data_51414 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51414 _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 . . . . 51414 2 Bobby Romel . . . . 51414 3 Liz Flavell . . . . 51414 4 Alexander Milbradt . G. . . 51414 5 Geoff Holdgate . A. . . 51414 6 Kevin Embrey . J. . . 51414 7 Mikael Akke . . . . 51414 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51414 heteronucl_NOEs 2 51414 heteronucl_T1_relaxation 2 51414 heteronucl_T2_relaxation 2 51414 order_parameters 1 51414 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 103 51414 '1H chemical shifts' 103 51414 'T1 relaxation values' 194 51414 'T2 relaxation values' 194 51414 'dipole-CSA cross correlation relaxation values' 93 51414 'heteronuclear NOE values' 194 51414 'order parameters' 97 51414 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' 51414 1 . . 2022-10-11 2022-04-26 original author 'original release' 51414 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' 51414 BMRB 51415 'H4Kac bound Bromodomain 1 (BD1) of BRD4' 51414 BMRB 51416 'apo Bromodomain 1 (BD1) of BRD4' 51414 BMRB 51417 'apo Bromodomain 2 (BD2) of BRD4' 51414 BMRB 51418 'apo Bromodomain 1 (BD1), linker, Bromodomain 2 (BD2) of BRD4' 51414 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51414 _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. . . . 51414 1 2 Romel Bobby R. . . . 51414 1 3 Liz Flavell L. . . . 51414 1 4 Alexander Milbradt A. G. . . 51414 1 5 Geoffrey Holdgate G. A. . . 51414 1 6 Kevin Embrey K. J. . . 51414 1 7 Mikael Akke M. . . . 51414 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51414 _Assembly.ID 1 _Assembly.Name 'H4Kac bound Bromodomain 2 (BD2) of BRD4' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 15503 _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 . . . 51414 1 2 H4Kac 2 $entity_2 . . no native no no . . . 51414 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51414 _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 . 51414 1 2 342 PRO . 51414 1 3 343 ALA . 51414 1 4 344 PRO . 51414 1 5 345 GLU . 51414 1 6 346 LYS . 51414 1 7 347 SER . 51414 1 8 348 SER . 51414 1 9 349 LYS . 51414 1 10 350 VAL . 51414 1 11 351 SER . 51414 1 12 352 GLU . 51414 1 13 353 GLN . 51414 1 14 354 LEU . 51414 1 15 355 LYS . 51414 1 16 356 CYS . 51414 1 17 357 CYS . 51414 1 18 358 SER . 51414 1 19 359 GLY . 51414 1 20 360 ILE . 51414 1 21 361 LEU . 51414 1 22 362 LYS . 51414 1 23 363 GLU . 51414 1 24 364 MET . 51414 1 25 365 PHE . 51414 1 26 366 ALA . 51414 1 27 367 LYS . 51414 1 28 368 LYS . 51414 1 29 369 HIS . 51414 1 30 370 ALA . 51414 1 31 371 ALA . 51414 1 32 372 TYR . 51414 1 33 373 ALA . 51414 1 34 374 TRP . 51414 1 35 375 PRO . 51414 1 36 376 PHE . 51414 1 37 377 TYR . 51414 1 38 378 LYS . 51414 1 39 379 PRO . 51414 1 40 380 VAL . 51414 1 41 381 ASP . 51414 1 42 382 VAL . 51414 1 43 383 GLU . 51414 1 44 384 ALA . 51414 1 45 385 LEU . 51414 1 46 386 GLY . 51414 1 47 387 LEU . 51414 1 48 388 HIS . 51414 1 49 389 ASP . 51414 1 50 390 TYR . 51414 1 51 391 CYS . 51414 1 52 392 ASP . 51414 1 53 393 ILE . 51414 1 54 394 ILE . 51414 1 55 395 LYS . 51414 1 56 396 HIS . 51414 1 57 397 PRO . 51414 1 58 398 MET . 51414 1 59 399 ASP . 51414 1 60 400 MET . 51414 1 61 401 SER . 51414 1 62 402 THR . 51414 1 63 403 ILE . 51414 1 64 404 LYS . 51414 1 65 405 SER . 51414 1 66 406 LYS . 51414 1 67 407 LEU . 51414 1 68 408 GLU . 51414 1 69 409 ALA . 51414 1 70 410 ARG . 51414 1 71 411 GLU . 51414 1 72 412 TYR . 51414 1 73 413 ARG . 51414 1 74 414 ASP . 51414 1 75 415 ALA . 51414 1 76 416 GLN . 51414 1 77 417 GLU . 51414 1 78 418 PHE . 51414 1 79 419 GLY . 51414 1 80 420 ALA . 51414 1 81 421 ASP . 51414 1 82 422 VAL . 51414 1 83 423 ARG . 51414 1 84 424 LEU . 51414 1 85 425 MET . 51414 1 86 426 PHE . 51414 1 87 427 SER . 51414 1 88 428 ASN . 51414 1 89 429 CYS . 51414 1 90 430 TYR . 51414 1 91 431 LYS . 51414 1 92 432 TYR . 51414 1 93 433 ASN . 51414 1 94 434 PRO . 51414 1 95 435 PRO . 51414 1 96 436 ASP . 51414 1 97 437 HIS . 51414 1 98 438 GLU . 51414 1 99 439 VAL . 51414 1 100 440 VAL . 51414 1 101 441 ALA . 51414 1 102 442 MET . 51414 1 103 443 ALA . 51414 1 104 444 ARG . 51414 1 105 445 LYS . 51414 1 106 446 LEU . 51414 1 107 447 GLN . 51414 1 108 448 ASP . 51414 1 109 449 VAL . 51414 1 110 450 PHE . 51414 1 111 451 GLU . 51414 1 112 452 MET . 51414 1 113 453 ARG . 51414 1 114 454 PHE . 51414 1 115 455 ALA . 51414 1 116 456 LYS . 51414 1 117 457 MET . 51414 1 118 458 PRO . 51414 1 119 459 ASP . 51414 1 120 460 GLU . 51414 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 51414 1 . PRO 2 2 51414 1 . ALA 3 3 51414 1 . PRO 4 4 51414 1 . GLU 5 5 51414 1 . LYS 6 6 51414 1 . SER 7 7 51414 1 . SER 8 8 51414 1 . LYS 9 9 51414 1 . VAL 10 10 51414 1 . SER 11 11 51414 1 . GLU 12 12 51414 1 . GLN 13 13 51414 1 . LEU 14 14 51414 1 . LYS 15 15 51414 1 . CYS 16 16 51414 1 . CYS 17 17 51414 1 . SER 18 18 51414 1 . GLY 19 19 51414 1 . ILE 20 20 51414 1 . LEU 21 21 51414 1 . LYS 22 22 51414 1 . GLU 23 23 51414 1 . MET 24 24 51414 1 . PHE 25 25 51414 1 . ALA 26 26 51414 1 . LYS 27 27 51414 1 . LYS 28 28 51414 1 . HIS 29 29 51414 1 . ALA 30 30 51414 1 . ALA 31 31 51414 1 . TYR 32 32 51414 1 . ALA 33 33 51414 1 . TRP 34 34 51414 1 . PRO 35 35 51414 1 . PHE 36 36 51414 1 . TYR 37 37 51414 1 . LYS 38 38 51414 1 . PRO 39 39 51414 1 . VAL 40 40 51414 1 . ASP 41 41 51414 1 . VAL 42 42 51414 1 . GLU 43 43 51414 1 . ALA 44 44 51414 1 . LEU 45 45 51414 1 . GLY 46 46 51414 1 . LEU 47 47 51414 1 . HIS 48 48 51414 1 . ASP 49 49 51414 1 . TYR 50 50 51414 1 . CYS 51 51 51414 1 . ASP 52 52 51414 1 . ILE 53 53 51414 1 . ILE 54 54 51414 1 . LYS 55 55 51414 1 . HIS 56 56 51414 1 . PRO 57 57 51414 1 . MET 58 58 51414 1 . ASP 59 59 51414 1 . MET 60 60 51414 1 . SER 61 61 51414 1 . THR 62 62 51414 1 . ILE 63 63 51414 1 . LYS 64 64 51414 1 . SER 65 65 51414 1 . LYS 66 66 51414 1 . LEU 67 67 51414 1 . GLU 68 68 51414 1 . ALA 69 69 51414 1 . ARG 70 70 51414 1 . GLU 71 71 51414 1 . TYR 72 72 51414 1 . ARG 73 73 51414 1 . ASP 74 74 51414 1 . ALA 75 75 51414 1 . GLN 76 76 51414 1 . GLU 77 77 51414 1 . PHE 78 78 51414 1 . GLY 79 79 51414 1 . ALA 80 80 51414 1 . ASP 81 81 51414 1 . VAL 82 82 51414 1 . ARG 83 83 51414 1 . LEU 84 84 51414 1 . MET 85 85 51414 1 . PHE 86 86 51414 1 . SER 87 87 51414 1 . ASN 88 88 51414 1 . CYS 89 89 51414 1 . TYR 90 90 51414 1 . LYS 91 91 51414 1 . TYR 92 92 51414 1 . ASN 93 93 51414 1 . PRO 94 94 51414 1 . PRO 95 95 51414 1 . ASP 96 96 51414 1 . HIS 97 97 51414 1 . GLU 98 98 51414 1 . VAL 99 99 51414 1 . VAL 100 100 51414 1 . ALA 101 101 51414 1 . MET 102 102 51414 1 . ALA 103 103 51414 1 . ARG 104 104 51414 1 . LYS 105 105 51414 1 . LEU 106 106 51414 1 . GLN 107 107 51414 1 . ASP 108 108 51414 1 . VAL 109 109 51414 1 . PHE 110 110 51414 1 . GLU 111 111 51414 1 . MET 112 112 51414 1 . ARG 113 113 51414 1 . PHE 114 114 51414 1 . ALA 115 115 51414 1 . LYS 116 116 51414 1 . MET 117 117 51414 1 . PRO 118 118 51414 1 . ASP 119 119 51414 1 . GLU 120 120 51414 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51414 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; SGRGXGGXGLGXGGAX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 ; Tetra-acetylated histone 4 (H4) tail, comprising residues 1-16 of H4 with Ne-acetylation at K5, K8, K12, and K16 (denoted H4-Kac5Kac8Kac12Kac16). ; _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 . SER . 51414 2 2 . GLY . 51414 2 3 . ARG . 51414 2 4 . GLY . 51414 2 5 . ALY . 51414 2 6 . GLY . 51414 2 7 . GLY . 51414 2 8 . ALY . 51414 2 9 . GLY . 51414 2 10 . LEU . 51414 2 11 . GLY . 51414 2 12 . ALY . 51414 2 13 . GLY . 51414 2 14 . GLY . 51414 2 15 . ALA . 51414 2 16 . ALY . 51414 2 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 . SER 1 1 51414 2 . GLY 2 2 51414 2 . ARG 3 3 51414 2 . GLY 4 4 51414 2 . ALY 5 5 51414 2 . GLY 6 6 51414 2 . GLY 7 7 51414 2 . ALY 8 8 51414 2 . GLY 9 9 51414 2 . LEU 10 10 51414 2 . GLY 11 11 51414 2 . ALY 12 12 51414 2 . GLY 13 13 51414 2 . GLY 14 14 51414 2 . ALA 15 15 51414 2 . ALY 16 16 51414 2 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 51414 _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 . . . . . . . . . . . . . 51414 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 51414 _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 . . . 51414 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ALY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ALY _Chem_comp.Entry_ID 51414 _Chem_comp.ID ALY _Chem_comp.Provenance PDB _Chem_comp.Name N(6)-ACETYLLYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ALY _Chem_comp.PDB_code ALY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code ALY _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H16 N2 O3' _Chem_comp.Formula_weight 188.224 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E6I _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 51414 ALY CC(=O)NCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51414 ALY CC(=O)NCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 51414 ALY CC(=O)NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 51414 ALY DTERQYGMUDWYAZ-ZETCQYMHSA-N InChIKey InChI 1.03 51414 ALY InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 InChI InChI 1.03 51414 ALY O=C(NCCCCC(N)C(=O)O)C SMILES ACDLabs 10.04 51414 ALY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-6-acetamido-2-amino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51414 ALY N~6~-acetyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 51414 ALY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OH OH OH OH . O . . N 0 . . . 1 N N . . . . 9.990 . 20.290 . -7.423 . 1.006 -0.557 4.738 1 . 51414 ALY CH CH CH CH . C . . N 0 . . . 1 N N . . . . 11.031 . 21.048 . -7.196 . -0.053 0.007 4.572 2 . 51414 ALY CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . 11.087 . 21.981 . -6.014 . -0.861 0.460 5.761 3 . 51414 ALY NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . 12.165 . 21.027 . -8.042 . -0.509 0.231 3.324 4 . 51414 ALY CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.999 . 20.068 . -9.164 . 0.275 -0.208 2.167 5 . 51414 ALY CD CD CD CD . C . . N 0 . . . 1 N N . . . . 11.485 . 20.768 . -10.423 . -0.461 0.164 0.879 6 . 51414 ALY CG CG CG CG . C . . N 0 . . . 1 N N . . . . 11.544 . 19.848 . -11.637 . 0.358 -0.294 -0.327 7 . 51414 ALY CB CB CB CB . C . . N 0 . . . 1 N N . . . . 12.935 . 19.885 . -12.249 . -0.377 0.078 -1.615 8 . 51414 ALY CA CA CA CA . C . . S 0 . . . 1 N N . . . . 13.188 . 18.796 . -13.285 . 0.442 -0.381 -2.823 9 . 51414 ALY N N N N . N . . N 0 . . . 1 N N . . . . 14.473 . 19.072 . -13.889 . 1.755 0.276 -2.802 10 . 51414 ALY C C C C . C . . N 0 . . . 1 N N . . . . 12.124 . 18.861 . -14.337 . -0.283 -0.013 -4.092 11 . 51414 ALY O O O O . O . . N 0 . . . 1 N N . . . . 12.100 . 19.891 . -15.140 . -0.079 1.056 -4.616 12 . 51414 ALY OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 11.219 . 17.899 . -14.413 . -1.155 -0.873 -4.640 13 . 51414 ALY HH31 HH31 HH31 1HH3 . H . . N 0 . . . 0 N N . . . . 11.974 . 22.627 . -5.820 . -0.336 0.194 6.679 14 . 51414 ALY HH32 HH32 HH32 2HH3 . H . . N 0 . . . 0 N N . . . . 10.187 . 22.638 . -6.054 . -0.994 1.541 5.719 15 . 51414 ALY HH33 HH33 HH33 3HH3 . H . . N 0 . . . 0 N N . . . . 10.894 . 21.380 . -5.094 . -1.835 -0.027 5.746 16 . 51414 ALY HZ HZ HZ HNZ . H . . N 0 . . . 1 N N . . . . 12.980 . 21.615 . -7.868 . -1.357 0.683 3.191 17 . 51414 ALY HE3 HE3 HE3 1HCE . H . . N 0 . . . 1 N N . . . . 12.940 . 19.505 . -9.364 . 1.250 0.278 2.183 18 . 51414 ALY HE2 HE2 HE2 2HCE . H . . N 0 . . . 1 N N . . . . 11.345 . 19.211 . -8.876 . 0.409 -1.289 2.209 19 . 51414 ALY HD3 HD3 HD3 1HCD . H . . N 0 . . . 1 N N . . . . 10.459 . 21.178 . -10.271 . -1.435 -0.322 0.864 20 . 51414 ALY HD2 HD2 HD2 2HCD . H . . N 0 . . . 1 N N . . . . 12.028 . 21.724 . -10.608 . -0.594 1.245 0.837 21 . 51414 ALY HG3 HG3 HG3 1HCG . H . . N 0 . . . 1 N N . . . . 11.223 . 18.809 . -11.390 . 1.333 0.192 -0.312 22 . 51414 ALY HG2 HG2 HG2 2HCG . H . . N 0 . . . 1 N N . . . . 10.752 . 20.089 . -12.383 . 0.492 -1.375 -0.285 23 . 51414 ALY HB3 HB3 HB3 1HCB . H . . N 0 . . . 1 N N . . . . 13.145 . 20.891 . -12.680 . -1.352 -0.409 -1.631 24 . 51414 ALY HB2 HB2 HB2 2HCB . H . . N 0 . . . 1 N N . . . . 13.713 . 19.854 . -11.451 . -0.511 1.159 -1.657 25 . 51414 ALY HCA HCA HCA HCA . H . . N 0 . . . 1 N N . . . . 13.175 . 17.784 . -12.815 . 0.575 -1.462 -2.781 26 . 51414 ALY H H H 1HN . H . . N 0 . . . 1 N N . . . . 14.642 . 18.343 . -14.582 . 1.583 1.269 -2.842 27 . 51414 ALY H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 15.225 . 19.156 . -13.206 . 2.159 0.088 -1.896 28 . 51414 ALY HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 10.544 . 17.940 . -15.080 . -1.620 -0.637 -5.454 29 . 51414 ALY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB OH CH N N 1 . 51414 ALY 2 . SING CH CH3 N N 2 . 51414 ALY 3 . SING CH NZ N N 3 . 51414 ALY 4 . SING CH3 HH31 N N 4 . 51414 ALY 5 . SING CH3 HH32 N N 5 . 51414 ALY 6 . SING CH3 HH33 N N 6 . 51414 ALY 7 . SING NZ CE N N 7 . 51414 ALY 8 . SING NZ HZ N N 8 . 51414 ALY 9 . SING CE CD N N 9 . 51414 ALY 10 . SING CE HE3 N N 10 . 51414 ALY 11 . SING CE HE2 N N 11 . 51414 ALY 12 . SING CD CG N N 12 . 51414 ALY 13 . SING CD HD3 N N 13 . 51414 ALY 14 . SING CD HD2 N N 14 . 51414 ALY 15 . SING CG CB N N 15 . 51414 ALY 16 . SING CG HG3 N N 16 . 51414 ALY 17 . SING CG HG2 N N 17 . 51414 ALY 18 . SING CB CA N N 18 . 51414 ALY 19 . SING CB HB3 N N 19 . 51414 ALY 20 . SING CB HB2 N N 20 . 51414 ALY 21 . SING CA N N N 21 . 51414 ALY 22 . SING CA C N N 22 . 51414 ALY 23 . SING CA HCA N N 23 . 51414 ALY 24 . SING N H N N 24 . 51414 ALY 25 . SING N H2 N N 25 . 51414 ALY 26 . DOUB C O N N 26 . 51414 ALY 27 . SING C OXT N N 27 . 51414 ALY 28 . SING OXT HXT N N 28 . 51414 ALY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51414 _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 . . . . 51414 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51414 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51414 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51414 1 5 H4Kac 'natural abundance' . . 2 $entity_2 . . 0.9 . . mM . . . . 51414 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 51414 _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 51414 1 pH 6.8 . pH 51414 1 pressure 1 . atm 51414 1 temperature 303 . K 51414 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51414 _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' . 51414 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51414 _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 . 51414 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51414 _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' . 51414 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 51414 _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 51414 _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 51414 _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 . . . . . . . . . . . . . . . . . 51414 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51414 1 3 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51414 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51414 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51414 1 6 'T1/R1 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51414 1 7 'T1/R1 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51414 1 8 'T2/R2 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51414 1 9 'T2/R2 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51414 1 10 '1H-15N heteronoe' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51414 1 11 '1H-15N heteronoe' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51414 1 12 'transverse cross-correlated dipole/CSA relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51414 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 51414 _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 . . . . . 51414 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 51414 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 51414 _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' . . . 51414 1 2 '3D CBCA(CO)NH' . . . 51414 1 3 '3D HN(CO)CA' . . . 51414 1 4 '3D HNCA' . . . 51414 1 5 '3D HNCO' . . . 51414 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 . . 51414 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 8.535 . . 1 . . . . . 343 ALA H . 51414 1 2 . 1 . 1 3 3 ALA N N 15 126.318 . . 1 . . . . . 343 ALA N . 51414 1 3 . 1 . 1 5 5 GLU H H 1 8.625 . . 1 . . . . . 345 GLU H . 51414 1 4 . 1 . 1 5 5 GLU N N 15 121.621 . . 1 . . . . . 345 GLU N . 51414 1 5 . 1 . 1 6 6 LYS H H 1 8.446 . . 1 . . . . . 346 LYS H . 51414 1 6 . 1 . 1 6 6 LYS N N 15 122.964 . . 1 . . . . . 346 LYS N . 51414 1 7 . 1 . 1 7 7 SER H H 1 8.401 . . 1 . . . . . 347 SER H . 51414 1 8 . 1 . 1 7 7 SER N N 15 117.165 . . 1 . . . . . 347 SER N . 51414 1 9 . 1 . 1 10 10 VAL H H 1 8.1 . . 1 . . . . . 350 VAL H . 51414 1 10 . 1 . 1 10 10 VAL N N 15 120.517 . . 1 . . . . . 350 VAL N . 51414 1 11 . 1 . 1 11 11 SER H H 1 8.183 . . 1 . . . . . 351 SER H . 51414 1 12 . 1 . 1 11 11 SER N N 15 117.819 . . 1 . . . . . 351 SER N . 51414 1 13 . 1 . 1 12 12 GLU H H 1 8.743 . . 1 . . . . . 352 GLU H . 51414 1 14 . 1 . 1 12 12 GLU N N 15 123.412 . . 1 . . . . . 352 GLU N . 51414 1 15 . 1 . 1 13 13 GLN H H 1 8.744 . . 1 . . . . . 353 GLN H . 51414 1 16 . 1 . 1 13 13 GLN N N 15 120.32 . . 1 . . . . . 353 GLN N . 51414 1 17 . 1 . 1 14 14 LEU H H 1 8.465 . . 1 . . . . . 354 LEU H . 51414 1 18 . 1 . 1 14 14 LEU N N 15 121.617 . . 1 . . . . . 354 LEU N . 51414 1 19 . 1 . 1 15 15 LYS H H 1 8.119 . . 1 . . . . . 355 LYS H . 51414 1 20 . 1 . 1 15 15 LYS N N 15 123.58 . . 1 . . . . . 355 LYS N . 51414 1 21 . 1 . 1 16 16 CYS H H 1 8.055 . . 1 . . . . . 356 CYS H . 51414 1 22 . 1 . 1 16 16 CYS N N 15 121.462 . . 1 . . . . . 356 CYS N . 51414 1 23 . 1 . 1 17 17 CYS H H 1 8.155 . . 1 . . . . . 357 CYS H . 51414 1 24 . 1 . 1 17 17 CYS N N 15 119.42 . . 1 . . . . . 357 CYS N . 51414 1 25 . 1 . 1 18 18 SER H H 1 7.861 . . 1 . . . . . 358 SER H . 51414 1 26 . 1 . 1 18 18 SER N N 15 114.712 . . 1 . . . . . 358 SER N . 51414 1 27 . 1 . 1 19 19 GLY H H 1 7.858 . . 1 . . . . . 359 GLY H . 51414 1 28 . 1 . 1 19 19 GLY N N 15 109.232 . . 1 . . . . . 359 GLY N . 51414 1 29 . 1 . 1 20 20 ILE H H 1 8.305 . . 1 . . . . . 360 ILE H . 51414 1 30 . 1 . 1 20 20 ILE N N 15 125.331 . . 1 . . . . . 360 ILE N . 51414 1 31 . 1 . 1 21 21 LEU H H 1 8.328 . . 1 . . . . . 361 LEU H . 51414 1 32 . 1 . 1 21 21 LEU N N 15 121.367 . . 1 . . . . . 361 LEU N . 51414 1 33 . 1 . 1 22 22 LYS H H 1 8.361 . . 1 . . . . . 362 LYS H . 51414 1 34 . 1 . 1 22 22 LYS N N 15 118.156 . . 1 . . . . . 362 LYS N . 51414 1 35 . 1 . 1 23 23 GLU H H 1 7.938 . . 1 . . . . . 363 GLU H . 51414 1 36 . 1 . 1 23 23 GLU N N 15 120.646 . . 1 . . . . . 363 GLU N . 51414 1 37 . 1 . 1 24 24 MET H H 1 8.315 . . 1 . . . . . 364 MET H . 51414 1 38 . 1 . 1 24 24 MET N N 15 118.424 . . 1 . . . . . 364 MET N . 51414 1 39 . 1 . 1 25 25 PHE H H 1 7.853 . . 1 . . . . . 365 PHE H . 51414 1 40 . 1 . 1 25 25 PHE N N 15 117.282 . . 1 . . . . . 365 PHE N . 51414 1 41 . 1 . 1 26 26 ALA H H 1 8.083 . . 1 . . . . . 366 ALA H . 51414 1 42 . 1 . 1 26 26 ALA N N 15 124.175 . . 1 . . . . . 366 ALA N . 51414 1 43 . 1 . 1 29 29 HIS H H 1 7.081 . . 1 . . . . . 369 HIS H . 51414 1 44 . 1 . 1 29 29 HIS N N 15 116.101 . . 1 . . . . . 369 HIS N . 51414 1 45 . 1 . 1 30 30 ALA H H 1 7.669 . . 1 . . . . . 370 ALA H . 51414 1 46 . 1 . 1 30 30 ALA N N 15 122.724 . . 1 . . . . . 370 ALA N . 51414 1 47 . 1 . 1 31 31 ALA H H 1 8.528 . . 1 . . . . . 371 ALA H . 51414 1 48 . 1 . 1 31 31 ALA N N 15 116.996 . . 1 . . . . . 371 ALA N . 51414 1 49 . 1 . 1 32 32 TYR H H 1 7.02 . . 1 . . . . . 372 TYR H . 51414 1 50 . 1 . 1 32 32 TYR N N 15 110.798 . . 1 . . . . . 372 TYR N . 51414 1 51 . 1 . 1 33 33 ALA H H 1 8.01 . . 1 . . . . . 373 ALA H . 51414 1 52 . 1 . 1 33 33 ALA N N 15 120.001 . . 1 . . . . . 373 ALA N . 51414 1 53 . 1 . 1 34 34 TRP H H 1 6.94 . . 1 . . . . . 374 TRP H . 51414 1 54 . 1 . 1 34 34 TRP N N 15 115.06 . . 1 . . . . . 374 TRP N . 51414 1 55 . 1 . 1 36 36 PHE H H 1 7.741 . . 1 . . . . . 376 PHE H . 51414 1 56 . 1 . 1 36 36 PHE N N 15 113.68 . . 1 . . . . . 376 PHE N . 51414 1 57 . 1 . 1 37 37 TYR H H 1 7.343 . . 1 . . . . . 377 TYR H . 51414 1 58 . 1 . 1 37 37 TYR N N 15 117.943 . . 1 . . . . . 377 TYR N . 51414 1 59 . 1 . 1 38 38 LYS H H 1 7.877 . . 1 . . . . . 378 LYS H . 51414 1 60 . 1 . 1 38 38 LYS N N 15 116.128 . . 1 . . . . . 378 LYS N . 51414 1 61 . 1 . 1 40 40 VAL H H 1 8.557 . . 1 . . . . . 380 VAL H . 51414 1 62 . 1 . 1 40 40 VAL N N 15 125.845 . . 1 . . . . . 380 VAL N . 51414 1 63 . 1 . 1 41 41 ASP H H 1 8.452 . . 1 . . . . . 381 ASP H . 51414 1 64 . 1 . 1 41 41 ASP N N 15 129.966 . . 1 . . . . . 381 ASP N . 51414 1 65 . 1 . 1 42 42 VAL H H 1 7.625 . . 1 . . . . . 382 VAL H . 51414 1 66 . 1 . 1 42 42 VAL N N 15 120.173 . . 1 . . . . . 382 VAL N . 51414 1 67 . 1 . 1 43 43 GLU H H 1 8.293 . . 1 . . . . . 383 GLU H . 51414 1 68 . 1 . 1 43 43 GLU N N 15 119.927 . . 1 . . . . . 383 GLU N . 51414 1 69 . 1 . 1 44 44 ALA H H 1 7.877 . . 1 . . . . . 384 ALA H . 51414 1 70 . 1 . 1 44 44 ALA N N 15 123.354 . . 1 . . . . . 384 ALA N . 51414 1 71 . 1 . 1 45 45 LEU H H 1 7.865 . . 1 . . . . . 385 LEU H . 51414 1 72 . 1 . 1 45 45 LEU N N 15 114.743 . . 1 . . . . . 385 LEU N . 51414 1 73 . 1 . 1 46 46 GLY H H 1 7.658 . . 1 . . . . . 386 GLY H . 51414 1 74 . 1 . 1 46 46 GLY N N 15 109.826 . . 1 . . . . . 386 GLY N . 51414 1 75 . 1 . 1 47 47 LEU H H 1 7.964 . . 1 . . . . . 387 LEU H . 51414 1 76 . 1 . 1 47 47 LEU N N 15 119.511 . . 1 . . . . . 387 LEU N . 51414 1 77 . 1 . 1 48 48 HIS H H 1 7.953 . . 1 . . . . . 388 HIS H . 51414 1 78 . 1 . 1 48 48 HIS N N 15 121.412 . . 1 . . . . . 388 HIS N . 51414 1 79 . 1 . 1 49 49 ASP H H 1 8.663 . . 1 . . . . . 389 ASP H . 51414 1 80 . 1 . 1 49 49 ASP N N 15 116.546 . . 1 . . . . . 389 ASP N . 51414 1 81 . 1 . 1 50 50 TYR H H 1 7.599 . . 1 . . . . . 390 TYR H . 51414 1 82 . 1 . 1 50 50 TYR N N 15 124.373 . . 1 . . . . . 390 TYR N . 51414 1 83 . 1 . 1 51 51 CYS H H 1 8.563 . . 1 . . . . . 391 CYS H . 51414 1 84 . 1 . 1 51 51 CYS N N 15 113.666 . . 1 . . . . . 391 CYS N . 51414 1 85 . 1 . 1 52 52 ASP H H 1 7.382 . . 1 . . . . . 392 ASP H . 51414 1 86 . 1 . 1 52 52 ASP N N 15 118.661 . . 1 . . . . . 392 ASP N . 51414 1 87 . 1 . 1 53 53 ILE H H 1 7.166 . . 1 . . . . . 393 ILE H . 51414 1 88 . 1 . 1 53 53 ILE N N 15 119.159 . . 1 . . . . . 393 ILE N . 51414 1 89 . 1 . 1 54 54 ILE H H 1 8.612 . . 1 . . . . . 394 ILE H . 51414 1 90 . 1 . 1 54 54 ILE N N 15 122.808 . . 1 . . . . . 394 ILE N . 51414 1 91 . 1 . 1 55 55 LYS H H 1 7.739 . . 1 . . . . . 395 LYS H . 51414 1 92 . 1 . 1 55 55 LYS N N 15 123.453 . . 1 . . . . . 395 LYS N . 51414 1 93 . 1 . 1 56 56 HIS H H 1 8.307 . . 1 . . . . . 396 HIS H . 51414 1 94 . 1 . 1 56 56 HIS N N 15 116.931 . . 1 . . . . . 396 HIS N . 51414 1 95 . 1 . 1 58 58 MET H H 1 8.271 . . 1 . . . . . 398 MET H . 51414 1 96 . 1 . 1 58 58 MET N N 15 119.329 . . 1 . . . . . 398 MET N . 51414 1 97 . 1 . 1 59 59 ASP H H 1 7.233 . . 1 . . . . . 399 ASP H . 51414 1 98 . 1 . 1 59 59 ASP N N 15 119.961 . . 1 . . . . . 399 ASP N . 51414 1 99 . 1 . 1 60 60 MET H H 1 8.917 . . 1 . . . . . 400 MET H . 51414 1 100 . 1 . 1 60 60 MET N N 15 118.09 . . 1 . . . . . 400 MET N . 51414 1 101 . 1 . 1 61 61 SER H H 1 8.853 . . 1 . . . . . 401 SER H . 51414 1 102 . 1 . 1 61 61 SER N N 15 119.956 . . 1 . . . . . 401 SER N . 51414 1 103 . 1 . 1 62 62 THR H H 1 8.467 . . 1 . . . . . 402 THR H . 51414 1 104 . 1 . 1 62 62 THR N N 15 126.685 . . 1 . . . . . 402 THR N . 51414 1 105 . 1 . 1 63 63 ILE H H 1 7.674 . . 1 . . . . . 403 ILE H . 51414 1 106 . 1 . 1 63 63 ILE N N 15 123.487 . . 1 . . . . . 403 ILE N . 51414 1 107 . 1 . 1 64 64 LYS H H 1 8.49 . . 1 . . . . . 404 LYS H . 51414 1 108 . 1 . 1 64 64 LYS N N 15 120.941 . . 1 . . . . . 404 LYS N . 51414 1 109 . 1 . 1 65 65 SER H H 1 8.278 . . 1 . . . . . 405 SER H . 51414 1 110 . 1 . 1 65 65 SER N N 15 115.069 . . 1 . . . . . 405 SER N . 51414 1 111 . 1 . 1 66 66 LYS H H 1 8.372 . . 1 . . . . . 406 LYS H . 51414 1 112 . 1 . 1 66 66 LYS N N 15 124.124 . . 1 . . . . . 406 LYS N . 51414 1 113 . 1 . 1 67 67 LEU H H 1 8.766 . . 1 . . . . . 407 LEU H . 51414 1 114 . 1 . 1 67 67 LEU N N 15 121.577 . . 1 . . . . . 407 LEU N . 51414 1 115 . 1 . 1 68 68 GLU H H 1 8.701 . . 1 . . . . . 408 GLU H . 51414 1 116 . 1 . 1 68 68 GLU N N 15 121.423 . . 1 . . . . . 408 GLU N . 51414 1 117 . 1 . 1 69 69 ALA H H 1 7.867 . . 1 . . . . . 409 ALA H . 51414 1 118 . 1 . 1 69 69 ALA N N 15 120.11 . . 1 . . . . . 409 ALA N . 51414 1 119 . 1 . 1 70 70 ARG H H 1 7.903 . . 1 . . . . . 410 ARG H . 51414 1 120 . 1 . 1 70 70 ARG N N 15 115.132 . . 1 . . . . . 410 ARG N . 51414 1 121 . 1 . 1 71 71 GLU H H 1 8.464 . . 1 . . . . . 411 GLU H . 51414 1 122 . 1 . 1 71 71 GLU N N 15 115.828 . . 1 . . . . . 411 GLU N . 51414 1 123 . 1 . 1 72 72 TYR H H 1 7.326 . . 1 . . . . . 412 TYR H . 51414 1 124 . 1 . 1 72 72 TYR N N 15 116.219 . . 1 . . . . . 412 TYR N . 51414 1 125 . 1 . 1 73 73 ARG H H 1 9.625 . . 1 . . . . . 413 ARG H . 51414 1 126 . 1 . 1 73 73 ARG N N 15 123.925 . . 1 . . . . . 413 ARG N . 51414 1 127 . 1 . 1 74 74 ASP H H 1 7.522 . . 1 . . . . . 414 ASP H . 51414 1 128 . 1 . 1 74 74 ASP N N 15 111.147 . . 1 . . . . . 414 ASP N . 51414 1 129 . 1 . 1 75 75 ALA H H 1 9.067 . . 1 . . . . . 415 ALA H . 51414 1 130 . 1 . 1 75 75 ALA N N 15 119.205 . . 1 . . . . . 415 ALA N . 51414 1 131 . 1 . 1 76 76 GLN H H 1 8.5 . . 1 . . . . . 416 GLN H . 51414 1 132 . 1 . 1 76 76 GLN N N 15 118.591 . . 1 . . . . . 416 GLN N . 51414 1 133 . 1 . 1 77 77 GLU H H 1 8.387 . . 1 . . . . . 417 GLU H . 51414 1 134 . 1 . 1 77 77 GLU N N 15 122.255 . . 1 . . . . . 417 GLU N . 51414 1 135 . 1 . 1 78 78 PHE H H 1 6.843 . . 1 . . . . . 418 PHE H . 51414 1 136 . 1 . 1 78 78 PHE N N 15 121.131 . . 1 . . . . . 418 PHE N . 51414 1 137 . 1 . 1 79 79 GLY H H 1 8.899 . . 1 . . . . . 419 GLY H . 51414 1 138 . 1 . 1 79 79 GLY N N 15 106.999 . . 1 . . . . . 419 GLY N . 51414 1 139 . 1 . 1 80 80 ALA H H 1 8.025 . . 1 . . . . . 420 ALA H . 51414 1 140 . 1 . 1 80 80 ALA N N 15 122.059 . . 1 . . . . . 420 ALA N . 51414 1 141 . 1 . 1 81 81 ASP H H 1 7.167 . . 1 . . . . . 421 ASP H . 51414 1 142 . 1 . 1 81 81 ASP N N 15 121.064 . . 1 . . . . . 421 ASP N . 51414 1 143 . 1 . 1 82 82 VAL H H 1 7.294 . . 1 . . . . . 422 VAL H . 51414 1 144 . 1 . 1 82 82 VAL N N 15 120.55 . . 1 . . . . . 422 VAL N . 51414 1 145 . 1 . 1 83 83 ARG H H 1 8.09 . . 1 . . . . . 423 ARG H . 51414 1 146 . 1 . 1 83 83 ARG N N 15 115.916 . . 1 . . . . . 423 ARG N . 51414 1 147 . 1 . 1 84 84 LEU H H 1 7.91 . . 1 . . . . . 424 LEU H . 51414 1 148 . 1 . 1 84 84 LEU N N 15 124.35 . . 1 . . . . . 424 LEU N . 51414 1 149 . 1 . 1 85 85 MET H H 1 7.337 . . 1 . . . . . 425 MET H . 51414 1 150 . 1 . 1 85 85 MET N N 15 118.293 . . 1 . . . . . 425 MET N . 51414 1 151 . 1 . 1 86 86 PHE H H 1 7.065 . . 1 . . . . . 426 PHE H . 51414 1 152 . 1 . 1 86 86 PHE N N 15 117.537 . . 1 . . . . . 426 PHE N . 51414 1 153 . 1 . 1 87 87 SER H H 1 9.031 . . 1 . . . . . 427 SER H . 51414 1 154 . 1 . 1 87 87 SER N N 15 116.03 . . 1 . . . . . 427 SER N . 51414 1 155 . 1 . 1 88 88 ASN H H 1 8.853 . . 1 . . . . . 428 ASN H . 51414 1 156 . 1 . 1 88 88 ASN N N 15 119.956 . . 1 . . . . . 428 ASN N . 51414 1 157 . 1 . 1 89 89 CYS H H 1 7.021 . . 1 . . . . . 429 CYS H . 51414 1 158 . 1 . 1 89 89 CYS N N 15 120.578 . . 1 . . . . . 429 CYS N . 51414 1 159 . 1 . 1 90 90 TYR H H 1 7.94 . . 1 . . . . . 430 TYR H . 51414 1 160 . 1 . 1 90 90 TYR N N 15 117.737 . . 1 . . . . . 430 TYR N . 51414 1 161 . 1 . 1 93 93 ASN H H 1 7.496 . . 1 . . . . . 433 ASN H . 51414 1 162 . 1 . 1 93 93 ASN N N 15 113.897 . . 1 . . . . . 433 ASN N . 51414 1 163 . 1 . 1 96 96 ASP H H 1 8.341 . . 1 . . . . . 436 ASP H . 51414 1 164 . 1 . 1 96 96 ASP N N 15 114.391 . . 1 . . . . . 436 ASP N . 51414 1 165 . 1 . 1 97 97 HIS H H 1 8.085 . . 1 . . . . . 437 HIS H . 51414 1 166 . 1 . 1 97 97 HIS N N 15 122.757 . . 1 . . . . . 437 HIS N . 51414 1 167 . 1 . 1 98 98 GLU H H 1 9.11 . . 1 . . . . . 438 GLU H . 51414 1 168 . 1 . 1 98 98 GLU N N 15 130.976 . . 1 . . . . . 438 GLU N . 51414 1 169 . 1 . 1 100 100 VAL H H 1 7.407 . . 1 . . . . . 440 VAL H . 51414 1 170 . 1 . 1 100 100 VAL N N 15 122.884 . . 1 . . . . . 440 VAL N . 51414 1 171 . 1 . 1 101 101 ALA H H 1 7.155 . . 1 . . . . . 441 ALA H . 51414 1 172 . 1 . 1 101 101 ALA N N 15 122.697 . . 1 . . . . . 441 ALA N . 51414 1 173 . 1 . 1 102 102 MET H H 1 8.031 . . 1 . . . . . 442 MET H . 51414 1 174 . 1 . 1 102 102 MET N N 15 119.431 . . 1 . . . . . 442 MET N . 51414 1 175 . 1 . 1 103 103 ALA H H 1 8.584 . . 1 . . . . . 443 ALA H . 51414 1 176 . 1 . 1 103 103 ALA N N 15 121.456 . . 1 . . . . . 443 ALA N . 51414 1 177 . 1 . 1 104 104 ARG H H 1 8.36 . . 1 . . . . . 444 ARG H . 51414 1 178 . 1 . 1 104 104 ARG N N 15 116.112 . . 1 . . . . . 444 ARG N . 51414 1 179 . 1 . 1 105 105 LYS H H 1 7.426 . . 1 . . . . . 445 LYS H . 51414 1 180 . 1 . 1 105 105 LYS N N 15 119.331 . . 1 . . . . . 445 LYS N . 51414 1 181 . 1 . 1 106 106 LEU H H 1 8.198 . . 1 . . . . . 446 LEU H . 51414 1 182 . 1 . 1 106 106 LEU N N 15 120.841 . . 1 . . . . . 446 LEU N . 51414 1 183 . 1 . 1 107 107 GLN H H 1 9.242 . . 1 . . . . . 447 GLN H . 51414 1 184 . 1 . 1 107 107 GLN N N 15 121.875 . . 1 . . . . . 447 GLN N . 51414 1 185 . 1 . 1 108 108 ASP H H 1 7.625 . . 1 . . . . . 448 ASP H . 51414 1 186 . 1 . 1 108 108 ASP N N 15 120.173 . . 1 . . . . . 448 ASP N . 51414 1 187 . 1 . 1 109 109 VAL H H 1 7.094 . . 1 . . . . . 449 VAL H . 51414 1 188 . 1 . 1 109 109 VAL N N 15 119.622 . . 1 . . . . . 449 VAL N . 51414 1 189 . 1 . 1 110 110 PHE H H 1 8.112 . . 1 . . . . . 450 PHE H . 51414 1 190 . 1 . 1 110 110 PHE N N 15 118.608 . . 1 . . . . . 450 PHE N . 51414 1 191 . 1 . 1 111 111 GLU H H 1 9.632 . . 1 . . . . . 451 GLU H . 51414 1 192 . 1 . 1 111 111 GLU N N 15 118.591 . . 1 . . . . . 451 GLU N . 51414 1 193 . 1 . 1 113 113 ARG H H 1 7.377 . . 1 . . . . . 453 ARG H . 51414 1 194 . 1 . 1 113 113 ARG N N 15 116.732 . . 1 . . . . . 453 ARG N . 51414 1 195 . 1 . 1 114 114 PHE H H 1 9.232 . . 1 . . . . . 454 PHE H . 51414 1 196 . 1 . 1 114 114 PHE N N 15 123.155 . . 1 . . . . . 454 PHE N . 51414 1 197 . 1 . 1 115 115 ALA H H 1 7.482 . . 1 . . . . . 455 ALA H . 51414 1 198 . 1 . 1 115 115 ALA N N 15 117.577 . . 1 . . . . . 455 ALA N . 51414 1 199 . 1 . 1 116 116 LYS H H 1 7.081 . . 1 . . . . . 456 LYS H . 51414 1 200 . 1 . 1 116 116 LYS N N 15 116.101 . . 1 . . . . . 456 LYS N . 51414 1 201 . 1 . 1 117 117 MET H H 1 7.155 . . 1 . . . . . 457 MET H . 51414 1 202 . 1 . 1 117 117 MET N N 15 122.697 . . 1 . . . . . 457 MET N . 51414 1 203 . 1 . 1 119 119 ASP H H 1 8.407 . . 1 . . . . . 459 ASP H . 51414 1 204 . 1 . 1 119 119 ASP N N 15 121.308 . . 1 . . . . . 459 ASP N . 51414 1 205 . 1 . 1 120 120 GLU H H 1 7.821 . . 1 . . . . . 460 GLU H . 51414 1 206 . 1 . 1 120 120 GLU N N 15 124.833 . . 1 . . . . . 460 GLU N . 51414 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 51414 _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' . . . 51414 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 . . 51414 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 -0.7763 0.021679 . . . 343 ALA N . 343 ALA H 51414 1 2 . 1 1 5 5 GLU N N 15 . 1 1 5 5 GLU H H 1 -0.2943 0.014655 . . . 345 GLU N . 345 GLU H 51414 1 3 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 -0.0624 0.023626 . . . 346 LYS N . 346 LYS H 51414 1 4 . 1 1 7 7 SER N N 15 . 1 1 7 7 SER H H 1 0.2176 0.049702 . . . 347 SER N . 347 SER H 51414 1 5 . 1 1 10 10 VAL N N 15 . 1 1 10 10 VAL H H 1 0.5153 0.022797 . . . 350 VAL N . 350 VAL H 51414 1 6 . 1 1 11 11 SER N N 15 . 1 1 11 11 SER H H 1 0.5835 0.02486 . . . 351 SER N . 351 SER H 51414 1 7 . 1 1 12 12 GLU N N 15 . 1 1 12 12 GLU H H 1 0.7964 0.048756 . . . 352 GLU N . 352 GLU H 51414 1 8 . 1 1 13 13 GLN N N 15 . 1 1 13 13 GLN H H 1 0.7488 0.036716 . . . 353 GLN N . 353 GLN H 51414 1 9 . 1 1 14 14 LEU N N 15 . 1 1 14 14 LEU H H 1 0.8467 0.029886 . . . 354 LEU N . 354 LEU H 51414 1 10 . 1 1 15 15 LYS N N 15 . 1 1 15 15 LYS H H 1 0.8358 0.026948 . . . 355 LYS N . 355 LYS H 51414 1 11 . 1 1 16 16 CYS N N 15 . 1 1 16 16 CYS H H 1 0.7068 0.025448 . . . 356 CYS N . 356 CYS H 51414 1 12 . 1 1 17 17 CYS N N 15 . 1 1 17 17 CYS H H 1 0.8101 0.03187 . . . 357 CYS N . 357 CYS H 51414 1 13 . 1 1 18 18 SER N N 15 . 1 1 18 18 SER H H 1 0.7983 0.022152 . . . 358 SER N . 358 SER H 51414 1 14 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.8943 0.02961 . . . 359 GLY N . 359 GLY H 51414 1 15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.8282 0.02765 . . . 360 ILE N . 360 ILE H 51414 1 16 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 0.7708 0.022626 . . . 361 LEU N . 361 LEU H 51414 1 17 . 1 1 22 22 LYS N N 15 . 1 1 22 22 LYS H H 1 0.8269 0.022044 . . . 362 LYS N . 362 LYS H 51414 1 18 . 1 1 23 23 GLU N N 15 . 1 1 23 23 GLU H H 1 0.825 0.023552 . . . 363 GLU N . 363 GLU H 51414 1 19 . 1 1 24 24 MET N N 15 . 1 1 24 24 MET H H 1 0.7954 0.025951 . . . 364 MET N . 364 MET H 51414 1 20 . 1 1 25 25 PHE N N 15 . 1 1 25 25 PHE H H 1 0.7827 0.023321 . . . 365 PHE N . 365 PHE H 51414 1 21 . 1 1 26 26 ALA N N 15 . 1 1 26 26 ALA H H 1 0.8065 0.019725 . . . 366 ALA N . 366 ALA H 51414 1 22 . 1 1 29 29 HIS N N 15 . 1 1 29 29 HIS H H 1 0.7571 0.025917 . . . 369 HIS N . 369 HIS H 51414 1 23 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.7833 0.021526 . . . 370 ALA N . 370 ALA H 51414 1 24 . 1 1 31 31 ALA N N 15 . 1 1 31 31 ALA H H 1 0.8434 0.021267 . . . 371 ALA N . 371 ALA H 51414 1 25 . 1 1 32 32 TYR N N 15 . 1 1 32 32 TYR H H 1 0.907 0.051646 . . . 372 TYR N . 372 TYR H 51414 1 26 . 1 1 33 33 ALA N N 15 . 1 1 33 33 ALA H H 1 0.801 0.034342 . . . 373 ALA N . 373 ALA H 51414 1 27 . 1 1 34 34 TRP N N 15 . 1 1 34 34 TRP H H 1 0.8162 0.022896 . . . 374 TRP N . 374 TRP H 51414 1 28 . 1 1 36 36 PHE N N 15 . 1 1 36 36 PHE H H 1 0.7921 0.021849 . . . 376 PHE N . 376 PHE H 51414 1 29 . 1 1 37 37 TYR N N 15 . 1 1 37 37 TYR H H 1 0.8348 0.023757 . . . 377 TYR N . 377 TYR H 51414 1 30 . 1 1 38 38 LYS N N 15 . 1 1 38 38 LYS H H 1 0.8225 0.019095 . . . 378 LYS N . 378 LYS H 51414 1 31 . 1 1 40 40 VAL N N 15 . 1 1 40 40 VAL H H 1 0.7897 0.022113 . . . 380 VAL N . 380 VAL H 51414 1 32 . 1 1 41 41 ASP N N 15 . 1 1 41 41 ASP H H 1 0.7401 0.019247 . . . 381 ASP N . 381 ASP H 51414 1 33 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.6891 0.021192 . . . 382 VAL N . 382 VAL H 51414 1 34 . 1 1 43 43 GLU N N 15 . 1 1 43 43 GLU H H 1 0.7242 0.020729 . . . 383 GLU N . 383 GLU H 51414 1 35 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.7348 0.021511 . . . 384 ALA N . 384 ALA H 51414 1 36 . 1 1 45 45 LEU N N 15 . 1 1 45 45 LEU H H 1 0.7143 0.033433 . . . 385 LEU N . 385 LEU H 51414 1 37 . 1 1 46 46 GLY N N 15 . 1 1 46 46 GLY H H 1 0.7894 0.046436 . . . 386 GLY N . 386 GLY H 51414 1 38 . 1 1 47 47 LEU N N 15 . 1 1 47 47 LEU H H 1 0.7467 0.022391 . . . 387 LEU N . 387 LEU H 51414 1 39 . 1 1 49 49 ASP N N 15 . 1 1 49 49 ASP H H 1 0.7064 0.044193 . . . 389 ASP N . 389 ASP H 51414 1 40 . 1 1 50 50 TYR N N 15 . 1 1 50 50 TYR H H 1 0.8178 0.028621 . . . 390 TYR N . 390 TYR H 51414 1 41 . 1 1 51 51 CYS N N 15 . 1 1 51 51 CYS H H 1 0.8216 0.024559 . . . 391 CYS N . 391 CYS H 51414 1 42 . 1 1 52 52 ASP N N 15 . 1 1 52 52 ASP H H 1 0.7164 0.025035 . . . 392 ASP N . 392 ASP H 51414 1 43 . 1 1 53 53 ILE N N 15 . 1 1 53 53 ILE H H 1 0.7681 0.02758 . . . 393 ILE N . 393 ILE H 51414 1 44 . 1 1 54 54 ILE N N 15 . 1 1 54 54 ILE H H 1 0.7681 0.02928 . . . 394 ILE N . 394 ILE H 51414 1 45 . 1 1 55 55 LYS N N 15 . 1 1 55 55 LYS H H 1 0.8177 0.033075 . . . 395 LYS N . 395 LYS H 51414 1 46 . 1 1 56 56 HIS N N 15 . 1 1 56 56 HIS H H 1 0.7558 0.019747 . . . 396 HIS N . 396 HIS H 51414 1 47 . 1 1 58 58 MET N N 15 . 1 1 58 58 MET H H 1 0.81 0.027222 . . . 398 MET N . 398 MET H 51414 1 48 . 1 1 59 59 ASP N N 15 . 1 1 59 59 ASP H H 1 0.8217 0.017312 . . . 399 ASP N . 399 ASP H 51414 1 49 . 1 1 60 60 MET N N 15 . 1 1 60 60 MET H H 1 0.8465 0.021207 . . . 400 MET N . 400 MET H 51414 1 50 . 1 1 61 61 SER N N 15 . 1 1 61 61 SER H H 1 0.805 0.018905 . . . 401 SER N . 401 SER H 51414 1 51 . 1 1 62 62 THR N N 15 . 1 1 62 62 THR H H 1 0.7783 0.03064 . . . 402 THR N . 402 THR H 51414 1 52 . 1 1 63 63 ILE N N 15 . 1 1 63 63 ILE H H 1 0.8281 0.023979 . . . 403 ILE N . 403 ILE H 51414 1 53 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.8064 0.02113 . . . 404 LYS N . 404 LYS H 51414 1 54 . 1 1 65 65 SER N N 15 . 1 1 65 65 SER H H 1 0.8082 0.021108 . . . 405 SER N . 405 SER H 51414 1 55 . 1 1 66 66 LYS N N 15 . 1 1 66 66 LYS H H 1 0.8675 0.023116 . . . 406 LYS N . 406 LYS H 51414 1 56 . 1 1 67 67 LEU N N 15 . 1 1 67 67 LEU H H 1 0.8409 0.023259 . . . 407 LEU N . 407 LEU H 51414 1 57 . 1 1 68 68 GLU N N 15 . 1 1 68 68 GLU H H 1 0.8063 0.022776 . . . 408 GLU N . 408 GLU H 51414 1 58 . 1 1 69 69 ALA N N 15 . 1 1 69 69 ALA H H 1 0.8214 0.022047 . . . 409 ALA N . 409 ALA H 51414 1 59 . 1 1 70 70 ARG N N 15 . 1 1 70 70 ARG H H 1 0.8175 0.02025 . . . 410 ARG N . 410 ARG H 51414 1 60 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 0.8016 0.019992 . . . 411 GLU N . 411 GLU H 51414 1 61 . 1 1 72 72 TYR N N 15 . 1 1 72 72 TYR H H 1 0.6927 0.017955 . . . 412 TYR N . 412 TYR H 51414 1 62 . 1 1 73 73 ARG N N 15 . 1 1 73 73 ARG H H 1 0.7487 0.019123 . . . 413 ARG N . 413 ARG H 51414 1 63 . 1 1 74 74 ASP N N 15 . 1 1 74 74 ASP H H 1 0.7867 0.01923 . . . 414 ASP N . 414 ASP H 51414 1 64 . 1 1 75 75 ALA N N 15 . 1 1 75 75 ALA H H 1 0.743 0.023346 . . . 415 ALA N . 415 ALA H 51414 1 65 . 1 1 76 76 GLN N N 15 . 1 1 76 76 GLN H H 1 0.7891 0.023726 . . . 416 GLN N . 416 GLN H 51414 1 66 . 1 1 77 77 GLU N N 15 . 1 1 77 77 GLU H H 1 0.81 0.024998 . . . 417 GLU N . 417 GLU H 51414 1 67 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.8731 0.02701 . . . 418 PHE N . 418 PHE H 51414 1 68 . 1 1 79 79 GLY N N 15 . 1 1 79 79 GLY H H 1 0.8045 0.028545 . . . 419 GLY N . 419 GLY H 51414 1 69 . 1 1 80 80 ALA N N 15 . 1 1 80 80 ALA H H 1 0.8232 0.021308 . . . 420 ALA N . 420 ALA H 51414 1 70 . 1 1 81 81 ASP N N 15 . 1 1 81 81 ASP H H 1 0.7985 0.02307 . . . 421 ASP N . 421 ASP H 51414 1 71 . 1 1 82 82 VAL N N 15 . 1 1 82 82 VAL H H 1 0.8679 0.030444 . . . 422 VAL N . 422 VAL H 51414 1 72 . 1 1 83 83 ARG N N 15 . 1 1 83 83 ARG H H 1 0.7692 0.027569 . . . 423 ARG N . 423 ARG H 51414 1 73 . 1 1 84 84 LEU N N 15 . 1 1 84 84 LEU H H 1 0.9024 0.044815 . . . 424 LEU N . 424 LEU H 51414 1 74 . 1 1 85 85 MET N N 15 . 1 1 85 85 MET H H 1 0.764 0.024863 . . . 425 MET N . 425 MET H 51414 1 75 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.8681 0.029304 . . . 426 PHE N . 426 PHE H 51414 1 76 . 1 1 87 87 SER N N 15 . 1 1 87 87 SER H H 1 0.7253 0.059184 . . . 427 SER N . 427 SER H 51414 1 77 . 1 1 89 89 CYS N N 15 . 1 1 89 89 CYS H H 1 0.873 0.028951 . . . 429 CYS N . 429 CYS H 51414 1 78 . 1 1 90 90 TYR N N 15 . 1 1 90 90 TYR H H 1 0.8477 0.046233 . . . 430 TYR N . 430 TYR H 51414 1 79 . 1 1 96 96 ASP N N 15 . 1 1 96 96 ASP H H 1 0.8191 0.026164 . . . 436 ASP N . 436 ASP H 51414 1 80 . 1 1 97 97 HIS N N 15 . 1 1 97 97 HIS H H 1 0.8277 0.033251 . . . 437 HIS N . 437 HIS H 51414 1 81 . 1 1 98 98 GLU N N 15 . 1 1 98 98 GLU H H 1 0.8387 0.038288 . . . 438 GLU N . 438 GLU H 51414 1 82 . 1 1 100 100 VAL N N 15 . 1 1 100 100 VAL H H 1 0.8548 0.031021 . . . 440 VAL N . 440 VAL H 51414 1 83 . 1 1 101 101 ALA N N 15 . 1 1 101 101 ALA H H 1 0.7957 0.036297 . . . 441 ALA N . 441 ALA H 51414 1 84 . 1 1 102 102 MET N N 15 . 1 1 102 102 MET H H 1 0.7628 0.025524 . . . 442 MET N . 442 MET H 51414 1 85 . 1 1 103 103 ALA N N 15 . 1 1 103 103 ALA H H 1 0.8291 0.025123 . . . 443 ALA N . 443 ALA H 51414 1 86 . 1 1 104 104 ARG N N 15 . 1 1 104 104 ARG H H 1 0.909 0.062237 . . . 444 ARG N . 444 ARG H 51414 1 87 . 1 1 105 105 LYS N N 15 . 1 1 105 105 LYS H H 1 0.8348 0.032237 . . . 445 LYS N . 445 LYS H 51414 1 88 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.8062 0.032626 . . . 446 LEU N . 446 LEU H 51414 1 89 . 1 1 107 107 GLN N N 15 . 1 1 107 107 GLN H H 1 0.8175 0.041666 . . . 447 GLN N . 447 GLN H 51414 1 90 . 1 1 109 109 VAL N N 15 . 1 1 109 109 VAL H H 1 0.6818 0.099621 . . . 449 VAL N . 449 VAL H 51414 1 91 . 1 1 110 110 PHE N N 15 . 1 1 110 110 PHE H H 1 0.8033 0.027737 . . . 450 PHE N . 450 PHE H 51414 1 92 . 1 1 111 111 GLU N N 15 . 1 1 111 111 GLU H H 1 0.836 0.036544 . . . 451 GLU N . 451 GLU H 51414 1 93 . 1 1 113 113 ARG N N 15 . 1 1 113 113 ARG H H 1 0.8227 0.037084 . . . 453 ARG N . 453 ARG H 51414 1 94 . 1 1 114 114 PHE N N 15 . 1 1 114 114 PHE H H 1 0.8774 0.045529 . . . 454 PHE N . 454 PHE H 51414 1 95 . 1 1 115 115 ALA N N 15 . 1 1 115 115 ALA H H 1 0.8314 0.024449 . . . 455 ALA N . 455 ALA H 51414 1 96 . 1 1 119 119 ASP N N 15 . 1 1 119 119 ASP H H 1 0.321 0.014975 . . . 459 ASP N . 459 ASP H 51414 1 97 . 1 1 120 120 GLU N N 15 . 1 1 120 120 GLU H H 1 0.0507 0.014036 . . . 460 GLU N . 460 GLU H 51414 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 51414 _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' . . . 51414 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 . . 51414 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 -0.217 0.018295 . . . 343 ALA N . 343 ALA H 51414 2 2 . 1 1 5 5 GLU N N 15 . 1 1 5 5 GLU H H 1 0.1491 0.016206 . . . 345 GLU N . 345 GLU H 51414 2 3 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 0.2584 0.026192 . . . 346 LYS N . 346 LYS H 51414 2 4 . 1 1 7 7 SER N N 15 . 1 1 7 7 SER H H 1 0.3573 0.047306 . . . 347 SER N . 347 SER H 51414 2 5 . 1 1 10 10 VAL N N 15 . 1 1 10 10 VAL H H 1 0.6089 0.023631 . . . 350 VAL N . 350 VAL H 51414 2 6 . 1 1 11 11 SER N N 15 . 1 1 11 11 SER H H 1 0.7418 0.02967 . . . 351 SER N . 351 SER H 51414 2 7 . 1 1 12 12 GLU N N 15 . 1 1 12 12 GLU H H 1 0.7994 0.060692 . . . 352 GLU N . 352 GLU H 51414 2 8 . 1 1 13 13 GLN N N 15 . 1 1 13 13 GLN H H 1 0.7416 0.044242 . . . 353 GLN N . 353 GLN H 51414 2 9 . 1 1 14 14 LEU N N 15 . 1 1 14 14 LEU H H 1 0.8536 0.035053 . . . 354 LEU N . 354 LEU H 51414 2 10 . 1 1 15 15 LYS N N 15 . 1 1 15 15 LYS H H 1 0.8752 0.026827 . . . 355 LYS N . 355 LYS H 51414 2 11 . 1 1 16 16 CYS N N 15 . 1 1 16 16 CYS H H 1 0.8893 0.027914 . . . 356 CYS N . 356 CYS H 51414 2 12 . 1 1 17 17 CYS N N 15 . 1 1 17 17 CYS H H 1 0.7824 0.032927 . . . 357 CYS N . 357 CYS H 51414 2 13 . 1 1 18 18 SER N N 15 . 1 1 18 18 SER H H 1 0.8636 0.02492 . . . 358 SER N . 358 SER H 51414 2 14 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.9557 0.031548 . . . 359 GLY N . 359 GLY H 51414 2 15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.8597 0.026416 . . . 360 ILE N . 360 ILE H 51414 2 16 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 0.9509 0.02802 . . . 361 LEU N . 361 LEU H 51414 2 17 . 1 1 22 22 LYS N N 15 . 1 1 22 22 LYS H H 1 0.8136 0.023134 . . . 362 LYS N . 362 LYS H 51414 2 18 . 1 1 23 23 GLU N N 15 . 1 1 23 23 GLU H H 1 0.8652 0.024914 . . . 363 GLU N . 363 GLU H 51414 2 19 . 1 1 24 24 MET N N 15 . 1 1 24 24 MET H H 1 0.8392 0.027153 . . . 364 MET N . 364 MET H 51414 2 20 . 1 1 25 25 PHE N N 15 . 1 1 25 25 PHE H H 1 0.8563 0.026358 . . . 365 PHE N . 365 PHE H 51414 2 21 . 1 1 26 26 ALA N N 15 . 1 1 26 26 ALA H H 1 0.8891 0.020773 . . . 366 ALA N . 366 ALA H 51414 2 22 . 1 1 29 29 HIS N N 15 . 1 1 29 29 HIS H H 1 0.8612 0.027765 . . . 369 HIS N . 369 HIS H 51414 2 23 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.8421 0.025839 . . . 370 ALA N . 370 ALA H 51414 2 24 . 1 1 31 31 ALA N N 15 . 1 1 31 31 ALA H H 1 0.8658 0.026602 . . . 371 ALA N . 371 ALA H 51414 2 25 . 1 1 32 32 TYR N N 15 . 1 1 32 32 TYR H H 1 0.9195 0.052916 . . . 372 TYR N . 372 TYR H 51414 2 26 . 1 1 33 33 ALA N N 15 . 1 1 33 33 ALA H H 1 0.8722 0.035678 . . . 373 ALA N . 373 ALA H 51414 2 27 . 1 1 34 34 TRP N N 15 . 1 1 34 34 TRP H H 1 0.8876 0.025021 . . . 374 TRP N . 374 TRP H 51414 2 28 . 1 1 36 36 PHE N N 15 . 1 1 36 36 PHE H H 1 0.9089 0.027691 . . . 376 PHE N . 376 PHE H 51414 2 29 . 1 1 37 37 TYR N N 15 . 1 1 37 37 TYR H H 1 0.9415 0.026634 . . . 377 TYR N . 377 TYR H 51414 2 30 . 1 1 38 38 LYS N N 15 . 1 1 38 38 LYS H H 1 0.8519 0.021799 . . . 378 LYS N . 378 LYS H 51414 2 31 . 1 1 40 40 VAL N N 15 . 1 1 40 40 VAL H H 1 0.8566 0.027065 . . . 380 VAL N . 380 VAL H 51414 2 32 . 1 1 41 41 ASP N N 15 . 1 1 41 41 ASP H H 1 0.8314 0.024386 . . . 381 ASP N . 381 ASP H 51414 2 33 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.7068 0.023973 . . . 382 VAL N . 382 VAL H 51414 2 34 . 1 1 43 43 GLU N N 15 . 1 1 43 43 GLU H H 1 0.7948 0.023228 . . . 383 GLU N . 383 GLU H 51414 2 35 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.7352 0.024313 . . . 384 ALA N . 384 ALA H 51414 2 36 . 1 1 45 45 LEU N N 15 . 1 1 45 45 LEU H H 1 0.832 0.052845 . . . 385 LEU N . 385 LEU H 51414 2 37 . 1 1 46 46 GLY N N 15 . 1 1 46 46 GLY H H 1 0.7532 0.063695 . . . 386 GLY N . 386 GLY H 51414 2 38 . 1 1 47 47 LEU N N 15 . 1 1 47 47 LEU H H 1 0.7805 0.024609 . . . 387 LEU N . 387 LEU H 51414 2 39 . 1 1 49 49 ASP N N 15 . 1 1 49 49 ASP H H 1 0.7465 0.069648 . . . 389 ASP N . 389 ASP H 51414 2 40 . 1 1 50 50 TYR N N 15 . 1 1 50 50 TYR H H 1 0.8128 0.031709 . . . 390 TYR N . 390 TYR H 51414 2 41 . 1 1 51 51 CYS N N 15 . 1 1 51 51 CYS H H 1 0.8194 0.029097 . . . 391 CYS N . 391 CYS H 51414 2 42 . 1 1 52 52 ASP N N 15 . 1 1 52 52 ASP H H 1 0.8825 0.031867 . . . 392 ASP N . 392 ASP H 51414 2 43 . 1 1 53 53 ILE N N 15 . 1 1 53 53 ILE H H 1 0.7984 0.027825 . . . 393 ILE N . 393 ILE H 51414 2 44 . 1 1 54 54 ILE N N 15 . 1 1 54 54 ILE H H 1 0.8365 0.042363 . . . 394 ILE N . 394 ILE H 51414 2 45 . 1 1 55 55 LYS N N 15 . 1 1 55 55 LYS H H 1 0.843 0.049505 . . . 395 LYS N . 395 LYS H 51414 2 46 . 1 1 56 56 HIS N N 15 . 1 1 56 56 HIS H H 1 0.8838 0.031753 . . . 396 HIS N . 396 HIS H 51414 2 47 . 1 1 58 58 MET N N 15 . 1 1 58 58 MET H H 1 0.8855 0.028506 . . . 398 MET N . 398 MET H 51414 2 48 . 1 1 59 59 ASP N N 15 . 1 1 59 59 ASP H H 1 0.8847 0.018753 . . . 399 ASP N . 399 ASP H 51414 2 49 . 1 1 60 60 MET N N 15 . 1 1 60 60 MET H H 1 0.8457 0.022865 . . . 400 MET N . 400 MET H 51414 2 50 . 1 1 61 61 SER N N 15 . 1 1 61 61 SER H H 1 0.868 0.023491 . . . 401 SER N . 401 SER H 51414 2 51 . 1 1 62 62 THR N N 15 . 1 1 62 62 THR H H 1 0.7922 0.038577 . . . 402 THR N . 402 THR H 51414 2 52 . 1 1 63 63 ILE N N 15 . 1 1 63 63 ILE H H 1 0.8336 0.025851 . . . 403 ILE N . 403 ILE H 51414 2 53 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.8291 0.024445 . . . 404 LYS N . 404 LYS H 51414 2 54 . 1 1 65 65 SER N N 15 . 1 1 65 65 SER H H 1 0.8666 0.022258 . . . 405 SER N . 405 SER H 51414 2 55 . 1 1 66 66 LYS N N 15 . 1 1 66 66 LYS H H 1 0.8299 0.023991 . . . 406 LYS N . 406 LYS H 51414 2 56 . 1 1 67 67 LEU N N 15 . 1 1 67 67 LEU H H 1 0.857 0.025808 . . . 407 LEU N . 407 LEU H 51414 2 57 . 1 1 68 68 GLU N N 15 . 1 1 68 68 GLU H H 1 0.8435 0.025826 . . . 408 GLU N . 408 GLU H 51414 2 58 . 1 1 69 69 ALA N N 15 . 1 1 69 69 ALA H H 1 0.8752 0.023786 . . . 409 ALA N . 409 ALA H 51414 2 59 . 1 1 70 70 ARG N N 15 . 1 1 70 70 ARG H H 1 0.8527 0.021944 . . . 410 ARG N . 410 ARG H 51414 2 60 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 0.8381 0.022935 . . . 411 GLU N . 411 GLU H 51414 2 61 . 1 1 72 72 TYR N N 15 . 1 1 72 72 TYR H H 1 0.781 0.019447 . . . 412 TYR N . 412 TYR H 51414 2 62 . 1 1 73 73 ARG N N 15 . 1 1 73 73 ARG H H 1 0.7978 0.02383 . . . 413 ARG N . 413 ARG H 51414 2 63 . 1 1 74 74 ASP N N 15 . 1 1 74 74 ASP H H 1 0.8303 0.023139 . . . 414 ASP N . 414 ASP H 51414 2 64 . 1 1 75 75 ALA N N 15 . 1 1 75 75 ALA H H 1 0.8248 0.024515 . . . 415 ALA N . 415 ALA H 51414 2 65 . 1 1 76 76 GLN N N 15 . 1 1 76 76 GLN H H 1 0.818 0.027669 . . . 416 GLN N . 416 GLN H 51414 2 66 . 1 1 77 77 GLU N N 15 . 1 1 77 77 GLU H H 1 0.8364 0.026798 . . . 417 GLU N . 417 GLU H 51414 2 67 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.9008 0.026706 . . . 418 PHE N . 418 PHE H 51414 2 68 . 1 1 79 79 GLY N N 15 . 1 1 79 79 GLY H H 1 0.9073 0.034064 . . . 419 GLY N . 419 GLY H 51414 2 69 . 1 1 80 80 ALA N N 15 . 1 1 80 80 ALA H H 1 0.9126 0.023357 . . . 420 ALA N . 420 ALA H 51414 2 70 . 1 1 81 81 ASP N N 15 . 1 1 81 81 ASP H H 1 0.8674 0.023488 . . . 421 ASP N . 421 ASP H 51414 2 71 . 1 1 82 82 VAL N N 15 . 1 1 82 82 VAL H H 1 0.8928 0.031519 . . . 422 VAL N . 422 VAL H 51414 2 72 . 1 1 83 83 ARG N N 15 . 1 1 83 83 ARG H H 1 0.8808 0.03691 . . . 423 ARG N . 423 ARG H 51414 2 73 . 1 1 84 84 LEU N N 15 . 1 1 84 84 LEU H H 1 0.8263 0.061563 . . . 424 LEU N . 424 LEU H 51414 2 74 . 1 1 85 85 MET N N 15 . 1 1 85 85 MET H H 1 0.8546 0.03049 . . . 425 MET N . 425 MET H 51414 2 75 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.9345 0.034059 . . . 426 PHE N . 426 PHE H 51414 2 76 . 1 1 87 87 SER N N 15 . 1 1 87 87 SER H H 1 0.9479 0.13686 . . . 427 SER N . 427 SER H 51414 2 77 . 1 1 89 89 CYS N N 15 . 1 1 89 89 CYS H H 1 0.8873 0.028213 . . . 429 CYS N . 429 CYS H 51414 2 78 . 1 1 90 90 TYR N N 15 . 1 1 90 90 TYR H H 1 0.88 0.064942 . . . 430 TYR N . 430 TYR H 51414 2 79 . 1 1 96 96 ASP N N 15 . 1 1 96 96 ASP H H 1 0.8926 0.032817 . . . 436 ASP N . 436 ASP H 51414 2 80 . 1 1 97 97 HIS N N 15 . 1 1 97 97 HIS H H 1 0.864 0.048999 . . . 437 HIS N . 437 HIS H 51414 2 81 . 1 1 98 98 GLU N N 15 . 1 1 98 98 GLU H H 1 0.9099 0.049359 . . . 438 GLU N . 438 GLU H 51414 2 82 . 1 1 100 100 VAL N N 15 . 1 1 100 100 VAL H H 1 0.8415 0.032975 . . . 440 VAL N . 440 VAL H 51414 2 83 . 1 1 101 101 ALA N N 15 . 1 1 101 101 ALA H H 1 0.9681 0.050323 . . . 441 ALA N . 441 ALA H 51414 2 84 . 1 1 102 102 MET N N 15 . 1 1 102 102 MET H H 1 0.8145 0.026352 . . . 442 MET N . 442 MET H 51414 2 85 . 1 1 103 103 ALA N N 15 . 1 1 103 103 ALA H H 1 0.8906 0.033596 . . . 443 ALA N . 443 ALA H 51414 2 86 . 1 1 104 104 ARG N N 15 . 1 1 104 104 ARG H H 1 0.7112 0.077781 . . . 444 ARG N . 444 ARG H 51414 2 87 . 1 1 105 105 LYS N N 15 . 1 1 105 105 LYS H H 1 0.8983 0.048646 . . . 445 LYS N . 445 LYS H 51414 2 88 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.8893 0.043457 . . . 446 LEU N . 446 LEU H 51414 2 89 . 1 1 107 107 GLN N N 15 . 1 1 107 107 GLN H H 1 0.9178 0.061841 . . . 447 GLN N . 447 GLN H 51414 2 90 . 1 1 109 109 VAL N N 15 . 1 1 109 109 VAL H H 1 1.3461 0.31021 . . . 449 VAL N . 449 VAL H 51414 2 91 . 1 1 110 110 PHE N N 15 . 1 1 110 110 PHE H H 1 0.8725 0.029435 . . . 450 PHE N . 450 PHE H 51414 2 92 . 1 1 111 111 GLU N N 15 . 1 1 111 111 GLU H H 1 0.7635 0.051799 . . . 451 GLU N . 451 GLU H 51414 2 93 . 1 1 113 113 ARG N N 15 . 1 1 113 113 ARG H H 1 0.8897 0.048869 . . . 453 ARG N . 453 ARG H 51414 2 94 . 1 1 114 114 PHE N N 15 . 1 1 114 114 PHE H H 1 0.8063 0.050001 . . . 454 PHE N . 454 PHE H 51414 2 95 . 1 1 115 115 ALA N N 15 . 1 1 115 115 ALA H H 1 0.8595 0.025694 . . . 455 ALA N . 455 ALA H 51414 2 96 . 1 1 119 119 ASP N N 15 . 1 1 119 119 ASP H H 1 0.4183 0.018721 . . . 459 ASP N . 459 ASP H 51414 2 97 . 1 1 120 120 GLU N N 15 . 1 1 120 120 GLU H H 1 0.3203 0.020522 . . . 460 GLU N . 460 GLU H 51414 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 51414 _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' . . . 51414 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 . . 51414 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 0.98043 0.012146 . . 343 ALA N 51414 1 2 . 1 1 5 5 GLU N N 15 1.1983 0.014553 . . 345 GLU N 51414 1 3 . 1 1 6 6 LYS N N 15 1.2681 0.030864 . . 346 LYS N 51414 1 4 . 1 1 7 7 SER N N 15 1.2395 0.075615 . . 347 SER N 51414 1 5 . 1 1 10 10 VAL N N 15 1.1305 0.022645 . . 350 VAL N 51414 1 6 . 1 1 11 11 SER N N 15 1.0287 0.025127 . . 351 SER N 51414 1 7 . 1 1 12 12 GLU N N 15 1.0186 0.049187 . . 352 GLU N 51414 1 8 . 1 1 13 13 GLN N N 15 1.0215 0.037929 . . 353 GLN N 51414 1 9 . 1 1 14 14 LEU N N 15 0.90869 0.022845 . . 354 LEU N 51414 1 10 . 1 1 15 15 LYS N N 15 0.91807 0.022348 . . 355 LYS N 51414 1 11 . 1 1 16 16 CYS N N 15 1.0161 0.025896 . . 356 CYS N 51414 1 12 . 1 1 17 17 CYS N N 15 0.90248 0.029126 . . 357 CYS N 51414 1 13 . 1 1 18 18 SER N N 15 0.89466 0.01732 . . 358 SER N 51414 1 14 . 1 1 19 19 GLY N N 15 1.0103 0.022667 . . 359 GLY N 51414 1 15 . 1 1 20 20 ILE N N 15 0.96321 0.023951 . . 360 ILE N 51414 1 16 . 1 1 21 21 LEU N N 15 0.96634 0.020855 . . 361 LEU N 51414 1 17 . 1 1 22 22 LYS N N 15 0.89669 0.016025 . . 362 LYS N 51414 1 18 . 1 1 23 23 GLU N N 15 1.0004 0.020736 . . 363 GLU N 51414 1 19 . 1 1 24 24 MET N N 15 0.9389 0.023005 . . 364 MET N 51414 1 20 . 1 1 25 25 PHE N N 15 0.84801 0.019482 . . 365 PHE N 51414 1 21 . 1 1 26 26 ALA N N 15 1.0575 0.019685 . . 366 ALA N 51414 1 22 . 1 1 29 29 HIS N N 15 1.0203 0.025391 . . 369 HIS N 51414 1 23 . 1 1 30 30 ALA N N 15 1.0029 0.023029 . . 370 ALA N 51414 1 24 . 1 1 31 31 ALA N N 15 0.96008 0.018413 . . 371 ALA N 51414 1 25 . 1 1 32 32 TYR N N 15 0.86702 0.047202 . . 372 TYR N 51414 1 26 . 1 1 33 33 ALA N N 15 1.096 0.040962 . . 373 ALA N 51414 1 27 . 1 1 34 34 TRP N N 15 1.0636 0.024099 . . 374 TRP N 51414 1 28 . 1 1 36 36 PHE N N 15 1.0761 0.02331 . . 376 PHE N 51414 1 29 . 1 1 37 37 TYR N N 15 0.92813 0.020305 . . 377 TYR N 51414 1 30 . 1 1 38 38 LYS N N 15 0.92992 0.014145 . . 378 LYS N 51414 1 31 . 1 1 40 40 VAL N N 15 0.97207 0.014432 . . 380 VAL N 51414 1 32 . 1 1 41 41 ASP N N 15 1.0833 0.013879 . . 381 ASP N 51414 1 33 . 1 1 42 42 VAL N N 15 0.87671 0.01238 . . 382 VAL N 51414 1 34 . 1 1 43 43 GLU N N 15 0.9353 0.013237 . . 383 GLU N 51414 1 35 . 1 1 44 44 ALA N N 15 0.88843 0.014322 . . 384 ALA N 51414 1 36 . 1 1 45 45 LEU N N 15 0.94585 0.028219 . . 385 LEU N 51414 1 37 . 1 1 46 46 GLY N N 15 1.0504 0.041041 . . 386 GLY N 51414 1 38 . 1 1 47 47 LEU N N 15 1.0252 0.017072 . . 387 LEU N 51414 1 39 . 1 1 49 49 ASP N N 15 1.0368 0.054352 . . 389 ASP N 51414 1 40 . 1 1 50 50 TYR N N 15 1.0081 0.023195 . . 390 TYR N 51414 1 41 . 1 1 51 51 CYS N N 15 0.94022 0.018156 . . 391 CYS N 51414 1 42 . 1 1 52 52 ASP N N 15 0.90151 0.021184 . . 392 ASP N 51414 1 43 . 1 1 53 53 ILE N N 15 0.99271 0.024583 . . 393 ILE N 51414 1 44 . 1 1 54 54 ILE N N 15 0.92844 0.026832 . . 394 ILE N 51414 1 45 . 1 1 55 55 LYS N N 15 0.99893 0.031479 . . 395 LYS N 51414 1 46 . 1 1 56 56 HIS N N 15 0.99503 0.019422 . . 396 HIS N 51414 1 47 . 1 1 58 58 MET N N 15 0.87098 0.021014 . . 398 MET N 51414 1 48 . 1 1 59 59 ASP N N 15 0.93767 0.01385 . . 399 ASP N 51414 1 49 . 1 1 60 60 MET N N 15 0.91095 0.017199 . . 400 MET N 51414 1 50 . 1 1 61 61 SER N N 15 0.87738 0.017244 . . 401 SER N 51414 1 51 . 1 1 62 62 THR N N 15 0.90789 0.030759 . . 402 THR N 51414 1 52 . 1 1 63 63 ILE N N 15 0.90632 0.02074 . . 403 ILE N 51414 1 53 . 1 1 64 64 LYS N N 15 0.93142 0.016821 . . 404 LYS N 51414 1 54 . 1 1 65 65 SER N N 15 0.86469 0.016669 . . 405 SER N 51414 1 55 . 1 1 66 66 LYS N N 15 0.93271 0.019017 . . 406 LYS N 51414 1 56 . 1 1 67 67 LEU N N 15 0.88093 0.019097 . . 407 LEU N 51414 1 57 . 1 1 68 68 GLU N N 15 0.9327 0.019518 . . 408 GLU N 51414 1 58 . 1 1 69 69 ALA N N 15 0.94329 0.019844 . . 409 ALA N 51414 1 59 . 1 1 70 70 ARG N N 15 1.0674 0.021344 . . 410 ARG N 51414 1 60 . 1 1 71 71 GLU N N 15 1.0253 0.019071 . . 411 GLU N 51414 1 61 . 1 1 72 72 TYR N N 15 0.98827 0.014513 . . 412 TYR N 51414 1 62 . 1 1 73 73 ARG N N 15 0.92871 0.015296 . . 413 ARG N 51414 1 63 . 1 1 74 74 ASP N N 15 0.90683 0.015028 . . 414 ASP N 51414 1 64 . 1 1 75 75 ALA N N 15 0.89317 0.015637 . . 415 ALA N 51414 1 65 . 1 1 76 76 GLN N N 15 0.92159 0.01909 . . 416 GLN N 51414 1 66 . 1 1 77 77 GLU N N 15 0.9056 0.021722 . . 417 GLU N 51414 1 67 . 1 1 78 78 PHE N N 15 0.90278 0.021316 . . 418 PHE N 51414 1 68 . 1 1 79 79 GLY N N 15 0.94092 0.027973 . . 419 GLY N 51414 1 69 . 1 1 80 80 ALA N N 15 0.97167 0.019559 . . 420 ALA N 51414 1 70 . 1 1 81 81 ASP N N 15 0.89703 0.017906 . . 421 ASP N 51414 1 71 . 1 1 82 82 VAL N N 15 0.90081 0.022513 . . 422 VAL N 51414 1 72 . 1 1 83 83 ARG N N 15 0.88867 0.025899 . . 423 ARG N 51414 1 73 . 1 1 84 84 LEU N N 15 0.96467 0.042955 . . 424 LEU N 51414 1 74 . 1 1 85 85 MET N N 15 0.86868 0.022281 . . 425 MET N 51414 1 75 . 1 1 86 86 PHE N N 15 0.88777 0.02412 . . 426 PHE N 51414 1 76 . 1 1 87 87 SER N N 15 0.96764 0.076044 . . 427 SER N 51414 1 77 . 1 1 89 89 CYS N N 15 0.88637 0.021344 . . 429 CYS N 51414 1 78 . 1 1 90 90 TYR N N 15 0.85708 0.038231 . . 430 TYR N 51414 1 79 . 1 1 96 96 ASP N N 15 1.0075 0.021995 . . 436 ASP N 51414 1 80 . 1 1 97 97 HIS N N 15 1.0393 0.033394 . . 437 HIS N 51414 1 81 . 1 1 98 98 GLU N N 15 0.91999 0.033049 . . 438 GLU N 51414 1 82 . 1 1 100 100 VAL N N 15 0.93334 0.02154 . . 440 VAL N 51414 1 83 . 1 1 101 101 ALA N N 15 0.85525 0.026278 . . 441 ALA N 51414 1 84 . 1 1 102 102 MET N N 15 0.91695 0.018436 . . 442 MET N 51414 1 85 . 1 1 103 103 ALA N N 15 0.89783 0.022182 . . 443 ALA N 51414 1 86 . 1 1 104 104 ARG N N 15 0.96826 0.063631 . . 444 ARG N 51414 1 87 . 1 1 105 105 LYS N N 15 0.98623 0.034724 . . 445 LYS N 51414 1 88 . 1 1 106 106 LEU N N 15 0.91108 0.033405 . . 446 LEU N 51414 1 89 . 1 1 107 107 GLN N N 15 0.86661 0.035726 . . 447 GLN N 51414 1 90 . 1 1 109 109 VAL N N 15 0.82909 0.11118 . . 449 VAL N 51414 1 91 . 1 1 110 110 PHE N N 15 0.89854 0.020524 . . 450 PHE N 51414 1 92 . 1 1 111 111 GLU N N 15 0.89644 0.03313 . . 451 GLU N 51414 1 93 . 1 1 113 113 ARG N N 15 0.91398 0.033919 . . 453 ARG N 51414 1 94 . 1 1 114 114 PHE N N 15 0.92969 0.038772 . . 454 PHE N 51414 1 95 . 1 1 115 115 ALA N N 15 0.95954 0.020637 . . 455 ALA N 51414 1 96 . 1 1 119 119 ASP N N 15 1.0763 0.013564 . . 459 ASP N 51414 1 97 . 1 1 120 120 GLU N N 15 1.1993 0.012236 . . 460 GLU N 51414 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 51414 _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' . . . 51414 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 . . 51414 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 1.0096 0.0097227 . . 343 ALA N 51414 2 2 . 1 1 5 5 GLU N N 15 1.1916 0.010655 . . 345 GLU N 51414 2 3 . 1 1 6 6 LYS N N 15 1.2172 0.020275 . . 346 LYS N 51414 2 4 . 1 1 7 7 SER N N 15 1.099 0.042938 . . 347 SER N 51414 2 5 . 1 1 10 10 VAL N N 15 0.88414 0.011529 . . 350 VAL N 51414 2 6 . 1 1 11 11 SER N N 15 0.80525 0.013758 . . 351 SER N 51414 2 7 . 1 1 12 12 GLU N N 15 0.81961 0.036963 . . 352 GLU N 51414 2 8 . 1 1 13 13 GLN N N 15 0.72721 0.023255 . . 353 GLN N 51414 2 9 . 1 1 14 14 LEU N N 15 0.67722 0.0139 . . 354 LEU N 51414 2 10 . 1 1 15 15 LYS N N 15 0.67597 0.010934 . . 355 LYS N 51414 2 11 . 1 1 16 16 CYS N N 15 0.71711 0.011047 . . 356 CYS N 51414 2 12 . 1 1 17 17 CYS N N 15 0.6381 0.015502 . . 357 CYS N 51414 2 13 . 1 1 18 18 SER N N 15 0.63469 0.0094202 . . 358 SER N 51414 2 14 . 1 1 19 19 GLY N N 15 0.69915 0.013532 . . 359 GLY N 51414 2 15 . 1 1 20 20 ILE N N 15 0.72152 0.012464 . . 360 ILE N 51414 2 16 . 1 1 21 21 LEU N N 15 0.68367 0.011559 . . 361 LEU N 51414 2 17 . 1 1 22 22 LYS N N 15 0.65667 0.010215 . . 362 LYS N 51414 2 18 . 1 1 23 23 GLU N N 15 0.71716 0.011114 . . 363 GLU N 51414 2 19 . 1 1 24 24 MET N N 15 0.66428 0.011906 . . 364 MET N 51414 2 20 . 1 1 25 25 PHE N N 15 0.60905 0.011444 . . 365 PHE N 51414 2 21 . 1 1 26 26 ALA N N 15 0.77888 0.0094017 . . 366 ALA N 51414 2 22 . 1 1 29 29 HIS N N 15 0.69578 0.012839 . . 369 HIS N 51414 2 23 . 1 1 30 30 ALA N N 15 0.73753 0.012441 . . 370 ALA N 51414 2 24 . 1 1 31 31 ALA N N 15 0.70613 0.012635 . . 371 ALA N 51414 2 25 . 1 1 32 32 TYR N N 15 0.66067 0.03034 . . 372 TYR N 51414 2 26 . 1 1 33 33 ALA N N 15 0.71064 0.019179 . . 373 ALA N 51414 2 27 . 1 1 34 34 TRP N N 15 0.78271 0.012842 . . 374 TRP N 51414 2 28 . 1 1 36 36 PHE N N 15 0.7726 0.014649 . . 376 PHE N 51414 2 29 . 1 1 37 37 TYR N N 15 0.69647 0.012552 . . 377 TYR N 51414 2 30 . 1 1 38 38 LYS N N 15 0.70045 0.009059 . . 378 LYS N 51414 2 31 . 1 1 40 40 VAL N N 15 0.69292 0.0092275 . . 380 VAL N 51414 2 32 . 1 1 41 41 ASP N N 15 0.81134 0.0093969 . . 381 ASP N 51414 2 33 . 1 1 42 42 VAL N N 15 0.6174 0.0075992 . . 382 VAL N 51414 2 34 . 1 1 43 43 GLU N N 15 0.66938 0.0073967 . . 383 GLU N 51414 2 35 . 1 1 44 44 ALA N N 15 0.65129 0.0088944 . . 384 ALA N 51414 2 36 . 1 1 45 45 LEU N N 15 0.6636 0.02186 . . 385 LEU N 51414 2 37 . 1 1 46 46 GLY N N 15 0.68077 0.038547 . . 386 GLY N 51414 2 38 . 1 1 47 47 LEU N N 15 0.73712 0.0096703 . . 387 LEU N 51414 2 39 . 1 1 49 49 ASP N N 15 0.79048 0.042383 . . 389 ASP N 51414 2 40 . 1 1 50 50 TYR N N 15 0.70234 0.01428 . . 390 TYR N 51414 2 41 . 1 1 51 51 CYS N N 15 0.70117 0.012269 . . 391 CYS N 51414 2 42 . 1 1 52 52 ASP N N 15 0.68924 0.013809 . . 392 ASP N 51414 2 43 . 1 1 53 53 ILE N N 15 0.70992 0.013651 . . 393 ILE N 51414 2 44 . 1 1 54 54 ILE N N 15 0.66025 0.020811 . . 394 ILE N 51414 2 45 . 1 1 55 55 LYS N N 15 0.73135 0.023 . . 395 LYS N 51414 2 46 . 1 1 56 56 HIS N N 15 0.70906 0.014866 . . 396 HIS N 51414 2 47 . 1 1 58 58 MET N N 15 0.6203 0.011318 . . 398 MET N 51414 2 48 . 1 1 59 59 ASP N N 15 0.66565 0.0075826 . . 399 ASP N 51414 2 49 . 1 1 60 60 MET N N 15 0.61695 0.0094719 . . 400 MET N 51414 2 50 . 1 1 61 61 SER N N 15 0.64063 0.010168 . . 401 SER N 51414 2 51 . 1 1 62 62 THR N N 15 0.6626 0.019954 . . 402 THR N 51414 2 52 . 1 1 63 63 ILE N N 15 0.64374 0.012005 . . 403 ILE N 51414 2 53 . 1 1 64 64 LYS N N 15 0.63228 0.010138 . . 404 LYS N 51414 2 54 . 1 1 65 65 SER N N 15 0.61871 0.0096678 . . 405 SER N 51414 2 55 . 1 1 66 66 LYS N N 15 0.68132 0.012303 . . 406 LYS N 51414 2 56 . 1 1 67 67 LEU N N 15 0.64855 0.012107 . . 407 LEU N 51414 2 57 . 1 1 68 68 GLU N N 15 0.66931 0.013256 . . 408 GLU N 51414 2 58 . 1 1 69 69 ALA N N 15 0.66815 0.011952 . . 409 ALA N 51414 2 59 . 1 1 70 70 ARG N N 15 0.75641 0.012817 . . 410 ARG N 51414 2 60 . 1 1 71 71 GLU N N 15 0.71915 0.012308 . . 411 GLU N 51414 2 61 . 1 1 72 72 TYR N N 15 0.73781 0.0086133 . . 412 TYR N 51414 2 62 . 1 1 73 73 ARG N N 15 0.66426 0.010294 . . 413 ARG N 51414 2 63 . 1 1 74 74 ASP N N 15 0.65183 0.0095803 . . 414 ASP N 51414 2 64 . 1 1 75 75 ALA N N 15 0.65233 0.0098266 . . 415 ALA N 51414 2 65 . 1 1 76 76 GLN N N 15 0.6554 0.012518 . . 416 GLN N 51414 2 66 . 1 1 77 77 GLU N N 15 0.63547 0.013402 . . 417 GLU N 51414 2 67 . 1 1 78 78 PHE N N 15 0.61967 0.011717 . . 418 PHE N 51414 2 68 . 1 1 79 79 GLY N N 15 0.66041 0.017841 . . 419 GLY N 51414 2 69 . 1 1 80 80 ALA N N 15 0.69523 0.01081 . . 420 ALA N 51414 2 70 . 1 1 81 81 ASP N N 15 0.63895 0.0096826 . . 421 ASP N 51414 2 71 . 1 1 82 82 VAL N N 15 0.65329 0.01378 . . 422 VAL N 51414 2 72 . 1 1 83 83 ARG N N 15 0.63103 0.015826 . . 423 ARG N 51414 2 73 . 1 1 84 84 LEU N N 15 0.65851 0.034636 . . 424 LEU N 51414 2 74 . 1 1 85 85 MET N N 15 0.60865 0.015122 . . 425 MET N 51414 2 75 . 1 1 86 86 PHE N N 15 0.61443 0.014775 . . 426 PHE N 51414 2 76 . 1 1 87 87 SER N N 15 0.65102 0.088062 . . 427 SER N 51414 2 77 . 1 1 89 89 CYS N N 15 0.60249 0.0115 . . 429 CYS N 51414 2 78 . 1 1 90 90 TYR N N 15 0.60992 0.0305 . . 430 TYR N 51414 2 79 . 1 1 96 96 ASP N N 15 0.74216 0.014066 . . 436 ASP N 51414 2 80 . 1 1 97 97 HIS N N 15 0.83589 0.024313 . . 437 HIS N 51414 2 81 . 1 1 98 98 GLU N N 15 0.6491 0.023102 . . 438 GLU N 51414 2 82 . 1 1 100 100 VAL N N 15 0.65552 0.012506 . . 440 VAL N 51414 2 83 . 1 1 101 101 ALA N N 15 0.65099 0.019609 . . 441 ALA N 51414 2 84 . 1 1 102 102 MET N N 15 0.6487 0.011135 . . 442 MET N 51414 2 85 . 1 1 103 103 ALA N N 15 0.65083 0.014479 . . 443 ALA N 51414 2 86 . 1 1 104 104 ARG N N 15 0.6108 0.060435 . . 444 ARG N 51414 2 87 . 1 1 105 105 LYS N N 15 0.67379 0.026862 . . 445 LYS N 51414 2 88 . 1 1 106 106 LEU N N 15 0.68437 0.023247 . . 446 LEU N 51414 2 89 . 1 1 107 107 GLN N N 15 0.63736 0.031056 . . 447 GLN N 51414 2 90 . 1 1 109 109 VAL N N 15 0.83759 0.1583 . . 449 VAL N 51414 2 91 . 1 1 110 110 PHE N N 15 0.63567 0.011733 . . 450 PHE N 51414 2 92 . 1 1 111 111 GLU N N 15 0.62596 0.026712 . . 451 GLU N 51414 2 93 . 1 1 113 113 ARG N N 15 0.60726 0.022427 . . 453 ARG N 51414 2 94 . 1 1 114 114 PHE N N 15 0.61987 0.029044 . . 454 PHE N 51414 2 95 . 1 1 115 115 ALA N N 15 0.68012 0.011556 . . 455 ALA N 51414 2 96 . 1 1 119 119 ASP N N 15 0.9029 0.0099074 . . 459 ASP N 51414 2 97 . 1 1 120 120 GLU N N 15 1.1254 0.010956 . . 460 GLU N 51414 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 51414 _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' . . . 51414 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 . . 51414 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 2.0543 0.045571 . . . . 343 ALA N 51414 1 2 . 1 1 5 5 GLU N N 15 2.9442 0.046065 . . . . 345 GLU N 51414 1 3 . 1 1 6 6 LYS N N 15 3.6031 0.11639 . . . . 346 LYS N 51414 1 4 . 1 1 7 7 SER N N 15 5.3531 0.31767 . . . . 347 SER N 51414 1 5 . 1 1 10 10 VAL N N 15 14.0638 0.27538 . . . . 350 VAL N 51414 1 6 . 1 1 11 11 SER N N 15 16.9949 0.44657 . . . . 351 SER N 51414 1 7 . 1 1 12 12 GLU N N 15 16.4678 0.7021 . . . . 352 GLU N 51414 1 8 . 1 1 13 13 GLN N N 15 17.2084 0.59958 . . . . 353 GLN N 51414 1 9 . 1 1 14 14 LEU N N 15 19.8868 0.59815 . . . . 354 LEU N 51414 1 10 . 1 1 15 15 LYS N N 15 16.6055 0.44492 . . . . 355 LYS N 51414 1 11 . 1 1 16 16 CYS N N 15 17.806 0.46567 . . . . 356 CYS N 51414 1 12 . 1 1 17 17 CYS N N 15 17.3437 0.5827 . . . . 357 CYS N 51414 1 13 . 1 1 18 18 SER N N 15 17.935 0.37309 . . . . 358 SER N 51414 1 14 . 1 1 19 19 GLY N N 15 17.5678 0.42842 . . . . 359 GLY N 51414 1 15 . 1 1 20 20 ILE N N 15 16.4026 0.43435 . . . . 360 ILE N 51414 1 16 . 1 1 21 21 LEU N N 15 17.2974 0.39129 . . . . 361 LEU N 51414 1 17 . 1 1 22 22 LYS N N 15 16.8337 0.35085 . . . . 362 LYS N 51414 1 18 . 1 1 23 23 GLU N N 15 15.8206 0.33634 . . . . 363 GLU N 51414 1 19 . 1 1 24 24 MET N N 15 18.2302 0.4542 . . . . 364 MET N 51414 1 20 . 1 1 25 25 PHE N N 15 19.4314 0.49483 . . . . 365 PHE N 51414 1 21 . 1 1 26 26 ALA N N 15 16.4559 0.3213 . . . . 366 ALA N 51414 1 22 . 1 1 29 29 HIS N N 15 15.2834 0.42222 . . . . 369 HIS N 51414 1 23 . 1 1 30 30 ALA N N 15 16.2612 0.35848 . . . . 370 ALA N 51414 1 24 . 1 1 31 31 ALA N N 15 17.5844 0.36018 . . . . 371 ALA N 51414 1 25 . 1 1 32 32 TYR N N 15 20.5937 1.18 . . . . 372 TYR N 51414 1 26 . 1 1 33 33 ALA N N 15 16.4026 0.58686 . . . . 373 ALA N 51414 1 27 . 1 1 34 34 TRP N N 15 14.9363 0.33126 . . . . 374 TRP N 51414 1 28 . 1 1 36 36 PHE N N 15 14.1705 0.35572 . . . . 376 PHE N 51414 1 29 . 1 1 37 37 TYR N N 15 17.0688 0.42331 . . . . 377 TYR N 51414 1 30 . 1 1 38 38 LYS N N 15 16.3362 0.25377 . . . . 378 LYS N 51414 1 31 . 1 1 40 40 VAL N N 15 14.7562 0.24649 . . . . 380 VAL N 51414 1 32 . 1 1 41 41 ASP N N 15 15.7878 0.22309 . . . . 381 ASP N 51414 1 33 . 1 1 42 42 VAL N N 15 16.7229 0.26306 . . . . 382 VAL N 51414 1 34 . 1 1 43 43 GLU N N 15 17.8478 0.27883 . . . . 383 GLU N 51414 1 35 . 1 1 44 44 ALA N N 15 17.1219 0.29116 . . . . 384 ALA N 51414 1 36 . 1 1 45 45 LEU N N 15 30.8394 1.4408 . . . . 385 LEU N 51414 1 37 . 1 1 46 46 GLY N N 15 17.5694 0.66891 . . . . 386 GLY N 51414 1 38 . 1 1 47 47 LEU N N 15 14.9749 0.23216 . . . . 387 LEU N 51414 1 39 . 1 1 49 49 ASP N N 15 16.4752 0.75018 . . . . 389 ASP N 51414 1 40 . 1 1 50 50 TYR N N 15 16.3142 0.38076 . . . . 390 TYR N 51414 1 41 . 1 1 51 51 CYS N N 15 15.8822 0.33164 . . . . 391 CYS N 51414 1 42 . 1 1 52 52 ASP N N 15 15.7993 0.43203 . . . . 392 ASP N 51414 1 43 . 1 1 53 53 ILE N N 15 14.6273 0.39469 . . . . 393 ILE N 51414 1 44 . 1 1 54 54 ILE N N 15 18.8159 0.62502 . . . . 394 ILE N 51414 1 45 . 1 1 55 55 LYS N N 15 16.3995 0.53886 . . . . 395 LYS N 51414 1 46 . 1 1 56 56 HIS N N 15 16.7207 0.3041 . . . . 396 HIS N 51414 1 47 . 1 1 58 58 MET N N 15 18.0404 0.4163 . . . . 398 MET N 51414 1 48 . 1 1 59 59 ASP N N 15 16.4886 0.2472 . . . . 399 ASP N 51414 1 49 . 1 1 60 60 MET N N 15 17.8503 0.37758 . . . . 400 MET N 51414 1 50 . 1 1 61 61 SER N N 15 18.6238 0.37658 . . . . 401 SER N 51414 1 51 . 1 1 62 62 THR N N 15 17.3517 0.73683 . . . . 402 THR N 51414 1 52 . 1 1 63 63 ILE N N 15 18.39 0.46165 . . . . 403 ILE N 51414 1 53 . 1 1 64 64 LYS N N 15 19.7838 0.45745 . . . . 404 LYS N 51414 1 54 . 1 1 65 65 SER N N 15 18.4207 0.36488 . . . . 405 SER N 51414 1 55 . 1 1 66 66 LYS N N 15 15.5666 0.35268 . . . . 406 LYS N 51414 1 56 . 1 1 67 67 LEU N N 15 16.9274 0.41978 . . . . 407 LEU N 51414 1 57 . 1 1 68 68 GLU N N 15 18.8758 0.45618 . . . . 408 GLU N 51414 1 58 . 1 1 69 69 ALA N N 15 17.4757 0.44096 . . . . 409 ALA N 51414 1 59 . 1 1 70 70 ARG N N 15 15.3696 0.29743 . . . . 410 ARG N 51414 1 60 . 1 1 71 71 GLU N N 15 16.615 0.38045 . . . . 411 GLU N 51414 1 61 . 1 1 72 72 TYR N N 15 11.7364 0.20918 . . . . 412 TYR N 51414 1 62 . 1 1 73 73 ARG N N 15 13.7821 0.24341 . . . . 413 ARG N 51414 1 63 . 1 1 74 74 ASP N N 15 15.2688 0.25004 . . . . 414 ASP N 51414 1 64 . 1 1 75 75 ALA N N 15 16.598 0.35148 . . . . 415 ALA N 51414 1 65 . 1 1 76 76 GLN N N 15 17.7384 0.46473 . . . . 416 GLN N 51414 1 66 . 1 1 77 77 GLU N N 15 17.0321 0.49234 . . . . 417 GLU N 51414 1 67 . 1 1 78 78 PHE N N 15 17.8006 0.47513 . . . . 418 PHE N 51414 1 68 . 1 1 79 79 GLY N N 15 19.6291 0.77326 . . . . 419 GLY N 51414 1 69 . 1 1 80 80 ALA N N 15 19.2297 0.43516 . . . . 420 ALA N 51414 1 70 . 1 1 81 81 ASP N N 15 18.4286 0.46072 . . . . 421 ASP N 51414 1 71 . 1 1 82 82 VAL N N 15 17.2958 0.51796 . . . . 422 VAL N 51414 1 72 . 1 1 83 83 ARG N N 15 19.9752 0.72254 . . . . 423 ARG N 51414 1 73 . 1 1 84 84 LEU N N 15 20.3717 1.0858 . . . . 424 LEU N 51414 1 74 . 1 1 85 85 MET N N 15 17.884 0.52981 . . . . 425 MET N 51414 1 75 . 1 1 86 86 PHE N N 15 18.4211 0.61378 . . . . 426 PHE N 51414 1 76 . 1 1 87 87 SER N N 15 17.6319 1.7464 . . . . 427 SER N 51414 1 77 . 1 1 89 89 CYS N N 15 18.7947 0.5506 . . . . 429 CYS N 51414 1 78 . 1 1 90 90 TYR N N 15 18.9081 0.85112 . . . . 430 TYR N 51414 1 79 . 1 1 96 96 ASP N N 15 15.0094 0.32352 . . . . 436 ASP N 51414 1 80 . 1 1 97 97 HIS N N 15 16.8974 0.58074 . . . . 437 HIS N 51414 1 81 . 1 1 98 98 GLU N N 15 20.514 0.74519 . . . . 438 GLU N 51414 1 82 . 1 1 100 100 VAL N N 15 18.4116 0.60949 . . . . 440 VAL N 51414 1 83 . 1 1 101 101 ALA N N 15 18.4794 0.73829 . . . . 441 ALA N 51414 1 84 . 1 1 102 102 MET N N 15 18.621 0.46492 . . . . 442 MET N 51414 1 85 . 1 1 103 103 ALA N N 15 18.6397 0.50767 . . . . 443 ALA N 51414 1 86 . 1 1 104 104 ARG N N 15 19.6924 1.5764 . . . . 444 ARG N 51414 1 87 . 1 1 105 105 LYS N N 15 20.4792 0.98042 . . . . 445 LYS N 51414 1 88 . 1 1 106 106 LEU N N 15 19.6782 0.82133 . . . . 446 LEU N 51414 1 89 . 1 1 107 107 GLN N N 15 22.0623 1.2841 . . . . 447 GLN N 51414 1 90 . 1 1 109 109 VAL N N 15 20.7677 3.3894 . . . . 449 VAL N 51414 1 91 . 1 1 110 110 PHE N N 15 18.9518 0.59513 . . . . 450 PHE N 51414 1 92 . 1 1 111 111 GLU N N 15 20.1482 0.92231 . . . . 451 GLU N 51414 1 93 . 1 1 113 113 ARG N N 15 20.509 1.1275 . . . . 453 ARG N 51414 1 94 . 1 1 114 114 PHE N N 15 20.8413 1.1857 . . . . 454 PHE N 51414 1 95 . 1 1 115 115 ALA N N 15 16.7754 0.41556 . . . . 455 ALA N 51414 1 96 . 1 1 119 119 ASP N N 15 10.2571 0.12394 . . . . 459 ASP N 51414 1 97 . 1 1 120 120 GLU N N 15 4.1974 0.062048 . . . . 460 GLU N 51414 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 51414 _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' . . . 51414 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 . . 51414 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 2.3533 0.029075 . . . . 343 ALA N 51414 2 2 . 1 1 5 5 GLU N N 15 3.373 0.028672 . . . . 345 GLU N 51414 2 3 . 1 1 6 6 LYS N N 15 4.0894 0.064976 . . . . 346 LYS N 51414 2 4 . 1 1 7 7 SER N N 15 5.7986 0.2018 . . . . 347 SER N 51414 2 5 . 1 1 10 10 VAL N N 15 17.8438 0.1961 . . . . 350 VAL N 51414 2 6 . 1 1 11 11 SER N N 15 23.0082 0.36896 . . . . 351 SER N 51414 2 7 . 1 1 12 12 GLU N N 15 21.3325 0.81514 . . . . 352 GLU N 51414 2 8 . 1 1 13 13 GLN N N 15 22.0314 0.57671 . . . . 353 GLN N 51414 2 9 . 1 1 14 14 LEU N N 15 22.5602 0.43092 . . . . 354 LEU N 51414 2 10 . 1 1 15 15 LYS N N 15 22.7631 0.30021 . . . . 355 LYS N 51414 2 11 . 1 1 16 16 CYS N N 15 21.7454 0.30676 . . . . 356 CYS N 51414 2 12 . 1 1 17 17 CYS N N 15 23.9338 0.48109 . . . . 357 CYS N 51414 2 13 . 1 1 18 18 SER N N 15 21.9569 0.28352 . . . . 358 SER N 51414 2 14 . 1 1 19 19 GLY N N 15 22.4517 0.38603 . . . . 359 GLY N 51414 2 15 . 1 1 20 20 ILE N N 15 22.3275 0.35535 . . . . 360 ILE N 51414 2 16 . 1 1 21 21 LEU N N 15 23.7383 0.39244 . . . . 361 LEU N 51414 2 17 . 1 1 22 22 LYS N N 15 23.3205 0.34894 . . . . 362 LYS N 51414 2 18 . 1 1 23 23 GLU N N 15 21.7074 0.32296 . . . . 363 GLU N 51414 2 19 . 1 1 24 24 MET N N 15 22.7258 0.39976 . . . . 364 MET N 51414 2 20 . 1 1 25 25 PHE N N 15 23.84 0.39968 . . . . 365 PHE N 51414 2 21 . 1 1 26 26 ALA N N 15 20.5116 0.22415 . . . . 366 ALA N 51414 2 22 . 1 1 29 29 HIS N N 15 19.6856 0.27518 . . . . 369 HIS N 51414 2 23 . 1 1 30 30 ALA N N 15 20.343 0.28714 . . . . 370 ALA N 51414 2 24 . 1 1 31 31 ALA N N 15 21.8927 0.347 . . . . 371 ALA N 51414 2 25 . 1 1 32 32 TYR N N 15 24.146 1.0682 . . . . 372 TYR N 51414 2 26 . 1 1 33 33 ALA N N 15 20.5066 0.48848 . . . . 373 ALA N 51414 2 27 . 1 1 34 34 TRP N N 15 19.1037 0.30059 . . . . 374 TRP N 51414 2 28 . 1 1 36 36 PHE N N 15 18.6227 0.31985 . . . . 376 PHE N 51414 2 29 . 1 1 37 37 TYR N N 15 21.8484 0.37491 . . . . 377 TYR N 51414 2 30 . 1 1 38 38 LYS N N 15 20.7301 0.23762 . . . . 378 LYS N 51414 2 31 . 1 1 40 40 VAL N N 15 20.1743 0.25674 . . . . 380 VAL N 51414 2 32 . 1 1 41 41 ASP N N 15 21.0684 0.19876 . . . . 381 ASP N 51414 2 33 . 1 1 42 42 VAL N N 15 19.3359 0.19759 . . . . 382 VAL N 51414 2 34 . 1 1 43 43 GLU N N 15 22.3213 0.24691 . . . . 383 GLU N 51414 2 35 . 1 1 44 44 ALA N N 15 21.571 0.27476 . . . . 384 ALA N 51414 2 36 . 1 1 45 45 LEU N N 15 40.8347 2.1389 . . . . 385 LEU N 51414 2 37 . 1 1 46 46 GLY N N 15 22.0557 0.97846 . . . . 386 GLY N 51414 2 38 . 1 1 47 47 LEU N N 15 19.6251 0.21593 . . . . 387 LEU N 51414 2 39 . 1 1 49 49 ASP N N 15 21.9426 0.88824 . . . . 389 ASP N 51414 2 40 . 1 1 50 50 TYR N N 15 21.5412 0.39173 . . . . 390 TYR N 51414 2 41 . 1 1 51 51 CYS N N 15 22.3342 0.34987 . . . . 391 CYS N 51414 2 42 . 1 1 52 52 ASP N N 15 21.136 0.36418 . . . . 392 ASP N 51414 2 43 . 1 1 53 53 ILE N N 15 18.2915 0.2877 . . . . 393 ILE N 51414 2 44 . 1 1 54 54 ILE N N 15 28.4283 0.9099 . . . . 394 ILE N 51414 2 45 . 1 1 55 55 LYS N N 15 22.2951 0.6363 . . . . 395 LYS N 51414 2 46 . 1 1 56 56 HIS N N 15 21.3556 0.37004 . . . . 396 HIS N 51414 2 47 . 1 1 58 58 MET N N 15 21.7667 0.31725 . . . . 398 MET N 51414 2 48 . 1 1 59 59 ASP N N 15 21.2523 0.20695 . . . . 399 ASP N 51414 2 49 . 1 1 60 60 MET N N 15 22.4411 0.28686 . . . . 400 MET N 51414 2 50 . 1 1 61 61 SER N N 15 23.8491 0.36364 . . . . 401 SER N 51414 2 51 . 1 1 62 62 THR N N 15 21.1519 0.49991 . . . . 402 THR N 51414 2 52 . 1 1 63 63 ILE N N 15 23.0113 0.3775 . . . . 403 ILE N 51414 2 53 . 1 1 64 64 LYS N N 15 23.914 0.37076 . . . . 404 LYS N 51414 2 54 . 1 1 65 65 SER N N 15 21.7755 0.30924 . . . . 405 SER N 51414 2 55 . 1 1 66 66 LYS N N 15 22.0686 0.33153 . . . . 406 LYS N 51414 2 56 . 1 1 67 67 LEU N N 15 22.1839 0.38902 . . . . 407 LEU N 51414 2 57 . 1 1 68 68 GLU N N 15 21.8412 0.37182 . . . . 408 GLU N 51414 2 58 . 1 1 69 69 ALA N N 15 21.4736 0.33253 . . . . 409 ALA N 51414 2 59 . 1 1 70 70 ARG N N 15 19.1702 0.28161 . . . . 410 ARG N 51414 2 60 . 1 1 71 71 GLU N N 15 19.4329 0.28201 . . . . 411 GLU N 51414 2 61 . 1 1 72 72 TYR N N 15 15.8304 0.17137 . . . . 412 TYR N 51414 2 62 . 1 1 73 73 ARG N N 15 19.1283 0.24942 . . . . 413 ARG N 51414 2 63 . 1 1 74 74 ASP N N 15 21.0551 0.27874 . . . . 414 ASP N 51414 2 64 . 1 1 75 75 ALA N N 15 22.9307 0.32055 . . . . 415 ALA N 51414 2 65 . 1 1 76 76 GLN N N 15 21.2047 0.36309 . . . . 416 GLN N 51414 2 66 . 1 1 77 77 GLU N N 15 23.3822 0.41207 . . . . 417 GLU N 51414 2 67 . 1 1 78 78 PHE N N 15 21.8862 0.37571 . . . . 418 PHE N 51414 2 68 . 1 1 79 79 GLY N N 15 23.8271 0.61197 . . . . 419 GLY N 51414 2 69 . 1 1 80 80 ALA N N 15 24.8199 0.42332 . . . . 420 ALA N 51414 2 70 . 1 1 81 81 ASP N N 15 22.9986 0.33333 . . . . 421 ASP N 51414 2 71 . 1 1 82 82 VAL N N 15 23.7074 0.55779 . . . . 422 VAL N 51414 2 72 . 1 1 83 83 ARG N N 15 23.7566 0.56296 . . . . 423 ARG N 51414 2 73 . 1 1 84 84 LEU N N 15 31.7162 2.007 . . . . 424 LEU N 51414 2 74 . 1 1 85 85 MET N N 15 24.2943 0.56904 . . . . 425 MET N 51414 2 75 . 1 1 86 86 PHE N N 15 24.8766 0.53772 . . . . 426 PHE N 51414 2 76 . 1 1 87 87 SER N N 15 26.4784 3.2817 . . . . 427 SER N 51414 2 77 . 1 1 89 89 CYS N N 15 24.4438 0.43635 . . . . 429 CYS N 51414 2 78 . 1 1 90 90 TYR N N 15 26.9822 1.3681 . . . . 430 TYR N 51414 2 79 . 1 1 96 96 ASP N N 15 19.5336 0.34114 . . . . 436 ASP N 51414 2 80 . 1 1 97 97 HIS N N 15 20.8843 0.57778 . . . . 437 HIS N 51414 2 81 . 1 1 98 98 GLU N N 15 27.9827 0.92216 . . . . 438 GLU N 51414 2 82 . 1 1 100 100 VAL N N 15 23.1726 0.45142 . . . . 440 VAL N 51414 2 83 . 1 1 101 101 ALA N N 15 22.8006 0.65121 . . . . 441 ALA N 51414 2 84 . 1 1 102 102 MET N N 15 22.2132 0.34911 . . . . 442 MET N 51414 2 85 . 1 1 103 103 ALA N N 15 21.8024 0.45049 . . . . 443 ALA N 51414 2 86 . 1 1 104 104 ARG N N 15 27.2806 2.6401 . . . . 444 ARG N 51414 2 87 . 1 1 105 105 LYS N N 15 27.505 1.1283 . . . . 445 LYS N 51414 2 88 . 1 1 106 106 LEU N N 15 24.1101 0.79957 . . . . 446 LEU N 51414 2 89 . 1 1 107 107 GLN N N 15 33.9871 2.02 . . . . 447 GLN N 51414 2 90 . 1 1 109 109 VAL N N 15 29.5706 8.0649 . . . . 449 VAL N 51414 2 91 . 1 1 110 110 PHE N N 15 24.1836 0.4277 . . . . 450 PHE N 51414 2 92 . 1 1 111 111 GLU N N 15 28.9063 1.4796 . . . . 451 GLU N 51414 2 93 . 1 1 113 113 ARG N N 15 27.211 1.1168 . . . . 453 ARG N 51414 2 94 . 1 1 114 114 PHE N N 15 25.3284 1.1796 . . . . 454 PHE N 51414 2 95 . 1 1 115 115 ALA N N 15 22.0167 0.37502 . . . . 455 ALA N 51414 2 96 . 1 1 119 119 ASP N N 15 13.8508 0.10161 . . . . 459 ASP N 51414 2 97 . 1 1 120 120 GLU N N 15 4.76 0.041167 . . . . 460 GLU N 51414 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 51414 _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' . . . 51414 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 . . 51414 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 3.302 0.591 . . . . . . . 347 SER N 51414 1 2 . 1 1 10 10 VAL N N 15 1 . 1 10 10 VAL N N 15 12.115 0.225 . . . . . . . 350 VAL N 51414 1 3 . 1 1 11 11 SER N N 15 1 . 1 11 11 SER N N 15 14.57 0.358 . . . . . . . 351 SER N 51414 1 4 . 1 1 12 12 GLU N N 15 1 . 1 12 12 GLU N N 15 16.662 0.8 . . . . . . . 352 GLU N 51414 1 5 . 1 1 13 13 GLN N N 15 1 . 1 13 13 GLN N N 15 17.095 0.607 . . . . . . . 353 GLN N 51414 1 6 . 1 1 14 14 LEU N N 15 1 . 1 14 14 LEU N N 15 18.837 0.409 . . . . . . . 354 LEU N 51414 1 7 . 1 1 15 15 LYS N N 15 1 . 1 15 15 LYS N N 15 18.395 0.314 . . . . . . . 355 LYS N 51414 1 8 . 1 1 16 16 CYS N N 15 1 . 1 16 16 CYS N N 15 18.054 0.324 . . . . . . . 356 CYS N 51414 1 9 . 1 1 17 17 CYS N N 15 1 . 1 17 17 CYS N N 15 17.831 0.457 . . . . . . . 357 CYS N 51414 1 10 . 1 1 18 18 SER N N 15 1 . 1 18 18 SER N N 15 17.961 0.303 . . . . . . . 358 SER N 51414 1 11 . 1 1 19 19 GLY N N 15 1 . 1 19 19 GLY N N 15 18.543 0.399 . . . . . . . 359 GLY N 51414 1 12 . 1 1 20 20 ILE N N 15 1 . 1 20 20 ILE N N 15 19.712 0.397 . . . . . . . 360 ILE N 51414 1 13 . 1 1 21 21 LEU N N 15 1 . 1 21 21 LEU N N 15 18.488 0.382 . . . . . . . 361 LEU N 51414 1 14 . 1 1 22 22 LYS N N 15 1 . 1 22 22 LYS N N 15 17.856 0.33 . . . . . . . 362 LYS N 51414 1 15 . 1 1 23 23 GLU N N 15 1 . 1 23 23 GLU N N 15 17.992 0.314 . . . . . . . 363 GLU N 51414 1 16 . 1 1 24 24 MET N N 15 1 . 1 24 24 MET N N 15 17.117 0.393 . . . . . . . 364 MET N 51414 1 17 . 1 1 25 25 PHE N N 15 1 . 1 25 25 PHE N N 15 18.089 0.385 . . . . . . . 365 PHE N 51414 1 18 . 1 1 26 26 ALA N N 15 1 . 1 26 26 ALA N N 15 17.007 0.238 . . . . . . . 366 ALA N 51414 1 19 . 1 1 29 29 HIS N N 15 1 . 1 29 29 HIS N N 15 15.178 0.309 . . . . . . . 369 HIS N 51414 1 20 . 1 1 30 30 ALA N N 15 1 . 1 30 30 ALA N N 15 17.502 0.309 . . . . . . . 370 ALA N 51414 1 21 . 1 1 31 31 ALA N N 15 1 . 1 31 31 ALA N N 15 16.627 0.301 . . . . . . . 371 ALA N 51414 1 22 . 1 1 32 32 TYR N N 15 1 . 1 32 32 TYR N N 15 19.136 0.962 . . . . . . . 372 TYR N 51414 1 23 . 1 1 33 33 ALA N N 15 1 . 1 33 33 ALA N N 15 14.639 0.462 . . . . . . . 373 ALA N 51414 1 24 . 1 1 34 34 TRP N N 15 1 . 1 34 34 TRP N N 15 15.068 0.344 . . . . . . . 374 TRP N 51414 1 25 . 1 1 36 36 PHE N N 15 1 . 1 36 36 PHE N N 15 14.283 0.351 . . . . . . . 376 PHE N 51414 1 26 . 1 1 37 37 TYR N N 15 1 . 1 37 37 TYR N N 15 17.925 0.354 . . . . . . . 377 TYR N 51414 1 27 . 1 1 38 38 LYS N N 15 1 . 1 38 38 LYS N N 15 15.944 0.247 . . . . . . . 378 LYS N 51414 1 28 . 1 1 40 40 VAL N N 15 1 . 1 40 40 VAL N N 15 15.812 0.259 . . . . . . . 380 VAL N 51414 1 29 . 1 1 41 41 ASP N N 15 1 . 1 41 41 ASP N N 15 15.499 0.215 . . . . . . . 381 ASP N 51414 1 30 . 1 1 42 42 VAL N N 15 1 . 1 42 42 VAL N N 15 15.333 0.252 . . . . . . . 382 VAL N 51414 1 31 . 1 1 43 43 GLU N N 15 1 . 1 43 43 GLU N N 15 18.484 0.26 . . . . . . . 383 GLU N 51414 1 32 . 1 1 44 44 ALA N N 15 1 . 1 44 44 ALA N N 15 17.612 0.309 . . . . . . . 384 ALA N 51414 1 33 . 1 1 45 45 LEU N N 15 1 . 1 45 45 LEU N N 15 14.436 1.225 . . . . . . . 385 LEU N 51414 1 34 . 1 1 46 46 GLY N N 15 1 . 1 46 46 GLY N N 15 16.813 1.195 . . . . . . . 386 GLY N 51414 1 35 . 1 1 47 47 LEU N N 15 1 . 1 47 47 LEU N N 15 14.596 0.249 . . . . . . . 387 LEU N 51414 1 36 . 1 1 49 49 ASP N N 15 1 . 1 49 49 ASP N N 15 15.87 0.971 . . . . . . . 389 ASP N 51414 1 37 . 1 1 50 50 TYR N N 15 1 . 1 50 50 TYR N N 15 18.126 0.41 . . . . . . . 390 TYR N 51414 1 38 . 1 1 51 51 CYS N N 15 1 . 1 51 51 CYS N N 15 14.953 0.34 . . . . . . . 391 CYS N 51414 1 39 . 1 1 52 52 ASP N N 15 1 . 1 52 52 ASP N N 15 15.119 0.376 . . . . . . . 392 ASP N 51414 1 40 . 1 1 53 53 ILE N N 15 1 . 1 53 53 ILE N N 15 14.113 0.322 . . . . . . . 393 ILE N 51414 1 41 . 1 1 55 55 LYS N N 15 1 . 1 55 55 LYS N N 15 13.094 0.532 . . . . . . . 395 LYS N 51414 1 42 . 1 1 56 56 HIS N N 15 1 . 1 56 56 HIS N N 15 16.055 0.377 . . . . . . . 396 HIS N 51414 1 43 . 1 1 58 58 MET N N 15 1 . 1 58 58 MET N N 15 17.372 0.319 . . . . . . . 398 MET N 51414 1 44 . 1 1 59 59 ASP N N 15 1 . 1 59 59 ASP N N 15 16.211 0.183 . . . . . . . 399 ASP N 51414 1 45 . 1 1 60 60 MET N N 15 1 . 1 60 60 MET N N 15 19.094 0.306 . . . . . . . 400 MET N 51414 1 46 . 1 1 61 61 SER N N 15 1 . 1 61 61 SER N N 15 19.249 0.314 . . . . . . . 401 SER N 51414 1 47 . 1 1 62 62 THR N N 15 1 . 1 62 62 THR N N 15 18.336 0.506 . . . . . . . 402 THR N 51414 1 48 . 1 1 63 63 ILE N N 15 1 . 1 63 63 ILE N N 15 20.095 0.378 . . . . . . . 403 ILE N 51414 1 49 . 1 1 64 64 LYS N N 15 1 . 1 64 64 LYS N N 15 18.279 0.313 . . . . . . . 404 LYS N 51414 1 50 . 1 1 65 65 SER N N 15 1 . 1 65 65 SER N N 15 18.323 0.297 . . . . . . . 405 SER N 51414 1 51 . 1 1 66 66 LYS N N 15 1 . 1 66 66 LYS N N 15 19.605 0.359 . . . . . . . 406 LYS N 51414 1 52 . 1 1 67 67 LEU N N 15 1 . 1 67 67 LEU N N 15 20.758 0.395 . . . . . . . 407 LEU N 51414 1 53 . 1 1 68 68 GLU N N 15 1 . 1 68 68 GLU N N 15 18.389 0.414 . . . . . . . 408 GLU N 51414 1 54 . 1 1 69 69 ALA N N 15 1 . 1 69 69 ALA N N 15 16.33 0.378 . . . . . . . 409 ALA N 51414 1 55 . 1 1 70 70 ARG N N 15 1 . 1 70 70 ARG N N 15 17.829 0.366 . . . . . . . 410 ARG N 51414 1 56 . 1 1 71 71 GLU N N 15 1 . 1 71 71 GLU N N 15 15.384 0.328 . . . . . . . 411 GLU N 51414 1 57 . 1 1 72 72 TYR N N 15 1 . 1 72 72 TYR N N 15 12.694 0.218 . . . . . . . 412 TYR N 51414 1 58 . 1 1 73 73 ARG N N 15 1 . 1 73 73 ARG N N 15 17.273 0.284 . . . . . . . 413 ARG N 51414 1 59 . 1 1 74 74 ASP N N 15 1 . 1 74 74 ASP N N 15 16.926 0.311 . . . . . . . 414 ASP N 51414 1 60 . 1 1 75 75 ALA N N 15 1 . 1 75 75 ALA N N 15 18.013 0.334 . . . . . . . 415 ALA N 51414 1 61 . 1 1 76 76 GLN N N 15 1 . 1 76 76 GLN N N 15 17.711 0.409 . . . . . . . 416 GLN N 51414 1 62 . 1 1 77 77 GLU N N 15 1 . 1 77 77 GLU N N 15 19.538 0.472 . . . . . . . 417 GLU N 51414 1 63 . 1 1 78 78 PHE N N 15 1 . 1 78 78 PHE N N 15 20.255 0.52 . . . . . . . 418 PHE N 51414 1 64 . 1 1 79 79 GLY N N 15 1 . 1 79 79 GLY N N 15 18.526 0.612 . . . . . . . 419 GLY N 51414 1 65 . 1 1 80 80 ALA N N 15 1 . 1 80 80 ALA N N 15 19.605 0.376 . . . . . . . 420 ALA N 51414 1 66 . 1 1 81 81 ASP N N 15 1 . 1 81 81 ASP N N 15 18.169 0.409 . . . . . . . 421 ASP N 51414 1 67 . 1 1 82 82 VAL N N 15 1 . 1 82 82 VAL N N 15 19.425 0.438 . . . . . . . 422 VAL N 51414 1 68 . 1 1 83 83 ARG N N 15 1 . 1 83 83 ARG N N 15 17.191 0.574 . . . . . . . 423 ARG N 51414 1 69 . 1 1 84 84 LEU N N 15 1 . 1 84 84 LEU N N 15 23.666 2.24 . . . . . . . 424 LEU N 51414 1 70 . 1 1 85 85 MET N N 15 1 . 1 85 85 MET N N 15 18.501 0.516 . . . . . . . 425 MET N 51414 1 71 . 1 1 86 86 PHE N N 15 1 . 1 86 86 PHE N N 15 20.054 0.54 . . . . . . . 426 PHE N 51414 1 72 . 1 1 87 87 SER N N 15 1 . 1 87 87 SER N N 15 20.068 2.639 . . . . . . . 427 SER N 51414 1 73 . 1 1 89 89 CYS N N 15 1 . 1 89 89 CYS N N 15 19.558 0.383 . . . . . . . 429 CYS N 51414 1 74 . 1 1 90 90 TYR N N 15 1 . 1 90 90 TYR N N 15 18.797 1.353 . . . . . . . 430 TYR N 51414 1 75 . 1 1 96 96 ASP N N 15 1 . 1 96 96 ASP N N 15 15.97 0.361 . . . . . . . 436 ASP N 51414 1 76 . 1 1 97 97 HIS N N 15 1 . 1 97 97 HIS N N 15 16.05 0.569 . . . . . . . 437 HIS N 51414 1 77 . 1 1 98 98 GLU N N 15 1 . 1 98 98 GLU N N 15 19.006 0.71 . . . . . . . 438 GLU N 51414 1 78 . 1 1 100 100 VAL N N 15 1 . 1 100 100 VAL N N 15 20.854 0.457 . . . . . . . 440 VAL N 51414 1 79 . 1 1 101 101 ALA N N 15 1 . 1 101 101 ALA N N 15 19.935 0.681 . . . . . . . 441 ALA N 51414 1 80 . 1 1 102 102 MET N N 15 1 . 1 102 102 MET N N 15 17.807 0.389 . . . . . . . 442 MET N 51414 1 81 . 1 1 103 103 ALA N N 15 1 . 1 103 103 ALA N N 15 17.531 0.49 . . . . . . . 443 ALA N 51414 1 82 . 1 1 104 104 ARG N N 15 1 . 1 104 104 ARG N N 15 19.064 1.746 . . . . . . . 444 ARG N 51414 1 83 . 1 1 105 105 LYS N N 15 1 . 1 105 105 LYS N N 15 17.916 1.019 . . . . . . . 445 LYS N 51414 1 84 . 1 1 106 106 LEU N N 15 1 . 1 106 106 LEU N N 15 19.999 0.76 . . . . . . . 446 LEU N 51414 1 85 . 1 1 107 107 GLN N N 15 1 . 1 107 107 GLN N N 15 19.092 2.089 . . . . . . . 447 GLN N 51414 1 86 . 1 1 109 109 VAL N N 15 1 . 1 109 109 VAL N N 15 19.155 5.871 . . . . . . . 449 VAL N 51414 1 87 . 1 1 110 110 PHE N N 15 1 . 1 110 110 PHE N N 15 19.292 0.436 . . . . . . . 450 PHE N 51414 1 88 . 1 1 111 111 GLU N N 15 1 . 1 111 111 GLU N N 15 21.06 1.416 . . . . . . . 451 GLU N 51414 1 89 . 1 1 113 113 ARG N N 15 1 . 1 113 113 ARG N N 15 18.761 1.296 . . . . . . . 453 ARG N 51414 1 90 . 1 1 114 114 PHE N N 15 1 . 1 114 114 PHE N N 15 18.868 1.274 . . . . . . . 454 PHE N 51414 1 91 . 1 1 115 115 ALA N N 15 1 . 1 115 115 ALA N N 15 17.818 0.416 . . . . . . . 455 ALA N 51414 1 92 . 1 1 119 119 ASP N N 15 1 . 1 119 119 ASP N N 15 9.801 0.179 . . . . . . . 459 ASP N 51414 1 93 . 1 1 120 120 GLU N N 15 1 . 1 120 120 GLU N N 15 2.913 0.111 . . . . . . . 460 GLU N 51414 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 51414 _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 . . 51414 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 0.052673 0.0012242 . . 3.613e-11 5.0217e-12 3.613e-11 5.0217e-12 . . 0.51431 0.020507 0.10242 0.0044243 . . . . . . . . 343 ALA N 51414 1 2 . 1 1 5 5 GLU N N 15 0.10075 0.0015313 . . 2.675e-11 5.0796e-12 2.675e-11 5.0796e-12 . . 0.60904 0.016565 0.16542 0.0047477 . . . . . . . . 345 GLU N 51414 1 3 . 1 1 6 6 LYS N N 15 0.12106 0.003445 . . 3.4556e-11 6.5082e-12 3.4556e-11 6.5082e-12 . . 0.57267 0.024528 0.21139 0.0088271 . . . . . . . . 346 LYS N 51414 1 4 . 1 1 7 7 SER N N 15 0.24904 0.015031 . . 3.7645e-11 8.9542e-12 3.7645e-11 8.9542e-12 . . 0.55063 0.032815 0.45228 0.024791 . . . . . . . . 347 SER N 51414 1 5 . 1 1 10 10 VAL N N 15 0.69253 0.039822 . . . . . . . . 0.84679 0.028285 0.81783 0.020852 . . . . . . . . 350 VAL N 51414 1 6 . 1 1 11 11 SER N N 15 0.63197 0.059464 . . . . . . . . 0.76789 0.043375 0.823 0.032584 . . . . . . . . 351 SER N 51414 1 7 . 1 1 12 12 GLU N N 15 0.85566 0.027605 1.3926e-11 9.7623e-12 . . . . . . . . . . . . . . . . . . 352 GLU N 51414 1 8 . 1 1 13 13 GLN N N 15 0.83737 0.021252 2.2058e-11 6.7976e-12 . . . . . . . . . . . . . . . . . . 353 GLN N 51414 1 9 . 1 1 14 14 LEU N N 15 0.83524 0.012814 . . . . . . . . . . . . . . . . . . . . 354 LEU N 51414 1 10 . 1 1 15 15 LYS N N 15 0.82752 0.011013 . . . . . . . . . . . . . . . . . . . . 355 LYS N 51414 1 11 . 1 1 16 16 CYS N N 15 0.79544 0.047823 . . . . . . . . 0.81882 0.075254 0.97145 0.055683 . . . . . . . . 356 CYS N 51414 1 12 . 1 1 17 17 CYS N N 15 0.78245 0.015837 7.9085e-12 3.2093e-12 . . . . . . . . . . . . . . . . . . 357 CYS N 51414 1 13 . 1 1 18 18 SER N N 15 0.8048 0.0090908 . . . . . . . . . . . . . . . . . . . . 358 SER N 51414 1 14 . 1 1 19 19 GLY N N 15 0.86601 0.012846 . . . . . . . . . . . . . . . . . . . . 359 GLY N 51414 1 15 . 1 1 20 20 ILE N N 15 0.88333 0.012818 . . . . . . . . . . . . . . . . . . . . 360 ILE N 51414 1 16 . 1 1 21 21 LEU N N 15 0.86712 0.011243 . . . . . . . . . . . . . . . . . . . . 361 LEU N 51414 1 17 . 1 1 22 22 LYS N N 15 0.80526 0.0093457 5.5637e-12 2.5009e-12 . . . . . . . . . . . . . . . . . . 362 LYS N 51414 1 18 . 1 1 23 23 GLU N N 15 0.57203 0.099011 . . . . . . . . 0.69366 0.04337 0.82465 0.099587 . . . . . . . . 363 GLU N 51414 1 19 . 1 1 24 24 MET N N 15 0.80869 0.012484 4.8339e-12 2.868e-12 . . . . . . . . . . . . . . . . . . 364 MET N 51414 1 20 . 1 1 25 25 PHE N N 15 0.76318 0.012192 3.3251e-12 2.064e-12 . . . . . . . . . . . . . . . . . . 365 PHE N 51414 1 21 . 1 1 26 26 ALA N N 15 0.84857 0.0085552 . . . . . . . . . . . . . . . . . . . . 366 ALA N 51414 1 22 . 1 1 29 29 HIS N N 15 0.78879 0.058238 . . . . . . . . 0.8125 0.076974 0.97083 0.049609 . . . . . . . . 369 HIS N 51414 1 23 . 1 1 30 30 ALA N N 15 0.80495 0.010579 6.3622e-12 2.8166e-12 . . . . . . . . . . . . . . . . . . 370 ALA N 51414 1 24 . 1 1 31 31 ALA N N 15 0.88182 0.010955 . . . . . . . . . . . . . . . . . . . . 371 ALA N 51414 1 25 . 1 1 32 32 TYR N N 15 0.75256 0.026397 . . . . . . . . . . . . . . . . . . . . 372 TYR N 51414 1 26 . 1 1 33 33 ALA N N 15 0.80348 0.01798 . . . . . . . . . . . . . . . . . . . . 373 ALA N 51414 1 27 . 1 1 34 34 TRP N N 15 0.60647 0.083707 . . . . . . . . 0.75563 0.041 0.8026 0.079419 . . . . . . . . 374 TRP N 51414 1 28 . 1 1 36 36 PHE N N 15 0.55364 0.10079 . . . . . . . . 0.71554 0.043194 0.77375 0.10498 . . . . . . . . 376 PHE N 51414 1 29 . 1 1 37 37 TYR N N 15 0.86137 0.011454 . . . . . . . . . . . . . . . . . . . . 377 TYR N 51414 1 30 . 1 1 38 38 LYS N N 15 0.81329 0.0078172 . . . . . . . . . . . . . . . . . . . . 378 LYS N 51414 1 31 . 1 1 40 40 VAL N N 15 0.56288 0.076332 . . . . . . . . 0.66137 0.034208 0.85109 0.079773 . . . . . . . . 380 VAL N 51414 1 32 . 1 1 41 41 ASP N N 15 0.60581 0.045999 . . . . . . . . 0.7404 0.029769 0.81823 0.0305 . . . . . . . . 381 ASP N 51414 1 33 . 1 1 42 42 VAL N N 15 0.76377 0.0073649 1.8342e-11 1.9618e-12 . . . . . . . . . . . . . . . . . . 382 VAL N 51414 1 34 . 1 1 43 43 GLU N N 15 0.76849 0.023474 . . . . . . . . 0.79537 0.051948 0.96621 0.041281 . . . . . . . . 383 GLU N 51414 1 35 . 1 1 44 44 ALA N N 15 0.75237 0.0079745 1.4124e-11 1.8993e-12 . . . . . . . . . . . . . . . . . . 384 ALA N 51414 1 36 . 1 1 45 45 LEU N N 15 0.79738 0.083529 . . . . . . . . 0.82758 0.095307 0.96351 0.067792 . . . . . . . . 385 LEU N 51414 1 37 . 1 1 46 46 GLY N N 15 0.85445 0.027259 1.6771e-11 9.157e-12 . . . . . . . . . . . . . . . . . . 386 GLY N 51414 1 38 . 1 1 47 47 LEU N N 15 0.73304 0.034699 . . . . . . . . 0.77211 0.050498 0.94939 0.03547 . . . . . . . . 387 LEU N 51414 1 39 . 1 1 49 49 ASP N N 15 0.69491 0.13538 . . . . . . . . 0.7833 0.10021 0.88716 0.088982 . . . . . . . . 389 ASP N 51414 1 40 . 1 1 50 50 TYR N N 15 0.79021 0.011845 5.3662e-12 3.2151e-12 . . . . . . . . . . . . . . . . . . 390 TYR N 51414 1 41 . 1 1 51 51 CYS N N 15 0.80343 0.011414 5.8073e-12 2.9465e-12 . . . . . . . . . . . . . . . . . . 391 CYS N 51414 1 42 . 1 1 52 52 ASP N N 15 0.58969 0.075834 . . . . . . . . 0.6609 0.054098 0.89226 0.053291 . . . . . . . . 392 ASP N 51414 1 43 . 1 1 53 53 ILE N N 15 0.76369 0.012198 8.9028e-12 2.7432e-12 . . . . . . . . . . . . . . . . . . 393 ILE N 51414 1 44 . 1 1 54 54 ILE N N 15 0.4348 0.17766 . . . . . . . . 0.58043 0.093812 0.7491 0.22551 . . . . . . . . 394 ILE N 51414 1 45 . 1 1 55 55 LYS N N 15 0.86407 0.019386 . . . . . . . . . . . . . . . . . . . . 395 LYS N 51414 1 46 . 1 1 56 56 HIS N N 15 0.77432 0.047024 . . . . . . . . 0.80208 0.069755 0.96538 0.048622 . . . . . . . . 396 HIS N 51414 1 47 . 1 1 58 58 MET N N 15 0.71633 0.010617 . . . . . . . . . . . . . . . . . . . . 398 MET N 51414 1 48 . 1 1 59 59 ASP N N 15 0.83808 0.0073645 . . . . . . . . . . . . . . . . . . . . 399 ASP N 51414 1 49 . 1 1 60 60 MET N N 15 0.80251 0.0096152 . . . . . . . . . . . . . . . . . . . . 400 MET N 51414 1 50 . 1 1 61 61 SER N N 15 0.80487 0.0097111 . . . . . . . . . . . . . . . . . . . . 401 SER N 51414 1 51 . 1 1 62 62 THR N N 15 0.78348 0.018932 9.1555e-12 3.42e-12 . . . . . . . . . . . . . . . . . . 402 THR N 51414 1 52 . 1 1 63 63 ILE N N 15 0.82204 0.011197 . . . . . . . . . . . . . . . . . . . . 403 ILE N 51414 1 53 . 1 1 64 64 LYS N N 15 0.81832 0.0099835 4.7847e-12 2.6612e-12 . . . . . . . . . . . . . . . . . . 404 LYS N 51414 1 54 . 1 1 65 65 SER N N 15 0.75521 0.008649 . . . . . . . . . . . . . . . . . . . . 405 SER N 51414 1 55 . 1 1 66 66 LYS N N 15 0.8192 0.011601 . . . . . . . . . . . . . . . . . . . . 406 LYS N 51414 1 56 . 1 1 67 67 LEU N N 15 0.80403 0.011591 . . . . . . . . . . . . . . . . . . . . 407 LEU N 51414 1 57 . 1 1 68 68 GLU N N 15 0.85218 0.011637 . . . . . . . . . . . . . . . . . . . . 408 GLU N 51414 1 58 . 1 1 69 69 ALA N N 15 0.81724 0.011282 . . . . . . . . . . . . . . . . . . . . 409 ALA N 51414 1 59 . 1 1 70 70 ARG N N 15 0.68079 0.07572 . . . . . . . . 0.79949 0.036386 0.85153 0.066358 . . . . . . . . 410 ARG N 51414 1 60 . 1 1 71 71 GLU N N 15 0.83989 0.011422 5.7312e-12 3.2531e-12 . . . . . . . . . . . . . . . . . . 411 GLU N 51414 1 61 . 1 1 72 72 TYR N N 15 0.57746 0.035077 . . . . . . . . 0.65905 0.023377 0.8762 0.023301 . . . . . . . . 412 TYR N 51414 1 62 . 1 1 73 73 ARG N N 15 0.55571 0.048686 . . . . . . . . 0.64022 0.032379 0.868 0.034035 . . . . . . . . 413 ARG N 51414 1 63 . 1 1 74 74 ASP N N 15 0.51316 0.065025 . . . . . . . . 0.62645 0.033198 0.81916 0.067678 . . . . . . . . 414 ASP N 51414 1 64 . 1 1 75 75 ALA N N 15 0.6291 0.052562 . . . . . . . . 0.69278 0.039035 0.90808 0.029611 . . . . . . . . 415 ALA N 51414 1 65 . 1 1 76 76 GLN N N 15 0.82669 0.012073 8.0759e-12 3.1597e-12 . . . . . . . . . . . . . . . . . . 416 GLN N 51414 1 66 . 1 1 77 77 GLU N N 15 0.74106 0.01147 . . . . . . . . . . . . . . . . . . . . 417 GLU N 51414 1 67 . 1 1 78 78 PHE N N 15 0.80273 0.011538 . . . . . . . . . . . . . . . . . . . . 418 PHE N 51414 1 68 . 1 1 79 79 GLY N N 15 0.8481 0.017526 . . . . . . . . . . . . . . . . . . . . 419 GLY N 51414 1 69 . 1 1 80 80 ALA N N 15 0.82057 0.010135 . . . . . . . . . . . . . . . . . . . . 420 ALA N 51414 1 70 . 1 1 81 81 ASP N N 15 0.75423 0.0090678 . . . . . . . . . . . . . . . . . . . . 421 ASP N 51414 1 71 . 1 1 82 82 VAL N N 15 0.82137 0.013499 . . . . . . . . . . . . . . . . . . . . 422 VAL N 51414 1 72 . 1 1 83 83 ARG N N 15 0.80676 0.014897 . . . . . . . . . . . . . . . . . . . . 423 ARG N 51414 1 73 . 1 1 84 84 LEU N N 15 0.78698 0.028046 . . . . . . . . . . . . . . . . . . . . 424 LEU N 51414 1 74 . 1 1 85 85 MET N N 15 0.70527 0.06773 . . . . . . . . 0.72865 0.10768 0.96791 0.08036 . . . . . . . . 425 MET N 51414 1 75 . 1 1 86 86 PHE N N 15 0.7901 0.014287 . . . . . . . . . . . . . . . . . . . . 426 PHE N 51414 1 76 . 1 1 87 87 SER N N 15 0.82866 0.054357 . . . . . . . . . . . . . . . . . . . . 427 SER N 51414 1 77 . 1 1 89 89 CYS N N 15 0.76694 0.011466 . . . . . . . . . . . . . . . . . . . . 429 CYS N 51414 1 78 . 1 1 90 90 TYR N N 15 0.75789 0.023668 . . . . . . . . . . . . . . . . . . . . 430 TYR N 51414 1 79 . 1 1 96 96 ASP N N 15 0.60999 0.087803 . . . . . . . . 0.72489 0.04168 0.84149 0.084333 . . . . . . . . 436 ASP N 51414 1 80 . 1 1 97 97 HIS N N 15 0.85362 0.018068 . . . . . . . . . . . . . . . . . . . . 437 HIS N 51414 1 81 . 1 1 98 98 GLU N N 15 0.82594 0.021133 . . . . . . . . . . . . . . . . . . . . 438 GLU N 51414 1 82 . 1 1 100 100 VAL N N 15 0.83066 0.012175 . . . . . . . . . . . . . . . . . . . . 440 VAL N 51414 1 83 . 1 1 101 101 ALA N N 15 0.77955 0.016689 . . . . . . . . . . . . . . . . . . . . 441 ALA N 51414 1 84 . 1 1 102 102 MET N N 15 0.81933 0.010924 9.6282e-12 3.0409e-12 . . . . . . . . . . . . . . . . . . 442 MET N 51414 1 85 . 1 1 103 103 ALA N N 15 0.82476 0.012625 . . . . . . . . . . . . . . . . . . . . 443 ALA N 51414 1 86 . 1 1 104 104 ARG N N 15 0.83431 0.046182 . . . . . . . . . . . . . . . . . . . . 444 ARG N 51414 1 87 . 1 1 105 105 LYS N N 15 0.86513 0.022447 . . . . . . . . . . . . . . . . . . . . 445 LYS N 51414 1 88 . 1 1 106 106 LEU N N 15 0.8497 0.020691 . . . . . . . . . . . . . . . . . . . . 446 LEU N 51414 1 89 . 1 1 107 107 GLN N N 15 0.7844 0.025081 . . . . . . . . . . . . . . . . . . . . 447 GLN N 51414 1 90 . 1 1 109 109 VAL N N 15 0.79925 0.087891 . . . . . . . . . . . . . . . . . . . . 449 VAL N 51414 1 91 . 1 1 110 110 PHE N N 15 0.81159 0.012224 . . . . . . . . . . . . . . . . . . . . 450 PHE N 51414 1 92 . 1 1 111 111 GLU N N 15 0.79725 0.021353 . . . . . . . . . . . . . . . . . . . . 451 GLU N 51414 1 93 . 1 1 113 113 ARG N N 15 0.79838 0.021398 . . . . . . . . . . . . . . . . . . . . 453 ARG N 51414 1 94 . 1 1 114 114 PHE N N 15 0.8149 0.025167 . . . . . . . . . . . . . . . . . . . . 454 PHE N 51414 1 95 . 1 1 115 115 ALA N N 15 0.84467 0.011342 . . . . . . . . . . . . . . . . . . . . 455 ALA N 51414 1 96 . 1 1 119 119 ASP N N 15 0.44817 0.020445 . . . . . . . . 0.71284 0.014679 0.62871 0.01655 . . . . . . . . 459 ASP N 51414 1 97 . 1 1 120 120 GLU N N 15 0.16716 0.0021579 . . 3.0461e-11 4.4499e-12 3.0461e-11 4.4499e-12 . . 0.55243 0.016302 0.3026 0.0077722 . . . . . . . . 460 GLU N 51414 1 stop_ save_