172.589 0.002 . 1 . . . . . 20 LEU C . 52883 2 95 . 2 . 2 40 40 LEU CA C 13 55.953 0.047 . 1 . . . . . 20 LEU CA . 52883 2 96 . 2 . 2 40 40 LEU CB C 13 36.450 0.104 . 1 . . . . . 20 LEU CB . 52883 2 97 . 2 . 2 40 40 LEU N N 15 121.907 0.042 . 1 . . . . . 20 LEU N . 52883 2 98 . 2 . 2 41 41 VAL H H 1 8.004 0.004 . 1 . . . . . 21 VAL H . 52883 2 99 . 2 . 2 41 41 VAL C C 13 179.214 0.000 . 1 . . . . . 21 VAL C . 52883 2 100 . 2 . 2 41 41 VAL CA C 13 63.695 0.033 . 1 . . . . . 21 VAL CA . 52883 2 101 . 2 . 2 41 41 VAL CB C 13 28.374 0.000 . 1 . . . . . 21 VAL CB . 52883 2 102 . 2 . 2 41 41 VAL N N 15 118.453 0.158 . 1 . . . . . 21 VAL N . 52883 2 103 . 2 . 2 42 42 LYS H H 1 8.338 0.009 . 1 . . . . . 22 LYS H . 52883 2 104 . 2 . 2 42 42 LYS C C 13 175.174 0.011 . 1 . . . . . 22 LYS C . 52883 2 105 . 2 . 2 42 42 LYS CA C 13 56.194 0.085 . 1 . . . . . 22 LYS CA . 52883 2 106 . 2 . 2 42 42 LYS CB C 13 28.708 0.076 . 1 . . . . . 22 LYS CB . 52883 2 107 . 2 . 2 42 42 LYS N N 15 120.694 0.043 . 1 . . . . . 22 LYS N . 52883 2 108 . 2 . 2 43 43 ASN H H 1 7.469 0.003 . 1 . . . . . 23 ASN H . 52883 2 109 . 2 . 2 43 43 ASN C C 13 169.980 0.000 . 1 . . . . . 23 ASN C . 52883 2 110 . 2 . 2 43 43 ASN CA C 13 50.919 0.127 . 1 . . . . . 23 ASN CA . 52883 2 111 . 2 . 2 43 43 ASN CB C 13 36.818 0.062 . 1 . . . . . 23 ASN CB . 52883 2 112 . 2 . 2 43 43 ASN N N 15 114.362 0.035 . 1 . . . . . 23 ASN N . 52883 2 113 . 2 . 2 44 44 ASN H H 1 8.182 0.006 . 1 . . . . . 24 ASN H . 52883 2 114 . 2 . 2 44 44 ASN C C 13 172.267 0.069 . 1 . . . . . 24 ASN C . 52883 2 115 . 2 . 2 44 44 ASN CA C 13 51.518 0.040 . 1 . . . . . 24 ASN CA . 52883 2 116 . 2 . 2 44 44 ASN CB C 13 33.399 0.091 . 1 . . . . . 24 ASN CB . 52883 2 117 . 2 . 2 44 44 ASN N N 15 113.642 0.025 . 1 . . . . . 24 ASN N . 52883 2 118 . 2 . 2 45 45 PHE H H 1 8.516 0.003 . 1 . . . . . 25 PHE H . 52883 2 119 . 2 . 2 45 45 PHE C C 13 172.401 0.007 . 1 . . . . . 25 PHE C . 52883 2 120 . 2 . 2 45 45 PHE CA C 13 55.240 0.095 . 1 . . . . . 25 PHE CA . 52883 2 121 . 2 . 2 45 45 PHE CB C 13 37.353 0.035 . 1 . . . . . 25 PHE CB . 52883 2 122 . 2 . 2 45 45 PHE N N 15 117.149 0.078 . 1 . . . . . 25 PHE N . 52883 2 123 . 2 . 2 46 46 ARG H H 1 8.375 0.003 . 1 . . . . . 26 ARG H . 52883 2 124 . 2 . 2 46 46 ARG C C 13 172.444 0.000 . 1 . . . . . 26 ARG C . 52883 2 125 . 2 . 2 46 46 ARG CA C 13 50.947 0.095 . 1 . . . . . 26 ARG CA . 52883 2 126 . 2 . 2 46 46 ARG CB C 13 27.899 0.041 . 1 . . . . . 26 ARG CB . 52883 2 127 . 2 . 2 46 46 ARG N N 15 120.698 0.044 . 1 . . . . . 26 ARG N . 52883 2 128 . 2 . 2 47 47 ALA H H 1 8.769 0.009 . 1 . . . . . 27 ALA H . 52883 2 129 . 2 . 2 47 47 ALA C C 13 173.715 0.084 . 1 . . . . . 27 ALA C . 52883 2 130 . 2 . 2 47 47 ALA CA C 13 48.487 0.068 . 1 . . . . . 27 ALA CA . 52883 2 131 . 2 . 2 47 47 ALA CB C 13 21.364 0.015 . 1 . . . . . 27 ALA CB . 52883 2 132 . 2 . 2 47 47 ALA N N 15 118.367 0.038 . 1 . . . . . 27 ALA N . 52883 2 133 . 2 . 2 48 48 THR H H 1 9.100 0.004 . 1 . . . . . 28 THR H . 52883 2 134 . 2 . 2 48 48 THR C C 13 169.529 0.000 . 1 . . . . . 28 THR C . 52883 2 135 . 2 . 2 48 48 THR CA C 13 60.844 0.138 . 1 . . . . . 28 THR CA . 52883 2 136 . 2 . 2 48 48 THR CB C 13 69.863 0.021 . 1 . . . . . 28 THR CB . 52883 2 137 . 2 . 2 48 48 THR N N 15 116.967 0.057 . 1 . . . . . 28 THR N . 52883 2 138 . 2 . 2 49 49 LYS H H 1 9.610 0.005 . 1 . . . . . 29 LYS H . 52883 2 139 . 2 . 2 49 49 LYS C C 13 172.384 0.006 . 1 . . . . . 29 LYS C . 52883 2 140 . 2 . 2 49 49 LYS CA C 13 52.477 0.051 . 1 . . . . . 29 LYS CA . 52883 2 141 . 2 . 2 49 49 LYS CB C 13 31.334 0.000 . 1 . . . . . 29 LYS CB . 52883 2 142 . 2 . 2 49 49 LYS N N 15 126.358 0.024 . 1 . . . . . 29 LYS N . 52883 2 143 . 2 . 2 50 50 LEU H H 1 9.354 0.006 . 1 . . . . . 30 LEU H . 52883 2 144 . 2 . 2 50 50 LEU C C 13 172.624 0.017 . 1 . . . . . 30 LEU C . 52883 2 145 . 2 . 2 50 50 LEU CA C 13 51.435 0.009 . 1 . . . . . 30 LEU CA . 52883 2 146 . 2 . 2 50 50 LEU CB C 13 40.186 0.003 . 1 . . . . . 30 LEU CB . 52883 2 147 . 2 . 2 50 50 LEU N N 15 124.323 0.018 . 1 . . . . . 30 LEU N . 52883 2 148 . 2 . 2 51 51 ALA H H 1 8.669 0.001 . 1 . . . . . 31 ALA H . 52883 2 149 . 2 . 2 51 51 ALA C C 13 174.604 0.027 . 1 . . . . . 31 ALA C . 52883 2 150 . 2 . 2 51 51 ALA CA C 13 49.240 0.087 . 1 . . . . . 31 ALA CA . 52883 2 151 . 2 . 2 51 51 ALA CB C 13 14.973 0.002 . 1 . . . . . 31 ALA CB . 52883 2 152 . 2 . 2 51 51 ALA N N 15 125.880 0.045 . 1 . . . . . 31 ALA N . 52883 2 153 . 2 . 2 52 52 THR H H 1 8.458 0.007 . 1 . . . . . 32 THR H . 52883 2 154 . 2 . 2 52 52 THR C C 13 172.685 0.005 . 1 . . . . . 32 THR C . 52883 2 155 . 2 . 2 52 52 THR CA C 13 57.476 0.047 . 1 . . . . . 32 THR CA . 52883 2 156 . 2 . 2 52 52 THR CB C 13 69.317 0.003 . 1 . . . . . 32 THR CB . 52883 2 157 . 2 . 2 52 52 THR N N 15 116.037 0.021 . 1 . . . . . 32 THR N . 52883 2 158 . 2 . 2 53 53 THR H H 1 8.758 0.004 . 1 . . . . . 33 THR H . 52883 2 159 . 2 . 2 53 53 THR C C 13 172.250 0.014 . 1 . . . . . 33 THR C . 52883 2 160 . 2 . 2 53 53 THR CA C 13 58.151 0.042 . 1 . . . . . 33 THR CA . 52883 2 161 . 2 . 2 53 53 THR CB C 13 70.012 0.103 . 1 . . . . . 33 THR CB . 52883 2 162 . 2 . 2 53 53 THR N N 15 112.888 0.071 . 1 . . . . . 33 THR N . 52883 2 163 . 2 . 2 54 54 GLY H H 1 8.563 0.006 . 1 . . . . . 34 GLY H . 52883 2 164 . 2 . 2 54 54 GLY C C 13 174.156 0.001 . 1 . . . . . 34 GLY C . 52883 2 165 . 2 . 2 54 54 GLY CA C 13 43.239 0.102 . 1 . . . . . 34 GLY CA . 52883 2 166 . 2 . 2 54 54 GLY N N 15 111.132 0.045 . 1 . . . . . 34 GLY N . 52883 2 167 . 2 . 2 55 55 GLY H H 1 8.804 0.005 . 1 . . . . . 35 GLY H . 52883 2 168 . 2 . 2 55 55 GLY C C 13 171.787 0.011 . 1 . . . . . 35 GLY C . 52883 2 169 . 2 . 2 55 55 GLY CA C 13 43.985 0.132 . 1 . . . . . 35 GLY CA . 52883 2 170 . 2 . 2 55 55 GLY N N 15 113.608 0.077 . 1 . . . . . 35 GLY N . 52883 2 171 . 2 . 2 56 56 PHE H H 1 9.749 0.003 . 1 . . . . . 36 PHE H . 52883 2 172 . 2 . 2 56 56 PHE C C 13 175.093 0.000 . 1 . . . . . 36 PHE C . 52883 2 173 . 2 . 2 56 56 PHE CA C 13 57.864 0.125 . 1 . . . . . 36 PHE CA . 52883 2 174 . 2 . 2 56 56 PHE CB C 13 37.836 0.004 . 1 . . . . . 36 PHE CB . 52883 2 175 . 2 . 2 56 56 PHE N N 15 121.432 0.012 . 1 . . . . . 36 PHE N . 52883 2 176 . 2 . 2 57 57 LEU H H 1 8.860 0.006 . 1 . . . . . 37 LEU H . 52883 2 177 . 2 . 2 57 57 LEU C C 13 175.805 0.000 . 1 . . . . . 37 LEU C . 52883 2 178 . 2 . 2 57 57 LEU CA C 13 52.255 0.171 . 1 . . . . . 37 LEU CA . 52883 2 179 . 2 . 2 57 57 LEU CB C 13 37.847 0.005 . 1 . . . . . 37 LEU CB . 52883 2 180 . 2 . 2 57 57 LEU N N 15 116.444 0.062 . 1 . . . . . 37 LEU N . 52883 2 181 . 2 . 2 58 58 ARG H H 1 7.384 0.008 . 1 . . . . . 38 ARG H . 52883 2 182 . 2 . 2 58 58 ARG C C 13 172.483 0.138 . 1 . . . . . 38 ARG C . 52883 2 183 . 2 . 2 58 58 ARG CA C 13 53.215 0.215 . 1 . . . . . 38 ARG CA . 52883 2 184 . 2 . 2 58 58 ARG CB C 13 22.676 0.011 . 1 . . . . . 38 ARG CB . 52883 2 185 . 2 . 2 58 58 ARG N N 15 112.084 0.045 . 1 . . . . . 38 ARG N . 52883 2 186 . 2 . 2 59 59 ALA H H 1 7.862 0.010 . 1 . . . . . 39 ALA H . 52883 2 187 . 2 . 2 59 59 ALA C C 13 174.985 0.021 . 1 . . . . . 39 ALA C . 52883 2 188 . 2 . 2 59 59 ALA CA C 13 46.949 0.012 . 1 . . . . . 39 ALA CA . 52883 2 189 . 2 . 2 59 59 ALA CB C 13 17.780 0.002 . 1 . . . . . 39 ALA CB . 52883 2 190 . 2 . 2 59 59 ALA N N 15 120.830 0.099 . 1 . . . . . 39 ALA N . 52883 2 191 . 2 . 2 60 60 GLY H H 1 8.551 0.005 . 1 . . . . . 40 GLY H . 52883 2 192 . 2 . 2 60 60 GLY C C 13 171.782 0.008 . 1 . . . . . 40 GLY C . 52883 2 193 . 2 . 2 60 60 GLY CA C 13 43.004 0.051 . 1 . . . . . 40 GLY CA . 52883 2 194 . 2 . 2 60 60 GLY N N 15 107.103 0.064 . 1 . . . . . 40 GLY N . 52883 2 195 . 2 . 2 61 61 ASN H H 1 9.139 0.005 . 1 . . . . . 41 ASN H . 52883 2 196 . 2 . 2 61 61 ASN C C 13 171.618 0.027 . 1 . . . . . 41 ASN C . 52883 2 197 . 2 . 2 61 61 ASN CA C 13 49.713 0.055 . 1 . . . . . 41 ASN CA . 52883 2 198 . 2 . 2 61 61 ASN CB C 13 34.745 0.026 . 1 . . . . . 41 ASN CB . 52883 2 199 . 2 . 2 61 61 ASN N N 15 124.428 0.014 . 1 . . . . . 41 ASN N . 52883 2 200 . 2 . 2 62 62 THR H H 1 8.731 0.007 . 1 . . . . . 42 THR H . 52883 2 201 . 2 . 2 62 62 THR C C 13 169.745 0.062 . 1 . . . . . 42 THR C . 52883 2 202 . 2 . 2 62 62 THR CA C 13 60.031 0.056 . 1 . . . . . 42 THR CA . 52883 2 203 . 2 . 2 62 62 THR CB C 13 69.358 0.017 . 1 . . . . . 42 THR CB . 52883 2 204 . 2 . 2 62 62 THR N N 15 113.634 0.041 . 1 . . . . . 42 THR N . 52883 2 205 . 2 . 2 63 63 THR H H 1 8.673 0.006 . 1 . . . . . 43 THR H . 52883 2 206 . 2 . 2 63 63 THR C C 13 171.132 0.035 . 1 . . . . . 43 THR C . 52883 2 207 . 2 . 2 63 63 THR CA C 13 59.266 0.071 . 1 . . . . . 43 THR CA . 52883 2 208 . 2 . 2 63 63 THR CB C 13 66.813 0.048 . 1 . . . . . 43 THR CB . 52883 2 209 . 2 . 2 63 63 THR N N 15 123.136 0.027 . 1 . . . . . 43 THR N . 52883 2 210 . 2 . 2 64 64 PHE H H 1 9.955 0.004 . 1 . . . . . 44 PHE H . 52883 2 211 . 2 . 2 64 64 PHE C C 13 172.178 0.000 . 1 . . . . . 44 PHE C . 52883 2 212 . 2 . 2 64 64 PHE CA C 13 54.052 0.034 . 1 . . . . . 44 PHE CA . 52883 2 213 . 2 . 2 64 64 PHE CB C 13 38.357 0.143 . 1 . . . . . 44 PHE CB . 52883 2 214 . 2 . 2 64 64 PHE N N 15 125.127 0.045 . 1 . . . . . 44 PHE N . 52883 2 215 . 2 . 2 65 65 LEU H H 1 9.355 0.004 . 1 . . . . . 45 LEU H . 52883 2 216 . 2 . 2 65 65 LEU C C 13 175.118 0.048 . 1 . . . . . 45 LEU C . 52883 2 217 . 2 . 2 65 65 LEU CA C 13 51.110 0.134 . 1 . . . . . 45 LEU CA . 52883 2 218 . 2 . 2 65 65 LEU CB C 13 39.366 0.022 . 1 . . . . . 45 LEU CB . 52883 2 219 . 2 . 2 65 65 LEU N N 15 121.028 0.034 . 1 . . . . . 45 LEU N . 52883 2 220 . 2 . 2 66 66 CYS H H 1 9.478 0.004 . 1 . . . . . 46 CYS H . 52883 2 221 . 2 . 2 66 66 CYS C C 13 172.035 0.006 . 1 . . . . . 46 CYS C . 52883 2 222 . 2 . 2 66 66 CYS CA C 13 53.791 0.084 . 1 . . . . . 46 CYS CA . 52883 2 223 . 2 . 2 66 66 CYS CB C 13 27.130 0.000 . 1 . . . . . 46 CYS CB . 52883 2 224 . 2 . 2 66 66 CYS N N 15 122.337 0.024 . 1 . . . . . 46 CYS N . 52883 2 225 . 2 . 2 67 67 GLY H H 1 11.247 0.009 . 1 . . . . . 47 GLY H . 52883 2 226 . 2 . 2 67 67 GLY C C 13 172.120 0.000 . 1 . . . . . 47 GLY C . 52883 2 227 . 2 . 2 67 67 GLY CA C 13 42.071 0.130 . 1 . . . . . 47 GLY CA . 52883 2 228 . 2 . 2 67 67 GLY N N 15 119.237 0.035 . 1 . . . . . 47 GLY N . 52883 2 229 . 2 . 2 68 68 VAL H H 1 9.438 0.005 . 1 . . . . . 48 VAL H . 52883 2 230 . 2 . 2 68 68 VAL C C 13 171.157 0.000 . 1 . . . . . 48 VAL C . 52883 2 231 . 2 . 2 68 68 VAL CA C 13 56.271 0.079 . 1 . . . . . 48 VAL CA . 52883 2 232 . 2 . 2 68 68 VAL CB C 13 32.741 0.046 . 1 . . . . . 48 VAL CB . 52883 2 233 . 2 . 2 68 68 VAL N N 15 125.065 0.036 . 1 . . . . . 48 VAL N . 52883 2 234 . 2 . 2 69 69 ASN H H 1 8.592 0.004 . 1 . . . . . 49 ASN H . 52883 2 235 . 2 . 2 69 69 ASN C C 13 175.213 0.001 . 1 . . . . . 49 ASN C . 52883 2 236 . 2 . 2 69 69 ASN CA C 13 51.421 0.044 . 1 . . . . . 49 ASN CA . 52883 2 237 . 2 . 2 69 69 ASN CB C 13 35.836 0.014 . 1 . . . . . 49 ASN CB . 52883 2 238 . 2 . 2 69 69 ASN N N 15 123.497 0.030 . 1 . . . . . 49 ASN N . 52883 2 239 . 2 . 2 70 70 ASP H H 1 8.905 0.002 . 1 . . . . . 50 ASP H . 52883 2 240 . 2 . 2 70 70 ASP C C 13 174.904 0.043 . 1 . . . . . 50 ASP C . 52883 2 241 . 2 . 2 70 70 ASP CA C 13 54.062 0.065 . 1 . . . . . 50 ASP CA . 52883 2 242 . 2 . 2 70 70 ASP CB C 13 36.584 0.022 . 1 . . . . . 50 ASP CB . 52883 2 243 . 2 . 2 70 70 ASP N N 15 122.268 0.019 . 1 . . . . . 50 ASP N . 52883 2 244 . 2 . 2 71 71 ASP H H 1 8.553 0.006 . 1 . . . . . 51 ASP H . 52883 2 245 . 2 . 2 71 71 ASP C C 13 174.944 0.000 . 1 . . . . . 51 ASP C . 52883 2 246 . 2 . 2 71 71 ASP CA C 13 51.732 0.128 . 1 . . . . . 51 ASP CA . 52883 2 247 . 2 . 2 71 71 ASP CB C 13 36.594 0.012 . 1 . . . . . 51 ASP CB . 52883 2 248 . 2 . 2 71 71 ASP N N 15 117.367 0.031 . 1 . . . . . 51 ASP N . 52883 2 249 . 2 . 2 72 72 ARG H H 1 8.360 0.004 . 1 . . . . . 52 ARG H . 52883 2 250 . 2 . 2 72 72 ARG C C 13 173.876 0.021 . 1 . . . . . 52 ARG C . 52883 2 251 . 2 . 2 72 72 ARG CA C 13 53.313 0.091 . 1 . . . . . 52 ARG CA . 52883 2 252 . 2 . 2 72 72 ARG CB C 13 28.251 0.083 . 1 . . . . . 52 ARG CB . 52883 2 253 . 2 . 2 72 72 ARG N N 15 117.261 0.024 . 1 . . . . . 52 ARG N . 52883 2 254 . 2 . 2 73 73 VAL H H 1 7.371 0.008 . 1 . . . . . 53 VAL H . 52883 2 255 . 2 . 2 73 73 VAL C C 13 174.776 0.023 . 1 . . . . . 53 VAL C . 52883 2 256 . 2 . 2 73 73 VAL CA C 13 63.837 0.071 . 1 . . . . . 53 VAL CA . 52883 2 257 . 2 . 2 73 73 VAL CB C 13 27.854 0.012 . 1 . . . . . 53 VAL CB . 52883 2 258 . 2 . 2 73 73 VAL N N 15 122.002 0.027 . 1 . . . . . 53 VAL N . 52883 2 259 . 2 . 2 74 74 ASP H H 1 8.496 0.003 . 1 . . . . . 54 ASP H . 52883 2 260 . 2 . 2 74 74 ASP C C 13 176.992 0.000 . 1 . . . . . 54 ASP C . 52883 2 261 . 2 . 2 74 74 ASP CA C 13 55.122 0.116 . 1 . . . . . 54 ASP CA . 52883 2 262 . 2 . 2 74 74 ASP CB C 13 35.993 0.000 . 1 . . . . . 54 ASP CB . 52883 2 263 . 2 . 2 74 74 ASP N N 15 118.373 0.050 . 1 . . . . . 54 ASP N . 52883 2 264 . 2 . 2 75 75 GLU H H 1 7.741 0.003 . 1 . . . . . 55 GLU H . 52883 2 265 . 2 . 2 75 75 GLU C C 13 176.694 0.000 . 1 . . . . . 55 GLU C . 52883 2 266 . 2 . 2 75 75 GLU CA C 13 56.452 0.167 . 1 . . . . . 55 GLU CA . 52883 2 267 . 2 . 2 75 75 GLU CB C 13 26.117 0.028 . 1 . . . . . 55 GLU CB . 52883 2 268 . 2 . 2 75 75 GLU N N 15 120.683 0.045 . 1 . . . . . 55 GLU N . 52883 2 269 . 2 . 2 76 76 ILE H H 1 8.284 0.002 . 1 . . . . . 56 ILE H . 52883 2 270 . 2 . 2 76 76 ILE CA C 13 62.337 0.014 . 1 . . . . . 56 ILE CA . 52883 2 271 . 2 . 2 76 76 ILE CB C 13 31.971 0.063 . 1 . . . . . 56 ILE CB . 52883 2 272 . 2 . 2 76 76 ILE N N 15 120.555 0.028 . 1 . . . . . 56 ILE N . 52883 2 273 . 2 . 2 77 77 LEU H H 1 8.058 0.004 . 1 . . . . . 57 LEU H . 52883 2 274 . 2 . 2 77 77 LEU C C 13 176.430 0.014 . 1 . . . . . 57 LEU C . 52883 2 275 . 2 . 2 77 77 LEU CA C 13 55.274 0.096 . 1 . . . . . 57 LEU CA . 52883 2 276 . 2 . 2 77 77 LEU CB C 13 36.681 0.062 . 1 . . . . . 57 LEU CB . 52883 2 277 . 2 . 2 77 77 LEU N N 15 122.387 0.115 . 1 . . . . . 57 LEU N . 52883 2 278 . 2 . 2 78 78 SER H H 1 7.699 0.005 . 1 . . . . . 58 SER H . 52883 2 279 . 2 . 2 78 78 SER C C 13 174.664 0.000 . 1 . . . . . 58 SER C . 52883 2 280 . 2 . 2 78 78 SER CA C 13 58.439 0.135 . 1 . . . . . 58 SER CA . 52883 2 281 . 2 . 2 78 78 SER CB C 13 59.595 0.056 . 1 . . . . . 58 SER CB . 52883 2 282 . 2 . 2 78 78 SER N N 15 113.588 0.033 . 1 . . . . . 58 SER N . 52883 2 283 . 2 . 2 79 79 VAL H H 1 7.699 0.009 . 1 . . . . . 59 VAL H . 52883 2 284 . 2 . 2 79 79 VAL C C 13 177.030 0.036 . 1 . . . . . 59 VAL C . 52883 2 285 . 2 . 2 79 79 VAL CA C 13 63.432 0.044 . 1 . . . . . 59 VAL CA . 52883 2 286 . 2 . 2 79 79 VAL CB C 13 27.870 0.012 . 1 . . . . . 59 VAL CB . 52883 2 287 . 2 . 2 79 79 VAL N N 15 122.290 0.033 . 1 . . . . . 59 VAL N . 52883 2 288 . 2 . 2 80 80 ILE H H 1 8.173 0.007 . 1 . . . . . 60 ILE H . 52883 2 289 . 2 . 2 80 80 ILE C C 13 175.276 0.233 . 1 . . . . . 60 ILE C . 52883 2 290 . 2 . 2 80 80 ILE CA C 13 63.091 0.134 . 1 . . . . . 60 ILE CA . 52883 2 291 . 2 . 2 80 80 ILE CB C 13 34.090 0.000 . 1 . . . . . 60 ILE CB . 52883 2 292 . 2 . 2 80 80 ILE N N 15 121.182 0.120 . 1 . . . . . 60 ILE N . 52883 2 293 . 2 . 2 81 81 ASN H H 1 8.184 0.009 . 1 . . . . . 61 ASN H . 52883 2 294 . 2 . 2 81 81 ASN C C 13 175.544 0.050 . 1 . . . . . 61 ASN C . 52883 2 295 . 2 . 2 81 81 ASN CA C 13 53.462 0.101 . 1 . . . . . 61 ASN CA . 52883 2 296 . 2 . 2 81 81 ASN CB C 13 35.025 0.001 . 1 . . . . . 61 ASN CB . 52883 2 297 . 2 . 2 81 81 ASN N N 15 117.989 0.173 . 1 . . . . . 61 ASN N . 52883 2 298 . 2 . 2 82 82 GLN H H 1 8.440 0.003 . 1 . . . . . 62 GLN H . 52883 2 299 . 2 . 2 82 82 GLN C C 13 175.530 0.023 . 1 . . . . . 62 GLN C . 52883 2 300 . 2 . 2 82 82 GLN CA C 13 55.661 0.053 . 1 . . . . . 62 GLN CA . 52883 2 301 . 2 . 2 82 82 GLN CB C 13 25.135 0.000 . 1 . . . . . 62 GLN CB . 52883 2 302 . 2 . 2 82 82 GLN N N 15 116.906 0.018 . 1 . . . . . 62 GLN N . 52883 2 303 . 2 . 2 83 83 THR H H 1 7.591 0.006 . 1 . . . . . 63 THR H . 52883 2 304 . 2 . 2 83 83 THR C C 13 173.243 0.000 . 1 . . . . . 63 THR C . 52883 2 305 . 2 . 2 83 83 THR CA C 13 62.746 0.093 . 1 . . . . . 63 THR CA . 52883 2 306 . 2 . 2 83 83 THR CB C 13 66.726 0.004 . 1 . . . . . 63 THR CB . 52883 2 307 . 2 . 2 83 83 THR N N 15 111.544 0.047 . 1 . . . . . 63 THR N . 52883 2 308 . 2 . 2 84 84 CYS H H 1 8.159 0.004 . 1 . . . . . 64 CYS H . 52883 2 309 . 2 . 2 84 84 CYS C C 13 172.505 0.010 . 1 . . . . . 64 CYS C . 52883 2 310 . 2 . 2 84 84 CYS CA C 13 56.666 0.122 . 1 . . . . . 64 CYS CA . 52883 2 311 . 2 . 2 84 84 CYS CB C 13 26.919 0.007 . 1 . . . . . 64 CYS CB . 52883 2 312 . 2 . 2 84 84 CYS N N 15 114.850 0.032 . 1 . . . . . 64 CYS N . 52883 2 313 . 2 . 2 85 85 GLY H H 1 8.043 0.004 . 1 . . . . . 65 GLY H . 52883 2 314 . 2 . 2 85 85 GLY C C 13 171.398 0.004 . 1 . . . . . 65 GLY C . 52883 2 315 . 2 . 2 85 85 GLY CA C 13 42.406 0.181 . 1 . . . . . 65 GLY CA . 52883 2 316 . 2 . 2 85 85 GLY N N 15 107.454 0.036 . 1 . . . . . 65 GLY N . 52883 2 317 . 2 . 2 86 86 ASN H H 1 8.835 0.004 . 1 . . . . . 66 ASN H . 52883 2 318 . 2 . 2 86 86 ASN C C 13 173.371 0.041 . 1 . . . . . 66 ASN C . 52883 2 319 . 2 . 2 86 86 ASN CA C 13 50.639 0.131 . 1 . . . . . 66 ASN CA . 52883 2 320 . 2 . 2 86 86 ASN CB C 13 36.058 0.006 . 1 . . . . . 66 ASN CB . 52883 2 321 . 2 . 2 86 86 ASN N N 15 119.668 0.028 . 1 . . . . . 66 ASN N . 52883 2 322 . 2 . 2 87 87 ARG H H 1 8.534 0.005 . 1 . . . . . 67 ARG H . 52883 2 323 . 2 . 2 87 87 ARG CA C 13 53.312 0.027 . 1 . . . . . 67 ARG CA . 52883 2 324 . 2 . 2 87 87 ARG CB C 13 27.233 0.000 . 1 . . . . . 67 ARG CB . 52883 2 325 . 2 . 2 87 87 ARG N N 15 122.034 0.025 . 1 . . . . . 67 ARG N . 52883 2 326 . 2 . 2 89 89 GLN C C 13 175.416 0.017 . 1 . . . . . 69 GLN C . 52883 2 327 . 2 . 2 89 89 GLN CA C 13 56.579 0.118 . 1 . . . . . 69 GLN CA . 52883 2 328 . 2 . 2 89 89 GLN CB C 13 24.386 0.000 . 1 . . . . . 69 GLN CB . 52883 2 329 . 2 . 2 90 90 LEU H H 1 8.337 0.004 . 1 . . . . . 70 LEU H . 52883 2 330 . 2 . 2 90 90 LEU C C 13 175.033 0.021 . 1 . . . . . 70 LEU C . 52883 2 331 . 2 . 2 90 90 LEU CA C 13 52.441 0.121 . 1 . . . . . 70 LEU CA . 52883 2 332 . 2 . 2 90 90 LEU CB C 13 38.502 0.008 . 1 . . . . . 70 LEU CB . 52883 2 333 . 2 . 2 90 90 LEU N N 15 122.105 0.037 . 1 . . . . . 70 LEU N . 52883 2 334 . 2 . 2 91 91 VAL H H 1 8.204 0.005 . 1 . . . . . 71 VAL H . 52883 2 335 . 2 . 2 91 91 VAL C C 13 173.698 0.007 . 1 . . . . . 71 VAL C . 52883 2 336 . 2 . 2 91 91 VAL CA C 13 59.046 0.030 . 1 . . . . . 71 VAL CA . 52883 2 337 . 2 . 2 91 91 VAL CB C 13 29.325 0.024 . 1 . . . . . 71 VAL CB . 52883 2 338 . 2 . 2 91 91 VAL N N 15 121.600 0.052 . 1 . . . . . 71 VAL N . 52883 2 339 . 2 . 2 92 92 SER H H 1 8.383 0.006 . 1 . . . . . 72 SER H . 52883 2 340 . 2 . 2 92 92 SER C C 13 170.532 0.000 . 1 . . . . . 72 SER C . 52883 2 341 . 2 . 2 92 92 SER CA C 13 53.247 0.048 . 1 . . . . . 72 SER CA . 52883 2 342 . 2 . 2 92 92 SER CB C 13 60.413 0.000 . 1 . . . . . 72 SER CB . 52883 2 343 . 2 . 2 92 92 SER N N 15 120.974 0.133 . 1 . . . . . 72 SER N . 52883 2 344 . 2 . 2 93 93 PRO C C 13 174.557 0.009 . 1 . . . . . 73 PRO C . 52883 2 345 . 2 . 2 93 93 PRO CA C 13 60.217 0.000 . 1 . . . . . 73 PRO CA . 52883 2 346 . 2 . 2 93 93 PRO CB C 13 28.835 0.000 . 1 . . . . . 73 PRO CB . 52883 2 347 . 2 . 2 94 94 ILE H H 1 8.148 0.009 . 1 . . . . . 74 ILE H . 52883 2 348 . 2 . 2 94 94 ILE C C 13 174.200 0.010 . 1 . . . . . 74 ILE C . 52883 2 349 . 2 . 2 94 94 ILE CA C 13 58.120 0.028 . 1 . . . . . 74 ILE CA . 52883 2 350 . 2 . 2 94 94 ILE CB C 13 35.122 0.015 . 1 . . . . . 74 ILE CB . 52883 2 351 . 2 . 2 94 94 ILE N N 15 120.250 0.067 . 1 . . . . . 74 ILE N . 52883 2 352 . 2 . 2 95 95 THR H H 1 8.192 0.006 . 1 . . . . . 75 THR H . 52883 2 353 . 2 . 2 95 95 THR CA C 13 56.769 0.077 . 1 . . . . . 75 THR CA . 52883 2 354 . 2 . 2 95 95 THR CB C 13 66.857 0.000 . 1 . . . . . 75 THR CB . 52883 2 355 . 2 . 2 95 95 THR N N 15 120.587 0.029 . 1 . . . . . 75 THR N . 52883 2 356 . 2 . 2 96 96 PRO C C 13 174.927 0.000 . 1 . . . . . 76 PRO C . 52883 2 357 . 2 . 2 96 96 PRO CA C 13 60.308 0.019 . 1 . . . . . 76 PRO CA . 52883 2 358 . 2 . 2 96 96 PRO CB C 13 26.651 0.000 . 1 . . . . . 76 PRO CB . 52883 2 359 . 2 . 2 97 97 MET H H 1 8.454 0.005 . 1 . . . . . 77 MET H . 52883 2 360 . 2 . 2 97 97 MET C C 13 174.748 0.026 . 1 . . . . . 77 MET C . 52883 2 361 . 2 . 2 97 97 MET CA C 13 52.663 0.008 . 1 . . . . . 77 MET CA . 52883 2 362 . 2 . 2 97 97 MET CB C 13 29.337 0.000 . 1 . . . . . 77 MET CB . 52883 2 363 . 2 . 2 97 97 MET N N 15 120.420 0.079 . 1 . . . . . 77 MET N . 52883 2 364 . 2 . 2 98 98 GLY H H 1 8.424 0.004 . 1 . . . . . 78 GLY H . 52883 2 365 . 2 . 2 98 98 GLY C C 13 172.439 0.007 . 1 . . . . . 78 GLY C . 52883 2 366 . 2 . 2 98 98 GLY CA C 13 42.216 0.213 . 1 . . . . . 78 GLY CA . 52883 2 367 . 2 . 2 98 98 GLY N N 15 109.936 0.085 . 1 . . . . . 78 GLY N . 52883 2 368 . 2 . 2 99 99 GLY H H 1 8.276 0.003 . 1 . . . . . 79 GLY H . 52883 2 369 . 2 . 2 99 99 GLY C C 13 171.981 0.017 . 1 . . . . . 79 GLY C . 52883 2 370 . 2 . 2 99 99 GLY CA C 13 42.094 0.153 . 1 . . . . . 79 GLY CA . 52883 2 371 . 2 . 2 99 99 GLY N N 15 108.624 0.048 . 1 . . . . . 79 GLY N . 52883 2 372 . 2 . 2 100 100 SER H H 1 8.250 0.003 . 1 . . . . . 80 SER H . 52883 2 373 . 2 . 2 100 100 SER C C 13 172.514 0.011 . 1 . . . . . 80 SER C . 52883 2 374 . 2 . 2 100 100 SER CA C 13 55.370 0.098 . 1 . . . . . 80 SER CA . 52883 2 375 . 2 . 2 100 100 SER CB C 13 61.098 0.016 . 1 . . . . . 80 SER CB . 52883 2 376 . 2 . 2 100 100 SER N N 15 115.232 0.029 . 1 . . . . . 80 SER N . 52883 2 377 . 2 . 2 101 101 ALA H H 1 8.462 0.004 . 1 . . . . . 81 ALA H . 52883 2 378 . 2 . 2 101 101 ALA C C 13 175.488 0.006 . 1 . . . . . 81 ALA C . 52883 2 379 . 2 . 2 101 101 ALA CA C 13 49.790 0.084 . 1 . . . . . 81 ALA CA . 52883 2 380 . 2 . 2 101 101 ALA CB C 13 15.586 0.013 . 1 . . . . . 81 ALA CB . 52883 2 381 . 2 . 2 101 101 ALA N N 15 125.493 0.037 . 1 . . . . . 81 ALA N . 52883 2 382 . 2 . 2 102 102 ASP H H 1 8.202 0.002 . 1 . . . . . 82 ASP H . 52883 2 383 . 2 . 2 102 102 ASP C C 13 174.084 0.004 . 1 . . . . . 82 ASP C . 52883 2 384 . 2 . 2 102 102 ASP CA C 13 51.546 0.011 . 1 . . . . . 82 ASP CA . 52883 2 385 . 2 . 2 102 102 ASP CB C 13 37.916 0.051 . 1 . . . . . 82 ASP CB . 52883 2 386 . 2 . 2 102 102 ASP N N 15 118.360 0.030 . 1 . . . . . 82 ASP N . 52883 2 387 . 2 . 2 103 103 SER H H 1 8.023 0.004 . 1 . . . . . 83 SER H . 52883 2 388 . 2 . 2 103 103 SER C C 13 171.693 0.010 . 1 . . . . . 83 SER C . 52883 2 389 . 2 . 2 103 103 SER CA C 13 55.355 0.035 . 1 . . . . . 83 SER CA . 52883 2 390 . 2 . 2 103 103 SER CB C 13 60.930 0.003 . 1 . . . . . 83 SER CB . 52883 2 391 . 2 . 2 103 103 SER N N 15 114.876 0.028 . 1 . . . . . 83 SER N . 52883 2 392 . 2 . 2 104 104 TYR H H 1 8.056 0.004 . 1 . . . . . 84 TYR H . 52883 2 393 . 2 . 2 104 104 TYR C C 13 172.653 0.011 . 1 . . . . . 84 TYR C . 52883 2 394 . 2 . 2 104 104 TYR CA C 13 55.181 0.125 . 1 . . . . . 84 TYR CA . 52883 2 395 . 2 . 2 104 104 TYR CB C 13 35.342 0.002 . 1 . . . . . 84 TYR CB . 52883 2 396 . 2 . 2 104 104 TYR N N 15 121.850 0.055 . 1 . . . . . 84 TYR N . 52883 2 397 . 2 . 2 105 105 ILE H H 1 7.864 0.005 . 1 . . . . . 85 ILE H . 52883 2 398 . 2 . 2 105 105 ILE C C 13 171.797 0.000 . 1 . . . . . 85 ILE C . 52883 2 399 . 2 . 2 105 105 ILE N N 15 125.803 0.065 . 1 . . . . . 85 ILE N . 52883 2 400 . 2 . 2 108 108 PRO C C 13 174.199 0.025 . 9 . . . . . 88 PRO C . 52883 2 401 . 2 . 2 108 108 PRO CA C 13 60.137 0.000 . 9 . . . . . 88 PRO CA . 52883 2 402 . 2 . 2 108 108 PRO CB C 13 28.441 0.000 . 9 . . . . . 88 PRO CB . 52883 2 403 . 2 . 2 109 109 VAL H H 1 8.074 0.005 . 9 . . . . . 89 VAL H . 52883 2 404 . 2 . 2 109 109 VAL C C 13 173.523 0.000 . 9 . . . . . 89 VAL C . 52883 2 405 . 2 . 2 109 109 VAL CA C 13 59.281 0.000 . 9 . . . . . 89 VAL CA . 52883 2 406 . 2 . 2 109 109 VAL CB C 13 29.660 0.000 . 9 . . . . . 89 VAL CB . 52883 2 407 . 2 . 2 109 109 VAL N N 15 118.650 0.071 . 9 . . . . . 89 VAL N . 52883 2 408 . 2 . 2 111 111 VAL CA C 13 58.688 0.000 . 1 . . . . . 91 VAL CA . 52883 2 409 . 2 . 2 111 111 VAL CB C 13 29.813 0.000 . 1 . . . . . 91 VAL CB . 52883 2 410 . 2 . 2 112 112 GLU H H 1 8.459 0.010 . 1 . . . . . 92 GLU H . 52883 2 411 . 2 . 2 112 112 GLU C C 13 173.459 0.012 . 1 . . . . . 92 GLU C . 52883 2 412 . 2 . 2 112 112 GLU CA C 13 53.118 0.045 . 1 . . . . . 92 GLU CA . 52883 2 413 . 2 . 2 112 112 GLU CB C 13 27.088 0.006 . 1 . . . . . 92 GLU CB . 52883 2 414 . 2 . 2 112 112 GLU N N 15 120.572 0.039 . 1 . . . . . 92 GLU N . 52883 2 415 . 2 . 2 113 113 VAL H H 1 8.385 0.005 . 1 . . . . . 93 VAL H . 52883 2 416 . 2 . 2 113 113 VAL C C 13 174.197 0.006 . 1 . . . . . 93 VAL C . 52883 2 417 . 2 . 2 113 113 VAL CA C 13 59.227 0.104 . 1 . . . . . 93 VAL CA . 52883 2 418 . 2 . 2 113 113 VAL CB C 13 29.697 0.004 . 1 . . . . . 93 VAL CB . 52883 2 419 . 2 . 2 113 113 VAL N N 15 121.875 0.071 . 1 . . . . . 93 VAL N . 52883 2 420 . 2 . 2 114 114 GLY H H 1 9.018 0.004 . 1 . . . . . 94 GLY H . 52883 2 421 . 2 . 2 114 114 GLY C C 13 171.858 0.023 . 1 . . . . . 94 GLY C . 52883 2 422 . 2 . 2 114 114 GLY CA C 13 41.951 0.068 . 1 . . . . . 94 GLY CA . 52883 2 423 . 2 . 2 114 114 GLY N N 15 113.299 0.064 . 1 . . . . . 94 GLY N . 52883 2 424 . 2 . 2 115 115 GLY H H 1 8.421 0.006 . 1 . . . . . 95 GLY H . 52883 2 425 . 2 . 2 115 115 GLY C C 13 172.384 0.049 . 1 . . . . . 95 GLY C . 52883 2 426 . 2 . 2 115 115 GLY CA C 13 42.928 0.017 . 1 . . . . . 95 GLY CA . 52883 2 427 . 2 . 2 115 115 GLY N N 15 109.520 0.328 . 1 . . . . . 95 GLY N . 52883 2 428 . 2 . 2 116 116 ALA H H 1 8.179 0.003 . 1 . . . . . 96 ALA H . 52883 2 429 . 2 . 2 116 116 ALA C C 13 173.444 0.034 . 1 . . . . . 96 ALA C . 52883 2 430 . 2 . 2 116 116 ALA CA C 13 48.627 0.069 . 1 . . . . . 96 ALA CA . 52883 2 431 . 2 . 2 116 116 ALA CB C 13 19.701 0.019 . 1 . . . . . 96 ALA CB . 52883 2 432 . 2 . 2 116 116 ALA N N 15 119.429 0.039 . 1 . . . . . 96 ALA N . 52883 2 433 . 2 . 2 117 117 THR H H 1 8.445 0.010 . 1 . . . . . 97 THR H . 52883 2 434 . 2 . 2 117 117 THR C C 13 170.662 0.060 . 1 . . . . . 97 THR C . 52883 2 435 . 2 . 2 117 117 THR CA C 13 60.864 0.026 . 1 . . . . . 97 THR CA . 52883 2 436 . 2 . 2 117 117 THR CB C 13 68.034 0.009 . 1 . . . . . 97 THR CB . 52883 2 437 . 2 . 2 117 117 THR N N 15 120.786 0.122 . 1 . . . . . 97 THR N . 52883 2 438 . 2 . 2 118 118 VAL H H 1 8.717 0.004 . 1 . . . . . 98 VAL H . 52883 2 439 . 2 . 2 118 118 VAL C C 13 170.904 0.024 . 1 . . . . . 98 VAL C . 52883 2 440 . 2 . 2 118 118 VAL CA C 13 57.471 0.015 . 1 . . . . . 98 VAL CA . 52883 2 441 . 2 . 2 118 118 VAL CB C 13 31.650 0.035 . 1 . . . . . 98 VAL CB . 52883 2 442 . 2 . 2 118 118 VAL N N 15 125.521 0.035 . 1 . . . . . 98 VAL N . 52883 2 443 . 2 . 2 119 119 PHE H H 1 9.419 0.005 . 1 . . . . . 99 PHE H . 52883 2 444 . 2 . 2 119 119 PHE C C 13 172.515 0.000 . 1 . . . . . 99 PHE C . 52883 2 445 . 2 . 2 119 119 PHE CA C 13 53.295 0.070 . 1 . . . . . 99 PHE CA . 52883 2 446 . 2 . 2 119 119 PHE CB C 13 38.462 0.014 . 1 . . . . . 99 PHE CB . 52883 2 447 . 2 . 2 119 119 PHE N N 15 122.881 0.039 . 1 . . . . . 99 PHE N . 52883 2 448 . 2 . 2 120 120 VAL H H 1 9.008 0.004 . 1 . . . . . 100 VAL H . 52883 2 449 . 2 . 2 120 120 VAL C C 13 173.626 0.000 . 1 . . . . . 100 VAL C . 52883 2 450 . 2 . 2 120 120 VAL CA C 13 58.712 0.052 . 1 . . . . . 100 VAL CA . 52883 2 451 . 2 . 2 120 120 VAL CB C 13 28.590 0.000 . 1 . . . . . 100 VAL CB . 52883 2 452 . 2 . 2 120 120 VAL N N 15 121.577 0.056 . 1 . . . . . 100 VAL N . 52883 2 453 . 2 . 2 121 121 MET H H 1 9.984 0.004 . 1 . . . . . 101 MET H . 52883 2 454 . 2 . 2 121 121 MET CA C 13 49.992 0.064 . 1 . . . . . 101 MET CA . 52883 2 455 . 2 . 2 121 121 MET CB C 13 32.366 0.000 . 1 . . . . . 101 MET CB . 52883 2 456 . 2 . 2 121 121 MET N N 15 127.100 0.020 . 1 . . . . . 101 MET N . 52883 2 457 . 2 . 2 122 122 PRO C C 13 171.913 0.006 . 1 . . . . . 102 PRO C . 52883 2 458 . 2 . 2 122 122 PRO CA C 13 60.125 0.020 . 1 . . . . . 102 PRO CA . 52883 2 459 . 2 . 2 122 122 PRO CB C 13 28.777 0.000 . 1 . . . . . 102 PRO CB . 52883 2 460 . 2 . 2 123 123 VAL H H 1 7.601 0.002 . 1 . . . . . 103 VAL H . 52883 2 461 . 2 . 2 123 123 VAL C C 13 174.190 0.015 . 1 . . . . . 103 VAL C . 52883 2 462 . 2 . 2 123 123 VAL CA C 13 58.441 0.084 . 1 . . . . . 103 VAL CA . 52883 2 463 . 2 . 2 123 123 VAL CB C 13 31.810 0.023 . 1 . . . . . 103 VAL CB . 52883 2 464 . 2 . 2 123 123 VAL N N 15 115.560 0.023 . 1 . . . . . 103 VAL N . 52883 2 465 . 2 . 2 124 124 ASP H H 1 9.400 0.005 . 1 . . . . . 104 ASP H . 52883 2 466 . 2 . 2 124 124 ASP C C 13 174.394 0.000 . 1 . . . . . 104 ASP C . 52883 2 467 . 2 . 2 124 124 ASP CA C 13 54.055 0.177 . 1 . . . . . 104 ASP CA . 52883 2 468 . 2 . 2 124 124 ASP CB C 13 38.306 0.155 . 1 . . . . . 104 ASP CB . 52883 2 469 . 2 . 2 124 124 ASP N N 15 128.019 0.035 . 1 . . . . . 104 ASP N . 52883 2 470 . 2 . 2 125 125 ALA H H 1 7.972 0.005 . 1 . . . . . 105 ALA H . 52883 2 471 . 2 . 2 125 125 ALA C C 13 170.760 0.022 . 1 . . . . . 105 ALA C . 52883 2 472 . 2 . 2 125 125 ALA CA C 13 48.907 0.015 . 1 . . . . . 105 ALA CA . 52883 2 473 . 2 . 2 125 125 ALA CB C 13 18.991 0.011 . 1 . . . . . 105 ALA CB . 52883 2 474 . 2 . 2 125 125 ALA N N 15 118.487 0.059 . 1 . . . . . 105 ALA N . 52883 2 475 . 2 . 2 126 126 PHE H H 1 8.029 0.002 . 1 . . . . . 106 PHE H . 52883 2 476 . 2 . 2 126 126 PHE C C 13 170.651 0.000 . 1 . . . . . 106 PHE C . 52883 2 477 . 2 . 2 126 126 PHE CA C 13 52.445 0.075 . 1 . . . . . 106 PHE CA . 52883 2 478 . 2 . 2 126 126 PHE CB C 13 40.240 0.078 . 1 . . . . . 106 PHE CB . 52883 2 479 . 2 . 2 126 126 PHE N N 15 122.047 0.029 . 1 . . . . . 106 PHE N . 52883 2 480 . 2 . 2 127 127 HIS H H 1 8.503 0.004 . 1 . . . . . 107 HIS H . 52883 2 481 . 2 . 2 127 127 HIS C C 13 170.286 0.014 . 1 . . . . . 107 HIS C . 52883 2 482 . 2 . 2 127 127 HIS CA C 13 51.234 0.119 . 1 . . . . . 107 HIS CA . 52883 2 483 . 2 . 2 127 127 HIS CB C 13 31.760 0.000 . 1 . . . . . 107 HIS CB . 52883 2 484 . 2 . 2 127 127 HIS N N 15 124.526 0.032 . 1 . . . . . 107 HIS N . 52883 2 485 . 2 . 2 128 128 GLN H H 1 7.854 0.005 . 1 . . . . . 108 GLN H . 52883 2 486 . 2 . 2 128 128 GLN C C 13 171.900 0.014 . 1 . . . . . 108 GLN C . 52883 2 487 . 2 . 2 128 128 GLN CA C 13 52.211 0.116 . 1 . . . . . 108 GLN CA . 52883 2 488 . 2 . 2 128 128 GLN CB C 13 28.160 0.017 . 1 . . . . . 108 GLN CB . 52883 2 489 . 2 . 2 128 128 GLN N N 15 118.895 0.044 . 1 . . . . . 108 GLN N . 52883 2 490 . 2 . 2 129 129 PHE H H 1 8.802 0.001 . 1 . . . . . 109 PHE H . 52883 2 491 . 2 . 2 129 129 PHE C C 13 178.394 0.000 . 1 . . . . . 109 PHE C . 52883 2 492 . 2 . 2 129 129 PHE CA C 13 54.437 0.035 . 1 . . . . . 109 PHE CA . 52883 2 493 . 2 . 2 129 129 PHE CB C 13 38.184 0.000 . 1 . . . . . 109 PHE CB . 52883 2 494 . 2 . 2 129 129 PHE N N 15 128.132 0.030 . 1 . . . . . 109 PHE N . 52883 2 stop_ save_