data_27288 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27288 _Entry.Title ; RAP74-CTD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-20 _Entry.Accession_date 2017-10-20 _Entry.Last_release_date 2017-10-20 _Entry.Original_release_date 2017-10-20 _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 . 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 Eva 'De Mol' . . . . 27288 2 Carlos Bertoncini . W. . . 27288 3 Bryn Fenwick . . . . 27288 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27288 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 188 27288 '15N chemical shifts' 61 27288 '1H chemical shifts' 61 27288 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 . . 2018-01-18 2017-10-20 update BMRB 'update entry citation' 27288 1 . . 2017-12-11 2017-10-20 original author 'original release' 27288 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27288 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.str.2017.11.007 _Citation.PubMed_ID 29225078 _Citation.Full_citation . _Citation.Title ; Regulation of Androgen Receptor Activity by Transient Interactions of Its Transactivation Domain with General Transcription Regulators ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 26 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 145 _Citation.Page_last 152 _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 Eva 'De Mol' . . . . 27288 1 2 Elzbieta Szulc . . . . 27288 1 3 Claudio 'Di Sanza' . . . . 27288 1 4 Paula 'Mart nez-Cristobal' . . . . 27288 1 5 Carlos Bertoncini . W. . . 27288 1 6 Bryn Fenwick . . . . 27288 1 7 Marta 'Frigol -Vivas' . . . . 27288 1 8 Marianela Masin . . . . 27288 1 9 Irene Hunter . . . . 27288 1 10 Victor Buzon . . . . 27288 1 11 Isabelle Brun-Heath . . . . 27288 1 12 Jesus Garcia . . . . 27288 1 13 Gianni 'De Fabritiis' . . . . 27288 1 14 Eva Estebanez-Perpi . . . . 27288 1 15 Iain McEwan . J. . . 27288 1 16 ngel Nebreda . R. . . 27288 1 17 Xavier Salvatella . . . . 27288 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27288 _Assembly.ID 1 _Assembly.Name RAP74-CTD _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 'RAP74-CTD, 1' 1 $RAP74-CTD A . yes native no no . . . 27288 1 2 'RAP74-CTD, 2' 1 $RAP74-CTD B . yes native no no . . . 27288 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RAP74-CTD _Entity.Sf_category entity _Entity.Sf_framecode RAP74-CTD _Entity.Entry_ID 27288 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RAP74-CTD _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 ; GDVQVTEDAVRRYLTRKPMT TKDLLKKFQTKKTGLSSEQT VNVLAQILKRLNPERKMIND KMHFSLKE ; _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 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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 450 GLY . 27288 1 2 451 ASP . 27288 1 3 452 VAL . 27288 1 4 453 GLN . 27288 1 5 454 VAL . 27288 1 6 455 THR . 27288 1 7 456 GLU . 27288 1 8 457 ASP . 27288 1 9 458 ALA . 27288 1 10 459 VAL . 27288 1 11 460 ARG . 27288 1 12 461 ARG . 27288 1 13 462 TYR . 27288 1 14 463 LEU . 27288 1 15 464 THR . 27288 1 16 465 ARG . 27288 1 17 466 LYS . 27288 1 18 467 PRO . 27288 1 19 468 MET . 27288 1 20 469 THR . 27288 1 21 470 THR . 27288 1 22 471 LYS . 27288 1 23 472 ASP . 27288 1 24 473 LEU . 27288 1 25 474 LEU . 27288 1 26 475 LYS . 27288 1 27 476 LYS . 27288 1 28 477 PHE . 27288 1 29 478 GLN . 27288 1 30 479 THR . 27288 1 31 480 LYS . 27288 1 32 481 LYS . 27288 1 33 482 THR . 27288 1 34 483 GLY . 27288 1 35 484 LEU . 27288 1 36 485 SER . 27288 1 37 486 SER . 27288 1 38 487 GLU . 27288 1 39 488 GLN . 27288 1 40 489 THR . 27288 1 41 490 VAL . 27288 1 42 491 ASN . 27288 1 43 492 VAL . 27288 1 44 493 LEU . 27288 1 45 494 ALA . 27288 1 46 495 GLN . 27288 1 47 496 ILE . 27288 1 48 497 LEU . 27288 1 49 498 LYS . 27288 1 50 499 ARG . 27288 1 51 500 LEU . 27288 1 52 501 ASN . 27288 1 53 502 PRO . 27288 1 54 503 GLU . 27288 1 55 504 ARG . 27288 1 56 505 LYS . 27288 1 57 506 MET . 27288 1 58 507 ILE . 27288 1 59 508 ASN . 27288 1 60 509 ASP . 27288 1 61 510 LYS . 27288 1 62 511 MET . 27288 1 63 512 HIS . 27288 1 64 513 PHE . 27288 1 65 514 SER . 27288 1 66 515 LEU . 27288 1 67 516 LYS . 27288 1 68 517 GLU . 27288 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 27288 1 . ASP 2 2 27288 1 . VAL 3 3 27288 1 . GLN 4 4 27288 1 . VAL 5 5 27288 1 . THR 6 6 27288 1 . GLU 7 7 27288 1 . ASP 8 8 27288 1 . ALA 9 9 27288 1 . VAL 10 10 27288 1 . ARG 11 11 27288 1 . ARG 12 12 27288 1 . TYR 13 13 27288 1 . LEU 14 14 27288 1 . THR 15 15 27288 1 . ARG 16 16 27288 1 . LYS 17 17 27288 1 . PRO 18 18 27288 1 . MET 19 19 27288 1 . THR 20 20 27288 1 . THR 21 21 27288 1 . LYS 22 22 27288 1 . ASP 23 23 27288 1 . LEU 24 24 27288 1 . LEU 25 25 27288 1 . LYS 26 26 27288 1 . LYS 27 27 27288 1 . PHE 28 28 27288 1 . GLN 29 29 27288 1 . THR 30 30 27288 1 . LYS 31 31 27288 1 . LYS 32 32 27288 1 . THR 33 33 27288 1 . GLY 34 34 27288 1 . LEU 35 35 27288 1 . SER 36 36 27288 1 . SER 37 37 27288 1 . GLU 38 38 27288 1 . GLN 39 39 27288 1 . THR 40 40 27288 1 . VAL 41 41 27288 1 . ASN 42 42 27288 1 . VAL 43 43 27288 1 . LEU 44 44 27288 1 . ALA 45 45 27288 1 . GLN 46 46 27288 1 . ILE 47 47 27288 1 . LEU 48 48 27288 1 . LYS 49 49 27288 1 . ARG 50 50 27288 1 . LEU 51 51 27288 1 . ASN 52 52 27288 1 . PRO 53 53 27288 1 . GLU 54 54 27288 1 . ARG 55 55 27288 1 . LYS 56 56 27288 1 . MET 57 57 27288 1 . ILE 58 58 27288 1 . ASN 59 59 27288 1 . ASP 60 60 27288 1 . LYS 61 61 27288 1 . MET 62 62 27288 1 . HIS 63 63 27288 1 . PHE 64 64 27288 1 . SER 65 65 27288 1 . LEU 66 66 27288 1 . LYS 67 67 27288 1 . GLU 68 68 27288 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 27288 _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 $RAP74-CTD . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27288 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 27288 _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 $RAP74-CTD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pDEST-HisMBP . . . 27288 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27288 _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 RAP74-CTD '[U-100% 13C; U-100% 15N]' . . 1 $RAP74-CTD . . 0.5 . . mM . . . . 27288 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27288 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 27288 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 27288 1 pH 6.5 . pH 27288 1 pressure 1 . atm 27288 1 temperature 298 . K 27288 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27288 _Software.ID 1 _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 'Bruker Biospin' . . 27288 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27288 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27288 1 processing 27288 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27288 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27288 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27288 _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 . . . 27288 1 2 spectrometer_2 Bruker Avance . 800 . . . 27288 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 27288 _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 . . . . . . . . . . . . . . . . . . . . . 27288 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27288 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27288 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27288 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27288 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27288 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 27288 _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27288 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.10132912 . . . . . 27288 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 27288 _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' . . . 27288 1 3 '3D HNCA' . . . 27288 1 4 '3D HN(CO)CA' . . . 27288 1 5 '3D HNCACB' . . . 27288 1 6 '3D CBCA(CO)NH' . . . 27288 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 2 2 ASP C C 13 176.235 0.000 . 1 . . . . . 451 ASP C . 27288 1 2 . 1 1 2 2 ASP CA C 13 54.787 0.000 . 1 . . . . . 451 ASP CA . 27288 1 3 . 1 1 2 2 ASP CB C 13 41.769 0.000 . 1 . . . . . 451 ASP CB . 27288 1 4 . 1 1 3 3 VAL H H 1 8.261 0.003 . 1 . . . . . 452 VAL H . 27288 1 5 . 1 1 3 3 VAL C C 13 175.307 0.000 . 1 . . . . . 452 VAL C . 27288 1 6 . 1 1 3 3 VAL CA C 13 62.391 0.000 . 1 . . . . . 452 VAL CA . 27288 1 7 . 1 1 3 3 VAL CB C 13 32.997 0.000 . 1 . . . . . 452 VAL CB . 27288 1 8 . 1 1 3 3 VAL N N 15 120.454 0.026 . 1 . . . . . 452 VAL N . 27288 1 9 . 1 1 4 4 GLN H H 1 8.330 0.003 . 1 . . . . . 453 GLN H . 27288 1 10 . 1 1 4 4 GLN C C 13 175.410 0.000 . 1 . . . . . 453 GLN C . 27288 1 11 . 1 1 4 4 GLN CA C 13 55.124 0.000 . 1 . . . . . 453 GLN CA . 27288 1 12 . 1 1 4 4 GLN CB C 13 30.740 0.000 . 1 . . . . . 453 GLN CB . 27288 1 13 . 1 1 4 4 GLN N N 15 123.067 0.010 . 1 . . . . . 453 GLN N . 27288 1 14 . 1 1 5 5 VAL H H 1 8.586 0.004 . 1 . . . . . 454 VAL H . 27288 1 15 . 1 1 5 5 VAL C C 13 174.244 0.000 . 1 . . . . . 454 VAL C . 27288 1 16 . 1 1 5 5 VAL CA C 13 62.336 0.000 . 1 . . . . . 454 VAL CA . 27288 1 17 . 1 1 5 5 VAL CB C 13 29.907 0.000 . 1 . . . . . 454 VAL CB . 27288 1 18 . 1 1 5 5 VAL N N 15 123.552 0.007 . 1 . . . . . 454 VAL N . 27288 1 19 . 1 1 6 6 THR H H 1 6.715 0.005 . 1 . . . . . 455 THR H . 27288 1 20 . 1 1 6 6 THR C C 13 174.614 0.000 . 1 . . . . . 455 THR C . 27288 1 21 . 1 1 6 6 THR CA C 13 58.785 0.000 . 1 . . . . . 455 THR CA . 27288 1 22 . 1 1 6 6 THR CB C 13 72.744 0.000 . 1 . . . . . 455 THR CB . 27288 1 23 . 1 1 6 6 THR N N 15 113.707 0.030 . 1 . . . . . 455 THR N . 27288 1 24 . 1 1 7 7 GLU H H 1 9.159 0.004 . 1 . . . . . 456 GLU H . 27288 1 25 . 1 1 7 7 GLU C C 13 177.615 0.000 . 1 . . . . . 456 GLU C . 27288 1 26 . 1 1 7 7 GLU CA C 13 60.387 0.000 . 1 . . . . . 456 GLU CA . 27288 1 27 . 1 1 7 7 GLU CB C 13 29.960 0.000 . 1 . . . . . 456 GLU CB . 27288 1 28 . 1 1 7 7 GLU N N 15 122.111 0.031 . 1 . . . . . 456 GLU N . 27288 1 29 . 1 1 8 8 ASP H H 1 8.443 0.003 . 1 . . . . . 457 ASP H . 27288 1 30 . 1 1 8 8 ASP C C 13 177.927 0.000 . 1 . . . . . 457 ASP C . 27288 1 31 . 1 1 8 8 ASP CA C 13 57.423 0.000 . 1 . . . . . 457 ASP CA . 27288 1 32 . 1 1 8 8 ASP CB C 13 41.150 0.000 . 1 . . . . . 457 ASP CB . 27288 1 33 . 1 1 8 8 ASP N N 15 116.616 0.006 . 1 . . . . . 457 ASP N . 27288 1 34 . 1 1 9 9 ALA H H 1 7.849 0.004 . 1 . . . . . 458 ALA H . 27288 1 35 . 1 1 9 9 ALA C C 13 179.556 0.000 . 1 . . . . . 458 ALA C . 27288 1 36 . 1 1 9 9 ALA CA C 13 54.951 0.000 . 1 . . . . . 458 ALA CA . 27288 1 37 . 1 1 9 9 ALA CB C 13 18.982 0.000 . 1 . . . . . 458 ALA CB . 27288 1 38 . 1 1 9 9 ALA N N 15 121.555 0.018 . 1 . . . . . 458 ALA N . 27288 1 39 . 1 1 10 10 VAL H H 1 7.943 0.004 . 1 . . . . . 459 VAL H . 27288 1 40 . 1 1 10 10 VAL C C 13 177.334 0.001 . 1 . . . . . 459 VAL C . 27288 1 41 . 1 1 10 10 VAL CA C 13 67.722 0.000 . 1 . . . . . 459 VAL CA . 27288 1 42 . 1 1 10 10 VAL CB C 13 31.586 0.000 . 1 . . . . . 459 VAL CB . 27288 1 43 . 1 1 10 10 VAL N N 15 116.698 0.012 . 1 . . . . . 459 VAL N . 27288 1 44 . 1 1 11 11 ARG H H 1 8.758 0.003 . 1 . . . . . 460 ARG H . 27288 1 45 . 1 1 11 11 ARG C C 13 178.335 0.000 . 1 . . . . . 460 ARG C . 27288 1 46 . 1 1 11 11 ARG CA C 13 60.161 0.000 . 1 . . . . . 460 ARG CA . 27288 1 47 . 1 1 11 11 ARG CB C 13 30.175 0.000 . 1 . . . . . 460 ARG CB . 27288 1 48 . 1 1 11 11 ARG N N 15 119.567 0.011 . 1 . . . . . 460 ARG N . 27288 1 49 . 1 1 12 12 ARG H H 1 7.814 0.003 . 1 . . . . . 461 ARG H . 27288 1 50 . 1 1 12 12 ARG C C 13 179.416 0.000 . 1 . . . . . 461 ARG C . 27288 1 51 . 1 1 12 12 ARG CA C 13 59.578 0.000 . 1 . . . . . 461 ARG CA . 27288 1 52 . 1 1 12 12 ARG CB C 13 29.845 0.000 . 1 . . . . . 461 ARG CB . 27288 1 53 . 1 1 12 12 ARG N N 15 118.489 0.006 . 1 . . . . . 461 ARG N . 27288 1 54 . 1 1 13 13 TYR H H 1 7.675 0.004 . 1 . . . . . 462 TYR H . 27288 1 55 . 1 1 13 13 TYR C C 13 178.517 0.000 . 1 . . . . . 462 TYR C . 27288 1 56 . 1 1 13 13 TYR CA C 13 61.356 0.000 . 1 . . . . . 462 TYR CA . 27288 1 57 . 1 1 13 13 TYR CB C 13 37.771 0.000 . 1 . . . . . 462 TYR CB . 27288 1 58 . 1 1 13 13 TYR N N 15 117.248 0.019 . 1 . . . . . 462 TYR N . 27288 1 59 . 1 1 14 14 LEU H H 1 8.341 0.004 . 1 . . . . . 463 LEU H . 27288 1 60 . 1 1 14 14 LEU C C 13 178.603 0.000 . 1 . . . . . 463 LEU C . 27288 1 61 . 1 1 14 14 LEU CA C 13 56.563 0.000 . 1 . . . . . 463 LEU CA . 27288 1 62 . 1 1 14 14 LEU CB C 13 42.392 0.000 . 1 . . . . . 463 LEU CB . 27288 1 63 . 1 1 14 14 LEU N N 15 115.594 0.010 . 1 . . . . . 463 LEU N . 27288 1 64 . 1 1 15 15 THR H H 1 7.973 0.004 . 1 . . . . . 464 THR H . 27288 1 65 . 1 1 15 15 THR C C 13 175.779 0.000 . 1 . . . . . 464 THR C . 27288 1 66 . 1 1 15 15 THR CA C 13 63.473 0.000 . 1 . . . . . 464 THR CA . 27288 1 67 . 1 1 15 15 THR CB C 13 69.650 0.000 . 1 . . . . . 464 THR CB . 27288 1 68 . 1 1 15 15 THR N N 15 111.610 0.047 . 1 . . . . . 464 THR N . 27288 1 69 . 1 1 16 16 ARG H H 1 7.443 0.006 . 1 . . . . . 465 ARG H . 27288 1 70 . 1 1 16 16 ARG C C 13 176.700 0.000 . 1 . . . . . 465 ARG C . 27288 1 71 . 1 1 16 16 ARG CA C 13 58.376 0.000 . 1 . . . . . 465 ARG CA . 27288 1 72 . 1 1 16 16 ARG CB C 13 31.220 0.000 . 1 . . . . . 465 ARG CB . 27288 1 73 . 1 1 16 16 ARG N N 15 122.162 0.020 . 1 . . . . . 465 ARG N . 27288 1 74 . 1 1 17 17 LYS H H 1 7.874 0.003 . 1 . . . . . 466 LYS H . 27288 1 75 . 1 1 17 17 LYS CA C 13 54.443 0.000 . 1 . . . . . 466 LYS CA . 27288 1 76 . 1 1 17 17 LYS CB C 13 33.352 0.000 . 1 . . . . . 466 LYS CB . 27288 1 77 . 1 1 17 17 LYS N N 15 117.087 0.022 . 1 . . . . . 466 LYS N . 27288 1 78 . 1 1 18 18 PRO C C 13 178.178 0.000 . 1 . . . . . 467 PRO C . 27288 1 79 . 1 1 18 18 PRO CA C 13 62.214 0.000 . 1 . . . . . 467 PRO CA . 27288 1 80 . 1 1 18 18 PRO CB C 13 31.844 0.000 . 1 . . . . . 467 PRO CB . 27288 1 81 . 1 1 19 19 MET H H 1 8.928 0.002 . 1 . . . . . 468 MET H . 27288 1 82 . 1 1 19 19 MET C C 13 176.034 0.000 . 1 . . . . . 468 MET C . 27288 1 83 . 1 1 19 19 MET CA C 13 54.789 0.000 . 1 . . . . . 468 MET CA . 27288 1 84 . 1 1 19 19 MET CB C 13 38.677 0.000 . 1 . . . . . 468 MET CB . 27288 1 85 . 1 1 19 19 MET N N 15 121.146 0.006 . 1 . . . . . 468 MET N . 27288 1 86 . 1 1 20 20 THR H H 1 9.035 0.004 . 1 . . . . . 469 THR H . 27288 1 87 . 1 1 20 20 THR C C 13 175.961 0.000 . 1 . . . . . 469 THR C . 27288 1 88 . 1 1 20 20 THR CA C 13 60.149 0.000 . 1 . . . . . 469 THR CA . 27288 1 89 . 1 1 20 20 THR CB C 13 71.424 0.000 . 1 . . . . . 469 THR CB . 27288 1 90 . 1 1 20 20 THR N N 15 113.538 0.013 . 1 . . . . . 469 THR N . 27288 1 91 . 1 1 21 21 THR H H 1 9.080 0.003 . 1 . . . . . 470 THR H . 27288 1 92 . 1 1 21 21 THR C C 13 176.473 0.000 . 1 . . . . . 470 THR C . 27288 1 93 . 1 1 21 21 THR CA C 13 67.938 0.000 . 1 . . . . . 470 THR CA . 27288 1 94 . 1 1 21 21 THR N N 15 116.088 0.023 . 1 . . . . . 470 THR N . 27288 1 95 . 1 1 22 22 LYS H H 1 8.008 0.003 . 1 . . . . . 471 LYS H . 27288 1 96 . 1 1 22 22 LYS C C 13 178.701 0.000 . 1 . . . . . 471 LYS C . 27288 1 97 . 1 1 22 22 LYS CA C 13 59.995 0.000 . 1 . . . . . 471 LYS CA . 27288 1 98 . 1 1 22 22 LYS CB C 13 32.218 0.000 . 1 . . . . . 471 LYS CB . 27288 1 99 . 1 1 22 22 LYS N N 15 120.659 0.054 . 1 . . . . . 471 LYS N . 27288 1 100 . 1 1 23 23 ASP H H 1 7.956 0.002 . 1 . . . . . 472 ASP H . 27288 1 101 . 1 1 23 23 ASP C C 13 179.456 0.000 . 1 . . . . . 472 ASP C . 27288 1 102 . 1 1 23 23 ASP CA C 13 57.343 0.000 . 1 . . . . . 472 ASP CA . 27288 1 103 . 1 1 23 23 ASP CB C 13 41.157 0.000 . 1 . . . . . 472 ASP CB . 27288 1 104 . 1 1 23 23 ASP N N 15 120.006 0.008 . 1 . . . . . 472 ASP N . 27288 1 105 . 1 1 24 24 LEU H H 1 8.003 0.002 . 1 . . . . . 473 LEU H . 27288 1 106 . 1 1 24 24 LEU C C 13 178.323 0.000 . 1 . . . . . 473 LEU C . 27288 1 107 . 1 1 24 24 LEU CA C 13 57.890 0.000 . 1 . . . . . 473 LEU CA . 27288 1 108 . 1 1 24 24 LEU CB C 13 43.303 0.000 . 1 . . . . . 473 LEU CB . 27288 1 109 . 1 1 24 24 LEU N N 15 120.560 0.019 . 1 . . . . . 473 LEU N . 27288 1 110 . 1 1 25 25 LEU H H 1 8.488 0.003 . 1 . . . . . 474 LEU H . 27288 1 111 . 1 1 25 25 LEU C C 13 179.404 0.000 . 1 . . . . . 474 LEU C . 27288 1 112 . 1 1 25 25 LEU CA C 13 58.610 0.000 . 1 . . . . . 474 LEU CA . 27288 1 113 . 1 1 25 25 LEU CB C 13 41.618 0.000 . 1 . . . . . 474 LEU CB . 27288 1 114 . 1 1 25 25 LEU N N 15 119.552 0.141 . 1 . . . . . 474 LEU N . 27288 1 115 . 1 1 26 26 LYS H H 1 7.597 0.004 . 1 . . . . . 475 LYS H . 27288 1 116 . 1 1 26 26 LYS C C 13 178.796 0.000 . 1 . . . . . 475 LYS C . 27288 1 117 . 1 1 26 26 LYS CA C 13 58.842 0.000 . 1 . . . . . 475 LYS CA . 27288 1 118 . 1 1 26 26 LYS CB C 13 32.511 0.000 . 1 . . . . . 475 LYS CB . 27288 1 119 . 1 1 26 26 LYS N N 15 116.920 0.013 . 1 . . . . . 475 LYS N . 27288 1 120 . 1 1 27 27 LYS H H 1 7.328 0.004 . 1 . . . . . 476 LYS H . 27288 1 121 . 1 1 27 27 LYS C C 13 177.663 0.000 . 1 . . . . . 476 LYS C . 27288 1 122 . 1 1 27 27 LYS CA C 13 55.901 0.000 . 1 . . . . . 476 LYS CA . 27288 1 123 . 1 1 27 27 LYS CB C 13 30.843 0.000 . 1 . . . . . 476 LYS CB . 27288 1 124 . 1 1 27 27 LYS N N 15 115.625 0.009 . 1 . . . . . 476 LYS N . 27288 1 125 . 1 1 28 28 PHE H H 1 7.547 0.002 . 1 . . . . . 477 PHE H . 27288 1 126 . 1 1 28 28 PHE C C 13 175.693 0.000 . 1 . . . . . 477 PHE C . 27288 1 127 . 1 1 28 28 PHE CA C 13 58.092 0.000 . 1 . . . . . 477 PHE CA . 27288 1 128 . 1 1 28 28 PHE CB C 13 39.674 0.000 . 1 . . . . . 477 PHE CB . 27288 1 129 . 1 1 28 28 PHE N N 15 117.104 0.021 . 1 . . . . . 477 PHE N . 27288 1 130 . 1 1 29 29 GLN H H 1 8.212 0.003 . 1 . . . . . 478 GLN H . 27288 1 131 . 1 1 29 29 GLN C C 13 176.919 0.000 . 1 . . . . . 478 GLN C . 27288 1 132 . 1 1 29 29 GLN CA C 13 56.852 0.000 . 1 . . . . . 478 GLN CA . 27288 1 133 . 1 1 29 29 GLN CB C 13 29.225 0.000 . 1 . . . . . 478 GLN CB . 27288 1 134 . 1 1 29 29 GLN N N 15 120.858 0.139 . 1 . . . . . 478 GLN N . 27288 1 135 . 1 1 32 32 LYS H H 1 8.160 0.005 . 1 . . . . . 481 LYS H . 27288 1 136 . 1 1 32 32 LYS C C 13 176.947 0.000 . 1 . . . . . 481 LYS C . 27288 1 137 . 1 1 32 32 LYS N N 15 118.988 0.015 . 1 . . . . . 481 LYS N . 27288 1 138 . 1 1 33 33 THR H H 1 8.054 0.027 . 1 . . . . . 482 THR H . 27288 1 139 . 1 1 33 33 THR C C 13 176.338 0.000 . 1 . . . . . 482 THR C . 27288 1 140 . 1 1 33 33 THR CA C 13 62.043 0.000 . 1 . . . . . 482 THR CA . 27288 1 141 . 1 1 33 33 THR CB C 13 70.263 0.000 . 1 . . . . . 482 THR CB . 27288 1 142 . 1 1 33 33 THR N N 15 111.247 0.093 . 1 . . . . . 482 THR N . 27288 1 143 . 1 1 34 34 GLY H H 1 8.500 0.004 . 1 . . . . . 483 GLY H . 27288 1 144 . 1 1 34 34 GLY C C 13 173.874 0.000 . 1 . . . . . 483 GLY C . 27288 1 145 . 1 1 34 34 GLY CA C 13 45.625 0.000 . 1 . . . . . 483 GLY CA . 27288 1 146 . 1 1 34 34 GLY N N 15 110.596 0.015 . 1 . . . . . 483 GLY N . 27288 1 147 . 1 1 35 35 LEU H H 1 8.108 0.002 . 1 . . . . . 484 LEU H . 27288 1 148 . 1 1 35 35 LEU C C 13 177.551 0.000 . 1 . . . . . 484 LEU C . 27288 1 149 . 1 1 35 35 LEU CA C 13 54.020 0.000 . 1 . . . . . 484 LEU CA . 27288 1 150 . 1 1 35 35 LEU CB C 13 43.839 0.000 . 1 . . . . . 484 LEU CB . 27288 1 151 . 1 1 35 35 LEU N N 15 121.158 0.027 . 1 . . . . . 484 LEU N . 27288 1 152 . 1 1 36 36 SER H H 1 8.758 0.003 . 1 . . . . . 485 SER H . 27288 1 153 . 1 1 36 36 SER C C 13 176.563 0.000 . 1 . . . . . 485 SER C . 27288 1 154 . 1 1 36 36 SER CA C 13 57.487 0.000 . 1 . . . . . 485 SER CA . 27288 1 155 . 1 1 36 36 SER CB C 13 64.967 0.000 . 1 . . . . . 485 SER CB . 27288 1 156 . 1 1 36 36 SER N N 15 116.981 0.009 . 1 . . . . . 485 SER N . 27288 1 157 . 1 1 37 37 SER C C 13 176.063 0.000 . 1 . . . . . 486 SER C . 27288 1 158 . 1 1 37 37 SER CA C 13 61.830 0.000 . 1 . . . . . 486 SER CA . 27288 1 159 . 1 1 38 38 GLU H H 1 8.708 0.004 . 1 . . . . . 487 GLU H . 27288 1 160 . 1 1 38 38 GLU C C 13 178.864 0.000 . 1 . . . . . 487 GLU C . 27288 1 161 . 1 1 38 38 GLU CA C 13 59.667 0.000 . 1 . . . . . 487 GLU CA . 27288 1 162 . 1 1 38 38 GLU CB C 13 29.437 0.000 . 1 . . . . . 487 GLU CB . 27288 1 163 . 1 1 38 38 GLU N N 15 121.297 0.004 . 1 . . . . . 487 GLU N . 27288 1 164 . 1 1 39 39 GLN H H 1 7.994 0.004 . 1 . . . . . 488 GLN H . 27288 1 165 . 1 1 39 39 GLN C C 13 178.567 0.000 . 1 . . . . . 488 GLN C . 27288 1 166 . 1 1 39 39 GLN CA C 13 58.591 0.000 . 1 . . . . . 488 GLN CA . 27288 1 167 . 1 1 39 39 GLN CB C 13 29.249 0.000 . 1 . . . . . 488 GLN CB . 27288 1 168 . 1 1 39 39 GLN N N 15 118.350 0.019 . 1 . . . . . 488 GLN N . 27288 1 169 . 1 1 40 40 THR H H 1 8.229 0.006 . 1 . . . . . 489 THR H . 27288 1 170 . 1 1 40 40 THR C C 13 175.473 0.000 . 1 . . . . . 489 THR C . 27288 1 171 . 1 1 40 40 THR CA C 13 67.443 0.000 . 1 . . . . . 489 THR CA . 27288 1 172 . 1 1 40 40 THR N N 15 117.108 0.015 . 1 . . . . . 489 THR N . 27288 1 173 . 1 1 41 41 VAL H H 1 8.095 0.007 . 1 . . . . . 490 VAL H . 27288 1 174 . 1 1 41 41 VAL C C 13 177.874 0.000 . 1 . . . . . 490 VAL C . 27288 1 175 . 1 1 41 41 VAL CA C 13 67.107 0.000 . 1 . . . . . 490 VAL CA . 27288 1 176 . 1 1 41 41 VAL CB C 13 31.658 0.000 . 1 . . . . . 490 VAL CB . 27288 1 177 . 1 1 41 41 VAL N N 15 120.701 0.014 . 1 . . . . . 490 VAL N . 27288 1 178 . 1 1 42 42 ASN H H 1 7.611 0.004 . 1 . . . . . 491 ASN H . 27288 1 179 . 1 1 42 42 ASN C C 13 177.931 0.000 . 1 . . . . . 491 ASN C . 27288 1 180 . 1 1 42 42 ASN CA C 13 56.334 0.000 . 1 . . . . . 491 ASN CA . 27288 1 181 . 1 1 42 42 ASN CB C 13 38.373 0.000 . 1 . . . . . 491 ASN CB . 27288 1 182 . 1 1 42 42 ASN N N 15 118.309 0.033 . 1 . . . . . 491 ASN N . 27288 1 183 . 1 1 43 43 VAL H H 1 8.263 0.004 . 1 . . . . . 492 VAL H . 27288 1 184 . 1 1 43 43 VAL C C 13 178.575 0.000 . 1 . . . . . 492 VAL C . 27288 1 185 . 1 1 43 43 VAL CA C 13 66.221 0.000 . 1 . . . . . 492 VAL CA . 27288 1 186 . 1 1 43 43 VAL CB C 13 31.745 0.000 . 1 . . . . . 492 VAL CB . 27288 1 187 . 1 1 43 43 VAL N N 15 121.489 0.009 . 1 . . . . . 492 VAL N . 27288 1 188 . 1 1 44 44 LEU H H 1 8.463 0.003 . 1 . . . . . 493 LEU H . 27288 1 189 . 1 1 44 44 LEU C C 13 178.036 0.000 . 1 . . . . . 493 LEU C . 27288 1 190 . 1 1 44 44 LEU CA C 13 58.072 0.000 . 1 . . . . . 493 LEU CA . 27288 1 191 . 1 1 44 44 LEU CB C 13 41.713 0.000 . 1 . . . . . 493 LEU CB . 27288 1 192 . 1 1 44 44 LEU N N 15 120.274 0.027 . 1 . . . . . 493 LEU N . 27288 1 193 . 1 1 45 45 ALA H H 1 8.185 0.003 . 1 . . . . . 494 ALA H . 27288 1 194 . 1 1 45 45 ALA C C 13 181.006 0.000 . 1 . . . . . 494 ALA C . 27288 1 195 . 1 1 45 45 ALA CA C 13 55.547 0.000 . 1 . . . . . 494 ALA CA . 27288 1 196 . 1 1 45 45 ALA CB C 13 17.998 0.000 . 1 . . . . . 494 ALA CB . 27288 1 197 . 1 1 45 45 ALA N N 15 119.907 0.011 . 1 . . . . . 494 ALA N . 27288 1 198 . 1 1 46 46 GLN H H 1 7.549 0.003 . 1 . . . . . 495 GLN H . 27288 1 199 . 1 1 46 46 GLN C C 13 179.020 0.000 . 1 . . . . . 495 GLN C . 27288 1 200 . 1 1 46 46 GLN CA C 13 58.710 0.000 . 1 . . . . . 495 GLN CA . 27288 1 201 . 1 1 46 46 GLN CB C 13 28.393 0.000 . 1 . . . . . 495 GLN CB . 27288 1 202 . 1 1 46 46 GLN N N 15 117.445 0.014 . 1 . . . . . 495 GLN N . 27288 1 203 . 1 1 47 47 ILE H H 1 8.152 0.003 . 1 . . . . . 496 ILE H . 27288 1 204 . 1 1 47 47 ILE C C 13 178.061 0.000 . 1 . . . . . 496 ILE C . 27288 1 205 . 1 1 47 47 ILE CA C 13 65.357 0.000 . 1 . . . . . 496 ILE CA . 27288 1 206 . 1 1 47 47 ILE CB C 13 38.204 0.000 . 1 . . . . . 496 ILE CB . 27288 1 207 . 1 1 47 47 ILE N N 15 121.615 0.011 . 1 . . . . . 496 ILE N . 27288 1 208 . 1 1 48 48 LEU H H 1 8.793 0.003 . 1 . . . . . 497 LEU H . 27288 1 209 . 1 1 48 48 LEU C C 13 179.467 0.000 . 1 . . . . . 497 LEU C . 27288 1 210 . 1 1 48 48 LEU CA C 13 58.376 0.000 . 1 . . . . . 497 LEU CA . 27288 1 211 . 1 1 48 48 LEU CB C 13 40.900 0.000 . 1 . . . . . 497 LEU CB . 27288 1 212 . 1 1 48 48 LEU N N 15 119.228 0.008 . 1 . . . . . 497 LEU N . 27288 1 213 . 1 1 49 49 LYS H H 1 7.556 0.003 . 1 . . . . . 498 LYS H . 27288 1 214 . 1 1 49 49 LYS C C 13 178.803 0.000 . 1 . . . . . 498 LYS C . 27288 1 215 . 1 1 49 49 LYS CA C 13 59.221 0.000 . 1 . . . . . 498 LYS CA . 27288 1 216 . 1 1 49 49 LYS CB C 13 32.320 0.000 . 1 . . . . . 498 LYS CB . 27288 1 217 . 1 1 49 49 LYS N N 15 118.664 0.089 . 1 . . . . . 498 LYS N . 27288 1 218 . 1 1 50 50 ARG H H 1 7.408 0.003 . 1 . . . . . 499 ARG H . 27288 1 219 . 1 1 50 50 ARG C C 13 178.448 0.000 . 1 . . . . . 499 ARG C . 27288 1 220 . 1 1 50 50 ARG CA C 13 58.834 0.000 . 1 . . . . . 499 ARG CA . 27288 1 221 . 1 1 50 50 ARG CB C 13 30.426 0.000 . 1 . . . . . 499 ARG CB . 27288 1 222 . 1 1 50 50 ARG N N 15 118.151 0.015 . 1 . . . . . 499 ARG N . 27288 1 223 . 1 1 51 51 LEU H H 1 8.208 0.004 . 1 . . . . . 500 LEU H . 27288 1 224 . 1 1 51 51 LEU C C 13 176.444 0.000 . 1 . . . . . 500 LEU C . 27288 1 225 . 1 1 51 51 LEU CA C 13 56.158 0.000 . 1 . . . . . 500 LEU CA . 27288 1 226 . 1 1 51 51 LEU CB C 13 43.716 0.000 . 1 . . . . . 500 LEU CB . 27288 1 227 . 1 1 51 51 LEU N N 15 117.084 0.019 . 1 . . . . . 500 LEU N . 27288 1 228 . 1 1 52 52 ASN H H 1 7.822 0.004 . 1 . . . . . 501 ASN H . 27288 1 229 . 1 1 52 52 ASN C C 13 171.371 0.000 . 1 . . . . . 501 ASN C . 27288 1 230 . 1 1 52 52 ASN CA C 13 53.391 0.000 . 1 . . . . . 501 ASN CA . 27288 1 231 . 1 1 52 52 ASN CB C 13 37.964 0.000 . 1 . . . . . 501 ASN CB . 27288 1 232 . 1 1 52 52 ASN N N 15 112.618 0.014 . 1 . . . . . 501 ASN N . 27288 1 233 . 1 1 53 53 PRO C C 13 176.642 0.000 . 1 . . . . . 502 PRO C . 27288 1 234 . 1 1 53 53 PRO CA C 13 62.243 0.000 . 1 . . . . . 502 PRO CA . 27288 1 235 . 1 1 53 53 PRO CB C 13 32.561 0.000 . 1 . . . . . 502 PRO CB . 27288 1 236 . 1 1 54 54 GLU H H 1 8.378 0.004 . 1 . . . . . 503 GLU H . 27288 1 237 . 1 1 54 54 GLU C C 13 175.900 0.000 . 1 . . . . . 503 GLU C . 27288 1 238 . 1 1 54 54 GLU CA C 13 57.273 0.000 . 1 . . . . . 503 GLU CA . 27288 1 239 . 1 1 54 54 GLU CB C 13 30.294 0.000 . 1 . . . . . 503 GLU CB . 27288 1 240 . 1 1 54 54 GLU N N 15 120.172 0.005 . 1 . . . . . 503 GLU N . 27288 1 241 . 1 1 55 55 ARG H H 1 8.424 0.004 . 1 . . . . . 504 ARG H . 27288 1 242 . 1 1 55 55 ARG C C 13 175.963 0.000 . 1 . . . . . 504 ARG C . 27288 1 243 . 1 1 55 55 ARG CA C 13 54.788 0.000 . 1 . . . . . 504 ARG CA . 27288 1 244 . 1 1 55 55 ARG CB C 13 31.995 0.000 . 1 . . . . . 504 ARG CB . 27288 1 245 . 1 1 55 55 ARG N N 15 123.065 0.016 . 1 . . . . . 504 ARG N . 27288 1 246 . 1 1 56 56 LYS H H 1 8.914 0.003 . 1 . . . . . 505 LYS H . 27288 1 247 . 1 1 56 56 LYS C C 13 174.813 0.000 . 1 . . . . . 505 LYS C . 27288 1 248 . 1 1 56 56 LYS CA C 13 54.780 0.000 . 1 . . . . . 505 LYS CA . 27288 1 249 . 1 1 56 56 LYS CB C 13 36.237 0.000 . 1 . . . . . 505 LYS CB . 27288 1 250 . 1 1 56 56 LYS N N 15 123.772 0.023 . 1 . . . . . 505 LYS N . 27288 1 251 . 1 1 57 57 MET H H 1 8.777 0.003 . 1 . . . . . 506 MET H . 27288 1 252 . 1 1 57 57 MET C C 13 176.042 0.000 . 1 . . . . . 506 MET C . 27288 1 253 . 1 1 57 57 MET CA C 13 54.320 0.000 . 1 . . . . . 506 MET CA . 27288 1 254 . 1 1 57 57 MET CB C 13 31.097 0.000 . 1 . . . . . 506 MET CB . 27288 1 255 . 1 1 57 57 MET N N 15 124.848 0.005 . 1 . . . . . 506 MET N . 27288 1 256 . 1 1 58 58 ILE H H 1 8.423 0.004 . 1 . . . . . 507 ILE H . 27288 1 257 . 1 1 58 58 ILE C C 13 176.015 0.000 . 1 . . . . . 507 ILE C . 27288 1 258 . 1 1 58 58 ILE CA C 13 61.194 0.000 . 1 . . . . . 507 ILE CA . 27288 1 259 . 1 1 58 58 ILE CB C 13 40.164 0.000 . 1 . . . . . 507 ILE CB . 27288 1 260 . 1 1 58 58 ILE N N 15 126.394 0.020 . 1 . . . . . 507 ILE N . 27288 1 261 . 1 1 59 59 ASN H H 1 9.413 0.003 . 1 . . . . . 508 ASN H . 27288 1 262 . 1 1 59 59 ASN C C 13 174.213 0.000 . 1 . . . . . 508 ASN C . 27288 1 263 . 1 1 59 59 ASN CA C 13 54.845 0.000 . 1 . . . . . 508 ASN CA . 27288 1 264 . 1 1 59 59 ASN CB C 13 37.181 0.000 . 1 . . . . . 508 ASN CB . 27288 1 265 . 1 1 59 59 ASN N N 15 126.371 0.010 . 1 . . . . . 508 ASN N . 27288 1 266 . 1 1 60 60 ASP H H 1 8.695 0.004 . 1 . . . . . 509 ASP H . 27288 1 267 . 1 1 60 60 ASP C C 13 174.893 0.000 . 1 . . . . . 509 ASP C . 27288 1 268 . 1 1 60 60 ASP CA C 13 56.147 0.000 . 1 . . . . . 509 ASP CA . 27288 1 269 . 1 1 60 60 ASP CB C 13 40.211 0.000 . 1 . . . . . 509 ASP CB . 27288 1 270 . 1 1 60 60 ASP N N 15 109.670 0.008 . 1 . . . . . 509 ASP N . 27288 1 271 . 1 1 61 61 LYS H H 1 7.856 0.006 . 1 . . . . . 510 LYS H . 27288 1 272 . 1 1 61 61 LYS C C 13 176.981 0.000 . 1 . . . . . 510 LYS C . 27288 1 273 . 1 1 61 61 LYS CA C 13 54.740 0.000 . 1 . . . . . 510 LYS CA . 27288 1 274 . 1 1 61 61 LYS CB C 13 36.398 0.000 . 1 . . . . . 510 LYS CB . 27288 1 275 . 1 1 61 61 LYS N N 15 117.806 0.048 . 1 . . . . . 510 LYS N . 27288 1 276 . 1 1 62 62 MET H H 1 9.129 0.000 . 1 . . . . . 511 MET H . 27288 1 277 . 1 1 62 62 MET C C 13 174.821 0.000 . 1 . . . . . 511 MET C . 27288 1 278 . 1 1 62 62 MET CA C 13 56.815 0.000 . 1 . . . . . 511 MET CA . 27288 1 279 . 1 1 62 62 MET CB C 13 31.375 0.000 . 1 . . . . . 511 MET CB . 27288 1 280 . 1 1 62 62 MET N N 15 128.502 0.000 . 1 . . . . . 511 MET N . 27288 1 281 . 1 1 63 63 HIS H H 1 9.346 0.004 . 1 . . . . . 512 HIS H . 27288 1 282 . 1 1 63 63 HIS C C 13 173.261 0.000 . 1 . . . . . 512 HIS C . 27288 1 283 . 1 1 63 63 HIS CA C 13 54.913 0.000 . 1 . . . . . 512 HIS CA . 27288 1 284 . 1 1 63 63 HIS CB C 13 32.126 0.000 . 1 . . . . . 512 HIS CB . 27288 1 285 . 1 1 63 63 HIS N N 15 126.593 0.023 . 1 . . . . . 512 HIS N . 27288 1 286 . 1 1 64 64 PHE H H 1 9.045 0.004 . 1 . . . . . 513 PHE H . 27288 1 287 . 1 1 64 64 PHE C C 13 175.555 0.000 . 1 . . . . . 513 PHE C . 27288 1 288 . 1 1 64 64 PHE CA C 13 56.110 0.000 . 1 . . . . . 513 PHE CA . 27288 1 289 . 1 1 64 64 PHE CB C 13 42.452 0.000 . 1 . . . . . 513 PHE CB . 27288 1 290 . 1 1 64 64 PHE N N 15 120.302 0.017 . 1 . . . . . 513 PHE N . 27288 1 291 . 1 1 65 65 SER H H 1 8.772 0.004 . 1 . . . . . 514 SER H . 27288 1 292 . 1 1 65 65 SER C C 13 171.946 0.000 . 1 . . . . . 514 SER C . 27288 1 293 . 1 1 65 65 SER CA C 13 57.781 0.000 . 1 . . . . . 514 SER CA . 27288 1 294 . 1 1 65 65 SER CB C 13 65.870 0.000 . 1 . . . . . 514 SER CB . 27288 1 295 . 1 1 65 65 SER N N 15 113.197 0.014 . 1 . . . . . 514 SER N . 27288 1 296 . 1 1 66 66 LEU H H 1 7.415 0.009 . 1 . . . . . 515 LEU H . 27288 1 297 . 1 1 66 66 LEU C C 13 175.536 0.000 . 1 . . . . . 515 LEU C . 27288 1 298 . 1 1 66 66 LEU CA C 13 53.331 0.000 . 1 . . . . . 515 LEU CA . 27288 1 299 . 1 1 66 66 LEU CB C 13 46.523 0.000 . 1 . . . . . 515 LEU CB . 27288 1 300 . 1 1 66 66 LEU N N 15 123.003 0.090 . 1 . . . . . 515 LEU N . 27288 1 301 . 1 1 67 67 LYS H H 1 8.481 0.004 . 1 . . . . . 516 LYS H . 27288 1 302 . 1 1 67 67 LYS C C 13 175.868 0.000 . 1 . . . . . 516 LYS C . 27288 1 303 . 1 1 67 67 LYS CA C 13 56.455 0.000 . 1 . . . . . 516 LYS CA . 27288 1 304 . 1 1 67 67 LYS CB C 13 33.800 0.000 . 1 . . . . . 516 LYS CB . 27288 1 305 . 1 1 67 67 LYS N N 15 121.409 0.013 . 1 . . . . . 516 LYS N . 27288 1 306 . 1 1 68 68 GLU H H 1 8.064 0.003 . 1 . . . . . 517 GLU H . 27288 1 307 . 1 1 68 68 GLU C C 13 175.873 0.000 . 1 . . . . . 517 GLU C . 27288 1 308 . 1 1 68 68 GLU CA C 13 58.032 0.000 . 1 . . . . . 517 GLU CA . 27288 1 309 . 1 1 68 68 GLU CB C 13 31.093 0.000 . 1 . . . . . 517 GLU CB . 27288 1 310 . 1 1 68 68 GLU N N 15 126.347 0.006 . 1 . . . . . 517 GLU N . 27288 1 stop_ save_