data_17757 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17757 _Entry.Title ; Backbone 1H and 13C Chemical Shift Assignments of human prion protein (residues 121-230) in its reduced state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-05 _Entry.Accession_date 2011-07-05 _Entry.Last_release_date 2011-07-05 _Entry.Original_release_date 2011-07-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Harald Schwalbe . . . . 17757 2 Kai Schlepckow . . . . 17757 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Schwalbe group, Goethe University Frankfurt' . 17757 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17757 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 257 17757 '1H chemical shifts' 174 17757 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 . . 2011-07-14 . original BMRB . 17757 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17756 'HuPrP(121-230) oxidized' 17757 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17757 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19882604 _Citation.Full_citation . _Citation.Title ; Unfolded-state Structure and Dynamics Influence Fibril Formation of Human Prion Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed.' _Citation.Journal_name_full . _Citation.Journal_volume 48 _Citation.Journal_issue 50 _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 9452 _Citation.Page_last 9456 _Citation.Year 2009 _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 Christian Gerum . . . . 17757 1 2 Robert Silvers . . . . 17757 1 3 Julia Wirmer-Bartoschek . . . . 17757 1 4 Harald Schwalbe . . . . 17757 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'prion protein' 17757 1 'unfolded state' 17757 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17757 _Assembly.ID 1 _Assembly.Name 'human prion protein (residues 121-230)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'human prion protein (residues 121-230)' 1 $hPrP(121-230) A . yes denatured no no . . . 17757 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hPrP(121-230) _Entity.Sf_category entity _Entity.Sf_framecode hPrP(121-230) _Entity.Entry_ID 17757 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hPrP(121-230) _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 ; GHMVVGGLGGYMLGSAMSRP IIHFGSDYEDRYYRENMHRY PNQVYYRPMDEYSNQNNFVH DXVNITIKQHTVTTTTKGEN FTETDVKMMERVVEQMXITQ YERESQAYYQRGS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Construct constitutes C-terminal domain (residues 121-230). First three residues are a remnant of the N-terminal (his)6 tag.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _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 other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 'Thiol groups of C179 and C214 have been methylated.' _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 . GLY . 17757 1 2 . HIS . 17757 1 3 . MET . 17757 1 4 121 VAL . 17757 1 5 122 VAL . 17757 1 6 123 GLY . 17757 1 7 124 GLY . 17757 1 8 125 LEU . 17757 1 9 126 GLY . 17757 1 10 127 GLY . 17757 1 11 128 TYR . 17757 1 12 129 MET . 17757 1 13 130 LEU . 17757 1 14 131 GLY . 17757 1 15 132 SER . 17757 1 16 133 ALA . 17757 1 17 134 MET . 17757 1 18 135 SER . 17757 1 19 136 ARG . 17757 1 20 137 PRO . 17757 1 21 138 ILE . 17757 1 22 139 ILE . 17757 1 23 140 HIS . 17757 1 24 141 PHE . 17757 1 25 142 GLY . 17757 1 26 143 SER . 17757 1 27 144 ASP . 17757 1 28 145 TYR . 17757 1 29 146 GLU . 17757 1 30 147 ASP . 17757 1 31 148 ARG . 17757 1 32 149 TYR . 17757 1 33 150 TYR . 17757 1 34 151 ARG . 17757 1 35 152 GLU . 17757 1 36 153 ASN . 17757 1 37 154 MET . 17757 1 38 155 HIS . 17757 1 39 156 ARG . 17757 1 40 157 TYR . 17757 1 41 158 PRO . 17757 1 42 159 ASN . 17757 1 43 160 GLN . 17757 1 44 161 VAL . 17757 1 45 162 TYR . 17757 1 46 163 TYR . 17757 1 47 164 ARG . 17757 1 48 165 PRO . 17757 1 49 166 MET . 17757 1 50 167 ASP . 17757 1 51 168 GLU . 17757 1 52 169 TYR . 17757 1 53 170 SER . 17757 1 54 171 ASN . 17757 1 55 172 GLN . 17757 1 56 173 ASN . 17757 1 57 174 ASN . 17757 1 58 175 PHE . 17757 1 59 176 VAL . 17757 1 60 177 HIS . 17757 1 61 178 ASP . 17757 1 62 179 SMC . 17757 1 63 180 VAL . 17757 1 64 181 ASN . 17757 1 65 182 ILE . 17757 1 66 183 THR . 17757 1 67 184 ILE . 17757 1 68 185 LYS . 17757 1 69 186 GLN . 17757 1 70 187 HIS . 17757 1 71 188 THR . 17757 1 72 189 VAL . 17757 1 73 190 THR . 17757 1 74 191 THR . 17757 1 75 192 THR . 17757 1 76 193 THR . 17757 1 77 194 LYS . 17757 1 78 195 GLY . 17757 1 79 196 GLU . 17757 1 80 197 ASN . 17757 1 81 198 PHE . 17757 1 82 199 THR . 17757 1 83 200 GLU . 17757 1 84 201 THR . 17757 1 85 202 ASP . 17757 1 86 203 VAL . 17757 1 87 204 LYS . 17757 1 88 205 MET . 17757 1 89 206 MET . 17757 1 90 207 GLU . 17757 1 91 208 ARG . 17757 1 92 209 VAL . 17757 1 93 210 VAL . 17757 1 94 211 GLU . 17757 1 95 212 GLN . 17757 1 96 213 MET . 17757 1 97 214 SMC . 17757 1 98 215 ILE . 17757 1 99 216 THR . 17757 1 100 217 GLN . 17757 1 101 218 TYR . 17757 1 102 219 GLU . 17757 1 103 220 ARG . 17757 1 104 221 GLU . 17757 1 105 222 SER . 17757 1 106 223 GLN . 17757 1 107 224 ALA . 17757 1 108 225 TYR . 17757 1 109 226 TYR . 17757 1 110 227 GLN . 17757 1 111 228 ARG . 17757 1 112 229 GLY . 17757 1 113 230 SER . 17757 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 17757 1 . HIS 2 2 17757 1 . MET 3 3 17757 1 . VAL 4 4 17757 1 . VAL 5 5 17757 1 . GLY 6 6 17757 1 . GLY 7 7 17757 1 . LEU 8 8 17757 1 . GLY 9 9 17757 1 . GLY 10 10 17757 1 . TYR 11 11 17757 1 . MET 12 12 17757 1 . LEU 13 13 17757 1 . GLY 14 14 17757 1 . SER 15 15 17757 1 . ALA 16 16 17757 1 . MET 17 17 17757 1 . SER 18 18 17757 1 . ARG 19 19 17757 1 . PRO 20 20 17757 1 . ILE 21 21 17757 1 . ILE 22 22 17757 1 . HIS 23 23 17757 1 . PHE 24 24 17757 1 . GLY 25 25 17757 1 . SER 26 26 17757 1 . ASP 27 27 17757 1 . TYR 28 28 17757 1 . GLU 29 29 17757 1 . ASP 30 30 17757 1 . ARG 31 31 17757 1 . TYR 32 32 17757 1 . TYR 33 33 17757 1 . ARG 34 34 17757 1 . GLU 35 35 17757 1 . ASN 36 36 17757 1 . MET 37 37 17757 1 . HIS 38 38 17757 1 . ARG 39 39 17757 1 . TYR 40 40 17757 1 . PRO 41 41 17757 1 . ASN 42 42 17757 1 . GLN 43 43 17757 1 . VAL 44 44 17757 1 . TYR 45 45 17757 1 . TYR 46 46 17757 1 . ARG 47 47 17757 1 . PRO 48 48 17757 1 . MET 49 49 17757 1 . ASP 50 50 17757 1 . GLU 51 51 17757 1 . TYR 52 52 17757 1 . SER 53 53 17757 1 . ASN 54 54 17757 1 . GLN 55 55 17757 1 . ASN 56 56 17757 1 . ASN 57 57 17757 1 . PHE 58 58 17757 1 . VAL 59 59 17757 1 . HIS 60 60 17757 1 . ASP 61 61 17757 1 . SMC 62 62 17757 1 . VAL 63 63 17757 1 . ASN 64 64 17757 1 . ILE 65 65 17757 1 . THR 66 66 17757 1 . ILE 67 67 17757 1 . LYS 68 68 17757 1 . GLN 69 69 17757 1 . HIS 70 70 17757 1 . THR 71 71 17757 1 . VAL 72 72 17757 1 . THR 73 73 17757 1 . THR 74 74 17757 1 . THR 75 75 17757 1 . THR 76 76 17757 1 . LYS 77 77 17757 1 . GLY 78 78 17757 1 . GLU 79 79 17757 1 . ASN 80 80 17757 1 . PHE 81 81 17757 1 . THR 82 82 17757 1 . GLU 83 83 17757 1 . THR 84 84 17757 1 . ASP 85 85 17757 1 . VAL 86 86 17757 1 . LYS 87 87 17757 1 . MET 88 88 17757 1 . MET 89 89 17757 1 . GLU 90 90 17757 1 . ARG 91 91 17757 1 . VAL 92 92 17757 1 . VAL 93 93 17757 1 . GLU 94 94 17757 1 . GLN 95 95 17757 1 . MET 96 96 17757 1 . SMC 97 97 17757 1 . ILE 98 98 17757 1 . THR 99 99 17757 1 . GLN 100 100 17757 1 . TYR 101 101 17757 1 . GLU 102 102 17757 1 . ARG 103 103 17757 1 . GLU 104 104 17757 1 . SER 105 105 17757 1 . GLN 106 106 17757 1 . ALA 107 107 17757 1 . TYR 108 108 17757 1 . TYR 109 109 17757 1 . GLN 110 110 17757 1 . ARG 111 111 17757 1 . GLY 112 112 17757 1 . SER 113 113 17757 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17757 _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 $hPrP(121-230) . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 17757 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 17757 _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 $hPrP(121-230) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pJC40(TEV) . . . 17757 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SMC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SMC _Chem_comp.Entry_ID 17757 _Chem_comp.ID SMC _Chem_comp.Provenance PDB _Chem_comp.Name S-METHYLCYSTEINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SMC _Chem_comp.PDB_code SMC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces CYM _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code SMC _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _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 'C4 H9 N O2 S' _Chem_comp.Formula_weight 135.185 _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 1CZI _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 CSCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17757 SMC CSC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17757 SMC CSC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 17757 SMC CSC[CH](N)C(O)=O SMILES CACTVS 3.341 17757 SMC IDIDJDIHTAOVLG-VKHMYHEASA-N InChIKey InChI 1.03 17757 SMC InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 17757 SMC O=C(O)C(N)CSC SMILES ACDLabs 10.04 17757 SMC 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-amino-3-methylsulfanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17757 SMC S-methyl-L-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 17757 SMC 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 no no . . . . 89.125 . 16.244 . 32.120 . -1.756 0.147 -0.531 1 . 17757 SMC CA CA CA CA . C . . R 0 . . . 1 no no . . . . 89.871 . 17.282 . 31.364 . -0.324 0.459 -0.633 2 . 17757 SMC CB CB CB CB . C . . N 0 . . . 1 no no . . . . 89.608 . 17.089 . 29.876 . 0.430 -0.233 0.503 3 . 17757 SMC SG SG SG SG . S . . N 0 . . . 1 no no . . . . 91.058 . 16.158 . 29.336 . -0.205 0.353 2.097 4 . 17757 SMC CS CS CS CS . C . . N 0 . . . 1 no no . . . . 91.343 . 16.417 . 27.571 . 0.840 -0.607 3.226 5 . 17757 SMC C C C C . C . . N 0 . . . 1 no no . . . . 89.258 . 18.656 . 31.701 . 0.203 -0.028 -1.957 6 . 17757 SMC O O O O . O . . N 0 . . . 1 no no . . . . 88.481 . 19.181 . 30.903 . -0.293 -0.993 -2.487 7 . 17757 SMC OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 89.536 . 19.272 . 32.813 . 1.226 0.609 -2.548 8 . 17757 SMC H H H 1HN . H . . N 0 . . . 1 no no . . . . 89.301 . 16.373 . 33.116 . -2.041 0.395 0.403 9 . 17757 SMC H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 89.344 . 15.299 . 31.804 . -1.840 -0.855 -0.604 10 . 17757 SMC HA HA HA HA . H . . N 0 . . . 1 no no . . . . 90.955 . 17.215 . 31.615 . -0.181 1.537 -0.559 11 . 17757 SMC HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 88.629 . 16.613 . 29.631 . 1.492 -0.002 0.427 12 . 17757 SMC HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 89.418 . 18.029 . 29.308 . 0.287 -1.311 0.429 13 . 17757 SMC HCS1 HCS1 HCS1 1HCS . H . . N 0 . . . 0 no no . . . . 92.238 . 15.842 . 27.237 . 0.579 -0.365 4.256 14 . 17757 SMC HCS2 HCS2 HCS2 2HCS . H . . N 0 . . . 0 no no . . . . 90.440 . 16.172 . 26.963 . 0.681 -1.671 3.051 15 . 17757 SMC HCS3 HCS3 HCS3 3HCS . H . . N 0 . . . 0 no no . . . . 91.424 . 17.499 . 27.316 . 1.887 -0.361 3.049 16 . 17757 SMC HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 89.158 . 20.118 . 33.020 . 1.564 0.296 -3.398 17 . 17757 SMC 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 no N 1 . 17757 SMC 2 . SING N H no N 2 . 17757 SMC 3 . SING N H2 no N 3 . 17757 SMC 4 . SING CA CB no N 4 . 17757 SMC 5 . SING CA C no N 5 . 17757 SMC 6 . SING CA HA no N 6 . 17757 SMC 7 . SING CB SG no N 7 . 17757 SMC 8 . SING CB HB2 no N 8 . 17757 SMC 9 . SING CB HB3 no N 9 . 17757 SMC 10 . SING SG CS no N 10 . 17757 SMC 11 . SING CS HCS1 no N 11 . 17757 SMC 12 . SING CS HCS2 no N 12 . 17757 SMC 13 . SING CS HCS3 no N 13 . 17757 SMC 14 . DOUB C O no N 14 . 17757 SMC 15 . SING C OXT no N 15 . 17757 SMC 16 . SING OXT HXT no N 16 . 17757 SMC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17757 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '8M urea pH 2' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 hPrP(121-230) '[U-13C; U-15N]' . . 1 $hPrP(121-230) . . . 0.2 0.5 mM . . . . 17757 1 2 TSP 'natural abundance' . . . . . . 1 . . mM . . . . 17757 1 3 urea 'natural abundance' . . . . . . 8 . . M . . . . 17757 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17757 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17757 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 17757 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 17757 1 pH 2.0 . pH 17757 1 pressure 1 . atm 17757 1 temperature 298 . K 17757 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17757 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17757 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17757 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17757 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17757 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17757 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 17757 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17757 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 17757 1 2 spectrometer_2 Bruker Avance . 600 . . . 17757 1 3 spectrometer_3 Bruker Avance . 700 . . . 17757 1 4 spectrometer_4 Bruker Avance . 800 . . . 17757 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17757 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17757 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17757 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17757 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17757 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17757 1 6 '3D HNN' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17757 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17757 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical shift referencing was done using TSP as DSS caused aggregation of hPrP(121-230).' 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 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.25144954 . . . . . 17757 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 17757 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17757 _Assigned_chem_shift_list.ID 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 $chemical_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 2 '3D HNCO' . . . 17757 1 3 '3D CBCA(CO)NH' . . . 17757 1 4 '3D HNCACB' . . . 17757 1 5 '3D HN(CA)CO' . . . 17757 1 6 '3D HNN' . . . 17757 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 VAL H H 1 8.569 0.05 . 1 . . . . 121 VAL H . 17757 1 2 . 1 1 4 4 VAL HA H 1 4.179 0.05 . 1 . . . . 121 VAL HA . 17757 1 3 . 1 1 4 4 VAL C C 13 176.117 0.2 . 1 . . . . 121 VAL C . 17757 1 4 . 1 1 4 4 VAL CA C 13 62.516 0.2 . 1 . . . . 121 VAL CA . 17757 1 5 . 1 1 4 4 VAL CB C 13 32.919 0.2 . 1 . . . . 121 VAL CB . 17757 1 6 . 1 1 5 5 VAL H H 1 8.357 0.05 . 1 . . . . 122 VAL H . 17757 1 7 . 1 1 5 5 VAL HA H 1 4.179 0.05 . 1 . . . . 122 VAL HA . 17757 1 8 . 1 1 5 5 VAL C C 13 176.444 0.2 . 1 . . . . 122 VAL C . 17757 1 9 . 1 1 5 5 VAL CA C 13 62.436 0.2 . 1 . . . . 122 VAL CA . 17757 1 10 . 1 1 5 5 VAL CB C 13 32.929 0.2 . 1 . . . . 122 VAL CB . 17757 1 11 . 1 1 6 6 GLY H H 1 8.471 0.05 . 1 . . . . 123 GLY H . 17757 1 12 . 1 1 6 6 GLY HA2 H 1 3.984 0.05 . 2 . . . . 123 GLY HA . 17757 1 13 . 1 1 6 6 GLY HA3 H 1 3.984 0.05 . 2 . . . . 123 GLY HA . 17757 1 14 . 1 1 6 6 GLY C C 13 174.406 0.2 . 1 . . . . 123 GLY C . 17757 1 15 . 1 1 6 6 GLY CA C 13 45.134 0.2 . 1 . . . . 123 GLY CA . 17757 1 16 . 1 1 7 7 GLY H H 1 8.244 0.05 . 1 . . . . 124 GLY H . 17757 1 17 . 1 1 7 7 GLY HA2 H 1 3.988 0.05 . 2 . . . . 124 GLY HA . 17757 1 18 . 1 1 7 7 GLY HA3 H 1 3.988 0.05 . 2 . . . . 124 GLY HA . 17757 1 19 . 1 1 7 7 GLY C C 13 174.258 0.2 . 1 . . . . 124 GLY C . 17757 1 20 . 1 1 7 7 GLY CA C 13 45.225 0.2 . 1 . . . . 124 GLY CA . 17757 1 21 . 1 1 8 8 LEU H H 1 8.258 0.05 . 1 . . . . 125 LEU H . 17757 1 22 . 1 1 8 8 LEU HA H 1 4.395 0.05 . 1 . . . . 125 LEU HA . 17757 1 23 . 1 1 8 8 LEU C C 13 178.074 0.2 . 1 . . . . 125 LEU C . 17757 1 24 . 1 1 8 8 LEU CA C 13 55.408 0.2 . 1 . . . . 125 LEU CA . 17757 1 25 . 1 1 8 8 LEU CB C 13 42.474 0.2 . 1 . . . . 125 LEU CB . 17757 1 26 . 1 1 9 9 GLY H H 1 8.462 0.05 . 1 . . . . 126 GLY H . 17757 1 27 . 1 1 9 9 GLY HA2 H 1 3.974 0.05 . 2 . . . . 126 GLY HA . 17757 1 28 . 1 1 9 9 GLY HA3 H 1 3.974 0.05 . 2 . . . . 126 GLY HA . 17757 1 29 . 1 1 9 9 GLY C C 13 174.497 0.2 . 1 . . . . 126 GLY C . 17757 1 30 . 1 1 9 9 GLY CA C 13 45.348 0.2 . 1 . . . . 126 GLY CA . 17757 1 31 . 1 1 10 10 GLY H H 1 8.235 0.05 . 1 . . . . 127 GLY H . 17757 1 32 . 1 1 10 10 GLY HA2 H 1 3.95 0.05 . 2 . . . . 127 GLY HA . 17757 1 33 . 1 1 10 10 GLY HA3 H 1 3.95 0.05 . 2 . . . . 127 GLY HA . 17757 1 34 . 1 1 10 10 GLY C C 13 173.87 0.2 . 1 . . . . 127 GLY C . 17757 1 35 . 1 1 10 10 GLY CA C 13 45.227 0.2 . 1 . . . . 127 GLY CA . 17757 1 36 . 1 1 11 11 TYR H H 1 8.138 0.05 . 1 . . . . 128 TYR H . 17757 1 37 . 1 1 11 11 TYR HA H 1 4.534 0.05 . 1 . . . . 128 TYR HA . 17757 1 38 . 1 1 11 11 TYR C C 13 175.969 0.2 . 1 . . . . 128 TYR C . 17757 1 39 . 1 1 11 11 TYR CA C 13 58.141 0.2 . 1 . . . . 128 TYR CA . 17757 1 40 . 1 1 11 11 TYR CB C 13 38.895 0.2 . 1 . . . . 128 TYR CB . 17757 1 41 . 1 1 12 12 MET HA H 1 4.527 0.05 . 1 . . . . 129 MET HA . 17757 1 42 . 1 1 13 13 LEU C C 13 177.781 0.2 . 1 . . . . 130 LEU C . 17757 1 43 . 1 1 13 13 LEU CA C 13 55.551 0.2 . 1 . . . . 130 LEU CA . 17757 1 44 . 1 1 13 13 LEU CB C 13 42.53 0.2 . 1 . . . . 130 LEU CB . 17757 1 45 . 1 1 14 14 GLY H H 1 8.509 0.05 . 1 . . . . 131 GLY H . 17757 1 46 . 1 1 14 14 GLY HA2 H 1 3.994 0.05 . 2 . . . . 131 GLY HA . 17757 1 47 . 1 1 14 14 GLY HA3 H 1 3.994 0.05 . 2 . . . . 131 GLY HA . 17757 1 48 . 1 1 14 14 GLY C C 13 174.031 0.2 . 1 . . . . 131 GLY C . 17757 1 49 . 1 1 14 14 GLY CA C 13 45.195 0.2 . 1 . . . . 131 GLY CA . 17757 1 50 . 1 1 15 15 SER H H 1 8.241 0.05 . 1 . . . . 132 SER H . 17757 1 51 . 1 1 15 15 SER HA H 1 4.497 0.05 . 1 . . . . 132 SER HA . 17757 1 52 . 1 1 15 15 SER C C 13 174.578 0.2 . 1 . . . . 132 SER C . 17757 1 53 . 1 1 15 15 SER CA C 13 58.261 0.2 . 1 . . . . 132 SER CA . 17757 1 54 . 1 1 15 15 SER CB C 13 64.217 0.2 . 1 . . . . 132 SER CB . 17757 1 55 . 1 1 16 16 ALA H H 1 8.461 0.05 . 1 . . . . 133 ALA H . 17757 1 56 . 1 1 16 16 ALA HA H 1 4.321 0.05 . 1 . . . . 133 ALA HA . 17757 1 57 . 1 1 16 16 ALA C C 13 177.926 0.2 . 1 . . . . 133 ALA C . 17757 1 58 . 1 1 16 16 ALA CA C 13 52.854 0.2 . 1 . . . . 133 ALA CA . 17757 1 59 . 1 1 16 16 ALA CB C 13 19.099 0.2 . 1 . . . . 133 ALA CB . 17757 1 60 . 1 1 17 17 MET HA H 1 4.632 0.05 . 1 . . . . 134 MET HA . 17757 1 61 . 1 1 18 18 SER H H 1 8.456 0.05 . 1 . . . . 135 SER H . 17757 1 62 . 1 1 18 18 SER HA H 1 4.477 0.05 . 1 . . . . 135 SER HA . 17757 1 63 . 1 1 18 18 SER C C 13 174.013 0.2 . 1 . . . . 135 SER C . 17757 1 64 . 1 1 18 18 SER CA C 13 58.451 0.2 . 1 . . . . 135 SER CA . 17757 1 65 . 1 1 18 18 SER CB C 13 64.125 0.2 . 1 . . . . 135 SER CB . 17757 1 66 . 1 1 19 19 ARG H H 1 8.467 0.05 . 1 . . . . 136 ARG H . 17757 1 67 . 1 1 19 19 ARG HA H 1 4.632 0.05 . 1 . . . . 136 ARG HA . 17757 1 68 . 1 1 19 19 ARG C C 13 174.123 0.2 . 1 . . . . 136 ARG C . 17757 1 69 . 1 1 19 19 ARG CA C 13 54.279 0.2 . 1 . . . . 136 ARG CA . 17757 1 70 . 1 1 19 19 ARG CB C 13 30.3 0.2 . 1 . . . . 136 ARG CB . 17757 1 71 . 1 1 20 20 PRO C C 13 176.444 0.2 . 1 . . . . 137 PRO C . 17757 1 72 . 1 1 20 20 PRO CA C 13 63.053 0.2 . 1 . . . . 137 PRO CA . 17757 1 73 . 1 1 20 20 PRO CB C 13 32.111 0.2 . 1 . . . . 137 PRO CB . 17757 1 74 . 1 1 21 21 ILE H H 1 8.288 0.05 . 1 . . . . 138 ILE H . 17757 1 75 . 1 1 21 21 ILE HA H 1 4.082 0.05 . 1 . . . . 138 ILE HA . 17757 1 76 . 1 1 21 21 ILE C C 13 175.969 0.2 . 1 . . . . 138 ILE C . 17757 1 77 . 1 1 21 21 ILE CA C 13 61.042 0.2 . 1 . . . . 138 ILE CA . 17757 1 78 . 1 1 21 21 ILE CB C 13 38.576 0.2 . 1 . . . . 138 ILE CB . 17757 1 79 . 1 1 22 22 ILE H H 1 8.235 0.05 . 1 . . . . 139 ILE H . 17757 1 80 . 1 1 22 22 ILE HA H 1 4.086 0.05 . 1 . . . . 139 ILE HA . 17757 1 81 . 1 1 22 22 ILE C C 13 175.582 0.2 . 1 . . . . 139 ILE C . 17757 1 82 . 1 1 22 22 ILE CA C 13 60.558 0.2 . 1 . . . . 139 ILE CA . 17757 1 83 . 1 1 22 22 ILE CB C 13 38.664 0.2 . 1 . . . . 139 ILE CB . 17757 1 84 . 1 1 23 23 HIS H H 1 8.567 0.05 . 1 . . . . 140 HIS H . 17757 1 85 . 1 1 23 23 HIS HA H 1 4.736 0.05 . 1 . . . . 140 HIS HA . 17757 1 86 . 1 1 23 23 HIS C C 13 173.88 0.2 . 1 . . . . 140 HIS C . 17757 1 87 . 1 1 23 23 HIS CA C 13 54.694 0.2 . 1 . . . . 140 HIS CA . 17757 1 88 . 1 1 23 23 HIS CB C 13 29.194 0.2 . 1 . . . . 140 HIS CB . 17757 1 89 . 1 1 24 24 PHE H H 1 8.46 0.05 . 1 . . . . 141 PHE H . 17757 1 90 . 1 1 24 24 PHE HA H 1 4.631 0.05 . 1 . . . . 141 PHE HA . 17757 1 91 . 1 1 24 24 PHE C C 13 176.129 0.2 . 1 . . . . 141 PHE C . 17757 1 92 . 1 1 24 24 PHE CA C 13 57.958 0.2 . 1 . . . . 141 PHE CA . 17757 1 93 . 1 1 24 24 PHE CB C 13 39.976 0.2 . 1 . . . . 141 PHE CB . 17757 1 94 . 1 1 25 25 GLY H H 1 8.482 0.05 . 1 . . . . 142 GLY H . 17757 1 95 . 1 1 25 25 GLY HA2 H 1 3.984 0.05 . 2 . . . . 142 GLY HA . 17757 1 96 . 1 1 25 25 GLY HA3 H 1 3.984 0.05 . 2 . . . . 142 GLY HA . 17757 1 97 . 1 1 25 25 GLY C C 13 174.023 0.2 . 1 . . . . 142 GLY C . 17757 1 98 . 1 1 25 25 GLY CA C 13 45.14 0.2 . 1 . . . . 142 GLY CA . 17757 1 99 . 1 1 26 26 SER H H 1 8.258 0.05 . 1 . . . . 143 SER H . 17757 1 100 . 1 1 26 26 SER HA H 1 4.439 0.05 . 1 . . . . 143 SER HA . 17757 1 101 . 1 1 26 26 SER C C 13 174.56 0.2 . 1 . . . . 143 SER C . 17757 1 102 . 1 1 26 26 SER CA C 13 58.566 0.2 . 1 . . . . 143 SER CA . 17757 1 103 . 1 1 26 26 SER CB C 13 64.044 0.2 . 1 . . . . 143 SER CB . 17757 1 104 . 1 1 27 27 ASP HA H 1 4.743 0.05 . 1 . . . . 144 ASP HA . 17757 1 105 . 1 1 28 28 TYR H H 1 8.13 0.05 . 1 . . . . 145 TYR H . 17757 1 106 . 1 1 28 28 TYR HA H 1 4.465 0.05 . 1 . . . . 145 TYR HA . 17757 1 107 . 1 1 28 28 TYR C C 13 175.825 0.2 . 1 . . . . 145 TYR C . 17757 1 108 . 1 1 28 28 TYR CA C 13 58.593 0.2 . 1 . . . . 145 TYR CA . 17757 1 109 . 1 1 28 28 TYR CB C 13 38.636 0.2 . 1 . . . . 145 TYR CB . 17757 1 110 . 1 1 29 29 GLU HA H 1 4.289 0.05 . 1 . . . . 146 GLU HA . 17757 1 111 . 1 1 30 30 ASP HA H 1 4.637 0.05 . 1 . . . . 147 ASP HA . 17757 1 112 . 1 1 31 31 ARG H H 1 8.204 0.05 . 1 . . . . 148 ARG H . 17757 1 113 . 1 1 31 31 ARG HA H 1 4.208 0.05 . 1 . . . . 148 ARG HA . 17757 1 114 . 1 1 31 31 ARG C C 13 175.763 0.2 . 1 . . . . 148 ARG C . 17757 1 115 . 1 1 31 31 ARG CA C 13 56.625 0.2 . 1 . . . . 148 ARG CA . 17757 1 116 . 1 1 31 31 ARG CB C 13 30.723 0.2 . 1 . . . . 148 ARG CB . 17757 1 117 . 1 1 32 32 TYR H H 1 8.027 0.05 . 1 . . . . 149 TYR H . 17757 1 118 . 1 1 32 32 TYR HA H 1 4.524 0.05 . 1 . . . . 149 TYR HA . 17757 1 119 . 1 1 32 32 TYR C C 13 175.497 0.2 . 1 . . . . 149 TYR C . 17757 1 120 . 1 1 32 32 TYR CA C 13 57.867 0.2 . 1 . . . . 149 TYR CA . 17757 1 121 . 1 1 32 32 TYR CB C 13 38.798 0.2 . 1 . . . . 149 TYR CB . 17757 1 122 . 1 1 33 33 TYR H H 1 8.034 0.05 . 1 . . . . 150 TYR H . 17757 1 123 . 1 1 33 33 TYR HA H 1 4.521 0.05 . 1 . . . . 150 TYR HA . 17757 1 124 . 1 1 33 33 TYR C C 13 175.494 0.2 . 1 . . . . 150 TYR C . 17757 1 125 . 1 1 33 33 TYR CA C 13 57.932 0.2 . 1 . . . . 150 TYR CA . 17757 1 126 . 1 1 33 33 TYR CB C 13 38.994 0.2 . 1 . . . . 150 TYR CB . 17757 1 127 . 1 1 34 34 ARG H H 1 8.242 0.05 . 1 . . . . 151 ARG H . 17757 1 128 . 1 1 34 34 ARG HA H 1 4.281 0.05 . 1 . . . . 151 ARG HA . 17757 1 129 . 1 1 34 34 ARG C C 13 175.911 0.2 . 1 . . . . 151 ARG C . 17757 1 130 . 1 1 34 34 ARG CA C 13 56.105 0.2 . 1 . . . . 151 ARG CA . 17757 1 131 . 1 1 34 34 ARG CB C 13 30.916 0.2 . 1 . . . . 151 ARG CB . 17757 1 132 . 1 1 35 35 GLU HA H 1 4.342 0.05 . 1 . . . . 152 GLU HA . 17757 1 133 . 1 1 36 36 ASN H H 1 8.547 0.05 . 1 . . . . 153 ASN H . 17757 1 134 . 1 1 36 36 ASN HA H 1 4.663 0.05 . 1 . . . . 153 ASN HA . 17757 1 135 . 1 1 36 36 ASN C C 13 175.432 0.2 . 1 . . . . 153 ASN C . 17757 1 136 . 1 1 36 36 ASN CA C 13 53.344 0.2 . 1 . . . . 153 ASN CA . 17757 1 137 . 1 1 36 36 ASN CB C 13 38.872 0.2 . 1 . . . . 153 ASN CB . 17757 1 138 . 1 1 37 37 MET HA H 1 4.544 0.05 . 1 . . . . 154 MET HA . 17757 1 139 . 1 1 38 38 HIS H H 1 8.681 0.05 . 1 . . . . 155 HIS H . 17757 1 140 . 1 1 38 38 HIS HA H 1 4.623 0.05 . 1 . . . . 155 HIS HA . 17757 1 141 . 1 1 38 38 HIS C C 13 174.033 0.2 . 1 . . . . 155 HIS C . 17757 1 142 . 1 1 38 38 HIS CA C 13 55.516 0.2 . 1 . . . . 155 HIS CA . 17757 1 143 . 1 1 38 38 HIS CB C 13 29.135 0.2 . 1 . . . . 155 HIS CB . 17757 1 144 . 1 1 39 39 ARG H H 1 8.461 0.05 . 1 . . . . 156 ARG H . 17757 1 145 . 1 1 39 39 ARG HA H 1 4.296 0.05 . 1 . . . . 156 ARG HA . 17757 1 146 . 1 1 39 39 ARG C C 13 175.597 0.2 . 1 . . . . 156 ARG C . 17757 1 147 . 1 1 39 39 ARG CA C 13 56.127 0.2 . 1 . . . . 156 ARG CA . 17757 1 148 . 1 1 39 39 ARG CB C 13 31.157 0.2 . 1 . . . . 156 ARG CB . 17757 1 149 . 1 1 40 40 TYR H H 1 8.464 0.05 . 1 . . . . 157 TYR H . 17757 1 150 . 1 1 40 40 TYR HA H 1 4.836 0.05 . 1 . . . . 157 TYR HA . 17757 1 151 . 1 1 40 40 TYR C C 13 174.197 0.2 . 1 . . . . 157 TYR C . 17757 1 152 . 1 1 40 40 TYR CA C 13 56.03 0.2 . 1 . . . . 157 TYR CA . 17757 1 153 . 1 1 40 40 TYR CB C 13 38.222 0.2 . 1 . . . . 157 TYR CB . 17757 1 154 . 1 1 41 41 PRO C C 13 176.525 0.2 . 1 . . . . 158 PRO C . 17757 1 155 . 1 1 41 41 PRO CA C 13 63.415 0.2 . 1 . . . . 158 PRO CA . 17757 1 156 . 1 1 41 41 PRO CB C 13 32.098 0.2 . 1 . . . . 158 PRO CB . 17757 1 157 . 1 1 42 42 ASN H H 1 8.461 0.05 . 1 . . . . 159 ASN H . 17757 1 158 . 1 1 42 42 ASN HA H 1 4.667 0.05 . 1 . . . . 159 ASN HA . 17757 1 159 . 1 1 42 42 ASN C C 13 175.19 0.2 . 1 . . . . 159 ASN C . 17757 1 160 . 1 1 42 42 ASN CA C 13 53.485 0.2 . 1 . . . . 159 ASN CA . 17757 1 161 . 1 1 42 42 ASN CB C 13 38.799 0.2 . 1 . . . . 159 ASN CB . 17757 1 162 . 1 1 43 43 GLN H H 1 8.312 0.05 . 1 . . . . 160 GLN H . 17757 1 163 . 1 1 43 43 GLN HA H 1 4.319 0.05 . 1 . . . . 160 GLN HA . 17757 1 164 . 1 1 43 43 GLN C C 13 175.489 0.2 . 1 . . . . 160 GLN C . 17757 1 165 . 1 1 43 43 GLN CA C 13 55.968 0.2 . 1 . . . . 160 GLN CA . 17757 1 166 . 1 1 43 43 GLN CB C 13 29.734 0.2 . 1 . . . . 160 GLN CB . 17757 1 167 . 1 1 44 44 VAL H H 1 8.131 0.05 . 1 . . . . 161 VAL H . 17757 1 168 . 1 1 44 44 VAL HA H 1 4.006 0.05 . 1 . . . . 161 VAL HA . 17757 1 169 . 1 1 44 44 VAL C C 13 175.437 0.2 . 1 . . . . 161 VAL C . 17757 1 170 . 1 1 44 44 VAL CA C 13 62.358 0.2 . 1 . . . . 161 VAL CA . 17757 1 171 . 1 1 44 44 VAL CB C 13 32.879 0.2 . 1 . . . . 161 VAL CB . 17757 1 172 . 1 1 45 45 TYR H H 1 8.243 0.05 . 1 . . . . 162 TYR H . 17757 1 173 . 1 1 45 45 TYR HA H 1 4.56 0.05 . 1 . . . . 162 TYR HA . 17757 1 174 . 1 1 45 45 TYR C C 13 175.111 0.2 . 1 . . . . 162 TYR C . 17757 1 175 . 1 1 45 45 TYR CA C 13 57.581 0.2 . 1 . . . . 162 TYR CA . 17757 1 176 . 1 1 45 45 TYR CB C 13 39.227 0.2 . 1 . . . . 162 TYR CB . 17757 1 177 . 1 1 46 46 TYR H H 1 8.224 0.05 . 1 . . . . 163 TYR H . 17757 1 178 . 1 1 46 46 TYR HA H 1 4.533 0.05 . 1 . . . . 163 TYR HA . 17757 1 179 . 1 1 46 46 TYR C C 13 174.874 0.2 . 1 . . . . 163 TYR C . 17757 1 180 . 1 1 46 46 TYR CA C 13 57.588 0.2 . 1 . . . . 163 TYR CA . 17757 1 181 . 1 1 46 46 TYR CB C 13 39.227 0.2 . 1 . . . . 163 TYR CB . 17757 1 182 . 1 1 47 47 ARG H H 1 8.247 0.05 . 1 . . . . 164 ARG H . 17757 1 183 . 1 1 47 47 ARG HA H 1 4.525 0.05 . 1 . . . . 164 ARG HA . 17757 1 184 . 1 1 47 47 ARG C C 13 173.636 0.2 . 1 . . . . 164 ARG C . 17757 1 185 . 1 1 47 47 ARG CA C 13 53.628 0.2 . 1 . . . . 164 ARG CA . 17757 1 186 . 1 1 47 47 ARG CB C 13 30.655 0.2 . 1 . . . . 164 ARG CB . 17757 1 187 . 1 1 48 48 PRO C C 13 176.928 0.2 . 1 . . . . 165 PRO C . 17757 1 188 . 1 1 48 48 PRO CA C 13 63.12 0.2 . 1 . . . . 165 PRO CA . 17757 1 189 . 1 1 48 48 PRO CB C 13 32.188 0.2 . 1 . . . . 165 PRO CB . 17757 1 190 . 1 1 49 49 MET HA H 1 4.533 0.05 . 1 . . . . 166 MET HA . 17757 1 191 . 1 1 50 50 ASP HA H 1 4.722 0.05 . 1 . . . . 167 ASP HA . 17757 1 192 . 1 1 51 51 GLU HA H 1 4.319 0.05 . 1 . . . . 168 GLU HA . 17757 1 193 . 1 1 52 52 TYR H H 1 8.24 0.05 . 1 . . . . 169 TYR H . 17757 1 194 . 1 1 52 52 TYR HA H 1 4.628 0.05 . 1 . . . . 169 TYR HA . 17757 1 195 . 1 1 52 52 TYR C C 13 175.819 0.2 . 1 . . . . 169 TYR C . 17757 1 196 . 1 1 52 52 TYR CA C 13 57.768 0.2 . 1 . . . . 169 TYR CA . 17757 1 197 . 1 1 52 52 TYR CB C 13 38.9 0.2 . 1 . . . . 169 TYR CB . 17757 1 198 . 1 1 53 53 SER H H 1 8.247 0.05 . 1 . . . . 170 SER H . 17757 1 199 . 1 1 53 53 SER HA H 1 4.477 0.05 . 1 . . . . 170 SER HA . 17757 1 200 . 1 1 53 53 SER C C 13 174.261 0.2 . 1 . . . . 170 SER C . 17757 1 201 . 1 1 53 53 SER CA C 13 58.173 0.2 . 1 . . . . 170 SER CA . 17757 1 202 . 1 1 53 53 SER CB C 13 64.091 0.2 . 1 . . . . 170 SER CB . 17757 1 203 . 1 1 54 54 ASN C C 13 175.337 0.2 . 1 . . . . 171 ASN C . 17757 1 204 . 1 1 54 54 ASN CA C 13 53.327 0.2 . 1 . . . . 171 ASN CA . 17757 1 205 . 1 1 54 54 ASN CB C 13 38.812 0.2 . 1 . . . . 171 ASN CB . 17757 1 206 . 1 1 55 55 GLN H H 1 8.351 0.05 . 1 . . . . 172 GLN H . 17757 1 207 . 1 1 55 55 GLN HA H 1 4.3 0.05 . 1 . . . . 172 GLN HA . 17757 1 208 . 1 1 55 55 GLN C C 13 175.735 0.2 . 1 . . . . 172 GLN C . 17757 1 209 . 1 1 55 55 GLN CA C 13 56.23 0.2 . 1 . . . . 172 GLN CA . 17757 1 210 . 1 1 55 55 GLN CB C 13 29.353 0.2 . 1 . . . . 172 GLN CB . 17757 1 211 . 1 1 56 56 ASN H H 1 8.436 0.05 . 1 . . . . 173 ASN H . 17757 1 212 . 1 1 56 56 ASN HA H 1 4.65 0.05 . 1 . . . . 173 ASN HA . 17757 1 213 . 1 1 56 56 ASN C C 13 174.882 0.2 . 1 . . . . 173 ASN C . 17757 1 214 . 1 1 56 56 ASN CA C 13 53.361 0.2 . 1 . . . . 173 ASN CA . 17757 1 215 . 1 1 56 56 ASN CB C 13 38.906 0.2 . 1 . . . . 173 ASN CB . 17757 1 216 . 1 1 57 57 ASN H H 1 8.259 0.05 . 1 . . . . 174 ASN H . 17757 1 217 . 1 1 57 57 ASN HA H 1 4.66 0.05 . 1 . . . . 174 ASN HA . 17757 1 218 . 1 1 57 57 ASN C C 13 174.818 0.2 . 1 . . . . 174 ASN C . 17757 1 219 . 1 1 57 57 ASN CA C 13 53.305 0.2 . 1 . . . . 174 ASN CA . 17757 1 220 . 1 1 57 57 ASN CB C 13 38.842 0.2 . 1 . . . . 174 ASN CB . 17757 1 221 . 1 1 58 58 PHE H H 1 8.13 0.05 . 1 . . . . 175 PHE H . 17757 1 222 . 1 1 58 58 PHE HA H 1 4.638 0.05 . 1 . . . . 175 PHE HA . 17757 1 223 . 1 1 58 58 PHE C C 13 175.59 0.2 . 1 . . . . 175 PHE C . 17757 1 224 . 1 1 58 58 PHE CA C 13 57.676 0.2 . 1 . . . . 175 PHE CA . 17757 1 225 . 1 1 58 58 PHE CB C 13 39.448 0.2 . 1 . . . . 175 PHE CB . 17757 1 226 . 1 1 59 59 VAL H H 1 8.025 0.05 . 1 . . . . 176 VAL H . 17757 1 227 . 1 1 59 59 VAL HA H 1 4.039 0.05 . 1 . . . . 176 VAL HA . 17757 1 228 . 1 1 59 59 VAL C C 13 175.819 0.2 . 1 . . . . 176 VAL C . 17757 1 229 . 1 1 59 59 VAL CA C 13 62.502 0.2 . 1 . . . . 176 VAL CA . 17757 1 230 . 1 1 59 59 VAL CB C 13 32.747 0.2 . 1 . . . . 176 VAL CB . 17757 1 231 . 1 1 60 60 HIS H H 1 8.572 0.05 . 1 . . . . 177 HIS H . 17757 1 232 . 1 1 60 60 HIS HA H 1 4.748 0.05 . 1 . . . . 177 HIS HA . 17757 1 233 . 1 1 60 60 HIS C C 13 174.09 0.2 . 1 . . . . 177 HIS C . 17757 1 234 . 1 1 60 60 HIS CA C 13 55.112 0.2 . 1 . . . . 177 HIS CA . 17757 1 235 . 1 1 60 60 HIS CB C 13 28.963 0.2 . 1 . . . . 177 HIS CB . 17757 1 236 . 1 1 61 61 ASP HA H 1 4.753 0.05 . 1 . . . . 178 ASP HA . 17757 1 237 . 1 1 62 62 SMC C C 13 174.335 0.2 . 1 . . . . 179 CYS C . 17757 1 238 . 1 1 62 62 SMC CA C 13 58.609 0.2 . 1 . . . . 179 CYS CA . 17757 1 239 . 1 1 62 62 SMC CB C 13 28.149 0.2 . 1 . . . . 179 CYS CB . 17757 1 240 . 1 1 63 63 VAL C C 13 175.574 0.2 . 1 . . . . 180 VAL C . 17757 1 241 . 1 1 63 63 VAL CA C 13 62.344 0.2 . 1 . . . . 180 VAL CA . 17757 1 242 . 1 1 63 63 VAL CB C 13 32.883 0.2 . 1 . . . . 180 VAL CB . 17757 1 243 . 1 1 64 64 ASN H H 1 8.478 0.05 . 1 . . . . 181 ASN H . 17757 1 244 . 1 1 64 64 ASN HA H 1 4.775 0.05 . 1 . . . . 181 ASN HA . 17757 1 245 . 1 1 64 64 ASN C C 13 174.954 0.2 . 1 . . . . 181 ASN C . 17757 1 246 . 1 1 64 64 ASN CA C 13 53.122 0.2 . 1 . . . . 181 ASN CA . 17757 1 247 . 1 1 64 64 ASN CB C 13 38.986 0.2 . 1 . . . . 181 ASN CB . 17757 1 248 . 1 1 65 65 ILE H H 1 8.134 0.05 . 1 . . . . 182 ILE H . 17757 1 249 . 1 1 65 65 ILE HA H 1 4.283 0.05 . 1 . . . . 182 ILE HA . 17757 1 250 . 1 1 65 65 ILE C C 13 176.155 0.2 . 1 . . . . 182 ILE C . 17757 1 251 . 1 1 65 65 ILE CA C 13 61.168 0.2 . 1 . . . . 182 ILE CA . 17757 1 252 . 1 1 65 65 ILE CB C 13 38.999 0.2 . 1 . . . . 182 ILE CB . 17757 1 253 . 1 1 66 66 THR H H 1 8.341 0.05 . 1 . . . . 183 THR H . 17757 1 254 . 1 1 66 66 THR HA H 1 4.395 0.05 . 1 . . . . 183 THR HA . 17757 1 255 . 1 1 66 66 THR C C 13 174.393 0.2 . 1 . . . . 183 THR C . 17757 1 256 . 1 1 66 66 THR CA C 13 62.121 0.2 . 1 . . . . 183 THR CA . 17757 1 257 . 1 1 66 66 THR CB C 13 69.952 0.2 . 1 . . . . 183 THR CB . 17757 1 258 . 1 1 67 67 ILE H H 1 8.231 0.05 . 1 . . . . 184 ILE H . 17757 1 259 . 1 1 67 67 ILE HA H 1 4.197 0.05 . 1 . . . . 184 ILE HA . 17757 1 260 . 1 1 67 67 ILE C C 13 176.043 0.2 . 1 . . . . 184 ILE C . 17757 1 261 . 1 1 67 67 ILE CA C 13 60.935 0.2 . 1 . . . . 184 ILE CA . 17757 1 262 . 1 1 67 67 ILE CB C 13 38.708 0.2 . 1 . . . . 184 ILE CB . 17757 1 263 . 1 1 68 68 LYS H H 1 8.461 0.05 . 1 . . . . 185 LYS H . 17757 1 264 . 1 1 68 68 LYS HA H 1 4.322 0.05 . 1 . . . . 185 LYS HA . 17757 1 265 . 1 1 68 68 LYS C C 13 176.374 0.2 . 1 . . . . 185 LYS C . 17757 1 266 . 1 1 68 68 LYS CA C 13 56.244 0.2 . 1 . . . . 185 LYS CA . 17757 1 267 . 1 1 68 68 LYS CB C 13 33.076 0.2 . 1 . . . . 185 LYS CB . 17757 1 268 . 1 1 69 69 GLN H H 1 8.461 0.05 . 1 . . . . 186 GLN H . 17757 1 269 . 1 1 69 69 GLN HA H 1 4.315 0.05 . 1 . . . . 186 GLN HA . 17757 1 270 . 1 1 69 69 GLN C C 13 175.884 0.2 . 1 . . . . 186 GLN C . 17757 1 271 . 1 1 69 69 GLN CA C 13 55.946 0.2 . 1 . . . . 186 GLN CA . 17757 1 272 . 1 1 69 69 GLN CB C 13 29.715 0.2 . 1 . . . . 186 GLN CB . 17757 1 273 . 1 1 70 70 HIS H H 1 8.773 0.05 . 1 . . . . 187 HIS H . 17757 1 274 . 1 1 70 70 HIS HA H 1 4.812 0.05 . 1 . . . . 187 HIS HA . 17757 1 275 . 1 1 70 70 HIS C C 13 174.445 0.2 . 1 . . . . 187 HIS C . 17757 1 276 . 1 1 70 70 HIS CA C 13 55.334 0.2 . 1 . . . . 187 HIS CA . 17757 1 277 . 1 1 70 70 HIS CB C 13 29.086 0.2 . 1 . . . . 187 HIS CB . 17757 1 278 . 1 1 71 71 THR C C 13 174.333 0.2 . 1 . . . . 188 THR C . 17757 1 279 . 1 1 71 71 THR CA C 13 62.016 0.2 . 1 . . . . 188 THR CA . 17757 1 280 . 1 1 71 71 THR CB C 13 70.152 0.2 . 1 . . . . 188 THR CB . 17757 1 281 . 1 1 72 72 VAL H H 1 8.408 0.05 . 1 . . . . 189 VAL H . 17757 1 282 . 1 1 72 72 VAL HA H 1 4.297 0.05 . 1 . . . . 189 VAL HA . 17757 1 283 . 1 1 72 72 VAL C C 13 176.21 0.2 . 1 . . . . 189 VAL C . 17757 1 284 . 1 1 72 72 VAL CA C 13 62.195 0.2 . 1 . . . . 189 VAL CA . 17757 1 285 . 1 1 72 72 VAL CB C 13 33.069 0.2 . 1 . . . . 189 VAL CB . 17757 1 286 . 1 1 73 73 THR H H 1 8.354 0.05 . 1 . . . . 190 THR H . 17757 1 287 . 1 1 73 73 THR HA H 1 4.518 0.05 . 1 . . . . 190 THR HA . 17757 1 288 . 1 1 73 73 THR C C 13 174.681 0.2 . 1 . . . . 190 THR C . 17757 1 289 . 1 1 73 73 THR CA C 13 61.733 0.2 . 1 . . . . 190 THR CA . 17757 1 290 . 1 1 73 73 THR CB C 13 70.026 0.2 . 1 . . . . 190 THR CB . 17757 1 291 . 1 1 74 74 THR H H 1 8.259 0.05 . 1 . . . . 191 THR H . 17757 1 292 . 1 1 74 74 THR HA H 1 4.517 0.05 . 1 . . . . 191 THR HA . 17757 1 293 . 1 1 74 74 THR C C 13 174.653 0.2 . 1 . . . . 191 THR C . 17757 1 294 . 1 1 74 74 THR CA C 13 61.67 0.2 . 1 . . . . 191 THR CA . 17757 1 295 . 1 1 74 74 THR CB C 13 70.041 0.2 . 1 . . . . 191 THR CB . 17757 1 296 . 1 1 75 75 THR H H 1 8.247 0.05 . 1 . . . . 192 THR H . 17757 1 297 . 1 1 75 75 THR HA H 1 4.52 0.05 . 1 . . . . 192 THR HA . 17757 1 298 . 1 1 75 75 THR C C 13 174.717 0.2 . 1 . . . . 192 THR C . 17757 1 299 . 1 1 75 75 THR CA C 13 61.643 0.2 . 1 . . . . 192 THR CA . 17757 1 300 . 1 1 75 75 THR CB C 13 70.059 0.2 . 1 . . . . 192 THR CB . 17757 1 301 . 1 1 76 76 THR H H 1 8.246 0.05 . 1 . . . . 193 THR H . 17757 1 302 . 1 1 76 76 THR HA H 1 4.527 0.05 . 1 . . . . 193 THR HA . 17757 1 303 . 1 1 76 76 THR C C 13 174.635 0.2 . 1 . . . . 193 THR C . 17757 1 304 . 1 1 76 76 THR CA C 13 61.817 0.2 . 1 . . . . 193 THR CA . 17757 1 305 . 1 1 76 76 THR CB C 13 69.992 0.2 . 1 . . . . 193 THR CB . 17757 1 306 . 1 1 77 77 LYS H H 1 8.362 0.05 . 1 . . . . 194 LYS H . 17757 1 307 . 1 1 77 77 LYS HA H 1 4.317 0.05 . 1 . . . . 194 LYS HA . 17757 1 308 . 1 1 77 77 LYS C C 13 176.924 0.2 . 1 . . . . 194 LYS C . 17757 1 309 . 1 1 77 77 LYS CA C 13 56.724 0.2 . 1 . . . . 194 LYS CA . 17757 1 310 . 1 1 77 77 LYS CB C 13 33.158 0.2 . 1 . . . . 194 LYS CB . 17757 1 311 . 1 1 78 78 GLY H H 1 8.445 0.05 . 1 . . . . 195 GLY H . 17757 1 312 . 1 1 78 78 GLY C C 13 173.95 0.2 . 1 . . . . 195 GLY C . 17757 1 313 . 1 1 78 78 GLY CA C 13 45.181 0.2 . 1 . . . . 195 GLY CA . 17757 1 314 . 1 1 79 79 GLU HA H 1 4.317 0.05 . 1 . . . . 196 GLU HA . 17757 1 315 . 1 1 80 80 ASN C C 13 174.886 0.2 . 1 . . . . 197 ASN C . 17757 1 316 . 1 1 80 80 ASN CA C 13 53.07 0.2 . 1 . . . . 197 ASN CA . 17757 1 317 . 1 1 80 80 ASN CB C 13 38.929 0.2 . 1 . . . . 197 ASN CB . 17757 1 318 . 1 1 81 81 PHE H H 1 8.25 0.05 . 1 . . . . 198 PHE H . 17757 1 319 . 1 1 81 81 PHE HA H 1 4.708 0.05 . 1 . . . . 198 PHE HA . 17757 1 320 . 1 1 81 81 PHE C C 13 175.844 0.2 . 1 . . . . 198 PHE C . 17757 1 321 . 1 1 81 81 PHE CA C 13 57.92 0.2 . 1 . . . . 198 PHE CA . 17757 1 322 . 1 1 81 81 PHE CB C 13 39.647 0.2 . 1 . . . . 198 PHE CB . 17757 1 323 . 1 1 82 82 THR H H 1 8.155 0.05 . 1 . . . . 199 THR H . 17757 1 324 . 1 1 82 82 THR HA H 1 4.324 0.05 . 1 . . . . 199 THR HA . 17757 1 325 . 1 1 82 82 THR C C 13 174.409 0.2 . 1 . . . . 199 THR C . 17757 1 326 . 1 1 82 82 THR CA C 13 62.052 0.2 . 1 . . . . 199 THR CA . 17757 1 327 . 1 1 82 82 THR CB C 13 70.034 0.2 . 1 . . . . 199 THR CB . 17757 1 328 . 1 1 83 83 GLU HA H 1 4.417 0.05 . 1 . . . . 200 GLU HA . 17757 1 329 . 1 1 84 84 THR H H 1 8.219 0.05 . 1 . . . . 201 THR H . 17757 1 330 . 1 1 84 84 THR HA H 1 4.331 0.05 . 1 . . . . 201 THR HA . 17757 1 331 . 1 1 84 84 THR C C 13 174.259 0.2 . 1 . . . . 201 THR C . 17757 1 332 . 1 1 84 84 THR CA C 13 62.061 0.2 . 1 . . . . 201 THR CA . 17757 1 333 . 1 1 84 84 THR CB C 13 69.891 0.2 . 1 . . . . 201 THR CB . 17757 1 334 . 1 1 86 86 VAL H H 1 8.03 0.05 . 1 . . . . 203 VAL H . 17757 1 335 . 1 1 86 86 VAL HA H 1 4.096 0.05 . 1 . . . . 203 VAL HA . 17757 1 336 . 1 1 86 86 VAL C C 13 176.147 0.2 . 1 . . . . 203 VAL C . 17757 1 337 . 1 1 86 86 VAL CA C 13 62.555 0.2 . 1 . . . . 203 VAL CA . 17757 1 338 . 1 1 86 86 VAL CB C 13 32.705 0.2 . 1 . . . . 203 VAL CB . 17757 1 339 . 1 1 87 87 LYS H H 1 8.394 0.05 . 1 . . . . 204 LYS H . 17757 1 340 . 1 1 87 87 LYS HA H 1 4.31 0.05 . 1 . . . . 204 LYS HA . 17757 1 341 . 1 1 87 87 LYS C C 13 176.906 0.2 . 1 . . . . 204 LYS C . 17757 1 342 . 1 1 87 87 LYS CA C 13 56.535 0.2 . 1 . . . . 204 LYS CA . 17757 1 343 . 1 1 87 87 LYS CB C 13 32.943 0.2 . 1 . . . . 204 LYS CB . 17757 1 344 . 1 1 88 88 MET HA H 1 4.574 0.05 . 1 . . . . 205 MET HA . 17757 1 345 . 1 1 89 89 MET HA H 1 4.565 0.05 . 1 . . . . 206 MET HA . 17757 1 346 . 1 1 90 90 GLU HA H 1 4.414 0.05 . 1 . . . . 207 GLU HA . 17757 1 347 . 1 1 91 91 ARG H H 1 8.574 0.05 . 1 . . . . 208 ARG H . 17757 1 348 . 1 1 91 91 ARG HA H 1 4.386 0.05 . 1 . . . . 208 ARG HA . 17757 1 349 . 1 1 91 91 ARG C C 13 176.045 0.2 . 1 . . . . 208 ARG C . 17757 1 350 . 1 1 91 91 ARG CA C 13 56.309 0.2 . 1 . . . . 208 ARG CA . 17757 1 351 . 1 1 91 91 ARG CB C 13 30.941 0.2 . 1 . . . . 208 ARG CB . 17757 1 352 . 1 1 92 92 VAL C C 13 175.968 0.2 . 1 . . . . 209 VAL C . 17757 1 353 . 1 1 92 92 VAL CA C 13 62.302 0.2 . 1 . . . . 209 VAL CA . 17757 1 354 . 1 1 92 92 VAL CB C 13 32.937 0.2 . 1 . . . . 209 VAL CB . 17757 1 355 . 1 1 93 93 VAL H H 1 8.35 0.05 . 1 . . . . 210 VAL H . 17757 1 356 . 1 1 93 93 VAL HA H 1 4.121 0.05 . 1 . . . . 210 VAL HA . 17757 1 357 . 1 1 93 93 VAL C C 13 175.967 0.2 . 1 . . . . 210 VAL C . 17757 1 358 . 1 1 93 93 VAL CA C 13 62.316 0.2 . 1 . . . . 210 VAL CA . 17757 1 359 . 1 1 93 93 VAL CB C 13 32.874 0.2 . 1 . . . . 210 VAL CB . 17757 1 360 . 1 1 94 94 GLU HA H 1 4.419 0.05 . 1 . . . . 211 GLU HA . 17757 1 361 . 1 1 95 95 GLN H H 1 8.566 0.05 . 1 . . . . 212 GLN H . 17757 1 362 . 1 1 95 95 GLN HA H 1 4.316 0.05 . 1 . . . . 212 GLN HA . 17757 1 363 . 1 1 95 95 GLN C C 13 176.135 0.2 . 1 . . . . 212 GLN C . 17757 1 364 . 1 1 95 95 GLN CA C 13 55.77 0.2 . 1 . . . . 212 GLN CA . 17757 1 365 . 1 1 95 95 GLN CB C 13 29.185 0.2 . 1 . . . . 212 GLN CB . 17757 1 366 . 1 1 96 96 MET HA H 1 4.634 0.05 . 1 . . . . 213 MET HA . 17757 1 367 . 1 1 97 97 SMC C C 13 174.492 0.2 . 1 . . . . 214 CYS C . 17757 1 368 . 1 1 97 97 SMC CA C 13 58.641 0.2 . 1 . . . . 214 CYS CA . 17757 1 369 . 1 1 97 97 SMC CB C 13 28.273 0.2 . 1 . . . . 214 CYS CB . 17757 1 370 . 1 1 98 98 ILE C C 13 176.368 0.2 . 1 . . . . 215 ILE C . 17757 1 371 . 1 1 98 98 ILE CA C 13 61.38 0.2 . 1 . . . . 215 ILE CA . 17757 1 372 . 1 1 98 98 ILE CB C 13 38.797 0.2 . 1 . . . . 215 ILE CB . 17757 1 373 . 1 1 99 99 THR H H 1 8.227 0.05 . 1 . . . . 216 THR H . 17757 1 374 . 1 1 99 99 THR HA H 1 4.318 0.05 . 1 . . . . 216 THR HA . 17757 1 375 . 1 1 99 99 THR C C 13 174.401 0.2 . 1 . . . . 216 THR C . 17757 1 376 . 1 1 99 99 THR CA C 13 62.013 0.2 . 1 . . . . 216 THR CA . 17757 1 377 . 1 1 99 99 THR CB C 13 69.96 0.2 . 1 . . . . 216 THR CB . 17757 1 378 . 1 1 100 100 GLN C C 13 175.59 0.2 . 1 . . . . 217 GLN C . 17757 1 379 . 1 1 100 100 GLN CA C 13 56.111 0.2 . 1 . . . . 217 GLN CA . 17757 1 380 . 1 1 100 100 GLN CB C 13 29.514 0.2 . 1 . . . . 217 GLN CB . 17757 1 381 . 1 1 101 101 TYR H H 1 8.228 0.05 . 1 . . . . 218 TYR H . 17757 1 382 . 1 1 101 101 TYR HA H 1 4.537 0.05 . 1 . . . . 218 TYR HA . 17757 1 383 . 1 1 101 101 TYR C C 13 175.897 0.2 . 1 . . . . 218 TYR C . 17757 1 384 . 1 1 101 101 TYR CA C 13 58.129 0.2 . 1 . . . . 218 TYR CA . 17757 1 385 . 1 1 101 101 TYR CB C 13 38.793 0.2 . 1 . . . . 218 TYR CB . 17757 1 386 . 1 1 102 102 GLU HA H 1 4.3 0.05 . 1 . . . . 219 GLU HA . 17757 1 387 . 1 1 103 103 ARG H H 1 8.353 0.05 . 1 . . . . 220 ARG H . 17757 1 388 . 1 1 103 103 ARG HA H 1 4.29 0.05 . 1 . . . . 220 ARG HA . 17757 1 389 . 1 1 103 103 ARG C C 13 176.44 0.2 . 1 . . . . 220 ARG C . 17757 1 390 . 1 1 103 103 ARG CA C 13 56.486 0.2 . 1 . . . . 220 ARG CA . 17757 1 391 . 1 1 103 103 ARG CB C 13 30.797 0.2 . 1 . . . . 220 ARG CB . 17757 1 392 . 1 1 104 104 GLU HA H 1 4.413 0.05 . 1 . . . . 221 GLU HA . 17757 1 393 . 1 1 105 105 SER H H 1 8.358 0.05 . 1 . . . . 222 SER H . 17757 1 394 . 1 1 105 105 SER HA H 1 4.417 0.05 . 1 . . . . 222 SER HA . 17757 1 395 . 1 1 105 105 SER C C 13 174.631 0.2 . 1 . . . . 222 SER C . 17757 1 396 . 1 1 105 105 SER CA C 13 58.596 0.2 . 1 . . . . 222 SER CA . 17757 1 397 . 1 1 105 105 SER CB C 13 63.965 0.2 . 1 . . . . 222 SER CB . 17757 1 398 . 1 1 106 106 GLN H H 1 8.424 0.05 . 1 . . . . 223 GLN H . 17757 1 399 . 1 1 106 106 GLN HA H 1 4.32 0.05 . 1 . . . . 223 GLN HA . 17757 1 400 . 1 1 106 106 GLN C C 13 175.724 0.2 . 1 . . . . 223 GLN C . 17757 1 401 . 1 1 106 106 GLN CA C 13 56.092 0.2 . 1 . . . . 223 GLN CA . 17757 1 402 . 1 1 106 106 GLN CB C 13 29.441 0.2 . 1 . . . . 223 GLN CB . 17757 1 403 . 1 1 107 107 ALA C C 13 177.311 0.2 . 1 . . . . 224 ALA C . 17757 1 404 . 1 1 107 107 ALA CA C 13 52.715 0.2 . 1 . . . . 224 ALA CA . 17757 1 405 . 1 1 107 107 ALA CB C 13 19.159 0.2 . 1 . . . . 224 ALA CB . 17757 1 406 . 1 1 108 108 TYR H H 1 8.023 0.05 . 1 . . . . 225 TYR H . 17757 1 407 . 1 1 108 108 TYR HA H 1 4.429 0.05 . 1 . . . . 225 TYR HA . 17757 1 408 . 1 1 108 108 TYR C C 13 175.498 0.2 . 1 . . . . 225 TYR C . 17757 1 409 . 1 1 108 108 TYR CA C 13 58.183 0.2 . 1 . . . . 225 TYR CA . 17757 1 410 . 1 1 108 108 TYR CB C 13 38.974 0.2 . 1 . . . . 225 TYR CB . 17757 1 411 . 1 1 109 109 TYR H H 1 7.962 0.05 . 1 . . . . 226 TYR H . 17757 1 412 . 1 1 109 109 TYR HA H 1 4.523 0.05 . 1 . . . . 226 TYR HA . 17757 1 413 . 1 1 109 109 TYR C C 13 175.353 0.2 . 1 . . . . 226 TYR C . 17757 1 414 . 1 1 109 109 TYR CA C 13 57.738 0.2 . 1 . . . . 226 TYR CA . 17757 1 415 . 1 1 109 109 TYR CB C 13 38.967 0.2 . 1 . . . . 226 TYR CB . 17757 1 416 . 1 1 110 110 GLN H H 1 8.24 0.05 . 1 . . . . 227 GLN H . 17757 1 417 . 1 1 110 110 GLN HA H 1 4.297 0.05 . 1 . . . . 227 GLN HA . 17757 1 418 . 1 1 110 110 GLN C C 13 175.634 0.2 . 1 . . . . 227 GLN C . 17757 1 419 . 1 1 110 110 GLN CA C 13 55.773 0.2 . 1 . . . . 227 GLN CA . 17757 1 420 . 1 1 110 110 GLN CB C 13 29.59 0.2 . 1 . . . . 227 GLN CB . 17757 1 421 . 1 1 111 111 ARG H H 1 8.355 0.05 . 1 . . . . 228 ARG H . 17757 1 422 . 1 1 111 111 ARG HA H 1 4.196 0.05 . 1 . . . . 228 ARG HA . 17757 1 423 . 1 1 111 111 ARG C C 13 176.704 0.2 . 1 . . . . 228 ARG C . 17757 1 424 . 1 1 111 111 ARG CA C 13 56.465 0.2 . 1 . . . . 228 ARG CA . 17757 1 425 . 1 1 111 111 ARG CB C 13 30.94 0.2 . 1 . . . . 228 ARG CB . 17757 1 426 . 1 1 112 112 GLY H H 1 8.465 0.05 . 1 . . . . 229 GLY H . 17757 1 427 . 1 1 112 112 GLY C C 13 173.788 0.2 . 1 . . . . 229 GLY C . 17757 1 428 . 1 1 113 113 SER H H 1 8.239 0.05 . 1 . . . . 230 SER H . 17757 1 429 . 1 1 113 113 SER HA H 1 4.51 0.05 . 1 . . . . 230 SER HA . 17757 1 430 . 1 1 113 113 SER CA C 13 57.861 0.2 . 1 . . . . 230 SER CA . 17757 1 431 . 1 1 113 113 SER CB C 13 64.087 0.2 . 1 . . . . 230 SER CB . 17757 1 stop_ save_