data_16812 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16812 _Entry.Title ; data-driven model of MED1:DNA complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.125 _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 Jason Lowry . A. . 16812 2 Roland Gamsjaeger . . . 16812 3 'Sock Yue' Thong . . . 16812 4 Wendy Hung . . . 16812 5 Ann Kwan . H. . 16812 6 Gina Broitman-Maduro . . . 16812 7 Jacqueline Matthews . M. . 16812 8 Morris Maduro . . . 16812 9 Joel Mackay . P. . 16812 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16812 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 16812 GATA-type . 16812 'transcription factor' . 16812 'zinc finger' . 16812 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16812 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 145 16812 '15N chemical shifts' 65 16812 '1H chemical shifts' 299 16812 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 4 . . 2010-07-15 2010-03-31 update BMRB 'update DNA residue label to two-letter code' 16812 3 . . 2010-06-03 2010-03-31 update BMRB 'edit assembly name' 16812 2 . . 2010-05-18 2010-03-31 update BMRB 'complete entry citation' 16812 1 . . 2010-04-29 2010-03-31 original author 'original release' 16812 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KAE 'BMRB Entry Tracking System' 16812 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16812 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19095651 _Citation.Full_citation . _Citation.Title 'Structural analysis of MED-1 reveals unexpected diversity in the mechanism of DNA recognition by GATA-type zinc finger domains.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 284 _Citation.Journal_issue 9 _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 5827 _Citation.Page_last 5835 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jason Lowry . A. . 16812 1 2 Roland Gamsjaeger . . . 16812 1 3 'Sock Yue' Thong . . . 16812 1 4 Wendy Hung . . . 16812 1 5 Ann Kwan . H. . 16812 1 6 Gina Broitman-Maduro . . . 16812 1 7 Jacqueline Matthews . M. . 16812 1 8 Morris Maduro . . . 16812 1 9 Joel Mackay . P. . 16812 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16812 _Assembly.ID 1 _Assembly.Name 'MED1:DNA complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MED1zf 1 $MED1zf A . yes native no no . . . 16812 1 2 'ZINC ION' 2 $ZN B . no native no no . . . 16812 1 3 DNA 3 $DNA C . no native no no . . . 16812 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MED1zf _Entity.Sf_category entity _Entity.Sf_framecode MED1zf _Entity.Entry_ID 16812 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MED1zf _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KSFQCSNCSVTETIRWRNIR SKEGIQCNACFIYQRKYNKT RPVTAVNKYQKRKLKVQETN GVDSF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 65 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6728.883 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KAE . "Data-Driven Model Of Med1:dna Complex" . . . . . 100.00 71 100.00 100.00 1.48e-38 . . . . 16812 1 2 no EMBL CAA92204 . "Mesoderm and Endoderm Determination [Caenorhabditis elegans]" . . . . . 100.00 174 100.00 100.00 2.97e-39 . . . . 16812 1 3 no EMBL CCD72619 . "Mesoderm and Endoderm Determination [Caenorhabditis elegans]" . . . . . 98.46 174 98.44 100.00 8.00e-38 . . . . 16812 1 4 no GB AAG21385 . "GATA-type transcription factor [Caenorhabditis elegans]" . . . . . 100.00 174 100.00 100.00 2.97e-39 . . . . 16812 1 5 no GB AAG21386 . "GATA-type transcription factor [Caenorhabditis elegans]" . . . . . 98.46 174 98.44 100.00 8.00e-38 . . . . 16812 1 6 no REF NP_498497 . "Mesoderm and Endoderm Determination [Caenorhabditis elegans]" . . . . . 98.46 174 98.44 100.00 8.00e-38 . . . . 16812 1 7 no REF NP_510084 . "Mesoderm and Endoderm Determination [Caenorhabditis elegans]" . . . . . 100.00 174 100.00 100.00 2.97e-39 . . . . 16812 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 1 110 LYS . 16812 1 2 111 SER . 16812 1 3 112 PHE . 16812 1 4 113 GLN . 16812 1 5 114 CYS . 16812 1 6 115 SER . 16812 1 7 116 ASN . 16812 1 8 117 CYS . 16812 1 9 118 SER . 16812 1 10 119 VAL . 16812 1 11 120 THR . 16812 1 12 121 GLU . 16812 1 13 122 THR . 16812 1 14 123 ILE . 16812 1 15 124 ARG . 16812 1 16 125 TRP . 16812 1 17 126 ARG . 16812 1 18 127 ASN . 16812 1 19 128 ILE . 16812 1 20 129 ARG . 16812 1 21 130 SER . 16812 1 22 131 LYS . 16812 1 23 132 GLU . 16812 1 24 133 GLY . 16812 1 25 134 ILE . 16812 1 26 135 GLN . 16812 1 27 136 CYS . 16812 1 28 137 ASN . 16812 1 29 138 ALA . 16812 1 30 139 CYS . 16812 1 31 140 PHE . 16812 1 32 141 ILE . 16812 1 33 142 TYR . 16812 1 34 143 GLN . 16812 1 35 144 ARG . 16812 1 36 145 LYS . 16812 1 37 146 TYR . 16812 1 38 147 ASN . 16812 1 39 148 LYS . 16812 1 40 149 THR . 16812 1 41 150 ARG . 16812 1 42 151 PRO . 16812 1 43 152 VAL . 16812 1 44 153 THR . 16812 1 45 154 ALA . 16812 1 46 155 VAL . 16812 1 47 156 ASN . 16812 1 48 157 LYS . 16812 1 49 158 TYR . 16812 1 50 159 GLN . 16812 1 51 160 LYS . 16812 1 52 161 ARG . 16812 1 53 162 LYS . 16812 1 54 163 LEU . 16812 1 55 164 LYS . 16812 1 56 165 VAL . 16812 1 57 166 GLN . 16812 1 58 167 GLU . 16812 1 59 168 THR . 16812 1 60 169 ASN . 16812 1 61 170 GLY . 16812 1 62 171 VAL . 16812 1 63 172 ASP . 16812 1 64 173 SER . 16812 1 65 174 PHE . 16812 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 . LYS 1 1 16812 1 . SER 2 2 16812 1 . PHE 3 3 16812 1 . GLN 4 4 16812 1 . CYS 5 5 16812 1 . SER 6 6 16812 1 . ASN 7 7 16812 1 . CYS 8 8 16812 1 . SER 9 9 16812 1 . VAL 10 10 16812 1 . THR 11 11 16812 1 . GLU 12 12 16812 1 . THR 13 13 16812 1 . ILE 14 14 16812 1 . ARG 15 15 16812 1 . TRP 16 16 16812 1 . ARG 17 17 16812 1 . ASN 18 18 16812 1 . ILE 19 19 16812 1 . ARG 20 20 16812 1 . SER 21 21 16812 1 . LYS 22 22 16812 1 . GLU 23 23 16812 1 . GLY 24 24 16812 1 . ILE 25 25 16812 1 . GLN 26 26 16812 1 . CYS 27 27 16812 1 . ASN 28 28 16812 1 . ALA 29 29 16812 1 . CYS 30 30 16812 1 . PHE 31 31 16812 1 . ILE 32 32 16812 1 . TYR 33 33 16812 1 . GLN 34 34 16812 1 . ARG 35 35 16812 1 . LYS 36 36 16812 1 . TYR 37 37 16812 1 . ASN 38 38 16812 1 . LYS 39 39 16812 1 . THR 40 40 16812 1 . ARG 41 41 16812 1 . PRO 42 42 16812 1 . VAL 43 43 16812 1 . THR 44 44 16812 1 . ALA 45 45 16812 1 . VAL 46 46 16812 1 . ASN 47 47 16812 1 . LYS 48 48 16812 1 . TYR 49 49 16812 1 . GLN 50 50 16812 1 . LYS 51 51 16812 1 . ARG 52 52 16812 1 . LYS 53 53 16812 1 . LEU 54 54 16812 1 . LYS 55 55 16812 1 . VAL 56 56 16812 1 . GLN 57 57 16812 1 . GLU 58 58 16812 1 . THR 59 59 16812 1 . ASN 60 60 16812 1 . GLY 61 61 16812 1 . VAL 62 62 16812 1 . ASP 63 63 16812 1 . SER 64 64 16812 1 . PHE 65 65 16812 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16812 _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 . 16812 2 stop_ save_ save_DNA _Entity.Sf_category entity _Entity.Sf_framecode DNA _Entity.Entry_ID 16812 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name DNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGGAAAAGTATACTTTTCCG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 . DC . 16812 3 2 . DG . 16812 3 3 . DG . 16812 3 4 . DA . 16812 3 5 . DA . 16812 3 6 . DA . 16812 3 7 . DA . 16812 3 8 . DG . 16812 3 9 . DT . 16812 3 10 . DA . 16812 3 11 . DT . 16812 3 12 . DA . 16812 3 13 . DC . 16812 3 14 . DT . 16812 3 15 . DT . 16812 3 16 . DT . 16812 3 17 . DT . 16812 3 18 . DC . 16812 3 19 . DC . 16812 3 20 . DG . 16812 3 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 . DC 1 1 16812 3 . DG 2 2 16812 3 . DG 3 3 16812 3 . DA 4 4 16812 3 . DA 5 5 16812 3 . DA 6 6 16812 3 . DA 7 7 16812 3 . DG 8 8 16812 3 . DT 9 9 16812 3 . DA 10 10 16812 3 . DT 11 11 16812 3 . DA 12 12 16812 3 . DC 13 13 16812 3 . DT 14 14 16812 3 . DT 15 15 16812 3 . DT 16 16 16812 3 . DT 17 17 16812 3 . DC 18 18 16812 3 . DC 19 19 16812 3 . DG 20 20 16812 3 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 16812 _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 $MED1zf . 6239 organism . 'Caenorhabditis elegans' 'Caenorhabditis elegans' . . Eukaryota Metazoa Caenorhabditis elegans . . . . . . . . . . . . . . . . . . . . . 16812 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 16812 _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 $MED1zf . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Rosetta2 . . . . . . . . . . . . . . . pET15b . . . . . . 16812 1 2 3 $DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16812 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 16812 _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 16812 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16812 ZN [Zn++] SMILES CACTVS 3.341 16812 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16812 ZN [Zn+2] SMILES ACDLabs 10.04 16812 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16812 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16812 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 16812 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16812 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 . . 16812 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16812 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 16812 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16812 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16812 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16812 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16812 1 6 protein '[U-100% 13C; U-100% 15N' . . 1 $MED1zf . . . 0.5 1 mM . . . . 16812 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16812 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 16812 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16812 2 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16812 2 4 'Pf1 phage' 'natural abundance' . . . . . . 6 . . mg . . . . 16812 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16812 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16812 2 7 protein '[U-100% 13C; U-100% 15N' . . 1 $MED1zf . . . 0.5 1 mM . . . . 16812 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 16812 _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 6.5 . pH 16812 1 temperature 298 . K 16812 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16812 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 16812 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16812 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16812 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16812 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 16812 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 16812 1 2 spectrometer_2 Bruker DRX . 800 . . . 16812 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 16812 _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 . . . . . . . . . . . . . . . . . . . . . 16812 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16812 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16812 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16812 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16812 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16812 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16812 1 8 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16812 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16812 1 10 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16812 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16812 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 16812 _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 . . . . . . . . . 16812 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16812 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16812 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 16812 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D CBCA(CO)NH' . . . 16812 1 3 '3D HNCO' . . . 16812 1 4 '3D HNCA' . . . 16812 1 5 '3D HNCACB' . . . 16812 1 6 '3D HBHA(CO)NH' . . . 16812 1 7 '3D HCCH-TOCSY' . . . 16812 1 8 '3D HNHA' . . . 16812 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 1 1 LYS HA H 1 4.131 0.007 . 1 6 . . . 110 K HA . 16812 1 2 . 1 1 1 1 LYS HB2 H 1 1.448 0.005 . 2 5 . . . 110 K HB2 . 16812 1 3 . 1 1 1 1 LYS HB3 H 1 1.239 0.002 . 2 2 . . . 110 K HB3 . 16812 1 4 . 1 1 1 1 LYS HE2 H 1 2.971 0.001 . 2 2 . . . 110 K QE . 16812 1 5 . 1 1 1 1 LYS HE3 H 1 2.971 0.001 . 2 2 . . . 110 K QE . 16812 1 6 . 1 1 1 1 LYS CA C 13 56.002 0.091 . 1 3 . . . 110 K CA . 16812 1 7 . 1 1 1 1 LYS CB C 13 33.226 0.097 . 1 9 . . . 110 K CB . 16812 1 8 . 1 1 2 2 SER H H 1 7.901 0.001 . 1 14 . . . 111 S HN . 16812 1 9 . 1 1 2 2 SER HA H 1 4.414 0.004 . 1 25 . . . 111 S HA . 16812 1 10 . 1 1 2 2 SER HB2 H 1 3.778 0.007 . 2 14 . . . 111 S HB2 . 16812 1 11 . 1 1 2 2 SER HB3 H 1 3.691 0.016 . 2 14 . . . 111 S HB3 . 16812 1 12 . 1 1 2 2 SER CA C 13 57.197 0.107 . 1 12 . . . 111 S CA . 16812 1 13 . 1 1 2 2 SER CB C 13 63.321 0.193 . 1 12 . . . 111 S CB . 16812 1 14 . 1 1 2 2 SER N N 15 116.493 0.093 . 1 11 . . . 111 S N . 16812 1 15 . 1 1 3 3 PHE H H 1 7.665 0.010 . 1 16 . . . 112 F HN . 16812 1 16 . 1 1 3 3 PHE HA H 1 4.447 0.012 . 1 6 . . . 112 F HA . 16812 1 17 . 1 1 3 3 PHE HB2 H 1 1.577 0.013 . 2 3 . . . 112 F HB2 . 16812 1 18 . 1 1 3 3 PHE HB3 H 1 1.134 0.040 . 2 3 . . . 112 F HB3 . 16812 1 19 . 1 1 3 3 PHE CA C 13 55.156 0.067 . 1 2 . . . 112 F CA . 16812 1 20 . 1 1 3 3 PHE CB C 13 39.642 0.162 . 1 3 . . . 112 F CB . 16812 1 21 . 1 1 3 3 PHE N N 15 122.829 0.025 . 1 13 . . . 112 F N . 16812 1 22 . 1 1 4 4 GLN H H 1 7.348 0.006 . 1 23 . . . 113 Q HN . 16812 1 23 . 1 1 4 4 GLN HA H 1 4.950 0.008 . 1 31 . . . 113 Q HA . 16812 1 24 . 1 1 4 4 GLN HB2 H 1 2.087 0.004 . 2 14 . . . 113 Q HB2 . 16812 1 25 . 1 1 4 4 GLN HB3 H 1 1.776 0.007 . 2 18 . . . 113 Q HB3 . 16812 1 26 . 1 1 4 4 GLN CA C 13 54.209 0.168 . 1 13 . . . 113 Q CA . 16812 1 27 . 1 1 4 4 GLN CB C 13 31.766 0.122 . 1 8 . . . 113 Q CB . 16812 1 28 . 1 1 4 4 GLN N N 15 117.693 0.050 . 1 19 . . . 113 Q N . 16812 1 29 . 1 1 5 5 CYS H H 1 9.082 0.004 . 1 29 . . . 114 C HN . 16812 1 30 . 1 1 5 5 CYS HA H 1 4.254 0.012 . 1 10 . . . 114 C HA . 16812 1 31 . 1 1 5 5 CYS HB2 H 1 3.551 0.012 . 2 8 . . . 114 C HB2 . 16812 1 32 . 1 1 5 5 CYS HB3 H 1 3.071 0.006 . 2 9 . . . 114 C HB3 . 16812 1 33 . 1 1 5 5 CYS CA C 13 61.103 0.082 . 1 6 . . . 114 C CA . 16812 1 34 . 1 1 5 5 CYS CB C 13 31.225 0.087 . 1 2 . . . 114 C CB . 16812 1 35 . 1 1 5 5 CYS N N 15 126.085 0.056 . 1 19 . . . 114 C N . 16812 1 36 . 1 1 6 6 SER H H 1 9.186 0.005 . 1 31 . . . 115 S HN . 16812 1 37 . 1 1 6 6 SER HA H 1 4.265 0.014 . 1 13 . . . 115 S HA . 16812 1 38 . 1 1 6 6 SER HB2 H 1 4.149 0.014 . 2 6 . . . 115 S QB . 16812 1 39 . 1 1 6 6 SER HB3 H 1 4.149 0.014 . 2 6 . . . 115 S QB . 16812 1 40 . 1 1 6 6 SER CA C 13 61.602 0.063 . 1 4 . . . 115 S CA . 16812 1 41 . 1 1 6 6 SER CB C 13 64.272 0.011 . 1 3 . . . 115 S CB . 16812 1 42 . 1 1 6 6 SER N N 15 127.403 0.063 . 1 20 . . . 115 S N . 16812 1 43 . 1 1 7 7 ASN H H 1 9.356 0.005 . 1 43 . . . 116 N HN . 16812 1 44 . 1 1 7 7 ASN HA H 1 5.150 0.006 . 1 35 . . . 116 N HA . 16812 1 45 . 1 1 7 7 ASN HB2 H 1 3.609 0.011 . 2 20 . . . 116 N HB2 . 16812 1 46 . 1 1 7 7 ASN HB3 H 1 2.949 0.019 . 2 20 . . . 116 N HB3 . 16812 1 47 . 1 1 7 7 ASN HD21 H 1 8.595 0.002 . 2 7 . . . 116 N HD21 . 16812 1 48 . 1 1 7 7 ASN HD22 H 1 6.922 0.005 . 2 14 . . . 116 N HD22 . 16812 1 49 . 1 1 7 7 ASN CA C 13 55.797 0.078 . 1 13 . . . 116 N CA . 16812 1 50 . 1 1 7 7 ASN CB C 13 40.126 0.184 . 1 13 . . . 116 N CB . 16812 1 51 . 1 1 7 7 ASN N N 15 122.845 0.029 . 1 17 . . . 116 N N . 16812 1 52 . 1 1 7 7 ASN ND2 N 15 116.110 0.031 . 1 11 . . . 116 N ND2 . 16812 1 53 . 1 1 8 8 CYS H H 1 8.605 0.005 . 1 27 . . . 117 C HN . 16812 1 54 . 1 1 8 8 CYS HA H 1 5.008 0.008 . 1 30 . . . 117 C HA . 16812 1 55 . 1 1 8 8 CYS HB2 H 1 3.383 0.008 . 2 16 . . . 117 C HB2 . 16812 1 56 . 1 1 8 8 CYS HB3 H 1 2.313 0.016 . 2 16 . . . 117 C HB3 . 16812 1 57 . 1 1 8 8 CYS CA C 13 59.630 0.101 . 1 13 . . . 117 C CA . 16812 1 58 . 1 1 8 8 CYS CB C 13 33.596 0.139 . 1 9 . . . 117 C CB . 16812 1 59 . 1 1 8 8 CYS N N 15 118.526 0.044 . 1 18 . . . 117 C N . 16812 1 60 . 1 1 9 9 SER H H 1 7.761 0.006 . 1 24 . . . 118 S HN . 16812 1 61 . 1 1 9 9 SER HA H 1 4.387 0.012 . 1 7 . . . 118 S HA . 16812 1 62 . 1 1 9 9 SER HB2 H 1 4.116 0.002 . 2 2 . . . 118 S HB2 . 16812 1 63 . 1 1 9 9 SER CA C 13 61.561 0.095 . 1 3 . . . 118 S CA . 16812 1 64 . 1 1 9 9 SER N N 15 113.756 0.065 . 1 18 . . . 118 S N . 16812 1 65 . 1 1 11 11 THR H H 1 8.556 0.007 . 1 12 . . . 120 T HN . 16812 1 66 . 1 1 11 11 THR HA H 1 5.283 0.011 . 1 41 . . . 120 T HA . 16812 1 67 . 1 1 11 11 THR HB H 1 4.936 0.007 . 1 30 . . . 120 T HB . 16812 1 68 . 1 1 11 11 THR HG21 H 1 1.358 0.008 . 2 24 . . . 120 T QG2 . 16812 1 69 . 1 1 11 11 THR HG22 H 1 1.358 0.008 . 2 24 . . . 120 T QG2 . 16812 1 70 . 1 1 11 11 THR HG23 H 1 1.358 0.008 . 2 24 . . . 120 T QG2 . 16812 1 71 . 1 1 11 11 THR CA C 13 61.302 0.098 . 1 14 . . . 120 T CA . 16812 1 72 . 1 1 11 11 THR CB C 13 69.416 0.097 . 1 14 . . . 120 T CB . 16812 1 73 . 1 1 11 11 THR CG2 C 13 21.545 0.054 . 1 11 . . . 120 T CG2 . 16812 1 74 . 1 1 11 11 THR N N 15 109.846 0.040 . 1 9 . . . 120 T N . 16812 1 75 . 1 1 12 12 GLU H H 1 7.430 0.004 . 1 23 . . . 121 E HN . 16812 1 76 . 1 1 12 12 GLU HA H 1 4.998 0.007 . 1 23 . . . 121 E HA . 16812 1 77 . 1 1 12 12 GLU HB2 H 1 2.115 0.011 . 2 8 . . . 121 E HB2 . 16812 1 78 . 1 1 12 12 GLU HB3 H 1 1.975 0.008 . 2 10 . . . 121 E HB3 . 16812 1 79 . 1 1 12 12 GLU HG2 H 1 2.290 0.006 . 2 12 . . . 121 E QG . 16812 1 80 . 1 1 12 12 GLU HG3 H 1 2.290 0.006 . 2 12 . . . 121 E QG . 16812 1 81 . 1 1 12 12 GLU CA C 13 55.129 0.056 . 1 10 . . . 121 E CA . 16812 1 82 . 1 1 12 12 GLU CB C 13 33.063 0.099 . 1 5 . . . 121 E CB . 16812 1 83 . 1 1 12 12 GLU CG C 13 35.457 0.081 . 1 4 . . . 121 E CG . 16812 1 84 . 1 1 12 12 GLU N N 15 119.871 0.050 . 1 15 . . . 121 E N . 16812 1 85 . 1 1 13 13 THR H H 1 7.900 0.003 . 1 21 . . . 122 T HN . 16812 1 86 . 1 1 13 13 THR HA H 1 4.534 0.012 . 1 14 . . . 122 T HA . 16812 1 87 . 1 1 13 13 THR HB H 1 3.864 0.009 . 1 19 . . . 122 T HB . 16812 1 88 . 1 1 13 13 THR HG21 H 1 -0.922 0.006 . 2 43 . . . 122 T QG2 . 16812 1 89 . 1 1 13 13 THR HG22 H 1 -0.922 0.006 . 2 43 . . . 122 T QG2 . 16812 1 90 . 1 1 13 13 THR HG23 H 1 -0.922 0.006 . 2 43 . . . 122 T QG2 . 16812 1 91 . 1 1 13 13 THR CA C 13 59.754 0.044 . 1 6 . . . 122 T CA . 16812 1 92 . 1 1 13 13 THR CB C 13 67.000 0.114 . 1 10 . . . 122 T CB . 16812 1 93 . 1 1 13 13 THR CG2 C 13 15.456 0.066 . 1 11 . . . 122 T CG2 . 16812 1 94 . 1 1 13 13 THR N N 15 116.081 0.015 . 1 12 . . . 122 T N . 16812 1 95 . 1 1 14 14 ILE H H 1 7.975 0.004 . 1 17 . . . 123 I HN . 16812 1 96 . 1 1 14 14 ILE HA H 1 4.210 0.008 . 1 21 . . . 123 I HA . 16812 1 97 . 1 1 14 14 ILE HB H 1 2.193 0.007 . 1 26 . . . 123 I HB . 16812 1 98 . 1 1 14 14 ILE HG12 H 1 1.081 0.001 . 2 3 . . . 123 I HG12 . 16812 1 99 . 1 1 14 14 ILE HG13 H 1 0.998 0.003 . 2 3 . . . 123 I HG13 . 16812 1 100 . 1 1 14 14 ILE HG21 H 1 1.082 0.006 . 1 11 . . . 123 I HG2 . 16812 1 101 . 1 1 14 14 ILE HG22 H 1 1.082 0.006 . 1 11 . . . 123 I HG2 . 16812 1 102 . 1 1 14 14 ILE HG23 H 1 1.082 0.006 . 1 11 . . . 123 I HG2 . 16812 1 103 . 1 1 14 14 ILE CA C 13 61.408 0.174 . 1 7 . . . 123 I CA . 16812 1 104 . 1 1 14 14 ILE CB C 13 37.624 0.081 . 1 15 . . . 123 I CB . 16812 1 105 . 1 1 14 14 ILE CG2 C 13 19.795 0.053 . 1 5 . . . 123 I CG2 . 16812 1 106 . 1 1 14 14 ILE N N 15 123.112 0.052 . 1 14 . . . 123 I N . 16812 1 107 . 1 1 15 15 ARG H H 1 6.984 0.005 . 1 23 . . . 124 R HN . 16812 1 108 . 1 1 15 15 ARG HA H 1 4.287 0.005 . 1 13 . . . 124 R HA . 16812 1 109 . 1 1 15 15 ARG HB2 H 1 1.853 0.004 . 2 6 . . . 124 R QB . 16812 1 110 . 1 1 15 15 ARG HB3 H 1 1.853 0.004 . 2 6 . . . 124 R QB . 16812 1 111 . 1 1 15 15 ARG CA C 13 56.488 0.109 . 1 7 . . . 124 R CA . 16812 1 112 . 1 1 15 15 ARG CB C 13 31.798 0.011 . 1 2 . . . 124 R CB . 16812 1 113 . 1 1 15 15 ARG N N 15 120.382 0.050 . 1 16 . . . 124 R N . 16812 1 114 . 1 1 16 16 TRP H H 1 8.785 0.012 . 1 22 . . . 125 W HN . 16812 1 115 . 1 1 16 16 TRP HA H 1 4.504 0.014 . 1 9 . . . 125 W HA . 16812 1 116 . 1 1 16 16 TRP HB2 H 1 3.060 0.015 . 2 6 . . . 125 W HB2 . 16812 1 117 . 1 1 16 16 TRP HB3 H 1 2.830 0.012 . 2 5 . . . 125 W HB3 . 16812 1 118 . 1 1 16 16 TRP HE1 H 1 10.214 0.007 . 1 22 . . . 125 W HE1 . 16812 1 119 . 1 1 16 16 TRP HE3 H 1 7.301 0.006 . 1 10 . . . 125 W HE3 . 16812 1 120 . 1 1 16 16 TRP HH2 H 1 7.122 0.007 . 1 9 . . . 125 W HH2 . 16812 1 121 . 1 1 16 16 TRP HZ2 H 1 7.148 0.004 . 1 10 . . . 125 W HZ2 . 16812 1 122 . 1 1 16 16 TRP HZ3 H 1 6.379 0.008 . 1 12 . . . 125 W HZ3 . 16812 1 123 . 1 1 16 16 TRP CA C 13 57.219 0.129 . 1 3 . . . 125 W CA . 16812 1 124 . 1 1 16 16 TRP CB C 13 30.031 0.000 . 1 1 . . . 125 W CB . 16812 1 125 . 1 1 16 16 TRP CE3 C 13 121.183 0.073 . 1 4 . . . 125 W CE3 . 16812 1 126 . 1 1 16 16 TRP CH2 C 13 124.180 0.021 . 1 4 . . . 125 W CH2 . 16812 1 127 . 1 1 16 16 TRP CZ2 C 13 114.380 0.028 . 1 6 . . . 125 W CZ2 . 16812 1 128 . 1 1 16 16 TRP CZ3 C 13 119.855 0.058 . 1 6 . . . 125 W CZ3 . 16812 1 129 . 1 1 16 16 TRP N N 15 128.975 0.058 . 1 15 . . . 125 W N . 16812 1 130 . 1 1 16 16 TRP NE1 N 15 128.318 0.003 . 1 5 . . . 125 W NE1 . 16812 1 131 . 1 1 17 17 ARG H H 1 8.951 0.004 . 1 25 . . . 126 R HN . 16812 1 132 . 1 1 17 17 ARG HA H 1 4.416 0.006 . 1 10 . . . 126 R HA . 16812 1 133 . 1 1 17 17 ARG HB2 H 1 2.611 0.005 . 2 5 . . . 126 R HB2 . 16812 1 134 . 1 1 17 17 ARG CA C 13 52.548 0.120 . 1 4 . . . 126 R CA . 16812 1 135 . 1 1 17 17 ARG N N 15 119.789 0.048 . 1 17 . . . 126 R N . 16812 1 136 . 1 1 18 18 ASN H H 1 8.757 0.004 . 1 21 . . . 127 N HN . 16812 1 137 . 1 1 18 18 ASN HA H 1 4.342 0.011 . 1 20 . . . 127 N HA . 16812 1 138 . 1 1 18 18 ASN HB2 H 1 3.243 0.005 . 2 15 . . . 127 N HB2 . 16812 1 139 . 1 1 18 18 ASN HB3 H 1 2.892 0.011 . 2 16 . . . 127 N HB3 . 16812 1 140 . 1 1 18 18 ASN CA C 13 53.232 0.152 . 1 9 . . . 127 N CA . 16812 1 141 . 1 1 18 18 ASN CB C 13 37.015 0.104 . 1 11 . . . 127 N CB . 16812 1 142 . 1 1 18 18 ASN N N 15 120.180 0.051 . 1 13 . . . 127 N N . 16812 1 143 . 1 1 19 19 ILE H H 1 8.279 0.004 . 1 22 . . . 128 I HN . 16812 1 144 . 1 1 19 19 ILE HA H 1 3.221 0.007 . 1 31 . . . 128 I HA . 16812 1 145 . 1 1 19 19 ILE HB H 1 1.617 0.012 . 1 32 . . . 128 I HB . 16812 1 146 . 1 1 19 19 ILE HG12 H 1 1.347 0.012 . 2 3 . . . 128 I HG1 . 16812 1 147 . 1 1 19 19 ILE HG13 H 1 1.347 0.012 . 2 3 . . . 128 I HG1 . 16812 1 148 . 1 1 19 19 ILE HG21 H 1 0.865 0.003 . 1 21 . . . 128 I HG2 . 16812 1 149 . 1 1 19 19 ILE HG22 H 1 0.865 0.003 . 1 21 . . . 128 I HG2 . 16812 1 150 . 1 1 19 19 ILE HG23 H 1 0.865 0.003 . 1 21 . . . 128 I HG2 . 16812 1 151 . 1 1 19 19 ILE CA C 13 65.592 0.150 . 1 15 . . . 128 I CA . 16812 1 152 . 1 1 19 19 ILE CB C 13 39.044 0.096 . 1 18 . . . 128 I CB . 16812 1 153 . 1 1 19 19 ILE CG2 C 13 17.149 0.045 . 1 10 . . . 128 I CG2 . 16812 1 154 . 1 1 19 19 ILE N N 15 119.935 0.056 . 1 15 . . . 128 I N . 16812 1 155 . 1 1 20 20 ARG H H 1 9.850 0.006 . 1 36 . . . 129 R HN . 16812 1 156 . 1 1 20 20 ARG HA H 1 4.161 0.007 . 1 8 . . . 129 R HA . 16812 1 157 . 1 1 20 20 ARG HB2 H 1 1.988 0.006 . 2 5 . . . 129 R HB2 . 16812 1 158 . 1 1 20 20 ARG HB3 H 1 1.697 0.010 . 2 5 . . . 129 R HB3 . 16812 1 159 . 1 1 20 20 ARG CA C 13 57.385 0.034 . 1 2 . . . 129 R CA . 16812 1 160 . 1 1 20 20 ARG CB C 13 29.814 0.000 . 1 1 . . . 129 R CB . 16812 1 161 . 1 1 20 20 ARG N N 15 118.377 0.107 . 1 15 . . . 129 R N . 16812 1 162 . 1 1 21 21 SER H H 1 7.364 0.002 . 1 22 . . . 130 S HN . 16812 1 163 . 1 1 21 21 SER HA H 1 4.331 0.010 . 1 9 . . . 130 S HA . 16812 1 164 . 1 1 21 21 SER HB2 H 1 3.883 0.009 . 2 9 . . . 130 S HB2 . 16812 1 165 . 1 1 21 21 SER CA C 13 58.441 0.156 . 1 4 . . . 130 S CA . 16812 1 166 . 1 1 21 21 SER CB C 13 63.736 0.113 . 1 5 . . . 130 S CB . 16812 1 167 . 1 1 21 21 SER N N 15 114.670 0.067 . 1 18 . . . 130 S N . 16812 1 168 . 1 1 22 22 LYS H H 1 8.551 0.004 . 1 19 . . . 131 K HN . 16812 1 169 . 1 1 22 22 LYS HA H 1 4.028 0.007 . 1 38 . . . 131 K HA . 16812 1 170 . 1 1 22 22 LYS HB2 H 1 2.047 0.007 . 2 20 . . . 131 K HB2 . 16812 1 171 . 1 1 22 22 LYS HB3 H 1 1.919 0.007 . 2 19 . . . 131 K HB3 . 16812 1 172 . 1 1 22 22 LYS HD2 H 1 1.725 0.010 . 2 25 . . . 131 K QD . 16812 1 173 . 1 1 22 22 LYS HD3 H 1 1.725 0.010 . 2 25 . . . 131 K QD . 16812 1 174 . 1 1 22 22 LYS HE2 H 1 3.025 0.010 . 2 18 . . . 131 K QE . 16812 1 175 . 1 1 22 22 LYS HE3 H 1 3.025 0.010 . 2 18 . . . 131 K QE . 16812 1 176 . 1 1 22 22 LYS HG2 H 1 1.523 0.005 . 2 7 . . . 131 K HG2 . 16812 1 177 . 1 1 22 22 LYS HG3 H 1 1.476 0.004 . 2 13 . . . 131 K HG3 . 16812 1 178 . 1 1 22 22 LYS CA C 13 59.593 0.076 . 1 21 . . . 131 K CA . 16812 1 179 . 1 1 22 22 LYS CB C 13 31.558 0.076 . 1 17 . . . 131 K CB . 16812 1 180 . 1 1 22 22 LYS CD C 13 29.017 0.068 . 1 14 . . . 131 K CD . 16812 1 181 . 1 1 22 22 LYS CE C 13 41.974 0.074 . 1 11 . . . 131 K CE . 16812 1 182 . 1 1 22 22 LYS CG C 13 25.043 0.110 . 1 5 . . . 131 K CG . 16812 1 183 . 1 1 22 22 LYS N N 15 124.493 0.055 . 1 17 . . . 131 K N . 16812 1 184 . 1 1 23 23 GLU H H 1 8.675 0.003 . 1 24 . . . 132 E HN . 16812 1 185 . 1 1 23 23 GLU HA H 1 4.360 0.007 . 1 19 . . . 132 E HA . 16812 1 186 . 1 1 23 23 GLU HB2 H 1 2.191 0.008 . 2 9 . . . 132 E HB2 . 16812 1 187 . 1 1 23 23 GLU HB3 H 1 1.960 0.006 . 2 10 . . . 132 E HB3 . 16812 1 188 . 1 1 23 23 GLU HG2 H 1 2.286 0.005 . 2 5 . . . 132 E QG . 16812 1 189 . 1 1 23 23 GLU HG3 H 1 2.286 0.005 . 2 5 . . . 132 E QG . 16812 1 190 . 1 1 23 23 GLU CA C 13 57.154 0.055 . 1 10 . . . 132 E CA . 16812 1 191 . 1 1 23 23 GLU CB C 13 29.786 0.048 . 1 6 . . . 132 E CB . 16812 1 192 . 1 1 23 23 GLU CG C 13 36.238 0.060 . 1 3 . . . 132 E CG . 16812 1 193 . 1 1 23 23 GLU N N 15 118.523 0.056 . 1 19 . . . 132 E N . 16812 1 194 . 1 1 24 24 GLY H H 1 7.540 0.004 . 1 18 . . . 133 G HN . 16812 1 195 . 1 1 24 24 GLY HA2 H 1 4.252 0.006 . 2 12 . . . 133 G HA2 . 16812 1 196 . 1 1 24 24 GLY HA3 H 1 3.869 0.013 . 2 12 . . . 133 G HA3 . 16812 1 197 . 1 1 24 24 GLY CA C 13 44.960 0.082 . 1 9 . . . 133 G CA . 16812 1 198 . 1 1 24 24 GLY N N 15 107.319 0.023 . 1 16 . . . 133 G N . 16812 1 199 . 1 1 25 25 ILE H H 1 7.627 0.003 . 1 22 . . . 134 I HN . 16812 1 200 . 1 1 25 25 ILE HA H 1 4.178 0.016 . 1 19 . . . 134 I HA . 16812 1 201 . 1 1 25 25 ILE HB H 1 1.728 0.007 . 1 35 . . . 134 I HB . 16812 1 202 . 1 1 25 25 ILE HD11 H 1 0.114 0.012 . 2 21 . . . 134 I QD1 . 16812 1 203 . 1 1 25 25 ILE HD12 H 1 0.114 0.012 . 2 21 . . . 134 I QD1 . 16812 1 204 . 1 1 25 25 ILE HD13 H 1 0.114 0.012 . 2 21 . . . 134 I QD1 . 16812 1 205 . 1 1 25 25 ILE HG12 H 1 1.441 0.008 . 2 15 . . . 134 I HG12 . 16812 1 206 . 1 1 25 25 ILE HG13 H 1 0.977 0.011 . 2 15 . . . 134 I HG13 . 16812 1 207 . 1 1 25 25 ILE HG21 H 1 0.763 0.007 . 1 34 . . . 134 I HG2 . 16812 1 208 . 1 1 25 25 ILE HG22 H 1 0.763 0.007 . 1 34 . . . 134 I HG2 . 16812 1 209 . 1 1 25 25 ILE HG23 H 1 0.763 0.007 . 1 34 . . . 134 I HG2 . 16812 1 210 . 1 1 25 25 ILE CA C 13 61.909 0.128 . 1 6 . . . 134 I CA . 16812 1 211 . 1 1 25 25 ILE CB C 13 38.205 0.124 . 1 20 . . . 134 I CB . 16812 1 212 . 1 1 25 25 ILE CD1 C 13 13.907 0.191 . 1 9 . . . 134 I CD1 . 16812 1 213 . 1 1 25 25 ILE CG1 C 13 29.074 0.075 . 1 13 . . . 134 I CG1 . 16812 1 214 . 1 1 25 25 ILE CG2 C 13 17.259 0.063 . 1 15 . . . 134 I CG2 . 16812 1 215 . 1 1 25 25 ILE N N 15 122.452 0.021 . 1 19 . . . 134 I N . 16812 1 216 . 1 1 26 26 GLN H H 1 8.970 0.004 . 1 32 . . . 135 Q HN . 16812 1 217 . 1 1 26 26 GLN HA H 1 6.138 0.011 . 1 25 . . . 135 Q HA . 16812 1 218 . 1 1 26 26 GLN HE21 H 1 7.236 0.011 . 2 2 . . . 135 Q HE21 . 16812 1 219 . 1 1 26 26 GLN HE22 H 1 7.119 0.007 . 2 3 . . . 135 Q HE22 . 16812 1 220 . 1 1 26 26 GLN CA C 13 54.099 0.086 . 1 6 . . . 135 Q CA . 16812 1 221 . 1 1 26 26 GLN CB C 13 36.039 0.000 . 1 1 . . . 135 Q CB . 16812 1 222 . 1 1 26 26 GLN N N 15 127.470 0.021 . 1 19 . . . 135 Q N . 16812 1 223 . 1 1 26 26 GLN NE2 N 15 111.908 0.013 . 1 2 . . . 135 Q NE2 . 16812 1 224 . 1 1 27 27 CYS H H 1 9.532 0.006 . 1 33 . . . 136 C HN . 16812 1 225 . 1 1 27 27 CYS HA H 1 4.458 0.010 . 1 8 . . . 136 C HA . 16812 1 226 . 1 1 27 27 CYS CB C 13 30.911 0.000 . 1 1 . . . 136 C CB . 16812 1 227 . 1 1 27 27 CYS N N 15 119.748 0.047 . 1 16 . . . 136 C N . 16812 1 228 . 1 1 28 28 ASN H H 1 7.471 0.005 . 1 20 . . . 137 N HN . 16812 1 229 . 1 1 28 28 ASN HA H 1 4.360 0.018 . 1 2 . . . 137 N HA . 16812 1 230 . 1 1 28 28 ASN CA C 13 59.408 0.152 . 1 2 . . . 137 N CA . 16812 1 231 . 1 1 28 28 ASN CB C 13 39.885 0.000 . 1 1 . . . 137 N CB . 16812 1 232 . 1 1 28 28 ASN N N 15 117.492 0.081 . 1 14 . . . 137 N N . 16812 1 233 . 1 1 29 29 ALA H H 1 8.493 0.005 . 1 21 . . . 138 A HN . 16812 1 234 . 1 1 29 29 ALA HA H 1 3.944 0.004 . 1 11 . . . 138 A HA . 16812 1 235 . 1 1 29 29 ALA HB1 H 1 1.372 0.009 . 2 16 . . . 138 A QB . 16812 1 236 . 1 1 29 29 ALA HB2 H 1 1.372 0.009 . 2 16 . . . 138 A QB . 16812 1 237 . 1 1 29 29 ALA HB3 H 1 1.372 0.009 . 2 16 . . . 138 A QB . 16812 1 238 . 1 1 29 29 ALA CA C 13 56.407 0.062 . 1 5 . . . 138 A CA . 16812 1 239 . 1 1 29 29 ALA CB C 13 17.834 0.042 . 1 7 . . . 138 A CB . 16812 1 240 . 1 1 29 29 ALA N N 15 120.641 0.092 . 1 12 . . . 138 A N . 16812 1 241 . 1 1 30 30 CYS H H 1 9.098 0.004 . 1 25 . . . 139 C HN . 16812 1 242 . 1 1 30 30 CYS HA H 1 3.962 0.010 . 1 14 . . . 139 C HA . 16812 1 243 . 1 1 30 30 CYS HB2 H 1 3.251 0.010 . 2 6 . . . 139 C HB2 . 16812 1 244 . 1 1 30 30 CYS HB3 H 1 3.050 0.001 . 2 2 . . . 139 C HB3 . 16812 1 245 . 1 1 30 30 CYS CA C 13 65.079 0.110 . 1 7 . . . 139 C CA . 16812 1 246 . 1 1 30 30 CYS CB C 13 28.541 0.000 . 1 1 . . . 139 C CB . 16812 1 247 . 1 1 30 30 CYS N N 15 121.832 0.061 . 1 15 . . . 139 C N . 16812 1 248 . 1 1 31 31 PHE H H 1 7.939 0.005 . 1 21 . . . 140 F HN . 16812 1 249 . 1 1 31 31 PHE HA H 1 4.293 0.007 . 1 6 . . . 140 F HA . 16812 1 250 . 1 1 31 31 PHE HB2 H 1 3.060 0.009 . 2 3 . . . 140 F QB . 16812 1 251 . 1 1 31 31 PHE HB3 H 1 3.060 0.009 . 2 3 . . . 140 F QB . 16812 1 252 . 1 1 31 31 PHE CA C 13 61.120 0.081 . 1 2 . . . 140 F CA . 16812 1 253 . 1 1 31 31 PHE CB C 13 40.323 0.000 . 1 1 . . . 140 F CB . 16812 1 254 . 1 1 31 31 PHE N N 15 122.269 0.093 . 1 15 . . . 140 F N . 16812 1 255 . 1 1 32 32 ILE H H 1 9.202 0.006 . 1 26 . . . 141 I HN . 16812 1 256 . 1 1 32 32 ILE HA H 1 3.533 0.006 . 1 30 . . . 141 I HA . 16812 1 257 . 1 1 32 32 ILE HB H 1 2.159 0.007 . 1 22 . . . 141 I HB . 16812 1 258 . 1 1 32 32 ILE HD11 H 1 0.784 0.005 . 2 17 . . . 141 I QD1 . 16812 1 259 . 1 1 32 32 ILE HD12 H 1 0.784 0.005 . 2 17 . . . 141 I QD1 . 16812 1 260 . 1 1 32 32 ILE HD13 H 1 0.784 0.005 . 2 17 . . . 141 I QD1 . 16812 1 261 . 1 1 32 32 ILE HG12 H 1 2.062 0.011 . 2 7 . . . 141 I HG12 . 16812 1 262 . 1 1 32 32 ILE HG13 H 1 1.564 0.009 . 2 9 . . . 141 I HG13 . 16812 1 263 . 1 1 32 32 ILE HG21 H 1 0.585 0.003 . 2 34 . . . 141 I QG2 . 16812 1 264 . 1 1 32 32 ILE HG22 H 1 0.585 0.003 . 2 34 . . . 141 I QG2 . 16812 1 265 . 1 1 32 32 ILE HG23 H 1 0.585 0.003 . 2 34 . . . 141 I QG2 . 16812 1 266 . 1 1 32 32 ILE CA C 13 59.898 0.077 . 1 15 . . . 141 I CA . 16812 1 267 . 1 1 32 32 ILE CB C 13 35.599 0.097 . 1 11 . . . 141 I CB . 16812 1 268 . 1 1 32 32 ILE CD1 C 13 9.115 0.028 . 1 6 . . . 141 I CD1 . 16812 1 269 . 1 1 32 32 ILE CG1 C 13 27.169 0.112 . 1 12 . . . 141 I CG1 . 16812 1 270 . 1 1 32 32 ILE CG2 C 13 17.356 0.117 . 1 13 . . . 141 I CG2 . 16812 1 271 . 1 1 32 32 ILE N N 15 121.050 0.052 . 1 19 . . . 141 I N . 16812 1 272 . 1 1 33 33 TYR H H 1 8.247 0.005 . 1 20 . . . 142 Y HN . 16812 1 273 . 1 1 33 33 TYR HA H 1 3.590 0.007 . 1 17 . . . 142 Y HA . 16812 1 274 . 1 1 33 33 TYR HB2 H 1 3.029 0.011 . 2 10 . . . 142 Y HB2 . 16812 1 275 . 1 1 33 33 TYR HB3 H 1 2.250 0.000 . 2 2 . . . 142 Y HB3 . 16812 1 276 . 1 1 33 33 TYR CA C 13 63.104 0.081 . 1 10 . . . 142 Y CA . 16812 1 277 . 1 1 33 33 TYR CB C 13 39.724 0.000 . 1 1 . . . 142 Y CB . 16812 1 278 . 1 1 33 33 TYR N N 15 122.316 0.059 . 1 14 . . . 142 Y N . 16812 1 279 . 1 1 34 34 GLN H H 1 7.496 0.004 . 1 21 . . . 143 Q HN . 16812 1 280 . 1 1 34 34 GLN HA H 1 4.463 0.008 . 1 12 . . . 143 Q HA . 16812 1 281 . 1 1 34 34 GLN HB2 H 1 2.274 0.002 . 2 3 . . . 143 Q HB2 . 16812 1 282 . 1 1 34 34 GLN HB3 H 1 2.129 0.005 . 2 3 . . . 143 Q HB3 . 16812 1 283 . 1 1 34 34 GLN CA C 13 58.756 0.105 . 1 6 . . . 143 Q CA . 16812 1 284 . 1 1 34 34 GLN CB C 13 27.813 0.000 . 1 1 . . . 143 Q CB . 16812 1 285 . 1 1 34 34 GLN N N 15 118.554 0.030 . 1 17 . . . 143 Q N . 16812 1 286 . 1 1 35 35 ARG H H 1 7.578 0.002 . 1 16 . . . 144 R HN . 16812 1 287 . 1 1 35 35 ARG HA H 1 3.742 0.005 . 1 15 . . . 144 R HA . 16812 1 288 . 1 1 35 35 ARG HB2 H 1 1.584 0.008 . 2 7 . . . 144 R HB2 . 16812 1 289 . 1 1 35 35 ARG HB3 H 1 1.219 0.014 . 2 6 . . . 144 R HB3 . 16812 1 290 . 1 1 35 35 ARG CA C 13 58.779 0.073 . 1 11 . . . 144 R CA . 16812 1 291 . 1 1 35 35 ARG CB C 13 30.101 0.000 . 1 1 . . . 144 R CB . 16812 1 292 . 1 1 35 35 ARG N N 15 119.391 0.048 . 1 16 . . . 144 R N . 16812 1 293 . 1 1 36 36 LYS H H 1 7.515 0.003 . 1 17 . . . 145 K HN . 16812 1 294 . 1 1 36 36 LYS HA H 1 3.732 0.003 . 1 9 . . . 145 K HA . 16812 1 295 . 1 1 36 36 LYS HB2 H 1 1.229 0.002 . 2 4 . . . 145 K HB2 . 16812 1 296 . 1 1 36 36 LYS CA C 13 59.225 0.091 . 1 3 . . . 145 K CA . 16812 1 297 . 1 1 36 36 LYS CB C 13 32.828 0.000 . 1 1 . . . 145 K CB . 16812 1 298 . 1 1 36 36 LYS N N 15 118.401 0.082 . 1 14 . . . 145 K N . 16812 1 299 . 1 1 37 37 TYR H H 1 8.167 0.004 . 1 30 . . . 146 Y HN . 16812 1 300 . 1 1 37 37 TYR HA H 1 4.409 0.006 . 1 9 . . . 146 Y HA . 16812 1 301 . 1 1 37 37 TYR HB2 H 1 2.973 0.006 . 2 6 . . . 146 Y HB2 . 16812 1 302 . 1 1 37 37 TYR HB3 H 1 2.249 0.014 . 2 6 . . . 146 Y HB3 . 16812 1 303 . 1 1 37 37 TYR HD1 H 1 6.297 0.010 . 3 16 . . . 146 Y QD . 16812 1 304 . 1 1 37 37 TYR HD2 H 1 6.297 0.010 . 3 16 . . . 146 Y QD . 16812 1 305 . 1 1 37 37 TYR HE1 H 1 6.348 0.004 . 3 2 . . . 146 Y QE . 16812 1 306 . 1 1 37 37 TYR HE2 H 1 6.348 0.004 . 3 2 . . . 146 Y QE . 16812 1 307 . 1 1 37 37 TYR CA C 13 59.357 0.089 . 1 3 . . . 146 Y CA . 16812 1 308 . 1 1 37 37 TYR CB C 13 39.918 0.000 . 1 1 . . . 146 Y CB . 16812 1 309 . 1 1 37 37 TYR CD1 C 13 132.929 0.026 . 3 10 . . . 146 Y CD1 . 16812 1 310 . 1 1 37 37 TYR CE1 C 13 116.660 0.000 . 3 1 . . . 146 Y CE1 . 16812 1 311 . 1 1 37 37 TYR N N 15 112.768 0.034 . 1 19 . . . 146 Y N . 16812 1 312 . 1 1 38 38 ASN H H 1 8.603 0.007 . 1 21 . . . 147 N HN . 16812 1 313 . 1 1 38 38 ASN HA H 1 4.512 0.006 . 1 17 . . . 147 N HA . 16812 1 314 . 1 1 38 38 ASN HB2 H 1 3.134 0.005 . 2 19 . . . 147 N HB2 . 16812 1 315 . 1 1 38 38 ASN HB3 H 1 2.713 0.004 . 2 20 . . . 147 N HB3 . 16812 1 316 . 1 1 38 38 ASN CA C 13 54.308 0.140 . 1 6 . . . 147 N CA . 16812 1 317 . 1 1 38 38 ASN CB C 13 37.068 0.117 . 1 20 . . . 147 N CB . 16812 1 318 . 1 1 38 38 ASN N N 15 118.578 0.043 . 1 15 . . . 147 N N . 16812 1 319 . 1 1 39 39 LYS H H 1 7.202 0.002 . 1 27 . . . 148 K HN . 16812 1 320 . 1 1 39 39 LYS HA H 1 4.618 0.005 . 1 21 . . . 148 K HA . 16812 1 321 . 1 1 39 39 LYS HB2 H 1 1.947 0.009 . 2 16 . . . 148 K HB2 . 16812 1 322 . 1 1 39 39 LYS HB3 H 1 1.754 0.006 . 2 15 . . . 148 K HB3 . 16812 1 323 . 1 1 39 39 LYS HG2 H 1 1.391 0.005 . 2 7 . . . 148 K QG . 16812 1 324 . 1 1 39 39 LYS HG3 H 1 1.391 0.005 . 2 7 . . . 148 K QG . 16812 1 325 . 1 1 39 39 LYS CA C 13 54.302 0.053 . 1 7 . . . 148 K CA . 16812 1 326 . 1 1 39 39 LYS CB C 13 35.675 0.036 . 1 16 . . . 148 K CB . 16812 1 327 . 1 1 39 39 LYS CG C 13 23.781 0.000 . 1 1 . . . 148 K CG . 16812 1 328 . 1 1 39 39 LYS N N 15 113.041 0.045 . 1 21 . . . 148 K N . 16812 1 329 . 1 1 40 40 THR H H 1 8.028 0.005 . 1 23 . . . 149 T HN . 16812 1 330 . 1 1 40 40 THR HA H 1 4.049 0.004 . 1 16 . . . 149 T HA . 16812 1 331 . 1 1 40 40 THR HB H 1 3.843 0.007 . 1 23 . . . 149 T HB . 16812 1 332 . 1 1 40 40 THR HG21 H 1 1.200 0.005 . 2 12 . . . 149 T QG2 . 16812 1 333 . 1 1 40 40 THR HG22 H 1 1.200 0.005 . 2 12 . . . 149 T QG2 . 16812 1 334 . 1 1 40 40 THR HG23 H 1 1.200 0.005 . 2 12 . . . 149 T QG2 . 16812 1 335 . 1 1 40 40 THR CA C 13 62.594 0.095 . 1 7 . . . 149 T CA . 16812 1 336 . 1 1 40 40 THR CB C 13 69.582 0.057 . 1 12 . . . 149 T CB . 16812 1 337 . 1 1 40 40 THR CG2 C 13 22.441 0.007 . 1 3 . . . 149 T CG2 . 16812 1 338 . 1 1 40 40 THR N N 15 114.214 0.073 . 1 18 . . . 149 T N . 16812 1 339 . 1 1 41 41 ARG H H 1 8.971 0.002 . 1 17 . . . 150 R HN . 16812 1 340 . 1 1 41 41 ARG N N 15 129.158 0.052 . 1 11 . . . 150 R N . 16812 1 341 . 1 1 42 42 PRO HA H 1 4.517 0.006 . 1 14 . . . 151 P HA . 16812 1 342 . 1 1 42 42 PRO HB2 H 1 2.307 0.010 . 2 5 . . . 151 P HB2 . 16812 1 343 . 1 1 42 42 PRO HB3 H 1 2.161 0.007 . 2 4 . . . 151 P HB3 . 16812 1 344 . 1 1 42 42 PRO CA C 13 62.214 0.134 . 1 8 . . . 151 P CA . 16812 1 345 . 1 1 42 42 PRO CB C 13 32.821 0.000 . 1 1 . . . 151 P CB . 16812 1 346 . 1 1 43 43 VAL H H 1 8.662 0.004 . 1 25 . . . 152 V HN . 16812 1 347 . 1 1 43 43 VAL HA H 1 3.639 0.008 . 1 35 . . . 152 V HA . 16812 1 348 . 1 1 43 43 VAL HB H 1 2.126 0.006 . 1 15 . . . 152 V HB . 16812 1 349 . 1 1 43 43 VAL HG11 H 1 1.072 0.012 . 2 13 . . . 152 V QG1 . 16812 1 350 . 1 1 43 43 VAL HG12 H 1 1.072 0.012 . 2 13 . . . 152 V QG1 . 16812 1 351 . 1 1 43 43 VAL HG13 H 1 1.072 0.012 . 2 13 . . . 152 V QG1 . 16812 1 352 . 1 1 43 43 VAL HG21 H 1 0.996 0.009 . 2 10 . . . 152 V QG2 . 16812 1 353 . 1 1 43 43 VAL HG22 H 1 0.996 0.009 . 2 10 . . . 152 V QG2 . 16812 1 354 . 1 1 43 43 VAL HG23 H 1 0.996 0.009 . 2 10 . . . 152 V QG2 . 16812 1 355 . 1 1 43 43 VAL CA C 13 65.386 0.104 . 1 14 . . . 152 V CA . 16812 1 356 . 1 1 43 43 VAL CB C 13 31.634 0.042 . 1 4 . . . 152 V CB . 16812 1 357 . 1 1 43 43 VAL CG1 C 13 21.643 0.113 . 2 5 . . . 152 V CG1 . 16812 1 358 . 1 1 43 43 VAL CG2 C 13 20.535 0.076 . 2 3 . . . 152 V CG2 . 16812 1 359 . 1 1 43 43 VAL N N 15 121.389 0.041 . 1 17 . . . 152 V N . 16812 1 360 . 1 1 44 44 THR H H 1 7.520 0.002 . 1 20 . . . 153 T HN . 16812 1 361 . 1 1 44 44 THR HA H 1 4.068 0.005 . 1 23 . . . 153 T HA . 16812 1 362 . 1 1 44 44 THR HB H 1 4.222 0.008 . 1 21 . . . 153 T HB . 16812 1 363 . 1 1 44 44 THR HG21 H 1 1.336 0.010 . 2 13 . . . 153 T QG2 . 16812 1 364 . 1 1 44 44 THR HG22 H 1 1.336 0.010 . 2 13 . . . 153 T QG2 . 16812 1 365 . 1 1 44 44 THR HG23 H 1 1.336 0.010 . 2 13 . . . 153 T QG2 . 16812 1 366 . 1 1 44 44 THR CA C 13 64.041 0.148 . 1 9 . . . 153 T CA . 16812 1 367 . 1 1 44 44 THR CB C 13 67.593 0.140 . 1 13 . . . 153 T CB . 16812 1 368 . 1 1 44 44 THR CG2 C 13 22.538 0.023 . 1 3 . . . 153 T CG2 . 16812 1 369 . 1 1 44 44 THR N N 15 109.285 0.050 . 1 16 . . . 153 T N . 16812 1 370 . 1 1 45 45 ALA H H 1 6.948 0.006 . 1 27 . . . 154 A HN . 16812 1 371 . 1 1 45 45 ALA HA H 1 4.258 0.005 . 1 12 . . . 154 A HA . 16812 1 372 . 1 1 45 45 ALA HB1 H 1 1.456 0.008 . 2 11 . . . 154 A QB . 16812 1 373 . 1 1 45 45 ALA HB2 H 1 1.456 0.008 . 2 11 . . . 154 A QB . 16812 1 374 . 1 1 45 45 ALA HB3 H 1 1.456 0.008 . 2 11 . . . 154 A QB . 16812 1 375 . 1 1 45 45 ALA CA C 13 54.934 0.054 . 1 2 . . . 154 A CA . 16812 1 376 . 1 1 45 45 ALA CB C 13 17.369 0.095 . 1 7 . . . 154 A CB . 16812 1 377 . 1 1 45 45 ALA N N 15 124.951 0.027 . 1 22 . . . 154 A N . 16812 1 378 . 1 1 46 46 VAL H H 1 7.640 0.004 . 1 23 . . . 155 V HN . 16812 1 379 . 1 1 46 46 VAL HA H 1 3.379 0.006 . 1 35 . . . 155 V HA . 16812 1 380 . 1 1 46 46 VAL HB H 1 2.233 0.013 . 1 20 . . . 155 V HB . 16812 1 381 . 1 1 46 46 VAL HG11 H 1 1.043 0.007 . 2 21 . . . 155 V QG1 . 16812 1 382 . 1 1 46 46 VAL HG12 H 1 1.043 0.007 . 2 21 . . . 155 V QG1 . 16812 1 383 . 1 1 46 46 VAL HG13 H 1 1.043 0.007 . 2 21 . . . 155 V QG1 . 16812 1 384 . 1 1 46 46 VAL HG21 H 1 0.809 0.005 . 2 26 . . . 155 V QG2 . 16812 1 385 . 1 1 46 46 VAL HG22 H 1 0.809 0.005 . 2 26 . . . 155 V QG2 . 16812 1 386 . 1 1 46 46 VAL HG23 H 1 0.809 0.005 . 2 26 . . . 155 V QG2 . 16812 1 387 . 1 1 46 46 VAL CA C 13 66.933 0.100 . 1 16 . . . 155 V CA . 16812 1 388 . 1 1 46 46 VAL CB C 13 31.557 0.096 . 1 7 . . . 155 V CB . 16812 1 389 . 1 1 46 46 VAL CG1 C 13 21.328 0.053 . 2 4 . . . 155 V CG1 . 16812 1 390 . 1 1 46 46 VAL CG2 C 13 21.235 0.039 . 2 11 . . . 155 V CG2 . 16812 1 391 . 1 1 46 46 VAL N N 15 121.567 0.035 . 1 17 . . . 155 V N . 16812 1 392 . 1 1 47 47 ASN H H 1 8.755 0.005 . 1 29 . . . 156 N HN . 16812 1 393 . 1 1 47 47 ASN HA H 1 4.564 0.009 . 1 14 . . . 156 N HA . 16812 1 394 . 1 1 47 47 ASN HB2 H 1 2.880 0.001 . 2 2 . . . 156 N HB2 . 16812 1 395 . 1 1 47 47 ASN HB3 H 1 2.828 0.001 . 2 5 . . . 156 N HB3 . 16812 1 396 . 1 1 47 47 ASN CA C 13 56.058 0.177 . 1 6 . . . 156 N CA . 16812 1 397 . 1 1 47 47 ASN CB C 13 37.773 0.038 . 1 5 . . . 156 N CB . 16812 1 398 . 1 1 47 47 ASN N N 15 118.550 0.045 . 1 18 . . . 156 N N . 16812 1 399 . 1 1 48 48 LYS H H 1 7.822 0.003 . 1 18 . . . 157 K HN . 16812 1 400 . 1 1 48 48 LYS HA H 1 4.036 0.012 . 1 6 . . . 157 K HA . 16812 1 401 . 1 1 48 48 LYS HB2 H 1 1.867 0.008 . 2 4 . . . 157 K QB . 16812 1 402 . 1 1 48 48 LYS HB3 H 1 1.867 0.008 . 2 4 . . . 157 K QB . 16812 1 403 . 1 1 48 48 LYS CA C 13 60.049 0.038 . 1 3 . . . 157 K CA . 16812 1 404 . 1 1 48 48 LYS N N 15 120.410 0.042 . 1 13 . . . 157 K N . 16812 1 405 . 1 1 49 49 TYR H H 1 8.116 0.004 . 1 15 . . . 158 Y HN . 16812 1 406 . 1 1 49 49 TYR HA H 1 4.062 0.004 . 1 3 . . . 158 Y HA . 16812 1 407 . 1 1 49 49 TYR CA C 13 61.359 0.000 . 1 1 . . . 158 Y CA . 16812 1 408 . 1 1 49 49 TYR CB C 13 38.472 0.000 . 1 1 . . . 158 Y CB . 16812 1 409 . 1 1 49 49 TYR N N 15 121.547 0.062 . 1 12 . . . 158 Y N . 16812 1 410 . 1 1 50 50 GLN H H 1 8.368 0.005 . 1 13 . . . 159 Q HN . 16812 1 411 . 1 1 50 50 GLN HA H 1 4.100 0.009 . 1 5 . . . 159 Q HA . 16812 1 412 . 1 1 50 50 GLN HB2 H 1 2.326 0.000 . 2 1 . . . 159 Q HB2 . 16812 1 413 . 1 1 50 50 GLN HB3 H 1 2.237 0.006 . 2 2 . . . 159 Q HB3 . 16812 1 414 . 1 1 50 50 GLN CA C 13 58.309 0.048 . 1 2 . . . 159 Q CA . 16812 1 415 . 1 1 50 50 GLN CB C 13 28.486 0.038 . 1 4 . . . 159 Q CB . 16812 1 416 . 1 1 50 50 GLN N N 15 118.177 0.056 . 1 9 . . . 159 Q N . 16812 1 417 . 1 1 51 51 LYS H H 1 7.799 0.014 . 1 14 . . . 160 K HN . 16812 1 418 . 1 1 51 51 LYS HA H 1 4.054 0.006 . 1 6 . . . 160 K HA . 16812 1 419 . 1 1 51 51 LYS HB2 H 1 2.282 0.000 . 2 1 . . . 160 K HB2 . 16812 1 420 . 1 1 51 51 LYS HB3 H 1 1.941 0.003 . 2 5 . . . 160 K HB3 . 16812 1 421 . 1 1 51 51 LYS CA C 13 59.058 0.117 . 1 2 . . . 160 K CA . 16812 1 422 . 1 1 51 51 LYS N N 15 118.481 0.081 . 1 11 . . . 160 K N . 16812 1 423 . 1 1 52 52 ARG H H 1 7.697 0.010 . 1 8 . . . 161 R HN . 16812 1 424 . 1 1 52 52 ARG HA H 1 4.139 0.014 . 1 5 . . . 161 R HA . 16812 1 425 . 1 1 52 52 ARG HB2 H 1 1.859 0.009 . 2 2 . . . 161 R QB . 16812 1 426 . 1 1 52 52 ARG HB3 H 1 1.859 0.009 . 2 2 . . . 161 R QB . 16812 1 427 . 1 1 52 52 ARG CA C 13 59.029 0.209 . 1 2 . . . 161 R CA . 16812 1 428 . 1 1 52 52 ARG CB C 13 30.152 0.000 . 1 1 . . . 161 R CB . 16812 1 429 . 1 1 52 52 ARG N N 15 118.308 0.172 . 1 7 . . . 161 R N . 16812 1 430 . 1 1 53 53 LYS H H 1 7.677 0.011 . 1 10 . . . 162 K HN . 16812 1 431 . 1 1 53 53 LYS HA H 1 4.106 0.006 . 1 6 . . . 162 K HA . 16812 1 432 . 1 1 53 53 LYS HB2 H 1 1.807 0.015 . 2 5 . . . 162 K QB . 16812 1 433 . 1 1 53 53 LYS HB3 H 1 1.807 0.015 . 2 5 . . . 162 K QB . 16812 1 434 . 1 1 53 53 LYS CA C 13 57.173 0.131 . 1 2 . . . 162 K CA . 16812 1 435 . 1 1 53 53 LYS CB C 13 31.902 0.074 . 1 3 . . . 162 K CB . 16812 1 436 . 1 1 53 53 LYS N N 15 118.852 0.081 . 1 10 . . . 162 K N . 16812 1 437 . 1 1 54 54 LEU H H 1 7.734 0.018 . 1 5 . . . 163 L HN . 16812 1 438 . 1 1 54 54 LEU HA H 1 4.278 0.005 . 1 8 . . . 163 L HA . 16812 1 439 . 1 1 54 54 LEU HB2 H 1 1.759 0.008 . 2 12 . . . 163 L HB2 . 16812 1 440 . 1 1 54 54 LEU HB3 H 1 1.630 0.005 . 2 11 . . . 163 L HB3 . 16812 1 441 . 1 1 54 54 LEU HD11 H 1 0.940 0.002 . 2 3 . . . 163 L QD1 . 16812 1 442 . 1 1 54 54 LEU HD12 H 1 0.940 0.002 . 2 3 . . . 163 L QD1 . 16812 1 443 . 1 1 54 54 LEU HD13 H 1 0.940 0.002 . 2 3 . . . 163 L QD1 . 16812 1 444 . 1 1 54 54 LEU HD21 H 1 0.883 0.001 . 2 2 . . . 163 L QD2 . 16812 1 445 . 1 1 54 54 LEU HD22 H 1 0.883 0.001 . 2 2 . . . 163 L QD2 . 16812 1 446 . 1 1 54 54 LEU HD23 H 1 0.883 0.001 . 2 2 . . . 163 L QD2 . 16812 1 447 . 1 1 54 54 LEU CA C 13 56.044 0.022 . 1 2 . . . 163 L CA . 16812 1 448 . 1 1 54 54 LEU CB C 13 42.058 0.076 . 1 18 . . . 163 L CB . 16812 1 449 . 1 1 54 54 LEU N N 15 120.229 0.053 . 1 5 . . . 163 L N . 16812 1 450 . 1 1 55 55 LYS H H 1 7.806 0.003 . 1 11 . . . 164 K HN . 16812 1 451 . 1 1 55 55 LYS HA H 1 4.262 0.012 . 1 8 . . . 164 K HA . 16812 1 452 . 1 1 55 55 LYS HB2 H 1 1.868 0.008 . 2 4 . . . 164 K QB . 16812 1 453 . 1 1 55 55 LYS HB3 H 1 1.868 0.008 . 2 4 . . . 164 K QB . 16812 1 454 . 1 1 55 55 LYS CA C 13 57.218 0.150 . 1 2 . . . 164 K CA . 16812 1 455 . 1 1 55 55 LYS CB C 13 32.492 0.046 . 1 2 . . . 164 K CB . 16812 1 456 . 1 1 55 55 LYS N N 15 120.968 0.073 . 1 10 . . . 164 K N . 16812 1 457 . 1 1 56 56 VAL H H 1 7.879 0.010 . 1 10 . . . 165 V HN . 16812 1 458 . 1 1 56 56 VAL HA H 1 4.097 0.007 . 1 4 . . . 165 V HA . 16812 1 459 . 1 1 56 56 VAL HB H 1 1.738 0.000 . 1 1 . . . 165 V HB . 16812 1 460 . 1 1 56 56 VAL CA C 13 62.817 0.243 . 1 2 . . . 165 V CA . 16812 1 461 . 1 1 56 56 VAL CB C 13 32.403 0.000 . 1 1 . . . 165 V CB . 16812 1 462 . 1 1 56 56 VAL N N 15 119.961 0.071 . 1 9 . . . 165 V N . 16812 1 463 . 1 1 57 57 GLN H H 1 8.206 0.007 . 1 6 . . . 166 Q HN . 16812 1 464 . 1 1 57 57 GLN HA H 1 4.343 0.023 . 1 3 . . . 166 Q HA . 16812 1 465 . 1 1 57 57 GLN CA C 13 56.431 0.161 . 1 2 . . . 166 Q CA . 16812 1 466 . 1 1 57 57 GLN CB C 13 29.392 0.000 . 1 1 . . . 166 Q CB . 16812 1 467 . 1 1 57 57 GLN N N 15 122.736 0.218 . 1 6 . . . 166 Q N . 16812 1 468 . 1 1 58 58 GLU H H 1 8.392 0.007 . 1 4 . . . 167 E HN . 16812 1 469 . 1 1 58 58 GLU CA C 13 56.861 0.000 . 1 1 . . . 167 E CA . 16812 1 470 . 1 1 58 58 GLU CB C 13 30.282 0.000 . 1 1 . . . 167 E CB . 16812 1 471 . 1 1 58 58 GLU N N 15 122.311 0.140 . 1 4 . . . 167 E N . 16812 1 472 . 1 1 59 59 THR H H 1 8.198 0.005 . 1 3 . . . 168 T HN . 16812 1 473 . 1 1 59 59 THR HA H 1 4.389 0.004 . 1 2 . . . 168 T HA . 16812 1 474 . 1 1 59 59 THR HB H 1 4.286 0.000 . 1 1 . . . 168 T HB . 16812 1 475 . 1 1 59 59 THR CA C 13 61.959 0.033 . 1 2 . . . 168 T CA . 16812 1 476 . 1 1 59 59 THR CB C 13 69.716 0.000 . 1 1 . . . 168 T CB . 16812 1 477 . 1 1 59 59 THR N N 15 114.837 0.040 . 1 3 . . . 168 T N . 16812 1 478 . 1 1 60 60 ASN H H 1 8.476 0.004 . 1 5 . . . 169 N HN . 16812 1 479 . 1 1 60 60 ASN CA C 13 53.471 0.000 . 1 1 . . . 169 N CA . 16812 1 480 . 1 1 60 60 ASN CB C 13 38.965 0.000 . 1 1 . . . 169 N CB . 16812 1 481 . 1 1 60 60 ASN N N 15 121.388 0.111 . 1 5 . . . 169 N N . 16812 1 482 . 1 1 61 61 GLY H H 1 8.387 0.004 . 1 7 . . . 170 G HN . 16812 1 483 . 1 1 61 61 GLY HA2 H 1 3.994 0.014 . 2 3 . . . 170 G QA . 16812 1 484 . 1 1 61 61 GLY HA3 H 1 3.994 0.014 . 2 3 . . . 170 G QA . 16812 1 485 . 1 1 61 61 GLY CA C 13 45.489 0.000 . 1 1 . . . 170 G CA . 16812 1 486 . 1 1 61 61 GLY N N 15 109.698 0.069 . 1 6 . . . 170 G N . 16812 1 487 . 1 1 62 62 VAL H H 1 7.991 0.005 . 1 4 . . . 171 V HN . 16812 1 488 . 1 1 62 62 VAL HA H 1 4.181 0.018 . 1 6 . . . 171 V HA . 16812 1 489 . 1 1 62 62 VAL HB H 1 2.133 0.000 . 1 2 . . . 171 V HB . 16812 1 490 . 1 1 62 62 VAL CA C 13 62.105 0.079 . 1 5 . . . 171 V CA . 16812 1 491 . 1 1 62 62 VAL CB C 13 32.790 0.000 . 1 1 . . . 171 V CB . 16812 1 492 . 1 1 62 62 VAL N N 15 119.018 0.082 . 1 4 . . . 171 V N . 16812 1 493 . 1 1 63 63 ASP H H 1 8.415 0.017 . 1 6 . . . 172 D HN . 16812 1 494 . 1 1 63 63 ASP HA H 1 4.614 0.008 . 1 3 . . . 172 D HA . 16812 1 495 . 1 1 63 63 ASP HB2 H 1 2.585 0.005 . 2 2 . . . 172 D QB . 16812 1 496 . 1 1 63 63 ASP HB3 H 1 2.585 0.005 . 2 2 . . . 172 D QB . 16812 1 497 . 1 1 63 63 ASP CA C 13 54.347 0.003 . 1 2 . . . 172 D CA . 16812 1 498 . 1 1 63 63 ASP CB C 13 41.249 0.038 . 1 2 . . . 172 D CB . 16812 1 499 . 1 1 63 63 ASP N N 15 123.613 0.073 . 1 5 . . . 172 D N . 16812 1 500 . 1 1 64 64 SER H H 1 8.027 0.008 . 1 8 . . . 173 S HN . 16812 1 501 . 1 1 64 64 SER HA H 1 4.387 0.006 . 1 3 . . . 173 S HA . 16812 1 502 . 1 1 64 64 SER HB2 H 1 3.756 0.009 . 2 2 . . . 173 S QB . 16812 1 503 . 1 1 64 64 SER HB3 H 1 3.756 0.009 . 2 2 . . . 173 S QB . 16812 1 504 . 1 1 64 64 SER CA C 13 58.002 0.054 . 1 2 . . . 173 S CA . 16812 1 505 . 1 1 64 64 SER CB C 13 63.934 0.062 . 1 2 . . . 173 S CB . 16812 1 506 . 1 1 64 64 SER N N 15 116.025 0.037 . 1 7 . . . 173 S N . 16812 1 507 . 1 1 65 65 PHE H H 1 7.766 0.006 . 1 8 . . . 174 F HN . 16812 1 508 . 1 1 65 65 PHE HA H 1 4.463 0.000 . 1 1 . . . 174 F HA . 16812 1 509 . 1 1 65 65 PHE N N 15 126.969 0.040 . 1 7 . . . 174 F N . 16812 1 stop_ save_