data_51494 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51494 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for TDP-43 low complexity domain with methionine sulfoxide modifications ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-16 _Entry.Accession_date 2022-06-16 _Entry.Last_release_date 2022-06-16 _Entry.Original_release_date 2022-06-16 _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 1 _Entry.Generated_software_label $software_1 _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 Jaime Carrasco . . . . 51494 2 Rosa Anton . . . . 51494 3 David Pantoja-Uceda . . . . 51494 4 Douglas Laurents . V. . . 51494 5 Javier Oroz . . . 0000-0003-2687-3013 51494 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . '"Manuel Rico" NMR Laboratory (LMR) of the Spanish National Research Council (CSIC)' . 51494 2 . 'A node of the Spanish Large-Scale National Facility (ICTS R-LRB)' . 51494 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51494 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 351 51494 '15N chemical shifts' 136 51494 '1H chemical shifts' 457 51494 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 . . 2023-01-30 . original BMRB . 51494 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51494 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36709343 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Metamorphism in TDP-43 prion-like domain determines chaperone recognition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 466 _Citation.Page_last 466 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jaime Carrasco . . . . 51494 1 2 Rosa Anton . . . . 51494 1 3 Alejandro Valbuena . . . . 51494 1 4 David Pantoja-Uceda . . . . 51494 1 5 Mayur Mukhi . . . . 51494 1 6 Ruben Hervas . . . . 51494 1 7 Douglas Laurents . V. . . 51494 1 8 Maria Gasset . . . . 51494 1 9 Javier Oroz . . . . 51494 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'TDP-43, ALS, LLPS, co-chaperones, metamorphism' 51494 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51494 _Assembly.ID 1 _Assembly.Name 'TDP-43 PLD' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 17990 _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 'TDP-43 PLD' 1 $entity_1 . . yes native no no . . . 51494 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51494 _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 ; GRFGGNPGGFGNQGGFGNSR GGGAGLGNNQGSNXGGGXNF GAFSINPAXXAAAQAALQSS WGXXGXLASQQNQSGPSGNN QNQGNXQREPNQAFGSGNNS YSGSNSGAAIGWGSASNAGS GSGFNGGFGSSXDSKSSGWG X ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 141 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'low complexity domain of TDP-43 (region 274-414)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details NA _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q13148 . TDP-43 . . . . . . . . . . . . . . 51494 1 stop_ 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 1 274 GLY . 51494 1 2 275 ARG . 51494 1 3 276 PHE . 51494 1 4 277 GLY . 51494 1 5 278 GLY . 51494 1 6 279 ASN . 51494 1 7 280 PRO . 51494 1 8 281 GLY . 51494 1 9 282 GLY . 51494 1 10 283 PHE . 51494 1 11 284 GLY . 51494 1 12 285 ASN . 51494 1 13 286 GLN . 51494 1 14 287 GLY . 51494 1 15 288 GLY . 51494 1 16 289 PHE . 51494 1 17 290 GLY . 51494 1 18 291 ASN . 51494 1 19 292 SER . 51494 1 20 293 ARG . 51494 1 21 294 GLY . 51494 1 22 295 GLY . 51494 1 23 296 GLY . 51494 1 24 297 ALA . 51494 1 25 298 GLY . 51494 1 26 299 LEU . 51494 1 27 300 GLY . 51494 1 28 301 ASN . 51494 1 29 302 ASN . 51494 1 30 303 GLN . 51494 1 31 304 GLY . 51494 1 32 305 SER . 51494 1 33 306 ASN . 51494 1 34 307 MHO . 51494 1 35 308 GLY . 51494 1 36 309 GLY . 51494 1 37 310 GLY . 51494 1 38 311 MHO . 51494 1 39 312 ASN . 51494 1 40 313 PHE . 51494 1 41 314 GLY . 51494 1 42 315 ALA . 51494 1 43 316 PHE . 51494 1 44 317 SER . 51494 1 45 318 ILE . 51494 1 46 319 ASN . 51494 1 47 320 PRO . 51494 1 48 321 ALA . 51494 1 49 322 MHO . 51494 1 50 323 MHO . 51494 1 51 324 ALA . 51494 1 52 325 ALA . 51494 1 53 326 ALA . 51494 1 54 327 GLN . 51494 1 55 328 ALA . 51494 1 56 329 ALA . 51494 1 57 330 LEU . 51494 1 58 331 GLN . 51494 1 59 332 SER . 51494 1 60 333 SER . 51494 1 61 334 TRP . 51494 1 62 335 GLY . 51494 1 63 336 MHO . 51494 1 64 337 MHO . 51494 1 65 338 GLY . 51494 1 66 339 MHO . 51494 1 67 340 LEU . 51494 1 68 341 ALA . 51494 1 69 342 SER . 51494 1 70 343 GLN . 51494 1 71 344 GLN . 51494 1 72 345 ASN . 51494 1 73 346 GLN . 51494 1 74 347 SER . 51494 1 75 348 GLY . 51494 1 76 349 PRO . 51494 1 77 350 SER . 51494 1 78 351 GLY . 51494 1 79 352 ASN . 51494 1 80 353 ASN . 51494 1 81 354 GLN . 51494 1 82 355 ASN . 51494 1 83 356 GLN . 51494 1 84 357 GLY . 51494 1 85 358 ASN . 51494 1 86 359 MHO . 51494 1 87 360 GLN . 51494 1 88 361 ARG . 51494 1 89 362 GLU . 51494 1 90 363 PRO . 51494 1 91 364 ASN . 51494 1 92 365 GLN . 51494 1 93 366 ALA . 51494 1 94 367 PHE . 51494 1 95 368 GLY . 51494 1 96 369 SER . 51494 1 97 370 GLY . 51494 1 98 371 ASN . 51494 1 99 372 ASN . 51494 1 100 373 SER . 51494 1 101 374 TYR . 51494 1 102 375 SER . 51494 1 103 376 GLY . 51494 1 104 377 SER . 51494 1 105 378 ASN . 51494 1 106 379 SER . 51494 1 107 380 GLY . 51494 1 108 381 ALA . 51494 1 109 382 ALA . 51494 1 110 383 ILE . 51494 1 111 384 GLY . 51494 1 112 385 TRP . 51494 1 113 386 GLY . 51494 1 114 387 SER . 51494 1 115 388 ALA . 51494 1 116 389 SER . 51494 1 117 390 ASN . 51494 1 118 391 ALA . 51494 1 119 392 GLY . 51494 1 120 393 SER . 51494 1 121 394 GLY . 51494 1 122 395 SER . 51494 1 123 396 GLY . 51494 1 124 397 PHE . 51494 1 125 398 ASN . 51494 1 126 399 GLY . 51494 1 127 400 GLY . 51494 1 128 401 PHE . 51494 1 129 402 GLY . 51494 1 130 403 SER . 51494 1 131 404 SER . 51494 1 132 405 MHO . 51494 1 133 406 ASP . 51494 1 134 407 SER . 51494 1 135 408 LYS . 51494 1 136 409 SER . 51494 1 137 410 SER . 51494 1 138 411 GLY . 51494 1 139 412 TRP . 51494 1 140 413 GLY . 51494 1 141 414 MHO . 51494 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 51494 1 . ARG 2 2 51494 1 . PHE 3 3 51494 1 . GLY 4 4 51494 1 . GLY 5 5 51494 1 . ASN 6 6 51494 1 . PRO 7 7 51494 1 . GLY 8 8 51494 1 . GLY 9 9 51494 1 . PHE 10 10 51494 1 . GLY 11 11 51494 1 . ASN 12 12 51494 1 . GLN 13 13 51494 1 . GLY 14 14 51494 1 . GLY 15 15 51494 1 . PHE 16 16 51494 1 . GLY 17 17 51494 1 . ASN 18 18 51494 1 . SER 19 19 51494 1 . ARG 20 20 51494 1 . GLY 21 21 51494 1 . GLY 22 22 51494 1 . GLY 23 23 51494 1 . ALA 24 24 51494 1 . GLY 25 25 51494 1 . LEU 26 26 51494 1 . GLY 27 27 51494 1 . ASN 28 28 51494 1 . ASN 29 29 51494 1 . GLN 30 30 51494 1 . GLY 31 31 51494 1 . SER 32 32 51494 1 . ASN 33 33 51494 1 . MHO 34 34 51494 1 . GLY 35 35 51494 1 . GLY 36 36 51494 1 . GLY 37 37 51494 1 . MHO 38 38 51494 1 . ASN 39 39 51494 1 . PHE 40 40 51494 1 . GLY 41 41 51494 1 . ALA 42 42 51494 1 . PHE 43 43 51494 1 . SER 44 44 51494 1 . ILE 45 45 51494 1 . ASN 46 46 51494 1 . PRO 47 47 51494 1 . ALA 48 48 51494 1 . MHO 49 49 51494 1 . MHO 50 50 51494 1 . ALA 51 51 51494 1 . ALA 52 52 51494 1 . ALA 53 53 51494 1 . GLN 54 54 51494 1 . ALA 55 55 51494 1 . ALA 56 56 51494 1 . LEU 57 57 51494 1 . GLN 58 58 51494 1 . SER 59 59 51494 1 . SER 60 60 51494 1 . TRP 61 61 51494 1 . GLY 62 62 51494 1 . MHO 63 63 51494 1 . MHO 64 64 51494 1 . GLY 65 65 51494 1 . MHO 66 66 51494 1 . LEU 67 67 51494 1 . ALA 68 68 51494 1 . SER 69 69 51494 1 . GLN 70 70 51494 1 . GLN 71 71 51494 1 . ASN 72 72 51494 1 . GLN 73 73 51494 1 . SER 74 74 51494 1 . GLY 75 75 51494 1 . PRO 76 76 51494 1 . SER 77 77 51494 1 . GLY 78 78 51494 1 . ASN 79 79 51494 1 . ASN 80 80 51494 1 . GLN 81 81 51494 1 . ASN 82 82 51494 1 . GLN 83 83 51494 1 . GLY 84 84 51494 1 . ASN 85 85 51494 1 . MHO 86 86 51494 1 . GLN 87 87 51494 1 . ARG 88 88 51494 1 . GLU 89 89 51494 1 . PRO 90 90 51494 1 . ASN 91 91 51494 1 . GLN 92 92 51494 1 . ALA 93 93 51494 1 . PHE 94 94 51494 1 . GLY 95 95 51494 1 . SER 96 96 51494 1 . GLY 97 97 51494 1 . ASN 98 98 51494 1 . ASN 99 99 51494 1 . SER 100 100 51494 1 . TYR 101 101 51494 1 . SER 102 102 51494 1 . GLY 103 103 51494 1 . SER 104 104 51494 1 . ASN 105 105 51494 1 . SER 106 106 51494 1 . GLY 107 107 51494 1 . ALA 108 108 51494 1 . ALA 109 109 51494 1 . ILE 110 110 51494 1 . GLY 111 111 51494 1 . TRP 112 112 51494 1 . GLY 113 113 51494 1 . SER 114 114 51494 1 . ALA 115 115 51494 1 . SER 116 116 51494 1 . ASN 117 117 51494 1 . ALA 118 118 51494 1 . GLY 119 119 51494 1 . SER 120 120 51494 1 . GLY 121 121 51494 1 . SER 122 122 51494 1 . GLY 123 123 51494 1 . PHE 124 124 51494 1 . ASN 125 125 51494 1 . GLY 126 126 51494 1 . GLY 127 127 51494 1 . PHE 128 128 51494 1 . GLY 129 129 51494 1 . SER 130 130 51494 1 . SER 131 131 51494 1 . MHO 132 132 51494 1 . ASP 133 133 51494 1 . SER 134 134 51494 1 . LYS 135 135 51494 1 . SER 136 136 51494 1 . SER 137 137 51494 1 . GLY 138 138 51494 1 . TRP 139 139 51494 1 . GLY 140 140 51494 1 . MHO 141 141 51494 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51494 _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 . . . . . . . . . . . . . 51494 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 51494 _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 'Rosetta 2 (DE3)' . . plasmid . . pET28a . . . 51494 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MHO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MHO _Chem_comp.Entry_ID 51494 _Chem_comp.ID MHO _Chem_comp.Provenance PDB _Chem_comp.Name S-OXYMETHIONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MHO _Chem_comp.PDB_code MHO _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 M _Chem_comp.Three_letter_code MHO _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/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 MET _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 'C5 H11 N O3 S' _Chem_comp.Formula_weight 165.211 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EK0 _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 CS(=O)CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.5 51494 MHO C[S@](=O)CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.5 51494 MHO C[S@](=O)CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 51494 MHO C[S](=O)CC[CH](N)C(O)=O SMILES CACTVS 3.385 51494 MHO InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 InChI InChI 1.03 51494 MHO O=C(O)C(N)CCS(=O)C SMILES ACDLabs 10.04 51494 MHO QEFRNWWLZKMPFJ-MFXDVPHUSA-N InChIKey InChI 1.03 51494 MHO 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-4-[(S)-methylsulfinyl]butanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 51494 MHO '(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51494 MHO 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 N N . . . . 16.148 . 5.104 . -8.911 . 1.650 1.888 0.097 1 . 51494 MHO CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.753 . 4.054 . -7.971 . 1.526 0.476 0.482 2 . 51494 MHO CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.264 . 2.681 . -8.427 . 0.283 -0.125 -0.176 3 . 51494 MHO CG CG CG CG . C . . N 0 . . . 1 N N . . . . 17.597 . 2.026 . -8.160 . -0.969 0.557 0.380 4 . 51494 MHO SD SD SD SD . S . . S 0 . . . 1 N N . . . . 17.469 . 0.287 . -8.812 . -2.443 -0.156 -0.401 5 . 51494 MHO CE CE CE CE . C . . N 0 . . . 1 N N . . . . 16.159 . -0.589 . -7.982 . -3.800 0.765 0.373 6 . 51494 MHO C C C C . C . . N 0 . . . 1 N N . . . . 16.193 . 4.356 . -6.540 . 2.750 -0.277 0.027 7 . 51494 MHO O O O O . O . . N 0 . . . 1 N N . . . . 15.553 . 3.955 . -5.584 . 3.450 0.178 -0.845 8 . 51494 MHO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.304 . 5.070 . -6.383 . 3.061 -1.455 0.592 9 . 51494 MHO OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 N N . . . . 19.140 . 0.360 . -8.730 . -2.545 -1.530 -0.055 10 . 51494 MHO H H H 1HN . H . . N 0 . . . 1 N N . . . . 15.808 . 6.016 . -8.607 . 1.735 1.984 -0.903 11 . 51494 MHO H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 15.847 . 4.888 . -9.861 . 0.872 2.428 0.447 12 . 51494 MHO HA HA HA HA . H . . N 0 . . . 1 N N . . . . 14.638 . 4.028 . -7.967 . 1.436 0.401 1.566 13 . 51494 MHO HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.499 . 1.949 . -8.075 . 0.332 0.029 -1.254 14 . 51494 MHO HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 16.148 . 2.676 . -9.536 . 0.240 -1.193 0.036 15 . 51494 MHO HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 18.460 . 2.593 . -8.580 . -1.018 0.403 1.457 16 . 51494 MHO HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 17.907 . 2.075 . -7.090 . -0.925 1.625 0.167 17 . 51494 MHO HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 16.082 . -1.630 . -8.372 . -3.686 1.828 0.161 18 . 51494 MHO HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 16.281 . -0.568 . -6.874 . -4.752 0.415 -0.027 19 . 51494 MHO HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 15.187 . -0.046 . -8.050 . -3.779 0.606 1.451 20 . 51494 MHO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.577 . 5.257 . -5.492 . 3.855 -1.901 0.267 21 . 51494 MHO 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 N N 1 . 51494 MHO 2 . SING N H N N 2 . 51494 MHO 3 . SING N H2 N N 3 . 51494 MHO 4 . SING CA CB N N 4 . 51494 MHO 5 . SING CA C N N 5 . 51494 MHO 6 . SING CA HA N N 6 . 51494 MHO 7 . SING CB CG N N 7 . 51494 MHO 8 . SING CB HB2 N N 8 . 51494 MHO 9 . SING CB HB3 N N 9 . 51494 MHO 10 . SING CG SD N N 10 . 51494 MHO 11 . SING CG HG2 N N 11 . 51494 MHO 12 . SING CG HG3 N N 12 . 51494 MHO 13 . SING SD CE N N 13 . 51494 MHO 14 . DOUB SD OD1 N N 14 . 51494 MHO 15 . SING CE HE1 N N 15 . 51494 MHO 16 . SING CE HE2 N N 16 . 51494 MHO 17 . SING CE HE3 N N 17 . 51494 MHO 18 . DOUB C O N N 18 . 51494 MHO 19 . SING C OXT N N 19 . 51494 MHO 20 . SING OXT HXT N N 20 . 51494 MHO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51494 _Sample.ID 1 _Sample.Name 'TDP-43 PLD' _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 'TDP-43 PLD' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 51494 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51494 1 3 KCL 'natural abundance' . . . . . . 10 . . mM . . . . 51494 1 4 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 51494 1 5 ATP 'natural abundance' . . . . . . 1 . . mM . . . . 51494 1 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51494 1 7 PMSF 'natural abundance' . . . . . . 0.2 . . mM . . . . 51494 1 8 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 51494 1 9 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 51494 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 51494 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'TDP-43 PLD' _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' 0.01 . M 51494 1 pH 6.8 . pH 51494 1 pressure 1 . atm 51494 1 temperature 288 . K 51494 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51494 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3.190 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51494 1 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 51494 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51494 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51494 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51494 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51494 1 4 '3D HBHA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51494 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 51494 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS carbon . . . . ppm 2.6 na direct 1 . . . . . 51494 1 H 1 DSS 'methyl protons' . . . . ppm 0.2 internal direct 1 . . . . . 51494 1 N 15 DSS nitrogen . . . . ppm 0.136 na direct 1 . . . . . 51494 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 51494 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'TDP-43 PLD methionine sulfoxide' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51494 1 2 '3D HNCO' . . . 51494 1 3 '3D CBCA(CO)NH' . . . 51494 1 4 '3D HBHA(CO)NH' . . . 51494 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 . . 51494 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY H H 1 8.589 0.000 . . . . . . . 274 GLY H . 51494 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.026 0.000 . . . . . . . 274 GLY HA2 . 51494 1 3 . 1 . 1 1 1 GLY C C 13 173.960 0.000 . . . . . . . 274 GLY C . 51494 1 4 . 1 . 1 1 1 GLY CA C 13 45.131 0.000 . . . . . . . 274 GLY CA . 51494 1 5 . 1 . 1 1 1 GLY N N 15 110.761 0.000 . . . . . . . 274 GLY N . 51494 1 6 . 1 . 1 2 2 ARG H H 1 8.067 0.010 . . . . . . . 275 ARG H . 51494 1 7 . 1 . 1 2 2 ARG HA H 1 4.347 0.000 . . . . . . . 275 ARG HA . 51494 1 8 . 1 . 1 2 2 ARG HB2 H 1 1.711 0.000 . . . . . . . 275 ARG HB . 51494 1 9 . 1 . 1 2 2 ARG HB3 H 1 1.711 0.000 . . . . . . . 275 ARG HB . 51494 1 10 . 1 . 1 2 2 ARG C C 13 176.235 0.000 . . . . . . . 275 ARG C . 51494 1 11 . 1 . 1 2 2 ARG CA C 13 55.871 0.000 . . . . . . . 275 ARG CA . 51494 1 12 . 1 . 1 2 2 ARG CB C 13 30.417 0.000 . . . . . . . 275 ARG CB . 51494 1 13 . 1 . 1 2 2 ARG N N 15 120.430 0.047 . . . . . . . 275 ARG N . 51494 1 14 . 1 . 1 3 3 PHE H H 1 8.422 0.004 . . . . . . . 276 PHE H . 51494 1 15 . 1 . 1 3 3 PHE HA H 1 4.665 0.000 . . . . . . . 276 PHE HA . 51494 1 16 . 1 . 1 3 3 PHE HB2 H 1 3.136 0.000 . . . . . . . 276 PHE HB . 51494 1 17 . 1 . 1 3 3 PHE HB3 H 1 3.136 0.000 . . . . . . . 276 PHE HB . 51494 1 18 . 1 . 1 3 3 PHE C C 13 176.485 0.000 . . . . . . . 276 PHE C . 51494 1 19 . 1 . 1 3 3 PHE CA C 13 57.473 0.000 . . . . . . . 276 PHE CA . 51494 1 20 . 1 . 1 3 3 PHE CB C 13 39.224 0.000 . . . . . . . 276 PHE CB . 51494 1 21 . 1 . 1 3 3 PHE N N 15 121.021 0.046 . . . . . . . 276 PHE N . 51494 1 22 . 1 . 1 4 4 GLY H H 1 8.347 0.003 . . . . . . . 277 GLY H . 51494 1 23 . 1 . 1 4 4 GLY HA2 H 1 4.002 0.000 . . . . . . . 277 GLY HA2 . 51494 1 24 . 1 . 1 4 4 GLY C C 13 174.501 0.000 . . . . . . . 277 GLY C . 51494 1 25 . 1 . 1 4 4 GLY CA C 13 45.165 0.000 . . . . . . . 277 GLY CA . 51494 1 26 . 1 . 1 4 4 GLY N N 15 110.871 0.036 . . . . . . . 277 GLY N . 51494 1 27 . 1 . 1 5 5 GLY H H 1 7.975 0.020 . . . . . . . 278 GLY H . 51494 1 28 . 1 . 1 5 5 GLY HA2 H 1 4.015 0.000 . . . . . . . 278 GLY HA2 . 51494 1 29 . 1 . 1 5 5 GLY C C 13 173.508 0.000 . . . . . . . 278 GLY C . 51494 1 30 . 1 . 1 5 5 GLY CA C 13 44.772 0.000 . . . . . . . 278 GLY CA . 51494 1 31 . 1 . 1 5 5 GLY N N 15 107.876 0.011 . . . . . . . 278 GLY N . 51494 1 32 . 1 . 1 6 6 ASN H H 1 8.431 0.001 . . . . . . . 279 ASN H . 51494 1 33 . 1 . 1 6 6 ASN N N 15 119.144 0.044 . . . . . . . 279 ASN N . 51494 1 34 . 1 . 1 7 7 PRO HA H 1 4.489 0.000 . . . . . . . 280 PRO HA . 51494 1 35 . 1 . 1 7 7 PRO HB2 H 1 2.350 0.000 . . . . . . . 280 PRO HB2 . 51494 1 36 . 1 . 1 7 7 PRO HB3 H 1 2.084 0.000 . . . . . . . 280 PRO HB3 . 51494 1 37 . 1 . 1 7 7 PRO C C 13 177.586 0.000 . . . . . . . 280 PRO C . 51494 1 38 . 1 . 1 7 7 PRO CA C 13 63.665 0.000 . . . . . . . 280 PRO CA . 51494 1 39 . 1 . 1 7 7 PRO CB C 13 31.726 0.000 . . . . . . . 280 PRO CB . 51494 1 40 . 1 . 1 8 8 GLY H H 1 8.496 0.003 . . . . . . . 281 GLY H . 51494 1 41 . 1 . 1 8 8 GLY HA2 H 1 3.990 0.000 . . . . . . . 281 GLY HA2 . 51494 1 42 . 1 . 1 8 8 GLY C C 13 174.573 0.000 . . . . . . . 281 GLY C . 51494 1 43 . 1 . 1 8 8 GLY CA C 13 45.024 0.000 . . . . . . . 281 GLY CA . 51494 1 44 . 1 . 1 8 8 GLY N N 15 108.925 0.025 . . . . . . . 281 GLY N . 51494 1 45 . 1 . 1 9 9 GLY H H 1 8.118 0.003 . . . . . . . 282 GLY H . 51494 1 46 . 1 . 1 9 9 GLY HA2 H 1 3.964 0.000 . . . . . . . 282 GLY HA2 . 51494 1 47 . 1 . 1 9 9 GLY C C 13 174.072 0.000 . . . . . . . 282 GLY C . 51494 1 48 . 1 . 1 9 9 GLY CA C 13 44.866 0.000 . . . . . . . 282 GLY CA . 51494 1 49 . 1 . 1 9 9 GLY N N 15 108.265 0.042 . . . . . . . 282 GLY N . 51494 1 50 . 1 . 1 10 10 PHE H H 1 8.230 0.006 . . . . . . . 283 PHE H . 51494 1 51 . 1 . 1 10 10 PHE HA H 1 4.710 0.000 . . . . . . . 283 PHE HA . 51494 1 52 . 1 . 1 10 10 PHE HB2 H 1 3.277 0.000 . . . . . . . 283 PHE HB2 . 51494 1 53 . 1 . 1 10 10 PHE HB3 H 1 3.093 0.000 . . . . . . . 283 PHE HB3 . 51494 1 54 . 1 . 1 10 10 PHE C C 13 176.609 0.000 . . . . . . . 283 PHE C . 51494 1 55 . 1 . 1 10 10 PHE CA C 13 57.797 0.000 . . . . . . . 283 PHE CA . 51494 1 56 . 1 . 1 10 10 PHE CB C 13 39.367 0.000 . . . . . . . 283 PHE CB . 51494 1 57 . 1 . 1 10 10 PHE N N 15 119.877 0.000 . . . . . . . 283 PHE N . 51494 1 58 . 1 . 1 11 11 GLY H H 1 8.492 0.007 . . . . . . . 284 GLY H . 51494 1 59 . 1 . 1 11 11 GLY HA2 H 1 4.057 0.000 . . . . . . . 284 GLY HA2 . 51494 1 60 . 1 . 1 11 11 GLY C C 13 174.040 0.000 . . . . . . . 284 GLY C . 51494 1 61 . 1 . 1 11 11 GLY CA C 13 45.136 0.000 . . . . . . . 284 GLY CA . 51494 1 62 . 1 . 1 11 11 GLY N N 15 110.523 0.005 . . . . . . . 284 GLY N . 51494 1 63 . 1 . 1 12 12 ASN H H 1 8.355 0.006 . . . . . . . 285 ASN H . 51494 1 64 . 1 . 1 12 12 ASN HA H 1 4.815 0.000 . . . . . . . 285 ASN HA . 51494 1 65 . 1 . 1 12 12 ASN HB2 H 1 2.894 0.000 . . . . . . . 285 ASN QB . 51494 1 66 . 1 . 1 12 12 ASN HB3 H 1 2.894 0.000 . . . . . . . 285 ASN QB . 51494 1 67 . 1 . 1 12 12 ASN C C 13 175.647 0.000 . . . . . . . 285 ASN C . 51494 1 68 . 1 . 1 12 12 ASN CA C 13 53.057 0.000 . . . . . . . 285 ASN CA . 51494 1 69 . 1 . 1 12 12 ASN CB C 13 38.508 0.000 . . . . . . . 285 ASN CB . 51494 1 70 . 1 . 1 12 12 ASN N N 15 118.665 0.000 . . . . . . . 285 ASN N . 51494 1 71 . 1 . 1 13 13 GLN H H 1 8.552 0.003 . . . . . . . 286 GLN H . 51494 1 72 . 1 . 1 13 13 GLN HA H 1 4.429 0.000 . . . . . . . 286 GLN HA . 51494 1 73 . 1 . 1 13 13 GLN HB2 H 1 2.265 0.000 . . . . . . . 286 GLN HB2 . 51494 1 74 . 1 . 1 13 13 GLN HB3 H 1 2.094 0.000 . . . . . . . 286 GLN HB3 . 51494 1 75 . 1 . 1 13 13 GLN C C 13 176.597 0.000 . . . . . . . 286 GLN C . 51494 1 76 . 1 . 1 13 13 GLN CA C 13 56.004 0.000 . . . . . . . 286 GLN CA . 51494 1 77 . 1 . 1 13 13 GLN CB C 13 28.943 0.000 . . . . . . . 286 GLN CB . 51494 1 78 . 1 . 1 13 13 GLN N N 15 120.661 0.014 . . . . . . . 286 GLN N . 51494 1 79 . 1 . 1 14 14 GLY H H 1 8.489 0.008 . . . . . . . 287 GLY H . 51494 1 80 . 1 . 1 14 14 GLY HA2 H 1 3.945 0.000 . . . . . . . 287 GLY HA2 . 51494 1 81 . 1 . 1 14 14 GLY C C 13 174.476 0.000 . . . . . . . 287 GLY C . 51494 1 82 . 1 . 1 14 14 GLY CA C 13 45.276 0.000 . . . . . . . 287 GLY CA . 51494 1 83 . 1 . 1 14 14 GLY N N 15 109.577 0.061 . . . . . . . 287 GLY N . 51494 1 84 . 1 . 1 15 15 GLY H H 1 8.103 0.002 . . . . . . . 288 GLY H . 51494 1 85 . 1 . 1 15 15 GLY HA2 H 1 3.964 0.000 . . . . . . . 288 GLY HA2 . 51494 1 86 . 1 . 1 15 15 GLY C C 13 174.151 0.000 . . . . . . . 288 GLY C . 51494 1 87 . 1 . 1 15 15 GLY CA C 13 44.859 0.000 . . . . . . . 288 GLY CA . 51494 1 88 . 1 . 1 15 15 GLY N N 15 108.215 0.057 . . . . . . . 288 GLY N . 51494 1 89 . 1 . 1 16 16 PHE H H 1 8.239 0.005 . . . . . . . 289 PHE H . 51494 1 90 . 1 . 1 16 16 PHE HA H 1 4.704 0.000 . . . . . . . 289 PHE HA . 51494 1 91 . 1 . 1 16 16 PHE HB2 H 1 3.278 0.000 . . . . . . . 289 PHE HB2 . 51494 1 92 . 1 . 1 16 16 PHE HB3 H 1 3.096 0.000 . . . . . . . 289 PHE HB3 . 51494 1 93 . 1 . 1 16 16 PHE C C 13 176.604 0.000 . . . . . . . 289 PHE C . 51494 1 94 . 1 . 1 16 16 PHE CA C 13 57.881 0.000 . . . . . . . 289 PHE CA . 51494 1 95 . 1 . 1 16 16 PHE CB C 13 39.314 0.000 . . . . . . . 289 PHE CB . 51494 1 96 . 1 . 1 16 16 PHE N N 15 119.796 0.027 . . . . . . . 289 PHE N . 51494 1 97 . 1 . 1 17 17 GLY H H 1 8.494 0.003 . . . . . . . 290 GLY H . 51494 1 98 . 1 . 1 17 17 GLY HA2 H 1 4.041 0.000 . . . . . . . 290 GLY HA2 . 51494 1 99 . 1 . 1 17 17 GLY C C 13 174.041 0.000 . . . . . . . 290 GLY C . 51494 1 100 . 1 . 1 17 17 GLY CA C 13 45.163 0.000 . . . . . . . 290 GLY CA . 51494 1 101 . 1 . 1 17 17 GLY N N 15 110.456 0.059 . . . . . . . 290 GLY N . 51494 1 102 . 1 . 1 18 18 ASN H H 1 8.353 0.006 . . . . . . . 291 ASN H . 51494 1 103 . 1 . 1 18 18 ASN HA H 1 4.867 0.000 . . . . . . . 291 ASN HA . 51494 1 104 . 1 . 1 18 18 ASN HB2 H 1 2.909 0.000 . . . . . . . 291 ASN QB . 51494 1 105 . 1 . 1 18 18 ASN HB3 H 1 2.909 0.000 . . . . . . . 291 ASN QB . 51494 1 106 . 1 . 1 18 18 ASN C C 13 175.591 0.000 . . . . . . . 291 ASN C . 51494 1 107 . 1 . 1 18 18 ASN CA C 13 52.931 0.000 . . . . . . . 291 ASN CA . 51494 1 108 . 1 . 1 18 18 ASN CB C 13 38.621 0.000 . . . . . . . 291 ASN CB . 51494 1 109 . 1 . 1 18 18 ASN N N 15 118.663 0.000 . . . . . . . 291 ASN N . 51494 1 110 . 1 . 1 19 19 SER H H 1 8.399 0.003 . . . . . . . 292 SER H . 51494 1 111 . 1 . 1 19 19 SER HA H 1 4.528 0.000 . . . . . . . 292 SER HA . 51494 1 112 . 1 . 1 19 19 SER HB2 H 1 3.992 0.000 . . . . . . . 292 SER QB . 51494 1 113 . 1 . 1 19 19 SER HB3 H 1 3.992 0.000 . . . . . . . 292 SER QB . 51494 1 114 . 1 . 1 19 19 SER C C 13 174.836 0.000 . . . . . . . 292 SER C . 51494 1 115 . 1 . 1 19 19 SER CA C 13 58.506 0.000 . . . . . . . 292 SER CA . 51494 1 116 . 1 . 1 19 19 SER CB C 13 63.547 0.000 . . . . . . . 292 SER CB . 51494 1 117 . 1 . 1 19 19 SER N N 15 116.291 0.045 . . . . . . . 292 SER N . 51494 1 118 . 1 . 1 20 20 ARG H H 1 8.460 0.003 . . . . . . . 293 ARG H . 51494 1 119 . 1 . 1 20 20 ARG HA H 1 4.461 0.000 . . . . . . . 293 ARG HA . 51494 1 120 . 1 . 1 20 20 ARG HB2 H 1 1.992 0.000 . . . . . . . 293 ARG HB2 . 51494 1 121 . 1 . 1 20 20 ARG HB3 H 1 1.864 0.000 . . . . . . . 293 ARG HB3 . 51494 1 122 . 1 . 1 20 20 ARG C C 13 176.932 0.000 . . . . . . . 293 ARG C . 51494 1 123 . 1 . 1 20 20 ARG CA C 13 56.062 0.000 . . . . . . . 293 ARG CA . 51494 1 124 . 1 . 1 20 20 ARG CB C 13 30.355 0.000 . . . . . . . 293 ARG CB . 51494 1 125 . 1 . 1 20 20 ARG N N 15 122.640 0.000 . . . . . . . 293 ARG N . 51494 1 126 . 1 . 1 21 21 GLY H H 1 8.415 0.001 . . . . . . . 294 GLY H . 51494 1 127 . 1 . 1 21 21 GLY HA2 H 1 4.077 0.000 . . . . . . . 294 GLY HA2 . 51494 1 128 . 1 . 1 21 21 GLY C C 13 174.767 0.000 . . . . . . . 294 GLY C . 51494 1 129 . 1 . 1 21 21 GLY CA C 13 45.093 0.000 . . . . . . . 294 GLY CA . 51494 1 130 . 1 . 1 21 21 GLY N N 15 109.634 0.043 . . . . . . . 294 GLY N . 51494 1 131 . 1 . 1 22 22 GLY H H 1 8.355 0.002 . . . . . . . 295 GLY H . 51494 1 132 . 1 . 1 22 22 GLY HA2 H 1 4.075 0.000 . . . . . . . 295 GLY HA2 . 51494 1 133 . 1 . 1 22 22 GLY C C 13 174.773 0.000 . . . . . . . 295 GLY C . 51494 1 134 . 1 . 1 22 22 GLY CA C 13 45.093 0.000 . . . . . . . 295 GLY CA . 51494 1 135 . 1 . 1 22 22 GLY N N 15 108.734 0.001 . . . . . . . 295 GLY N . 51494 1 136 . 1 . 1 23 23 GLY H H 1 8.358 0.012 . . . . . . . 296 GLY H . 51494 1 137 . 1 . 1 23 23 GLY HA2 H 1 4.053 0.000 . . . . . . . 296 GLY HA2 . 51494 1 138 . 1 . 1 23 23 GLY C C 13 174.081 0.000 . . . . . . . 296 GLY C . 51494 1 139 . 1 . 1 23 23 GLY CA C 13 44.980 0.000 . . . . . . . 296 GLY CA . 51494 1 140 . 1 . 1 23 23 GLY N N 15 108.739 0.005 . . . . . . . 296 GLY N . 51494 1 141 . 1 . 1 24 24 ALA H H 1 8.329 0.002 . . . . . . . 297 ALA H . 51494 1 142 . 1 . 1 24 24 ALA HA H 1 4.419 0.000 . . . . . . . 297 ALA HA . 51494 1 143 . 1 . 1 24 24 ALA HB1 H 1 1.493 0.000 . . . . . . . 297 ALA HB# . 51494 1 144 . 1 . 1 24 24 ALA HB2 H 1 1.493 0.000 . . . . . . . 297 ALA HB# . 51494 1 145 . 1 . 1 24 24 ALA HB3 H 1 1.493 0.000 . . . . . . . 297 ALA HB# . 51494 1 146 . 1 . 1 24 24 ALA C C 13 178.393 0.000 . . . . . . . 297 ALA C . 51494 1 147 . 1 . 1 24 24 ALA CA C 13 52.456 0.000 . . . . . . . 297 ALA CA . 51494 1 148 . 1 . 1 24 24 ALA CB C 13 19.051 0.000 . . . . . . . 297 ALA CB . 51494 1 149 . 1 . 1 24 24 ALA N N 15 123.689 0.004 . . . . . . . 297 ALA N . 51494 1 150 . 1 . 1 25 25 GLY H H 1 8.449 0.003 . . . . . . . 298 GLY H . 51494 1 151 . 1 . 1 25 25 GLY HA2 H 1 4.032 0.000 . . . . . . . 298 GLY HA2 . 51494 1 152 . 1 . 1 25 25 GLY C C 13 174.332 0.000 . . . . . . . 298 GLY C . 51494 1 153 . 1 . 1 25 25 GLY CA C 13 45.073 0.000 . . . . . . . 298 GLY CA . 51494 1 154 . 1 . 1 25 25 GLY N N 15 108.124 0.052 . . . . . . . 298 GLY N . 51494 1 155 . 1 . 1 26 26 LEU H H 1 8.197 0.003 . . . . . . . 299 LEU H . 51494 1 156 . 1 . 1 26 26 LEU HA H 1 4.423 0.000 . . . . . . . 299 LEU HA . 51494 1 157 . 1 . 1 26 26 LEU HB2 H 1 1.722 0.000 . . . . . . . 299 LEU HB . 51494 1 158 . 1 . 1 26 26 LEU HB3 H 1 1.722 0.000 . . . . . . . 299 LEU HB . 51494 1 159 . 1 . 1 26 26 LEU C C 13 178.171 0.000 . . . . . . . 299 LEU C . 51494 1 160 . 1 . 1 26 26 LEU CA C 13 54.927 0.000 . . . . . . . 299 LEU CA . 51494 1 161 . 1 . 1 26 26 LEU CB C 13 42.104 0.000 . . . . . . . 299 LEU CB . 51494 1 162 . 1 . 1 26 26 LEU N N 15 121.358 0.043 . . . . . . . 299 LEU N . 51494 1 163 . 1 . 1 27 27 GLY H H 1 8.509 0.004 . . . . . . . 300 GLY H . 51494 1 164 . 1 . 1 27 27 GLY HA2 H 1 4.055 0.000 . . . . . . . 300 GLY HA2 . 51494 1 165 . 1 . 1 27 27 GLY C C 13 174.034 0.000 . . . . . . . 300 GLY C . 51494 1 166 . 1 . 1 27 27 GLY CA C 13 45.165 0.000 . . . . . . . 300 GLY CA . 51494 1 167 . 1 . 1 27 27 GLY N N 15 109.341 0.023 . . . . . . . 300 GLY N . 51494 1 168 . 1 . 1 28 28 ASN H H 1 8.365 0.006 . . . . . . . 301 ASN H . 51494 1 169 . 1 . 1 28 28 ASN HA H 1 4.822 0.000 . . . . . . . 301 ASN HA . 51494 1 170 . 1 . 1 28 28 ASN HB2 H 1 2.897 0.000 . . . . . . . 301 ASN QB . 51494 1 171 . 1 . 1 28 28 ASN HB3 H 1 2.897 0.000 . . . . . . . 301 ASN QB . 51494 1 172 . 1 . 1 28 28 ASN C C 13 175.254 0.000 . . . . . . . 301 ASN C . 51494 1 173 . 1 . 1 28 28 ASN CA C 13 53.001 0.000 . . . . . . . 301 ASN CA . 51494 1 174 . 1 . 1 28 28 ASN CB C 13 38.503 0.000 . . . . . . . 301 ASN CB . 51494 1 175 . 1 . 1 28 28 ASN N N 15 118.519 0.000 . . . . . . . 301 ASN N . 51494 1 176 . 1 . 1 29 29 ASN H H 1 8.552 0.003 . . . . . . . 302 ASN H . 51494 1 177 . 1 . 1 29 29 ASN HA H 1 4.795 0.000 . . . . . . . 302 ASN HA . 51494 1 178 . 1 . 1 29 29 ASN HB2 H 1 2.923 0.000 . . . . . . . 302 ASN QB . 51494 1 179 . 1 . 1 29 29 ASN HB3 H 1 2.923 0.000 . . . . . . . 302 ASN QB . 51494 1 180 . 1 . 1 29 29 ASN C C 13 175.387 0.000 . . . . . . . 302 ASN C . 51494 1 181 . 1 . 1 29 29 ASN CA C 13 53.167 0.000 . . . . . . . 302 ASN CA . 51494 1 182 . 1 . 1 29 29 ASN CB C 13 38.439 0.000 . . . . . . . 302 ASN CB . 51494 1 183 . 1 . 1 29 29 ASN N N 15 119.196 0.024 . . . . . . . 302 ASN N . 51494 1 184 . 1 . 1 30 30 GLN H H 1 8.433 0.004 . . . . . . . 303 GLN H . 51494 1 185 . 1 . 1 30 30 GLN HA H 1 4.637 0.000 . . . . . . . 303 GLN HA . 51494 1 186 . 1 . 1 30 30 GLN HB2 H 1 2.424 0.000 . . . . . . . 303 GLN HB2 . 51494 1 187 . 1 . 1 30 30 GLN HB3 H 1 2.242 0.000 . . . . . . . 303 GLN HB3 . 51494 1 188 . 1 . 1 30 30 GLN CA C 13 55.310 0.000 . . . . . . . 303 GLN CA . 51494 1 189 . 1 . 1 30 30 GLN CB C 13 26.559 0.000 . . . . . . . 303 GLN CB . 51494 1 190 . 1 . 1 30 30 GLN N N 15 120.499 0.039 . . . . . . . 303 GLN N . 51494 1 191 . 1 . 1 31 31 GLY H H 1 8.538 0.003 . . . . . . . 304 GLY H . 51494 1 192 . 1 . 1 31 31 GLY HA2 H 1 4.027 0.000 . . . . . . . 304 GLY HA2 . 51494 1 193 . 1 . 1 31 31 GLY C C 13 174.236 0.000 . . . . . . . 304 GLY C . 51494 1 194 . 1 . 1 31 31 GLY CA C 13 45.111 0.000 . . . . . . . 304 GLY CA . 51494 1 195 . 1 . 1 31 31 GLY N N 15 109.830 0.004 . . . . . . . 304 GLY N . 51494 1 196 . 1 . 1 32 32 SER H H 1 8.262 0.012 . . . . . . . 305 SER H . 51494 1 197 . 1 . 1 32 32 SER HA H 1 4.554 0.000 . . . . . . . 305 SER HA . 51494 1 198 . 1 . 1 32 32 SER HB2 H 1 3.964 0.000 . . . . . . . 305 SER QB . 51494 1 199 . 1 . 1 32 32 SER HB3 H 1 3.964 0.000 . . . . . . . 305 SER QB . 51494 1 200 . 1 . 1 32 32 SER C C 13 174.546 0.000 . . . . . . . 305 SER C . 51494 1 201 . 1 . 1 32 32 SER CA C 13 58.217 0.000 . . . . . . . 305 SER CA . 51494 1 202 . 1 . 1 32 32 SER CB C 13 63.712 0.000 . . . . . . . 305 SER CB . 51494 1 203 . 1 . 1 32 32 SER N N 15 115.657 0.063 . . . . . . . 305 SER N . 51494 1 204 . 1 . 1 33 33 ASN H H 1 8.586 0.006 . . . . . . . 306 ASN H . 51494 1 205 . 1 . 1 33 33 ASN N N 15 120.594 0.023 . . . . . . . 306 ASN N . 51494 1 206 . 1 . 1 34 34 MHO HA H 1 4.663 0.000 . . . . . . . 307 MHO HA . 51494 1 207 . 1 . 1 34 34 MHO HB2 H 1 2.271 0.000 . . . . . . . 307 MHO HB2 . 51494 1 208 . 1 . 1 34 34 MHO C C 13 176.599 0.000 . . . . . . . 307 MHO C . 51494 1 209 . 1 . 1 34 34 MHO CA C 13 55.918 0.000 . . . . . . . 307 MHO CA . 51494 1 210 . 1 . 1 34 34 MHO CB C 13 31.917 0.000 . . . . . . . 307 MHO CB . 51494 1 211 . 1 . 1 35 35 GLY H H 1 8.497 0.012 . . . . . . . 308 GLY H . 51494 1 212 . 1 . 1 35 35 GLY HA2 H 1 4.075 0.000 . . . . . . . 308 GLY HA2 . 51494 1 213 . 1 . 1 35 35 GLY C C 13 174.760 0.000 . . . . . . . 308 GLY C . 51494 1 214 . 1 . 1 35 35 GLY CA C 13 45.083 0.000 . . . . . . . 308 GLY CA . 51494 1 215 . 1 . 1 35 35 GLY N N 15 109.604 0.096 . . . . . . . 308 GLY N . 51494 1 216 . 1 . 1 36 36 GLY H H 1 8.356 0.013 . . . . . . . 309 GLY H . 51494 1 217 . 1 . 1 36 36 GLY HA2 H 1 4.081 0.000 . . . . . . . 309 GLY HA2 . 51494 1 218 . 1 . 1 36 36 GLY C C 13 174.837 0.000 . . . . . . . 309 GLY C . 51494 1 219 . 1 . 1 36 36 GLY CA C 13 45.162 0.000 . . . . . . . 309 GLY CA . 51494 1 220 . 1 . 1 36 36 GLY N N 15 108.706 0.000 . . . . . . . 309 GLY N . 51494 1 221 . 1 . 1 37 37 GLY H H 1 8.377 0.002 . . . . . . . 310 GLY H . 51494 1 222 . 1 . 1 37 37 GLY HA2 H 1 4.064 0.000 . . . . . . . 310 GLY HA2 . 51494 1 223 . 1 . 1 37 37 GLY C C 13 174.257 0.000 . . . . . . . 310 GLY C . 51494 1 224 . 1 . 1 37 37 GLY CA C 13 45.091 0.000 . . . . . . . 310 GLY CA . 51494 1 225 . 1 . 1 37 37 GLY N N 15 108.865 0.038 . . . . . . . 310 GLY N . 51494 1 226 . 1 . 1 38 38 MHO H H 1 8.403 0.074 . . . . . . . 311 MHO H . 51494 1 227 . 1 . 1 38 38 MHO HA H 1 4.541 0.000 . . . . . . . 311 MHO HA . 51494 1 228 . 1 . 1 38 38 MHO HB2 H 1 2.216 0.000 . . . . . . . 311 MHO HB2 . 51494 1 229 . 1 . 1 38 38 MHO HB3 H 1 2.146 0.000 . . . . . . . 311 MHO HB3 . 51494 1 230 . 1 . 1 38 38 MHO C C 13 175.181 0.000 . . . . . . . 311 MHO C . 51494 1 231 . 1 . 1 38 38 MHO CA C 13 55.866 0.000 . . . . . . . 311 MHO CA . 51494 1 232 . 1 . 1 38 38 MHO CB C 13 26.755 0.000 . . . . . . . 311 MHO CB . 51494 1 233 . 1 . 1 38 38 MHO N N 15 118.855 0.390 . . . . . . . 311 MHO N . 51494 1 234 . 1 . 1 39 39 ASN H H 1 8.510 0.011 . . . . . . . 312 ASN H . 51494 1 235 . 1 . 1 39 39 ASN HA H 1 4.741 0.000 . . . . . . . 312 ASN HA . 51494 1 236 . 1 . 1 39 39 ASN HB2 H 1 2.809 0.000 . . . . . . . 312 ASN QB . 51494 1 237 . 1 . 1 39 39 ASN HB3 H 1 2.809 0.000 . . . . . . . 312 ASN QB . 51494 1 238 . 1 . 1 39 39 ASN C C 13 174.772 0.000 . . . . . . . 312 ASN C . 51494 1 239 . 1 . 1 39 39 ASN CA C 13 52.973 0.000 . . . . . . . 312 ASN CA . 51494 1 240 . 1 . 1 39 39 ASN CB C 13 38.489 0.000 . . . . . . . 312 ASN CB . 51494 1 241 . 1 . 1 39 39 ASN N N 15 119.652 0.000 . . . . . . . 312 ASN N . 51494 1 242 . 1 . 1 40 40 PHE H H 1 8.354 0.005 . . . . . . . 313 PHE H . 51494 1 243 . 1 . 1 40 40 PHE HA H 1 4.514 0.000 . . . . . . . 313 PHE HA . 51494 1 244 . 1 . 1 40 40 PHE HB3 H 1 3.085 0.000 . . . . . . . 313 PHE HB3 . 51494 1 245 . 1 . 1 40 40 PHE CA C 13 58.294 0.000 . . . . . . . 313 PHE CA . 51494 1 246 . 1 . 1 40 40 PHE CB C 13 39.113 0.000 . . . . . . . 313 PHE CB . 51494 1 247 . 1 . 1 40 40 PHE N N 15 121.127 0.110 . . . . . . . 313 PHE N . 51494 1 248 . 1 . 1 41 41 GLY H H 1 8.378 0.004 . . . . . . . 314 GLY H . 51494 1 249 . 1 . 1 41 41 GLY HA2 H 1 4.007 0.000 . . . . . . . 314 GLY HA2 . 51494 1 250 . 1 . 1 41 41 GLY C C 13 173.990 0.000 . . . . . . . 314 GLY C . 51494 1 251 . 1 . 1 41 41 GLY CA C 13 45.147 0.000 . . . . . . . 314 GLY CA . 51494 1 252 . 1 . 1 41 41 GLY N N 15 110.292 0.095 . . . . . . . 314 GLY N . 51494 1 253 . 1 . 1 42 42 ALA H H 1 8.114 0.000 . . . . . . . 315 ALA H . 51494 1 254 . 1 . 1 42 42 ALA HA H 1 4.348 0.000 . . . . . . . 315 ALA HA . 51494 1 255 . 1 . 1 42 42 ALA HB1 H 1 1.366 0.000 . . . . . . . 315 ALA HB# . 51494 1 256 . 1 . 1 42 42 ALA HB2 H 1 1.366 0.000 . . . . . . . 315 ALA HB# . 51494 1 257 . 1 . 1 42 42 ALA HB3 H 1 1.366 0.000 . . . . . . . 315 ALA HB# . 51494 1 258 . 1 . 1 42 42 ALA CA C 13 52.347 0.000 . . . . . . . 315 ALA CA . 51494 1 259 . 1 . 1 42 42 ALA CB C 13 18.878 0.000 . . . . . . . 315 ALA CB . 51494 1 260 . 1 . 1 42 42 ALA N N 15 123.612 0.061 . . . . . . . 315 ALA N . 51494 1 261 . 1 . 1 43 43 PHE H H 1 8.177 0.003 . . . . . . . 316 PHE H . 51494 1 262 . 1 . 1 43 43 PHE HA H 1 4.747 0.000 . . . . . . . 316 PHE HA . 51494 1 263 . 1 . 1 43 43 PHE HB2 H 1 3.281 0.000 . . . . . . . 316 PHE HB2 . 51494 1 264 . 1 . 1 43 43 PHE CA C 13 57.263 0.000 . . . . . . . 316 PHE CA . 51494 1 265 . 1 . 1 43 43 PHE CB C 13 39.335 0.000 . . . . . . . 316 PHE CB . 51494 1 266 . 1 . 1 43 43 PHE N N 15 118.688 0.000 . . . . . . . 316 PHE N . 51494 1 267 . 1 . 1 44 44 SER H H 1 8.136 0.003 . . . . . . . 317 SER H . 51494 1 268 . 1 . 1 44 44 SER HB2 H 1 3.874 0.000 . . . . . . . 317 SER QB . 51494 1 269 . 1 . 1 44 44 SER HB3 H 1 3.874 0.000 . . . . . . . 317 SER QB . 51494 1 270 . 1 . 1 44 44 SER CA C 13 57.793 0.000 . . . . . . . 317 SER CA . 51494 1 271 . 1 . 1 44 44 SER CB C 13 63.769 0.000 . . . . . . . 317 SER CB . 51494 1 272 . 1 . 1 44 44 SER N N 15 117.198 0.019 . . . . . . . 317 SER N . 51494 1 273 . 1 . 1 45 45 ILE H H 1 8.183 0.004 . . . . . . . 318 ILE H . 51494 1 274 . 1 . 1 45 45 ILE HA H 1 4.231 0.000 . . . . . . . 318 ILE HA . 51494 1 275 . 1 . 1 45 45 ILE HB H 1 1.905 0.000 . . . . . . . 318 ILE HB . 51494 1 276 . 1 . 1 45 45 ILE C C 13 175.693 0.000 . . . . . . . 318 ILE C . 51494 1 277 . 1 . 1 45 45 ILE CA C 13 60.495 0.000 . . . . . . . 318 ILE CA . 51494 1 278 . 1 . 1 45 45 ILE CB C 13 38.346 0.000 . . . . . . . 318 ILE CB . 51494 1 279 . 1 . 1 45 45 ILE N N 15 122.017 0.043 . . . . . . . 318 ILE N . 51494 1 280 . 1 . 1 46 46 ASN H H 1 8.612 0.004 . . . . . . . 319 ASN H . 51494 1 281 . 1 . 1 46 46 ASN N N 15 124.533 0.000 . . . . . . . 319 ASN N . 51494 1 282 . 1 . 1 47 47 PRO HA H 1 4.404 0.000 . . . . . . . 320 PRO HA . 51494 1 283 . 1 . 1 47 47 PRO HB2 H 1 2.415 0.000 . . . . . . . 320 PRO HB2 . 51494 1 284 . 1 . 1 47 47 PRO HB3 H 1 2.081 0.000 . . . . . . . 320 PRO HB3 . 51494 1 285 . 1 . 1 47 47 PRO CA C 13 63.763 0.000 . . . . . . . 320 PRO CA . 51494 1 286 . 1 . 1 47 47 PRO CB C 13 32.062 0.000 . . . . . . . 320 PRO CB . 51494 1 287 . 1 . 1 48 48 ALA H H 1 8.284 0.003 . . . . . . . 321 ALA H . 51494 1 288 . 1 . 1 48 48 ALA HA H 1 4.365 0.000 . . . . . . . 321 ALA HA . 51494 1 289 . 1 . 1 48 48 ALA HB1 H 1 1.502 0.000 . . . . . . . 321 ALA HB# . 51494 1 290 . 1 . 1 48 48 ALA HB2 H 1 1.502 0.000 . . . . . . . 321 ALA HB# . 51494 1 291 . 1 . 1 48 48 ALA HB3 H 1 1.502 0.000 . . . . . . . 321 ALA HB# . 51494 1 292 . 1 . 1 48 48 ALA C C 13 175.375 0.000 . . . . . . . 321 ALA C . 51494 1 293 . 1 . 1 48 48 ALA CA C 13 52.818 0.000 . . . . . . . 321 ALA CA . 51494 1 294 . 1 . 1 48 48 ALA CB C 13 18.581 0.000 . . . . . . . 321 ALA CB . 51494 1 295 . 1 . 1 48 48 ALA N N 15 122.460 0.000 . . . . . . . 321 ALA N . 51494 1 296 . 1 . 1 49 49 MHO H H 1 8.354 0.012 . . . . . . . 322 MHO H . 51494 1 297 . 1 . 1 49 49 MHO HA H 1 4.495 0.000 . . . . . . . 322 MHO HA . 51494 1 298 . 1 . 1 49 49 MHO HB2 H 1 2.355 0.000 . . . . . . . 322 MHO HB2 . 51494 1 299 . 1 . 1 49 49 MHO CA C 13 55.716 0.000 . . . . . . . 322 MHO CA . 51494 1 300 . 1 . 1 49 49 MHO CB C 13 26.742 0.000 . . . . . . . 322 MHO CB . 51494 1 301 . 1 . 1 49 49 MHO N N 15 118.391 0.067 . . . . . . . 322 MHO N . 51494 1 302 . 1 . 1 50 50 MHO H H 1 8.552 0.006 . . . . . . . 323 MHO H . 51494 1 303 . 1 . 1 50 50 MHO HA H 1 4.501 0.000 . . . . . . . 323 MHO HA . 51494 1 304 . 1 . 1 50 50 MHO HB2 H 1 2.352 0.000 . . . . . . . 323 MHO HB2 . 51494 1 305 . 1 . 1 50 50 MHO CA C 13 55.797 0.000 . . . . . . . 323 MHO CA . 51494 1 306 . 1 . 1 50 50 MHO CB C 13 26.583 0.000 . . . . . . . 323 MHO CB . 51494 1 307 . 1 . 1 50 50 MHO N N 15 120.926 0.000 . . . . . . . 323 MHO N . 51494 1 308 . 1 . 1 51 51 ALA H H 1 8.480 0.004 . . . . . . . 324 ALA H . 51494 1 309 . 1 . 1 51 51 ALA HA H 1 4.382 0.000 . . . . . . . 324 ALA HA . 51494 1 310 . 1 . 1 51 51 ALA HB1 H 1 1.516 0.000 . . . . . . . 324 ALA HB# . 51494 1 311 . 1 . 1 51 51 ALA HB2 H 1 1.516 0.000 . . . . . . . 324 ALA HB# . 51494 1 312 . 1 . 1 51 51 ALA HB3 H 1 1.516 0.000 . . . . . . . 324 ALA HB# . 51494 1 313 . 1 . 1 51 51 ALA CA C 13 52.920 0.000 . . . . . . . 324 ALA CA . 51494 1 314 . 1 . 1 51 51 ALA CB C 13 18.662 0.000 . . . . . . . 324 ALA CB . 51494 1 315 . 1 . 1 51 51 ALA N N 15 124.961 0.012 . . . . . . . 324 ALA N . 51494 1 316 . 1 . 1 52 52 ALA H H 1 8.292 0.003 . . . . . . . 325 ALA H . 51494 1 317 . 1 . 1 52 52 ALA HA H 1 4.345 0.000 . . . . . . . 325 ALA HA . 51494 1 318 . 1 . 1 52 52 ALA HB1 H 1 1.498 0.000 . . . . . . . 325 ALA HB# . 51494 1 319 . 1 . 1 52 52 ALA HB2 H 1 1.498 0.000 . . . . . . . 325 ALA HB# . 51494 1 320 . 1 . 1 52 52 ALA HB3 H 1 1.498 0.000 . . . . . . . 325 ALA HB# . 51494 1 321 . 1 . 1 52 52 ALA C C 13 177.484 0.000 . . . . . . . 325 ALA C . 51494 1 322 . 1 . 1 52 52 ALA CA C 13 52.796 0.000 . . . . . . . 325 ALA CA . 51494 1 323 . 1 . 1 52 52 ALA CB C 13 18.637 0.000 . . . . . . . 325 ALA CB . 51494 1 324 . 1 . 1 52 52 ALA N N 15 123.028 0.056 . . . . . . . 325 ALA N . 51494 1 325 . 1 . 1 53 53 ALA H H 1 8.242 0.005 . . . . . . . 326 ALA H . 51494 1 326 . 1 . 1 53 53 ALA HA H 1 4.348 0.000 . . . . . . . 326 ALA HA . 51494 1 327 . 1 . 1 53 53 ALA HB1 H 1 1.522 0.000 . . . . . . . 326 ALA HB# . 51494 1 328 . 1 . 1 53 53 ALA HB2 H 1 1.522 0.000 . . . . . . . 326 ALA HB# . 51494 1 329 . 1 . 1 53 53 ALA HB3 H 1 1.522 0.000 . . . . . . . 326 ALA HB# . 51494 1 330 . 1 . 1 53 53 ALA C C 13 174.262 0.000 . . . . . . . 326 ALA C . 51494 1 331 . 1 . 1 53 53 ALA CA C 13 53.100 0.000 . . . . . . . 326 ALA CA . 51494 1 332 . 1 . 1 53 53 ALA CB C 13 18.596 0.000 . . . . . . . 326 ALA CB . 51494 1 333 . 1 . 1 53 53 ALA N N 15 122.886 0.000 . . . . . . . 326 ALA N . 51494 1 334 . 1 . 1 54 54 GLN H H 1 8.251 0.008 . . . . . . . 327 GLN H . 51494 1 335 . 1 . 1 54 54 GLN HA H 1 4.307 0.000 . . . . . . . 327 GLN HA . 51494 1 336 . 1 . 1 54 54 GLN HB2 H 1 2.188 0.000 . . . . . . . 327 GLN HB2 . 51494 1 337 . 1 . 1 54 54 GLN C C 13 176.398 0.000 . . . . . . . 327 GLN C . 51494 1 338 . 1 . 1 54 54 GLN CA C 13 56.357 0.000 . . . . . . . 327 GLN CA . 51494 1 339 . 1 . 1 54 54 GLN CB C 13 28.946 0.000 . . . . . . . 327 GLN CB . 51494 1 340 . 1 . 1 54 54 GLN N N 15 119.017 0.014 . . . . . . . 327 GLN N . 51494 1 341 . 1 . 1 55 55 ALA H H 1 8.246 0.014 . . . . . . . 328 ALA H . 51494 1 342 . 1 . 1 55 55 ALA HA H 1 4.339 0.000 . . . . . . . 328 ALA HA . 51494 1 343 . 1 . 1 55 55 ALA HB1 H 1 1.516 0.000 . . . . . . . 328 ALA HB# . 51494 1 344 . 1 . 1 55 55 ALA HB2 H 1 1.516 0.000 . . . . . . . 328 ALA HB# . 51494 1 345 . 1 . 1 55 55 ALA HB3 H 1 1.516 0.000 . . . . . . . 328 ALA HB# . 51494 1 346 . 1 . 1 55 55 ALA CA C 13 53.160 0.000 . . . . . . . 328 ALA CA . 51494 1 347 . 1 . 1 55 55 ALA CB C 13 18.647 0.000 . . . . . . . 328 ALA CB . 51494 1 348 . 1 . 1 55 55 ALA N N 15 124.373 0.045 . . . . . . . 328 ALA N . 51494 1 349 . 1 . 1 56 56 ALA H H 1 8.127 0.003 . . . . . . . 329 ALA H . 51494 1 350 . 1 . 1 56 56 ALA HA H 1 4.344 0.000 . . . . . . . 329 ALA HA . 51494 1 351 . 1 . 1 56 56 ALA HB1 H 1 1.507 0.000 . . . . . . . 329 ALA HB# . 51494 1 352 . 1 . 1 56 56 ALA HB2 H 1 1.507 0.000 . . . . . . . 329 ALA HB# . 51494 1 353 . 1 . 1 56 56 ALA HB3 H 1 1.507 0.000 . . . . . . . 329 ALA HB# . 51494 1 354 . 1 . 1 56 56 ALA CA C 13 52.819 0.000 . . . . . . . 329 ALA CA . 51494 1 355 . 1 . 1 56 56 ALA CB C 13 18.569 0.000 . . . . . . . 329 ALA CB . 51494 1 356 . 1 . 1 56 56 ALA N N 15 122.048 0.018 . . . . . . . 329 ALA N . 51494 1 357 . 1 . 1 57 57 LEU H H 1 8.023 0.004 . . . . . . . 330 LEU H . 51494 1 358 . 1 . 1 57 57 LEU HA H 1 4.336 0.000 . . . . . . . 330 LEU HA . 51494 1 359 . 1 . 1 57 57 LEU HB2 H 1 1.749 0.000 . . . . . . . 330 LEU HB2 . 51494 1 360 . 1 . 1 57 57 LEU C C 13 174.013 0.000 . . . . . . . 330 LEU C . 51494 1 361 . 1 . 1 57 57 LEU CA C 13 55.510 0.000 . . . . . . . 330 LEU CA . 51494 1 362 . 1 . 1 57 57 LEU CB C 13 41.922 0.000 . . . . . . . 330 LEU CB . 51494 1 363 . 1 . 1 57 57 LEU N N 15 120.566 0.015 . . . . . . . 330 LEU N . 51494 1 364 . 1 . 1 58 58 GLN H H 1 8.214 0.006 . . . . . . . 331 GLN H . 51494 1 365 . 1 . 1 58 58 GLN HA H 1 4.440 0.000 . . . . . . . 331 GLN HA . 51494 1 366 . 1 . 1 58 58 GLN HB2 H 1 2.169 0.000 . . . . . . . 331 GLN HB2 . 51494 1 367 . 1 . 1 58 58 GLN HB3 H 1 1.913 0.000 . . . . . . . 331 GLN HB3 . 51494 1 368 . 1 . 1 58 58 GLN C C 13 176.550 0.000 . . . . . . . 331 GLN C . 51494 1 369 . 1 . 1 58 58 GLN CA C 13 56.162 0.000 . . . . . . . 331 GLN CA . 51494 1 370 . 1 . 1 58 58 GLN CB C 13 28.769 0.000 . . . . . . . 331 GLN CB . 51494 1 371 . 1 . 1 58 58 GLN N N 15 120.054 0.000 . . . . . . . 331 GLN N . 51494 1 372 . 1 . 1 59 59 SER H H 1 8.280 0.002 . . . . . . . 332 SER H . 51494 1 373 . 1 . 1 59 59 SER HA H 1 4.498 0.000 . . . . . . . 332 SER HA . 51494 1 374 . 1 . 1 59 59 SER HB2 H 1 3.942 0.000 . . . . . . . 332 SER QB . 51494 1 375 . 1 . 1 59 59 SER HB3 H 1 3.942 0.000 . . . . . . . 332 SER QB . 51494 1 376 . 1 . 1 59 59 SER CA C 13 58.568 0.000 . . . . . . . 332 SER CA . 51494 1 377 . 1 . 1 59 59 SER CB C 13 63.463 0.000 . . . . . . . 332 SER CB . 51494 1 378 . 1 . 1 59 59 SER N N 15 116.341 0.000 . . . . . . . 332 SER N . 51494 1 379 . 1 . 1 60 60 SER H H 1 8.241 0.004 . . . . . . . 333 SER H . 51494 1 380 . 1 . 1 60 60 SER HA H 1 4.526 0.000 . . . . . . . 333 SER HA . 51494 1 381 . 1 . 1 60 60 SER HB2 H 1 3.944 0.000 . . . . . . . 333 SER QB . 51494 1 382 . 1 . 1 60 60 SER HB3 H 1 3.944 0.000 . . . . . . . 333 SER QB . 51494 1 383 . 1 . 1 60 60 SER C C 13 174.615 0.000 . . . . . . . 333 SER C . 51494 1 384 . 1 . 1 60 60 SER CA C 13 58.601 0.000 . . . . . . . 333 SER CA . 51494 1 385 . 1 . 1 60 60 SER CB C 13 63.433 0.000 . . . . . . . 333 SER CB . 51494 1 386 . 1 . 1 60 60 SER N N 15 117.300 0.044 . . . . . . . 333 SER N . 51494 1 387 . 1 . 1 61 61 TRP H H 1 8.132 0.006 . . . . . . . 334 TRP H . 51494 1 388 . 1 . 1 61 61 TRP HA H 1 4.750 0.000 . . . . . . . 334 TRP HA . 51494 1 389 . 1 . 1 61 61 TRP HB2 H 1 3.399 0.000 . . . . . . . 334 TRP HB2 . 51494 1 390 . 1 . 1 61 61 TRP C C 13 177.493 0.000 . . . . . . . 334 TRP C . 51494 1 391 . 1 . 1 61 61 TRP CA C 13 57.507 0.000 . . . . . . . 334 TRP CA . 51494 1 392 . 1 . 1 61 61 TRP CB C 13 29.387 0.000 . . . . . . . 334 TRP CB . 51494 1 393 . 1 . 1 61 61 TRP N N 15 122.698 0.044 . . . . . . . 334 TRP N . 51494 1 394 . 1 . 1 62 62 GLY H H 1 8.275 0.009 . . . . . . . 335 GLY H . 51494 1 395 . 1 . 1 62 62 GLY HA2 H 1 3.953 0.000 . . . . . . . 335 GLY HA2 . 51494 1 396 . 1 . 1 62 62 GLY C C 13 174.020 0.000 . . . . . . . 335 GLY C . 51494 1 397 . 1 . 1 62 62 GLY CA C 13 45.287 0.000 . . . . . . . 335 GLY CA . 51494 1 398 . 1 . 1 62 62 GLY N N 15 109.687 0.067 . . . . . . . 335 GLY N . 51494 1 399 . 1 . 1 63 63 MHO H H 1 8.281 0.008 . . . . . . . 336 MHO H . 51494 1 400 . 1 . 1 63 63 MHO HA H 1 4.585 0.000 . . . . . . . 336 MHO HA . 51494 1 401 . 1 . 1 63 63 MHO HB2 H 1 2.392 0.000 . . . . . . . 336 MHO HB2 . 51494 1 402 . 1 . 1 63 63 MHO HB3 H 1 2.253 0.000 . . . . . . . 336 MHO HB3 . 51494 1 403 . 1 . 1 63 63 MHO CA C 13 55.280 0.000 . . . . . . . 336 MHO CA . 51494 1 404 . 1 . 1 63 63 MHO CB C 13 26.547 0.000 . . . . . . . 336 MHO CB . 51494 1 405 . 1 . 1 63 63 MHO N N 15 118.599 0.000 . . . . . . . 336 MHO N . 51494 1 406 . 1 . 1 64 64 MHO H H 1 8.636 0.005 . . . . . . . 337 MHO H . 51494 1 407 . 1 . 1 64 64 MHO HA H 1 4.415 0.000 . . . . . . . 337 MHO HA . 51494 1 408 . 1 . 1 64 64 MHO HB2 H 1 2.270 0.000 . . . . . . . 337 MHO HB2 . 51494 1 409 . 1 . 1 64 64 MHO HB3 H 1 2.088 0.000 . . . . . . . 337 MHO HB3 . 51494 1 410 . 1 . 1 64 64 MHO C C 13 175.868 0.000 . . . . . . . 337 MHO C . 51494 1 411 . 1 . 1 64 64 MHO CA C 13 55.300 0.000 . . . . . . . 337 MHO CA . 51494 1 412 . 1 . 1 64 64 MHO CB C 13 26.540 0.000 . . . . . . . 337 MHO CB . 51494 1 413 . 1 . 1 64 64 MHO N N 15 119.905 0.000 . . . . . . . 337 MHO N . 51494 1 414 . 1 . 1 65 65 GLY H H 1 8.513 0.016 . . . . . . . 338 GLY H . 51494 1 415 . 1 . 1 65 65 GLY HA2 H 1 4.044 0.000 . . . . . . . 338 GLY HA2 . 51494 1 416 . 1 . 1 65 65 GLY CA C 13 45.140 0.000 . . . . . . . 338 GLY CA . 51494 1 417 . 1 . 1 65 65 GLY N N 15 109.772 0.026 . . . . . . . 338 GLY N . 51494 1 418 . 1 . 1 66 66 MHO H H 1 8.365 0.013 . . . . . . . 339 MHO H . 51494 1 419 . 1 . 1 66 66 MHO HA H 1 4.558 0.000 . . . . . . . 339 MHO HA . 51494 1 420 . 1 . 1 66 66 MHO HB2 H 1 2.336 0.000 . . . . . . . 339 MHO HB2 . 51494 1 421 . 1 . 1 66 66 MHO HB3 H 1 2.253 0.000 . . . . . . . 339 MHO HB3 . 51494 1 422 . 1 . 1 66 66 MHO C C 13 175.299 0.000 . . . . . . . 339 MHO C . 51494 1 423 . 1 . 1 66 66 MHO CA C 13 55.027 0.000 . . . . . . . 339 MHO CA . 51494 1 424 . 1 . 1 66 66 MHO CB C 13 26.747 0.000 . . . . . . . 339 MHO CB . 51494 1 425 . 1 . 1 66 66 MHO N N 15 118.962 0.000 . . . . . . . 339 MHO N . 51494 1 426 . 1 . 1 67 67 LEU H H 1 8.413 0.003 . . . . . . . 340 LEU H . 51494 1 427 . 1 . 1 67 67 LEU HA H 1 4.418 0.000 . . . . . . . 340 LEU HA . 51494 1 428 . 1 . 1 67 67 LEU HB2 H 1 1.711 0.000 . . . . . . . 340 LEU HB2 . 51494 1 429 . 1 . 1 67 67 LEU CA C 13 55.174 0.000 . . . . . . . 340 LEU CA . 51494 1 430 . 1 . 1 67 67 LEU CB C 13 42.147 0.000 . . . . . . . 340 LEU CB . 51494 1 431 . 1 . 1 67 67 LEU N N 15 123.552 0.010 . . . . . . . 340 LEU N . 51494 1 432 . 1 . 1 68 68 ALA H H 1 8.427 0.002 . . . . . . . 341 ALA H . 51494 1 433 . 1 . 1 68 68 ALA HA H 1 4.396 0.000 . . . . . . . 341 ALA HA . 51494 1 434 . 1 . 1 68 68 ALA HB1 H 1 1.501 0.000 . . . . . . . 341 ALA HB# . 51494 1 435 . 1 . 1 68 68 ALA HB2 H 1 1.501 0.000 . . . . . . . 341 ALA HB# . 51494 1 436 . 1 . 1 68 68 ALA HB3 H 1 1.501 0.000 . . . . . . . 341 ALA HB# . 51494 1 437 . 1 . 1 68 68 ALA C C 13 177.986 0.000 . . . . . . . 341 ALA C . 51494 1 438 . 1 . 1 68 68 ALA CA C 13 52.658 0.000 . . . . . . . 341 ALA CA . 51494 1 439 . 1 . 1 68 68 ALA CB C 13 18.809 0.000 . . . . . . . 341 ALA CB . 51494 1 440 . 1 . 1 68 68 ALA N N 15 124.923 0.039 . . . . . . . 341 ALA N . 51494 1 441 . 1 . 1 69 69 SER H H 1 8.260 0.005 . . . . . . . 342 SER H . 51494 1 442 . 1 . 1 69 69 SER HA H 1 4.486 0.000 . . . . . . . 342 SER HA . 51494 1 443 . 1 . 1 69 69 SER HB2 H 1 3.987 0.000 . . . . . . . 342 SER QB . 51494 1 444 . 1 . 1 69 69 SER HB3 H 1 3.987 0.000 . . . . . . . 342 SER QB . 51494 1 445 . 1 . 1 69 69 SER C C 13 174.969 0.000 . . . . . . . 342 SER C . 51494 1 446 . 1 . 1 69 69 SER CA C 13 58.298 0.000 . . . . . . . 342 SER CA . 51494 1 447 . 1 . 1 69 69 SER CB C 13 63.477 0.000 . . . . . . . 342 SER CB . 51494 1 448 . 1 . 1 69 69 SER N N 15 114.409 0.018 . . . . . . . 342 SER N . 51494 1 449 . 1 . 1 70 70 GLN H H 1 8.368 0.021 . . . . . . . 343 GLN H . 51494 1 450 . 1 . 1 70 70 GLN HA H 1 4.470 0.000 . . . . . . . 343 GLN HA . 51494 1 451 . 1 . 1 70 70 GLN HB2 H 1 2.264 0.000 . . . . . . . 343 GLN HB2 . 51494 1 452 . 1 . 1 70 70 GLN HB3 H 1 2.114 0.000 . . . . . . . 343 GLN HB3 . 51494 1 453 . 1 . 1 70 70 GLN CA C 13 55.933 0.000 . . . . . . . 343 GLN CA . 51494 1 454 . 1 . 1 70 70 GLN CB C 13 29.079 0.000 . . . . . . . 343 GLN CB . 51494 1 455 . 1 . 1 70 70 GLN N N 15 121.731 0.068 . . . . . . . 343 GLN N . 51494 1 456 . 1 . 1 71 71 GLN H H 1 8.385 0.002 . . . . . . . 344 GLN H . 51494 1 457 . 1 . 1 71 71 GLN HA H 1 4.415 0.000 . . . . . . . 344 GLN HA . 51494 1 458 . 1 . 1 71 71 GLN HB2 H 1 2.186 0.000 . . . . . . . 344 GLN HB2 . 51494 1 459 . 1 . 1 71 71 GLN HB3 H 1 2.103 0.000 . . . . . . . 344 GLN HB3 . 51494 1 460 . 1 . 1 71 71 GLN C C 13 175.235 0.000 . . . . . . . 344 GLN C . 51494 1 461 . 1 . 1 71 71 GLN CA C 13 55.911 0.000 . . . . . . . 344 GLN CA . 51494 1 462 . 1 . 1 71 71 GLN CB C 13 29.159 0.000 . . . . . . . 344 GLN CB . 51494 1 463 . 1 . 1 71 71 GLN N N 15 120.748 0.000 . . . . . . . 344 GLN N . 51494 1 464 . 1 . 1 72 72 ASN H H 1 8.533 0.007 . . . . . . . 345 ASN H . 51494 1 465 . 1 . 1 72 72 ASN HA H 1 4.792 0.000 . . . . . . . 345 ASN HA . 51494 1 466 . 1 . 1 72 72 ASN HB2 H 1 2.904 0.000 . . . . . . . 345 ASN HB2 . 51494 1 467 . 1 . 1 72 72 ASN C C 13 175.303 0.000 . . . . . . . 345 ASN C . 51494 1 468 . 1 . 1 72 72 ASN CA C 13 53.133 0.000 . . . . . . . 345 ASN CA . 51494 1 469 . 1 . 1 72 72 ASN CB C 13 38.484 0.000 . . . . . . . 345 ASN CB . 51494 1 470 . 1 . 1 72 72 ASN N N 15 119.522 0.074 . . . . . . . 345 ASN N . 51494 1 471 . 1 . 1 73 73 GLN H H 1 8.478 0.004 . . . . . . . 346 GLN H . 51494 1 472 . 1 . 1 73 73 GLN HA H 1 4.495 0.000 . . . . . . . 346 GLN HA . 51494 1 473 . 1 . 1 73 73 GLN HB2 H 1 2.271 0.000 . . . . . . . 346 GLN HB2 . 51494 1 474 . 1 . 1 73 73 GLN HB3 H 1 2.092 0.000 . . . . . . . 346 GLN HB3 . 51494 1 475 . 1 . 1 73 73 GLN C C 13 176.055 0.000 . . . . . . . 346 GLN C . 51494 1 476 . 1 . 1 73 73 GLN CA C 13 55.776 0.000 . . . . . . . 346 GLN CA . 51494 1 477 . 1 . 1 73 73 GLN CB C 13 29.205 0.000 . . . . . . . 346 GLN CB . 51494 1 478 . 1 . 1 73 73 GLN N N 15 120.863 0.049 . . . . . . . 346 GLN N . 51494 1 479 . 1 . 1 74 74 SER H H 1 8.443 0.002 . . . . . . . 347 SER H . 51494 1 480 . 1 . 1 74 74 SER HA H 1 4.594 0.000 . . . . . . . 347 SER HA . 51494 1 481 . 1 . 1 74 74 SER HB2 H 1 3.989 0.000 . . . . . . . 347 SER HB2 . 51494 1 482 . 1 . 1 74 74 SER C C 13 174.611 0.000 . . . . . . . 347 SER C . 51494 1 483 . 1 . 1 74 74 SER CA C 13 58.257 0.000 . . . . . . . 347 SER CA . 51494 1 484 . 1 . 1 74 74 SER CB C 13 63.758 0.000 . . . . . . . 347 SER CB . 51494 1 485 . 1 . 1 74 74 SER N N 15 116.869 0.017 . . . . . . . 347 SER N . 51494 1 486 . 1 . 1 75 75 GLY H H 1 8.292 0.003 . . . . . . . 348 GLY H . 51494 1 487 . 1 . 1 75 75 GLY N N 15 110.625 0.030 . . . . . . . 348 GLY N . 51494 1 488 . 1 . 1 76 76 PRO HA H 1 4.563 0.000 . . . . . . . 349 PRO HA . 51494 1 489 . 1 . 1 76 76 PRO HB2 H 1 2.389 0.000 . . . . . . . 349 PRO HB2 . 51494 1 490 . 1 . 1 76 76 PRO HB3 H 1 2.077 0.000 . . . . . . . 349 PRO HB3 . 51494 1 491 . 1 . 1 76 76 PRO C C 13 177.513 0.000 . . . . . . . 349 PRO C . 51494 1 492 . 1 . 1 76 76 PRO CA C 13 63.179 0.025 . . . . . . . 349 PRO CA . 51494 1 493 . 1 . 1 76 76 PRO CB C 13 32.000 0.000 . . . . . . . 349 PRO CB . 51494 1 494 . 1 . 1 77 77 SER H H 1 8.557 0.003 . . . . . . . 350 SER H . 51494 1 495 . 1 . 1 77 77 SER HA H 1 4.548 0.000 . . . . . . . 350 SER HA . 51494 1 496 . 1 . 1 77 77 SER HB2 H 1 3.975 0.000 . . . . . . . 350 SER QB . 51494 1 497 . 1 . 1 77 77 SER HB3 H 1 3.975 0.000 . . . . . . . 350 SER QB . 51494 1 498 . 1 . 1 77 77 SER C C 13 175.219 0.000 . . . . . . . 350 SER C . 51494 1 499 . 1 . 1 77 77 SER CA C 13 58.404 0.000 . . . . . . . 350 SER CA . 51494 1 500 . 1 . 1 77 77 SER CB C 13 63.693 0.000 . . . . . . . 350 SER CB . 51494 1 501 . 1 . 1 77 77 SER N N 15 116.080 0.026 . . . . . . . 350 SER N . 51494 1 502 . 1 . 1 78 78 GLY H H 1 8.413 0.002 . . . . . . . 351 GLY H . 51494 1 503 . 1 . 1 78 78 GLY HA2 H 1 4.058 0.000 . . . . . . . 351 GLY HA2 . 51494 1 504 . 1 . 1 78 78 GLY C C 13 173.996 0.000 . . . . . . . 351 GLY C . 51494 1 505 . 1 . 1 78 78 GLY CA C 13 45.124 0.000 . . . . . . . 351 GLY CA . 51494 1 506 . 1 . 1 78 78 GLY N N 15 110.512 0.045 . . . . . . . 351 GLY N . 51494 1 507 . 1 . 1 79 79 ASN H H 1 8.365 0.005 . . . . . . . 352 ASN H . 51494 1 508 . 1 . 1 79 79 ASN HA H 1 4.832 0.000 . . . . . . . 352 ASN HA . 51494 1 509 . 1 . 1 79 79 ASN HB2 H 1 2.926 0.000 . . . . . . . 352 ASN HB2 . 51494 1 510 . 1 . 1 79 79 ASN HB3 H 1 2.855 0.000 . . . . . . . 352 ASN HB3 . 51494 1 511 . 1 . 1 79 79 ASN C C 13 175.231 0.000 . . . . . . . 352 ASN C . 51494 1 512 . 1 . 1 79 79 ASN CA C 13 52.915 0.000 . . . . . . . 352 ASN CA . 51494 1 513 . 1 . 1 79 79 ASN CB C 13 38.551 0.000 . . . . . . . 352 ASN CB . 51494 1 514 . 1 . 1 79 79 ASN N N 15 118.594 0.061 . . . . . . . 352 ASN N . 51494 1 515 . 1 . 1 80 80 ASN H H 1 8.528 0.003 . . . . . . . 353 ASN H . 51494 1 516 . 1 . 1 80 80 ASN HA H 1 4.795 0.000 . . . . . . . 353 ASN HA . 51494 1 517 . 1 . 1 80 80 ASN HB2 H 1 2.960 0.000 . . . . . . . 353 ASN HB2 . 51494 1 518 . 1 . 1 80 80 ASN HB3 H 1 2.861 0.000 . . . . . . . 353 ASN HB3 . 51494 1 519 . 1 . 1 80 80 ASN C C 13 175.459 0.000 . . . . . . . 353 ASN C . 51494 1 520 . 1 . 1 80 80 ASN CA C 13 53.239 0.000 . . . . . . . 353 ASN CA . 51494 1 521 . 1 . 1 80 80 ASN CB C 13 38.374 0.000 . . . . . . . 353 ASN CB . 51494 1 522 . 1 . 1 80 80 ASN N N 15 119.173 0.041 . . . . . . . 353 ASN N . 51494 1 523 . 1 . 1 81 81 GLN H H 1 8.453 0.004 . . . . . . . 354 GLN H . 51494 1 524 . 1 . 1 81 81 GLN HA H 1 4.406 0.000 . . . . . . . 354 GLN HA . 51494 1 525 . 1 . 1 81 81 GLN HB2 H 1 2.239 0.000 . . . . . . . 354 GLN HB2 . 51494 1 526 . 1 . 1 81 81 GLN HB3 H 1 2.078 0.000 . . . . . . . 354 GLN HB3 . 51494 1 527 . 1 . 1 81 81 GLN C C 13 175.969 0.000 . . . . . . . 354 GLN C . 51494 1 528 . 1 . 1 81 81 GLN CA C 13 55.983 0.000 . . . . . . . 354 GLN CA . 51494 1 529 . 1 . 1 81 81 GLN CB C 13 29.000 0.000 . . . . . . . 354 GLN CB . 51494 1 530 . 1 . 1 81 81 GLN N N 15 120.141 0.052 . . . . . . . 354 GLN N . 51494 1 531 . 1 . 1 82 82 ASN H H 1 8.518 0.003 . . . . . . . 355 ASN H . 51494 1 532 . 1 . 1 82 82 ASN HA H 1 4.802 0.000 . . . . . . . 355 ASN HA . 51494 1 533 . 1 . 1 82 82 ASN HB2 H 1 2.962 0.000 . . . . . . . 355 ASN HB2 . 51494 1 534 . 1 . 1 82 82 ASN HB3 H 1 2.860 0.000 . . . . . . . 355 ASN HB3 . 51494 1 535 . 1 . 1 82 82 ASN C C 13 175.462 0.000 . . . . . . . 355 ASN C . 51494 1 536 . 1 . 1 82 82 ASN CA C 13 53.184 0.000 . . . . . . . 355 ASN CA . 51494 1 537 . 1 . 1 82 82 ASN CB C 13 38.362 0.000 . . . . . . . 355 ASN CB . 51494 1 538 . 1 . 1 82 82 ASN N N 15 119.157 0.050 . . . . . . . 355 ASN N . 51494 1 539 . 1 . 1 83 83 GLN H H 1 8.456 0.006 . . . . . . . 356 GLN H . 51494 1 540 . 1 . 1 83 83 GLN HA H 1 4.426 0.000 . . . . . . . 356 GLN HA . 51494 1 541 . 1 . 1 83 83 GLN HB2 H 1 2.268 0.000 . . . . . . . 356 GLN HB2 . 51494 1 542 . 1 . 1 83 83 GLN HB3 H 1 2.094 0.000 . . . . . . . 356 GLN HB3 . 51494 1 543 . 1 . 1 83 83 GLN C C 13 176.607 0.000 . . . . . . . 356 GLN C . 51494 1 544 . 1 . 1 83 83 GLN CA C 13 56.022 0.000 . . . . . . . 356 GLN CA . 51494 1 545 . 1 . 1 83 83 GLN CB C 13 29.022 0.000 . . . . . . . 356 GLN CB . 51494 1 546 . 1 . 1 83 83 GLN N N 15 120.123 0.056 . . . . . . . 356 GLN N . 51494 1 547 . 1 . 1 84 84 GLY H H 1 8.495 0.006 . . . . . . . 357 GLY H . 51494 1 548 . 1 . 1 84 84 GLY HA2 H 1 4.067 0.000 . . . . . . . 357 GLY HA2 . 51494 1 549 . 1 . 1 84 84 GLY C C 13 174.019 0.000 . . . . . . . 357 GLY C . 51494 1 550 . 1 . 1 84 84 GLY CA C 13 45.158 0.000 . . . . . . . 357 GLY CA . 51494 1 551 . 1 . 1 84 84 GLY N N 15 109.469 0.061 . . . . . . . 357 GLY N . 51494 1 552 . 1 . 1 85 85 ASN H H 1 8.379 0.014 . . . . . . . 358 ASN H . 51494 1 553 . 1 . 1 85 85 ASN C C 13 175.479 0.000 . . . . . . . 358 ASN C . 51494 1 554 . 1 . 1 85 85 ASN CA C 13 52.917 0.000 . . . . . . . 358 ASN CA . 51494 1 555 . 1 . 1 85 85 ASN CB C 13 38.431 0.000 . . . . . . . 358 ASN CB . 51494 1 556 . 1 . 1 85 85 ASN N N 15 118.596 0.068 . . . . . . . 358 ASN N . 51494 1 557 . 1 . 1 86 86 MHO H H 1 8.371 0.005 . . . . . . . 359 MHO H . 51494 1 558 . 1 . 1 86 86 MHO HA H 1 4.594 0.000 . . . . . . . 359 MHO HA . 51494 1 559 . 1 . 1 86 86 MHO HB H 1 2.203 0.000 . . . . . . . 359 MHO HB . 51494 1 560 . 1 . 1 86 86 MHO C C 13 176.215 0.000 . . . . . . . 359 MHO C . 51494 1 561 . 1 . 1 86 86 MHO CA C 13 55.157 0.000 . . . . . . . 359 MHO CA . 51494 1 562 . 1 . 1 86 86 MHO CB C 13 26.497 0.000 . . . . . . . 359 MHO CB . 51494 1 563 . 1 . 1 86 86 MHO N N 15 120.430 0.172 . . . . . . . 359 MHO N . 51494 1 564 . 1 . 1 87 87 GLN H H 1 8.361 0.024 . . . . . . . 360 GLN H . 51494 1 565 . 1 . 1 87 87 GLN HA H 1 4.413 0.000 . . . . . . . 360 GLN HA . 51494 1 566 . 1 . 1 87 87 GLN HB2 H 1 2.171 0.000 . . . . . . . 360 GLN HB2 . 51494 1 567 . 1 . 1 87 87 GLN HB3 H 1 2.105 0.000 . . . . . . . 360 GLN HB3 . 51494 1 568 . 1 . 1 87 87 GLN C C 13 175.744 0.000 . . . . . . . 360 GLN C . 51494 1 569 . 1 . 1 87 87 GLN CA C 13 55.768 0.025 . . . . . . . 360 GLN CA . 51494 1 570 . 1 . 1 87 87 GLN CB C 13 29.093 0.034 . . . . . . . 360 GLN CB . 51494 1 571 . 1 . 1 87 87 GLN N N 15 121.264 0.116 . . . . . . . 360 GLN N . 51494 1 572 . 1 . 1 88 88 ARG H H 1 8.451 0.002 . . . . . . . 361 ARG H . 51494 1 573 . 1 . 1 88 88 ARG HA H 1 4.443 0.000 . . . . . . . 361 ARG HA . 51494 1 574 . 1 . 1 88 88 ARG HB2 H 1 1.913 0.000 . . . . . . . 361 ARG HB2 . 51494 1 575 . 1 . 1 88 88 ARG HB3 H 1 1.837 0.000 . . . . . . . 361 ARG HB3 . 51494 1 576 . 1 . 1 88 88 ARG C C 13 176.067 0.000 . . . . . . . 361 ARG C . 51494 1 577 . 1 . 1 88 88 ARG CA C 13 55.816 0.000 . . . . . . . 361 ARG CA . 51494 1 578 . 1 . 1 88 88 ARG CB C 13 30.835 0.000 . . . . . . . 361 ARG CB . 51494 1 579 . 1 . 1 88 88 ARG N N 15 122.763 0.100 . . . . . . . 361 ARG N . 51494 1 580 . 1 . 1 89 89 GLU H H 1 8.540 0.008 . . . . . . . 362 GLU H . 51494 1 581 . 1 . 1 89 89 GLU N N 15 123.490 0.017 . . . . . . . 362 GLU N . 51494 1 582 . 1 . 1 90 90 PRO HA H 1 4.481 0.000 . . . . . . . 363 PRO HA . 51494 1 583 . 1 . 1 90 90 PRO HB2 H 1 2.376 0.000 . . . . . . . 363 PRO HB2 . 51494 1 584 . 1 . 1 90 90 PRO HB3 H 1 2.003 0.000 . . . . . . . 363 PRO HB3 . 51494 1 585 . 1 . 1 90 90 PRO C C 13 176.836 0.000 . . . . . . . 363 PRO C . 51494 1 586 . 1 . 1 90 90 PRO CA C 13 63.190 0.000 . . . . . . . 363 PRO CA . 51494 1 587 . 1 . 1 90 90 PRO CB C 13 31.921 0.000 . . . . . . . 363 PRO CB . 51494 1 588 . 1 . 1 91 91 ASN H H 1 8.586 0.003 . . . . . . . 364 ASN H . 51494 1 589 . 1 . 1 91 91 ASN HA H 1 4.716 0.000 . . . . . . . 364 ASN HA . 51494 1 590 . 1 . 1 91 91 ASN HB2 H 1 2.892 0.000 . . . . . . . 364 ASN QB . 51494 1 591 . 1 . 1 91 91 ASN HB3 H 1 2.892 0.000 . . . . . . . 364 ASN QB . 51494 1 592 . 1 . 1 91 91 ASN C C 13 175.329 0.000 . . . . . . . 364 ASN C . 51494 1 593 . 1 . 1 91 91 ASN CA C 13 53.118 0.000 . . . . . . . 364 ASN CA . 51494 1 594 . 1 . 1 91 91 ASN CB C 13 38.378 0.000 . . . . . . . 364 ASN CB . 51494 1 595 . 1 . 1 91 91 ASN N N 15 118.074 0.028 . . . . . . . 364 ASN N . 51494 1 596 . 1 . 1 92 92 GLN H H 1 8.312 0.004 . . . . . . . 365 GLN H . 51494 1 597 . 1 . 1 92 92 GLN HA H 1 4.370 0.000 . . . . . . . 365 GLN HA . 51494 1 598 . 1 . 1 92 92 GLN HB2 H 1 2.151 0.000 . . . . . . . 365 GLN HB2 . 51494 1 599 . 1 . 1 92 92 GLN HB3 H 1 2.021 0.000 . . . . . . . 365 GLN HB3 . 51494 1 600 . 1 . 1 92 92 GLN C C 13 175.641 0.000 . . . . . . . 365 GLN C . 51494 1 601 . 1 . 1 92 92 GLN CA C 13 55.697 0.000 . . . . . . . 365 GLN CA . 51494 1 602 . 1 . 1 92 92 GLN CB C 13 29.265 0.000 . . . . . . . 365 GLN CB . 51494 1 603 . 1 . 1 92 92 GLN N N 15 120.849 0.033 . . . . . . . 365 GLN N . 51494 1 604 . 1 . 1 93 93 ALA H H 1 8.327 0.002 . . . . . . . 366 ALA H . 51494 1 605 . 1 . 1 93 93 ALA HA H 1 4.344 0.000 . . . . . . . 366 ALA HA . 51494 1 606 . 1 . 1 93 93 ALA HB1 H 1 1.383 0.000 . . . . . . . 366 ALA HB# . 51494 1 607 . 1 . 1 93 93 ALA HB2 H 1 1.383 0.000 . . . . . . . 366 ALA HB# . 51494 1 608 . 1 . 1 93 93 ALA HB3 H 1 1.383 0.000 . . . . . . . 366 ALA HB# . 51494 1 609 . 1 . 1 93 93 ALA C C 13 177.550 0.000 . . . . . . . 366 ALA C . 51494 1 610 . 1 . 1 93 93 ALA CA C 13 52.256 0.000 . . . . . . . 366 ALA CA . 51494 1 611 . 1 . 1 93 93 ALA CB C 13 18.885 0.000 . . . . . . . 366 ALA CB . 51494 1 612 . 1 . 1 93 93 ALA N N 15 124.986 0.021 . . . . . . . 366 ALA N . 51494 1 613 . 1 . 1 94 94 PHE H H 1 8.260 0.004 . . . . . . . 367 PHE H . 51494 1 614 . 1 . 1 94 94 PHE HA H 1 4.721 0.000 . . . . . . . 367 PHE HA . 51494 1 615 . 1 . 1 94 94 PHE HB2 H 1 3.312 0.000 . . . . . . . 367 PHE HB2 . 51494 1 616 . 1 . 1 94 94 PHE HB3 H 1 3.135 0.000 . . . . . . . 367 PHE HB3 . 51494 1 617 . 1 . 1 94 94 PHE C C 13 176.502 0.000 . . . . . . . 367 PHE C . 51494 1 618 . 1 . 1 94 94 PHE CA C 13 57.405 0.000 . . . . . . . 367 PHE CA . 51494 1 619 . 1 . 1 94 94 PHE CB C 13 39.230 0.000 . . . . . . . 367 PHE CB . 51494 1 620 . 1 . 1 94 94 PHE N N 15 119.611 0.016 . . . . . . . 367 PHE N . 51494 1 621 . 1 . 1 95 95 GLY H H 1 8.349 0.004 . . . . . . . 368 GLY H . 51494 1 622 . 1 . 1 95 95 GLY HA2 H 1 4.053 0.000 . . . . . . . 368 GLY HA2 . 51494 1 623 . 1 . 1 95 95 GLY C C 13 174.264 0.000 . . . . . . . 368 GLY C . 51494 1 624 . 1 . 1 95 95 GLY CA C 13 45.079 0.000 . . . . . . . 368 GLY CA . 51494 1 625 . 1 . 1 95 95 GLY N N 15 110.932 0.024 . . . . . . . 368 GLY N . 51494 1 626 . 1 . 1 96 96 SER H H 1 8.300 0.004 . . . . . . . 369 SER H . 51494 1 627 . 1 . 1 96 96 SER HA H 1 4.541 0.000 . . . . . . . 369 SER HA . 51494 1 628 . 1 . 1 96 96 SER HB2 H 1 3.989 0.000 . . . . . . . 369 SER QB . 51494 1 629 . 1 . 1 96 96 SER HB3 H 1 3.989 0.000 . . . . . . . 369 SER QB . 51494 1 630 . 1 . 1 96 96 SER C C 13 175.202 0.000 . . . . . . . 369 SER C . 51494 1 631 . 1 . 1 96 96 SER CA C 13 58.410 0.000 . . . . . . . 369 SER CA . 51494 1 632 . 1 . 1 96 96 SER CB C 13 63.706 0.000 . . . . . . . 369 SER CB . 51494 1 633 . 1 . 1 96 96 SER N N 15 115.625 0.049 . . . . . . . 369 SER N . 51494 1 634 . 1 . 1 97 97 GLY H H 1 8.552 0.003 . . . . . . . 370 GLY H . 51494 1 635 . 1 . 1 97 97 GLY HA2 H 1 4.033 0.000 . . . . . . . 370 GLY HA2 . 51494 1 636 . 1 . 1 97 97 GLY C C 13 174.037 0.000 . . . . . . . 370 GLY C . 51494 1 637 . 1 . 1 97 97 GLY CA C 13 45.137 0.000 . . . . . . . 370 GLY CA . 51494 1 638 . 1 . 1 97 97 GLY N N 15 110.781 0.030 . . . . . . . 370 GLY N . 51494 1 639 . 1 . 1 98 98 ASN H H 1 8.354 0.005 . . . . . . . 371 ASN H . 51494 1 640 . 1 . 1 98 98 ASN HA H 1 4.807 0.000 . . . . . . . 371 ASN HA . 51494 1 641 . 1 . 1 98 98 ASN HB2 H 1 2.889 0.000 . . . . . . . 371 ASN QB . 51494 1 642 . 1 . 1 98 98 ASN HB3 H 1 2.889 0.000 . . . . . . . 371 ASN QB . 51494 1 643 . 1 . 1 98 98 ASN C C 13 175.154 0.000 . . . . . . . 371 ASN C . 51494 1 644 . 1 . 1 98 98 ASN CA C 13 52.969 0.000 . . . . . . . 371 ASN CA . 51494 1 645 . 1 . 1 98 98 ASN CB C 13 38.582 0.000 . . . . . . . 371 ASN CB . 51494 1 646 . 1 . 1 98 98 ASN N N 15 118.592 0.071 . . . . . . . 371 ASN N . 51494 1 647 . 1 . 1 99 99 ASN H H 1 8.495 0.003 . . . . . . . 372 ASN H . 51494 1 648 . 1 . 1 99 99 ASN HA H 1 4.816 0.000 . . . . . . . 372 ASN HA . 51494 1 649 . 1 . 1 99 99 ASN HB2 H 1 2.863 0.000 . . . . . . . 372 ASN QB . 51494 1 650 . 1 . 1 99 99 ASN HB3 H 1 2.863 0.000 . . . . . . . 372 ASN QB . 51494 1 651 . 1 . 1 99 99 ASN C C 13 175.260 0.000 . . . . . . . 372 ASN C . 51494 1 652 . 1 . 1 99 99 ASN CA C 13 53.075 0.000 . . . . . . . 372 ASN CA . 51494 1 653 . 1 . 1 99 99 ASN CB C 13 38.641 0.000 . . . . . . . 372 ASN CB . 51494 1 654 . 1 . 1 99 99 ASN N N 15 119.374 0.062 . . . . . . . 372 ASN N . 51494 1 655 . 1 . 1 100 100 SER H H 1 8.273 0.003 . . . . . . . 373 SER H . 51494 1 656 . 1 . 1 100 100 SER HA H 1 4.475 0.000 . . . . . . . 373 SER HA . 51494 1 657 . 1 . 1 100 100 SER HB2 H 1 3.882 0.000 . . . . . . . 373 SER QB . 51494 1 658 . 1 . 1 100 100 SER HB3 H 1 3.882 0.000 . . . . . . . 373 SER QB . 51494 1 659 . 1 . 1 100 100 SER C C 13 174.230 0.000 . . . . . . . 373 SER C . 51494 1 660 . 1 . 1 100 100 SER CA C 13 58.425 0.000 . . . . . . . 373 SER CA . 51494 1 661 . 1 . 1 100 100 SER CB C 13 63.522 0.000 . . . . . . . 373 SER CB . 51494 1 662 . 1 . 1 100 100 SER N N 15 115.910 0.019 . . . . . . . 373 SER N . 51494 1 663 . 1 . 1 101 101 TYR H H 1 8.267 0.002 . . . . . . . 374 TYR H . 51494 1 664 . 1 . 1 101 101 TYR HA H 1 4.696 0.000 . . . . . . . 374 TYR HA . 51494 1 665 . 1 . 1 101 101 TYR HB2 H 1 3.113 0.000 . . . . . . . 374 TYR QB . 51494 1 666 . 1 . 1 101 101 TYR HB3 H 1 3.113 0.000 . . . . . . . 374 TYR QB . 51494 1 667 . 1 . 1 101 101 TYR C C 13 176.026 0.000 . . . . . . . 374 TYR C . 51494 1 668 . 1 . 1 101 101 TYR CA C 13 57.800 0.000 . . . . . . . 374 TYR CA . 51494 1 669 . 1 . 1 101 101 TYR CB C 13 38.361 0.000 . . . . . . . 374 TYR CB . 51494 1 670 . 1 . 1 101 101 TYR N N 15 122.149 0.050 . . . . . . . 374 TYR N . 51494 1 671 . 1 . 1 102 102 SER H H 1 8.293 0.002 . . . . . . . 375 SER H . 51494 1 672 . 1 . 1 102 102 SER HA H 1 4.512 0.000 . . . . . . . 375 SER HA . 51494 1 673 . 1 . 1 102 102 SER HB2 H 1 3.925 0.000 . . . . . . . 375 SER QB . 51494 1 674 . 1 . 1 102 102 SER HB3 H 1 3.925 0.000 . . . . . . . 375 SER QB . 51494 1 675 . 1 . 1 102 102 SER C C 13 174.872 0.000 . . . . . . . 375 SER C . 51494 1 676 . 1 . 1 102 102 SER CA C 13 58.118 0.000 . . . . . . . 375 SER CA . 51494 1 677 . 1 . 1 102 102 SER CB C 13 63.661 0.000 . . . . . . . 375 SER CB . 51494 1 678 . 1 . 1 102 102 SER N N 15 118.080 0.027 . . . . . . . 375 SER N . 51494 1 679 . 1 . 1 103 103 GLY H H 1 7.912 0.002 . . . . . . . 376 GLY H . 51494 1 680 . 1 . 1 103 103 GLY HA2 H 1 4.033 0.000 . . . . . . . 376 GLY HA2 . 51494 1 681 . 1 . 1 103 103 GLY C C 13 174.217 0.000 . . . . . . . 376 GLY C . 51494 1 682 . 1 . 1 103 103 GLY CA C 13 45.056 0.000 . . . . . . . 376 GLY CA . 51494 1 683 . 1 . 1 103 103 GLY N N 15 110.511 0.051 . . . . . . . 376 GLY N . 51494 1 684 . 1 . 1 104 104 SER H H 1 8.263 0.011 . . . . . . . 377 SER H . 51494 1 685 . 1 . 1 104 104 SER HA H 1 4.548 0.000 . . . . . . . 377 SER HA . 51494 1 686 . 1 . 1 104 104 SER HB2 H 1 3.981 0.000 . . . . . . . 377 SER QB . 51494 1 687 . 1 . 1 104 104 SER HB3 H 1 3.981 0.000 . . . . . . . 377 SER QB . 51494 1 688 . 1 . 1 104 104 SER C C 13 174.568 0.000 . . . . . . . 377 SER C . 51494 1 689 . 1 . 1 104 104 SER CA C 13 58.438 0.000 . . . . . . . 377 SER CA . 51494 1 690 . 1 . 1 104 104 SER CB C 13 63.636 0.000 . . . . . . . 377 SER CB . 51494 1 691 . 1 . 1 104 104 SER N N 15 115.700 0.061 . . . . . . . 377 SER N . 51494 1 692 . 1 . 1 105 105 ASN H H 1 8.573 0.007 . . . . . . . 378 ASN H . 51494 1 693 . 1 . 1 105 105 ASN HA H 1 4.890 0.000 . . . . . . . 378 ASN HA . 51494 1 694 . 1 . 1 105 105 ASN HB2 H 1 2.898 0.000 . . . . . . . 378 ASN QB . 51494 1 695 . 1 . 1 105 105 ASN HB3 H 1 2.898 0.000 . . . . . . . 378 ASN QB . 51494 1 696 . 1 . 1 105 105 ASN C C 13 175.446 0.000 . . . . . . . 378 ASN C . 51494 1 697 . 1 . 1 105 105 ASN CA C 13 52.977 0.000 . . . . . . . 378 ASN CA . 51494 1 698 . 1 . 1 105 105 ASN CB C 13 38.508 0.000 . . . . . . . 378 ASN CB . 51494 1 699 . 1 . 1 105 105 ASN N N 15 120.921 0.002 . . . . . . . 378 ASN N . 51494 1 700 . 1 . 1 106 106 SER H H 1 8.348 0.003 . . . . . . . 379 SER H . 51494 1 701 . 1 . 1 106 106 SER HA H 1 4.480 0.000 . . . . . . . 379 SER HA . 51494 1 702 . 1 . 1 106 106 SER HB2 H 1 3.965 0.000 . . . . . . . 379 SER QB . 51494 1 703 . 1 . 1 106 106 SER HB3 H 1 3.965 0.000 . . . . . . . 379 SER QB . 51494 1 704 . 1 . 1 106 106 SER C C 13 175.148 0.000 . . . . . . . 379 SER C . 51494 1 705 . 1 . 1 106 106 SER CA C 13 58.604 0.000 . . . . . . . 379 SER CA . 51494 1 706 . 1 . 1 106 106 SER CB C 13 63.595 0.000 . . . . . . . 379 SER CB . 51494 1 707 . 1 . 1 106 106 SER N N 15 116.212 0.057 . . . . . . . 379 SER N . 51494 1 708 . 1 . 1 107 107 GLY H H 1 8.446 0.003 . . . . . . . 380 GLY H . 51494 1 709 . 1 . 1 107 107 GLY HA2 H 1 4.009 0.000 . . . . . . . 380 GLY HA2 . 51494 1 710 . 1 . 1 107 107 GLY C C 13 173.908 0.000 . . . . . . . 380 GLY C . 51494 1 711 . 1 . 1 107 107 GLY CA C 13 45.044 0.000 . . . . . . . 380 GLY CA . 51494 1 712 . 1 . 1 107 107 GLY N N 15 110.894 0.055 . . . . . . . 380 GLY N . 51494 1 713 . 1 . 1 108 108 ALA H H 1 8.041 0.002 . . . . . . . 381 ALA H . 51494 1 714 . 1 . 1 108 108 ALA HA H 1 4.339 0.000 . . . . . . . 381 ALA HA . 51494 1 715 . 1 . 1 108 108 ALA HB1 H 1 1.444 0.000 . . . . . . . 381 ALA HB# . 51494 1 716 . 1 . 1 108 108 ALA HB2 H 1 1.444 0.000 . . . . . . . 381 ALA HB# . 51494 1 717 . 1 . 1 108 108 ALA HB3 H 1 1.444 0.000 . . . . . . . 381 ALA HB# . 51494 1 718 . 1 . 1 108 108 ALA C C 13 177.495 0.000 . . . . . . . 381 ALA C . 51494 1 719 . 1 . 1 108 108 ALA CA C 13 52.122 0.000 . . . . . . . 381 ALA CA . 51494 1 720 . 1 . 1 108 108 ALA CB C 13 19.119 0.000 . . . . . . . 381 ALA CB . 51494 1 721 . 1 . 1 108 108 ALA N N 15 123.594 0.053 . . . . . . . 381 ALA N . 51494 1 722 . 1 . 1 109 109 ALA H H 1 8.229 0.003 . . . . . . . 382 ALA H . 51494 1 723 . 1 . 1 109 109 ALA HA H 1 4.336 0.000 . . . . . . . 382 ALA HA . 51494 1 724 . 1 . 1 109 109 ALA HB1 H 1 1.423 0.000 . . . . . . . 382 ALA HB# . 51494 1 725 . 1 . 1 109 109 ALA HB2 H 1 1.423 0.000 . . . . . . . 382 ALA HB# . 51494 1 726 . 1 . 1 109 109 ALA HB3 H 1 1.423 0.000 . . . . . . . 382 ALA HB# . 51494 1 727 . 1 . 1 109 109 ALA C C 13 177.791 0.000 . . . . . . . 382 ALA C . 51494 1 728 . 1 . 1 109 109 ALA CA C 13 52.151 0.000 . . . . . . . 382 ALA CA . 51494 1 729 . 1 . 1 109 109 ALA CB C 13 18.798 0.000 . . . . . . . 382 ALA CB . 51494 1 730 . 1 . 1 109 109 ALA N N 15 123.216 0.046 . . . . . . . 382 ALA N . 51494 1 731 . 1 . 1 110 110 ILE H H 1 8.072 0.002 . . . . . . . 383 ILE H . 51494 1 732 . 1 . 1 110 110 ILE HA H 1 4.202 0.000 . . . . . . . 383 ILE HA . 51494 1 733 . 1 . 1 110 110 ILE HB H 1 1.910 0.000 . . . . . . . 383 ILE HB . 51494 1 734 . 1 . 1 110 110 ILE C C 13 176.848 0.000 . . . . . . . 383 ILE C . 51494 1 735 . 1 . 1 110 110 ILE CA C 13 61.167 0.000 . . . . . . . 383 ILE CA . 51494 1 736 . 1 . 1 110 110 ILE CB C 13 38.357 0.000 . . . . . . . 383 ILE CB . 51494 1 737 . 1 . 1 110 110 ILE N N 15 119.823 0.032 . . . . . . . 383 ILE N . 51494 1 738 . 1 . 1 111 111 GLY H H 1 8.381 0.003 . . . . . . . 384 GLY H . 51494 1 739 . 1 . 1 111 111 GLY HA2 H 1 3.990 0.000 . . . . . . . 384 GLY HA2 . 51494 1 740 . 1 . 1 111 111 GLY C C 13 174.007 0.000 . . . . . . . 384 GLY C . 51494 1 741 . 1 . 1 111 111 GLY CA C 13 44.941 0.000 . . . . . . . 384 GLY CA . 51494 1 742 . 1 . 1 111 111 GLY N N 15 112.534 0.024 . . . . . . . 384 GLY N . 51494 1 743 . 1 . 1 112 112 TRP H H 1 8.124 0.002 . . . . . . . 385 TRP H . 51494 1 744 . 1 . 1 112 112 TRP HA H 1 4.724 0.000 . . . . . . . 385 TRP HA . 51494 1 745 . 1 . 1 112 112 TRP HB2 H 1 3.357 0.000 . . . . . . . 385 TRP HB2 . 51494 1 746 . 1 . 1 112 112 TRP C C 13 176.959 0.000 . . . . . . . 385 TRP C . 51494 1 747 . 1 . 1 112 112 TRP CA C 13 57.501 0.000 . . . . . . . 385 TRP CA . 51494 1 748 . 1 . 1 112 112 TRP CB C 13 29.449 0.000 . . . . . . . 385 TRP CB . 51494 1 749 . 1 . 1 112 112 TRP N N 15 121.309 0.030 . . . . . . . 385 TRP N . 51494 1 750 . 1 . 1 113 113 GLY H H 1 8.351 0.003 . . . . . . . 386 GLY H . 51494 1 751 . 1 . 1 113 113 GLY HA2 H 1 3.931 0.000 . . . . . . . 386 GLY HA2 . 51494 1 752 . 1 . 1 113 113 GLY C C 13 174.222 0.000 . . . . . . . 386 GLY C . 51494 1 753 . 1 . 1 113 113 GLY CA C 13 45.124 0.000 . . . . . . . 386 GLY CA . 51494 1 754 . 1 . 1 113 113 GLY N N 15 110.936 0.031 . . . . . . . 386 GLY N . 51494 1 755 . 1 . 1 114 114 SER H H 1 8.162 0.002 . . . . . . . 387 SER H . 51494 1 756 . 1 . 1 114 114 SER HA H 1 4.501 0.000 . . . . . . . 387 SER HA . 51494 1 757 . 1 . 1 114 114 SER HB2 H 1 3.958 0.000 . . . . . . . 387 SER QB . 51494 1 758 . 1 . 1 114 114 SER HB3 H 1 3.958 0.000 . . . . . . . 387 SER QB . 51494 1 759 . 1 . 1 114 114 SER C C 13 174.581 0.000 . . . . . . . 387 SER C . 51494 1 760 . 1 . 1 114 114 SER CA C 13 58.243 0.000 . . . . . . . 387 SER CA . 51494 1 761 . 1 . 1 114 114 SER CB C 13 63.774 0.000 . . . . . . . 387 SER CB . 51494 1 762 . 1 . 1 114 114 SER N N 15 115.740 0.048 . . . . . . . 387 SER N . 51494 1 763 . 1 . 1 115 115 ALA H H 1 8.445 0.002 . . . . . . . 388 ALA H . 51494 1 764 . 1 . 1 115 115 ALA HA H 1 4.435 0.000 . . . . . . . 388 ALA HA . 51494 1 765 . 1 . 1 115 115 ALA HB1 H 1 1.505 0.000 . . . . . . . 388 ALA HB# . 51494 1 766 . 1 . 1 115 115 ALA HB2 H 1 1.505 0.000 . . . . . . . 388 ALA HB# . 51494 1 767 . 1 . 1 115 115 ALA HB3 H 1 1.505 0.000 . . . . . . . 388 ALA HB# . 51494 1 768 . 1 . 1 115 115 ALA C C 13 177.968 0.000 . . . . . . . 388 ALA C . 51494 1 769 . 1 . 1 115 115 ALA CA C 13 52.488 0.000 . . . . . . . 388 ALA CA . 51494 1 770 . 1 . 1 115 115 ALA CB C 13 18.937 0.000 . . . . . . . 388 ALA CB . 51494 1 771 . 1 . 1 115 115 ALA N N 15 125.812 0.061 . . . . . . . 388 ALA N . 51494 1 772 . 1 . 1 116 116 SER H H 1 8.278 0.002 . . . . . . . 389 SER H . 51494 1 773 . 1 . 1 116 116 SER HA H 1 4.461 0.000 . . . . . . . 389 SER HA . 51494 1 774 . 1 . 1 116 116 SER HB2 H 1 3.936 0.000 . . . . . . . 389 SER QB . 51494 1 775 . 1 . 1 116 116 SER HB3 H 1 3.936 0.000 . . . . . . . 389 SER QB . 51494 1 776 . 1 . 1 116 116 SER C C 13 174.470 0.000 . . . . . . . 389 SER C . 51494 1 777 . 1 . 1 116 116 SER CA C 13 58.415 0.000 . . . . . . . 389 SER CA . 51494 1 778 . 1 . 1 116 116 SER CB C 13 63.522 0.000 . . . . . . . 389 SER CB . 51494 1 779 . 1 . 1 116 116 SER N N 15 114.599 0.046 . . . . . . . 389 SER N . 51494 1 780 . 1 . 1 117 117 ASN H H 1 8.382 0.003 . . . . . . . 390 ASN H . 51494 1 781 . 1 . 1 117 117 ASN HA H 1 4.812 0.000 . . . . . . . 390 ASN HA . 51494 1 782 . 1 . 1 117 117 ASN HB2 H 1 2.881 0.000 . . . . . . . 390 ASN QB . 51494 1 783 . 1 . 1 117 117 ASN HB3 H 1 2.881 0.000 . . . . . . . 390 ASN QB . 51494 1 784 . 1 . 1 117 117 ASN C C 13 175.050 0.000 . . . . . . . 390 ASN C . 51494 1 785 . 1 . 1 117 117 ASN CA C 13 52.950 0.000 . . . . . . . 390 ASN CA . 51494 1 786 . 1 . 1 117 117 ASN CB C 13 38.591 0.000 . . . . . . . 390 ASN CB . 51494 1 787 . 1 . 1 117 117 ASN N N 15 120.668 0.060 . . . . . . . 390 ASN N . 51494 1 788 . 1 . 1 118 118 ALA H H 1 8.274 0.002 . . . . . . . 391 ALA H . 51494 1 789 . 1 . 1 118 118 ALA HA H 1 4.376 0.000 . . . . . . . 391 ALA HA . 51494 1 790 . 1 . 1 118 118 ALA HB1 H 1 1.474 0.000 . . . . . . . 391 ALA HB# . 51494 1 791 . 1 . 1 118 118 ALA HB2 H 1 1.474 0.000 . . . . . . . 391 ALA HB# . 51494 1 792 . 1 . 1 118 118 ALA HB3 H 1 1.474 0.000 . . . . . . . 391 ALA HB# . 51494 1 793 . 1 . 1 118 118 ALA C C 13 178.251 0.000 . . . . . . . 391 ALA C . 51494 1 794 . 1 . 1 118 118 ALA CA C 13 52.679 0.000 . . . . . . . 391 ALA CA . 51494 1 795 . 1 . 1 118 118 ALA CB C 13 18.881 0.000 . . . . . . . 391 ALA CB . 51494 1 796 . 1 . 1 118 118 ALA N N 15 124.156 0.061 . . . . . . . 391 ALA N . 51494 1 797 . 1 . 1 119 119 GLY H H 1 8.379 0.002 . . . . . . . 392 GLY H . 51494 1 798 . 1 . 1 119 119 GLY HA2 H 1 4.036 0.000 . . . . . . . 392 GLY HA2 . 51494 1 799 . 1 . 1 119 119 GLY C C 13 174.395 0.000 . . . . . . . 392 GLY C . 51494 1 800 . 1 . 1 119 119 GLY CA C 13 45.030 0.000 . . . . . . . 392 GLY CA . 51494 1 801 . 1 . 1 119 119 GLY N N 15 108.014 0.039 . . . . . . . 392 GLY N . 51494 1 802 . 1 . 1 120 120 SER H H 1 8.264 0.002 . . . . . . . 393 SER H . 51494 1 803 . 1 . 1 120 120 SER HA H 1 4.538 0.000 . . . . . . . 393 SER HA . 51494 1 804 . 1 . 1 120 120 SER HB2 H 1 3.982 0.000 . . . . . . . 393 SER QB . 51494 1 805 . 1 . 1 120 120 SER HB3 H 1 3.982 0.000 . . . . . . . 393 SER QB . 51494 1 806 . 1 . 1 120 120 SER C C 13 175.261 0.000 . . . . . . . 393 SER C . 51494 1 807 . 1 . 1 120 120 SER CA C 13 58.404 0.000 . . . . . . . 393 SER CA . 51494 1 808 . 1 . 1 120 120 SER CB C 13 63.716 0.000 . . . . . . . 393 SER CB . 51494 1 809 . 1 . 1 120 120 SER N N 15 115.517 0.078 . . . . . . . 393 SER N . 51494 1 810 . 1 . 1 121 121 GLY H H 1 8.550 0.002 . . . . . . . 394 GLY H . 51494 1 811 . 1 . 1 121 121 GLY HA2 H 1 4.075 0.000 . . . . . . . 394 GLY HA2 . 51494 1 812 . 1 . 1 121 121 GLY C C 13 174.369 0.000 . . . . . . . 394 GLY C . 51494 1 813 . 1 . 1 121 121 GLY CA C 13 45.174 0.000 . . . . . . . 394 GLY CA . 51494 1 814 . 1 . 1 121 121 GLY N N 15 111.033 0.048 . . . . . . . 394 GLY N . 51494 1 815 . 1 . 1 122 122 SER H H 1 8.310 0.007 . . . . . . . 395 SER H . 51494 1 816 . 1 . 1 122 122 SER HA H 1 4.524 0.000 . . . . . . . 395 SER HA . 51494 1 817 . 1 . 1 122 122 SER HB2 H 1 3.961 0.000 . . . . . . . 395 SER QB . 51494 1 818 . 1 . 1 122 122 SER HB3 H 1 3.961 0.000 . . . . . . . 395 SER QB . 51494 1 819 . 1 . 1 122 122 SER C C 13 175.108 0.000 . . . . . . . 395 SER C . 51494 1 820 . 1 . 1 122 122 SER CA C 13 58.280 0.000 . . . . . . . 395 SER CA . 51494 1 821 . 1 . 1 122 122 SER CB C 13 63.728 0.000 . . . . . . . 395 SER CB . 51494 1 822 . 1 . 1 122 122 SER N N 15 115.663 0.056 . . . . . . . 395 SER N . 51494 1 823 . 1 . 1 123 123 GLY H H 1 8.474 0.004 . . . . . . . 396 GLY H . 51494 1 824 . 1 . 1 123 123 GLY HA2 H 1 3.989 0.000 . . . . . . . 396 GLY HA2 . 51494 1 825 . 1 . 1 123 123 GLY C C 13 173.964 0.000 . . . . . . . 396 GLY C . 51494 1 826 . 1 . 1 123 123 GLY CA C 13 44.964 0.000 . . . . . . . 396 GLY CA . 51494 1 827 . 1 . 1 123 123 GLY N N 15 110.627 0.023 . . . . . . . 396 GLY N . 51494 1 828 . 1 . 1 124 124 PHE H H 1 8.197 0.002 . . . . . . . 397 PHE H . 51494 1 829 . 1 . 1 124 124 PHE HA H 1 4.585 0.000 . . . . . . . 397 PHE HA . 51494 1 830 . 1 . 1 124 124 PHE HB2 H 1 3.141 0.000 . . . . . . . 397 PHE HB2 . 51494 1 831 . 1 . 1 124 124 PHE C C 13 175.921 0.000 . . . . . . . 397 PHE C . 51494 1 832 . 1 . 1 124 124 PHE CA C 13 57.722 0.000 . . . . . . . 397 PHE CA . 51494 1 833 . 1 . 1 124 124 PHE CB C 13 39.312 0.000 . . . . . . . 397 PHE CB . 51494 1 834 . 1 . 1 124 124 PHE N N 15 120.340 0.065 . . . . . . . 397 PHE N . 51494 1 835 . 1 . 1 125 125 ASN H H 1 8.514 0.004 . . . . . . . 398 ASN H . 51494 1 836 . 1 . 1 125 125 ASN HA H 1 4.730 0.000 . . . . . . . 398 ASN HA . 51494 1 837 . 1 . 1 125 125 ASN HB2 H 1 2.906 0.000 . . . . . . . 398 ASN HB2 . 51494 1 838 . 1 . 1 125 125 ASN HB3 H 1 2.750 0.000 . . . . . . . 398 ASN HB3 . 51494 1 839 . 1 . 1 125 125 ASN C C 13 175.464 0.000 . . . . . . . 398 ASN C . 51494 1 840 . 1 . 1 125 125 ASN CA C 13 52.875 0.000 . . . . . . . 398 ASN CA . 51494 1 841 . 1 . 1 125 125 ASN CB C 13 38.365 0.000 . . . . . . . 398 ASN CB . 51494 1 842 . 1 . 1 125 125 ASN N N 15 121.694 0.055 . . . . . . . 398 ASN N . 51494 1 843 . 1 . 1 126 126 GLY H H 1 7.864 0.002 . . . . . . . 399 GLY H . 51494 1 844 . 1 . 1 126 126 GLY HA2 H 1 4.021 0.000 . . . . . . . 399 GLY HA2 . 51494 1 845 . 1 . 1 126 126 GLY C C 13 174.544 0.000 . . . . . . . 399 GLY C . 51494 1 846 . 1 . 1 126 126 GLY CA C 13 45.131 0.000 . . . . . . . 399 GLY CA . 51494 1 847 . 1 . 1 126 126 GLY N N 15 108.585 0.045 . . . . . . . 399 GLY N . 51494 1 848 . 1 . 1 127 127 GLY H H 1 8.194 0.002 . . . . . . . 400 GLY H . 51494 1 849 . 1 . 1 127 127 GLY HA2 H 1 3.970 0.000 . . . . . . . 400 GLY HA2 . 51494 1 850 . 1 . 1 127 127 GLY C C 13 174.033 0.000 . . . . . . . 400 GLY C . 51494 1 851 . 1 . 1 127 127 GLY CA C 13 44.924 0.000 . . . . . . . 400 GLY CA . 51494 1 852 . 1 . 1 127 127 GLY N N 15 108.407 0.048 . . . . . . . 400 GLY N . 51494 1 853 . 1 . 1 128 128 PHE H H 1 8.213 0.001 . . . . . . . 401 PHE H . 51494 1 854 . 1 . 1 128 128 PHE HA H 1 4.694 0.000 . . . . . . . 401 PHE HA . 51494 1 855 . 1 . 1 128 128 PHE HB2 H 1 3.275 0.000 . . . . . . . 401 PHE HB2 . 51494 1 856 . 1 . 1 128 128 PHE HB3 H 1 3.093 0.000 . . . . . . . 401 PHE HB3 . 51494 1 857 . 1 . 1 128 128 PHE C C 13 176.598 0.000 . . . . . . . 401 PHE C . 51494 1 858 . 1 . 1 128 128 PHE CA C 13 57.837 0.000 . . . . . . . 401 PHE CA . 51494 1 859 . 1 . 1 128 128 PHE CB C 13 39.229 0.000 . . . . . . . 401 PHE CB . 51494 1 860 . 1 . 1 128 128 PHE N N 15 120.050 0.043 . . . . . . . 401 PHE N . 51494 1 861 . 1 . 1 129 129 GLY H H 1 8.479 0.004 . . . . . . . 402 GLY H . 51494 1 862 . 1 . 1 129 129 GLY HA2 H 1 4.016 0.000 . . . . . . . 402 GLY HA2 . 51494 1 863 . 1 . 1 129 129 GLY C C 13 174.230 0.000 . . . . . . . 402 GLY C . 51494 1 864 . 1 . 1 129 129 GLY CA C 13 45.027 0.000 . . . . . . . 402 GLY CA . 51494 1 865 . 1 . 1 129 129 GLY N N 15 110.925 0.068 . . . . . . . 402 GLY N . 51494 1 866 . 1 . 1 130 130 SER H H 1 8.256 0.004 . . . . . . . 403 SER H . 51494 1 867 . 1 . 1 130 130 SER HA H 1 4.597 0.000 . . . . . . . 403 SER HA . 51494 1 868 . 1 . 1 130 130 SER HB2 H 1 3.985 0.000 . . . . . . . 403 SER QB . 51494 1 869 . 1 . 1 130 130 SER HB3 H 1 3.985 0.000 . . . . . . . 403 SER QB . 51494 1 870 . 1 . 1 130 130 SER C C 13 174.883 0.000 . . . . . . . 403 SER C . 51494 1 871 . 1 . 1 130 130 SER CA C 13 58.085 0.000 . . . . . . . 403 SER CA . 51494 1 872 . 1 . 1 130 130 SER CB C 13 63.913 0.000 . . . . . . . 403 SER CB . 51494 1 873 . 1 . 1 130 130 SER N N 15 115.694 0.008 . . . . . . . 403 SER N . 51494 1 874 . 1 . 1 131 131 SER H H 1 8.503 0.007 . . . . . . . 404 SER H . 51494 1 875 . 1 . 1 131 131 SER HA H 1 4.489 0.000 . . . . . . . 404 SER HA . 51494 1 876 . 1 . 1 131 131 SER HB2 H 1 4.004 0.000 . . . . . . . 404 SER QB . 51494 1 877 . 1 . 1 131 131 SER HB3 H 1 4.004 0.000 . . . . . . . 404 SER QB . 51494 1 878 . 1 . 1 131 131 SER C C 13 174.869 0.000 . . . . . . . 404 SER C . 51494 1 879 . 1 . 1 131 131 SER CA C 13 58.363 0.000 . . . . . . . 404 SER CA . 51494 1 880 . 1 . 1 131 131 SER CB C 13 63.542 0.000 . . . . . . . 404 SER CB . 51494 1 881 . 1 . 1 131 131 SER N N 15 117.684 0.011 . . . . . . . 404 SER N . 51494 1 882 . 1 . 1 132 132 MHO H H 1 8.436 0.005 . . . . . . . 405 MHO H . 51494 1 883 . 1 . 1 132 132 MHO CA C 13 55.681 0.000 . . . . . . . 405 MHO CA . 51494 1 884 . 1 . 1 132 132 MHO CB C 13 32.095 0.000 . . . . . . . 405 MHO CB . 51494 1 885 . 1 . 1 132 132 MHO N N 15 122.041 0.045 . . . . . . . 405 MHO N . 51494 1 886 . 1 . 1 133 133 ASP H H 1 8.276 0.002 . . . . . . . 406 ASP H . 51494 1 887 . 1 . 1 133 133 ASP HA H 1 4.707 0.000 . . . . . . . 406 ASP HA . 51494 1 888 . 1 . 1 133 133 ASP HB2 H 1 2.773 0.000 . . . . . . . 406 ASP QB . 51494 1 889 . 1 . 1 133 133 ASP HB3 H 1 2.773 0.000 . . . . . . . 406 ASP QB . 51494 1 890 . 1 . 1 133 133 ASP C C 13 176.435 0.000 . . . . . . . 406 ASP C . 51494 1 891 . 1 . 1 133 133 ASP CA C 13 54.161 0.000 . . . . . . . 406 ASP CA . 51494 1 892 . 1 . 1 133 133 ASP CB C 13 41.021 0.000 . . . . . . . 406 ASP CB . 51494 1 893 . 1 . 1 133 133 ASP N N 15 121.117 0.000 . . . . . . . 406 ASP N . 51494 1 894 . 1 . 1 134 134 SER H H 1 8.342 0.001 . . . . . . . 407 SER H . 51494 1 895 . 1 . 1 134 134 SER HA H 1 4.440 0.000 . . . . . . . 407 SER HA . 51494 1 896 . 1 . 1 134 134 SER HB2 H 1 3.950 0.000 . . . . . . . 407 SER QB . 51494 1 897 . 1 . 1 134 134 SER HB3 H 1 3.950 0.000 . . . . . . . 407 SER QB . 51494 1 898 . 1 . 1 134 134 SER C C 13 174.985 0.000 . . . . . . . 407 SER C . 51494 1 899 . 1 . 1 134 134 SER CA C 13 58.490 0.000 . . . . . . . 407 SER CA . 51494 1 900 . 1 . 1 134 134 SER CB C 13 63.346 0.000 . . . . . . . 407 SER CB . 51494 1 901 . 1 . 1 134 134 SER N N 15 116.751 0.011 . . . . . . . 407 SER N . 51494 1 902 . 1 . 1 135 135 LYS H H 1 8.365 0.018 . . . . . . . 408 LYS H . 51494 1 903 . 1 . 1 135 135 LYS HA H 1 4.302 0.000 . . . . . . . 408 LYS HA . 51494 1 904 . 1 . 1 135 135 LYS HB2 H 1 1.928 0.000 . . . . . . . 408 LYS QB . 51494 1 905 . 1 . 1 135 135 LYS HB3 H 1 1.928 0.000 . . . . . . . 408 LYS QB . 51494 1 906 . 1 . 1 135 135 LYS C C 13 177.040 0.000 . . . . . . . 408 LYS C . 51494 1 907 . 1 . 1 135 135 LYS CA C 13 56.263 0.000 . . . . . . . 408 LYS CA . 51494 1 908 . 1 . 1 135 135 LYS CB C 13 32.506 0.000 . . . . . . . 408 LYS CB . 51494 1 909 . 1 . 1 135 135 LYS N N 15 122.638 0.036 . . . . . . . 408 LYS N . 51494 1 910 . 1 . 1 136 136 SER H H 1 8.274 0.011 . . . . . . . 409 SER H . 51494 1 911 . 1 . 1 136 136 SER HA H 1 4.517 0.000 . . . . . . . 409 SER HA . 51494 1 912 . 1 . 1 136 136 SER HB2 H 1 3.965 0.000 . . . . . . . 409 SER QB . 51494 1 913 . 1 . 1 136 136 SER HB3 H 1 3.965 0.000 . . . . . . . 409 SER QB . 51494 1 914 . 1 . 1 136 136 SER C C 13 174.855 0.000 . . . . . . . 409 SER C . 51494 1 915 . 1 . 1 136 136 SER CA C 13 58.293 0.000 . . . . . . . 409 SER CA . 51494 1 916 . 1 . 1 136 136 SER CB C 13 63.613 0.000 . . . . . . . 409 SER CB . 51494 1 917 . 1 . 1 136 136 SER N N 15 116.346 0.017 . . . . . . . 409 SER N . 51494 1 918 . 1 . 1 137 137 SER H H 1 8.372 0.005 . . . . . . . 410 SER H . 51494 1 919 . 1 . 1 137 137 SER HA H 1 4.514 0.000 . . . . . . . 410 SER HA . 51494 1 920 . 1 . 1 137 137 SER HB2 H 1 3.947 0.000 . . . . . . . 410 SER QB . 51494 1 921 . 1 . 1 137 137 SER HB3 H 1 3.947 0.000 . . . . . . . 410 SER QB . 51494 1 922 . 1 . 1 137 137 SER C C 13 175.011 0.000 . . . . . . . 410 SER C . 51494 1 923 . 1 . 1 137 137 SER CA C 13 58.490 0.000 . . . . . . . 410 SER CA . 51494 1 924 . 1 . 1 137 137 SER CB C 13 63.591 0.000 . . . . . . . 410 SER CB . 51494 1 925 . 1 . 1 137 137 SER N N 15 117.676 0.024 . . . . . . . 410 SER N . 51494 1 926 . 1 . 1 138 138 GLY H H 1 8.377 0.005 . . . . . . . 411 GLY H . 51494 1 927 . 1 . 1 138 138 GLY HA2 H 1 4.015 0.000 . . . . . . . 411 GLY HA2 . 51494 1 928 . 1 . 1 138 138 GLY C C 13 173.946 0.000 . . . . . . . 411 GLY C . 51494 1 929 . 1 . 1 138 138 GLY CA C 13 45.082 0.000 . . . . . . . 411 GLY CA . 51494 1 930 . 1 . 1 138 138 GLY N N 15 110.434 0.043 . . . . . . . 411 GLY N . 51494 1 931 . 1 . 1 139 139 TRP H H 1 8.073 0.002 . . . . . . . 412 TRP H . 51494 1 932 . 1 . 1 139 139 TRP HA H 1 4.741 0.000 . . . . . . . 412 TRP HA . 51494 1 933 . 1 . 1 139 139 TRP HB2 H 1 3.377 0.000 . . . . . . . 412 TRP HB2 . 51494 1 934 . 1 . 1 139 139 TRP C C 13 176.876 0.000 . . . . . . . 412 TRP C . 51494 1 935 . 1 . 1 139 139 TRP CA C 13 57.356 0.000 . . . . . . . 412 TRP CA . 51494 1 936 . 1 . 1 139 139 TRP CB C 13 29.369 0.000 . . . . . . . 412 TRP CB . 51494 1 937 . 1 . 1 139 139 TRP N N 15 120.958 0.079 . . . . . . . 412 TRP N . 51494 1 938 . 1 . 1 140 140 GLY H H 1 8.329 0.006 . . . . . . . 413 GLY H . 51494 1 939 . 1 . 1 140 140 GLY HA2 H 1 3.887 0.000 . . . . . . . 413 GLY HA2 . 51494 1 940 . 1 . 1 140 140 GLY C C 13 173.295 0.000 . . . . . . . 413 GLY C . 51494 1 941 . 1 . 1 140 140 GLY CA C 13 45.215 0.000 . . . . . . . 413 GLY CA . 51494 1 942 . 1 . 1 140 140 GLY N N 15 111.565 0.124 . . . . . . . 413 GLY N . 51494 1 943 . 1 . 1 141 141 MHO H H 1 7.830 0.001 . . . . . . . 414 MHO H . 51494 1 944 . 1 . 1 141 141 MHO N N 15 123.502 0.018 . . . . . . . 414 MHO N . 51494 1 stop_ save_