data_18280 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18280 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for CD81LEL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-02-20 _Entry.Accession_date 2012-02-20 _Entry.Last_release_date 2013-02-18 _Entry.Original_release_date 2013-02-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone assignment' _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 Fedor Berditchevski . . . 18280 2 Pooja Sridhar . . . 18280 3 Laurence Cocquerel . A. . 18280 4 Birke Tews . . . 18280 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18280 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 257 18280 '15N chemical shifts' 85 18280 '1H chemical shifts' 85 18280 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-02-18 2012-02-20 original author . 18280 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1G8Q 'First X-ray structure' 18280 PDB 1IV5 'second X-ray structure' 18280 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18280 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22740401 _Citation.Full_citation . _Citation.Title 'Structural basis of ligand interactions of the large extracellular domain of tetraspanin CD81.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full 'Journal of virology' _Citation.Journal_volume 86 _Citation.Journal_issue 18 _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 9606 _Citation.Page_last 9616 _Citation.Year 2012 _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 Sundaresan Rajesh . . . 18280 1 2 Pooja Sridhar . . . 18280 1 3 'Birke Andrea' Tews . . . 18280 1 4 Lucie Feneant . . . 18280 1 5 Laurence Cocquerel . . . 18280 1 6 Douglas Ward . G. . 18280 1 7 Fedor Berditchevski . . . 18280 1 8 Michael Overduin . . . 18280 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CD81 18280 1 'Hepatitis C E2 protein' 18280 1 NMR 18280 1 'solution structure' 18280 1 Tetraspanin 18280 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18280 _Assembly.ID 1 _Assembly.Name 'CD81 LEL' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 11000 _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 'CD81 LEL' 1 $CD81_large_extracellular_loop A . yes native no no . . 1 18280 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 50 50 SG . 1 . 1 CYS 84 84 SG . . 156 CYS SG . . 190 CYS SG 18280 1 2 disulfide single . 1 . 1 CYS 51 51 SG . 1 . 1 CYS 69 69 SG . . 157 CYS SG . . 175 CYS SG 18280 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CD81_large_extracellular_loop _Entity.Sf_category entity _Entity.Sf_framecode CD81_large_extracellular_loop _Entity.Entry_ID 18280 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CD81_large_extracellular_loop _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 ; GPLGSGFVNKDQIAKDVKQF YDQALQQAVVDDDANNAKAV VKTFHETLDCCGSSTLTALT TSVLKNNLCPSGSNIISNLF KEDCHQKIDDLFSGKLHHHH HH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '107 Leu to 208 His' _Entity.Polymer_author_seq_details 'Residues 107-111 represent vector sequence after GST cleavage and residues 203-208 are the affinity His-tag sequence' _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 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'CD81 large extracellular loop' _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 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 1G8Q . "Crystal Structure Of Human Cd81 Extracellular Domain, A Receptor For Hepatitis C Virus" . . . . . 87.25 90 100.00 100.00 2.05e-55 . . . . 18280 1 2 no PDB 1IV5 . "New Crystal Form Of Human Cd81 Large Extracellular Loop" . . . . . 87.25 90 100.00 100.00 2.05e-55 . . . . 18280 1 3 no PDB 3X0E . "Crystal Structure Of The Ectodomain Of Human Cd81 Large Extracellular Loop (hcd81-lel)" . . . . . 88.24 93 100.00 100.00 3.19e-56 . . . . 18280 1 4 no GB AAA36663 . "26-kDa cell surface protein TAPA-1 [Homo sapiens]" . . . . . 90.20 236 98.91 100.00 4.60e-57 . . . . 18280 1 5 no GB AAD11440 . "CD81 [Pan troglodytes]" . . . . . 90.20 236 98.91 100.00 4.60e-57 . . . . 18280 1 6 no GB AAH02978 . "CD81 molecule [Homo sapiens]" . . . . . 90.20 236 98.91 100.00 4.60e-57 . . . . 18280 1 7 no GB AAH93047 . "CD81 molecule [Homo sapiens]" . . . . . 90.20 236 98.91 100.00 4.60e-57 . . . . 18280 1 8 no GB AAV38313 . "CD81 antigen (target of antiproliferative antibody 1) [synthetic construct]" . . . . . 90.20 237 98.91 100.00 4.44e-57 . . . . 18280 1 9 no REF NP_001009023 . "CD81 antigen [Pan troglodytes]" . . . . . 90.20 236 98.91 100.00 4.60e-57 . . . . 18280 1 10 no REF NP_001284578 . "CD81 antigen isoform 2 [Homo sapiens]" . . . . . 90.20 165 98.91 100.00 7.93e-58 . . . . 18280 1 11 no REF NP_004347 . "CD81 antigen isoform 1 [Homo sapiens]" . . . . . 90.20 236 98.91 100.00 4.60e-57 . . . . 18280 1 12 no REF XP_003282135 . "PREDICTED: CD81 antigen isoform X1 [Nomascus leucogenys]" . . . . . 90.20 229 98.91 100.00 4.01e-57 . . . . 18280 1 13 no REF XP_004050511 . "PREDICTED: CD81 antigen [Gorilla gorilla gorilla]" . . . . . 90.20 280 98.91 100.00 3.17e-56 . . . . 18280 1 14 no SP P60033 . "RecName: Full=CD81 antigen; AltName: Full=26 kDa cell surface protein TAPA-1; AltName: Full=Target of the antiproliferative ant" . . . . . 90.20 236 98.91 100.00 4.60e-57 . . . . 18280 1 15 no SP P60034 . "RecName: Full=CD81 antigen; AltName: Full=26 kDa cell surface protein TAPA-1; AltName: Full=Target of the antiproliferative ant" . . . . . 90.20 236 98.91 100.00 4.60e-57 . . . . 18280 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Receptor for Hepatitis C virus E2 protein' 18280 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 1 107 GLY . 18280 1 2 108 PRO . 18280 1 3 109 LEU . 18280 1 4 110 GLY . 18280 1 5 111 SER . 18280 1 6 112 GLY . 18280 1 7 113 PHE . 18280 1 8 114 VAL . 18280 1 9 115 ASN . 18280 1 10 116 LYS . 18280 1 11 117 ASP . 18280 1 12 118 GLN . 18280 1 13 119 ILE . 18280 1 14 120 ALA . 18280 1 15 121 LYS . 18280 1 16 122 ASP . 18280 1 17 123 VAL . 18280 1 18 124 LYS . 18280 1 19 125 GLN . 18280 1 20 126 PHE . 18280 1 21 127 TYR . 18280 1 22 128 ASP . 18280 1 23 129 GLN . 18280 1 24 130 ALA . 18280 1 25 131 LEU . 18280 1 26 132 GLN . 18280 1 27 133 GLN . 18280 1 28 134 ALA . 18280 1 29 135 VAL . 18280 1 30 136 VAL . 18280 1 31 137 ASP . 18280 1 32 138 ASP . 18280 1 33 139 ASP . 18280 1 34 140 ALA . 18280 1 35 141 ASN . 18280 1 36 142 ASN . 18280 1 37 143 ALA . 18280 1 38 144 LYS . 18280 1 39 145 ALA . 18280 1 40 146 VAL . 18280 1 41 147 VAL . 18280 1 42 148 LYS . 18280 1 43 149 THR . 18280 1 44 150 PHE . 18280 1 45 151 HIS . 18280 1 46 152 GLU . 18280 1 47 153 THR . 18280 1 48 154 LEU . 18280 1 49 155 ASP . 18280 1 50 156 CYS . 18280 1 51 157 CYS . 18280 1 52 158 GLY . 18280 1 53 159 SER . 18280 1 54 160 SER . 18280 1 55 161 THR . 18280 1 56 162 LEU . 18280 1 57 163 THR . 18280 1 58 164 ALA . 18280 1 59 165 LEU . 18280 1 60 166 THR . 18280 1 61 167 THR . 18280 1 62 168 SER . 18280 1 63 169 VAL . 18280 1 64 170 LEU . 18280 1 65 171 LYS . 18280 1 66 172 ASN . 18280 1 67 173 ASN . 18280 1 68 174 LEU . 18280 1 69 175 CYS . 18280 1 70 176 PRO . 18280 1 71 177 SER . 18280 1 72 178 GLY . 18280 1 73 179 SER . 18280 1 74 180 ASN . 18280 1 75 181 ILE . 18280 1 76 182 ILE . 18280 1 77 183 SER . 18280 1 78 184 ASN . 18280 1 79 185 LEU . 18280 1 80 186 PHE . 18280 1 81 187 LYS . 18280 1 82 188 GLU . 18280 1 83 189 ASP . 18280 1 84 190 CYS . 18280 1 85 191 HIS . 18280 1 86 192 GLN . 18280 1 87 193 LYS . 18280 1 88 194 ILE . 18280 1 89 195 ASP . 18280 1 90 196 ASP . 18280 1 91 197 LEU . 18280 1 92 198 PHE . 18280 1 93 199 SER . 18280 1 94 200 GLY . 18280 1 95 201 LYS . 18280 1 96 202 LEU . 18280 1 97 203 HIS . 18280 1 98 204 HIS . 18280 1 99 205 HIS . 18280 1 100 206 HIS . 18280 1 101 207 HIS . 18280 1 102 208 HIS . 18280 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 18280 1 . PRO 2 2 18280 1 . LEU 3 3 18280 1 . GLY 4 4 18280 1 . SER 5 5 18280 1 . GLY 6 6 18280 1 . PHE 7 7 18280 1 . VAL 8 8 18280 1 . ASN 9 9 18280 1 . LYS 10 10 18280 1 . ASP 11 11 18280 1 . GLN 12 12 18280 1 . ILE 13 13 18280 1 . ALA 14 14 18280 1 . LYS 15 15 18280 1 . ASP 16 16 18280 1 . VAL 17 17 18280 1 . LYS 18 18 18280 1 . GLN 19 19 18280 1 . PHE 20 20 18280 1 . TYR 21 21 18280 1 . ASP 22 22 18280 1 . GLN 23 23 18280 1 . ALA 24 24 18280 1 . LEU 25 25 18280 1 . GLN 26 26 18280 1 . GLN 27 27 18280 1 . ALA 28 28 18280 1 . VAL 29 29 18280 1 . VAL 30 30 18280 1 . ASP 31 31 18280 1 . ASP 32 32 18280 1 . ASP 33 33 18280 1 . ALA 34 34 18280 1 . ASN 35 35 18280 1 . ASN 36 36 18280 1 . ALA 37 37 18280 1 . LYS 38 38 18280 1 . ALA 39 39 18280 1 . VAL 40 40 18280 1 . VAL 41 41 18280 1 . LYS 42 42 18280 1 . THR 43 43 18280 1 . PHE 44 44 18280 1 . HIS 45 45 18280 1 . GLU 46 46 18280 1 . THR 47 47 18280 1 . LEU 48 48 18280 1 . ASP 49 49 18280 1 . CYS 50 50 18280 1 . CYS 51 51 18280 1 . GLY 52 52 18280 1 . SER 53 53 18280 1 . SER 54 54 18280 1 . THR 55 55 18280 1 . LEU 56 56 18280 1 . THR 57 57 18280 1 . ALA 58 58 18280 1 . LEU 59 59 18280 1 . THR 60 60 18280 1 . THR 61 61 18280 1 . SER 62 62 18280 1 . VAL 63 63 18280 1 . LEU 64 64 18280 1 . LYS 65 65 18280 1 . ASN 66 66 18280 1 . ASN 67 67 18280 1 . LEU 68 68 18280 1 . CYS 69 69 18280 1 . PRO 70 70 18280 1 . SER 71 71 18280 1 . GLY 72 72 18280 1 . SER 73 73 18280 1 . ASN 74 74 18280 1 . ILE 75 75 18280 1 . ILE 76 76 18280 1 . SER 77 77 18280 1 . ASN 78 78 18280 1 . LEU 79 79 18280 1 . PHE 80 80 18280 1 . LYS 81 81 18280 1 . GLU 82 82 18280 1 . ASP 83 83 18280 1 . CYS 84 84 18280 1 . HIS 85 85 18280 1 . GLN 86 86 18280 1 . LYS 87 87 18280 1 . ILE 88 88 18280 1 . ASP 89 89 18280 1 . ASP 90 90 18280 1 . LEU 91 91 18280 1 . PHE 92 92 18280 1 . SER 93 93 18280 1 . GLY 94 94 18280 1 . LYS 95 95 18280 1 . LEU 96 96 18280 1 . HIS 97 97 18280 1 . HIS 98 98 18280 1 . HIS 99 99 18280 1 . HIS 100 100 18280 1 . HIS 101 101 18280 1 . HIS 102 102 18280 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18280 _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 $CD81_large_extracellular_loop . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18280 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 18280 _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 $CD81_large_extracellular_loop . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX . . . . . . 18280 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18280 _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 'CD81 large extracellular loop' '[U-99% 13C; U-99% 15N]' . . 1 $CD81_large_extracellular_loop . . 1 . . mM . . . . 18280 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18280 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18280 1 4 'AEBSF protease inhibitor' 'natural abundance' . . . . . . 50 . . uM . . . . 18280 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18280 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 18280 1 pH 7.0 . pH 18280 1 pressure 1 . atm 18280 1 temperature 298 . K 18280 1 stop_ save_ ############################ # Computer software used # ############################ save_Analysis_CCPN _Software.Sf_category software _Software.Sf_framecode Analysis_CCPN _Software.Entry_ID 18280 _Software.ID 1 _Software.Name Analysis_CCPN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 18280 1 CCPN . . 18280 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18280 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18280 1 'data analysis' 18280 1 'data analysis' 18280 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 18280 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18280 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18280 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 800 . . . 18280 1 2 spectrometer_2 Varian INOVA . 900 . . . 18280 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 18280 _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 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18280 1 2 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18280 1 3 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18280 1 4 '3D HCACO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18280 1 5 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18280 1 6 '3D HN(CO)CA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18280 1 7 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18280 1 8 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18280 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18280 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Analysis_CCPN _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 18280 _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 carbon' . . . . ppm 0 external indirect 1.0 . . . . . . . . . 18280 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 18280 1 N 15 DSS nitrogen . . . . ppm 0 external indirect 1.0 . . . . . . . . . 18280 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 18280 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18280 1 5 '3D HNCA' . . . 18280 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LEU H H 1 8.501 0.004 . 1 . . . . 109 LEU H . 18280 1 2 . 1 1 3 3 LEU C C 13 177.914 0.000 . 1 . . . . 109 LEU C . 18280 1 3 . 1 1 3 3 LEU CA C 13 55.423 0.026 . 1 . . . . 109 LEU CA . 18280 1 4 . 1 1 3 3 LEU CB C 13 42.300 0.020 . 1 . . . . 109 LEU CB . 18280 1 5 . 1 1 3 3 LEU N N 15 122.245 0.012 . 1 . . . . 109 LEU N . 18280 1 6 . 1 1 4 4 GLY H H 1 8.355 0.001 . 1 . . . . 110 GLY H . 18280 1 7 . 1 1 4 4 GLY C C 13 174.284 0.000 . 1 . . . . 110 GLY C . 18280 1 8 . 1 1 4 4 GLY CA C 13 45.392 0.002 . 1 . . . . 110 GLY CA . 18280 1 9 . 1 1 4 4 GLY N N 15 109.783 0.003 . 1 . . . . 110 GLY N . 18280 1 10 . 1 1 5 5 SER H H 1 8.268 0.002 . 1 . . . . 111 SER H . 18280 1 11 . 1 1 5 5 SER C C 13 174.982 0.000 . 1 . . . . 111 SER C . 18280 1 12 . 1 1 5 5 SER CA C 13 58.577 0.005 . 1 . . . . 111 SER CA . 18280 1 13 . 1 1 5 5 SER CB C 13 63.971 0.002 . 1 . . . . 111 SER CB . 18280 1 14 . 1 1 5 5 SER N N 15 115.773 0.006 . 1 . . . . 111 SER N . 18280 1 15 . 1 1 6 6 GLY H H 1 8.433 0.001 . 1 . . . . 112 GLY H . 18280 1 16 . 1 1 6 6 GLY C C 13 173.566 0.000 . 1 . . . . 112 GLY C . 18280 1 17 . 1 1 6 6 GLY CA C 13 45.339 0.053 . 1 . . . . 112 GLY CA . 18280 1 18 . 1 1 6 6 GLY N N 15 110.662 0.006 . 1 . . . . 112 GLY N . 18280 1 19 . 1 1 7 7 PHE H H 1 8.003 0.006 . 1 . . . . 113 PHE H . 18280 1 20 . 1 1 7 7 PHE C C 13 175.947 0.000 . 1 . . . . 113 PHE C . 18280 1 21 . 1 1 7 7 PHE CA C 13 57.705 0.009 . 1 . . . . 113 PHE CA . 18280 1 22 . 1 1 7 7 PHE CB C 13 40.021 0.016 . 1 . . . . 113 PHE CB . 18280 1 23 . 1 1 7 7 PHE N N 15 120.314 0.161 . 1 . . . . 113 PHE N . 18280 1 24 . 1 1 8 8 VAL H H 1 8.605 0.004 . 1 . . . . 114 VAL H . 18280 1 25 . 1 1 8 8 VAL C C 13 175.231 0.000 . 1 . . . . 114 VAL C . 18280 1 26 . 1 1 8 8 VAL CA C 13 62.296 0.007 . 1 . . . . 114 VAL CA . 18280 1 27 . 1 1 8 8 VAL CB C 13 33.037 0.011 . 1 . . . . 114 VAL CB . 18280 1 28 . 1 1 8 8 VAL N N 15 123.712 0.008 . 1 . . . . 114 VAL N . 18280 1 29 . 1 1 9 9 ASN H H 1 8.747 0.005 . 1 . . . . 115 ASN H . 18280 1 30 . 1 1 9 9 ASN C C 13 175.210 0.000 . 1 . . . . 115 ASN C . 18280 1 31 . 1 1 9 9 ASN CA C 13 52.696 0.033 . 1 . . . . 115 ASN CA . 18280 1 32 . 1 1 9 9 ASN CB C 13 39.845 0.017 . 1 . . . . 115 ASN CB . 18280 1 33 . 1 1 9 9 ASN N N 15 124.399 0.126 . 1 . . . . 115 ASN N . 18280 1 34 . 1 1 10 10 LYS H H 1 8.738 0.004 . 1 . . . . 116 LYS H . 18280 1 35 . 1 1 10 10 LYS C C 13 175.241 0.000 . 1 . . . . 116 LYS C . 18280 1 36 . 1 1 10 10 LYS CA C 13 59.705 0.011 . 1 . . . . 116 LYS CA . 18280 1 37 . 1 1 10 10 LYS CB C 13 32.202 0.031 . 1 . . . . 116 LYS CB . 18280 1 38 . 1 1 10 10 LYS N N 15 124.449 0.032 . 1 . . . . 116 LYS N . 18280 1 39 . 1 1 11 11 ASP H H 1 8.134 0.005 . 1 . . . . 117 ASP H . 18280 1 40 . 1 1 11 11 ASP C C 13 178.648 0.000 . 1 . . . . 117 ASP C . 18280 1 41 . 1 1 11 11 ASP CA C 13 57.277 0.018 . 1 . . . . 117 ASP CA . 18280 1 42 . 1 1 11 11 ASP CB C 13 40.345 0.023 . 1 . . . . 117 ASP CB . 18280 1 43 . 1 1 11 11 ASP N N 15 117.514 0.016 . 1 . . . . 117 ASP N . 18280 1 44 . 1 1 12 12 GLN H H 1 7.705 0.007 . 1 . . . . 118 GLN H . 18280 1 45 . 1 1 12 12 GLN C C 13 177.103 0.000 . 1 . . . . 118 GLN C . 18280 1 46 . 1 1 12 12 GLN CA C 13 58.057 0.016 . 1 . . . . 118 GLN CA . 18280 1 47 . 1 1 12 12 GLN CB C 13 28.657 0.026 . 1 . . . . 118 GLN CB . 18280 1 48 . 1 1 12 12 GLN N N 15 120.452 0.015 . 1 . . . . 118 GLN N . 18280 1 49 . 1 1 13 13 ILE H H 1 7.698 0.000 . 1 . . . . 119 ILE H . 18280 1 50 . 1 1 13 13 ILE C C 13 176.903 0.000 . 1 . . . . 119 ILE C . 18280 1 51 . 1 1 13 13 ILE CA C 13 62.304 0.008 . 1 . . . . 119 ILE CA . 18280 1 52 . 1 1 13 13 ILE CB C 13 37.527 0.008 . 1 . . . . 119 ILE CB . 18280 1 53 . 1 1 13 13 ILE N N 15 118.704 0.009 . 1 . . . . 119 ILE N . 18280 1 54 . 1 1 14 14 ALA H H 1 7.671 0.002 . 1 . . . . 120 ALA H . 18280 1 55 . 1 1 14 14 ALA C C 13 179.329 0.000 . 1 . . . . 120 ALA C . 18280 1 56 . 1 1 14 14 ALA CA C 13 55.661 0.019 . 1 . . . . 120 ALA CA . 18280 1 57 . 1 1 14 14 ALA CB C 13 17.778 0.038 . 1 . . . . 120 ALA CB . 18280 1 58 . 1 1 14 14 ALA N N 15 122.292 0.004 . 1 . . . . 120 ALA N . 18280 1 59 . 1 1 15 15 LYS H H 1 7.304 0.001 . 1 . . . . 121 LYS H . 18280 1 60 . 1 1 15 15 LYS C C 13 179.153 0.000 . 1 . . . . 121 LYS C . 18280 1 61 . 1 1 15 15 LYS CA C 13 60.182 0.014 . 1 . . . . 121 LYS CA . 18280 1 62 . 1 1 15 15 LYS CB C 13 32.171 0.033 . 1 . . . . 121 LYS CB . 18280 1 63 . 1 1 15 15 LYS N N 15 117.450 0.021 . 1 . . . . 121 LYS N . 18280 1 64 . 1 1 16 16 ASP H H 1 8.282 0.001 . 1 . . . . 122 ASP H . 18280 1 65 . 1 1 16 16 ASP C C 13 179.095 0.000 . 1 . . . . 122 ASP C . 18280 1 66 . 1 1 16 16 ASP CA C 13 57.677 0.012 . 1 . . . . 122 ASP CA . 18280 1 67 . 1 1 16 16 ASP CB C 13 40.275 0.062 . 1 . . . . 122 ASP CB . 18280 1 68 . 1 1 16 16 ASP N N 15 121.883 0.006 . 1 . . . . 122 ASP N . 18280 1 69 . 1 1 17 17 VAL H H 1 8.651 0.001 . 1 . . . . 123 VAL H . 18280 1 70 . 1 1 17 17 VAL C C 13 177.874 0.000 . 1 . . . . 123 VAL C . 18280 1 71 . 1 1 17 17 VAL CA C 13 67.678 0.010 . 1 . . . . 123 VAL CA . 18280 1 72 . 1 1 17 17 VAL CB C 13 30.936 0.027 . 1 . . . . 123 VAL CB . 18280 1 73 . 1 1 17 17 VAL N N 15 121.497 0.006 . 1 . . . . 123 VAL N . 18280 1 74 . 1 1 18 18 LYS H H 1 8.316 0.002 . 1 . . . . 124 LYS H . 18280 1 75 . 1 1 18 18 LYS C C 13 177.874 0.000 . 1 . . . . 124 LYS C . 18280 1 76 . 1 1 18 18 LYS CA C 13 61.313 0.001 . 1 . . . . 124 LYS CA . 18280 1 77 . 1 1 18 18 LYS CB C 13 32.374 0.000 . 1 . . . . 124 LYS CB . 18280 1 78 . 1 1 18 18 LYS N N 15 120.690 0.023 . 1 . . . . 124 LYS N . 18280 1 79 . 1 1 19 19 GLN H H 1 8.038 0.002 . 1 . . . . 125 GLN H . 18280 1 80 . 1 1 19 19 GLN C C 13 177.977 0.000 . 1 . . . . 125 GLN C . 18280 1 81 . 1 1 19 19 GLN CA C 13 59.021 0.012 . 1 . . . . 125 GLN CA . 18280 1 82 . 1 1 19 19 GLN CB C 13 28.307 0.028 . 1 . . . . 125 GLN CB . 18280 1 83 . 1 1 19 19 GLN N N 15 117.843 0.008 . 1 . . . . 125 GLN N . 18280 1 84 . 1 1 20 20 PHE H H 1 8.536 0.003 . 1 . . . . 126 PHE H . 18280 1 85 . 1 1 20 20 PHE C C 13 176.889 0.000 . 1 . . . . 126 PHE C . 18280 1 86 . 1 1 20 20 PHE CA C 13 62.064 0.008 . 1 . . . . 126 PHE CA . 18280 1 87 . 1 1 20 20 PHE CB C 13 39.494 0.062 . 1 . . . . 126 PHE CB . 18280 1 88 . 1 1 20 20 PHE N N 15 121.721 0.013 . 1 . . . . 126 PHE N . 18280 1 89 . 1 1 21 21 TYR H H 1 8.623 0.001 . 1 . . . . 127 TYR H . 18280 1 90 . 1 1 21 21 TYR C C 13 175.519 0.000 . 1 . . . . 127 TYR C . 18280 1 91 . 1 1 21 21 TYR CA C 13 62.265 0.014 . 1 . . . . 127 TYR CA . 18280 1 92 . 1 1 21 21 TYR CB C 13 37.769 0.008 . 1 . . . . 127 TYR CB . 18280 1 93 . 1 1 21 21 TYR N N 15 120.992 0.008 . 1 . . . . 127 TYR N . 18280 1 94 . 1 1 22 22 ASP H H 1 8.528 0.004 . 1 . . . . 128 ASP H . 18280 1 95 . 1 1 22 22 ASP C C 13 179.376 0.000 . 1 . . . . 128 ASP C . 18280 1 96 . 1 1 22 22 ASP CA C 13 57.277 0.020 . 1 . . . . 128 ASP CA . 18280 1 97 . 1 1 22 22 ASP CB C 13 40.170 0.023 . 1 . . . . 128 ASP CB . 18280 1 98 . 1 1 22 22 ASP N N 15 120.504 0.010 . 1 . . . . 128 ASP N . 18280 1 99 . 1 1 23 23 GLN H H 1 8.161 0.001 . 1 . . . . 129 GLN H . 18280 1 100 . 1 1 23 23 GLN C C 13 178.396 0.000 . 1 . . . . 129 GLN C . 18280 1 101 . 1 1 23 23 GLN CA C 13 58.669 0.016 . 1 . . . . 129 GLN CA . 18280 1 102 . 1 1 23 23 GLN CB C 13 28.273 0.013 . 1 . . . . 129 GLN CB . 18280 1 103 . 1 1 23 23 GLN N N 15 119.046 0.008 . 1 . . . . 129 GLN N . 18280 1 104 . 1 1 24 24 ALA H H 1 7.624 0.003 . 1 . . . . 130 ALA H . 18280 1 105 . 1 1 24 24 ALA C C 13 178.735 0.000 . 1 . . . . 130 ALA C . 18280 1 106 . 1 1 24 24 ALA CA C 13 54.740 0.015 . 1 . . . . 130 ALA CA . 18280 1 107 . 1 1 24 24 ALA CB C 13 17.006 0.017 . 1 . . . . 130 ALA CB . 18280 1 108 . 1 1 24 24 ALA N N 15 123.475 0.010 . 1 . . . . 130 ALA N . 18280 1 109 . 1 1 25 25 LEU H H 1 8.537 0.002 . 1 . . . . 131 LEU H . 18280 1 110 . 1 1 25 25 LEU C C 13 178.061 0.000 . 1 . . . . 131 LEU C . 18280 1 111 . 1 1 25 25 LEU CA C 13 58.340 0.022 . 1 . . . . 131 LEU CA . 18280 1 112 . 1 1 25 25 LEU CB C 13 41.409 0.060 . 1 . . . . 131 LEU CB . 18280 1 113 . 1 1 25 25 LEU N N 15 120.263 0.005 . 1 . . . . 131 LEU N . 18280 1 114 . 1 1 26 26 GLN H H 1 7.675 0.002 . 1 . . . . 132 GLN H . 18280 1 115 . 1 1 26 26 GLN C C 13 178.526 0.000 . 1 . . . . 132 GLN C . 18280 1 116 . 1 1 26 26 GLN CA C 13 59.215 0.017 . 1 . . . . 132 GLN CA . 18280 1 117 . 1 1 26 26 GLN CB C 13 29.412 0.001 . 1 . . . . 132 GLN CB . 18280 1 118 . 1 1 26 26 GLN N N 15 113.656 0.015 . 1 . . . . 132 GLN N . 18280 1 119 . 1 1 27 27 GLN H H 1 7.454 0.002 . 1 . . . . 133 GLN H . 18280 1 120 . 1 1 27 27 GLN C C 13 177.838 0.000 . 1 . . . . 133 GLN C . 18280 1 121 . 1 1 27 27 GLN CA C 13 58.146 0.022 . 1 . . . . 133 GLN CA . 18280 1 122 . 1 1 27 27 GLN CB C 13 29.131 0.077 . 1 . . . . 133 GLN CB . 18280 1 123 . 1 1 27 27 GLN N N 15 116.525 0.004 . 1 . . . . 133 GLN N . 18280 1 124 . 1 1 28 28 ALA H H 1 8.618 0.001 . 1 . . . . 134 ALA H . 18280 1 125 . 1 1 28 28 ALA C C 13 178.765 0.000 . 1 . . . . 134 ALA C . 18280 1 126 . 1 1 28 28 ALA CA C 13 54.667 0.025 . 1 . . . . 134 ALA CA . 18280 1 127 . 1 1 28 28 ALA CB C 13 19.579 0.024 . 1 . . . . 134 ALA CB . 18280 1 128 . 1 1 28 28 ALA N N 15 120.508 0.009 . 1 . . . . 134 ALA N . 18280 1 129 . 1 1 29 29 VAL H H 1 7.251 0.002 . 1 . . . . 135 VAL H . 18280 1 130 . 1 1 29 29 VAL C C 13 176.482 0.000 . 1 . . . . 135 VAL C . 18280 1 131 . 1 1 29 29 VAL CA C 13 62.617 0.008 . 1 . . . . 135 VAL CA . 18280 1 132 . 1 1 29 29 VAL CB C 13 31.597 0.076 . 1 . . . . 135 VAL CB . 18280 1 133 . 1 1 29 29 VAL N N 15 106.960 0.025 . 1 . . . . 135 VAL N . 18280 1 134 . 1 1 30 30 VAL H H 1 7.311 0.001 . 1 . . . . 136 VAL H . 18280 1 135 . 1 1 30 30 VAL C C 13 175.697 0.000 . 1 . . . . 136 VAL C . 18280 1 136 . 1 1 30 30 VAL CA C 13 62.578 0.000 . 1 . . . . 136 VAL CA . 18280 1 137 . 1 1 30 30 VAL CB C 13 32.532 0.001 . 1 . . . . 136 VAL CB . 18280 1 138 . 1 1 30 30 VAL N N 15 117.619 0.033 . 1 . . . . 136 VAL N . 18280 1 139 . 1 1 31 31 ASP H H 1 8.008 0.001 . 1 . . . . 137 ASP H . 18280 1 140 . 1 1 31 31 ASP C C 13 175.767 0.000 . 1 . . . . 137 ASP C . 18280 1 141 . 1 1 31 31 ASP CA C 13 54.599 0.017 . 1 . . . . 137 ASP CA . 18280 1 142 . 1 1 31 31 ASP CB C 13 41.194 0.019 . 1 . . . . 137 ASP CB . 18280 1 143 . 1 1 31 31 ASP N N 15 120.726 0.008 . 1 . . . . 137 ASP N . 18280 1 144 . 1 1 32 32 ASP H H 1 8.286 0.001 . 1 . . . . 138 ASP H . 18280 1 145 . 1 1 32 32 ASP C C 13 176.143 0.000 . 1 . . . . 138 ASP C . 18280 1 146 . 1 1 32 32 ASP CA C 13 54.545 0.017 . 1 . . . . 138 ASP CA . 18280 1 147 . 1 1 32 32 ASP CB C 13 41.207 0.000 . 1 . . . . 138 ASP CB . 18280 1 148 . 1 1 32 32 ASP N N 15 120.661 0.008 . 1 . . . . 138 ASP N . 18280 1 149 . 1 1 33 33 ASP H H 1 8.415 0.001 . 1 . . . . 139 ASP H . 18280 1 150 . 1 1 33 33 ASP C C 13 176.823 0.000 . 1 . . . . 139 ASP C . 18280 1 151 . 1 1 33 33 ASP CA C 13 54.451 0.000 . 1 . . . . 139 ASP CA . 18280 1 152 . 1 1 33 33 ASP CB C 13 41.504 0.011 . 1 . . . . 139 ASP CB . 18280 1 153 . 1 1 33 33 ASP N N 15 121.247 0.007 . 1 . . . . 139 ASP N . 18280 1 154 . 1 1 34 34 ALA H H 1 8.145 0.001 . 1 . . . . 140 ALA H . 18280 1 155 . 1 1 34 34 ALA C C 13 177.503 0.000 . 1 . . . . 140 ALA C . 18280 1 156 . 1 1 34 34 ALA CA C 13 52.871 0.004 . 1 . . . . 140 ALA CA . 18280 1 157 . 1 1 34 34 ALA CB C 13 18.566 0.041 . 1 . . . . 140 ALA CB . 18280 1 158 . 1 1 34 34 ALA N N 15 124.808 0.003 . 1 . . . . 140 ALA N . 18280 1 159 . 1 1 35 35 ASN H H 1 8.276 0.004 . 1 . . . . 141 ASN H . 18280 1 160 . 1 1 35 35 ASN CA C 13 54.322 0.000 . 1 . . . . 141 ASN CA . 18280 1 161 . 1 1 35 35 ASN CB C 13 39.233 0.000 . 1 . . . . 141 ASN CB . 18280 1 162 . 1 1 35 35 ASN N N 15 117.417 0.021 . 1 . . . . 141 ASN N . 18280 1 163 . 1 1 36 36 ASN C C 13 176.100 0.000 . 1 . . . . 142 ASN C . 18280 1 164 . 1 1 36 36 ASN CA C 13 55.236 0.000 . 1 . . . . 142 ASN CA . 18280 1 165 . 1 1 36 36 ASN CB C 13 38.484 0.000 . 1 . . . . 142 ASN CB . 18280 1 166 . 1 1 37 37 ALA H H 1 8.231 0.001 . 1 . . . . 143 ALA H . 18280 1 167 . 1 1 37 37 ALA C C 13 179.804 0.000 . 1 . . . . 143 ALA C . 18280 1 168 . 1 1 37 37 ALA CA C 13 56.075 0.016 . 1 . . . . 143 ALA CA . 18280 1 169 . 1 1 37 37 ALA CB C 13 18.653 0.007 . 1 . . . . 143 ALA CB . 18280 1 170 . 1 1 37 37 ALA N N 15 122.336 0.007 . 1 . . . . 143 ALA N . 18280 1 171 . 1 1 38 38 LYS H H 1 8.496 0.001 . 1 . . . . 144 LYS H . 18280 1 172 . 1 1 38 38 LYS C C 13 177.899 0.000 . 1 . . . . 144 LYS C . 18280 1 173 . 1 1 38 38 LYS CA C 13 61.109 0.012 . 1 . . . . 144 LYS CA . 18280 1 174 . 1 1 38 38 LYS CB C 13 32.715 0.017 . 1 . . . . 144 LYS CB . 18280 1 175 . 1 1 38 38 LYS N N 15 115.944 0.004 . 1 . . . . 144 LYS N . 18280 1 176 . 1 1 39 39 ALA H H 1 7.733 0.001 . 1 . . . . 145 ALA H . 18280 1 177 . 1 1 39 39 ALA C C 13 181.234 0.000 . 1 . . . . 145 ALA C . 18280 1 178 . 1 1 39 39 ALA CA C 13 55.338 0.008 . 1 . . . . 145 ALA CA . 18280 1 179 . 1 1 39 39 ALA CB C 13 18.124 0.055 . 1 . . . . 145 ALA CB . 18280 1 180 . 1 1 39 39 ALA N N 15 121.104 0.012 . 1 . . . . 145 ALA N . 18280 1 181 . 1 1 40 40 VAL H H 1 8.234 0.001 . 1 . . . . 146 VAL H . 18280 1 182 . 1 1 40 40 VAL C C 13 178.077 0.000 . 1 . . . . 146 VAL C . 18280 1 183 . 1 1 40 40 VAL CA C 13 67.674 0.011 . 1 . . . . 146 VAL CA . 18280 1 184 . 1 1 40 40 VAL CB C 13 32.227 0.000 . 1 . . . . 146 VAL CB . 18280 1 185 . 1 1 40 40 VAL N N 15 120.773 0.010 . 1 . . . . 146 VAL N . 18280 1 186 . 1 1 41 41 VAL H H 1 8.445 0.005 . 1 . . . . 147 VAL H . 18280 1 187 . 1 1 41 41 VAL C C 13 177.081 0.000 . 1 . . . . 147 VAL C . 18280 1 188 . 1 1 41 41 VAL CA C 13 67.416 0.003 . 1 . . . . 147 VAL CA . 18280 1 189 . 1 1 41 41 VAL CB C 13 30.774 0.000 . 1 . . . . 147 VAL CB . 18280 1 190 . 1 1 41 41 VAL N N 15 117.380 0.006 . 1 . . . . 147 VAL N . 18280 1 191 . 1 1 42 42 LYS H H 1 8.329 0.004 . 1 . . . . 148 LYS H . 18280 1 192 . 1 1 42 42 LYS C C 13 179.068 0.000 . 1 . . . . 148 LYS C . 18280 1 193 . 1 1 42 42 LYS CA C 13 60.761 0.001 . 1 . . . . 148 LYS CA . 18280 1 194 . 1 1 42 42 LYS CB C 13 32.411 0.015 . 1 . . . . 148 LYS CB . 18280 1 195 . 1 1 42 42 LYS N N 15 119.164 0.012 . 1 . . . . 148 LYS N . 18280 1 196 . 1 1 43 43 THR H H 1 8.157 0.002 . 1 . . . . 149 THR H . 18280 1 197 . 1 1 43 43 THR C C 13 178.054 0.000 . 1 . . . . 149 THR C . 18280 1 198 . 1 1 43 43 THR CA C 13 67.528 0.008 . 1 . . . . 149 THR CA . 18280 1 199 . 1 1 43 43 THR CB C 13 68.262 0.000 . 1 . . . . 149 THR CB . 18280 1 200 . 1 1 43 43 THR N N 15 115.947 0.015 . 1 . . . . 149 THR N . 18280 1 201 . 1 1 44 44 PHE H H 1 9.020 0.002 . 1 . . . . 150 PHE H . 18280 1 202 . 1 1 44 44 PHE C C 13 177.413 0.000 . 1 . . . . 150 PHE C . 18280 1 203 . 1 1 44 44 PHE CA C 13 63.994 0.010 . 1 . . . . 150 PHE CA . 18280 1 204 . 1 1 44 44 PHE CB C 13 39.531 0.067 . 1 . . . . 150 PHE CB . 18280 1 205 . 1 1 44 44 PHE N N 15 126.802 0.008 . 1 . . . . 150 PHE N . 18280 1 206 . 1 1 45 45 HIS H H 1 9.047 0.003 . 1 . . . . 151 HIS H . 18280 1 207 . 1 1 45 45 HIS C C 13 178.774 0.000 . 1 . . . . 151 HIS C . 18280 1 208 . 1 1 45 45 HIS CA C 13 57.741 0.016 . 1 . . . . 151 HIS CA . 18280 1 209 . 1 1 45 45 HIS CB C 13 29.726 0.002 . 1 . . . . 151 HIS CB . 18280 1 210 . 1 1 45 45 HIS N N 15 117.467 0.013 . 1 . . . . 151 HIS N . 18280 1 211 . 1 1 46 46 GLU H H 1 8.542 0.012 . 1 . . . . 152 GLU H . 18280 1 212 . 1 1 46 46 GLU C C 13 178.745 0.000 . 1 . . . . 152 GLU C . 18280 1 213 . 1 1 46 46 GLU CA C 13 58.733 0.003 . 1 . . . . 152 GLU CA . 18280 1 214 . 1 1 46 46 GLU CB C 13 30.412 0.029 . 1 . . . . 152 GLU CB . 18280 1 215 . 1 1 46 46 GLU N N 15 116.129 0.034 . 1 . . . . 152 GLU N . 18280 1 216 . 1 1 47 47 THR H H 1 8.256 0.004 . 1 . . . . 153 THR H . 18280 1 217 . 1 1 47 47 THR C C 13 175.258 0.000 . 1 . . . . 153 THR C . 18280 1 218 . 1 1 47 47 THR CA C 13 66.612 0.002 . 1 . . . . 153 THR CA . 18280 1 219 . 1 1 47 47 THR CB C 13 68.888 0.035 . 1 . . . . 153 THR CB . 18280 1 220 . 1 1 47 47 THR N N 15 115.402 0.012 . 1 . . . . 153 THR N . 18280 1 221 . 1 1 48 48 LEU H H 1 8.174 0.010 . 1 . . . . 154 LEU H . 18280 1 222 . 1 1 48 48 LEU C C 13 175.503 0.000 . 1 . . . . 154 LEU C . 18280 1 223 . 1 1 48 48 LEU CA C 13 54.610 0.026 . 1 . . . . 154 LEU CA . 18280 1 224 . 1 1 48 48 LEU CB C 13 41.669 0.007 . 1 . . . . 154 LEU CB . 18280 1 225 . 1 1 48 48 LEU N N 15 116.915 0.042 . 1 . . . . 154 LEU N . 18280 1 226 . 1 1 49 49 ASP H H 1 7.402 0.006 . 1 . . . . 155 ASP H . 18280 1 227 . 1 1 49 49 ASP C C 13 173.404 0.000 . 1 . . . . 155 ASP C . 18280 1 228 . 1 1 49 49 ASP CA C 13 54.532 0.026 . 1 . . . . 155 ASP CA . 18280 1 229 . 1 1 49 49 ASP CB C 13 38.766 0.023 . 1 . . . . 155 ASP CB . 18280 1 230 . 1 1 49 49 ASP N N 15 117.963 0.053 . 1 . . . . 155 ASP N . 18280 1 231 . 1 1 50 50 CYS H H 1 8.521 0.005 . 1 . . . . 156 CYS H . 18280 1 232 . 1 1 50 50 CYS C C 13 170.659 0.000 . 1 . . . . 156 CYS C . 18280 1 233 . 1 1 50 50 CYS CA C 13 54.853 0.008 . 1 . . . . 156 CYS CA . 18280 1 234 . 1 1 50 50 CYS CB C 13 49.761 0.000 . 1 . . . . 156 CYS CB . 18280 1 235 . 1 1 50 50 CYS N N 15 114.773 0.036 . 1 . . . . 156 CYS N . 18280 1 236 . 1 1 51 51 CYS H H 1 8.654 0.003 . 1 . . . . 157 CYS H . 18280 1 237 . 1 1 51 51 CYS C C 13 172.660 0.000 . 1 . . . . 157 CYS C . 18280 1 238 . 1 1 51 51 CYS CA C 13 55.935 0.030 . 1 . . . . 157 CYS CA . 18280 1 239 . 1 1 51 51 CYS CB C 13 40.959 0.000 . 1 . . . . 157 CYS CB . 18280 1 240 . 1 1 51 51 CYS N N 15 116.518 0.030 . 1 . . . . 157 CYS N . 18280 1 241 . 1 1 52 52 GLY H H 1 7.001 0.006 . 1 . . . . 158 GLY H . 18280 1 242 . 1 1 52 52 GLY CA C 13 44.516 0.000 . 1 . . . . 158 GLY CA . 18280 1 243 . 1 1 52 52 GLY N N 15 114.633 0.009 . 1 . . . . 158 GLY N . 18280 1 244 . 1 1 54 54 SER C C 13 175.944 0.000 . 1 . . . . 160 SER C . 18280 1 245 . 1 1 54 54 SER CA C 13 60.468 0.000 . 1 . . . . 160 SER CA . 18280 1 246 . 1 1 54 54 SER CB C 13 62.857 0.000 . 1 . . . . 160 SER CB . 18280 1 247 . 1 1 55 55 THR H H 1 7.667 0.002 . 1 . . . . 161 THR H . 18280 1 248 . 1 1 55 55 THR C C 13 175.980 0.000 . 1 . . . . 161 THR C . 18280 1 249 . 1 1 55 55 THR CA C 13 62.936 0.007 . 1 . . . . 161 THR CA . 18280 1 250 . 1 1 55 55 THR CB C 13 68.485 0.004 . 1 . . . . 161 THR CB . 18280 1 251 . 1 1 55 55 THR N N 15 112.290 0.006 . 1 . . . . 161 THR N . 18280 1 252 . 1 1 56 56 LEU H H 1 7.364 0.008 . 1 . . . . 162 LEU H . 18280 1 253 . 1 1 56 56 LEU C C 13 178.395 0.000 . 1 . . . . 162 LEU C . 18280 1 254 . 1 1 56 56 LEU CA C 13 53.420 0.030 . 1 . . . . 162 LEU CA . 18280 1 255 . 1 1 56 56 LEU CB C 13 41.266 0.078 . 1 . . . . 162 LEU CB . 18280 1 256 . 1 1 56 56 LEU N N 15 124.206 0.014 . 1 . . . . 162 LEU N . 18280 1 257 . 1 1 57 57 THR H H 1 7.628 0.011 . 1 . . . . 163 THR H . 18280 1 258 . 1 1 57 57 THR C C 13 176.868 0.000 . 1 . . . . 163 THR C . 18280 1 259 . 1 1 57 57 THR CA C 13 64.872 0.003 . 1 . . . . 163 THR CA . 18280 1 260 . 1 1 57 57 THR CB C 13 68.895 0.016 . 1 . . . . 163 THR CB . 18280 1 261 . 1 1 57 57 THR N N 15 115.626 0.042 . 1 . . . . 163 THR N . 18280 1 262 . 1 1 58 58 ALA H H 1 8.720 0.004 . 1 . . . . 164 ALA H . 18280 1 263 . 1 1 58 58 ALA C C 13 179.029 0.000 . 1 . . . . 164 ALA C . 18280 1 264 . 1 1 58 58 ALA CA C 13 54.272 0.030 . 1 . . . . 164 ALA CA . 18280 1 265 . 1 1 58 58 ALA CB C 13 18.360 0.005 . 1 . . . . 164 ALA CB . 18280 1 266 . 1 1 58 58 ALA N N 15 123.507 0.022 . 1 . . . . 164 ALA N . 18280 1 267 . 1 1 59 59 LEU H H 1 7.876 0.011 . 1 . . . . 165 LEU H . 18280 1 268 . 1 1 59 59 LEU C C 13 177.809 0.000 . 1 . . . . 165 LEU C . 18280 1 269 . 1 1 59 59 LEU CA C 13 55.228 0.003 . 1 . . . . 165 LEU CA . 18280 1 270 . 1 1 59 59 LEU CB C 13 42.021 0.034 . 1 . . . . 165 LEU CB . 18280 1 271 . 1 1 59 59 LEU N N 15 115.463 0.020 . 1 . . . . 165 LEU N . 18280 1 272 . 1 1 60 60 THR H H 1 7.749 0.011 . 1 . . . . 166 THR H . 18280 1 273 . 1 1 60 60 THR C C 13 175.472 0.000 . 1 . . . . 166 THR C . 18280 1 274 . 1 1 60 60 THR CA C 13 67.185 0.036 . 1 . . . . 166 THR CA . 18280 1 275 . 1 1 60 60 THR N N 15 116.290 0.012 . 1 . . . . 166 THR N . 18280 1 276 . 1 1 61 61 THR H H 1 8.413 0.005 . 1 . . . . 167 THR H . 18280 1 277 . 1 1 61 61 THR C C 13 176.584 0.000 . 1 . . . . 167 THR C . 18280 1 278 . 1 1 61 61 THR CA C 13 66.473 0.001 . 1 . . . . 167 THR CA . 18280 1 279 . 1 1 61 61 THR CB C 13 68.426 0.017 . 1 . . . . 167 THR CB . 18280 1 280 . 1 1 61 61 THR N N 15 114.806 0.062 . 1 . . . . 167 THR N . 18280 1 281 . 1 1 62 62 SER H H 1 7.947 0.003 . 1 . . . . 168 SER H . 18280 1 282 . 1 1 62 62 SER C C 13 176.560 0.000 . 1 . . . . 168 SER C . 18280 1 283 . 1 1 62 62 SER CA C 13 61.910 0.004 . 1 . . . . 168 SER CA . 18280 1 284 . 1 1 62 62 SER CB C 13 63.114 0.007 . 1 . . . . 168 SER CB . 18280 1 285 . 1 1 62 62 SER N N 15 118.374 0.015 . 1 . . . . 168 SER N . 18280 1 286 . 1 1 63 63 VAL H H 1 8.315 0.003 . 1 . . . . 169 VAL H . 18280 1 287 . 1 1 63 63 VAL C C 13 177.687 0.000 . 1 . . . . 169 VAL C . 18280 1 288 . 1 1 63 63 VAL CA C 13 66.632 0.005 . 1 . . . . 169 VAL CA . 18280 1 289 . 1 1 63 63 VAL CB C 13 31.687 0.000 . 1 . . . . 169 VAL CB . 18280 1 290 . 1 1 63 63 VAL N N 15 123.930 0.027 . 1 . . . . 169 VAL N . 18280 1 291 . 1 1 64 64 LEU H H 1 7.956 0.003 . 1 . . . . 170 LEU H . 18280 1 292 . 1 1 64 64 LEU C C 13 181.205 0.000 . 1 . . . . 170 LEU C . 18280 1 293 . 1 1 64 64 LEU CA C 13 57.572 0.008 . 1 . . . . 170 LEU CA . 18280 1 294 . 1 1 64 64 LEU CB C 13 41.624 0.000 . 1 . . . . 170 LEU CB . 18280 1 295 . 1 1 64 64 LEU N N 15 119.646 0.019 . 1 . . . . 170 LEU N . 18280 1 296 . 1 1 65 65 LYS H H 1 8.292 0.005 . 1 . . . . 171 LYS H . 18280 1 297 . 1 1 65 65 LYS C C 13 177.410 0.000 . 1 . . . . 171 LYS C . 18280 1 298 . 1 1 65 65 LYS CA C 13 58.956 0.005 . 1 . . . . 171 LYS CA . 18280 1 299 . 1 1 65 65 LYS CB C 13 32.491 0.034 . 1 . . . . 171 LYS CB . 18280 1 300 . 1 1 65 65 LYS N N 15 120.957 0.008 . 1 . . . . 171 LYS N . 18280 1 301 . 1 1 66 66 ASN H H 1 7.577 0.002 . 1 . . . . 172 ASN H . 18280 1 302 . 1 1 66 66 ASN C C 13 173.829 0.000 . 1 . . . . 172 ASN C . 18280 1 303 . 1 1 66 66 ASN CA C 13 53.931 0.006 . 1 . . . . 172 ASN CA . 18280 1 304 . 1 1 66 66 ASN CB C 13 39.156 0.007 . 1 . . . . 172 ASN CB . 18280 1 305 . 1 1 66 66 ASN N N 15 114.352 0.009 . 1 . . . . 172 ASN N . 18280 1 306 . 1 1 67 67 ASN H H 1 8.103 0.002 . 1 . . . . 173 ASN H . 18280 1 307 . 1 1 67 67 ASN C C 13 175.538 0.000 . 1 . . . . 173 ASN C . 18280 1 308 . 1 1 67 67 ASN CA C 13 54.495 0.030 . 1 . . . . 173 ASN CA . 18280 1 309 . 1 1 67 67 ASN CB C 13 37.119 0.004 . 1 . . . . 173 ASN CB . 18280 1 310 . 1 1 67 67 ASN N N 15 115.263 0.004 . 1 . . . . 173 ASN N . 18280 1 311 . 1 1 68 68 LEU H H 1 7.604 0.001 . 1 . . . . 174 LEU H . 18280 1 312 . 1 1 68 68 LEU C C 13 177.523 0.000 . 1 . . . . 174 LEU C . 18280 1 313 . 1 1 68 68 LEU CA C 13 55.334 0.012 . 1 . . . . 174 LEU CA . 18280 1 314 . 1 1 68 68 LEU CB C 13 42.335 0.007 . 1 . . . . 174 LEU CB . 18280 1 315 . 1 1 68 68 LEU N N 15 112.572 0.009 . 1 . . . . 174 LEU N . 18280 1 316 . 1 1 69 69 CYS H H 1 8.649 0.008 . 1 . . . . 175 CYS H . 18280 1 317 . 1 1 69 69 CYS CA C 13 52.643 0.000 . 1 . . . . 175 CYS CA . 18280 1 318 . 1 1 69 69 CYS CB C 13 39.678 0.000 . 1 . . . . 175 CYS CB . 18280 1 319 . 1 1 69 69 CYS N N 15 119.194 0.022 . 1 . . . . 175 CYS N . 18280 1 320 . 1 1 70 70 PRO C C 13 177.028 0.000 . 1 . . . . 176 PRO C . 18280 1 321 . 1 1 70 70 PRO CA C 13 63.950 0.000 . 1 . . . . 176 PRO CA . 18280 1 322 . 1 1 70 70 PRO CB C 13 32.111 0.000 . 1 . . . . 176 PRO CB . 18280 1 323 . 1 1 71 71 SER H H 1 8.616 0.001 . 1 . . . . 177 SER H . 18280 1 324 . 1 1 71 71 SER C C 13 175.144 0.000 . 1 . . . . 177 SER C . 18280 1 325 . 1 1 71 71 SER CA C 13 58.808 0.013 . 1 . . . . 177 SER CA . 18280 1 326 . 1 1 71 71 SER CB C 13 63.562 0.000 . 1 . . . . 177 SER CB . 18280 1 327 . 1 1 71 71 SER N N 15 116.160 0.005 . 1 . . . . 177 SER N . 18280 1 328 . 1 1 72 72 GLY H H 1 8.320 0.001 . 1 . . . . 178 GLY H . 18280 1 329 . 1 1 72 72 GLY C C 13 174.326 0.000 . 1 . . . . 178 GLY C . 18280 1 330 . 1 1 72 72 GLY CA C 13 45.413 0.026 . 1 . . . . 178 GLY CA . 18280 1 331 . 1 1 72 72 GLY N N 15 110.811 0.007 . 1 . . . . 178 GLY N . 18280 1 332 . 1 1 73 73 SER H H 1 8.234 0.003 . 1 . . . . 179 SER H . 18280 1 333 . 1 1 73 73 SER C C 13 174.354 0.000 . 1 . . . . 179 SER C . 18280 1 334 . 1 1 73 73 SER CA C 13 58.955 0.010 . 1 . . . . 179 SER CA . 18280 1 335 . 1 1 73 73 SER CB C 13 63.813 0.009 . 1 . . . . 179 SER CB . 18280 1 336 . 1 1 73 73 SER N N 15 115.745 0.005 . 1 . . . . 179 SER N . 18280 1 337 . 1 1 74 74 ASN H H 1 8.493 0.001 . 1 . . . . 180 ASN H . 18280 1 338 . 1 1 74 74 ASN C C 13 174.805 0.000 . 1 . . . . 180 ASN C . 18280 1 339 . 1 1 74 74 ASN CA C 13 53.677 0.035 . 1 . . . . 180 ASN CA . 18280 1 340 . 1 1 74 74 ASN CB C 13 38.680 0.024 . 1 . . . . 180 ASN CB . 18280 1 341 . 1 1 74 74 ASN N N 15 119.652 0.003 . 1 . . . . 180 ASN N . 18280 1 342 . 1 1 75 75 ILE H H 1 7.876 0.000 . 1 . . . . 181 ILE H . 18280 1 343 . 1 1 75 75 ILE C C 13 176.429 0.000 . 1 . . . . 181 ILE C . 18280 1 344 . 1 1 75 75 ILE CA C 13 61.453 0.005 . 1 . . . . 181 ILE CA . 18280 1 345 . 1 1 75 75 ILE CB C 13 38.628 0.000 . 1 . . . . 181 ILE CB . 18280 1 346 . 1 1 75 75 ILE N N 15 119.498 0.002 . 1 . . . . 181 ILE N . 18280 1 347 . 1 1 76 76 ILE H H 1 8.096 0.001 . 1 . . . . 182 ILE H . 18280 1 348 . 1 1 76 76 ILE C C 13 176.572 0.000 . 1 . . . . 182 ILE C . 18280 1 349 . 1 1 76 76 ILE CA C 13 61.953 0.009 . 1 . . . . 182 ILE CA . 18280 1 350 . 1 1 76 76 ILE CB C 13 38.346 0.000 . 1 . . . . 182 ILE CB . 18280 1 351 . 1 1 76 76 ILE N N 15 123.527 0.007 . 1 . . . . 182 ILE N . 18280 1 352 . 1 1 77 77 SER H H 1 8.109 0.002 . 1 . . . . 183 SER H . 18280 1 353 . 1 1 77 77 SER C C 13 174.648 0.000 . 1 . . . . 183 SER C . 18280 1 354 . 1 1 77 77 SER CA C 13 59.046 0.010 . 1 . . . . 183 SER CA . 18280 1 355 . 1 1 77 77 SER CB C 13 63.572 0.022 . 1 . . . . 183 SER CB . 18280 1 356 . 1 1 77 77 SER N N 15 117.596 0.020 . 1 . . . . 183 SER N . 18280 1 357 . 1 1 78 78 ASN H H 1 8.206 0.004 . 1 . . . . 184 ASN H . 18280 1 358 . 1 1 78 78 ASN C C 13 175.216 0.000 . 1 . . . . 184 ASN C . 18280 1 359 . 1 1 78 78 ASN CA C 13 53.596 0.017 . 1 . . . . 184 ASN CA . 18280 1 360 . 1 1 78 78 ASN CB C 13 38.566 0.021 . 1 . . . . 184 ASN CB . 18280 1 361 . 1 1 78 78 ASN N N 15 119.274 0.007 . 1 . . . . 184 ASN N . 18280 1 362 . 1 1 79 79 LEU H H 1 7.871 0.001 . 1 . . . . 185 LEU H . 18280 1 363 . 1 1 79 79 LEU C C 13 177.265 0.000 . 1 . . . . 185 LEU C . 18280 1 364 . 1 1 79 79 LEU CA C 13 56.030 0.024 . 1 . . . . 185 LEU CA . 18280 1 365 . 1 1 79 79 LEU CB C 13 42.318 0.012 . 1 . . . . 185 LEU CB . 18280 1 366 . 1 1 79 79 LEU N N 15 121.089 0.007 . 1 . . . . 185 LEU N . 18280 1 367 . 1 1 80 80 PHE H H 1 7.996 0.001 . 1 . . . . 186 PHE H . 18280 1 368 . 1 1 80 80 PHE C C 13 175.687 0.000 . 1 . . . . 186 PHE C . 18280 1 369 . 1 1 80 80 PHE CA C 13 57.915 0.019 . 1 . . . . 186 PHE CA . 18280 1 370 . 1 1 80 80 PHE CB C 13 38.693 0.044 . 1 . . . . 186 PHE CB . 18280 1 371 . 1 1 80 80 PHE N N 15 119.169 0.023 . 1 . . . . 186 PHE N . 18280 1 372 . 1 1 81 81 LYS H H 1 7.733 0.005 . 1 . . . . 187 LYS H . 18280 1 373 . 1 1 81 81 LYS CA C 13 56.215 0.000 . 1 . . . . 187 LYS CA . 18280 1 374 . 1 1 81 81 LYS CB C 13 33.443 0.000 . 1 . . . . 187 LYS CB . 18280 1 375 . 1 1 81 81 LYS N N 15 121.788 0.031 . 1 . . . . 187 LYS N . 18280 1 376 . 1 1 87 87 LYS C C 13 178.806 0.000 . 1 . . . . 193 LYS C . 18280 1 377 . 1 1 87 87 LYS CA C 13 57.359 0.000 . 1 . . . . 193 LYS CA . 18280 1 378 . 1 1 87 87 LYS CB C 13 32.152 0.000 . 1 . . . . 193 LYS CB . 18280 1 379 . 1 1 88 88 ILE H H 1 8.257 0.003 . 1 . . . . 194 ILE H . 18280 1 380 . 1 1 88 88 ILE C C 13 177.362 0.000 . 1 . . . . 194 ILE C . 18280 1 381 . 1 1 88 88 ILE CA C 13 66.338 0.001 . 1 . . . . 194 ILE CA . 18280 1 382 . 1 1 88 88 ILE CB C 13 38.041 0.008 . 1 . . . . 194 ILE CB . 18280 1 383 . 1 1 88 88 ILE N N 15 120.544 0.006 . 1 . . . . 194 ILE N . 18280 1 384 . 1 1 89 89 ASP H H 1 7.962 0.003 . 1 . . . . 195 ASP H . 18280 1 385 . 1 1 89 89 ASP C C 13 179.895 0.000 . 1 . . . . 195 ASP C . 18280 1 386 . 1 1 89 89 ASP CA C 13 58.473 0.018 . 1 . . . . 195 ASP CA . 18280 1 387 . 1 1 89 89 ASP CB C 13 40.147 0.025 . 1 . . . . 195 ASP CB . 18280 1 388 . 1 1 89 89 ASP N N 15 120.444 0.006 . 1 . . . . 195 ASP N . 18280 1 389 . 1 1 90 90 ASP H H 1 8.589 0.002 . 1 . . . . 196 ASP H . 18280 1 390 . 1 1 90 90 ASP C C 13 178.260 0.000 . 1 . . . . 196 ASP C . 18280 1 391 . 1 1 90 90 ASP CA C 13 57.385 0.031 . 1 . . . . 196 ASP CA . 18280 1 392 . 1 1 90 90 ASP CB C 13 39.965 0.001 . 1 . . . . 196 ASP CB . 18280 1 393 . 1 1 90 90 ASP N N 15 121.085 0.010 . 1 . . . . 196 ASP N . 18280 1 394 . 1 1 91 91 LEU H H 1 8.205 0.003 . 1 . . . . 197 LEU H . 18280 1 395 . 1 1 91 91 LEU C C 13 177.320 0.000 . 1 . . . . 197 LEU C . 18280 1 396 . 1 1 91 91 LEU CA C 13 58.521 0.019 . 1 . . . . 197 LEU CA . 18280 1 397 . 1 1 91 91 LEU CB C 13 41.224 0.012 . 1 . . . . 197 LEU CB . 18280 1 398 . 1 1 91 91 LEU N N 15 124.544 0.008 . 1 . . . . 197 LEU N . 18280 1 399 . 1 1 92 92 PHE H H 1 7.402 0.002 . 1 . . . . 198 PHE H . 18280 1 400 . 1 1 92 92 PHE C C 13 175.819 0.000 . 1 . . . . 198 PHE C . 18280 1 401 . 1 1 92 92 PHE CA C 13 62.363 0.006 . 1 . . . . 198 PHE CA . 18280 1 402 . 1 1 92 92 PHE CB C 13 39.260 0.017 . 1 . . . . 198 PHE CB . 18280 1 403 . 1 1 92 92 PHE N N 15 111.751 0.030 . 1 . . . . 198 PHE N . 18280 1 404 . 1 1 93 93 SER H H 1 8.071 0.001 . 1 . . . . 199 SER H . 18280 1 405 . 1 1 93 93 SER C C 13 175.238 0.000 . 1 . . . . 199 SER C . 18280 1 406 . 1 1 93 93 SER CA C 13 58.603 0.007 . 1 . . . . 199 SER CA . 18280 1 407 . 1 1 93 93 SER CB C 13 64.219 0.022 . 1 . . . . 199 SER CB . 18280 1 408 . 1 1 93 93 SER N N 15 110.471 0.006 . 1 . . . . 199 SER N . 18280 1 409 . 1 1 94 94 GLY H H 1 7.992 0.002 . 1 . . . . 200 GLY H . 18280 1 410 . 1 1 94 94 GLY C C 13 173.806 0.000 . 1 . . . . 200 GLY C . 18280 1 411 . 1 1 94 94 GLY CA C 13 47.046 0.020 . 1 . . . . 200 GLY CA . 18280 1 412 . 1 1 94 94 GLY N N 15 110.303 0.011 . 1 . . . . 200 GLY N . 18280 1 413 . 1 1 95 95 LYS H H 1 8.353 0.002 . 1 . . . . 201 LYS H . 18280 1 414 . 1 1 95 95 LYS C C 13 175.744 0.000 . 1 . . . . 201 LYS C . 18280 1 415 . 1 1 95 95 LYS CA C 13 55.646 0.000 . 1 . . . . 201 LYS CA . 18280 1 416 . 1 1 95 95 LYS CB C 13 33.778 0.007 . 1 . . . . 201 LYS CB . 18280 1 417 . 1 1 95 95 LYS N N 15 116.832 0.009 . 1 . . . . 201 LYS N . 18280 1 418 . 1 1 96 96 LEU H H 1 6.971 0.009 . 1 . . . . 202 LEU H . 18280 1 419 . 1 1 96 96 LEU C C 13 175.744 0.000 . 1 . . . . 202 LEU C . 18280 1 420 . 1 1 96 96 LEU CA C 13 55.660 0.031 . 1 . . . . 202 LEU CA . 18280 1 421 . 1 1 96 96 LEU CB C 13 42.815 0.000 . 1 . . . . 202 LEU CB . 18280 1 422 . 1 1 96 96 LEU N N 15 120.865 0.008 . 1 . . . . 202 LEU N . 18280 1 423 . 1 1 97 97 HIS H H 1 8.366 0.009 . 1 . . . . 203 HIS H . 18280 1 424 . 1 1 97 97 HIS C C 13 175.458 0.000 . 1 . . . . 203 HIS C . 18280 1 425 . 1 1 97 97 HIS CA C 13 55.423 0.000 . 1 . . . . 203 HIS CA . 18280 1 426 . 1 1 97 97 HIS CB C 13 30.812 0.000 . 1 . . . . 203 HIS CB . 18280 1 427 . 1 1 97 97 HIS N N 15 122.022 0.044 . 1 . . . . 203 HIS N . 18280 1 stop_ save_