data_5593 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5593 _Entry.Title ; Backbone resonance assignments for the rat GMEB-2 SAND domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-11-19 _Entry.Accession_date 2002-11-19 _Entry.Last_release_date 2002-11-19 _Entry.Original_release_date 2002-11-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Matthew Bottomley . J. . . 5593 2 Michael Sattler . . . . 5593 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5593 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 195 5593 '15N chemical shifts' 99 5593 '1H chemical shifts' 99 5593 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 . . 2019-10-30 2002-11-19 update BMRB 'complete entry, etc.' 5593 1 . . 2003-03-18 2002-11-19 original author 'original release' 5593 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5593 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 13C and 15N backbone resonance assignments of the SAND domains from glucocorticoid modulatory element binding proteins-1 and -2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 25 _Citation.Journal_issue 3 _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 259 _Citation.Page_last 260 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Matthew Bottomley . J. . . 5593 1 2 Michael Sattler . . . . 5593 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID GMEB1 5593 1 'KDWK motif' 5593 1 'SAND domain' 5593 1 'glucocorticoid response' 5593 1 'transcriptional regulation' 5593 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_rGMEB-2_SAND _Assembly.Sf_category assembly _Assembly.Sf_framecode system_rGMEB-2_SAND _Assembly.Entry_ID 5593 _Assembly.ID 1 _Assembly.Name 'rat GMEB-2 extended SAND domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'other bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5593 1 stop_ 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 'Rat GMEB-2 extended SAND domain' 1 $rGMEB-2_SAND . . . native . . . . . 5593 1 2 'ZINC (II) ION' 2 $ZN . . . native . . . . . 5593 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_asym_ID_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_asym_ID_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 . 1 CYS 32 32 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 5593 1 2 coordination single . 1 . 1 CYS 93 93 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 5593 1 3 coordination single . 1 . 1 CYS 97 97 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 5593 1 4 coordination single . 1 . 1 HIS 89 89 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 5593 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'rGMEB-2 SAND' abbreviation 5593 1 'rat GMEB-2 extended SAND domain' system 5593 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DNA-binding domain' 5593 1 'full-length protein activates parvovirus nickase NS1 protein' 5593 1 'zinc-binding domain' 5593 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rGMEB-2_SAND _Entity.Sf_category entity _Entity.Sf_framecode rGMEB-2_SAND _Entity.Entry_ID 5593 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SAND domain from rat GMEB-2 protein' _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 ; GAMEGENLEAEIVYPITCGD SRANLIWRKFVCPGINVKCV QYDEHVISPKEFVHLAGKST LKDWKRAIRMNGIMLRKIMD SGELDFYQHDKVCSNTCRST K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 101 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11536 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; There is a tripeptide N-terminal tag (GAM) followed by 98 residues of the rat GMEB-2 protein, residues Glu 81 to Lys 178. Theoretical pI=8.33. The protein sequence given should be numbered according to its occurrence in the wild-type protein. Thus the first residue (G) should be numbered 78, and the last residue (K) 178. Nevertheless, it should be noted that the first three residues (GAM) are derived from an N-terminal tag. The protein studied was produced from the rat GMEB2 gene, cloned from a rat cDNA library. The corresponding GenBank code is AF059273. The protein numbering, spanning rat GMEB2 residues E81-K178) is according to the wild-type rat protein. Note, however, that for this GMEB2 construct, the corresponding region in the HUMAN GMEB2 protein has an identical amino acid sequence. The human GMEB protein is under GenBank code NM_012384, and the SAND domain therein spans residues E82-K179. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SAND domain from rat GMEB-2 protein' common 5593 1 'rGMEB-2 SAND' abbreviation 5593 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 78 GLY . 5593 1 2 79 ALA . 5593 1 3 80 MET . 5593 1 4 81 GLU . 5593 1 5 82 GLY . 5593 1 6 83 GLU . 5593 1 7 84 ASN . 5593 1 8 85 LEU . 5593 1 9 86 GLU . 5593 1 10 87 ALA . 5593 1 11 88 GLU . 5593 1 12 89 ILE . 5593 1 13 90 VAL . 5593 1 14 91 TYR . 5593 1 15 92 PRO . 5593 1 16 93 ILE . 5593 1 17 94 THR . 5593 1 18 95 CYS . 5593 1 19 96 GLY . 5593 1 20 97 ASP . 5593 1 21 98 SER . 5593 1 22 99 ARG . 5593 1 23 100 ALA . 5593 1 24 101 ASN . 5593 1 25 102 LEU . 5593 1 26 103 ILE . 5593 1 27 104 TRP . 5593 1 28 105 ARG . 5593 1 29 106 LYS . 5593 1 30 107 PHE . 5593 1 31 108 VAL . 5593 1 32 109 CYS . 5593 1 33 110 PRO . 5593 1 34 111 GLY . 5593 1 35 112 ILE . 5593 1 36 113 ASN . 5593 1 37 114 VAL . 5593 1 38 115 LYS . 5593 1 39 116 CYS . 5593 1 40 117 VAL . 5593 1 41 118 GLN . 5593 1 42 119 TYR . 5593 1 43 120 ASP . 5593 1 44 121 GLU . 5593 1 45 122 HIS . 5593 1 46 123 VAL . 5593 1 47 124 ILE . 5593 1 48 125 SER . 5593 1 49 126 PRO . 5593 1 50 127 LYS . 5593 1 51 128 GLU . 5593 1 52 129 PHE . 5593 1 53 130 VAL . 5593 1 54 131 HIS . 5593 1 55 132 LEU . 5593 1 56 133 ALA . 5593 1 57 134 GLY . 5593 1 58 135 LYS . 5593 1 59 136 SER . 5593 1 60 137 THR . 5593 1 61 138 LEU . 5593 1 62 139 LYS . 5593 1 63 140 ASP . 5593 1 64 141 TRP . 5593 1 65 142 LYS . 5593 1 66 143 ARG . 5593 1 67 144 ALA . 5593 1 68 145 ILE . 5593 1 69 146 ARG . 5593 1 70 147 MET . 5593 1 71 148 ASN . 5593 1 72 149 GLY . 5593 1 73 150 ILE . 5593 1 74 151 MET . 5593 1 75 152 LEU . 5593 1 76 153 ARG . 5593 1 77 154 LYS . 5593 1 78 155 ILE . 5593 1 79 156 MET . 5593 1 80 157 ASP . 5593 1 81 158 SER . 5593 1 82 159 GLY . 5593 1 83 160 GLU . 5593 1 84 161 LEU . 5593 1 85 162 ASP . 5593 1 86 163 PHE . 5593 1 87 164 TYR . 5593 1 88 165 GLN . 5593 1 89 166 HIS . 5593 1 90 167 ASP . 5593 1 91 168 LYS . 5593 1 92 169 VAL . 5593 1 93 170 CYS . 5593 1 94 171 SER . 5593 1 95 172 ASN . 5593 1 96 173 THR . 5593 1 97 174 CYS . 5593 1 98 175 ARG . 5593 1 99 176 SER . 5593 1 100 177 THR . 5593 1 101 178 LYS . 5593 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 5593 1 . ALA 2 2 5593 1 . MET 3 3 5593 1 . GLU 4 4 5593 1 . GLY 5 5 5593 1 . GLU 6 6 5593 1 . ASN 7 7 5593 1 . LEU 8 8 5593 1 . GLU 9 9 5593 1 . ALA 10 10 5593 1 . GLU 11 11 5593 1 . ILE 12 12 5593 1 . VAL 13 13 5593 1 . TYR 14 14 5593 1 . PRO 15 15 5593 1 . ILE 16 16 5593 1 . THR 17 17 5593 1 . CYS 18 18 5593 1 . GLY 19 19 5593 1 . ASP 20 20 5593 1 . SER 21 21 5593 1 . ARG 22 22 5593 1 . ALA 23 23 5593 1 . ASN 24 24 5593 1 . LEU 25 25 5593 1 . ILE 26 26 5593 1 . TRP 27 27 5593 1 . ARG 28 28 5593 1 . LYS 29 29 5593 1 . PHE 30 30 5593 1 . VAL 31 31 5593 1 . CYS 32 32 5593 1 . PRO 33 33 5593 1 . GLY 34 34 5593 1 . ILE 35 35 5593 1 . ASN 36 36 5593 1 . VAL 37 37 5593 1 . LYS 38 38 5593 1 . CYS 39 39 5593 1 . VAL 40 40 5593 1 . GLN 41 41 5593 1 . TYR 42 42 5593 1 . ASP 43 43 5593 1 . GLU 44 44 5593 1 . HIS 45 45 5593 1 . VAL 46 46 5593 1 . ILE 47 47 5593 1 . SER 48 48 5593 1 . PRO 49 49 5593 1 . LYS 50 50 5593 1 . GLU 51 51 5593 1 . PHE 52 52 5593 1 . VAL 53 53 5593 1 . HIS 54 54 5593 1 . LEU 55 55 5593 1 . ALA 56 56 5593 1 . GLY 57 57 5593 1 . LYS 58 58 5593 1 . SER 59 59 5593 1 . THR 60 60 5593 1 . LEU 61 61 5593 1 . LYS 62 62 5593 1 . ASP 63 63 5593 1 . TRP 64 64 5593 1 . LYS 65 65 5593 1 . ARG 66 66 5593 1 . ALA 67 67 5593 1 . ILE 68 68 5593 1 . ARG 69 69 5593 1 . MET 70 70 5593 1 . ASN 71 71 5593 1 . GLY 72 72 5593 1 . ILE 73 73 5593 1 . MET 74 74 5593 1 . LEU 75 75 5593 1 . ARG 76 76 5593 1 . LYS 77 77 5593 1 . ILE 78 78 5593 1 . MET 79 79 5593 1 . ASP 80 80 5593 1 . SER 81 81 5593 1 . GLY 82 82 5593 1 . GLU 83 83 5593 1 . LEU 84 84 5593 1 . ASP 85 85 5593 1 . PHE 86 86 5593 1 . TYR 87 87 5593 1 . GLN 88 88 5593 1 . HIS 89 89 5593 1 . ASP 90 90 5593 1 . LYS 91 91 5593 1 . VAL 92 92 5593 1 . CYS 93 93 5593 1 . SER 94 94 5593 1 . ASN 95 95 5593 1 . THR 96 96 5593 1 . CYS 97 97 5593 1 . ARG 98 98 5593 1 . SER 99 99 5593 1 . THR 100 100 5593 1 . LYS 101 101 5593 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5593 _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 . _Entity.Thiol_state . _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 . 5593 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 5593 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $rGMEB-2_SAND . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 5593 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 5593 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $rGMEB-2_SAND . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 DE3 . plasmid . . 'Modified pET-24d' . . ; Protein was expressed from an in-house modified pET-24d vector (originally supplied by NOVAGEN) in E. coli induced with IPTG at 23 degrees C for 16 hours. ; 5593 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 5593 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _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.Atom_nomenclature_source . _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 . _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 Thu Jun 2 09:48:05 2011 ; _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 5593 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 5593 ZN [Zn++] SMILES CACTVS 3.341 5593 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5593 ZN [Zn+2] SMILES ACDLabs 10.04 5593 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5593 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5593 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 5593 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5593 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 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5593 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5593 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'SAND domain from rat GMEB-2 protein' '[U-98% 15N]' . . 1 $rGMEB-2_SAND . . 1.0 0.8 1.2 mM . . . . 5593 1 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5593 1 3 NaCl . . . . . . . 0.2 . . M . . . . 5593 1 4 DTT . . . . . . . 3 . . mM . . . . 5593 1 5 H2O . . . . . . . 90 . . % . . . . 5593 1 6 D2O . . . . . . . 10 . . % . . . . 5593 1 stop_ save_ save_Sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Sample_2 _Sample.Entry_ID 5593 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'SAND domain from rat GMEB-2 protein' '[U-98% 13C; U-98% 15N]' . . 1 $rGMEB-2_SAND . . 1.0 0.8 1.2 mM . . . . 5593 2 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5593 2 3 NaCl . . . . . . . 0.2 . . M . . . . 5593 2 4 DTT . . . . . . . 3 . . mM . . . . 5593 2 5 H2O . . . . . . . 90 . . % . . . . 5593 2 6 D2O . . . . . . . 10 . . % . . . . 5593 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5593 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details ; Samples were also stored under either nitrogen or argon gas in order to limit oxidation of the numerous Cys residues (important in zinc-binding). ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.22 0.02 M 5593 1 pH 6.4 0.2 pH 5593 1 temperature 300 1.0 K 5593 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 5593 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 5593 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5593 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 500 . . . 5593 1 2 spectrometer_2 Bruker DRX . 600 . . . 5593 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 5593 _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' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5593 1 2 '3D HNCA' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5593 1 3 '3D CBCANH' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5593 1 4 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5593 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5593 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 external . . . . 5593 1 H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.0 internal . . . . 5593 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 external . . . . 5593 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_CSR_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CSR_1 _Assigned_chem_shift_list.Entry_ID 5593 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 ; The first three N-terminal residues, GAM, were not derived from GMEB2 but from the linker resulting from cleavage of the N-terminal Histag. The backbone NH/N HSQC cross-peak signal for some the N-terminal G residue was not observed in the NMR spectra. ; _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' . . . 5593 1 2 '3D HNCA' . . . 5593 1 3 '3D CBCANH' . . . 5593 1 4 '3D CBCA(CO)NH' . . . 5593 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 41.24 0.12 . 1 . . . . . 78 . . . 5593 1 2 . 1 1 2 2 ALA H H 1 8.689 0.02 . 1 . . . . . 79 . . . 5593 1 3 . 1 1 2 2 ALA N N 15 123.87 0.05 . 1 . . . . . 79 . . . 5593 1 4 . 1 1 2 2 ALA CA C 13 50.56 0.12 . 1 . . . . . 79 . . . 5593 1 5 . 1 1 2 2 ALA CB C 13 17.02 0.12 . 1 . . . . . 79 . . . 5593 1 6 . 1 1 3 3 MET H H 1 8.595 0.02 . 1 . . . . . 80 . . . 5593 1 7 . 1 1 3 3 MET N N 15 119.488 0.05 . 1 . . . . . 80 . . . 5593 1 8 . 1 1 3 3 MET CA C 13 53.67 0.12 . 1 . . . . . 80 . . . 5593 1 9 . 1 1 3 3 MET CB C 13 30.67 0.12 . 1 . . . . . 80 . . . 5593 1 10 . 1 1 4 4 GLU H H 1 8.476 0.02 . 1 . . . . . 81 . . . 5593 1 11 . 1 1 4 4 GLU N N 15 122.126 0.05 . 1 . . . . . 81 . . . 5593 1 12 . 1 1 4 4 GLU CA C 13 54.31 0.12 . 1 . . . . . 81 . . . 5593 1 13 . 1 1 4 4 GLU CB C 13 28.15 0.12 . 1 . . . . . 81 . . . 5593 1 14 . 1 1 5 5 GLY H H 1 8.481 0.02 . 1 . . . . . 82 . . . 5593 1 15 . 1 1 5 5 GLY N N 15 110.119 0.05 . 1 . . . . . 82 . . . 5593 1 16 . 1 1 5 5 GLY CA C 13 43.1 0.12 . 1 . . . . . 82 . . . 5593 1 17 . 1 1 6 6 GLU H H 1 8.261 0.02 . 1 . . . . . 83 . . . 5593 1 18 . 1 1 6 6 GLU N N 15 120.388 0.05 . 1 . . . . . 83 . . . 5593 1 19 . 1 1 6 6 GLU CA C 13 54.28 0.12 . 1 . . . . . 83 . . . 5593 1 20 . 1 1 6 6 GLU CB C 13 28.2 0.12 . 1 . . . . . 83 . . . 5593 1 21 . 1 1 7 7 ASN H H 1 8.613 0.02 . 1 . . . . . 84 . . . 5593 1 22 . 1 1 7 7 ASN N N 15 119.726 0.05 . 1 . . . . . 84 . . . 5593 1 23 . 1 1 7 7 ASN CA C 13 51.17 0.12 . 1 . . . . . 84 . . . 5593 1 24 . 1 1 7 7 ASN CB C 13 36.27 0.12 . 1 . . . . . 84 . . . 5593 1 25 . 1 1 8 8 LEU H H 1 8.385 0.02 . 1 . . . . . 85 . . . 5593 1 26 . 1 1 8 8 LEU N N 15 123.043 0.05 . 1 . . . . . 85 . . . 5593 1 27 . 1 1 8 8 LEU CA C 13 53.66 0.12 . 1 . . . . . 85 . . . 5593 1 28 . 1 1 8 8 LEU CB C 13 39.99 0.12 . 1 . . . . . 85 . . . 5593 1 29 . 1 1 9 9 GLU H H 1 8.4 0.02 . 1 . . . . . 86 . . . 5593 1 30 . 1 1 9 9 GLU N N 15 120.951 0.05 . 1 . . . . . 86 . . . 5593 1 31 . 1 1 9 9 GLU CA C 13 54.29 0.12 . 1 . . . . . 86 . . . 5593 1 32 . 1 1 9 9 GLU CB C 13 27.58 0.12 . 1 . . . . . 86 . . . 5593 1 33 . 1 1 10 10 ALA H H 1 8.161 0.02 . 1 . . . . . 87 . . . 5593 1 34 . 1 1 10 10 ALA N N 15 124.019 0.05 . 1 . . . . . 87 . . . 5593 1 35 . 1 1 10 10 ALA CA C 13 49.94 0.12 . 1 . . . . . 87 . . . 5593 1 36 . 1 1 10 10 ALA CB C 13 17.03 0.12 . 1 . . . . . 87 . . . 5593 1 37 . 1 1 11 11 GLU H H 1 8.283 0.02 . 1 . . . . . 88 . . . 5593 1 38 . 1 1 11 11 GLU N N 15 120.519 0.05 . 1 . . . . . 88 . . . 5593 1 39 . 1 1 11 11 GLU CA C 13 54.28 0.12 . 1 . . . . . 88 . . . 5593 1 40 . 1 1 11 11 GLU CB C 13 28.16 0.12 . 1 . . . . . 88 . . . 5593 1 41 . 1 1 12 12 ILE H H 1 7.902 0.02 . 1 . . . . . 89 . . . 5593 1 42 . 1 1 12 12 ILE N N 15 124.616 0.05 . 1 . . . . . 89 . . . 5593 1 43 . 1 1 12 12 ILE CA C 13 59.86 0.12 . 1 . . . . . 89 . . . 5593 1 44 . 1 1 12 12 ILE CB C 13 36.24 0.12 . 1 . . . . . 89 . . . 5593 1 45 . 1 1 13 13 VAL H H 1 8.31 0.02 . 1 . . . . . 90 . . . 5593 1 46 . 1 1 13 13 VAL N N 15 125.647 0.05 . 1 . . . . . 90 . . . 5593 1 47 . 1 1 13 13 VAL CA C 13 56.77 0.12 . 1 . . . . . 90 . . . 5593 1 48 . 1 1 13 13 VAL CB C 13 33.17 0.12 . 1 . . . . . 90 . . . 5593 1 49 . 1 1 14 14 TYR H H 1 8.878 0.02 . 1 . . . . . 91 . . . 5593 1 50 . 1 1 14 14 TYR N N 15 121.934 0.05 . 1 . . . . . 91 . . . 5593 1 51 . 1 1 14 14 TYR CA C 13 51.8 0.12 . 1 . . . . . 91 . . . 5593 1 52 . 1 1 14 14 TYR CB C 13 38.76 0.12 . 1 . . . . . 91 . . . 5593 1 53 . 1 1 15 15 PRO CA C 13 61.12 0.12 . 1 . . . . . 92 . . . 5593 1 54 . 1 1 15 15 PRO CB C 13 29.46 0.12 . 1 . . . . . 92 . . . 5593 1 55 . 1 1 16 16 ILE H H 1 8.971 0.02 . 1 . . . . . 93 . . . 5593 1 56 . 1 1 16 16 ILE N N 15 118.397 0.05 . 1 . . . . . 93 . . . 5593 1 57 . 1 1 16 16 ILE CA C 13 56.77 0.12 . 1 . . . . . 93 . . . 5593 1 58 . 1 1 16 16 ILE CB C 13 41.24 0.12 . 1 . . . . . 93 . . . 5593 1 59 . 1 1 17 17 THR H H 1 9.386 0.02 . 1 . . . . . 94 . . . 5593 1 60 . 1 1 17 17 THR N N 15 111.024 0.05 . 1 . . . . . 94 . . . 5593 1 61 . 1 1 17 17 THR CA C 13 57.39 0.12 . 1 . . . . . 94 . . . 5593 1 62 . 1 1 17 17 THR CB C 13 70.45 0.12 . 1 . . . . . 94 . . . 5593 1 63 . 1 1 18 18 CYS H H 1 8.222 0.02 . 1 . . . . . 95 . . . 5593 1 64 . 1 1 18 18 CYS N N 15 120.331 0.05 . 1 . . . . . 95 . . . 5593 1 65 . 1 1 18 18 CYS CA C 13 57.5 0.12 . 1 . . . . . 95 . . . 5593 1 66 . 1 1 18 18 CYS CB C 13 25.71 0.12 . 1 . . . . . 95 . . . 5593 1 67 . 1 1 19 19 GLY H H 1 9.177 0.02 . 1 . . . . . 96 . . . 5593 1 68 . 1 1 19 19 GLY N N 15 118.779 0.05 . 1 . . . . . 96 . . . 5593 1 69 . 1 1 19 19 GLY CA C 13 45.2 0.12 . 1 . . . . . 96 . . . 5593 1 70 . 1 1 20 20 ASP H H 1 8.979 0.02 . 1 . . . . . 97 . . . 5593 1 71 . 1 1 20 20 ASP N N 15 127.484 0.05 . 1 . . . . . 97 . . . 5593 1 72 . 1 1 20 20 ASP CA C 13 52.42 0.12 . 1 . . . . . 97 . . . 5593 1 73 . 1 1 20 20 ASP CB C 13 39.38 0.12 . 1 . . . . . 97 . . . 5593 1 74 . 1 1 21 21 SER H H 1 8.509 0.02 . 1 . . . . . 98 . . . 5593 1 75 . 1 1 21 21 SER N N 15 117.536 0.05 . 1 . . . . . 98 . . . 5593 1 76 . 1 1 21 21 SER CA C 13 58.0 0.12 . 1 . . . . . 98 . . . 5593 1 77 . 1 1 21 21 SER CB C 13 62.97 0.12 . 1 . . . . . 98 . . . 5593 1 78 . 1 1 22 22 ARG H H 1 8.997 0.02 . 1 . . . . . 99 . . . 5593 1 79 . 1 1 22 22 ARG N N 15 123.991 0.05 . 1 . . . . . 99 . . . 5593 1 80 . 1 1 22 22 ARG CA C 13 53.65 0.12 . 1 . . . . . 99 . . . 5593 1 81 . 1 1 22 22 ARG CB C 13 31.38 0.12 . 1 . . . . . 99 . . . 5593 1 82 . 1 1 23 23 ALA H H 1 8.75 0.02 . 1 . . . . . 100 . . . 5593 1 83 . 1 1 23 23 ALA N N 15 122.337 0.05 . 1 . . . . . 100 . . . 5593 1 84 . 1 1 23 23 ALA CA C 13 49.31 0.12 . 1 . . . . . 100 . . . 5593 1 85 . 1 1 23 23 ALA CB C 13 21.38 0.12 . 1 . . . . . 100 . . . 5593 1 86 . 1 1 24 24 ASN H H 1 7.998 0.02 . 1 . . . . . 101 . . . 5593 1 87 . 1 1 24 24 ASN N N 15 115.191 0.05 . 1 . . . . . 101 . . . 5593 1 88 . 1 1 24 24 ASN CA C 13 49.65 0.12 . 1 . . . . . 101 . . . 5593 1 89 . 1 1 24 24 ASN CB C 13 40.0 0.12 . 1 . . . . . 101 . . . 5593 1 90 . 1 1 25 25 LEU H H 1 9.875 0.02 . 1 . . . . . 102 . . . 5593 1 91 . 1 1 25 25 LEU N N 15 126.152 0.05 . 1 . . . . . 102 . . . 5593 1 92 . 1 1 25 25 LEU CA C 13 52.42 0.12 . 1 . . . . . 102 . . . 5593 1 93 . 1 1 25 25 LEU CB C 13 42.4 0.12 . 1 . . . . . 102 . . . 5593 1 94 . 1 1 26 26 ILE H H 1 9.15 0.02 . 1 . . . . . 103 . . . 5593 1 95 . 1 1 26 26 ILE N N 15 129.17 0.05 . 1 . . . . . 103 . . . 5593 1 96 . 1 1 26 26 ILE CA C 13 58.63 0.12 . 1 . . . . . 103 . . . 5593 1 97 . 1 1 26 26 ILE CB C 13 34.42 0.12 . 1 . . . . . 103 . . . 5593 1 98 . 1 1 27 27 TRP H H 1 7.897 0.02 . 1 . . . . . 104 . . . 5593 1 99 . 1 1 27 27 TRP N N 15 130.265 0.05 . 1 . . . . . 104 . . . 5593 1 100 . 1 1 27 27 TRP CA C 13 60.5 0.12 . 1 . . . . . 104 . . . 5593 1 101 . 1 1 27 27 TRP CB C 13 26.95 0.12 . 1 . . . . . 104 . . . 5593 1 102 . 1 1 27 27 TRP NE1 N 15 130.003 0.05 . 1 . . . . . 104 . . . 5593 1 103 . 1 1 27 27 TRP HE1 H 1 10.909 0.02 . 1 . . . . . 104 . . . 5593 1 104 . 1 1 28 28 ARG H H 1 9.401 0.02 . 1 . . . . . 105 . . . 5593 1 105 . 1 1 28 28 ARG N N 15 113.082 0.05 . 1 . . . . . 105 . . . 5593 1 106 . 1 1 28 28 ARG CA C 13 55.53 0.12 . 1 . . . . . 105 . . . 5593 1 107 . 1 1 28 28 ARG CB C 13 26.96 0.12 . 1 . . . . . 105 . . . 5593 1 108 . 1 1 29 29 LYS H H 1 7.147 0.02 . 1 . . . . . 106 . . . 5593 1 109 . 1 1 29 29 LYS N N 15 112.319 0.05 . 1 . . . . . 106 . . . 5593 1 110 . 1 1 29 29 LYS CA C 13 53.01 0.12 . 1 . . . . . 106 . . . 5593 1 111 . 1 1 29 29 LYS CB C 13 31.93 0.12 . 1 . . . . . 106 . . . 5593 1 112 . 1 1 30 30 PHE H H 1 8.166 0.02 . 1 . . . . . 107 . . . 5593 1 113 . 1 1 30 30 PHE N N 15 126.8 0.05 . 1 . . . . . 107 . . . 5593 1 114 . 1 1 30 30 PHE CA C 13 53.66 0.12 . 1 . . . . . 107 . . . 5593 1 115 . 1 1 30 30 PHE CB C 13 36.27 0.12 . 1 . . . . . 107 . . . 5593 1 116 . 1 1 31 31 VAL H H 1 7.352 0.02 . 1 . . . . . 108 . . . 5593 1 117 . 1 1 31 31 VAL N N 15 119.831 0.05 . 1 . . . . . 108 . . . 5593 1 118 . 1 1 31 31 VAL CA C 13 57.4 0.12 . 1 . . . . . 108 . . . 5593 1 119 . 1 1 31 31 VAL CB C 13 31.92 0.12 . 1 . . . . . 108 . . . 5593 1 120 . 1 1 32 32 CYS H H 1 8.75 0.02 . 1 . . . . . 109 . . . 5593 1 121 . 1 1 32 32 CYS N N 15 126.191 0.05 . 1 . . . . . 109 . . . 5593 1 122 . 1 1 32 32 CYS CA C 13 54.29 0.12 . 1 . . . . . 109 . . . 5593 1 123 . 1 1 32 32 CYS CB C 13 26.75 0.12 . 1 . . . . . 109 . . . 5593 1 124 . 1 1 33 33 PRO CA C 13 62.37 0.12 . 1 . . . . . 110 . . . 5593 1 125 . 1 1 33 33 PRO CB C 13 30.06 0.12 . 1 . . . . . 110 . . . 5593 1 126 . 1 1 34 34 GLY H H 1 9.064 0.02 . 1 . . . . . 111 . . . 5593 1 127 . 1 1 34 34 GLY N N 15 118.198 0.05 . 1 . . . . . 111 . . . 5593 1 128 . 1 1 34 34 GLY CA C 13 46.84 0.12 . 1 . . . . . 111 . . . 5593 1 129 . 1 1 35 35 ILE H H 1 7.444 0.02 . 1 . . . . . 112 . . . 5593 1 130 . 1 1 35 35 ILE N N 15 121.476 0.05 . 1 . . . . . 112 . . . 5593 1 131 . 1 1 35 35 ILE CA C 13 62.35 0.12 . 1 . . . . . 112 . . . 5593 1 132 . 1 1 35 35 ILE CB C 13 36.26 0.12 . 1 . . . . . 112 . . . 5593 1 133 . 1 1 36 36 ASN H H 1 7.646 0.02 . 1 . . . . . 113 . . . 5593 1 134 . 1 1 36 36 ASN N N 15 114.439 0.05 . 1 . . . . . 113 . . . 5593 1 135 . 1 1 36 36 ASN CA C 13 49.93 0.12 . 1 . . . . . 113 . . . 5593 1 136 . 1 1 36 36 ASN CB C 13 36.89 0.12 . 1 . . . . . 113 . . . 5593 1 137 . 1 1 37 37 VAL H H 1 7.339 0.02 . 1 . . . . . 114 . . . 5593 1 138 . 1 1 37 37 VAL N N 15 121.929 0.05 . 1 . . . . . 114 . . . 5593 1 139 . 1 1 37 37 VAL CA C 13 59.24 0.12 . 1 . . . . . 114 . . . 5593 1 140 . 1 1 37 37 VAL CB C 13 30.68 0.12 . 1 . . . . . 114 . . . 5593 1 141 . 1 1 38 38 LYS H H 1 8.787 0.02 . 1 . . . . . 115 . . . 5593 1 142 . 1 1 38 38 LYS N N 15 124.813 0.05 . 1 . . . . . 115 . . . 5593 1 143 . 1 1 38 38 LYS CA C 13 53.68 0.12 . 1 . . . . . 115 . . . 5593 1 144 . 1 1 38 38 LYS CB C 13 27.6 0.12 . 1 . . . . . 115 . . . 5593 1 145 . 1 1 39 39 CYS H H 1 7.767 0.02 . 1 . . . . . 116 . . . 5593 1 146 . 1 1 39 39 CYS N N 15 119.102 0.05 . 1 . . . . . 116 . . . 5593 1 147 . 1 1 39 39 CYS CA C 13 54.27 0.12 . 1 . . . . . 116 . . . 5593 1 148 . 1 1 39 39 CYS CB C 13 26.95 0.12 . 1 . . . . . 116 . . . 5593 1 149 . 1 1 40 40 VAL H H 1 9.245 0.02 . 1 . . . . . 117 . . . 5593 1 150 . 1 1 40 40 VAL N N 15 124.983 0.05 . 1 . . . . . 117 . . . 5593 1 151 . 1 1 40 40 VAL CA C 13 59.25 0.12 . 1 . . . . . 117 . . . 5593 1 152 . 1 1 40 40 VAL CB C 13 30.06 0.12 . 1 . . . . . 117 . . . 5593 1 153 . 1 1 41 41 GLN H H 1 9.544 0.02 . 1 . . . . . 118 . . . 5593 1 154 . 1 1 41 41 GLN N N 15 128.66 0.05 . 1 . . . . . 118 . . . 5593 1 155 . 1 1 41 41 GLN CA C 13 53.04 0.12 . 1 . . . . . 118 . . . 5593 1 156 . 1 1 41 41 GLN CB C 13 26.96 0.12 . 1 . . . . . 118 . . . 5593 1 157 . 1 1 42 42 TYR H H 1 9.148 0.02 . 1 . . . . . 119 . . . 5593 1 158 . 1 1 42 42 TYR N N 15 131.859 0.05 . 1 . . . . . 119 . . . 5593 1 159 . 1 1 42 42 TYR CA C 13 54.89 0.12 . 1 . . . . . 119 . . . 5593 1 160 . 1 1 42 42 TYR CB C 13 39.38 0.12 . 1 . . . . . 119 . . . 5593 1 161 . 1 1 43 43 ASP H H 1 8.843 0.02 . 1 . . . . . 120 . . . 5593 1 162 . 1 1 43 43 ASP N N 15 129.339 0.05 . 1 . . . . . 120 . . . 5593 1 163 . 1 1 43 43 ASP CA C 13 53.11 0.12 . 1 . . . . . 120 . . . 5593 1 164 . 1 1 43 43 ASP CB C 13 36.89 0.12 . 1 . . . . . 120 . . . 5593 1 165 . 1 1 44 44 GLU H H 1 8.699 0.02 . 1 . . . . . 121 . . . 5593 1 166 . 1 1 44 44 GLU N N 15 112.908 0.05 . 1 . . . . . 121 . . . 5593 1 167 . 1 1 44 44 GLU CA C 13 55.39 0.12 . 1 . . . . . 121 . . . 5593 1 168 . 1 1 44 44 GLU CB C 13 25.55 0.12 . 1 . . . . . 121 . . . 5593 1 169 . 1 1 45 45 HIS H H 1 8.106 0.02 . 1 . . . . . 122 . . . 5593 1 170 . 1 1 45 45 HIS N N 15 117.546 0.05 . 1 . . . . . 122 . . . 5593 1 171 . 1 1 45 45 HIS CA C 13 52.42 0.12 . 1 . . . . . 122 . . . 5593 1 172 . 1 1 45 45 HIS CB C 13 29.44 0.12 . 1 . . . . . 122 . . . 5593 1 173 . 1 1 46 46 VAL H H 1 8.595 0.02 . 1 . . . . . 123 . . . 5593 1 174 . 1 1 46 46 VAL N N 15 121.81 0.05 . 1 . . . . . 123 . . . 5593 1 175 . 1 1 46 46 VAL CA C 13 59.89 0.12 . 1 . . . . . 123 . . . 5593 1 176 . 1 1 46 46 VAL CB C 13 29.4 0.12 . 1 . . . . . 123 . . . 5593 1 177 . 1 1 47 47 ILE H H 1 9.733 0.02 . 1 . . . . . 124 . . . 5593 1 178 . 1 1 47 47 ILE N N 15 122.451 0.05 . 1 . . . . . 124 . . . 5593 1 179 . 1 1 47 47 ILE CA C 13 57.39 0.12 . 1 . . . . . 124 . . . 5593 1 180 . 1 1 47 47 ILE CB C 13 40.0 0.12 . 1 . . . . . 124 . . . 5593 1 181 . 1 1 48 48 SER H H 1 9.339 0.02 . 1 . . . . . 125 . . . 5593 1 182 . 1 1 48 48 SER N N 15 117.931 0.05 . 1 . . . . . 125 . . . 5593 1 183 . 1 1 48 48 SER CA C 13 53.67 0.12 . 1 . . . . . 125 . . . 5593 1 184 . 1 1 48 48 SER CB C 13 61.74 0.12 . 1 . . . . . 125 . . . 5593 1 185 . 1 1 49 49 PRO CA C 13 64.21 0.12 . 1 . . . . . 126 . . . 5593 1 186 . 1 1 49 49 PRO CB C 13 30.06 0.12 . 1 . . . . . 126 . . . 5593 1 187 . 1 1 50 50 LYS H H 1 7.727 0.02 . 1 . . . . . 127 . . . 5593 1 188 . 1 1 50 50 LYS N N 15 115.36 0.05 . 1 . . . . . 127 . . . 5593 1 189 . 1 1 50 50 LYS CA C 13 58.02 0.12 . 1 . . . . . 127 . . . 5593 1 190 . 1 1 50 50 LYS CB C 13 30.67 0.12 . 1 . . . . . 127 . . . 5593 1 191 . 1 1 51 51 GLU H H 1 8.076 0.02 . 1 . . . . . 128 . . . 5593 1 192 . 1 1 51 51 GLU N N 15 120.126 0.05 . 1 . . . . . 128 . . . 5593 1 193 . 1 1 51 51 GLU CA C 13 56.77 0.12 . 1 . . . . . 128 . . . 5593 1 194 . 1 1 51 51 GLU CB C 13 27.57 0.12 . 1 . . . . . 128 . . . 5593 1 195 . 1 1 52 52 PHE H H 1 8.705 0.02 . 1 . . . . . 129 . . . 5593 1 196 . 1 1 52 52 PHE N N 15 121.111 0.05 . 1 . . . . . 129 . . . 5593 1 197 . 1 1 52 52 PHE CA C 13 57.37 0.12 . 1 . . . . . 129 . . . 5593 1 198 . 1 1 52 52 PHE CB C 13 36.88 0.12 . 1 . . . . . 129 . . . 5593 1 199 . 1 1 53 53 VAL H H 1 8.412 0.02 . 1 . . . . . 130 . . . 5593 1 200 . 1 1 53 53 VAL N N 15 117.555 0.05 . 1 . . . . . 130 . . . 5593 1 201 . 1 1 53 53 VAL CA C 13 62.98 0.12 . 1 . . . . . 130 . . . 5593 1 202 . 1 1 53 53 VAL CB C 13 29.45 0.12 . 1 . . . . . 130 . . . 5593 1 203 . 1 1 54 54 HIS H H 1 7.77 0.02 . 1 . . . . . 131 . . . 5593 1 204 . 1 1 54 54 HIS N N 15 117.936 0.05 . 1 . . . . . 131 . . . 5593 1 205 . 1 1 54 54 HIS CA C 13 56.75 0.12 . 1 . . . . . 131 . . . 5593 1 206 . 1 1 54 54 HIS CB C 13 26.98 0.12 . 1 . . . . . 131 . . . 5593 1 207 . 1 1 55 55 LEU H H 1 8.533 0.02 . 1 . . . . . 132 . . . 5593 1 208 . 1 1 55 55 LEU N N 15 121.67 0.05 . 1 . . . . . 132 . . . 5593 1 209 . 1 1 55 55 LEU CA C 13 55.54 0.12 . 1 . . . . . 132 . . . 5593 1 210 . 1 1 55 55 LEU CB C 13 39.38 0.12 . 1 . . . . . 132 . . . 5593 1 211 . 1 1 56 56 ALA H H 1 8.011 0.02 . 1 . . . . . 133 . . . 5593 1 212 . 1 1 56 56 ALA N N 15 120.743 0.05 . 1 . . . . . 133 . . . 5593 1 213 . 1 1 56 56 ALA CA C 13 50.55 0.12 . 1 . . . . . 133 . . . 5593 1 214 . 1 1 56 56 ALA CB C 13 17.03 0.12 . 1 . . . . . 133 . . . 5593 1 215 . 1 1 57 57 GLY H H 1 7.777 0.02 . 1 . . . . . 134 . . . 5593 1 216 . 1 1 57 57 GLY N N 15 105.631 0.05 . 1 . . . . . 134 . . . 5593 1 217 . 1 1 57 57 GLY CA C 13 43.63 0.12 . 1 . . . . . 134 . . . 5593 1 218 . 1 1 58 58 LYS H H 1 7.921 0.02 . 1 . . . . . 135 . . . 5593 1 219 . 1 1 58 58 LYS N N 15 118.366 0.05 . 1 . . . . . 135 . . . 5593 1 220 . 1 1 58 58 LYS CA C 13 52.43 0.12 . 1 . . . . . 135 . . . 5593 1 221 . 1 1 58 58 LYS CB C 13 30.05 0.12 . 1 . . . . . 135 . . . 5593 1 222 . 1 1 59 59 SER H H 1 8.345 0.02 . 1 . . . . . 136 . . . 5593 1 223 . 1 1 59 59 SER N N 15 115.535 0.05 . 1 . . . . . 136 . . . 5593 1 224 . 1 1 59 59 SER CA C 13 57.9 0.12 . 1 . . . . . 136 . . . 5593 1 225 . 1 1 59 59 SER CB C 13 61.13 0.12 . 1 . . . . . 136 . . . 5593 1 226 . 1 1 60 60 THR H H 1 8.034 0.02 . 1 . . . . . 137 . . . 5593 1 227 . 1 1 60 60 THR N N 15 112.905 0.05 . 1 . . . . . 137 . . . 5593 1 228 . 1 1 60 60 THR CA C 13 60.49 0.12 . 1 . . . . . 137 . . . 5593 1 229 . 1 1 60 60 THR CB C 13 66.71 0.12 . 1 . . . . . 137 . . . 5593 1 230 . 1 1 61 61 LEU H H 1 7.704 0.02 . 1 . . . . . 138 . . . 5593 1 231 . 1 1 61 61 LEU N N 15 122.649 0.05 . 1 . . . . . 138 . . . 5593 1 232 . 1 1 61 61 LEU CA C 13 53.66 0.12 . 1 . . . . . 138 . . . 5593 1 233 . 1 1 61 61 LEU CB C 13 39.38 0.12 . 1 . . . . . 138 . . . 5593 1 234 . 1 1 62 62 LYS H H 1 8.054 0.02 . 1 . . . . . 139 . . . 5593 1 235 . 1 1 62 62 LYS N N 15 119.613 0.05 . 1 . . . . . 139 . . . 5593 1 236 . 1 1 62 62 LYS CA C 13 54.92 0.12 . 1 . . . . . 139 . . . 5593 1 237 . 1 1 62 62 LYS CB C 13 30.07 0.12 . 1 . . . . . 139 . . . 5593 1 238 . 1 1 63 63 ASP H H 1 8.116 0.02 . 1 . . . . . 140 . . . 5593 1 239 . 1 1 63 63 ASP N N 15 118.435 0.05 . 1 . . . . . 140 . . . 5593 1 240 . 1 1 63 63 ASP CA C 13 51.2 0.12 . 1 . . . . . 140 . . . 5593 1 241 . 1 1 63 63 ASP CB C 13 39.37 0.12 . 1 . . . . . 140 . . . 5593 1 242 . 1 1 64 64 TRP H H 1 8.841 0.02 . 1 . . . . . 141 . . . 5593 1 243 . 1 1 64 64 TRP N N 15 128.669 0.05 . 1 . . . . . 141 . . . 5593 1 244 . 1 1 64 64 TRP CA C 13 58.01 0.12 . 1 . . . . . 141 . . . 5593 1 245 . 1 1 64 64 TRP CB C 13 25.09 0.12 . 1 . . . . . 141 . . . 5593 1 246 . 1 1 64 64 TRP NE1 N 15 131.726 0.05 . 1 . . . . . 141 . . . 5593 1 247 . 1 1 64 64 TRP HE1 H 1 10.813 0.02 . 1 . . . . . 141 . . . 5593 1 248 . 1 1 65 65 LYS H H 1 7.328 0.02 . 1 . . . . . 142 . . . 5593 1 249 . 1 1 65 65 LYS N N 15 117.026 0.05 . 1 . . . . . 142 . . . 5593 1 250 . 1 1 65 65 LYS CA C 13 56.14 0.12 . 1 . . . . . 142 . . . 5593 1 251 . 1 1 65 65 LYS CB C 13 29.43 0.12 . 1 . . . . . 142 . . . 5593 1 252 . 1 1 66 66 ARG H H 1 7.5 0.02 . 1 . . . . . 143 . . . 5593 1 253 . 1 1 66 66 ARG N N 15 116.065 0.05 . 1 . . . . . 143 . . . 5593 1 254 . 1 1 66 66 ARG CA C 13 54.92 0.12 . 1 . . . . . 143 . . . 5593 1 255 . 1 1 66 66 ARG CB C 13 29.48 0.12 . 1 . . . . . 143 . . . 5593 1 256 . 1 1 67 67 ALA H H 1 7.707 0.02 . 1 . . . . . 144 . . . 5593 1 257 . 1 1 67 67 ALA N N 15 119.651 0.05 . 1 . . . . . 144 . . . 5593 1 258 . 1 1 67 67 ALA CA C 13 51.17 0.12 . 1 . . . . . 144 . . . 5593 1 259 . 1 1 67 67 ALA CB C 13 18.29 0.12 . 1 . . . . . 144 . . . 5593 1 260 . 1 1 68 68 ILE H H 1 7.208 0.02 . 1 . . . . . 145 . . . 5593 1 261 . 1 1 68 68 ILE N N 15 117.291 0.05 . 1 . . . . . 145 . . . 5593 1 262 . 1 1 68 68 ILE CA C 13 58.05 0.12 . 1 . . . . . 145 . . . 5593 1 263 . 1 1 68 68 ILE CB C 13 36.9 0.12 . 1 . . . . . 145 . . . 5593 1 264 . 1 1 69 69 ARG H H 1 8.997 0.02 . 1 . . . . . 146 . . . 5593 1 265 . 1 1 69 69 ARG N N 15 123.991 0.05 . 1 . . . . . 146 . . . 5593 1 266 . 1 1 69 69 ARG CA C 13 51.8 0.12 . 1 . . . . . 146 . . . 5593 1 267 . 1 1 69 69 ARG CB C 13 31.31 0.12 . 1 . . . . . 146 . . . 5593 1 268 . 1 1 70 70 MET H H 1 9.118 0.02 . 1 . . . . . 147 . . . 5593 1 269 . 1 1 70 70 MET N N 15 119.696 0.05 . 1 . . . . . 147 . . . 5593 1 270 . 1 1 70 70 MET CA C 13 53.03 0.12 . 1 . . . . . 147 . . . 5593 1 271 . 1 1 70 70 MET CB C 13 34.38 0.12 . 1 . . . . . 147 . . . 5593 1 272 . 1 1 71 71 ASN H H 1 9.651 0.02 . 1 . . . . . 148 . . . 5593 1 273 . 1 1 71 71 ASN N N 15 125.987 0.05 . 1 . . . . . 148 . . . 5593 1 274 . 1 1 71 71 ASN CA C 13 52.42 0.12 . 1 . . . . . 148 . . . 5593 1 275 . 1 1 71 71 ASN CB C 13 35.02 0.12 . 1 . . . . . 148 . . . 5593 1 276 . 1 1 72 72 GLY H H 1 8.606 0.02 . 1 . . . . . 149 . . . 5593 1 277 . 1 1 72 72 GLY N N 15 101.48 0.05 . 1 . . . . . 149 . . . 5593 1 278 . 1 1 72 72 GLY CA C 13 43.1 0.12 . 1 . . . . . 149 . . . 5593 1 279 . 1 1 73 73 ILE H H 1 7.838 0.02 . 1 . . . . . 150 . . . 5593 1 280 . 1 1 73 73 ILE N N 15 124.541 0.05 . 1 . . . . . 150 . . . 5593 1 281 . 1 1 73 73 ILE CA C 13 56.77 0.12 . 1 . . . . . 150 . . . 5593 1 282 . 1 1 73 73 ILE CB C 13 36.89 0.12 . 1 . . . . . 150 . . . 5593 1 283 . 1 1 74 74 MET H H 1 8.939 0.02 . 1 . . . . . 151 . . . 5593 1 284 . 1 1 74 74 MET N N 15 125.503 0.05 . 1 . . . . . 151 . . . 5593 1 285 . 1 1 74 74 MET CA C 13 56.13 0.12 . 1 . . . . . 151 . . . 5593 1 286 . 1 1 74 74 MET CB C 13 31.91 0.12 . 1 . . . . . 151 . . . 5593 1 287 . 1 1 75 75 LEU H H 1 9.079 0.02 . 1 . . . . . 152 . . . 5593 1 288 . 1 1 75 75 LEU N N 15 126.192 0.05 . 1 . . . . . 152 . . . 5593 1 289 . 1 1 75 75 LEU CA C 13 56.14 0.12 . 1 . . . . . 152 . . . 5593 1 290 . 1 1 75 75 LEU CB C 13 39.38 0.12 . 1 . . . . . 152 . . . 5593 1 291 . 1 1 76 76 ARG H H 1 8.5 0.02 . 1 . . . . . 153 . . . 5593 1 292 . 1 1 76 76 ARG N N 15 115.506 0.05 . 1 . . . . . 153 . . . 5593 1 293 . 1 1 76 76 ARG CA C 13 56.16 0.12 . 1 . . . . . 153 . . . 5593 1 294 . 1 1 76 76 ARG CB C 13 29.42 0.12 . 1 . . . . . 153 . . . 5593 1 295 . 1 1 77 77 LYS H H 1 6.962 0.02 . 1 . . . . . 154 . . . 5593 1 296 . 1 1 77 77 LYS N N 15 116.342 0.05 . 1 . . . . . 154 . . . 5593 1 297 . 1 1 77 77 LYS CA C 13 56.14 0.12 . 1 . . . . . 154 . . . 5593 1 298 . 1 1 77 77 LYS CB C 13 30.03 0.12 . 1 . . . . . 154 . . . 5593 1 299 . 1 1 78 78 ILE H H 1 7.387 0.02 . 1 . . . . . 155 . . . 5593 1 300 . 1 1 78 78 ILE N N 15 119.609 0.05 . 1 . . . . . 155 . . . 5593 1 301 . 1 1 78 78 ILE CA C 13 61.74 0.12 . 1 . . . . . 155 . . . 5593 1 302 . 1 1 78 78 ILE CB C 13 36.27 0.12 . 1 . . . . . 155 . . . 5593 1 303 . 1 1 79 79 MET H H 1 8.553 0.02 . 1 . . . . . 156 . . . 5593 1 304 . 1 1 79 79 MET N N 15 118.429 0.05 . 1 . . . . . 156 . . . 5593 1 305 . 1 1 79 79 MET CA C 13 56.16 0.12 . 1 . . . . . 156 . . . 5593 1 306 . 1 1 79 79 MET CB C 13 30.7 0.12 . 1 . . . . . 156 . . . 5593 1 307 . 1 1 80 80 ASP H H 1 8.587 0.02 . 1 . . . . . 157 . . . 5593 1 308 . 1 1 80 80 ASP N N 15 122.454 0.05 . 1 . . . . . 157 . . . 5593 1 309 . 1 1 80 80 ASP CA C 13 55.54 0.12 . 1 . . . . . 157 . . . 5593 1 310 . 1 1 80 80 ASP CB C 13 37.52 0.12 . 1 . . . . . 157 . . . 5593 1 311 . 1 1 81 81 SER H H 1 7.818 0.02 . 1 . . . . . 158 . . . 5593 1 312 . 1 1 81 81 SER N N 15 111.847 0.05 . 1 . . . . . 158 . . . 5593 1 313 . 1 1 81 81 SER CA C 13 57.34 0.12 . 1 . . . . . 158 . . . 5593 1 314 . 1 1 81 81 SER CB C 13 61.76 0.12 . 1 . . . . . 158 . . . 5593 1 315 . 1 1 82 82 GLY H H 1 7.757 0.02 . 1 . . . . . 159 . . . 5593 1 316 . 1 1 82 82 GLY N N 15 109.311 0.05 . 1 . . . . . 159 . . . 5593 1 317 . 1 1 82 82 GLY CA C 13 43.12 0.12 . 1 . . . . . 159 . . . 5593 1 318 . 1 1 83 83 GLU H H 1 7.948 0.02 . 1 . . . . . 160 . . . 5593 1 319 . 1 1 83 83 GLU N N 15 120.431 0.05 . 1 . . . . . 160 . . . 5593 1 320 . 1 1 83 83 GLU CA C 13 56.16 0.12 . 1 . . . . . 160 . . . 5593 1 321 . 1 1 83 83 GLU CB C 13 27.58 0.12 . 1 . . . . . 160 . . . 5593 1 322 . 1 1 84 84 LEU H H 1 7.132 0.02 . 1 . . . . . 161 . . . 5593 1 323 . 1 1 84 84 LEU N N 15 118.262 0.05 . 1 . . . . . 161 . . . 5593 1 324 . 1 1 84 84 LEU CA C 13 51.8 0.12 . 1 . . . . . 161 . . . 5593 1 325 . 1 1 84 84 LEU CB C 13 43.72 0.12 . 1 . . . . . 161 . . . 5593 1 326 . 1 1 85 85 ASP H H 1 8.473 0.02 . 1 . . . . . 162 . . . 5593 1 327 . 1 1 85 85 ASP N N 15 124.621 0.05 . 1 . . . . . 162 . . . 5593 1 328 . 1 1 85 85 ASP CA C 13 48.7 0.12 . 1 . . . . . 162 . . . 5593 1 329 . 1 1 85 85 ASP CB C 13 41.87 0.12 . 1 . . . . . 162 . . . 5593 1 330 . 1 1 86 86 PHE H H 1 8.295 0.02 . 1 . . . . . 163 . . . 5593 1 331 . 1 1 86 86 PHE N N 15 117.443 0.05 . 1 . . . . . 163 . . . 5593 1 332 . 1 1 86 86 PHE CA C 13 55.81 0.12 . 1 . . . . . 163 . . . 5593 1 333 . 1 1 86 86 PHE CB C 13 38.14 0.12 . 1 . . . . . 163 . . . 5593 1 334 . 1 1 87 87 TYR H H 1 8.721 0.02 . 1 . . . . . 164 . . . 5593 1 335 . 1 1 87 87 TYR N N 15 125.855 0.05 . 1 . . . . . 164 . . . 5593 1 336 . 1 1 87 87 TYR CA C 13 56.77 0.12 . 1 . . . . . 164 . . . 5593 1 337 . 1 1 87 87 TYR CB C 13 35.64 0.12 . 1 . . . . . 164 . . . 5593 1 338 . 1 1 88 88 GLN H H 1 8.547 0.02 . 1 . . . . . 165 . . . 5593 1 339 . 1 1 88 88 GLN N N 15 121.52 0.05 . 1 . . . . . 165 . . . 5593 1 340 . 1 1 88 88 GLN CA C 13 54.37 0.12 . 1 . . . . . 165 . . . 5593 1 341 . 1 1 88 88 GLN CB C 13 23.87 0.12 . 1 . . . . . 165 . . . 5593 1 342 . 1 1 89 89 HIS H H 1 7.558 0.02 . 1 . . . . . 166 . . . 5593 1 343 . 1 1 89 89 HIS N N 15 118.668 0.05 . 1 . . . . . 166 . . . 5593 1 344 . 1 1 89 89 HIS CA C 13 53.04 0.12 . 1 . . . . . 166 . . . 5593 1 345 . 1 1 89 89 HIS CB C 13 27.56 0.12 . 1 . . . . . 166 . . . 5593 1 346 . 1 1 90 90 ASP H H 1 8.871 0.02 . 1 . . . . . 167 . . . 5593 1 347 . 1 1 90 90 ASP N N 15 112.047 0.05 . 1 . . . . . 167 . . . 5593 1 348 . 1 1 90 90 ASP CA C 13 53.1 0.12 . 1 . . . . . 167 . . . 5593 1 349 . 1 1 90 90 ASP CB C 13 36.89 0.12 . 1 . . . . . 167 . . . 5593 1 350 . 1 1 91 91 LYS H H 1 7.616 0.02 . 1 . . . . . 168 . . . 5593 1 351 . 1 1 91 91 LYS N N 15 117.948 0.05 . 1 . . . . . 168 . . . 5593 1 352 . 1 1 91 91 LYS CA C 13 54.26 0.12 . 1 . . . . . 168 . . . 5593 1 353 . 1 1 91 91 LYS CB C 13 33.17 0.12 . 1 . . . . . 168 . . . 5593 1 354 . 1 1 92 92 VAL H H 1 8.416 0.02 . 1 . . . . . 169 . . . 5593 1 355 . 1 1 92 92 VAL N N 15 122.254 0.05 . 1 . . . . . 169 . . . 5593 1 356 . 1 1 92 92 VAL CA C 13 59.89 0.12 . 1 . . . . . 169 . . . 5593 1 357 . 1 1 92 92 VAL CB C 13 31.29 0.12 . 1 . . . . . 169 . . . 5593 1 358 . 1 1 93 93 CYS H H 1 8.387 0.02 . 1 . . . . . 170 . . . 5593 1 359 . 1 1 93 93 CYS N N 15 127.312 0.05 . 1 . . . . . 170 . . . 5593 1 360 . 1 1 93 93 CYS CA C 13 56.16 0.12 . 1 . . . . . 170 . . . 5593 1 361 . 1 1 93 93 CYS CB C 13 29.43 0.12 . 1 . . . . . 170 . . . 5593 1 362 . 1 1 94 94 SER H H 1 9.802 0.02 . 1 . . . . . 171 . . . 5593 1 363 . 1 1 94 94 SER N N 15 129.231 0.05 . 1 . . . . . 171 . . . 5593 1 364 . 1 1 94 94 SER CA C 13 57.39 0.12 . 1 . . . . . 171 . . . 5593 1 365 . 1 1 94 94 SER CB C 13 63.6 0.12 . 1 . . . . . 171 . . . 5593 1 366 . 1 1 95 95 ASN H H 1 10.51 0.02 . 1 . . . . . 172 . . . 5593 1 367 . 1 1 95 95 ASN N N 15 123.11 0.05 . 1 . . . . . 172 . . . 5593 1 368 . 1 1 95 95 ASN CA C 13 52.41 0.12 . 1 . . . . . 172 . . . 5593 1 369 . 1 1 95 95 ASN CB C 13 35.65 0.12 . 1 . . . . . 172 . . . 5593 1 370 . 1 1 96 96 THR H H 1 7.706 0.02 . 1 . . . . . 173 . . . 5593 1 371 . 1 1 96 96 THR N N 15 106.741 0.05 . 1 . . . . . 173 . . . 5593 1 372 . 1 1 96 96 THR CA C 13 59.86 0.12 . 1 . . . . . 173 . . . 5593 1 373 . 1 1 96 96 THR CB C 13 67.33 0.12 . 1 . . . . . 173 . . . 5593 1 374 . 1 1 97 97 CYS H H 1 7.994 0.02 . 1 . . . . . 174 . . . 5593 1 375 . 1 1 97 97 CYS N N 15 120.743 0.05 . 1 . . . . . 174 . . . 5593 1 376 . 1 1 97 97 CYS CA C 13 55.52 0.12 . 1 . . . . . 174 . . . 5593 1 377 . 1 1 97 97 CYS CB C 13 29.42 0.12 . 1 . . . . . 174 . . . 5593 1 378 . 1 1 98 98 ARG H H 1 8.026 0.02 . 1 . . . . . 175 . . . 5593 1 379 . 1 1 98 98 ARG N N 15 121.44 0.05 . 1 . . . . . 175 . . . 5593 1 380 . 1 1 98 98 ARG CA C 13 53.67 0.12 . 1 . . . . . 175 . . . 5593 1 381 . 1 1 98 98 ARG CB C 13 28.8 0.12 . 1 . . . . . 175 . . . 5593 1 382 . 1 1 99 99 SER H H 1 8.207 0.02 . 1 . . . . . 176 . . . 5593 1 383 . 1 1 99 99 SER N N 15 116.433 0.05 . 1 . . . . . 176 . . . 5593 1 384 . 1 1 99 99 SER CA C 13 56.16 0.12 . 1 . . . . . 176 . . . 5593 1 385 . 1 1 99 99 SER CB C 13 61.73 0.12 . 1 . . . . . 176 . . . 5593 1 386 . 1 1 100 100 THR H H 1 8.312 0.02 . 1 . . . . . 177 . . . 5593 1 387 . 1 1 100 100 THR N N 15 116.404 0.05 . 1 . . . . . 177 . . . 5593 1 388 . 1 1 100 100 THR CA C 13 59.87 0.12 . 1 . . . . . 177 . . . 5593 1 389 . 1 1 100 100 THR CB C 13 67.35 0.12 . 1 . . . . . 177 . . . 5593 1 390 . 1 1 101 101 LYS H H 1 8.033 0.02 . 1 . . . . . 178 . . . 5593 1 391 . 1 1 101 101 LYS N N 15 128.555 0.05 . 1 . . . . . 178 . . . 5593 1 392 . 1 1 101 101 LYS CA C 13 55.53 0.12 . 1 . . . . . 178 . . . 5593 1 393 . 1 1 101 101 LYS CB C 13 31.32 0.12 . 1 . . . . . 178 . . . 5593 1 stop_ save_