data_17113 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17113 _Entry.Title ; 1H, 13C and 15N NMR Assignments of the C1A Subdomains of PKC-delta. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-10 _Entry.Accession_date 2010-08-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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.Entry_ID 1 Brian Ziemba . P. . 17113 2 David Jones . NM . 17113 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17113 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 295 17113 '15N chemical shifts' 72 17113 '1H chemical shifts' 439 17113 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 2 . . 2012-03-13 2010-08-10 update BMRB 'update entry citation' 17113 1 . . 2010-12-08 2010-08-10 original author 'original release' 17113 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17112 'C1B Subdomains of PKC-delta' 17113 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17113 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21132404 _Citation.Full_citation . _Citation.Title '1H, 13C and 15N NMR assignments of the C1A and C1B subdomains of PKC-delta.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 5 _Citation.Journal_issue 2 _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 125 _Citation.Page_last 129 _Citation.Year 2011 _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.Entry_ID _Citation_author.Citation_ID 1 'P. Ziemba' Brian . . . 17113 1 2 'C. Booth' Jamie . . . 17113 1 3 Jones David . N.M. . 17113 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'C1A domain' 17113 1 'diacyl glycerol binding' 17113 1 'Phorbol ester binding' 17113 1 'Protein Kinase C Delta' 17113 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17113 _Assembly.ID 1 _Assembly.Name 'PKC-delta C1A' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8977 _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 'C1A construct' 1 $PKC_delta_C1A A . yes native no no . . . 17113 1 2 Zinc_1 2 $ZN B . no native no no . 'Coordination of C3H1 sites.' . 17113 1 3 Zinc_2 2 $ZN B . no native no no . . . 17113 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 'C1A construct' 1 HIS 11 11 ND1 . 2 'Zinc 1' 2 ZN 1 1 ZN . 'C1A construct' 159 HIS ND1 . 'Zinc 1' 1 ZN ZN 17113 1 2 coordination single . 1 'C1A construct' 1 CYS 44 44 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . 'C1A construct' 192 CYS SG . 'Zinc 1' 1 ZN ZN 17113 1 3 coordination single . 1 'C1A construct' 1 CYS 41 41 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . 'C1A construct' 189 CYS SG . 'Zinc 1' 1 ZN ZN 17113 1 4 coordination single . 1 'C1A construct' 1 CYS 60 60 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . 'C1A construct' 208 CYS SG . 'Zinc 1' 1 ZN ZN 17113 1 5 coordination single . 1 'C1A construct' 1 HIS 49 49 ND1 . 3 'Zinc 2' 2 ZN 1 1 ZN . 'C1A construct' 197 HIS ND1 . 'Zinc 2' 1 ZN ZN 17113 1 6 coordination single . 1 'C1A construct' 1 CYS 27 27 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . 'C1A construct' 175 CYS SG . 'Zinc 2' 1 ZN ZN 17113 1 7 coordination single . 1 'C1A construct' 1 CYS 52 52 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . 'C1A construct' 200 CYS SG . 'Zinc 2' 1 ZN ZN 17113 1 8 coordination single . 1 'C1A construct' 1 CYS 24 24 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . 'C1A construct' 172 CYS SG . 'Zinc 2' 1 ZN ZN 17113 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 CYS 52 52 HG . 200 CYS HG 17113 1 . . 1 1 CYS 24 24 HG . 172 CYS HG 17113 1 . . 1 1 HIS 49 49 HD1 . 197 HIS HD1 17113 1 . . 1 1 CYS 27 27 HG . 175 CYS HG 17113 1 . . 1 1 CYS 41 41 HG . 189 CYS HG 17113 1 . . 1 1 CYS 60 60 HG . 208 CYS HG 17113 1 . . 1 1 HIS 11 11 HD1 . 159 HIS HD1 17113 1 . . 1 1 CYS 44 44 HG . 192 CYS HG 17113 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Phorbol ester and Diacylglycerol (DAG) binding domain.' 17113 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PKC_delta_C1A _Entity.Sf_category entity _Entity.Sf_framecode PKC_delta_C1A _Entity.Entry_ID 17113 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PKC_delta_C1A _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 ; GSPEFHYIKNHEFIATFFGQ PTFCSVCKEFVWGLNKQGYK CRQCNAAIHKKCIDKIIGRC TGTATNSRDTVDSSGRIVTD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The C1A construct contains a total of 80 amino acids (labeled 149-228) derived from PKC-delta (residues 154-218) including the C1A domain (residues 159-208) and residues from the pGEX-4T1 vector (residues 149-153 and 219-228).' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'PKC-delta C1A' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8977.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'phorbol ester and diacylglycerol (DAG) binding domain.' 17113 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 149 GLY . 17113 1 2 150 SER . 17113 1 3 151 PRO . 17113 1 4 152 GLU . 17113 1 5 153 PHE . 17113 1 6 154 HIS . 17113 1 7 155 TYR . 17113 1 8 156 ILE . 17113 1 9 157 LYS . 17113 1 10 158 ASN . 17113 1 11 159 HIS . 17113 1 12 160 GLU . 17113 1 13 161 PHE . 17113 1 14 162 ILE . 17113 1 15 163 ALA . 17113 1 16 164 THR . 17113 1 17 165 PHE . 17113 1 18 166 PHE . 17113 1 19 167 GLY . 17113 1 20 168 GLN . 17113 1 21 169 PRO . 17113 1 22 170 THR . 17113 1 23 171 PHE . 17113 1 24 172 CYS . 17113 1 25 173 SER . 17113 1 26 174 VAL . 17113 1 27 175 CYS . 17113 1 28 176 LYS . 17113 1 29 177 GLU . 17113 1 30 178 PHE . 17113 1 31 179 VAL . 17113 1 32 180 TRP . 17113 1 33 181 GLY . 17113 1 34 182 LEU . 17113 1 35 183 ASN . 17113 1 36 184 LYS . 17113 1 37 185 GLN . 17113 1 38 186 GLY . 17113 1 39 187 TYR . 17113 1 40 188 LYS . 17113 1 41 189 CYS . 17113 1 42 190 ARG . 17113 1 43 191 GLN . 17113 1 44 192 CYS . 17113 1 45 193 ASN . 17113 1 46 194 ALA . 17113 1 47 195 ALA . 17113 1 48 196 ILE . 17113 1 49 197 HIS . 17113 1 50 198 LYS . 17113 1 51 199 LYS . 17113 1 52 200 CYS . 17113 1 53 201 ILE . 17113 1 54 202 ASP . 17113 1 55 203 LYS . 17113 1 56 204 ILE . 17113 1 57 205 ILE . 17113 1 58 206 GLY . 17113 1 59 207 ARG . 17113 1 60 208 CYS . 17113 1 61 209 THR . 17113 1 62 210 GLY . 17113 1 63 211 THR . 17113 1 64 212 ALA . 17113 1 65 213 THR . 17113 1 66 214 ASN . 17113 1 67 215 SER . 17113 1 68 216 ARG . 17113 1 69 217 ASP . 17113 1 70 218 THR . 17113 1 71 219 VAL . 17113 1 72 220 ASP . 17113 1 73 221 SER . 17113 1 74 222 SER . 17113 1 75 223 GLY . 17113 1 76 224 ARG . 17113 1 77 225 ILE . 17113 1 78 226 VAL . 17113 1 79 227 THR . 17113 1 80 228 ASP . 17113 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 17113 1 . SER 2 2 17113 1 . PRO 3 3 17113 1 . GLU 4 4 17113 1 . PHE 5 5 17113 1 . HIS 6 6 17113 1 . TYR 7 7 17113 1 . ILE 8 8 17113 1 . LYS 9 9 17113 1 . ASN 10 10 17113 1 . HIS 11 11 17113 1 . GLU 12 12 17113 1 . PHE 13 13 17113 1 . ILE 14 14 17113 1 . ALA 15 15 17113 1 . THR 16 16 17113 1 . PHE 17 17 17113 1 . PHE 18 18 17113 1 . GLY 19 19 17113 1 . GLN 20 20 17113 1 . PRO 21 21 17113 1 . THR 22 22 17113 1 . PHE 23 23 17113 1 . CYS 24 24 17113 1 . SER 25 25 17113 1 . VAL 26 26 17113 1 . CYS 27 27 17113 1 . LYS 28 28 17113 1 . GLU 29 29 17113 1 . PHE 30 30 17113 1 . VAL 31 31 17113 1 . TRP 32 32 17113 1 . GLY 33 33 17113 1 . LEU 34 34 17113 1 . ASN 35 35 17113 1 . LYS 36 36 17113 1 . GLN 37 37 17113 1 . GLY 38 38 17113 1 . TYR 39 39 17113 1 . LYS 40 40 17113 1 . CYS 41 41 17113 1 . ARG 42 42 17113 1 . GLN 43 43 17113 1 . CYS 44 44 17113 1 . ASN 45 45 17113 1 . ALA 46 46 17113 1 . ALA 47 47 17113 1 . ILE 48 48 17113 1 . HIS 49 49 17113 1 . LYS 50 50 17113 1 . LYS 51 51 17113 1 . CYS 52 52 17113 1 . ILE 53 53 17113 1 . ASP 54 54 17113 1 . LYS 55 55 17113 1 . ILE 56 56 17113 1 . ILE 57 57 17113 1 . GLY 58 58 17113 1 . ARG 59 59 17113 1 . CYS 60 60 17113 1 . THR 61 61 17113 1 . GLY 62 62 17113 1 . THR 63 63 17113 1 . ALA 64 64 17113 1 . THR 65 65 17113 1 . ASN 66 66 17113 1 . SER 67 67 17113 1 . ARG 68 68 17113 1 . ASP 69 69 17113 1 . THR 70 70 17113 1 . VAL 71 71 17113 1 . ASP 72 72 17113 1 . SER 73 73 17113 1 . SER 74 74 17113 1 . GLY 75 75 17113 1 . ARG 76 76 17113 1 . ILE 77 77 17113 1 . VAL 78 78 17113 1 . THR 79 79 17113 1 . ASP 80 80 17113 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17113 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 17113 2 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 17113 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PKC_delta_C1A . 10116 organism . 'Rattus norvegicus' 'Norway Rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 17113 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 17113 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PKC_delta_C1A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pGEX-4T1 . . . . . . 17113 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 17113 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Zn/q+2 InChI InChI 1.02b 17113 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 17113 ZN [Zn++] SMILES CACTVS 3.341 17113 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17113 ZN [Zn+2] SMILES ACDLabs 10.04 17113 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17113 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17113 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 17113 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17113 ZN 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 ZN . ZN . . ZN . . N 2 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 17113 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17113 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 17113 1 2 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17113 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17113 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17113 1 5 'zinc chloride' 'natural abundance' . . 2 $ZN . . 10 . . uM . . . . 17113 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17113 1 7 PKC_delta_C1A '[U-98% 15N; U-99% 13C]' . . 1 $PKC_delta_C1A . . 300 . . uM . . . . 17113 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17113 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 D2O [U-2H] . . . . . . 100 . . % . . . . 17113 2 2 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17113 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17113 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17113 2 5 'zinc chloride' 'natural abundance' . . 2 $ZN . . 10 . . uM . . . . 17113 2 6 PKC_delta_C1A '[U-98% 15N; U-99% 13C]' . . 1 $PKC_delta_C1A . . 300 . . uM . . . . 17113 2 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 17113 _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 pH 6.9 . pH 17113 1 pressure 1 . atm 17113 1 temperature 273 . K 17113 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 17113 _Software.ID 1 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17113 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17113 1 processing 17113 1 stop_ save_ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 17113 _Software.ID 2 _Software.Name ANALYSIS _Software.Version 1.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 17113 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17113 2 'data analysis' 17113 2 'peak picking' 17113 2 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 17113 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17113 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17113 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17113 _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 Varian INOVA . 600 . . . 17113 1 2 spectrometer_2 Varian INOVA . 900 . . . 17113 1 3 spectrometer_3 Varian INOVA . 800 . . . 17113 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 17113 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17113 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17113 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17113 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17113 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17113 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17113 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17113 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17113 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17113 1 10 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17113 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17113 1 12 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17113 1 13 '2D (HB)CB(CGCDCE)HE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17113 1 14 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17113 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 17113 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 'insert at center of experimental sample tube' cylindrical parallel . . . . . . 17113 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'insert at center of experimental sample tube' cylindrical parallel . . . . . . 17113 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'insert at center of experimental sample tube' cylindrical parallel . . . . . . 17113 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 17113 _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 1 '2D 1H-15N HSQC' . . . 17113 1 2 '2D 1H-13C HSQC' . . . 17113 1 3 '3D CBCA(CO)NH' . . . 17113 1 4 '3D HNCO' . . . 17113 1 5 '3D HNCACB' . . . 17113 1 6 '3D HN(CO)CA' . . . 17113 1 7 '3D C(CO)NH' . . . 17113 1 11 '3D HCCH-TOCSY' . . . 17113 1 12 '3D 1H-15N TOCSY' . . . 17113 1 13 '2D (HB)CB(CGCDCE)HE' . . . 17113 1 14 '2D (HB)CB(CGCD)HD' . . . 17113 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 3 3 PRO HA H 1 4.43885 0.01248 . 1 . . . . 151 Pro HA . 17113 1 2 . 1 1 3 3 PRO HB2 H 1 1.78883 0.01282 . 2 . . . . 151 Pro HB2 . 17113 1 3 . 1 1 3 3 PRO HB3 H 1 2.25042 0.00331 . 2 . . . . 151 Pro HB3 . 17113 1 4 . 1 1 3 3 PRO HD2 H 1 3.72967 0.00182 . 2 . . . . 151 Pro HD2 . 17113 1 5 . 1 1 3 3 PRO HD3 H 1 3.85084 0.00173 . 2 . . . . 151 Pro HD3 . 17113 1 6 . 1 1 3 3 PRO HG2 H 1 1.98331 0.00462 . 2 . . . . 151 Pro HG2 . 17113 1 7 . 1 1 3 3 PRO HG3 H 1 1.99813 0.00644 . 2 . . . . 151 Pro HG3 . 17113 1 8 . 1 1 3 3 PRO C C 13 176.31907 0.01216 . 1 . . . . 151 Pro C . 17113 1 9 . 1 1 3 3 PRO CA C 13 63.21305 0.13528 . 1 . . . . 151 Pro CA . 17113 1 10 . 1 1 3 3 PRO CB C 13 32.2103 0.0864 . 1 . . . . 151 Pro CB . 17113 1 11 . 1 1 3 3 PRO CD C 13 50.74186 0.0376 . 1 . . . . 151 Pro CD . 17113 1 12 . 1 1 3 3 PRO CG C 13 27.36232 0.02403 . 1 . . . . 151 Pro CG . 17113 1 13 . 1 1 4 4 GLU H H 1 8.44411 0.0024 . 1 . . . . 152 Glu H . 17113 1 14 . 1 1 4 4 GLU HA H 1 4.1865 0.00502 . 1 . . . . 152 Glu HA . 17113 1 15 . 1 1 4 4 GLU HB2 H 1 1.89239 0.01553 . 2 . . . . 152 Glu HB2 . 17113 1 16 . 1 1 4 4 GLU HB3 H 1 1.95472 0.0059 . 2 . . . . 152 Glu HB3 . 17113 1 17 . 1 1 4 4 GLU HG2 H 1 2.07086 0.0056 . 2 . . . . 152 Glu HG2 . 17113 1 18 . 1 1 4 4 GLU HG3 H 1 2.24626 0.00316 . 2 . . . . 152 Glu HG3 . 17113 1 19 . 1 1 4 4 GLU C C 13 175.20743 0.03799 . 1 . . . . 152 Glu C . 17113 1 20 . 1 1 4 4 GLU CA C 13 56.80879 0.05973 . 1 . . . . 152 Glu CA . 17113 1 21 . 1 1 4 4 GLU CB C 13 30.55172 0.08942 . 1 . . . . 152 Glu CB . 17113 1 22 . 1 1 4 4 GLU CG C 13 36.3322 0.05801 . 1 . . . . 152 Glu CG . 17113 1 23 . 1 1 4 4 GLU N N 15 121.58483 0.03379 . 1 . . . . 152 Glu N . 17113 1 24 . 1 1 5 5 PHE H H 1 7.69847 0.00549 . 1 . . . . 153 Phe H . 17113 1 25 . 1 1 5 5 PHE HA H 1 5.23251 0.01409 . 1 . . . . 153 Phe HA . 17113 1 26 . 1 1 5 5 PHE HB2 H 1 2.60651 0.00285 . 2 . . . . 153 Phe HB2 . 17113 1 27 . 1 1 5 5 PHE HB3 H 1 2.72329 0.00264 . 2 . . . . 153 Phe HB3 . 17113 1 28 . 1 1 5 5 PHE HD1 H 1 7.03022 0.00654 . 3 . . . . 153 Phe HD* . 17113 1 29 . 1 1 5 5 PHE HD2 H 1 7.03022 0.00654 . 3 . . . . 153 Phe HD* . 17113 1 30 . 1 1 5 5 PHE HE1 H 1 7.20369 0.00575 . 3 . . . . 153 Phe HE* . 17113 1 31 . 1 1 5 5 PHE HE2 H 1 7.20369 0.00575 . 3 . . . . 153 Phe HE* . 17113 1 32 . 1 1 5 5 PHE HZ H 1 7.13082 0.00731 . 1 . . . . 153 Phe HZ . 17113 1 33 . 1 1 5 5 PHE C C 13 174.66686 0.00796 . 1 . . . . 153 Phe C . 17113 1 34 . 1 1 5 5 PHE CA C 13 55.68396 0.10194 . 1 . . . . 153 Phe CA . 17113 1 35 . 1 1 5 5 PHE CB C 13 41.81702 0.08667 . 1 . . . . 153 Phe CB . 17113 1 36 . 1 1 5 5 PHE CD1 C 13 131.88984 0.04322 . 3 . . . . 153 Phe CD . 17113 1 37 . 1 1 5 5 PHE CD2 C 13 131.88984 0.04322 . 3 . . . . 153 Phe CD . 17113 1 38 . 1 1 5 5 PHE CE1 C 13 131.12886 0.04386 . 3 . . . . 153 Phe CE . 17113 1 39 . 1 1 5 5 PHE CE2 C 13 131.12886 0.04386 . 3 . . . . 153 Phe CE . 17113 1 40 . 1 1 5 5 PHE CZ C 13 130.08186 0.08591 . 1 . . . . 153 Phe CZ . 17113 1 41 . 1 1 5 5 PHE N N 15 119.1607 0.05629 . 1 . . . . 153 Phe N . 17113 1 42 . 1 1 6 6 HIS H H 1 8.98901 0.01239 . 1 . . . . 154 His H . 17113 1 43 . 1 1 6 6 HIS HD2 H 1 6.47709 0.03281 . 1 . . . . 154 His HD2 . 17113 1 44 . 1 1 6 6 HIS CA C 13 55.5661 0.3 . 1 . . . . 154 His CA . 17113 1 45 . 1 1 6 6 HIS CB C 13 32.44008 0.11113 . 1 . . . . 154 His CB . 17113 1 46 . 1 1 6 6 HIS CD2 C 13 119.18024 0.0229 . 1 . . . . 154 His CD2 . 17113 1 47 . 1 1 6 6 HIS N N 15 120.68581 0.03246 . 1 . . . . 154 His N . 17113 1 48 . 1 1 7 7 TYR HA H 1 5.51179 0.01124 . 1 . . . . 155 Tyr HA . 17113 1 49 . 1 1 7 7 TYR HB2 H 1 2.93792 0.00431 . 2 . . . . 155 Tyr HB2 . 17113 1 50 . 1 1 7 7 TYR HB3 H 1 3.15313 0.01571 . 2 . . . . 155 Tyr HB3 . 17113 1 51 . 1 1 7 7 TYR HD1 H 1 7.23718 0.00437 . 3 . . . . 155 Tyr HD* . 17113 1 52 . 1 1 7 7 TYR HD2 H 1 7.23718 0.00437 . 3 . . . . 155 Tyr HD* . 17113 1 53 . 1 1 7 7 TYR HE1 H 1 6.79186 0.00513 . 3 . . . . 155 Tyr HE* . 17113 1 54 . 1 1 7 7 TYR HE2 H 1 6.79186 0.00513 . 3 . . . . 155 Tyr HE* . 17113 1 55 . 1 1 7 7 TYR CA C 13 56.64951 0.07001 . 1 . . . . 155 Tyr CA . 17113 1 56 . 1 1 7 7 TYR CB C 13 38.24639 0.07682 . 1 . . . . 155 Tyr CB . 17113 1 57 . 1 1 7 7 TYR CD1 C 13 133.44929 0.06052 . 3 . . . . 155 Tyr CD* . 17113 1 58 . 1 1 7 7 TYR CD2 C 13 133.44929 0.06052 . 3 . . . . 155 Tyr CD* . 17113 1 59 . 1 1 7 7 TYR CE1 C 13 118.12332 0.05948 . 3 . . . . 155 Tyr CE* . 17113 1 60 . 1 1 7 7 TYR CE2 C 13 118.12332 0.05948 . 3 . . . . 155 Tyr CE* . 17113 1 61 . 1 1 8 8 ILE H H 1 7.52331 0.00628 . 1 . . . . 156 Ile H . 17113 1 62 . 1 1 8 8 ILE HA H 1 4.46216 0.0061 . 1 . . . . 156 Ile HA . 17113 1 63 . 1 1 8 8 ILE HB H 1 1.98465 0.01166 . 1 . . . . 156 Ile HB . 17113 1 64 . 1 1 8 8 ILE HD11 H 1 0.91023 0.00565 . 2 . . . . 156 Ile HD1* . 17113 1 65 . 1 1 8 8 ILE HD12 H 1 0.91023 0.00565 . 2 . . . . 156 Ile HD1* . 17113 1 66 . 1 1 8 8 ILE HD13 H 1 0.91023 0.00565 . 2 . . . . 156 Ile HD1* . 17113 1 67 . 1 1 8 8 ILE HG12 H 1 1.21685 0.00493 . 2 . . . . 156 Ile HG12 . 17113 1 68 . 1 1 8 8 ILE HG13 H 1 1.47028 0.00417 . 2 . . . . 156 Ile HG13 . 17113 1 69 . 1 1 8 8 ILE HG21 H 1 1.05224 0.00467 . 2 . . . . 156 Ile HG2* . 17113 1 70 . 1 1 8 8 ILE HG22 H 1 1.05224 0.00467 . 2 . . . . 156 Ile HG2* . 17113 1 71 . 1 1 8 8 ILE HG23 H 1 1.05224 0.00467 . 2 . . . . 156 Ile HG2* . 17113 1 72 . 1 1 8 8 ILE CA C 13 59.37993 0.10262 . 1 . . . . 156 Ile CA . 17113 1 73 . 1 1 8 8 ILE CB C 13 40.84164 0.06902 . 1 . . . . 156 Ile CB . 17113 1 74 . 1 1 8 8 ILE CD1 C 13 13.10604 0.03586 . 1 . . . . 156 Ile CD1 . 17113 1 75 . 1 1 8 8 ILE CG1 C 13 27.84711 0.05644 . 1 . . . . 156 Ile CG1 . 17113 1 76 . 1 1 8 8 ILE CG2 C 13 17.27409 0.10124 . 1 . . . . 156 Ile CG2 . 17113 1 77 . 1 1 8 8 ILE N N 15 123.80463 0.05942 . 1 . . . . 156 Ile N . 17113 1 78 . 1 1 10 10 ASN HA H 1 4.0637 0.00643 . 1 . . . . 158 Asn HA . 17113 1 79 . 1 1 10 10 ASN HB2 H 1 2.93574 0.00435 . 2 . . . . 158 Asn HB2 . 17113 1 80 . 1 1 10 10 ASN HB3 H 1 2.9465 0.00304 . 2 . . . . 158 Asn HB3 . 17113 1 81 . 1 1 10 10 ASN HD21 H 1 6.85841 0.00432 . 2 . . . . 158 Asn HD21 . 17113 1 82 . 1 1 10 10 ASN HD22 H 1 7.48918 0.00435 . 2 . . . . 158 Asn HD22 . 17113 1 83 . 1 1 10 10 ASN C C 13 174.2138 0.1 . 1 . . . . 158 Asn C . 17113 1 84 . 1 1 10 10 ASN CA C 13 55.54954 0.06661 . 1 . . . . 158 Asn CA . 17113 1 85 . 1 1 10 10 ASN CB C 13 38.09063 0.05565 . 1 . . . . 158 Asn CB . 17113 1 86 . 1 1 10 10 ASN ND2 N 15 111.18664 0.14803 . 1 . . . . 158 Asn ND2 . 17113 1 87 . 1 1 11 11 HIS H H 1 8.38867 0.00407 . 1 . . . . 159 His H . 17113 1 88 . 1 1 11 11 HIS HA H 1 4.68276 0.01293 . 1 . . . . 159 His HA . 17113 1 89 . 1 1 11 11 HIS HB2 H 1 2.13067 0.0126 . 2 . . . . 159 His HB2 . 17113 1 90 . 1 1 11 11 HIS HB3 H 1 2.97008 0.01851 . 2 . . . . 159 His HB3 . 17113 1 91 . 1 1 11 11 HIS HD2 H 1 7.35853 0.00524 . 1 . . . . 159 His HD2 . 17113 1 92 . 1 1 11 11 HIS HE1 H 1 8.00057 0.00428 . 1 . . . . 159 His HE1 . 17113 1 93 . 1 1 11 11 HIS C C 13 174.47846 0.01326 . 1 . . . . 159 His C . 17113 1 94 . 1 1 11 11 HIS CA C 13 56.17904 0.06376 . 1 . . . . 159 His CA . 17113 1 95 . 1 1 11 11 HIS CB C 13 31.66874 0.08322 . 1 . . . . 159 His CB . 17113 1 96 . 1 1 11 11 HIS CD2 C 13 121.26578 0.09866 . 1 . . . . 159 His CD2 . 17113 1 97 . 1 1 11 11 HIS CE1 C 13 140.14142 0.01082 . 1 . . . . 159 His CE1 . 17113 1 98 . 1 1 11 11 HIS N N 15 120.37209 0.03537 . 1 . . . . 159 His N . 17113 1 99 . 1 1 12 12 GLU H H 1 8.45745 0.00421 . 1 . . . . 160 Glu H . 17113 1 100 . 1 1 12 12 GLU HA H 1 4.47141 0.00722 . 1 . . . . 160 Glu HA . 17113 1 101 . 1 1 12 12 GLU HB2 H 1 1.72951 0.00233 . 2 . . . . 160 Glu HB2 . 17113 1 102 . 1 1 12 12 GLU HB3 H 1 1.84524 0.00434 . 2 . . . . 160 Glu HB3 . 17113 1 103 . 1 1 12 12 GLU HG2 H 1 1.91083 0.02302 . 2 . . . . 160 Glu HG2 . 17113 1 104 . 1 1 12 12 GLU HG3 H 1 2.01699 0.00506 . 2 . . . . 160 Glu HG3 . 17113 1 105 . 1 1 12 12 GLU C C 13 174.57475 0.01863 . 1 . . . . 160 Glu C . 17113 1 106 . 1 1 12 12 GLU CA C 13 53.82012 0.09913 . 1 . . . . 160 Glu CA . 17113 1 107 . 1 1 12 12 GLU CB C 13 31.69486 0.08836 . 1 . . . . 160 Glu CB . 17113 1 108 . 1 1 12 12 GLU CG C 13 36.08414 0.10411 . 1 . . . . 160 Glu CG . 17113 1 109 . 1 1 12 12 GLU N N 15 124.18596 0.05236 . 1 . . . . 160 Glu N . 17113 1 110 . 1 1 13 13 PHE H H 1 8.59526 0.00438 . 1 . . . . 161 Phe H . 17113 1 111 . 1 1 13 13 PHE HA H 1 4.81752 0.00815 . 1 . . . . 161 Phe HA . 17113 1 112 . 1 1 13 13 PHE HB2 H 1 2.67633 0.01106 . 2 . . . . 161 Phe HB2 . 17113 1 113 . 1 1 13 13 PHE HB3 H 1 3.05122 0.01176 . 2 . . . . 161 Phe HB3 . 17113 1 114 . 1 1 13 13 PHE HD1 H 1 6.92559 0.00622 . 3 . . . . 161 Phe HD* . 17113 1 115 . 1 1 13 13 PHE HD2 H 1 6.92559 0.00622 . 3 . . . . 161 Phe HD* . 17113 1 116 . 1 1 13 13 PHE HE1 H 1 6.94118 0.00514 . 3 . . . . 161 Phe HE* . 17113 1 117 . 1 1 13 13 PHE HE2 H 1 6.94118 0.00514 . 3 . . . . 161 Phe HE* . 17113 1 118 . 1 1 13 13 PHE HZ H 1 6.28037 0.00586 . 1 . . . . 161 Phe HZ . 17113 1 119 . 1 1 13 13 PHE C C 13 175.60321 0.01735 . 1 . . . . 161 Phe C . 17113 1 120 . 1 1 13 13 PHE CA C 13 59.99871 0.09091 . 1 . . . . 161 Phe CA . 17113 1 121 . 1 1 13 13 PHE CB C 13 40.191 0.11024 . 1 . . . . 161 Phe CB . 17113 1 122 . 1 1 13 13 PHE CD1 C 13 131.24037 0.18325 . 3 . . . . 161 Phe CD* . 17113 1 123 . 1 1 13 13 PHE CD2 C 13 131.24037 0.18325 . 3 . . . . 161 Phe CD* . 17113 1 124 . 1 1 13 13 PHE CE1 C 13 131.83311 0.18506 . 3 . . . . 161 Phe CE* . 17113 1 125 . 1 1 13 13 PHE CE2 C 13 131.83311 0.18506 . 3 . . . . 161 Phe CE* . 17113 1 126 . 1 1 13 13 PHE CZ C 13 128.59063 0.04094 . 1 . . . . 161 Phe CZ . 17113 1 127 . 1 1 13 13 PHE N N 15 121.45731 0.03557 . 1 . . . . 161 Phe N . 17113 1 128 . 1 1 14 14 ILE H H 1 8.86223 0.0064 . 1 . . . . 162 Ile H . 17113 1 129 . 1 1 14 14 ILE HA H 1 4.97946 0.01084 . 1 . . . . 162 Ile HA . 17113 1 130 . 1 1 14 14 ILE HB H 1 1.91089 0.01059 . 1 . . . . 162 Ile HB . 17113 1 131 . 1 1 14 14 ILE HD11 H 1 0.86477 0.00459 . 2 . . . . 162 Ile HD1* . 17113 1 132 . 1 1 14 14 ILE HD12 H 1 0.86477 0.00459 . 2 . . . . 162 Ile HD1* . 17113 1 133 . 1 1 14 14 ILE HD13 H 1 0.86477 0.00459 . 2 . . . . 162 Ile HD1* . 17113 1 134 . 1 1 14 14 ILE HG12 H 1 1.33325 0.00575 . 2 . . . . 162 Ile HG12 . 17113 1 135 . 1 1 14 14 ILE HG13 H 1 1.58871 0.01499 . 2 . . . . 162 Ile HG13 . 17113 1 136 . 1 1 14 14 ILE HG21 H 1 1.04545 0.00537 . 2 . . . . 162 Ile HG2* . 17113 1 137 . 1 1 14 14 ILE HG22 H 1 1.04545 0.00537 . 2 . . . . 162 Ile HG2* . 17113 1 138 . 1 1 14 14 ILE HG23 H 1 1.04545 0.00537 . 2 . . . . 162 Ile HG2* . 17113 1 139 . 1 1 14 14 ILE C C 13 176.56434 0.02959 . 1 . . . . 162 Ile C . 17113 1 140 . 1 1 14 14 ILE CA C 13 58.87133 0.11325 . 1 . . . . 162 Ile CA . 17113 1 141 . 1 1 14 14 ILE CB C 13 41.39511 0.06467 . 1 . . . . 162 Ile CB . 17113 1 142 . 1 1 14 14 ILE CD1 C 13 13.61999 0.11185 . 1 . . . . 162 Ile CD1 . 17113 1 143 . 1 1 14 14 ILE CG1 C 13 27.34655 0.1063 . 1 . . . . 162 Ile CG1 . 17113 1 144 . 1 1 14 14 ILE CG2 C 13 17.41253 0.05917 . 1 . . . . 162 Ile CG2 . 17113 1 145 . 1 1 14 14 ILE N N 15 120.14861 0.05702 . 1 . . . . 162 Ile N . 17113 1 146 . 1 1 15 15 ALA H H 1 9.10183 0.00673 . 1 . . . . 163 Ala H . 17113 1 147 . 1 1 15 15 ALA HA H 1 4.31166 0.00396 . 1 . . . . 163 Ala HA . 17113 1 148 . 1 1 15 15 ALA HB1 H 1 1.29611 0.00475 . 2 . . . . 163 Ala HB* . 17113 1 149 . 1 1 15 15 ALA HB2 H 1 1.29611 0.00475 . 2 . . . . 163 Ala HB* . 17113 1 150 . 1 1 15 15 ALA HB3 H 1 1.29611 0.00475 . 2 . . . . 163 Ala HB* . 17113 1 151 . 1 1 15 15 ALA C C 13 176.97085 0.01589 . 1 . . . . 163 Ala C . 17113 1 152 . 1 1 15 15 ALA CA C 13 53.20306 0.09171 . 1 . . . . 163 Ala CA . 17113 1 153 . 1 1 15 15 ALA CB C 13 18.55138 0.06372 . 1 . . . . 163 Ala CB . 17113 1 154 . 1 1 15 15 ALA N N 15 132.15914 0.09403 . 1 . . . . 163 Ala N . 17113 1 155 . 1 1 16 16 THR H H 1 8.18747 0.00346 . 1 . . . . 164 Thr H . 17113 1 156 . 1 1 16 16 THR HA H 1 4.3387 0.00585 . 1 . . . . 164 Thr HA . 17113 1 157 . 1 1 16 16 THR HB H 1 3.38573 0.00318 . 1 . . . . 164 Thr HB . 17113 1 158 . 1 1 16 16 THR HG21 H 1 0.39293 0.0082 . 2 . . . . 164 Thr HG2* . 17113 1 159 . 1 1 16 16 THR HG22 H 1 0.39293 0.0082 . 2 . . . . 164 Thr HG2* . 17113 1 160 . 1 1 16 16 THR HG23 H 1 0.39293 0.0082 . 2 . . . . 164 Thr HG2* . 17113 1 161 . 1 1 16 16 THR C C 13 170.86233 0.01174 . 1 . . . . 164 Thr C . 17113 1 162 . 1 1 16 16 THR CA C 13 61.32736 0.0593 . 1 . . . . 164 Thr CA . 17113 1 163 . 1 1 16 16 THR CB C 13 72.13507 0.01917 . 1 . . . . 164 Thr CB . 17113 1 164 . 1 1 16 16 THR CG2 C 13 19.73606 0.11319 . 1 . . . . 164 Thr CG2 . 17113 1 165 . 1 1 16 16 THR N N 15 118.93864 0.04312 . 1 . . . . 164 Thr N . 17113 1 166 . 1 1 17 17 PHE H H 1 8.22813 0.00506 . 1 . . . . 165 Phe H . 17113 1 167 . 1 1 17 17 PHE HA H 1 4.67496 0.01616 . 1 . . . . 165 Phe HA . 17113 1 168 . 1 1 17 17 PHE HB2 H 1 2.83345 9.56E-04 . 2 . . . . 165 Phe HB2 . 17113 1 169 . 1 1 17 17 PHE HB3 H 1 2.90676 0.01519 . 2 . . . . 165 Phe HB3 . 17113 1 170 . 1 1 17 17 PHE HD1 H 1 7.1507 0.00659 . 3 . . . . 165 Phe HD* . 17113 1 171 . 1 1 17 17 PHE HD2 H 1 7.1507 0.00659 . 3 . . . . 165 Phe HD* . 17113 1 172 . 1 1 17 17 PHE HE1 H 1 7.2611 0.00446 . 3 . . . . 165 Phe HE* . 17113 1 173 . 1 1 17 17 PHE HE2 H 1 7.2611 0.00446 . 3 . . . . 165 Phe HE* . 17113 1 174 . 1 1 17 17 PHE HZ H 1 7.25721 0.00553 . 1 . . . . 165 Phe HZ . 17113 1 175 . 1 1 17 17 PHE C C 13 175.19246 0.01412 . 1 . . . . 165 Phe C . 17113 1 176 . 1 1 17 17 PHE CA C 13 56.77268 0.0787 . 1 . . . . 165 Phe CA . 17113 1 177 . 1 1 17 17 PHE CB C 13 39.96268 0.08062 . 1 . . . . 165 Phe CB . 17113 1 178 . 1 1 17 17 PHE CD1 C 13 131.98209 0.02265 . 3 . . . . 165 Phe CD* . 17113 1 179 . 1 1 17 17 PHE CD2 C 13 131.98209 0.02265 . 3 . . . . 165 Phe CD* . 17113 1 180 . 1 1 17 17 PHE CE1 C 13 131.55326 0.09096 . 3 . . . . 165 Phe CE* . 17113 1 181 . 1 1 17 17 PHE CE2 C 13 131.55326 0.09096 . 3 . . . . 165 Phe CE* . 17113 1 182 . 1 1 17 17 PHE CZ C 13 129.86743 0.03272 . 1 . . . . 165 Phe CZ . 17113 1 183 . 1 1 17 17 PHE N N 15 124.09505 0.05611 . 1 . . . . 165 Phe N . 17113 1 184 . 1 1 18 18 PHE H H 1 8.54435 0.00498 . 1 . . . . 166 Phe H . 17113 1 185 . 1 1 18 18 PHE HA H 1 4.62294 0.00438 . 1 . . . . 166 Phe HA . 17113 1 186 . 1 1 18 18 PHE HB2 H 1 2.8817 0.00499 . 2 . . . . 166 Phe HB2 . 17113 1 187 . 1 1 18 18 PHE HB3 H 1 3.26274 0.01533 . 2 . . . . 166 Phe HB3 . 17113 1 188 . 1 1 18 18 PHE HD1 H 1 7.2473 0.00582 . 3 . . . . 166 Phe HD1 . 17113 1 189 . 1 1 18 18 PHE HD2 H 1 7.03896 0.00454 . 3 . . . . 166 Phe HD2 . 17113 1 190 . 1 1 18 18 PHE HZ H 1 7.1339 0.00331 . 1 . . . . 166 Phe HZ . 17113 1 191 . 1 1 18 18 PHE C C 13 175.77575 0.03184 . 1 . . . . 166 Phe C . 17113 1 192 . 1 1 18 18 PHE CA C 13 58.00944 0.06245 . 1 . . . . 166 Phe CA . 17113 1 193 . 1 1 18 18 PHE CB C 13 39.37656 0.06288 . 1 . . . . 166 Phe CB . 17113 1 194 . 1 1 18 18 PHE CD1 C 13 132.42449 0.05304 . 3 . . . . 166 Phe CD* . 17113 1 195 . 1 1 18 18 PHE CD2 C 13 132.42449 0.05304 . 3 . . . . 166 Phe CD* . 17113 1 196 . 1 1 18 18 PHE CE1 C 13 130.57757 0.03661 . 3 . . . . 166 Phe CE* . 17113 1 197 . 1 1 18 18 PHE CE2 C 13 130.57757 0.03661 . 3 . . . . 166 Phe CE* . 17113 1 198 . 1 1 18 18 PHE CZ C 13 129.12085 0.03032 . 1 . . . . 166 Phe CZ . 17113 1 199 . 1 1 18 18 PHE N N 15 124.64804 0.08991 . 1 . . . . 166 Phe N . 17113 1 200 . 1 1 19 19 GLY H H 1 8.71453 0.00829 . 1 . . . . 167 Gly H . 17113 1 201 . 1 1 19 19 GLY HA2 H 1 3.84901 0.00478 . 2 . . . . 167 Gly HA2 . 17113 1 202 . 1 1 19 19 GLY HA3 H 1 4.14268 0.00362 . 2 . . . . 167 Gly HA3 . 17113 1 203 . 1 1 19 19 GLY C C 13 173.68431 0.02707 . 1 . . . . 167 Gly C . 17113 1 204 . 1 1 19 19 GLY CA C 13 45.57519 0.08848 . 1 . . . . 167 Gly CA . 17113 1 205 . 1 1 19 19 GLY N N 15 110.43748 0.11448 . 1 . . . . 167 Gly N . 17113 1 206 . 1 1 20 20 GLN H H 1 7.71009 0.0075 . 1 . . . . 168 Gln H . 17113 1 207 . 1 1 20 20 GLN HA H 1 4.54988 0.00377 . 1 . . . . 168 Gln HA . 17113 1 208 . 1 1 20 20 GLN HB2 H 1 1.77561 0.01128 . 2 . . . . 168 Gln HB2 . 17113 1 209 . 1 1 20 20 GLN HB3 H 1 1.99178 0.00355 . 2 . . . . 168 Gln HB3 . 17113 1 210 . 1 1 20 20 GLN HE21 H 1 6.85853 0.00378 . 2 . . . . 168 Gln HE21 . 17113 1 211 . 1 1 20 20 GLN HE22 H 1 7.52265 0.00849 . 2 . . . . 168 Gln HE22 . 17113 1 212 . 1 1 20 20 GLN HG2 H 1 2.20052 0.0067 . 2 . . . . 168 Gln HG2 . 17113 1 213 . 1 1 20 20 GLN HG3 H 1 2.23679 0.01377 . 2 . . . . 168 Gln HG3 . 17113 1 214 . 1 1 20 20 GLN C C 13 172.58155 0.1 . 1 . . . . 168 Gln C . 17113 1 215 . 1 1 20 20 GLN CA C 13 52.59522 0.10427 . 1 . . . . 168 Gln CA . 17113 1 216 . 1 1 20 20 GLN CB C 13 29.44514 0.06264 . 1 . . . . 168 Gln CB . 17113 1 217 . 1 1 20 20 GLN CG C 13 32.91264 0.10778 . 1 . . . . 168 Gln CG . 17113 1 218 . 1 1 20 20 GLN N N 15 117.49152 0.03673 . 1 . . . . 168 Gln N . 17113 1 219 . 1 1 20 20 GLN NE2 N 15 112.20879 0.18351 . 1 . . . . 168 Gln NE2 . 17113 1 220 . 1 1 21 21 PRO HA H 1 3.9084 0.01775 . 1 . . . . 169 Pro HA . 17113 1 221 . 1 1 21 21 PRO HB2 H 1 1.13353 0.00706 . 2 . . . . 169 Pro HB2 . 17113 1 222 . 1 1 21 21 PRO HB3 H 1 1.1748 0.00138 . 2 . . . . 169 Pro HB3 . 17113 1 223 . 1 1 21 21 PRO HD2 H 1 2.82015 0.0186 . 2 . . . . 169 Pro HD2 . 17113 1 224 . 1 1 21 21 PRO HD3 H 1 3.18657 0.00754 . 2 . . . . 169 Pro HD3 . 17113 1 225 . 1 1 21 21 PRO HG2 H 1 0.67336 0.00656 . 2 . . . . 169 Pro HG2 . 17113 1 226 . 1 1 21 21 PRO HG3 H 1 1.48658 0.00941 . 2 . . . . 169 Pro HG3 . 17113 1 227 . 1 1 21 21 PRO C C 13 176.4237 0.01774 . 1 . . . . 169 Pro C . 17113 1 228 . 1 1 21 21 PRO CA C 13 63.6883 0.0633 . 1 . . . . 169 Pro CA . 17113 1 229 . 1 1 21 21 PRO CB C 13 31.00911 0.06984 . 1 . . . . 169 Pro CB . 17113 1 230 . 1 1 21 21 PRO CD C 13 49.9733 0.06281 . 1 . . . . 169 Pro CD . 17113 1 231 . 1 1 21 21 PRO CG C 13 26.79454 0.3 . 1 . . . . 169 Pro CG . 17113 1 232 . 1 1 22 22 THR H H 1 7.69554 0.00569 . 1 . . . . 170 Thr H . 17113 1 233 . 1 1 22 22 THR HA H 1 4.38128 0.00896 . 1 . . . . 170 Thr HA . 17113 1 234 . 1 1 22 22 THR HB H 1 3.31902 0.00466 . 1 . . . . 170 Thr HB . 17113 1 235 . 1 1 22 22 THR HG21 H 1 0.58415 0.00527 . 2 . . . . 170 Thr HG2* . 17113 1 236 . 1 1 22 22 THR HG22 H 1 0.58415 0.00527 . 2 . . . . 170 Thr HG2* . 17113 1 237 . 1 1 22 22 THR HG23 H 1 0.58415 0.00527 . 2 . . . . 170 Thr HG2* . 17113 1 238 . 1 1 22 22 THR C C 13 172.10631 0.01313 . 1 . . . . 170 Thr C . 17113 1 239 . 1 1 22 22 THR CA C 13 61.33277 0.08985 . 1 . . . . 170 Thr CA . 17113 1 240 . 1 1 22 22 THR CB C 13 71.94377 0.11059 . 1 . . . . 170 Thr CB . 17113 1 241 . 1 1 22 22 THR CG2 C 13 19.50009 0.08338 . 1 . . . . 170 Thr CG2 . 17113 1 242 . 1 1 22 22 THR N N 15 121.29745 0.05473 . 1 . . . . 170 Thr N . 17113 1 243 . 1 1 23 23 PHE H H 1 8.77298 0.00525 . 1 . . . . 171 Phe H . 17113 1 244 . 1 1 23 23 PHE HA H 1 3.98295 0.00957 . 1 . . . . 171 Phe HA . 17113 1 245 . 1 1 23 23 PHE HB2 H 1 2.55632 0.00446 . 2 . . . . 171 Phe HB2 . 17113 1 246 . 1 1 23 23 PHE HB3 H 1 2.60613 0.01717 . 2 . . . . 171 Phe HB3 . 17113 1 247 . 1 1 23 23 PHE HD1 H 1 6.75338 0.0057 . 3 . . . . 171 Phe HD* . 17113 1 248 . 1 1 23 23 PHE HD2 H 1 6.75338 0.0057 . 3 . . . . 171 Phe HD* . 17113 1 249 . 1 1 23 23 PHE HE1 H 1 7.07102 0.0048 . 3 . . . . 171 Phe HE* . 17113 1 250 . 1 1 23 23 PHE HE2 H 1 7.07102 0.0048 . 3 . . . . 171 Phe HE* . 17113 1 251 . 1 1 23 23 PHE C C 13 173.9367 0.02943 . 1 . . . . 171 Phe C . 17113 1 252 . 1 1 23 23 PHE CA C 13 58.56627 0.06921 . 1 . . . . 171 Phe CA . 17113 1 253 . 1 1 23 23 PHE CB C 13 40.11675 0.07108 . 1 . . . . 171 Phe CB . 17113 1 254 . 1 1 23 23 PHE CD1 C 13 131.41163 0.02371 . 3 . . . . 171 Phe CD* . 17113 1 255 . 1 1 23 23 PHE CD2 C 13 131.41163 0.02371 . 3 . . . . 171 Phe CD* . 17113 1 256 . 1 1 23 23 PHE CE1 C 13 131.35186 0.07518 . 3 . . . . 171 Phe CE* . 17113 1 257 . 1 1 23 23 PHE CE2 C 13 131.35186 0.07518 . 3 . . . . 171 Phe CE* . 17113 1 258 . 1 1 23 23 PHE N N 15 127.08293 0.05294 . 1 . . . . 171 Phe N . 17113 1 259 . 1 1 24 24 CYS H H 1 8.15641 0.00315 . 1 . . . . 172 CYS H . 17113 1 260 . 1 1 24 24 CYS HA H 1 4.33892 0.00527 . 1 . . . . 172 CYS HA . 17113 1 261 . 1 1 24 24 CYS HB2 H 1 2.12449 0.00585 . 2 . . . . 172 CYS HB2 . 17113 1 262 . 1 1 24 24 CYS HB3 H 1 3.34611 0.0041 . 2 . . . . 172 CYS HB3 . 17113 1 263 . 1 1 24 24 CYS C C 13 177.35764 0.00585 . 1 . . . . 172 CYS C . 17113 1 264 . 1 1 24 24 CYS CA C 13 58.04048 0.0676 . 1 . . . . 172 CYS CA . 17113 1 265 . 1 1 24 24 CYS CB C 13 30.78655 0.11261 . 1 . . . . 172 CYS CB . 17113 1 266 . 1 1 24 24 CYS N N 15 125.09868 0.0698 . 1 . . . . 172 CYS N . 17113 1 267 . 1 1 25 25 SER H H 1 9.20821 0.00428 . 1 . . . . 173 Ser H . 17113 1 268 . 1 1 25 25 SER HA H 1 4.19171 0.00412 . 1 . . . . 173 Ser HA . 17113 1 269 . 1 1 25 25 SER HB2 H 1 3.9252 0.0082 . 2 . . . . 173 Ser HB2 . 17113 1 270 . 1 1 25 25 SER HB3 H 1 4.12163 0.00909 . 2 . . . . 173 Ser HB3 . 17113 1 271 . 1 1 25 25 SER C C 13 174.49967 0.02159 . 1 . . . . 173 Ser C . 17113 1 272 . 1 1 25 25 SER CA C 13 61.67405 0.05728 . 1 . . . . 173 Ser CA . 17113 1 273 . 1 1 25 25 SER CB C 13 63.90294 0.1567 . 1 . . . . 173 Ser CB . 17113 1 274 . 1 1 25 25 SER N N 15 124.43344 0.04257 . 1 . . . . 173 Ser N . 17113 1 275 . 1 1 26 26 VAL H H 1 8.95379 0.00705 . 1 . . . . 174 Val H . 17113 1 276 . 1 1 26 26 VAL HA H 1 4.04515 0.00465 . 1 . . . . 174 Val HA . 17113 1 277 . 1 1 26 26 VAL HB H 1 2.09588 0.00471 . 1 . . . . 174 Val HB . 17113 1 278 . 1 1 26 26 VAL HG11 H 1 0.95106 0.00322 . 2 . . . . 174 Val HG1* . 17113 1 279 . 1 1 26 26 VAL HG12 H 1 0.95106 0.00322 . 2 . . . . 174 Val HG1* . 17113 1 280 . 1 1 26 26 VAL HG13 H 1 0.95106 0.00322 . 2 . . . . 174 Val HG1* . 17113 1 281 . 1 1 26 26 VAL HG21 H 1 0.95212 9.98E-04 . 2 . . . . 174 Val HG2* . 17113 1 282 . 1 1 26 26 VAL HG22 H 1 0.95212 9.98E-04 . 2 . . . . 174 Val HG2* . 17113 1 283 . 1 1 26 26 VAL HG23 H 1 0.95212 9.98E-04 . 2 . . . . 174 Val HG2* . 17113 1 284 . 1 1 26 26 VAL C C 13 176.72193 0.02948 . 1 . . . . 174 Val C . 17113 1 285 . 1 1 26 26 VAL CA C 13 65.13856 0.15145 . 1 . . . . 174 Val CA . 17113 1 286 . 1 1 26 26 VAL CB C 13 33.18447 0.04226 . 1 . . . . 174 Val CB . 17113 1 287 . 1 1 26 26 VAL CG1 C 13 21.15271 0.10451 . 2 . . . . 174 Val CG1 . 17113 1 288 . 1 1 26 26 VAL CG2 C 13 22.40533 0.12162 . 2 . . . . 174 Val CG2 . 17113 1 289 . 1 1 26 26 VAL N N 15 123.24347 0.03345 . 1 . . . . 174 Val N . 17113 1 290 . 1 1 27 27 CYS H H 1 8.10486 0.00551 . 1 . . . . 175 CYS H . 17113 1 291 . 1 1 27 27 CYS HA H 1 4.78852 0.00388 . 1 . . . . 175 CYS HA . 17113 1 292 . 1 1 27 27 CYS HB2 H 1 2.89736 0.01021 . 2 . . . . 175 CYS HB2 . 17113 1 293 . 1 1 27 27 CYS HB3 H 1 3.26471 0.00614 . 2 . . . . 175 CYS HB3 . 17113 1 294 . 1 1 27 27 CYS C C 13 175.76833 0.00914 . 1 . . . . 175 CYS C . 17113 1 295 . 1 1 27 27 CYS CA C 13 59.16109 0.04641 . 1 . . . . 175 CYS CA . 17113 1 296 . 1 1 27 27 CYS CB C 13 31.15602 0.05206 . 1 . . . . 175 CYS CB . 17113 1 297 . 1 1 27 27 CYS N N 15 118.01161 0.04627 . 1 . . . . 175 CYS N . 17113 1 298 . 1 1 28 28 LYS H H 1 7.81267 0.00674 . 1 . . . . 176 Lys H . 17113 1 299 . 1 1 28 28 LYS HA H 1 3.78099 0.01329 . 1 . . . . 176 Lys HA . 17113 1 300 . 1 1 28 28 LYS HB2 H 1 1.91991 0.00302 . 2 . . . . 176 Lys HB2 . 17113 1 301 . 1 1 28 28 LYS HB3 H 1 2.15216 0.00927 . 2 . . . . 176 Lys HB3 . 17113 1 302 . 1 1 28 28 LYS HD2 H 1 1.56085 0.00703 . 2 . . . . 176 Lys HD2 . 17113 1 303 . 1 1 28 28 LYS HD3 H 1 1.57773 0.01 . 2 . . . . 176 Lys HD3 . 17113 1 304 . 1 1 28 28 LYS HE2 H 1 2.93089 0.0118 . 2 . . . . 176 Lys HE2 . 17113 1 305 . 1 1 28 28 LYS HE3 H 1 2.96002 0.00422 . 2 . . . . 176 Lys HE3 . 17113 1 306 . 1 1 28 28 LYS HG2 H 1 1.20119 0.0152 . 2 . . . . 176 Lys HG2 . 17113 1 307 . 1 1 28 28 LYS HG3 H 1 1.28083 0.00643 . 2 . . . . 176 Lys HG3 . 17113 1 308 . 1 1 28 28 LYS C C 13 174.70301 0.02264 . 1 . . . . 176 Lys C . 17113 1 309 . 1 1 28 28 LYS CA C 13 57.66807 0.10159 . 1 . . . . 176 Lys CA . 17113 1 310 . 1 1 28 28 LYS CB C 13 28.68118 0.03595 . 1 . . . . 176 Lys CB . 17113 1 311 . 1 1 28 28 LYS CE C 13 42.29046 0.13325 . 1 . . . . 176 Lys CE . 17113 1 312 . 1 1 28 28 LYS CG C 13 25.03165 0.02567 . 1 . . . . 176 Lys CG . 17113 1 313 . 1 1 28 28 LYS N N 15 116.42604 0.03668 . 1 . . . . 176 Lys N . 17113 1 314 . 1 1 29 29 GLU H H 1 7.94965 0.00504 . 1 . . . . 177 Glu H . 17113 1 315 . 1 1 29 29 GLU HA H 1 4.66403 0.00838 . 1 . . . . 177 Glu Ha . 17113 1 316 . 1 1 29 29 GLU HB2 H 1 2.13657 0.01 . 2 . . . . 177 Glu HB2 . 17113 1 317 . 1 1 29 29 GLU HB3 H 1 2.28731 0.00569 . 2 . . . . 177 Glu HB3 . 17113 1 318 . 1 1 29 29 GLU HG2 H 1 2.30014 0.00627 . 2 . . . . 177 Glu HG2 . 17113 1 319 . 1 1 29 29 GLU HG3 H 1 2.4158 0.01463 . 2 . . . . 177 Glu HG3 . 17113 1 320 . 1 1 29 29 GLU C C 13 176.78284 0.014 . 1 . . . . 177 Glu C . 17113 1 321 . 1 1 29 29 GLU CA C 13 54.92285 0.02547 . 1 . . . . 177 Glu CA . 17113 1 322 . 1 1 29 29 GLU CB C 13 31.88889 0.0266 . 1 . . . . 177 Glu CB . 17113 1 323 . 1 1 29 29 GLU CG C 13 36.32708 0.05531 . 1 . . . . 177 Glu CG . 17113 1 324 . 1 1 29 29 GLU N N 15 118.05908 0.05709 . 1 . . . . 177 Glu N . 17113 1 325 . 1 1 30 30 PHE H H 1 8.85525 0.00437 . 1 . . . . 178 Phe H . 17113 1 326 . 1 1 30 30 PHE HA H 1 4.40922 0.00737 . 1 . . . . 178 Phe HA . 17113 1 327 . 1 1 30 30 PHE HB2 H 1 2.5355 0.00814 . 2 . . . . 178 Phe HB2 . 17113 1 328 . 1 1 30 30 PHE HB3 H 1 2.80629 0.00714 . 2 . . . . 178 Phe HB3 . 17113 1 329 . 1 1 30 30 PHE HD1 H 1 6.82444 0.00402 . 3 . . . . 178 Phe HD* . 17113 1 330 . 1 1 30 30 PHE HD2 H 1 6.82444 0.00402 . 3 . . . . 178 Phe HD* . 17113 1 331 . 1 1 30 30 PHE HE1 H 1 7.05384 2.48E-04 . 3 . . . . 178 Phe HE* . 17113 1 332 . 1 1 30 30 PHE HE2 H 1 7.05384 2.48E-04 . 3 . . . . 178 Phe HE* . 17113 1 333 . 1 1 30 30 PHE C C 13 176.99825 0.1 . 1 . . . . 178 Phe C . 17113 1 334 . 1 1 30 30 PHE CA C 13 58.81302 0.13277 . 1 . . . . 178 Phe CA . 17113 1 335 . 1 1 30 30 PHE CB C 13 39.71876 0.04958 . 1 . . . . 178 Phe CB . 17113 1 336 . 1 1 30 30 PHE CD1 C 13 130.77594 0.16664 . 3 . . . . 178 Phe CD* . 17113 1 337 . 1 1 30 30 PHE CD2 C 13 130.77594 0.16664 . 3 . . . . 178 Phe CD* . 17113 1 338 . 1 1 30 30 PHE N N 15 119.27043 0.02775 . 1 . . . . 178 Phe N . 17113 1 339 . 1 1 31 31 VAL HA H 1 4.07445 0.00789 . 1 . . . . 179 Val HA . 17113 1 340 . 1 1 31 31 VAL HB H 1 1.54815 0.00683 . 1 . . . . 179 Val HB . 17113 1 341 . 1 1 31 31 VAL HG11 H 1 0.04389 0.00617 . 2 . . . . 179 Val HG1* . 17113 1 342 . 1 1 31 31 VAL HG12 H 1 0.04389 0.00617 . 2 . . . . 179 Val HG1* . 17113 1 343 . 1 1 31 31 VAL HG13 H 1 0.04389 0.00617 . 2 . . . . 179 Val HG1* . 17113 1 344 . 1 1 31 31 VAL HG21 H 1 0.59555 0.00695 . 2 . . . . 179 Val HG2* . 17113 1 345 . 1 1 31 31 VAL HG22 H 1 0.59555 0.00695 . 2 . . . . 179 Val HG2* . 17113 1 346 . 1 1 31 31 VAL HG23 H 1 0.59555 0.00695 . 2 . . . . 179 Val HG2* . 17113 1 347 . 1 1 31 31 VAL C C 13 174.29653 0.0825 . 1 . . . . 179 Val C . 17113 1 348 . 1 1 31 31 VAL CA C 13 61.4976 0.05769 . 1 . . . . 179 Val CA . 17113 1 349 . 1 1 31 31 VAL CB C 13 31.15414 0.08229 . 1 . . . . 179 Val CB . 17113 1 350 . 1 1 31 31 VAL CG1 C 13 19.25426 0.06384 . 2 . . . . 179 Val CG1 . 17113 1 351 . 1 1 32 32 TRP H H 1 8.11626 0.00801 . 1 . . . . 180 Trp H . 17113 1 352 . 1 1 32 32 TRP HA H 1 4.83533 0.00751 . 1 . . . . 180 Trp HA . 17113 1 353 . 1 1 32 32 TRP HB2 H 1 3.14078 0.01277 . 2 . . . . 180 Trp HB2 . 17113 1 354 . 1 1 32 32 TRP HB3 H 1 3.23294 0.01091 . 2 . . . . 180 Trp HB3 . 17113 1 355 . 1 1 32 32 TRP HD1 H 1 7.19845 0.01008 . 1 . . . . 180 Trp HD1 . 17113 1 356 . 1 1 32 32 TRP HE1 H 1 10.04723 0.00412 . 1 . . . . 180 Trp HE1 . 17113 1 357 . 1 1 32 32 TRP HE3 H 1 7.63025 0.00583 . 1 . . . . 180 Trp HE3 . 17113 1 358 . 1 1 32 32 TRP HH2 H 1 7.13792 0.00297 . 1 . . . . 180 Trp HH2 . 17113 1 359 . 1 1 32 32 TRP HZ2 H 1 7.46652 0.00647 . 1 . . . . 180 Trp HZ2 . 17113 1 360 . 1 1 32 32 TRP HZ3 H 1 6.95928 0.00424 . 1 . . . . 180 Trp HZ3 . 17113 1 361 . 1 1 32 32 TRP C C 13 175.18883 0.01122 . 1 . . . . 180 Trp C . 17113 1 362 . 1 1 32 32 TRP CA C 13 56.38495 0.15285 . 1 . . . . 180 Trp CA . 17113 1 363 . 1 1 32 32 TRP CB C 13 31.06318 0.07526 . 1 . . . . 180 Trp CB . 17113 1 364 . 1 1 32 32 TRP CD1 C 13 126.66497 0.07944 . 1 . . . . 180 Trp CD1 . 17113 1 365 . 1 1 32 32 TRP CE3 C 13 120.96517 0.02002 . 1 . . . . 180 Trp CE3 . 17113 1 366 . 1 1 32 32 TRP CH2 C 13 124.73892 0.04236 . 1 . . . . 180 Trp CH2 . 17113 1 367 . 1 1 32 32 TRP CZ2 C 13 114.69099 0.01781 . 1 . . . . 180 Trp CZ2 . 17113 1 368 . 1 1 32 32 TRP CZ3 C 13 122.26294 0.03332 . 1 . . . . 180 Trp CZ3 . 17113 1 369 . 1 1 32 32 TRP N N 15 123.81949 0.0439 . 1 . . . . 180 Trp N . 17113 1 370 . 1 1 32 32 TRP NE1 N 15 129.61661 0.04491 . 1 . . . . 180 Trp NE1 . 17113 1 371 . 1 1 33 33 GLY H H 1 7.83523 0.00669 . 1 . . . . 181 Gly H . 17113 1 372 . 1 1 33 33 GLY HA2 H 1 3.52983 0.00518 . 2 . . . . 181 Gly HA2 . 17113 1 373 . 1 1 33 33 GLY HA3 H 1 3.97477 0.0073 . 2 . . . . 181 Gly HA3 . 17113 1 374 . 1 1 33 33 GLY C C 13 174.27708 0.01086 . 1 . . . . 181 Gly C . 17113 1 375 . 1 1 33 33 GLY CA C 13 45.31095 0.11952 . 1 . . . . 181 Gly CA . 17113 1 376 . 1 1 33 33 GLY N N 15 110.09961 0.0891 . 1 . . . . 181 Gly N . 17113 1 377 . 1 1 34 34 LEU H H 1 8.39462 0.00865 . 1 . . . . 182 Leu H . 17113 1 378 . 1 1 34 34 LEU HA H 1 4.09644 0.00257 . 1 . . . . 182 Leu HA . 17113 1 379 . 1 1 34 34 LEU HB2 H 1 1.55151 0.02068 . 2 . . . . 182 Leu HB2 . 17113 1 380 . 1 1 34 34 LEU HB3 H 1 1.59328 0.0052 . 2 . . . . 182 Leu HB3 . 17113 1 381 . 1 1 34 34 LEU HD11 H 1 0.82259 0.00489 . 2 . . . . 182 Leu HD1* . 17113 1 382 . 1 1 34 34 LEU HD12 H 1 0.82259 0.00489 . 2 . . . . 182 Leu HD1* . 17113 1 383 . 1 1 34 34 LEU HD13 H 1 0.82259 0.00489 . 2 . . . . 182 Leu HD1* . 17113 1 384 . 1 1 34 34 LEU HD21 H 1 0.88251 0.0032 . 2 . . . . 182 Leu HD2* . 17113 1 385 . 1 1 34 34 LEU HD22 H 1 0.88251 0.0032 . 2 . . . . 182 Leu HD2* . 17113 1 386 . 1 1 34 34 LEU HD23 H 1 0.88251 0.0032 . 2 . . . . 182 Leu HD2* . 17113 1 387 . 1 1 34 34 LEU HG H 1 1.60817 0.00624 . 1 . . . . 182 Leu HG . 17113 1 388 . 1 1 34 34 LEU C C 13 177.3294 0.00935 . 1 . . . . 182 Leu C . 17113 1 389 . 1 1 34 34 LEU CA C 13 56.42553 0.12897 . 1 . . . . 182 Leu CA . 17113 1 390 . 1 1 34 34 LEU CB C 13 41.94237 0.04612 . 1 . . . . 182 Leu CB . 17113 1 391 . 1 1 34 34 LEU CD1 C 13 23.46677 0.07181 . 2 . . . . 182 Leu CD1 . 17113 1 392 . 1 1 34 34 LEU CD2 C 13 24.69442 0.10015 . 2 . . . . 182 Leu CD2 . 17113 1 393 . 1 1 34 34 LEU CG C 13 27.04202 0.02021 . 1 . . . . 182 Leu CG . 17113 1 394 . 1 1 34 34 LEU N N 15 122.98532 0.1651 . 1 . . . . 182 Leu N . 17113 1 395 . 1 1 35 35 ASN H H 1 8.2862 0.00261 . 1 . . . . 183 Asn H . 17113 1 396 . 1 1 35 35 ASN HA H 1 4.78083 0.01247 . 1 . . . . 183 Asn HA . 17113 1 397 . 1 1 35 35 ASN HB2 H 1 2.78415 1.09E-04 . 2 . . . . 183 Asn HB2 . 17113 1 398 . 1 1 35 35 ASN HB3 H 1 2.82708 0.01581 . 2 . . . . 183 Asn HB3 . 17113 1 399 . 1 1 35 35 ASN HD21 H 1 6.90281 0.01669 . 2 . . . . 183 Asn HD21 . 17113 1 400 . 1 1 35 35 ASN HD22 H 1 7.61385 0.00603 . 2 . . . . 183 Asn HD22 . 17113 1 401 . 1 1 35 35 ASN C C 13 174.61025 0.1 . 1 . . . . 183 Asn C . 17113 1 402 . 1 1 35 35 ASN CA C 13 52.86859 0.0746 . 1 . . . . 183 Asn CA . 17113 1 403 . 1 1 35 35 ASN CB C 13 38.81969 0.13106 . 1 . . . . 183 Asn CB . 17113 1 404 . 1 1 35 35 ASN N N 15 116.00762 0.04872 . 1 . . . . 183 Asn N . 17113 1 405 . 1 1 35 35 ASN ND2 N 15 112.87053 0.0411 . 1 . . . . 183 Asn ND2 . 17113 1 406 . 1 1 36 36 LYS H H 1 7.85189 0.01561 . 1 . . . . 184 Lys H . 17113 1 407 . 1 1 36 36 LYS HA H 1 4.25509 0.01282 . 1 . . . . 184 Lys HA . 17113 1 408 . 1 1 36 36 LYS HB2 H 1 1.67154 0.00644 . 2 . . . . 184 Lys HB1 . 17113 1 409 . 1 1 36 36 LYS HB3 H 1 1.92716 0.01932 . 2 . . . . 184 Lys HB2 . 17113 1 410 . 1 1 36 36 LYS HD2 H 1 1.48573 0.00719 . 2 . . . . 184 Lys HD2 . 17113 1 411 . 1 1 36 36 LYS HD3 H 1 1.5459 0.00618 . 2 . . . . 184 Lys HD3 . 17113 1 412 . 1 1 36 36 LYS HE2 H 1 2.57381 0.00437 . 2 . . . . 184 Lys HE2 . 17113 1 413 . 1 1 36 36 LYS HE3 H 1 2.58173 0.00761 . 2 . . . . 184 Lys HE3 . 17113 1 414 . 1 1 36 36 LYS HG2 H 1 1.0499 0.0107 . 2 . . . . 184 Lys HG2 . 17113 1 415 . 1 1 36 36 LYS HG3 H 1 1.25613 0.01305 . 2 . . . . 184 Lys HG3 . 17113 1 416 . 1 1 36 36 LYS C C 13 175.07167 0.05274 . 1 . . . . 184 Lys C . 17113 1 417 . 1 1 36 36 LYS CA C 13 56.12452 0.03466 . 1 . . . . 184 Lys CA . 17113 1 418 . 1 1 36 36 LYS CB C 13 32.36985 0.07041 . 1 . . . . 184 Lys CB . 17113 1 419 . 1 1 36 36 LYS CD C 13 29.26115 0.07982 . 1 . . . . 184 Lys CD . 17113 1 420 . 1 1 36 36 LYS CE C 13 41.84126 0.07497 . 1 . . . . 184 Lys CE . 17113 1 421 . 1 1 36 36 LYS CG C 13 25.0007 0.06269 . 1 . . . . 184 Lys CG . 17113 1 422 . 1 1 36 36 LYS N N 15 119.04943 0.03175 . 1 . . . . 184 Lys N . 17113 1 423 . 1 1 37 37 GLN H H 1 8.0959 0.00918 . 1 . . . . 185 Gln H . 17113 1 424 . 1 1 37 37 GLN HA H 1 4.30615 0.01517 . 1 . . . . 185 Gln HA . 17113 1 425 . 1 1 37 37 GLN HB2 H 1 1.793 0.01 . 2 . . . . 185 Gln HB2 . 17113 1 426 . 1 1 37 37 GLN HB3 H 1 1.80647 0.01 . 2 . . . . 185 Gln HB3 . 17113 1 427 . 1 1 37 37 GLN HE21 H 1 6.84795 0.00964 . 2 . . . . 185 Gln HE21 . 17113 1 428 . 1 1 37 37 GLN HE22 H 1 7.10672 0.00389 . 2 . . . . 185 Gln HE22 . 17113 1 429 . 1 1 37 37 GLN HG2 H 1 1.95722 0.00593 . 2 . . . . 185 Gln HG2 . 17113 1 430 . 1 1 37 37 GLN HG3 H 1 1.96231 0.00149 . 2 . . . . 185 Gln HG3 . 17113 1 431 . 1 1 37 37 GLN C C 13 176.39709 0.01603 . 1 . . . . 185 Gln C . 17113 1 432 . 1 1 37 37 GLN CA C 13 55.70821 0.02509 . 1 . . . . 185 Gln CA . 17113 1 433 . 1 1 37 37 GLN CB C 13 29.99036 0.08422 . 1 . . . . 185 Gln CB . 17113 1 434 . 1 1 37 37 GLN CG C 13 34.114 0.11766 . 1 . . . . 185 Gln CG . 17113 1 435 . 1 1 37 37 GLN N N 15 119.00073 0.06309 . 1 . . . . 185 Gln N . 17113 1 436 . 1 1 37 37 GLN NE2 N 15 112.29621 0.15462 . 1 . . . . 185 Gln NE2 . 17113 1 437 . 1 1 38 38 GLY H H 1 8.21876 0.00265 . 1 . . . . 186 Gly H . 17113 1 438 . 1 1 38 38 GLY HA2 H 1 3.99796 0.01233 . 2 . . . . 186 Gly HA2 . 17113 1 439 . 1 1 38 38 GLY HA3 H 1 4.22597 0.00455 . 2 . . . . 186 Gly HA3 . 17113 1 440 . 1 1 38 38 GLY C C 13 171.62641 0.01391 . 1 . . . . 186 Gly C . 17113 1 441 . 1 1 38 38 GLY CA C 13 45.21064 0.09425 . 1 . . . . 186 Gly CA . 17113 1 442 . 1 1 38 38 GLY N N 15 111.41862 0.03534 . 1 . . . . 186 Gly N . 17113 1 443 . 1 1 39 39 TYR H H 1 8.90982 0.00679 . 1 . . . . 187 Tyr H . 17113 1 444 . 1 1 39 39 TYR HA H 1 5.48604 0.00919 . 1 . . . . 187 Tyr HA . 17113 1 445 . 1 1 39 39 TYR HB2 H 1 2.33662 0.00601 . 2 . . . . 187 Tyr HB2 . 17113 1 446 . 1 1 39 39 TYR HB3 H 1 2.72904 0.00756 . 2 . . . . 187 Tyr HB3 . 17113 1 447 . 1 1 39 39 TYR HD1 H 1 6.63021 0.0034 . 3 . . . . 187 Tyr HD* . 17113 1 448 . 1 1 39 39 TYR HD2 H 1 6.63021 0.0034 . 3 . . . . 187 Tyr HD* . 17113 1 449 . 1 1 39 39 TYR HE1 H 1 6.68796 0.00261 . 3 . . . . 187 Tyr HE* . 17113 1 450 . 1 1 39 39 TYR HE2 H 1 6.68796 0.00261 . 3 . . . . 187 Tyr HE* . 17113 1 451 . 1 1 39 39 TYR C C 13 174.20664 0.01608 . 1 . . . . 187 Tyr C . 17113 1 452 . 1 1 39 39 TYR CA C 13 56.16414 0.03193 . 1 . . . . 187 Tyr CA . 17113 1 453 . 1 1 39 39 TYR CB C 13 43.01385 0.04808 . 1 . . . . 187 Tyr CB . 17113 1 454 . 1 1 39 39 TYR CD1 C 13 132.31324 0.05229 . 3 . . . . 187 Tyr CD* . 17113 1 455 . 1 1 39 39 TYR CD2 C 13 132.31324 0.05229 . 3 . . . . 187 Tyr CD* . 17113 1 456 . 1 1 39 39 TYR CE1 C 13 118.29953 0.07992 . 3 . . . . 187 Tyr CE* . 17113 1 457 . 1 1 39 39 TYR CE2 C 13 118.29953 0.07992 . 3 . . . . 187 Tyr CE* . 17113 1 458 . 1 1 39 39 TYR N N 15 119.0903 0.05901 . 1 . . . . 187 Tyr N . 17113 1 459 . 1 1 40 40 LYS H H 1 8.90612 0.00544 . 1 . . . . 188 Lys H . 17113 1 460 . 1 1 40 40 LYS HA H 1 5.88215 0.00906 . 1 . . . . 188 Lys HA . 17113 1 461 . 1 1 40 40 LYS HB2 H 1 1.72593 0.00338 . 2 . . . . 188 Lys HB2 . 17113 1 462 . 1 1 40 40 LYS HB3 H 1 1.93002 0.00445 . 2 . . . . 188 Lys HB3 . 17113 1 463 . 1 1 40 40 LYS HD2 H 1 1.69418 0.00688 . 2 . . . . 188 Lys HD2 . 17113 1 464 . 1 1 40 40 LYS HD3 H 1 1.77176 0.00252 . 2 . . . . 188 Lys HD3 . 17113 1 465 . 1 1 40 40 LYS HE2 H 1 2.96306 0.01577 . 2 . . . . 188 Lys HE2 . 17113 1 466 . 1 1 40 40 LYS HE3 H 1 2.99767 0.00509 . 2 . . . . 188 Lys HE3 . 17113 1 467 . 1 1 40 40 LYS HG2 H 1 1.32298 0.01815 . 2 . . . . 188 Lys HG2 . 17113 1 468 . 1 1 40 40 LYS HG3 H 1 1.3754 1.76E-04 . 2 . . . . 188 Lys HG3 . 17113 1 469 . 1 1 40 40 LYS C C 13 176.31129 0.01823 . 1 . . . . 188 Lys C . 17113 1 470 . 1 1 40 40 LYS CA C 13 54.45351 0.08501 . 1 . . . . 188 Lys CA . 17113 1 471 . 1 1 40 40 LYS CB C 13 37.34823 0.07293 . 1 . . . . 188 Lys CB . 17113 1 472 . 1 1 40 40 LYS CD C 13 29.83609 0.05426 . 1 . . . . 188 Lys CD . 17113 1 473 . 1 1 40 40 LYS CE C 13 41.80872 0.06534 . 1 . . . . 188 Lys CE . 17113 1 474 . 1 1 40 40 LYS CG C 13 24.91139 0.01051 . 1 . . . . 188 Lys CG . 17113 1 475 . 1 1 40 40 LYS N N 15 119.75722 0.03891 . 1 . . . . 188 Lys N . 17113 1 476 . 1 1 41 41 CYS H H 1 9.46455 0.00335 . 1 . . . . 189 CYS H . 17113 1 477 . 1 1 41 41 CYS HA H 1 4.62027 0.00965 . 1 . . . . 189 CYS HA . 17113 1 478 . 1 1 41 41 CYS HB2 H 1 2.18116 0.009 . 2 . . . . 189 CYS HB2 . 17113 1 479 . 1 1 41 41 CYS HB3 H 1 3.19547 0.00617 . 2 . . . . 189 CYS HB3 . 17113 1 480 . 1 1 41 41 CYS C C 13 177.18629 0.01207 . 1 . . . . 189 CYS C . 17113 1 481 . 1 1 41 41 CYS CA C 13 58.15327 0.04209 . 1 . . . . 189 CYS CA . 17113 1 482 . 1 1 41 41 CYS CB C 13 30.02148 0.06614 . 1 . . . . 189 CYS CB . 17113 1 483 . 1 1 41 41 CYS N N 15 130.72446 0.0743 . 1 . . . . 189 CYS N . 17113 1 484 . 1 1 42 42 ARG H H 1 8.96328 0.00605 . 1 . . . . 190 Arg H . 17113 1 485 . 1 1 42 42 ARG HA H 1 4.31453 0.01255 . 1 . . . . 190 Arg HA . 17113 1 486 . 1 1 42 42 ARG HB2 H 1 1.87391 3.63E-04 . 2 . . . . 190 Arg HB2 . 17113 1 487 . 1 1 42 42 ARG HB3 H 1 1.90561 5.96E-05 . 2 . . . . 190 Arg HB3 . 17113 1 488 . 1 1 42 42 ARG HD2 H 1 3.16748 0.00426 . 2 . . . . 190 Arg HD2 . 17113 1 489 . 1 1 42 42 ARG HD3 H 1 3.17687 0.00481 . 2 . . . . 190 Arg HD3 . 17113 1 490 . 1 1 42 42 ARG HG2 H 1 1.76876 0.00381 . 2 . . . . 190 Arg HG2 . 17113 1 491 . 1 1 42 42 ARG HG3 H 1 1.90045 0.00112 . 2 . . . . 190 Arg HG3 . 17113 1 492 . 1 1 42 42 ARG C C 13 176.25946 0.01918 . 1 . . . . 190 Arg C . 17113 1 493 . 1 1 42 42 ARG CA C 13 58.50304 0.07357 . 1 . . . . 190 Arg CA . 17113 1 494 . 1 1 42 42 ARG CB C 13 30.91689 0.10811 . 1 . . . . 190 Arg CB . 17113 1 495 . 1 1 42 42 ARG CD C 13 43.36006 0.22154 . 1 . . . . 190 Arg CD . 17113 1 496 . 1 1 42 42 ARG CG C 13 26.84132 0.0603 . 1 . . . . 190 Arg CG . 17113 1 497 . 1 1 42 42 ARG N N 15 129.44945 0.06444 . 1 . . . . 190 Arg N . 17113 1 498 . 1 1 43 43 GLN H H 1 9.00731 0.00887 . 1 . . . . 191 Gln H . 17113 1 499 . 1 1 43 43 GLN HA H 1 4.47288 0.00952 . 1 . . . . 191 Gln HA . 17113 1 500 . 1 1 43 43 GLN HB2 H 1 1.89455 0.00433 . 2 . . . . 191 Gln HB2 . 17113 1 501 . 1 1 43 43 GLN HB3 H 1 2.0326 0.00508 . 2 . . . . 191 Gln HB3 . 17113 1 502 . 1 1 43 43 GLN HE21 H 1 6.75666 0.00663 . 2 . . . . 191 Gln HE21 . 17113 1 503 . 1 1 43 43 GLN HE22 H 1 7.63211 0.00513 . 2 . . . . 191 Gln HE22 . 17113 1 504 . 1 1 43 43 GLN HG2 H 1 2.18295 0.00648 . 2 . . . . 191 Gln HG2 . 17113 1 505 . 1 1 43 43 GLN HG3 H 1 2.39676 0.00611 . 2 . . . . 191 Gln HG3 . 17113 1 506 . 1 1 43 43 GLN C C 13 176.21947 0.01179 . 1 . . . . 191 Gln C . 17113 1 507 . 1 1 43 43 GLN CA C 13 56.92442 0.08663 . 1 . . . . 191 Gln CA . 17113 1 508 . 1 1 43 43 GLN CB C 13 30.36776 0.06177 . 1 . . . . 191 Gln CB . 17113 1 509 . 1 1 43 43 GLN CG C 13 32.94139 0.0474 . 1 . . . . 191 Gln CG . 17113 1 510 . 1 1 43 43 GLN N N 15 118.2403 0.04501 . 1 . . . . 191 Gln N . 17113 1 511 . 1 1 43 43 GLN NE2 N 15 112.10537 0.21553 . 1 . . . . 191 Gln NE2 . 17113 1 512 . 1 1 44 44 CYS H H 1 8.14021 0.00851 . 1 . . . . 192 CYS H . 17113 1 513 . 1 1 44 44 CYS HA H 1 4.92775 0.00874 . 1 . . . . 192 CYS HA . 17113 1 514 . 1 1 44 44 CYS HB2 H 1 2.77117 0.00738 . 2 . . . . 192 CYS HB2 . 17113 1 515 . 1 1 44 44 CYS HB3 H 1 3.37594 0.0049 . 2 . . . . 192 CYS HB3 . 17113 1 516 . 1 1 44 44 CYS C C 13 176.0928 0.03977 . 1 . . . . 192 CYS C . 17113 1 517 . 1 1 44 44 CYS CA C 13 58.43616 0.06836 . 1 . . . . 192 CYS CA . 17113 1 518 . 1 1 44 44 CYS CB C 13 33.09997 0.04106 . 1 . . . . 192 CYS CB . 17113 1 519 . 1 1 44 44 CYS N N 15 117.16463 0.03572 . 1 . . . . 192 CYS N . 17113 1 520 . 1 1 45 45 ASN H H 1 7.91362 0.00648 . 1 . . . . 193 Asn H . 17113 1 521 . 1 1 45 45 ASN HA H 1 4.59403 0.00514 . 1 . . . . 193 Asn HA . 17113 1 522 . 1 1 45 45 ASN HB2 H 1 3.11501 0.01201 . 2 . . . . 193 Asn HB2 . 17113 1 523 . 1 1 45 45 ASN HB3 H 1 3.15052 0.01642 . 2 . . . . 193 Asn HB3 . 17113 1 524 . 1 1 45 45 ASN HD21 H 1 6.8733 0.00385 . 2 . . . . 193 Asn HD21 . 17113 1 525 . 1 1 45 45 ASN HD22 H 1 7.49249 0.00717 . 2 . . . . 193 Asn HD22 . 17113 1 526 . 1 1 45 45 ASN C C 13 173.90573 0.1 . 1 . . . . 193 Asn C . 17113 1 527 . 1 1 45 45 ASN CA C 13 55.5591 0.05026 . 1 . . . . 193 Asn CA . 17113 1 528 . 1 1 45 45 ASN CB C 13 37.88117 0.05028 . 1 . . . . 193 Asn CB . 17113 1 529 . 1 1 45 45 ASN N N 15 116.87435 0.03129 . 1 . . . . 193 Asn N . 17113 1 530 . 1 1 45 45 ASN ND2 N 15 113.01175 0.16097 . 1 . . . . 193 Asn ND2 . 17113 1 531 . 1 1 46 46 ALA H H 1 8.64152 0.0033 . 1 . . . . 194 Ala H . 17113 1 532 . 1 1 46 46 ALA HA H 1 4.24081 0.00373 . 1 . . . . 194 Ala HA . 17113 1 533 . 1 1 46 46 ALA HB1 H 1 1.42869 0.00625 . 2 . . . . 194 Ala HB* . 17113 1 534 . 1 1 46 46 ALA HB2 H 1 1.42869 0.00625 . 2 . . . . 194 Ala HB* . 17113 1 535 . 1 1 46 46 ALA HB3 H 1 1.42869 0.00625 . 2 . . . . 194 Ala HB* . 17113 1 536 . 1 1 46 46 ALA C C 13 175.80234 0.01901 . 1 . . . . 194 Ala C . 17113 1 537 . 1 1 46 46 ALA CA C 13 54.36282 0.10456 . 1 . . . . 194 Ala CA . 17113 1 538 . 1 1 46 46 ALA CB C 13 19.27153 0.04138 . 1 . . . . 194 Ala CB . 17113 1 539 . 1 1 46 46 ALA N N 15 124.33004 0.03142 . 1 . . . . 194 Ala N . 17113 1 540 . 1 1 47 47 ALA H H 1 8.53758 0.00449 . 1 . . . . 195 Ala H . 17113 1 541 . 1 1 47 47 ALA HA H 1 5.58227 0.00812 . 1 . . . . 195 Ala HA . 17113 1 542 . 1 1 47 47 ALA HB1 H 1 1.23212 0.00613 . 2 . . . . 195 Ala HB* . 17113 1 543 . 1 1 47 47 ALA HB2 H 1 1.23212 0.00613 . 2 . . . . 195 Ala HB* . 17113 1 544 . 1 1 47 47 ALA HB3 H 1 1.23212 0.00613 . 2 . . . . 195 Ala HB* . 17113 1 545 . 1 1 47 47 ALA C C 13 177.01148 0.02121 . 1 . . . . 195 Ala C . 17113 1 546 . 1 1 47 47 ALA CA C 13 50.23631 0.08802 . 1 . . . . 195 Ala CA . 17113 1 547 . 1 1 47 47 ALA CB C 13 22.89944 0.09785 . 1 . . . . 195 Ala CB . 17113 1 548 . 1 1 47 47 ALA N N 15 124.95206 0.03392 . 1 . . . . 195 Ala N . 17113 1 549 . 1 1 48 48 ILE H H 1 8.92451 0.0036 . 1 . . . . 196 Ile H . 17113 1 550 . 1 1 48 48 ILE HA H 1 5.82662 0.00773 . 1 . . . . 196 Ile HA . 17113 1 551 . 1 1 48 48 ILE HB H 1 1.65257 0.00697 . 1 . . . . 196 Ile HB . 17113 1 552 . 1 1 48 48 ILE HD11 H 1 0.00839 0.00745 . 2 . . . . 196 Ile HD1* . 17113 1 553 . 1 1 48 48 ILE HD12 H 1 0.00839 0.00745 . 2 . . . . 196 Ile HD1* . 17113 1 554 . 1 1 48 48 ILE HD13 H 1 0.00839 0.00745 . 2 . . . . 196 Ile HD1* . 17113 1 555 . 1 1 48 48 ILE HG12 H 1 0.63171 0.01745 . 2 . . . . 196 Ile HG12 . 17113 1 556 . 1 1 48 48 ILE HG13 H 1 1.26591 0.0068 . 2 . . . . 196 Ile HG13 . 17113 1 557 . 1 1 48 48 ILE HG21 H 1 0.58935 0.0091 . 2 . . . . 196 Ile HG2* . 17113 1 558 . 1 1 48 48 ILE HG22 H 1 0.58935 0.0091 . 2 . . . . 196 Ile HG2* . 17113 1 559 . 1 1 48 48 ILE HG23 H 1 0.58935 0.0091 . 2 . . . . 196 Ile HG2* . 17113 1 560 . 1 1 48 48 ILE C C 13 175.9498 0.01849 . 1 . . . . 196 Ile C . 17113 1 561 . 1 1 48 48 ILE CA C 13 58.64216 0.06598 . 1 . . . . 196 Ile CA . 17113 1 562 . 1 1 48 48 ILE CB C 13 43.92902 0.14142 . 1 . . . . 196 Ile CB . 17113 1 563 . 1 1 48 48 ILE CD1 C 13 13.90235 0.10328 . 1 . . . . 196 Ile CD1 . 17113 1 564 . 1 1 48 48 ILE CG1 C 13 26.80958 0.04514 . 1 . . . . 196 Ile CG1 . 17113 1 565 . 1 1 48 48 ILE CG2 C 13 18.82066 0.08781 . 1 . . . . 196 Ile CG2 . 17113 1 566 . 1 1 48 48 ILE N N 15 114.47028 0.08148 . 1 . . . . 196 Ile N . 17113 1 567 . 1 1 49 49 HIS H H 1 8.13613 0.00577 . 1 . . . . 197 His H . 17113 1 568 . 1 1 49 49 HIS HA H 1 4.61074 0.00691 . 1 . . . . 197 His HA . 17113 1 569 . 1 1 49 49 HIS HB2 H 1 3.64939 0.00859 . 2 . . . . 197 His HB2 . 17113 1 570 . 1 1 49 49 HIS HB3 H 1 3.68516 0.01266 . 2 . . . . 197 His HB3 . 17113 1 571 . 1 1 49 49 HIS HD2 H 1 7.56542 0.01499 . 1 . . . . 197 His HD2 . 17113 1 572 . 1 1 49 49 HIS HE1 H 1 7.28831 0.00224 . 1 . . . . 197 His HE1 . 17113 1 573 . 1 1 49 49 HIS C C 13 177.88851 0.02317 . 1 . . . . 197 His C . 17113 1 574 . 1 1 49 49 HIS CA C 13 58.81949 0.06789 . 1 . . . . 197 His CA . 17113 1 575 . 1 1 49 49 HIS CB C 13 31.80312 0.07339 . 1 . . . . 197 His CB . 17113 1 576 . 1 1 49 49 HIS CD2 C 13 119.12366 0.0503 . 1 . . . . 197 His CD2 . 17113 1 577 . 1 1 49 49 HIS CE1 C 13 139.03448 0.04708 . 1 . . . . 197 His CE1 . 17113 1 578 . 1 1 49 49 HIS N N 15 119.78949 0.0381 . 1 . . . . 197 His N . 17113 1 579 . 1 1 50 50 LYS H H 1 8.82864 0.0085 . 1 . . . . 198 Lys H . 17113 1 580 . 1 1 50 50 LYS HA H 1 3.92004 0.01484 . 1 . . . . 198 Lys Ha . 17113 1 581 . 1 1 50 50 LYS HB2 H 1 1.73563 0.01476 . 2 . . . . 198 Lys HB2 . 17113 1 582 . 1 1 50 50 LYS HB3 H 1 1.83211 0.00492 . 2 . . . . 198 Lys HB3 . 17113 1 583 . 1 1 50 50 LYS HD2 H 1 1.53705 0.00454 . 2 . . . . 198 Lys HD2 . 17113 1 584 . 1 1 50 50 LYS HD3 H 1 1.54916 0.00142 . 2 . . . . 198 Lys HD3 . 17113 1 585 . 1 1 50 50 LYS HE2 H 1 2.77913 0.01301 . 2 . . . . 198 Lys HE2 . 17113 1 586 . 1 1 50 50 LYS HE3 H 1 2.79951 0.00313 . 2 . . . . 198 Lys HE3 . 17113 1 587 . 1 1 50 50 LYS HG2 H 1 1.02969 0.00907 . 2 . . . . 198 Lys HG2 . 17113 1 588 . 1 1 50 50 LYS HG3 H 1 1.27319 0.00604 . 2 . . . . 198 Lys HG3 . 17113 1 589 . 1 1 50 50 LYS C C 13 179.79884 0.01928 . 1 . . . . 198 Lys C . 17113 1 590 . 1 1 50 50 LYS CA C 13 60.36439 0.08261 . 1 . . . . 198 Lys CA . 17113 1 591 . 1 1 50 50 LYS CB C 13 31.97994 0.07138 . 1 . . . . 198 Lys CB . 17113 1 592 . 1 1 50 50 LYS CD C 13 29.5286 0.3 . 1 . . . . 198 Lys CD . 17113 1 593 . 1 1 50 50 LYS CE C 13 41.83253 0.07741 . 1 . . . . 198 Lys CE . 17113 1 594 . 1 1 50 50 LYS CG C 13 25.10292 0.09224 . 1 . . . . 198 Lys CG . 17113 1 595 . 1 1 50 50 LYS N N 15 123.88613 0.02625 . 1 . . . . 198 Lys N . 17113 1 596 . 1 1 51 51 LYS H H 1 8.4026 0.00963 . 1 . . . . 199 Lys H . 17113 1 597 . 1 1 51 51 LYS HA H 1 4.26067 0.00968 . 1 . . . . 199 Lys Ha . 17113 1 598 . 1 1 51 51 LYS HB2 H 1 1.88112 0.01329 . 2 . . . . 199 Lys HB2 . 17113 1 599 . 1 1 51 51 LYS HB3 H 1 1.88639 0.00133 . 2 . . . . 199 Lys HB3 . 17113 1 600 . 1 1 51 51 LYS HD2 H 1 1.55626 0.00801 . 2 . . . . 199 Lys HD2 . 17113 1 601 . 1 1 51 51 LYS HD3 H 1 1.5813 0.00231 . 2 . . . . 199 Lys HD3 . 17113 1 602 . 1 1 51 51 LYS HE2 H 1 2.488 0.00355 . 2 . . . . 199 Lys HE2 . 17113 1 603 . 1 1 51 51 LYS HE3 H 1 2.66465 0.00449 . 2 . . . . 199 Lys HE3 . 17113 1 604 . 1 1 51 51 LYS HG2 H 1 1.38276 0.01232 . 2 . . . . 199 Lys HG2 . 17113 1 605 . 1 1 51 51 LYS HG3 H 1 1.58791 0.00542 . 2 . . . . 199 Lys HG3 . 17113 1 606 . 1 1 51 51 LYS C C 13 177.08797 0.01817 . 1 . . . . 199 Lys C . 17113 1 607 . 1 1 51 51 LYS CA C 13 57.75423 0.08537 . 1 . . . . 199 Lys CA . 17113 1 608 . 1 1 51 51 LYS CB C 13 31.53406 0.10804 . 1 . . . . 199 Lys CB . 17113 1 609 . 1 1 51 51 LYS CD C 13 29.28987 0.04438 . 1 . . . . 199 Lys CD . 17113 1 610 . 1 1 51 51 LYS CE C 13 41.82735 0.06563 . 1 . . . . 199 Lys CE . 17113 1 611 . 1 1 51 51 LYS CG C 13 25.3723 0.15503 . 1 . . . . 199 Lys CG . 17113 1 612 . 1 1 51 51 LYS N N 15 113.58787 0.094 . 1 . . . . 199 Lys N . 17113 1 613 . 1 1 52 52 CYS H H 1 7.33218 0.00371 . 1 . . . . 200 CYS H . 17113 1 614 . 1 1 52 52 CYS HA H 1 4.19604 0.00702 . 1 . . . . 200 CYS HA . 17113 1 615 . 1 1 52 52 CYS HB2 H 1 2.81112 0.00503 . 2 . . . . 200 CYS HB2 . 17113 1 616 . 1 1 52 52 CYS HB3 H 1 3.04318 0.00519 . 2 . . . . 200 CYS HB3 . 17113 1 617 . 1 1 52 52 CYS C C 13 175.8496 0.02109 . 1 . . . . 200 CYS C . 17113 1 618 . 1 1 52 52 CYS CA C 13 61.77678 0.03674 . 1 . . . . 200 CYS CA . 17113 1 619 . 1 1 52 52 CYS CB C 13 30.12802 0.09189 . 1 . . . . 200 CYS CB . 17113 1 620 . 1 1 52 52 CYS N N 15 118.80635 0.04718 . 1 . . . . 200 CYS N . 17113 1 621 . 1 1 53 53 ILE H H 1 6.9278 0.00309 . 1 . . . . 201 Ile H . 17113 1 622 . 1 1 53 53 ILE HA H 1 3.44427 0.00622 . 1 . . . . 201 Ile HA . 17113 1 623 . 1 1 53 53 ILE HB H 1 1.44395 0.00936 . 1 . . . . 201 Ile HB . 17113 1 624 . 1 1 53 53 ILE HD11 H 1 -0.09562 0.00883 . 2 . . . . 201 Ile HD1* . 17113 1 625 . 1 1 53 53 ILE HD12 H 1 -0.09562 0.00883 . 2 . . . . 201 Ile HD1* . 17113 1 626 . 1 1 53 53 ILE HD13 H 1 -0.09562 0.00883 . 2 . . . . 201 Ile HD1* . 17113 1 627 . 1 1 53 53 ILE HG12 H 1 0.73554 0.00965 . 2 . . . . 201 Ile HG12 . 17113 1 628 . 1 1 53 53 ILE HG13 H 1 0.91144 0.0073 . 2 . . . . 201 Ile HG13 . 17113 1 629 . 1 1 53 53 ILE HG21 H 1 0.74558 0.00722 . 2 . . . . 201 Ile HG2* . 17113 1 630 . 1 1 53 53 ILE HG22 H 1 0.74558 0.00722 . 2 . . . . 201 Ile HG2* . 17113 1 631 . 1 1 53 53 ILE HG23 H 1 0.74558 0.00722 . 2 . . . . 201 Ile HG2* . 17113 1 632 . 1 1 53 53 ILE C C 13 174.71711 0.01346 . 1 . . . . 201 Ile C . 17113 1 633 . 1 1 53 53 ILE CA C 13 64.24247 0.05009 . 1 . . . . 201 Ile CA . 17113 1 634 . 1 1 53 53 ILE CB C 13 38.51375 0.08986 . 1 . . . . 201 Ile CB . 17113 1 635 . 1 1 53 53 ILE CD1 C 13 13.06542 0.08923 . 1 . . . . 201 Ile CD1 . 17113 1 636 . 1 1 53 53 ILE CG1 C 13 29.28762 0.06182 . 1 . . . . 201 Ile CG1 . 17113 1 637 . 1 1 53 53 ILE CG2 C 13 16.74851 0.07131 . 1 . . . . 201 Ile CG2 . 17113 1 638 . 1 1 53 53 ILE N N 15 119.65087 0.04933 . 1 . . . . 201 Ile N . 17113 1 639 . 1 1 54 54 ASP H H 1 7.67432 0.0052 . 1 . . . . 202 Asp H . 17113 1 640 . 1 1 54 54 ASP HA H 1 4.55301 0.00941 . 1 . . . . 202 Asp HA . 17113 1 641 . 1 1 54 54 ASP HB2 H 1 2.61879 0.00816 . 2 . . . . 202 Asp HB2 . 17113 1 642 . 1 1 54 54 ASP HB3 H 1 2.63768 0.01188 . 2 . . . . 202 Asp HB3 . 17113 1 643 . 1 1 54 54 ASP C C 13 176.81586 0.01318 . 1 . . . . 202 Asp C . 17113 1 644 . 1 1 54 54 ASP CA C 13 54.80879 0.03399 . 1 . . . . 202 Asp CA . 17113 1 645 . 1 1 54 54 ASP CB C 13 40.55994 0.0561 . 1 . . . . 202 Asp CB . 17113 1 646 . 1 1 54 54 ASP N N 15 116.65195 0.05487 . 1 . . . . 202 Asp N . 17113 1 647 . 1 1 55 55 LYS H H 1 7.51713 0.0049 . 1 . . . . 203 Lys H . 17113 1 648 . 1 1 55 55 LYS HA H 1 4.4132 0.00512 . 1 . . . . 203 Lys HA . 17113 1 649 . 1 1 55 55 LYS HB2 H 1 1.65703 0.0099 . 2 . . . . 203 Lys HB2 . 17113 1 650 . 1 1 55 55 LYS HB3 H 1 2.04811 0.01332 . 2 . . . . 203 Lys HB3 . 17113 1 651 . 1 1 55 55 LYS HD2 H 1 1.6321 0.01218 . 2 . . . . 203 Lys HD2 . 17113 1 652 . 1 1 55 55 LYS HD3 H 1 1.6491 0.00436 . 2 . . . . 203 Lys HD3 . 17113 1 653 . 1 1 55 55 LYS HE2 H 1 2.96141 0.00239 . 2 . . . . 203 Lys HE2 . 17113 1 654 . 1 1 55 55 LYS HE3 H 1 2.9687 0.00224 . 2 . . . . 203 Lys HE3 . 17113 1 655 . 1 1 55 55 LYS HG2 H 1 1.29423 0.00423 . 2 . . . . 203 Lys HG2 . 17113 1 656 . 1 1 55 55 LYS HG3 H 1 1.40024 0.00917 . 2 . . . . 203 Lys HG3 . 17113 1 657 . 1 1 55 55 LYS C C 13 175.48209 0.02341 . 1 . . . . 203 Lys C . 17113 1 658 . 1 1 55 55 LYS CA C 13 54.98419 0.11928 . 1 . . . . 203 Lys CA . 17113 1 659 . 1 1 55 55 LYS CB C 13 33.61745 0.07466 . 1 . . . . 203 Lys CB . 17113 1 660 . 1 1 55 55 LYS CD C 13 29.10762 0.08046 . 1 . . . . 203 Lys CD . 17113 1 661 . 1 1 55 55 LYS CE C 13 41.9772 0.11708 . 1 . . . . 203 Lys CE . 17113 1 662 . 1 1 55 55 LYS CG C 13 24.97527 0.02598 . 1 . . . . 203 Lys CG . 17113 1 663 . 1 1 55 55 LYS N N 15 118.08017 0.04106 . 1 . . . . 203 Lys N . 17113 1 664 . 1 1 56 56 ILE H H 1 7.00757 0.00488 . 1 . . . . 204 Ile H . 17113 1 665 . 1 1 56 56 ILE HA H 1 3.88154 0.01268 . 1 . . . . 204 Ile HA . 17113 1 666 . 1 1 56 56 ILE HB H 1 1.73792 0.00982 . 1 . . . . 204 Ile HB . 17113 1 667 . 1 1 56 56 ILE HD11 H 1 0.75969 0.00534 . 2 . . . . 204 Ile HD1* . 17113 1 668 . 1 1 56 56 ILE HD12 H 1 0.75969 0.00534 . 2 . . . . 204 Ile HD1* . 17113 1 669 . 1 1 56 56 ILE HD13 H 1 0.75969 0.00534 . 2 . . . . 204 Ile HD1* . 17113 1 670 . 1 1 56 56 ILE HG12 H 1 1.22337 0.0101 . 2 . . . . 204 Ile HG12 . 17113 1 671 . 1 1 56 56 ILE HG13 H 1 1.5682 0.0091 . 2 . . . . 204 Ile HG13 . 17113 1 672 . 1 1 56 56 ILE HG21 H 1 0.96597 0.00382 . 2 . . . . 204 Ile HG2* . 17113 1 673 . 1 1 56 56 ILE HG22 H 1 0.96597 0.00382 . 2 . . . . 204 Ile HG2* . 17113 1 674 . 1 1 56 56 ILE HG23 H 1 0.96597 0.00382 . 2 . . . . 204 Ile HG2* . 17113 1 675 . 1 1 56 56 ILE C C 13 175.25415 0.01764 . 1 . . . . 204 Ile C . 17113 1 676 . 1 1 56 56 ILE CA C 13 61.88867 0.11813 . 1 . . . . 204 Ile CA . 17113 1 677 . 1 1 56 56 ILE CB C 13 38.12379 0.09063 . 1 . . . . 204 Ile CB . 17113 1 678 . 1 1 56 56 ILE CD1 C 13 13.96698 0.09635 . 1 . . . . 204 Ile CD1 . 17113 1 679 . 1 1 56 56 ILE CG1 C 13 28.5201 0.07706 . 1 . . . . 204 Ile CG1 . 17113 1 680 . 1 1 56 56 ILE CG2 C 13 17.45404 0.04316 . 1 . . . . 204 Ile CG2 . 17113 1 681 . 1 1 56 56 ILE N N 15 119.51941 0.04403 . 1 . . . . 204 Ile N . 17113 1 682 . 1 1 57 57 ILE H H 1 8.50023 0.00761 . 1 . . . . 205 Ile H . 17113 1 683 . 1 1 57 57 ILE HA H 1 4.27604 0.00553 . 1 . . . . 205 Ile HA . 17113 1 684 . 1 1 57 57 ILE HB H 1 1.86371 0.00749 . 1 . . . . 205 Ile HB . 17113 1 685 . 1 1 57 57 ILE HD11 H 1 0.87954 0.01749 . 2 . . . . 205 Ile HD1* . 17113 1 686 . 1 1 57 57 ILE HD12 H 1 0.87954 0.01749 . 2 . . . . 205 Ile HD1* . 17113 1 687 . 1 1 57 57 ILE HD13 H 1 0.87954 0.01749 . 2 . . . . 205 Ile HD1* . 17113 1 688 . 1 1 57 57 ILE HG12 H 1 1.20774 0.00415 . 2 . . . . 205 Ile HG12 . 17113 1 689 . 1 1 57 57 ILE HG13 H 1 1.56996 0.01034 . 2 . . . . 205 Ile HG13 . 17113 1 690 . 1 1 57 57 ILE HG21 H 1 0.92242 0.00163 . 2 . . . . 205 Ile HG2* . 17113 1 691 . 1 1 57 57 ILE HG22 H 1 0.92242 0.00163 . 2 . . . . 205 Ile HG2* . 17113 1 692 . 1 1 57 57 ILE HG23 H 1 0.92242 0.00163 . 2 . . . . 205 Ile HG2* . 17113 1 693 . 1 1 57 57 ILE C C 13 176.64977 0.02101 . 1 . . . . 205 Ile C . 17113 1 694 . 1 1 57 57 ILE CA C 13 61.1607 0.07462 . 1 . . . . 205 Ile CA . 17113 1 695 . 1 1 57 57 ILE CB C 13 40.17472 0.08324 . 1 . . . . 205 Ile CB . 17113 1 696 . 1 1 57 57 ILE CD1 C 13 13.03928 0.09402 . 1 . . . . 205 Ile CD1 . 17113 1 697 . 1 1 57 57 ILE CG1 C 13 27.0486 0.0656 . 1 . . . . 205 Ile CG1 . 17113 1 698 . 1 1 57 57 ILE CG2 C 13 17.46828 0.02603 . 1 . . . . 205 Ile CG2 . 17113 1 699 . 1 1 57 57 ILE N N 15 126.17436 0.04227 . 1 . . . . 205 Ile N . 17113 1 700 . 1 1 58 58 GLY H H 1 8.40578 0.01266 . 1 . . . . 206 Gly H . 17113 1 701 . 1 1 58 58 GLY HA2 H 1 3.95818 0.00888 . 2 . . . . 206 Gly HA2 . 17113 1 702 . 1 1 58 58 GLY C C 13 173.04417 0.01214 . 1 . . . . 206 Gly C . 17113 1 703 . 1 1 58 58 GLY CA C 13 45.09248 0.06026 . 1 . . . . 206 Gly CA . 17113 1 704 . 1 1 58 58 GLY N N 15 111.64137 0.08097 . 1 . . . . 206 Gly N . 17113 1 705 . 1 1 59 59 ARG H H 1 8.21353 0.00434 . 1 . . . . 207 Arg H . 17113 1 706 . 1 1 59 59 ARG HA H 1 4.69841 0.01949 . 1 . . . . 207 Arg HA . 17113 1 707 . 1 1 59 59 ARG HB2 H 1 1.60536 0.00447 . 2 . . . . 207 Arg HB2 . 17113 1 708 . 1 1 59 59 ARG HB3 H 1 1.62058 0.00272 . 2 . . . . 207 Arg HB3 . 17113 1 709 . 1 1 59 59 ARG HD2 H 1 3.0736 0.00608 . 2 . . . . 207 Arg HD2 . 17113 1 710 . 1 1 59 59 ARG HD3 H 1 3.08412 0.0041 . 2 . . . . 207 Arg HD3 . 17113 1 711 . 1 1 59 59 ARG HG2 H 1 1.47569 0.00496 . 2 . . . . 207 Arg HG2 . 17113 1 712 . 1 1 59 59 ARG HG3 H 1 1.514 0.00887 . 2 . . . . 207 Arg HG3 . 17113 1 713 . 1 1 59 59 ARG C C 13 176.28585 0.01746 . 1 . . . . 207 Arg C . 17113 1 714 . 1 1 59 59 ARG CA C 13 54.90243 0.01836 . 1 . . . . 207 Arg CA . 17113 1 715 . 1 1 59 59 ARG CB C 13 31.82993 0.0417 . 1 . . . . 207 Arg CB . 17113 1 716 . 1 1 59 59 ARG CD C 13 43.2239 0.11473 . 1 . . . . 207 Arg CD . 17113 1 717 . 1 1 59 59 ARG CG C 13 27.39629 0.10045 . 1 . . . . 207 Arg CG . 17113 1 718 . 1 1 59 59 ARG N N 15 121.13744 0.02227 . 1 . . . . 207 Arg N . 17113 1 719 . 1 1 60 60 CYS H H 1 7.50585 0.00709 . 1 . . . . 208 CYS H . 17113 1 720 . 1 1 60 60 CYS HA H 1 3.46366 0.00353 . 1 . . . . 208 CYS HA . 17113 1 721 . 1 1 60 60 CYS HB2 H 1 1.17781 0.00935 . 2 . . . . 208 CYS HB2 . 17113 1 722 . 1 1 60 60 CYS HB3 H 1 2.18234 0.00642 . 2 . . . . 208 CYS HB3 . 17113 1 723 . 1 1 60 60 CYS C C 13 176.75408 0.03282 . 1 . . . . 208 CYS C . 17113 1 724 . 1 1 60 60 CYS CA C 13 62.28892 0.0504 . 1 . . . . 208 CYS CA . 17113 1 725 . 1 1 60 60 CYS CB C 13 29.23632 0.05863 . 1 . . . . 208 CYS CB . 17113 1 726 . 1 1 60 60 CYS N N 15 124.09838 0.10406 . 1 . . . . 208 CYS N . 17113 1 727 . 1 1 61 61 THR H H 1 8.46575 0.01896 . 1 . . . . 209 Thr H . 17113 1 728 . 1 1 61 61 THR HA H 1 4.29975 0.00379 . 1 . . . . 209 Thr HA . 17113 1 729 . 1 1 61 61 THR HB H 1 4.48214 0.00366 . 1 . . . . 209 Thr HB . 17113 1 730 . 1 1 61 61 THR HG21 H 1 1.26593 0.00604 . 2 . . . . 209 Thr HG2* . 17113 1 731 . 1 1 61 61 THR HG22 H 1 1.26593 0.00604 . 2 . . . . 209 Thr HG2* . 17113 1 732 . 1 1 61 61 THR HG23 H 1 1.26593 0.00604 . 2 . . . . 209 Thr HG2* . 17113 1 733 . 1 1 61 61 THR C C 13 175.75991 0.01445 . 1 . . . . 209 Thr C . 17113 1 734 . 1 1 61 61 THR CA C 13 62.13001 0.10058 . 1 . . . . 209 Thr CA . 17113 1 735 . 1 1 61 61 THR CB C 13 69.25931 0.06274 . 1 . . . . 209 Thr CB . 17113 1 736 . 1 1 61 61 THR CG2 C 13 21.75791 0.11483 . 1 . . . . 209 Thr CG2 . 17113 1 737 . 1 1 61 61 THR N N 15 119.89341 0.08219 . 1 . . . . 209 Thr N . 17113 1 738 . 1 1 62 62 GLY H H 1 8.95185 0.00854 . 1 . . . . 210 Gly H . 17113 1 739 . 1 1 62 62 GLY HA2 H 1 3.80641 0.00351 . 2 . . . . 210 Gly HA2 . 17113 1 740 . 1 1 62 62 GLY HA3 H 1 3.81331 0.0036 . 2 . . . . 210 Gly HA3 . 17113 1 741 . 1 1 62 62 GLY C C 13 173.13595 0.01534 . 1 . . . . 210 Gly C . 17113 1 742 . 1 1 62 62 GLY CA C 13 45.00059 0.05314 . 1 . . . . 210 Gly CA . 17113 1 743 . 1 1 62 62 GLY N N 15 113.5941 0.04935 . 1 . . . . 210 Gly N . 17113 1 744 . 1 1 63 63 THR H H 1 7.91427 0.01111 . 1 . . . . 211 Thr H . 17113 1 745 . 1 1 63 63 THR HA H 1 4.35367 0.01557 . 1 . . . . 211 Thr HA . 17113 1 746 . 1 1 63 63 THR HB H 1 4.20942 0.00748 . 1 . . . . 211 Thr HB . 17113 1 747 . 1 1 63 63 THR HG21 H 1 1.17634 0.00868 . 2 . . . . 211 Thr HG2* . 17113 1 748 . 1 1 63 63 THR HG22 H 1 1.17634 0.00868 . 2 . . . . 211 Thr HG2* . 17113 1 749 . 1 1 63 63 THR HG23 H 1 1.17634 0.00868 . 2 . . . . 211 Thr HG2* . 17113 1 750 . 1 1 63 63 THR C C 13 173.87061 0.00739 . 1 . . . . 211 Thr C . 17113 1 751 . 1 1 63 63 THR CA C 13 61.5091 0.07717 . 1 . . . . 211 Thr CA . 17113 1 752 . 1 1 63 63 THR CB C 13 70.02834 0.19023 . 1 . . . . 211 Thr CB . 17113 1 753 . 1 1 63 63 THR CG2 C 13 21.39745 0.14019 . 1 . . . . 211 Thr CG2 . 17113 1 754 . 1 1 63 63 THR N N 15 113.27468 0.06909 . 1 . . . . 211 Thr N . 17113 1 755 . 1 1 64 64 ALA H H 1 8.34988 0.00732 . 1 . . . . 212 Ala H . 17113 1 756 . 1 1 64 64 ALA HA H 1 4.39642 0.00709 . 1 . . . . 212 Ala HA . 17113 1 757 . 1 1 64 64 ALA HB1 H 1 1.39329 0.00403 . 2 . . . . 212 Ala HB* . 17113 1 758 . 1 1 64 64 ALA HB2 H 1 1.39329 0.00403 . 2 . . . . 212 Ala HB* . 17113 1 759 . 1 1 64 64 ALA HB3 H 1 1.39329 0.00403 . 2 . . . . 212 Ala HB* . 17113 1 760 . 1 1 64 64 ALA C C 13 177.90241 0.01604 . 1 . . . . 212 Ala C . 17113 1 761 . 1 1 64 64 ALA CA C 13 52.58366 0.07368 . 1 . . . . 212 Ala CA . 17113 1 762 . 1 1 64 64 ALA CB C 13 19.32598 0.07061 . 1 . . . . 212 Ala CB . 17113 1 763 . 1 1 64 64 ALA N N 15 126.98836 0.10679 . 1 . . . . 212 Ala N . 17113 1 764 . 1 1 65 65 THR H H 1 8.20366 0.01038 . 1 . . . . 213 Thr H . 17113 1 765 . 1 1 65 65 THR HA H 1 4.33239 0.00192 . 1 . . . . 213 Thr HA . 17113 1 766 . 1 1 65 65 THR HB H 1 4.28618 0.02306 . 1 . . . . 213 Thr HB . 17113 1 767 . 1 1 65 65 THR HG21 H 1 1.1833 0.00185 . 2 . . . . 213 Thr HG2* . 17113 1 768 . 1 1 65 65 THR HG22 H 1 1.1833 0.00185 . 2 . . . . 213 Thr HG2* . 17113 1 769 . 1 1 65 65 THR HG23 H 1 1.1833 0.00185 . 2 . . . . 213 Thr HG2* . 17113 1 770 . 1 1 65 65 THR C C 13 173.65326 0.1 . 1 . . . . 213 Thr C . 17113 1 771 . 1 1 65 65 THR CA C 13 61.61549 0.08895 . 1 . . . . 213 Thr CA . 17113 1 772 . 1 1 65 65 THR CB C 13 70.00271 0.12996 . 1 . . . . 213 Thr CB . 17113 1 773 . 1 1 65 65 THR CG2 C 13 21.75659 0.3 . 1 . . . . 213 Thr CG2 . 17113 1 774 . 1 1 65 65 THR N N 15 113.8238 0.15797 . 1 . . . . 213 Thr N . 17113 1 775 . 1 1 66 66 ASN H H 1 8.06322 0.00692 . 1 . . . . 214 Asn H . 17113 1 776 . 1 1 66 66 ASN HD21 H 1 6.7983 0.00123 . 2 . . . . 214 Asn HD21 . 17113 1 777 . 1 1 66 66 ASN HD22 H 1 7.48466 9.75E-04 . 2 . . . . 214 Asn HD22 . 17113 1 778 . 1 1 66 66 ASN CA C 13 54.88736 0.3 . 1 . . . . 214 Asn CA . 17113 1 779 . 1 1 66 66 ASN CB C 13 40.4325 0.01041 . 1 . . . . 214 Asn CB . 17113 1 780 . 1 1 66 66 ASN N N 15 126.39583 0.22323 . 1 . . . . 214 Asn N . 17113 1 781 . 1 1 66 66 ASN ND2 N 15 112.66242 0.21972 . 1 . . . . 214 Asn ND2 . 17113 1 782 . 1 1 69 69 ASP HB2 H 1 2.63608 0.01 . 2 . . . . 217 Asp HB2 . 17113 1 783 . 1 1 69 69 ASP HD2 H 1 4.65139 0.01 . 1 . . . . 217 Asp HD2 . 17113 1 784 . 1 1 69 69 ASP CA C 13 54.49107 0.03289 . 1 . . . . 217 Asp CA . 17113 1 785 . 1 1 69 69 ASP CB C 13 41.2482 0.04912 . 1 . . . . 217 Asp CB . 17113 1 786 . 1 1 70 70 THR H H 1 7.99789 0.00875 . 1 . . . . 218 Thr H . 17113 1 787 . 1 1 70 70 THR CA C 13 61.597 0.03364 . 1 . . . . 218 Thr CA . 17113 1 788 . 1 1 70 70 THR CB C 13 70.1306 0.05945 . 1 . . . . 218 Thr CB . 17113 1 789 . 1 1 70 70 THR N N 15 113.98008 0.04606 . 1 . . . . 218 Thr N . 17113 1 790 . 1 1 71 71 VAL H H 1 8.1704 0.00363 . 1 . . . . 219 Val H . 17113 1 791 . 1 1 71 71 VAL CA C 13 61.97685 0.07871 . 1 . . . . 219 Val CA . 17113 1 792 . 1 1 71 71 VAL CB C 13 32.97002 0.13112 . 1 . . . . 219 Val CB . 17113 1 793 . 1 1 71 71 VAL N N 15 121.74522 0.01523 . 1 . . . . 219 Val N . 17113 1 794 . 1 1 72 72 ASP H H 1 7.94756 0.00507 . 1 . . . . 220 Asp H . 17113 1 795 . 1 1 72 72 ASP CA C 13 55.9069 0.3 . 1 . . . . 220 Asp CA . 17113 1 796 . 1 1 72 72 ASP CB C 13 42.29259 0.3 . 1 . . . . 220 Asp CB . 17113 1 797 . 1 1 72 72 ASP N N 15 129.14912 0.08172 . 1 . . . . 220 Asp N . 17113 1 798 . 1 1 77 77 ILE H H 1 8.3092 0.01 . 1 . . . . 225 Ile H . 17113 1 799 . 1 1 77 77 ILE N N 15 123.5274 0.02 . 1 . . . . 225 Ile N . 17113 1 800 . 1 1 78 78 VAL H H 1 8.33929 0.00556 . 1 . . . . 226 Val H . 17113 1 801 . 1 1 78 78 VAL N N 15 125.87412 0.12339 . 1 . . . . 226 Val N . 17113 1 802 . 1 1 79 79 THR CA C 13 60.99191 0.12118 . 1 . . . . 227 Thr CA . 17113 1 803 . 1 1 79 79 THR CB C 13 69.96478 0.3 . 1 . . . . 227 Thr CB . 17113 1 804 . 1 1 79 79 THR CG2 C 13 17.06894 0.3 . 1 . . . . 227 Thr CG2 . 17113 1 805 . 1 1 80 80 ASP H H 1 7.92752 0.00567 . 1 . . . . 228 Asp H . 17113 1 806 . 1 1 80 80 ASP N N 15 128.17587 0.08526 . 1 . . . . 228 Asp N . 17113 1 stop_ save_