data_15551 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15551 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignments for Dok1 PTB domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-11-09 _Entry.Accession_date 2007-11-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Camilla Oxley . L. . 15551 2 Ioannis Vakonakis . . . 15551 3 Kate Wegener . L. . 15551 4 Iain Campbell . D. . 15551 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Oxford' . 15551 2 . 'IDC Group' . 15551 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15551 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 113 15551 '1H chemical shifts' 119 15551 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 5 . . 2012-11-08 2007-11-09 update author 'Change 89 GLN HE21 110.727 to NE2, 104 GLN HE21 111.331 to NE2' 15551 4 . . 2012-03-26 2007-11-09 update author 'Update chemical shift table and residue in entity' 15551 3 . . 2009-02-05 2007-11-09 update author 'Update chemical shift table and residue in entity' 15551 2 . . 2008-07-07 2007-11-09 update BMRB 'complete entry citation' 15551 1 . . 2008-01-09 2007-11-09 original author 'original release' 15551 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15551 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18156175 _Citation.Full_citation . _Citation.Title ; An integrin phosphorylation switch: the effect of beta3 integrin tail phosphorylation on DOK1 and talin binding. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 283 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5420 _Citation.Page_last 5426 _Citation.Year 2008 _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 Camilla Oxley . L. . 15551 1 2 Nicholas Anthis . J. . 15551 1 3 Edward Lowe . D. . 15551 1 4 Ioannis Vakonakis . . . 15551 1 5 Iain Campbell . D. . 15551 1 6 Kate Wegener . L. . 15551 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Dok1 15551 1 'integrin activation' 15551 1 'integrin cytoplasmic tail' 15551 1 'phosphotyrosine binding domains' 15551 1 talin 15551 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15551 _Assembly.ID 1 _Assembly.Name Dok1 _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 . _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 Dok1 1 $Dok1 A . yes native no no . . . 15551 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2v76 . . X-ray 1.6 'same construct' . 15551 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Dok1 _Entity.Sf_category entity _Entity.Sf_framecode Dok1 _Entity.Entry_ID 15551 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Dok1 _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 ; GPLGSQFWVTVQRTEAAERC GLHGSYVLRVEAERLTLLTV GAQSQILEPLLSWWYTLLRR YGRDKVMFSFEAGRRCPSGP GTFTFQTAQGNDIFQAVETA IHRQKAQG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'PTB domain (phosphotyrosine binding domain)' _Entity.Mutation none _Entity.EC_number none _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12087.7 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 BMRB 19672 . Dok1_PTB_domain . . . . . 93.52 101 99.01 99.01 6.66e-65 . . . . 15551 1 2 no PDB 2V76 . "Crystal Structure Of The Human Dok1 Ptb Domain" . . . . . 99.07 107 99.07 99.07 1.04e-69 . . . . 15551 1 3 no DBJ BAD96603 . "docking protein 1 variant [Homo sapiens]" . . . . . 97.22 481 99.05 99.05 1.44e-64 . . . . 15551 1 4 no DBJ BAG51595 . "unnamed protein product [Homo sapiens]" . . . . . 97.22 481 99.05 99.05 1.30e-64 . . . . 15551 1 5 no DBJ BAG58893 . "unnamed protein product [Homo sapiens]" . . . . . 97.22 470 99.05 99.05 5.79e-65 . . . . 15551 1 6 no DBJ BAJ17765 . "docking protein 1, 62kDa [synthetic construct]" . . . . . 97.22 481 99.05 99.05 1.19e-64 . . . . 15551 1 7 no GB AAB88182 . "similar to GAP binding protein p62do [Homo sapiens]" . . . . . 97.22 509 99.05 99.05 1.58e-64 . . . . 15551 1 8 no GB AAC51127 . "GAP binding protein p62dok [Homo sapiens]" . . . . . 97.22 481 99.05 99.05 1.19e-64 . . . . 15551 1 9 no GB AAI14441 . "Docking protein 1, 62kDa (downstream of tyrosine kinase 1) [Homo sapiens]" . . . . . 97.22 481 99.05 99.05 1.19e-64 . . . . 15551 1 10 no GB AAX93224 . "unknown [Homo sapiens]" . . . . . 97.22 481 99.05 99.05 1.19e-64 . . . . 15551 1 11 no GB AIC48651 . "DOK1, partial [synthetic construct]" . . . . . 97.22 481 99.05 99.05 1.19e-64 . . . . 15551 1 12 no REF NP_001184189 . "docking protein 1 isoform 2 [Homo sapiens]" . . . . . 97.22 342 99.05 99.05 2.41e-66 . . . . 15551 1 13 no REF NP_001372 . "docking protein 1 isoform 1 [Homo sapiens]" . . . . . 97.22 481 99.05 99.05 1.19e-64 . . . . 15551 1 14 no REF XP_001111248 . "PREDICTED: docking protein 1 isoform 2 [Macaca mulatta]" . . . . . 97.22 475 97.14 98.10 9.74e-64 . . . . 15551 1 15 no REF XP_001161802 . "PREDICTED: docking protein 1 isoform X1 [Pan troglodytes]" . . . . . 97.22 481 99.05 99.05 1.27e-64 . . . . 15551 1 16 no REF XP_002757635 . "PREDICTED: docking protein 1 isoform X1 [Callithrix jacchus]" . . . . . 97.22 478 97.14 98.10 1.44e-63 . . . . 15551 1 17 no SP Q99704 . "RecName: Full=Docking protein 1; AltName: Full=Downstream of tyrosine kinase 1; AltName: Full=p62(dok); AltName: Full=pp62" . . . . . 97.22 481 99.05 99.05 1.19e-64 . . . . 15551 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'adaptor protein' 15551 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 149 GLY . 15551 1 2 150 PRO . 15551 1 3 151 LEU . 15551 1 4 152 GLY . 15551 1 5 153 SER . 15551 1 6 154 GLN . 15551 1 7 155 PHE . 15551 1 8 156 TRP . 15551 1 9 157 VAL . 15551 1 10 158 THR . 15551 1 11 159 VAL . 15551 1 12 160 GLN . 15551 1 13 161 ARG . 15551 1 14 162 THR . 15551 1 15 163 GLU . 15551 1 16 164 ALA . 15551 1 17 165 ALA . 15551 1 18 166 GLU . 15551 1 19 167 ARG . 15551 1 20 168 CYS . 15551 1 21 169 GLY . 15551 1 22 170 LEU . 15551 1 23 171 HIS . 15551 1 24 172 GLY . 15551 1 25 173 SER . 15551 1 26 174 TYR . 15551 1 27 175 VAL . 15551 1 28 176 LEU . 15551 1 29 177 ARG . 15551 1 30 178 VAL . 15551 1 31 179 GLU . 15551 1 32 180 ALA . 15551 1 33 181 GLU . 15551 1 34 182 ARG . 15551 1 35 183 LEU . 15551 1 36 184 THR . 15551 1 37 185 LEU . 15551 1 38 186 LEU . 15551 1 39 187 THR . 15551 1 40 188 VAL . 15551 1 41 189 GLY . 15551 1 42 190 ALA . 15551 1 43 191 GLN . 15551 1 44 192 SER . 15551 1 45 193 GLN . 15551 1 46 194 ILE . 15551 1 47 195 LEU . 15551 1 48 196 GLU . 15551 1 49 197 PRO . 15551 1 50 198 LEU . 15551 1 51 199 LEU . 15551 1 52 200 SER . 15551 1 53 201 TRP . 15551 1 54 202 TRP . 15551 1 55 203 TYR . 15551 1 56 204 THR . 15551 1 57 205 LEU . 15551 1 58 206 LEU . 15551 1 59 207 ARG . 15551 1 60 208 ARG . 15551 1 61 209 TYR . 15551 1 62 210 GLY . 15551 1 63 211 ARG . 15551 1 64 212 ASP . 15551 1 65 213 LYS . 15551 1 66 214 VAL . 15551 1 67 215 MET . 15551 1 68 216 PHE . 15551 1 69 217 SER . 15551 1 70 218 PHE . 15551 1 71 219 GLU . 15551 1 72 220 ALA . 15551 1 73 221 GLY . 15551 1 74 222 ARG . 15551 1 75 223 ARG . 15551 1 76 224 CYS . 15551 1 77 225 PRO . 15551 1 78 226 SER . 15551 1 79 227 GLY . 15551 1 80 228 PRO . 15551 1 81 229 GLY . 15551 1 82 230 THR . 15551 1 83 231 PHE . 15551 1 84 232 THR . 15551 1 85 233 PHE . 15551 1 86 234 GLN . 15551 1 87 235 THR . 15551 1 88 236 ALA . 15551 1 89 237 GLN . 15551 1 90 238 GLY . 15551 1 91 239 ASN . 15551 1 92 240 ASP . 15551 1 93 241 ILE . 15551 1 94 242 PHE . 15551 1 95 243 GLN . 15551 1 96 244 ALA . 15551 1 97 245 VAL . 15551 1 98 246 GLU . 15551 1 99 247 THR . 15551 1 100 248 ALA . 15551 1 101 249 ILE . 15551 1 102 250 HIS . 15551 1 103 251 ARG . 15551 1 104 252 GLN . 15551 1 105 253 LYS . 15551 1 106 254 ALA . 15551 1 107 255 GLN . 15551 1 108 256 GLY . 15551 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 15551 1 . PRO 2 2 15551 1 . LEU 3 3 15551 1 . GLY 4 4 15551 1 . SER 5 5 15551 1 . GLN 6 6 15551 1 . PHE 7 7 15551 1 . TRP 8 8 15551 1 . VAL 9 9 15551 1 . THR 10 10 15551 1 . VAL 11 11 15551 1 . GLN 12 12 15551 1 . ARG 13 13 15551 1 . THR 14 14 15551 1 . GLU 15 15 15551 1 . ALA 16 16 15551 1 . ALA 17 17 15551 1 . GLU 18 18 15551 1 . ARG 19 19 15551 1 . CYS 20 20 15551 1 . GLY 21 21 15551 1 . LEU 22 22 15551 1 . HIS 23 23 15551 1 . GLY 24 24 15551 1 . SER 25 25 15551 1 . TYR 26 26 15551 1 . VAL 27 27 15551 1 . LEU 28 28 15551 1 . ARG 29 29 15551 1 . VAL 30 30 15551 1 . GLU 31 31 15551 1 . ALA 32 32 15551 1 . GLU 33 33 15551 1 . ARG 34 34 15551 1 . LEU 35 35 15551 1 . THR 36 36 15551 1 . LEU 37 37 15551 1 . LEU 38 38 15551 1 . THR 39 39 15551 1 . VAL 40 40 15551 1 . GLY 41 41 15551 1 . ALA 42 42 15551 1 . GLN 43 43 15551 1 . SER 44 44 15551 1 . GLN 45 45 15551 1 . ILE 46 46 15551 1 . LEU 47 47 15551 1 . GLU 48 48 15551 1 . PRO 49 49 15551 1 . LEU 50 50 15551 1 . LEU 51 51 15551 1 . SER 52 52 15551 1 . TRP 53 53 15551 1 . TRP 54 54 15551 1 . TYR 55 55 15551 1 . THR 56 56 15551 1 . LEU 57 57 15551 1 . LEU 58 58 15551 1 . ARG 59 59 15551 1 . ARG 60 60 15551 1 . TYR 61 61 15551 1 . GLY 62 62 15551 1 . ARG 63 63 15551 1 . ASP 64 64 15551 1 . LYS 65 65 15551 1 . VAL 66 66 15551 1 . MET 67 67 15551 1 . PHE 68 68 15551 1 . SER 69 69 15551 1 . PHE 70 70 15551 1 . GLU 71 71 15551 1 . ALA 72 72 15551 1 . GLY 73 73 15551 1 . ARG 74 74 15551 1 . ARG 75 75 15551 1 . CYS 76 76 15551 1 . PRO 77 77 15551 1 . SER 78 78 15551 1 . GLY 79 79 15551 1 . PRO 80 80 15551 1 . GLY 81 81 15551 1 . THR 82 82 15551 1 . PHE 83 83 15551 1 . THR 84 84 15551 1 . PHE 85 85 15551 1 . GLN 86 86 15551 1 . THR 87 87 15551 1 . ALA 88 88 15551 1 . GLN 89 89 15551 1 . GLY 90 90 15551 1 . ASN 91 91 15551 1 . ASP 92 92 15551 1 . ILE 93 93 15551 1 . PHE 94 94 15551 1 . GLN 95 95 15551 1 . ALA 96 96 15551 1 . VAL 97 97 15551 1 . GLU 98 98 15551 1 . THR 99 99 15551 1 . ALA 100 100 15551 1 . ILE 101 101 15551 1 . HIS 102 102 15551 1 . ARG 103 103 15551 1 . GLN 104 104 15551 1 . LYS 105 105 15551 1 . ALA 106 106 15551 1 . GLN 107 107 15551 1 . GLY 108 108 15551 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 15551 _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 $Dok1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15551 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 15551 _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 $Dok1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pGEX 6P2' . . . . . . 15551 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15551 _Sample.ID 1 _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 'Dok1 (pH 6.1)' '[U-100% 13C; U-100% 15N]' . . 1 $Dok1 . . 1 . . mM . . . . 15551 1 2 PBS . . . . . . . 50 . . mM . . . . 15551 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 15551 1 4 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 15551 1 5 D2O . . . . . . . 5 . . % . . . . 15551 1 6 Azide 'natural abundance' . . . . . . 10 . . % . . . . 15551 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 15551 _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' 100 . mM 15551 1 pH 6.1 . pH 15551 1 pressure 1 . atm 15551 1 temperature 298 . K 15551 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15551 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15551 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15551 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 15551 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Home build consoles controlled by GE/Bruker Omega software & computers' _NMR_spectrometer.Manufacturer 'Home build' _NMR_spectrometer.Model 'Home build' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 15551 _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 'Home build' 'Home build' . 600 'Home build consoles controlled by GE/Bruker Omega software & computers' . . 15551 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 15551 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15551 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15551 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15551 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15551 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 15551 _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' . . . 15551 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 8.492 . . 1 . . . . 151 LEU H . 15551 1 2 . 1 1 3 3 LEU N N 15 121.589 . . 1 . . . . 151 LEU N . 15551 1 3 . 1 1 4 4 GLY H H 1 8.042 . . 1 . . . . 152 GLY H . 15551 1 4 . 1 1 4 4 GLY N N 15 108.377 . . 1 . . . . 152 GLY N . 15551 1 5 . 1 1 5 5 SER H H 1 8.072 . . 1 . . . . 153 SER H . 15551 1 6 . 1 1 5 5 SER N N 15 115.642 . . 1 . . . . 153 SER N . 15551 1 7 . 1 1 6 6 GLN H H 1 7.835 . . 1 . . . . 154 GLN H . 15551 1 8 . 1 1 6 6 GLN HE21 H 1 7.37 . . 2 . . . . 154 GLN HE21 . 15551 1 9 . 1 1 6 6 GLN HE22 H 1 6.712 . . 2 . . . . 154 GLN HE22 . 15551 1 10 . 1 1 6 6 GLN N N 15 119.418 . . 1 . . . . 154 GLN N . 15551 1 11 . 1 1 6 6 GLN NE2 N 15 110.345 . . 1 . . . . 154 GLN NE2 . 15551 1 12 . 1 1 7 7 PHE H H 1 8.692 . . 1 . . . . 155 PHE H . 15551 1 13 . 1 1 7 7 PHE N N 15 119.875 . . 1 . . . . 155 PHE N . 15551 1 14 . 1 1 8 8 TRP H H 1 9.483 . . 1 . . . . 156 TRP H . 15551 1 15 . 1 1 8 8 TRP HE1 H 1 10.025 . . 1 . . . . 156 TRP HE1 . 15551 1 16 . 1 1 8 8 TRP N N 15 126.666 . . 1 . . . . 156 TRP N . 15551 1 17 . 1 1 8 8 TRP NE1 N 15 128.149 . . 1 . . . . 156 TRP NE1 . 15551 1 18 . 1 1 9 9 VAL H H 1 9.333 . . 1 . . . . 157 VAL H . 15551 1 19 . 1 1 9 9 VAL N N 15 118.931 . . 1 . . . . 157 VAL N . 15551 1 20 . 1 1 10 10 THR H H 1 8.037 . . 1 . . . . 158 THR H . 15551 1 21 . 1 1 10 10 THR N N 15 115.313 . . 1 . . . . 158 THR N . 15551 1 22 . 1 1 11 11 VAL H H 1 9.027 . . 1 . . . . 159 VAL H . 15551 1 23 . 1 1 11 11 VAL N N 15 128.198 . . 1 . . . . 159 VAL N . 15551 1 24 . 1 1 12 12 GLN H H 1 8.459 . . 1 . . . . 160 GLN H . 15551 1 25 . 1 1 12 12 GLN HE21 H 1 7.194 . . 2 . . . . 160 GLN HE21 . 15551 1 26 . 1 1 12 12 GLN HE22 H 1 6.816 . . 2 . . . . 160 GLN HE22 . 15551 1 27 . 1 1 12 12 GLN N N 15 128.255 . . 1 . . . . 160 GLN N . 15551 1 28 . 1 1 12 12 GLN NE2 N 15 111.436 . . 1 . . . . 160 GLN NE2 . 15551 1 29 . 1 1 13 13 ARG H H 1 8.644 . . 1 . . . . 161 ARG H . 15551 1 30 . 1 1 13 13 ARG N N 15 124.998 . . 1 . . . . 161 ARG N . 15551 1 31 . 1 1 14 14 THR H H 1 7.089 . . 1 . . . . 162 THR H . 15551 1 32 . 1 1 14 14 THR N N 15 115.721 . . 1 . . . . 162 THR N . 15551 1 33 . 1 1 15 15 GLU H H 1 9.139 . . 1 . . . . 163 GLU H . 15551 1 34 . 1 1 15 15 GLU N N 15 122.806 . . 1 . . . . 163 GLU N . 15551 1 35 . 1 1 16 16 ALA H H 1 8.336 . . 1 . . . . 164 ALA H . 15551 1 36 . 1 1 16 16 ALA N N 15 120.99 . . 1 . . . . 164 ALA N . 15551 1 37 . 1 1 17 17 ALA H H 1 7.079 . . 1 . . . . 165 ALA H . 15551 1 38 . 1 1 17 17 ALA N N 15 119.335 . . 1 . . . . 165 ALA N . 15551 1 39 . 1 1 18 18 GLU H H 1 8.189 . . 1 . . . . 166 GLU H . 15551 1 40 . 1 1 18 18 GLU N N 15 117.389 . . 1 . . . . 166 GLU N . 15551 1 41 . 1 1 19 19 ARG H H 1 8.34 . . 1 . . . . 167 ARG H . 15551 1 42 . 1 1 19 19 ARG N N 15 122.587 . . 1 . . . . 167 ARG N . 15551 1 43 . 1 1 20 20 CYS H H 1 7.664 . . 1 . . . . 168 CYS H . 15551 1 44 . 1 1 20 20 CYS N N 15 113.427 . . 1 . . . . 168 CYS N . 15551 1 45 . 1 1 21 21 GLY H H 1 7.887 . . 1 . . . . 169 GLY H . 15551 1 46 . 1 1 21 21 GLY N N 15 109.315 . . 1 . . . . 169 GLY N . 15551 1 47 . 1 1 22 22 LEU H H 1 8.276 . . 1 . . . . 170 LEU H . 15551 1 48 . 1 1 22 22 LEU N N 15 118.091 . . 1 . . . . 170 LEU N . 15551 1 49 . 1 1 23 23 HIS H H 1 8.912 . . 1 . . . . 171 HIS H . 15551 1 50 . 1 1 23 23 HIS N N 15 119.97 . . 1 . . . . 171 HIS N . 15551 1 51 . 1 1 24 24 GLY H H 1 9.33 . . 1 . . . . 172 GLY H . 15551 1 52 . 1 1 24 24 GLY N N 15 113.477 . . 1 . . . . 172 GLY N . 15551 1 53 . 1 1 25 25 SER H H 1 8.189 . . 1 . . . . 173 SER H . 15551 1 54 . 1 1 25 25 SER N N 15 117.002 . . 1 . . . . 173 SER N . 15551 1 55 . 1 1 26 26 TYR H H 1 8.979 . . 1 . . . . 174 TYR H . 15551 1 56 . 1 1 26 26 TYR N N 15 120.459 . . 1 . . . . 174 TYR N . 15551 1 57 . 1 1 27 27 VAL H H 1 8.282 . . 1 . . . . 175 VAL H . 15551 1 58 . 1 1 27 27 VAL N N 15 118.409 . . 1 . . . . 175 VAL N . 15551 1 59 . 1 1 28 28 LEU H H 1 9.418 . . 1 . . . . 176 LEU H . 15551 1 60 . 1 1 28 28 LEU N N 15 129.254 . . 1 . . . . 176 LEU N . 15551 1 61 . 1 1 29 29 ARG H H 1 9.841 . . 1 . . . . 177 ARG H . 15551 1 62 . 1 1 29 29 ARG N N 15 128.619 . . 1 . . . . 177 ARG N . 15551 1 63 . 1 1 30 30 VAL H H 1 8.926 . . 1 . . . . 178 VAL H . 15551 1 64 . 1 1 30 30 VAL N N 15 128.836 . . 1 . . . . 178 VAL N . 15551 1 65 . 1 1 31 31 GLU H H 1 8.215 . . 1 . . . . 179 GLU H . 15551 1 66 . 1 1 31 31 GLU N N 15 125.568 . . 1 . . . . 179 GLU N . 15551 1 67 . 1 1 32 32 ALA H H 1 8.725 . . 1 . . . . 180 ALA H . 15551 1 68 . 1 1 32 32 ALA N N 15 121.807 . . 1 . . . . 180 ALA N . 15551 1 69 . 1 1 33 33 GLU H H 1 8.377 . . 1 . . . . 181 GLU H . 15551 1 70 . 1 1 33 33 GLU N N 15 108.665 . . 1 . . . . 181 GLU N . 15551 1 71 . 1 1 34 34 ARG H H 1 6.683 . . 1 . . . . 182 ARG H . 15551 1 72 . 1 1 34 34 ARG N N 15 116.878 . . 1 . . . . 182 ARG N . 15551 1 73 . 1 1 35 35 LEU H H 1 7.655 . . 1 . . . . 183 LEU H . 15551 1 74 . 1 1 35 35 LEU N N 15 117.403 . . 1 . . . . 183 LEU N . 15551 1 75 . 1 1 36 36 THR H H 1 9.142 . . 1 . . . . 184 THR H . 15551 1 76 . 1 1 36 36 THR N N 15 119.716 . . 1 . . . . 184 THR N . 15551 1 77 . 1 1 37 37 LEU H H 1 9.352 . . 1 . . . . 185 LEU H . 15551 1 78 . 1 1 37 37 LEU N N 15 129.724 . . 1 . . . . 185 LEU N . 15551 1 79 . 1 1 38 38 LEU H H 1 9.996 . . 1 . . . . 186 LEU H . 15551 1 80 . 1 1 38 38 LEU N N 15 127.095 . . 1 . . . . 186 LEU N . 15551 1 81 . 1 1 39 39 THR H H 1 8.689 . . 1 . . . . 187 THR H . 15551 1 82 . 1 1 39 39 THR N N 15 113.589 . . 1 . . . . 187 THR N . 15551 1 83 . 1 1 40 40 VAL H H 1 8.103 . . 1 . . . . 188 VAL H . 15551 1 84 . 1 1 40 40 VAL N N 15 122.067 . . 1 . . . . 188 VAL N . 15551 1 85 . 1 1 41 41 GLY H H 1 8.842 . . 1 . . . . 189 GLY H . 15551 1 86 . 1 1 41 41 GLY N N 15 115.287 . . 1 . . . . 189 GLY N . 15551 1 87 . 1 1 42 42 ALA H H 1 8.731 . . 1 . . . . 190 ALA H . 15551 1 88 . 1 1 42 42 ALA N N 15 125.713 . . 1 . . . . 190 ALA N . 15551 1 89 . 1 1 43 43 GLN H H 1 8.368 . . 1 . . . . 191 GLN H . 15551 1 90 . 1 1 43 43 GLN HE21 H 1 7.565 . . 2 . . . . 191 GLN HE21 . 15551 1 91 . 1 1 43 43 GLN HE22 H 1 6.882 . . 2 . . . . 191 GLN HE22 . 15551 1 92 . 1 1 43 43 GLN N N 15 114.847 . . 1 . . . . 191 GLN N . 15551 1 93 . 1 1 43 43 GLN NE2 N 15 112.453 . . 1 . . . . 191 GLN NE2 . 15551 1 94 . 1 1 44 44 SER H H 1 8.271 . . 1 . . . . 192 SER H . 15551 1 95 . 1 1 44 44 SER N N 15 113.997 . . 1 . . . . 192 SER N . 15551 1 96 . 1 1 45 45 GLN H H 1 8.384 . . 1 . . . . 193 GLN H . 15551 1 97 . 1 1 45 45 GLN HE21 H 1 7.488 . . 2 . . . . 193 GLN HE21 . 15551 1 98 . 1 1 45 45 GLN HE22 H 1 6.874 . . 2 . . . . 193 GLN HE22 . 15551 1 99 . 1 1 45 45 GLN N N 15 117.051 . . 1 . . . . 193 GLN N . 15551 1 100 . 1 1 45 45 GLN NE2 N 15 112.875 . . 1 . . . . 193 GLN NE2 . 15551 1 101 . 1 1 46 46 ILE H H 1 8.01 . . 1 . . . . 194 ILE H . 15551 1 102 . 1 1 46 46 ILE N N 15 119.181 . . 1 . . . . 194 ILE N . 15551 1 103 . 1 1 47 47 LEU H H 1 8.396 . . 1 . . . . 195 LEU H . 15551 1 104 . 1 1 47 47 LEU N N 15 125.735 . . 1 . . . . 195 LEU N . 15551 1 105 . 1 1 50 50 LEU H H 1 9.334 . . 1 . . . . 198 LEU H . 15551 1 106 . 1 1 50 50 LEU N N 15 125.335 . . 1 . . . . 198 LEU N . 15551 1 107 . 1 1 51 51 LEU H H 1 7.17 . . 1 . . . . 199 LEU H . 15551 1 108 . 1 1 51 51 LEU N N 15 117.312 . . 1 . . . . 199 LEU N . 15551 1 109 . 1 1 52 52 SER H H 1 7.48 . . 1 . . . . 200 SER H . 15551 1 110 . 1 1 52 52 SER N N 15 112.636 . . 1 . . . . 200 SER N . 15551 1 111 . 1 1 53 53 TRP H H 1 9.496 . . 1 . . . . 201 TRP H . 15551 1 112 . 1 1 53 53 TRP HE1 H 1 9.28 . . 1 . . . . 201 TRP HE1 . 15551 1 113 . 1 1 53 53 TRP N N 15 123.482 . . 1 . . . . 201 TRP N . 15551 1 114 . 1 1 53 53 TRP NE1 N 15 127.434 . . 1 . . . . 201 TRP NE1 . 15551 1 115 . 1 1 55 55 TYR H H 1 7.508 . . 1 . . . . 203 TYR H . 15551 1 116 . 1 1 55 55 TYR N N 15 123.79 . . 1 . . . . 203 TYR N . 15551 1 117 . 1 1 56 56 THR H H 1 8.04 . . 1 . . . . 204 THR H . 15551 1 118 . 1 1 56 56 THR N N 15 106.758 . . 1 . . . . 204 THR N . 15551 1 119 . 1 1 57 57 LEU H H 1 7.558 . . 1 . . . . 205 LEU H . 15551 1 120 . 1 1 57 57 LEU N N 15 118.458 . . 1 . . . . 205 LEU N . 15551 1 121 . 1 1 58 58 LEU H H 1 7.503 . . 1 . . . . 206 LEU H . 15551 1 122 . 1 1 58 58 LEU N N 15 119.642 . . 1 . . . . 206 LEU N . 15551 1 123 . 1 1 59 59 ARG H H 1 9.093 . . 1 . . . . 207 ARG H . 15551 1 124 . 1 1 59 59 ARG N N 15 121.191 . . 1 . . . . 207 ARG N . 15551 1 125 . 1 1 60 60 ARG H H 1 7.541 . . 1 . . . . 208 ARG H . 15551 1 126 . 1 1 60 60 ARG N N 15 111.778 . . 1 . . . . 208 ARG N . 15551 1 127 . 1 1 61 61 TYR H H 1 7.843 . . 1 . . . . 209 TYR H . 15551 1 128 . 1 1 61 61 TYR N N 15 115.834 . . 1 . . . . 209 TYR N . 15551 1 129 . 1 1 62 62 GLY H H 1 8.972 . . 1 . . . . 210 GLY H . 15551 1 130 . 1 1 62 62 GLY N N 15 107.087 . . 1 . . . . 210 GLY N . 15551 1 131 . 1 1 63 63 ARG H H 1 8.239 . . 1 . . . . 211 ARG H . 15551 1 132 . 1 1 63 63 ARG N N 15 115.563 . . 1 . . . . 211 ARG N . 15551 1 133 . 1 1 64 64 ASP H H 1 8.883 . . 1 . . . . 212 ASP H . 15551 1 134 . 1 1 64 64 ASP N N 15 122.647 . . 1 . . . . 212 ASP N . 15551 1 135 . 1 1 65 65 LYS H H 1 8.143 . . 1 . . . . 213 LYS H . 15551 1 136 . 1 1 65 65 LYS N N 15 115.247 . . 1 . . . . 213 LYS N . 15551 1 137 . 1 1 66 66 VAL H H 1 8.929 . . 1 . . . . 214 VAL H . 15551 1 138 . 1 1 66 66 VAL N N 15 112.24 . . 1 . . . . 214 VAL N . 15551 1 139 . 1 1 67 67 MET H H 1 8.381 . . 1 . . . . 215 MET H . 15551 1 140 . 1 1 67 67 MET N N 15 120.814 . . 1 . . . . 215 MET N . 15551 1 141 . 1 1 68 68 PHE H H 1 8.848 . . 1 . . . . 216 PHE H . 15551 1 142 . 1 1 68 68 PHE N N 15 118.786 . . 1 . . . . 216 PHE N . 15551 1 143 . 1 1 69 69 SER H H 1 8.316 . . 1 . . . . 217 SER H . 15551 1 144 . 1 1 69 69 SER N N 15 121.782 . . 1 . . . . 217 SER N . 15551 1 145 . 1 1 70 70 PHE H H 1 8.624 . . 1 . . . . 218 PHE H . 15551 1 146 . 1 1 70 70 PHE N N 15 118.008 . . 1 . . . . 218 PHE N . 15551 1 147 . 1 1 71 71 GLU H H 1 8.478 . . 1 . . . . 219 GLU H . 15551 1 148 . 1 1 71 71 GLU N N 15 119.192 . . 1 . . . . 219 GLU N . 15551 1 149 . 1 1 72 72 ALA H H 1 9.743 . . 1 . . . . 220 ALA H . 15551 1 150 . 1 1 72 72 ALA N N 15 131.141 . . 1 . . . . 220 ALA N . 15551 1 151 . 1 1 73 73 GLY H H 1 8.365 . . 1 . . . . 221 GLY H . 15551 1 152 . 1 1 73 73 GLY N N 15 109.35 . . 1 . . . . 221 GLY N . 15551 1 153 . 1 1 74 74 ARG H H 1 8.959 . . 1 . . . . 222 ARG H . 15551 1 154 . 1 1 74 74 ARG N N 15 117.108 . . 1 . . . . 222 ARG N . 15551 1 155 . 1 1 75 75 ARG H H 1 8.576 . . 1 . . . . 223 ARG H . 15551 1 156 . 1 1 75 75 ARG N N 15 115.506 . . 1 . . . . 223 ARG N . 15551 1 157 . 1 1 76 76 CYS H H 1 7.603 . . 1 . . . . 224 CYS H . 15551 1 158 . 1 1 76 76 CYS N N 15 118.443 . . 1 . . . . 224 CYS N . 15551 1 159 . 1 1 78 78 SER H H 1 8.148 . . 1 . . . . 226 SER H . 15551 1 160 . 1 1 78 78 SER N N 15 108.978 . . 1 . . . . 226 SER N . 15551 1 161 . 1 1 79 79 GLY H H 1 8.123 . . 1 . . . . 227 GLY H . 15551 1 162 . 1 1 79 79 GLY N N 15 111.488 . . 1 . . . . 227 GLY N . 15551 1 163 . 1 1 81 81 GLY H H 1 7.988 . . 1 . . . . 229 GLY H . 15551 1 164 . 1 1 81 81 GLY N N 15 104.962 . . 1 . . . . 229 GLY N . 15551 1 165 . 1 1 82 82 THR H H 1 8.064 . . 1 . . . . 230 THR H . 15551 1 166 . 1 1 82 82 THR N N 15 116.463 . . 1 . . . . 230 THR N . 15551 1 167 . 1 1 83 83 PHE H H 1 8.811 . . 1 . . . . 231 PHE H . 15551 1 168 . 1 1 83 83 PHE N N 15 128.195 . . 1 . . . . 231 PHE N . 15551 1 169 . 1 1 84 84 THR H H 1 9.423 . . 1 . . . . 232 THR H . 15551 1 170 . 1 1 84 84 THR N N 15 120.304 . . 1 . . . . 232 THR N . 15551 1 171 . 1 1 85 85 PHE H H 1 9.375 . . 1 . . . . 233 PHE H . 15551 1 172 . 1 1 85 85 PHE N N 15 123.584 . . 1 . . . . 233 PHE N . 15551 1 173 . 1 1 86 86 GLN H H 1 9.747 . . 1 . . . . 234 GLN H . 15551 1 174 . 1 1 86 86 GLN HE21 H 1 8.18 . . 2 . . . . 234 GLN HE21 . 15551 1 175 . 1 1 86 86 GLN HE22 H 1 7.388 . . 2 . . . . 234 GLN HE22 . 15551 1 176 . 1 1 86 86 GLN N N 15 123.979 . . 1 . . . . 234 GLN N . 15551 1 177 . 1 1 86 86 GLN NE2 N 15 113.915 . . 1 . . . . 234 GLN NE2 . 15551 1 178 . 1 1 87 87 THR H H 1 8.419 . . 1 . . . . 235 THR H . 15551 1 179 . 1 1 87 87 THR N N 15 122.015 . . 1 . . . . 235 THR N . 15551 1 180 . 1 1 88 88 ALA H H 1 9.092 . . 1 . . . . 236 ALA H . 15551 1 181 . 1 1 88 88 ALA N N 15 129.832 . . 1 . . . . 236 ALA N . 15551 1 182 . 1 1 89 89 GLN H H 1 9.529 . . 1 . . . . 237 GLN H . 15551 1 183 . 1 1 89 89 GLN NE2 N 15 110.727 . . 1 . . . . 237 GLN HE21 . 15551 1 184 . 1 1 89 89 GLN N N 15 120.86 . . 1 . . . . 237 GLN N . 15551 1 185 . 1 1 90 90 GLY H H 1 9.169 . . 1 . . . . 238 GLY H . 15551 1 186 . 1 1 90 90 GLY N N 15 111.664 . . 1 . . . . 238 GLY N . 15551 1 187 . 1 1 91 91 ASN H H 1 9.109 . . 1 . . . . 239 ASN H . 15551 1 188 . 1 1 91 91 ASN HD21 H 1 7.885 . . 2 . . . . 239 ASN HD21 . 15551 1 189 . 1 1 91 91 ASN HD22 H 1 7.01 . . 2 . . . . 239 ASN HD22 . 15551 1 190 . 1 1 91 91 ASN N N 15 118.781 . . 1 . . . . 239 ASN N . 15551 1 191 . 1 1 91 91 ASN ND2 N 15 114.618 . . 1 . . . . 239 ASN ND2 . 15551 1 192 . 1 1 92 92 ASP H H 1 7.667 . . 1 . . . . 240 ASP H . 15551 1 193 . 1 1 92 92 ASP N N 15 120.615 . . 1 . . . . 240 ASP N . 15551 1 194 . 1 1 93 93 ILE H H 1 7.804 . . 1 . . . . 241 ILE H . 15551 1 195 . 1 1 93 93 ILE N N 15 121.036 . . 1 . . . . 241 ILE N . 15551 1 196 . 1 1 94 94 PHE H H 1 8.307 . . 1 . . . . 242 PHE H . 15551 1 197 . 1 1 94 94 PHE N N 15 118.669 . . 1 . . . . 242 PHE N . 15551 1 198 . 1 1 95 95 GLN H H 1 8.492 . . 1 . . . . 243 GLN H . 15551 1 199 . 1 1 95 95 GLN HE21 H 1 7.41 . . 2 . . . . 243 GLN HE21 . 15551 1 200 . 1 1 95 95 GLN HE22 H 1 6.991 . . 2 . . . . 243 GLN HE22 . 15551 1 201 . 1 1 95 95 GLN N N 15 116.219 . . 1 . . . . 243 GLN N . 15551 1 202 . 1 1 95 95 GLN NE2 N 15 111.951 . . 1 . . . . 243 GLN NE2 . 15551 1 203 . 1 1 96 96 ALA H H 1 7.891 . . 1 . . . . 244 ALA H . 15551 1 204 . 1 1 96 96 ALA N N 15 123.735 . . 1 . . . . 244 ALA N . 15551 1 205 . 1 1 97 97 VAL H H 1 8.368 . . 1 . . . . 245 VAL H . 15551 1 206 . 1 1 97 97 VAL N N 15 122.577 . . 1 . . . . 245 VAL N . 15551 1 207 . 1 1 98 98 GLU H H 1 8.341 . . 1 . . . . 246 GLU H . 15551 1 208 . 1 1 98 98 GLU N N 15 118.601 . . 1 . . . . 246 GLU N . 15551 1 209 . 1 1 99 99 THR H H 1 8.166 . . 1 . . . . 247 THR H . 15551 1 210 . 1 1 99 99 THR N N 15 115.438 . . 1 . . . . 247 THR N . 15551 1 211 . 1 1 100 100 ALA H H 1 7.705 . . 1 . . . . 248 ALA H . 15551 1 212 . 1 1 100 100 ALA N N 15 125.015 . . 1 . . . . 248 ALA N . 15551 1 213 . 1 1 101 101 ILE H H 1 8.387 . . 1 . . . . 249 ILE H . 15551 1 214 . 1 1 101 101 ILE N N 15 119.585 . . 1 . . . . 249 ILE N . 15551 1 215 . 1 1 102 102 HIS H H 1 8.114 . . 1 . . . . 250 HIS H . 15551 1 216 . 1 1 102 102 HIS N N 15 117.697 . . 1 . . . . 250 HIS N . 15551 1 217 . 1 1 103 103 ARG H H 1 7.935 . . 1 . . . . 251 ARG H . 15551 1 218 . 1 1 103 103 ARG N N 15 119.149 . . 1 . . . . 251 ARG N . 15551 1 219 . 1 1 104 104 GLN H H 1 7.956 . . 1 . . . . 252 GLN H . 15551 1 220 . 1 1 104 104 GLN NE2 N 15 111.331 . . 2 . . . . 252 GLN HE21 . 15551 1 221 . 1 1 104 104 GLN N N 15 119.746 . . 1 . . . . 252 GLN N . 15551 1 222 . 1 1 105 105 LYS H H 1 8.114 . . 1 . . . . 253 LYS H . 15551 1 223 . 1 1 105 105 LYS N N 15 120.42 . . 1 . . . . 253 LYS N . 15551 1 224 . 1 1 106 106 ALA H H 1 8.07 . . 1 . . . . 254 ALA H . 15551 1 225 . 1 1 106 106 ALA N N 15 123.897 . . 1 . . . . 254 ALA N . 15551 1 226 . 1 1 107 107 GLN H H 1 8.165 . . 1 . . . . 255 GLN H . 15551 1 227 . 1 1 107 107 GLN HE21 H 1 7.575 . . 2 . . . . 255 GLN HE21 . 15551 1 228 . 1 1 107 107 GLN HE22 H 1 6.867 . . 2 . . . . 255 GLN HE22 . 15551 1 229 . 1 1 107 107 GLN N N 15 118.96 . . 1 . . . . 255 GLN N . 15551 1 230 . 1 1 107 107 GLN NE2 N 15 112.597 . . 1 . . . . 255 GLN NE2 . 15551 1 231 . 1 1 108 108 GLY H H 1 7.972 . . 1 . . . . 256 GLY H . 15551 1 232 . 1 1 108 108 GLY N N 15 116.028 . . 1 . . . . 256 GLY N . 15551 1 stop_ save_