data_26786 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26786 _Entry.Title ; Elk1 C-terminus aa309-429 - 8 phosphorylated sites (pS337-pT354-pT364-pT369-pS384-pS390-pT418-pS423) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-04-25 _Entry.Accession_date 2016-04-25 _Entry.Last_release_date 2016-04-25 _Entry.Original_release_date 2016-04-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Francois Theillet . X. . . 26786 2 Philipp Selenko . . . . 26786 3 Anastasia Mylona . . . . 26786 4 Richard Treisman . . . . 26786 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26786 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 318 26786 '15N chemical shifts' 94 26786 '1H chemical shifts' 94 26786 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 1 . . 2017-08-24 . original BMRB . 26786 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26762 'Elk1 C-terminus aa309-429 non-phosphorylated' 26786 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26786 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1126/science.aad1872 _Citation.PubMed_ID 27738173 _Citation.Full_citation . _Citation.Title ; Opposing effects of Elk-1 multisite phosphorylation shape its response to ERK activation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full 'Science (New York, N.Y.)' _Citation.Journal_volume 354 _Citation.Journal_issue 6309 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-9203 _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 233 _Citation.Page_last 237 _Citation.Year 2016 _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 Anastasia Mylona A. . . . 26786 1 2 Francois-Xavier Theillet F. X. . . 26786 1 3 Charles Foster C. . . . 26786 1 4 Tammy Cheng T. M. . . 26786 1 5 Francesc Miralles F. . . . 26786 1 6 Paul Bates P. A. . . 26786 1 7 Philipp Selenko P. . . . 26786 1 8 Richard Treisman R. . . . 26786 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26786 _Assembly.ID 1 _Assembly.Name pElk1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 pElk1 1 $pElk1 A . yes 'intrinsically disordered' no no . . . 26786 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pElk1 _Entity.Sf_category entity _Entity.Sf_framecode pElk1 _Entity.Entry_ID 26786 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pElk1 _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 ; GTQPQKGRKPRDLELPLSPS LLGGQGPERXPGSGTSSGLQ APGPALXPSLLPTHTLXPVL LXPSSLPPSIHFWSTLXPIA PRXPAKLSFQFPSSGSAQVH IPSISVDGLSXPVVLXPGPQ KP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Elk1 fragment 309-429. The sequence numbering corresponds to mouse Elk1 shifted (+1) according to human Elk1, to be consistent with the related paper. ; _Entity.Polymer_author_seq_details ; There is one supplementary glycine at the N-terminus (for improved TEV cleavage of the initial construct). ; _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 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'phosphorylated Elk1 C-terminus (aa309-429)' _Entity.Mutation 'phosphorylated sites: S337, T354, T364, T369, S384, S390, T418, S423' _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 1 308 GLY . 26786 1 2 309 THR . 26786 1 3 310 GLN . 26786 1 4 311 PRO . 26786 1 5 312 GLN . 26786 1 6 313 LYS . 26786 1 7 314 GLY . 26786 1 8 315 ARG . 26786 1 9 316 LYS . 26786 1 10 317 PRO . 26786 1 11 318 ARG . 26786 1 12 319 ASP . 26786 1 13 320 LEU . 26786 1 14 321 GLU . 26786 1 15 322 LEU . 26786 1 16 323 PRO . 26786 1 17 324 LEU . 26786 1 18 325 SER . 26786 1 19 326 PRO . 26786 1 20 327 SER . 26786 1 21 328 LEU . 26786 1 22 329 LEU . 26786 1 23 330 GLY . 26786 1 24 331 GLY . 26786 1 25 332 GLN . 26786 1 26 333 GLY . 26786 1 27 334 PRO . 26786 1 28 335 GLU . 26786 1 29 336 ARG . 26786 1 30 337 SEP . 26786 1 31 338 PRO . 26786 1 32 339 GLY . 26786 1 33 340 SER . 26786 1 34 341 GLY . 26786 1 35 342 THR . 26786 1 36 343 SER . 26786 1 37 344 SER . 26786 1 38 345 GLY . 26786 1 39 346 LEU . 26786 1 40 347 GLN . 26786 1 41 348 ALA . 26786 1 42 349 PRO . 26786 1 43 350 GLY . 26786 1 44 351 PRO . 26786 1 45 352 ALA . 26786 1 46 353 LEU . 26786 1 47 354 TPO . 26786 1 48 355 PRO . 26786 1 49 356 SER . 26786 1 50 357 LEU . 26786 1 51 358 LEU . 26786 1 52 359 PRO . 26786 1 53 360 THR . 26786 1 54 361 HIS . 26786 1 55 362 THR . 26786 1 56 363 LEU . 26786 1 57 364 TPO . 26786 1 58 365 PRO . 26786 1 59 366 VAL . 26786 1 60 367 LEU . 26786 1 61 368 LEU . 26786 1 62 369 TPO . 26786 1 63 370 PRO . 26786 1 64 371 SER . 26786 1 65 372 SER . 26786 1 66 373 LEU . 26786 1 67 374 PRO . 26786 1 68 375 PRO . 26786 1 69 376 SER . 26786 1 70 377 ILE . 26786 1 71 378 HIS . 26786 1 72 379 PHE . 26786 1 73 380 TRP . 26786 1 74 381 SER . 26786 1 75 382 THR . 26786 1 76 383 LEU . 26786 1 77 384 SEP . 26786 1 78 385 PRO . 26786 1 79 386 ILE . 26786 1 80 387 ALA . 26786 1 81 388 PRO . 26786 1 82 389 ARG . 26786 1 83 390 SEP . 26786 1 84 391 PRO . 26786 1 85 392 ALA . 26786 1 86 393 LYS . 26786 1 87 394 LEU . 26786 1 88 395 SER . 26786 1 89 396 PHE . 26786 1 90 397 GLN . 26786 1 91 398 PHE . 26786 1 92 399 PRO . 26786 1 93 400 SER . 26786 1 94 401 SER . 26786 1 95 402 GLY . 26786 1 96 403 SER . 26786 1 97 404 ALA . 26786 1 98 405 GLN . 26786 1 99 406 VAL . 26786 1 100 407 HIS . 26786 1 101 408 ILE . 26786 1 102 409 PRO . 26786 1 103 410 SER . 26786 1 104 411 ILE . 26786 1 105 412 SER . 26786 1 106 413 VAL . 26786 1 107 414 ASP . 26786 1 108 415 GLY . 26786 1 109 416 LEU . 26786 1 110 417 SER . 26786 1 111 418 TPO . 26786 1 112 419 PRO . 26786 1 113 420 VAL . 26786 1 114 421 VAL . 26786 1 115 422 LEU . 26786 1 116 423 SEP . 26786 1 117 424 PRO . 26786 1 118 425 GLY . 26786 1 119 426 PRO . 26786 1 120 427 GLN . 26786 1 121 428 LYS . 26786 1 122 429 PRO . 26786 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 26786 1 . THR 2 2 26786 1 . GLN 3 3 26786 1 . PRO 4 4 26786 1 . GLN 5 5 26786 1 . LYS 6 6 26786 1 . GLY 7 7 26786 1 . ARG 8 8 26786 1 . LYS 9 9 26786 1 . PRO 10 10 26786 1 . ARG 11 11 26786 1 . ASP 12 12 26786 1 . LEU 13 13 26786 1 . GLU 14 14 26786 1 . LEU 15 15 26786 1 . PRO 16 16 26786 1 . LEU 17 17 26786 1 . SER 18 18 26786 1 . PRO 19 19 26786 1 . SER 20 20 26786 1 . LEU 21 21 26786 1 . LEU 22 22 26786 1 . GLY 23 23 26786 1 . GLY 24 24 26786 1 . GLN 25 25 26786 1 . GLY 26 26 26786 1 . PRO 27 27 26786 1 . GLU 28 28 26786 1 . ARG 29 29 26786 1 . SEP 30 30 26786 1 . PRO 31 31 26786 1 . GLY 32 32 26786 1 . SER 33 33 26786 1 . GLY 34 34 26786 1 . THR 35 35 26786 1 . SER 36 36 26786 1 . SER 37 37 26786 1 . GLY 38 38 26786 1 . LEU 39 39 26786 1 . GLN 40 40 26786 1 . ALA 41 41 26786 1 . PRO 42 42 26786 1 . GLY 43 43 26786 1 . PRO 44 44 26786 1 . ALA 45 45 26786 1 . LEU 46 46 26786 1 . TPO 47 47 26786 1 . PRO 48 48 26786 1 . SER 49 49 26786 1 . LEU 50 50 26786 1 . LEU 51 51 26786 1 . PRO 52 52 26786 1 . THR 53 53 26786 1 . HIS 54 54 26786 1 . THR 55 55 26786 1 . LEU 56 56 26786 1 . TPO 57 57 26786 1 . PRO 58 58 26786 1 . VAL 59 59 26786 1 . LEU 60 60 26786 1 . LEU 61 61 26786 1 . TPO 62 62 26786 1 . PRO 63 63 26786 1 . SER 64 64 26786 1 . SER 65 65 26786 1 . LEU 66 66 26786 1 . PRO 67 67 26786 1 . PRO 68 68 26786 1 . SER 69 69 26786 1 . ILE 70 70 26786 1 . HIS 71 71 26786 1 . PHE 72 72 26786 1 . TRP 73 73 26786 1 . SER 74 74 26786 1 . THR 75 75 26786 1 . LEU 76 76 26786 1 . SEP 77 77 26786 1 . PRO 78 78 26786 1 . ILE 79 79 26786 1 . ALA 80 80 26786 1 . PRO 81 81 26786 1 . ARG 82 82 26786 1 . SEP 83 83 26786 1 . PRO 84 84 26786 1 . ALA 85 85 26786 1 . LYS 86 86 26786 1 . LEU 87 87 26786 1 . SER 88 88 26786 1 . PHE 89 89 26786 1 . GLN 90 90 26786 1 . PHE 91 91 26786 1 . PRO 92 92 26786 1 . SER 93 93 26786 1 . SER 94 94 26786 1 . GLY 95 95 26786 1 . SER 96 96 26786 1 . ALA 97 97 26786 1 . GLN 98 98 26786 1 . VAL 99 99 26786 1 . HIS 100 100 26786 1 . ILE 101 101 26786 1 . PRO 102 102 26786 1 . SER 103 103 26786 1 . ILE 104 104 26786 1 . SER 105 105 26786 1 . VAL 106 106 26786 1 . ASP 107 107 26786 1 . GLY 108 108 26786 1 . LEU 109 109 26786 1 . SER 110 110 26786 1 . TPO 111 111 26786 1 . PRO 112 112 26786 1 . VAL 113 113 26786 1 . VAL 114 114 26786 1 . LEU 115 115 26786 1 . SEP 116 116 26786 1 . PRO 117 117 26786 1 . GLY 118 118 26786 1 . PRO 119 119 26786 1 . GLN 120 120 26786 1 . LYS 121 121 26786 1 . PRO 122 122 26786 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26786 _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 $pElk1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . 'Sequence numbering is shifted (+1) according to human Elk1, to be consistent with the related paper.' 26786 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26786 _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 $pElk1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-29 . . . 26786 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 26786 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _Chem_comp.Processing_site RCSB _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 26786 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 26786 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26786 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 26786 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 26786 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 26786 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 26786 SEP 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)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26786 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 26786 SEP 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 N N N N . N . . N 0 . . . 1 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 26786 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 26786 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 26786 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 26786 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 26786 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 26786 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 26786 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 26786 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 26786 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 26786 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 26786 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 26786 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 26786 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 26786 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 26786 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 26786 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 26786 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 26786 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 26786 SEP 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 . SING N CA no N 1 . 26786 SEP 2 . SING N H no N 2 . 26786 SEP 3 . SING N H2 no N 3 . 26786 SEP 4 . SING CA CB no N 4 . 26786 SEP 5 . SING CA C no N 5 . 26786 SEP 6 . SING CA HA no N 6 . 26786 SEP 7 . SING CB OG no N 7 . 26786 SEP 8 . SING CB HB2 no N 8 . 26786 SEP 9 . SING CB HB3 no N 9 . 26786 SEP 10 . SING OG P no N 10 . 26786 SEP 11 . DOUB C O no N 11 . 26786 SEP 12 . SING C OXT no N 12 . 26786 SEP 13 . SING OXT HXT no N 13 . 26786 SEP 14 . DOUB P O1P no N 14 . 26786 SEP 15 . SING P O2P no N 15 . 26786 SEP 16 . SING P O3P no N 16 . 26786 SEP 17 . SING O2P HOP2 no N 17 . 26786 SEP 18 . SING O3P HOP3 no N 18 . 26786 SEP stop_ save_ save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 26786 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _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(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 26786 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 26786 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26786 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 26786 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 26786 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 26786 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 26786 TPO 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,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26786 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 26786 TPO 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 N N N N . N . . N 0 . . . 1 no no . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 26786 TPO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 26786 TPO CB CB CB CB . C . . R 0 . . . 1 no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 26786 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 26786 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 26786 TPO P P P P . P . . N 0 . . . 1 no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 26786 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 26786 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 26786 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 26786 TPO C C C C . C . . N 0 . . . 1 no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 26786 TPO O O O O . O . . N 0 . . . 1 no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 26786 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 26786 TPO H H H H . H . . N 0 . . . 1 no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 26786 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 26786 TPO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 26786 TPO HB HB HB HB . H . . N 0 . . . 1 no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 26786 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 26786 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 26786 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 26786 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 26786 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 26786 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 26786 TPO 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 . SING N CA no N 1 . 26786 TPO 2 . SING N H no N 2 . 26786 TPO 3 . SING N H2 no N 3 . 26786 TPO 4 . SING CA CB no N 4 . 26786 TPO 5 . SING CA C no N 5 . 26786 TPO 6 . SING CA HA no N 6 . 26786 TPO 7 . SING CB CG2 no N 7 . 26786 TPO 8 . SING CB OG1 no N 8 . 26786 TPO 9 . SING CB HB no N 9 . 26786 TPO 10 . SING CG2 HG21 no N 10 . 26786 TPO 11 . SING CG2 HG22 no N 11 . 26786 TPO 12 . SING CG2 HG23 no N 12 . 26786 TPO 13 . SING OG1 P no N 13 . 26786 TPO 14 . DOUB P O1P no N 14 . 26786 TPO 15 . SING P O2P no N 15 . 26786 TPO 16 . SING P O3P no N 16 . 26786 TPO 17 . SING O2P HOP2 no N 17 . 26786 TPO 18 . SING O3P HOP3 no N 18 . 26786 TPO 19 . DOUB C O no N 19 . 26786 TPO 20 . SING C OXT no N 20 . 26786 TPO 21 . SING OXT HXT no N 21 . 26786 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_pElk1 _Sample.Sf_category sample _Sample.Sf_framecode sample_pElk1 _Sample.Entry_ID 26786 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'phosphate: 10 mM (at pH6.9: (HPO4)2- ~2.5mM and (PO4)3- ~ 7.5 mM' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 pElk1 '[U-99% 13C; U-99% 15N]' . . 1 $pElk1 . . 300 . . uM . . . . 26786 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 26786 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26786 1 4 ATP 'natural abundance' . . . . . . 5 . . mM . . . . 26786 1 5 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 26786 1 6 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 26786 1 7 'Erk2 kinase' 'natural abundance' . . . . . . 0.05 . . ug . . . . 26786 1 8 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 26786 1 9 glycerol 'natural abundance' . . . . . . 1 . . '% v/v' . . . . 26786 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 26786 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 26786 1 pH 6.9 . pH 26786 1 pressure 1 . atm 26786 1 temperature 277 . K 26786 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26786 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26786 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26786 1 processing 26786 1 stop_ save_ save_CcpNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNMR_Analysis _Software.Entry_ID 26786 _Software.ID 2 _Software.Name CcpNMR_Analysis _Software.Version 2.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26786 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26786 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26786 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26786 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 750 . . . 26786 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26786 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_pElk1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26786 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_pElk1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26786 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_pElk1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26786 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26786 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26786 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26786 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26786 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26786 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.003 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.03 _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 '13C chemical shift error: CACB:0.2; C:0.03' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26786 1 2 '3D HNCO' . . . 26786 1 3 '3D HNCACB' . . . 26786 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 2 $CcpNMR_Analysis . . 26786 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 THR C C 13 174.645 0.03 . 1 . . . . 309 THR C . 26786 1 2 . 1 1 2 2 THR CA C 13 61.985 0.2 . 1 . . . . 309 THR CA . 26786 1 3 . 1 1 2 2 THR CB C 13 69.895 0.2 . 1 . . . . 309 THR CB . 26786 1 4 . 1 1 3 3 GLN H H 1 8.735 0.003 . 1 . . . . 310 GLN H . 26786 1 5 . 1 1 3 3 GLN CA C 13 53.785 0.2 . 1 . . . . 310 GLN CA . 26786 1 6 . 1 1 3 3 GLN CB C 13 28.805 0.2 . 1 . . . . 310 GLN CB . 26786 1 7 . 1 1 3 3 GLN N N 15 124.565 0.03 . 1 . . . . 310 GLN N . 26786 1 8 . 1 1 4 4 PRO C C 13 176.845 0.03 . 1 . . . . 311 PRO C . 26786 1 9 . 1 1 4 4 PRO CA C 13 62.995 0.2 . 1 . . . . 311 PRO CA . 26786 1 10 . 1 1 4 4 PRO CB C 13 32.205 0.2 . 1 . . . . 311 PRO CB . 26786 1 11 . 1 1 5 5 GLN H H 1 8.715 0.003 . 1 . . . . 312 GLN H . 26786 1 12 . 1 1 5 5 GLN C C 13 176.155 0.03 . 1 . . . . 312 GLN C . 26786 1 13 . 1 1 5 5 GLN CA C 13 55.705 0.2 . 1 . . . . 312 GLN CA . 26786 1 14 . 1 1 5 5 GLN CB C 13 29.615 0.2 . 1 . . . . 312 GLN CB . 26786 1 15 . 1 1 5 5 GLN N N 15 121.485 0.03 . 1 . . . . 312 GLN N . 26786 1 16 . 1 1 6 6 LYS H H 1 8.615 0.003 . 1 . . . . 313 LYS H . 26786 1 17 . 1 1 6 6 LYS C C 13 177.135 0.03 . 1 . . . . 313 LYS C . 26786 1 18 . 1 1 6 6 LYS CA C 13 56.535 0.2 . 1 . . . . 313 LYS CA . 26786 1 19 . 1 1 6 6 LYS CB C 13 33.055 0.2 . 1 . . . . 313 LYS CB . 26786 1 20 . 1 1 6 6 LYS N N 15 123.605 0.03 . 1 . . . . 313 LYS N . 26786 1 21 . 1 1 7 7 GLY H H 1 8.645 0.003 . 1 . . . . 314 GLY H . 26786 1 22 . 1 1 7 7 GLY C C 13 173.835 0.03 . 1 . . . . 314 GLY C . 26786 1 23 . 1 1 7 7 GLY CA C 13 45.135 0.2 . 1 . . . . 314 GLY CA . 26786 1 24 . 1 1 7 7 GLY N N 15 110.795 0.03 . 1 . . . . 314 GLY N . 26786 1 25 . 1 1 8 8 ARG H H 1 8.315 0.003 . 1 . . . . 315 ARG H . 26786 1 26 . 1 1 8 8 ARG C C 13 176.285 0.03 . 1 . . . . 315 ARG C . 26786 1 27 . 1 1 8 8 ARG CA C 13 55.825 0.2 . 1 . . . . 315 ARG CA . 26786 1 28 . 1 1 8 8 ARG CB C 13 31.045 0.2 . 1 . . . . 315 ARG CB . 26786 1 29 . 1 1 8 8 ARG N N 15 120.805 0.03 . 1 . . . . 315 ARG N . 26786 1 30 . 1 1 9 9 LYS H H 1 8.685 0.003 . 1 . . . . 316 LYS H . 26786 1 31 . 1 1 9 9 LYS CA C 13 54.365 0.2 . 1 . . . . 316 LYS CA . 26786 1 32 . 1 1 9 9 LYS CB C 13 32.465 0.2 . 1 . . . . 316 LYS CB . 26786 1 33 . 1 1 9 9 LYS N N 15 125.195 0.03 . 1 . . . . 316 LYS N . 26786 1 34 . 1 1 10 10 PRO C C 13 177.025 0.03 . 1 . . . . 317 PRO C . 26786 1 35 . 1 1 10 10 PRO CA C 13 63.415 0.2 . 1 . . . . 317 PRO CA . 26786 1 36 . 1 1 10 10 PRO CB C 13 32.315 0.2 . 1 . . . . 317 PRO CB . 26786 1 37 . 1 1 11 11 ARG H H 1 8.575 0.003 . 1 . . . . 318 ARG H . 26786 1 38 . 1 1 11 11 ARG C C 13 176.295 0.03 . 1 . . . . 318 ARG C . 26786 1 39 . 1 1 11 11 ARG CA C 13 56.365 0.2 . 1 . . . . 318 ARG CA . 26786 1 40 . 1 1 11 11 ARG CB C 13 30.675 0.2 . 1 . . . . 318 ARG CB . 26786 1 41 . 1 1 11 11 ARG N N 15 121.045 0.03 . 1 . . . . 318 ARG N . 26786 1 42 . 1 1 12 12 ASP H H 1 8.435 0.003 . 1 . . . . 319 ASP H . 26786 1 43 . 1 1 12 12 ASP C C 13 176.335 0.03 . 1 . . . . 319 ASP C . 26786 1 44 . 1 1 12 12 ASP CA C 13 54.665 0.2 . 1 . . . . 319 ASP CA . 26786 1 45 . 1 1 12 12 ASP CB C 13 41.025 0.2 . 1 . . . . 319 ASP CB . 26786 1 46 . 1 1 12 12 ASP N N 15 121.575 0.03 . 1 . . . . 319 ASP N . 26786 1 47 . 1 1 13 13 LEU H H 1 8.295 0.003 . 1 . . . . 320 LEU H . 26786 1 48 . 1 1 13 13 LEU C C 13 177.315 0.03 . 1 . . . . 320 LEU C . 26786 1 49 . 1 1 13 13 LEU CA C 13 55.275 0.2 . 1 . . . . 320 LEU CA . 26786 1 50 . 1 1 13 13 LEU CB C 13 42.265 0.2 . 1 . . . . 320 LEU CB . 26786 1 51 . 1 1 13 13 LEU N N 15 122.135 0.03 . 1 . . . . 320 LEU N . 26786 1 52 . 1 1 14 14 GLU H H 1 8.395 0.003 . 1 . . . . 321 GLU H . 26786 1 53 . 1 1 14 14 GLU C C 13 176.165 0.03 . 1 . . . . 321 GLU C . 26786 1 54 . 1 1 14 14 GLU CA C 13 56.115 0.2 . 1 . . . . 321 GLU CA . 26786 1 55 . 1 1 14 14 GLU CB C 13 30.175 0.2 . 1 . . . . 321 GLU CB . 26786 1 56 . 1 1 14 14 GLU N N 15 121.505 0.03 . 1 . . . . 321 GLU N . 26786 1 57 . 1 1 15 15 LEU H H 1 8.325 0.003 . 1 . . . . 322 LEU H . 26786 1 58 . 1 1 15 15 LEU CA C 13 52.955 0.2 . 1 . . . . 322 LEU CA . 26786 1 59 . 1 1 15 15 LEU CB C 13 41.645 0.2 . 1 . . . . 322 LEU CB . 26786 1 60 . 1 1 15 15 LEU N N 15 124.915 0.03 . 1 . . . . 322 LEU N . 26786 1 61 . 1 1 16 16 PRO C C 13 176.785 0.03 . 1 . . . . 323 PRO C . 26786 1 62 . 1 1 16 16 PRO CA C 13 62.735 0.2 . 1 . . . . 323 PRO CA . 26786 1 63 . 1 1 16 16 PRO CB C 13 32.335 0.2 . 1 . . . . 323 PRO CB . 26786 1 64 . 1 1 17 17 LEU H H 1 8.505 0.003 . 1 . . . . 324 LEU H . 26786 1 65 . 1 1 17 17 LEU C C 13 177.435 0.03 . 1 . . . . 324 LEU C . 26786 1 66 . 1 1 17 17 LEU CA C 13 55.335 0.2 . 1 . . . . 324 LEU CA . 26786 1 67 . 1 1 17 17 LEU CB C 13 42.535 0.2 . 1 . . . . 324 LEU CB . 26786 1 68 . 1 1 17 17 LEU N N 15 122.685 0.03 . 1 . . . . 324 LEU N . 26786 1 69 . 1 1 18 18 SER H H 1 8.435 0.003 . 1 . . . . 325 SER H . 26786 1 70 . 1 1 18 18 SER CA C 13 56.085 0.2 . 1 . . . . 325 SER CA . 26786 1 71 . 1 1 18 18 SER CB C 13 63.485 0.2 . 1 . . . . 325 SER CB . 26786 1 72 . 1 1 18 18 SER N N 15 118.335 0.03 . 1 . . . . 325 SER N . 26786 1 73 . 1 1 19 19 PRO C C 13 177.215 0.03 . 1 . . . . 326 PRO C . 26786 1 74 . 1 1 19 19 PRO CB C 13 32.155 0.2 . 1 . . . . 326 PRO CB . 26786 1 75 . 1 1 20 20 SER H H 1 8.455 0.003 . 1 . . . . 327 SER H . 26786 1 76 . 1 1 20 20 SER C C 13 174.985 0.03 . 1 . . . . 327 SER C . 26786 1 77 . 1 1 20 20 SER CA C 13 58.555 0.2 . 1 . . . . 327 SER CA . 26786 1 78 . 1 1 20 20 SER CB C 13 63.605 0.2 . 1 . . . . 327 SER CB . 26786 1 79 . 1 1 20 20 SER N N 15 115.665 0.03 . 1 . . . . 327 SER N . 26786 1 80 . 1 1 21 21 LEU H H 1 8.395 0.003 . 1 . . . . 328 LEU H . 26786 1 81 . 1 1 21 21 LEU C C 13 177.675 0.03 . 1 . . . . 328 LEU C . 26786 1 82 . 1 1 21 21 LEU CA C 13 55.305 0.2 . 1 . . . . 328 LEU CA . 26786 1 83 . 1 1 21 21 LEU CB C 13 42.105 0.2 . 1 . . . . 328 LEU CB . 26786 1 84 . 1 1 21 21 LEU N N 15 124.565 0.03 . 1 . . . . 328 LEU N . 26786 1 85 . 1 1 22 22 LEU H H 1 8.265 0.003 . 1 . . . . 329 LEU H . 26786 1 86 . 1 1 22 22 LEU C C 13 178.075 0.03 . 1 . . . . 329 LEU C . 26786 1 87 . 1 1 22 22 LEU CA C 13 55.295 0.2 . 1 . . . . 329 LEU CA . 26786 1 88 . 1 1 22 22 LEU CB C 13 42.055 0.2 . 1 . . . . 329 LEU CB . 26786 1 89 . 1 1 22 22 LEU N N 15 122.215 0.03 . 1 . . . . 329 LEU N . 26786 1 90 . 1 1 23 23 GLY H H 1 8.485 0.003 . 1 . . . . 330 GLY H . 26786 1 91 . 1 1 23 23 GLY C C 13 174.915 0.03 . 1 . . . . 330 GLY C . 26786 1 92 . 1 1 23 23 GLY CA C 13 45.455 0.2 . 1 . . . . 330 GLY CA . 26786 1 93 . 1 1 23 23 GLY N N 15 109.625 0.03 . 1 . . . . 330 GLY N . 26786 1 94 . 1 1 24 24 GLY H H 1 8.395 0.003 . 1 . . . . 331 GLY H . 26786 1 95 . 1 1 24 24 GLY C C 13 174.255 0.03 . 1 . . . . 331 GLY C . 26786 1 96 . 1 1 24 24 GLY CA C 13 45.325 0.2 . 1 . . . . 331 GLY CA . 26786 1 97 . 1 1 24 24 GLY N N 15 108.805 0.03 . 1 . . . . 331 GLY N . 26786 1 98 . 1 1 25 25 GLN H H 1 8.445 0.003 . 1 . . . . 332 GLN H . 26786 1 99 . 1 1 25 25 GLN C C 13 176.275 0.03 . 1 . . . . 332 GLN C . 26786 1 100 . 1 1 25 25 GLN CA C 13 55.635 0.2 . 1 . . . . 332 GLN CA . 26786 1 101 . 1 1 25 25 GLN CB C 13 29.805 0.2 . 1 . . . . 332 GLN CB . 26786 1 102 . 1 1 25 25 GLN N N 15 119.615 0.03 . 1 . . . . 332 GLN N . 26786 1 103 . 1 1 26 26 GLY H H 1 8.515 0.003 . 1 . . . . 333 GLY H . 26786 1 104 . 1 1 26 26 GLY CA C 13 44.615 0.2 . 1 . . . . 333 GLY CA . 26786 1 105 . 1 1 26 26 GLY N N 15 110.625 0.03 . 1 . . . . 333 GLY N . 26786 1 106 . 1 1 27 27 PRO C C 13 177.155 0.03 . 1 . . . . 334 PRO C . 26786 1 107 . 1 1 27 27 PRO CA C 13 63.215 0.2 . 1 . . . . 334 PRO CA . 26786 1 108 . 1 1 27 27 PRO CB C 13 32.185 0.2 . 1 . . . . 334 PRO CB . 26786 1 109 . 1 1 28 28 GLU H H 1 8.725 0.003 . 1 . . . . 335 GLU H . 26786 1 110 . 1 1 28 28 GLU C C 13 176.835 0.03 . 1 . . . . 335 GLU C . 26786 1 111 . 1 1 28 28 GLU CA C 13 56.755 0.2 . 1 . . . . 335 GLU CA . 26786 1 112 . 1 1 28 28 GLU CB C 13 30.055 0.2 . 1 . . . . 335 GLU CB . 26786 1 113 . 1 1 28 28 GLU N N 15 121.235 0.03 . 1 . . . . 335 GLU N . 26786 1 114 . 1 1 29 29 ARG H H 1 8.505 0.003 . 1 . . . . 336 ARG H . 26786 1 115 . 1 1 29 29 ARG C C 13 176.045 0.03 . 1 . . . . 336 ARG C . 26786 1 116 . 1 1 29 29 ARG CA C 13 55.515 0.2 . 1 . . . . 336 ARG CA . 26786 1 117 . 1 1 29 29 ARG CB C 13 31.245 0.2 . 1 . . . . 336 ARG CB . 26786 1 118 . 1 1 29 29 ARG N N 15 122.675 0.03 . 1 . . . . 336 ARG N . 26786 1 119 . 1 1 30 30 SEP H H 1 9.275 0.003 . 1 . . . . 337 SER H . 26786 1 120 . 1 1 30 30 SEP CA C 13 60.875 0.2 . 1 . . . . 337 SER CA . 26786 1 121 . 1 1 30 30 SEP CB C 13 72.065 0.2 . 1 . . . . 337 SER CB . 26786 1 122 . 1 1 30 30 SEP N N 15 120.915 0.03 . 1 . . . . 337 SER N . 26786 1 123 . 1 1 31 31 PRO C C 13 177.825 0.03 . 1 . . . . 338 PRO C . 26786 1 124 . 1 1 31 31 PRO CA C 13 64.415 0.2 . 1 . . . . 338 PRO CA . 26786 1 125 . 1 1 31 31 PRO CB C 13 32.265 0.2 . 1 . . . . 338 PRO CB . 26786 1 126 . 1 1 32 32 GLY H H 1 9.125 0.003 . 1 . . . . 339 GLY H . 26786 1 127 . 1 1 32 32 GLY C C 13 174.845 0.03 . 1 . . . . 339 GLY C . 26786 1 128 . 1 1 32 32 GLY CA C 13 45.505 0.2 . 1 . . . . 339 GLY CA . 26786 1 129 . 1 1 32 32 GLY N N 15 110.525 0.03 . 1 . . . . 339 GLY N . 26786 1 130 . 1 1 33 33 SER H H 1 8.385 0.003 . 1 . . . . 340 SER H . 26786 1 131 . 1 1 33 33 SER C C 13 175.465 0.03 . 1 . . . . 340 SER C . 26786 1 132 . 1 1 33 33 SER CA C 13 58.875 0.2 . 1 . . . . 340 SER CA . 26786 1 133 . 1 1 33 33 SER CB C 13 63.935 0.2 . 1 . . . . 340 SER CB . 26786 1 134 . 1 1 33 33 SER N N 15 115.895 0.03 . 1 . . . . 340 SER N . 26786 1 135 . 1 1 34 34 GLY H H 1 8.705 0.003 . 1 . . . . 341 GLY H . 26786 1 136 . 1 1 34 34 GLY C C 13 174.585 0.03 . 1 . . . . 341 GLY C . 26786 1 137 . 1 1 34 34 GLY CA C 13 45.385 0.2 . 1 . . . . 341 GLY CA . 26786 1 138 . 1 1 34 34 GLY N N 15 111.295 0.03 . 1 . . . . 341 GLY N . 26786 1 139 . 1 1 35 35 THR H H 1 8.245 0.003 . 1 . . . . 342 THR H . 26786 1 140 . 1 1 35 35 THR C C 13 175.015 0.03 . 1 . . . . 342 THR C . 26786 1 141 . 1 1 35 35 THR CA C 13 61.785 0.2 . 1 . . . . 342 THR CA . 26786 1 142 . 1 1 35 35 THR CB C 13 69.975 0.2 . 1 . . . . 342 THR CB . 26786 1 143 . 1 1 35 35 THR N N 15 113.695 0.03 . 1 . . . . 342 THR N . 26786 1 144 . 1 1 36 36 SER H H 1 8.585 0.003 . 1 . . . . 343 SER H . 26786 1 145 . 1 1 36 36 SER C C 13 174.845 0.03 . 1 . . . . 343 SER C . 26786 1 146 . 1 1 36 36 SER CA C 13 58.495 0.2 . 1 . . . . 343 SER CA . 26786 1 147 . 1 1 36 36 SER CB C 13 63.805 0.2 . 1 . . . . 343 SER CB . 26786 1 148 . 1 1 36 36 SER N N 15 118.475 0.03 . 1 . . . . 343 SER N . 26786 1 149 . 1 1 37 37 SER H H 1 8.545 0.003 . 1 . . . . 344 SER H . 26786 1 150 . 1 1 37 37 SER C C 13 175.115 0.03 . 1 . . . . 344 SER C . 26786 1 151 . 1 1 37 37 SER CA C 13 58.745 0.2 . 1 . . . . 344 SER CA . 26786 1 152 . 1 1 37 37 SER CB C 13 63.875 0.2 . 1 . . . . 344 SER CB . 26786 1 153 . 1 1 37 37 SER N N 15 118.175 0.03 . 1 . . . . 344 SER N . 26786 1 154 . 1 1 38 38 GLY H H 1 8.495 0.003 . 1 . . . . 345 GLY H . 26786 1 155 . 1 1 38 38 GLY C C 13 174.065 0.03 . 1 . . . . 345 GLY C . 26786 1 156 . 1 1 38 38 GLY CA C 13 45.265 0.2 . 1 . . . . 345 GLY CA . 26786 1 157 . 1 1 38 38 GLY N N 15 110.855 0.03 . 1 . . . . 345 GLY N . 26786 1 158 . 1 1 39 39 LEU H H 1 8.185 0.003 . 1 . . . . 346 LEU H . 26786 1 159 . 1 1 39 39 LEU C C 13 177.445 0.03 . 1 . . . . 346 LEU C . 26786 1 160 . 1 1 39 39 LEU CA C 13 55.045 0.2 . 1 . . . . 346 LEU CA . 26786 1 161 . 1 1 39 39 LEU CB C 13 42.445 0.2 . 1 . . . . 346 LEU CB . 26786 1 162 . 1 1 39 39 LEU N N 15 121.695 0.03 . 1 . . . . 346 LEU N . 26786 1 163 . 1 1 40 40 GLN H H 1 8.525 0.003 . 1 . . . . 347 GLN H . 26786 1 164 . 1 1 40 40 GLN C C 13 175.315 0.03 . 1 . . . . 347 GLN C . 26786 1 165 . 1 1 40 40 GLN CA C 13 55.105 0.2 . 1 . . . . 347 GLN CA . 26786 1 166 . 1 1 40 40 GLN CB C 13 29.575 0.2 . 1 . . . . 347 GLN CB . 26786 1 167 . 1 1 40 40 GLN N N 15 121.935 0.03 . 1 . . . . 347 GLN N . 26786 1 168 . 1 1 41 41 ALA H H 1 8.535 0.003 . 1 . . . . 348 ALA H . 26786 1 169 . 1 1 41 41 ALA CA C 13 50.575 0.2 . 1 . . . . 348 ALA CA . 26786 1 170 . 1 1 41 41 ALA CB C 13 18.005 0.2 . 1 . . . . 348 ALA CB . 26786 1 171 . 1 1 41 41 ALA N N 15 127.675 0.03 . 1 . . . . 348 ALA N . 26786 1 172 . 1 1 42 42 PRO C C 13 177.255 0.03 . 1 . . . . 349 PRO C . 26786 1 173 . 1 1 42 42 PRO CA C 13 63.215 0.2 . 1 . . . . 349 PRO CA . 26786 1 174 . 1 1 42 42 PRO CB C 13 32.365 0.2 . 1 . . . . 349 PRO CB . 26786 1 175 . 1 1 43 43 GLY H H 1 8.425 0.003 . 1 . . . . 350 GLY H . 26786 1 176 . 1 1 43 43 GLY CA C 13 44.385 0.2 . 1 . . . . 350 GLY CA . 26786 1 177 . 1 1 43 43 GLY N N 15 109.485 0.03 . 1 . . . . 350 GLY N . 26786 1 178 . 1 1 44 44 PRO C C 13 176.535 0.03 . 1 . . . . 351 PRO C . 26786 1 179 . 1 1 44 44 PRO CA C 13 62.885 0.2 . 1 . . . . 351 PRO CA . 26786 1 180 . 1 1 44 44 PRO CB C 13 32.285 0.2 . 1 . . . . 351 PRO CB . 26786 1 181 . 1 1 45 45 ALA H H 1 8.555 0.003 . 1 . . . . 352 ALA H . 26786 1 182 . 1 1 45 45 ALA C C 13 177.605 0.03 . 1 . . . . 352 ALA C . 26786 1 183 . 1 1 45 45 ALA CA C 13 52.135 0.2 . 1 . . . . 352 ALA CA . 26786 1 184 . 1 1 45 45 ALA CB C 13 19.085 0.2 . 1 . . . . 352 ALA CB . 26786 1 185 . 1 1 45 45 ALA N N 15 124.735 0.03 . 1 . . . . 352 ALA N . 26786 1 186 . 1 1 46 46 LEU H H 1 8.425 0.003 . 1 . . . . 353 LEU H . 26786 1 187 . 1 1 46 46 LEU C C 13 177.285 0.03 . 1 . . . . 353 LEU C . 26786 1 188 . 1 1 46 46 LEU CA C 13 54.655 0.2 . 1 . . . . 353 LEU CA . 26786 1 189 . 1 1 46 46 LEU CB C 13 42.695 0.2 . 1 . . . . 353 LEU CB . 26786 1 190 . 1 1 46 46 LEU N N 15 122.845 0.03 . 1 . . . . 353 LEU N . 26786 1 191 . 1 1 47 47 TPO H H 1 8.965 0.003 . 1 . . . . 354 THR H . 26786 1 192 . 1 1 47 47 TPO CA C 13 60.285 0.2 . 1 . . . . 354 THR CA . 26786 1 193 . 1 1 47 47 TPO CB C 13 72.295 0.2 . 1 . . . . 354 THR CB . 26786 1 194 . 1 1 47 47 TPO N N 15 121.405 0.03 . 1 . . . . 354 THR N . 26786 1 195 . 1 1 48 48 PRO C C 13 177.235 0.03 . 1 . . . . 355 PRO C . 26786 1 196 . 1 1 48 48 PRO CA C 13 62.635 0.2 . 1 . . . . 355 PRO CA . 26786 1 197 . 1 1 48 48 PRO CB C 13 32.335 0.2 . 1 . . . . 355 PRO CB . 26786 1 198 . 1 1 49 49 SER H H 1 8.375 0.003 . 1 . . . . 356 SER H . 26786 1 199 . 1 1 49 49 SER C C 13 174.735 0.03 . 1 . . . . 356 SER C . 26786 1 200 . 1 1 49 49 SER CA C 13 59.135 0.2 . 1 . . . . 356 SER CA . 26786 1 201 . 1 1 49 49 SER CB C 13 63.435 0.2 . 1 . . . . 356 SER CB . 26786 1 202 . 1 1 49 49 SER N N 15 115.445 0.03 . 1 . . . . 356 SER N . 26786 1 203 . 1 1 50 50 LEU H H 1 8.385 0.003 . 1 . . . . 357 LEU H . 26786 1 204 . 1 1 50 50 LEU C C 13 177.135 0.03 . 1 . . . . 357 LEU C . 26786 1 205 . 1 1 50 50 LEU CA C 13 54.785 0.2 . 1 . . . . 357 LEU CA . 26786 1 206 . 1 1 50 50 LEU CB C 13 42.385 0.2 . 1 . . . . 357 LEU CB . 26786 1 207 . 1 1 50 50 LEU N N 15 124.135 0.03 . 1 . . . . 357 LEU N . 26786 1 208 . 1 1 51 51 LEU H H 1 8.245 0.003 . 1 . . . . 358 LEU H . 26786 1 209 . 1 1 51 51 LEU CA C 13 53.035 0.2 . 1 . . . . 358 LEU CA . 26786 1 210 . 1 1 51 51 LEU CB C 13 41.635 0.2 . 1 . . . . 358 LEU CB . 26786 1 211 . 1 1 51 51 LEU N N 15 124.385 0.03 . 1 . . . . 358 LEU N . 26786 1 212 . 1 1 52 52 PRO C C 13 177.135 0.03 . 1 . . . . 359 PRO C . 26786 1 213 . 1 1 52 52 PRO CA C 13 63.075 0.2 . 1 . . . . 359 PRO CA . 26786 1 214 . 1 1 52 52 PRO CB C 13 32.225 0.2 . 1 . . . . 359 PRO CB . 26786 1 215 . 1 1 53 53 THR H H 1 8.410 0.003 . 1 . . . . 360 THR H . 26786 1 216 . 1 1 53 53 THR CA C 13 61.935 0.2 . 1 . . . . 360 THR CA . 26786 1 217 . 1 1 53 53 THR CB C 13 70.025 0.2 . 1 . . . . 360 THR CB . 26786 1 218 . 1 1 53 53 THR N N 15 114.965 0.03 . 1 . . . . 360 THR N . 26786 1 219 . 1 1 55 55 THR C C 13 173.785 0.03 . 1 . . . . 362 THR C . 26786 1 220 . 1 1 55 55 THR CA C 13 61.925 0.2 . 1 . . . . 362 THR CA . 26786 1 221 . 1 1 55 55 THR CB C 13 69.715 0.2 . 1 . . . . 362 THR CB . 26786 1 222 . 1 1 56 56 LEU H H 1 8.445 0.003 . 1 . . . . 363 LEU H . 26786 1 223 . 1 1 56 56 LEU C C 13 177.105 0.03 . 1 . . . . 363 LEU C . 26786 1 224 . 1 1 56 56 LEU CA C 13 55.335 0.2 . 1 . . . . 363 LEU CA . 26786 1 225 . 1 1 56 56 LEU CB C 13 42.455 0.2 . 1 . . . . 363 LEU CB . 26786 1 226 . 1 1 56 56 LEU N N 15 125.675 0.03 . 1 . . . . 363 LEU N . 26786 1 227 . 1 1 57 57 TPO H H 1 9.595 0.003 . 1 . . . . 364 THR H . 26786 1 228 . 1 1 57 57 TPO CA C 13 61.395 0.2 . 1 . . . . 364 THR CA . 26786 1 229 . 1 1 57 57 TPO CB C 13 72.715 0.2 . 1 . . . . 364 THR CB . 26786 1 230 . 1 1 57 57 TPO N N 15 125.605 0.03 . 1 . . . . 364 THR N . 26786 1 231 . 1 1 58 58 PRO C C 13 176.535 0.03 . 1 . . . . 365 PRO C . 26786 1 232 . 1 1 58 58 PRO CA C 13 63.185 0.2 . 1 . . . . 365 PRO CA . 26786 1 233 . 1 1 58 58 PRO CB C 13 32.335 0.2 . 1 . . . . 365 PRO CB . 26786 1 234 . 1 1 59 59 VAL H H 1 8.415 0.003 . 1 . . . . 366 VAL H . 26786 1 235 . 1 1 59 59 VAL C C 13 176.035 0.03 . 1 . . . . 366 VAL C . 26786 1 236 . 1 1 59 59 VAL CA C 13 62.235 0.2 . 1 . . . . 366 VAL CA . 26786 1 237 . 1 1 59 59 VAL CB C 13 32.885 0.2 . 1 . . . . 366 VAL CB . 26786 1 238 . 1 1 59 59 VAL N N 15 122.485 0.03 . 1 . . . . 366 VAL N . 26786 1 239 . 1 1 60 60 LEU H H 1 8.555 0.003 . 1 . . . . 367 LEU H . 26786 1 240 . 1 1 60 60 LEU C C 13 176.735 0.03 . 1 . . . . 367 LEU C . 26786 1 241 . 1 1 60 60 LEU CA C 13 54.735 0.2 . 1 . . . . 367 LEU CA . 26786 1 242 . 1 1 60 60 LEU CB C 13 42.335 0.2 . 1 . . . . 367 LEU CB . 26786 1 243 . 1 1 60 60 LEU N N 15 127.935 0.03 . 1 . . . . 367 LEU N . 26786 1 244 . 1 1 61 61 LEU H H 1 8.385 0.003 . 1 . . . . 368 LEU H . 26786 1 245 . 1 1 61 61 LEU C C 13 176.925 0.03 . 1 . . . . 368 LEU C . 26786 1 246 . 1 1 61 61 LEU CA C 13 54.415 0.2 . 1 . . . . 368 LEU CA . 26786 1 247 . 1 1 61 61 LEU CB C 13 42.675 0.2 . 1 . . . . 368 LEU CB . 26786 1 248 . 1 1 61 61 LEU N N 15 124.935 0.03 . 1 . . . . 368 LEU N . 26786 1 249 . 1 1 62 62 TPO H H 1 8.725 0.003 . 1 . . . . 369 THR H . 26786 1 250 . 1 1 62 62 TPO CA C 13 60.025 0.2 . 1 . . . . 369 THR CA . 26786 1 251 . 1 1 62 62 TPO CB C 13 71.305 0.2 . 1 . . . . 369 THR CB . 26786 1 252 . 1 1 62 62 TPO N N 15 118.785 0.03 . 1 . . . . 369 THR N . 26786 1 253 . 1 1 63 63 PRO C C 13 177.955 0.03 . 1 . . . . 370 PRO C . 26786 1 254 . 1 1 63 63 PRO CA C 13 64.695 0.2 . 1 . . . . 370 PRO CA . 26786 1 255 . 1 1 63 63 PRO CB C 13 32.485 0.2 . 1 . . . . 370 PRO CB . 26786 1 256 . 1 1 64 64 SER H H 1 9.275 0.003 . 1 . . . . 371 SER H . 26786 1 257 . 1 1 64 64 SER C C 13 175.235 0.03 . 1 . . . . 371 SER C . 26786 1 258 . 1 1 64 64 SER CA C 13 59.805 0.2 . 1 . . . . 371 SER CA . 26786 1 259 . 1 1 64 64 SER CB C 13 63.215 0.2 . 1 . . . . 371 SER CB . 26786 1 260 . 1 1 64 64 SER N N 15 116.735 0.03 . 1 . . . . 371 SER N . 26786 1 261 . 1 1 65 65 SER H H 1 8.285 0.003 . 1 . . . . 372 SER H . 26786 1 262 . 1 1 65 65 SER C C 13 173.905 0.03 . 1 . . . . 372 SER C . 26786 1 263 . 1 1 65 65 SER CA C 13 58.685 0.2 . 1 . . . . 372 SER CA . 26786 1 264 . 1 1 65 65 SER CB C 13 64.235 0.2 . 1 . . . . 372 SER CB . 26786 1 265 . 1 1 65 65 SER N N 15 117.985 0.03 . 1 . . . . 372 SER N . 26786 1 266 . 1 1 66 66 LEU H H 1 7.975 0.003 . 1 . . . . 373 LEU H . 26786 1 267 . 1 1 66 66 LEU CA C 13 53.135 0.2 . 1 . . . . 373 LEU CA . 26786 1 268 . 1 1 66 66 LEU CB C 13 41.635 0.2 . 1 . . . . 373 LEU CB . 26786 1 269 . 1 1 66 66 LEU N N 15 124.725 0.03 . 1 . . . . 373 LEU N . 26786 1 270 . 1 1 68 68 PRO C C 13 176.925 0.03 . 1 . . . . 375 PRO C . 26786 1 271 . 1 1 68 68 PRO CA C 13 62.875 0.2 . 1 . . . . 375 PRO CA . 26786 1 272 . 1 1 68 68 PRO CB C 13 32.145 0.2 . 1 . . . . 375 PRO CB . 26786 1 273 . 1 1 69 69 SER H H 1 8.485 0.003 . 1 . . . . 376 SER H . 26786 1 274 . 1 1 69 69 SER C C 13 174.625 0.03 . 1 . . . . 376 SER C . 26786 1 275 . 1 1 69 69 SER CA C 13 58.125 0.2 . 1 . . . . 376 SER CA . 26786 1 276 . 1 1 69 69 SER CB C 13 63.855 0.2 . 1 . . . . 376 SER CB . 26786 1 277 . 1 1 69 69 SER N N 15 116.265 0.03 . 1 . . . . 376 SER N . 26786 1 278 . 1 1 70 70 ILE H H 1 8.195 0.003 . 1 . . . . 377 ILE H . 26786 1 279 . 1 1 70 70 ILE C C 13 175.785 0.03 . 1 . . . . 377 ILE C . 26786 1 280 . 1 1 70 70 ILE CA C 13 61.155 0.2 . 1 . . . . 377 ILE CA . 26786 1 281 . 1 1 70 70 ILE CB C 13 38.675 0.2 . 1 . . . . 377 ILE CB . 26786 1 282 . 1 1 70 70 ILE N N 15 122.375 0.03 . 1 . . . . 377 ILE N . 26786 1 283 . 1 1 71 71 HIS H H 1 8.370 0.003 . 1 . . . . 378 HIS H . 26786 1 284 . 1 1 71 71 HIS CA C 13 55.385 0.2 . 1 . . . . 378 HIS CA . 26786 1 285 . 1 1 71 71 HIS CB C 13 30.185 0.2 . 1 . . . . 378 HIS CB . 26786 1 286 . 1 1 71 71 HIS N N 15 123.055 0.03 . 1 . . . . 378 HIS N . 26786 1 287 . 1 1 72 72 PHE C C 13 175.195 0.03 . 1 . . . . 379 PHE C . 26786 1 288 . 1 1 72 72 PHE CA C 13 58.035 0.2 . 1 . . . . 379 PHE CA . 26786 1 289 . 1 1 72 72 PHE CB C 13 39.625 0.2 . 1 . . . . 379 PHE CB . 26786 1 290 . 1 1 73 73 TRP H H 1 8.065 0.003 . 1 . . . . 380 TRP H . 26786 1 291 . 1 1 73 73 TRP C C 13 175.875 0.03 . 1 . . . . 380 TRP C . 26786 1 292 . 1 1 73 73 TRP CA C 13 57.155 0.2 . 1 . . . . 380 TRP CA . 26786 1 293 . 1 1 73 73 TRP CB C 13 29.715 0.2 . 1 . . . . 380 TRP CB . 26786 1 294 . 1 1 73 73 TRP N N 15 122.445 0.03 . 1 . . . . 380 TRP N . 26786 1 295 . 1 1 74 74 SER H H 1 8.135 0.003 . 1 . . . . 381 SER H . 26786 1 296 . 1 1 74 74 SER C C 13 174.435 0.03 . 1 . . . . 381 SER C . 26786 1 297 . 1 1 74 74 SER CA C 13 58.095 0.2 . 1 . . . . 381 SER CA . 26786 1 298 . 1 1 74 74 SER CB C 13 64.025 0.2 . 1 . . . . 381 SER CB . 26786 1 299 . 1 1 74 74 SER N N 15 117.435 0.03 . 1 . . . . 381 SER N . 26786 1 300 . 1 1 75 75 THR H H 1 8.225 0.003 . 1 . . . . 382 THR H . 26786 1 301 . 1 1 75 75 THR C C 13 174.345 0.03 . 1 . . . . 382 THR C . 26786 1 302 . 1 1 75 75 THR CA C 13 61.845 0.2 . 1 . . . . 382 THR CA . 26786 1 303 . 1 1 75 75 THR CB C 13 69.685 0.2 . 1 . . . . 382 THR CB . 26786 1 304 . 1 1 75 75 THR N N 15 115.945 0.03 . 1 . . . . 382 THR N . 26786 1 305 . 1 1 76 76 LEU H H 1 8.275 0.003 . 1 . . . . 383 LEU H . 26786 1 306 . 1 1 76 76 LEU C C 13 177.325 0.03 . 1 . . . . 383 LEU C . 26786 1 307 . 1 1 76 76 LEU CA C 13 54.755 0.2 . 1 . . . . 383 LEU CA . 26786 1 308 . 1 1 76 76 LEU CB C 13 42.425 0.2 . 1 . . . . 383 LEU CB . 26786 1 309 . 1 1 76 76 LEU N N 15 124.155 0.03 . 1 . . . . 383 LEU N . 26786 1 310 . 1 1 77 77 SEP H H 1 8.735 0.003 . 1 . . . . 384 SER H . 26786 1 311 . 1 1 77 77 SEP CA C 13 56.325 0.2 . 1 . . . . 384 SER CA . 26786 1 312 . 1 1 77 77 SEP CB C 13 64.565 0.2 . 1 . . . . 384 SER CB . 26786 1 313 . 1 1 77 77 SEP N N 15 120.455 0.03 . 1 . . . . 384 SER N . 26786 1 314 . 1 1 78 78 PRO C C 13 176.735 0.03 . 1 . . . . 385 PRO C . 26786 1 315 . 1 1 78 78 PRO CA C 13 63.205 0.2 . 1 . . . . 385 PRO CA . 26786 1 316 . 1 1 78 78 PRO CB C 13 32.265 0.2 . 1 . . . . 385 PRO CB . 26786 1 317 . 1 1 79 79 ILE H H 1 8.385 0.003 . 1 . . . . 386 ILE H . 26786 1 318 . 1 1 79 79 ILE C C 13 175.935 0.03 . 1 . . . . 386 ILE C . 26786 1 319 . 1 1 79 79 ILE CA C 13 60.825 0.2 . 1 . . . . 386 ILE CA . 26786 1 320 . 1 1 79 79 ILE CB C 13 38.665 0.2 . 1 . . . . 386 ILE CB . 26786 1 321 . 1 1 79 79 ILE N N 15 121.935 0.03 . 1 . . . . 386 ILE N . 26786 1 322 . 1 1 80 80 ALA H H 1 8.535 0.003 . 1 . . . . 387 ALA H . 26786 1 323 . 1 1 80 80 ALA CA C 13 50.435 0.2 . 1 . . . . 387 ALA CA . 26786 1 324 . 1 1 80 80 ALA CB C 13 18.065 0.2 . 1 . . . . 387 ALA CB . 26786 1 325 . 1 1 80 80 ALA N N 15 130.605 0.03 . 1 . . . . 387 ALA N . 26786 1 326 . 1 1 81 81 PRO C C 13 176.835 0.03 . 1 . . . . 388 PRO C . 26786 1 327 . 1 1 81 81 PRO CA C 13 62.685 0.2 . 1 . . . . 388 PRO CA . 26786 1 328 . 1 1 81 81 PRO CB C 13 32.425 0.2 . 1 . . . . 388 PRO CB . 26786 1 329 . 1 1 82 82 ARG H H 1 8.545 0.003 . 1 . . . . 389 ARG H . 26786 1 330 . 1 1 82 82 ARG C C 13 176.265 0.03 . 1 . . . . 389 ARG C . 26786 1 331 . 1 1 82 82 ARG CA C 13 55.635 0.2 . 1 . . . . 389 ARG CA . 26786 1 332 . 1 1 82 82 ARG CB C 13 31.235 0.2 . 1 . . . . 389 ARG CB . 26786 1 333 . 1 1 82 82 ARG N N 15 122.125 0.03 . 1 . . . . 389 ARG N . 26786 1 334 . 1 1 83 83 SEP H H 1 9.005 0.003 . 1 . . . . 390 SER H . 26786 1 335 . 1 1 83 83 SEP CA C 13 55.835 0.2 . 1 . . . . 390 SER CA . 26786 1 336 . 1 1 83 83 SEP CB C 13 64.725 0.2 . 1 . . . . 390 SER CB . 26786 1 337 . 1 1 83 83 SEP N N 15 119.805 0.03 . 1 . . . . 390 SER N . 26786 1 338 . 1 1 84 84 PRO C C 13 176.705 0.03 . 1 . . . . 391 PRO C . 26786 1 339 . 1 1 84 84 PRO CA C 13 63.175 0.2 . 1 . . . . 391 PRO CA . 26786 1 340 . 1 1 84 84 PRO CB C 13 31.995 0.2 . 1 . . . . 391 PRO CB . 26786 1 341 . 1 1 85 85 ALA H H 1 8.565 0.003 . 1 . . . . 392 ALA H . 26786 1 342 . 1 1 85 85 ALA C C 13 178.105 0.03 . 1 . . . . 392 ALA C . 26786 1 343 . 1 1 85 85 ALA CA C 13 52.695 0.2 . 1 . . . . 392 ALA CA . 26786 1 344 . 1 1 85 85 ALA CB C 13 18.935 0.2 . 1 . . . . 392 ALA CB . 26786 1 345 . 1 1 85 85 ALA N N 15 124.565 0.03 . 1 . . . . 392 ALA N . 26786 1 346 . 1 1 86 86 LYS H H 1 8.505 0.003 . 1 . . . . 393 LYS H . 26786 1 347 . 1 1 86 86 LYS C C 13 176.785 0.03 . 1 . . . . 393 LYS C . 26786 1 348 . 1 1 86 86 LYS CA C 13 55.995 0.2 . 1 . . . . 393 LYS CA . 26786 1 349 . 1 1 86 86 LYS CB C 13 33.005 0.2 . 1 . . . . 393 LYS CB . 26786 1 350 . 1 1 86 86 LYS N N 15 121.445 0.03 . 1 . . . . 393 LYS N . 26786 1 351 . 1 1 87 87 LEU H H 1 8.385 0.003 . 1 . . . . 394 LEU H . 26786 1 352 . 1 1 87 87 LEU C C 13 177.355 0.03 . 1 . . . . 394 LEU C . 26786 1 353 . 1 1 87 87 LEU CA C 13 55.075 0.2 . 1 . . . . 394 LEU CA . 26786 1 354 . 1 1 87 87 LEU CB C 13 42.335 0.2 . 1 . . . . 394 LEU CB . 26786 1 355 . 1 1 87 87 LEU N N 15 123.475 0.03 . 1 . . . . 394 LEU N . 26786 1 356 . 1 1 88 88 SER H H 1 8.335 0.003 . 1 . . . . 395 SER H . 26786 1 357 . 1 1 88 88 SER C C 13 174.085 0.03 . 1 . . . . 395 SER C . 26786 1 358 . 1 1 88 88 SER CA C 13 58.075 0.2 . 1 . . . . 395 SER CA . 26786 1 359 . 1 1 88 88 SER CB C 13 63.895 0.2 . 1 . . . . 395 SER CB . 26786 1 360 . 1 1 88 88 SER N N 15 116.565 0.03 . 1 . . . . 395 SER N . 26786 1 361 . 1 1 89 89 PHE H H 1 8.305 0.003 . 1 . . . . 396 PHE H . 26786 1 362 . 1 1 89 89 PHE C C 13 175.185 0.03 . 1 . . . . 396 PHE C . 26786 1 363 . 1 1 89 89 PHE CA C 13 57.935 0.2 . 1 . . . . 396 PHE CA . 26786 1 364 . 1 1 89 89 PHE CB C 13 39.685 0.2 . 1 . . . . 396 PHE CB . 26786 1 365 . 1 1 89 89 PHE N N 15 122.335 0.03 . 1 . . . . 396 PHE N . 26786 1 366 . 1 1 90 90 GLN H H 1 8.125 0.003 . 1 . . . . 397 GLN H . 26786 1 367 . 1 1 90 90 GLN C C 13 174.835 0.03 . 1 . . . . 397 GLN C . 26786 1 368 . 1 1 90 90 GLN CA C 13 55.235 0.2 . 1 . . . . 397 GLN CA . 26786 1 369 . 1 1 90 90 GLN CB C 13 29.785 0.2 . 1 . . . . 397 GLN CB . 26786 1 370 . 1 1 90 90 GLN N N 15 122.285 0.03 . 1 . . . . 397 GLN N . 26786 1 371 . 1 1 91 91 PHE H H 1 8.335 0.003 . 1 . . . . 398 PHE H . 26786 1 372 . 1 1 91 91 PHE CA C 13 55.935 0.2 . 1 . . . . 398 PHE CA . 26786 1 373 . 1 1 91 91 PHE CB C 13 38.885 0.2 . 1 . . . . 398 PHE CB . 26786 1 374 . 1 1 91 91 PHE N N 15 122.435 0.03 . 1 . . . . 398 PHE N . 26786 1 375 . 1 1 92 92 PRO C C 13 177.055 0.03 . 1 . . . . 399 PRO C . 26786 1 376 . 1 1 92 92 PRO CA C 13 62.965 0.2 . 1 . . . . 399 PRO CA . 26786 1 377 . 1 1 92 92 PRO CB C 13 32.055 0.2 . 1 . . . . 399 PRO CB . 26786 1 378 . 1 1 93 93 SER H H 1 8.645 0.003 . 1 . . . . 400 SER H . 26786 1 379 . 1 1 93 93 SER C C 13 174.975 0.03 . 1 . . . . 400 SER C . 26786 1 380 . 1 1 93 93 SER CA C 13 58.505 0.2 . 1 . . . . 400 SER CA . 26786 1 381 . 1 1 93 93 SER CB C 13 63.895 0.2 . 1 . . . . 400 SER CB . 26786 1 382 . 1 1 93 93 SER N N 15 116.815 0.03 . 1 . . . . 400 SER N . 26786 1 383 . 1 1 94 94 SER H H 1 8.565 0.003 . 1 . . . . 401 SER H . 26786 1 384 . 1 1 94 94 SER C C 13 175.205 0.03 . 1 . . . . 401 SER C . 26786 1 385 . 1 1 94 94 SER CA C 13 58.775 0.2 . 1 . . . . 401 SER CA . 26786 1 386 . 1 1 94 94 SER CB C 13 63.885 0.2 . 1 . . . . 401 SER CB . 26786 1 387 . 1 1 94 94 SER N N 15 117.965 0.03 . 1 . . . . 401 SER N . 26786 1 388 . 1 1 95 95 GLY H H 1 8.575 0.003 . 1 . . . . 402 GLY H . 26786 1 389 . 1 1 95 95 GLY C C 13 174.305 0.03 . 1 . . . . 402 GLY C . 26786 1 390 . 1 1 95 95 GLY CA C 13 45.395 0.2 . 1 . . . . 402 GLY CA . 26786 1 391 . 1 1 95 95 GLY N N 15 111.095 0.03 . 1 . . . . 402 GLY N . 26786 1 392 . 1 1 96 96 SER H H 1 8.315 0.003 . 1 . . . . 403 SER H . 26786 1 393 . 1 1 96 96 SER C C 13 174.385 0.03 . 1 . . . . 403 SER C . 26786 1 394 . 1 1 96 96 SER CA C 13 58.345 0.2 . 1 . . . . 403 SER CA . 26786 1 395 . 1 1 96 96 SER CB C 13 63.985 0.2 . 1 . . . . 403 SER CB . 26786 1 396 . 1 1 96 96 SER N N 15 115.925 0.03 . 1 . . . . 403 SER N . 26786 1 397 . 1 1 97 97 ALA H H 1 8.475 0.003 . 1 . . . . 404 ALA H . 26786 1 398 . 1 1 97 97 ALA C C 13 177.645 0.03 . 1 . . . . 404 ALA C . 26786 1 399 . 1 1 97 97 ALA CA C 13 52.585 0.2 . 1 . . . . 404 ALA CA . 26786 1 400 . 1 1 97 97 ALA CB C 13 19.135 0.2 . 1 . . . . 404 ALA CB . 26786 1 401 . 1 1 97 97 ALA N N 15 125.995 0.03 . 1 . . . . 404 ALA N . 26786 1 402 . 1 1 98 98 GLN H H 1 8.415 0.003 . 1 . . . . 405 GLN H . 26786 1 403 . 1 1 98 98 GLN C C 13 175.835 0.03 . 1 . . . . 405 GLN C . 26786 1 404 . 1 1 98 98 GLN CA C 13 55.685 0.2 . 1 . . . . 405 GLN CA . 26786 1 405 . 1 1 98 98 GLN CB C 13 29.625 0.2 . 1 . . . . 405 GLN CB . 26786 1 406 . 1 1 98 98 GLN N N 15 120.035 0.03 . 1 . . . . 405 GLN N . 26786 1 407 . 1 1 99 99 VAL H H 1 8.275 0.003 . 1 . . . . 406 VAL H . 26786 1 408 . 1 1 99 99 VAL C C 13 175.685 0.03 . 1 . . . . 406 VAL C . 26786 1 409 . 1 1 99 99 VAL CA C 13 62.215 0.2 . 1 . . . . 406 VAL CA . 26786 1 410 . 1 1 99 99 VAL CB C 13 32.975 0.2 . 1 . . . . 406 VAL CB . 26786 1 411 . 1 1 99 99 VAL N N 15 122.305 0.03 . 1 . . . . 406 VAL N . 26786 1 412 . 1 1 100 100 HIS H H 1 8.685 0.003 . 1 . . . . 407 HIS H . 26786 1 413 . 1 1 100 100 HIS C C 13 174.475 0.03 . 1 . . . . 407 HIS C . 26786 1 414 . 1 1 100 100 HIS CA C 13 55.675 0.2 . 1 . . . . 407 HIS CA . 26786 1 415 . 1 1 100 100 HIS CB C 13 30.375 0.2 . 1 . . . . 407 HIS CB . 26786 1 416 . 1 1 100 100 HIS N N 15 124.575 0.03 . 1 . . . . 407 HIS N . 26786 1 417 . 1 1 101 101 ILE H H 1 8.415 0.003 . 1 . . . . 408 ILE H . 26786 1 418 . 1 1 101 101 ILE CA C 13 58.365 0.2 . 1 . . . . 408 ILE CA . 26786 1 419 . 1 1 101 101 ILE CB C 13 38.555 0.2 . 1 . . . . 408 ILE CB . 26786 1 420 . 1 1 101 101 ILE N N 15 126.755 0.03 . 1 . . . . 408 ILE N . 26786 1 421 . 1 1 102 102 PRO C C 13 176.785 0.03 . 1 . . . . 409 PRO C . 26786 1 422 . 1 1 102 102 PRO CA C 13 62.905 0.2 . 1 . . . . 409 PRO CA . 26786 1 423 . 1 1 102 102 PRO CB C 13 32.315 0.2 . 1 . . . . 409 PRO CB . 26786 1 424 . 1 1 103 103 SER H H 1 8.635 0.003 . 1 . . . . 410 SER H . 26786 1 425 . 1 1 103 103 SER C C 13 174.565 0.03 . 1 . . . . 410 SER C . 26786 1 426 . 1 1 103 103 SER CA C 13 58.255 0.2 . 1 . . . . 410 SER CA . 26786 1 427 . 1 1 103 103 SER CB C 13 63.775 0.2 . 1 . . . . 410 SER CB . 26786 1 428 . 1 1 103 103 SER N N 15 117.175 0.03 . 1 . . . . 410 SER N . 26786 1 429 . 1 1 104 104 ILE H H 1 8.345 0.003 . 1 . . . . 411 ILE H . 26786 1 430 . 1 1 104 104 ILE C C 13 176.225 0.03 . 1 . . . . 411 ILE C . 26786 1 431 . 1 1 104 104 ILE CA C 13 61.145 0.2 . 1 . . . . 411 ILE CA . 26786 1 432 . 1 1 104 104 ILE CB C 13 39.095 0.2 . 1 . . . . 411 ILE CB . 26786 1 433 . 1 1 104 104 ILE N N 15 122.755 0.03 . 1 . . . . 411 ILE N . 26786 1 434 . 1 1 105 105 SER H H 1 8.545 0.003 . 1 . . . . 412 SER H . 26786 1 435 . 1 1 105 105 SER C C 13 174.865 0.03 . 1 . . . . 412 SER C . 26786 1 436 . 1 1 105 105 SER CA C 13 58.025 0.2 . 1 . . . . 412 SER CA . 26786 1 437 . 1 1 105 105 SER CB C 13 63.905 0.2 . 1 . . . . 412 SER CB . 26786 1 438 . 1 1 105 105 SER N N 15 120.575 0.03 . 1 . . . . 412 SER N . 26786 1 439 . 1 1 106 106 VAL H H 1 8.495 0.003 . 1 . . . . 413 VAL H . 26786 1 440 . 1 1 106 106 VAL C C 13 176.125 0.03 . 1 . . . . 413 VAL C . 26786 1 441 . 1 1 106 106 VAL CA C 13 62.445 0.2 . 1 . . . . 413 VAL CA . 26786 1 442 . 1 1 106 106 VAL CB C 13 32.695 0.2 . 1 . . . . 413 VAL CB . 26786 1 443 . 1 1 106 106 VAL N N 15 122.435 0.03 . 1 . . . . 413 VAL N . 26786 1 444 . 1 1 107 107 ASP H H 1 8.435 0.003 . 1 . . . . 414 ASP H . 26786 1 445 . 1 1 107 107 ASP C C 13 176.735 0.03 . 1 . . . . 414 ASP C . 26786 1 446 . 1 1 107 107 ASP CA C 13 54.515 0.2 . 1 . . . . 414 ASP CA . 26786 1 447 . 1 1 107 107 ASP CB C 13 41.215 0.2 . 1 . . . . 414 ASP CB . 26786 1 448 . 1 1 107 107 ASP N N 15 123.085 0.03 . 1 . . . . 414 ASP N . 26786 1 449 . 1 1 108 108 GLY H H 1 8.385 0.003 . 1 . . . . 415 GLY H . 26786 1 450 . 1 1 108 108 GLY C C 13 174.125 0.03 . 1 . . . . 415 GLY C . 26786 1 451 . 1 1 108 108 GLY CA C 13 45.425 0.2 . 1 . . . . 415 GLY CA . 26786 1 452 . 1 1 108 108 GLY N N 15 109.405 0.03 . 1 . . . . 415 GLY N . 26786 1 453 . 1 1 109 109 LEU H H 1 8.185 0.003 . 1 . . . . 416 LEU H . 26786 1 454 . 1 1 109 109 LEU C C 13 177.455 0.03 . 1 . . . . 416 LEU C . 26786 1 455 . 1 1 109 109 LEU CA C 13 54.935 0.2 . 1 . . . . 416 LEU CA . 26786 1 456 . 1 1 109 109 LEU CB C 13 42.525 0.2 . 1 . . . . 416 LEU CB . 26786 1 457 . 1 1 109 109 LEU N N 15 121.525 0.03 . 1 . . . . 416 LEU N . 26786 1 458 . 1 1 110 110 SER H H 1 8.365 0.003 . 1 . . . . 417 SER H . 26786 1 459 . 1 1 110 110 SER C C 13 174.015 0.03 . 1 . . . . 417 SER C . 26786 1 460 . 1 1 110 110 SER CA C 13 58.435 0.2 . 1 . . . . 417 SER CA . 26786 1 461 . 1 1 110 110 SER CB C 13 64.075 0.2 . 1 . . . . 417 SER CB . 26786 1 462 . 1 1 110 110 SER N N 15 117.355 0.03 . 1 . . . . 417 SER N . 26786 1 463 . 1 1 111 111 TPO H H 1 9.325 0.003 . 1 . . . . 418 THR H . 26786 1 464 . 1 1 111 111 TPO CA C 13 60.965 0.2 . 1 . . . . 418 THR CA . 26786 1 465 . 1 1 111 111 TPO CB C 13 72.905 0.2 . 1 . . . . 418 THR CB . 26786 1 466 . 1 1 111 111 TPO N N 15 123.045 0.03 . 1 . . . . 418 THR N . 26786 1 467 . 1 1 112 112 PRO C C 13 176.585 0.03 . 1 . . . . 419 PRO C . 26786 1 468 . 1 1 112 112 PRO CA C 13 63.235 0.2 . 1 . . . . 419 PRO CA . 26786 1 469 . 1 1 112 112 PRO CB C 13 32.285 0.2 . 1 . . . . 419 PRO CB . 26786 1 470 . 1 1 113 113 VAL H H 1 8.470 0.003 . 1 . . . . 420 VAL H . 26786 1 471 . 1 1 113 113 VAL C C 13 176.115 0.03 . 1 . . . . 420 VAL C . 26786 1 472 . 1 1 113 113 VAL CA C 13 62.585 0.2 . 1 . . . . 420 VAL CA . 26786 1 473 . 1 1 113 113 VAL CB C 13 32.835 0.2 . 1 . . . . 420 VAL CB . 26786 1 474 . 1 1 113 113 VAL N N 15 122.635 0.03 . 1 . . . . 420 VAL N . 26786 1 475 . 1 1 114 114 VAL H H 1 8.555 0.003 . 1 . . . . 421 VAL H . 26786 1 476 . 1 1 114 114 VAL C C 13 175.875 0.03 . 1 . . . . 421 VAL C . 26786 1 477 . 1 1 114 114 VAL CA C 13 62.115 0.2 . 1 . . . . 421 VAL CA . 26786 1 478 . 1 1 114 114 VAL CB C 13 32.835 0.2 . 1 . . . . 421 VAL CB . 26786 1 479 . 1 1 114 114 VAL N N 15 127.165 0.03 . 1 . . . . 421 VAL N . 26786 1 480 . 1 1 115 115 LEU H H 1 8.585 0.003 . 1 . . . . 422 LEU H . 26786 1 481 . 1 1 115 115 LEU C C 13 177.025 0.03 . 1 . . . . 422 LEU C . 26786 1 482 . 1 1 115 115 LEU CA C 13 54.485 0.2 . 1 . . . . 422 LEU CA . 26786 1 483 . 1 1 115 115 LEU CB C 13 42.585 0.2 . 1 . . . . 422 LEU CB . 26786 1 484 . 1 1 115 115 LEU N N 15 128.265 0.03 . 1 . . . . 422 LEU N . 26786 1 485 . 1 1 116 116 SEP H H 1 8.815 0.003 . 1 . . . . 423 SER H . 26786 1 486 . 1 1 116 116 SEP CA C 13 55.755 0.2 . 1 . . . . 423 SER CA . 26786 1 487 . 1 1 116 116 SEP CB C 13 65.065 0.2 . 1 . . . . 423 SER CB . 26786 1 488 . 1 1 116 116 SEP N N 15 119.675 0.03 . 1 . . . . 423 SER N . 26786 1 489 . 1 1 117 117 PRO C C 13 177.395 0.03 . 1 . . . . 424 PRO C . 26786 1 490 . 1 1 117 117 PRO CA C 13 63.635 0.2 . 1 . . . . 424 PRO CA . 26786 1 491 . 1 1 117 117 PRO CB C 13 32.365 0.2 . 1 . . . . 424 PRO CB . 26786 1 492 . 1 1 118 118 GLY H H 1 8.345 0.003 . 1 . . . . 425 GLY H . 26786 1 493 . 1 1 118 118 GLY CA C 13 44.565 0.2 . 1 . . . . 425 GLY CA . 26786 1 494 . 1 1 118 118 GLY N N 15 109.095 0.03 . 1 . . . . 425 GLY N . 26786 1 495 . 1 1 119 119 PRO C C 13 177.215 0.03 . 1 . . . . 426 PRO C . 26786 1 496 . 1 1 119 119 PRO CA C 13 63.015 0.2 . 1 . . . . 426 PRO CA . 26786 1 497 . 1 1 119 119 PRO CB C 13 32.265 0.2 . 1 . . . . 426 PRO CB . 26786 1 498 . 1 1 120 120 GLN H H 1 8.685 0.003 . 1 . . . . 427 GLN H . 26786 1 499 . 1 1 120 120 GLN C C 13 175.875 0.03 . 1 . . . . 427 GLN C . 26786 1 500 . 1 1 120 120 GLN CA C 13 55.715 0.2 . 1 . . . . 427 GLN CA . 26786 1 501 . 1 1 120 120 GLN CB C 13 29.565 0.2 . 1 . . . . 427 GLN CB . 26786 1 502 . 1 1 120 120 GLN N N 15 121.415 0.03 . 1 . . . . 427 GLN N . 26786 1 503 . 1 1 121 121 LYS H H 1 8.575 0.003 . 1 . . . . 428 LYS H . 26786 1 504 . 1 1 121 121 LYS CA C 13 54.205 0.2 . 1 . . . . 428 LYS CA . 26786 1 505 . 1 1 121 121 LYS CB C 13 32.415 0.2 . 1 . . . . 428 LYS CB . 26786 1 506 . 1 1 121 121 LYS N N 15 125.525 0.03 . 1 . . . . 428 LYS N . 26786 1 stop_ save_