data_26599 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26599 _Entry.Title ; 1H, 13Ca, 13Cb and 15N chemical shift assignment of coiled-coil motif from human Thanatos-associated protein 11 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-06 _Entry.Accession_date 2015-07-06 _Entry.Last_release_date 2016-05-09 _Entry.Original_release_date 2016-05-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Cyprian Cukier . D. . . 26599 2 Alain Milon . . . . 26599 3 Virginie Gervais . . . . 26599 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Insitute of Pharmacology and Structural Biology' . 26599 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26599 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 130 26599 '15N chemical shifts' 66 26599 '1H chemical shifts' 66 26599 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-05-24 2015-07-06 update BMRB 'update entry citation' 26599 1 . . 2016-05-09 2015-07-06 original author 'original release' 26599 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5AJS 'X-ray structure of coiled-coil motif of THAP11' 26599 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 26599 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26975212 _Citation.Full_citation . _Citation.Title ; The C-terminal region of the transcriptional regulator THAP11 forms a parallel coiled-coil domain involved in protein dimerization ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 194 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 337 _Citation.Page_last 346 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Cyprian Cukier . D. . . 26599 1 2 Virginie Gervais . . . . 26599 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26599 _Assembly.ID 1 _Assembly.Name 'THAP11 coiled-coil dimer' _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 16075 _Assembly.Enzyme_commission_number . _Assembly.Details 'a parallel dimeric coiled-coil from THAP11' _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 'THAP11 coiled-coil, chain A' 1 $THAP11 A . yes native no no 1 . . 26599 1 2 'THAP11 coiled-coil, chain B' 1 $THAP11 B . yes native no no 1 . . 26599 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 5AJS . . X-ray 2.3 'X-ray structure of the coiled-coil dimer' . 26599 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_THAP11 _Entity.Sf_category entity _Entity.Sf_framecode THAP11 _Entity.Entry_ID 26599 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name THAP11 _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 ; GAMGTTEEELLRKLNEQRDI LALMEVKMKEMKGSIRHLRL TEAKLREELREKDRLLAMAV IRKKHGMY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; N-terminal GAM residues are the result of clonic procedure. The C-terminal Y residue was introduced to facilitate protein quantification. This is a coiled-coil motif of THAP11 protein. ; _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8038 _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 1 yes UNP Q96EK4 . THAP11 . . . . . . . . . . . . . . 26599 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'transcription factor' 26599 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 1 248 GLY . 26599 1 2 249 ALA . 26599 1 3 250 MET . 26599 1 4 251 GLY . 26599 1 5 252 THR . 26599 1 6 253 THR . 26599 1 7 254 GLU . 26599 1 8 255 GLU . 26599 1 9 256 GLU . 26599 1 10 257 LEU . 26599 1 11 258 LEU . 26599 1 12 259 ARG . 26599 1 13 260 LYS . 26599 1 14 261 LEU . 26599 1 15 262 ASN . 26599 1 16 263 GLU . 26599 1 17 264 GLN . 26599 1 18 265 ARG . 26599 1 19 266 ASP . 26599 1 20 267 ILE . 26599 1 21 268 LEU . 26599 1 22 269 ALA . 26599 1 23 270 LEU . 26599 1 24 271 MET . 26599 1 25 272 GLU . 26599 1 26 273 VAL . 26599 1 27 274 LYS . 26599 1 28 275 MET . 26599 1 29 276 LYS . 26599 1 30 277 GLU . 26599 1 31 278 MET . 26599 1 32 279 LYS . 26599 1 33 280 GLY . 26599 1 34 281 SER . 26599 1 35 282 ILE . 26599 1 36 283 ARG . 26599 1 37 284 HIS . 26599 1 38 285 LEU . 26599 1 39 286 ARG . 26599 1 40 287 LEU . 26599 1 41 288 THR . 26599 1 42 289 GLU . 26599 1 43 290 ALA . 26599 1 44 291 LYS . 26599 1 45 292 LEU . 26599 1 46 293 ARG . 26599 1 47 294 GLU . 26599 1 48 295 GLU . 26599 1 49 296 LEU . 26599 1 50 297 ARG . 26599 1 51 298 GLU . 26599 1 52 299 LYS . 26599 1 53 300 ASP . 26599 1 54 301 ARG . 26599 1 55 302 LEU . 26599 1 56 303 LEU . 26599 1 57 304 ALA . 26599 1 58 305 MET . 26599 1 59 306 ALA . 26599 1 60 307 VAL . 26599 1 61 308 ILE . 26599 1 62 309 ARG . 26599 1 63 310 LYS . 26599 1 64 311 LYS . 26599 1 65 312 HIS . 26599 1 66 313 GLY . 26599 1 67 314 MET . 26599 1 68 315 TYR . 26599 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 26599 1 . ALA 2 2 26599 1 . MET 3 3 26599 1 . GLY 4 4 26599 1 . THR 5 5 26599 1 . THR 6 6 26599 1 . GLU 7 7 26599 1 . GLU 8 8 26599 1 . GLU 9 9 26599 1 . LEU 10 10 26599 1 . LEU 11 11 26599 1 . ARG 12 12 26599 1 . LYS 13 13 26599 1 . LEU 14 14 26599 1 . ASN 15 15 26599 1 . GLU 16 16 26599 1 . GLN 17 17 26599 1 . ARG 18 18 26599 1 . ASP 19 19 26599 1 . ILE 20 20 26599 1 . LEU 21 21 26599 1 . ALA 22 22 26599 1 . LEU 23 23 26599 1 . MET 24 24 26599 1 . GLU 25 25 26599 1 . VAL 26 26 26599 1 . LYS 27 27 26599 1 . MET 28 28 26599 1 . LYS 29 29 26599 1 . GLU 30 30 26599 1 . MET 31 31 26599 1 . LYS 32 32 26599 1 . GLY 33 33 26599 1 . SER 34 34 26599 1 . ILE 35 35 26599 1 . ARG 36 36 26599 1 . HIS 37 37 26599 1 . LEU 38 38 26599 1 . ARG 39 39 26599 1 . LEU 40 40 26599 1 . THR 41 41 26599 1 . GLU 42 42 26599 1 . ALA 43 43 26599 1 . LYS 44 44 26599 1 . LEU 45 45 26599 1 . ARG 46 46 26599 1 . GLU 47 47 26599 1 . GLU 48 48 26599 1 . LEU 49 49 26599 1 . ARG 50 50 26599 1 . GLU 51 51 26599 1 . LYS 52 52 26599 1 . ASP 53 53 26599 1 . ARG 54 54 26599 1 . LEU 55 55 26599 1 . LEU 56 56 26599 1 . ALA 57 57 26599 1 . MET 58 58 26599 1 . ALA 59 59 26599 1 . VAL 60 60 26599 1 . ILE 61 61 26599 1 . ARG 62 62 26599 1 . LYS 63 63 26599 1 . LYS 64 64 26599 1 . HIS 65 65 26599 1 . GLY 66 66 26599 1 . MET 67 67 26599 1 . TYR 68 68 26599 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 26599 _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 $THAP11 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . thap11 . 26599 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 26599 _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 $THAP11 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pETM-20 . . . 26599 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26599 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 THAP11 [U-15N] . . 1 $THAP11 . . . 0.28 0.46 mM . . . . 26599 1 2 'sodium/potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 26599 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26599 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26599 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26599 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26599 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 THAP11 '[U-13C; U-15N]' . . 1 $THAP11 . . . 0.3 0.5 mM . . . . 26599 2 2 'sodium/potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 26599 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26599 2 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 26599 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26599 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26599 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26599 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 26599 1 pressure 1 . atm 26599 1 temperature 310 . K 26599 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26599 _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' . . 26599 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26599 1 processing 26599 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26599 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26599 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26599 2 'data analysis' 26599 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 26599 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 26599 _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 Avance . 600 . . . 26599 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 26599 _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 . . . . . . . . . . . . . . . . 26599 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26599 1 3 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26599 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26599 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26599 1 6 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26599 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 26599 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26599 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26599 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26599 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 26599 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D CBCA(CO)NH' . . . 26599 1 3 '3D HNCA' . . . 26599 1 6 '3D HNCACB' . . . 26599 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 $SPARKY . . 26599 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 45.179 0.023 . 1 . . . . 248 G CA . 26599 1 2 . 1 1 2 2 ALA H H 1 8.181 0.001 . 1 . . . . 249 A H . 26599 1 3 . 1 1 2 2 ALA CA C 13 52.685 0.121 . 1 . . . . 249 A CA . 26599 1 4 . 1 1 2 2 ALA CB C 13 19.433 0.048 . 1 . . . . 249 A CB . 26599 1 5 . 1 1 2 2 ALA N N 15 123.637 0.029 . 1 . . . . 249 A N . 26599 1 6 . 1 1 3 3 MET H H 1 8.518 0.001 . 1 . . . . 250 M H . 26599 1 7 . 1 1 3 3 MET CA C 13 55.681 0.036 . 1 . . . . 250 M CA . 26599 1 8 . 1 1 3 3 MET CB C 13 33.234 0.005 . 1 . . . . 250 M CB . 26599 1 9 . 1 1 3 3 MET N N 15 119.472 0.013 . 1 . . . . 250 M N . 26599 1 10 . 1 1 4 4 GLY H H 1 8.462 0.001 . 1 . . . . 251 G H . 26599 1 11 . 1 1 4 4 GLY CA C 13 45.352 0.032 . 1 . . . . 251 G CA . 26599 1 12 . 1 1 4 4 GLY N N 15 110.326 0.015 . 1 . . . . 251 G N . 26599 1 13 . 1 1 5 5 THR H H 1 8.105 0.002 . 1 . . . . 252 T H . 26599 1 14 . 1 1 5 5 THR CA C 13 62.288 0.073 . 1 . . . . 252 T CA . 26599 1 15 . 1 1 5 5 THR CB C 13 70.059 0.021 . 1 . . . . 252 T CB . 26599 1 16 . 1 1 5 5 THR N N 15 113.232 0.010 . 1 . . . . 252 T N . 26599 1 17 . 1 1 6 6 THR H H 1 8.307 0.001 . 1 . . . . 253 T H . 26599 1 18 . 1 1 6 6 THR CA C 13 63.601 0.075 . 1 . . . . 253 T CA . 26599 1 19 . 1 1 6 6 THR CB C 13 70.013 0.085 . 1 . . . . 253 T CB . 26599 1 20 . 1 1 6 6 THR N N 15 116.089 0.007 . 1 . . . . 253 T N . 26599 1 21 . 1 1 7 7 GLU H H 1 8.875 0.002 . 1 . . . . 254 E H . 26599 1 22 . 1 1 7 7 GLU CA C 13 60.669 0.017 . 1 . . . . 254 E CA . 26599 1 23 . 1 1 7 7 GLU CB C 13 29.604 0.000 . 1 . . . . 254 E CB . 26599 1 24 . 1 1 7 7 GLU N N 15 121.927 0.014 . 1 . . . . 254 E N . 26599 1 25 . 1 1 8 8 GLU H H 1 8.243 0.002 . 1 . . . . 255 E H . 26599 1 26 . 1 1 8 8 GLU CA C 13 59.954 0.093 . 1 . . . . 255 E CA . 26599 1 27 . 1 1 8 8 GLU CB C 13 29.528 0.090 . 1 . . . . 255 E CB . 26599 1 28 . 1 1 8 8 GLU N N 15 117.606 0.049 . 1 . . . . 255 E N . 26599 1 29 . 1 1 9 9 GLU H H 1 7.840 0.005 . 1 . . . . 256 E H . 26599 1 30 . 1 1 9 9 GLU CA C 13 59.176 0.063 . 1 . . . . 256 E CA . 26599 1 31 . 1 1 9 9 GLU CB C 13 29.647 0.036 . 1 . . . . 256 E CB . 26599 1 32 . 1 1 9 9 GLU N N 15 119.902 0.099 . 1 . . . . 256 E N . 26599 1 33 . 1 1 10 10 LEU H H 1 8.161 0.004 . 1 . . . . 257 L H . 26599 1 34 . 1 1 10 10 LEU CA C 13 58.200 0.012 . 1 . . . . 257 L CA . 26599 1 35 . 1 1 10 10 LEU CB C 13 42.564 0.000 . 1 . . . . 257 L CB . 26599 1 36 . 1 1 10 10 LEU N N 15 120.359 0.114 . 1 . . . . 257 L N . 26599 1 37 . 1 1 11 11 LEU H H 1 8.390 0.004 . 1 . . . . 258 L H . 26599 1 38 . 1 1 11 11 LEU CA C 13 58.071 0.061 . 1 . . . . 258 L CA . 26599 1 39 . 1 1 11 11 LEU CB C 13 41.747 0.000 . 1 . . . . 258 L CB . 26599 1 40 . 1 1 11 11 LEU N N 15 119.246 0.024 . 1 . . . . 258 L N . 26599 1 41 . 1 1 12 12 ARG H H 1 7.854 0.003 . 1 . . . . 259 R H . 26599 1 42 . 1 1 12 12 ARG CA C 13 59.849 0.099 . 1 . . . . 259 R CA . 26599 1 43 . 1 1 12 12 ARG CB C 13 29.852 0.061 . 1 . . . . 259 R CB . 26599 1 44 . 1 1 12 12 ARG N N 15 119.535 0.024 . 1 . . . . 259 R N . 26599 1 45 . 1 1 13 13 LYS H H 1 8.014 0.004 . 1 . . . . 260 K H . 26599 1 46 . 1 1 13 13 LYS CA C 13 59.207 0.018 . 1 . . . . 260 K CA . 26599 1 47 . 1 1 13 13 LYS CB C 13 32.228 0.000 . 1 . . . . 260 K CB . 26599 1 48 . 1 1 13 13 LYS N N 15 120.301 0.037 . 1 . . . . 260 K N . 26599 1 49 . 1 1 14 14 LEU H H 1 8.580 0.003 . 1 . . . . 261 L H . 26599 1 50 . 1 1 14 14 LEU CA C 13 58.273 0.180 . 1 . . . . 261 L CA . 26599 1 51 . 1 1 14 14 LEU CB C 13 42.319 0.000 . 1 . . . . 261 L CB . 26599 1 52 . 1 1 14 14 LEU N N 15 122.281 0.081 . 1 . . . . 261 L N . 26599 1 53 . 1 1 15 15 ASN H H 1 8.233 0.002 . 1 . . . . 262 N H . 26599 1 54 . 1 1 15 15 ASN CA C 13 56.155 0.037 . 1 . . . . 262 N CA . 26599 1 55 . 1 1 15 15 ASN CB C 13 37.971 0.000 . 1 . . . . 262 N CB . 26599 1 56 . 1 1 15 15 ASN N N 15 118.951 0.080 . 1 . . . . 262 N N . 26599 1 57 . 1 1 16 16 GLU H H 1 8.268 0.005 . 1 . . . . 263 E H . 26599 1 58 . 1 1 16 16 GLU CA C 13 59.656 0.176 . 1 . . . . 263 E CA . 26599 1 59 . 1 1 16 16 GLU CB C 13 29.875 0.000 . 1 . . . . 263 E CB . 26599 1 60 . 1 1 16 16 GLU N N 15 121.411 0.048 . 1 . . . . 263 E N . 26599 1 61 . 1 1 17 17 GLN H H 1 8.313 0.002 . 1 . . . . 264 Q H . 26599 1 62 . 1 1 17 17 GLN CA C 13 59.240 0.046 . 1 . . . . 264 Q CA . 26599 1 63 . 1 1 17 17 GLN CB C 13 29.238 0.000 . 1 . . . . 264 Q CB . 26599 1 64 . 1 1 17 17 GLN N N 15 117.387 0.017 . 1 . . . . 264 Q N . 26599 1 65 . 1 1 18 18 ARG H H 1 8.174 0.001 . 1 . . . . 265 R H . 26599 1 66 . 1 1 18 18 ARG CA C 13 59.888 0.015 . 1 . . . . 265 R CA . 26599 1 67 . 1 1 18 18 ARG CB C 13 29.813 0.000 . 1 . . . . 265 R CB . 26599 1 68 . 1 1 18 18 ARG N N 15 119.980 0.026 . 1 . . . . 265 R N . 26599 1 69 . 1 1 19 19 ASP H H 1 7.827 0.003 . 1 . . . . 266 D H . 26599 1 70 . 1 1 19 19 ASP CA C 13 57.484 0.069 . 1 . . . . 266 D CA . 26599 1 71 . 1 1 19 19 ASP CB C 13 40.127 0.007 . 1 . . . . 266 D CB . 26599 1 72 . 1 1 19 19 ASP N N 15 120.910 0.026 . 1 . . . . 266 D N . 26599 1 73 . 1 1 20 20 ILE H H 1 7.905 0.006 . 1 . . . . 267 I H . 26599 1 74 . 1 1 20 20 ILE CA C 13 65.131 0.044 . 1 . . . . 267 I CA . 26599 1 75 . 1 1 20 20 ILE CB C 13 38.120 0.000 . 1 . . . . 267 I CB . 26599 1 76 . 1 1 20 20 ILE N N 15 122.225 0.030 . 1 . . . . 267 I N . 26599 1 77 . 1 1 21 21 LEU H H 1 8.476 0.003 . 1 . . . . 268 L H . 26599 1 78 . 1 1 21 21 LEU CA C 13 58.870 0.040 . 1 . . . . 268 L CA . 26599 1 79 . 1 1 21 21 LEU CB C 13 41.818 0.000 . 1 . . . . 268 L CB . 26599 1 80 . 1 1 21 21 LEU N N 15 121.925 0.028 . 1 . . . . 268 L N . 26599 1 81 . 1 1 22 22 ALA H H 1 7.987 0.002 . 1 . . . . 269 A H . 26599 1 82 . 1 1 22 22 ALA CA C 13 55.252 0.034 . 1 . . . . 269 A CA . 26599 1 83 . 1 1 22 22 ALA CB C 13 18.078 0.000 . 1 . . . . 269 A CB . 26599 1 84 . 1 1 22 22 ALA N N 15 120.641 0.018 . 1 . . . . 269 A N . 26599 1 85 . 1 1 23 23 LEU H H 1 7.699 0.002 . 1 . . . . 270 L H . 26599 1 86 . 1 1 23 23 LEU CA C 13 57.751 0.044 . 1 . . . . 270 L CA . 26599 1 87 . 1 1 23 23 LEU CB C 13 41.766 0.000 . 1 . . . . 270 L CB . 26599 1 88 . 1 1 23 23 LEU N N 15 119.699 0.028 . 1 . . . . 270 L N . 26599 1 89 . 1 1 24 24 MET H H 1 8.590 0.001 . 1 . . . . 271 M H . 26599 1 90 . 1 1 24 24 MET CA C 13 59.052 0.097 . 1 . . . . 271 M CA . 26599 1 91 . 1 1 24 24 MET CB C 13 33.026 0.000 . 1 . . . . 271 M CB . 26599 1 92 . 1 1 24 24 MET N N 15 119.941 0.015 . 1 . . . . 271 M N . 26599 1 93 . 1 1 25 25 GLU H H 1 8.387 0.006 . 1 . . . . 272 E H . 26599 1 94 . 1 1 25 25 GLU CA C 13 60.208 0.027 . 1 . . . . 272 E CA . 26599 1 95 . 1 1 25 25 GLU CB C 13 29.636 0.000 . 1 . . . . 272 E CB . 26599 1 96 . 1 1 25 25 GLU N N 15 119.410 0.023 . 1 . . . . 272 E N . 26599 1 97 . 1 1 26 26 VAL H H 1 7.529 0.002 . 1 . . . . 273 V H . 26599 1 98 . 1 1 26 26 VAL CA C 13 66.920 0.052 . 1 . . . . 273 V CA . 26599 1 99 . 1 1 26 26 VAL N N 15 120.001 0.026 . 1 . . . . 273 V N . 26599 1 100 . 1 1 27 27 LYS H H 1 8.014 0.001 . 1 . . . . 274 K H . 26599 1 101 . 1 1 27 27 LYS CA C 13 58.950 0.101 . 1 . . . . 274 K CA . 26599 1 102 . 1 1 27 27 LYS CB C 13 31.875 0.000 . 1 . . . . 274 K CB . 26599 1 103 . 1 1 27 27 LYS N N 15 120.636 0.064 . 1 . . . . 274 K N . 26599 1 104 . 1 1 28 28 MET H H 1 8.907 0.000 . 1 . . . . 275 M H . 26599 1 105 . 1 1 28 28 MET CA C 13 59.762 0.000 . 1 . . . . 275 M CA . 26599 1 106 . 1 1 28 28 MET CB C 13 33.051 0.000 . 1 . . . . 275 M CB . 26599 1 107 . 1 1 28 28 MET N N 15 119.549 0.027 . 1 . . . . 275 M N . 26599 1 108 . 1 1 29 29 LYS H H 1 7.999 0.001 . 1 . . . . 276 K H . 26599 1 109 . 1 1 29 29 LYS CA C 13 60.407 0.040 . 1 . . . . 276 K CA . 26599 1 110 . 1 1 29 29 LYS CB C 13 32.253 0.000 . 1 . . . . 276 K CB . 26599 1 111 . 1 1 29 29 LYS N N 15 120.322 0.011 . 1 . . . . 276 K N . 26599 1 112 . 1 1 30 30 GLU H H 1 8.030 0.005 . 1 . . . . 277 E H . 26599 1 113 . 1 1 30 30 GLU CA C 13 59.417 0.058 . 1 . . . . 277 E CA . 26599 1 114 . 1 1 30 30 GLU CB C 13 29.544 0.000 . 1 . . . . 277 E CB . 26599 1 115 . 1 1 30 30 GLU N N 15 121.272 0.010 . 1 . . . . 277 E N . 26599 1 116 . 1 1 31 31 MET H H 1 8.465 0.009 . 1 . . . . 278 M H . 26599 1 117 . 1 1 31 31 MET CA C 13 60.021 0.048 . 1 . . . . 278 M CA . 26599 1 118 . 1 1 31 31 MET CB C 13 34.162 0.000 . 1 . . . . 278 M CB . 26599 1 119 . 1 1 31 31 MET N N 15 120.222 0.044 . 1 . . . . 278 M N . 26599 1 120 . 1 1 32 32 LYS H H 1 8.560 0.011 . 1 . . . . 279 K H . 26599 1 121 . 1 1 32 32 LYS CA C 13 60.343 0.039 . 1 . . . . 279 K CA . 26599 1 122 . 1 1 32 32 LYS CB C 13 32.509 0.000 . 1 . . . . 279 K CB . 26599 1 123 . 1 1 32 32 LYS N N 15 119.971 0.062 . 1 . . . . 279 K N . 26599 1 124 . 1 1 33 33 GLY H H 1 7.986 0.002 . 1 . . . . 280 G H . 26599 1 125 . 1 1 33 33 GLY CA C 13 47.184 0.009 . 1 . . . . 280 G CA . 26599 1 126 . 1 1 33 33 GLY N N 15 107.426 0.038 . 1 . . . . 280 G N . 26599 1 127 . 1 1 34 34 SER H H 1 8.243 0.004 . 1 . . . . 281 S H . 26599 1 128 . 1 1 34 34 SER CA C 13 62.086 0.001 . 1 . . . . 281 S CA . 26599 1 129 . 1 1 34 34 SER CB C 13 62.858 0.000 . 1 . . . . 281 S CB . 26599 1 130 . 1 1 34 34 SER N N 15 120.195 0.003 . 1 . . . . 281 S N . 26599 1 131 . 1 1 35 35 ILE H H 1 8.398 0.002 . 1 . . . . 282 I H . 26599 1 132 . 1 1 35 35 ILE CA C 13 66.450 0.022 . 1 . . . . 282 I CA . 26599 1 133 . 1 1 35 35 ILE CB C 13 38.259 0.000 . 1 . . . . 282 I CB . 26599 1 134 . 1 1 35 35 ILE N N 15 122.159 0.057 . 1 . . . . 282 I N . 26599 1 135 . 1 1 36 36 ARG H H 1 7.890 0.003 . 1 . . . . 283 R H . 26599 1 136 . 1 1 36 36 ARG CA C 13 60.030 0.000 . 1 . . . . 283 R CA . 26599 1 137 . 1 1 36 36 ARG CB C 13 29.892 0.000 . 1 . . . . 283 R CB . 26599 1 138 . 1 1 36 36 ARG N N 15 119.334 0.014 . 1 . . . . 283 R N . 26599 1 139 . 1 1 37 37 HIS H H 1 8.082 0.004 . 1 . . . . 284 H H . 26599 1 140 . 1 1 37 37 HIS CA C 13 60.009 0.028 . 1 . . . . 284 H CA . 26599 1 141 . 1 1 37 37 HIS CB C 13 30.337 0.000 . 1 . . . . 284 H CB . 26599 1 142 . 1 1 37 37 HIS N N 15 117.791 0.013 . 1 . . . . 284 H N . 26599 1 143 . 1 1 38 38 LEU H H 1 8.744 0.002 . 1 . . . . 285 L H . 26599 1 144 . 1 1 38 38 LEU CA C 13 58.530 0.023 . 1 . . . . 285 L CA . 26599 1 145 . 1 1 38 38 LEU CB C 13 43.188 0.000 . 1 . . . . 285 L CB . 26599 1 146 . 1 1 38 38 LEU N N 15 122.485 0.041 . 1 . . . . 285 L N . 26599 1 147 . 1 1 39 39 ARG H H 1 8.811 0.003 . 1 . . . . 286 R H . 26599 1 148 . 1 1 39 39 ARG CA C 13 59.948 0.034 . 1 . . . . 286 R CA . 26599 1 149 . 1 1 39 39 ARG CB C 13 29.909 0.000 . 1 . . . . 286 R CB . 26599 1 150 . 1 1 39 39 ARG N N 15 120.264 0.053 . 1 . . . . 286 R N . 26599 1 151 . 1 1 40 40 LEU H H 1 8.032 0.009 . 1 . . . . 287 L H . 26599 1 152 . 1 1 40 40 LEU CA C 13 58.262 0.005 . 1 . . . . 287 L CA . 26599 1 153 . 1 1 40 40 LEU CB C 13 41.436 0.075 . 1 . . . . 287 L CB . 26599 1 154 . 1 1 40 40 LEU N N 15 122.595 0.042 . 1 . . . . 287 L N . 26599 1 155 . 1 1 41 41 THR H H 1 8.233 0.003 . 1 . . . . 288 T H . 26599 1 156 . 1 1 41 41 THR CA C 13 67.012 0.096 . 1 . . . . 288 T CA . 26599 1 157 . 1 1 41 41 THR CB C 13 68.665 0.000 . 1 . . . . 288 T CB . 26599 1 158 . 1 1 41 41 THR N N 15 118.431 0.031 . 1 . . . . 288 T N . 26599 1 159 . 1 1 42 42 GLU H H 1 8.512 0.005 . 1 . . . . 289 E H . 26599 1 160 . 1 1 42 42 GLU CA C 13 60.508 0.048 . 1 . . . . 289 E CA . 26599 1 161 . 1 1 42 42 GLU CB C 13 28.840 0.000 . 1 . . . . 289 E CB . 26599 1 162 . 1 1 42 42 GLU N N 15 122.921 0.069 . 1 . . . . 289 E N . 26599 1 163 . 1 1 43 43 ALA H H 1 7.640 0.009 . 1 . . . . 290 A H . 26599 1 164 . 1 1 43 43 ALA CA C 13 55.384 0.036 . 1 . . . . 290 A CA . 26599 1 165 . 1 1 43 43 ALA CB C 13 18.037 0.005 . 1 . . . . 290 A CB . 26599 1 166 . 1 1 43 43 ALA N N 15 119.424 0.033 . 1 . . . . 290 A N . 26599 1 167 . 1 1 44 44 LYS H H 1 7.899 0.001 . 1 . . . . 291 K H . 26599 1 168 . 1 1 44 44 LYS CA C 13 59.154 0.000 . 1 . . . . 291 K CA . 26599 1 169 . 1 1 44 44 LYS CB C 13 32.288 0.000 . 1 . . . . 291 K CB . 26599 1 170 . 1 1 44 44 LYS N N 15 119.573 0.065 . 1 . . . . 291 K N . 26599 1 171 . 1 1 45 45 LEU H H 1 8.582 0.000 . 1 . . . . 292 L H . 26599 1 172 . 1 1 45 45 LEU CA C 13 57.944 0.038 . 1 . . . . 292 L CA . 26599 1 173 . 1 1 45 45 LEU CB C 13 42.396 0.000 . 1 . . . . 292 L CB . 26599 1 174 . 1 1 45 45 LEU N N 15 120.950 0.000 . 1 . . . . 292 L N . 26599 1 175 . 1 1 46 46 ARG H H 1 8.614 0.006 . 1 . . . . 293 R H . 26599 1 176 . 1 1 46 46 ARG CA C 13 60.773 0.022 . 1 . . . . 293 R CA . 26599 1 177 . 1 1 46 46 ARG CB C 13 29.708 0.000 . 1 . . . . 293 R CB . 26599 1 178 . 1 1 46 46 ARG N N 15 117.460 0.051 . 1 . . . . 293 R N . 26599 1 179 . 1 1 47 47 GLU H H 1 7.885 0.002 . 1 . . . . 294 E H . 26599 1 180 . 1 1 47 47 GLU CA C 13 59.437 0.041 . 1 . . . . 294 E CA . 26599 1 181 . 1 1 47 47 GLU CB C 13 29.473 0.000 . 1 . . . . 294 E CB . 26599 1 182 . 1 1 47 47 GLU N N 15 120.997 0.021 . 1 . . . . 294 E N . 26599 1 183 . 1 1 48 48 GLU H H 1 8.194 0.002 . 1 . . . . 295 E H . 26599 1 184 . 1 1 48 48 GLU CA C 13 59.714 0.064 . 1 . . . . 295 E CA . 26599 1 185 . 1 1 48 48 GLU CB C 13 29.597 0.000 . 1 . . . . 295 E CB . 26599 1 186 . 1 1 48 48 GLU N N 15 122.049 0.005 . 1 . . . . 295 E N . 26599 1 187 . 1 1 49 49 LEU H H 1 8.553 0.003 . 1 . . . . 296 L H . 26599 1 188 . 1 1 49 49 LEU CA C 13 58.686 0.005 . 1 . . . . 296 L CA . 26599 1 189 . 1 1 49 49 LEU CB C 13 42.156 0.000 . 1 . . . . 296 L CB . 26599 1 190 . 1 1 49 49 LEU N N 15 120.918 0.041 . 1 . . . . 296 L N . 26599 1 191 . 1 1 50 50 ARG H H 1 7.782 0.003 . 1 . . . . 297 R H . 26599 1 192 . 1 1 50 50 ARG CA C 13 59.617 0.028 . 1 . . . . 297 R CA . 26599 1 193 . 1 1 50 50 ARG CB C 13 30.094 0.000 . 1 . . . . 297 R CB . 26599 1 194 . 1 1 50 50 ARG N N 15 118.566 0.011 . 1 . . . . 297 R N . 26599 1 195 . 1 1 51 51 GLU H H 1 7.874 0.001 . 1 . . . . 298 E H . 26599 1 196 . 1 1 51 51 GLU CA C 13 58.921 0.045 . 1 . . . . 298 E CA . 26599 1 197 . 1 1 51 51 GLU CB C 13 29.220 0.000 . 1 . . . . 298 E CB . 26599 1 198 . 1 1 51 51 GLU N N 15 120.271 0.033 . 1 . . . . 298 E N . 26599 1 199 . 1 1 52 52 LYS H H 1 8.357 0.005 . 1 . . . . 299 K H . 26599 1 200 . 1 1 52 52 LYS CA C 13 59.697 0.064 . 1 . . . . 299 K CA . 26599 1 201 . 1 1 52 52 LYS CB C 13 31.964 0.000 . 1 . . . . 299 K CB . 26599 1 202 . 1 1 52 52 LYS N N 15 119.484 0.017 . 1 . . . . 299 K N . 26599 1 203 . 1 1 53 53 ASP H H 1 8.542 0.004 . 1 . . . . 300 D H . 26599 1 204 . 1 1 53 53 ASP CA C 13 57.736 0.092 . 1 . . . . 300 D CA . 26599 1 205 . 1 1 53 53 ASP CB C 13 40.443 0.000 . 1 . . . . 300 D CB . 26599 1 206 . 1 1 53 53 ASP N N 15 119.130 0.035 . 1 . . . . 300 D N . 26599 1 207 . 1 1 54 54 ARG H H 1 7.850 0.002 . 1 . . . . 301 R H . 26599 1 208 . 1 1 54 54 ARG CA C 13 59.685 0.000 . 1 . . . . 301 R CA . 26599 1 209 . 1 1 54 54 ARG CB C 13 30.331 0.000 . 1 . . . . 301 R CB . 26599 1 210 . 1 1 54 54 ARG N N 15 122.041 0.011 . 1 . . . . 301 R N . 26599 1 211 . 1 1 55 55 LEU H H 1 8.068 0.006 . 1 . . . . 302 L H . 26599 1 212 . 1 1 55 55 LEU CA C 13 57.856 0.025 . 1 . . . . 302 L CA . 26599 1 213 . 1 1 55 55 LEU CB C 13 42.380 0.000 . 1 . . . . 302 L CB . 26599 1 214 . 1 1 55 55 LEU N N 15 119.972 0.011 . 1 . . . . 302 L N . 26599 1 215 . 1 1 56 56 LEU H H 1 8.576 0.002 . 1 . . . . 303 L H . 26599 1 216 . 1 1 56 56 LEU CA C 13 57.897 0.075 . 1 . . . . 303 L CA . 26599 1 217 . 1 1 56 56 LEU CB C 13 42.078 0.000 . 1 . . . . 303 L CB . 26599 1 218 . 1 1 56 56 LEU N N 15 121.419 0.121 . 1 . . . . 303 L N . 26599 1 219 . 1 1 57 57 ALA H H 1 7.871 0.003 . 1 . . . . 304 A H . 26599 1 220 . 1 1 57 57 ALA CA C 13 54.611 0.147 . 1 . . . . 304 A CA . 26599 1 221 . 1 1 57 57 ALA CB C 13 18.064 0.003 . 1 . . . . 304 A CB . 26599 1 222 . 1 1 57 57 ALA N N 15 120.808 0.039 . 1 . . . . 304 A N . 26599 1 223 . 1 1 58 58 MET H H 1 7.666 0.002 . 1 . . . . 305 M H . 26599 1 224 . 1 1 58 58 MET CA C 13 57.001 0.038 . 1 . . . . 305 M CA . 26599 1 225 . 1 1 58 58 MET CB C 13 32.966 0.210 . 1 . . . . 305 M CB . 26599 1 226 . 1 1 58 58 MET N N 15 115.274 0.027 . 1 . . . . 305 M N . 26599 1 227 . 1 1 59 59 ALA H H 1 7.804 0.013 . 1 . . . . 306 A H . 26599 1 228 . 1 1 59 59 ALA CA C 13 53.722 0.061 . 1 . . . . 306 A CA . 26599 1 229 . 1 1 59 59 ALA CB C 13 19.133 0.038 . 1 . . . . 306 A CB . 26599 1 230 . 1 1 59 59 ALA N N 15 122.299 0.052 . 1 . . . . 306 A N . 26599 1 231 . 1 1 60 60 VAL H H 1 7.818 0.010 . 1 . . . . 307 V H . 26599 1 232 . 1 1 60 60 VAL CA C 13 63.564 0.068 . 1 . . . . 307 V CA . 26599 1 233 . 1 1 60 60 VAL CB C 13 32.545 0.000 . 1 . . . . 307 V CB . 26599 1 234 . 1 1 60 60 VAL N N 15 116.372 0.062 . 1 . . . . 307 V N . 26599 1 235 . 1 1 61 61 ILE H H 1 7.777 0.004 . 1 . . . . 308 I H . 26599 1 236 . 1 1 61 61 ILE CA C 13 62.177 0.191 . 1 . . . . 308 I CA . 26599 1 237 . 1 1 61 61 ILE CB C 13 38.304 0.083 . 1 . . . . 308 I CB . 26599 1 238 . 1 1 61 61 ILE N N 15 122.637 0.040 . 1 . . . . 308 I N . 26599 1 239 . 1 1 62 62 ARG H H 1 8.189 0.014 . 1 . . . . 309 R H . 26599 1 240 . 1 1 62 62 ARG CA C 13 56.856 0.107 . 1 . . . . 309 R CA . 26599 1 241 . 1 1 62 62 ARG CB C 13 30.660 0.134 . 1 . . . . 309 R CB . 26599 1 242 . 1 1 62 62 ARG N N 15 123.735 0.035 . 1 . . . . 309 R N . 26599 1 243 . 1 1 63 63 LYS H H 1 8.096 0.002 . 1 . . . . 310 K H . 26599 1 244 . 1 1 63 63 LYS CA C 13 56.879 0.019 . 1 . . . . 310 K CA . 26599 1 245 . 1 1 63 63 LYS CB C 13 33.149 0.000 . 1 . . . . 310 K CB . 26599 1 246 . 1 1 63 63 LYS N N 15 121.728 0.042 . 1 . . . . 310 K N . 26599 1 247 . 1 1 64 64 LYS H H 1 8.164 0.001 . 1 . . . . 311 K H . 26599 1 248 . 1 1 64 64 LYS CA C 13 56.890 0.000 . 1 . . . . 311 K CA . 26599 1 249 . 1 1 64 64 LYS N N 15 121.737 0.013 . 1 . . . . 311 K N . 26599 1 250 . 1 1 65 65 HIS CA C 13 56.332 0.034 . 1 . . . . 312 H CA . 26599 1 251 . 1 1 65 65 HIS CB C 13 30.378 0.000 . 1 . . . . 312 H CB . 26599 1 252 . 1 1 66 66 GLY H H 1 8.196 0.002 . 1 . . . . 313 G H . 26599 1 253 . 1 1 66 66 GLY CA C 13 45.501 0.050 . 1 . . . . 313 G CA . 26599 1 254 . 1 1 66 66 GLY N N 15 109.874 0.059 . 1 . . . . 313 G N . 26599 1 255 . 1 1 67 67 MET H H 1 8.088 0.003 . 1 . . . . 314 M H . 26599 1 256 . 1 1 67 67 MET CA C 13 55.629 0.031 . 1 . . . . 314 M CA . 26599 1 257 . 1 1 67 67 MET CB C 13 33.082 0.024 . 1 . . . . 314 M CB . 26599 1 258 . 1 1 67 67 MET N N 15 119.772 0.018 . 1 . . . . 314 M N . 26599 1 259 . 1 1 68 68 TYR H H 1 7.609 0.001 . 1 . . . . 315 Y H . 26599 1 260 . 1 1 68 68 TYR CA C 13 59.105 0.021 . 1 . . . . 315 Y CA . 26599 1 261 . 1 1 68 68 TYR CB C 13 39.516 0.000 . 1 . . . . 315 Y CB . 26599 1 262 . 1 1 68 68 TYR N N 15 124.938 0.025 . 1 . . . . 315 Y N . 26599 1 stop_ save_