data_51417 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51417 _Entry.Title ; Bromodomain Interactions with Acetylated Histone 4 Peptides in the Tandem Domain BRD4 -- Effects on Domain Dynamics and Internal Flexibility ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-04-26 _Entry.Accession_date 2022-04-26 _Entry.Last_release_date 2022-04-26 _Entry.Original_release_date 2022-04-26 _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 Sven Wernersson . . . . 51417 2 Bobby Romel . . . . 51417 3 Liz Flavell . . . . 51417 4 Alexander Milbradt . G. . . 51417 5 Geoff Holdgate . A. . . 51417 6 Kevin Embrey . J. . . 51417 7 Mikael Akke . . . . 51417 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51417 heteronucl_NOEs 2 51417 heteronucl_T1_relaxation 2 51417 heteronucl_T2_relaxation 2 51417 order_parameters 1 51417 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 104 51417 '1H chemical shifts' 104 51417 'T1 relaxation values' 180 51417 'T2 relaxation values' 180 51417 'dipole-CSA cross correlation relaxation values' 87 51417 'heteronuclear NOE values' 180 51417 'order parameters' 90 51417 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 . . 2022-11-16 2022-04-26 update BMRB 'update entry citation' 51417 1 . . 2022-10-11 2022-04-26 original author 'original release' 51417 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51413 'H4Kac bound Bromodomain 1 (BD1), linker, Bromodomain 2 (BD2) of BRD4' 51417 BMRB 51414 'H4Kac bound Bromodomain 2 (BD2) of BRD4' 51417 BMRB 51415 'H4Kac bound Bromodomain 1 (BD1) of BRD4' 51417 BMRB 51416 'apo Bromodomain 1 (BD1) of BRD4' 51417 BMRB 51418 'apo Bromodomain 1 (BD1), linker, Bromodomain 2 (BD2) of BRD4' 51417 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51417 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36215732 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Bromodomain Interactions with Acetylated Histone 4 Peptides in the BRD4 Tandem Domain: Effects on Domain Dynamics and Internal Flexibility ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 61 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 2303 _Citation.Page_last 2318 _Citation.Year 2022 _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 Sven Wernersson S. . . . 51417 1 2 Romel Bobby R. . . . 51417 1 3 Liz Flavell L. . . . 51417 1 4 Alexander Milbradt A. G. . . 51417 1 5 Geoffrey Holdgate G. A. . . 51417 1 6 Kevin Embrey K. J. . . 51417 1 7 Mikael Akke M. . . . 51417 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51417 _Assembly.ID 1 _Assembly.Name 'apo Bromodomain 2 (BD2) of BRD4' _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 yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 13920 _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 BD2 1 $entity_1 . . yes native yes no . . . 51417 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51417 _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 ; HPAPEKSSKVSEQLKCCSGI LKEMFAKKHAAYAWPFYKPV DVEALGLHDYCDIIKHPMDM STIKSKLEAREYRDAQEFGA DVRLMFSNCYKYNPPDHEVV AMARKLQDVFEMRFAKMPDE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 120 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _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 1 341 HIS . 51417 1 2 342 PRO . 51417 1 3 343 ALA . 51417 1 4 344 PRO . 51417 1 5 345 GLU . 51417 1 6 346 LYS . 51417 1 7 347 SER . 51417 1 8 348 SER . 51417 1 9 349 LYS . 51417 1 10 350 VAL . 51417 1 11 351 SER . 51417 1 12 352 GLU . 51417 1 13 353 GLN . 51417 1 14 354 LEU . 51417 1 15 355 LYS . 51417 1 16 356 CYS . 51417 1 17 357 CYS . 51417 1 18 358 SER . 51417 1 19 359 GLY . 51417 1 20 360 ILE . 51417 1 21 361 LEU . 51417 1 22 362 LYS . 51417 1 23 363 GLU . 51417 1 24 364 MET . 51417 1 25 365 PHE . 51417 1 26 366 ALA . 51417 1 27 367 LYS . 51417 1 28 368 LYS . 51417 1 29 369 HIS . 51417 1 30 370 ALA . 51417 1 31 371 ALA . 51417 1 32 372 TYR . 51417 1 33 373 ALA . 51417 1 34 374 TRP . 51417 1 35 375 PRO . 51417 1 36 376 PHE . 51417 1 37 377 TYR . 51417 1 38 378 LYS . 51417 1 39 379 PRO . 51417 1 40 380 VAL . 51417 1 41 381 ASP . 51417 1 42 382 VAL . 51417 1 43 383 GLU . 51417 1 44 384 ALA . 51417 1 45 385 LEU . 51417 1 46 386 GLY . 51417 1 47 387 LEU . 51417 1 48 388 HIS . 51417 1 49 389 ASP . 51417 1 50 390 TYR . 51417 1 51 391 CYS . 51417 1 52 392 ASP . 51417 1 53 393 ILE . 51417 1 54 394 ILE . 51417 1 55 395 LYS . 51417 1 56 396 HIS . 51417 1 57 397 PRO . 51417 1 58 398 MET . 51417 1 59 399 ASP . 51417 1 60 400 MET . 51417 1 61 401 SER . 51417 1 62 402 THR . 51417 1 63 403 ILE . 51417 1 64 404 LYS . 51417 1 65 405 SER . 51417 1 66 406 LYS . 51417 1 67 407 LEU . 51417 1 68 408 GLU . 51417 1 69 409 ALA . 51417 1 70 410 ARG . 51417 1 71 411 GLU . 51417 1 72 412 TYR . 51417 1 73 413 ARG . 51417 1 74 414 ASP . 51417 1 75 415 ALA . 51417 1 76 416 GLN . 51417 1 77 417 GLU . 51417 1 78 418 PHE . 51417 1 79 419 GLY . 51417 1 80 420 ALA . 51417 1 81 421 ASP . 51417 1 82 422 VAL . 51417 1 83 423 ARG . 51417 1 84 424 LEU . 51417 1 85 425 MET . 51417 1 86 426 PHE . 51417 1 87 427 SER . 51417 1 88 428 ASN . 51417 1 89 429 CYS . 51417 1 90 430 TYR . 51417 1 91 431 LYS . 51417 1 92 432 TYR . 51417 1 93 433 ASN . 51417 1 94 434 PRO . 51417 1 95 435 PRO . 51417 1 96 436 ASP . 51417 1 97 437 HIS . 51417 1 98 438 GLU . 51417 1 99 439 VAL . 51417 1 100 440 VAL . 51417 1 101 441 ALA . 51417 1 102 442 MET . 51417 1 103 443 ALA . 51417 1 104 444 ARG . 51417 1 105 445 LYS . 51417 1 106 446 LEU . 51417 1 107 447 GLN . 51417 1 108 448 ASP . 51417 1 109 449 VAL . 51417 1 110 450 PHE . 51417 1 111 451 GLU . 51417 1 112 452 MET . 51417 1 113 453 ARG . 51417 1 114 454 PHE . 51417 1 115 455 ALA . 51417 1 116 456 LYS . 51417 1 117 457 MET . 51417 1 118 458 PRO . 51417 1 119 459 ASP . 51417 1 120 460 GLU . 51417 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 . HIS 1 1 51417 1 . PRO 2 2 51417 1 . ALA 3 3 51417 1 . PRO 4 4 51417 1 . GLU 5 5 51417 1 . LYS 6 6 51417 1 . SER 7 7 51417 1 . SER 8 8 51417 1 . LYS 9 9 51417 1 . VAL 10 10 51417 1 . SER 11 11 51417 1 . GLU 12 12 51417 1 . GLN 13 13 51417 1 . LEU 14 14 51417 1 . LYS 15 15 51417 1 . CYS 16 16 51417 1 . CYS 17 17 51417 1 . SER 18 18 51417 1 . GLY 19 19 51417 1 . ILE 20 20 51417 1 . LEU 21 21 51417 1 . LYS 22 22 51417 1 . GLU 23 23 51417 1 . MET 24 24 51417 1 . PHE 25 25 51417 1 . ALA 26 26 51417 1 . LYS 27 27 51417 1 . LYS 28 28 51417 1 . HIS 29 29 51417 1 . ALA 30 30 51417 1 . ALA 31 31 51417 1 . TYR 32 32 51417 1 . ALA 33 33 51417 1 . TRP 34 34 51417 1 . PRO 35 35 51417 1 . PHE 36 36 51417 1 . TYR 37 37 51417 1 . LYS 38 38 51417 1 . PRO 39 39 51417 1 . VAL 40 40 51417 1 . ASP 41 41 51417 1 . VAL 42 42 51417 1 . GLU 43 43 51417 1 . ALA 44 44 51417 1 . LEU 45 45 51417 1 . GLY 46 46 51417 1 . LEU 47 47 51417 1 . HIS 48 48 51417 1 . ASP 49 49 51417 1 . TYR 50 50 51417 1 . CYS 51 51 51417 1 . ASP 52 52 51417 1 . ILE 53 53 51417 1 . ILE 54 54 51417 1 . LYS 55 55 51417 1 . HIS 56 56 51417 1 . PRO 57 57 51417 1 . MET 58 58 51417 1 . ASP 59 59 51417 1 . MET 60 60 51417 1 . SER 61 61 51417 1 . THR 62 62 51417 1 . ILE 63 63 51417 1 . LYS 64 64 51417 1 . SER 65 65 51417 1 . LYS 66 66 51417 1 . LEU 67 67 51417 1 . GLU 68 68 51417 1 . ALA 69 69 51417 1 . ARG 70 70 51417 1 . GLU 71 71 51417 1 . TYR 72 72 51417 1 . ARG 73 73 51417 1 . ASP 74 74 51417 1 . ALA 75 75 51417 1 . GLN 76 76 51417 1 . GLU 77 77 51417 1 . PHE 78 78 51417 1 . GLY 79 79 51417 1 . ALA 80 80 51417 1 . ASP 81 81 51417 1 . VAL 82 82 51417 1 . ARG 83 83 51417 1 . LEU 84 84 51417 1 . MET 85 85 51417 1 . PHE 86 86 51417 1 . SER 87 87 51417 1 . ASN 88 88 51417 1 . CYS 89 89 51417 1 . TYR 90 90 51417 1 . LYS 91 91 51417 1 . TYR 92 92 51417 1 . ASN 93 93 51417 1 . PRO 94 94 51417 1 . PRO 95 95 51417 1 . ASP 96 96 51417 1 . HIS 97 97 51417 1 . GLU 98 98 51417 1 . VAL 99 99 51417 1 . VAL 100 100 51417 1 . ALA 101 101 51417 1 . MET 102 102 51417 1 . ALA 103 103 51417 1 . ARG 104 104 51417 1 . LYS 105 105 51417 1 . LEU 106 106 51417 1 . GLN 107 107 51417 1 . ASP 108 108 51417 1 . VAL 109 109 51417 1 . PHE 110 110 51417 1 . GLU 111 111 51417 1 . MET 112 112 51417 1 . ARG 113 113 51417 1 . PHE 114 114 51417 1 . ALA 115 115 51417 1 . LYS 116 116 51417 1 . MET 117 117 51417 1 . PRO 118 118 51417 1 . ASP 119 119 51417 1 . GLU 120 120 51417 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 51417 _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 . . . . . . . . . . . . . 51417 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 51417 _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 . . pET28 . . . 51417 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51417 _Sample.ID 1 _Sample.Name 1 _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 'apo Bromodomain 1 (BD1) of BRD4' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.135 . . mM . . . . 51417 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51417 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51417 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51417 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 51417 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Near physiological' _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' 0.180 . M 51417 1 pH 6.8 . pH 51417 1 pressure 1 . atm 51417 1 temperature 303 . K 51417 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51417 _Software.ID 1 _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' . 51417 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51417 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51417 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51417 _Software.ID 3 _Software.Type . _Software.Name Relax _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51417 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 51417 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51417 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51417 _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 '3D CBCANH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51417 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51417 1 3 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51417 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51417 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51417 1 6 'T1/R1 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51417 1 7 'T1/R1 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51417 1 8 'T2/R2 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51417 1 9 'T2/R2 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51417 1 10 '1H-15N heteronoe' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51417 1 11 '1H-15N heteronoe' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51417 1 12 'transverse cross-correlated dipole/CSA relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51417 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 51417 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference_set _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 . . . . . 51417 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 51417 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 51417 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'BD2 chemical shifts' _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 '3D CBCANH' . . . 51417 1 2 '3D CBCA(CO)NH' . . . 51417 1 3 '3D HN(CO)CA' . . . 51417 1 4 '3D HNCA' . . . 51417 1 5 '3D HNCO' . . . 51417 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 1 $software_1 . . 51417 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 3 3 ALA H H 1 8.497 . . 1 . . . . . 343 ALA H . 51417 1 2 . 1 . 1 3 3 ALA N N 15 126.3628 . . 1 . . . . . 343 ALA N . 51417 1 3 . 1 . 1 5 5 GLU H H 1 8.5873 . . 1 . . . . . 345 GLU H . 51417 1 4 . 1 . 1 5 5 GLU N N 15 121.5748 . . 1 . . . . . 345 GLU N . 51417 1 5 . 1 . 1 6 6 LYS H H 1 8.3946 . . 1 . . . . . 346 LYS H . 51417 1 6 . 1 . 1 6 6 LYS N N 15 122.9159 . . 1 . . . . . 346 LYS N . 51417 1 7 . 1 . 1 7 7 SER H H 1 8.3523 . . 1 . . . . . 347 SER H . 51417 1 8 . 1 . 1 7 7 SER N N 15 117.2011 . . 1 . . . . . 347 SER N . 51417 1 9 . 1 . 1 10 10 VAL H H 1 8.0526 . . 1 . . . . . 350 VAL H . 51417 1 10 . 1 . 1 10 10 VAL N N 15 120.5076 . . 1 . . . . . 350 VAL N . 51417 1 11 . 1 . 1 11 11 SER H H 1 8.1366 . . 1 . . . . . 351 SER H . 51417 1 12 . 1 . 1 11 11 SER N N 15 117.8075 . . 1 . . . . . 351 SER N . 51417 1 13 . 1 . 1 12 12 GLU H H 1 8.6932 . . 1 . . . . . 352 GLU H . 51417 1 14 . 1 . 1 12 12 GLU N N 15 123.4115 . . 1 . . . . . 352 GLU N . 51417 1 15 . 1 . 1 13 13 GLN H H 1 8.6913 . . 1 . . . . . 353 GLN H . 51417 1 16 . 1 . 1 13 13 GLN N N 15 120.2956 . . 1 . . . . . 353 GLN N . 51417 1 17 . 1 . 1 14 14 LEU H H 1 8.4277 . . 1 . . . . . 354 LEU H . 51417 1 18 . 1 . 1 14 14 LEU N N 15 121.649 . . 1 . . . . . 354 LEU N . 51417 1 19 . 1 . 1 15 15 LYS H H 1 8.0815 . . 1 . . . . . 355 LYS H . 51417 1 20 . 1 . 1 15 15 LYS N N 15 123.5722 . . 1 . . . . . 355 LYS N . 51417 1 21 . 1 . 1 16 16 CYS H H 1 8.0145 . . 1 . . . . . 356 CYS H . 51417 1 22 . 1 . 1 16 16 CYS N N 15 121.4583 . . 1 . . . . . 356 CYS N . 51417 1 23 . 1 . 1 17 17 CYS H H 1 8.1231 . . 1 . . . . . 357 CYS H . 51417 1 24 . 1 . 1 17 17 CYS N N 15 119.4751 . . 1 . . . . . 357 CYS N . 51417 1 25 . 1 . 1 18 18 SER H H 1 7.827 . . 1 . . . . . 358 SER H . 51417 1 26 . 1 . 1 18 18 SER N N 15 114.7483 . . 1 . . . . . 358 SER N . 51417 1 27 . 1 . 1 19 19 GLY H H 1 7.8115 . . 1 . . . . . 359 GLY H . 51417 1 28 . 1 . 1 19 19 GLY N N 15 109.2463 . . 1 . . . . . 359 GLY N . 51417 1 29 . 1 . 1 20 20 ILE H H 1 8.2598 . . 1 . . . . . 360 ILE H . 51417 1 30 . 1 . 1 20 20 ILE N N 15 125.3365 . . 1 . . . . . 360 ILE N . 51417 1 31 . 1 . 1 21 21 LEU H H 1 8.3008 . . 1 . . . . . 361 LEU H . 51417 1 32 . 1 . 1 21 21 LEU N N 15 121.4188 . . 1 . . . . . 361 LEU N . 51417 1 33 . 1 . 1 22 22 LYS H H 1 8.3132 . . 1 . . . . . 362 LYS H . 51417 1 34 . 1 . 1 22 22 LYS N N 15 118.0762 . . 1 . . . . . 362 LYS N . 51417 1 35 . 1 . 1 23 23 GLU H H 1 7.9 . . 1 . . . . . 363 GLU H . 51417 1 36 . 1 . 1 23 23 GLU N N 15 120.6404 . . 1 . . . . . 363 GLU N . 51417 1 37 . 1 . 1 24 24 MET H H 1 8.2824 . . 1 . . . . . 364 MET H . 51417 1 38 . 1 . 1 24 24 MET N N 15 118.4804 . . 1 . . . . . 364 MET N . 51417 1 39 . 1 . 1 25 25 PHE H H 1 7.8082 . . 1 . . . . . 365 PHE H . 51417 1 40 . 1 . 1 25 25 PHE N N 15 117.252 . . 1 . . . . . 365 PHE N . 51417 1 41 . 1 . 1 26 26 ALA H H 1 8.046 . . 1 . . . . . 366 ALA H . 51417 1 42 . 1 . 1 26 26 ALA N N 15 124.2022 . . 1 . . . . . 366 ALA N . 51417 1 43 . 1 . 1 29 29 HIS H H 1 7.0415 . . 1 . . . . . 369 HIS H . 51417 1 44 . 1 . 1 29 29 HIS N N 15 116.1214 . . 1 . . . . . 369 HIS N . 51417 1 45 . 1 . 1 30 30 ALA H H 1 7.6327 . . 1 . . . . . 370 ALA H . 51417 1 46 . 1 . 1 30 30 ALA N N 15 122.6708 . . 1 . . . . . 370 ALA N . 51417 1 47 . 1 . 1 31 31 ALA H H 1 8.4936 . . 1 . . . . . 371 ALA H . 51417 1 48 . 1 . 1 31 31 ALA N N 15 117.3195 . . 1 . . . . . 371 ALA N . 51417 1 49 . 1 . 1 32 32 TYR H H 1 7.0121 . . 1 . . . . . 372 TYR H . 51417 1 50 . 1 . 1 32 32 TYR N N 15 111.0819 . . 1 . . . . . 372 TYR N . 51417 1 51 . 1 . 1 33 33 ALA H H 1 7.9253 . . 1 . . . . . 373 ALA H . 51417 1 52 . 1 . 1 33 33 ALA N N 15 119.9031 . . 1 . . . . . 373 ALA N . 51417 1 53 . 1 . 1 34 34 TRP H H 1 6.8471 . . 1 . . . . . 374 TRP H . 51417 1 54 . 1 . 1 34 34 TRP N N 15 115.0873 . . 1 . . . . . 374 TRP N . 51417 1 55 . 1 . 1 36 36 PHE H H 1 7.6321 . . 1 . . . . . 376 PHE H . 51417 1 56 . 1 . 1 36 36 PHE N N 15 114.0938 . . 1 . . . . . 376 PHE N . 51417 1 57 . 1 . 1 37 37 TYR H H 1 7.2965 . . 1 . . . . . 377 TYR H . 51417 1 58 . 1 . 1 37 37 TYR N N 15 118.0478 . . 1 . . . . . 377 TYR N . 51417 1 59 . 1 . 1 38 38 LYS H H 1 7.808 . . 1 . . . . . 378 LYS H . 51417 1 60 . 1 . 1 38 38 LYS N N 15 115.7693 . . 1 . . . . . 378 LYS N . 51417 1 61 . 1 . 1 40 40 VAL H H 1 8.3884 . . 1 . . . . . 380 VAL H . 51417 1 62 . 1 . 1 40 40 VAL N N 15 125.338 . . 1 . . . . . 380 VAL N . 51417 1 63 . 1 . 1 41 41 ASP H H 1 8.3811 . . 1 . . . . . 381 ASP H . 51417 1 64 . 1 . 1 41 41 ASP N N 15 129.0307 . . 1 . . . . . 381 ASP N . 51417 1 65 . 1 . 1 42 42 VAL H H 1 7.6395 . . 1 . . . . . 382 VAL H . 51417 1 66 . 1 . 1 42 42 VAL N N 15 120.0198 . . 1 . . . . . 382 VAL N . 51417 1 67 . 1 . 1 43 43 GLU H H 1 8.2076 . . 1 . . . . . 383 GLU H . 51417 1 68 . 1 . 1 43 43 GLU N N 15 119.8477 . . 1 . . . . . 383 GLU N . 51417 1 69 . 1 . 1 44 44 ALA H H 1 7.7491 . . 1 . . . . . 384 ALA H . 51417 1 70 . 1 . 1 44 44 ALA N N 15 123.5037 . . 1 . . . . . 384 ALA N . 51417 1 71 . 1 . 1 45 45 LEU H H 1 7.8314 . . 1 . . . . . 385 LEU H . 51417 1 72 . 1 . 1 45 45 LEU N N 15 116.4684 . . 1 . . . . . 385 LEU N . 51417 1 73 . 1 . 1 46 46 GLY H H 1 7.8598 . . 1 . . . . . 386 GLY H . 51417 1 74 . 1 . 1 46 46 GLY N N 15 110.0554 . . 1 . . . . . 386 GLY N . 51417 1 75 . 1 . 1 47 47 LEU H H 1 7.7997 . . 1 . . . . . 387 LEU H . 51417 1 76 . 1 . 1 47 47 LEU N N 15 120.1745 . . 1 . . . . . 387 LEU N . 51417 1 77 . 1 . 1 48 48 HIS H H 1 8.0128 . . 1 . . . . . 388 HIS H . 51417 1 78 . 1 . 1 48 48 HIS N N 15 120.4345 . . 1 . . . . . 388 HIS N . 51417 1 79 . 1 . 1 49 49 ASP H H 1 8.4937 . . 1 . . . . . 389 ASP H . 51417 1 80 . 1 . 1 49 49 ASP N N 15 117.3093 . . 1 . . . . . 389 ASP N . 51417 1 81 . 1 . 1 50 50 TYR H H 1 7.7165 . . 1 . . . . . 390 TYR H . 51417 1 82 . 1 . 1 50 50 TYR N N 15 123.7408 . . 1 . . . . . 390 TYR N . 51417 1 83 . 1 . 1 51 51 CYS H H 1 8.4133 . . 1 . . . . . 391 CYS H . 51417 1 84 . 1 . 1 51 51 CYS N N 15 113.4856 . . 1 . . . . . 391 CYS N . 51417 1 85 . 1 . 1 52 52 ASP H H 1 7.4402 . . 1 . . . . . 392 ASP H . 51417 1 86 . 1 . 1 52 52 ASP N N 15 119.025 . . 1 . . . . . 392 ASP N . 51417 1 87 . 1 . 1 53 53 ILE H H 1 7.182 . . 1 . . . . . 393 ILE H . 51417 1 88 . 1 . 1 53 53 ILE N N 15 119.1984 . . 1 . . . . . 393 ILE N . 51417 1 89 . 1 . 1 54 54 ILE H H 1 8.4503 . . 1 . . . . . 394 ILE H . 51417 1 90 . 1 . 1 54 54 ILE N N 15 122.6931 . . 1 . . . . . 394 ILE N . 51417 1 91 . 1 . 1 55 55 LYS H H 1 7.6883 . . 1 . . . . . 395 LYS H . 51417 1 92 . 1 . 1 55 55 LYS N N 15 123.509 . . 1 . . . . . 395 LYS N . 51417 1 93 . 1 . 1 56 56 HIS H H 1 8.2371 . . 1 . . . . . 396 HIS H . 51417 1 94 . 1 . 1 56 56 HIS N N 15 116.9255 . . 1 . . . . . 396 HIS N . 51417 1 95 . 1 . 1 58 58 MET H H 1 8.2318 . . 1 . . . . . 398 MET H . 51417 1 96 . 1 . 1 58 58 MET N N 15 119.4178 . . 1 . . . . . 398 MET N . 51417 1 97 . 1 . 1 59 59 ASP H H 1 7.2016 . . 1 . . . . . 399 ASP H . 51417 1 98 . 1 . 1 59 59 ASP N N 15 119.9592 . . 1 . . . . . 399 ASP N . 51417 1 99 . 1 . 1 60 60 MET H H 1 8.9638 . . 1 . . . . . 400 MET H . 51417 1 100 . 1 . 1 60 60 MET N N 15 118.0774 . . 1 . . . . . 400 MET N . 51417 1 101 . 1 . 1 61 61 SER H H 1 8.8036 . . 1 . . . . . 401 SER H . 51417 1 102 . 1 . 1 61 61 SER N N 15 119.795 . . 1 . . . . . 401 SER N . 51417 1 103 . 1 . 1 62 62 THR H H 1 8.4153 . . 1 . . . . . 402 THR H . 51417 1 104 . 1 . 1 62 62 THR N N 15 126.6206 . . 1 . . . . . 402 THR N . 51417 1 105 . 1 . 1 63 63 ILE H H 1 7.6469 . . 1 . . . . . 403 ILE H . 51417 1 106 . 1 . 1 63 63 ILE N N 15 123.4952 . . 1 . . . . . 403 ILE N . 51417 1 107 . 1 . 1 64 64 LYS H H 1 8.4537 . . 1 . . . . . 404 LYS H . 51417 1 108 . 1 . 1 64 64 LYS N N 15 120.8554 . . 1 . . . . . 404 LYS N . 51417 1 109 . 1 . 1 65 65 SER H H 1 8.2017 . . 1 . . . . . 405 SER H . 51417 1 110 . 1 . 1 65 65 SER N N 15 115.056 . . 1 . . . . . 405 SER N . 51417 1 111 . 1 . 1 66 66 LYS H H 1 8.3435 . . 1 . . . . . 406 LYS H . 51417 1 112 . 1 . 1 66 66 LYS N N 15 124.0701 . . 1 . . . . . 406 LYS N . 51417 1 113 . 1 . 1 67 67 LEU H H 1 8.7345 . . 1 . . . . . 407 LEU H . 51417 1 114 . 1 . 1 67 67 LEU N N 15 121.5914 . . 1 . . . . . 407 LEU N . 51417 1 115 . 1 . 1 68 68 GLU H H 1 8.6565 . . 1 . . . . . 408 GLU H . 51417 1 116 . 1 . 1 68 68 GLU N N 15 121.4119 . . 1 . . . . . 408 GLU N . 51417 1 117 . 1 . 1 69 69 ALA H H 1 7.82 . . 1 . . . . . 409 ALA H . 51417 1 118 . 1 . 1 69 69 ALA N N 15 120.1342 . . 1 . . . . . 409 ALA N . 51417 1 119 . 1 . 1 70 70 ARG H H 1 7.8603 . . 1 . . . . . 410 ARG H . 51417 1 120 . 1 . 1 70 70 ARG N N 15 115.1226 . . 1 . . . . . 410 ARG N . 51417 1 121 . 1 . 1 71 71 GLU H H 1 8.4188 . . 1 . . . . . 411 GLU H . 51417 1 122 . 1 . 1 71 71 GLU N N 15 115.8039 . . 1 . . . . . 411 GLU N . 51417 1 123 . 1 . 1 72 72 TYR H H 1 7.2836 . . 1 . . . . . 412 TYR H . 51417 1 124 . 1 . 1 72 72 TYR N N 15 116.2104 . . 1 . . . . . 412 TYR N . 51417 1 125 . 1 . 1 73 73 ARG H H 1 9.5934 . . 1 . . . . . 413 ARG H . 51417 1 126 . 1 . 1 73 73 ARG N N 15 123.8774 . . 1 . . . . . 413 ARG N . 51417 1 127 . 1 . 1 74 74 ASP H H 1 7.4873 . . 1 . . . . . 414 ASP H . 51417 1 128 . 1 . 1 74 74 ASP N N 15 111.1629 . . 1 . . . . . 414 ASP N . 51417 1 129 . 1 . 1 75 75 ALA H H 1 9.0317 . . 1 . . . . . 415 ALA H . 51417 1 130 . 1 . 1 75 75 ALA N N 15 119.2992 . . 1 . . . . . 415 ALA N . 51417 1 131 . 1 . 1 76 76 GLN H H 1 8.4705 . . 1 . . . . . 416 GLN H . 51417 1 132 . 1 . 1 76 76 GLN N N 15 118.6276 . . 1 . . . . . 416 GLN N . 51417 1 133 . 1 . 1 77 77 GLU H H 1 8.35 . . 1 . . . . . 417 GLU H . 51417 1 134 . 1 . 1 77 77 GLU N N 15 122.316 . . 1 . . . . . 417 GLU N . 51417 1 135 . 1 . 1 78 78 PHE H H 1 6.801 . . 1 . . . . . 418 PHE H . 51417 1 136 . 1 . 1 78 78 PHE N N 15 121.0898 . . 1 . . . . . 418 PHE N . 51417 1 137 . 1 . 1 79 79 GLY H H 1 8.8456 . . 1 . . . . . 419 GLY H . 51417 1 138 . 1 . 1 79 79 GLY N N 15 106.94 . . 1 . . . . . 419 GLY N . 51417 1 139 . 1 . 1 80 80 ALA H H 1 7.9749 . . 1 . . . . . 420 ALA H . 51417 1 140 . 1 . 1 80 80 ALA N N 15 122.0575 . . 1 . . . . . 420 ALA N . 51417 1 141 . 1 . 1 81 81 ASP H H 1 7.128 . . 1 . . . . . 421 ASP H . 51417 1 142 . 1 . 1 81 81 ASP N N 15 121.0298 . . 1 . . . . . 421 ASP N . 51417 1 143 . 1 . 1 82 82 VAL H H 1 7.2353 . . 1 . . . . . 422 VAL H . 51417 1 144 . 1 . 1 82 82 VAL N N 15 120.3602 . . 1 . . . . . 422 VAL N . 51417 1 145 . 1 . 1 83 83 ARG H H 1 8.0278 . . 1 . . . . . 423 ARG H . 51417 1 146 . 1 . 1 83 83 ARG N N 15 115.7738 . . 1 . . . . . 423 ARG N . 51417 1 147 . 1 . 1 84 84 LEU H H 1 7.8459 . . 1 . . . . . 424 LEU H . 51417 1 148 . 1 . 1 84 84 LEU N N 15 124.2272 . . 1 . . . . . 424 LEU N . 51417 1 149 . 1 . 1 85 85 MET H H 1 7.2018 . . 1 . . . . . 425 MET H . 51417 1 150 . 1 . 1 85 85 MET N N 15 117.9174 . . 1 . . . . . 425 MET N . 51417 1 151 . 1 . 1 86 86 PHE H H 1 6.9327 . . 1 . . . . . 426 PHE H . 51417 1 152 . 1 . 1 86 86 PHE N N 15 117.3233 . . 1 . . . . . 426 PHE N . 51417 1 153 . 1 . 1 87 87 SER H H 1 8.9673 . . 1 . . . . . 427 SER H . 51417 1 154 . 1 . 1 87 87 SER N N 15 116.1741 . . 1 . . . . . 427 SER N . 51417 1 155 . 1 . 1 88 88 ASN H H 1 8.7872 . . 1 . . . . . 428 ASN H . 51417 1 156 . 1 . 1 88 88 ASN N N 15 120.0469 . . 1 . . . . . 428 ASN N . 51417 1 157 . 1 . 1 89 89 CYS H H 1 6.993 . . 1 . . . . . 429 CYS H . 51417 1 158 . 1 . 1 89 89 CYS N N 15 120.7686 . . 1 . . . . . 429 CYS N . 51417 1 159 . 1 . 1 90 90 TYR H H 1 7.8459 . . 1 . . . . . 430 TYR H . 51417 1 160 . 1 . 1 90 90 TYR N N 15 117.6047 . . 1 . . . . . 430 TYR N . 51417 1 161 . 1 . 1 93 93 ASN H H 1 7.4702 . . 1 . . . . . 433 ASN H . 51417 1 162 . 1 . 1 93 93 ASN N N 15 114.0285 . . 1 . . . . . 433 ASN N . 51417 1 163 . 1 . 1 96 96 ASP H H 1 8.2345 . . 1 . . . . . 436 ASP H . 51417 1 164 . 1 . 1 96 96 ASP N N 15 114.2338 . . 1 . . . . . 436 ASP N . 51417 1 165 . 1 . 1 97 97 HIS H H 1 7.9737 . . 1 . . . . . 437 HIS H . 51417 1 166 . 1 . 1 97 97 HIS N N 15 123.0529 . . 1 . . . . . 437 HIS N . 51417 1 167 . 1 . 1 98 98 GLU H H 1 9.0514 . . 1 . . . . . 438 GLU H . 51417 1 168 . 1 . 1 98 98 GLU N N 15 131.2721 . . 1 . . . . . 438 GLU N . 51417 1 169 . 1 . 1 99 99 VAL H H 1 11.419 . . 1 . . . . . 439 VAL H . 51417 1 170 . 1 . 1 99 99 VAL N N 15 124.0321 . . 1 . . . . . 439 VAL N . 51417 1 171 . 1 . 1 100 100 VAL H H 1 7.393 . . 1 . . . . . 440 VAL H . 51417 1 172 . 1 . 1 100 100 VAL N N 15 122.6496 . . 1 . . . . . 440 VAL N . 51417 1 173 . 1 . 1 101 101 ALA H H 1 7.1186 . . 1 . . . . . 441 ALA H . 51417 1 174 . 1 . 1 101 101 ALA N N 15 121.9617 . . 1 . . . . . 441 ALA N . 51417 1 175 . 1 . 1 102 102 MET H H 1 7.8832 . . 1 . . . . . 442 MET H . 51417 1 176 . 1 . 1 102 102 MET N N 15 119.33 . . 1 . . . . . 442 MET N . 51417 1 177 . 1 . 1 103 103 ALA H H 1 8.6756 . . 1 . . . . . 443 ALA H . 51417 1 178 . 1 . 1 103 103 ALA N N 15 121.8175 . . 1 . . . . . 443 ALA N . 51417 1 179 . 1 . 1 104 104 ARG H H 1 8.28 . . 1 . . . . . 444 ARG H . 51417 1 180 . 1 . 1 104 104 ARG N N 15 115.9412 . . 1 . . . . . 444 ARG N . 51417 1 181 . 1 . 1 105 105 LYS H H 1 7.3714 . . 1 . . . . . 445 LYS H . 51417 1 182 . 1 . 1 105 105 LYS N N 15 119.4664 . . 1 . . . . . 445 LYS N . 51417 1 183 . 1 . 1 106 106 LEU H H 1 8.2172 . . 1 . . . . . 446 LEU H . 51417 1 184 . 1 . 1 106 106 LEU N N 15 121.306 . . 1 . . . . . 446 LEU N . 51417 1 185 . 1 . 1 107 107 GLN H H 1 9.1942 . . 1 . . . . . 447 GLN H . 51417 1 186 . 1 . 1 107 107 GLN N N 15 121.6033 . . 1 . . . . . 447 GLN N . 51417 1 187 . 1 . 1 108 108 ASP H H 1 7.5954 . . 1 . . . . . 448 ASP H . 51417 1 188 . 1 . 1 108 108 ASP N N 15 120.0635 . . 1 . . . . . 448 ASP N . 51417 1 189 . 1 . 1 109 109 VAL H H 1 7.0535 . . 1 . . . . . 449 VAL H . 51417 1 190 . 1 . 1 109 109 VAL N N 15 119.1984 . . 1 . . . . . 449 VAL N . 51417 1 191 . 1 . 1 110 110 PHE H H 1 8.1064 . . 1 . . . . . 450 PHE H . 51417 1 192 . 1 . 1 110 110 PHE N N 15 118.5283 . . 1 . . . . . 450 PHE N . 51417 1 193 . 1 . 1 111 111 GLU H H 1 9.6324 . . 1 . . . . . 451 GLU H . 51417 1 194 . 1 . 1 111 111 GLU N N 15 118.9034 . . 1 . . . . . 451 GLU N . 51417 1 195 . 1 . 1 113 113 ARG H H 1 7.3472 . . 1 . . . . . 453 ARG H . 51417 1 196 . 1 . 1 113 113 ARG N N 15 116.4649 . . 1 . . . . . 453 ARG N . 51417 1 197 . 1 . 1 114 114 PHE H H 1 9.2048 . . 1 . . . . . 454 PHE H . 51417 1 198 . 1 . 1 114 114 PHE N N 15 123.1843 . . 1 . . . . . 454 PHE N . 51417 1 199 . 1 . 1 115 115 ALA H H 1 7.4458 . . 1 . . . . . 455 ALA H . 51417 1 200 . 1 . 1 115 115 ALA N N 15 117.5553 . . 1 . . . . . 455 ALA N . 51417 1 201 . 1 . 1 116 116 LYS H H 1 7.0198 . . 1 . . . . . 456 LYS H . 51417 1 202 . 1 . 1 116 116 LYS N N 15 115.9574 . . 1 . . . . . 456 LYS N . 51417 1 203 . 1 . 1 117 117 MET H H 1 7.1508 . . 1 . . . . . 457 MET H . 51417 1 204 . 1 . 1 117 117 MET N N 15 122.4586 . . 1 . . . . . 457 MET N . 51417 1 205 . 1 . 1 119 119 ASP H H 1 8.3711 . . 1 . . . . . 459 ASP H . 51417 1 206 . 1 . 1 119 119 ASP N N 15 121.3879 . . 1 . . . . . 459 ASP N . 51417 1 207 . 1 . 1 120 120 GLU H H 1 7.785 . . 1 . . . . . 460 GLU H . 51417 1 208 . 1 . 1 120 120 GLU N N 15 124.8578 . . 1 . . . . . 460 GLU N . 51417 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 51417 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'BD2 15N-NOE 600' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 10 '1H-15N heteronoe' . . . 51417 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 3 $software_3 . . 51417 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 ALA N N 15 . 1 1 3 3 ALA H H 1 -0.8089 0.012309 . . . 343 ALA N . 343 ALA H 51417 1 2 . 1 1 5 5 GLU N N 15 . 1 1 5 5 GLU H H 1 -0.2713 0.0076772 . . . 345 GLU N . 345 GLU H 51417 1 3 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 -0.0619 0.014835 . . . 346 LYS N . 346 LYS H 51417 1 4 . 1 1 7 7 SER N N 15 . 1 1 7 7 SER H H 1 0.1787 0.038219 . . . 347 SER N . 347 SER H 51417 1 5 . 1 1 10 10 VAL N N 15 . 1 1 10 10 VAL H H 1 0.5686 0.010207 . . . 350 VAL N . 350 VAL H 51417 1 6 . 1 1 11 11 SER N N 15 . 1 1 11 11 SER H H 1 0.6826 0.012935 . . . 351 SER N . 351 SER H 51417 1 7 . 1 1 12 12 GLU N N 15 . 1 1 12 12 GLU H H 1 0.7789 0.022005 . . . 352 GLU N . 352 GLU H 51417 1 8 . 1 1 13 13 GLN N N 15 . 1 1 13 13 GLN H H 1 0.7416 0.015426 . . . 353 GLN N . 353 GLN H 51417 1 9 . 1 1 14 14 LEU N N 15 . 1 1 14 14 LEU H H 1 0.8296 0.013277 . . . 354 LEU N . 354 LEU H 51417 1 10 . 1 1 15 15 LYS N N 15 . 1 1 15 15 LYS H H 1 0.8439 0.011844 . . . 355 LYS N . 355 LYS H 51417 1 11 . 1 1 16 16 CYS N N 15 . 1 1 16 16 CYS H H 1 0.8045 0.012118 . . . 356 CYS N . 356 CYS H 51417 1 12 . 1 1 17 17 CYS N N 15 . 1 1 17 17 CYS H H 1 0.821 0.0151 . . . 357 CYS N . 357 CYS H 51417 1 13 . 1 1 18 18 SER N N 15 . 1 1 18 18 SER H H 1 0.831 0.0099611 . . . 358 SER N . 358 SER H 51417 1 14 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.8493 0.012243 . . . 359 GLY N . 359 GLY H 51417 1 15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.8532 0.011782 . . . 360 ILE N . 360 ILE H 51417 1 16 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 0.8414 0.010141 . . . 361 LEU N . 361 LEU H 51417 1 17 . 1 1 22 22 LYS N N 15 . 1 1 22 22 LYS H H 1 0.8541 0.010545 . . . 362 LYS N . 362 LYS H 51417 1 18 . 1 1 23 23 GLU N N 15 . 1 1 23 23 GLU H H 1 0.8374 0.010599 . . . 363 GLU N . 363 GLU H 51417 1 19 . 1 1 24 24 MET N N 15 . 1 1 24 24 MET H H 1 0.812 0.010904 . . . 364 MET N . 364 MET H 51417 1 20 . 1 1 25 25 PHE N N 15 . 1 1 25 25 PHE H H 1 0.8256 0.010936 . . . 365 PHE N . 365 PHE H 51417 1 21 . 1 1 26 26 ALA N N 15 . 1 1 26 26 ALA H H 1 0.8261 0.0092053 . . . 366 ALA N . 366 ALA H 51417 1 22 . 1 1 29 29 HIS N N 15 . 1 1 29 29 HIS H H 1 0.8067 0.012047 . . . 369 HIS N . 369 HIS H 51417 1 23 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.8278 0.010183 . . . 370 ALA N . 370 ALA H 51417 1 24 . 1 1 32 32 TYR N N 15 . 1 1 32 32 TYR H H 1 0.8089 0.019735 . . . 372 TYR N . 372 TYR H 51417 1 25 . 1 1 33 33 ALA N N 15 . 1 1 33 33 ALA H H 1 0.8146 0.015288 . . . 373 ALA N . 373 ALA H 51417 1 26 . 1 1 34 34 TRP N N 15 . 1 1 34 34 TRP H H 1 0.9076 0.011983 . . . 374 TRP N . 374 TRP H 51417 1 27 . 1 1 36 36 PHE N N 15 . 1 1 36 36 PHE H H 1 0.8193 0.0097304 . . . 376 PHE N . 376 PHE H 51417 1 28 . 1 1 37 37 TYR N N 15 . 1 1 37 37 TYR H H 1 0.8326 0.010905 . . . 377 TYR N . 377 TYR H 51417 1 29 . 1 1 38 38 LYS N N 15 . 1 1 38 38 LYS H H 1 0.826 0.0086007 . . . 378 LYS N . 378 LYS H 51417 1 30 . 1 1 40 40 VAL N N 15 . 1 1 40 40 VAL H H 1 0.7202 0.0083423 . . . 380 VAL N . 380 VAL H 51417 1 31 . 1 1 41 41 ASP N N 15 . 1 1 41 41 ASP H H 1 0.6561 0.0077128 . . . 381 ASP N . 381 ASP H 51417 1 32 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.5588 0.009071 . . . 382 VAL N . 382 VAL H 51417 1 33 . 1 1 43 43 GLU N N 15 . 1 1 43 43 GLU H H 1 0.6885 0.0089708 . . . 383 GLU N . 383 GLU H 51417 1 34 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.6808 0.0081081 . . . 384 ALA N . 384 ALA H 51417 1 35 . 1 1 45 45 LEU N N 15 . 1 1 45 45 LEU H H 1 0.6567 0.013501 . . . 385 LEU N . 385 LEU H 51417 1 36 . 1 1 46 46 GLY N N 15 . 1 1 46 46 GLY H H 1 0.6982 0.02032 . . . 386 GLY N . 386 GLY H 51417 1 37 . 1 1 47 47 LEU N N 15 . 1 1 47 47 LEU H H 1 0.7416 0.0091085 . . . 387 LEU N . 387 LEU H 51417 1 38 . 1 1 51 51 CYS N N 15 . 1 1 51 51 CYS H H 1 0.7442 0.010205 . . . 391 CYS N . 391 CYS H 51417 1 39 . 1 1 52 52 ASP N N 15 . 1 1 52 52 ASP H H 1 0.8017 0.017123 . . . 392 ASP N . 392 ASP H 51417 1 40 . 1 1 53 53 ILE N N 15 . 1 1 53 53 ILE H H 1 0.7851 0.014192 . . . 393 ILE N . 393 ILE H 51417 1 41 . 1 1 54 54 ILE N N 15 . 1 1 54 54 ILE H H 1 0.7964 0.013013 . . . 394 ILE N . 394 ILE H 51417 1 42 . 1 1 58 58 MET N N 15 . 1 1 58 58 MET H H 1 0.7877 0.012782 . . . 398 MET N . 398 MET H 51417 1 43 . 1 1 59 59 ASP N N 15 . 1 1 59 59 ASP H H 1 0.8266 0.0083096 . . . 399 ASP N . 399 ASP H 51417 1 44 . 1 1 60 60 MET N N 15 . 1 1 60 60 MET H H 1 0.8331 0.0094774 . . . 400 MET N . 400 MET H 51417 1 45 . 1 1 61 61 SER N N 15 . 1 1 61 61 SER H H 1 0.8553 0.011285 . . . 401 SER N . 401 SER H 51417 1 46 . 1 1 62 62 THR N N 15 . 1 1 62 62 THR H H 1 0.8751 0.019023 . . . 402 THR N . 402 THR H 51417 1 47 . 1 1 63 63 ILE N N 15 . 1 1 63 63 ILE H H 1 0.83 0.010798 . . . 403 ILE N . 403 ILE H 51417 1 48 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.8429 0.0099459 . . . 404 LYS N . 404 LYS H 51417 1 49 . 1 1 65 65 SER N N 15 . 1 1 65 65 SER H H 1 0.8326 0.009651 . . . 405 SER N . 405 SER H 51417 1 50 . 1 1 66 66 LYS N N 15 . 1 1 66 66 LYS H H 1 0.8456 0.010657 . . . 406 LYS N . 406 LYS H 51417 1 51 . 1 1 67 67 LEU N N 15 . 1 1 67 67 LEU H H 1 0.8409 0.010146 . . . 407 LEU N . 407 LEU H 51417 1 52 . 1 1 68 68 GLU N N 15 . 1 1 68 68 GLU H H 1 0.7958 0.0095313 . . . 408 GLU N . 408 GLU H 51417 1 53 . 1 1 69 69 ALA N N 15 . 1 1 69 69 ALA H H 1 0.8031 0.0089252 . . . 409 ALA N . 409 ALA H 51417 1 54 . 1 1 70 70 ARG N N 15 . 1 1 70 70 ARG H H 1 0.8247 0.0094435 . . . 410 ARG N . 410 ARG H 51417 1 55 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 0.7959 0.0086899 . . . 411 GLU N . 411 GLU H 51417 1 56 . 1 1 72 72 TYR N N 15 . 1 1 72 72 TYR H H 1 0.7117 0.0080456 . . . 412 TYR N . 412 TYR H 51417 1 57 . 1 1 73 73 ARG N N 15 . 1 1 73 73 ARG H H 1 0.7823 0.0089349 . . . 413 ARG N . 413 ARG H 51417 1 58 . 1 1 74 74 ASP N N 15 . 1 1 74 74 ASP H H 1 0.7744 0.0083985 . . . 414 ASP N . 414 ASP H 51417 1 59 . 1 1 75 75 ALA N N 15 . 1 1 75 75 ALA H H 1 0.783 0.0097364 . . . 415 ALA N . 415 ALA H 51417 1 60 . 1 1 76 76 GLN N N 15 . 1 1 76 76 GLN H H 1 0.7565 0.010116 . . . 416 GLN N . 416 GLN H 51417 1 61 . 1 1 77 77 GLU N N 15 . 1 1 77 77 GLU H H 1 0.85 0.011921 . . . 417 GLU N . 417 GLU H 51417 1 62 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.8182 0.010659 . . . 418 PHE N . 418 PHE H 51417 1 63 . 1 1 79 79 GLY N N 15 . 1 1 79 79 GLY H H 1 0.8689 0.013346 . . . 419 GLY N . 419 GLY H 51417 1 64 . 1 1 80 80 ALA N N 15 . 1 1 80 80 ALA H H 1 0.8267 0.01029 . . . 420 ALA N . 420 ALA H 51417 1 65 . 1 1 81 81 ASP N N 15 . 1 1 81 81 ASP H H 1 0.8979 0.012038 . . . 421 ASP N . 421 ASP H 51417 1 66 . 1 1 82 82 VAL N N 15 . 1 1 82 82 VAL H H 1 0.8156 0.012465 . . . 422 VAL N . 422 VAL H 51417 1 67 . 1 1 83 83 ARG N N 15 . 1 1 83 83 ARG H H 1 0.8311 0.014621 . . . 423 ARG N . 423 ARG H 51417 1 68 . 1 1 85 85 MET N N 15 . 1 1 85 85 MET H H 1 0.834 0.014159 . . . 425 MET N . 425 MET H 51417 1 69 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.881 0.015221 . . . 426 PHE N . 426 PHE H 51417 1 70 . 1 1 89 89 CYS N N 15 . 1 1 89 89 CYS H H 1 0.8538 0.012452 . . . 429 CYS N . 429 CYS H 51417 1 71 . 1 1 90 90 TYR N N 15 . 1 1 90 90 TYR H H 1 0.8353 0.029425 . . . 430 TYR N . 430 TYR H 51417 1 72 . 1 1 93 93 ASN N N 15 . 1 1 93 93 ASN H H 1 0.8496 0.022095 . . . 433 ASN N . 433 ASN H 51417 1 73 . 1 1 96 96 ASP N N 15 . 1 1 96 96 ASP H H 1 0.8367 0.013254 . . . 436 ASP N . 436 ASP H 51417 1 74 . 1 1 97 97 HIS N N 15 . 1 1 97 97 HIS H H 1 0.7868 0.018914 . . . 437 HIS N . 437 HIS H 51417 1 75 . 1 1 98 98 GLU N N 15 . 1 1 98 98 GLU H H 1 0.8126 0.012995 . . . 438 GLU N . 438 GLU H 51417 1 76 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.8043 0.043969 . . . 439 VAL N . 439 VAL H 51417 1 77 . 1 1 100 100 VAL N N 15 . 1 1 100 100 VAL H H 1 0.8045 0.014167 . . . 440 VAL N . 440 VAL H 51417 1 78 . 1 1 101 101 ALA N N 15 . 1 1 101 101 ALA H H 1 0.8102 0.020083 . . . 441 ALA N . 441 ALA H 51417 1 79 . 1 1 102 102 MET N N 15 . 1 1 102 102 MET H H 1 0.8478 0.012168 . . . 442 MET N . 442 MET H 51417 1 80 . 1 1 104 104 ARG N N 15 . 1 1 104 104 ARG H H 1 0.9402 0.038906 . . . 444 ARG N . 444 ARG H 51417 1 81 . 1 1 105 105 LYS N N 15 . 1 1 105 105 LYS H H 1 0.8514 0.01974 . . . 445 LYS N . 445 LYS H 51417 1 82 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.8431 0.020213 . . . 446 LEU N . 446 LEU H 51417 1 83 . 1 1 107 107 GLN N N 15 . 1 1 107 107 GLN H H 1 0.8795 0.023072 . . . 447 GLN N . 447 GLN H 51417 1 84 . 1 1 110 110 PHE N N 15 . 1 1 110 110 PHE H H 1 0.8326 0.014183 . . . 450 PHE N . 450 PHE H 51417 1 85 . 1 1 111 111 GLU N N 15 . 1 1 111 111 GLU H H 1 0.8522 0.020331 . . . 451 GLU N . 451 GLU H 51417 1 86 . 1 1 113 113 ARG N N 15 . 1 1 113 113 ARG H H 1 0.809 0.017938 . . . 453 ARG N . 453 ARG H 51417 1 87 . 1 1 114 114 PHE N N 15 . 1 1 114 114 PHE H H 1 0.8149 0.020412 . . . 454 PHE N . 454 PHE H 51417 1 88 . 1 1 115 115 ALA N N 15 . 1 1 115 115 ALA H H 1 0.8236 0.010173 . . . 455 ALA N . 455 ALA H 51417 1 89 . 1 1 119 119 ASP N N 15 . 1 1 119 119 ASP H H 1 0.4122 0.007582 . . . 459 ASP N . 459 ASP H 51417 1 90 . 1 1 120 120 GLU N N 15 . 1 1 120 120 GLU H H 1 0.0846 0.0073409 . . . 460 GLU N . 460 GLU H 51417 1 stop_ save_ save_heteronucl_NOEs_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_2 _Heteronucl_NOE_list.Entry_ID 51417 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Name 'BD2 15N-NOE 800' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 11 '1H-15N heteronoe' . . . 51417 2 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 3 $software_3 . . 51417 2 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 ALA N N 15 . 1 1 3 3 ALA H H 1 -0.2238 0.0087115 . . . 343 ALA N . 343 ALA H 51417 2 2 . 1 1 5 5 GLU N N 15 . 1 1 5 5 GLU H H 1 0.1611 0.0078022 . . . 345 GLU N . 345 GLU H 51417 2 3 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 0.2492 0.014491 . . . 346 LYS N . 346 LYS H 51417 2 4 . 1 1 7 7 SER N N 15 . 1 1 7 7 SER H H 1 0.3664 0.035008 . . . 347 SER N . 347 SER H 51417 2 5 . 1 1 10 10 VAL N N 15 . 1 1 10 10 VAL H H 1 0.6533 0.0096225 . . . 350 VAL N . 350 VAL H 51417 2 6 . 1 1 11 11 SER N N 15 . 1 1 11 11 SER H H 1 0.7333 0.012215 . . . 351 SER N . 351 SER H 51417 2 7 . 1 1 12 12 GLU N N 15 . 1 1 12 12 GLU H H 1 0.8104 0.027246 . . . 352 GLU N . 352 GLU H 51417 2 8 . 1 1 13 13 GLN N N 15 . 1 1 13 13 GLN H H 1 0.7998 0.017918 . . . 353 GLN N . 353 GLN H 51417 2 9 . 1 1 14 14 LEU N N 15 . 1 1 14 14 LEU H H 1 0.8535 0.012614 . . . 354 LEU N . 354 LEU H 51417 2 10 . 1 1 15 15 LYS N N 15 . 1 1 15 15 LYS H H 1 0.8606 0.010076 . . . 355 LYS N . 355 LYS H 51417 2 11 . 1 1 16 16 CYS N N 15 . 1 1 16 16 CYS H H 1 0.8549 0.010194 . . . 356 CYS N . 356 CYS H 51417 2 12 . 1 1 17 17 CYS N N 15 . 1 1 17 17 CYS H H 1 0.8658 0.013259 . . . 357 CYS N . 357 CYS H 51417 2 13 . 1 1 18 18 SER N N 15 . 1 1 18 18 SER H H 1 0.867 0.0094321 . . . 358 SER N . 358 SER H 51417 2 14 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.8508 0.010776 . . . 359 GLY N . 359 GLY H 51417 2 15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.8886 0.010331 . . . 360 ILE N . 360 ILE H 51417 2 16 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 0.8671 0.0094634 . . . 361 LEU N . 361 LEU H 51417 2 17 . 1 1 22 22 LYS N N 15 . 1 1 22 22 LYS H H 1 0.8826 0.0093871 . . . 362 LYS N . 362 LYS H 51417 2 18 . 1 1 23 23 GLU N N 15 . 1 1 23 23 GLU H H 1 0.8758 0.0095319 . . . 363 GLU N . 363 GLU H 51417 2 19 . 1 1 24 24 MET N N 15 . 1 1 24 24 MET H H 1 0.8821 0.010445 . . . 364 MET N . 364 MET H 51417 2 20 . 1 1 25 25 PHE N N 15 . 1 1 25 25 PHE H H 1 0.8811 0.010682 . . . 365 PHE N . 365 PHE H 51417 2 21 . 1 1 26 26 ALA N N 15 . 1 1 26 26 ALA H H 1 0.8916 0.0081142 . . . 366 ALA N . 366 ALA H 51417 2 22 . 1 1 29 29 HIS N N 15 . 1 1 29 29 HIS H H 1 0.8706 0.010539 . . . 369 HIS N . 369 HIS H 51417 2 23 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.8763 0.010386 . . . 370 ALA N . 370 ALA H 51417 2 24 . 1 1 32 32 TYR N N 15 . 1 1 32 32 TYR H H 1 0.8982 0.019807 . . . 372 TYR N . 372 TYR H 51417 2 25 . 1 1 33 33 ALA N N 15 . 1 1 33 33 ALA H H 1 0.8659 0.013104 . . . 373 ALA N . 373 ALA H 51417 2 26 . 1 1 34 34 TRP N N 15 . 1 1 34 34 TRP H H 1 0.8986 0.010174 . . . 374 TRP N . 374 TRP H 51417 2 27 . 1 1 36 36 PHE N N 15 . 1 1 36 36 PHE H H 1 0.879 0.010111 . . . 376 PHE N . 376 PHE H 51417 2 28 . 1 1 37 37 TYR N N 15 . 1 1 37 37 TYR H H 1 0.8935 0.010051 . . . 377 TYR N . 377 TYR H 51417 2 29 . 1 1 38 38 LYS N N 15 . 1 1 38 38 LYS H H 1 0.8735 0.0088601 . . . 378 LYS N . 378 LYS H 51417 2 30 . 1 1 40 40 VAL N N 15 . 1 1 40 40 VAL H H 1 0.7387 0.0086744 . . . 380 VAL N . 380 VAL H 51417 2 31 . 1 1 41 41 ASP N N 15 . 1 1 41 41 ASP H H 1 0.6603 0.0077978 . . . 381 ASP N . 381 ASP H 51417 2 32 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.608 0.0095399 . . . 382 VAL N . 382 VAL H 51417 2 33 . 1 1 43 43 GLU N N 15 . 1 1 43 43 GLU H H 1 0.7529 0.0087276 . . . 383 GLU N . 383 GLU H 51417 2 34 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.7238 0.0089244 . . . 384 ALA N . 384 ALA H 51417 2 35 . 1 1 45 45 LEU N N 15 . 1 1 45 45 LEU H H 1 0.6937 0.015465 . . . 385 LEU N . 385 LEU H 51417 2 36 . 1 1 46 46 GLY N N 15 . 1 1 46 46 GLY H H 1 0.7286 0.026594 . . . 386 GLY N . 386 GLY H 51417 2 37 . 1 1 47 47 LEU N N 15 . 1 1 47 47 LEU H H 1 0.7664 0.0086096 . . . 387 LEU N . 387 LEU H 51417 2 38 . 1 1 51 51 CYS N N 15 . 1 1 51 51 CYS H H 1 0.7796 0.011367 . . . 391 CYS N . 391 CYS H 51417 2 39 . 1 1 52 52 ASP N N 15 . 1 1 52 52 ASP H H 1 0.8153 0.019222 . . . 392 ASP N . 392 ASP H 51417 2 40 . 1 1 53 53 ILE N N 15 . 1 1 53 53 ILE H H 1 0.7492 0.011989 . . . 393 ILE N . 393 ILE H 51417 2 41 . 1 1 54 54 ILE N N 15 . 1 1 54 54 ILE H H 1 0.8338 0.014518 . . . 394 ILE N . 394 ILE H 51417 2 42 . 1 1 58 58 MET N N 15 . 1 1 58 58 MET H H 1 0.8757 0.012892 . . . 398 MET N . 398 MET H 51417 2 43 . 1 1 59 59 ASP N N 15 . 1 1 59 59 ASP H H 1 0.8829 0.0075341 . . . 399 ASP N . 399 ASP H 51417 2 44 . 1 1 60 60 MET N N 15 . 1 1 60 60 MET H H 1 0.8893 0.0085277 . . . 400 MET N . 400 MET H 51417 2 45 . 1 1 61 61 SER N N 15 . 1 1 61 61 SER H H 1 0.9021 0.010554 . . . 401 SER N . 401 SER H 51417 2 46 . 1 1 62 62 THR N N 15 . 1 1 62 62 THR H H 1 0.9026 0.018983 . . . 402 THR N . 402 THR H 51417 2 47 . 1 1 63 63 ILE N N 15 . 1 1 63 63 ILE H H 1 0.8714 0.010188 . . . 403 ILE N . 403 ILE H 51417 2 48 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.8532 0.0093469 . . . 404 LYS N . 404 LYS H 51417 2 49 . 1 1 65 65 SER N N 15 . 1 1 65 65 SER H H 1 0.8626 0.0083765 . . . 405 SER N . 405 SER H 51417 2 50 . 1 1 66 66 LYS N N 15 . 1 1 66 66 LYS H H 1 0.8875 0.0094882 . . . 406 LYS N . 406 LYS H 51417 2 51 . 1 1 67 67 LEU N N 15 . 1 1 67 67 LEU H H 1 0.8695 0.009896 . . . 407 LEU N . 407 LEU H 51417 2 52 . 1 1 68 68 GLU N N 15 . 1 1 68 68 GLU H H 1 0.8625 0.009819 . . . 408 GLU N . 408 GLU H 51417 2 53 . 1 1 69 69 ALA N N 15 . 1 1 69 69 ALA H H 1 0.8597 0.008928 . . . 409 ALA N . 409 ALA H 51417 2 54 . 1 1 70 70 ARG N N 15 . 1 1 70 70 ARG H H 1 0.8554 0.0085605 . . . 410 ARG N . 410 ARG H 51417 2 55 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 0.867 0.0089241 . . . 411 GLU N . 411 GLU H 51417 2 56 . 1 1 72 72 TYR N N 15 . 1 1 72 72 TYR H H 1 0.8062 0.0080439 . . . 412 TYR N . 412 TYR H 51417 2 57 . 1 1 73 73 ARG N N 15 . 1 1 73 73 ARG H H 1 0.8129 0.0090069 . . . 413 ARG N . 413 ARG H 51417 2 58 . 1 1 74 74 ASP N N 15 . 1 1 74 74 ASP H H 1 0.8372 0.0085722 . . . 414 ASP N . 414 ASP H 51417 2 59 . 1 1 75 75 ALA N N 15 . 1 1 75 75 ALA H H 1 0.8371 0.0091816 . . . 415 ALA N . 415 ALA H 51417 2 60 . 1 1 76 76 GLN N N 15 . 1 1 76 76 GLN H H 1 0.8197 0.010491 . . . 416 GLN N . 416 GLN H 51417 2 61 . 1 1 77 77 GLU N N 15 . 1 1 77 77 GLU H H 1 0.8519 0.010454 . . . 417 GLU N . 417 GLU H 51417 2 62 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.8777 0.0098909 . . . 418 PHE N . 418 PHE H 51417 2 63 . 1 1 79 79 GLY N N 15 . 1 1 79 79 GLY H H 1 0.8916 0.012875 . . . 419 GLY N . 419 GLY H 51417 2 64 . 1 1 80 80 ALA N N 15 . 1 1 80 80 ALA H H 1 0.8909 0.0093579 . . . 420 ALA N . 420 ALA H 51417 2 65 . 1 1 81 81 ASP N N 15 . 1 1 81 81 ASP H H 1 0.8514 0.0091777 . . . 421 ASP N . 421 ASP H 51417 2 66 . 1 1 82 82 VAL N N 15 . 1 1 82 82 VAL H H 1 0.8763 0.01172 . . . 422 VAL N . 422 VAL H 51417 2 67 . 1 1 83 83 ARG N N 15 . 1 1 83 83 ARG H H 1 0.8694 0.014699 . . . 423 ARG N . 423 ARG H 51417 2 68 . 1 1 85 85 MET N N 15 . 1 1 85 85 MET H H 1 0.8853 0.013807 . . . 425 MET N . 425 MET H 51417 2 69 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.9053 0.014592 . . . 426 PHE N . 426 PHE H 51417 2 70 . 1 1 89 89 CYS N N 15 . 1 1 89 89 CYS H H 1 0.8908 0.010826 . . . 429 CYS N . 429 CYS H 51417 2 71 . 1 1 90 90 TYR N N 15 . 1 1 90 90 TYR H H 1 0.926 0.046401 . . . 430 TYR N . 430 TYR H 51417 2 72 . 1 1 93 93 ASN N N 15 . 1 1 93 93 ASN H H 1 0.9038 0.030451 . . . 433 ASN N . 433 ASN H 51417 2 73 . 1 1 96 96 ASP N N 15 . 1 1 96 96 ASP H H 1 0.8643 0.012947 . . . 436 ASP N . 436 ASP H 51417 2 74 . 1 1 97 97 HIS N N 15 . 1 1 97 97 HIS H H 1 0.8925 0.023912 . . . 437 HIS N . 437 HIS H 51417 2 75 . 1 1 98 98 GLU N N 15 . 1 1 98 98 GLU H H 1 0.8488 0.012013 . . . 438 GLU N . 438 GLU H 51417 2 76 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.9297 0.07363 . . . 439 VAL N . 439 VAL H 51417 2 77 . 1 1 100 100 VAL N N 15 . 1 1 100 100 VAL H H 1 0.8454 0.013471 . . . 440 VAL N . 440 VAL H 51417 2 78 . 1 1 101 101 ALA N N 15 . 1 1 101 101 ALA H H 1 0.8152 0.020269 . . . 441 ALA N . 441 ALA H 51417 2 79 . 1 1 102 102 MET N N 15 . 1 1 102 102 MET H H 1 0.87 0.010688 . . . 442 MET N . 442 MET H 51417 2 80 . 1 1 104 104 ARG N N 15 . 1 1 104 104 ARG H H 1 0.9782 0.048301 . . . 444 ARG N . 444 ARG H 51417 2 81 . 1 1 105 105 LYS N N 15 . 1 1 105 105 LYS H H 1 0.8805 0.024444 . . . 445 LYS N . 445 LYS H 51417 2 82 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.8374 0.021795 . . . 446 LEU N . 446 LEU H 51417 2 83 . 1 1 107 107 GLN N N 15 . 1 1 107 107 GLN H H 1 0.9066 0.031279 . . . 447 GLN N . 447 GLN H 51417 2 84 . 1 1 110 110 PHE N N 15 . 1 1 110 110 PHE H H 1 0.8784 0.012879 . . . 450 PHE N . 450 PHE H 51417 2 85 . 1 1 111 111 GLU N N 15 . 1 1 111 111 GLU H H 1 0.8963 0.027269 . . . 451 GLU N . 451 GLU H 51417 2 86 . 1 1 113 113 ARG N N 15 . 1 1 113 113 ARG H H 1 0.8158 0.020869 . . . 453 ARG N . 453 ARG H 51417 2 87 . 1 1 114 114 PHE N N 15 . 1 1 114 114 PHE H H 1 0.8567 0.02564 . . . 454 PHE N . 454 PHE H 51417 2 88 . 1 1 115 115 ALA N N 15 . 1 1 115 115 ALA H H 1 0.8391 0.0096209 . . . 455 ALA N . 455 ALA H 51417 2 89 . 1 1 119 119 ASP N N 15 . 1 1 119 119 ASP H H 1 0.4858 0.0093486 . . . 459 ASP N . 459 ASP H 51417 2 90 . 1 1 120 120 GLU N N 15 . 1 1 120 120 GLU H H 1 0.2837 0.0098412 . . . 460 GLU N . 460 GLU H 51417 2 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 51417 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'BD2 15N-T1 600' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 6 'T1/R1 relaxation' . . . 51417 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 3 $software_3 . . 51417 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 ALA N N 15 0.94291 0.0064543 . . 343 ALA N 51417 1 2 . 1 1 5 5 GLU N N 15 1.1848 0.007151 . . 345 GLU N 51417 1 3 . 1 1 6 6 LYS N N 15 1.2752 0.020358 . . 346 LYS N 51417 1 4 . 1 1 7 7 SER N N 15 1.2067 0.052587 . . 347 SER N 51417 1 5 . 1 1 10 10 VAL N N 15 1.1822 0.010533 . . 350 VAL N 51417 1 6 . 1 1 11 11 SER N N 15 1.1108 0.013544 . . 351 SER N 51417 1 7 . 1 1 12 12 GLU N N 15 1.1789 0.027768 . . 352 GLU N 51417 1 8 . 1 1 13 13 GLN N N 15 1.1482 0.017428 . . 353 GLN N 51417 1 9 . 1 1 14 14 LEU N N 15 1.1078 0.012126 . . 354 LEU N 51417 1 10 . 1 1 15 15 LYS N N 15 1.0885 0.011116 . . 355 LYS N 51417 1 11 . 1 1 16 16 CYS N N 15 1.1286 0.011577 . . 356 CYS N 51417 1 12 . 1 1 17 17 CYS N N 15 1.0712 0.013717 . . 357 CYS N 51417 1 13 . 1 1 18 18 SER N N 15 1.0568 0.0083596 . . 358 SER N 51417 1 14 . 1 1 19 19 GLY N N 15 1.1689 0.011897 . . 359 GLY N 51417 1 15 . 1 1 20 20 ILE N N 15 1.1301 0.011536 . . 360 ILE N 51417 1 16 . 1 1 21 21 LEU N N 15 1.1142 0.010214 . . 361 LEU N 51417 1 17 . 1 1 22 22 LYS N N 15 1.0768 0.0095606 . . 362 LYS N 51417 1 18 . 1 1 23 23 GLU N N 15 1.1468 0.010996 . . 363 GLU N 51417 1 19 . 1 1 24 24 MET N N 15 1.0955 0.011513 . . 364 MET N 51417 1 20 . 1 1 25 25 PHE N N 15 1.0042 0.011034 . . 365 PHE N 51417 1 21 . 1 1 26 26 ALA N N 15 1.1932 0.0099315 . . 366 ALA N 51417 1 22 . 1 1 29 29 HIS N N 15 1.1195 0.012314 . . 369 HIS N 51417 1 23 . 1 1 30 30 ALA N N 15 1.1084 0.010591 . . 370 ALA N 51417 1 24 . 1 1 32 32 TYR N N 15 1.0316 0.025537 . . 372 TYR N 51417 1 25 . 1 1 33 33 ALA N N 15 1.1235 0.019464 . . 373 ALA N 51417 1 26 . 1 1 34 34 TRP N N 15 1.1741 0.013621 . . 374 TRP N 51417 1 27 . 1 1 36 36 PHE N N 15 1.2283 0.012958 . . 376 PHE N 51417 1 28 . 1 1 37 37 TYR N N 15 1.148 0.012502 . . 377 TYR N 51417 1 29 . 1 1 38 38 LYS N N 15 1.1052 0.0088639 . . 378 LYS N 51417 1 30 . 1 1 40 40 VAL N N 15 1.1237 0.0067008 . . 380 VAL N 51417 1 31 . 1 1 41 41 ASP N N 15 1.1806 0.0067253 . . 381 ASP N 51417 1 32 . 1 1 42 42 VAL N N 15 1.0106 0.0066194 . . 382 VAL N 51417 1 33 . 1 1 43 43 GLU N N 15 1.0779 0.0071755 . . 383 GLU N 51417 1 34 . 1 1 44 44 ALA N N 15 1.0447 0.0063329 . . 384 ALA N 51417 1 35 . 1 1 45 45 LEU N N 15 1.0615 0.011415 . . 385 LEU N 51417 1 36 . 1 1 46 46 GLY N N 15 1.1332 0.021076 . . 386 GLY N 51417 1 37 . 1 1 47 47 LEU N N 15 1.1229 0.0075298 . . 387 LEU N 51417 1 38 . 1 1 51 51 CYS N N 15 1.1019 0.009775 . . 391 CYS N 51417 1 39 . 1 1 52 52 ASP N N 15 1.0737 0.015525 . . 392 ASP N 51417 1 40 . 1 1 53 53 ILE N N 15 1.1113 0.01334 . . 393 ILE N 51417 1 41 . 1 1 54 54 ILE N N 15 1.0952 0.012244 . . 394 ILE N 51417 1 42 . 1 1 58 58 MET N N 15 1.0487 0.011228 . . 398 MET N 51417 1 43 . 1 1 59 59 ASP N N 15 1.0712 0.0078943 . . 399 ASP N 51417 1 44 . 1 1 60 60 MET N N 15 1.0624 0.0095966 . . 400 MET N 51417 1 45 . 1 1 61 61 SER N N 15 1.0294 0.010126 . . 401 SER N 51417 1 46 . 1 1 62 62 THR N N 15 1.0421 0.018249 . . 402 THR N 51417 1 47 . 1 1 63 63 ILE N N 15 1.0597 0.010289 . . 403 ILE N 51417 1 48 . 1 1 64 64 LYS N N 15 1.0673 0.0085066 . . 404 LYS N 51417 1 49 . 1 1 65 65 SER N N 15 1.046 0.0092085 . . 405 SER N 51417 1 50 . 1 1 66 66 LYS N N 15 1.0926 0.010551 . . 406 LYS N 51417 1 51 . 1 1 67 67 LEU N N 15 1.0775 0.010118 . . 407 LEU N 51417 1 52 . 1 1 68 68 GLU N N 15 1.073 0.0099187 . . 408 GLU N 51417 1 53 . 1 1 69 69 ALA N N 15 1.0901 0.0096964 . . 409 ALA N 51417 1 54 . 1 1 70 70 ARG N N 15 1.2239 0.011605 . . 410 ARG N 51417 1 55 . 1 1 71 71 GLU N N 15 1.1482 0.009807 . . 411 GLU N 51417 1 56 . 1 1 72 72 TYR N N 15 1.1003 0.0076108 . . 412 TYR N 51417 1 57 . 1 1 73 73 ARG N N 15 1.0428 0.0077159 . . 413 ARG N 51417 1 58 . 1 1 74 74 ASP N N 15 1.0455 0.0072735 . . 414 ASP N 51417 1 59 . 1 1 75 75 ALA N N 15 1.0352 0.0084078 . . 415 ALA N 51417 1 60 . 1 1 76 76 GLN N N 15 1.0351 0.0091243 . . 416 GLN N 51417 1 61 . 1 1 77 77 GLU N N 15 1.0728 0.011155 . . 417 GLU N 51417 1 62 . 1 1 78 78 PHE N N 15 1.0397 0.011595 . . 418 PHE N 51417 1 63 . 1 1 79 79 GLY N N 15 1.085 0.015165 . . 419 GLY N 51417 1 64 . 1 1 80 80 ALA N N 15 1.115 0.011444 . . 420 ALA N 51417 1 65 . 1 1 81 81 ASP N N 15 1.0449 0.0094021 . . 421 ASP N 51417 1 66 . 1 1 82 82 VAL N N 15 1.0895 0.011901 . . 422 VAL N 51417 1 67 . 1 1 83 83 ARG N N 15 1.0744 0.015079 . . 423 ARG N 51417 1 68 . 1 1 85 85 MET N N 15 1.0524 0.01431 . . 425 MET N 51417 1 69 . 1 1 86 86 PHE N N 15 1.0358 0.014603 . . 426 PHE N 51417 1 70 . 1 1 89 89 CYS N N 15 1.0445 0.01248 . . 429 CYS N 51417 1 71 . 1 1 90 90 TYR N N 15 1.0745 0.037888 . . 430 TYR N 51417 1 72 . 1 1 93 93 ASN N N 15 1.0006 0.020568 . . 433 ASN N 51417 1 73 . 1 1 96 96 ASP N N 15 1.0965 0.012175 . . 436 ASP N 51417 1 74 . 1 1 97 97 HIS N N 15 1.1581 0.0212 . . 437 HIS N 51417 1 75 . 1 1 98 98 GLU N N 15 1.0047 0.012533 . . 438 GLU N 51417 1 76 . 1 1 99 99 VAL N N 15 1.1131 0.051299 . . 439 VAL N 51417 1 77 . 1 1 100 100 VAL N N 15 1.0604 0.012426 . . 440 VAL N 51417 1 78 . 1 1 101 101 ALA N N 15 1.0545 0.018635 . . 441 ALA N 51417 1 79 . 1 1 102 102 MET N N 15 1.0651 0.010771 . . 442 MET N 51417 1 80 . 1 1 104 104 ARG N N 15 1.0347 0.044938 . . 444 ARG N 51417 1 81 . 1 1 105 105 LYS N N 15 1.0525 0.022776 . . 445 LYS N 51417 1 82 . 1 1 106 106 LEU N N 15 1.1054 0.023264 . . 446 LEU N 51417 1 83 . 1 1 107 107 GLN N N 15 1.082 0.024307 . . 447 GLN N 51417 1 84 . 1 1 110 110 PHE N N 15 1.0425 0.012618 . . 450 PHE N 51417 1 85 . 1 1 111 111 GLU N N 15 1.0818 0.021617 . . 451 GLU N 51417 1 86 . 1 1 113 113 ARG N N 15 1.0166 0.019134 . . 453 ARG N 51417 1 87 . 1 1 114 114 PHE N N 15 1.0795 0.024942 . . 454 PHE N 51417 1 88 . 1 1 115 115 ALA N N 15 1.0886 0.010194 . . 455 ALA N 51417 1 89 . 1 1 119 119 ASP N N 15 1.1204 0.0079801 . . 459 ASP N 51417 1 90 . 1 1 120 120 GLU N N 15 1.2569 0.0084162 . . 460 GLU N 51417 1 stop_ save_ save_heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Entry_ID 51417 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Name 'BD2 15N-T1 800' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 7 'T1/R1 relaxation' . . . 51417 2 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 3 $software_3 . . 51417 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 ALA N N 15 0.98052 0.011485 . . 343 ALA N 51417 2 2 . 1 1 5 5 GLU N N 15 1.1617 0.01415 . . 345 GLU N 51417 2 3 . 1 1 6 6 LYS N N 15 1.1909 0.028802 . . 346 LYS N 51417 2 4 . 1 1 7 7 SER N N 15 1.1028 0.069868 . . 347 SER N 51417 2 5 . 1 1 10 10 VAL N N 15 0.9653 0.013327 . . 350 VAL N 51417 2 6 . 1 1 11 11 SER N N 15 0.87729 0.016701 . . 351 SER N 51417 2 7 . 1 1 12 12 GLU N N 15 0.86218 0.041131 . . 352 GLU N 51417 2 8 . 1 1 13 13 GLN N N 15 0.86247 0.025321 . . 353 GLN N 51417 2 9 . 1 1 14 14 LEU N N 15 0.79637 0.013994 . . 354 LEU N 51417 2 10 . 1 1 15 15 LYS N N 15 0.80727 0.011811 . . 355 LYS N 51417 2 11 . 1 1 16 16 CYS N N 15 0.83297 0.01338 . . 356 CYS N 51417 2 12 . 1 1 17 17 CYS N N 15 0.76586 0.016092 . . 357 CYS N 51417 2 13 . 1 1 18 18 SER N N 15 0.76833 0.0098897 . . 358 SER N 51417 2 14 . 1 1 19 19 GLY N N 15 0.84582 0.014768 . . 359 GLY N 51417 2 15 . 1 1 20 20 ILE N N 15 0.81633 0.013519 . . 360 ILE N 51417 2 16 . 1 1 21 21 LEU N N 15 0.80456 0.011905 . . 361 LEU N 51417 2 17 . 1 1 22 22 LYS N N 15 0.7857 0.011507 . . 362 LYS N 51417 2 18 . 1 1 23 23 GLU N N 15 0.82626 0.012058 . . 363 GLU N 51417 2 19 . 1 1 24 24 MET N N 15 0.78077 0.012976 . . 364 MET N 51417 2 20 . 1 1 25 25 PHE N N 15 0.71214 0.0127 . . 365 PHE N 51417 2 21 . 1 1 26 26 ALA N N 15 0.87135 0.010895 . . 366 ALA N 51417 2 22 . 1 1 29 29 HIS N N 15 0.79173 0.01286 . . 369 HIS N 51417 2 23 . 1 1 30 30 ALA N N 15 0.78988 0.012472 . . 370 ALA N 51417 2 24 . 1 1 32 32 TYR N N 15 0.76935 0.029058 . . 372 TYR N 51417 2 25 . 1 1 33 33 ALA N N 15 0.82144 0.020978 . . 373 ALA N 51417 2 26 . 1 1 34 34 TRP N N 15 0.8415 0.01512 . . 374 TRP N 51417 2 27 . 1 1 36 36 PHE N N 15 0.87122 0.016544 . . 376 PHE N 51417 2 28 . 1 1 37 37 TYR N N 15 0.82027 0.014889 . . 377 TYR N 51417 2 29 . 1 1 38 38 LYS N N 15 0.83176 0.012248 . . 378 LYS N 51417 2 30 . 1 1 40 40 VAL N N 15 0.82743 0.007932 . . 380 VAL N 51417 2 31 . 1 1 41 41 ASP N N 15 0.89855 0.0088117 . . 381 ASP N 51417 2 32 . 1 1 42 42 VAL N N 15 0.75463 0.0076899 . . 382 VAL N 51417 2 33 . 1 1 43 43 GLU N N 15 0.8142 0.0078916 . . 383 GLU N 51417 2 34 . 1 1 44 44 ALA N N 15 0.78844 0.0080598 . . 384 ALA N 51417 2 35 . 1 1 45 45 LEU N N 15 0.80203 0.017947 . . 385 LEU N 51417 2 36 . 1 1 46 46 GLY N N 15 0.87339 0.034555 . . 386 GLY N 51417 2 37 . 1 1 47 47 LEU N N 15 0.84352 0.0088509 . . 387 LEU N 51417 2 38 . 1 1 51 51 CYS N N 15 0.8149 0.013862 . . 391 CYS N 51417 2 39 . 1 1 52 52 ASP N N 15 0.80368 0.023934 . . 392 ASP N 51417 2 40 . 1 1 53 53 ILE N N 15 0.80376 0.015249 . . 393 ILE N 51417 2 41 . 1 1 54 54 ILE N N 15 0.77974 0.019046 . . 394 ILE N 51417 2 42 . 1 1 58 58 MET N N 15 0.75347 0.013665 . . 398 MET N 51417 2 43 . 1 1 59 59 ASP N N 15 0.7841 0.0090314 . . 399 ASP N 51417 2 44 . 1 1 60 60 MET N N 15 0.75898 0.011314 . . 400 MET N 51417 2 45 . 1 1 61 61 SER N N 15 0.7369 0.011916 . . 401 SER N 51417 2 46 . 1 1 62 62 THR N N 15 0.75804 0.02319 . . 402 THR N 51417 2 47 . 1 1 63 63 ILE N N 15 0.76723 0.012825 . . 403 ILE N 51417 2 48 . 1 1 64 64 LYS N N 15 0.76538 0.010431 . . 404 LYS N 51417 2 49 . 1 1 65 65 SER N N 15 0.75645 0.010104 . . 405 SER N 51417 2 50 . 1 1 66 66 LYS N N 15 0.81519 0.012889 . . 406 LYS N 51417 2 51 . 1 1 67 67 LEU N N 15 0.77825 0.013661 . . 407 LEU N 51417 2 52 . 1 1 68 68 GLU N N 15 0.79317 0.013227 . . 408 GLU N 51417 2 53 . 1 1 69 69 ALA N N 15 0.79284 0.011665 . . 409 ALA N 51417 2 54 . 1 1 70 70 ARG N N 15 0.88076 0.013161 . . 410 ARG N 51417 2 55 . 1 1 71 71 GLU N N 15 0.84877 0.01273 . . 411 GLU N 51417 2 56 . 1 1 72 72 TYR N N 15 0.81032 0.0098958 . . 412 TYR N 51417 2 57 . 1 1 73 73 ARG N N 15 0.75928 0.01107 . . 413 ARG N 51417 2 58 . 1 1 74 74 ASP N N 15 0.76551 0.00936 . . 414 ASP N 51417 2 59 . 1 1 75 75 ALA N N 15 0.7705 0.010134 . . 415 ALA N 51417 2 60 . 1 1 76 76 GLN N N 15 0.77531 0.01268 . . 416 GLN N 51417 2 61 . 1 1 77 77 GLU N N 15 0.76529 0.012506 . . 417 GLU N 51417 2 62 . 1 1 78 78 PHE N N 15 0.74964 0.013641 . . 418 PHE N 51417 2 63 . 1 1 79 79 GLY N N 15 0.78561 0.019003 . . 419 GLY N 51417 2 64 . 1 1 80 80 ALA N N 15 0.83039 0.012408 . . 420 ALA N 51417 2 65 . 1 1 81 81 ASP N N 15 0.75262 0.010368 . . 421 ASP N 51417 2 66 . 1 1 82 82 VAL N N 15 0.79993 0.012015 . . 422 VAL N 51417 2 67 . 1 1 83 83 ARG N N 15 0.76793 0.016708 . . 423 ARG N 51417 2 68 . 1 1 85 85 MET N N 15 0.75231 0.017149 . . 425 MET N 51417 2 69 . 1 1 86 86 PHE N N 15 0.75194 0.019142 . . 426 PHE N 51417 2 70 . 1 1 89 89 CYS N N 15 0.74351 0.013742 . . 429 CYS N 51417 2 71 . 1 1 90 90 TYR N N 15 0.73472 0.066275 . . 430 TYR N 51417 2 72 . 1 1 93 93 ASN N N 15 0.72046 0.036002 . . 433 ASN N 51417 2 73 . 1 1 96 96 ASP N N 15 0.81204 0.016756 . . 436 ASP N 51417 2 74 . 1 1 97 97 HIS N N 15 0.88273 0.03102 . . 437 HIS N 51417 2 75 . 1 1 98 98 GLU N N 15 0.74729 0.014481 . . 438 GLU N 51417 2 76 . 1 1 99 99 VAL N N 15 0.74589 0.093016 . . 439 VAL N 51417 2 77 . 1 1 100 100 VAL N N 15 0.78845 0.014099 . . 440 VAL N 51417 2 78 . 1 1 101 101 ALA N N 15 0.77711 0.02374 . . 441 ALA N 51417 2 79 . 1 1 102 102 MET N N 15 0.76172 0.012447 . . 442 MET N 51417 2 80 . 1 1 104 104 ARG N N 15 0.80081 0.084565 . . 444 ARG N 51417 2 81 . 1 1 105 105 LYS N N 15 0.73499 0.033099 . . 445 LYS N 51417 2 82 . 1 1 106 106 LEU N N 15 0.76633 0.036198 . . 446 LEU N 51417 2 83 . 1 1 107 107 GLN N N 15 0.77261 0.046023 . . 447 GLN N 51417 2 84 . 1 1 110 110 PHE N N 15 0.76456 0.013964 . . 450 PHE N 51417 2 85 . 1 1 111 111 GLU N N 15 0.77273 0.036934 . . 451 GLU N 51417 2 86 . 1 1 113 113 ARG N N 15 0.71661 0.02958 . . 453 ARG N 51417 2 87 . 1 1 114 114 PHE N N 15 0.76934 0.039254 . . 454 PHE N 51417 2 88 . 1 1 115 115 ALA N N 15 0.79027 0.013022 . . 455 ALA N 51417 2 89 . 1 1 119 119 ASP N N 15 0.92693 0.013006 . . 459 ASP N 51417 2 90 . 1 1 120 120 GLU N N 15 1.1555 0.015161 . . 460 GLU N 51417 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 51417 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'BD2 15N-T2 600' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 8 'T2/R2 relaxation' . . . 51417 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 3 $software_3 . . 51417 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 ALA N N 15 2.0951 0.028997 . . . . 343 ALA N 51417 1 2 . 1 1 5 5 GLU N N 15 2.9079 0.025983 . . . . 345 GLU N 51417 1 3 . 1 1 6 6 LYS N N 15 3.5391 0.076965 . . . . 346 LYS N 51417 1 4 . 1 1 7 7 SER N N 15 4.7442 0.24941 . . . . 347 SER N 51417 1 5 . 1 1 10 10 VAL N N 15 12.2541 0.10523 . . . . 350 VAL N 51417 1 6 . 1 1 11 11 SER N N 15 14.3371 0.167 . . . . 351 SER N 51417 1 7 . 1 1 12 12 GLU N N 15 14.6518 0.3023 . . . . 352 GLU N 51417 1 8 . 1 1 13 13 GLN N N 15 14.8901 0.22363 . . . . 353 GLN N 51417 1 9 . 1 1 14 14 LEU N N 15 14.9385 0.16548 . . . . 354 LEU N 51417 1 10 . 1 1 15 15 LYS N N 15 14.4288 0.15093 . . . . 355 LYS N 51417 1 11 . 1 1 16 16 CYS N N 15 14.7351 0.15282 . . . . 356 CYS N 51417 1 12 . 1 1 17 17 CYS N N 15 14.0838 0.20592 . . . . 357 CYS N 51417 1 13 . 1 1 18 18 SER N N 15 14.4958 0.12333 . . . . 358 SER N 51417 1 14 . 1 1 19 19 GLY N N 15 14.4671 0.14959 . . . . 359 GLY N 51417 1 15 . 1 1 20 20 ILE N N 15 14.3224 0.15519 . . . . 360 ILE N 51417 1 16 . 1 1 21 21 LEU N N 15 14.5511 0.13588 . . . . 361 LEU N 51417 1 17 . 1 1 22 22 LYS N N 15 14.044 0.13693 . . . . 362 LYS N 51417 1 18 . 1 1 23 23 GLU N N 15 13.2842 0.12798 . . . . 363 GLU N 51417 1 19 . 1 1 24 24 MET N N 15 14.7505 0.16107 . . . . 364 MET N 51417 1 20 . 1 1 25 25 PHE N N 15 15.4433 0.16638 . . . . 365 PHE N 51417 1 21 . 1 1 26 26 ALA N N 15 13.9622 0.11538 . . . . 366 ALA N 51417 1 22 . 1 1 29 29 HIS N N 15 13.1732 0.1441 . . . . 369 HIS N 51417 1 23 . 1 1 30 30 ALA N N 15 13.9487 0.12874 . . . . 370 ALA N 51417 1 24 . 1 1 32 32 TYR N N 15 14.5923 0.37598 . . . . 372 TYR N 51417 1 25 . 1 1 33 33 ALA N N 15 13.2804 0.21983 . . . . 373 ALA N 51417 1 26 . 1 1 34 34 TRP N N 15 12.4813 0.14599 . . . . 374 TRP N 51417 1 27 . 1 1 36 36 PHE N N 15 13.0335 0.15329 . . . . 376 PHE N 51417 1 28 . 1 1 37 37 TYR N N 15 13.3131 0.16583 . . . . 377 TYR N 51417 1 29 . 1 1 38 38 LYS N N 15 13.6843 0.12301 . . . . 378 LYS N 51417 1 30 . 1 1 40 40 VAL N N 15 13.2082 0.087419 . . . . 380 VAL N 51417 1 31 . 1 1 41 41 ASP N N 15 12.3102 0.077379 . . . . 381 ASP N 51417 1 32 . 1 1 42 42 VAL N N 15 11.9559 0.085033 . . . . 382 VAL N 51417 1 33 . 1 1 43 43 GLU N N 15 14.1902 0.096485 . . . . 383 GLU N 51417 1 34 . 1 1 44 44 ALA N N 15 12.6024 0.090289 . . . . 384 ALA N 51417 1 35 . 1 1 45 45 LEU N N 15 19.6914 0.25576 . . . . 385 LEU N 51417 1 36 . 1 1 46 46 GLY N N 15 12.481 0.23219 . . . . 386 GLY N 51417 1 37 . 1 1 47 47 LEU N N 15 12.6243 0.088815 . . . . 387 LEU N 51417 1 38 . 1 1 51 51 CYS N N 15 15.8978 0.15003 . . . . 391 CYS N 51417 1 39 . 1 1 52 52 ASP N N 15 13.9176 0.22871 . . . . 392 ASP N 51417 1 40 . 1 1 53 53 ILE N N 15 12.1171 0.1581 . . . . 393 ILE N 51417 1 41 . 1 1 54 54 ILE N N 15 15.5442 0.20806 . . . . 394 ILE N 51417 1 42 . 1 1 58 58 MET N N 15 14.4741 0.15939 . . . . 398 MET N 51417 1 43 . 1 1 59 59 ASP N N 15 13.6709 0.10281 . . . . 399 ASP N 51417 1 44 . 1 1 60 60 MET N N 15 13.6492 0.12018 . . . . 400 MET N 51417 1 45 . 1 1 61 61 SER N N 15 14.5493 0.15786 . . . . 401 SER N 51417 1 46 . 1 1 62 62 THR N N 15 14.7467 0.27184 . . . . 402 THR N 51417 1 47 . 1 1 63 63 ILE N N 15 14.4198 0.14955 . . . . 403 ILE N 51417 1 48 . 1 1 64 64 LYS N N 15 15.299 0.14559 . . . . 404 LYS N 51417 1 49 . 1 1 65 65 SER N N 15 14.4926 0.14005 . . . . 405 SER N 51417 1 50 . 1 1 66 66 LYS N N 15 13.5978 0.13941 . . . . 406 LYS N 51417 1 51 . 1 1 67 67 LEU N N 15 13.7386 0.15048 . . . . 407 LEU N 51417 1 52 . 1 1 68 68 GLU N N 15 15.0973 0.15524 . . . . 408 GLU N 51417 1 53 . 1 1 69 69 ALA N N 15 14.1274 0.14576 . . . . 409 ALA N 51417 1 54 . 1 1 70 70 ARG N N 15 13.0268 0.12331 . . . . 410 ARG N 51417 1 55 . 1 1 71 71 GLU N N 15 13.3612 0.12902 . . . . 411 GLU N 51417 1 56 . 1 1 72 72 TYR N N 15 10.9608 0.086145 . . . . 412 TYR N 51417 1 57 . 1 1 73 73 ARG N N 15 12.4349 0.099361 . . . . 413 ARG N 51417 1 58 . 1 1 74 74 ASP N N 15 12.941 0.097216 . . . . 414 ASP N 51417 1 59 . 1 1 75 75 ALA N N 15 14.5835 0.12482 . . . . 415 ALA N 51417 1 60 . 1 1 76 76 GLN N N 15 13.7644 0.13936 . . . . 416 GLN N 51417 1 61 . 1 1 77 77 GLU N N 15 14.1829 0.15967 . . . . 417 GLU N 51417 1 62 . 1 1 78 78 PHE N N 15 14.7779 0.19187 . . . . 418 PHE N 51417 1 63 . 1 1 79 79 GLY N N 15 16.0412 0.23629 . . . . 419 GLY N 51417 1 64 . 1 1 80 80 ALA N N 15 15.4889 0.17124 . . . . 420 ALA N 51417 1 65 . 1 1 81 81 ASP N N 15 15.5009 0.16663 . . . . 421 ASP N 51417 1 66 . 1 1 82 82 VAL N N 15 15.0656 0.19399 . . . . 422 VAL N 51417 1 67 . 1 1 83 83 ARG N N 15 15.915 0.24589 . . . . 423 ARG N 51417 1 68 . 1 1 85 85 MET N N 15 15.0517 0.22209 . . . . 425 MET N 51417 1 69 . 1 1 86 86 PHE N N 15 17.1051 0.26917 . . . . 426 PHE N 51417 1 70 . 1 1 89 89 CYS N N 15 15.3006 0.19503 . . . . 429 CYS N 51417 1 71 . 1 1 90 90 TYR N N 15 22.8442 0.99159 . . . . 430 TYR N 51417 1 72 . 1 1 93 93 ASN N N 15 16.5555 0.36624 . . . . 433 ASN N 51417 1 73 . 1 1 96 96 ASP N N 15 13.9076 0.16463 . . . . 436 ASP N 51417 1 74 . 1 1 97 97 HIS N N 15 13.5311 0.25377 . . . . 437 HIS N 51417 1 75 . 1 1 98 98 GLU N N 15 15.7168 0.18274 . . . . 438 GLU N 51417 1 76 . 1 1 99 99 VAL N N 15 15.7861 0.77171 . . . . 439 VAL N 51417 1 77 . 1 1 100 100 VAL N N 15 15.9845 0.22119 . . . . 440 VAL N 51417 1 78 . 1 1 101 101 ALA N N 15 14.9945 0.30163 . . . . 441 ALA N 51417 1 79 . 1 1 102 102 MET N N 15 13.7922 0.14017 . . . . 442 MET N 51417 1 80 . 1 1 104 104 ARG N N 15 16.2819 0.69281 . . . . 444 ARG N 51417 1 81 . 1 1 105 105 LYS N N 15 17.6522 0.49708 . . . . 445 LYS N 51417 1 82 . 1 1 106 106 LEU N N 15 16.7668 0.4018 . . . . 446 LEU N 51417 1 83 . 1 1 107 107 GLN N N 15 21.5723 0.68119 . . . . 447 GLN N 51417 1 84 . 1 1 110 110 PHE N N 15 15.4073 0.20286 . . . . 450 PHE N 51417 1 85 . 1 1 111 111 GLU N N 15 19.1069 0.4948 . . . . 451 GLU N 51417 1 86 . 1 1 113 113 ARG N N 15 19.6692 0.4787 . . . . 453 ARG N 51417 1 87 . 1 1 114 114 PHE N N 15 18.5286 0.46875 . . . . 454 PHE N 51417 1 88 . 1 1 115 115 ALA N N 15 13.9624 0.1414 . . . . 455 ALA N 51417 1 89 . 1 1 119 119 ASP N N 15 10.3789 0.072662 . . . . 459 ASP N 51417 1 90 . 1 1 120 120 GLU N N 15 3.9072 0.040066 . . . . 460 GLU N 51417 1 stop_ save_ save_heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Entry_ID 51417 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name 'BD2 15N-T2 800' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 800 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 9 'T2/R2 relaxation' . . . 51417 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 3 $software_3 . . 51417 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 ALA N N 15 2.3545 0.01416 . . . . 343 ALA N 51417 2 2 . 1 1 5 5 GLU N N 15 3.3723 0.015383 . . . . 345 GLU N 51417 2 3 . 1 1 6 6 LYS N N 15 4.0272 0.03684 . . . . 346 LYS N 51417 2 4 . 1 1 7 7 SER N N 15 5.0543 0.13094 . . . . 347 SER N 51417 2 5 . 1 1 10 10 VAL N N 15 15.3068 0.066889 . . . . 350 VAL N 51417 2 6 . 1 1 11 11 SER N N 15 19.4246 0.13018 . . . . 351 SER N 51417 2 7 . 1 1 12 12 GLU N N 15 17.3557 0.277 . . . . 352 GLU N 51417 2 8 . 1 1 13 13 GLN N N 15 18.134 0.1855 . . . . 353 GLN N 51417 2 9 . 1 1 14 14 LEU N N 15 18.1171 0.11798 . . . . 354 LEU N 51417 2 10 . 1 1 15 15 LYS N N 15 17.8362 0.090226 . . . . 355 LYS N 51417 2 11 . 1 1 16 16 CYS N N 15 17.5001 0.091076 . . . . 356 CYS N 51417 2 12 . 1 1 17 17 CYS N N 15 18.3463 0.12754 . . . . 357 CYS N 51417 2 13 . 1 1 18 18 SER N N 15 16.9004 0.076145 . . . . 358 SER N 51417 2 14 . 1 1 19 19 GLY N N 15 17.7737 0.11447 . . . . 359 GLY N 51417 2 15 . 1 1 20 20 ILE N N 15 16.9627 0.099383 . . . . 360 ILE N 51417 2 16 . 1 1 21 21 LEU N N 15 18.2947 0.10934 . . . . 361 LEU N 51417 2 17 . 1 1 22 22 LYS N N 15 18.3016 0.10221 . . . . 362 LYS N 51417 2 18 . 1 1 23 23 GLU N N 15 17.2362 0.099169 . . . . 363 GLU N 51417 2 19 . 1 1 24 24 MET N N 15 18.1403 0.11169 . . . . 364 MET N 51417 2 20 . 1 1 25 25 PHE N N 15 18.1786 0.12198 . . . . 365 PHE N 51417 2 21 . 1 1 26 26 ALA N N 15 16.8742 0.077095 . . . . 366 ALA N 51417 2 22 . 1 1 29 29 HIS N N 15 16.405 0.089953 . . . . 369 HIS N 51417 2 23 . 1 1 30 30 ALA N N 15 17.5999 0.099402 . . . . 370 ALA N 51417 2 24 . 1 1 32 32 TYR N N 15 19.1039 0.27282 . . . . 372 TYR N 51417 2 25 . 1 1 33 33 ALA N N 15 16.6373 0.15948 . . . . 373 ALA N 51417 2 26 . 1 1 34 34 TRP N N 15 16.1467 0.10555 . . . . 374 TRP N 51417 2 27 . 1 1 36 36 PHE N N 15 15.6924 0.12418 . . . . 376 PHE N 51417 2 28 . 1 1 37 37 TYR N N 15 17.2486 0.12319 . . . . 377 TYR N 51417 2 29 . 1 1 38 38 LYS N N 15 16.0697 0.087547 . . . . 378 LYS N 51417 2 30 . 1 1 40 40 VAL N N 15 17.1883 0.06822 . . . . 380 VAL N 51417 2 31 . 1 1 41 41 ASP N N 15 16.7521 0.057958 . . . . 381 ASP N 51417 2 32 . 1 1 42 42 VAL N N 15 14.8602 0.058672 . . . . 382 VAL N 51417 2 33 . 1 1 43 43 GLU N N 15 17.3883 0.066734 . . . . 383 GLU N 51417 2 34 . 1 1 44 44 ALA N N 15 15.4196 0.058369 . . . . 384 ALA N 51417 2 35 . 1 1 45 45 LEU N N 15 26.9501 0.27944 . . . . 385 LEU N 51417 2 36 . 1 1 46 46 GLY N N 15 16.5052 0.22987 . . . . 386 GLY N 51417 2 37 . 1 1 47 47 LEU N N 15 15.157 0.059341 . . . . 387 LEU N 51417 2 38 . 1 1 51 51 CYS N N 15 21.3616 0.1373 . . . . 391 CYS N 51417 2 39 . 1 1 52 52 ASP N N 15 17.6642 0.20536 . . . . 392 ASP N 51417 2 40 . 1 1 53 53 ILE N N 15 14.6827 0.10357 . . . . 393 ILE N 51417 2 41 . 1 1 54 54 ILE N N 15 19.1306 0.18313 . . . . 394 ILE N 51417 2 42 . 1 1 58 58 MET N N 15 17.5179 0.11645 . . . . 398 MET N 51417 2 43 . 1 1 59 59 ASP N N 15 16.7165 0.068987 . . . . 399 ASP N 51417 2 44 . 1 1 60 60 MET N N 15 17.929 0.089715 . . . . 400 MET N 51417 2 45 . 1 1 61 61 SER N N 15 18.4194 0.11106 . . . . 401 SER N 51417 2 46 . 1 1 62 62 THR N N 15 17.6705 0.19273 . . . . 402 THR N 51417 2 47 . 1 1 63 63 ILE N N 15 17.9273 0.10786 . . . . 403 ILE N 51417 2 48 . 1 1 64 64 LYS N N 15 18.7325 0.1027 . . . . 404 LYS N 51417 2 49 . 1 1 65 65 SER N N 15 17.3125 0.082498 . . . . 405 SER N 51417 2 50 . 1 1 66 66 LYS N N 15 17.4468 0.10124 . . . . 406 LYS N 51417 2 51 . 1 1 67 67 LEU N N 15 17.7488 0.11395 . . . . 407 LEU N 51417 2 52 . 1 1 68 68 GLU N N 15 18.2981 0.11828 . . . . 408 GLU N 51417 2 53 . 1 1 69 69 ALA N N 15 16.8673 0.10305 . . . . 409 ALA N 51417 2 54 . 1 1 70 70 ARG N N 15 16.0312 0.091865 . . . . 410 ARG N 51417 2 55 . 1 1 71 71 GLU N N 15 16.1094 0.091189 . . . . 411 GLU N 51417 2 56 . 1 1 72 72 TYR N N 15 13.8825 0.061091 . . . . 412 TYR N 51417 2 57 . 1 1 73 73 ARG N N 15 16.1892 0.078511 . . . . 413 ARG N 51417 2 58 . 1 1 74 74 ASP N N 15 17.3074 0.091107 . . . . 414 ASP N 51417 2 59 . 1 1 75 75 ALA N N 15 18.1485 0.088721 . . . . 415 ALA N 51417 2 60 . 1 1 76 76 GLN N N 15 17.6024 0.1115 . . . . 416 GLN N 51417 2 61 . 1 1 77 77 GLU N N 15 18.35 0.12856 . . . . 417 GLU N 51417 2 62 . 1 1 78 78 PHE N N 15 18.1524 0.12048 . . . . 418 PHE N 51417 2 63 . 1 1 79 79 GLY N N 15 19.1723 0.17884 . . . . 419 GLY N 51417 2 64 . 1 1 80 80 ALA N N 15 19.1545 0.11778 . . . . 420 ALA N 51417 2 65 . 1 1 81 81 ASP N N 15 18.5913 0.10845 . . . . 421 ASP N 51417 2 66 . 1 1 82 82 VAL N N 15 18.6561 0.12177 . . . . 422 VAL N 51417 2 67 . 1 1 83 83 ARG N N 15 19.4658 0.18905 . . . . 423 ARG N 51417 2 68 . 1 1 85 85 MET N N 15 18.9028 0.17146 . . . . 425 MET N 51417 2 69 . 1 1 86 86 PHE N N 15 20.6922 0.21852 . . . . 426 PHE N 51417 2 70 . 1 1 89 89 CYS N N 15 19.2261 0.13786 . . . . 429 CYS N 51417 2 71 . 1 1 90 90 TYR N N 15 30.9221 1.5115 . . . . 430 TYR N 51417 2 72 . 1 1 93 93 ASN N N 15 21.4744 0.42959 . . . . 433 ASN N 51417 2 73 . 1 1 96 96 ASP N N 15 15.9265 0.11669 . . . . 436 ASP N 51417 2 74 . 1 1 97 97 HIS N N 15 17.2787 0.23867 . . . . 437 HIS N 51417 2 75 . 1 1 98 98 GLU N N 15 20.48 0.14117 . . . . 438 GLU N 51417 2 76 . 1 1 99 99 VAL N N 15 21.6809 1.0586 . . . . 439 VAL N 51417 2 77 . 1 1 100 100 VAL N N 15 19.28 0.13425 . . . . 440 VAL N 51417 2 78 . 1 1 101 101 ALA N N 15 19.304 0.23227 . . . . 441 ALA N 51417 2 79 . 1 1 102 102 MET N N 15 17.6999 0.10267 . . . . 442 MET N 51417 2 80 . 1 1 104 104 ARG N N 15 18.6024 0.79628 . . . . 444 ARG N 51417 2 81 . 1 1 105 105 LYS N N 15 23.1963 0.49403 . . . . 445 LYS N 51417 2 82 . 1 1 106 106 LEU N N 15 19.1921 0.37023 . . . . 446 LEU N 51417 2 83 . 1 1 107 107 GLN N N 15 30.8425 1.0622 . . . . 447 GLN N 51417 2 84 . 1 1 110 110 PHE N N 15 20.3224 0.15527 . . . . 450 PHE N 51417 2 85 . 1 1 111 111 GLU N N 15 27.1176 0.6835 . . . . 451 GLU N 51417 2 86 . 1 1 113 113 ARG N N 15 26.5775 0.55254 . . . . 453 ARG N 51417 2 87 . 1 1 114 114 PHE N N 15 22.6966 0.48759 . . . . 454 PHE N 51417 2 88 . 1 1 115 115 ALA N N 15 17.8294 0.11803 . . . . 455 ALA N 51417 2 89 . 1 1 119 119 ASP N N 15 13.5159 0.060893 . . . . 459 ASP N 51417 2 90 . 1 1 120 120 GLU N N 15 4.5646 0.021213 . . . . 460 GLU N 51417 2 stop_ save_ #################################################### # Dipole-CSA cross correlation relaxation values # #################################################### save_dipole_CSA_cross_correlations_1 _Cross_correlation_D_CSA_list.Sf_category dipole_CSA_cross_correlations _Cross_correlation_D_CSA_list.Sf_framecode dipole_CSA_cross_correlations_1 _Cross_correlation_D_CSA_list.Entry_ID 51417 _Cross_correlation_D_CSA_list.ID 1 _Cross_correlation_D_CSA_list.Name 'BD2 15N-DCSA 800' _Cross_correlation_D_CSA_list.Sample_condition_list_ID 1 _Cross_correlation_D_CSA_list.Sample_condition_list_label $sample_conditions_1 _Cross_correlation_D_CSA_list.Spectrometer_frequency_1H 800 _Cross_correlation_D_CSA_list.Val_units s-1 _Cross_correlation_D_CSA_list.Details . _Cross_correlation_D_CSA_list.Text_data_format . _Cross_correlation_D_CSA_list.Text_data . loop_ _Cross_correlation_D_CSA_experiment.Experiment_ID _Cross_correlation_D_CSA_experiment.Experiment_name _Cross_correlation_D_CSA_experiment.Sample_ID _Cross_correlation_D_CSA_experiment.Sample_label _Cross_correlation_D_CSA_experiment.Sample_state _Cross_correlation_D_CSA_experiment.Entry_ID _Cross_correlation_D_CSA_experiment.Cross_correlation_D_CSA_list_ID 12 'transverse cross-correlated dipole/CSA relaxation' . . . 51417 1 stop_ loop_ _Cross_correlation_D_CSA_software.Software_ID _Cross_correlation_D_CSA_software.Software_label _Cross_correlation_D_CSA_software.Method_ID _Cross_correlation_D_CSA_software.Method_label _Cross_correlation_D_CSA_software.Entry_ID _Cross_correlation_D_CSA_software.Cross_correlation_D_CSA_list_ID 3 $software_3 . . 51417 1 stop_ loop_ _Cross_correlation_D_CSA.ID _Cross_correlation_D_CSA.Dipole_assembly_atom_ID_1 _Cross_correlation_D_CSA.Dipole_entity_assembly_ID_1 _Cross_correlation_D_CSA.Dipole_entity_ID_1 _Cross_correlation_D_CSA.Dipole_comp_index_ID_1 _Cross_correlation_D_CSA.Dipole_seq_ID_1 _Cross_correlation_D_CSA.Dipole_comp_ID_1 _Cross_correlation_D_CSA.Dipole_atom_ID_1 _Cross_correlation_D_CSA.Dipole_atom_type_1 _Cross_correlation_D_CSA.Dipole_atom_isotope_number_1 _Cross_correlation_D_CSA.CSA_assembly_atom_ID_1 _Cross_correlation_D_CSA.CSA_entity_assembly_ID_1 _Cross_correlation_D_CSA.CSA_entity_ID_1 _Cross_correlation_D_CSA.CSA_comp_index_ID_1 _Cross_correlation_D_CSA.CSA_seq_ID_1 _Cross_correlation_D_CSA.CSA_comp_ID_1 _Cross_correlation_D_CSA.CSA_atom_ID_1 _Cross_correlation_D_CSA.CSA_atom_type_1 _Cross_correlation_D_CSA.CSA_atom_isotope_number_1 _Cross_correlation_D_CSA.Val _Cross_correlation_D_CSA.Val_err _Cross_correlation_D_CSA.Dipole_resonance_ID_1 _Cross_correlation_D_CSA.CSA_resonance_ID_1 _Cross_correlation_D_CSA.Dipole_auth_entity_assembly_ID_1 _Cross_correlation_D_CSA.Dipole_auth_seq_ID_1 _Cross_correlation_D_CSA.Dipole_auth_comp_ID_1 _Cross_correlation_D_CSA.Dipole_auth_atom_ID_1 _Cross_correlation_D_CSA.CSA_auth_entity_assembly_ID_1 _Cross_correlation_D_CSA.CSA_auth_seq_ID_1 _Cross_correlation_D_CSA.CSA_auth_comp_ID_1 _Cross_correlation_D_CSA.CSA_auth_atom_ID_1 _Cross_correlation_D_CSA.Entry_ID _Cross_correlation_D_CSA.Cross_correlation_D_CSA_list_ID 1 . 1 1 7 7 SER N N 15 1 . 1 7 7 SER N N 15 3.237 0.569 . . . . . . . 347 SER N 51417 1 2 . 1 1 10 10 VAL N N 15 1 . 1 10 10 VAL N N 15 11.094 0.08 . . . . . . . 350 VAL N 51417 1 3 . 1 1 11 11 SER N N 15 1 . 1 11 11 SER N N 15 12.034 0.117 . . . . . . . 351 SER N 51417 1 4 . 1 1 12 12 GLU N N 15 1 . 1 12 12 GLU N N 15 13.376 0.276 . . . . . . . 352 GLU N 51417 1 5 . 1 1 13 13 GLN N N 15 1 . 1 13 13 GLN N N 15 14.396 0.173 . . . . . . . 353 GLN N 51417 1 6 . 1 1 14 14 LEU N N 15 1 . 1 14 14 LEU N N 15 14.86 0.124 . . . . . . . 354 LEU N 51417 1 7 . 1 1 15 15 LYS N N 15 1 . 1 15 15 LYS N N 15 14.989 0.085 . . . . . . . 355 LYS N 51417 1 8 . 1 1 16 16 CYS N N 15 1 . 1 16 16 CYS N N 15 14.316 0.092 . . . . . . . 356 CYS N 51417 1 9 . 1 1 17 17 CYS N N 15 1 . 1 17 17 CYS N N 15 14.554 0.13 . . . . . . . 357 CYS N 51417 1 10 . 1 1 18 18 SER N N 15 1 . 1 18 18 SER N N 15 14.936 0.086 . . . . . . . 358 SER N 51417 1 11 . 1 1 19 19 GLY N N 15 1 . 1 19 19 GLY N N 15 14.241 0.101 . . . . . . . 359 GLY N 51417 1 12 . 1 1 20 20 ILE N N 15 1 . 1 20 20 ILE N N 15 15.13 0.112 . . . . . . . 360 ILE N 51417 1 13 . 1 1 21 21 LEU N N 15 1 . 1 21 21 LEU N N 15 15.594 0.114 . . . . . . . 361 LEU N 51417 1 14 . 1 1 22 22 LYS N N 15 1 . 1 22 22 LYS N N 15 14.372 0.107 . . . . . . . 362 LYS N 51417 1 15 . 1 1 23 23 GLU N N 15 1 . 1 23 23 GLU N N 15 14.983 0.107 . . . . . . . 363 GLU N 51417 1 16 . 1 1 24 24 MET N N 15 1 . 1 24 24 MET N N 15 14.254 0.124 . . . . . . . 364 MET N 51417 1 17 . 1 1 25 25 PHE N N 15 1 . 1 25 25 PHE N N 15 14.124 0.117 . . . . . . . 365 PHE N 51417 1 18 . 1 1 26 26 ALA N N 15 1 . 1 26 26 ALA N N 15 14.134 0.076 . . . . . . . 366 ALA N 51417 1 19 . 1 1 29 29 HIS N N 15 1 . 1 29 29 HIS N N 15 13.384 0.097 . . . . . . . 369 HIS N 51417 1 20 . 1 1 30 30 ALA N N 15 1 . 1 30 30 ALA N N 15 14.878 0.087 . . . . . . . 370 ALA N 51417 1 21 . 1 1 32 32 TYR N N 15 1 . 1 32 32 TYR N N 15 15.032 0.264 . . . . . . . 372 TYR N 51417 1 22 . 1 1 33 33 ALA N N 15 1 . 1 33 33 ALA N N 15 13.53 0.162 . . . . . . . 373 ALA N 51417 1 23 . 1 1 34 34 TRP N N 15 1 . 1 34 34 TRP N N 15 13.069 0.12 . . . . . . . 374 TRP N 51417 1 24 . 1 1 36 36 PHE N N 15 1 . 1 36 36 PHE N N 15 12.47 0.135 . . . . . . . 376 PHE N 51417 1 25 . 1 1 37 37 TYR N N 15 1 . 1 37 37 TYR N N 15 14.36 0.133 . . . . . . . 377 TYR N 51417 1 26 . 1 1 38 38 LYS N N 15 1 . 1 38 38 LYS N N 15 13.479 0.104 . . . . . . . 378 LYS N 51417 1 27 . 1 1 40 40 VAL N N 15 1 . 1 40 40 VAL N N 15 13.383 0.078 . . . . . . . 380 VAL N 51417 1 28 . 1 1 41 41 ASP N N 15 1 . 1 41 41 ASP N N 15 12.252 0.068 . . . . . . . 381 ASP N 51417 1 29 . 1 1 42 42 VAL N N 15 1 . 1 42 42 VAL N N 15 11.479 0.079 . . . . . . . 382 VAL N 51417 1 30 . 1 1 43 43 GLU N N 15 1 . 1 43 43 GLU N N 15 13.81 0.075 . . . . . . . 383 GLU N 51417 1 31 . 1 1 44 44 ALA N N 15 1 . 1 44 44 ALA N N 15 12.808 0.072 . . . . . . . 384 ALA N 51417 1 32 . 1 1 45 45 LEU N N 15 1 . 1 45 45 LEU N N 15 11.435 0.206 . . . . . . . 385 LEU N 51417 1 33 . 1 1 46 46 GLY N N 15 1 . 1 46 46 GLY N N 15 12.435 0.254 . . . . . . . 386 GLY N 51417 1 34 . 1 1 47 47 LEU N N 15 1 . 1 47 47 LEU N N 15 12.342 0.067 . . . . . . . 387 LEU N 51417 1 35 . 1 1 51 51 CYS N N 15 1 . 1 51 51 CYS N N 15 12.139 0.12 . . . . . . . 391 CYS N 51417 1 36 . 1 1 52 52 ASP N N 15 1 . 1 52 52 ASP N N 15 13.092 0.207 . . . . . . . 392 ASP N 51417 1 37 . 1 1 53 53 ILE N N 15 1 . 1 53 53 ILE N N 15 12.027 0.118 . . . . . . . 393 ILE N 51417 1 38 . 1 1 58 58 MET N N 15 1 . 1 58 58 MET N N 15 14.803 0.127 . . . . . . . 398 MET N 51417 1 39 . 1 1 59 59 ASP N N 15 1 . 1 59 59 ASP N N 15 13.932 0.065 . . . . . . . 399 ASP N 51417 1 40 . 1 1 60 60 MET N N 15 1 . 1 60 60 MET N N 15 14.042 0.09 . . . . . . . 400 MET N 51417 1 41 . 1 1 61 61 SER N N 15 1 . 1 61 61 SER N N 15 15.242 0.097 . . . . . . . 401 SER N 51417 1 42 . 1 1 62 62 THR N N 15 1 . 1 62 62 THR N N 15 15.433 0.178 . . . . . . . 402 THR N 51417 1 43 . 1 1 63 63 ILE N N 15 1 . 1 63 63 ILE N N 15 15.775 0.108 . . . . . . . 403 ILE N 51417 1 44 . 1 1 64 64 LYS N N 15 1 . 1 64 64 LYS N N 15 15.292 0.098 . . . . . . . 404 LYS N 51417 1 45 . 1 1 65 65 SER N N 15 1 . 1 65 65 SER N N 15 14.504 0.095 . . . . . . . 405 SER N 51417 1 46 . 1 1 66 66 LYS N N 15 1 . 1 66 66 LYS N N 15 15.399 0.114 . . . . . . . 406 LYS N 51417 1 47 . 1 1 67 67 LEU N N 15 1 . 1 67 67 LEU N N 15 15.05 0.123 . . . . . . . 407 LEU N 51417 1 48 . 1 1 68 68 GLU N N 15 1 . 1 68 68 GLU N N 15 15.1 0.133 . . . . . . . 408 GLU N 51417 1 49 . 1 1 69 69 ALA N N 15 1 . 1 69 69 ALA N N 15 14.415 0.136 . . . . . . . 409 ALA N 51417 1 50 . 1 1 70 70 ARG N N 15 1 . 1 70 70 ARG N N 15 14.286 0.116 . . . . . . . 410 ARG N 51417 1 51 . 1 1 71 71 GLU N N 15 1 . 1 71 71 GLU N N 15 12.739 0.115 . . . . . . . 411 GLU N 51417 1 52 . 1 1 72 72 TYR N N 15 1 . 1 72 72 TYR N N 15 11.795 0.091 . . . . . . . 412 TYR N 51417 1 53 . 1 1 73 73 ARG N N 15 1 . 1 73 73 ARG N N 15 14.327 0.093 . . . . . . . 413 ARG N 51417 1 54 . 1 1 74 74 ASP N N 15 1 . 1 74 74 ASP N N 15 14.114 0.094 . . . . . . . 414 ASP N 51417 1 55 . 1 1 75 75 ALA N N 15 1 . 1 75 75 ALA N N 15 14.745 0.092 . . . . . . . 415 ALA N 51417 1 56 . 1 1 76 76 GLN N N 15 1 . 1 76 76 GLN N N 15 14.421 0.123 . . . . . . . 416 GLN N 51417 1 57 . 1 1 77 77 GLU N N 15 1 . 1 77 77 GLU N N 15 15.574 0.138 . . . . . . . 417 GLU N 51417 1 58 . 1 1 78 78 PHE N N 15 1 . 1 78 78 PHE N N 15 16.111 0.149 . . . . . . . 418 PHE N 51417 1 59 . 1 1 79 79 GLY N N 15 1 . 1 79 79 GLY N N 15 15.238 0.196 . . . . . . . 419 GLY N 51417 1 60 . 1 1 80 80 ALA N N 15 1 . 1 80 80 ALA N N 15 16.337 0.133 . . . . . . . 420 ALA N 51417 1 61 . 1 1 81 81 ASP N N 15 1 . 1 81 81 ASP N N 15 15.592 0.12 . . . . . . . 421 ASP N 51417 1 62 . 1 1 82 82 VAL N N 15 1 . 1 82 82 VAL N N 15 16.264 0.153 . . . . . . . 422 VAL N 51417 1 63 . 1 1 83 83 ARG N N 15 1 . 1 83 83 ARG N N 15 14.912 0.231 . . . . . . . 423 ARG N 51417 1 64 . 1 1 85 85 MET N N 15 1 . 1 85 85 MET N N 15 14.629 0.201 . . . . . . . 425 MET N 51417 1 65 . 1 1 86 86 PHE N N 15 1 . 1 86 86 PHE N N 15 15.924 0.23 . . . . . . . 426 PHE N 51417 1 66 . 1 1 89 89 CYS N N 15 1 . 1 89 89 CYS N N 15 15.98 0.148 . . . . . . . 429 CYS N 51417 1 67 . 1 1 90 90 TYR N N 15 1 . 1 90 90 TYR N N 15 14.726 1.664 . . . . . . . 430 TYR N 51417 1 68 . 1 1 93 93 ASN N N 15 1 . 1 93 93 ASN N N 15 15.461 0.496 . . . . . . . 433 ASN N 51417 1 69 . 1 1 96 96 ASP N N 15 1 . 1 96 96 ASP N N 15 13.086 0.131 . . . . . . . 436 ASP N 51417 1 70 . 1 1 97 97 HIS N N 15 1 . 1 97 97 HIS N N 15 14.542 0.269 . . . . . . . 437 HIS N 51417 1 71 . 1 1 98 98 GLU N N 15 1 . 1 98 98 GLU N N 15 14.272 0.121 . . . . . . . 438 GLU N 51417 1 72 . 1 1 99 99 VAL N N 15 1 . 1 99 99 VAL N N 15 13.616 0.98 . . . . . . . 439 VAL N 51417 1 73 . 1 1 100 100 VAL N N 15 1 . 1 100 100 VAL N N 15 15.351 0.156 . . . . . . . 440 VAL N 51417 1 74 . 1 1 101 101 ALA N N 15 1 . 1 101 101 ALA N N 15 15.338 0.299 . . . . . . . 441 ALA N 51417 1 75 . 1 1 102 102 MET N N 15 1 . 1 102 102 MET N N 15 15.106 0.127 . . . . . . . 442 MET N 51417 1 76 . 1 1 103 103 ALA N N 15 1 . 1 103 103 ALA N N 15 16.119 0.249 . . . . . . . 443 ALA N 51417 1 77 . 1 1 104 104 ARG N N 15 1 . 1 104 104 ARG N N 15 16.207 0.948 . . . . . . . 444 ARG N 51417 1 78 . 1 1 105 105 LYS N N 15 1 . 1 105 105 LYS N N 15 15.662 0.555 . . . . . . . 445 LYS N 51417 1 79 . 1 1 106 106 LEU N N 15 1 . 1 106 106 LEU N N 15 16.157 0.411 . . . . . . . 446 LEU N 51417 1 80 . 1 1 107 107 GLN N N 15 1 . 1 107 107 GLN N N 15 14.646 1.226 . . . . . . . 447 GLN N 51417 1 81 . 1 1 110 110 PHE N N 15 1 . 1 110 110 PHE N N 15 15.697 0.157 . . . . . . . 450 PHE N 51417 1 82 . 1 1 111 111 GLU N N 15 1 . 1 111 111 GLU N N 15 16.781 0.712 . . . . . . . 451 GLU N 51417 1 83 . 1 1 113 113 ARG N N 15 1 . 1 113 113 ARG N N 15 13.54 0.657 . . . . . . . 453 ARG N 51417 1 84 . 1 1 114 114 PHE N N 15 1 . 1 114 114 PHE N N 15 16.387 0.52 . . . . . . . 454 PHE N 51417 1 85 . 1 1 115 115 ALA N N 15 1 . 1 115 115 ALA N N 15 14.722 0.117 . . . . . . . 455 ALA N 51417 1 86 . 1 1 119 119 ASP N N 15 1 . 1 119 119 ASP N N 15 9.255 0.083 . . . . . . . 459 ASP N 51417 1 87 . 1 1 120 120 GLU N N 15 1 . 1 120 120 GLU N N 15 3.315 0.057 . . . . . . . 460 GLU N 51417 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameters_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_1 _Order_parameter_list.Entry_ID 51417 _Order_parameter_list.ID 1 _Order_parameter_list.Name 'BD2 15N-S2' _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units ns _Order_parameter_list.Tau_f_val_units ns _Order_parameter_list.Tau_s_val_units ns _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details 'Standard relax MF suite' _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $software_3 . . 51417 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 3 3 ALA N N 15 0.069567 0.00091118 . . 2.684e-11 2.8278e-12 2.684e-11 2.8278e-12 . . 0.53167 0.01058 0.13085 0.0027895 . . . . . . . . 343 ALA N 51417 1 2 . 1 1 5 5 GLU N N 15 0.11488 0.00098044 . . 2.4425e-11 2.6528e-12 2.4425e-11 2.6528e-12 . . 0.60821 0.0085324 0.18889 0.0029708 . . . . . . . . 345 GLU N 51417 1 3 . 1 1 6 6 LYS N N 15 0.13524 0.00268 . . 3.6187e-11 3.7552e-12 3.6187e-11 3.7552e-12 . . 0.58031 0.014231 0.23304 0.0067936 . . . . . . . . 346 LYS N 51417 1 4 . 1 1 7 7 SER N N 15 0.2113 0.0091107 . . 3.0925e-11 7.3888e-12 3.0925e-11 7.3888e-12 . . 0.54805 0.031215 0.38555 0.023381 . . . . . . . . 347 SER N 51417 1 5 . 1 1 10 10 VAL N N 15 0.66778 0.018338 . . . . . . . . 0.81264 0.011409 0.82175 0.012184 . . . . . . . . 350 VAL N 51417 1 6 . 1 1 11 11 SER N N 15 0.63329 0.032701 . . . . . . . . 0.7499 0.021104 0.84449 0.02097 . . . . . . . . 351 SER N 51417 1 7 . 1 1 12 12 GLU N N 15 0.85996 0.018588 1.4679e-11 5.3437e-12 . . . . . . . . . . . . . . . . . . 352 GLU N 51417 1 8 . 1 1 13 13 GLN N N 15 0.81122 0.028505 . . . . . . . . 0.84091 0.042489 0.96469 0.033174 . . . . . . . . 353 GLN N 51417 1 9 . 1 1 14 14 LEU N N 15 0.83231 0.0076442 . . . . . . . . . . . . . . . . . . . . 354 LEU N 51417 1 10 . 1 1 15 15 LYS N N 15 0.82846 0.0066355 . . . . . . . . . . . . . . . . . . . . 355 LYS N 51417 1 11 . 1 1 16 16 CYS N N 15 0.8349 0.0072545 2.8996e-12 1.6978e-12 . . . . . . . . . . . . . . . . . . 356 CYS N 51417 1 12 . 1 1 17 17 CYS N N 15 0.79184 0.00907 . . . . . . . . . . . . . . . . . . . . 357 CYS N 51417 1 13 . 1 1 18 18 SER N N 15 0.80182 0.0052113 . . . . . . . . . . . . . . . . . . . . 358 SER N 51417 1 14 . 1 1 19 19 GLY N N 15 0.89348 0.007249 . . . . . . . . . . . . . . . . . . . . 359 GLY N 51417 1 15 . 1 1 20 20 ILE N N 15 0.8148 0.0070148 . . . . . . . . . . . . . . . . . . . . 360 ILE N 51417 1 16 . 1 1 21 21 LEU N N 15 0.84499 0.0061532 . . . . . . . . . . . . . . . . . . . . 361 LEU N 51417 1 17 . 1 1 22 22 LYS N N 15 0.83767 0.0062628 . . . . . . . . . . . . . . . . . . . . 362 LYS N 51417 1 18 . 1 1 23 23 GLU N N 15 0.83886 0.0065632 . . . . . . . . . . . . . . . . . . . . 363 GLU N 51417 1 19 . 1 1 24 24 MET N N 15 0.80348 0.0069206 . . . . . . . . . . . . . . . . . . . . 364 MET N 51417 1 20 . 1 1 25 25 PHE N N 15 0.78601 0.007027 . . . . . . . . . . . . . . . . . . . . 365 PHE N 51417 1 21 . 1 1 26 26 ALA N N 15 0.87375 0.0057188 . . . . . . . . . . . . . . . . . . . . 366 ALA N 51417 1 22 . 1 1 29 29 HIS N N 15 0.73188 0.042854 . . . . . . . . 0.78279 0.022677 0.93497 0.033974 . . . . . . . . 369 HIS N 51417 1 23 . 1 1 30 30 ALA N N 15 0.82273 0.0068932 . . . . . . . . . . . . . . . . . . . . 370 ALA N 51417 1 24 . 1 1 32 32 TYR N N 15 0.80866 0.016814 . . . . . . . . . . . . . . . . . . . . 372 TYR N 51417 1 25 . 1 1 33 33 ALA N N 15 0.81999 0.011474 . . . . . . . . . . . . . . . . . . . . 373 ALA N 51417 1 26 . 1 1 34 34 TRP N N 15 0.83928 0.0076396 . . . . . . . . . . . . . . . . . . . . 374 TRP N 51417 1 27 . 1 1 36 36 PHE N N 15 0.86923 0.0074551 . . . . . . . . . . . . . . . . . . . . 376 PHE N 51417 1 28 . 1 1 37 37 TYR N N 15 0.819 0.0079793 . . . . . . . . . . . . . . . . . . . . 377 TYR N 51417 1 29 . 1 1 38 38 LYS N N 15 0.82557 0.0057214 . . . . . . . . . . . . . . . . . . . . 378 LYS N 51417 1 30 . 1 1 40 40 VAL N N 15 0.71116 0.015811 . . . . . . . . 0.78525 0.00997 0.90565 0.009263 . . . . . . . . 380 VAL N 51417 1 31 . 1 1 41 41 ASP N N 15 0.63003 0.015443 . . . . . . . . 0.76283 0.0094504 0.82592 0.010637 . . . . . . . . 381 ASP N 51417 1 32 . 1 1 42 42 VAL N N 15 0.67344 0.0098985 . . . . . . . . 0.75359 0.0065279 0.89365 0.0064148 . . . . . . . . 382 VAL N 51417 1 33 . 1 1 43 43 GLU N N 15 0.75771 0.015747 . . . . . . . . 0.82232 0.010025 0.92143 0.0086265 . . . . . . . . 383 GLU N 51417 1 34 . 1 1 44 44 ALA N N 15 0.70961 0.013901 . . . . . . . . 0.77611 0.0086194 0.91431 0.0084352 . . . . . . . . 384 ALA N 51417 1 35 . 1 1 45 45 LEU N N 15 0.76332 0.023981 . . . . . . . . 0.82068 0.015555 0.9301 0.013451 . . . . . . . . 385 LEU N 51417 1 36 . 1 1 46 46 GLY N N 15 0.61708 0.051906 . . . . . . . . 0.73777 0.032601 0.83641 0.036245 . . . . . . . . 386 GLY N 51417 1 37 . 1 1 47 47 LEU N N 15 0.75891 0.01506 . . . . . . . . 0.81776 0.0095994 0.92803 0.0083639 . . . . . . . . 387 LEU N 51417 1 38 . 1 1 51 51 CYS N N 15 0.73611 0.026448 . . . . . . . . 0.79296 0.016737 0.9283 0.014705 . . . . . . . . 391 CYS N 51417 1 39 . 1 1 52 52 ASP N N 15 0.78115 0.010298 6.437e-12 2.064e-12 . . . . . . . . . . . . . . . . . . 392 ASP N 51417 1 40 . 1 1 53 53 ILE N N 15 0.78935 0.0080015 1.5319e-11 1.6479e-12 . . . . . . . . . . . . . . . . . . 393 ILE N 51417 1 41 . 1 1 54 54 ILE N N 15 0.84154 0.0084015 7.269e-12 2.2336e-12 . . . . . . . . . . . . . . . . . . 394 ILE N 51417 1 42 . 1 1 58 58 MET N N 15 0.77323 0.0069242 . . . . . . . . . . . . . . . . . . . . 398 MET N 51417 1 43 . 1 1 59 59 ASP N N 15 0.8213 0.005094 . . . . . . . . . . . . . . . . . . . . 399 ASP N 51417 1 44 . 1 1 60 60 MET N N 15 0.80794 0.0062193 . . . . . . . . . . . . . . . . . . . . 400 MET N 51417 1 45 . 1 1 61 61 SER N N 15 0.79581 0.0064122 . . . . . . . . . . . . . . . . . . . . 401 SER N 51417 1 46 . 1 1 62 62 THR N N 15 0.7913 0.011636 . . . . . . . . . . . . . . . . . . . . 402 THR N 51417 1 47 . 1 1 63 63 ILE N N 15 0.80047 0.0067466 . . . . . . . . . . . . . . . . . . . . 403 ILE N 51417 1 48 . 1 1 64 64 LYS N N 15 0.85054 0.0059627 . . . . . . . . . . . . . . . . . . . . 404 LYS N 51417 1 49 . 1 1 65 65 SER N N 15 0.83203 0.00574 . . . . . . . . . . . . . . . . . . . . 405 SER N 51417 1 50 . 1 1 66 66 LYS N N 15 0.84648 0.0066606 . . . . . . . . . . . . . . . . . . . . 406 LYS N 51417 1 51 . 1 1 67 67 LEU N N 15 0.828 0.0066446 . . . . . . . . . . . . . . . . . . . . 407 LEU N 51417 1 52 . 1 1 68 68 GLU N N 15 0.81491 0.025418 . . . . . . . . 0.83147 0.045451 0.98009 0.035696 . . . . . . . . 408 GLU N 51417 1 53 . 1 1 69 69 ALA N N 15 0.81699 0.025786 . . . . . . . . 0.83149 0.056754 0.98255 0.045754 . . . . . . . . 409 ALA N 51417 1 54 . 1 1 70 70 ARG N N 15 0.75617 0.041379 . . . . . . . . 0.82464 0.017709 0.91697 0.033855 . . . . . . . . 410 ARG N 51417 1 55 . 1 1 71 71 GLU N N 15 0.7967 0.028152 . . . . . . . . 0.82452 0.029324 0.96626 0.021949 . . . . . . . . 411 GLU N 51417 1 56 . 1 1 72 72 TYR N N 15 0.63041 0.018765 . . . . . . . . 0.71342 0.011617 0.88365 0.012707 . . . . . . . . 412 TYR N 51417 1 57 . 1 1 73 73 ARG N N 15 0.59328 0.023329 . . . . . . . . 0.68942 0.013789 0.86054 0.017156 . . . . . . . . 413 ARG N 51417 1 58 . 1 1 74 74 ASP N N 15 0.54539 0.025052 . . . . . . . . 0.66624 0.014127 0.8186 0.020866 . . . . . . . . 414 ASP N 51417 1 59 . 1 1 75 75 ALA N N 15 0.75426 0.023199 . . . . . . . . 0.79181 0.017658 0.95258 0.01302 . . . . . . . . 415 ALA N 51417 1 60 . 1 1 76 76 GLN N N 15 0.68901 0.027376 . . . . . . . . 0.74819 0.017767 0.9209 0.01553 . . . . . . . . 416 GLN N 51417 1 61 . 1 1 77 77 GLU N N 15 0.82822 0.0069427 . . . . . . . . . . . . . . . . . . . . 417 GLU N 51417 1 62 . 1 1 78 78 PHE N N 15 0.83287 0.0081673 . . . . . . . . . . . . . . . . . . . . 418 PHE N 51417 1 63 . 1 1 79 79 GLY N N 15 0.87263 0.010164 . . . . . . . . . . . . . . . . . . . . 419 GLY N 51417 1 64 . 1 1 80 80 ALA N N 15 0.85881 0.0072659 . . . . . . . . . . . . . . . . . . . . 420 ALA N 51417 1 65 . 1 1 81 81 ASP N N 15 0.82248 0.0061614 . . . . . . . . . . . . . . . . . . . . 421 ASP N 51417 1 66 . 1 1 82 82 VAL N N 15 0.87496 0.0072987 . . . . . . . . . . . . . . . . . . . . 422 VAL N 51417 1 67 . 1 1 83 83 ARG N N 15 0.83553 0.0093398 . . . . . . . . . . . . . . . . . . . . 423 ARG N 51417 1 68 . 1 1 85 85 MET N N 15 0.83795 0.009143 . . . . . . . . . . . . . . . . . . . . 425 MET N 51417 1 69 . 1 1 86 86 PHE N N 15 0.835 0.010167 . . . . . . . . . . . . . . . . . . . . 426 PHE N 51417 1 70 . 1 1 89 89 CYS N N 15 0.83304 0.008814 . . . . . . . . . . . . . . . . . . . . 429 CYS N 51417 1 71 . 1 1 90 90 TYR N N 15 0.85203 0.027289 . . . . . . . . . . . . . . . . . . . . 430 TYR N 51417 1 72 . 1 1 93 93 ASN N N 15 0.79942 0.014713 . . . . . . . . . . . . . . . . . . . . 433 ASN N 51417 1 73 . 1 1 96 96 ASP N N 15 0.83852 0.0075456 . . . . . . . . . . . . . . . . . . . . 436 ASP N 51417 1 74 . 1 1 97 97 HIS N N 15 0.72255 0.074145 . . . . . . . . 0.77487 0.051333 0.93248 0.056528 . . . . . . . . 437 HIS N 51417 1 75 . 1 1 98 98 GLU N N 15 0.73415 0.04032 . . . . . . . . 0.7642 0.052057 0.96068 0.038349 . . . . . . . . 438 GLU N 51417 1 76 . 1 1 99 99 VAL N N 15 0.85167 0.037773 . . . . . . . . . . . . . . . . . . . . 439 VAL N 51417 1 77 . 1 1 100 100 VAL N N 15 0.85668 0.0083693 5.4179e-12 2.2556e-12 . . . . . . . . . . . . . . . . . . 440 VAL N 51417 1 78 . 1 1 101 101 ALA N N 15 0.80436 0.012913 6.6517e-12 2.5308e-12 . . . . . . . . . . . . . . . . . . 441 ALA N 51417 1 79 . 1 1 102 102 MET N N 15 0.80821 0.0068101 . . . . . . . . . . . . . . . . . . . . 442 MET N 51417 1 80 . 1 1 104 104 ARG N N 15 0.84089 0.032036 . . . . . . . . . . . . . . . . . . . . 444 ARG N 51417 1 81 . 1 1 105 105 LYS N N 15 0.79715 0.015455 . . . . . . . . . . . . . . . . . . . . 445 LYS N 51417 1 82 . 1 1 106 106 LEU N N 15 0.87144 0.016662 . . . . . . . . . . . . . . . . . . . . 446 LEU N 51417 1 83 . 1 1 107 107 GLN N N 15 0.85349 0.017364 . . . . . . . . . . . . . . . . . . . . 447 GLN N 51417 1 84 . 1 1 110 110 PHE N N 15 0.83627 0.0078312 . . . . . . . . . . . . . . . . . . . . 450 PHE N 51417 1 85 . 1 1 111 111 GLU N N 15 0.84779 0.015833 . . . . . . . . . . . . . . . . . . . . 451 GLU N 51417 1 86 . 1 1 113 113 ARG N N 15 0.80143 0.014341 6.0512e-12 2.4979e-12 . . . . . . . . . . . . . . . . . . 453 ARG N 51417 1 87 . 1 1 114 114 PHE N N 15 0.86464 0.01956 . . . . . . . . . . . . . . . . . . . . 454 PHE N 51417 1 88 . 1 1 115 115 ALA N N 15 0.81999 0.0063819 3.6259e-12 1.3411e-12 . . . . . . . . . . . . . . . . . . 455 ALA N 51417 1 89 . 1 1 119 119 ASP N N 15 0.53278 0.013656 . . . . . . . . 0.75683 0.0089954 0.70396 0.010515 . . . . . . . . 459 ASP N 51417 1 90 . 1 1 120 120 GLU N N 15 0.17564 0.0015543 . . 4.1366e-11 1.8324e-12 4.1366e-11 1.8324e-12 . . 0.53779 0.008172 0.32659 0.0044118 . . . . . . . . 460 GLU N 51417 1 stop_ save_