data_26708 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26708 _Entry.Title ; Backbone Assignment of Human NEMO residues 258-350 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-11-24 _Entry.Accession_date 2015-11-24 _Entry.Last_release_date 2016-01-14 _Entry.Original_release_date 2016-01-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _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 Jenny Halander . . . 26708 2 Ana Messias . C. . 26708 3 Arie Geerlof . . . 26708 4 Michael Sattler . . . 26708 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Sattler Group; HMGU' . 26708 2 . 'Sattler Group; TUM' . 26708 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26708 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 148 26708 '15N chemical shifts' 75 26708 '1H chemical shifts' 75 26708 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 . . 2016-01-14 . original BMRB . 26708 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26708 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26740240 _Citation.Full_citation . _Citation.Title ; Inhibition of Canonical NF-kB Signaling by a Small Molecule Targeting NEMO-Ubiquitin Interaction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _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 18934 _Citation.Page_last 18934 _Citation.Year 2016 _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 Michelle Vincendeau . . . 26708 1 2 Hadian Kamyar . . . 26708 1 3 Ana Messias . C. . 26708 1 4 Jara Brenke . K. . 26708 1 5 Jenny Halander . . . 26708 1 6 Richard Griesbach . . . 26708 1 7 Ute Greczmiel . . . 26708 1 8 Arianna Bertossi . . . 26708 1 9 Ralf Stehle . . . 26708 1 10 Daniel Nagel . . . 26708 1 11 Kathrin Demski . . . 26708 1 12 Hana Velvarska . . . 26708 1 13 Dierk Niessing . . . 26708 1 14 Arie Geerlof . . . 26708 1 15 Michael Sattler . . . 26708 1 16 Daniel Krappmann . . . 26708 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NEMO 26708 1 NMR 26708 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26708 _Assembly.ID 1 _Assembly.Name NEMO _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 22023 _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 'NEMO 1' 1 $NEMO A . yes native no no 1 . . 26708 1 2 'NEMO 2' 1 $NEMO B . yes native no no 2 . . 26708 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 4bwn . . X-ray 2.27 . . 26708 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Fast exchange' 26708 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'activation of NF-kappaB-inducing kinase activity' 26708 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NEMO _Entity.Sf_category entity _Entity.Sf_framecode NEMO _Entity.Entry_ID 26708 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NEMO _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 ; GAMQLEDLKQQLQQAEEALV AKQEVIDKLKEEAEQHKIVM ETVPVLKAQADIYKADFQAE RQAREKLAEKKELLQEQLEQ LQREYSKLKASCQES ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-2 are non-native residues that remain after cleavage of the N-terminal affinity tag.' _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 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'NEMO CC2-LZ DOMAIN' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11011.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . yes UNIPROT Q9Y6K9 . NEMO_HUMAN . . . . . . . . . . . . . . 26708 1 . yes PDB 4BWN . 'NEMO CC2-LZ DOMAIN' . . . . . . . . . . . . . . 26708 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'activation of NF-kappaB-inducing kinase activity' 26708 1 'inflammatory response' 26708 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 . GLY . 26708 1 2 . ALA . 26708 1 3 258 MET . 26708 1 4 259 GLN . 26708 1 5 260 LEU . 26708 1 6 261 GLU . 26708 1 7 262 ASP . 26708 1 8 263 LEU . 26708 1 9 264 LYS . 26708 1 10 265 GLN . 26708 1 11 266 GLN . 26708 1 12 267 LEU . 26708 1 13 268 GLN . 26708 1 14 269 GLN . 26708 1 15 270 ALA . 26708 1 16 271 GLU . 26708 1 17 272 GLU . 26708 1 18 273 ALA . 26708 1 19 274 LEU . 26708 1 20 275 VAL . 26708 1 21 276 ALA . 26708 1 22 277 LYS . 26708 1 23 278 GLN . 26708 1 24 279 GLU . 26708 1 25 280 VAL . 26708 1 26 281 ILE . 26708 1 27 282 ASP . 26708 1 28 283 LYS . 26708 1 29 284 LEU . 26708 1 30 285 LYS . 26708 1 31 286 GLU . 26708 1 32 287 GLU . 26708 1 33 288 ALA . 26708 1 34 289 GLU . 26708 1 35 290 GLN . 26708 1 36 291 HIS . 26708 1 37 292 LYS . 26708 1 38 293 ILE . 26708 1 39 294 VAL . 26708 1 40 295 MET . 26708 1 41 296 GLU . 26708 1 42 297 THR . 26708 1 43 298 VAL . 26708 1 44 299 PRO . 26708 1 45 300 VAL . 26708 1 46 301 LEU . 26708 1 47 302 LYS . 26708 1 48 303 ALA . 26708 1 49 304 GLN . 26708 1 50 305 ALA . 26708 1 51 306 ASP . 26708 1 52 307 ILE . 26708 1 53 308 TYR . 26708 1 54 309 LYS . 26708 1 55 310 ALA . 26708 1 56 311 ASP . 26708 1 57 312 PHE . 26708 1 58 313 GLN . 26708 1 59 314 ALA . 26708 1 60 315 GLU . 26708 1 61 316 ARG . 26708 1 62 317 GLN . 26708 1 63 318 ALA . 26708 1 64 319 ARG . 26708 1 65 320 GLU . 26708 1 66 321 LYS . 26708 1 67 322 LEU . 26708 1 68 323 ALA . 26708 1 69 324 GLU . 26708 1 70 325 LYS . 26708 1 71 326 LYS . 26708 1 72 327 GLU . 26708 1 73 328 LEU . 26708 1 74 329 LEU . 26708 1 75 330 GLN . 26708 1 76 331 GLU . 26708 1 77 332 GLN . 26708 1 78 333 LEU . 26708 1 79 334 GLU . 26708 1 80 335 GLN . 26708 1 81 336 LEU . 26708 1 82 337 GLN . 26708 1 83 338 ARG . 26708 1 84 339 GLU . 26708 1 85 340 TYR . 26708 1 86 341 SER . 26708 1 87 342 LYS . 26708 1 88 343 LEU . 26708 1 89 344 LYS . 26708 1 90 345 ALA . 26708 1 91 346 SER . 26708 1 92 347 CYS . 26708 1 93 348 GLN . 26708 1 94 349 GLU . 26708 1 95 350 SER . 26708 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 26708 1 . ALA 2 2 26708 1 . MET 3 3 26708 1 . GLN 4 4 26708 1 . LEU 5 5 26708 1 . GLU 6 6 26708 1 . ASP 7 7 26708 1 . LEU 8 8 26708 1 . LYS 9 9 26708 1 . GLN 10 10 26708 1 . GLN 11 11 26708 1 . LEU 12 12 26708 1 . GLN 13 13 26708 1 . GLN 14 14 26708 1 . ALA 15 15 26708 1 . GLU 16 16 26708 1 . GLU 17 17 26708 1 . ALA 18 18 26708 1 . LEU 19 19 26708 1 . VAL 20 20 26708 1 . ALA 21 21 26708 1 . LYS 22 22 26708 1 . GLN 23 23 26708 1 . GLU 24 24 26708 1 . VAL 25 25 26708 1 . ILE 26 26 26708 1 . ASP 27 27 26708 1 . LYS 28 28 26708 1 . LEU 29 29 26708 1 . LYS 30 30 26708 1 . GLU 31 31 26708 1 . GLU 32 32 26708 1 . ALA 33 33 26708 1 . GLU 34 34 26708 1 . GLN 35 35 26708 1 . HIS 36 36 26708 1 . LYS 37 37 26708 1 . ILE 38 38 26708 1 . VAL 39 39 26708 1 . MET 40 40 26708 1 . GLU 41 41 26708 1 . THR 42 42 26708 1 . VAL 43 43 26708 1 . PRO 44 44 26708 1 . VAL 45 45 26708 1 . LEU 46 46 26708 1 . LYS 47 47 26708 1 . ALA 48 48 26708 1 . GLN 49 49 26708 1 . ALA 50 50 26708 1 . ASP 51 51 26708 1 . ILE 52 52 26708 1 . TYR 53 53 26708 1 . LYS 54 54 26708 1 . ALA 55 55 26708 1 . ASP 56 56 26708 1 . PHE 57 57 26708 1 . GLN 58 58 26708 1 . ALA 59 59 26708 1 . GLU 60 60 26708 1 . ARG 61 61 26708 1 . GLN 62 62 26708 1 . ALA 63 63 26708 1 . ARG 64 64 26708 1 . GLU 65 65 26708 1 . LYS 66 66 26708 1 . LEU 67 67 26708 1 . ALA 68 68 26708 1 . GLU 69 69 26708 1 . LYS 70 70 26708 1 . LYS 71 71 26708 1 . GLU 72 72 26708 1 . LEU 73 73 26708 1 . LEU 74 74 26708 1 . GLN 75 75 26708 1 . GLU 76 76 26708 1 . GLN 77 77 26708 1 . LEU 78 78 26708 1 . GLU 79 79 26708 1 . GLN 80 80 26708 1 . LEU 81 81 26708 1 . GLN 82 82 26708 1 . ARG 83 83 26708 1 . GLU 84 84 26708 1 . TYR 85 85 26708 1 . SER 86 86 26708 1 . LYS 87 87 26708 1 . LEU 88 88 26708 1 . LYS 89 89 26708 1 . ALA 90 90 26708 1 . SER 91 91 26708 1 . CYS 92 92 26708 1 . GLN 93 93 26708 1 . GLU 94 94 26708 1 . SER 95 95 26708 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 26708 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NEMO . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26708 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 26708 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NEMO . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Rosetta(DE3) . . . . . pETM11 . . . 26708 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26708 _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 NEMO '[U-13C; U-15N; U-2H]' . . 1 $NEMO . . 1.2 . . mM . . . . 26708 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26708 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26708 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 26708 1 5 'sodium NaCl' 'natural abundance' . . . . . . 50 . . mM . . . . 26708 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 26708 _Sample_condition_list.ID 1 _Sample_condition_list.Details '50 mM sodium phosphate pH 7.0, 50mM NaCl and 10% D2O' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 26708 1 pH 7.0 . pH 26708 1 pressure 1 . atm 26708 1 temperature 308 . K 26708 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26708 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26708 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26708 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 26708 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 26708 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26708 2 'peak picking' 26708 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26708 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AV III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26708 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'AV III' . 800 . . . 26708 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 26708 _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 TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26708 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26708 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26708 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26708 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26708 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26708 1 7 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26708 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 26708 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 26708 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 26708 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 26708 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 26708 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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 TROSY' . . . 26708 1 2 '3D HNCO' . . . 26708 1 3 '3D HNCA' . . . 26708 1 4 '3D HNCACB' . . . 26708 1 5 '3D HN(CO)CA' . . . 26708 1 6 '3D HN(CA)CO' . . . 26708 1 7 '3D HN(CO)CACB' . . . 26708 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CARA . . 26708 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 4 4 GLN H H 1 8.433 0.020 . 1 . . . . 259 GLN H . 26708 1 2 . 1 1 4 4 GLN CA C 13 55.679 0.3 . 1 . . . . 259 GLN CA . 26708 1 3 . 1 1 4 4 GLN CB C 13 28.201 0.3 . 1 . . . . 259 GLN CB . 26708 1 4 . 1 1 4 4 GLN N N 15 121.103 0.3 . 1 . . . . 259 GLN N . 26708 1 5 . 1 1 5 5 LEU H H 1 8.327 0.020 . 1 . . . . 260 LEU H . 26708 1 6 . 1 1 5 5 LEU CA C 13 57.914 0.3 . 1 . . . . 260 LEU CA . 26708 1 7 . 1 1 5 5 LEU CB C 13 40.683 0.3 . 1 . . . . 260 LEU CB . 26708 1 8 . 1 1 5 5 LEU N N 15 122.561 0.3 . 1 . . . . 260 LEU N . 26708 1 9 . 1 1 6 6 GLU H H 1 8.463 0.020 . 1 . . . . 261 GLU H . 26708 1 10 . 1 1 6 6 GLU CA C 13 58.950 0.3 . 1 . . . . 261 GLU CA . 26708 1 11 . 1 1 6 6 GLU CB C 13 27.679 0.3 . 1 . . . . 261 GLU CB . 26708 1 12 . 1 1 6 6 GLU N N 15 117.236 0.3 . 1 . . . . 261 GLU N . 26708 1 13 . 1 1 7 7 ASP H H 1 7.568 0.020 . 1 . . . . 262 ASP H . 26708 1 14 . 1 1 7 7 ASP CA C 13 56.384 0.3 . 1 . . . . 262 ASP CA . 26708 1 15 . 1 1 7 7 ASP CB C 13 40.048 0.3 . 1 . . . . 262 ASP CB . 26708 1 16 . 1 1 7 7 ASP N N 15 119.679 0.3 . 1 . . . . 262 ASP N . 26708 1 17 . 1 1 8 8 LEU H H 1 7.811 0.020 . 1 . . . . 263 LEU H . 26708 1 18 . 1 1 8 8 LEU CA C 13 57.521 0.3 . 1 . . . . 263 LEU CA . 26708 1 19 . 1 1 8 8 LEU CB C 13 41.089 0.3 . 1 . . . . 263 LEU CB . 26708 1 20 . 1 1 8 8 LEU N N 15 121.417 0.3 . 1 . . . . 263 LEU N . 26708 1 21 . 1 1 9 9 LYS H H 1 8.270 0.020 . 1 . . . . 264 LYS H . 26708 1 22 . 1 1 9 9 LYS CA C 13 59.714 0.3 . 1 . . . . 264 LYS CA . 26708 1 23 . 1 1 9 9 LYS CB C 13 30.901 0.3 . 1 . . . . 264 LYS CB . 26708 1 24 . 1 1 9 9 LYS N N 15 118.541 0.3 . 1 . . . . 264 LYS N . 26708 1 25 . 1 1 10 10 GLN H H 1 7.775 0.020 . 1 . . . . 265 GLN H . 26708 1 26 . 1 1 10 10 GLN CA C 13 58.382 0.3 . 1 . . . . 265 GLN CA . 26708 1 27 . 1 1 10 10 GLN CB C 13 27.159 0.3 . 1 . . . . 265 GLN CB . 26708 1 28 . 1 1 10 10 GLN N N 15 119.758 0.3 . 1 . . . . 265 GLN N . 26708 1 29 . 1 1 11 11 GLN H H 1 8.113 0.020 . 1 . . . . 266 GLN H . 26708 1 30 . 1 1 11 11 GLN CA C 13 58.806 0.3 . 1 . . . . 266 GLN CA . 26708 1 31 . 1 1 11 11 GLN CB C 13 27.971 0.3 . 1 . . . . 266 GLN CB . 26708 1 32 . 1 1 11 11 GLN N N 15 120.335 0.3 . 1 . . . . 266 GLN N . 26708 1 33 . 1 1 12 12 LEU H H 1 8.539 0.020 . 1 . . . . 267 LEU H . 26708 1 34 . 1 1 12 12 LEU CA C 13 57.543 0.3 . 1 . . . . 267 LEU CA . 26708 1 35 . 1 1 12 12 LEU CB C 13 40.003 0.3 . 1 . . . . 267 LEU CB . 26708 1 36 . 1 1 12 12 LEU N N 15 122.672 0.3 . 1 . . . . 267 LEU N . 26708 1 37 . 1 1 13 13 GLN H H 1 7.940 0.020 . 1 . . . . 268 GLN H . 26708 1 38 . 1 1 13 13 GLN CA C 13 58.678 0.3 . 1 . . . . 268 GLN CA . 26708 1 39 . 1 1 13 13 GLN CB C 13 26.845 0.3 . 1 . . . . 268 GLN CB . 26708 1 40 . 1 1 13 13 GLN N N 15 120.012 0.3 . 1 . . . . 268 GLN N . 26708 1 41 . 1 1 14 14 GLN H H 1 7.996 0.020 . 1 . . . . 269 GLN H . 26708 1 42 . 1 1 14 14 GLN CA C 13 58.332 0.3 . 1 . . . . 269 GLN CA . 26708 1 43 . 1 1 14 14 GLN CB C 13 27.159 0.3 . 1 . . . . 269 GLN CB . 26708 1 44 . 1 1 14 14 GLN N N 15 117.889 0.3 . 1 . . . . 269 GLN N . 26708 1 45 . 1 1 15 15 ALA H H 1 8.086 0.020 . 1 . . . . 270 ALA H . 26708 1 46 . 1 1 15 15 ALA CA C 13 54.608 0.3 . 1 . . . . 270 ALA CA . 26708 1 47 . 1 1 15 15 ALA CB C 13 16.469 0.3 . 1 . . . . 270 ALA CB . 26708 1 48 . 1 1 15 15 ALA N N 15 124.591 0.3 . 1 . . . . 270 ALA N . 26708 1 49 . 1 1 16 16 GLU H H 1 8.540 0.020 . 1 . . . . 271 GLU H . 26708 1 50 . 1 1 16 16 GLU CA C 13 59.336 0.3 . 1 . . . . 271 GLU CA . 26708 1 51 . 1 1 16 16 GLU CB C 13 28.027 0.3 . 1 . . . . 271 GLU CB . 26708 1 52 . 1 1 16 16 GLU N N 15 118.382 0.3 . 1 . . . . 271 GLU N . 26708 1 53 . 1 1 17 17 GLU H H 1 8.082 0.020 . 1 . . . . 272 GLU H . 26708 1 54 . 1 1 17 17 GLU CA C 13 58.876 0.3 . 1 . . . . 272 GLU CA . 26708 1 55 . 1 1 17 17 GLU N N 15 120.108 0.3 . 1 . . . . 272 GLU N . 26708 1 56 . 1 1 18 18 ALA H H 1 8.048 0.020 . 1 . . . . 273 ALA H . 26708 1 57 . 1 1 18 18 ALA CA C 13 54.262 0.3 . 1 . . . . 273 ALA CA . 26708 1 58 . 1 1 18 18 ALA CB C 13 17.219 0.3 . 1 . . . . 273 ALA CB . 26708 1 59 . 1 1 18 18 ALA N N 15 124.034 0.3 . 1 . . . . 273 ALA N . 26708 1 60 . 1 1 19 19 LEU H H 1 8.218 0.020 . 1 . . . . 274 LEU H . 26708 1 61 . 1 1 19 19 LEU CA C 13 58.062 0.3 . 1 . . . . 274 LEU CA . 26708 1 62 . 1 1 19 19 LEU CB C 13 40.691 0.3 . 1 . . . . 274 LEU CB . 26708 1 63 . 1 1 19 19 LEU N N 15 121.438 0.3 . 1 . . . . 274 LEU N . 26708 1 64 . 1 1 20 20 VAL H H 1 7.447 0.020 . 1 . . . . 275 VAL H . 26708 1 65 . 1 1 20 20 VAL CA C 13 65.761 0.3 . 1 . . . . 275 VAL CA . 26708 1 66 . 1 1 20 20 VAL CB C 13 30.675 0.3 . 1 . . . . 275 VAL CB . 26708 1 67 . 1 1 20 20 VAL N N 15 120.846 0.3 . 1 . . . . 275 VAL N . 26708 1 68 . 1 1 21 21 ALA H H 1 7.647 0.020 . 1 . . . . 276 ALA H . 26708 1 69 . 1 1 21 21 ALA CA C 13 54.608 0.3 . 1 . . . . 276 ALA CA . 26708 1 70 . 1 1 21 21 ALA CB C 13 16.801 0.3 . 1 . . . . 276 ALA CB . 26708 1 71 . 1 1 21 21 ALA N N 15 122.530 0.3 . 1 . . . . 276 ALA N . 26708 1 72 . 1 1 22 22 LYS H H 1 8.399 0.020 . 1 . . . . 277 LYS H . 26708 1 73 . 1 1 22 22 LYS CA C 13 58.654 0.3 . 1 . . . . 277 LYS CA . 26708 1 74 . 1 1 22 22 LYS CB C 13 31.370 0.3 . 1 . . . . 277 LYS CB . 26708 1 75 . 1 1 22 22 LYS N N 15 117.103 0.3 . 1 . . . . 277 LYS N . 26708 1 76 . 1 1 23 23 GLN H H 1 8.032 0.020 . 1 . . . . 278 GLN H . 26708 1 77 . 1 1 23 23 GLN CA C 13 57.395 0.3 . 1 . . . . 278 GLN CA . 26708 1 78 . 1 1 23 23 GLN CB C 13 26.774 0.3 . 1 . . . . 278 GLN CB . 26708 1 79 . 1 1 23 23 GLN N N 15 119.921 0.3 . 1 . . . . 278 GLN N . 26708 1 80 . 1 1 24 24 GLU H H 1 7.870 0.020 . 1 . . . . 279 GLU H . 26708 1 81 . 1 1 24 24 GLU CA C 13 59.033 0.3 . 1 . . . . 279 GLU CA . 26708 1 82 . 1 1 24 24 GLU CB C 13 28.309 0.3 . 1 . . . . 279 GLU CB . 26708 1 83 . 1 1 24 24 GLU N N 15 118.901 0.3 . 1 . . . . 279 GLU N . 26708 1 84 . 1 1 25 25 VAL H H 1 7.253 0.020 . 1 . . . . 280 VAL H . 26708 1 85 . 1 1 25 25 VAL CA C 13 66.176 0.3 . 1 . . . . 280 VAL CA . 26708 1 86 . 1 1 25 25 VAL CB C 13 30.270 0.3 . 1 . . . . 280 VAL CB . 26708 1 87 . 1 1 25 25 VAL N N 15 120.263 0.3 . 1 . . . . 280 VAL N . 26708 1 88 . 1 1 26 26 ILE H H 1 7.876 0.020 . 1 . . . . 281 ILE H . 26708 1 89 . 1 1 26 26 ILE CA C 13 66.109 0.3 . 1 . . . . 281 ILE CA . 26708 1 90 . 1 1 26 26 ILE CB C 13 36.694 0.3 . 1 . . . . 281 ILE CB . 26708 1 91 . 1 1 26 26 ILE N N 15 120.987 0.3 . 1 . . . . 281 ILE N . 26708 1 92 . 1 1 27 27 ASP H H 1 8.679 0.020 . 1 . . . . 282 ASP H . 26708 1 93 . 1 1 27 27 ASP CA C 13 57.321 0.3 . 1 . . . . 282 ASP CA . 26708 1 94 . 1 1 27 27 ASP CB C 13 38.750 0.3 . 1 . . . . 282 ASP CB . 26708 1 95 . 1 1 27 27 ASP N N 15 119.291 0.3 . 1 . . . . 282 ASP N . 26708 1 96 . 1 1 28 28 LYS H H 1 7.791 0.020 . 1 . . . . 283 LYS H . 26708 1 97 . 1 1 28 28 LYS CA C 13 58.468 0.3 . 1 . . . . 283 LYS CA . 26708 1 98 . 1 1 28 28 LYS CB C 13 30.812 0.3 . 1 . . . . 283 LYS CB . 26708 1 99 . 1 1 28 28 LYS N N 15 121.856 0.3 . 1 . . . . 283 LYS N . 26708 1 100 . 1 1 29 29 LEU H H 1 8.482 0.020 . 1 . . . . 284 LEU H . 26708 1 101 . 1 1 29 29 LEU CA C 13 57.640 0.3 . 1 . . . . 284 LEU CA . 26708 1 102 . 1 1 29 29 LEU CB C 13 41.466 0.3 . 1 . . . . 284 LEU CB . 26708 1 103 . 1 1 29 29 LEU N N 15 120.890 0.3 . 1 . . . . 284 LEU N . 26708 1 104 . 1 1 30 30 LYS H H 1 8.937 0.020 . 1 . . . . 285 LYS H . 26708 1 105 . 1 1 30 30 LYS CA C 13 59.838 0.3 . 1 . . . . 285 LYS CA . 26708 1 106 . 1 1 30 30 LYS CB C 13 30.882 0.3 . 1 . . . . 285 LYS CB . 26708 1 107 . 1 1 30 30 LYS N N 15 121.301 0.3 . 1 . . . . 285 LYS N . 26708 1 108 . 1 1 31 31 GLU H H 1 7.759 0.020 . 1 . . . . 286 GLU H . 26708 1 109 . 1 1 31 31 GLU CA C 13 58.993 0.3 . 1 . . . . 286 GLU CA . 26708 1 110 . 1 1 31 31 GLU CB C 13 28.306 0.3 . 1 . . . . 286 GLU CB . 26708 1 111 . 1 1 31 31 GLU N N 15 121.867 0.3 . 1 . . . . 286 GLU N . 26708 1 112 . 1 1 33 33 ALA H H 1 8.074 0.020 . 1 . . . . 288 ALA H . 26708 1 113 . 1 1 33 33 ALA CA C 13 54.410 0.3 . 1 . . . . 288 ALA CA . 26708 1 114 . 1 1 33 33 ALA CB C 13 16.589 0.3 . 1 . . . . 288 ALA CB . 26708 1 115 . 1 1 33 33 ALA N N 15 121.158 0.3 . 1 . . . . 288 ALA N . 26708 1 116 . 1 1 34 34 GLU H H 1 7.571 0.020 . 1 . . . . 289 GLU H . 26708 1 117 . 1 1 34 34 GLU CA C 13 58.506 0.3 . 1 . . . . 289 GLU CA . 26708 1 118 . 1 1 34 34 GLU CB C 13 27.954 0.3 . 1 . . . . 289 GLU CB . 26708 1 119 . 1 1 34 34 GLU N N 15 118.312 0.3 . 1 . . . . 289 GLU N . 26708 1 120 . 1 1 35 35 GLN H H 1 7.339 0.020 . 1 . . . . 290 GLN H . 26708 1 121 . 1 1 35 35 GLN CA C 13 57.790 0.3 . 1 . . . . 290 GLN CA . 26708 1 122 . 1 1 35 35 GLN CB C 13 26.426 0.3 . 1 . . . . 290 GLN CB . 26708 1 123 . 1 1 35 35 GLN N N 15 118.598 0.3 . 1 . . . . 290 GLN N . 26708 1 124 . 1 1 36 36 HIS H H 1 8.368 0.020 . 1 . . . . 291 HIS H . 26708 1 125 . 1 1 36 36 HIS CA C 13 56.631 0.3 . 1 . . . . 291 HIS CA . 26708 1 126 . 1 1 36 36 HIS CB C 13 29.141 0.3 . 1 . . . . 291 HIS CB . 26708 1 127 . 1 1 36 36 HIS N N 15 119.437 0.3 . 1 . . . . 291 HIS N . 26708 1 128 . 1 1 37 37 LYS H H 1 7.984 0.020 . 1 . . . . 292 LYS H . 26708 1 129 . 1 1 37 37 LYS CA C 13 59.492 0.3 . 1 . . . . 292 LYS CA . 26708 1 130 . 1 1 37 37 LYS CB C 13 31.021 0.3 . 1 . . . . 292 LYS CB . 26708 1 131 . 1 1 37 37 LYS N N 15 120.016 0.3 . 1 . . . . 292 LYS N . 26708 1 132 . 1 1 38 38 ILE H H 1 7.157 0.020 . 1 . . . . 293 ILE H . 26708 1 133 . 1 1 38 38 ILE CA C 13 63.859 0.3 . 1 . . . . 293 ILE CA . 26708 1 134 . 1 1 38 38 ILE CB C 13 36.661 0.3 . 1 . . . . 293 ILE CB . 26708 1 135 . 1 1 38 38 ILE N N 15 117.930 0.3 . 1 . . . . 293 ILE N . 26708 1 136 . 1 1 39 39 VAL H H 1 7.282 0.020 . 1 . . . . 294 VAL H . 26708 1 137 . 1 1 39 39 VAL CA C 13 65.488 0.3 . 1 . . . . 294 VAL CA . 26708 1 138 . 1 1 39 39 VAL CB C 13 30.534 0.3 . 1 . . . . 294 VAL CB . 26708 1 139 . 1 1 39 39 VAL N N 15 119.758 0.3 . 1 . . . . 294 VAL N . 26708 1 140 . 1 1 40 40 MET H H 1 8.648 0.020 . 1 . . . . 295 MET H . 26708 1 141 . 1 1 40 40 MET CA C 13 58.925 0.3 . 1 . . . . 295 MET CA . 26708 1 142 . 1 1 40 40 MET CB C 13 31.342 0.3 . 1 . . . . 295 MET CB . 26708 1 143 . 1 1 40 40 MET N N 15 120.049 0.3 . 1 . . . . 295 MET N . 26708 1 144 . 1 1 41 41 GLU H H 1 7.976 0.020 . 1 . . . . 296 GLU H . 26708 1 145 . 1 1 41 41 GLU CA C 13 58.086 0.3 . 1 . . . . 296 GLU CA . 26708 1 146 . 1 1 41 41 GLU CB C 13 28.376 0.3 . 1 . . . . 296 GLU CB . 26708 1 147 . 1 1 41 41 GLU N N 15 118.500 0.3 . 1 . . . . 296 GLU N . 26708 1 148 . 1 1 42 42 THR H H 1 7.713 0.020 . 1 . . . . 297 THR H . 26708 1 149 . 1 1 42 42 THR CA C 13 63.366 0.3 . 1 . . . . 297 THR CA . 26708 1 150 . 1 1 42 42 THR CB C 13 69.354 0.3 . 1 . . . . 297 THR CB . 26708 1 151 . 1 1 42 42 THR N N 15 110.173 0.3 . 1 . . . . 297 THR N . 26708 1 152 . 1 1 43 43 VAL H H 1 7.394 0.020 . 1 . . . . 298 VAL H . 26708 1 153 . 1 1 43 43 VAL CA C 13 68.621 0.3 . 1 . . . . 298 VAL CA . 26708 1 154 . 1 1 43 43 VAL CB C 13 28.167 0.3 . 1 . . . . 298 VAL CB . 26708 1 155 . 1 1 43 43 VAL N N 15 122.827 0.3 . 1 . . . . 298 VAL N . 26708 1 156 . 1 1 45 45 VAL H H 1 6.720 0.020 . 1 . . . . 300 VAL H . 26708 1 157 . 1 1 45 45 VAL CA C 13 65.241 0.3 . 1 . . . . 300 VAL CA . 26708 1 158 . 1 1 45 45 VAL CB C 13 30.604 0.3 . 1 . . . . 300 VAL CB . 26708 1 159 . 1 1 45 45 VAL N N 15 118.732 0.3 . 1 . . . . 300 VAL N . 26708 1 160 . 1 1 46 46 LEU H H 1 8.122 0.020 . 1 . . . . 301 LEU H . 26708 1 161 . 1 1 46 46 LEU CA C 13 57.127 0.3 . 1 . . . . 301 LEU CA . 26708 1 162 . 1 1 46 46 LEU CB C 13 41.619 0.3 . 1 . . . . 301 LEU CB . 26708 1 163 . 1 1 46 46 LEU N N 15 121.663 0.3 . 1 . . . . 301 LEU N . 26708 1 164 . 1 1 47 47 LYS H H 1 8.484 0.020 . 1 . . . . 302 LYS H . 26708 1 165 . 1 1 47 47 LYS CA C 13 59.394 0.3 . 1 . . . . 302 LYS CA . 26708 1 166 . 1 1 47 47 LYS CB C 13 31.128 0.3 . 1 . . . . 302 LYS CB . 26708 1 167 . 1 1 47 47 LYS N N 15 120.704 0.3 . 1 . . . . 302 LYS N . 26708 1 168 . 1 1 48 48 ALA H H 1 7.645 0.020 . 1 . . . . 303 ALA H . 26708 1 169 . 1 1 48 48 ALA CA C 13 54.312 0.3 . 1 . . . . 303 ALA CA . 26708 1 170 . 1 1 48 48 ALA CB C 13 16.678 0.3 . 1 . . . . 303 ALA CB . 26708 1 171 . 1 1 48 48 ALA N N 15 120.852 0.3 . 1 . . . . 303 ALA N . 26708 1 172 . 1 1 49 49 GLN H H 1 8.138 0.020 . 1 . . . . 304 GLN H . 26708 1 173 . 1 1 49 49 GLN CA C 13 57.927 0.3 . 1 . . . . 304 GLN CA . 26708 1 174 . 1 1 49 49 GLN CB C 13 27.294 0.3 . 1 . . . . 304 GLN CB . 26708 1 175 . 1 1 49 49 GLN N N 15 117.354 0.3 . 1 . . . . 304 GLN N . 26708 1 176 . 1 1 50 50 ALA H H 1 7.911 0.020 . 1 . . . . 305 ALA H . 26708 1 177 . 1 1 50 50 ALA CA C 13 55.679 0.3 . 1 . . . . 305 ALA CA . 26708 1 178 . 1 1 50 50 ALA CB C 13 16.543 0.3 . 1 . . . . 305 ALA CB . 26708 1 179 . 1 1 50 50 ALA N N 15 120.489 0.3 . 1 . . . . 305 ALA N . 26708 1 180 . 1 1 51 51 ASP H H 1 7.793 0.020 . 1 . . . . 306 ASP H . 26708 1 181 . 1 1 51 51 ASP CA C 13 56.777 0.3 . 1 . . . . 306 ASP CA . 26708 1 182 . 1 1 51 51 ASP CB C 13 39.263 0.3 . 1 . . . . 306 ASP CB . 26708 1 183 . 1 1 51 51 ASP N N 15 116.986 0.3 . 1 . . . . 306 ASP N . 26708 1 184 . 1 1 55 55 ALA H H 1 8.136 0.020 . 1 . . . . 310 ALA H . 26708 1 185 . 1 1 55 55 ALA CA C 13 54.613 0.3 . 1 . . . . 310 ALA CA . 26708 1 186 . 1 1 55 55 ALA CB C 13 16.407 0.3 . 1 . . . . 310 ALA CB . 26708 1 187 . 1 1 55 55 ALA N N 15 124.554 0.3 . 1 . . . . 310 ALA N . 26708 1 188 . 1 1 56 56 ASP H H 1 7.900 0.020 . 1 . . . . 311 ASP H . 26708 1 189 . 1 1 56 56 ASP CA C 13 64.353 0.3 . 1 . . . . 311 ASP CA . 26708 1 190 . 1 1 56 56 ASP CB C 13 36.423 0.3 . 1 . . . . 311 ASP CB . 26708 1 191 . 1 1 56 56 ASP N N 15 123.633 0.3 . 1 . . . . 311 ASP N . 26708 1 192 . 1 1 57 57 PHE H H 1 7.900 0.020 . 1 . . . . 312 PHE H . 26708 1 193 . 1 1 57 57 PHE CA C 13 59.414 0.3 . 1 . . . . 312 PHE CA . 26708 1 194 . 1 1 57 57 PHE CB C 13 36.829 0.3 . 1 . . . . 312 PHE CB . 26708 1 195 . 1 1 57 57 PHE N N 15 118.623 0.3 . 1 . . . . 312 PHE N . 26708 1 196 . 1 1 58 58 GLN H H 1 8.342 0.020 . 1 . . . . 313 GLN H . 26708 1 197 . 1 1 58 58 GLN CA C 13 59.896 0.3 . 1 . . . . 313 GLN CA . 26708 1 198 . 1 1 58 58 GLN CB C 13 31.056 0.3 . 1 . . . . 313 GLN CB . 26708 1 199 . 1 1 58 58 GLN N N 15 121.028 0.3 . 1 . . . . 313 GLN N . 26708 1 200 . 1 1 59 59 ALA H H 1 7.703 0.020 . 1 . . . . 314 ALA H . 26708 1 201 . 1 1 59 59 ALA CA C 13 54.478 0.3 . 1 . . . . 314 ALA CA . 26708 1 202 . 1 1 59 59 ALA CB C 13 16.813 0.3 . 1 . . . . 314 ALA CB . 26708 1 203 . 1 1 59 59 ALA N N 15 122.318 0.3 . 1 . . . . 314 ALA N . 26708 1 204 . 1 1 67 67 LEU H H 1 7.874 0.020 . 1 . . . . 322 LEU H . 26708 1 205 . 1 1 67 67 LEU CA C 13 57.198 0.3 . 1 . . . . 322 LEU CA . 26708 1 206 . 1 1 67 67 LEU CB C 13 41.187 0.3 . 1 . . . . 322 LEU CB . 26708 1 207 . 1 1 67 67 LEU N N 15 122.001 0.3 . 1 . . . . 322 LEU N . 26708 1 208 . 1 1 68 68 ALA H H 1 8.605 0.020 . 1 . . . . 323 ALA H . 26708 1 209 . 1 1 68 68 ALA CA C 13 55.002 0.3 . 1 . . . . 323 ALA CA . 26708 1 210 . 1 1 68 68 ALA CB C 13 16.678 0.3 . 1 . . . . 323 ALA CB . 26708 1 211 . 1 1 68 68 ALA N N 15 122.707 0.3 . 1 . . . . 323 ALA N . 26708 1 212 . 1 1 69 69 GLU H H 1 7.540 0.020 . 1 . . . . 324 GLU H . 26708 1 213 . 1 1 69 69 GLU CA C 13 58.678 0.3 . 1 . . . . 324 GLU CA . 26708 1 214 . 1 1 69 69 GLU CB C 13 28.724 0.3 . 1 . . . . 324 GLU CB . 26708 1 215 . 1 1 69 69 GLU N N 15 118.478 0.3 . 1 . . . . 324 GLU N . 26708 1 216 . 1 1 70 70 LYS H H 1 7.646 0.020 . 1 . . . . 325 LYS H . 26708 1 217 . 1 1 70 70 LYS CA C 13 58.129 0.3 . 1 . . . . 325 LYS CA . 26708 1 218 . 1 1 70 70 LYS CB C 13 30.971 0.3 . 1 . . . . 325 LYS CB . 26708 1 219 . 1 1 70 70 LYS N N 15 119.264 0.3 . 1 . . . . 325 LYS N . 26708 1 220 . 1 1 71 71 LYS H H 1 8.706 0.020 . 1 . . . . 326 LYS H . 26708 1 221 . 1 1 71 71 LYS CA C 13 60.158 0.3 . 1 . . . . 326 LYS CA . 26708 1 222 . 1 1 71 71 LYS CB C 13 31.081 0.3 . 1 . . . . 326 LYS CB . 26708 1 223 . 1 1 71 71 LYS N N 15 120.908 0.3 . 1 . . . . 326 LYS N . 26708 1 224 . 1 1 72 72 GLU H H 1 7.978 0.020 . 1 . . . . 327 GLU H . 26708 1 225 . 1 1 72 72 GLU CA C 13 58.580 0.3 . 1 . . . . 327 GLU CA . 26708 1 226 . 1 1 72 72 GLU CB C 13 27.958 0.3 . 1 . . . . 327 GLU CB . 26708 1 227 . 1 1 72 72 GLU N N 15 118.618 0.3 . 1 . . . . 327 GLU N . 26708 1 228 . 1 1 78 78 LEU H H 1 8.651 0.020 . 1 . . . . 333 LEU H . 26708 1 229 . 1 1 78 78 LEU CA C 13 57.963 0.3 . 1 . . . . 333 LEU CA . 26708 1 230 . 1 1 78 78 LEU CB C 13 40.886 0.3 . 1 . . . . 333 LEU CB . 26708 1 231 . 1 1 78 78 LEU N N 15 122.627 0.3 . 1 . . . . 333 LEU N . 26708 1 232 . 1 1 79 79 GLU H H 1 8.181 0.020 . 1 . . . . 334 GLU H . 26708 1 233 . 1 1 79 79 GLU CA C 13 59.048 0.3 . 1 . . . . 334 GLU CA . 26708 1 234 . 1 1 79 79 GLU CB C 13 27.971 0.3 . 1 . . . . 334 GLU CB . 26708 1 235 . 1 1 79 79 GLU N N 15 119.344 0.3 . 1 . . . . 334 GLU N . 26708 1 236 . 1 1 80 80 GLN H H 1 8.040 0.020 . 1 . . . . 335 GLN H . 26708 1 237 . 1 1 80 80 GLN CA C 13 58.382 0.3 . 1 . . . . 335 GLN CA . 26708 1 238 . 1 1 80 80 GLN CB C 13 26.889 0.3 . 1 . . . . 335 GLN CB . 26708 1 239 . 1 1 80 80 GLN N N 15 118.802 0.3 . 1 . . . . 335 GLN N . 26708 1 240 . 1 1 81 81 LEU H H 1 8.058 0.020 . 1 . . . . 336 LEU H . 26708 1 241 . 1 1 81 81 LEU CA C 13 56.828 0.3 . 1 . . . . 336 LEU CA . 26708 1 242 . 1 1 81 81 LEU CB C 13 39.737 0.3 . 1 . . . . 336 LEU CB . 26708 1 243 . 1 1 81 81 LEU N N 15 122.060 0.3 . 1 . . . . 336 LEU N . 26708 1 244 . 1 1 82 82 GLN H H 1 8.781 0.020 . 1 . . . . 337 GLN H . 26708 1 245 . 1 1 82 82 GLN CA C 13 59.073 0.3 . 1 . . . . 337 GLN CA . 26708 1 246 . 1 1 82 82 GLN CB C 13 26.844 0.3 . 1 . . . . 337 GLN CB . 26708 1 247 . 1 1 82 82 GLN N N 15 119.890 0.3 . 1 . . . . 337 GLN N . 26708 1 248 . 1 1 83 83 ARG H H 1 7.688 0.020 . 1 . . . . 338 ARG H . 26708 1 249 . 1 1 83 83 ARG CA C 13 59.073 0.3 . 1 . . . . 338 ARG CA . 26708 1 250 . 1 1 83 83 ARG CB C 13 28.444 0.3 . 1 . . . . 338 ARG CB . 26708 1 251 . 1 1 83 83 ARG N N 15 120.286 0.3 . 1 . . . . 338 ARG N . 26708 1 252 . 1 1 84 84 GLU H H 1 8.058 0.020 . 1 . . . . 339 GLU H . 26708 1 253 . 1 1 84 84 GLU CA C 13 58.673 0.3 . 1 . . . . 339 GLU CA . 26708 1 254 . 1 1 84 84 GLU CB C 13 28.444 0.3 . 1 . . . . 339 GLU CB . 26708 1 255 . 1 1 84 84 GLU N N 15 121.022 0.3 . 1 . . . . 339 GLU N . 26708 1 256 . 1 1 85 85 TYR H H 1 9.368 0.020 . 1 . . . . 340 TYR H . 26708 1 257 . 1 1 85 85 TYR CA C 13 61.170 0.3 . 1 . . . . 340 TYR CA . 26708 1 258 . 1 1 85 85 TYR CB C 13 37.635 0.3 . 1 . . . . 340 TYR CB . 26708 1 259 . 1 1 85 85 TYR N N 15 122.961 0.3 . 1 . . . . 340 TYR N . 26708 1 260 . 1 1 86 86 SER H H 1 8.338 0.020 . 1 . . . . 341 SER H . 26708 1 261 . 1 1 86 86 SER CA C 13 61.510 0.3 . 1 . . . . 341 SER CA . 26708 1 262 . 1 1 86 86 SER N N 15 114.614 0.3 . 1 . . . . 341 SER N . 26708 1 263 . 1 1 87 87 LYS H H 1 7.735 0.020 . 1 . . . . 342 LYS H . 26708 1 264 . 1 1 87 87 LYS CA C 13 58.873 0.3 . 1 . . . . 342 LYS CA . 26708 1 265 . 1 1 87 87 LYS CB C 13 31.216 0.3 . 1 . . . . 342 LYS CB . 26708 1 266 . 1 1 87 87 LYS N N 15 122.641 0.3 . 1 . . . . 342 LYS N . 26708 1 267 . 1 1 88 88 LEU H H 1 7.903 0.020 . 1 . . . . 343 LEU H . 26708 1 268 . 1 1 88 88 LEU CA C 13 56.912 0.3 . 1 . . . . 343 LEU CA . 26708 1 269 . 1 1 88 88 LEU CB C 13 40.142 0.3 . 1 . . . . 343 LEU CB . 26708 1 270 . 1 1 88 88 LEU N N 15 122.574 0.3 . 1 . . . . 343 LEU N . 26708 1 271 . 1 1 89 89 LYS H H 1 8.460 0.020 . 1 . . . . 344 LYS H . 26708 1 272 . 1 1 89 89 LYS CA C 13 59.076 0.3 . 1 . . . . 344 LYS CA . 26708 1 273 . 1 1 89 89 LYS CB C 13 30.608 0.3 . 1 . . . . 344 LYS CB . 26708 1 274 . 1 1 89 89 LYS N N 15 119.533 0.3 . 1 . . . . 344 LYS N . 26708 1 275 . 1 1 90 90 ALA H H 1 7.400 0.020 . 1 . . . . 345 ALA H . 26708 1 276 . 1 1 90 90 ALA CA C 13 53.666 0.3 . 1 . . . . 345 ALA CA . 26708 1 277 . 1 1 90 90 ALA CB C 13 17.219 0.3 . 1 . . . . 345 ALA CB . 26708 1 278 . 1 1 90 90 ALA N N 15 118.563 0.3 . 1 . . . . 345 ALA N . 26708 1 279 . 1 1 91 91 SER H H 1 7.650 0.020 . 1 . . . . 346 SER H . 26708 1 280 . 1 1 91 91 SER CA C 13 59.246 0.3 . 1 . . . . 346 SER CA . 26708 1 281 . 1 1 91 91 SER CB C 13 63.244 0.3 . 1 . . . . 346 SER CB . 26708 1 282 . 1 1 91 91 SER N N 15 112.609 0.3 . 1 . . . . 346 SER N . 26708 1 283 . 1 1 92 92 CYS H H 1 7.886 0.020 . 1 . . . . 347 CYS H . 26708 1 284 . 1 1 92 92 CYS CA C 13 56.101 0.3 . 1 . . . . 347 CYS CA . 26708 1 285 . 1 1 92 92 CYS CB C 13 42.374 0.3 . 1 . . . . 347 CYS CB . 26708 1 286 . 1 1 92 92 CYS N N 15 120.841 0.3 . 1 . . . . 347 CYS N . 26708 1 287 . 1 1 93 93 GLN H H 1 8.057 0.020 . 1 . . . . 348 GLN H . 26708 1 288 . 1 1 93 93 GLN CA C 13 55.357 0.3 . 1 . . . . 348 GLN CA . 26708 1 289 . 1 1 93 93 GLN CB C 13 28.376 0.3 . 1 . . . . 348 GLN CB . 26708 1 290 . 1 1 93 93 GLN N N 15 120.890 0.3 . 1 . . . . 348 GLN N . 26708 1 291 . 1 1 94 94 GLU H H 1 8.213 0.020 . 1 . . . . 349 GLU H . 26708 1 292 . 1 1 94 94 GLU CA C 13 56.088 0.3 . 1 . . . . 349 GLU CA . 26708 1 293 . 1 1 94 94 GLU CB C 13 29.352 0.3 . 1 . . . . 349 GLU CB . 26708 1 294 . 1 1 94 94 GLU N N 15 122.814 0.3 . 1 . . . . 349 GLU N . 26708 1 295 . 1 1 95 95 SER H H 1 7.846 0.020 . 1 . . . . 350 SER H . 26708 1 296 . 1 1 95 95 SER CA C 13 59.492 0.3 . 1 . . . . 350 SER CA . 26708 1 297 . 1 1 95 95 SER CB C 13 64.165 0.3 . 1 . . . . 350 SER CB . 26708 1 298 . 1 1 95 95 SER N N 15 122.687 0.3 . 1 . . . . 350 SER N . 26708 1 stop_ save_