data_53572 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53572 _Entry.Title ; Aquifex aeolicus lumazine synthase-derived nucleocapsid variant spNC-4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-02-12 _Entry.Accession_date 2026-02-12 _Entry.Last_release_date 2026-02-13 _Entry.Original_release_date 2026-02-13 _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 Mikail Levasseur . D. . 0000-0003-4228-0875 53572 2 Naohiro Terasaka . . . 0000-0002-4988-6899 53572 3 Angela Steinauer . . . 0000-0002-1495-9330 53572 4 Stephan Tetter . . . 0000-0002-4175-0225 53572 5 Sara Pfister . . . 0000-0002-5827-4261 53572 6 Beat Meier . H. . 0000-0002-9107-4464 53572 7 Donald Hilvert . . . 0000-0002-3941-621X 53572 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 53572 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 422 53572 '15N chemical shifts' 110 53572 '1H chemical shifts' 204 53572 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 . . 2026-05-15 . original BMRB . 53572 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53571 'Aquifex aeolicus lumazine synthase-derived nucleocapsid variant NC-4' 53572 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53572 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An engineered closed-shell, two-component, 480-subunit nucleocapsid ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Mikail Levasseur . D. . . 53572 1 2 Naohiro Terasaka . . . . 53572 1 3 Angela Steinauer . . . . 53572 1 4 Stephan Tetter . . . . 53572 1 5 Sara Pfister . . . . 53572 1 6 Beat Meier . H. . . 53572 1 7 Donald Hilvert . . . . 53572 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'solid-state NMR, protein cage' 53572 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53572 _Assembly.ID 1 _Assembly.Name 'spNC-4 480-subunit T=4 icosahedral capsid' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _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 'spNC-4 N-terminal fragment' 1 $entity_1 . . yes solid no no . . . 53572 1 2 'spNC-4 C-terminal fragment' 2 $entity_2 . . yes solid no no . . . 53572 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53572 _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 ; MGNARTRRRERRAEKQAQWK AANAGAGAGAMATPHFDYNA SVVSKGLANLSLELRKPVSF DIITADTLEQAIERAGTKHG NKGWEAALSAIEMANLYKSL RGTEHHHHLHGSS ; _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 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . 53572 1 2 . GLY . 53572 1 3 . ASN . 53572 1 4 . ALA . 53572 1 5 . ARG . 53572 1 6 . THR . 53572 1 7 . ARG . 53572 1 8 . ARG . 53572 1 9 . ARG . 53572 1 10 . GLU . 53572 1 11 . ARG . 53572 1 12 . ARG . 53572 1 13 . ALA . 53572 1 14 . GLU . 53572 1 15 . LYS . 53572 1 16 . GLN . 53572 1 17 . ALA . 53572 1 18 . GLN . 53572 1 19 . TRP . 53572 1 20 . LYS . 53572 1 21 . ALA . 53572 1 22 . ALA . 53572 1 23 . ASN . 53572 1 24 . ALA . 53572 1 25 . GLY . 53572 1 26 . ALA . 53572 1 27 . GLY . 53572 1 28 . ALA . 53572 1 29 . GLY . 53572 1 30 . ALA . 53572 1 31 . MET . 53572 1 32 . ALA . 53572 1 33 . THR . 53572 1 34 . PRO . 53572 1 35 . HIS . 53572 1 36 . PHE . 53572 1 37 . ASP . 53572 1 38 . TYR . 53572 1 39 . ASN . 53572 1 40 . ALA . 53572 1 41 . SER . 53572 1 42 . VAL . 53572 1 43 . VAL . 53572 1 44 . SER . 53572 1 45 . LYS . 53572 1 46 . GLY . 53572 1 47 . LEU . 53572 1 48 . ALA . 53572 1 49 . ASN . 53572 1 50 . LEU . 53572 1 51 . SER . 53572 1 52 . LEU . 53572 1 53 . GLU . 53572 1 54 . LEU . 53572 1 55 . ARG . 53572 1 56 . LYS . 53572 1 57 . PRO . 53572 1 58 . VAL . 53572 1 59 . SER . 53572 1 60 . PHE . 53572 1 61 . ASP . 53572 1 62 . ILE . 53572 1 63 . ILE . 53572 1 64 . THR . 53572 1 65 . ALA . 53572 1 66 . ASP . 53572 1 67 . THR . 53572 1 68 . LEU . 53572 1 69 . GLU . 53572 1 70 . GLN . 53572 1 71 . ALA . 53572 1 72 . ILE . 53572 1 73 . GLU . 53572 1 74 . ARG . 53572 1 75 . ALA . 53572 1 76 . GLY . 53572 1 77 . THR . 53572 1 78 . LYS . 53572 1 79 . HIS . 53572 1 80 . GLY . 53572 1 81 . ASN . 53572 1 82 . LYS . 53572 1 83 . GLY . 53572 1 84 . TRP . 53572 1 85 . GLU . 53572 1 86 . ALA . 53572 1 87 . ALA . 53572 1 88 . LEU . 53572 1 89 . SER . 53572 1 90 . ALA . 53572 1 91 . ILE . 53572 1 92 . GLU . 53572 1 93 . MET . 53572 1 94 . ALA . 53572 1 95 . ASN . 53572 1 96 . LEU . 53572 1 97 . TYR . 53572 1 98 . LYS . 53572 1 99 . SER . 53572 1 100 . LEU . 53572 1 101 . ARG . 53572 1 102 . GLY . 53572 1 103 . THR . 53572 1 104 . GLU . 53572 1 105 . HIS . 53572 1 106 . HIS . 53572 1 107 . HIS . 53572 1 108 . HIS . 53572 1 109 . LEU . 53572 1 110 . HIS . 53572 1 111 . GLY . 53572 1 112 . SER . 53572 1 113 . SER . 53572 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 53572 1 . GLY 2 2 53572 1 . ASN 3 3 53572 1 . ALA 4 4 53572 1 . ARG 5 5 53572 1 . THR 6 6 53572 1 . ARG 7 7 53572 1 . ARG 8 8 53572 1 . ARG 9 9 53572 1 . GLU 10 10 53572 1 . ARG 11 11 53572 1 . ARG 12 12 53572 1 . ALA 13 13 53572 1 . GLU 14 14 53572 1 . LYS 15 15 53572 1 . GLN 16 16 53572 1 . ALA 17 17 53572 1 . GLN 18 18 53572 1 . TRP 19 19 53572 1 . LYS 20 20 53572 1 . ALA 21 21 53572 1 . ALA 22 22 53572 1 . ASN 23 23 53572 1 . ALA 24 24 53572 1 . GLY 25 25 53572 1 . ALA 26 26 53572 1 . GLY 27 27 53572 1 . ALA 28 28 53572 1 . GLY 29 29 53572 1 . ALA 30 30 53572 1 . MET 31 31 53572 1 . ALA 32 32 53572 1 . THR 33 33 53572 1 . PRO 34 34 53572 1 . HIS 35 35 53572 1 . PHE 36 36 53572 1 . ASP 37 37 53572 1 . TYR 38 38 53572 1 . ASN 39 39 53572 1 . ALA 40 40 53572 1 . SER 41 41 53572 1 . VAL 42 42 53572 1 . VAL 43 43 53572 1 . SER 44 44 53572 1 . LYS 45 45 53572 1 . GLY 46 46 53572 1 . LEU 47 47 53572 1 . ALA 48 48 53572 1 . ASN 49 49 53572 1 . LEU 50 50 53572 1 . SER 51 51 53572 1 . LEU 52 52 53572 1 . GLU 53 53 53572 1 . LEU 54 54 53572 1 . ARG 55 55 53572 1 . LYS 56 56 53572 1 . PRO 57 57 53572 1 . VAL 58 58 53572 1 . SER 59 59 53572 1 . PHE 60 60 53572 1 . ASP 61 61 53572 1 . ILE 62 62 53572 1 . ILE 63 63 53572 1 . THR 64 64 53572 1 . ALA 65 65 53572 1 . ASP 66 66 53572 1 . THR 67 67 53572 1 . LEU 68 68 53572 1 . GLU 69 69 53572 1 . GLN 70 70 53572 1 . ALA 71 71 53572 1 . ILE 72 72 53572 1 . GLU 73 73 53572 1 . ARG 74 74 53572 1 . ALA 75 75 53572 1 . GLY 76 76 53572 1 . THR 77 77 53572 1 . LYS 78 78 53572 1 . HIS 79 79 53572 1 . GLY 80 80 53572 1 . ASN 81 81 53572 1 . LYS 82 82 53572 1 . GLY 83 83 53572 1 . TRP 84 84 53572 1 . GLU 85 85 53572 1 . ALA 86 86 53572 1 . ALA 87 87 53572 1 . LEU 88 88 53572 1 . SER 89 89 53572 1 . ALA 90 90 53572 1 . ILE 91 91 53572 1 . GLU 92 92 53572 1 . MET 93 93 53572 1 . ALA 94 94 53572 1 . ASN 95 95 53572 1 . LEU 96 96 53572 1 . TYR 97 97 53572 1 . LYS 98 98 53572 1 . SER 99 99 53572 1 . LEU 100 100 53572 1 . ARG 101 101 53572 1 . GLY 102 102 53572 1 . THR 103 103 53572 1 . GLU 104 104 53572 1 . HIS 105 105 53572 1 . HIS 106 106 53572 1 . HIS 107 107 53572 1 . HIS 108 108 53572 1 . LEU 109 109 53572 1 . HIS 110 110 53572 1 . GLY 111 111 53572 1 . SER 112 112 53572 1 . SER 113 113 53572 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53572 _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 ; MGIEIYEGKLTAEGLRFGIV ASRFNHTLVDRLVEGAIDCI VRHGGRGEDITLVRVPGAWE IPVAADELARKEDIDAVIAF GDLIRG ; _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 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 113A MET . 53572 2 2 113B GLY . 53572 2 3 114 ILE . 53572 2 4 115 GLU . 53572 2 5 116 ILE . 53572 2 6 117 TYR . 53572 2 7 118 GLU . 53572 2 8 119 GLY . 53572 2 9 120 LYS . 53572 2 10 121 LEU . 53572 2 11 122 THR . 53572 2 12 123 ALA . 53572 2 13 124 GLU . 53572 2 14 125 GLY . 53572 2 15 126 LEU . 53572 2 16 127 ARG . 53572 2 17 128 PHE . 53572 2 18 129 GLY . 53572 2 19 130 ILE . 53572 2 20 131 VAL . 53572 2 21 132 ALA . 53572 2 22 133 SER . 53572 2 23 134 ARG . 53572 2 24 135 PHE . 53572 2 25 136 ASN . 53572 2 26 137 HIS . 53572 2 27 138 THR . 53572 2 28 139 LEU . 53572 2 29 140 VAL . 53572 2 30 141 ASP . 53572 2 31 142 ARG . 53572 2 32 143 LEU . 53572 2 33 144 VAL . 53572 2 34 145 GLU . 53572 2 35 146 GLY . 53572 2 36 147 ALA . 53572 2 37 148 ILE . 53572 2 38 149 ASP . 53572 2 39 150 CYS . 53572 2 40 151 ILE . 53572 2 41 152 VAL . 53572 2 42 153 ARG . 53572 2 43 154 HIS . 53572 2 44 155 GLY . 53572 2 45 156 GLY . 53572 2 46 157 ARG . 53572 2 47 158 GLY . 53572 2 48 159 GLU . 53572 2 49 160 ASP . 53572 2 50 161 ILE . 53572 2 51 162 THR . 53572 2 52 163 LEU . 53572 2 53 164 VAL . 53572 2 54 165 ARG . 53572 2 55 166 VAL . 53572 2 56 167 PRO . 53572 2 57 168 GLY . 53572 2 58 169 ALA . 53572 2 59 170 TRP . 53572 2 60 171 GLU . 53572 2 61 172 ILE . 53572 2 62 173 PRO . 53572 2 63 174 VAL . 53572 2 64 175 ALA . 53572 2 65 176 ALA . 53572 2 66 177 ASP . 53572 2 67 178 GLU . 53572 2 68 179 LEU . 53572 2 69 180 ALA . 53572 2 70 181 ARG . 53572 2 71 182 LYS . 53572 2 72 183 GLU . 53572 2 73 184 ASP . 53572 2 74 185 ILE . 53572 2 75 186 ASP . 53572 2 76 187 ALA . 53572 2 77 188 VAL . 53572 2 78 189 ILE . 53572 2 79 190 ALA . 53572 2 80 191 PHE . 53572 2 81 192 GLY . 53572 2 82 193 ASP . 53572 2 83 194 LEU . 53572 2 84 195 ILE . 53572 2 85 196 ARG . 53572 2 86 197 GLY . 53572 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 53572 2 . GLY 2 2 53572 2 . ILE 3 3 53572 2 . GLU 4 4 53572 2 . ILE 5 5 53572 2 . TYR 6 6 53572 2 . GLU 7 7 53572 2 . GLY 8 8 53572 2 . LYS 9 9 53572 2 . LEU 10 10 53572 2 . THR 11 11 53572 2 . ALA 12 12 53572 2 . GLU 13 13 53572 2 . GLY 14 14 53572 2 . LEU 15 15 53572 2 . ARG 16 16 53572 2 . PHE 17 17 53572 2 . GLY 18 18 53572 2 . ILE 19 19 53572 2 . VAL 20 20 53572 2 . ALA 21 21 53572 2 . SER 22 22 53572 2 . ARG 23 23 53572 2 . PHE 24 24 53572 2 . ASN 25 25 53572 2 . HIS 26 26 53572 2 . THR 27 27 53572 2 . LEU 28 28 53572 2 . VAL 29 29 53572 2 . ASP 30 30 53572 2 . ARG 31 31 53572 2 . LEU 32 32 53572 2 . VAL 33 33 53572 2 . GLU 34 34 53572 2 . GLY 35 35 53572 2 . ALA 36 36 53572 2 . ILE 37 37 53572 2 . ASP 38 38 53572 2 . CYS 39 39 53572 2 . ILE 40 40 53572 2 . VAL 41 41 53572 2 . ARG 42 42 53572 2 . HIS 43 43 53572 2 . GLY 44 44 53572 2 . GLY 45 45 53572 2 . ARG 46 46 53572 2 . GLY 47 47 53572 2 . GLU 48 48 53572 2 . ASP 49 49 53572 2 . ILE 50 50 53572 2 . THR 51 51 53572 2 . LEU 52 52 53572 2 . VAL 53 53 53572 2 . ARG 54 54 53572 2 . VAL 55 55 53572 2 . PRO 56 56 53572 2 . GLY 57 57 53572 2 . ALA 58 58 53572 2 . TRP 59 59 53572 2 . GLU 60 60 53572 2 . ILE 61 61 53572 2 . PRO 62 62 53572 2 . VAL 63 63 53572 2 . ALA 64 64 53572 2 . ALA 65 65 53572 2 . ASP 66 66 53572 2 . GLU 67 67 53572 2 . LEU 68 68 53572 2 . ALA 69 69 53572 2 . ARG 70 70 53572 2 . LYS 71 71 53572 2 . GLU 72 72 53572 2 . ASP 73 73 53572 2 . ILE 74 74 53572 2 . ASP 75 75 53572 2 . ALA 76 76 53572 2 . VAL 77 77 53572 2 . ILE 78 78 53572 2 . ALA 79 79 53572 2 . PHE 80 80 53572 2 . GLY 81 81 53572 2 . ASP 82 82 53572 2 . LEU 83 83 53572 2 . ILE 84 84 53572 2 . ARG 85 85 53572 2 . GLY 86 86 53572 2 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 53572 _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 . 63363 organism . 'Aquifex aeolicus' 'Aquifex aeolicus' . . Bacteria . Aquifex aeolicus . . . . . . . . . . . . . 53572 1 2 2 $entity_2 . 63363 organism . 'Aquifex aeolicus' 'Aquifex aeolicus' . . Bacteria . Aquifex aeolicus . . . . . . . . . . . . . 53572 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 53572 _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 . . . plasmid . . pMG . . . 53572 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pMG . . . 53572 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53572 _Sample.ID 1 _Sample.Name '13C,15N-labeled spNC-4' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H2O _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'spNC-4 480-subunit T=4 icosahedral capsid' '[U-13C; U-15N]' . . 1 $entity_1 . . na . . na . . . . 53572 1 2 H2O 'natural abundance' . . . . . . na . . na . . . . 53572 1 3 DSS 'natural abundance' . . . . . . na . . na . . . . 53572 1 4 'sodium azide' 'natural abundance' . . . . . . na . . na . . . . 53572 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 53572 _Sample_condition_list.ID 1 _Sample_condition_list.Name Carbon-detected _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 7.4 . pH 53572 1 temperature 277 . K 53572 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 53572 _Sample_condition_list.ID 2 _Sample_condition_list.Name Proton-detected _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 7.4 . pH 53572 2 temperature 293 . K 53572 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53572 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Spectral processing' . 53572 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53572 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Spectral analysis and resonance assignment' . 53572 2 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 53572 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 850 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 53572 _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 13C-13C DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53572 1 2 '2D NCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53572 1 3 '2D NCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53572 1 4 '2D NCACX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53572 1 5 '2D hNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53572 1 6 '2D hCH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53572 1 7 '3D hCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53572 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 53572 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'DSS reference' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 53572 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 na direct 1.0 . . . . . 53572 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53572 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 53572 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'spNC-4 chemical shift assignments' _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 'N-terminal fragment of spNC-4' _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 13C-13C DARR' . . . 53572 1 2 '2D NCA' . . . 53572 1 3 '2D NCO' . . . 53572 1 4 '2D NCACX' . . . 53572 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 . . 53572 1 2 $software_2 . . 53572 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 48 48 ALA C C 13 181.439 0.033 . 1 . . . . . 48 ALA C . 53572 1 2 . 1 . 1 48 48 ALA CA C 13 54.946 0.025 . 1 . . . . . 48 ALA CA . 53572 1 3 . 1 . 1 48 48 ALA CB C 13 17.744 0.051 . 1 . . . . . 48 ALA CB . 53572 1 4 . 1 . 1 48 48 ALA N N 15 122.494 0.000 . 1 . . . . . 48 ALA N . 53572 1 5 . 1 . 1 49 49 ASN HA H 1 4.441 0.010 . 1 . . . . . 49 ASN HA . 53572 1 6 . 1 . 1 49 49 ASN C C 13 177.888 0.000 . 1 . . . . . 49 ASN C . 53572 1 7 . 1 . 1 49 49 ASN CA C 13 55.846 0.130 . 1 . . . . . 49 ASN CA . 53572 1 8 . 1 . 1 49 49 ASN CB C 13 37.671 0.055 . 1 . . . . . 49 ASN CB . 53572 1 9 . 1 . 1 49 49 ASN CG C 13 175.858 0.030 . 1 . . . . . 49 ASN CG . 53572 1 10 . 1 . 1 49 49 ASN N N 15 117.701 0.397 . 1 . . . . . 49 ASN N . 53572 1 11 . 1 . 1 50 50 LEU H H 1 7.808 0.001 . 1 . . . . . 50 LEU H . 53572 1 12 . 1 . 1 50 50 LEU HA H 1 4.127 0.013 . 1 . . . . . 50 LEU HA . 53572 1 13 . 1 . 1 50 50 LEU C C 13 177.903 0.046 . 1 . . . . . 50 LEU C . 53572 1 14 . 1 . 1 50 50 LEU CA C 13 57.797 0.103 . 1 . . . . . 50 LEU CA . 53572 1 15 . 1 . 1 50 50 LEU CB C 13 42.481 0.045 . 1 . . . . . 50 LEU CB . 53572 1 16 . 1 . 1 50 50 LEU CG C 13 27.291 0.000 . 1 . . . . . 50 LEU CG . 53572 1 17 . 1 . 1 50 50 LEU N N 15 123.811 0.249 . 1 . . . . . 50 LEU N . 53572 1 18 . 1 . 1 51 51 SER H H 1 8.038 0.015 . 1 . . . . . 51 SER H . 53572 1 19 . 1 . 1 51 51 SER HA H 1 4.426 0.003 . 1 . . . . . 51 SER HA . 53572 1 20 . 1 . 1 51 51 SER C C 13 177.252 0.055 . 1 . . . . . 51 SER C . 53572 1 21 . 1 . 1 51 51 SER CA C 13 60.830 0.122 . 1 . . . . . 51 SER CA . 53572 1 22 . 1 . 1 51 51 SER CB C 13 63.782 0.075 . 1 . . . . . 51 SER CB . 53572 1 23 . 1 . 1 51 51 SER N N 15 112.867 0.256 . 1 . . . . . 51 SER N . 53572 1 24 . 1 . 1 52 52 LEU H H 1 7.345 0.021 . 1 . . . . . 52 LEU H . 53572 1 25 . 1 . 1 52 52 LEU HA H 1 4.063 0.000 . 1 . . . . . 52 LEU HA . 53572 1 26 . 1 . 1 52 52 LEU C C 13 178.506 0.097 . 1 . . . . . 52 LEU C . 53572 1 27 . 1 . 1 52 52 LEU CA C 13 57.380 0.113 . 1 . . . . . 52 LEU CA . 53572 1 28 . 1 . 1 52 52 LEU CB C 13 42.131 0.102 . 1 . . . . . 52 LEU CB . 53572 1 29 . 1 . 1 52 52 LEU CG C 13 27.005 0.001 . 1 . . . . . 52 LEU CG . 53572 1 30 . 1 . 1 52 52 LEU N N 15 117.954 0.194 . 1 . . . . . 52 LEU N . 53572 1 31 . 1 . 1 53 53 GLU H H 1 8.280 0.016 . 1 . . . . . 53 GLU H . 53572 1 32 . 1 . 1 53 53 GLU HA H 1 3.908 0.016 . 1 . . . . . 53 GLU HA . 53572 1 33 . 1 . 1 53 53 GLU C C 13 178.726 0.097 . 1 . . . . . 53 GLU C . 53572 1 34 . 1 . 1 53 53 GLU CA C 13 59.155 0.108 . 1 . . . . . 53 GLU CA . 53572 1 35 . 1 . 1 53 53 GLU CB C 13 29.595 0.044 . 1 . . . . . 53 GLU CB . 53572 1 36 . 1 . 1 53 53 GLU CD C 13 182.938 0.055 . 1 . . . . . 53 GLU CD . 53572 1 37 . 1 . 1 53 53 GLU N N 15 119.356 0.216 . 1 . . . . . 53 GLU N . 53572 1 38 . 1 . 1 54 54 LEU H H 1 8.367 0.005 . 1 . . . . . 54 LEU H . 53572 1 39 . 1 . 1 54 54 LEU HA H 1 4.150 0.025 . 1 . . . . . 54 LEU HA . 53572 1 40 . 1 . 1 54 54 LEU C C 13 176.479 0.076 . 1 . . . . . 54 LEU C . 53572 1 41 . 1 . 1 54 54 LEU CA C 13 54.173 0.087 . 1 . . . . . 54 LEU CA . 53572 1 42 . 1 . 1 54 54 LEU CB C 13 42.604 0.093 . 1 . . . . . 54 LEU CB . 53572 1 43 . 1 . 1 54 54 LEU CG C 13 26.856 0.133 . 1 . . . . . 54 LEU CG . 53572 1 44 . 1 . 1 54 54 LEU CD1 C 13 21.746 0.043 . 1 . . . . . 54 LEU CD1 . 53572 1 45 . 1 . 1 54 54 LEU N N 15 114.480 0.371 . 1 . . . . . 54 LEU N . 53572 1 46 . 1 . 1 55 55 ARG CA C 13 54.807 0.022 . 1 . . . . . 55 ARG CA . 53572 1 47 . 1 . 1 55 55 ARG CB C 13 31.830 0.000 . 1 . . . . . 55 ARG CB . 53572 1 48 . 1 . 1 55 55 ARG N N 15 118.382 0.160 . 1 . . . . . 55 ARG N . 53572 1 49 . 1 . 1 58 58 VAL C C 13 174.609 0.089 . 1 . . . . . 58 VAL C . 53572 1 50 . 1 . 1 59 59 SER H H 1 8.630 0.000 . 1 . . . . . 59 SER H . 53572 1 51 . 1 . 1 59 59 SER HA H 1 4.883 0.002 . 1 . . . . . 59 SER HA . 53572 1 52 . 1 . 1 59 59 SER C C 13 172.269 0.016 . 1 . . . . . 59 SER C . 53572 1 53 . 1 . 1 59 59 SER CA C 13 56.258 0.109 . 1 . . . . . 59 SER CA . 53572 1 54 . 1 . 1 59 59 SER CB C 13 67.022 0.143 . 1 . . . . . 59 SER CB . 53572 1 55 . 1 . 1 59 59 SER N N 15 120.266 0.228 . 1 . . . . . 59 SER N . 53572 1 56 . 1 . 1 60 60 PHE CA C 13 56.047 0.048 . 1 . . . . . 60 PHE CA . 53572 1 57 . 1 . 1 60 60 PHE CB C 13 42.656 0.076 . 1 . . . . . 60 PHE CB . 53572 1 58 . 1 . 1 60 60 PHE CG C 13 138.826 0.007 . 1 . . . . . 60 PHE CG . 53572 1 59 . 1 . 1 60 60 PHE N N 15 120.835 0.112 . 1 . . . . . 60 PHE N . 53572 1 60 . 1 . 1 63 63 ILE C C 13 174.767 0.000 . 1 . . . . . 63 ILE C . 53572 1 61 . 1 . 1 64 64 THR HA H 1 4.790 0.025 . 1 . . . . . 64 THR HA . 53572 1 62 . 1 . 1 64 64 THR C C 13 174.158 0.101 . 1 . . . . . 64 THR C . 53572 1 63 . 1 . 1 64 64 THR CA C 13 59.307 0.097 . 1 . . . . . 64 THR CA . 53572 1 64 . 1 . 1 64 64 THR CB C 13 68.624 0.072 . 1 . . . . . 64 THR CB . 53572 1 65 . 1 . 1 64 64 THR N N 15 109.884 0.327 . 1 . . . . . 64 THR N . 53572 1 66 . 1 . 1 65 65 ALA H H 1 8.728 0.017 . 1 . . . . . 65 ALA H . 53572 1 67 . 1 . 1 65 65 ALA HA H 1 4.731 0.017 . 1 . . . . . 65 ALA HA . 53572 1 68 . 1 . 1 65 65 ALA C C 13 175.700 0.026 . 1 . . . . . 65 ALA C . 53572 1 69 . 1 . 1 65 65 ALA CA C 13 50.490 0.095 . 1 . . . . . 65 ALA CA . 53572 1 70 . 1 . 1 65 65 ALA CB C 13 19.426 0.070 . 1 . . . . . 65 ALA CB . 53572 1 71 . 1 . 1 65 65 ALA N N 15 127.525 0.280 . 1 . . . . . 65 ALA N . 53572 1 72 . 1 . 1 66 66 ASP HA H 1 4.776 0.028 . 1 . . . . . 66 ASP HA . 53572 1 73 . 1 . 1 66 66 ASP C C 13 176.489 0.072 . 1 . . . . . 66 ASP C . 53572 1 74 . 1 . 1 66 66 ASP CA C 13 52.560 0.127 . 1 . . . . . 66 ASP CA . 53572 1 75 . 1 . 1 66 66 ASP CB C 13 40.680 0.064 . 1 . . . . . 66 ASP CB . 53572 1 76 . 1 . 1 66 66 ASP CG C 13 178.304 0.019 . 1 . . . . . 66 ASP CG . 53572 1 77 . 1 . 1 66 66 ASP N N 15 126.083 0.413 . 1 . . . . . 66 ASP N . 53572 1 78 . 1 . 1 67 67 THR H H 1 8.245 0.006 . 1 . . . . . 67 THR H . 53572 1 79 . 1 . 1 67 67 THR HA H 1 3.780 0.006 . 1 . . . . . 67 THR HA . 53572 1 80 . 1 . 1 67 67 THR C C 13 176.965 0.070 . 1 . . . . . 67 THR C . 53572 1 81 . 1 . 1 67 67 THR CA C 13 67.201 0.073 . 1 . . . . . 67 THR CA . 53572 1 82 . 1 . 1 67 67 THR CB C 13 68.745 0.059 . 1 . . . . . 67 THR CB . 53572 1 83 . 1 . 1 67 67 THR CG2 C 13 22.450 0.041 . 1 . . . . . 67 THR CG2 . 53572 1 84 . 1 . 1 67 67 THR N N 15 111.816 0.166 . 1 . . . . . 67 THR N . 53572 1 85 . 1 . 1 68 68 LEU H H 1 8.087 0.015 . 1 . . . . . 68 LEU H . 53572 1 86 . 1 . 1 68 68 LEU C C 13 178.118 0.078 . 1 . . . . . 68 LEU C . 53572 1 87 . 1 . 1 68 68 LEU CA C 13 58.176 0.089 . 1 . . . . . 68 LEU CA . 53572 1 88 . 1 . 1 68 68 LEU CB C 13 39.199 0.132 . 1 . . . . . 68 LEU CB . 53572 1 89 . 1 . 1 68 68 LEU N N 15 124.606 0.216 . 1 . . . . . 68 LEU N . 53572 1 90 . 1 . 1 69 69 GLU N N 15 123.683 0.264 . 1 . . . . . 69 GLU N . 53572 1 91 . 1 . 1 71 71 ALA C C 13 180.916 0.022 . 1 . . . . . 71 ALA C . 53572 1 92 . 1 . 1 71 71 ALA CA C 13 55.176 0.000 . 1 . . . . . 71 ALA CA . 53572 1 93 . 1 . 1 72 72 ILE HA H 1 3.512 0.007 . 1 . . . . . 72 ILE HA . 53572 1 94 . 1 . 1 72 72 ILE C C 13 178.162 0.000 . 1 . . . . . 72 ILE C . 53572 1 95 . 1 . 1 72 72 ILE CA C 13 65.654 0.162 . 1 . . . . . 72 ILE CA . 53572 1 96 . 1 . 1 72 72 ILE CB C 13 38.247 0.128 . 1 . . . . . 72 ILE CB . 53572 1 97 . 1 . 1 72 72 ILE CG1 C 13 27.195 0.000 . 1 . . . . . 72 ILE CG1 . 53572 1 98 . 1 . 1 72 72 ILE CG2 C 13 17.373 0.032 . 1 . . . . . 72 ILE CG2 . 53572 1 99 . 1 . 1 72 72 ILE CD1 C 13 13.738 0.000 . 1 . . . . . 72 ILE CD1 . 53572 1 100 . 1 . 1 72 72 ILE N N 15 120.922 0.171 . 1 . . . . . 72 ILE N . 53572 1 101 . 1 . 1 76 76 GLY C C 13 177.514 0.000 . 1 . . . . . 76 GLY C . 53572 1 102 . 1 . 1 76 76 GLY CA C 13 47.812 0.000 . 1 . . . . . 76 GLY CA . 53572 1 103 . 1 . 1 77 77 THR HA H 1 3.955 0.028 . 1 . . . . . 77 THR HA . 53572 1 104 . 1 . 1 77 77 THR C C 13 175.730 0.055 . 1 . . . . . 77 THR C . 53572 1 105 . 1 . 1 77 77 THR CA C 13 66.417 0.075 . 1 . . . . . 77 THR CA . 53572 1 106 . 1 . 1 77 77 THR CB C 13 68.504 0.070 . 1 . . . . . 77 THR CB . 53572 1 107 . 1 . 1 77 77 THR CG2 C 13 21.906 0.055 . 1 . . . . . 77 THR CG2 . 53572 1 108 . 1 . 1 77 77 THR N N 15 121.154 0.147 . 1 . . . . . 77 THR N . 53572 1 109 . 1 . 1 78 78 LYS HA H 1 4.012 0.012 . 1 . . . . . 78 LYS HA . 53572 1 110 . 1 . 1 78 78 LYS C C 13 179.525 0.040 . 1 . . . . . 78 LYS C . 53572 1 111 . 1 . 1 78 78 LYS CA C 13 59.649 0.058 . 1 . . . . . 78 LYS CA . 53572 1 112 . 1 . 1 78 78 LYS CB C 13 31.974 0.068 . 1 . . . . . 78 LYS CB . 53572 1 113 . 1 . 1 78 78 LYS N N 15 123.036 0.219 . 1 . . . . . 78 LYS N . 53572 1 114 . 1 . 1 79 79 HIS N N 15 120.683 0.000 . 1 . . . . . 79 HIS N . 53572 1 115 . 1 . 1 80 80 GLY HA2 H 1 3.825 0.000 . 2 . . . . . 80 GLY HA2 . 53572 1 116 . 1 . 1 80 80 GLY HA3 H 1 4.134 0.000 . 2 . . . . . 80 GLY HA3 . 53572 1 117 . 1 . 1 80 80 GLY C C 13 176.797 0.094 . 1 . . . . . 80 GLY C . 53572 1 118 . 1 . 1 80 80 GLY CA C 13 47.845 0.082 . 1 . . . . . 80 GLY CA . 53572 1 119 . 1 . 1 80 80 GLY N N 15 106.208 0.000 . 1 . . . . . 80 GLY N . 53572 1 120 . 1 . 1 81 81 ASN H H 1 8.380 0.007 . 1 . . . . . 81 ASN H . 53572 1 121 . 1 . 1 81 81 ASN HA H 1 4.641 0.014 . 1 . . . . . 81 ASN HA . 53572 1 122 . 1 . 1 81 81 ASN C C 13 177.534 0.093 . 1 . . . . . 81 ASN C . 53572 1 123 . 1 . 1 81 81 ASN CA C 13 55.539 0.113 . 1 . . . . . 81 ASN CA . 53572 1 124 . 1 . 1 81 81 ASN CB C 13 37.853 0.079 . 1 . . . . . 81 ASN CB . 53572 1 125 . 1 . 1 81 81 ASN CG C 13 176.013 0.058 . 1 . . . . . 81 ASN CG . 53572 1 126 . 1 . 1 81 81 ASN N N 15 119.636 0.163 . 1 . . . . . 81 ASN N . 53572 1 127 . 1 . 1 81 81 ASN ND2 N 15 107.625 0.184 . 1 . . . . . 81 ASN ND2 . 53572 1 128 . 1 . 1 82 82 LYS H H 1 8.052 0.015 . 1 . . . . . 82 LYS H . 53572 1 129 . 1 . 1 82 82 LYS HA H 1 4.273 0.009 . 1 . . . . . 82 LYS HA . 53572 1 130 . 1 . 1 82 82 LYS C C 13 179.710 0.117 . 1 . . . . . 82 LYS C . 53572 1 131 . 1 . 1 82 82 LYS CA C 13 58.751 0.130 . 1 . . . . . 82 LYS CA . 53572 1 132 . 1 . 1 82 82 LYS CB C 13 30.939 0.129 . 1 . . . . . 82 LYS CB . 53572 1 133 . 1 . 1 82 82 LYS CG C 13 24.424 0.117 . 1 . . . . . 82 LYS CG . 53572 1 134 . 1 . 1 82 82 LYS N N 15 121.186 0.254 . 1 . . . . . 82 LYS N . 53572 1 135 . 1 . 1 83 83 GLY HA2 H 1 4.657 0.002 . 2 . . . . . 83 GLY HA2 . 53572 1 136 . 1 . 1 83 83 GLY HA3 H 1 3.875 0.025 . 2 . . . . . 83 GLY HA3 . 53572 1 137 . 1 . 1 83 83 GLY C C 13 174.974 0.008 . 1 . . . . . 83 GLY C . 53572 1 138 . 1 . 1 83 83 GLY CA C 13 47.644 0.189 . 1 . . . . . 83 GLY CA . 53572 1 139 . 1 . 1 83 83 GLY N N 15 106.814 0.186 . 1 . . . . . 83 GLY N . 53572 1 140 . 1 . 1 84 84 TRP H H 1 8.376 0.008 . 1 . . . . . 84 TRP H . 53572 1 141 . 1 . 1 84 84 TRP HA H 1 4.285 0.000 . 1 . . . . . 84 TRP HA . 53572 1 142 . 1 . 1 84 84 TRP HD1 H 1 7.190 0.015 . 1 . . . . . 84 TRP HD1 . 53572 1 143 . 1 . 1 84 84 TRP C C 13 178.132 0.079 . 1 . . . . . 84 TRP C . 53572 1 144 . 1 . 1 84 84 TRP CA C 13 61.207 0.054 . 1 . . . . . 84 TRP CA . 53572 1 145 . 1 . 1 84 84 TRP CB C 13 27.841 0.113 . 1 . . . . . 84 TRP CB . 53572 1 146 . 1 . 1 84 84 TRP CG C 13 111.202 0.184 . 1 . . . . . 84 TRP CG . 53572 1 147 . 1 . 1 84 84 TRP CD1 C 13 127.989 0.088 . 1 . . . . . 84 TRP CD1 . 53572 1 148 . 1 . 1 84 84 TRP CD2 C 13 130.260 0.183 . 1 . . . . . 84 TRP CD2 . 53572 1 149 . 1 . 1 84 84 TRP CE3 C 13 121.027 0.000 . 1 . . . . . 84 TRP CE3 . 53572 1 150 . 1 . 1 84 84 TRP N N 15 123.375 0.208 . 1 . . . . . 84 TRP N . 53572 1 151 . 1 . 1 85 85 GLU H H 1 9.013 0.019 . 1 . . . . . 85 GLU H . 53572 1 152 . 1 . 1 85 85 GLU HA H 1 4.070 0.004 . 1 . . . . . 85 GLU HA . 53572 1 153 . 1 . 1 85 85 GLU C C 13 179.322 0.087 . 1 . . . . . 85 GLU C . 53572 1 154 . 1 . 1 85 85 GLU CA C 13 59.574 0.106 . 1 . . . . . 85 GLU CA . 53572 1 155 . 1 . 1 85 85 GLU CB C 13 29.666 0.051 . 1 . . . . . 85 GLU CB . 53572 1 156 . 1 . 1 85 85 GLU CG C 13 36.692 0.027 . 1 . . . . . 85 GLU CG . 53572 1 157 . 1 . 1 85 85 GLU CD C 13 183.382 0.074 . 1 . . . . . 85 GLU CD . 53572 1 158 . 1 . 1 85 85 GLU N N 15 117.721 0.140 . 1 . . . . . 85 GLU N . 53572 1 159 . 1 . 1 86 86 ALA H H 1 8.020 0.005 . 1 . . . . . 86 ALA H . 53572 1 160 . 1 . 1 86 86 ALA HA H 1 4.316 0.007 . 1 . . . . . 86 ALA HA . 53572 1 161 . 1 . 1 86 86 ALA C C 13 181.366 0.085 . 1 . . . . . 86 ALA C . 53572 1 162 . 1 . 1 86 86 ALA CA C 13 54.892 0.091 . 1 . . . . . 86 ALA CA . 53572 1 163 . 1 . 1 86 86 ALA CB C 13 18.323 0.085 . 1 . . . . . 86 ALA CB . 53572 1 164 . 1 . 1 86 86 ALA N N 15 122.372 0.176 . 1 . . . . . 86 ALA N . 53572 1 165 . 1 . 1 87 87 ALA H H 1 8.013 0.024 . 1 . . . . . 87 ALA H . 53572 1 166 . 1 . 1 87 87 ALA HA H 1 3.936 0.004 . 1 . . . . . 87 ALA HA . 53572 1 167 . 1 . 1 87 87 ALA C C 13 177.946 0.095 . 1 . . . . . 87 ALA C . 53572 1 168 . 1 . 1 87 87 ALA CA C 13 54.879 0.084 . 1 . . . . . 87 ALA CA . 53572 1 169 . 1 . 1 87 87 ALA CB C 13 19.231 0.152 . 1 . . . . . 87 ALA CB . 53572 1 170 . 1 . 1 87 87 ALA N N 15 121.528 0.309 . 1 . . . . . 87 ALA N . 53572 1 171 . 1 . 1 88 88 LEU H H 1 8.833 0.000 . 1 . . . . . 88 LEU H . 53572 1 172 . 1 . 1 88 88 LEU HA H 1 3.540 0.021 . 1 . . . . . 88 LEU HA . 53572 1 173 . 1 . 1 88 88 LEU C C 13 180.823 0.116 . 1 . . . . . 88 LEU C . 53572 1 174 . 1 . 1 88 88 LEU CA C 13 57.717 0.113 . 1 . . . . . 88 LEU CA . 53572 1 175 . 1 . 1 88 88 LEU CB C 13 42.329 0.156 . 1 . . . . . 88 LEU CB . 53572 1 176 . 1 . 1 88 88 LEU CG C 13 26.079 0.050 . 1 . . . . . 88 LEU CG . 53572 1 177 . 1 . 1 88 88 LEU N N 15 120.289 0.263 . 1 . . . . . 88 LEU N . 53572 1 178 . 1 . 1 89 89 SER H H 1 7.640 0.010 . 1 . . . . . 89 SER H . 53572 1 179 . 1 . 1 89 89 SER HA H 1 4.194 0.005 . 1 . . . . . 89 SER HA . 53572 1 180 . 1 . 1 89 89 SER C C 13 175.116 0.051 . 1 . . . . . 89 SER C . 53572 1 181 . 1 . 1 89 89 SER CA C 13 61.633 0.123 . 1 . . . . . 89 SER CA . 53572 1 182 . 1 . 1 89 89 SER CB C 13 62.744 0.090 . 1 . . . . . 89 SER CB . 53572 1 183 . 1 . 1 89 89 SER N N 15 113.613 0.222 . 1 . . . . . 89 SER N . 53572 1 184 . 1 . 1 90 90 ALA H H 1 7.297 0.024 . 1 . . . . . 90 ALA H . 53572 1 185 . 1 . 1 90 90 ALA HA H 1 4.075 0.018 . 1 . . . . . 90 ALA HA . 53572 1 186 . 1 . 1 90 90 ALA C C 13 179.200 0.056 . 1 . . . . . 90 ALA C . 53572 1 187 . 1 . 1 90 90 ALA CA C 13 55.484 0.124 . 1 . . . . . 90 ALA CA . 53572 1 188 . 1 . 1 90 90 ALA CB C 13 18.273 0.045 . 1 . . . . . 90 ALA CB . 53572 1 189 . 1 . 1 90 90 ALA N N 15 123.014 0.246 . 1 . . . . . 90 ALA N . 53572 1 190 . 1 . 1 91 91 ILE H H 1 8.601 0.014 . 1 . . . . . 91 ILE H . 53572 1 191 . 1 . 1 91 91 ILE HA H 1 3.459 0.014 . 1 . . . . . 91 ILE HA . 53572 1 192 . 1 . 1 91 91 ILE C C 13 179.182 0.062 . 1 . . . . . 91 ILE C . 53572 1 193 . 1 . 1 91 91 ILE CA C 13 65.908 0.133 . 1 . . . . . 91 ILE CA . 53572 1 194 . 1 . 1 91 91 ILE CB C 13 39.212 0.055 . 1 . . . . . 91 ILE CB . 53572 1 195 . 1 . 1 91 91 ILE CG1 C 13 29.641 0.071 . 1 . . . . . 91 ILE CG1 . 53572 1 196 . 1 . 1 91 91 ILE CG2 C 13 17.432 0.059 . 1 . . . . . 91 ILE CG2 . 53572 1 197 . 1 . 1 91 91 ILE CD1 C 13 14.441 0.024 . 1 . . . . . 91 ILE CD1 . 53572 1 198 . 1 . 1 91 91 ILE N N 15 117.370 0.133 . 1 . . . . . 91 ILE N . 53572 1 199 . 1 . 1 92 92 GLU C C 13 179.303 0.077 . 1 . . . . . 92 GLU C . 53572 1 200 . 1 . 1 92 92 GLU CA C 13 59.371 0.133 . 1 . . . . . 92 GLU CA . 53572 1 201 . 1 . 1 92 92 GLU CB C 13 29.084 0.176 . 1 . . . . . 92 GLU CB . 53572 1 202 . 1 . 1 92 92 GLU CG C 13 35.159 0.058 . 1 . . . . . 92 GLU CG . 53572 1 203 . 1 . 1 92 92 GLU CD C 13 183.072 0.147 . 1 . . . . . 92 GLU CD . 53572 1 204 . 1 . 1 92 92 GLU N N 15 117.750 0.265 . 1 . . . . . 92 GLU N . 53572 1 205 . 1 . 1 93 93 MET H H 1 8.629 0.000 . 1 . . . . . 93 MET H . 53572 1 206 . 1 . 1 93 93 MET HA H 1 4.630 0.000 . 1 . . . . . 93 MET HA . 53572 1 207 . 1 . 1 93 93 MET C C 13 178.246 0.085 . 1 . . . . . 93 MET C . 53572 1 208 . 1 . 1 93 93 MET CA C 13 55.537 0.146 . 1 . . . . . 93 MET CA . 53572 1 209 . 1 . 1 93 93 MET CB C 13 29.130 0.142 . 1 . . . . . 93 MET CB . 53572 1 210 . 1 . 1 93 93 MET CG C 13 30.747 0.048 . 1 . . . . . 93 MET CG . 53572 1 211 . 1 . 1 93 93 MET N N 15 114.996 0.289 . 1 . . . . . 93 MET N . 53572 1 212 . 1 . 1 94 94 ALA H H 1 8.938 0.057 . 1 . . . . . 94 ALA H . 53572 1 213 . 1 . 1 94 94 ALA HA H 1 4.078 0.022 . 1 . . . . . 94 ALA HA . 53572 1 214 . 1 . 1 94 94 ALA C C 13 181.410 0.032 . 1 . . . . . 94 ALA C . 53572 1 215 . 1 . 1 94 94 ALA CA C 13 55.416 0.090 . 1 . . . . . 94 ALA CA . 53572 1 216 . 1 . 1 94 94 ALA CB C 13 18.732 0.028 . 1 . . . . . 94 ALA CB . 53572 1 217 . 1 . 1 94 94 ALA N N 15 122.136 0.272 . 1 . . . . . 94 ALA N . 53572 1 218 . 1 . 1 95 95 ASN H H 1 8.242 0.018 . 1 . . . . . 95 ASN H . 53572 1 219 . 1 . 1 95 95 ASN HA H 1 4.695 0.011 . 1 . . . . . 95 ASN HA . 53572 1 220 . 1 . 1 95 95 ASN C C 13 178.556 0.118 . 1 . . . . . 95 ASN C . 53572 1 221 . 1 . 1 95 95 ASN CA C 13 56.121 0.137 . 1 . . . . . 95 ASN CA . 53572 1 222 . 1 . 1 95 95 ASN CB C 13 38.131 0.137 . 1 . . . . . 95 ASN CB . 53572 1 223 . 1 . 1 95 95 ASN N N 15 116.947 0.205 . 1 . . . . . 95 ASN N . 53572 1 224 . 1 . 1 96 96 LEU HA H 1 4.126 0.000 . 1 . . . . . 96 LEU HA . 53572 1 225 . 1 . 1 96 96 LEU C C 13 179.531 0.082 . 1 . . . . . 96 LEU C . 53572 1 226 . 1 . 1 96 96 LEU CA C 13 58.224 0.077 . 1 . . . . . 96 LEU CA . 53572 1 227 . 1 . 1 96 96 LEU CB C 13 40.566 0.105 . 1 . . . . . 96 LEU CB . 53572 1 228 . 1 . 1 96 96 LEU CG C 13 27.379 0.076 . 1 . . . . . 96 LEU CG . 53572 1 229 . 1 . 1 96 96 LEU CD1 C 13 25.117 0.062 . 2 . . . . . 96 LEU CD1 . 53572 1 230 . 1 . 1 96 96 LEU CD2 C 13 23.022 0.066 . 2 . . . . . 96 LEU CD2 . 53572 1 231 . 1 . 1 96 96 LEU N N 15 125.083 0.285 . 1 . . . . . 96 LEU N . 53572 1 232 . 1 . 1 97 97 TYR N N 15 118.215 0.079 . 1 . . . . . 97 TYR N . 53572 1 233 . 1 . 1 98 98 LYS HA H 1 4.075 0.011 . 1 . . . . . 98 LYS HA . 53572 1 234 . 1 . 1 98 98 LYS C C 13 179.685 0.104 . 1 . . . . . 98 LYS C . 53572 1 235 . 1 . 1 98 98 LYS CA C 13 59.948 0.104 . 1 . . . . . 98 LYS CA . 53572 1 236 . 1 . 1 98 98 LYS CB C 13 32.432 0.139 . 1 . . . . . 98 LYS CB . 53572 1 237 . 1 . 1 98 98 LYS CG C 13 25.169 0.093 . 1 . . . . . 98 LYS CG . 53572 1 238 . 1 . 1 98 98 LYS N N 15 116.627 0.134 . 1 . . . . . 98 LYS N . 53572 1 239 . 1 . 1 99 99 SER H H 1 8.057 0.015 . 1 . . . . . 99 SER H . 53572 1 240 . 1 . 1 99 99 SER HA H 1 4.419 0.006 . 1 . . . . . 99 SER HA . 53572 1 241 . 1 . 1 99 99 SER C C 13 176.805 0.042 . 1 . . . . . 99 SER C . 53572 1 242 . 1 . 1 99 99 SER CA C 13 61.646 0.082 . 1 . . . . . 99 SER CA . 53572 1 243 . 1 . 1 99 99 SER CB C 13 63.240 0.132 . 1 . . . . . 99 SER CB . 53572 1 244 . 1 . 1 99 99 SER N N 15 115.379 0.125 . 1 . . . . . 99 SER N . 53572 1 245 . 1 . 1 100 100 LEU H H 1 8.480 0.000 . 1 . . . . . 100 LEU H . 53572 1 246 . 1 . 1 100 100 LEU N N 15 121.628 0.129 . 1 . . . . . 100 LEU N . 53572 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 53572 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'spNC-4 chemical shift assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 'C-terminal fragment of spNC-4' _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 5 '2D hNH' . . . 53572 2 6 '2D hCH' . . . 53572 2 7 '3D hCANH' . . . 53572 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 . . 53572 2 2 $software_2 . . 53572 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 2 2 GLY C C 13 169.823 0.063 . 1 . . . . . 113B GLY C . 53572 2 2 . 2 . 2 2 2 GLY CA C 13 43.068 0.048 . 1 . . . . . 113B GLY CA . 53572 2 3 . 2 . 2 3 3 ILE H H 1 8.017 0.036 . 1 . . . . . 114 ILE H . 53572 2 4 . 2 . 2 3 3 ILE HA H 1 4.582 0.022 . 1 . . . . . 114 ILE HA . 53572 2 5 . 2 . 2 3 3 ILE C C 13 176.041 0.081 . 1 . . . . . 114 ILE C . 53572 2 6 . 2 . 2 3 3 ILE CA C 13 60.831 0.122 . 1 . . . . . 114 ILE CA . 53572 2 7 . 2 . 2 3 3 ILE CB C 13 38.769 0.104 . 1 . . . . . 114 ILE CB . 53572 2 8 . 2 . 2 3 3 ILE CG1 C 13 26.846 0 . 1 . . . . . 114 ILE CG1 . 53572 2 9 . 2 . 2 3 3 ILE CG2 C 13 17.04 0.024 . 1 . . . . . 114 ILE CG2 . 53572 2 10 . 2 . 2 3 3 ILE N N 15 117.235 0.219 . 1 . . . . . 114 ILE N . 53572 2 11 . 2 . 2 4 4 GLU H H 1 8.382 0.003 . 1 . . . . . 115 GLU H . 53572 2 12 . 2 . 2 4 4 GLU HA H 1 4.429 0.027 . 1 . . . . . 115 GLU HA . 53572 2 13 . 2 . 2 4 4 GLU C C 13 174.719 0.069 . 1 . . . . . 115 GLU C . 53572 2 14 . 2 . 2 4 4 GLU CA C 13 55.859 0.133 . 1 . . . . . 115 GLU CA . 53572 2 15 . 2 . 2 4 4 GLU CB C 13 30.952 0.044 . 1 . . . . . 115 GLU CB . 53572 2 16 . 2 . 2 4 4 GLU CD C 13 184.012 0 . 1 . . . . . 115 GLU CD . 53572 2 17 . 2 . 2 4 4 GLU N N 15 125.221 0.169 . 1 . . . . . 115 GLU N . 53572 2 18 . 2 . 2 5 5 ILE H H 1 8.156 0.01 . 1 . . . . . 116 ILE H . 53572 2 19 . 2 . 2 5 5 ILE HA H 1 5.247 0.04 . 1 . . . . . 116 ILE HA . 53572 2 20 . 2 . 2 5 5 ILE C C 13 176.187 0.139 . 1 . . . . . 116 ILE C . 53572 2 21 . 2 . 2 5 5 ILE CA C 13 60.263 0.113 . 1 . . . . . 116 ILE CA . 53572 2 22 . 2 . 2 5 5 ILE CB C 13 40.532 0.088 . 1 . . . . . 116 ILE CB . 53572 2 23 . 2 . 2 5 5 ILE CG1 C 13 27.891 0.103 . 1 . . . . . 116 ILE CG1 . 53572 2 24 . 2 . 2 5 5 ILE CG2 C 13 16.822 0.059 . 1 . . . . . 116 ILE CG2 . 53572 2 25 . 2 . 2 5 5 ILE CD1 C 13 13.528 0.035 . 1 . . . . . 116 ILE CD1 . 53572 2 26 . 2 . 2 5 5 ILE N N 15 123.757 0.116 . 1 . . . . . 116 ILE N . 53572 2 27 . 2 . 2 6 6 TYR H H 1 9.638 0.019 . 1 . . . . . 117 TYR H . 53572 2 28 . 2 . 2 6 6 TYR HA H 1 4.758 0.014 . 1 . . . . . 117 TYR HA . 53572 2 29 . 2 . 2 6 6 TYR HE1 H 1 6.711 0 . 1 . . . . . 117 TYR HE1 . 53572 2 30 . 2 . 2 6 6 TYR HE2 H 1 6.711 0 . 1 . . . . . 117 TYR HE2 . 53572 2 31 . 2 . 2 6 6 TYR C C 13 173.228 0.044 . 1 . . . . . 117 TYR C . 53572 2 32 . 2 . 2 6 6 TYR CA C 13 57.247 0.086 . 1 . . . . . 117 TYR CA . 53572 2 33 . 2 . 2 6 6 TYR CB C 13 40.454 0.041 . 1 . . . . . 117 TYR CB . 53572 2 34 . 2 . 2 6 6 TYR CG C 13 132.584 0.16 . 1 . . . . . 117 TYR CG . 53572 2 35 . 2 . 2 6 6 TYR CE1 C 13 118.103 0.151 . 1 . . . . . 117 TYR CE1 . 53572 2 36 . 2 . 2 6 6 TYR CE2 C 13 118.103 0.151 . 1 . . . . . 117 TYR CE2 . 53572 2 37 . 2 . 2 6 6 TYR CZ C 13 157.332 0 . 1 . . . . . 117 TYR CZ . 53572 2 38 . 2 . 2 6 6 TYR N N 15 127.962 0.255 . 1 . . . . . 117 TYR N . 53572 2 39 . 2 . 2 7 7 GLU CA C 13 55.464 0.147 . 1 . . . . . 118 GLU CA . 53572 2 40 . 2 . 2 7 7 GLU N N 15 122.207 0.189 . 1 . . . . . 118 GLU N . 53572 2 41 . 2 . 2 8 8 GLY C C 13 173.887 0.087 . 1 . . . . . 119 GLY C . 53572 2 42 . 2 . 2 8 8 GLY CA C 13 46.137 0.038 . 1 . . . . . 119 GLY CA . 53572 2 43 . 2 . 2 8 8 GLY N N 15 119.7 0 . 1 . . . . . 119 GLY N . 53572 2 44 . 2 . 2 9 9 LYS H H 1 8.385 0 . 1 . . . . . 120 LYS H . 53572 2 45 . 2 . 2 9 9 LYS HA H 1 4.494 0 . 1 . . . . . 120 LYS HA . 53572 2 46 . 2 . 2 9 9 LYS C C 13 175.664 0.039 . 1 . . . . . 120 LYS C . 53572 2 47 . 2 . 2 9 9 LYS CA C 13 56.098 0.125 . 1 . . . . . 120 LYS CA . 53572 2 48 . 2 . 2 9 9 LYS CB C 13 34.381 0.122 . 1 . . . . . 120 LYS CB . 53572 2 49 . 2 . 2 9 9 LYS N N 15 124.71 0.355 . 1 . . . . . 120 LYS N . 53572 2 50 . 2 . 2 10 10 LEU H H 1 8.384 0.001 . 1 . . . . . 121 LEU H . 53572 2 51 . 2 . 2 10 10 LEU HA H 1 4.517 0.014 . 1 . . . . . 121 LEU HA . 53572 2 52 . 2 . 2 10 10 LEU C C 13 174.75 0.119 . 1 . . . . . 121 LEU C . 53572 2 53 . 2 . 2 10 10 LEU CA C 13 53.137 0.086 . 1 . . . . . 121 LEU CA . 53572 2 54 . 2 . 2 10 10 LEU CB C 13 40.389 0.057 . 1 . . . . . 121 LEU CB . 53572 2 55 . 2 . 2 10 10 LEU CG C 13 26.609 0.04 . 1 . . . . . 121 LEU CG . 53572 2 56 . 2 . 2 10 10 LEU CD1 C 13 23.178 0.019 . 2 . . . . . 121 LEU CD1 . 53572 2 57 . 2 . 2 10 10 LEU CD2 C 13 26.342 0.012 . 2 . . . . . 121 LEU CD2 . 53572 2 58 . 2 . 2 10 10 LEU N N 15 117.512 0.167 . 1 . . . . . 121 LEU N . 53572 2 59 . 2 . 2 11 11 THR H H 1 6.724 0.008 . 1 . . . . . 122 THR H . 53572 2 60 . 2 . 2 11 11 THR HA H 1 4.72 0.007 . 1 . . . . . 122 THR HA . 53572 2 61 . 2 . 2 11 11 THR C C 13 174.721 0.134 . 1 . . . . . 122 THR C . 53572 2 62 . 2 . 2 11 11 THR CA C 13 58.881 0.125 . 1 . . . . . 122 THR CA . 53572 2 63 . 2 . 2 11 11 THR CB C 13 68.709 0.04 . 1 . . . . . 122 THR CB . 53572 2 64 . 2 . 2 11 11 THR CG2 C 13 21.279 0.032 . 1 . . . . . 122 THR CG2 . 53572 2 65 . 2 . 2 11 11 THR N N 15 106.343 0.13 . 1 . . . . . 122 THR N . 53572 2 66 . 2 . 2 12 12 ALA H H 1 8.529 0.003 . 1 . . . . . 123 ALA H . 53572 2 67 . 2 . 2 12 12 ALA HA H 1 4.674 0.031 . 1 . . . . . 123 ALA HA . 53572 2 68 . 2 . 2 12 12 ALA C C 13 175.994 0.098 . 1 . . . . . 123 ALA C . 53572 2 69 . 2 . 2 12 12 ALA CA C 13 50.873 0.123 . 1 . . . . . 123 ALA CA . 53572 2 70 . 2 . 2 12 12 ALA CB C 13 19.818 0.053 . 1 . . . . . 123 ALA CB . 53572 2 71 . 2 . 2 12 12 ALA N N 15 125.568 0.198 . 1 . . . . . 123 ALA N . 53572 2 72 . 2 . 2 13 13 GLU H H 1 8.28 0.046 . 1 . . . . . 124 GLU H . 53572 2 73 . 2 . 2 13 13 GLU HA H 1 4.03 0.007 . 1 . . . . . 124 GLU HA . 53572 2 74 . 2 . 2 13 13 GLU HB2 H 1 1.924 0.017 . 1 . . . . . 124 GLU HB2 . 53572 2 75 . 2 . 2 13 13 GLU C C 13 177.893 0.063 . 1 . . . . . 124 GLU C . 53572 2 76 . 2 . 2 13 13 GLU CA C 13 58.981 0.103 . 1 . . . . . 124 GLU CA . 53572 2 77 . 2 . 2 13 13 GLU CB C 13 29.328 0.11 . 1 . . . . . 124 GLU CB . 53572 2 78 . 2 . 2 13 13 GLU CG C 13 36.148 0.029 . 1 . . . . . 124 GLU CG . 53572 2 79 . 2 . 2 13 13 GLU CD C 13 183.716 0.096 . 1 . . . . . 124 GLU CD . 53572 2 80 . 2 . 2 13 13 GLU N N 15 120.814 0.116 . 1 . . . . . 124 GLU N . 53572 2 81 . 2 . 2 14 14 GLY H H 1 9.136 0.023 . 1 . . . . . 125 GLY H . 53572 2 82 . 2 . 2 14 14 GLY HA2 H 1 4.207 0.014 . 2 . . . . . 125 GLY HA2 . 53572 2 83 . 2 . 2 14 14 GLY HA3 H 1 3.699 0.004 . 2 . . . . . 125 GLY HA3 . 53572 2 84 . 2 . 2 14 14 GLY C C 13 174.288 0.064 . 1 . . . . . 125 GLY C . 53572 2 85 . 2 . 2 14 14 GLY CA C 13 45.388 0.118 . 1 . . . . . 125 GLY CA . 53572 2 86 . 2 . 2 14 14 GLY N N 15 115.703 0.101 . 1 . . . . . 125 GLY N . 53572 2 87 . 2 . 2 15 15 LEU H H 1 7.857 0.008 . 1 . . . . . 126 LEU H . 53572 2 88 . 2 . 2 15 15 LEU HA H 1 4.486 0.014 . 1 . . . . . 126 LEU HA . 53572 2 89 . 2 . 2 15 15 LEU HD11 H 1 0.516 0 . 1 . . . . . 126 LEU HD11 . 53572 2 90 . 2 . 2 15 15 LEU HD12 H 1 0.516 0 . 1 . . . . . 126 LEU HD12 . 53572 2 91 . 2 . 2 15 15 LEU HD13 H 1 0.516 0 . 1 . . . . . 126 LEU HD13 . 53572 2 92 . 2 . 2 15 15 LEU C C 13 175.922 0.056 . 1 . . . . . 126 LEU C . 53572 2 93 . 2 . 2 15 15 LEU CA C 13 54.093 0.039 . 1 . . . . . 126 LEU CA . 53572 2 94 . 2 . 2 15 15 LEU CB C 13 44.419 0.054 . 1 . . . . . 126 LEU CB . 53572 2 95 . 2 . 2 15 15 LEU CG C 13 26.958 0.056 . 1 . . . . . 126 LEU CG . 53572 2 96 . 2 . 2 15 15 LEU CD1 C 13 22.844 0.037 . 1 . . . . . 126 LEU CD1 . 53572 2 97 . 2 . 2 15 15 LEU N N 15 120.58 0.084 . 1 . . . . . 126 LEU N . 53572 2 98 . 2 . 2 16 16 ARG H H 1 9.247 0.021 . 1 . . . . . 127 ARG H . 53572 2 99 . 2 . 2 16 16 ARG HA H 1 5.158 0.02 . 1 . . . . . 127 ARG HA . 53572 2 100 . 2 . 2 16 16 ARG C C 13 176.482 0.047 . 1 . . . . . 127 ARG C . 53572 2 101 . 2 . 2 16 16 ARG CA C 13 54.961 0.088 . 1 . . . . . 127 ARG CA . 53572 2 102 . 2 . 2 16 16 ARG CB C 13 31.344 0.071 . 1 . . . . . 127 ARG CB . 53572 2 103 . 2 . 2 16 16 ARG CG C 13 27.017 0.094 . 1 . . . . . 127 ARG CG . 53572 2 104 . 2 . 2 16 16 ARG CD C 13 42.603 0.05 . 1 . . . . . 127 ARG CD . 53572 2 105 . 2 . 2 16 16 ARG CZ C 13 159.339 0 . 1 . . . . . 127 ARG CZ . 53572 2 106 . 2 . 2 16 16 ARG N N 15 120.847 0.128 . 1 . . . . . 127 ARG N . 53572 2 107 . 2 . 2 17 17 PHE H H 1 8.517 0.022 . 1 . . . . . 128 PHE H . 53572 2 108 . 2 . 2 17 17 PHE HA H 1 5.198 0.018 . 1 . . . . . 128 PHE HA . 53572 2 109 . 2 . 2 17 17 PHE C C 13 174.762 0.071 . 1 . . . . . 128 PHE C . 53572 2 110 . 2 . 2 17 17 PHE CA C 13 56.939 0.09 . 1 . . . . . 128 PHE CA . 53572 2 111 . 2 . 2 17 17 PHE CB C 13 44.127 0.076 . 1 . . . . . 128 PHE CB . 53572 2 112 . 2 . 2 17 17 PHE CG C 13 138.947 0.031 . 1 . . . . . 128 PHE CG . 53572 2 113 . 2 . 2 17 17 PHE CD1 C 13 130.828 0 . 1 . . . . . 128 PHE CD1 . 53572 2 114 . 2 . 2 17 17 PHE CD2 C 13 130.828 0 . 1 . . . . . 128 PHE CD2 . 53572 2 115 . 2 . 2 17 17 PHE N N 15 119.423 0.253 . 1 . . . . . 128 PHE N . 53572 2 116 . 2 . 2 18 18 GLY H H 1 9.171 0.03 . 1 . . . . . 129 GLY H . 53572 2 117 . 2 . 2 18 18 GLY HA2 H 1 5.395 0.007 . 2 . . . . . 129 GLY HA2 . 53572 2 118 . 2 . 2 18 18 GLY HA3 H 1 3.222 0.009 . 2 . . . . . 129 GLY HA3 . 53572 2 119 . 2 . 2 18 18 GLY C C 13 171.029 0.063 . 1 . . . . . 129 GLY C . 53572 2 120 . 2 . 2 18 18 GLY CA C 13 44.504 0.078 . 1 . . . . . 129 GLY CA . 53572 2 121 . 2 . 2 18 18 GLY N N 15 109.159 0.146 . 1 . . . . . 129 GLY N . 53572 2 122 . 2 . 2 19 19 ILE H H 1 9.618 0.003 . 1 . . . . . 130 ILE H . 53572 2 123 . 2 . 2 19 19 ILE HA H 1 5.44 0.033 . 1 . . . . . 130 ILE HA . 53572 2 124 . 2 . 2 19 19 ILE C C 13 174.55 0.04 . 1 . . . . . 130 ILE C . 53572 2 125 . 2 . 2 19 19 ILE CA C 13 59.132 0.095 . 1 . . . . . 130 ILE CA . 53572 2 126 . 2 . 2 19 19 ILE CB C 13 40.718 0.046 . 1 . . . . . 130 ILE CB . 53572 2 127 . 2 . 2 19 19 ILE CG1 C 13 27.282 0.038 . 1 . . . . . 130 ILE CG1 . 53572 2 128 . 2 . 2 19 19 ILE CG2 C 13 17.329 0.029 . 1 . . . . . 130 ILE CG2 . 53572 2 129 . 2 . 2 19 19 ILE CD1 C 13 14.363 0.03 . 1 . . . . . 130 ILE CD1 . 53572 2 130 . 2 . 2 19 19 ILE N N 15 126.035 0.083 . 1 . . . . . 130 ILE N . 53572 2 131 . 2 . 2 20 20 VAL H H 1 8.987 0.041 . 1 . . . . . 131 VAL H . 53572 2 132 . 2 . 2 20 20 VAL HA H 1 5.137 0.014 . 1 . . . . . 131 VAL HA . 53572 2 133 . 2 . 2 20 20 VAL HB H 1 1.767 0.003 . 1 . . . . . 131 VAL HB . 53572 2 134 . 2 . 2 20 20 VAL C C 13 173.676 0.054 . 1 . . . . . 131 VAL C . 53572 2 135 . 2 . 2 20 20 VAL CA C 13 59.914 0.113 . 1 . . . . . 131 VAL CA . 53572 2 136 . 2 . 2 20 20 VAL CB C 13 33.307 0.101 . 1 . . . . . 131 VAL CB . 53572 2 137 . 2 . 2 20 20 VAL CG1 C 13 21.068 0.08 . 2 . . . . . 131 VAL CG1 . 53572 2 138 . 2 . 2 20 20 VAL CG2 C 13 22.917 0.096 . 2 . . . . . 131 VAL CG2 . 53572 2 139 . 2 . 2 20 20 VAL N N 15 126.169 0.151 . 1 . . . . . 131 VAL N . 53572 2 140 . 2 . 2 21 21 ALA H H 1 8.993 0.015 . 1 . . . . . 132 ALA H . 53572 2 141 . 2 . 2 21 21 ALA HA H 1 5.405 0.031 . 1 . . . . . 132 ALA HA . 53572 2 142 . 2 . 2 21 21 ALA C C 13 176.245 0.091 . 1 . . . . . 132 ALA C . 53572 2 143 . 2 . 2 21 21 ALA CA C 13 49.9 0.068 . 1 . . . . . 132 ALA CA . 53572 2 144 . 2 . 2 21 21 ALA CB C 13 22.847 0.048 . 1 . . . . . 132 ALA CB . 53572 2 145 . 2 . 2 21 21 ALA N N 15 127.799 0.112 . 1 . . . . . 132 ALA N . 53572 2 146 . 2 . 2 22 22 SER CA C 13 56.021 0.031 . 1 . . . . . 133 SER CA . 53572 2 147 . 2 . 2 22 22 SER CB C 13 62.944 0.003 . 1 . . . . . 133 SER CB . 53572 2 148 . 2 . 2 22 22 SER N N 15 115.514 0.205 . 1 . . . . . 133 SER N . 53572 2 149 . 2 . 2 30 30 ASP HA H 1 4.324 0.002 . 1 . . . . . 141 ASP HA . 53572 2 150 . 2 . 2 30 30 ASP C C 13 178.976 0.072 . 1 . . . . . 141 ASP C . 53572 2 151 . 2 . 2 30 30 ASP CA C 13 57.513 0.088 . 1 . . . . . 141 ASP CA . 53572 2 152 . 2 . 2 30 30 ASP CB C 13 39.568 0.112 . 1 . . . . . 141 ASP CB . 53572 2 153 . 2 . 2 30 30 ASP CG C 13 180.38 0 . 1 . . . . . 141 ASP CG . 53572 2 154 . 2 . 2 30 30 ASP N N 15 120.639 0.127 . 1 . . . . . 141 ASP N . 53572 2 155 . 2 . 2 31 31 ARG H H 1 7.382 0.002 . 1 . . . . . 142 ARG H . 53572 2 156 . 2 . 2 31 31 ARG HA H 1 4.183 0 . 1 . . . . . 142 ARG HA . 53572 2 157 . 2 . 2 31 31 ARG C C 13 180.258 0.05 . 1 . . . . . 142 ARG C . 53572 2 158 . 2 . 2 31 31 ARG CA C 13 57.986 0.123 . 1 . . . . . 142 ARG CA . 53572 2 159 . 2 . 2 31 31 ARG CB C 13 30.588 0.031 . 1 . . . . . 142 ARG CB . 53572 2 160 . 2 . 2 31 31 ARG CG C 13 26.777 0 . 1 . . . . . 142 ARG CG . 53572 2 161 . 2 . 2 31 31 ARG N N 15 116.299 0.247 . 1 . . . . . 142 ARG N . 53572 2 162 . 2 . 2 32 32 LEU H H 1 7.213 0 . 1 . . . . . 143 LEU H . 53572 2 163 . 2 . 2 32 32 LEU HA H 1 3.862 0.008 . 1 . . . . . 143 LEU HA . 53572 2 164 . 2 . 2 32 32 LEU C C 13 178.283 0.084 . 1 . . . . . 143 LEU C . 53572 2 165 . 2 . 2 32 32 LEU CA C 13 59.094 0.168 . 1 . . . . . 143 LEU CA . 53572 2 166 . 2 . 2 32 32 LEU CB C 13 38.987 0.096 . 1 . . . . . 143 LEU CB . 53572 2 167 . 2 . 2 32 32 LEU CG C 13 26.232 0 . 1 . . . . . 143 LEU CG . 53572 2 168 . 2 . 2 32 32 LEU N N 15 121.86 0.297 . 1 . . . . . 143 LEU N . 53572 2 169 . 2 . 2 33 33 VAL H H 1 7.631 0.007 . 1 . . . . . 144 VAL H . 53572 2 170 . 2 . 2 33 33 VAL HA H 1 3.322 0.004 . 1 . . . . . 144 VAL HA . 53572 2 171 . 2 . 2 33 33 VAL HB H 1 2.21 0.032 . 1 . . . . . 144 VAL HB . 53572 2 172 . 2 . 2 33 33 VAL C C 13 177.368 0.103 . 1 . . . . . 144 VAL C . 53572 2 173 . 2 . 2 33 33 VAL CA C 13 67.326 0.082 . 1 . . . . . 144 VAL CA . 53572 2 174 . 2 . 2 33 33 VAL CB C 13 31.723 0.026 . 1 . . . . . 144 VAL CB . 53572 2 175 . 2 . 2 33 33 VAL CG1 C 13 23.821 0.049 . 2 . . . . . 144 VAL CG1 . 53572 2 176 . 2 . 2 33 33 VAL CG2 C 13 22.496 0.062 . 2 . . . . . 144 VAL CG2 . 53572 2 177 . 2 . 2 33 33 VAL N N 15 118.449 0.163 . 1 . . . . . 144 VAL N . 53572 2 178 . 2 . 2 34 34 GLU H H 1 8.197 0.008 . 1 . . . . . 145 GLU H . 53572 2 179 . 2 . 2 34 34 GLU HA H 1 3.886 0.004 . 1 . . . . . 145 GLU HA . 53572 2 180 . 2 . 2 34 34 GLU HB2 H 1 2.257 0 . 1 . . . . . 145 GLU HB2 . 53572 2 181 . 2 . 2 34 34 GLU C C 13 179.304 0.12 . 1 . . . . . 145 GLU C . 53572 2 182 . 2 . 2 34 34 GLU CA C 13 59.568 0.109 . 1 . . . . . 145 GLU CA . 53572 2 183 . 2 . 2 34 34 GLU CB C 13 29.677 0.077 . 1 . . . . . 145 GLU CB . 53572 2 184 . 2 . 2 34 34 GLU CG C 13 36.734 0.055 . 1 . . . . . 145 GLU CG . 53572 2 185 . 2 . 2 34 34 GLU CD C 13 183.431 0.105 . 1 . . . . . 145 GLU CD . 53572 2 186 . 2 . 2 34 34 GLU N N 15 117.473 0.157 . 1 . . . . . 145 GLU N . 53572 2 187 . 2 . 2 35 35 GLY H H 1 7.979 0.029 . 1 . . . . . 146 GLY H . 53572 2 188 . 2 . 2 35 35 GLY HA2 H 1 4.294 0.014 . 2 . . . . . 146 GLY HA2 . 53572 2 189 . 2 . 2 35 35 GLY HA3 H 1 4.178 0.017 . 2 . . . . . 146 GLY HA3 . 53572 2 190 . 2 . 2 35 35 GLY C C 13 175.171 0.119 . 1 . . . . . 146 GLY C . 53572 2 191 . 2 . 2 35 35 GLY CA C 13 47.133 0.095 . 1 . . . . . 146 GLY CA . 53572 2 192 . 2 . 2 35 35 GLY N N 15 106.834 0.1 . 1 . . . . . 146 GLY N . 53572 2 193 . 2 . 2 36 36 ALA H H 1 8.092 0.027 . 1 . . . . . 147 ALA H . 53572 2 194 . 2 . 2 36 36 ALA HA H 1 4.007 0 . 1 . . . . . 147 ALA HA . 53572 2 195 . 2 . 2 36 36 ALA C C 13 179.051 0.059 . 1 . . . . . 147 ALA C . 53572 2 196 . 2 . 2 36 36 ALA CA C 13 54.859 0.101 . 1 . . . . . 147 ALA CA . 53572 2 197 . 2 . 2 36 36 ALA CB C 13 17.988 0.118 . 1 . . . . . 147 ALA CB . 53572 2 198 . 2 . 2 36 36 ALA N N 15 123.356 0.123 . 1 . . . . . 147 ALA N . 53572 2 199 . 2 . 2 37 37 ILE H H 1 8.459 0.025 . 1 . . . . . 148 ILE H . 53572 2 200 . 2 . 2 37 37 ILE HA H 1 3.3 0.022 . 1 . . . . . 148 ILE HA . 53572 2 201 . 2 . 2 37 37 ILE HB H 1 1.651 0.016 . 1 . . . . . 148 ILE HB . 53572 2 202 . 2 . 2 37 37 ILE C C 13 177.135 0.055 . 1 . . . . . 148 ILE C . 53572 2 203 . 2 . 2 37 37 ILE CA C 13 66.263 0.095 . 1 . . . . . 148 ILE CA . 53572 2 204 . 2 . 2 37 37 ILE CB C 13 38.403 0.062 . 1 . . . . . 148 ILE CB . 53572 2 205 . 2 . 2 37 37 ILE CG1 C 13 29.899 0.056 . 1 . . . . . 148 ILE CG1 . 53572 2 206 . 2 . 2 37 37 ILE CG2 C 13 16.462 0.035 . 1 . . . . . 148 ILE CG2 . 53572 2 207 . 2 . 2 37 37 ILE CD1 C 13 15.218 0.035 . 1 . . . . . 148 ILE CD1 . 53572 2 208 . 2 . 2 37 37 ILE N N 15 118.004 0.18 . 1 . . . . . 148 ILE N . 53572 2 209 . 2 . 2 38 38 ASP H H 1 8.291 0.024 . 1 . . . . . 149 ASP H . 53572 2 210 . 2 . 2 38 38 ASP HA H 1 4.367 0.001 . 1 . . . . . 149 ASP HA . 53572 2 211 . 2 . 2 38 38 ASP C C 13 177.269 0.062 . 1 . . . . . 149 ASP C . 53572 2 212 . 2 . 2 38 38 ASP CA C 13 57.182 0.114 . 1 . . . . . 149 ASP CA . 53572 2 213 . 2 . 2 38 38 ASP CB C 13 41.504 0.052 . 1 . . . . . 149 ASP CB . 53572 2 214 . 2 . 2 38 38 ASP CG C 13 178.666 0.033 . 1 . . . . . 149 ASP CG . 53572 2 215 . 2 . 2 38 38 ASP N N 15 118.006 0.109 . 1 . . . . . 149 ASP N . 53572 2 216 . 2 . 2 39 39 CYS H H 1 7.886 0.014 . 1 . . . . . 150 CYS H . 53572 2 217 . 2 . 2 39 39 CYS HA H 1 2.634 0.04 . 1 . . . . . 150 CYS HA . 53572 2 218 . 2 . 2 39 39 CYS C C 13 178.833 0.042 . 1 . . . . . 150 CYS C . 53572 2 219 . 2 . 2 39 39 CYS CA C 13 61.816 0.112 . 1 . . . . . 150 CYS CA . 53572 2 220 . 2 . 2 39 39 CYS CB C 13 27.023 0.051 . 1 . . . . . 150 CYS CB . 53572 2 221 . 2 . 2 39 39 CYS N N 15 117.519 0.149 . 1 . . . . . 150 CYS N . 53572 2 222 . 2 . 2 40 40 ILE H H 1 8.093 0.04 . 1 . . . . . 151 ILE H . 53572 2 223 . 2 . 2 40 40 ILE HA H 1 3.039 0.022 . 1 . . . . . 151 ILE HA . 53572 2 224 . 2 . 2 40 40 ILE HD11 H 1 -0.017 0 . 1 . . . . . 151 ILE HD11 . 53572 2 225 . 2 . 2 40 40 ILE HD12 H 1 -0.017 0 . 1 . . . . . 151 ILE HD12 . 53572 2 226 . 2 . 2 40 40 ILE HD13 H 1 -0.017 0 . 1 . . . . . 151 ILE HD13 . 53572 2 227 . 2 . 2 40 40 ILE C C 13 178.504 0.093 . 1 . . . . . 151 ILE C . 53572 2 228 . 2 . 2 40 40 ILE CA C 13 66.785 0.106 . 1 . . . . . 151 ILE CA . 53572 2 229 . 2 . 2 40 40 ILE CB C 13 38.112 0.048 . 1 . . . . . 151 ILE CB . 53572 2 230 . 2 . 2 40 40 ILE CG1 C 13 29.351 0.088 . 1 . . . . . 151 ILE CG1 . 53572 2 231 . 2 . 2 40 40 ILE CG2 C 13 19.248 0.134 . 1 . . . . . 151 ILE CG2 . 53572 2 232 . 2 . 2 40 40 ILE CD1 C 13 13.199 0.038 . 1 . . . . . 151 ILE CD1 . 53572 2 233 . 2 . 2 40 40 ILE N N 15 121.535 0.182 . 1 . . . . . 151 ILE N . 53572 2 234 . 2 . 2 41 41 VAL H H 1 8.554 0.042 . 1 . . . . . 152 VAL H . 53572 2 235 . 2 . 2 41 41 VAL HA H 1 4.049 0.013 . 1 . . . . . 152 VAL HA . 53572 2 236 . 2 . 2 41 41 VAL C C 13 181.931 0.059 . 1 . . . . . 152 VAL C . 53572 2 237 . 2 . 2 41 41 VAL CA C 13 65.472 0.082 . 1 . . . . . 152 VAL CA . 53572 2 238 . 2 . 2 41 41 VAL CB C 13 31.659 0.08 . 1 . . . . . 152 VAL CB . 53572 2 239 . 2 . 2 41 41 VAL CG1 C 13 21.016 0.021 . 2 . . . . . 152 VAL CG1 . 53572 2 240 . 2 . 2 41 41 VAL CG2 C 13 21.382 0.016 . 2 . . . . . 152 VAL CG2 . 53572 2 241 . 2 . 2 41 41 VAL N N 15 120.037 0.172 . 1 . . . . . 152 VAL N . 53572 2 242 . 2 . 2 42 42 ARG H H 1 9.11 0.027 . 1 . . . . . 153 ARG H . 53572 2 243 . 2 . 2 42 42 ARG HA H 1 4.215 0 . 1 . . . . . 153 ARG HA . 53572 2 244 . 2 . 2 42 42 ARG C C 13 176.758 0.091 . 1 . . . . . 153 ARG C . 53572 2 245 . 2 . 2 42 42 ARG CA C 13 60.108 0.099 . 1 . . . . . 153 ARG CA . 53572 2 246 . 2 . 2 42 42 ARG CB C 13 28.543 0.154 . 1 . . . . . 153 ARG CB . 53572 2 247 . 2 . 2 42 42 ARG N N 15 120.268 0.142 . 1 . . . . . 153 ARG N . 53572 2 248 . 2 . 2 43 43 HIS H H 1 7.493 0.022 . 1 . . . . . 154 HIS H . 53572 2 249 . 2 . 2 43 43 HIS HA H 1 4.617 0.017 . 1 . . . . . 154 HIS HA . 53572 2 250 . 2 . 2 43 43 HIS C C 13 174.343 0.06 . 1 . . . . . 154 HIS C . 53572 2 251 . 2 . 2 43 43 HIS CA C 13 58.126 0.086 . 1 . . . . . 154 HIS CA . 53572 2 252 . 2 . 2 43 43 HIS CB C 13 27.26 0.103 . 1 . . . . . 154 HIS CB . 53572 2 253 . 2 . 2 43 43 HIS CG C 13 131.916 0.066 . 1 . . . . . 154 HIS CG . 53572 2 254 . 2 . 2 43 43 HIS CD2 C 13 123.854 0.068 . 1 . . . . . 154 HIS CD2 . 53572 2 255 . 2 . 2 43 43 HIS N N 15 113.718 0.186 . 1 . . . . . 154 HIS N . 53572 2 256 . 2 . 2 44 44 GLY H H 1 8.027 0.022 . 1 . . . . . 155 GLY H . 53572 2 257 . 2 . 2 44 44 GLY HA2 H 1 4.524 0.006 . 2 . . . . . 155 GLY HA2 . 53572 2 258 . 2 . 2 44 44 GLY HA3 H 1 3.806 0.002 . 2 . . . . . 155 GLY HA3 . 53572 2 259 . 2 . 2 44 44 GLY C C 13 174.675 0.07 . 1 . . . . . 155 GLY C . 53572 2 260 . 2 . 2 44 44 GLY CA C 13 45.643 0.039 . 1 . . . . . 155 GLY CA . 53572 2 261 . 2 . 2 44 44 GLY N N 15 108.005 0.102 . 1 . . . . . 155 GLY N . 53572 2 262 . 2 . 2 45 45 GLY H H 1 8.614 0.015 . 1 . . . . . 156 GLY H . 53572 2 263 . 2 . 2 45 45 GLY HA2 H 1 4.28 0.019 . 2 . . . . . 156 GLY HA2 . 53572 2 264 . 2 . 2 45 45 GLY HA3 H 1 3.389 0.011 . 2 . . . . . 156 GLY HA3 . 53572 2 265 . 2 . 2 45 45 GLY C C 13 172.159 0.079 . 1 . . . . . 156 GLY C . 53572 2 266 . 2 . 2 45 45 GLY CA C 13 44.426 0.086 . 1 . . . . . 156 GLY CA . 53572 2 267 . 2 . 2 45 45 GLY N N 15 109.669 0.275 . 1 . . . . . 156 GLY N . 53572 2 268 . 2 . 2 46 46 ARG H H 1 8.491 0.008 . 1 . . . . . 157 ARG H . 53572 2 269 . 2 . 2 46 46 ARG HA H 1 4.758 0.012 . 1 . . . . . 157 ARG HA . 53572 2 270 . 2 . 2 46 46 ARG HD2 H 1 3.242 0.008 . 1 . . . . . 157 ARG HD2 . 53572 2 271 . 2 . 2 46 46 ARG C C 13 178.595 0.107 . 1 . . . . . 157 ARG C . 53572 2 272 . 2 . 2 46 46 ARG CA C 13 54.874 0.081 . 1 . . . . . 157 ARG CA . 53572 2 273 . 2 . 2 46 46 ARG CB C 13 31.67 0.179 . 1 . . . . . 157 ARG CB . 53572 2 274 . 2 . 2 46 46 ARG CG C 13 27.14 0.05 . 1 . . . . . 157 ARG CG . 53572 2 275 . 2 . 2 46 46 ARG CD C 13 43.62 0.046 . 1 . . . . . 157 ARG CD . 53572 2 276 . 2 . 2 46 46 ARG CZ C 13 159.299 0 . 1 . . . . . 157 ARG CZ . 53572 2 277 . 2 . 2 46 46 ARG N N 15 118.62 0.344 . 1 . . . . . 157 ARG N . 53572 2 278 . 2 . 2 47 47 GLY H H 1 9.209 0.022 . 1 . . . . . 158 GLY H . 53572 2 279 . 2 . 2 47 47 GLY HA2 H 1 3.868 0.009 . 2 . . . . . 158 GLY HA2 . 53572 2 280 . 2 . 2 47 47 GLY HA3 H 1 3.489 0.004 . 2 . . . . . 158 GLY HA3 . 53572 2 281 . 2 . 2 47 47 GLY C C 13 174.791 0.058 . 1 . . . . . 158 GLY C . 53572 2 282 . 2 . 2 47 47 GLY CA C 13 47.426 0.059 . 1 . . . . . 158 GLY CA . 53572 2 283 . 2 . 2 47 47 GLY N N 15 113.148 0.182 . 1 . . . . . 158 GLY N . 53572 2 284 . 2 . 2 48 48 GLU H H 1 8.783 0.015 . 1 . . . . . 159 GLU H . 53572 2 285 . 2 . 2 48 48 GLU HA H 1 4.296 0.004 . 1 . . . . . 159 GLU HA . 53572 2 286 . 2 . 2 48 48 GLU HB2 H 1 2.017 0.02 . 1 . . . . . 159 GLU HB2 . 53572 2 287 . 2 . 2 48 48 GLU C C 13 176.706 0.058 . 1 . . . . . 159 GLU C . 53572 2 288 . 2 . 2 48 48 GLU CA C 13 58.664 0.056 . 1 . . . . . 159 GLU CA . 53572 2 289 . 2 . 2 48 48 GLU CB C 13 28.654 0.08 . 1 . . . . . 159 GLU CB . 53572 2 290 . 2 . 2 48 48 GLU CG C 13 37.043 0.163 . 1 . . . . . 159 GLU CG . 53572 2 291 . 2 . 2 48 48 GLU CD C 13 184.789 0.017 . 1 . . . . . 159 GLU CD . 53572 2 292 . 2 . 2 48 48 GLU N N 15 115.399 0.145 . 1 . . . . . 159 GLU N . 53572 2 293 . 2 . 2 49 49 ASP H H 1 7.64 0.011 . 1 . . . . . 160 ASP H . 53572 2 294 . 2 . 2 49 49 ASP HA H 1 4.972 0.009 . 1 . . . . . 160 ASP HA . 53572 2 295 . 2 . 2 49 49 ASP C C 13 174.499 0.057 . 1 . . . . . 160 ASP C . 53572 2 296 . 2 . 2 49 49 ASP CA C 13 54.303 0.068 . 1 . . . . . 160 ASP CA . 53572 2 297 . 2 . 2 49 49 ASP CB C 13 41.89 0.071 . 1 . . . . . 160 ASP CB . 53572 2 298 . 2 . 2 49 49 ASP CG C 13 180.583 0.055 . 1 . . . . . 160 ASP CG . 53572 2 299 . 2 . 2 49 49 ASP N N 15 118.539 0.097 . 1 . . . . . 160 ASP N . 53572 2 300 . 2 . 2 50 50 ILE H H 1 8.011 0.011 . 1 . . . . . 161 ILE H . 53572 2 301 . 2 . 2 50 50 ILE HA H 1 4.886 0.021 . 1 . . . . . 161 ILE HA . 53572 2 302 . 2 . 2 50 50 ILE C C 13 174.25 0.068 . 1 . . . . . 161 ILE C . 53572 2 303 . 2 . 2 50 50 ILE CA C 13 61.356 0.087 . 1 . . . . . 161 ILE CA . 53572 2 304 . 2 . 2 50 50 ILE CB C 13 39.435 0.075 . 1 . . . . . 161 ILE CB . 53572 2 305 . 2 . 2 50 50 ILE CG1 C 13 27.489 0.048 . 1 . . . . . 161 ILE CG1 . 53572 2 306 . 2 . 2 50 50 ILE CG2 C 13 17.086 0.036 . 1 . . . . . 161 ILE CG2 . 53572 2 307 . 2 . 2 50 50 ILE CD1 C 13 15.466 0.054 . 1 . . . . . 161 ILE CD1 . 53572 2 308 . 2 . 2 50 50 ILE N N 15 122.886 0.159 . 1 . . . . . 161 ILE N . 53572 2 309 . 2 . 2 51 51 THR H H 1 8.905 0.01 . 1 . . . . . 162 THR H . 53572 2 310 . 2 . 2 51 51 THR HA H 1 5.024 0.013 . 1 . . . . . 162 THR HA . 53572 2 311 . 2 . 2 51 51 THR HB H 1 3.939 0.035 . 1 . . . . . 162 THR HB . 53572 2 312 . 2 . 2 51 51 THR HG21 H 1 1.188 0 . 1 . . . . . 162 THR HG21 . 53572 2 313 . 2 . 2 51 51 THR HG22 H 1 1.188 0 . 1 . . . . . 162 THR HG22 . 53572 2 314 . 2 . 2 51 51 THR HG23 H 1 1.188 0 . 1 . . . . . 162 THR HG23 . 53572 2 315 . 2 . 2 51 51 THR C C 13 172.239 0.05 . 1 . . . . . 162 THR C . 53572 2 316 . 2 . 2 51 51 THR CA C 13 61.84 0.07 . 1 . . . . . 162 THR CA . 53572 2 317 . 2 . 2 51 51 THR CB C 13 70.835 0.078 . 1 . . . . . 162 THR CB . 53572 2 318 . 2 . 2 51 51 THR CG2 C 13 22.015 0.041 . 1 . . . . . 162 THR CG2 . 53572 2 319 . 2 . 2 51 51 THR N N 15 124.126 0.122 . 1 . . . . . 162 THR N . 53572 2 320 . 2 . 2 52 52 LEU H H 1 9.477 0.012 . 1 . . . . . 163 LEU H . 53572 2 321 . 2 . 2 52 52 LEU HA H 1 5.36 0.004 . 1 . . . . . 163 LEU HA . 53572 2 322 . 2 . 2 52 52 LEU C C 13 173.649 0.064 . 1 . . . . . 163 LEU C . 53572 2 323 . 2 . 2 52 52 LEU CA C 13 53.04 0.092 . 1 . . . . . 163 LEU CA . 53572 2 324 . 2 . 2 52 52 LEU CB C 13 45.383 0.102 . 1 . . . . . 163 LEU CB . 53572 2 325 . 2 . 2 52 52 LEU CG C 13 28.162 0.04 . 1 . . . . . 163 LEU CG . 53572 2 326 . 2 . 2 52 52 LEU CD1 C 13 26.51 0.055 . 2 . . . . . 163 LEU CD1 . 53572 2 327 . 2 . 2 52 52 LEU CD2 C 13 24.432 0.024 . 2 . . . . . 163 LEU CD2 . 53572 2 328 . 2 . 2 52 52 LEU N N 15 130.279 0.141 . 1 . . . . . 163 LEU N . 53572 2 329 . 2 . 2 53 53 VAL H H 1 9.707 0.024 . 1 . . . . . 164 VAL H . 53572 2 330 . 2 . 2 53 53 VAL HA H 1 5.106 0.016 . 1 . . . . . 164 VAL HA . 53572 2 331 . 2 . 2 53 53 VAL HB H 1 1.974 0.012 . 1 . . . . . 164 VAL HB . 53572 2 332 . 2 . 2 53 53 VAL C C 13 174.799 0.104 . 1 . . . . . 164 VAL C . 53572 2 333 . 2 . 2 53 53 VAL CA C 13 60.381 0.104 . 1 . . . . . 164 VAL CA . 53572 2 334 . 2 . 2 53 53 VAL CB C 13 34.235 0.103 . 1 . . . . . 164 VAL CB . 53572 2 335 . 2 . 2 53 53 VAL CG1 C 13 23.283 0.084 . 2 . . . . . 164 VAL CG1 . 53572 2 336 . 2 . 2 53 53 VAL CG2 C 13 22.515 0.07 . 2 . . . . . 164 VAL CG2 . 53572 2 337 . 2 . 2 53 53 VAL N N 15 127.112 0.215 . 1 . . . . . 164 VAL N . 53572 2 338 . 2 . 2 54 54 ARG H H 1 8.168 0 . 1 . . . . . 165 ARG H . 53572 2 339 . 2 . 2 54 54 ARG HA H 1 5.55 0.028 . 1 . . . . . 165 ARG HA . 53572 2 340 . 2 . 2 54 54 ARG C C 13 174.952 0.126 . 1 . . . . . 165 ARG C . 53572 2 341 . 2 . 2 54 54 ARG CA C 13 54.286 0.079 . 1 . . . . . 165 ARG CA . 53572 2 342 . 2 . 2 54 54 ARG CB C 13 32.665 0.104 . 1 . . . . . 165 ARG CB . 53572 2 343 . 2 . 2 54 54 ARG N N 15 125.097 0.27 . 1 . . . . . 165 ARG N . 53572 2 344 . 2 . 2 55 55 VAL H H 1 7.917 0 . 1 . . . . . 166 VAL H . 53572 2 345 . 2 . 2 55 55 VAL C C 13 174.495 0.07 . 1 . . . . . 166 VAL C . 53572 2 346 . 2 . 2 55 55 VAL CA C 13 57.193 0.1 . 1 . . . . . 166 VAL CA . 53572 2 347 . 2 . 2 55 55 VAL CB C 13 33.081 0.115 . 1 . . . . . 166 VAL CB . 53572 2 348 . 2 . 2 55 55 VAL CG1 C 13 22.392 0.055 . 2 . . . . . 166 VAL CG1 . 53572 2 349 . 2 . 2 55 55 VAL CG2 C 13 18.077 0.032 . 2 . . . . . 166 VAL CG2 . 53572 2 350 . 2 . 2 55 55 VAL N N 15 111.315 0.33 . 1 . . . . . 166 VAL N . 53572 2 351 . 2 . 2 56 56 PRO CA C 13 65.537 0.035 . 1 . . . . . 167 PRO CA . 53572 2 352 . 2 . 2 56 56 PRO CD C 13 51.525 0.072 . 1 . . . . . 167 PRO CD . 53572 2 353 . 2 . 2 56 56 PRO N N 15 133.112 0.223 . 1 . . . . . 167 PRO N . 53572 2 354 . 2 . 2 61 61 ILE C C 13 173.076 0.161 . 1 . . . . . 172 ILE C . 53572 2 355 . 2 . 2 61 61 ILE CA C 13 66.788 0.089 . 1 . . . . . 172 ILE CA . 53572 2 356 . 2 . 2 61 61 ILE CB C 13 35.065 0.098 . 1 . . . . . 172 ILE CB . 53572 2 357 . 2 . 2 61 61 ILE CG2 C 13 17.751 0.019 . 1 . . . . . 172 ILE CG2 . 53572 2 358 . 2 . 2 61 61 ILE CD1 C 13 14.917 0.026 . 1 . . . . . 172 ILE CD1 . 53572 2 359 . 2 . 2 61 61 ILE N N 15 119.336 0.216 . 1 . . . . . 172 ILE N . 53572 2 360 . 2 . 2 62 62 PRO C C 13 175.931 0.088 . 1 . . . . . 173 PRO C . 53572 2 361 . 2 . 2 62 62 PRO CA C 13 63.631 0.058 . 1 . . . . . 173 PRO CA . 53572 2 362 . 2 . 2 62 62 PRO CB C 13 31.26 0.086 . 1 . . . . . 173 PRO CB . 53572 2 363 . 2 . 2 62 62 PRO CG C 13 28.326 0.094 . 1 . . . . . 173 PRO CG . 53572 2 364 . 2 . 2 62 62 PRO CD C 13 50.731 0.095 . 1 . . . . . 173 PRO CD . 53572 2 365 . 2 . 2 62 62 PRO N N 15 138.786 0.163 . 1 . . . . . 173 PRO N . 53572 2 366 . 2 . 2 63 63 VAL H H 1 7.885 0.04 . 1 . . . . . 174 VAL H . 53572 2 367 . 2 . 2 63 63 VAL HA H 1 5.158 0 . 1 . . . . . 174 VAL HA . 53572 2 368 . 2 . 2 63 63 VAL C C 13 174.781 0 . 1 . . . . . 174 VAL C . 53572 2 369 . 2 . 2 63 63 VAL CA C 13 60.935 0.082 . 1 . . . . . 174 VAL CA . 53572 2 370 . 2 . 2 63 63 VAL CG1 C 13 22.43 0 . 2 . . . . . 174 VAL CG1 . 53572 2 371 . 2 . 2 63 63 VAL CG2 C 13 19.892 0.017 . 2 . . . . . 174 VAL CG2 . 53572 2 372 . 2 . 2 63 63 VAL N N 15 126.081 0.381 . 1 . . . . . 174 VAL N . 53572 2 373 . 2 . 2 64 64 ALA H H 1 8.021 0.011 . 1 . . . . . 175 ALA H . 53572 2 374 . 2 . 2 64 64 ALA N N 15 120.624 0.047 . 1 . . . . . 175 ALA N . 53572 2 375 . 2 . 2 65 65 ALA H H 1 8.881 0.02 . 1 . . . . . 176 ALA H . 53572 2 376 . 2 . 2 65 65 ALA HA H 1 3.737 0.001 . 1 . . . . . 176 ALA HA . 53572 2 377 . 2 . 2 65 65 ALA C C 13 177.813 0.066 . 1 . . . . . 176 ALA C . 53572 2 378 . 2 . 2 65 65 ALA CA C 13 55.15 0.102 . 1 . . . . . 176 ALA CA . 53572 2 379 . 2 . 2 65 65 ALA CB C 13 18.047 0.068 . 1 . . . . . 176 ALA CB . 53572 2 380 . 2 . 2 65 65 ALA N N 15 116.9 0.345 . 1 . . . . . 176 ALA N . 53572 2 381 . 2 . 2 66 66 ASP H H 1 7.504 0.031 . 1 . . . . . 177 ASP H . 53572 2 382 . 2 . 2 66 66 ASP HA H 1 4.113 0.008 . 1 . . . . . 177 ASP HA . 53572 2 383 . 2 . 2 66 66 ASP C C 13 179.497 0 . 1 . . . . . 177 ASP C . 53572 2 384 . 2 . 2 66 66 ASP CA C 13 57.951 0.153 . 1 . . . . . 177 ASP CA . 53572 2 385 . 2 . 2 66 66 ASP CB C 13 42.703 0.05 . 1 . . . . . 177 ASP CB . 53572 2 386 . 2 . 2 66 66 ASP N N 15 118.057 0.224 . 1 . . . . . 177 ASP N . 53572 2 387 . 2 . 2 67 67 GLU C C 13 179.353 0.057 . 1 . . . . . 178 GLU C . 53572 2 388 . 2 . 2 67 67 GLU CA C 13 59.05 0.197 . 1 . . . . . 178 GLU CA . 53572 2 389 . 2 . 2 67 67 GLU CB C 13 29.628 0.061 . 1 . . . . . 178 GLU CB . 53572 2 390 . 2 . 2 67 67 GLU CG C 13 35.513 0.02 . 1 . . . . . 178 GLU CG . 53572 2 391 . 2 . 2 67 67 GLU CD C 13 182.58 0 . 1 . . . . . 178 GLU CD . 53572 2 392 . 2 . 2 67 67 GLU N N 15 119.066 0.261 . 1 . . . . . 178 GLU N . 53572 2 393 . 2 . 2 68 68 LEU H H 1 7.954 0.001 . 1 . . . . . 179 LEU H . 53572 2 394 . 2 . 2 68 68 LEU HA H 1 3.863 0.053 . 1 . . . . . 179 LEU HA . 53572 2 395 . 2 . 2 68 68 LEU C C 13 177.661 0.139 . 1 . . . . . 179 LEU C . 53572 2 396 . 2 . 2 68 68 LEU CA C 13 57.227 0.083 . 1 . . . . . 179 LEU CA . 53572 2 397 . 2 . 2 68 68 LEU CB C 13 43.295 0.08 . 1 . . . . . 179 LEU CB . 53572 2 398 . 2 . 2 68 68 LEU CG C 13 26.476 0.052 . 1 . . . . . 179 LEU CG . 53572 2 399 . 2 . 2 68 68 LEU N N 15 115.845 0.42 . 1 . . . . . 179 LEU N . 53572 2 400 . 2 . 2 69 69 ALA H H 1 8.716 0.013 . 1 . . . . . 180 ALA H . 53572 2 401 . 2 . 2 69 69 ALA HA H 1 3.574 0.005 . 1 . . . . . 180 ALA HA . 53572 2 402 . 2 . 2 69 69 ALA C C 13 178.155 0.105 . 1 . . . . . 180 ALA C . 53572 2 403 . 2 . 2 69 69 ALA CA C 13 54.562 0.084 . 1 . . . . . 180 ALA CA . 53572 2 404 . 2 . 2 69 69 ALA CB C 13 18.902 0.126 . 1 . . . . . 180 ALA CB . 53572 2 405 . 2 . 2 69 69 ALA N N 15 117.142 0.215 . 1 . . . . . 180 ALA N . 53572 2 406 . 2 . 2 70 70 ARG H H 1 7.359 0.045 . 1 . . . . . 181 ARG H . 53572 2 407 . 2 . 2 70 70 ARG HA H 1 3.965 0.005 . 1 . . . . . 181 ARG HA . 53572 2 408 . 2 . 2 70 70 ARG C C 13 177.164 0.064 . 1 . . . . . 181 ARG C . 53572 2 409 . 2 . 2 70 70 ARG CA C 13 57.172 0.092 . 1 . . . . . 181 ARG CA . 53572 2 410 . 2 . 2 70 70 ARG CB C 13 30.094 0.107 . 1 . . . . . 181 ARG CB . 53572 2 411 . 2 . 2 70 70 ARG CD C 13 42.593 0.11 . 1 . . . . . 181 ARG CD . 53572 2 412 . 2 . 2 70 70 ARG CZ C 13 159.357 0 . 1 . . . . . 181 ARG CZ . 53572 2 413 . 2 . 2 70 70 ARG N N 15 113.116 0.218 . 1 . . . . . 181 ARG N . 53572 2 414 . 2 . 2 71 71 LYS H H 1 7.359 0.042 . 1 . . . . . 182 LYS H . 53572 2 415 . 2 . 2 71 71 LYS HA H 1 4.131 0.008 . 1 . . . . . 182 LYS HA . 53572 2 416 . 2 . 2 71 71 LYS C C 13 177.665 0.097 . 1 . . . . . 182 LYS C . 53572 2 417 . 2 . 2 71 71 LYS CA C 13 57.007 0.082 . 1 . . . . . 182 LYS CA . 53572 2 418 . 2 . 2 71 71 LYS CB C 13 31.661 0.095 . 1 . . . . . 182 LYS CB . 53572 2 419 . 2 . 2 71 71 LYS CG C 13 24.988 0.083 . 1 . . . . . 182 LYS CG . 53572 2 420 . 2 . 2 71 71 LYS CD C 13 28.957 0.04 . 1 . . . . . 182 LYS CD . 53572 2 421 . 2 . 2 71 71 LYS N N 15 121.711 0.139 . 1 . . . . . 182 LYS N . 53572 2 422 . 2 . 2 72 72 GLU H H 1 8.788 0.004 . 1 . . . . . 183 GLU H . 53572 2 423 . 2 . 2 72 72 GLU HA H 1 4.036 0.017 . 1 . . . . . 183 GLU HA . 53572 2 424 . 2 . 2 72 72 GLU C C 13 177.049 0.073 . 1 . . . . . 183 GLU C . 53572 2 425 . 2 . 2 72 72 GLU CA C 13 57.994 0.074 . 1 . . . . . 183 GLU CA . 53572 2 426 . 2 . 2 72 72 GLU CB C 13 29.487 0.049 . 1 . . . . . 183 GLU CB . 53572 2 427 . 2 . 2 72 72 GLU N N 15 122.368 0.196 . 1 . . . . . 183 GLU N . 53572 2 428 . 2 . 2 73 73 ASP H H 1 8.34 0.015 . 1 . . . . . 184 ASP H . 53572 2 429 . 2 . 2 73 73 ASP HA H 1 4.495 0.008 . 1 . . . . . 184 ASP HA . 53572 2 430 . 2 . 2 73 73 ASP C C 13 173.835 0.061 . 1 . . . . . 184 ASP C . 53572 2 431 . 2 . 2 73 73 ASP CA C 13 52.354 0.094 . 1 . . . . . 184 ASP CA . 53572 2 432 . 2 . 2 73 73 ASP CB C 13 39.229 0.093 . 1 . . . . . 184 ASP CB . 53572 2 433 . 2 . 2 73 73 ASP CG C 13 180.81 0.057 . 1 . . . . . 184 ASP CG . 53572 2 434 . 2 . 2 73 73 ASP N N 15 114.135 0.163 . 1 . . . . . 184 ASP N . 53572 2 435 . 2 . 2 74 74 ILE H H 1 6.792 0.01 . 1 . . . . . 185 ILE H . 53572 2 436 . 2 . 2 74 74 ILE HA H 1 3.877 0 . 1 . . . . . 185 ILE HA . 53572 2 437 . 2 . 2 74 74 ILE HD11 H 1 0.532 0 . 1 . . . . . 185 ILE HD11 . 53572 2 438 . 2 . 2 74 74 ILE HD12 H 1 0.532 0 . 1 . . . . . 185 ILE HD12 . 53572 2 439 . 2 . 2 74 74 ILE HD13 H 1 0.532 0 . 1 . . . . . 185 ILE HD13 . 53572 2 440 . 2 . 2 74 74 ILE C C 13 175.081 0.037 . 1 . . . . . 185 ILE C . 53572 2 441 . 2 . 2 74 74 ILE CA C 13 58.295 0.14 . 1 . . . . . 185 ILE CA . 53572 2 442 . 2 . 2 74 74 ILE CB C 13 37.252 0.062 . 1 . . . . . 185 ILE CB . 53572 2 443 . 2 . 2 74 74 ILE CG1 C 13 26.067 0.078 . 1 . . . . . 185 ILE CG1 . 53572 2 444 . 2 . 2 74 74 ILE CG2 C 13 18.077 0.035 . 1 . . . . . 185 ILE CG2 . 53572 2 445 . 2 . 2 74 74 ILE CD1 C 13 9.487 0.055 . 1 . . . . . 185 ILE CD1 . 53572 2 446 . 2 . 2 74 74 ILE N N 15 118.369 0.12 . 1 . . . . . 185 ILE N . 53572 2 447 . 2 . 2 75 75 ASP H H 1 8.685 0.005 . 1 . . . . . 186 ASP H . 53572 2 448 . 2 . 2 75 75 ASP HA H 1 4.739 0.011 . 1 . . . . . 186 ASP HA . 53572 2 449 . 2 . 2 75 75 ASP C C 13 175.263 0.062 . 1 . . . . . 186 ASP C . 53572 2 450 . 2 . 2 75 75 ASP CA C 13 55.917 0.089 . 1 . . . . . 186 ASP CA . 53572 2 451 . 2 . 2 75 75 ASP CB C 13 43.065 0.078 . 1 . . . . . 186 ASP CB . 53572 2 452 . 2 . 2 75 75 ASP CG C 13 179.537 0.059 . 1 . . . . . 186 ASP CG . 53572 2 453 . 2 . 2 75 75 ASP N N 15 124.206 0.174 . 1 . . . . . 186 ASP N . 53572 2 454 . 2 . 2 76 76 ALA H H 1 7.259 0.007 . 1 . . . . . 187 ALA H . 53572 2 455 . 2 . 2 76 76 ALA HA H 1 4.711 0.014 . 1 . . . . . 187 ALA HA . 53572 2 456 . 2 . 2 76 76 ALA C C 13 174.674 0.082 . 1 . . . . . 187 ALA C . 53572 2 457 . 2 . 2 76 76 ALA CA C 13 51.732 0.083 . 1 . . . . . 187 ALA CA . 53572 2 458 . 2 . 2 76 76 ALA CB C 13 22.228 0.084 . 1 . . . . . 187 ALA CB . 53572 2 459 . 2 . 2 76 76 ALA N N 15 116.632 0.114 . 1 . . . . . 187 ALA N . 53572 2 460 . 2 . 2 77 77 VAL H H 1 8.735 0.032 . 1 . . . . . 188 VAL H . 53572 2 461 . 2 . 2 77 77 VAL C C 13 173.575 0.042 . 1 . . . . . 188 VAL C . 53572 2 462 . 2 . 2 77 77 VAL CA C 13 60.295 0.131 . 1 . . . . . 188 VAL CA . 53572 2 463 . 2 . 2 77 77 VAL CB C 13 34.909 0.108 . 1 . . . . . 188 VAL CB . 53572 2 464 . 2 . 2 77 77 VAL CG1 C 13 22.36 0.039 . 2 . . . . . 188 VAL CG1 . 53572 2 465 . 2 . 2 77 77 VAL CG2 C 13 20.731 0.046 . 2 . . . . . 188 VAL CG2 . 53572 2 466 . 2 . 2 77 77 VAL N N 15 120.398 0.102 . 1 . . . . . 188 VAL N . 53572 2 467 . 2 . 2 78 78 ILE H H 1 8.956 0.018 . 1 . . . . . 189 ILE H . 53572 2 468 . 2 . 2 78 78 ILE HA H 1 4.307 0.033 . 1 . . . . . 189 ILE HA . 53572 2 469 . 2 . 2 78 78 ILE C C 13 173.461 0.05 . 1 . . . . . 189 ILE C . 53572 2 470 . 2 . 2 78 78 ILE CA C 13 59.438 0.118 . 1 . . . . . 189 ILE CA . 53572 2 471 . 2 . 2 78 78 ILE CB C 13 41.386 0.066 . 1 . . . . . 189 ILE CB . 53572 2 472 . 2 . 2 78 78 ILE CG1 C 13 26.97 0.091 . 1 . . . . . 189 ILE CG1 . 53572 2 473 . 2 . 2 78 78 ILE CG2 C 13 18.552 0.087 . 1 . . . . . 189 ILE CG2 . 53572 2 474 . 2 . 2 78 78 ILE CD1 C 13 14.391 0.056 . 1 . . . . . 189 ILE CD1 . 53572 2 475 . 2 . 2 78 78 ILE N N 15 127.895 0.548 . 1 . . . . . 189 ILE N . 53572 2 476 . 2 . 2 79 79 ALA H H 1 8.275 0.008 . 1 . . . . . 190 ALA H . 53572 2 477 . 2 . 2 79 79 ALA HA H 1 5.686 0.006 . 1 . . . . . 190 ALA HA . 53572 2 478 . 2 . 2 79 79 ALA C C 13 176.491 0.021 . 1 . . . . . 190 ALA C . 53572 2 479 . 2 . 2 79 79 ALA CA C 13 49.232 0.075 . 1 . . . . . 190 ALA CA . 53572 2 480 . 2 . 2 79 79 ALA CB C 13 22.225 0.061 . 1 . . . . . 190 ALA CB . 53572 2 481 . 2 . 2 79 79 ALA N N 15 126.776 0.288 . 1 . . . . . 190 ALA N . 53572 2 482 . 2 . 2 80 80 PHE H H 1 8.73 0.005 . 1 . . . . . 191 PHE H . 53572 2 483 . 2 . 2 80 80 PHE HA H 1 5.559 0.016 . 1 . . . . . 191 PHE HA . 53572 2 484 . 2 . 2 80 80 PHE C C 13 174.753 0.101 . 1 . . . . . 191 PHE C . 53572 2 485 . 2 . 2 80 80 PHE CA C 13 55.143 0.089 . 1 . . . . . 191 PHE CA . 53572 2 486 . 2 . 2 80 80 PHE CB C 13 42.61 0 . 1 . . . . . 191 PHE CB . 53572 2 487 . 2 . 2 80 80 PHE CG C 13 138.585 0 . 1 . . . . . 191 PHE CG . 53572 2 488 . 2 . 2 80 80 PHE N N 15 120.302 0.316 . 1 . . . . . 191 PHE N . 53572 2 489 . 2 . 2 81 81 GLY CA C 13 44.444 0 . 1 . . . . . 192 GLY CA . 53572 2 490 . 2 . 2 81 81 GLY N N 15 109.049 0.353 . 1 . . . . . 192 GLY N . 53572 2 stop_ save_