data_51476 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51476 _Entry.Title ; Androgen Receptor C-terminal NTD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-27 _Entry.Accession_date 2022-05-27 _Entry.Last_release_date 2022-05-27 _Entry.Original_release_date 2022-05-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 Jesus Garcia . . . 0000-0003-2961-9790 51476 2 Victor Buzon . . . . 51476 3 Xavier Salvatella . . . . 51476 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51476 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 267 51476 '15N chemical shifts' 82 51476 '1H chemical shifts' 82 51476 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 . . 2024-01-31 2022-05-27 update BMRB 'update entry citation' 51476 1 . . 2023-11-17 2022-05-27 original author 'original release' 51476 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51476 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38049566 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Rational optimization of a transcription factor activation domain inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature structural & molecular biology' _Citation.Journal_volume 30 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1545-9985 _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 1958 _Citation.Page_last 1969 _Citation.Year 2023 _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 Shaon Basu S. . . . 51476 1 2 Paula Martinez-Cristobal P. . . . 51476 1 3 Marta Frigole-Vivas M. . . . 51476 1 4 Mireia Pesarrodona M. . . . 51476 1 5 Michael Lewis M. . . . 51476 1 6 Elzbieta Szulc E. . . . 51476 1 7 'C Adriana' Banuelos C. A. . . 51476 1 8 Carolina Sanchez-Zarzalejo C. . . . 51476 1 9 Stase Bielskute S. . . . 51476 1 10 Jiaqi Zhu J. . . . 51476 1 11 Karina Pombo-Garcia K. . . . 51476 1 12 Carla Garcia-Cabau C. . . . 51476 1 13 Levente Zodi L. . . . 51476 1 14 Hannes Dockx H. . . . 51476 1 15 Jordann Smak J. . . . 51476 1 16 Harpreet Kaur H. . . . 51476 1 17 Cristina Batlle C. . . . 51476 1 18 Borja Mateos B. . . . 51476 1 19 Mateusz Biesaga M. . . . 51476 1 20 Albert Escobedo A. . . . 51476 1 21 Lidia Bardia L. . . . 51476 1 22 Xavier Verdaguer X. . . . 51476 1 23 Alessandro Ruffoni A. . . . 51476 1 24 Nasrin Mawji N. R. . . 51476 1 25 Jun Wang J. . . . 51476 1 26 Jon Obst J. K. . . 51476 1 27 Teresa Tam T. . . . 51476 1 28 Isabelle Brun-Heath I. . . . 51476 1 29 Salvador Ventura S. . . . 51476 1 30 David Meierhofer D. . . . 51476 1 31 Jesus Garcia J. . . . 51476 1 32 Paul Robustelli P. . . . 51476 1 33 Travis Stracker T. H. . . 51476 1 34 Marianne Sadar M. D. . . 51476 1 35 Antoni Riera A. . . . 51476 1 36 Denes Hnisz D. . . . 51476 1 37 Xavier Salvatella X. . . . 51476 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51476 _Assembly.ID 1 _Assembly.Name 'AR NTD Cterm' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 AR 1 $entity_1 . . yes native no no . . . 51476 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51476 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; EGQLYGPCGGGGEAGAVAPY GYTRPPQGLAGQESDFTAPD VWYPGGMVSRVPYPSPTCVK SEMGPWMDSYSGPYGDMRLE TARDHVLPIDYYFPPQKT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 1 441 GLU . 51476 1 2 442 GLY . 51476 1 3 443 GLN . 51476 1 4 444 LEU . 51476 1 5 445 TYR . 51476 1 6 446 GLY . 51476 1 7 447 PRO . 51476 1 8 448 CYS . 51476 1 9 449 GLY . 51476 1 10 450 GLY . 51476 1 11 451 GLY . 51476 1 12 452 GLY . 51476 1 13 453 GLU . 51476 1 14 454 ALA . 51476 1 15 455 GLY . 51476 1 16 456 ALA . 51476 1 17 457 VAL . 51476 1 18 458 ALA . 51476 1 19 459 PRO . 51476 1 20 460 TYR . 51476 1 21 461 GLY . 51476 1 22 462 TYR . 51476 1 23 463 THR . 51476 1 24 464 ARG . 51476 1 25 465 PRO . 51476 1 26 466 PRO . 51476 1 27 467 GLN . 51476 1 28 468 GLY . 51476 1 29 469 LEU . 51476 1 30 470 ALA . 51476 1 31 471 GLY . 51476 1 32 472 GLN . 51476 1 33 473 GLU . 51476 1 34 474 SER . 51476 1 35 475 ASP . 51476 1 36 476 PHE . 51476 1 37 477 THR . 51476 1 38 478 ALA . 51476 1 39 479 PRO . 51476 1 40 480 ASP . 51476 1 41 481 VAL . 51476 1 42 482 TRP . 51476 1 43 483 TYR . 51476 1 44 484 PRO . 51476 1 45 485 GLY . 51476 1 46 486 GLY . 51476 1 47 487 MET . 51476 1 48 488 VAL . 51476 1 49 489 SER . 51476 1 50 490 ARG . 51476 1 51 491 VAL . 51476 1 52 492 PRO . 51476 1 53 493 TYR . 51476 1 54 494 PRO . 51476 1 55 495 SER . 51476 1 56 496 PRO . 51476 1 57 497 THR . 51476 1 58 498 CYS . 51476 1 59 499 VAL . 51476 1 60 500 LYS . 51476 1 61 501 SER . 51476 1 62 502 GLU . 51476 1 63 503 MET . 51476 1 64 504 GLY . 51476 1 65 505 PRO . 51476 1 66 506 TRP . 51476 1 67 507 MET . 51476 1 68 508 ASP . 51476 1 69 509 SER . 51476 1 70 510 TYR . 51476 1 71 511 SER . 51476 1 72 512 GLY . 51476 1 73 513 PRO . 51476 1 74 514 TYR . 51476 1 75 515 GLY . 51476 1 76 516 ASP . 51476 1 77 517 MET . 51476 1 78 518 ARG . 51476 1 79 519 LEU . 51476 1 80 520 GLU . 51476 1 81 521 THR . 51476 1 82 522 ALA . 51476 1 83 523 ARG . 51476 1 84 524 ASP . 51476 1 85 525 HIS . 51476 1 86 526 VAL . 51476 1 87 527 LEU . 51476 1 88 528 PRO . 51476 1 89 529 ILE . 51476 1 90 530 ASP . 51476 1 91 531 TYR . 51476 1 92 532 TYR . 51476 1 93 533 PHE . 51476 1 94 534 PRO . 51476 1 95 535 PRO . 51476 1 96 536 GLN . 51476 1 97 537 LYS . 51476 1 98 538 THR . 51476 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 . GLU 1 1 51476 1 . GLY 2 2 51476 1 . GLN 3 3 51476 1 . LEU 4 4 51476 1 . TYR 5 5 51476 1 . GLY 6 6 51476 1 . PRO 7 7 51476 1 . CYS 8 8 51476 1 . GLY 9 9 51476 1 . GLY 10 10 51476 1 . GLY 11 11 51476 1 . GLY 12 12 51476 1 . GLU 13 13 51476 1 . ALA 14 14 51476 1 . GLY 15 15 51476 1 . ALA 16 16 51476 1 . VAL 17 17 51476 1 . ALA 18 18 51476 1 . PRO 19 19 51476 1 . TYR 20 20 51476 1 . GLY 21 21 51476 1 . TYR 22 22 51476 1 . THR 23 23 51476 1 . ARG 24 24 51476 1 . PRO 25 25 51476 1 . PRO 26 26 51476 1 . GLN 27 27 51476 1 . GLY 28 28 51476 1 . LEU 29 29 51476 1 . ALA 30 30 51476 1 . GLY 31 31 51476 1 . GLN 32 32 51476 1 . GLU 33 33 51476 1 . SER 34 34 51476 1 . ASP 35 35 51476 1 . PHE 36 36 51476 1 . THR 37 37 51476 1 . ALA 38 38 51476 1 . PRO 39 39 51476 1 . ASP 40 40 51476 1 . VAL 41 41 51476 1 . TRP 42 42 51476 1 . TYR 43 43 51476 1 . PRO 44 44 51476 1 . GLY 45 45 51476 1 . GLY 46 46 51476 1 . MET 47 47 51476 1 . VAL 48 48 51476 1 . SER 49 49 51476 1 . ARG 50 50 51476 1 . VAL 51 51 51476 1 . PRO 52 52 51476 1 . TYR 53 53 51476 1 . PRO 54 54 51476 1 . SER 55 55 51476 1 . PRO 56 56 51476 1 . THR 57 57 51476 1 . CYS 58 58 51476 1 . VAL 59 59 51476 1 . LYS 60 60 51476 1 . SER 61 61 51476 1 . GLU 62 62 51476 1 . MET 63 63 51476 1 . GLY 64 64 51476 1 . PRO 65 65 51476 1 . TRP 66 66 51476 1 . MET 67 67 51476 1 . ASP 68 68 51476 1 . SER 69 69 51476 1 . TYR 70 70 51476 1 . SER 71 71 51476 1 . GLY 72 72 51476 1 . PRO 73 73 51476 1 . TYR 74 74 51476 1 . GLY 75 75 51476 1 . ASP 76 76 51476 1 . MET 77 77 51476 1 . ARG 78 78 51476 1 . LEU 79 79 51476 1 . GLU 80 80 51476 1 . THR 81 81 51476 1 . ALA 82 82 51476 1 . ARG 83 83 51476 1 . ASP 84 84 51476 1 . HIS 85 85 51476 1 . VAL 86 86 51476 1 . LEU 87 87 51476 1 . PRO 88 88 51476 1 . ILE 89 89 51476 1 . ASP 90 90 51476 1 . TYR 91 91 51476 1 . TYR 92 92 51476 1 . PHE 93 93 51476 1 . PRO 94 94 51476 1 . PRO 95 95 51476 1 . GLN 96 96 51476 1 . LYS 97 97 51476 1 . THR 98 98 51476 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51476 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51476 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51476 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pDEST17 . . . 51476 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51476 _Sample.ID 1 _Sample.Name 'Androgen Receptor 441-558' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Androgen Receptor 441-558' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 51476 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 51476 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51476 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 51476 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51476 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 51476 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Androgen Receptor C-terminal NTD' _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 . M 51476 1 pH 7.4 . pH 51476 1 pressure 1 . atm 51476 1 temperature 278 . K 51476 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51476 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51476 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51476 _Software.ID 2 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51476 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51476 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51476 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51476 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '18.8 T' save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51476 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51476 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51476 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51476 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51476 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51476 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51476 1 7 '3D CBCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51476 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51476 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 . . . . . 51476 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51476 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51476 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51476 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'AR NTDcterm 4G' _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 $chem_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' . . . 51476 1 2 '3D HNCO' . . . 51476 1 3 '3D HN(CA)CO' . . . 51476 1 4 '3D HNCA' . . . 51476 1 5 '3D HN(CO)CA' . . . 51476 1 6 '3D CBCA(CO)NH' . . . 51476 1 7 '3D CBCANH' . . . 51476 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 51476 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 GLU C C 13 177.103 0.000 . 1 . . . . . 441 GLU C . 51476 1 2 . 1 . 1 1 1 GLU CA C 13 56.854 0.000 . 1 . . . . . 441 GLU CA . 51476 1 3 . 1 . 1 1 1 GLU CB C 13 30.281 0.000 . 1 . . . . . 441 GLU CB . 51476 1 4 . 1 . 1 2 2 GLY H H 1 8.768 0.001 . 1 . . . . . 442 GLY H . 51476 1 5 . 1 . 1 2 2 GLY C C 13 173.961 0.000 . 1 . . . . . 442 GLY C . 51476 1 6 . 1 . 1 2 2 GLY CA C 13 45.228 0.000 . 1 . . . . . 442 GLY CA . 51476 1 7 . 1 . 1 2 2 GLY N N 15 110.748 0.013 . 1 . . . . . 442 GLY N . 51476 1 8 . 1 . 1 3 3 GLN H H 1 8.286 0.001 . 1 . . . . . 443 GLN H . 51476 1 9 . 1 . 1 3 3 GLN C C 13 175.725 0.000 . 1 . . . . . 443 GLN C . 51476 1 10 . 1 . 1 3 3 GLN CA C 13 55.849 0.000 . 1 . . . . . 443 GLN CA . 51476 1 11 . 1 . 1 3 3 GLN CB C 13 29.497 0.000 . 1 . . . . . 443 GLN CB . 51476 1 12 . 1 . 1 3 3 GLN N N 15 120.042 0.023 . 1 . . . . . 443 GLN N . 51476 1 13 . 1 . 1 4 4 LEU H H 1 8.385 0.000 . 1 . . . . . 444 LEU H . 51476 1 14 . 1 . 1 4 4 LEU C C 13 176.904 0.000 . 1 . . . . . 444 LEU C . 51476 1 15 . 1 . 1 4 4 LEU CA C 13 55.364 0.000 . 1 . . . . . 444 LEU CA . 51476 1 16 . 1 . 1 4 4 LEU CB C 13 42.455 0.000 . 1 . . . . . 444 LEU CB . 51476 1 17 . 1 . 1 4 4 LEU N N 15 123.878 0.006 . 1 . . . . . 444 LEU N . 51476 1 18 . 1 . 1 5 5 TYR H H 1 8.317 0.000 . 1 . . . . . 445 TYR H . 51476 1 19 . 1 . 1 5 5 TYR C C 13 175.937 0.000 . 1 . . . . . 445 TYR C . 51476 1 20 . 1 . 1 5 5 TYR CA C 13 57.480 0.000 . 1 . . . . . 445 TYR CA . 51476 1 21 . 1 . 1 5 5 TYR CB C 13 39.091 0.000 . 1 . . . . . 445 TYR CB . 51476 1 22 . 1 . 1 5 5 TYR N N 15 120.290 0.000 . 1 . . . . . 445 TYR N . 51476 1 23 . 1 . 1 6 6 GLY H H 1 8.251 0.002 . 1 . . . . . 446 GLY H . 51476 1 24 . 1 . 1 6 6 GLY C C 13 171.767 0.000 . 1 . . . . . 446 GLY C . 51476 1 25 . 1 . 1 6 6 GLY CA C 13 44.573 0.000 . 1 . . . . . 446 GLY CA . 51476 1 26 . 1 . 1 6 6 GLY N N 15 110.097 0.011 . 1 . . . . . 446 GLY N . 51476 1 27 . 1 . 1 7 7 PRO C C 13 177.464 0.000 . 1 . . . . . 447 PRO C . 51476 1 28 . 1 . 1 7 7 PRO CA C 13 63.416 0.000 . 1 . . . . . 447 PRO CA . 51476 1 29 . 1 . 1 7 7 PRO CB C 13 32.095 0.000 . 1 . . . . . 447 PRO CB . 51476 1 30 . 1 . 1 8 8 CYS H H 1 8.706 0.001 . 1 . . . . . 448 CYS H . 51476 1 31 . 1 . 1 8 8 CYS C C 13 175.395 0.000 . 1 . . . . . 448 CYS C . 51476 1 32 . 1 . 1 8 8 CYS CA C 13 58.741 0.006 . 1 . . . . . 448 CYS CA . 51476 1 33 . 1 . 1 8 8 CYS CB C 13 27.996 0.000 . 1 . . . . . 448 CYS CB . 51476 1 34 . 1 . 1 8 8 CYS N N 15 119.492 0.007 . 1 . . . . . 448 CYS N . 51476 1 35 . 1 . 1 9 9 GLY H H 1 8.561 0.001 . 1 . . . . . 449 GLY H . 51476 1 36 . 1 . 1 9 9 GLY C C 13 174.564 0.003 . 1 . . . . . 449 GLY C . 51476 1 37 . 1 . 1 9 9 GLY CA C 13 45.392 0.000 . 1 . . . . . 449 GLY CA . 51476 1 38 . 1 . 1 9 9 GLY N N 15 111.381 0.007 . 1 . . . . . 449 GLY N . 51476 1 39 . 1 . 1 10 10 GLY H H 1 8.472 0.002 . 1 . . . . . 450 GLY H . 51476 1 40 . 1 . 1 10 10 GLY C C 13 174.572 0.000 . 1 . . . . . 450 GLY C . 51476 1 41 . 1 . 1 10 10 GLY CA C 13 45.225 0.000 . 1 . . . . . 450 GLY CA . 51476 1 42 . 1 . 1 10 10 GLY N N 15 109.080 0.014 . 1 . . . . . 450 GLY N . 51476 1 43 . 1 . 1 11 11 GLY H H 1 8.473 0.001 . 1 . . . . . 451 GLY H . 51476 1 44 . 1 . 1 11 11 GLY C C 13 174.745 0.000 . 1 . . . . . 451 GLY C . 51476 1 45 . 1 . 1 11 11 GLY CA C 13 45.201 0.000 . 1 . . . . . 451 GLY CA . 51476 1 46 . 1 . 1 11 11 GLY N N 15 109.107 0.049 . 1 . . . . . 451 GLY N . 51476 1 47 . 1 . 1 12 12 GLY H H 1 8.418 0.007 . 1 . . . . . 452 GLY H . 51476 1 48 . 1 . 1 12 12 GLY C C 13 174.275 0.000 . 1 . . . . . 452 GLY C . 51476 1 49 . 1 . 1 12 12 GLY CA C 13 45.040 0.000 . 1 . . . . . 452 GLY CA . 51476 1 50 . 1 . 1 12 12 GLY N N 15 108.950 0.010 . 1 . . . . . 452 GLY N . 51476 1 51 . 1 . 1 13 13 GLU H H 1 8.556 0.001 . 1 . . . . . 453 GLU H . 51476 1 52 . 1 . 1 13 13 GLU C C 13 176.707 0.000 . 1 . . . . . 453 GLU C . 51476 1 53 . 1 . 1 13 13 GLU CA C 13 56.629 0.000 . 1 . . . . . 453 GLU CA . 51476 1 54 . 1 . 1 13 13 GLU CB C 13 30.114 0.000 . 1 . . . . . 453 GLU CB . 51476 1 55 . 1 . 1 13 13 GLU N N 15 121.036 0.017 . 1 . . . . . 453 GLU N . 51476 1 56 . 1 . 1 14 14 ALA H H 1 8.582 0.000 . 1 . . . . . 454 ALA H . 51476 1 57 . 1 . 1 14 14 ALA C C 13 178.430 0.000 . 1 . . . . . 454 ALA C . 51476 1 58 . 1 . 1 14 14 ALA CA C 13 52.987 0.000 . 1 . . . . . 454 ALA CA . 51476 1 59 . 1 . 1 14 14 ALA CB C 13 18.841 0.000 . 1 . . . . . 454 ALA CB . 51476 1 60 . 1 . 1 14 14 ALA N N 15 125.304 0.013 . 1 . . . . . 454 ALA N . 51476 1 61 . 1 . 1 15 15 GLY H H 1 8.435 0.001 . 1 . . . . . 455 GLY H . 51476 1 62 . 1 . 1 15 15 GLY C C 13 173.776 0.000 . 1 . . . . . 455 GLY C . 51476 1 63 . 1 . 1 15 15 GLY CA C 13 45.133 0.000 . 1 . . . . . 455 GLY CA . 51476 1 64 . 1 . 1 15 15 GLY N N 15 108.336 0.009 . 1 . . . . . 455 GLY N . 51476 1 65 . 1 . 1 16 16 ALA H H 1 8.098 0.000 . 1 . . . . . 456 ALA H . 51476 1 66 . 1 . 1 16 16 ALA C C 13 177.691 0.000 . 1 . . . . . 456 ALA C . 51476 1 67 . 1 . 1 16 16 ALA CA C 13 52.398 0.000 . 1 . . . . . 456 ALA CA . 51476 1 68 . 1 . 1 16 16 ALA CB C 13 19.376 0.000 . 1 . . . . . 456 ALA CB . 51476 1 69 . 1 . 1 16 16 ALA N N 15 123.678 0.018 . 1 . . . . . 456 ALA N . 51476 1 70 . 1 . 1 17 17 VAL H H 1 8.234 0.000 . 1 . . . . . 457 VAL H . 51476 1 71 . 1 . 1 17 17 VAL C C 13 175.604 0.000 . 1 . . . . . 457 VAL C . 51476 1 72 . 1 . 1 17 17 VAL CA C 13 61.889 0.000 . 1 . . . . . 457 VAL CA . 51476 1 73 . 1 . 1 17 17 VAL CB C 13 32.902 0.000 . 1 . . . . . 457 VAL CB . 51476 1 74 . 1 . 1 17 17 VAL N N 15 119.828 0.007 . 1 . . . . . 457 VAL N . 51476 1 75 . 1 . 1 18 18 ALA H H 1 8.485 0.001 . 1 . . . . . 458 ALA H . 51476 1 76 . 1 . 1 18 18 ALA C C 13 175.392 0.000 . 1 . . . . . 458 ALA C . 51476 1 77 . 1 . 1 18 18 ALA CA C 13 50.404 0.000 . 1 . . . . . 458 ALA CA . 51476 1 78 . 1 . 1 18 18 ALA CB C 13 18.133 0.000 . 1 . . . . . 458 ALA CB . 51476 1 79 . 1 . 1 18 18 ALA N N 15 129.593 0.004 . 1 . . . . . 458 ALA N . 51476 1 80 . 1 . 1 19 19 PRO C C 13 177.862 0.000 . 1 . . . . . 459 PRO C . 51476 1 81 . 1 . 1 19 19 PRO CA C 13 63.008 0.000 . 1 . . . . . 459 PRO CA . 51476 1 82 . 1 . 1 19 19 PRO CB C 13 31.831 0.000 . 1 . . . . . 459 PRO CB . 51476 1 83 . 1 . 1 20 20 TYR H H 1 8.323 0.002 . 1 . . . . . 460 TYR H . 51476 1 84 . 1 . 1 20 20 TYR C C 13 176.532 0.000 . 1 . . . . . 460 TYR C . 51476 1 85 . 1 . 1 20 20 TYR CA C 13 58.392 0.000 . 1 . . . . . 460 TYR CA . 51476 1 86 . 1 . 1 20 20 TYR CB C 13 38.400 0.000 . 1 . . . . . 460 TYR CB . 51476 1 87 . 1 . 1 20 20 TYR N N 15 120.322 0.087 . 1 . . . . . 460 TYR N . 51476 1 88 . 1 . 1 21 21 GLY H H 1 8.296 0.001 . 1 . . . . . 461 GLY H . 51476 1 89 . 1 . 1 21 21 GLY C C 13 173.469 0.000 . 1 . . . . . 461 GLY C . 51476 1 90 . 1 . 1 21 21 GLY CA C 13 45.134 0.000 . 1 . . . . . 461 GLY CA . 51476 1 91 . 1 . 1 21 21 GLY N N 15 111.509 0.013 . 1 . . . . . 461 GLY N . 51476 1 92 . 1 . 1 22 22 TYR H H 1 7.981 0.002 . 1 . . . . . 462 TYR H . 51476 1 93 . 1 . 1 22 22 TYR C C 13 175.675 0.000 . 1 . . . . . 462 TYR C . 51476 1 94 . 1 . 1 22 22 TYR CA C 13 58.142 0.000 . 1 . . . . . 462 TYR CA . 51476 1 95 . 1 . 1 22 22 TYR CB C 13 39.149 0.000 . 1 . . . . . 462 TYR CB . 51476 1 96 . 1 . 1 22 22 TYR N N 15 120.346 0.011 . 1 . . . . . 462 TYR N . 51476 1 97 . 1 . 1 23 23 THR H H 1 8.114 0.001 . 1 . . . . . 463 THR H . 51476 1 98 . 1 . 1 23 23 THR C C 13 173.254 0.000 . 1 . . . . . 463 THR C . 51476 1 99 . 1 . 1 23 23 THR CA C 13 61.384 0.000 . 1 . . . . . 463 THR CA . 51476 1 100 . 1 . 1 23 23 THR CB C 13 70.238 0.000 . 1 . . . . . 463 THR CB . 51476 1 101 . 1 . 1 23 23 THR N N 15 118.350 0.011 . 1 . . . . . 463 THR N . 51476 1 102 . 1 . 1 24 24 ARG H H 1 8.423 0.007 . 1 . . . . . 464 ARG H . 51476 1 103 . 1 . 1 24 24 ARG C C 13 173.644 0.000 . 1 . . . . . 464 ARG C . 51476 1 104 . 1 . 1 24 24 ARG CA C 13 54.038 0.000 . 1 . . . . . 464 ARG CA . 51476 1 105 . 1 . 1 24 24 ARG CB C 13 30.165 0.000 . 1 . . . . . 464 ARG CB . 51476 1 106 . 1 . 1 24 24 ARG N N 15 125.541 0.022 . 1 . . . . . 464 ARG N . 51476 1 107 . 1 . 1 26 26 PRO C C 13 176.871 0.000 . 1 . . . . . 466 PRO C . 51476 1 108 . 1 . 1 26 26 PRO CA C 13 63.179 0.000 . 1 . . . . . 466 PRO CA . 51476 1 109 . 1 . 1 26 26 PRO CB C 13 31.968 0.000 . 1 . . . . . 466 PRO CB . 51476 1 110 . 1 . 1 27 27 GLN H H 1 8.621 0.001 . 1 . . . . . 467 GLN H . 51476 1 111 . 1 . 1 27 27 GLN C C 13 176.481 0.000 . 1 . . . . . 467 GLN C . 51476 1 112 . 1 . 1 27 27 GLN CA C 13 55.882 0.000 . 1 . . . . . 467 GLN CA . 51476 1 113 . 1 . 1 27 27 GLN CB C 13 29.805 0.000 . 1 . . . . . 467 GLN CB . 51476 1 114 . 1 . 1 27 27 GLN N N 15 120.575 0.010 . 1 . . . . . 467 GLN N . 51476 1 115 . 1 . 1 28 28 GLY H H 1 8.536 0.001 . 1 . . . . . 468 GLY H . 51476 1 116 . 1 . 1 28 28 GLY C C 13 173.987 0.000 . 1 . . . . . 468 GLY C . 51476 1 117 . 1 . 1 28 28 GLY CA C 13 45.213 0.000 . 1 . . . . . 468 GLY CA . 51476 1 118 . 1 . 1 28 28 GLY N N 15 110.388 0.016 . 1 . . . . . 468 GLY N . 51476 1 119 . 1 . 1 29 29 LEU H H 1 8.278 0.003 . 1 . . . . . 469 LEU H . 51476 1 120 . 1 . 1 29 29 LEU C C 13 177.374 0.000 . 1 . . . . . 469 LEU C . 51476 1 121 . 1 . 1 29 29 LEU CA C 13 55.020 0.000 . 1 . . . . . 469 LEU CA . 51476 1 122 . 1 . 1 29 29 LEU CB C 13 42.500 0.000 . 1 . . . . . 469 LEU CB . 51476 1 123 . 1 . 1 29 29 LEU N N 15 121.891 0.023 . 1 . . . . . 469 LEU N . 51476 1 124 . 1 . 1 30 30 ALA H H 1 8.500 0.001 . 1 . . . . . 470 ALA H . 51476 1 125 . 1 . 1 30 30 ALA C C 13 178.380 0.000 . 1 . . . . . 470 ALA C . 51476 1 126 . 1 . 1 30 30 ALA CA C 13 52.847 0.000 . 1 . . . . . 470 ALA CA . 51476 1 127 . 1 . 1 30 30 ALA CB C 13 18.903 0.000 . 1 . . . . . 470 ALA CB . 51476 1 128 . 1 . 1 30 30 ALA N N 15 124.940 0.017 . 1 . . . . . 470 ALA N . 51476 1 129 . 1 . 1 31 31 GLY H H 1 8.578 0.000 . 1 . . . . . 471 GLY H . 51476 1 130 . 1 . 1 31 31 GLY C C 13 174.291 0.000 . 1 . . . . . 471 GLY C . 51476 1 131 . 1 . 1 31 31 GLY CA C 13 45.365 0.000 . 1 . . . . . 471 GLY CA . 51476 1 132 . 1 . 1 31 31 GLY N N 15 108.982 0.010 . 1 . . . . . 471 GLY N . 51476 1 133 . 1 . 1 32 32 GLN H H 1 8.285 0.001 . 1 . . . . . 472 GLN H . 51476 1 134 . 1 . 1 32 32 GLN C C 13 176.247 0.000 . 1 . . . . . 472 GLN C . 51476 1 135 . 1 . 1 32 32 GLN CA C 13 55.611 0.000 . 1 . . . . . 472 GLN CA . 51476 1 136 . 1 . 1 32 32 GLN CB C 13 29.566 0.000 . 1 . . . . . 472 GLN CB . 51476 1 137 . 1 . 1 32 32 GLN N N 15 119.670 0.018 . 1 . . . . . 472 GLN N . 51476 1 138 . 1 . 1 33 33 GLU H H 1 8.800 0.000 . 1 . . . . . 473 GLU H . 51476 1 139 . 1 . 1 33 33 GLU C C 13 176.816 0.000 . 1 . . . . . 473 GLU C . 51476 1 140 . 1 . 1 33 33 GLU CA C 13 57.215 0.000 . 1 . . . . . 473 GLU CA . 51476 1 141 . 1 . 1 33 33 GLU CB C 13 29.884 0.000 . 1 . . . . . 473 GLU CB . 51476 1 142 . 1 . 1 33 33 GLU N N 15 122.397 0.009 . 1 . . . . . 473 GLU N . 51476 1 143 . 1 . 1 34 34 SER H H 1 8.431 0.000 . 1 . . . . . 474 SER H . 51476 1 144 . 1 . 1 34 34 SER C C 13 174.056 0.000 . 1 . . . . . 474 SER C . 51476 1 145 . 1 . 1 34 34 SER CA C 13 58.484 0.000 . 1 . . . . . 474 SER CA . 51476 1 146 . 1 . 1 34 34 SER CB C 13 63.989 0.000 . 1 . . . . . 474 SER CB . 51476 1 147 . 1 . 1 34 34 SER N N 15 116.204 0.011 . 1 . . . . . 474 SER N . 51476 1 148 . 1 . 1 35 35 ASP H H 1 8.366 0.001 . 1 . . . . . 475 ASP H . 51476 1 149 . 1 . 1 35 35 ASP C C 13 175.928 0.000 . 1 . . . . . 475 ASP C . 51476 1 150 . 1 . 1 35 35 ASP CA C 13 54.317 0.000 . 1 . . . . . 475 ASP CA . 51476 1 151 . 1 . 1 35 35 ASP CB C 13 40.920 0.000 . 1 . . . . . 475 ASP CB . 51476 1 152 . 1 . 1 35 35 ASP N N 15 122.130 0.016 . 1 . . . . . 475 ASP N . 51476 1 153 . 1 . 1 36 36 PHE H H 1 8.239 0.001 . 1 . . . . . 476 PHE H . 51476 1 154 . 1 . 1 36 36 PHE C C 13 175.667 0.000 . 1 . . . . . 476 PHE C . 51476 1 155 . 1 . 1 36 36 PHE CA C 13 57.925 0.000 . 1 . . . . . 476 PHE CA . 51476 1 156 . 1 . 1 36 36 PHE CB C 13 39.561 0.000 . 1 . . . . . 476 PHE CB . 51476 1 157 . 1 . 1 36 36 PHE N N 15 120.776 0.023 . 1 . . . . . 476 PHE N . 51476 1 158 . 1 . 1 37 37 THR H H 1 8.118 0.000 . 1 . . . . . 477 THR H . 51476 1 159 . 1 . 1 37 37 THR C C 13 173.421 0.000 . 1 . . . . . 477 THR C . 51476 1 160 . 1 . 1 37 37 THR CA C 13 61.747 0.000 . 1 . . . . . 477 THR CA . 51476 1 161 . 1 . 1 37 37 THR CB C 13 70.002 0.000 . 1 . . . . . 477 THR CB . 51476 1 162 . 1 . 1 37 37 THR N N 15 117.194 0.005 . 1 . . . . . 477 THR N . 51476 1 163 . 1 . 1 38 38 ALA H H 1 8.371 0.000 . 1 . . . . . 478 ALA H . 51476 1 164 . 1 . 1 38 38 ALA C C 13 175.443 0.000 . 1 . . . . . 478 ALA C . 51476 1 165 . 1 . 1 38 38 ALA CA C 13 50.589 0.000 . 1 . . . . . 478 ALA CA . 51476 1 166 . 1 . 1 38 38 ALA CB C 13 18.166 0.000 . 1 . . . . . 478 ALA CB . 51476 1 167 . 1 . 1 38 38 ALA N N 15 128.556 0.014 . 1 . . . . . 478 ALA N . 51476 1 168 . 1 . 1 39 39 PRO C C 13 176.519 0.000 . 1 . . . . . 479 PRO C . 51476 1 169 . 1 . 1 39 39 PRO CA C 13 63.138 0.000 . 1 . . . . . 479 PRO CA . 51476 1 170 . 1 . 1 39 39 PRO CB C 13 32.111 0.000 . 1 . . . . . 479 PRO CB . 51476 1 171 . 1 . 1 40 40 ASP H H 1 8.475 0.001 . 1 . . . . . 480 ASP H . 51476 1 172 . 1 . 1 40 40 ASP C C 13 176.048 0.000 . 1 . . . . . 480 ASP C . 51476 1 173 . 1 . 1 40 40 ASP CA C 13 54.471 0.000 . 1 . . . . . 480 ASP CA . 51476 1 174 . 1 . 1 40 40 ASP CB C 13 41.022 0.000 . 1 . . . . . 480 ASP CB . 51476 1 175 . 1 . 1 40 40 ASP N N 15 119.981 0.011 . 1 . . . . . 480 ASP N . 51476 1 176 . 1 . 1 41 41 VAL H H 1 7.983 0.001 . 1 . . . . . 481 VAL H . 51476 1 177 . 1 . 1 41 41 VAL C C 13 175.138 0.000 . 1 . . . . . 481 VAL C . 51476 1 178 . 1 . 1 41 41 VAL CA C 13 62.205 0.000 . 1 . . . . . 481 VAL CA . 51476 1 179 . 1 . 1 41 41 VAL CB C 13 33.031 0.000 . 1 . . . . . 481 VAL CB . 51476 1 180 . 1 . 1 41 41 VAL N N 15 119.763 0.016 . 1 . . . . . 481 VAL N . 51476 1 181 . 1 . 1 42 42 TRP H H 1 8.284 0.000 . 1 . . . . . 482 TRP H . 51476 1 182 . 1 . 1 42 42 TRP C C 13 174.936 0.000 . 1 . . . . . 482 TRP C . 51476 1 183 . 1 . 1 42 42 TRP CA C 13 57.400 0.000 . 1 . . . . . 482 TRP CA . 51476 1 184 . 1 . 1 42 42 TRP CB C 13 29.942 0.000 . 1 . . . . . 482 TRP CB . 51476 1 185 . 1 . 1 42 42 TRP N N 15 124.983 0.019 . 1 . . . . . 482 TRP N . 51476 1 186 . 1 . 1 43 43 TYR H H 1 7.833 0.002 . 1 . . . . . 483 TYR H . 51476 1 187 . 1 . 1 43 43 TYR C C 13 173.114 0.000 . 1 . . . . . 483 TYR C . 51476 1 188 . 1 . 1 43 43 TYR CA C 13 55.299 0.000 . 1 . . . . . 483 TYR CA . 51476 1 189 . 1 . 1 43 43 TYR CB C 13 38.699 0.000 . 1 . . . . . 483 TYR CB . 51476 1 190 . 1 . 1 43 43 TYR N N 15 123.626 0.020 . 1 . . . . . 483 TYR N . 51476 1 191 . 1 . 1 44 44 PRO C C 13 177.584 0.000 . 1 . . . . . 484 PRO C . 51476 1 192 . 1 . 1 44 44 PRO CA C 13 63.605 0.032 . 1 . . . . . 484 PRO CA . 51476 1 193 . 1 . 1 44 44 PRO CB C 13 31.706 0.000 . 1 . . . . . 484 PRO CB . 51476 1 194 . 1 . 1 45 45 GLY H H 1 8.313 0.001 . 1 . . . . . 485 GLY H . 51476 1 195 . 1 . 1 45 45 GLY C C 13 174.786 0.000 . 1 . . . . . 485 GLY C . 51476 1 196 . 1 . 1 45 45 GLY CA C 13 45.319 0.000 . 1 . . . . . 485 GLY CA . 51476 1 197 . 1 . 1 45 45 GLY N N 15 109.464 0.011 . 1 . . . . . 485 GLY N . 51476 1 198 . 1 . 1 46 46 GLY H H 1 8.215 0.009 . 1 . . . . . 486 GLY H . 51476 1 199 . 1 . 1 46 46 GLY C C 13 173.901 0.000 . 1 . . . . . 486 GLY C . 51476 1 200 . 1 . 1 46 46 GLY CA C 13 45.209 0.000 . 1 . . . . . 486 GLY CA . 51476 1 201 . 1 . 1 46 46 GLY N N 15 108.628 0.021 . 1 . . . . . 486 GLY N . 51476 1 202 . 1 . 1 47 47 MET H H 1 8.288 0.002 . 1 . . . . . 487 MET H . 51476 1 203 . 1 . 1 47 47 MET C C 13 176.171 0.000 . 1 . . . . . 487 MET C . 51476 1 204 . 1 . 1 47 47 MET CA C 13 55.600 0.000 . 1 . . . . . 487 MET CA . 51476 1 205 . 1 . 1 47 47 MET CB C 13 32.834 0.000 . 1 . . . . . 487 MET CB . 51476 1 206 . 1 . 1 47 47 MET N N 15 119.814 0.020 . 1 . . . . . 487 MET N . 51476 1 207 . 1 . 1 48 48 VAL H H 1 8.263 0.002 . 1 . . . . . 488 VAL H . 51476 1 208 . 1 . 1 48 48 VAL C C 13 175.990 0.000 . 1 . . . . . 488 VAL C . 51476 1 209 . 1 . 1 48 48 VAL CA C 13 62.326 0.000 . 1 . . . . . 488 VAL CA . 51476 1 210 . 1 . 1 48 48 VAL CB C 13 32.785 0.000 . 1 . . . . . 488 VAL CB . 51476 1 211 . 1 . 1 48 48 VAL N N 15 121.599 0.022 . 1 . . . . . 488 VAL N . 51476 1 212 . 1 . 1 49 49 SER H H 1 8.435 0.001 . 1 . . . . . 489 SER H . 51476 1 213 . 1 . 1 49 49 SER C C 13 174.261 0.000 . 1 . . . . . 489 SER C . 51476 1 214 . 1 . 1 49 49 SER CA C 13 58.144 0.000 . 1 . . . . . 489 SER CA . 51476 1 215 . 1 . 1 49 49 SER CB C 13 63.904 0.000 . 1 . . . . . 489 SER CB . 51476 1 216 . 1 . 1 49 49 SER N N 15 119.667 0.014 . 1 . . . . . 489 SER N . 51476 1 217 . 1 . 1 50 50 ARG H H 1 8.492 0.001 . 1 . . . . . 490 ARG H . 51476 1 218 . 1 . 1 50 50 ARG C C 13 175.958 0.000 . 1 . . . . . 490 ARG C . 51476 1 219 . 1 . 1 50 50 ARG CA C 13 56.003 0.000 . 1 . . . . . 490 ARG CA . 51476 1 220 . 1 . 1 50 50 ARG CB C 13 30.826 0.000 . 1 . . . . . 490 ARG CB . 51476 1 221 . 1 . 1 50 50 ARG N N 15 123.605 0.015 . 1 . . . . . 490 ARG N . 51476 1 222 . 1 . 1 51 51 VAL H H 1 8.216 0.001 . 1 . . . . . 491 VAL H . 51476 1 223 . 1 . 1 51 51 VAL C C 13 174.340 0.000 . 1 . . . . . 491 VAL C . 51476 1 224 . 1 . 1 51 51 VAL CA C 13 59.850 0.000 . 1 . . . . . 491 VAL CA . 51476 1 225 . 1 . 1 51 51 VAL CB C 13 32.460 0.000 . 1 . . . . . 491 VAL CB . 51476 1 226 . 1 . 1 51 51 VAL N N 15 122.560 0.017 . 1 . . . . . 491 VAL N . 51476 1 227 . 1 . 1 54 54 PRO C C 13 176.393 0.000 . 1 . . . . . 494 PRO C . 51476 1 228 . 1 . 1 54 54 PRO CA C 13 62.993 0.000 . 1 . . . . . 494 PRO CA . 51476 1 229 . 1 . 1 54 54 PRO CB C 13 31.928 0.000 . 1 . . . . . 494 PRO CB . 51476 1 230 . 1 . 1 55 55 SER H H 1 8.457 0.001 . 1 . . . . . 495 SER H . 51476 1 231 . 1 . 1 55 55 SER C C 13 173.138 0.000 . 1 . . . . . 495 SER C . 51476 1 232 . 1 . 1 55 55 SER CA C 13 56.427 0.000 . 1 . . . . . 495 SER CA . 51476 1 233 . 1 . 1 55 55 SER CB C 13 63.402 0.000 . 1 . . . . . 495 SER CB . 51476 1 234 . 1 . 1 55 55 SER N N 15 117.952 0.011 . 1 . . . . . 495 SER N . 51476 1 235 . 1 . 1 56 56 PRO C C 13 177.167 0.000 . 1 . . . . . 496 PRO C . 51476 1 236 . 1 . 1 56 56 PRO CA C 13 63.570 0.000 . 1 . . . . . 496 PRO CA . 51476 1 237 . 1 . 1 56 56 PRO CB C 13 32.227 0.000 . 1 . . . . . 496 PRO CB . 51476 1 238 . 1 . 1 57 57 THR H H 1 8.288 0.002 . 1 . . . . . 497 THR H . 51476 1 239 . 1 . 1 57 57 THR C C 13 174.386 0.000 . 1 . . . . . 497 THR C . 51476 1 240 . 1 . 1 57 57 THR CA C 13 61.906 0.025 . 1 . . . . . 497 THR CA . 51476 1 241 . 1 . 1 57 57 THR CB C 13 69.676 0.000 . 1 . . . . . 497 THR CB . 51476 1 242 . 1 . 1 57 57 THR N N 15 113.592 0.022 . 1 . . . . . 497 THR N . 51476 1 243 . 1 . 1 58 58 CYS H H 1 8.318 0.003 . 1 . . . . . 498 CYS H . 51476 1 244 . 1 . 1 58 58 CYS C C 13 174.443 0.000 . 1 . . . . . 498 CYS C . 51476 1 245 . 1 . 1 58 58 CYS CA C 13 58.589 0.000 . 1 . . . . . 498 CYS CA . 51476 1 246 . 1 . 1 58 58 CYS CB C 13 28.254 0.000 . 1 . . . . . 498 CYS CB . 51476 1 247 . 1 . 1 58 58 CYS N N 15 122.086 0.019 . 1 . . . . . 498 CYS N . 51476 1 248 . 1 . 1 59 59 VAL H H 1 8.379 0.001 . 1 . . . . . 499 VAL H . 51476 1 249 . 1 . 1 59 59 VAL C C 13 176.139 0.000 . 1 . . . . . 499 VAL C . 51476 1 250 . 1 . 1 59 59 VAL CA C 13 62.537 0.000 . 1 . . . . . 499 VAL CA . 51476 1 251 . 1 . 1 59 59 VAL CB C 13 32.677 0.000 . 1 . . . . . 499 VAL CB . 51476 1 252 . 1 . 1 59 59 VAL N N 15 123.423 0.023 . 1 . . . . . 499 VAL N . 51476 1 253 . 1 . 1 60 60 LYS H H 1 8.568 0.001 . 1 . . . . . 500 LYS H . 51476 1 254 . 1 . 1 60 60 LYS C C 13 176.638 0.000 . 1 . . . . . 500 LYS C . 51476 1 255 . 1 . 1 60 60 LYS CA C 13 56.611 0.000 . 1 . . . . . 500 LYS CA . 51476 1 256 . 1 . 1 60 60 LYS CB C 13 32.905 0.000 . 1 . . . . . 500 LYS CB . 51476 1 257 . 1 . 1 60 60 LYS N N 15 126.031 0.008 . 1 . . . . . 500 LYS N . 51476 1 258 . 1 . 1 61 61 SER H H 1 8.475 0.001 . 1 . . . . . 501 SER H . 51476 1 259 . 1 . 1 61 61 SER C C 13 174.642 0.000 . 1 . . . . . 501 SER C . 51476 1 260 . 1 . 1 61 61 SER CA C 13 58.579 0.000 . 1 . . . . . 501 SER CA . 51476 1 261 . 1 . 1 61 61 SER CB C 13 63.791 0.000 . 1 . . . . . 501 SER CB . 51476 1 262 . 1 . 1 61 61 SER N N 15 117.644 0.022 . 1 . . . . . 501 SER N . 51476 1 263 . 1 . 1 62 62 GLU H H 1 8.614 0.000 . 1 . . . . . 502 GLU H . 51476 1 264 . 1 . 1 62 62 GLU C C 13 176.421 0.000 . 1 . . . . . 502 GLU C . 51476 1 265 . 1 . 1 62 62 GLU CA C 13 56.664 0.000 . 1 . . . . . 502 GLU CA . 51476 1 266 . 1 . 1 62 62 GLU CB C 13 30.139 0.000 . 1 . . . . . 502 GLU CB . 51476 1 267 . 1 . 1 62 62 GLU N N 15 122.970 0.009 . 1 . . . . . 502 GLU N . 51476 1 268 . 1 . 1 63 63 MET H H 1 8.425 0.001 . 1 . . . . . 503 MET H . 51476 1 269 . 1 . 1 63 63 MET C C 13 176.220 0.000 . 1 . . . . . 503 MET C . 51476 1 270 . 1 . 1 63 63 MET CA C 13 55.493 0.000 . 1 . . . . . 503 MET CA . 51476 1 271 . 1 . 1 63 63 MET CB C 13 32.962 0.000 . 1 . . . . . 503 MET CB . 51476 1 272 . 1 . 1 63 63 MET N N 15 120.491 0.016 . 1 . . . . . 503 MET N . 51476 1 273 . 1 . 1 64 64 GLY H H 1 8.002 0.003 . 1 . . . . . 504 GLY H . 51476 1 274 . 1 . 1 64 64 GLY C C 13 171.801 0.000 . 1 . . . . . 504 GLY C . 51476 1 275 . 1 . 1 64 64 GLY CA C 13 44.771 0.000 . 1 . . . . . 504 GLY CA . 51476 1 276 . 1 . 1 64 64 GLY N N 15 109.696 0.011 . 1 . . . . . 504 GLY N . 51476 1 277 . 1 . 1 65 65 PRO C C 13 176.715 0.000 . 1 . . . . . 505 PRO C . 51476 1 278 . 1 . 1 65 65 PRO CA C 13 63.427 0.000 . 1 . . . . . 505 PRO CA . 51476 1 279 . 1 . 1 65 65 PRO CB C 13 31.650 0.000 . 1 . . . . . 505 PRO CB . 51476 1 280 . 1 . 1 66 66 TRP H H 1 8.024 0.003 . 1 . . . . . 506 TRP H . 51476 1 281 . 1 . 1 66 66 TRP C C 13 176.354 0.000 . 1 . . . . . 506 TRP C . 51476 1 282 . 1 . 1 66 66 TRP CA C 13 57.806 0.000 . 1 . . . . . 506 TRP CA . 51476 1 283 . 1 . 1 66 66 TRP CB C 13 28.866 0.000 . 1 . . . . . 506 TRP CB . 51476 1 284 . 1 . 1 66 66 TRP N N 15 120.272 0.032 . 1 . . . . . 506 TRP N . 51476 1 285 . 1 . 1 67 67 MET H H 1 7.846 0.001 . 1 . . . . . 507 MET H . 51476 1 286 . 1 . 1 67 67 MET C C 13 175.723 0.000 . 1 . . . . . 507 MET C . 51476 1 287 . 1 . 1 67 67 MET CA C 13 55.439 0.000 . 1 . . . . . 507 MET CA . 51476 1 288 . 1 . 1 67 67 MET CB C 13 32.952 0.000 . 1 . . . . . 507 MET CB . 51476 1 289 . 1 . 1 67 67 MET N N 15 121.990 0.017 . 1 . . . . . 507 MET N . 51476 1 290 . 1 . 1 68 68 ASP H H 1 8.230 0.002 . 1 . . . . . 508 ASP H . 51476 1 291 . 1 . 1 68 68 ASP C C 13 176.383 0.000 . 1 . . . . . 508 ASP C . 51476 1 292 . 1 . 1 68 68 ASP CA C 13 54.846 0.043 . 1 . . . . . 508 ASP CA . 51476 1 293 . 1 . 1 68 68 ASP CB C 13 41.169 0.000 . 1 . . . . . 508 ASP CB . 51476 1 294 . 1 . 1 68 68 ASP N N 15 121.199 0.007 . 1 . . . . . 508 ASP N . 51476 1 295 . 1 . 1 69 69 SER H H 1 8.157 0.001 . 1 . . . . . 509 SER H . 51476 1 296 . 1 . 1 69 69 SER C C 13 174.187 0.000 . 1 . . . . . 509 SER C . 51476 1 297 . 1 . 1 69 69 SER CA C 13 58.584 0.000 . 1 . . . . . 509 SER CA . 51476 1 298 . 1 . 1 69 69 SER CB C 13 63.673 0.000 . 1 . . . . . 509 SER CB . 51476 1 299 . 1 . 1 69 69 SER N N 15 115.021 0.021 . 1 . . . . . 509 SER N . 51476 1 300 . 1 . 1 70 70 TYR H H 1 8.253 0.013 . 1 . . . . . 510 TYR H . 51476 1 301 . 1 . 1 70 70 TYR C C 13 175.786 0.000 . 1 . . . . . 510 TYR C . 51476 1 302 . 1 . 1 70 70 TYR CA C 13 58.447 0.000 . 1 . . . . . 510 TYR CA . 51476 1 303 . 1 . 1 70 70 TYR CB C 13 38.827 0.000 . 1 . . . . . 510 TYR CB . 51476 1 304 . 1 . 1 70 70 TYR N N 15 122.512 0.067 . 1 . . . . . 510 TYR N . 51476 1 305 . 1 . 1 71 71 SER H H 1 8.281 0.001 . 1 . . . . . 511 SER H . 51476 1 306 . 1 . 1 71 71 SER C C 13 174.158 0.000 . 1 . . . . . 511 SER C . 51476 1 307 . 1 . 1 71 71 SER CA C 13 58.122 0.000 . 1 . . . . . 511 SER CA . 51476 1 308 . 1 . 1 71 71 SER CB C 13 64.095 0.000 . 1 . . . . . 511 SER CB . 51476 1 309 . 1 . 1 71 71 SER N N 15 118.485 0.007 . 1 . . . . . 511 SER N . 51476 1 310 . 1 . 1 72 72 GLY H H 1 7.434 0.003 . 1 . . . . . 512 GLY H . 51476 1 311 . 1 . 1 72 72 GLY C C 13 171.902 0.000 . 1 . . . . . 512 GLY C . 51476 1 312 . 1 . 1 72 72 GLY CA C 13 44.827 0.000 . 1 . . . . . 512 GLY CA . 51476 1 313 . 1 . 1 72 72 GLY N N 15 110.076 0.011 . 1 . . . . . 512 GLY N . 51476 1 314 . 1 . 1 73 73 PRO C C 13 177.114 0.000 . 1 . . . . . 513 PRO C . 51476 1 315 . 1 . 1 73 73 PRO CA C 13 63.515 0.000 . 1 . . . . . 513 PRO CA . 51476 1 316 . 1 . 1 73 73 PRO CB C 13 31.888 0.000 . 1 . . . . . 513 PRO CB . 51476 1 317 . 1 . 1 74 74 TYR H H 1 8.393 0.005 . 1 . . . . . 514 TYR H . 51476 1 318 . 1 . 1 74 74 TYR C C 13 176.458 0.000 . 1 . . . . . 514 TYR C . 51476 1 319 . 1 . 1 74 74 TYR CA C 13 57.859 0.000 . 1 . . . . . 514 TYR CA . 51476 1 320 . 1 . 1 74 74 TYR CB C 13 38.447 0.000 . 1 . . . . . 514 TYR CB . 51476 1 321 . 1 . 1 74 74 TYR N N 15 119.630 0.009 . 1 . . . . . 514 TYR N . 51476 1 322 . 1 . 1 75 75 GLY H H 1 8.134 0.001 . 1 . . . . . 515 GLY H . 51476 1 323 . 1 . 1 75 75 GLY C C 13 173.764 0.000 . 1 . . . . . 515 GLY C . 51476 1 324 . 1 . 1 75 75 GLY CA C 13 45.543 0.000 . 1 . . . . . 515 GLY CA . 51476 1 325 . 1 . 1 75 75 GLY N N 15 109.881 0.006 . 1 . . . . . 515 GLY N . 51476 1 326 . 1 . 1 76 76 ASP H H 1 8.278 0.001 . 1 . . . . . 516 ASP H . 51476 1 327 . 1 . 1 76 76 ASP C C 13 176.608 0.000 . 1 . . . . . 516 ASP C . 51476 1 328 . 1 . 1 76 76 ASP CA C 13 54.329 0.011 . 1 . . . . . 516 ASP CA . 51476 1 329 . 1 . 1 76 76 ASP CB C 13 41.032 0.009 . 1 . . . . . 516 ASP CB . 51476 1 330 . 1 . 1 76 76 ASP N N 15 120.345 0.027 . 1 . . . . . 516 ASP N . 51476 1 331 . 1 . 1 77 77 MET H H 1 8.446 0.001 . 1 . . . . . 517 MET H . 51476 1 332 . 1 . 1 77 77 MET C C 13 176.482 0.000 . 1 . . . . . 517 MET C . 51476 1 333 . 1 . 1 77 77 MET CA C 13 55.818 0.000 . 1 . . . . . 517 MET CA . 51476 1 334 . 1 . 1 77 77 MET CB C 13 32.310 0.000 . 1 . . . . . 517 MET CB . 51476 1 335 . 1 . 1 77 77 MET N N 15 121.450 0.012 . 1 . . . . . 517 MET N . 51476 1 336 . 1 . 1 78 78 ARG H H 1 8.377 0.001 . 1 . . . . . 518 ARG H . 51476 1 337 . 1 . 1 78 78 ARG C C 13 176.490 0.000 . 1 . . . . . 518 ARG C . 51476 1 338 . 1 . 1 78 78 ARG CA C 13 56.589 0.000 . 1 . . . . . 518 ARG CA . 51476 1 339 . 1 . 1 78 78 ARG CB C 13 30.412 0.000 . 1 . . . . . 518 ARG CB . 51476 1 340 . 1 . 1 78 78 ARG N N 15 121.623 0.026 . 1 . . . . . 518 ARG N . 51476 1 341 . 1 . 1 79 79 LEU H H 1 8.295 0.001 . 1 . . . . . 519 LEU H . 51476 1 342 . 1 . 1 79 79 LEU C C 13 177.695 0.000 . 1 . . . . . 519 LEU C . 51476 1 343 . 1 . 1 79 79 LEU CA C 13 55.360 0.000 . 1 . . . . . 519 LEU CA . 51476 1 344 . 1 . 1 79 79 LEU CB C 13 42.296 0.000 . 1 . . . . . 519 LEU CB . 51476 1 345 . 1 . 1 79 79 LEU N N 15 122.607 0.016 . 1 . . . . . 519 LEU N . 51476 1 346 . 1 . 1 80 80 GLU H H 1 8.561 0.001 . 1 . . . . . 520 GLU H . 51476 1 347 . 1 . 1 80 80 GLU C C 13 176.801 0.000 . 1 . . . . . 520 GLU C . 51476 1 348 . 1 . 1 80 80 GLU CA C 13 56.956 0.000 . 1 . . . . . 520 GLU CA . 51476 1 349 . 1 . 1 80 80 GLU CB C 13 30.103 0.000 . 1 . . . . . 520 GLU CB . 51476 1 350 . 1 . 1 80 80 GLU N N 15 121.643 0.015 . 1 . . . . . 520 GLU N . 51476 1 351 . 1 . 1 81 81 THR H H 1 8.151 0.001 . 1 . . . . . 521 THR H . 51476 1 352 . 1 . 1 81 81 THR C C 13 174.485 0.000 . 1 . . . . . 521 THR C . 51476 1 353 . 1 . 1 81 81 THR CA C 13 62.095 0.000 . 1 . . . . . 521 THR CA . 51476 1 354 . 1 . 1 81 81 THR CB C 13 69.922 0.000 . 1 . . . . . 521 THR CB . 51476 1 355 . 1 . 1 81 81 THR N N 15 114.669 0.025 . 1 . . . . . 521 THR N . 51476 1 356 . 1 . 1 82 82 ALA H H 1 8.358 0.001 . 1 . . . . . 522 ALA H . 51476 1 357 . 1 . 1 82 82 ALA C C 13 177.859 0.000 . 1 . . . . . 522 ALA C . 51476 1 358 . 1 . 1 82 82 ALA CA C 13 52.859 0.000 . 1 . . . . . 522 ALA CA . 51476 1 359 . 1 . 1 82 82 ALA CB C 13 19.106 0.000 . 1 . . . . . 522 ALA CB . 51476 1 360 . 1 . 1 82 82 ALA N N 15 126.366 0.014 . 1 . . . . . 522 ALA N . 51476 1 361 . 1 . 1 83 83 ARG H H 1 8.326 0.004 . 1 . . . . . 523 ARG H . 51476 1 362 . 1 . 1 83 83 ARG C C 13 176.122 0.000 . 1 . . . . . 523 ARG C . 51476 1 363 . 1 . 1 83 83 ARG CA C 13 56.242 0.000 . 1 . . . . . 523 ARG CA . 51476 1 364 . 1 . 1 83 83 ARG CB C 13 30.825 0.000 . 1 . . . . . 523 ARG CB . 51476 1 365 . 1 . 1 83 83 ARG N N 15 120.190 0.036 . 1 . . . . . 523 ARG N . 51476 1 366 . 1 . 1 84 84 ASP H H 1 8.324 0.005 . 1 . . . . . 524 ASP H . 51476 1 367 . 1 . 1 84 84 ASP C C 13 175.790 0.000 . 1 . . . . . 524 ASP C . 51476 1 368 . 1 . 1 84 84 ASP CA C 13 54.419 0.025 . 1 . . . . . 524 ASP CA . 51476 1 369 . 1 . 1 84 84 ASP CB C 13 40.947 0.000 . 1 . . . . . 524 ASP CB . 51476 1 370 . 1 . 1 84 84 ASP N N 15 120.312 0.024 . 1 . . . . . 524 ASP N . 51476 1 371 . 1 . 1 85 85 HIS H H 1 8.223 0.003 . 1 . . . . . 525 HIS H . 51476 1 372 . 1 . 1 85 85 HIS C C 13 174.755 0.000 . 1 . . . . . 525 HIS C . 51476 1 373 . 1 . 1 85 85 HIS CA C 13 56.014 0.000 . 1 . . . . . 525 HIS CA . 51476 1 374 . 1 . 1 85 85 HIS CB C 13 30.511 0.000 . 1 . . . . . 525 HIS CB . 51476 1 375 . 1 . 1 85 85 HIS N N 15 119.393 0.016 . 1 . . . . . 525 HIS N . 51476 1 376 . 1 . 1 86 86 VAL H H 1 8.153 0.000 . 1 . . . . . 526 VAL H . 51476 1 377 . 1 . 1 86 86 VAL C C 13 175.841 0.000 . 1 . . . . . 526 VAL C . 51476 1 378 . 1 . 1 86 86 VAL CA C 13 62.291 0.000 . 1 . . . . . 526 VAL CA . 51476 1 379 . 1 . 1 86 86 VAL CB C 13 32.622 0.000 . 1 . . . . . 526 VAL CB . 51476 1 380 . 1 . 1 86 86 VAL N N 15 122.113 0.007 . 1 . . . . . 526 VAL N . 51476 1 381 . 1 . 1 87 87 LEU H H 1 8.461 0.000 . 1 . . . . . 527 LEU H . 51476 1 382 . 1 . 1 87 87 LEU C C 13 175.029 0.000 . 1 . . . . . 527 LEU C . 51476 1 383 . 1 . 1 87 87 LEU CA C 13 52.906 0.000 . 1 . . . . . 527 LEU CA . 51476 1 384 . 1 . 1 87 87 LEU CB C 13 41.577 0.000 . 1 . . . . . 527 LEU CB . 51476 1 385 . 1 . 1 87 87 LEU N N 15 127.861 0.015 . 1 . . . . . 527 LEU N . 51476 1 386 . 1 . 1 88 88 PRO C C 13 177.122 0.000 . 1 . . . . . 528 PRO C . 51476 1 387 . 1 . 1 88 88 PRO CA C 13 63.070 0.000 . 1 . . . . . 528 PRO CA . 51476 1 388 . 1 . 1 88 88 PRO CB C 13 32.050 0.000 . 1 . . . . . 528 PRO CB . 51476 1 389 . 1 . 1 89 89 ILE H H 1 8.323 0.001 . 1 . . . . . 529 ILE H . 51476 1 390 . 1 . 1 89 89 ILE C C 13 175.856 0.000 . 1 . . . . . 529 ILE C . 51476 1 391 . 1 . 1 89 89 ILE CA C 13 61.846 0.000 . 1 . . . . . 529 ILE CA . 51476 1 392 . 1 . 1 89 89 ILE CB C 13 38.780 0.000 . 1 . . . . . 529 ILE CB . 51476 1 393 . 1 . 1 89 89 ILE N N 15 120.707 0.026 . 1 . . . . . 529 ILE N . 51476 1 394 . 1 . 1 90 90 ASP H H 1 8.323 0.001 . 1 . . . . . 530 ASP H . 51476 1 395 . 1 . 1 90 90 ASP C C 13 175.773 0.000 . 1 . . . . . 530 ASP C . 51476 1 396 . 1 . 1 90 90 ASP CA C 13 53.973 0.017 . 1 . . . . . 530 ASP CA . 51476 1 397 . 1 . 1 90 90 ASP CB C 13 40.843 0.000 . 1 . . . . . 530 ASP CB . 51476 1 398 . 1 . 1 90 90 ASP N N 15 122.112 0.010 . 1 . . . . . 530 ASP N . 51476 1 399 . 1 . 1 91 91 TYR H H 1 7.962 0.001 . 1 . . . . . 531 TYR H . 51476 1 400 . 1 . 1 91 91 TYR C C 13 175.137 0.000 . 1 . . . . . 531 TYR C . 51476 1 401 . 1 . 1 91 91 TYR CA C 13 58.770 0.000 . 1 . . . . . 531 TYR CA . 51476 1 402 . 1 . 1 91 91 TYR CB C 13 39.048 0.000 . 1 . . . . . 531 TYR CB . 51476 1 403 . 1 . 1 91 91 TYR N N 15 120.699 0.018 . 1 . . . . . 531 TYR N . 51476 1 404 . 1 . 1 92 92 TYR H H 1 8.000 0.002 . 1 . . . . . 532 TYR H . 51476 1 405 . 1 . 1 92 92 TYR C C 13 174.297 0.000 . 1 . . . . . 532 TYR C . 51476 1 406 . 1 . 1 92 92 TYR CA C 13 57.906 0.000 . 1 . . . . . 532 TYR CA . 51476 1 407 . 1 . 1 92 92 TYR CB C 13 39.058 0.000 . 1 . . . . . 532 TYR CB . 51476 1 408 . 1 . 1 92 92 TYR N N 15 121.356 0.036 . 1 . . . . . 532 TYR N . 51476 1 409 . 1 . 1 93 93 PHE H H 1 7.956 0.001 . 1 . . . . . 533 PHE H . 51476 1 410 . 1 . 1 93 93 PHE C C 13 172.485 0.000 . 1 . . . . . 533 PHE C . 51476 1 411 . 1 . 1 93 93 PHE CA C 13 55.031 0.000 . 1 . . . . . 533 PHE CA . 51476 1 412 . 1 . 1 93 93 PHE CB C 13 39.285 0.000 . 1 . . . . . 533 PHE CB . 51476 1 413 . 1 . 1 93 93 PHE N N 15 124.111 0.016 . 1 . . . . . 533 PHE N . 51476 1 414 . 1 . 1 95 95 PRO C C 13 176.956 0.000 . 1 . . . . . 535 PRO C . 51476 1 415 . 1 . 1 95 95 PRO CA C 13 62.872 0.000 . 1 . . . . . 535 PRO CA . 51476 1 416 . 1 . 1 95 95 PRO CB C 13 32.022 0.000 . 1 . . . . . 535 PRO CB . 51476 1 417 . 1 . 1 96 96 GLN H H 1 8.634 0.000 . 1 . . . . . 536 GLN H . 51476 1 418 . 1 . 1 96 96 GLN C C 13 175.915 0.000 . 1 . . . . . 536 GLN C . 51476 1 419 . 1 . 1 96 96 GLN CA C 13 55.594 0.023 . 1 . . . . . 536 GLN CA . 51476 1 420 . 1 . 1 96 96 GLN CB C 13 29.682 0.019 . 1 . . . . . 536 GLN CB . 51476 1 421 . 1 . 1 96 96 GLN N N 15 121.212 0.012 . 1 . . . . . 536 GLN N . 51476 1 422 . 1 . 1 97 97 LYS H H 1 8.599 0.001 . 1 . . . . . 537 LYS H . 51476 1 423 . 1 . 1 97 97 LYS C C 13 175.952 0.000 . 1 . . . . . 537 LYS C . 51476 1 424 . 1 . 1 97 97 LYS CA C 13 56.481 0.030 . 1 . . . . . 537 LYS CA . 51476 1 425 . 1 . 1 97 97 LYS CB C 13 33.107 0.000 . 1 . . . . . 537 LYS CB . 51476 1 426 . 1 . 1 97 97 LYS N N 15 124.289 0.011 . 1 . . . . . 537 LYS N . 51476 1 427 . 1 . 1 98 98 THR H H 1 8.006 0.000 . 1 . . . . . 538 THR H . 51476 1 428 . 1 . 1 98 98 THR C C 13 179.311 0.000 . 1 . . . . . 538 THR C . 51476 1 429 . 1 . 1 98 98 THR CA C 13 63.361 0.000 . 1 . . . . . 538 THR CA . 51476 1 430 . 1 . 1 98 98 THR CB C 13 70.751 0.000 . 1 . . . . . 538 THR CB . 51476 1 431 . 1 . 1 98 98 THR N N 15 121.678 0.004 . 1 . . . . . 538 THR N . 51476 1 stop_ save_