data_27461 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27461 _Entry.Title ; Human TGIF1 c-term domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-23 _Entry.Accession_date 2018-04-23 _Entry.Last_release_date 2018-04-23 _Entry.Original_release_date 2018-04-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 David 'Sunol Moreno' . . . . 27461 2 'Maria J.' Macias . . . . 27461 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'IRB Barcelona' . 27461 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27461 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 149 27461 '15N chemical shifts' 78 27461 '1H chemical shifts' 78 27461 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 . . 2018-11-07 2018-04-23 update BMRB 'update entry citation' 27461 1 . . 2018-07-17 2018-04-23 original author 'original release' 27461 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27461 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30060237 _Citation.Full_citation . _Citation.Title ; TGIF1 homeodomain interacts with Smad MH1 domain and represses TGF-beta signaling. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 46 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 9220 _Citation.Page_last 9235 _Citation.Year 2018 _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 Ewelina Guca E. . . . 27461 1 2 David Sunol D. . . . 27461 1 3 Lidia Ruiz L. . . . 27461 1 4 Agnieszka Konkol A. . . . 27461 1 5 Jorge Cordero J. . . . 27461 1 6 Carles Torner C. . . . 27461 1 7 Eric Aragon E. . . . 27461 1 8 Pau Martin-Malpartida P. . . . 27461 1 9 Antoni Riera A. . . . 27461 1 10 Maria Macias M. J. . . 27461 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27461 _Assembly.ID 1 _Assembly.Name TGIF1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 TGIF1 1 $TGIF1 A . yes native no no . . . 27461 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TGIF1 _Entity.Sf_category entity _Entity.Sf_framecode TGIF1 _Entity.Entry_ID 27461 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TGIF1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGIKNFMPALEETPFHSC TAGPNPTLGRPLSPKPSSPG SVLARPSVICHTTVTALKDV PFSLCQSVGVGQNTDIQQIA AKNFTDTSLMYPED ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 Q15583 . TGIF1 . . . . . . . . . . . . . . 27461 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 1 254 GLY . 27461 1 2 255 ALA . 27461 1 3 256 MET . 27461 1 4 257 GLY . 27461 1 5 258 ILE . 27461 1 6 259 LYS . 27461 1 7 260 ASN . 27461 1 8 261 PHE . 27461 1 9 262 MET . 27461 1 10 263 PRO . 27461 1 11 264 ALA . 27461 1 12 265 LEU . 27461 1 13 266 GLU . 27461 1 14 267 GLU . 27461 1 15 268 THR . 27461 1 16 269 PRO . 27461 1 17 270 PHE . 27461 1 18 271 HIS . 27461 1 19 272 SER . 27461 1 20 273 CYS . 27461 1 21 274 THR . 27461 1 22 275 ALA . 27461 1 23 276 GLY . 27461 1 24 277 PRO . 27461 1 25 278 ASN . 27461 1 26 279 PRO . 27461 1 27 280 THR . 27461 1 28 281 LEU . 27461 1 29 282 GLY . 27461 1 30 283 ARG . 27461 1 31 284 PRO . 27461 1 32 285 LEU . 27461 1 33 286 SER . 27461 1 34 287 PRO . 27461 1 35 288 LYS . 27461 1 36 289 PRO . 27461 1 37 290 SER . 27461 1 38 291 SER . 27461 1 39 292 PRO . 27461 1 40 293 GLY . 27461 1 41 294 SER . 27461 1 42 295 VAL . 27461 1 43 296 LEU . 27461 1 44 297 ALA . 27461 1 45 298 ARG . 27461 1 46 299 PRO . 27461 1 47 300 SER . 27461 1 48 301 VAL . 27461 1 49 302 ILE . 27461 1 50 303 CYS . 27461 1 51 304 HIS . 27461 1 52 305 THR . 27461 1 53 306 THR . 27461 1 54 307 VAL . 27461 1 55 308 THR . 27461 1 56 309 ALA . 27461 1 57 310 LEU . 27461 1 58 311 LYS . 27461 1 59 312 ASP . 27461 1 60 313 VAL . 27461 1 61 314 PRO . 27461 1 62 315 PHE . 27461 1 63 316 SER . 27461 1 64 317 LEU . 27461 1 65 318 CYS . 27461 1 66 319 GLN . 27461 1 67 320 SER . 27461 1 68 321 VAL . 27461 1 69 322 GLY . 27461 1 70 323 VAL . 27461 1 71 324 GLY . 27461 1 72 325 GLN . 27461 1 73 326 ASN . 27461 1 74 327 THR . 27461 1 75 328 ASP . 27461 1 76 329 ILE . 27461 1 77 330 GLN . 27461 1 78 331 GLN . 27461 1 79 332 ILE . 27461 1 80 333 ALA . 27461 1 81 334 ALA . 27461 1 82 335 LYS . 27461 1 83 336 ASN . 27461 1 84 337 PHE . 27461 1 85 338 THR . 27461 1 86 339 ASP . 27461 1 87 340 THR . 27461 1 88 341 SER . 27461 1 89 342 LEU . 27461 1 90 343 MET . 27461 1 91 344 TYR . 27461 1 92 345 PRO . 27461 1 93 346 GLU . 27461 1 94 347 ASP . 27461 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 27461 1 . ALA 2 2 27461 1 . MET 3 3 27461 1 . GLY 4 4 27461 1 . ILE 5 5 27461 1 . LYS 6 6 27461 1 . ASN 7 7 27461 1 . PHE 8 8 27461 1 . MET 9 9 27461 1 . PRO 10 10 27461 1 . ALA 11 11 27461 1 . LEU 12 12 27461 1 . GLU 13 13 27461 1 . GLU 14 14 27461 1 . THR 15 15 27461 1 . PRO 16 16 27461 1 . PHE 17 17 27461 1 . HIS 18 18 27461 1 . SER 19 19 27461 1 . CYS 20 20 27461 1 . THR 21 21 27461 1 . ALA 22 22 27461 1 . GLY 23 23 27461 1 . PRO 24 24 27461 1 . ASN 25 25 27461 1 . PRO 26 26 27461 1 . THR 27 27 27461 1 . LEU 28 28 27461 1 . GLY 29 29 27461 1 . ARG 30 30 27461 1 . PRO 31 31 27461 1 . LEU 32 32 27461 1 . SER 33 33 27461 1 . PRO 34 34 27461 1 . LYS 35 35 27461 1 . PRO 36 36 27461 1 . SER 37 37 27461 1 . SER 38 38 27461 1 . PRO 39 39 27461 1 . GLY 40 40 27461 1 . SER 41 41 27461 1 . VAL 42 42 27461 1 . LEU 43 43 27461 1 . ALA 44 44 27461 1 . ARG 45 45 27461 1 . PRO 46 46 27461 1 . SER 47 47 27461 1 . VAL 48 48 27461 1 . ILE 49 49 27461 1 . CYS 50 50 27461 1 . HIS 51 51 27461 1 . THR 52 52 27461 1 . THR 53 53 27461 1 . VAL 54 54 27461 1 . THR 55 55 27461 1 . ALA 56 56 27461 1 . LEU 57 57 27461 1 . LYS 58 58 27461 1 . ASP 59 59 27461 1 . VAL 60 60 27461 1 . PRO 61 61 27461 1 . PHE 62 62 27461 1 . SER 63 63 27461 1 . LEU 64 64 27461 1 . CYS 65 65 27461 1 . GLN 66 66 27461 1 . SER 67 67 27461 1 . VAL 68 68 27461 1 . GLY 69 69 27461 1 . VAL 70 70 27461 1 . GLY 71 71 27461 1 . GLN 72 72 27461 1 . ASN 73 73 27461 1 . THR 74 74 27461 1 . ASP 75 75 27461 1 . ILE 76 76 27461 1 . GLN 77 77 27461 1 . GLN 78 78 27461 1 . ILE 79 79 27461 1 . ALA 80 80 27461 1 . ALA 81 81 27461 1 . LYS 82 82 27461 1 . ASN 83 83 27461 1 . PHE 84 84 27461 1 . THR 85 85 27461 1 . ASP 86 86 27461 1 . THR 87 87 27461 1 . SER 88 88 27461 1 . LEU 89 89 27461 1 . MET 90 90 27461 1 . TYR 91 91 27461 1 . PRO 92 92 27461 1 . GLU 93 93 27461 1 . ASP 94 94 27461 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 27461 _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 $TGIF1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27461 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 27461 _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 $TGIF1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . petM11 . . . 27461 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27461 _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 TGIF1 '[U-100% 13C; U-100% 15N]' . . 1 $TGIF1 . . 100 . . mM . . . . 27461 1 2 D2O [U-2H] . . . . . . 10 . . '% v/v' . . . . 27461 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27461 1 4 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 27461 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 27461 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 27461 _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 5.25 . pH 27461 1 pressure 1 . atm 27461 1 temperature 298 . K 27461 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27461 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27461 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27461 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27461 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27461 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27461 2 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 27461 _Software.ID 3 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27461 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27461 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_blanquito _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode blanquito _NMR_spectrometer.Entry_ID 27461 _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 27461 _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 blanquito Bruker Avance . 600 . . . 27461 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 27461 _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 $blanquito . . . . . . . . . . . . . . . . 27461 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $blanquito . . . . . . . . . . . . . . . . 27461 1 3 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $blanquito . . . . . . . . . . . . . . . . 27461 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 27461 _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 . . . . . 27461 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27461 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27461 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 27461 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27461 1 2 '3D HNCACB' . . . 27461 1 3 '3D HN(CO)CACB' . . . 27461 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 MET H H 1 8.392 0.000 . 1 . . . . . 256 MET H . 27461 1 2 . 1 1 3 3 MET CA C 13 55.302 0.001 . 1 . . . . . 256 MET CA . 27461 1 3 . 1 1 3 3 MET CB C 13 32.505 0.058 . 1 . . . . . 256 MET CB . 27461 1 4 . 1 1 3 3 MET N N 15 119.758 0.002 . 1 . . . . . 256 MET N . 27461 1 5 . 1 1 4 4 GLY H H 1 8.258 0.000 . 1 . . . . . 257 GLY H . 27461 1 6 . 1 1 4 4 GLY CA C 13 45.058 0.006 . 1 . . . . . 257 GLY CA . 27461 1 7 . 1 1 4 4 GLY N N 15 110.237 0.007 . 1 . . . . . 257 GLY N . 27461 1 8 . 1 1 5 5 ILE H H 1 7.844 0.000 . 1 . . . . . 258 ILE H . 27461 1 9 . 1 1 5 5 ILE CA C 13 60.880 0.006 . 1 . . . . . 258 ILE CA . 27461 1 10 . 1 1 5 5 ILE CB C 13 38.452 0.008 . 1 . . . . . 258 ILE CB . 27461 1 11 . 1 1 5 5 ILE N N 15 120.203 0.009 . 1 . . . . . 258 ILE N . 27461 1 12 . 1 1 6 6 LYS H H 1 8.260 0.001 . 1 . . . . . 259 LYS H . 27461 1 13 . 1 1 6 6 LYS CA C 13 56.041 0.006 . 1 . . . . . 259 LYS CA . 27461 1 14 . 1 1 6 6 LYS CB C 13 32.760 0.011 . 1 . . . . . 259 LYS CB . 27461 1 15 . 1 1 6 6 LYS N N 15 125.441 0.011 . 1 . . . . . 259 LYS N . 27461 1 16 . 1 1 7 7 ASN H H 1 8.210 0.001 . 1 . . . . . 260 ASN H . 27461 1 17 . 1 1 7 7 ASN CA C 13 52.913 0.020 . 1 . . . . . 260 ASN CA . 27461 1 18 . 1 1 7 7 ASN CB C 13 38.701 0.000 . 1 . . . . . 260 ASN CB . 27461 1 19 . 1 1 7 7 ASN N N 15 119.826 0.009 . 1 . . . . . 260 ASN N . 27461 1 20 . 1 1 8 8 PHE H H 1 8.022 0.002 . 1 . . . . . 261 PHE H . 27461 1 21 . 1 1 8 8 PHE CA C 13 57.604 0.003 . 1 . . . . . 261 PHE CA . 27461 1 22 . 1 1 8 8 PHE CB C 13 39.358 0.020 . 1 . . . . . 261 PHE CB . 27461 1 23 . 1 1 8 8 PHE N N 15 120.495 0.007 . 1 . . . . . 261 PHE N . 27461 1 24 . 1 1 9 9 MET H H 1 7.980 0.001 . 1 . . . . . 262 MET H . 27461 1 25 . 1 1 9 9 MET CA C 13 52.503 0.000 . 1 . . . . . 262 MET CA . 27461 1 26 . 1 1 9 9 MET CB C 13 32.379 0.000 . 1 . . . . . 262 MET CB . 27461 1 27 . 1 1 9 9 MET N N 15 124.074 0.008 . 1 . . . . . 262 MET N . 27461 1 28 . 1 1 11 11 ALA H H 1 8.221 0.001 . 1 . . . . . 264 ALA H . 27461 1 29 . 1 1 11 11 ALA CA C 13 51.971 0.015 . 1 . . . . . 264 ALA CA . 27461 1 30 . 1 1 11 11 ALA CB C 13 18.956 0.019 . 1 . . . . . 264 ALA CB . 27461 1 31 . 1 1 11 11 ALA N N 15 124.129 0.016 . 1 . . . . . 264 ALA N . 27461 1 32 . 1 1 12 12 LEU H H 1 8.090 0.000 . 1 . . . . . 265 LEU H . 27461 1 33 . 1 1 12 12 LEU CA C 13 54.920 0.016 . 1 . . . . . 265 LEU CA . 27461 1 34 . 1 1 12 12 LEU CB C 13 42.204 0.004 . 1 . . . . . 265 LEU CB . 27461 1 35 . 1 1 12 12 LEU N N 15 121.812 0.002 . 1 . . . . . 265 LEU N . 27461 1 36 . 1 1 13 13 GLU H H 1 8.242 0.001 . 1 . . . . . 266 GLU H . 27461 1 37 . 1 1 13 13 GLU CA C 13 56.118 0.001 . 1 . . . . . 266 GLU CA . 27461 1 38 . 1 1 13 13 GLU CB C 13 30.181 0.002 . 1 . . . . . 266 GLU CB . 27461 1 39 . 1 1 13 13 GLU N N 15 121.598 0.004 . 1 . . . . . 266 GLU N . 27461 1 40 . 1 1 14 14 GLU H H 1 8.269 0.002 . 1 . . . . . 267 GLU H . 27461 1 41 . 1 1 14 14 GLU CA C 13 56.027 0.002 . 1 . . . . . 267 GLU CA . 27461 1 42 . 1 1 14 14 GLU CB C 13 30.292 0.009 . 1 . . . . . 267 GLU CB . 27461 1 43 . 1 1 14 14 GLU N N 15 122.392 0.025 . 1 . . . . . 267 GLU N . 27461 1 44 . 1 1 15 15 THR H H 1 8.165 0.001 . 1 . . . . . 268 THR H . 27461 1 45 . 1 1 15 15 THR CA C 13 59.498 0.000 . 1 . . . . . 268 THR CA . 27461 1 46 . 1 1 15 15 THR CB C 13 69.477 0.000 . 1 . . . . . 268 THR CB . 27461 1 47 . 1 1 15 15 THR N N 15 117.974 0.012 . 1 . . . . . 268 THR N . 27461 1 48 . 1 1 17 17 PHE H H 1 8.092 0.001 . 1 . . . . . 270 PHE H . 27461 1 49 . 1 1 17 17 PHE N N 15 120.271 0.020 . 1 . . . . . 270 PHE N . 27461 1 50 . 1 1 20 20 CYS H H 1 8.427 0.003 . 1 . . . . . 273 CYS H . 27461 1 51 . 1 1 20 20 CYS CA C 13 58.387 0.022 . 1 . . . . . 273 CYS CA . 27461 1 52 . 1 1 20 20 CYS CB C 13 27.802 0.003 . 1 . . . . . 273 CYS CB . 27461 1 53 . 1 1 20 20 CYS N N 15 121.388 0.058 . 1 . . . . . 273 CYS N . 27461 1 54 . 1 1 21 21 THR H H 1 8.097 0.002 . 1 . . . . . 274 THR H . 27461 1 55 . 1 1 21 21 THR CA C 13 61.720 0.035 . 1 . . . . . 274 THR CA . 27461 1 56 . 1 1 21 21 THR CB C 13 69.469 0.013 . 1 . . . . . 274 THR CB . 27461 1 57 . 1 1 21 21 THR N N 15 116.374 0.039 . 1 . . . . . 274 THR N . 27461 1 58 . 1 1 22 22 ALA H H 1 8.131 0.001 . 1 . . . . . 275 ALA H . 27461 1 59 . 1 1 22 22 ALA CA C 13 52.301 0.026 . 1 . . . . . 275 ALA CA . 27461 1 60 . 1 1 22 22 ALA CB C 13 19.339 0.004 . 1 . . . . . 275 ALA CB . 27461 1 61 . 1 1 22 22 ALA N N 15 126.538 0.008 . 1 . . . . . 275 ALA N . 27461 1 62 . 1 1 23 23 GLY H H 1 8.021 0.001 . 1 . . . . . 276 GLY H . 27461 1 63 . 1 1 23 23 GLY CA C 13 44.204 0.000 . 1 . . . . . 276 GLY CA . 27461 1 64 . 1 1 23 23 GLY N N 15 108.392 0.007 . 1 . . . . . 276 GLY N . 27461 1 65 . 1 1 25 25 ASN H H 1 8.419 0.001 . 1 . . . . . 278 ASN H . 27461 1 66 . 1 1 25 25 ASN CA C 13 51.130 0.000 . 1 . . . . . 278 ASN CA . 27461 1 67 . 1 1 25 25 ASN CB C 13 38.513 0.000 . 1 . . . . . 278 ASN CB . 27461 1 68 . 1 1 25 25 ASN N N 15 119.765 0.011 . 1 . . . . . 278 ASN N . 27461 1 69 . 1 1 27 27 THR H H 1 8.078 0.001 . 1 . . . . . 280 THR H . 27461 1 70 . 1 1 27 27 THR CA C 13 62.066 0.027 . 1 . . . . . 280 THR CA . 27461 1 71 . 1 1 27 27 THR CB C 13 69.353 0.007 . 1 . . . . . 280 THR CB . 27461 1 72 . 1 1 27 27 THR N N 15 113.772 0.014 . 1 . . . . . 280 THR N . 27461 1 73 . 1 1 28 28 LEU H H 1 7.894 0.001 . 1 . . . . . 281 LEU H . 27461 1 74 . 1 1 28 28 LEU CA C 13 55.093 0.012 . 1 . . . . . 281 LEU CA . 27461 1 75 . 1 1 28 28 LEU CB C 13 42.075 0.017 . 1 . . . . . 281 LEU CB . 27461 1 76 . 1 1 28 28 LEU N N 15 124.085 0.014 . 1 . . . . . 281 LEU N . 27461 1 77 . 1 1 29 29 GLY H H 1 8.218 0.000 . 1 . . . . . 282 GLY H . 27461 1 78 . 1 1 29 29 GLY CA C 13 44.885 0.009 . 1 . . . . . 282 GLY CA . 27461 1 79 . 1 1 29 29 GLY N N 15 109.530 0.004 . 1 . . . . . 282 GLY N . 27461 1 80 . 1 1 30 30 ARG H H 1 7.905 0.001 . 1 . . . . . 283 ARG H . 27461 1 81 . 1 1 30 30 ARG CA C 13 53.629 0.000 . 1 . . . . . 283 ARG CA . 27461 1 82 . 1 1 30 30 ARG CB C 13 29.941 0.000 . 1 . . . . . 283 ARG CB . 27461 1 83 . 1 1 30 30 ARG N N 15 121.291 0.010 . 1 . . . . . 283 ARG N . 27461 1 84 . 1 1 32 32 LEU H H 1 8.282 0.001 . 1 . . . . . 285 LEU H . 27461 1 85 . 1 1 32 32 LEU CA C 13 54.849 0.010 . 1 . . . . . 285 LEU CA . 27461 1 86 . 1 1 32 32 LEU CB C 13 42.119 0.001 . 1 . . . . . 285 LEU CB . 27461 1 87 . 1 1 32 32 LEU N N 15 122.494 0.019 . 1 . . . . . 285 LEU N . 27461 1 88 . 1 1 33 33 SER H H 1 8.167 0.000 . 1 . . . . . 286 SER H . 27461 1 89 . 1 1 33 33 SER CA C 13 56.090 0.000 . 1 . . . . . 286 SER CA . 27461 1 90 . 1 1 33 33 SER CB C 13 63.020 0.000 . 1 . . . . . 286 SER CB . 27461 1 91 . 1 1 33 33 SER N N 15 117.958 0.012 . 1 . . . . . 286 SER N . 27461 1 92 . 1 1 35 35 LYS H H 1 8.269 0.001 . 1 . . . . . 288 LYS H . 27461 1 93 . 1 1 35 35 LYS CA C 13 53.999 0.000 . 1 . . . . . 288 LYS CA . 27461 1 94 . 1 1 35 35 LYS CB C 13 32.148 0.000 . 1 . . . . . 288 LYS CB . 27461 1 95 . 1 1 35 35 LYS N N 15 123.077 0.042 . 1 . . . . . 288 LYS N . 27461 1 96 . 1 1 37 37 SER H H 1 8.324 0.001 . 1 . . . . . 290 SER H . 27461 1 97 . 1 1 37 37 SER CA C 13 58.114 0.001 . 1 . . . . . 290 SER CA . 27461 1 98 . 1 1 37 37 SER CB C 13 63.627 0.000 . 1 . . . . . 290 SER CB . 27461 1 99 . 1 1 37 37 SER N N 15 116.536 0.007 . 1 . . . . . 290 SER N . 27461 1 100 . 1 1 38 38 SER H H 1 8.207 0.001 . 1 . . . . . 291 SER H . 27461 1 101 . 1 1 38 38 SER CA C 13 56.138 0.000 . 1 . . . . . 291 SER CA . 27461 1 102 . 1 1 38 38 SER CB C 13 63.119 0.000 . 1 . . . . . 291 SER CB . 27461 1 103 . 1 1 38 38 SER N N 15 118.442 0.017 . 1 . . . . . 291 SER N . 27461 1 104 . 1 1 40 40 GLY H H 1 8.339 0.002 . 1 . . . . . 293 GLY H . 27461 1 105 . 1 1 40 40 GLY CA C 13 45.022 0.006 . 1 . . . . . 293 GLY CA . 27461 1 106 . 1 1 40 40 GLY N N 15 109.055 0.022 . 1 . . . . . 293 GLY N . 27461 1 107 . 1 1 41 41 SER H H 1 7.939 0.001 . 1 . . . . . 294 SER H . 27461 1 108 . 1 1 41 41 SER CA C 13 58.141 0.001 . 1 . . . . . 294 SER CA . 27461 1 109 . 1 1 41 41 SER CB C 13 63.682 0.009 . 1 . . . . . 294 SER CB . 27461 1 110 . 1 1 41 41 SER N N 15 115.502 0.011 . 1 . . . . . 294 SER N . 27461 1 111 . 1 1 42 42 VAL H H 1 8.003 0.001 . 1 . . . . . 295 VAL H . 27461 1 112 . 1 1 42 42 VAL CA C 13 62.155 0.016 . 1 . . . . . 295 VAL CA . 27461 1 113 . 1 1 42 42 VAL CB C 13 32.421 0.071 . 1 . . . . . 295 VAL CB . 27461 1 114 . 1 1 42 42 VAL N N 15 121.875 0.033 . 1 . . . . . 295 VAL N . 27461 1 115 . 1 1 43 43 LEU H H 1 8.081 0.001 . 1 . . . . . 296 LEU H . 27461 1 116 . 1 1 43 43 LEU CA C 13 54.701 0.010 . 1 . . . . . 296 LEU CA . 27461 1 117 . 1 1 43 43 LEU CB C 13 42.116 0.003 . 1 . . . . . 296 LEU CB . 27461 1 118 . 1 1 43 43 LEU N N 15 125.771 0.016 . 1 . . . . . 296 LEU N . 27461 1 119 . 1 1 44 44 ALA H H 1 8.062 0.003 . 1 . . . . . 297 ALA H . 27461 1 120 . 1 1 44 44 ALA CA C 13 52.018 0.031 . 1 . . . . . 297 ALA CA . 27461 1 121 . 1 1 44 44 ALA CB C 13 18.991 0.014 . 1 . . . . . 297 ALA CB . 27461 1 122 . 1 1 44 44 ALA N N 15 125.196 0.014 . 1 . . . . . 297 ALA N . 27461 1 123 . 1 1 45 45 ARG H H 1 8.117 0.001 . 1 . . . . . 298 ARG H . 27461 1 124 . 1 1 45 45 ARG CA C 13 53.578 0.000 . 1 . . . . . 298 ARG CA . 27461 1 125 . 1 1 45 45 ARG CB C 13 29.972 0.000 . 1 . . . . . 298 ARG CB . 27461 1 126 . 1 1 45 45 ARG N N 15 121.574 0.009 . 1 . . . . . 298 ARG N . 27461 1 127 . 1 1 47 47 SER H H 1 8.300 0.003 . 1 . . . . . 300 SER H . 27461 1 128 . 1 1 47 47 SER CA C 13 58.163 0.001 . 1 . . . . . 300 SER CA . 27461 1 129 . 1 1 47 47 SER CB C 13 63.557 0.001 . 1 . . . . . 300 SER CB . 27461 1 130 . 1 1 47 47 SER N N 15 116.444 0.010 . 1 . . . . . 300 SER N . 27461 1 131 . 1 1 48 48 VAL H H 1 8.004 0.002 . 1 . . . . . 301 VAL H . 27461 1 132 . 1 1 48 48 VAL CA C 13 61.894 0.001 . 1 . . . . . 301 VAL CA . 27461 1 133 . 1 1 48 48 VAL CB C 13 32.657 0.001 . 1 . . . . . 301 VAL CB . 27461 1 134 . 1 1 48 48 VAL N N 15 122.004 0.018 . 1 . . . . . 301 VAL N . 27461 1 135 . 1 1 49 49 ILE H H 1 8.099 0.001 . 1 . . . . . 302 ILE H . 27461 1 136 . 1 1 49 49 ILE CA C 13 60.602 0.029 . 1 . . . . . 302 ILE CA . 27461 1 137 . 1 1 49 49 ILE CB C 13 38.226 0.001 . 1 . . . . . 302 ILE CB . 27461 1 138 . 1 1 49 49 ILE N N 15 125.044 0.012 . 1 . . . . . 302 ILE N . 27461 1 139 . 1 1 50 50 CYS H H 1 8.301 0.001 . 1 . . . . . 303 CYS H . 27461 1 140 . 1 1 50 50 CYS CA C 13 58.120 0.000 . 1 . . . . . 303 CYS CA . 27461 1 141 . 1 1 50 50 CYS CB C 13 27.832 0.000 . 1 . . . . . 303 CYS CB . 27461 1 142 . 1 1 50 50 CYS N N 15 124.570 0.011 . 1 . . . . . 303 CYS N . 27461 1 143 . 1 1 52 52 THR H H 1 8.034 0.004 . 1 . . . . . 305 THR H . 27461 1 144 . 1 1 52 52 THR CA C 13 61.587 0.000 . 1 . . . . . 305 THR CA . 27461 1 145 . 1 1 52 52 THR CB C 13 69.585 0.000 . 1 . . . . . 305 THR CB . 27461 1 146 . 1 1 52 52 THR N N 15 115.948 0.004 . 1 . . . . . 305 THR N . 27461 1 147 . 1 1 53 53 THR H H 1 8.110 0.003 . 1 . . . . . 306 THR H . 27461 1 148 . 1 1 53 53 THR CA C 13 61.764 0.004 . 1 . . . . . 306 THR CA . 27461 1 149 . 1 1 53 53 THR CB C 13 69.641 0.002 . 1 . . . . . 306 THR CB . 27461 1 150 . 1 1 53 53 THR N N 15 117.489 0.011 . 1 . . . . . 306 THR N . 27461 1 151 . 1 1 54 54 VAL H H 1 8.134 0.001 . 1 . . . . . 307 VAL H . 27461 1 152 . 1 1 54 54 VAL CA C 13 62.138 0.000 . 1 . . . . . 307 VAL CA . 27461 1 153 . 1 1 54 54 VAL CB C 13 32.503 0.019 . 1 . . . . . 307 VAL CB . 27461 1 154 . 1 1 54 54 VAL N N 15 123.335 0.012 . 1 . . . . . 307 VAL N . 27461 1 155 . 1 1 55 55 THR H H 1 8.089 0.000 . 1 . . . . . 308 THR H . 27461 1 156 . 1 1 55 55 THR CA C 13 61.821 0.062 . 1 . . . . . 308 THR CA . 27461 1 157 . 1 1 55 55 THR CB C 13 69.542 0.015 . 1 . . . . . 308 THR CB . 27461 1 158 . 1 1 55 55 THR N N 15 119.153 0.019 . 1 . . . . . 308 THR N . 27461 1 159 . 1 1 56 56 ALA H H 1 8.185 0.000 . 1 . . . . . 309 ALA H . 27461 1 160 . 1 1 56 56 ALA CA C 13 52.107 0.027 . 1 . . . . . 309 ALA CA . 27461 1 161 . 1 1 56 56 ALA CB C 13 19.007 0.026 . 1 . . . . . 309 ALA CB . 27461 1 162 . 1 1 56 56 ALA N N 15 127.012 0.017 . 1 . . . . . 309 ALA N . 27461 1 163 . 1 1 57 57 LEU H H 1 8.066 0.001 . 1 . . . . . 310 LEU H . 27461 1 164 . 1 1 57 57 LEU CA C 13 54.998 0.039 . 1 . . . . . 310 LEU CA . 27461 1 165 . 1 1 57 57 LEU CB C 13 41.995 0.025 . 1 . . . . . 310 LEU CB . 27461 1 166 . 1 1 57 57 LEU N N 15 121.815 0.001 . 1 . . . . . 310 LEU N . 27461 1 167 . 1 1 58 58 LYS H H 1 8.077 0.001 . 1 . . . . . 311 LYS H . 27461 1 168 . 1 1 58 58 LYS CA C 13 56.141 0.024 . 1 . . . . . 311 LYS CA . 27461 1 169 . 1 1 58 58 LYS CB C 13 32.886 0.012 . 1 . . . . . 311 LYS CB . 27461 1 170 . 1 1 58 58 LYS N N 15 121.367 0.011 . 1 . . . . . 311 LYS N . 27461 1 171 . 1 1 59 59 ASP H H 1 8.110 0.001 . 1 . . . . . 312 ASP H . 27461 1 172 . 1 1 59 59 ASP CA C 13 54.161 0.000 . 1 . . . . . 312 ASP CA . 27461 1 173 . 1 1 59 59 ASP CB C 13 40.882 0.011 . 1 . . . . . 312 ASP CB . 27461 1 174 . 1 1 59 59 ASP N N 15 120.892 0.015 . 1 . . . . . 312 ASP N . 27461 1 175 . 1 1 60 60 VAL H H 1 7.852 0.001 . 1 . . . . . 313 VAL H . 27461 1 176 . 1 1 60 60 VAL CA C 13 59.810 0.000 . 1 . . . . . 313 VAL CA . 27461 1 177 . 1 1 60 60 VAL CB C 13 32.424 0.000 . 1 . . . . . 313 VAL CB . 27461 1 178 . 1 1 60 60 VAL N N 15 121.600 0.009 . 1 . . . . . 313 VAL N . 27461 1 179 . 1 1 61 61 PRO CA C 13 62.985 0.000 . 1 . . . . . 314 PRO CA . 27461 1 180 . 1 1 62 62 PHE H H 1 8.153 0.001 . 1 . . . . . 315 PHE H . 27461 1 181 . 1 1 62 62 PHE CA C 13 58.114 0.014 . 1 . . . . . 315 PHE CA . 27461 1 182 . 1 1 62 62 PHE CB C 13 39.226 0.011 . 1 . . . . . 315 PHE CB . 27461 1 183 . 1 1 62 62 PHE N N 15 120.717 0.014 . 1 . . . . . 315 PHE N . 27461 1 184 . 1 1 63 63 SER H H 1 7.890 0.000 . 1 . . . . . 316 SER H . 27461 1 185 . 1 1 63 63 SER CA C 13 57.743 0.000 . 1 . . . . . 316 SER CA . 27461 1 186 . 1 1 63 63 SER CB C 13 63.695 0.005 . 1 . . . . . 316 SER CB . 27461 1 187 . 1 1 63 63 SER N N 15 117.030 0.010 . 1 . . . . . 316 SER N . 27461 1 188 . 1 1 64 64 LEU H H 1 8.080 0.002 . 1 . . . . . 317 LEU H . 27461 1 189 . 1 1 64 64 LEU CA C 13 55.153 0.020 . 1 . . . . . 317 LEU CA . 27461 1 190 . 1 1 64 64 LEU CB C 13 42.095 0.021 . 1 . . . . . 317 LEU CB . 27461 1 191 . 1 1 64 64 LEU N N 15 123.997 0.011 . 1 . . . . . 317 LEU N . 27461 1 192 . 1 1 65 65 CYS H H 1 8.092 0.001 . 1 . . . . . 318 CYS H . 27461 1 193 . 1 1 65 65 CYS CA C 13 58.545 0.027 . 1 . . . . . 318 CYS CA . 27461 1 194 . 1 1 65 65 CYS CB C 13 27.563 0.019 . 1 . . . . . 318 CYS CB . 27461 1 195 . 1 1 65 65 CYS N N 15 119.527 0.009 . 1 . . . . . 318 CYS N . 27461 1 196 . 1 1 66 66 GLN H H 1 8.255 0.001 . 1 . . . . . 319 GLN H . 27461 1 197 . 1 1 66 66 GLN CA C 13 55.709 0.015 . 1 . . . . . 319 GLN CA . 27461 1 198 . 1 1 66 66 GLN CB C 13 29.287 0.003 . 1 . . . . . 319 GLN CB . 27461 1 199 . 1 1 66 66 GLN N N 15 122.611 0.014 . 1 . . . . . 319 GLN N . 27461 1 200 . 1 1 67 67 SER H H 1 8.178 0.000 . 1 . . . . . 320 SER H . 27461 1 201 . 1 1 67 67 SER CA C 13 58.050 0.067 . 1 . . . . . 320 SER CA . 27461 1 202 . 1 1 67 67 SER CB C 13 63.601 0.038 . 1 . . . . . 320 SER CB . 27461 1 203 . 1 1 67 67 SER N N 15 117.220 0.012 . 1 . . . . . 320 SER N . 27461 1 204 . 1 1 68 68 VAL H H 1 8.024 0.001 . 1 . . . . . 321 VAL H . 27461 1 205 . 1 1 68 68 VAL CA C 13 62.166 0.006 . 1 . . . . . 321 VAL CA . 27461 1 206 . 1 1 68 68 VAL CB C 13 32.537 0.035 . 1 . . . . . 321 VAL CB . 27461 1 207 . 1 1 68 68 VAL N N 15 121.443 0.018 . 1 . . . . . 321 VAL N . 27461 1 208 . 1 1 69 69 GLY H H 1 8.294 0.000 . 1 . . . . . 322 GLY H . 27461 1 209 . 1 1 69 69 GLY CA C 13 44.965 0.004 . 1 . . . . . 322 GLY CA . 27461 1 210 . 1 1 69 69 GLY N N 15 112.354 0.004 . 1 . . . . . 322 GLY N . 27461 1 211 . 1 1 70 70 VAL H H 1 7.907 0.000 . 1 . . . . . 323 VAL H . 27461 1 212 . 1 1 70 70 VAL CA C 13 62.209 0.018 . 1 . . . . . 323 VAL CA . 27461 1 213 . 1 1 70 70 VAL CB C 13 32.374 0.013 . 1 . . . . . 323 VAL CB . 27461 1 214 . 1 1 70 70 VAL N N 15 119.053 0.004 . 1 . . . . . 323 VAL N . 27461 1 215 . 1 1 71 71 GLY H H 1 8.414 0.001 . 1 . . . . . 324 GLY H . 27461 1 216 . 1 1 71 71 GLY CA C 13 45.065 0.007 . 1 . . . . . 324 GLY CA . 27461 1 217 . 1 1 71 71 GLY N N 15 112.493 0.007 . 1 . . . . . 324 GLY N . 27461 1 218 . 1 1 72 72 GLN H H 1 8.092 0.001 . 1 . . . . . 325 GLN H . 27461 1 219 . 1 1 72 72 GLN CA C 13 55.406 0.028 . 1 . . . . . 325 GLN CA . 27461 1 220 . 1 1 72 72 GLN CB C 13 29.385 0.011 . 1 . . . . . 325 GLN CB . 27461 1 221 . 1 1 72 72 GLN N N 15 119.498 0.015 . 1 . . . . . 325 GLN N . 27461 1 222 . 1 1 73 73 ASN H H 1 8.424 0.001 . 1 . . . . . 326 ASN H . 27461 1 223 . 1 1 73 73 ASN CA C 13 53.226 0.003 . 1 . . . . . 326 ASN CA . 27461 1 224 . 1 1 73 73 ASN CB C 13 38.535 0.015 . 1 . . . . . 326 ASN CB . 27461 1 225 . 1 1 73 73 ASN N N 15 119.966 0.034 . 1 . . . . . 326 ASN N . 27461 1 226 . 1 1 74 74 THR H H 1 8.021 0.000 . 1 . . . . . 327 THR H . 27461 1 227 . 1 1 74 74 THR CA C 13 61.798 0.036 . 1 . . . . . 327 THR CA . 27461 1 228 . 1 1 74 74 THR CB C 13 69.370 0.003 . 1 . . . . . 327 THR CB . 27461 1 229 . 1 1 74 74 THR N N 15 113.974 0.006 . 1 . . . . . 327 THR N . 27461 1 230 . 1 1 75 75 ASP H H 1 8.221 0.002 . 1 . . . . . 328 ASP H . 27461 1 231 . 1 1 75 75 ASP CA C 13 54.385 0.002 . 1 . . . . . 328 ASP CA . 27461 1 232 . 1 1 75 75 ASP CB C 13 40.681 0.018 . 1 . . . . . 328 ASP CB . 27461 1 233 . 1 1 75 75 ASP N N 15 122.816 0.039 . 1 . . . . . 328 ASP N . 27461 1 234 . 1 1 76 76 ILE H H 1 7.880 0.000 . 1 . . . . . 329 ILE H . 27461 1 235 . 1 1 76 76 ILE CA C 13 61.423 0.009 . 1 . . . . . 329 ILE CA . 27461 1 236 . 1 1 76 76 ILE CB C 13 38.300 0.015 . 1 . . . . . 329 ILE CB . 27461 1 237 . 1 1 76 76 ILE N N 15 120.696 0.012 . 1 . . . . . 329 ILE N . 27461 1 238 . 1 1 77 77 GLN H H 1 8.216 0.000 . 1 . . . . . 330 GLN H . 27461 1 239 . 1 1 77 77 GLN CA C 13 56.040 0.001 . 1 . . . . . 330 GLN CA . 27461 1 240 . 1 1 77 77 GLN CB C 13 28.963 0.002 . 1 . . . . . 330 GLN CB . 27461 1 241 . 1 1 77 77 GLN N N 15 123.334 0.022 . 1 . . . . . 330 GLN N . 27461 1 242 . 1 1 78 78 GLN H H 1 8.169 0.001 . 1 . . . . . 331 GLN H . 27461 1 243 . 1 1 78 78 GLN CA C 13 55.883 0.017 . 1 . . . . . 331 GLN CA . 27461 1 244 . 1 1 78 78 GLN CB C 13 29.025 0.007 . 1 . . . . . 331 GLN CB . 27461 1 245 . 1 1 78 78 GLN N N 15 121.341 0.002 . 1 . . . . . 331 GLN N . 27461 1 246 . 1 1 79 79 ILE H H 1 7.986 0.001 . 1 . . . . . 332 ILE H . 27461 1 247 . 1 1 79 79 ILE CA C 13 61.294 0.020 . 1 . . . . . 332 ILE CA . 27461 1 248 . 1 1 79 79 ILE CB C 13 38.408 0.011 . 1 . . . . . 332 ILE CB . 27461 1 249 . 1 1 79 79 ILE N N 15 122.094 0.008 . 1 . . . . . 332 ILE N . 27461 1 250 . 1 1 80 80 ALA H H 1 8.149 0.001 . 1 . . . . . 333 ALA H . 27461 1 251 . 1 1 80 80 ALA CA C 13 52.395 0.008 . 1 . . . . . 333 ALA CA . 27461 1 252 . 1 1 80 80 ALA CB C 13 18.846 0.004 . 1 . . . . . 333 ALA CB . 27461 1 253 . 1 1 80 80 ALA N N 15 127.549 0.010 . 1 . . . . . 333 ALA N . 27461 1 254 . 1 1 81 81 ALA H H 1 8.024 0.001 . 1 . . . . . 334 ALA H . 27461 1 255 . 1 1 81 81 ALA CA C 13 52.345 0.001 . 1 . . . . . 334 ALA CA . 27461 1 256 . 1 1 81 81 ALA CB C 13 18.894 0.006 . 1 . . . . . 334 ALA CB . 27461 1 257 . 1 1 81 81 ALA N N 15 123.107 0.007 . 1 . . . . . 334 ALA N . 27461 1 258 . 1 1 82 82 LYS H H 1 8.022 0.000 . 1 . . . . . 335 LYS H . 27461 1 259 . 1 1 82 82 LYS CA C 13 56.125 0.000 . 1 . . . . . 335 LYS CA . 27461 1 260 . 1 1 82 82 LYS CB C 13 32.709 0.030 . 1 . . . . . 335 LYS CB . 27461 1 261 . 1 1 82 82 LYS N N 15 120.057 0.016 . 1 . . . . . 335 LYS N . 27461 1 262 . 1 1 83 83 ASN H H 1 8.132 0.001 . 1 . . . . . 336 ASN H . 27461 1 263 . 1 1 83 83 ASN CA C 13 52.830 0.012 . 1 . . . . . 336 ASN CA . 27461 1 264 . 1 1 83 83 ASN CB C 13 38.716 0.024 . 1 . . . . . 336 ASN CB . 27461 1 265 . 1 1 83 83 ASN N N 15 119.146 0.010 . 1 . . . . . 336 ASN N . 27461 1 266 . 1 1 84 84 PHE H H 1 8.049 0.001 . 1 . . . . . 337 PHE H . 27461 1 267 . 1 1 84 84 PHE CA C 13 57.796 0.016 . 1 . . . . . 337 PHE CA . 27461 1 268 . 1 1 84 84 PHE CB C 13 39.307 0.035 . 1 . . . . . 337 PHE CB . 27461 1 269 . 1 1 84 84 PHE N N 15 120.718 0.009 . 1 . . . . . 337 PHE N . 27461 1 270 . 1 1 85 85 THR H H 1 7.930 0.001 . 1 . . . . . 338 THR H . 27461 1 271 . 1 1 85 85 THR CA C 13 61.823 0.043 . 1 . . . . . 338 THR CA . 27461 1 272 . 1 1 85 85 THR CB C 13 69.704 0.009 . 1 . . . . . 338 THR CB . 27461 1 273 . 1 1 85 85 THR N N 15 115.699 0.000 . 1 . . . . . 338 THR N . 27461 1 274 . 1 1 86 86 ASP H H 1 8.137 0.001 . 1 . . . . . 339 ASP H . 27461 1 275 . 1 1 86 86 ASP CA C 13 54.034 0.014 . 1 . . . . . 339 ASP CA . 27461 1 276 . 1 1 86 86 ASP CB C 13 40.811 0.008 . 1 . . . . . 339 ASP CB . 27461 1 277 . 1 1 86 86 ASP N N 15 123.011 0.014 . 1 . . . . . 339 ASP N . 27461 1 278 . 1 1 87 87 THR H H 1 8.086 0.000 . 1 . . . . . 340 THR H . 27461 1 279 . 1 1 87 87 THR CA C 13 62.232 0.000 . 1 . . . . . 340 THR CA . 27461 1 280 . 1 1 87 87 THR CB C 13 69.067 0.002 . 1 . . . . . 340 THR CB . 27461 1 281 . 1 1 87 87 THR N N 15 115.362 0.014 . 1 . . . . . 340 THR N . 27461 1 282 . 1 1 88 88 SER H H 1 8.230 0.001 . 1 . . . . . 341 SER H . 27461 1 283 . 1 1 88 88 SER CA C 13 59.258 0.026 . 1 . . . . . 341 SER CA . 27461 1 284 . 1 1 88 88 SER CB C 13 63.345 0.012 . 1 . . . . . 341 SER CB . 27461 1 285 . 1 1 88 88 SER N N 15 118.279 0.007 . 1 . . . . . 341 SER N . 27461 1 286 . 1 1 89 89 LEU H H 1 7.738 0.001 . 1 . . . . . 342 LEU H . 27461 1 287 . 1 1 89 89 LEU CA C 13 54.842 0.001 . 1 . . . . . 342 LEU CA . 27461 1 288 . 1 1 89 89 LEU CB C 13 41.829 0.008 . 1 . . . . . 342 LEU CB . 27461 1 289 . 1 1 89 89 LEU N N 15 122.635 0.009 . 1 . . . . . 342 LEU N . 27461 1 290 . 1 1 90 90 MET H H 1 7.794 0.001 . 1 . . . . . 343 MET H . 27461 1 291 . 1 1 90 90 MET CA C 13 55.172 0.000 . 1 . . . . . 343 MET CA . 27461 1 292 . 1 1 90 90 MET CB C 13 32.965 0.010 . 1 . . . . . 343 MET CB . 27461 1 293 . 1 1 90 90 MET N N 15 119.834 0.010 . 1 . . . . . 343 MET N . 27461 1 294 . 1 1 91 91 TYR H H 1 7.957 0.000 . 1 . . . . . 344 TYR H . 27461 1 295 . 1 1 91 91 TYR CA C 13 55.235 0.000 . 1 . . . . . 344 TYR CA . 27461 1 296 . 1 1 91 91 TYR CB C 13 38.002 0.000 . 1 . . . . . 344 TYR CB . 27461 1 297 . 1 1 91 91 TYR N N 15 121.089 0.033 . 1 . . . . . 344 TYR N . 27461 1 298 . 1 1 93 93 GLU H H 1 8.361 0.000 . 1 . . . . . 346 GLU H . 27461 1 299 . 1 1 93 93 GLU CA C 13 56.129 0.005 . 1 . . . . . 346 GLU CA . 27461 1 300 . 1 1 93 93 GLU CB C 13 30.415 0.008 . 1 . . . . . 346 GLU CB . 27461 1 301 . 1 1 93 93 GLU N N 15 121.327 0.001 . 1 . . . . . 346 GLU N . 27461 1 302 . 1 1 94 94 ASP H H 1 7.821 0.001 . 1 . . . . . 347 ASP H . 27461 1 303 . 1 1 94 94 ASP CA C 13 55.727 0.000 . 1 . . . . . 347 ASP CA . 27461 1 304 . 1 1 94 94 ASP CB C 13 41.905 0.000 . 1 . . . . . 347 ASP CB . 27461 1 305 . 1 1 94 94 ASP N N 15 126.637 0.007 . 1 . . . . . 347 ASP N . 27461 1 stop_ save_