data_53489 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53489 _Entry.Title ; Oxidized HMGB1 B-box domain at pH 7.4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-12-23 _Entry.Accession_date 2025-12-23 _Entry.Last_release_date 2025-12-23 _Entry.Original_release_date 2025-12-23 _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 'Chemical shift assignment for the HMGB1 B-box domain with C106 thiol-to-sulfonate oxidation and M132 sulfoxidation.' _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 Jonathan Paz-Villatoro . M. . 0009-0004-5692-6168 53489 2 Binhan Yu . . . 0000-0002-8958-3470 53489 3 Orion Songe . . . 0009-0002-0741-8453 53489 4 Xi Wang . . . 0009-0002-8995-8719 53489 5 Junji Iwahara . . . 0000-0003-4732-2173 53489 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53489 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 265 53489 '15N chemical shifts' 85 53489 '1H chemical shifts' 269 53489 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 . . 2026-05-18 . original BMRB . 53489 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53490 'HMGB1 B-box domain at pH 7.4, unmodified protein' 53489 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53489 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42133810 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cysteine thiol-to-sulfonate oxidation induces unfolding for the functional switching of the extracellular HMGB1 protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 123 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2538042123 _Citation.Page_last e2538042123 _Citation.Year 2026 _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 Jonathan Paz-Villatoro . M. . . 53489 1 2 Binhan Yu . . . . 53489 1 3 Orion Songe . . . . 53489 1 4 Xi Wang . . . . 53489 1 5 Junji Iwahara . . . . 53489 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Electrostatic potential' 53489 1 'Molecular switch' 53489 1 Oxidation 53489 1 'Post-translational modification' 53489 1 'Protein unfolding' 53489 1 'Reactive oxygen species' 53489 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53489 _Assembly.ID 1 _Assembly.Name 'Oxidized HMGB1 B-box domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'Oxidized HMGB1 B-box domain' 1 $entity_1 . . yes native no no . . . 53489 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53489 _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 ; GDPNAPKRPPSAFFLFXSEY RPKIKGEHPGLSIGDVAKKL GEXWNNTAADDKQPYEKKAA KLKEKYEKDIAAYRAKGKPD AAKKGVV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 90-176 _Entity.Polymer_author_seq_details ; The first X is cysteine sulfonate (PDB residue code, OCS). The second X is methionine sulfoxide (PDB residue code, SME). ; _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _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 ; The first G arises from the codon at the cloning site of the expression vector. The sequence from the second residue to the last residue corresponds to the human HMGB1 residues 91-176. ; _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 90 GLY . 53489 1 2 91 ASP . 53489 1 3 92 PRO . 53489 1 4 93 ASN . 53489 1 5 94 ALA . 53489 1 6 95 PRO . 53489 1 7 96 LYS . 53489 1 8 97 ARG . 53489 1 9 98 PRO . 53489 1 10 99 PRO . 53489 1 11 100 SER . 53489 1 12 101 ALA . 53489 1 13 102 PHE . 53489 1 14 103 PHE . 53489 1 15 104 LEU . 53489 1 16 105 PHE . 53489 1 17 106 OCS . 53489 1 18 107 SER . 53489 1 19 108 GLU . 53489 1 20 109 TYR . 53489 1 21 110 ARG . 53489 1 22 111 PRO . 53489 1 23 112 LYS . 53489 1 24 113 ILE . 53489 1 25 114 LYS . 53489 1 26 115 GLY . 53489 1 27 116 GLU . 53489 1 28 117 HIS . 53489 1 29 118 PRO . 53489 1 30 119 GLY . 53489 1 31 120 LEU . 53489 1 32 121 SER . 53489 1 33 122 ILE . 53489 1 34 123 GLY . 53489 1 35 124 ASP . 53489 1 36 125 VAL . 53489 1 37 126 ALA . 53489 1 38 127 LYS . 53489 1 39 128 LYS . 53489 1 40 129 LEU . 53489 1 41 130 GLY . 53489 1 42 131 GLU . 53489 1 43 132 SME . 53489 1 44 133 TRP . 53489 1 45 134 ASN . 53489 1 46 135 ASN . 53489 1 47 136 THR . 53489 1 48 137 ALA . 53489 1 49 138 ALA . 53489 1 50 139 ASP . 53489 1 51 140 ASP . 53489 1 52 141 LYS . 53489 1 53 142 GLN . 53489 1 54 143 PRO . 53489 1 55 144 TYR . 53489 1 56 145 GLU . 53489 1 57 146 LYS . 53489 1 58 147 LYS . 53489 1 59 148 ALA . 53489 1 60 149 ALA . 53489 1 61 150 LYS . 53489 1 62 151 LEU . 53489 1 63 152 LYS . 53489 1 64 153 GLU . 53489 1 65 154 LYS . 53489 1 66 155 TYR . 53489 1 67 156 GLU . 53489 1 68 157 LYS . 53489 1 69 158 ASP . 53489 1 70 159 ILE . 53489 1 71 160 ALA . 53489 1 72 161 ALA . 53489 1 73 162 TYR . 53489 1 74 163 ARG . 53489 1 75 164 ALA . 53489 1 76 165 LYS . 53489 1 77 166 GLY . 53489 1 78 167 LYS . 53489 1 79 168 PRO . 53489 1 80 169 ASP . 53489 1 81 170 ALA . 53489 1 82 171 ALA . 53489 1 83 172 LYS . 53489 1 84 173 LYS . 53489 1 85 174 GLY . 53489 1 86 175 VAL . 53489 1 87 176 VAL . 53489 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 . GLY 1 1 53489 1 . ASP 2 2 53489 1 . PRO 3 3 53489 1 . ASN 4 4 53489 1 . ALA 5 5 53489 1 . PRO 6 6 53489 1 . LYS 7 7 53489 1 . ARG 8 8 53489 1 . PRO 9 9 53489 1 . PRO 10 10 53489 1 . SER 11 11 53489 1 . ALA 12 12 53489 1 . PHE 13 13 53489 1 . PHE 14 14 53489 1 . LEU 15 15 53489 1 . PHE 16 16 53489 1 . OCS 17 17 53489 1 . SER 18 18 53489 1 . GLU 19 19 53489 1 . TYR 20 20 53489 1 . ARG 21 21 53489 1 . PRO 22 22 53489 1 . LYS 23 23 53489 1 . ILE 24 24 53489 1 . LYS 25 25 53489 1 . GLY 26 26 53489 1 . GLU 27 27 53489 1 . HIS 28 28 53489 1 . PRO 29 29 53489 1 . GLY 30 30 53489 1 . LEU 31 31 53489 1 . SER 32 32 53489 1 . ILE 33 33 53489 1 . GLY 34 34 53489 1 . ASP 35 35 53489 1 . VAL 36 36 53489 1 . ALA 37 37 53489 1 . LYS 38 38 53489 1 . LYS 39 39 53489 1 . LEU 40 40 53489 1 . GLY 41 41 53489 1 . GLU 42 42 53489 1 . SME 43 43 53489 1 . TRP 44 44 53489 1 . ASN 45 45 53489 1 . ASN 46 46 53489 1 . THR 47 47 53489 1 . ALA 48 48 53489 1 . ALA 49 49 53489 1 . ASP 50 50 53489 1 . ASP 51 51 53489 1 . LYS 52 52 53489 1 . GLN 53 53 53489 1 . PRO 54 54 53489 1 . TYR 55 55 53489 1 . GLU 56 56 53489 1 . LYS 57 57 53489 1 . LYS 58 58 53489 1 . ALA 59 59 53489 1 . ALA 60 60 53489 1 . LYS 61 61 53489 1 . LEU 62 62 53489 1 . LYS 63 63 53489 1 . GLU 64 64 53489 1 . LYS 65 65 53489 1 . TYR 66 66 53489 1 . GLU 67 67 53489 1 . LYS 68 68 53489 1 . ASP 69 69 53489 1 . ILE 70 70 53489 1 . ALA 71 71 53489 1 . ALA 72 72 53489 1 . TYR 73 73 53489 1 . ARG 74 74 53489 1 . ALA 75 75 53489 1 . LYS 76 76 53489 1 . GLY 77 77 53489 1 . LYS 78 78 53489 1 . PRO 79 79 53489 1 . ASP 80 80 53489 1 . ALA 81 81 53489 1 . ALA 82 82 53489 1 . LYS 83 83 53489 1 . LYS 84 84 53489 1 . GLY 85 85 53489 1 . VAL 86 86 53489 1 . VAL 87 87 53489 1 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 53489 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BL21(DE3) . . . . . . . . . . . . 53489 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 53489 _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 . . pET-11 . . . 53489 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_OCS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OCS _Chem_comp.Entry_ID 53489 _Chem_comp.ID OCS _Chem_comp.Provenance PDB _Chem_comp.Name 'CYSTEINESULFONIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code OCS _Chem_comp.PDB_code OCS _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 C _Chem_comp.Three_letter_code OCS _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/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 CYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O5 S' _Chem_comp.Formula_weight 169.156 _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 . _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 C(C(C(=O)O)N)S(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 53489 OCS C([C@@H](C(=O)O)N)S(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 53489 OCS InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 InChI InChI 1.03 53489 OCS N[C@@H](C[S](O)(=O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.385 53489 OCS N[CH](C[S](O)(=O)=O)C(O)=O SMILES CACTVS 3.385 53489 OCS O=S(=O)(O)CC(C(=O)O)N SMILES ACDLabs 12.01 53489 OCS XVOYSCVBGLVSOL-REOHCLBHSA-N InChIKey InChI 1.03 53489 OCS 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)-2-azanyl-3-sulfo-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 53489 OCS 3-sulfo-L-alanine 'SYSTEMATIC NAME' ACDLabs 12.01 53489 OCS 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 N N N N . N . . N 0 . . . 1 N N . . . . 72.420 . 97.773 . 16.506 . -0.868 1.606 -0.475 1 . 53489 OCS CA CA CA CA . C . . R 0 . . . 1 N N . . . . 71.014 . 97.756 . 16.023 . -1.045 0.148 -0.434 2 . 53489 OCS CB CB CB CB . C . . N 0 . . . 1 N N . . . . 70.790 . 96.880 . 14.808 . -0.032 -0.461 0.537 3 . 53489 OCS SG SG SG SG . S . . N 0 . . . 1 N N . . . . 72.006 . 97.093 . 13.487 . 1.650 -0.072 -0.021 4 . 53489 OCS C C C C . C . . N 0 . . . 1 N N . . . . 70.059 . 97.164 . 17.051 . -2.442 -0.175 0.030 5 . 53489 OCS O O O O . O . . N 0 . . . 1 N N . . . . 70.373 . 96.132 . 17.621 . -3.085 0.651 0.632 6 . 53489 OCS OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 68.900 . 97.791 . 17.229 . -2.972 -1.382 -0.227 7 . 53489 OCS OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 N N . . . . 72.524 . 98.472 . 13.601 . 1.911 1.318 0.113 8 . 53489 OCS OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 N Y . . . . 73.029 . 96.016 . 13.662 . 2.554 -0.725 1.014 9 . 53489 OCS OD3 OD3 OD3 OD3 . O . . N 0 . . . 1 N N . . . . 71.390 . 96.830 . 12.151 . 1.946 -0.760 -1.229 10 . 53489 OCS H H H HN1 . H . . N 0 . . . 1 N N . . . . 72.491 . 98.369 . 17.306 . -1.482 2.025 -1.157 11 . 53489 OCS HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N Y . . . . 72.698 . 96.845 . 16.756 . -1.009 2.013 0.437 12 . 53489 OCS HA HA HA HA . H . . N 0 . . . 1 N N . . . . 70.695 . 98.782 . 15.789 . -0.888 -0.265 -1.430 13 . 53489 OCS HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 70.818 . 95.830 . 15.133 . -0.189 -0.048 1.533 14 . 53489 OCS HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 69.795 . 97.110 . 14.398 . -0.163 -1.543 0.567 15 . 53489 OCS HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 68.373 . 97.312 . 17.858 . -3.871 -1.543 0.090 16 . 53489 OCS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N Y . . . . 73.028 . 95.451 . 12.898 . 3.499 -0.600 0.846 17 . 53489 OCS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 53489 OCS 2 . SING N H N N 2 . 53489 OCS 3 . SING N HN2 N N 3 . 53489 OCS 4 . SING CA CB N N 4 . 53489 OCS 5 . SING CA C N N 5 . 53489 OCS 6 . SING CA HA N N 6 . 53489 OCS 7 . SING CB SG N N 7 . 53489 OCS 8 . SING CB HB2 N N 8 . 53489 OCS 9 . SING CB HB3 N N 9 . 53489 OCS 10 . DOUB SG OD1 N N 10 . 53489 OCS 11 . SING SG OD2 N N 11 . 53489 OCS 12 . DOUB SG OD3 N N 12 . 53489 OCS 13 . DOUB C O N N 13 . 53489 OCS 14 . SING C OXT N N 14 . 53489 OCS 15 . SING OXT HXT N N 15 . 53489 OCS 16 . SING OD2 HD2 N N 16 . 53489 OCS stop_ save_ save_chem_comp_SME _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SME _Chem_comp.Entry_ID 53489 _Chem_comp.ID SME _Chem_comp.Provenance PDB _Chem_comp.Name 'METHIONINE SULFOXIDE' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SME _Chem_comp.PDB_code SME _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 M _Chem_comp.Three_letter_code SME _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/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 MET _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O3 S' _Chem_comp.Formula_weight 165.211 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BA6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CS(=O)CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 53489 SME C[S@@](=O)CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53489 SME C[S@@](=O)CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 53489 SME C[S](=O)CC[CH](N)C(O)=O SMILES CACTVS 3.341 53489 SME InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 InChI InChI 1.03 53489 SME O=C(O)C(N)CCS(=O)C SMILES ACDLabs 10.04 53489 SME QEFRNWWLZKMPFJ-ZXPFJRLXSA-N InChIKey InChI 1.03 53489 SME 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 '(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 53489 SME '(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53489 SME 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 N N N N . N . . N 0 . . . 1 N N . . . . 7.763 . -0.195 . -10.134 . -1.797 -0.400 -1.472 1 . 53489 SME CA CA CA CA . C . . S 0 . . . 1 N N . . . . 6.958 . 0.781 . -10.922 . -0.566 0.400 -1.524 2 . 53489 SME CB CB CB CB . C . . N 0 . . . 1 N N . . . . 5.987 . -0.007 . -11.847 . 0.285 0.107 -0.288 3 . 53489 SME CG CG CG CG . C . . N 0 . . . 1 N N . . . . 5.729 . 0.796 . -13.133 . -0.504 0.467 0.972 4 . 53489 SME S S S S . S . . R 0 . . . 1 N N . . . . 4.691 . -0.181 . -14.233 . 0.506 0.120 2.438 5 . 53489 SME OE OE OE OE . O . . N 0 . . . 1 N N . . . . 5.421 . -1.423 . -14.572 . 0.742 -1.277 2.530 6 . 53489 SME CE CE CE CE . C . . N 0 . . . 1 N N . . . . 4.760 . 0.909 . -15.665 . -0.648 0.626 3.743 7 . 53489 SME C C C C . C . . N 0 . . . 1 N N . . . . 6.186 . 1.682 . -9.946 . 0.210 0.046 -2.765 8 . 53489 SME O O O O . O . . N 0 . . . 1 N N . . . . 5.088 . 2.131 . -10.217 . 0.137 -1.067 -3.227 9 . 53489 SME OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 6.817 . 1.912 . -8.824 . 0.985 0.968 -3.358 10 . 53489 SME H H H 1HN . H . . N 0 . . . 1 N N . . . . 7.570 . -0.314 . -9.184 . -2.230 -0.208 -0.581 11 . 53489 SME H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 8.248 . -0.869 . -10.726 . -1.512 -1.368 -1.453 12 . 53489 SME HA HA HA HA . H . . N 0 . . . 1 N N . . . . 7.644 . 1.398 . -11.474 . -0.823 1.459 -1.546 13 . 53489 SME HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 5.051 . -0.194 . -11.341 . 1.198 0.702 -0.326 14 . 53489 SME HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 6.421 . -0.960 . -12.111 . 0.542 -0.951 -0.266 15 . 53489 SME HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 6.662 . 1.016 . -13.632 . -1.417 -0.127 1.011 16 . 53489 SME HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 5.223 . 1.722 . -12.902 . -0.761 1.526 0.950 17 . 53489 SME HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 4.397 . 1.889 . -15.391 . -0.182 0.477 4.717 18 . 53489 SME HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 4.143 . 0.505 . -16.454 . -0.899 1.679 3.617 19 . 53489 SME HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 5.780 . 0.986 . -16.011 . -1.555 0.025 3.678 20 . 53489 SME HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 6.339 . 2.469 . -8.220 . 1.484 0.741 -4.154 21 . 53489 SME stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 53489 SME 2 . SING N H N N 2 . 53489 SME 3 . SING N H2 N N 3 . 53489 SME 4 . SING CA CB N N 4 . 53489 SME 5 . SING CA C N N 5 . 53489 SME 6 . SING CA HA N N 6 . 53489 SME 7 . SING CB CG N N 7 . 53489 SME 8 . SING CB HB2 N N 8 . 53489 SME 9 . SING CB HB3 N N 9 . 53489 SME 10 . SING CG S N N 10 . 53489 SME 11 . SING CG HG2 N N 11 . 53489 SME 12 . SING CG HG3 N N 12 . 53489 SME 13 . DOUB S OE N N 13 . 53489 SME 14 . SING S CE N N 14 . 53489 SME 15 . SING CE HE1 N N 15 . 53489 SME 16 . SING CE HE2 N N 16 . 53489 SME 17 . SING CE HE3 N N 17 . 53489 SME 18 . DOUB C O N N 18 . 53489 SME 19 . SING C OXT N N 19 . 53489 SME 20 . SING OXT HXT N N 20 . 53489 SME stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53489 _Sample.ID 1 _Sample.Name 'Oxidized HMGB1 B-box domain' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.4mM 13C,15N-labeled HMGB1-Bbox (C106/M132 oxidized) in a buffer of 10 mM potassium phosphate (pH7.4), 100 mM NaCl, and 5% D2O at 35C. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53489 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53489 1 3 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 53489 1 4 'HMGB1 B-box domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 53489 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 53489 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'pH7.4 at 35C' _Sample_condition_list.Details '10 mM potassium phosphate (pH 7.4), 100 mM NaCl, and 5% D2O' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 120 . mM 53489 1 pH 7.4 . pH 53489 1 pressure 1 . atm 53489 1 temperature 308 . K 53489 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53489 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53489 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53489 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53489 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 53489 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600MHz _NMR_spectrometer.Details 'Equipped with a 1H/13C/15N/31P QCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 53489 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 750MHz _NMR_spectrometer.Details 'Equipped with a 1H/13C/15N TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 53489 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53489 1 2 '3D HA(CA)NCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C direct-detected' 53489 1 3 '3D HA(CA)CON' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C direct-detected' 53489 1 4 '3D (H)CBCANCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C direct-detected' 53489 1 5 '3D (H)CBCACON' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C direct-detected' 53489 1 6 '3D (H)CCCON' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C direct-detected' 53489 1 7 '2D (HACA)CON' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C direct-detected' 53489 1 8 '2D (HACA)CON' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '13C direct-detected' 53489 1 9 '3D (HA)CACON' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '13C direct-detected' 53489 1 10 '3D (HA)CANCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '13C direct-detected' 53489 1 11 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53489 1 12 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53489 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 53489 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1mM DSS in sample' _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 . . . . . 53489 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53489 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53489 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 53489 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chem shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53489 1 2 '3D HA(CA)NCO' . . . 53489 1 3 '3D HA(CA)CON' . . . 53489 1 4 '3D (H)CBCANCO' . . . 53489 1 5 '3D (H)CBCACON' . . . 53489 1 6 '3D (H)CCCON' . . . 53489 1 7 '2D (HACA)CON' . . . 53489 1 8 '2D (HACA)CON' . . . 53489 1 9 '3D (HA)CACON' . . . 53489 1 10 '3D (HA)CANCO' . . . 53489 1 11 '1D 1H' . . . 53489 1 12 '1D 1H' . . . 53489 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 . . 53489 1 2 $software_2 . . 53489 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 GLY HA2 H 1 3.696 0.00 . . . . . . . 90 GLY HA . 53489 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.696 0.00 . . . . . . . 90 GLY HA . 53489 1 3 . 1 . 1 1 1 GLY C C 13 171.761 0.14 . . . . . . . 90 GLY C . 53489 1 4 . 1 . 1 1 1 GLY CA C 13 44.116 0.09 . . . . . . . 90 GLY CA . 53489 1 5 . 1 . 1 2 2 ASP HA H 1 4.927 0.00 . . . . . . . 91 ASP HA . 53489 1 6 . 1 . 1 2 2 ASP HB2 H 1 2.789 0.00 . . . . . . . 91 ASP HB2 . 53489 1 7 . 1 . 1 2 2 ASP HB3 H 1 2.591 0.00 . . . . . . . 91 ASP HB3 . 53489 1 8 . 1 . 1 2 2 ASP C C 13 175.571 0.04 . . . . . . . 91 ASP C . 53489 1 9 . 1 . 1 2 2 ASP CA C 13 51.952 0.07 . . . . . . . 91 ASP CA . 53489 1 10 . 1 . 1 2 2 ASP CB C 13 41.646 0.02 . . . . . . . 91 ASP CB . 53489 1 11 . 1 . 1 2 2 ASP N N 15 121.785 0.02 . . . . . . . 91 ASP N . 53489 1 12 . 1 . 1 3 3 PRO HA H 1 4.434 0.00 . . . . . . . 92 PRO HA . 53489 1 13 . 1 . 1 3 3 PRO HB2 H 1 2.327 0.00 . . . . . . . 92 PRO HB2 . 53489 1 14 . 1 . 1 3 3 PRO HB3 H 1 2.070 0.00 . . . . . . . 92 PRO HB3 . 53489 1 15 . 1 . 1 3 3 PRO HG2 H 1 1.981 0.00 . . . . . . . 92 PRO HG2 . 53489 1 16 . 1 . 1 3 3 PRO HD2 H 1 3.907 0.00 . . . . . . . 92 PRO HD2 . 53489 1 17 . 1 . 1 3 3 PRO C C 13 176.968 0.04 . . . . . . . 92 PRO C . 53489 1 18 . 1 . 1 3 3 PRO CA C 13 63.935 0.01 . . . . . . . 92 PRO CA . 53489 1 19 . 1 . 1 3 3 PRO CB C 13 32.023 0.04 . . . . . . . 92 PRO CB . 53489 1 20 . 1 . 1 3 3 PRO CG C 13 26.880 0.00 . . . . . . . 92 PRO CG . 53489 1 21 . 1 . 1 3 3 PRO CD C 13 51.118 0.19 . . . . . . . 92 PRO CD . 53489 1 22 . 1 . 1 3 3 PRO N N 15 138.176 0.02 . . . . . . . 92 PRO N . 53489 1 23 . 1 . 1 4 4 ASN HA H 1 4.726 0.00 . . . . . . . 93 ASN HA . 53489 1 24 . 1 . 1 4 4 ASN HB2 H 1 2.856 0.00 . . . . . . . 93 ASN HB2 . 53489 1 25 . 1 . 1 4 4 ASN HB3 H 1 2.724 0.00 . . . . . . . 93 ASN HB3 . 53489 1 26 . 1 . 1 4 4 ASN C C 13 174.623 0.05 . . . . . . . 93 ASN C . 53489 1 27 . 1 . 1 4 4 ASN CA C 13 53.067 0.08 . . . . . . . 93 ASN CA . 53489 1 28 . 1 . 1 4 4 ASN CB C 13 38.935 0.03 . . . . . . . 93 ASN CB . 53489 1 29 . 1 . 1 4 4 ASN N N 15 116.979 0.01 . . . . . . . 93 ASN N . 53489 1 30 . 1 . 1 5 5 ALA HA H 1 4.545 0.01 . . . . . . . 94 ALA HA . 53489 1 31 . 1 . 1 5 5 ALA HB1 H 1 1.380 0.00 . . . . . . . 94 ALA HB . 53489 1 32 . 1 . 1 5 5 ALA HB2 H 1 1.380 0.00 . . . . . . . 94 ALA HB . 53489 1 33 . 1 . 1 5 5 ALA HB3 H 1 1.380 0.00 . . . . . . . 94 ALA HB . 53489 1 34 . 1 . 1 5 5 ALA C C 13 175.275 0.04 . . . . . . . 94 ALA C . 53489 1 35 . 1 . 1 5 5 ALA CA C 13 50.876 0.12 . . . . . . . 94 ALA CA . 53489 1 36 . 1 . 1 5 5 ALA CB C 13 18.114 0.06 . . . . . . . 94 ALA CB . 53489 1 37 . 1 . 1 5 5 ALA N N 15 124.849 0.03 . . . . . . . 94 ALA N . 53489 1 38 . 1 . 1 6 6 PRO HA H 1 4.419 0.00 . . . . . . . 95 PRO HA . 53489 1 39 . 1 . 1 6 6 PRO HB2 H 1 2.298 0.00 . . . . . . . 95 PRO HB2 . 53489 1 40 . 1 . 1 6 6 PRO HB3 H 1 2.021 0.00 . . . . . . . 95 PRO HB3 . 53489 1 41 . 1 . 1 6 6 PRO HG3 H 1 1.864 0.00 . . . . . . . 95 PRO HG3 . 53489 1 42 . 1 . 1 6 6 PRO HD2 H 1 3.775 0.00 . . . . . . . 95 PRO HD2 . 53489 1 43 . 1 . 1 6 6 PRO HD3 H 1 3.615 0.01 . . . . . . . 95 PRO HD3 . 53489 1 44 . 1 . 1 6 6 PRO C C 13 176.925 0.05 . . . . . . . 95 PRO C . 53489 1 45 . 1 . 1 6 6 PRO CA C 13 63.076 0.03 . . . . . . . 95 PRO CA . 53489 1 46 . 1 . 1 6 6 PRO CB C 13 32.063 0.07 . . . . . . . 95 PRO CB . 53489 1 47 . 1 . 1 6 6 PRO CG C 13 27.368 0.00 . . . . . . . 95 PRO CG . 53489 1 48 . 1 . 1 6 6 PRO CD C 13 50.637 0.00 . . . . . . . 95 PRO CD . 53489 1 49 . 1 . 1 6 6 PRO N N 15 135.711 0.02 . . . . . . . 95 PRO N . 53489 1 50 . 1 . 1 7 7 LYS HA H 1 4.292 0.00 . . . . . . . 96 LYS HA . 53489 1 51 . 1 . 1 7 7 LYS HB2 H 1 1.709 0.00 . . . . . . . 96 LYS HB2 . 53489 1 52 . 1 . 1 7 7 LYS HG3 H 1 1.458 0.00 . . . . . . . 96 LYS HG3 . 53489 1 53 . 1 . 1 7 7 LYS HE2 H 1 3.018 0.00 . . . . . . . 96 LYS HE2 . 53489 1 54 . 1 . 1 7 7 LYS C C 13 176.423 0.05 . . . . . . . 96 LYS C . 53489 1 55 . 1 . 1 7 7 LYS CA C 13 56.106 0.05 . . . . . . . 96 LYS CA . 53489 1 56 . 1 . 1 7 7 LYS CB C 13 32.844 0.06 . . . . . . . 96 LYS CB . 53489 1 57 . 1 . 1 7 7 LYS N N 15 121.716 0.02 . . . . . . . 96 LYS N . 53489 1 58 . 1 . 1 8 8 ARG HA H 1 4.615 0.00 . . . . . . . 97 ARG HA . 53489 1 59 . 1 . 1 8 8 ARG HB3 H 1 1.783 0.00 . . . . . . . 97 ARG HB3 . 53489 1 60 . 1 . 1 8 8 ARG HG2 H 1 1.663 0.00 . . . . . . . 97 ARG HG2 . 53489 1 61 . 1 . 1 8 8 ARG HD2 H 1 3.151 0.00 . . . . . . . 97 ARG HD2 . 53489 1 62 . 1 . 1 8 8 ARG C C 13 173.689 0.04 . . . . . . . 97 ARG C . 53489 1 63 . 1 . 1 8 8 ARG CA C 13 53.739 0.06 . . . . . . . 97 ARG CA . 53489 1 64 . 1 . 1 8 8 ARG CB C 13 30.320 0.02 . . . . . . . 97 ARG CB . 53489 1 65 . 1 . 1 8 8 ARG N N 15 123.203 0.02 . . . . . . . 97 ARG N . 53489 1 66 . 1 . 1 9 9 PRO HA H 1 4.691 0.01 . . . . . . . 98 PRO HA . 53489 1 67 . 1 . 1 9 9 PRO HB2 H 1 2.328 0.00 . . . . . . . 98 PRO HB2 . 53489 1 68 . 1 . 1 9 9 PRO HB3 H 1 2.008 0.00 . . . . . . . 98 PRO HB3 . 53489 1 69 . 1 . 1 9 9 PRO HG2 H 1 1.936 0.00 . . . . . . . 98 PRO HG2 . 53489 1 70 . 1 . 1 9 9 PRO HD2 H 1 3.808 0.00 . . . . . . . 98 PRO HD2 . 53489 1 71 . 1 . 1 9 9 PRO HD3 H 1 3.583 0.00 . . . . . . . 98 PRO HD3 . 53489 1 72 . 1 . 1 9 9 PRO C C 13 174.821 0.04 . . . . . . . 98 PRO C . 53489 1 73 . 1 . 1 9 9 PRO CA C 13 61.470 0.06 . . . . . . . 98 PRO CA . 53489 1 74 . 1 . 1 9 9 PRO CB C 13 30.675 0.06 . . . . . . . 98 PRO CB . 53489 1 75 . 1 . 1 9 9 PRO CG C 13 27.081 0.01 . . . . . . . 98 PRO CG . 53489 1 76 . 1 . 1 9 9 PRO CD C 13 50.636 0.04 . . . . . . . 98 PRO CD . 53489 1 77 . 1 . 1 9 9 PRO N N 15 138.090 0.02 . . . . . . . 98 PRO N . 53489 1 78 . 1 . 1 10 10 PRO HA H 1 4.420 0.00 . . . . . . . 99 PRO HA . 53489 1 79 . 1 . 1 10 10 PRO HB2 H 1 2.308 0.00 . . . . . . . 99 PRO HB2 . 53489 1 80 . 1 . 1 10 10 PRO HB3 H 1 2.019 0.00 . . . . . . . 99 PRO HB3 . 53489 1 81 . 1 . 1 10 10 PRO HG2 H 1 1.964 0.00 . . . . . . . 99 PRO HG2 . 53489 1 82 . 1 . 1 10 10 PRO HD2 H 1 3.801 0.00 . . . . . . . 99 PRO HD2 . 53489 1 83 . 1 . 1 10 10 PRO HD3 H 1 3.629 0.00 . . . . . . . 99 PRO HD3 . 53489 1 84 . 1 . 1 10 10 PRO C C 13 177.047 0.05 . . . . . . . 99 PRO C . 53489 1 85 . 1 . 1 10 10 PRO CA C 13 63.358 0.04 . . . . . . . 99 PRO CA . 53489 1 86 . 1 . 1 10 10 PRO CB C 13 31.798 0.01 . . . . . . . 99 PRO CB . 53489 1 87 . 1 . 1 10 10 PRO CD C 13 50.391 0.02 . . . . . . . 99 PRO CD . 53489 1 88 . 1 . 1 10 10 PRO N N 15 135.030 0.02 . . . . . . . 99 PRO N . 53489 1 89 . 1 . 1 11 11 SER HA H 1 4.324 0.00 . . . . . . . 100 SER HA . 53489 1 90 . 1 . 1 11 11 SER HB3 H 1 3.848 0.00 . . . . . . . 100 SER HB3 . 53489 1 91 . 1 . 1 11 11 SER C C 13 174.512 0.05 . . . . . . . 100 SER C . 53489 1 92 . 1 . 1 11 11 SER CA C 13 58.441 0.04 . . . . . . . 100 SER CA . 53489 1 93 . 1 . 1 11 11 SER CB C 13 63.988 0.05 . . . . . . . 100 SER CB . 53489 1 94 . 1 . 1 11 11 SER N N 15 114.641 0.03 . . . . . . . 100 SER N . 53489 1 95 . 1 . 1 12 12 ALA HA H 1 4.230 0.00 . . . . . . . 101 ALA HA . 53489 1 96 . 1 . 1 12 12 ALA HB1 H 1 1.244 0.00 . . . . . . . 101 ALA HB . 53489 1 97 . 1 . 1 12 12 ALA HB2 H 1 1.244 0.00 . . . . . . . 101 ALA HB . 53489 1 98 . 1 . 1 12 12 ALA HB3 H 1 1.244 0.00 . . . . . . . 101 ALA HB . 53489 1 99 . 1 . 1 12 12 ALA C C 13 177.186 0.05 . . . . . . . 101 ALA C . 53489 1 100 . 1 . 1 12 12 ALA CA C 13 52.688 0.06 . . . . . . . 101 ALA CA . 53489 1 101 . 1 . 1 12 12 ALA CB C 13 19.137 0.03 . . . . . . . 101 ALA CB . 53489 1 102 . 1 . 1 12 12 ALA N N 15 125.114 0.02 . . . . . . . 101 ALA N . 53489 1 103 . 1 . 1 13 13 PHE HA H 1 4.473 0.00 . . . . . . . 102 PHE HA . 53489 1 104 . 1 . 1 13 13 PHE HB3 H 1 2.936 0.00 . . . . . . . 102 PHE HB3 . 53489 1 105 . 1 . 1 13 13 PHE C C 13 175.312 0.05 . . . . . . . 102 PHE C . 53489 1 106 . 1 . 1 13 13 PHE CA C 13 57.842 0.03 . . . . . . . 102 PHE CA . 53489 1 107 . 1 . 1 13 13 PHE CB C 13 39.576 0.02 . . . . . . . 102 PHE CB . 53489 1 108 . 1 . 1 13 13 PHE N N 15 118.087 0.03 . . . . . . . 102 PHE N . 53489 1 109 . 1 . 1 14 14 PHE HA H 1 4.516 0.01 . . . . . . . 103 PHE HA . 53489 1 110 . 1 . 1 14 14 PHE HB2 H 1 3.003 0.00 . . . . . . . 103 PHE HB2 . 53489 1 111 . 1 . 1 14 14 PHE HB3 H 1 2.925 0.00 . . . . . . . 103 PHE HB3 . 53489 1 112 . 1 . 1 14 14 PHE C C 13 175.032 0.05 . . . . . . . 103 PHE C . 53489 1 113 . 1 . 1 14 14 PHE CA C 13 57.586 0.03 . . . . . . . 103 PHE CA . 53489 1 114 . 1 . 1 14 14 PHE CB C 13 39.585 0.01 . . . . . . . 103 PHE CB . 53489 1 115 . 1 . 1 14 14 PHE N N 15 120.377 0.03 . . . . . . . 103 PHE N . 53489 1 116 . 1 . 1 15 15 LEU HA H 1 4.222 0.01 . . . . . . . 104 LEU HA . 53489 1 117 . 1 . 1 15 15 LEU HB3 H 1 1.397 0.00 . . . . . . . 104 LEU HB3 . 53489 1 118 . 1 . 1 15 15 LEU HD21 H 1 0.827 0.00 . . . . . . . 104 LEU HD2 . 53489 1 119 . 1 . 1 15 15 LEU HD22 H 1 0.827 0.00 . . . . . . . 104 LEU HD2 . 53489 1 120 . 1 . 1 15 15 LEU HD23 H 1 0.827 0.00 . . . . . . . 104 LEU HD2 . 53489 1 121 . 1 . 1 15 15 LEU C C 13 176.751 0.05 . . . . . . . 104 LEU C . 53489 1 122 . 1 . 1 15 15 LEU CA C 13 55.068 0.04 . . . . . . . 104 LEU CA . 53489 1 123 . 1 . 1 15 15 LEU CB C 13 42.370 0.00 . . . . . . . 104 LEU CB . 53489 1 124 . 1 . 1 15 15 LEU N N 15 122.708 0.03 . . . . . . . 104 LEU N . 53489 1 125 . 1 . 1 16 16 PHE HA H 1 4.691 0.00 . . . . . . . 105 PHE HA . 53489 1 126 . 1 . 1 16 16 PHE C C 13 174.870 0.06 . . . . . . . 105 PHE C . 53489 1 127 . 1 . 1 16 16 PHE CA C 13 57.633 0.15 . . . . . . . 105 PHE CA . 53489 1 128 . 1 . 1 16 16 PHE CB C 13 39.432 0.11 . . . . . . . 105 PHE CB . 53489 1 129 . 1 . 1 16 16 PHE N N 15 119.655 0.03 . . . . . . . 105 PHE N . 53489 1 130 . 1 . 1 17 17 OCS HA H 1 4.621 0.02 . . . . . . . 106 CYS HA . 53489 1 131 . 1 . 1 17 17 OCS HB2 H 1 2.673 0.00 . . . . . . . 106 CYS HB2 . 53489 1 132 . 1 . 1 17 17 OCS C C 13 176.987 0.02 . . . . . . . 106 CYS C . 53489 1 133 . 1 . 1 17 17 OCS CA C 13 53.578 0.00 . . . . . . . 106 CYS CA . 53489 1 134 . 1 . 1 17 17 OCS N N 15 122.311 0.05 . . . . . . . 106 CYS N . 53489 1 135 . 1 . 1 18 18 SER HA H 1 4.334 0.00 . . . . . . . 107 SER HA . 53489 1 136 . 1 . 1 18 18 SER HB2 H 1 3.963 0.01 . . . . . . . 107 SER HB2 . 53489 1 137 . 1 . 1 18 18 SER HB3 H 1 3.850 0.00 . . . . . . . 107 SER HB3 . 53489 1 138 . 1 . 1 18 18 SER C C 13 174.636 0.05 . . . . . . . 107 SER C . 53489 1 139 . 1 . 1 18 18 SER CA C 13 59.430 0.06 . . . . . . . 107 SER CA . 53489 1 140 . 1 . 1 18 18 SER CB C 13 63.832 0.00 . . . . . . . 107 SER CB . 53489 1 141 . 1 . 1 18 18 SER N N 15 120.054 0.02 . . . . . . . 107 SER N . 53489 1 142 . 1 . 1 19 19 GLU HA H 1 4.219 0.00 . . . . . . . 108 GLU HA . 53489 1 143 . 1 . 1 19 19 GLU HG3 H 1 2.142 0.00 . . . . . . . 108 GLU HG3 . 53489 1 144 . 1 . 1 19 19 GLU C C 13 176.232 0.05 . . . . . . . 108 GLU C . 53489 1 145 . 1 . 1 19 19 GLU CA C 13 56.859 0.08 . . . . . . . 108 GLU CA . 53489 1 146 . 1 . 1 19 19 GLU CB C 13 29.911 0.06 . . . . . . . 108 GLU CB . 53489 1 147 . 1 . 1 19 19 GLU N N 15 121.646 0.03 . . . . . . . 108 GLU N . 53489 1 148 . 1 . 1 20 20 TYR HA H 1 4.507 0.01 . . . . . . . 109 TYR HA . 53489 1 149 . 1 . 1 20 20 TYR HB3 H 1 2.922 0.00 . . . . . . . 109 TYR HB3 . 53489 1 150 . 1 . 1 20 20 TYR C C 13 175.111 0.06 . . . . . . . 109 TYR C . 53489 1 151 . 1 . 1 20 20 TYR CA C 13 58.174 0.05 . . . . . . . 109 TYR CA . 53489 1 152 . 1 . 1 20 20 TYR CB C 13 38.660 0.03 . . . . . . . 109 TYR CB . 53489 1 153 . 1 . 1 20 20 TYR N N 15 120.614 0.03 . . . . . . . 109 TYR N . 53489 1 154 . 1 . 1 21 21 ARG HA H 1 4.518 0.00 . . . . . . . 110 ARG HA . 53489 1 155 . 1 . 1 21 21 ARG HB3 H 1 1.718 0.00 . . . . . . . 110 ARG HB3 . 53489 1 156 . 1 . 1 21 21 ARG HG3 H 1 1.575 0.00 . . . . . . . 110 ARG HG3 . 53489 1 157 . 1 . 1 21 21 ARG HD2 H 1 3.149 0.00 . . . . . . . 110 ARG HD2 . 53489 1 158 . 1 . 1 21 21 ARG C C 13 173.303 0.05 . . . . . . . 110 ARG C . 53489 1 159 . 1 . 1 21 21 ARG CA C 13 53.407 0.08 . . . . . . . 110 ARG CA . 53489 1 160 . 1 . 1 21 21 ARG CB C 13 30.439 0.00 . . . . . . . 110 ARG CB . 53489 1 161 . 1 . 1 21 21 ARG N N 15 124.395 0.04 . . . . . . . 110 ARG N . 53489 1 162 . 1 . 1 22 22 PRO HA H 1 4.299 0.01 . . . . . . . 111 PRO HA . 53489 1 163 . 1 . 1 22 22 PRO HB2 H 1 2.250 0.00 . . . . . . . 111 PRO HB2 . 53489 1 164 . 1 . 1 22 22 PRO HB3 H 1 1.936 0.00 . . . . . . . 111 PRO HB3 . 53489 1 165 . 1 . 1 22 22 PRO HG2 H 1 1.860 0.00 . . . . . . . 111 PRO HG2 . 53489 1 166 . 1 . 1 22 22 PRO HD3 H 1 3.490 0.00 . . . . . . . 111 PRO HD3 . 53489 1 167 . 1 . 1 22 22 PRO C C 13 176.728 0.05 . . . . . . . 111 PRO C . 53489 1 168 . 1 . 1 22 22 PRO CA C 13 63.018 0.04 . . . . . . . 111 PRO CA . 53489 1 169 . 1 . 1 22 22 PRO CB C 13 32.437 0.26 . . . . . . . 111 PRO CB . 53489 1 170 . 1 . 1 22 22 PRO CG C 13 26.925 0.00 . . . . . . . 111 PRO CG . 53489 1 171 . 1 . 1 22 22 PRO CD C 13 50.438 0.04 . . . . . . . 111 PRO CD . 53489 1 172 . 1 . 1 22 22 PRO N N 15 136.115 0.02 . . . . . . . 111 PRO N . 53489 1 173 . 1 . 1 23 23 LYS HA H 1 4.279 0.00 . . . . . . . 112 LYS HA . 53489 1 174 . 1 . 1 23 23 LYS C C 13 176.593 0.05 . . . . . . . 112 LYS C . 53489 1 175 . 1 . 1 23 23 LYS CA C 13 56.346 0.05 . . . . . . . 112 LYS CA . 53489 1 176 . 1 . 1 23 23 LYS CB C 13 32.947 0.07 . . . . . . . 112 LYS CB . 53489 1 177 . 1 . 1 23 23 LYS N N 15 121.438 0.04 . . . . . . . 112 LYS N . 53489 1 178 . 1 . 1 24 24 ILE HA H 1 4.171 0.00 . . . . . . . 113 ILE HA . 53489 1 179 . 1 . 1 24 24 ILE HG21 H 1 0.872 0.00 . . . . . . . 113 ILE HG2 . 53489 1 180 . 1 . 1 24 24 ILE HG22 H 1 0.872 0.00 . . . . . . . 113 ILE HG2 . 53489 1 181 . 1 . 1 24 24 ILE HG23 H 1 0.872 0.00 . . . . . . . 113 ILE HG2 . 53489 1 182 . 1 . 1 24 24 ILE C C 13 176.053 0.05 . . . . . . . 113 ILE C . 53489 1 183 . 1 . 1 24 24 ILE CA C 13 60.819 0.01 . . . . . . . 113 ILE CA . 53489 1 184 . 1 . 1 24 24 ILE CB C 13 38.852 0.11 . . . . . . . 113 ILE CB . 53489 1 185 . 1 . 1 24 24 ILE N N 15 121.941 0.03 . . . . . . . 113 ILE N . 53489 1 186 . 1 . 1 25 25 LYS HA H 1 4.291 0.01 . . . . . . . 114 LYS HA . 53489 1 187 . 1 . 1 25 25 LYS HE2 H 1 2.992 0.00 . . . . . . . 114 LYS HE2 . 53489 1 188 . 1 . 1 25 25 LYS C C 13 176.813 0.05 . . . . . . . 114 LYS C . 53489 1 189 . 1 . 1 25 25 LYS CA C 13 56.689 0.06 . . . . . . . 114 LYS CA . 53489 1 190 . 1 . 1 25 25 LYS CB C 13 32.901 0.05 . . . . . . . 114 LYS CB . 53489 1 191 . 1 . 1 25 25 LYS N N 15 125.674 0.03 . . . . . . . 114 LYS N . 53489 1 192 . 1 . 1 26 26 GLY HA2 H 1 3.949 0.00 . . . . . . . 115 GLY HA2 . 53489 1 193 . 1 . 1 26 26 GLY C C 13 173.789 0.18 . . . . . . . 115 GLY C . 53489 1 194 . 1 . 1 26 26 GLY CA C 13 45.148 0.06 . . . . . . . 115 GLY CA . 53489 1 195 . 1 . 1 26 26 GLY N N 15 110.526 0.04 . . . . . . . 115 GLY N . 53489 1 196 . 1 . 1 27 27 GLU HA H 1 4.273 0.00 . . . . . . . 116 GLU HA . 53489 1 197 . 1 . 1 27 27 GLU HB2 H 1 1.883 0.00 . . . . . . . 116 GLU HB2 . 53489 1 198 . 1 . 1 27 27 GLU HG3 H 1 2.183 0.00 . . . . . . . 116 GLU HG3 . 53489 1 199 . 1 . 1 27 27 GLU C C 13 175.864 0.05 . . . . . . . 116 GLU C . 53489 1 200 . 1 . 1 27 27 GLU CA C 13 56.306 0.02 . . . . . . . 116 GLU CA . 53489 1 201 . 1 . 1 27 27 GLU CB C 13 30.565 0.01 . . . . . . . 116 GLU CB . 53489 1 202 . 1 . 1 27 27 GLU N N 15 120.181 0.05 . . . . . . . 116 GLU N . 53489 1 203 . 1 . 1 28 28 HIS HA H 1 4.835 0.00 . . . . . . . 117 HIS HA . 53489 1 204 . 1 . 1 28 28 HIS HB3 H 1 3.050 0.00 . . . . . . . 117 HIS HB3 . 53489 1 205 . 1 . 1 28 28 HIS C C 13 174.071 0.04 . . . . . . . 117 HIS C . 53489 1 206 . 1 . 1 28 28 HIS CA C 13 54.508 0.06 . . . . . . . 117 HIS CA . 53489 1 207 . 1 . 1 28 28 HIS CB C 13 30.942 0.04 . . . . . . . 117 HIS CB . 53489 1 208 . 1 . 1 28 28 HIS N N 15 122.170 0.04 . . . . . . . 117 HIS N . 53489 1 209 . 1 . 1 29 29 PRO HA H 1 4.425 0.00 . . . . . . . 118 PRO HA . 53489 1 210 . 1 . 1 29 29 PRO HB2 H 1 2.267 0.00 . . . . . . . 118 PRO HB2 . 53489 1 211 . 1 . 1 29 29 PRO HB3 H 1 1.961 0.00 . . . . . . . 118 PRO HB3 . 53489 1 212 . 1 . 1 29 29 PRO HD2 H 1 3.710 0.00 . . . . . . . 118 PRO HD2 . 53489 1 213 . 1 . 1 29 29 PRO HD3 H 1 3.413 0.00 . . . . . . . 118 PRO HD3 . 53489 1 214 . 1 . 1 29 29 PRO C C 13 177.560 0.05 . . . . . . . 118 PRO C . 53489 1 215 . 1 . 1 29 29 PRO CA C 13 63.801 0.01 . . . . . . . 118 PRO CA . 53489 1 216 . 1 . 1 29 29 PRO CB C 13 31.808 0.05 . . . . . . . 118 PRO CB . 53489 1 217 . 1 . 1 29 29 PRO CG C 13 27.002 0.00 . . . . . . . 118 PRO CG . 53489 1 218 . 1 . 1 29 29 PRO CD C 13 50.731 0.05 . . . . . . . 118 PRO CD . 53489 1 219 . 1 . 1 29 29 PRO N N 15 137.602 0.03 . . . . . . . 118 PRO N . 53489 1 220 . 1 . 1 30 30 GLY HA2 H 1 3.963 0.00 . . . . . . . 119 GLY HA2 . 53489 1 221 . 1 . 1 30 30 GLY C C 13 174.086 0.05 . . . . . . . 119 GLY C . 53489 1 222 . 1 . 1 30 30 GLY CA C 13 45.349 0.03 . . . . . . . 119 GLY CA . 53489 1 223 . 1 . 1 30 30 GLY N N 15 109.543 0.02 . . . . . . . 119 GLY N . 53489 1 224 . 1 . 1 31 31 LEU HA H 1 4.411 0.01 . . . . . . . 120 LEU HA . 53489 1 225 . 1 . 1 31 31 LEU HB3 H 1 1.612 0.00 . . . . . . . 120 LEU HB3 . 53489 1 226 . 1 . 1 31 31 LEU HD21 H 1 0.879 0.00 . . . . . . . 120 LEU HD2 . 53489 1 227 . 1 . 1 31 31 LEU HD22 H 1 0.879 0.00 . . . . . . . 120 LEU HD2 . 53489 1 228 . 1 . 1 31 31 LEU HD23 H 1 0.879 0.00 . . . . . . . 120 LEU HD2 . 53489 1 229 . 1 . 1 31 31 LEU C C 13 177.377 0.05 . . . . . . . 120 LEU C . 53489 1 230 . 1 . 1 31 31 LEU CA C 13 55.175 0.05 . . . . . . . 120 LEU CA . 53489 1 231 . 1 . 1 31 31 LEU CB C 13 42.834 0.04 . . . . . . . 120 LEU CB . 53489 1 232 . 1 . 1 31 31 LEU N N 15 121.375 0.02 . . . . . . . 120 LEU N . 53489 1 233 . 1 . 1 32 32 SER HA H 1 4.530 0.01 . . . . . . . 121 SER HA . 53489 1 234 . 1 . 1 32 32 SER HB2 H 1 3.887 0.00 . . . . . . . 121 SER HB2 . 53489 1 235 . 1 . 1 32 32 SER C C 13 174.691 0.05 . . . . . . . 121 SER C . 53489 1 236 . 1 . 1 32 32 SER CA C 13 57.965 0.03 . . . . . . . 121 SER CA . 53489 1 237 . 1 . 1 32 32 SER CB C 13 64.010 0.04 . . . . . . . 121 SER CB . 53489 1 238 . 1 . 1 32 32 SER N N 15 117.167 0.02 . . . . . . . 121 SER N . 53489 1 239 . 1 . 1 33 33 ILE HA H 1 4.159 0.01 . . . . . . . 122 ILE HA . 53489 1 240 . 1 . 1 33 33 ILE HB H 1 1.891 0.00 . . . . . . . 122 ILE HB . 53489 1 241 . 1 . 1 33 33 ILE HG12 H 1 1.460 0.00 . . . . . . . 122 ILE HG12 . 53489 1 242 . 1 . 1 33 33 ILE HG13 H 1 1.186 0.00 . . . . . . . 122 ILE HG13 . 53489 1 243 . 1 . 1 33 33 ILE HG21 H 1 0.911 0.00 . . . . . . . 122 ILE HG2 . 53489 1 244 . 1 . 1 33 33 ILE HG22 H 1 0.911 0.00 . . . . . . . 122 ILE HG2 . 53489 1 245 . 1 . 1 33 33 ILE HG23 H 1 0.911 0.00 . . . . . . . 122 ILE HG2 . 53489 1 246 . 1 . 1 33 33 ILE C C 13 176.797 0.04 . . . . . . . 122 ILE C . 53489 1 247 . 1 . 1 33 33 ILE CA C 13 61.805 0.04 . . . . . . . 122 ILE CA . 53489 1 248 . 1 . 1 33 33 ILE CB C 13 38.563 0.01 . . . . . . . 122 ILE CB . 53489 1 249 . 1 . 1 33 33 ILE N N 15 122.043 0.06 . . . . . . . 122 ILE N . 53489 1 250 . 1 . 1 34 34 GLY HA2 H 1 3.931 0.00 . . . . . . . 123 GLY HA2 . 53489 1 251 . 1 . 1 34 34 GLY HA3 H 1 3.926 0.00 . . . . . . . 123 GLY HA3 . 53489 1 252 . 1 . 1 34 34 GLY C C 13 174.166 0.05 . . . . . . . 123 GLY C . 53489 1 253 . 1 . 1 34 34 GLY CA C 13 45.474 0.05 . . . . . . . 123 GLY CA . 53489 1 254 . 1 . 1 34 34 GLY N N 15 111.465 0.04 . . . . . . . 123 GLY N . 53489 1 255 . 1 . 1 35 35 ASP HA H 1 4.603 0.00 . . . . . . . 124 ASP HA . 53489 1 256 . 1 . 1 35 35 ASP C C 13 176.967 0.05 . . . . . . . 124 ASP C . 53489 1 257 . 1 . 1 35 35 ASP CA C 13 54.826 0.05 . . . . . . . 124 ASP CA . 53489 1 258 . 1 . 1 35 35 ASP CB C 13 41.207 0.01 . . . . . . . 124 ASP CB . 53489 1 259 . 1 . 1 35 35 ASP N N 15 120.871 0.02 . . . . . . . 124 ASP N . 53489 1 260 . 1 . 1 36 36 VAL HA H 1 3.970 0.00 . . . . . . . 125 VAL HA . 53489 1 261 . 1 . 1 36 36 VAL HB H 1 2.122 0.00 . . . . . . . 125 VAL HB . 53489 1 262 . 1 . 1 36 36 VAL HG11 H 1 0.941 0.00 . . . . . . . 125 VAL HG1 . 53489 1 263 . 1 . 1 36 36 VAL HG12 H 1 0.941 0.00 . . . . . . . 125 VAL HG1 . 53489 1 264 . 1 . 1 36 36 VAL HG13 H 1 0.941 0.00 . . . . . . . 125 VAL HG1 . 53489 1 265 . 1 . 1 36 36 VAL C C 13 176.405 0.05 . . . . . . . 125 VAL C . 53489 1 266 . 1 . 1 36 36 VAL CA C 13 63.286 0.06 . . . . . . . 125 VAL CA . 53489 1 267 . 1 . 1 36 36 VAL CB C 13 32.277 0.15 . . . . . . . 125 VAL CB . 53489 1 268 . 1 . 1 36 36 VAL N N 15 120.078 0.03 . . . . . . . 125 VAL N . 53489 1 269 . 1 . 1 37 37 ALA HA H 1 4.240 0.01 . . . . . . . 126 ALA HA . 53489 1 270 . 1 . 1 37 37 ALA HB1 H 1 1.386 0.00 . . . . . . . 126 ALA HB . 53489 1 271 . 1 . 1 37 37 ALA HB2 H 1 1.386 0.00 . . . . . . . 126 ALA HB . 53489 1 272 . 1 . 1 37 37 ALA HB3 H 1 1.386 0.00 . . . . . . . 126 ALA HB . 53489 1 273 . 1 . 1 37 37 ALA C C 13 178.192 0.05 . . . . . . . 126 ALA C . 53489 1 274 . 1 . 1 37 37 ALA CA C 13 53.074 0.15 . . . . . . . 126 ALA CA . 53489 1 275 . 1 . 1 37 37 ALA CB C 13 18.913 0.07 . . . . . . . 126 ALA CB . 53489 1 276 . 1 . 1 37 37 ALA N N 15 125.341 0.06 . . . . . . . 126 ALA N . 53489 1 277 . 1 . 1 38 38 LYS HA H 1 4.201 0.03 . . . . . . . 127 LYS HA . 53489 1 278 . 1 . 1 38 38 LYS C C 13 176.601 0.05 . . . . . . . 127 LYS C . 53489 1 279 . 1 . 1 38 38 LYS CA C 13 56.595 0.09 . . . . . . . 127 LYS CA . 53489 1 280 . 1 . 1 38 38 LYS CB C 13 32.880 0.00 . . . . . . . 127 LYS CB . 53489 1 281 . 1 . 1 38 38 LYS N N 15 119.797 0.04 . . . . . . . 127 LYS N . 53489 1 282 . 1 . 1 39 39 LYS HA H 1 4.245 0.02 . . . . . . . 128 LYS HA . 53489 1 283 . 1 . 1 39 39 LYS HB2 H 1 1.832 0.00 . . . . . . . 128 LYS HB2 . 53489 1 284 . 1 . 1 39 39 LYS HG2 H 1 1.445 0.00 . . . . . . . 128 LYS HG2 . 53489 1 285 . 1 . 1 39 39 LYS HD2 H 1 1.681 0.00 . . . . . . . 128 LYS HD2 . 53489 1 286 . 1 . 1 39 39 LYS HE2 H 1 2.990 0.00 . . . . . . . 128 LYS HE2 . 53489 1 287 . 1 . 1 39 39 LYS C C 13 177.227 0.05 . . . . . . . 128 LYS C . 53489 1 288 . 1 . 1 39 39 LYS CA C 13 56.783 0.05 . . . . . . . 128 LYS CA . 53489 1 289 . 1 . 1 39 39 LYS CB C 13 32.609 0.00 . . . . . . . 128 LYS CB . 53489 1 290 . 1 . 1 39 39 LYS N N 15 122.059 0.06 . . . . . . . 128 LYS N . 53489 1 291 . 1 . 1 40 40 LEU HA H 1 4.289 0.01 . . . . . . . 129 LEU HA . 53489 1 292 . 1 . 1 40 40 LEU C C 13 178.040 0.05 . . . . . . . 129 LEU C . 53489 1 293 . 1 . 1 40 40 LEU CA C 13 55.766 0.08 . . . . . . . 129 LEU CA . 53489 1 294 . 1 . 1 40 40 LEU CB C 13 42.144 0.05 . . . . . . . 129 LEU CB . 53489 1 295 . 1 . 1 40 40 LEU N N 15 122.519 0.05 . . . . . . . 129 LEU N . 53489 1 296 . 1 . 1 41 41 GLY HA2 H 1 3.952 0.00 . . . . . . . 130 GLY HA . 53489 1 297 . 1 . 1 41 41 GLY HA3 H 1 3.952 0.00 . . . . . . . 130 GLY HA . 53489 1 298 . 1 . 1 41 41 GLY C C 13 174.385 0.06 . . . . . . . 130 GLY C . 53489 1 299 . 1 . 1 41 41 GLY CA C 13 45.485 0.04 . . . . . . . 130 GLY CA . 53489 1 300 . 1 . 1 41 41 GLY N N 15 108.792 0.04 . . . . . . . 130 GLY N . 53489 1 301 . 1 . 1 42 42 GLU HA H 1 4.232 0.00 . . . . . . . 131 GLU HA . 53489 1 302 . 1 . 1 42 42 GLU HG3 H 1 2.231 0.00 . . . . . . . 131 GLU HG3 . 53489 1 303 . 1 . 1 42 42 GLU C C 13 176.848 0.05 . . . . . . . 131 GLU C . 53489 1 304 . 1 . 1 42 42 GLU CA C 13 56.839 0.02 . . . . . . . 131 GLU CA . 53489 1 305 . 1 . 1 42 42 GLU CB C 13 30.197 0.04 . . . . . . . 131 GLU CB . 53489 1 306 . 1 . 1 42 42 GLU N N 15 120.107 0.03 . . . . . . . 131 GLU N . 53489 1 307 . 1 . 1 43 43 SME HA H 1 4.406 0.00 . . . . . . . 132 MET HA . 53489 1 308 . 1 . 1 43 43 SME HG2 H 1 2.753 0.00 . . . . . . . 132 MET HG2 . 53489 1 309 . 1 . 1 43 43 SME C C 13 175.132 0.05 . . . . . . . 132 MET C . 53489 1 310 . 1 . 1 43 43 SME CA C 13 55.503 0.00 . . . . . . . 132 MET CA . 53489 1 311 . 1 . 1 43 43 SME CB C 13 26.371 0.03 . . . . . . . 132 MET CB . 53489 1 312 . 1 . 1 43 43 SME N N 15 119.283 0.03 . . . . . . . 132 MET N . 53489 1 313 . 1 . 1 44 44 TRP HA H 1 4.681 0.00 . . . . . . . 133 TRP HA . 53489 1 314 . 1 . 1 44 44 TRP HB2 H 1 3.299 0.00 . . . . . . . 133 TRP HB2 . 53489 1 315 . 1 . 1 44 44 TRP C C 13 175.784 0.05 . . . . . . . 133 TRP C . 53489 1 316 . 1 . 1 44 44 TRP CA C 13 57.261 0.03 . . . . . . . 133 TRP CA . 53489 1 317 . 1 . 1 44 44 TRP CB C 13 29.411 0.04 . . . . . . . 133 TRP CB . 53489 1 318 . 1 . 1 44 44 TRP N N 15 121.376 0.02 . . . . . . . 133 TRP N . 53489 1 319 . 1 . 1 45 45 ASN HA H 1 4.636 0.00 . . . . . . . 134 ASN HA . 53489 1 320 . 1 . 1 45 45 ASN HB3 H 1 2.608 0.00 . . . . . . . 134 ASN HB3 . 53489 1 321 . 1 . 1 45 45 ASN C C 13 174.657 0.05 . . . . . . . 134 ASN C . 53489 1 322 . 1 . 1 45 45 ASN CA C 13 53.102 0.09 . . . . . . . 134 ASN CA . 53489 1 323 . 1 . 1 45 45 ASN CB C 13 38.757 0.00 . . . . . . . 134 ASN CB . 53489 1 324 . 1 . 1 45 45 ASN N N 15 120.063 0.03 . . . . . . . 134 ASN N . 53489 1 325 . 1 . 1 46 46 ASN HA H 1 4.676 0.01 . . . . . . . 135 ASN HA . 53489 1 326 . 1 . 1 46 46 ASN HB2 H 1 2.800 0.00 . . . . . . . 135 ASN HB2 . 53489 1 327 . 1 . 1 46 46 ASN HB3 H 1 2.713 0.00 . . . . . . . 135 ASN HB3 . 53489 1 328 . 1 . 1 46 46 ASN C C 13 175.439 0.05 . . . . . . . 135 ASN C . 53489 1 329 . 1 . 1 46 46 ASN CA C 13 53.277 0.05 . . . . . . . 135 ASN CA . 53489 1 330 . 1 . 1 46 46 ASN CB C 13 38.775 0.02 . . . . . . . 135 ASN CB . 53489 1 331 . 1 . 1 46 46 ASN N N 15 119.309 0.02 . . . . . . . 135 ASN N . 53489 1 332 . 1 . 1 47 47 THR HA H 1 4.311 0.00 . . . . . . . 136 THR HA . 53489 1 333 . 1 . 1 47 47 THR HG21 H 1 1.203 0.00 . . . . . . . 136 THR HG2 . 53489 1 334 . 1 . 1 47 47 THR HG22 H 1 1.203 0.00 . . . . . . . 136 THR HG2 . 53489 1 335 . 1 . 1 47 47 THR HG23 H 1 1.203 0.00 . . . . . . . 136 THR HG2 . 53489 1 336 . 1 . 1 47 47 THR C C 13 174.388 0.05 . . . . . . . 136 THR C . 53489 1 337 . 1 . 1 47 47 THR CA C 13 62.091 0.04 . . . . . . . 136 THR CA . 53489 1 338 . 1 . 1 47 47 THR CB C 13 69.817 0.02 . . . . . . . 136 THR CB . 53489 1 339 . 1 . 1 47 47 THR N N 15 114.284 0.03 . . . . . . . 136 THR N . 53489 1 340 . 1 . 1 48 48 ALA HA H 1 4.323 0.00 . . . . . . . 137 ALA HA . 53489 1 341 . 1 . 1 48 48 ALA HB1 H 1 1.387 0.00 . . . . . . . 137 ALA HB . 53489 1 342 . 1 . 1 48 48 ALA HB2 H 1 1.387 0.00 . . . . . . . 137 ALA HB . 53489 1 343 . 1 . 1 48 48 ALA HB3 H 1 1.387 0.00 . . . . . . . 137 ALA HB . 53489 1 344 . 1 . 1 48 48 ALA C C 13 177.495 0.05 . . . . . . . 137 ALA C . 53489 1 345 . 1 . 1 48 48 ALA CA C 13 52.540 0.05 . . . . . . . 137 ALA CA . 53489 1 346 . 1 . 1 48 48 ALA CB C 13 19.205 0.01 . . . . . . . 137 ALA CB . 53489 1 347 . 1 . 1 48 48 ALA N N 15 126.197 0.02 . . . . . . . 137 ALA N . 53489 1 348 . 1 . 1 49 49 ALA HA H 1 4.277 0.01 . . . . . . . 138 ALA HA . 53489 1 349 . 1 . 1 49 49 ALA HB1 H 1 1.374 0.00 . . . . . . . 138 ALA HB . 53489 1 350 . 1 . 1 49 49 ALA HB2 H 1 1.374 0.00 . . . . . . . 138 ALA HB . 53489 1 351 . 1 . 1 49 49 ALA HB3 H 1 1.374 0.00 . . . . . . . 138 ALA HB . 53489 1 352 . 1 . 1 49 49 ALA C C 13 177.609 0.05 . . . . . . . 138 ALA C . 53489 1 353 . 1 . 1 49 49 ALA CA C 13 52.610 0.07 . . . . . . . 138 ALA CA . 53489 1 354 . 1 . 1 49 49 ALA CB C 13 19.211 0.07 . . . . . . . 138 ALA CB . 53489 1 355 . 1 . 1 49 49 ALA N N 15 123.004 0.01 . . . . . . . 138 ALA N . 53489 1 356 . 1 . 1 50 50 ASP HA H 1 4.577 0.00 . . . . . . . 139 ASP HA . 53489 1 357 . 1 . 1 50 50 ASP HB3 H 1 2.673 0.00 . . . . . . . 139 ASP HB3 . 53489 1 358 . 1 . 1 50 50 ASP C C 13 176.129 0.05 . . . . . . . 139 ASP C . 53489 1 359 . 1 . 1 50 50 ASP CA C 13 54.394 0.01 . . . . . . . 139 ASP CA . 53489 1 360 . 1 . 1 50 50 ASP CB C 13 41.261 0.01 . . . . . . . 139 ASP CB . 53489 1 361 . 1 . 1 50 50 ASP N N 15 119.198 0.02 . . . . . . . 139 ASP N . 53489 1 362 . 1 . 1 51 51 ASP HA H 1 4.573 0.00 . . . . . . . 140 ASP HA . 53489 1 363 . 1 . 1 51 51 ASP HB2 H 1 2.684 0.00 . . . . . . . 140 ASP HB2 . 53489 1 364 . 1 . 1 51 51 ASP C C 13 176.392 0.05 . . . . . . . 140 ASP C . 53489 1 365 . 1 . 1 51 51 ASP CA C 13 54.403 0.03 . . . . . . . 140 ASP CA . 53489 1 366 . 1 . 1 51 51 ASP CB C 13 40.989 0.06 . . . . . . . 140 ASP CB . 53489 1 367 . 1 . 1 51 51 ASP N N 15 120.506 0.03 . . . . . . . 140 ASP N . 53489 1 368 . 1 . 1 52 52 LYS HA H 1 4.314 0.00 . . . . . . . 141 LYS HA . 53489 1 369 . 1 . 1 52 52 LYS HG3 H 1 1.424 0.00 . . . . . . . 141 LYS HG3 . 53489 1 370 . 1 . 1 52 52 LYS HE2 H 1 3.005 0.00 . . . . . . . 141 LYS HE2 . 53489 1 371 . 1 . 1 52 52 LYS C C 13 176.637 0.05 . . . . . . . 141 LYS C . 53489 1 372 . 1 . 1 52 52 LYS CA C 13 56.130 0.00 . . . . . . . 141 LYS CA . 53489 1 373 . 1 . 1 52 52 LYS CB C 13 32.601 0.07 . . . . . . . 141 LYS CB . 53489 1 374 . 1 . 1 52 52 LYS N N 15 120.419 0.02 . . . . . . . 141 LYS N . 53489 1 375 . 1 . 1 53 53 GLN HA H 1 4.542 0.00 . . . . . . . 142 GLN HA . 53489 1 376 . 1 . 1 53 53 GLN HG2 H 1 2.373 0.00 . . . . . . . 142 GLN HG2 . 53489 1 377 . 1 . 1 53 53 GLN C C 13 174.314 0.04 . . . . . . . 142 GLN C . 53489 1 378 . 1 . 1 53 53 GLN CA C 13 54.104 0.03 . . . . . . . 142 GLN CA . 53489 1 379 . 1 . 1 53 53 GLN CB C 13 28.683 0.02 . . . . . . . 142 GLN CB . 53489 1 380 . 1 . 1 53 53 GLN N N 15 121.258 0.03 . . . . . . . 142 GLN N . 53489 1 381 . 1 . 1 54 54 PRO HA H 1 4.382 0.00 . . . . . . . 143 PRO HA . 53489 1 382 . 1 . 1 54 54 PRO HB2 H 1 2.255 0.00 . . . . . . . 143 PRO HB2 . 53489 1 383 . 1 . 1 54 54 PRO HB3 H 1 1.978 0.00 . . . . . . . 143 PRO HB3 . 53489 1 384 . 1 . 1 54 54 PRO HG3 H 1 1.829 0.00 . . . . . . . 143 PRO HG3 . 53489 1 385 . 1 . 1 54 54 PRO HD2 H 1 3.739 0.00 . . . . . . . 143 PRO HD2 . 53489 1 386 . 1 . 1 54 54 PRO HD3 H 1 3.609 0.00 . . . . . . . 143 PRO HD3 . 53489 1 387 . 1 . 1 54 54 PRO C C 13 177.026 0.05 . . . . . . . 143 PRO C . 53489 1 388 . 1 . 1 54 54 PRO CA C 13 63.610 0.02 . . . . . . . 143 PRO CA . 53489 1 389 . 1 . 1 54 54 PRO CB C 13 31.728 0.03 . . . . . . . 143 PRO CB . 53489 1 390 . 1 . 1 54 54 PRO CG C 13 27.419 0.00 . . . . . . . 143 PRO CG . 53489 1 391 . 1 . 1 54 54 PRO CD C 13 50.534 0.01 . . . . . . . 143 PRO CD . 53489 1 392 . 1 . 1 54 54 PRO N N 15 136.320 0.01 . . . . . . . 143 PRO N . 53489 1 393 . 1 . 1 55 55 TYR HA H 1 4.458 0.01 . . . . . . . 144 TYR HA . 53489 1 394 . 1 . 1 55 55 TYR HB2 H 1 3.043 0.00 . . . . . . . 144 TYR HB2 . 53489 1 395 . 1 . 1 55 55 TYR C C 13 176.100 0.09 . . . . . . . 144 TYR C . 53489 1 396 . 1 . 1 55 55 TYR CA C 13 58.496 0.03 . . . . . . . 144 TYR CA . 53489 1 397 . 1 . 1 55 55 TYR CB C 13 38.364 0.06 . . . . . . . 144 TYR CB . 53489 1 398 . 1 . 1 55 55 TYR N N 15 119.655 0.03 . . . . . . . 144 TYR N . 53489 1 399 . 1 . 1 56 56 GLU HA H 1 4.189 0.01 . . . . . . . 145 GLU HA . 53489 1 400 . 1 . 1 56 56 GLU C C 13 176.952 0.06 . . . . . . . 145 GLU C . 53489 1 401 . 1 . 1 56 56 GLU CA C 13 57.054 0.05 . . . . . . . 145 GLU CA . 53489 1 402 . 1 . 1 56 56 GLU CB C 13 30.201 0.05 . . . . . . . 145 GLU CB . 53489 1 403 . 1 . 1 56 56 GLU N N 15 121.739 0.06 . . . . . . . 145 GLU N . 53489 1 404 . 1 . 1 57 57 LYS HA H 1 4.225 0.00 . . . . . . . 146 LYS HA . 53489 1 405 . 1 . 1 57 57 LYS HE2 H 1 2.997 0.00 . . . . . . . 146 LYS HE2 . 53489 1 406 . 1 . 1 57 57 LYS C C 13 177.002 0.06 . . . . . . . 146 LYS C . 53489 1 407 . 1 . 1 57 57 LYS CA C 13 56.910 0.00 . . . . . . . 146 LYS CA . 53489 1 408 . 1 . 1 57 57 LYS CB C 13 32.536 0.00 . . . . . . . 146 LYS CB . 53489 1 409 . 1 . 1 57 57 LYS N N 15 120.997 0.02 . . . . . . . 146 LYS N . 53489 1 410 . 1 . 1 58 58 LYS HA H 1 4.212 0.00 . . . . . . . 147 LYS HA . 53489 1 411 . 1 . 1 58 58 LYS HB2 H 1 1.786 0.00 . . . . . . . 147 LYS HB2 . 53489 1 412 . 1 . 1 58 58 LYS HG3 H 1 1.416 0.00 . . . . . . . 147 LYS HG3 . 53489 1 413 . 1 . 1 58 58 LYS HD2 H 1 1.681 0.00 . . . . . . . 147 LYS HD2 . 53489 1 414 . 1 . 1 58 58 LYS HE2 H 1 2.979 0.00 . . . . . . . 147 LYS HE2 . 53489 1 415 . 1 . 1 58 58 LYS C C 13 176.844 0.05 . . . . . . . 147 LYS C . 53489 1 416 . 1 . 1 58 58 LYS CA C 13 56.996 0.00 . . . . . . . 147 LYS CA . 53489 1 417 . 1 . 1 58 58 LYS CB C 13 32.826 0.00 . . . . . . . 147 LYS CB . 53489 1 418 . 1 . 1 58 58 LYS N N 15 121.867 0.03 . . . . . . . 147 LYS N . 53489 1 419 . 1 . 1 59 59 ALA HA H 1 4.216 0.01 . . . . . . . 148 ALA HA . 53489 1 420 . 1 . 1 59 59 ALA HB1 H 1 1.371 0.00 . . . . . . . 148 ALA HB . 53489 1 421 . 1 . 1 59 59 ALA HB2 H 1 1.371 0.00 . . . . . . . 148 ALA HB . 53489 1 422 . 1 . 1 59 59 ALA HB3 H 1 1.371 0.00 . . . . . . . 148 ALA HB . 53489 1 423 . 1 . 1 59 59 ALA C C 13 178.067 0.05 . . . . . . . 148 ALA C . 53489 1 424 . 1 . 1 59 59 ALA CA C 13 52.970 0.05 . . . . . . . 148 ALA CA . 53489 1 425 . 1 . 1 59 59 ALA CB C 13 18.905 0.01 . . . . . . . 148 ALA CB . 53489 1 426 . 1 . 1 59 59 ALA N N 15 124.179 0.03 . . . . . . . 148 ALA N . 53489 1 427 . 1 . 1 60 60 ALA HA H 1 4.228 0.00 . . . . . . . 149 ALA HA . 53489 1 428 . 1 . 1 60 60 ALA HB1 H 1 1.408 0.00 . . . . . . . 149 ALA HB . 53489 1 429 . 1 . 1 60 60 ALA HB2 H 1 1.408 0.00 . . . . . . . 149 ALA HB . 53489 1 430 . 1 . 1 60 60 ALA HB3 H 1 1.408 0.00 . . . . . . . 149 ALA HB . 53489 1 431 . 1 . 1 60 60 ALA C C 13 178.366 0.05 . . . . . . . 149 ALA C . 53489 1 432 . 1 . 1 60 60 ALA CA C 13 53.110 0.03 . . . . . . . 149 ALA CA . 53489 1 433 . 1 . 1 60 60 ALA CB C 13 18.981 0.06 . . . . . . . 149 ALA CB . 53489 1 434 . 1 . 1 60 60 ALA N N 15 122.736 0.03 . . . . . . . 149 ALA N . 53489 1 435 . 1 . 1 61 61 LYS HA H 1 4.241 0.02 . . . . . . . 150 LYS HA . 53489 1 436 . 1 . 1 61 61 LYS HE2 H 1 2.958 0.00 . . . . . . . 150 LYS HE2 . 53489 1 437 . 1 . 1 61 61 LYS C C 13 176.919 0.05 . . . . . . . 150 LYS C . 53489 1 438 . 1 . 1 61 61 LYS CA C 13 56.656 0.12 . . . . . . . 150 LYS CA . 53489 1 439 . 1 . 1 61 61 LYS CB C 13 32.708 0.04 . . . . . . . 150 LYS CB . 53489 1 440 . 1 . 1 61 61 LYS N N 15 119.650 0.03 . . . . . . . 150 LYS N . 53489 1 441 . 1 . 1 62 62 LEU HA H 1 4.277 0.00 . . . . . . . 151 LEU HA . 53489 1 442 . 1 . 1 62 62 LEU HB2 H 1 1.696 0.00 . . . . . . . 151 LEU HB2 . 53489 1 443 . 1 . 1 62 62 LEU HB3 H 1 1.583 0.00 . . . . . . . 151 LEU HB3 . 53489 1 444 . 1 . 1 62 62 LEU HD21 H 1 0.912 0.00 . . . . . . . 151 LEU HD2 . 53489 1 445 . 1 . 1 62 62 LEU HD22 H 1 0.912 0.00 . . . . . . . 151 LEU HD2 . 53489 1 446 . 1 . 1 62 62 LEU HD23 H 1 0.912 0.00 . . . . . . . 151 LEU HD2 . 53489 1 447 . 1 . 1 62 62 LEU C C 13 177.706 0.05 . . . . . . . 151 LEU C . 53489 1 448 . 1 . 1 62 62 LEU CA C 13 55.784 0.11 . . . . . . . 151 LEU CA . 53489 1 449 . 1 . 1 62 62 LEU CB C 13 42.267 0.06 . . . . . . . 151 LEU CB . 53489 1 450 . 1 . 1 62 62 LEU N N 15 122.498 0.08 . . . . . . . 151 LEU N . 53489 1 451 . 1 . 1 63 63 LYS HA H 1 4.229 0.00 . . . . . . . 152 LYS HA . 53489 1 452 . 1 . 1 63 63 LYS CA C 13 57.148 0.08 . . . . . . . 152 LYS CA . 53489 1 453 . 1 . 1 63 63 LYS CB C 13 32.853 0.00 . . . . . . . 152 LYS CB . 53489 1 454 . 1 . 1 63 63 LYS N N 15 121.385 0.02 . . . . . . . 152 LYS N . 53489 1 455 . 1 . 1 64 64 GLU HA H 1 4.467 0.00 . . . . . . . 153 GLU HA . 53489 1 456 . 1 . 1 64 64 GLU C C 13 176.120 0.08 . . . . . . . 153 GLU C . 53489 1 457 . 1 . 1 64 64 GLU CA C 13 58.582 0.00 . . . . . . . 153 GLU CA . 53489 1 458 . 1 . 1 65 65 LYS HA H 1 4.172 0.00 . . . . . . . 154 LYS HA . 53489 1 459 . 1 . 1 65 65 LYS HB2 H 1 1.741 0.00 . . . . . . . 154 LYS HB2 . 53489 1 460 . 1 . 1 65 65 LYS HG3 H 1 1.325 0.00 . . . . . . . 154 LYS HG3 . 53489 1 461 . 1 . 1 65 65 LYS HD2 H 1 1.642 0.00 . . . . . . . 154 LYS HD2 . 53489 1 462 . 1 . 1 65 65 LYS HE2 H 1 2.965 0.00 . . . . . . . 154 LYS HE2 . 53489 1 463 . 1 . 1 65 65 LYS C C 13 176.586 0.05 . . . . . . . 154 LYS C . 53489 1 464 . 1 . 1 65 65 LYS CA C 13 57.132 0.08 . . . . . . . 154 LYS CA . 53489 1 465 . 1 . 1 65 65 LYS CB C 13 32.791 0.00 . . . . . . . 154 LYS CB . 53489 1 466 . 1 . 1 65 65 LYS N N 15 121.469 0.09 . . . . . . . 154 LYS N . 53489 1 467 . 1 . 1 66 66 TYR HA H 1 4.552 0.00 . . . . . . . 155 TYR HA . 53489 1 468 . 1 . 1 66 66 TYR HB2 H 1 3.109 0.00 . . . . . . . 155 TYR HB2 . 53489 1 469 . 1 . 1 66 66 TYR HB3 H 1 2.995 0.00 . . . . . . . 155 TYR HB3 . 53489 1 470 . 1 . 1 66 66 TYR C C 13 176.249 0.05 . . . . . . . 155 TYR C . 53489 1 471 . 1 . 1 66 66 TYR CA C 13 58.342 0.04 . . . . . . . 155 TYR CA . 53489 1 472 . 1 . 1 66 66 TYR CB C 13 38.531 0.02 . . . . . . . 155 TYR CB . 53489 1 473 . 1 . 1 66 66 TYR N N 15 120.307 0.04 . . . . . . . 155 TYR N . 53489 1 474 . 1 . 1 67 67 GLU HA H 1 4.245 0.04 . . . . . . . 156 GLU HA . 53489 1 475 . 1 . 1 67 67 GLU HB3 H 1 1.430 0.00 . . . . . . . 156 GLU HB3 . 53489 1 476 . 1 . 1 67 67 GLU HG3 H 1 1.688 0.00 . . . . . . . 156 GLU HG3 . 53489 1 477 . 1 . 1 67 67 GLU C C 13 176.788 0.05 . . . . . . . 156 GLU C . 53489 1 478 . 1 . 1 67 67 GLU CA C 13 56.963 0.19 . . . . . . . 156 GLU CA . 53489 1 479 . 1 . 1 67 67 GLU CB C 13 30.096 0.00 . . . . . . . 156 GLU CB . 53489 1 480 . 1 . 1 67 67 GLU N N 15 121.458 0.03 . . . . . . . 156 GLU N . 53489 1 481 . 1 . 1 68 68 LYS HA H 1 4.215 0.03 . . . . . . . 157 LYS HA . 53489 1 482 . 1 . 1 68 68 LYS HE2 H 1 2.990 0.00 . . . . . . . 157 LYS HE2 . 53489 1 483 . 1 . 1 68 68 LYS C C 13 176.921 0.05 . . . . . . . 157 LYS C . 53489 1 484 . 1 . 1 68 68 LYS CA C 13 57.268 0.00 . . . . . . . 157 LYS CA . 53489 1 485 . 1 . 1 68 68 LYS CB C 13 32.820 0.00 . . . . . . . 157 LYS CB . 53489 1 486 . 1 . 1 68 68 LYS N N 15 122.403 0.08 . . . . . . . 157 LYS N . 53489 1 487 . 1 . 1 69 69 ASP HA H 1 4.592 0.00 . . . . . . . 158 ASP HA . 53489 1 488 . 1 . 1 69 69 ASP HB2 H 1 2.700 0.00 . . . . . . . 158 ASP HB2 . 53489 1 489 . 1 . 1 69 69 ASP C C 13 177.040 0.05 . . . . . . . 158 ASP C . 53489 1 490 . 1 . 1 69 69 ASP CA C 13 54.930 0.02 . . . . . . . 158 ASP CA . 53489 1 491 . 1 . 1 69 69 ASP CB C 13 40.983 0.11 . . . . . . . 158 ASP CB . 53489 1 492 . 1 . 1 69 69 ASP N N 15 121.068 0.03 . . . . . . . 158 ASP N . 53489 1 493 . 1 . 1 70 70 ILE HA H 1 4.061 0.01 . . . . . . . 159 ILE HA . 53489 1 494 . 1 . 1 70 70 ILE HB H 1 1.891 0.00 . . . . . . . 159 ILE HB . 53489 1 495 . 1 . 1 70 70 ILE HG21 H 1 0.885 0.00 . . . . . . . 159 ILE HG2 . 53489 1 496 . 1 . 1 70 70 ILE HG22 H 1 0.885 0.00 . . . . . . . 159 ILE HG2 . 53489 1 497 . 1 . 1 70 70 ILE HG23 H 1 0.885 0.00 . . . . . . . 159 ILE HG2 . 53489 1 498 . 1 . 1 70 70 ILE C C 13 176.851 0.05 . . . . . . . 159 ILE C . 53489 1 499 . 1 . 1 70 70 ILE CA C 13 62.125 0.03 . . . . . . . 159 ILE CA . 53489 1 500 . 1 . 1 70 70 ILE CB C 13 38.215 0.00 . . . . . . . 159 ILE CB . 53489 1 501 . 1 . 1 70 70 ILE N N 15 120.682 0.02 . . . . . . . 159 ILE N . 53489 1 502 . 1 . 1 71 71 ALA HA H 1 4.186 0.00 . . . . . . . 160 ALA HA . 53489 1 503 . 1 . 1 71 71 ALA HB1 H 1 1.400 0.00 . . . . . . . 160 ALA HB . 53489 1 504 . 1 . 1 71 71 ALA HB2 H 1 1.400 0.00 . . . . . . . 160 ALA HB . 53489 1 505 . 1 . 1 71 71 ALA HB3 H 1 1.400 0.00 . . . . . . . 160 ALA HB . 53489 1 506 . 1 . 1 71 71 ALA C C 13 178.534 0.04 . . . . . . . 160 ALA C . 53489 1 507 . 1 . 1 71 71 ALA CA C 13 53.481 0.02 . . . . . . . 160 ALA CA . 53489 1 508 . 1 . 1 71 71 ALA CB C 13 18.592 0.01 . . . . . . . 160 ALA CB . 53489 1 509 . 1 . 1 71 71 ALA N N 15 125.604 0.02 . . . . . . . 160 ALA N . 53489 1 510 . 1 . 1 72 72 ALA HA H 1 4.194 0.00 . . . . . . . 161 ALA HA . 53489 1 511 . 1 . 1 72 72 ALA HB1 H 1 1.346 0.00 . . . . . . . 161 ALA HB . 53489 1 512 . 1 . 1 72 72 ALA HB2 H 1 1.346 0.00 . . . . . . . 161 ALA HB . 53489 1 513 . 1 . 1 72 72 ALA HB3 H 1 1.346 0.00 . . . . . . . 161 ALA HB . 53489 1 514 . 1 . 1 72 72 ALA C C 13 178.289 0.05 . . . . . . . 161 ALA C . 53489 1 515 . 1 . 1 72 72 ALA CA C 13 53.335 0.10 . . . . . . . 161 ALA CA . 53489 1 516 . 1 . 1 72 72 ALA CB C 13 18.680 0.06 . . . . . . . 161 ALA CB . 53489 1 517 . 1 . 1 72 72 ALA N N 15 121.400 0.01 . . . . . . . 161 ALA N . 53489 1 518 . 1 . 1 73 73 TYR HA H 1 4.454 0.00 . . . . . . . 162 TYR HA . 53489 1 519 . 1 . 1 73 73 TYR HB2 H 1 3.066 0.00 . . . . . . . 162 TYR HB2 . 53489 1 520 . 1 . 1 73 73 TYR C C 13 176.411 0.05 . . . . . . . 162 TYR C . 53489 1 521 . 1 . 1 73 73 TYR CA C 13 58.608 0.06 . . . . . . . 162 TYR CA . 53489 1 522 . 1 . 1 73 73 TYR CB C 13 38.271 0.02 . . . . . . . 162 TYR CB . 53489 1 523 . 1 . 1 73 73 TYR N N 15 118.326 0.01 . . . . . . . 162 TYR N . 53489 1 524 . 1 . 1 74 74 ARG HA H 1 4.207 0.00 . . . . . . . 163 ARG HA . 53489 1 525 . 1 . 1 74 74 ARG HB3 H 1 1.770 0.00 . . . . . . . 163 ARG HB3 . 53489 1 526 . 1 . 1 74 74 ARG HG2 H 1 1.604 0.00 . . . . . . . 163 ARG HG2 . 53489 1 527 . 1 . 1 74 74 ARG HD2 H 1 3.178 0.00 . . . . . . . 163 ARG HD2 . 53489 1 528 . 1 . 1 74 74 ARG C C 13 176.066 0.04 . . . . . . . 163 ARG C . 53489 1 529 . 1 . 1 74 74 ARG CA C 13 56.409 0.05 . . . . . . . 163 ARG CA . 53489 1 530 . 1 . 1 74 74 ARG CB C 13 30.686 0.04 . . . . . . . 163 ARG CB . 53489 1 531 . 1 . 1 74 74 ARG N N 15 121.844 0.04 . . . . . . . 163 ARG N . 53489 1 532 . 1 . 1 75 75 ALA HA H 1 4.250 0.01 . . . . . . . 164 ALA HA . 53489 1 533 . 1 . 1 75 75 ALA HB1 H 1 1.410 0.00 . . . . . . . 164 ALA HB . 53489 1 534 . 1 . 1 75 75 ALA HB2 H 1 1.410 0.00 . . . . . . . 164 ALA HB . 53489 1 535 . 1 . 1 75 75 ALA HB3 H 1 1.410 0.00 . . . . . . . 164 ALA HB . 53489 1 536 . 1 . 1 75 75 ALA C C 13 177.802 0.05 . . . . . . . 164 ALA C . 53489 1 537 . 1 . 1 75 75 ALA CA C 13 52.678 0.08 . . . . . . . 164 ALA CA . 53489 1 538 . 1 . 1 75 75 ALA CB C 13 19.102 0.05 . . . . . . . 164 ALA CB . 53489 1 539 . 1 . 1 75 75 ALA N N 15 124.092 0.03 . . . . . . . 164 ALA N . 53489 1 540 . 1 . 1 76 76 LYS HA H 1 4.277 0.01 . . . . . . . 165 LYS HA . 53489 1 541 . 1 . 1 76 76 LYS HE2 H 1 2.998 0.00 . . . . . . . 165 LYS HE2 . 53489 1 542 . 1 . 1 76 76 LYS C C 13 177.125 0.05 . . . . . . . 165 LYS C . 53489 1 543 . 1 . 1 76 76 LYS CA C 13 56.458 0.16 . . . . . . . 165 LYS CA . 53489 1 544 . 1 . 1 76 76 LYS CB C 13 32.914 0.13 . . . . . . . 165 LYS CB . 53489 1 545 . 1 . 1 76 76 LYS N N 15 119.962 0.15 . . . . . . . 165 LYS N . 53489 1 546 . 1 . 1 77 77 GLY HA2 H 1 3.937 0.00 . . . . . . . 166 GLY HA . 53489 1 547 . 1 . 1 77 77 GLY HA3 H 1 3.937 0.00 . . . . . . . 166 GLY HA . 53489 1 548 . 1 . 1 77 77 GLY C C 13 173.612 0.05 . . . . . . . 166 GLY C . 53489 1 549 . 1 . 1 77 77 GLY CA C 13 45.097 0.04 . . . . . . . 166 GLY CA . 53489 1 550 . 1 . 1 77 77 GLY N N 15 109.460 0.03 . . . . . . . 166 GLY N . 53489 1 551 . 1 . 1 78 78 LYS HA H 1 4.614 0.00 . . . . . . . 167 LYS HA . 53489 1 552 . 1 . 1 78 78 LYS HE2 H 1 3.018 0.00 . . . . . . . 167 LYS HE2 . 53489 1 553 . 1 . 1 78 78 LYS C C 13 174.806 0.04 . . . . . . . 167 LYS C . 53489 1 554 . 1 . 1 78 78 LYS CA C 13 54.196 0.04 . . . . . . . 167 LYS CA . 53489 1 555 . 1 . 1 78 78 LYS CB C 13 32.345 0.26 . . . . . . . 167 LYS CB . 53489 1 556 . 1 . 1 78 78 LYS N N 15 121.710 0.02 . . . . . . . 167 LYS N . 53489 1 557 . 1 . 1 79 79 PRO HA H 1 4.418 0.00 . . . . . . . 168 PRO HA . 53489 1 558 . 1 . 1 79 79 PRO HB2 H 1 2.291 0.00 . . . . . . . 168 PRO HB2 . 53489 1 559 . 1 . 1 79 79 PRO HB3 H 1 2.013 0.00 . . . . . . . 168 PRO HB3 . 53489 1 560 . 1 . 1 79 79 PRO HG3 H 1 1.944 0.00 . . . . . . . 168 PRO HG3 . 53489 1 561 . 1 . 1 79 79 PRO HD2 H 1 3.812 0.00 . . . . . . . 168 PRO HD2 . 53489 1 562 . 1 . 1 79 79 PRO HD3 H 1 3.655 0.00 . . . . . . . 168 PRO HD3 . 53489 1 563 . 1 . 1 79 79 PRO C C 13 176.799 0.04 . . . . . . . 168 PRO C . 53489 1 564 . 1 . 1 79 79 PRO CA C 13 63.439 0.03 . . . . . . . 168 PRO CA . 53489 1 565 . 1 . 1 79 79 PRO CB C 13 31.938 0.01 . . . . . . . 168 PRO CB . 53489 1 566 . 1 . 1 79 79 PRO CG C 13 27.187 0.00 . . . . . . . 168 PRO CG . 53489 1 567 . 1 . 1 79 79 PRO CD C 13 50.645 0.01 . . . . . . . 168 PRO CD . 53489 1 568 . 1 . 1 79 79 PRO N N 15 137.097 0.01 . . . . . . . 168 PRO N . 53489 1 569 . 1 . 1 80 80 ASP HA H 1 4.540 0.00 . . . . . . . 169 ASP HA . 53489 1 570 . 1 . 1 80 80 ASP HB3 H 1 2.658 0.00 . . . . . . . 169 ASP HB3 . 53489 1 571 . 1 . 1 80 80 ASP C C 13 176.349 0.05 . . . . . . . 169 ASP C . 53489 1 572 . 1 . 1 80 80 ASP CA C 13 54.358 0.05 . . . . . . . 169 ASP CA . 53489 1 573 . 1 . 1 80 80 ASP CB C 13 41.145 0.03 . . . . . . . 169 ASP CB . 53489 1 574 . 1 . 1 80 80 ASP N N 15 120.315 0.03 . . . . . . . 169 ASP N . 53489 1 575 . 1 . 1 81 81 ALA HA H 1 4.252 0.00 . . . . . . . 170 ALA HA . 53489 1 576 . 1 . 1 81 81 ALA HB1 H 1 1.405 0.00 . . . . . . . 170 ALA HB . 53489 1 577 . 1 . 1 81 81 ALA HB2 H 1 1.405 0.00 . . . . . . . 170 ALA HB . 53489 1 578 . 1 . 1 81 81 ALA HB3 H 1 1.405 0.00 . . . . . . . 170 ALA HB . 53489 1 579 . 1 . 1 81 81 ALA C C 13 177.701 0.05 . . . . . . . 170 ALA C . 53489 1 580 . 1 . 1 81 81 ALA CA C 13 52.863 0.07 . . . . . . . 170 ALA CA . 53489 1 581 . 1 . 1 81 81 ALA CB C 13 19.199 0.03 . . . . . . . 170 ALA CB . 53489 1 582 . 1 . 1 81 81 ALA N N 15 124.610 0.02 . . . . . . . 170 ALA N . 53489 1 583 . 1 . 1 82 82 ALA HA H 1 4.278 0.01 . . . . . . . 171 ALA HA . 53489 1 584 . 1 . 1 82 82 ALA HB1 H 1 1.397 0.00 . . . . . . . 171 ALA HB . 53489 1 585 . 1 . 1 82 82 ALA HB2 H 1 1.397 0.00 . . . . . . . 171 ALA HB . 53489 1 586 . 1 . 1 82 82 ALA HB3 H 1 1.397 0.00 . . . . . . . 171 ALA HB . 53489 1 587 . 1 . 1 82 82 ALA C C 13 177.914 0.05 . . . . . . . 171 ALA C . 53489 1 588 . 1 . 1 82 82 ALA CA C 13 52.718 0.07 . . . . . . . 171 ALA CA . 53489 1 589 . 1 . 1 82 82 ALA CB C 13 19.179 0.12 . . . . . . . 171 ALA CB . 53489 1 590 . 1 . 1 82 82 ALA N N 15 122.198 0.01 . . . . . . . 171 ALA N . 53489 1 591 . 1 . 1 83 83 LYS HA H 1 4.302 0.01 . . . . . . . 172 LYS HA . 53489 1 592 . 1 . 1 83 83 LYS HE2 H 1 3.008 0.00 . . . . . . . 172 LYS HE2 . 53489 1 593 . 1 . 1 83 83 LYS C C 13 176.519 0.05 . . . . . . . 172 LYS C . 53489 1 594 . 1 . 1 83 83 LYS CA C 13 56.233 0.09 . . . . . . . 172 LYS CA . 53489 1 595 . 1 . 1 83 83 LYS CB C 13 32.929 0.04 . . . . . . . 172 LYS CB . 53489 1 596 . 1 . 1 83 83 LYS N N 15 120.009 0.14 . . . . . . . 172 LYS N . 53489 1 597 . 1 . 1 84 84 LYS HA H 1 4.309 0.01 . . . . . . . 173 LYS HA . 53489 1 598 . 1 . 1 84 84 LYS HE2 H 1 3.009 0.00 . . . . . . . 173 LYS HE2 . 53489 1 599 . 1 . 1 84 84 LYS C C 13 176.991 0.05 . . . . . . . 173 LYS C . 53489 1 600 . 1 . 1 84 84 LYS CA C 13 56.486 0.09 . . . . . . . 173 LYS CA . 53489 1 601 . 1 . 1 84 84 LYS CB C 13 33.024 0.03 . . . . . . . 173 LYS CB . 53489 1 602 . 1 . 1 84 84 LYS N N 15 122.443 0.02 . . . . . . . 173 LYS N . 53489 1 603 . 1 . 1 85 85 GLY HA2 H 1 3.977 0.00 . . . . . . . 174 GLY HA2 . 53489 1 604 . 1 . 1 85 85 GLY C C 13 173.832 0.05 . . . . . . . 174 GLY C . 53489 1 605 . 1 . 1 85 85 GLY CA C 13 45.280 0.04 . . . . . . . 174 GLY CA . 53489 1 606 . 1 . 1 85 85 GLY N N 15 110.330 0.06 . . . . . . . 174 GLY N . 53489 1 607 . 1 . 1 86 86 VAL HA H 1 4.173 0.00 . . . . . . . 175 VAL HA . 53489 1 608 . 1 . 1 86 86 VAL HB H 1 2.114 0.00 . . . . . . . 175 VAL HB . 53489 1 609 . 1 . 1 86 86 VAL HG11 H 1 0.939 0.00 . . . . . . . 175 VAL HG1 . 53489 1 610 . 1 . 1 86 86 VAL HG12 H 1 0.939 0.00 . . . . . . . 175 VAL HG1 . 53489 1 611 . 1 . 1 86 86 VAL HG13 H 1 0.939 0.00 . . . . . . . 175 VAL HG1 . 53489 1 612 . 1 . 1 86 86 VAL C C 13 175.443 0.05 . . . . . . . 175 VAL C . 53489 1 613 . 1 . 1 86 86 VAL CA C 13 62.525 0.07 . . . . . . . 175 VAL CA . 53489 1 614 . 1 . 1 86 86 VAL CB C 13 32.781 0.21 . . . . . . . 175 VAL CB . 53489 1 615 . 1 . 1 86 86 VAL N N 15 119.496 0.01 . . . . . . . 175 VAL N . 53489 1 616 . 1 . 1 87 87 VAL HA H 1 4.049 0.00 . . . . . . . 176 VAL HA . 53489 1 617 . 1 . 1 87 87 VAL CA C 13 63.663 0.07 . . . . . . . 176 VAL CA . 53489 1 618 . 1 . 1 87 87 VAL CB C 13 33.082 0.00 . . . . . . . 176 VAL CB . 53489 1 619 . 1 . 1 87 87 VAL N N 15 127.223 0.01 . . . . . . . 176 VAL N . 53489 1 stop_ save_