data_17005 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17005 _Entry.Title ; Three-dimensional structure of a truncated phosphoribosylanthranilate isomerase (residues 255-384) from Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-06-17 _Entry.Accession_date 2010-06-17 _Entry.Last_release_date 2011-05-31 _Entry.Original_release_date 2011-05-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Surya Setiyaputra . . . 17005 2 Joel Mackay . P. . 17005 3 Wayne Patrick . M. . 17005 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 17005 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN ENGINEERING' . 17005 TIM-BARREL . 17005 'TIM-BARREL EVOLUTION' . 17005 'TRYPTOPHAN BIOSYNTHESIS' . 17005 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17005 coupling_constants 1 17005 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 503 17005 '15N chemical shifts' 137 17005 '1H chemical shifts' 842 17005 'coupling constants' 74 17005 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 . . 2011-05-31 2010-06-17 original author . 17005 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1PII 'Entry containing crystal structure of the full-length phosphorybosilanthranilate isomerase (PRAI) from Eschericia coli' 17005 PDB 2KZH 'BMRB Entry Tracking System' 17005 stop_ save_ ############### # Citations # ############### save_Reference_1 _Citation.Sf_category citations _Citation.Sf_framecode Reference_1 _Citation.Entry_ID 17005 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1111/j.1742-4658.2005.04794.x _Citation.PubMed_ID 16008567 _Citation.Full_citation . _Citation.Title 'In vitro selection and characterization of a stable subdomain of phosphoribosylanthranilate isomerase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 272 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 3684 _Citation.Page_last 3697 _Citation.Year 2005 _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.Entry_ID _Citation_author.Citation_ID 1 Patrick Wayne . M. . 17005 1 2 Blackburn Jonathan . M. . 17005 1 stop_ save_ save_Entry_1 _Citation.Sf_category citations _Citation.Sf_framecode Entry_1 _Citation.Entry_ID 17005 _Citation.ID 2 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21354426 _Citation.Full_citation . _Citation.Title 'The structure of a truncated phosphoribosylanthranilate isomerase suggests a unified model for evolution of the ()8 barrel fold.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 408 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 291 _Citation.Page_last 303 _Citation.Year 2011 _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.Entry_ID _Citation_author.Citation_ID 1 Surya Setiyaputra . . . 17005 2 2 Joel Mackay . P. . 17005 2 3 Wayne Patrick . M. . 17005 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17005 _Assembly.ID 1 _Assembly.Name trPRAI _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 trPRAI 1 $trPRAI A . yes native no no . . . 17005 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_trPRAI _Entity.Sf_category entity _Entity.Sf_framecode trPRAI _Entity.Entry_ID 17005 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name trPRAI _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGENKVCGLTRGQDAKAAYD AGAIYGGLIFVATSPRCVNV EQAQEVMAAAPLQYVGVFRN HDIADVVDKAKVLSLAAVQL HGNEEQLYIDTLREALPAHV AIWKALSVGETLPAREFQHV DKYVLDNGQGGAGS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residue 132-134 are cloning artifacts from the plasmid display selection and not part of the original sequence of PRAI from E.coli' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14308.270 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 no PDB 1PII . "Three-Dimensional Structure Of The Bifunctional Enzyme Phosphoribosylanthranilate Isomerase: Indoleglycerolphosphate Synthase F" . . . . . 99.25 452 98.50 100.00 1.35e-86 . . . . 17005 1 2 no PDB 2KZH . "Three-Dimensional Structure Of A Truncated Phosphoribosylanthranilate Isomerase (Residues 255-384) From Escherichia Coli" . . . . . 100.00 140 100.00 100.00 1.18e-91 . . . . 17005 1 3 no DBJ BAA14794 . "fused indole-3-glycerolphosphate synthetase and N-(5-phosphoribosyl)anthranilate isomerase [Escherichia coli str. K12 substr. W" . . . . . 99.25 452 98.50 100.00 1.35e-86 . . . . 17005 1 4 no DBJ BAG66423 . "fused indole-3-glycerolphosphate synthetase/N-(5-phosphoribosyl)anthranilate isomerase [Escherichia coli O111:H-]" . . . . . 99.25 452 96.99 99.25 3.99e-85 . . . . 17005 1 5 no DBJ BAG76835 . "anthranilate isomerase [Escherichia coli SE11]" . . . . . 99.25 452 98.50 100.00 1.19e-86 . . . . 17005 1 6 no DBJ BAI25111 . "fused indole-3-glycerolphosphate synthetase/N-(5-phosphoribosyl) anthranilate isomerase [Escherichia coli O26:H11 str. 11368]" . . . . . 99.25 452 98.50 100.00 1.00e-86 . . . . 17005 1 7 no DBJ BAI30254 . "fused indole-3-glycerolphosphate synthetase/N-(5-phosphoribosyl) anthranilate isomerase [Escherichia coli O103:H2 str. 12009]" . . . . . 99.25 452 96.99 99.25 3.99e-85 . . . . 17005 1 8 no EMBL CAA23664 . "unnamed protein product [Escherichia coli]" . . . . . 99.25 452 97.74 99.25 5.37e-86 . . . . 17005 1 9 no EMBL CAQ31763 . "phosphoribosylanthranilate isomerase / indole-3-glycerol phosphate synthase [Escherichia coli BL21(DE3)]" . . . . . 99.25 452 98.50 100.00 1.19e-86 . . . . 17005 1 10 no EMBL CAQ98141 . "fused indole-3-glycerolphosphate synthetase ; N-(5-phosphoribosyl)anthranilate isomerase [Escherichia coli IAI1]" . . . . . 99.25 452 96.99 99.25 3.99e-85 . . . . 17005 1 11 no EMBL CAU97277 . "fused indole-3-glycerolphosphate synthetase ; N-(5-phosphoribosyl)anthranilate isomerase [Escherichia coli 55989]" . . . . . 99.25 452 98.50 100.00 1.19e-86 . . . . 17005 1 12 no EMBL CBJ00867 . "tryptophan biosynthesis protein [includes: indole-3-glycero phosphate synthase; N-(5'-phospho ribosyl)anthranilate isomerase] [" . . . . . 99.25 452 98.50 100.00 1.19e-86 . . . . 17005 1 13 no GB AAA57299 . "anthranilate isomerase [Escherichia coli]" . . . . . 99.25 452 97.74 99.25 5.37e-86 . . . . 17005 1 14 no GB AAA65138 . "anthranilate isomerase [Escherichia coli]" . . . . . 99.25 452 98.50 100.00 1.37e-86 . . . . 17005 1 15 no GB AAA65144 . "anthranilate isomerase [Escherichia coli]" . . . . . 99.25 452 98.50 100.00 1.24e-86 . . . . 17005 1 16 no GB AAA65150 . "anthranilate isomerase [Escherichia coli]" . . . . . 99.25 452 98.50 100.00 1.41e-86 . . . . 17005 1 17 no GB AAA65156 . "anthranilate isomerase [Escherichia coli]" . . . . . 99.25 452 98.50 100.00 1.18e-86 . . . . 17005 1 18 no REF NP_415778 . "indole-3-glycerolphosphate synthetase and N-(5-phosphoribosyl)anthranilate isomerase [Escherichia coli str. K-12 substr. MG1655" . . . . . 99.25 453 98.50 100.00 1.43e-86 . . . . 17005 1 19 no REF NP_707171 . "bifunctional indole-3-glycerol phosphate synthase/phosphoribosylanthranilate isomerase [Shigella flexneri 2a str. 301]" . . . . . 99.25 453 97.74 100.00 4.22e-86 . . . . 17005 1 20 no REF WP_000983871 . "bifunctional indole-3-glycerol phosphate synthase/phosphoribosylanthranilate isomerase [Escherichia coli]" . . . . . 99.25 453 98.50 100.00 1.43e-86 . . . . 17005 1 21 no REF WP_000983893 . "bifunctional indole-3-glycerol phosphate synthase/phosphoribosylanthranilate isomerase [Shigella flexneri]" . . . . . 99.25 453 97.74 100.00 4.22e-86 . . . . 17005 1 22 no REF WP_001195309 . "bifunctional indole-3-glycerol phosphate synthase/phosphoribosylanthranilate isomerase, partial [Escherichia coli]" . . . . . 99.25 452 97.74 99.25 1.94e-85 . . . . 17005 1 23 no SP P00909 . "RecName: Full=Tryptophan biosynthesis protein TrpCF; Includes: RecName: Full=Indole-3-glycerol phosphate synthase; Short=IGPS; " . . . . . 99.25 453 98.50 100.00 1.43e-86 . . . . 17005 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 . MET . 17005 1 2 255 GLY . 17005 1 3 256 GLU . 17005 1 4 257 ASN . 17005 1 5 258 LYS . 17005 1 6 259 VAL . 17005 1 7 260 CYS . 17005 1 8 261 GLY . 17005 1 9 262 LEU . 17005 1 10 263 THR . 17005 1 11 264 ARG . 17005 1 12 265 GLY . 17005 1 13 266 GLN . 17005 1 14 267 ASP . 17005 1 15 268 ALA . 17005 1 16 269 LYS . 17005 1 17 270 ALA . 17005 1 18 271 ALA . 17005 1 19 272 TYR . 17005 1 20 273 ASP . 17005 1 21 274 ALA . 17005 1 22 275 GLY . 17005 1 23 276 ALA . 17005 1 24 277 ILE . 17005 1 25 278 TYR . 17005 1 26 279 GLY . 17005 1 27 280 GLY . 17005 1 28 281 LEU . 17005 1 29 282 ILE . 17005 1 30 283 PHE . 17005 1 31 284 VAL . 17005 1 32 285 ALA . 17005 1 33 286 THR . 17005 1 34 287 SER . 17005 1 35 288 PRO . 17005 1 36 289 ARG . 17005 1 37 290 CYS . 17005 1 38 291 VAL . 17005 1 39 292 ASN . 17005 1 40 293 VAL . 17005 1 41 294 GLU . 17005 1 42 295 GLN . 17005 1 43 296 ALA . 17005 1 44 297 GLN . 17005 1 45 298 GLU . 17005 1 46 299 VAL . 17005 1 47 300 MET . 17005 1 48 301 ALA . 17005 1 49 302 ALA . 17005 1 50 303 ALA . 17005 1 51 304 PRO . 17005 1 52 305 LEU . 17005 1 53 306 GLN . 17005 1 54 307 TYR . 17005 1 55 308 VAL . 17005 1 56 309 GLY . 17005 1 57 310 VAL . 17005 1 58 311 PHE . 17005 1 59 312 ARG . 17005 1 60 313 ASN . 17005 1 61 314 HIS . 17005 1 62 315 ASP . 17005 1 63 316 ILE . 17005 1 64 317 ALA . 17005 1 65 318 ASP . 17005 1 66 319 VAL . 17005 1 67 320 VAL . 17005 1 68 321 ASP . 17005 1 69 322 LYS . 17005 1 70 323 ALA . 17005 1 71 324 LYS . 17005 1 72 325 VAL . 17005 1 73 326 LEU . 17005 1 74 327 SER . 17005 1 75 328 LEU . 17005 1 76 329 ALA . 17005 1 77 330 ALA . 17005 1 78 331 VAL . 17005 1 79 332 GLN . 17005 1 80 333 LEU . 17005 1 81 334 HIS . 17005 1 82 335 GLY . 17005 1 83 336 ASN . 17005 1 84 337 GLU . 17005 1 85 338 GLU . 17005 1 86 339 GLN . 17005 1 87 340 LEU . 17005 1 88 341 TYR . 17005 1 89 342 ILE . 17005 1 90 343 ASP . 17005 1 91 344 THR . 17005 1 92 345 LEU . 17005 1 93 346 ARG . 17005 1 94 347 GLU . 17005 1 95 348 ALA . 17005 1 96 349 LEU . 17005 1 97 350 PRO . 17005 1 98 351 ALA . 17005 1 99 352 HIS . 17005 1 100 353 VAL . 17005 1 101 354 ALA . 17005 1 102 355 ILE . 17005 1 103 356 TRP . 17005 1 104 357 LYS . 17005 1 105 358 ALA . 17005 1 106 359 LEU . 17005 1 107 360 SER . 17005 1 108 361 VAL . 17005 1 109 362 GLY . 17005 1 110 363 GLU . 17005 1 111 364 THR . 17005 1 112 365 LEU . 17005 1 113 366 PRO . 17005 1 114 367 ALA . 17005 1 115 368 ARG . 17005 1 116 369 GLU . 17005 1 117 370 PHE . 17005 1 118 371 GLN . 17005 1 119 372 HIS . 17005 1 120 373 VAL . 17005 1 121 374 ASP . 17005 1 122 375 LYS . 17005 1 123 376 TYR . 17005 1 124 377 VAL . 17005 1 125 378 LEU . 17005 1 126 379 ASP . 17005 1 127 380 ASN . 17005 1 128 381 GLY . 17005 1 129 382 GLN . 17005 1 130 383 GLY . 17005 1 131 384 GLY . 17005 1 132 . ALA . 17005 1 133 . GLY . 17005 1 134 . SER . 17005 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 . MET 1 1 17005 1 . GLY 2 2 17005 1 . GLU 3 3 17005 1 . ASN 4 4 17005 1 . LYS 5 5 17005 1 . VAL 6 6 17005 1 . CYS 7 7 17005 1 . GLY 8 8 17005 1 . LEU 9 9 17005 1 . THR 10 10 17005 1 . ARG 11 11 17005 1 . GLY 12 12 17005 1 . GLN 13 13 17005 1 . ASP 14 14 17005 1 . ALA 15 15 17005 1 . LYS 16 16 17005 1 . ALA 17 17 17005 1 . ALA 18 18 17005 1 . TYR 19 19 17005 1 . ASP 20 20 17005 1 . ALA 21 21 17005 1 . GLY 22 22 17005 1 . ALA 23 23 17005 1 . ILE 24 24 17005 1 . TYR 25 25 17005 1 . GLY 26 26 17005 1 . GLY 27 27 17005 1 . LEU 28 28 17005 1 . ILE 29 29 17005 1 . PHE 30 30 17005 1 . VAL 31 31 17005 1 . ALA 32 32 17005 1 . THR 33 33 17005 1 . SER 34 34 17005 1 . PRO 35 35 17005 1 . ARG 36 36 17005 1 . CYS 37 37 17005 1 . VAL 38 38 17005 1 . ASN 39 39 17005 1 . VAL 40 40 17005 1 . GLU 41 41 17005 1 . GLN 42 42 17005 1 . ALA 43 43 17005 1 . GLN 44 44 17005 1 . GLU 45 45 17005 1 . VAL 46 46 17005 1 . MET 47 47 17005 1 . ALA 48 48 17005 1 . ALA 49 49 17005 1 . ALA 50 50 17005 1 . PRO 51 51 17005 1 . LEU 52 52 17005 1 . GLN 53 53 17005 1 . TYR 54 54 17005 1 . VAL 55 55 17005 1 . GLY 56 56 17005 1 . VAL 57 57 17005 1 . PHE 58 58 17005 1 . ARG 59 59 17005 1 . ASN 60 60 17005 1 . HIS 61 61 17005 1 . ASP 62 62 17005 1 . ILE 63 63 17005 1 . ALA 64 64 17005 1 . ASP 65 65 17005 1 . VAL 66 66 17005 1 . VAL 67 67 17005 1 . ASP 68 68 17005 1 . LYS 69 69 17005 1 . ALA 70 70 17005 1 . LYS 71 71 17005 1 . VAL 72 72 17005 1 . LEU 73 73 17005 1 . SER 74 74 17005 1 . LEU 75 75 17005 1 . ALA 76 76 17005 1 . ALA 77 77 17005 1 . VAL 78 78 17005 1 . GLN 79 79 17005 1 . LEU 80 80 17005 1 . HIS 81 81 17005 1 . GLY 82 82 17005 1 . ASN 83 83 17005 1 . GLU 84 84 17005 1 . GLU 85 85 17005 1 . GLN 86 86 17005 1 . LEU 87 87 17005 1 . TYR 88 88 17005 1 . ILE 89 89 17005 1 . ASP 90 90 17005 1 . THR 91 91 17005 1 . LEU 92 92 17005 1 . ARG 93 93 17005 1 . GLU 94 94 17005 1 . ALA 95 95 17005 1 . LEU 96 96 17005 1 . PRO 97 97 17005 1 . ALA 98 98 17005 1 . HIS 99 99 17005 1 . VAL 100 100 17005 1 . ALA 101 101 17005 1 . ILE 102 102 17005 1 . TRP 103 103 17005 1 . LYS 104 104 17005 1 . ALA 105 105 17005 1 . LEU 106 106 17005 1 . SER 107 107 17005 1 . VAL 108 108 17005 1 . GLY 109 109 17005 1 . GLU 110 110 17005 1 . THR 111 111 17005 1 . LEU 112 112 17005 1 . PRO 113 113 17005 1 . ALA 114 114 17005 1 . ARG 115 115 17005 1 . GLU 116 116 17005 1 . PHE 117 117 17005 1 . GLN 118 118 17005 1 . HIS 119 119 17005 1 . VAL 120 120 17005 1 . ASP 121 121 17005 1 . LYS 122 122 17005 1 . TYR 123 123 17005 1 . VAL 124 124 17005 1 . LEU 125 125 17005 1 . ASP 126 126 17005 1 . ASN 127 127 17005 1 . GLY 128 128 17005 1 . GLN 129 129 17005 1 . GLY 130 130 17005 1 . GLY 131 131 17005 1 . ALA 132 132 17005 1 . GLY 133 133 17005 1 . SER 134 134 17005 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17005 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $trPRAI . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 17005 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 17005 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $trPRAI . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pWP107 . . . 'See reference 1' . . 17005 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17005 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 trPRAI 'natural abundance' . . 1 $trPRAI . . 0.8 . . mM . . . . 17005 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 17005 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17005 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17005 1 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 17005 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17005 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17005 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17005 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 trPRAI '[U-99% 15N]' . . 1 $trPRAI . . . .6 1 mM . . . . 17005 2 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 17005 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17005 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17005 2 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 17005 2 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17005 2 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17005 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17005 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 trPRAI '[U-98% 13C; U-98% 15N]' . . 1 $trPRAI . . . .6 .8 mM . . . . 17005 3 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 17005 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17005 3 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17005 3 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 17005 3 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17005 3 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17005 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 17005 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 trPRAI '[U-98% 13C; U-98% 15N]' . . 1 $trPRAI . . 0.7 . . mM . . . . 17005 4 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 17005 4 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17005 4 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17005 4 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 17005 4 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17005 4 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 17005 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 17005 1 pH 7.0 . pH 17005 1 pressure 1 . atm 17005 1 temperature 298 . K 17005 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17005 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17005 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated NOE peak assignments' 17005 1 'NOE peaks calibration' 17005 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17005 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17005 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17005 2 processing 17005 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17005 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17005 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17005 3 'peak picking' 17005 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17005 _Software.ID 4 _Software.Name TALOS _Software.Version TALOS+ _Software.Details ; TALOS+: A hybrid method for predicting protein backbone torsion angles from NMR chemical shifts Yang Shen, Frank Delaglio, Gabriel Cornilescu, and Ad Bax J. Biomol. NMR, 44(2009):213-223 ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17005 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'prediction of protein backbone torsion angles from NMR chemical shifts' 17005 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17005 _Software.ID 5 _Software.Name CNS _Software.Version 1.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17005 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17005 5 'water refinement' 17005 5 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 17005 _Software.ID 6 _Software.Name ProcheckNMR _Software.Version 3.5.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 17005 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17005 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17005 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17005 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17005 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 17005 1 2 spectrometer_2 Bruker Avance . 600 . . . 17005 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17005 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 4 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 5 '3D HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 8 '3D H(CCO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 9 '3D C(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17005 1 11 '3D HCCH-COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17005 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 13 '3D 1H-13C NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17005 1 14 '3D 1H-13C NOESY AROMATIC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17005 1 15 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 16 '3D HNHA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 17 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 18 '3D HN(CA)CO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17005 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17005 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17005 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17005 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17005 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17005 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 'Exported into XEASY format using SPARKY' _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' . . . 17005 1 2 '2D 1H-13C HSQC' . . . 17005 1 3 '3D CBCA(CO)NH' . . . 17005 1 4 '3D HNCACB' . . . 17005 1 5 '3D HNCO' . . . 17005 1 7 '3D HBHA(CO)NH' . . . 17005 1 8 '3D H(CCO)NH' . . . 17005 1 9 '3D C(CO)NH' . . . 17005 1 10 '3D HCCH-TOCSY' . . . 17005 1 11 '3D HCCH-COSY' . . . 17005 1 16 '3D HNHA' . . . 17005 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $SPARKY . . 17005 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 178.324 0.000 . 1 . . . . 1 MET C . 17005 1 2 . 1 1 2 2 GLY H H 1 8.637 0.007 . 1 . . . . 2 GLY H . 17005 1 3 . 1 1 2 2 GLY HA2 H 1 4.035 0.007 . 2 . . . . 2 GLY QA . 17005 1 4 . 1 1 2 2 GLY HA3 H 1 4.035 0.007 . 2 . . . . 2 GLY QA . 17005 1 5 . 1 1 2 2 GLY C C 13 174.748 0.000 . 1 . . . . 2 GLY C . 17005 1 6 . 1 1 2 2 GLY CA C 13 45.335 0.002 . 1 . . . . 2 GLY CA . 17005 1 7 . 1 1 2 2 GLY N N 15 110.713 0.036 . 1 . . . . 2 GLY N . 17005 1 8 . 1 1 3 3 GLU H H 1 8.661 0.015 . 1 . . . . 3 GLU H . 17005 1 9 . 1 1 3 3 GLU HA H 1 4.401 0.016 . 1 . . . . 3 GLU HA . 17005 1 10 . 1 1 3 3 GLU HB2 H 1 1.439 0.004 . 2 . . . . 3 GLU HB2 . 17005 1 11 . 1 1 3 3 GLU HB3 H 1 2.139 0.005 . 2 . . . . 3 GLU HB3 . 17005 1 12 . 1 1 3 3 GLU HG2 H 1 2.276 0.002 . 2 . . . . 3 GLU QG . 17005 1 13 . 1 1 3 3 GLU HG3 H 1 2.276 0.002 . 2 . . . . 3 GLU QG . 17005 1 14 . 1 1 3 3 GLU C C 13 176.091 0.014 . 1 . . . . 3 GLU C . 17005 1 15 . 1 1 3 3 GLU CA C 13 56.559 0.258 . 1 . . . . 3 GLU CA . 17005 1 16 . 1 1 3 3 GLU CB C 13 30.807 0.011 . 1 . . . . 3 GLU CB . 17005 1 17 . 1 1 3 3 GLU CG C 13 36.803 0.043 . 1 . . . . 3 GLU CG . 17005 1 18 . 1 1 3 3 GLU N N 15 120.705 0.030 . 1 . . . . 3 GLU N . 17005 1 19 . 1 1 4 4 ASN H H 1 8.031 0.016 . 1 . . . . 4 ASN H . 17005 1 20 . 1 1 4 4 ASN HA H 1 4.290 0.026 . 1 . . . . 4 ASN HA . 17005 1 21 . 1 1 4 4 ASN C C 13 174.804 0.023 . 1 . . . . 4 ASN C . 17005 1 22 . 1 1 4 4 ASN CA C 13 53.609 0.034 . 1 . . . . 4 ASN CA . 17005 1 23 . 1 1 4 4 ASN CB C 13 38.880 0.022 . 1 . . . . 4 ASN CB . 17005 1 24 . 1 1 4 4 ASN N N 15 114.365 0.055 . 1 . . . . 4 ASN N . 17005 1 25 . 1 1 5 5 LYS H H 1 8.288 0.009 . 1 . . . . 5 LYS H . 17005 1 26 . 1 1 5 5 LYS HA H 1 4.314 0.000 . 1 . . . . 5 LYS HA . 17005 1 27 . 1 1 5 5 LYS HB2 H 1 1.734 0.016 . 2 . . . . 5 LYS HB2 . 17005 1 28 . 1 1 5 5 LYS HB3 H 1 1.895 0.003 . 2 . . . . 5 LYS HB3 . 17005 1 29 . 1 1 5 5 LYS HD2 H 1 1.651 0.001 . 2 . . . . 5 LYS QD . 17005 1 30 . 1 1 5 5 LYS HD3 H 1 1.651 0.001 . 2 . . . . 5 LYS QD . 17005 1 31 . 1 1 5 5 LYS HG2 H 1 1.358 0.011 . 2 . . . . 5 LYS QG . 17005 1 32 . 1 1 5 5 LYS HG3 H 1 1.358 0.011 . 2 . . . . 5 LYS QG . 17005 1 33 . 1 1 5 5 LYS C C 13 175.718 0.001 . 1 . . . . 5 LYS C . 17005 1 34 . 1 1 5 5 LYS CA C 13 55.654 0.088 . 1 . . . . 5 LYS CA . 17005 1 35 . 1 1 5 5 LYS CB C 13 34.283 0.033 . 1 . . . . 5 LYS CB . 17005 1 36 . 1 1 5 5 LYS CD C 13 29.457 0.065 . 1 . . . . 5 LYS CD . 17005 1 37 . 1 1 5 5 LYS CG C 13 24.492 0.057 . 1 . . . . 5 LYS CG . 17005 1 38 . 1 1 5 5 LYS N N 15 121.757 0.121 . 1 . . . . 5 LYS N . 17005 1 39 . 1 1 6 6 VAL H H 1 8.277 0.011 . 1 . . . . 6 VAL H . 17005 1 40 . 1 1 6 6 VAL HA H 1 4.260 0.028 . 1 . . . . 6 VAL HA . 17005 1 41 . 1 1 6 6 VAL HB H 1 2.027 0.001 . 1 . . . . 6 VAL HB . 17005 1 42 . 1 1 6 6 VAL HG11 H 1 0.989 0.036 . 1 . . . . 6 VAL QQG . 17005 1 43 . 1 1 6 6 VAL HG12 H 1 0.989 0.036 . 1 . . . . 6 VAL QQG . 17005 1 44 . 1 1 6 6 VAL HG13 H 1 0.989 0.036 . 1 . . . . 6 VAL QQG . 17005 1 45 . 1 1 6 6 VAL HG21 H 1 0.989 0.036 . 1 . . . . 6 VAL QQG . 17005 1 46 . 1 1 6 6 VAL HG22 H 1 0.989 0.036 . 1 . . . . 6 VAL QQG . 17005 1 47 . 1 1 6 6 VAL HG23 H 1 0.989 0.036 . 1 . . . . 6 VAL QQG . 17005 1 48 . 1 1 6 6 VAL C C 13 175.097 0.000 . 1 . . . . 6 VAL C . 17005 1 49 . 1 1 6 6 VAL CA C 13 61.959 0.011 . 1 . . . . 6 VAL CA . 17005 1 50 . 1 1 6 6 VAL CB C 13 33.131 0.000 . 1 . . . . 6 VAL CB . 17005 1 51 . 1 1 6 6 VAL CG2 C 13 21.302 0.000 . 2 . . . . 6 VAL CG2 . 17005 1 52 . 1 1 6 6 VAL N N 15 122.633 0.121 . 1 . . . . 6 VAL N . 17005 1 53 . 1 1 7 7 CYS HA H 1 4.521 0.017 . 1 . . . . 7 CYS HA . 17005 1 54 . 1 1 7 7 CYS HB2 H 1 2.753 0.013 . 2 . . . . 7 CYS QB . 17005 1 55 . 1 1 7 7 CYS HB3 H 1 2.753 0.013 . 2 . . . . 7 CYS QB . 17005 1 56 . 1 1 7 7 CYS C C 13 176.559 0.000 . 1 . . . . 7 CYS C . 17005 1 57 . 1 1 7 7 CYS CA C 13 54.892 0.007 . 1 . . . . 7 CYS CA . 17005 1 58 . 1 1 7 7 CYS CB C 13 41.433 0.097 . 1 . . . . 7 CYS CB . 17005 1 59 . 1 1 8 8 GLY H H 1 8.407 0.011 . 1 . . . . 8 GLY H . 17005 1 60 . 1 1 8 8 GLY HA2 H 1 3.938 0.015 . 2 . . . . 8 GLY QA . 17005 1 61 . 1 1 8 8 GLY HA3 H 1 3.938 0.015 . 2 . . . . 8 GLY QA . 17005 1 62 . 1 1 8 8 GLY C C 13 174.900 0.000 . 1 . . . . 8 GLY C . 17005 1 63 . 1 1 8 8 GLY CA C 13 45.857 0.000 . 1 . . . . 8 GLY CA . 17005 1 64 . 1 1 8 8 GLY N N 15 113.806 0.038 . 1 . . . . 8 GLY N . 17005 1 65 . 1 1 9 9 LEU HA H 1 4.469 0.024 . 1 . . . . 9 LEU HA . 17005 1 66 . 1 1 9 9 LEU HB2 H 1 2.027 0.008 . 2 . . . . 9 LEU HB2 . 17005 1 67 . 1 1 9 9 LEU HB3 H 1 1.178 0.017 . 2 . . . . 9 LEU HB3 . 17005 1 68 . 1 1 9 9 LEU HD11 H 1 0.910 0.004 . 1 . . . . 9 LEU QD1 . 17005 1 69 . 1 1 9 9 LEU HD12 H 1 0.910 0.004 . 1 . . . . 9 LEU QD1 . 17005 1 70 . 1 1 9 9 LEU HD13 H 1 0.910 0.004 . 1 . . . . 9 LEU QD1 . 17005 1 71 . 1 1 9 9 LEU HD21 H 1 0.778 0.000 . 1 . . . . 9 LEU QD2 . 17005 1 72 . 1 1 9 9 LEU HD22 H 1 0.778 0.000 . 1 . . . . 9 LEU QD2 . 17005 1 73 . 1 1 9 9 LEU HD23 H 1 0.778 0.000 . 1 . . . . 9 LEU QD2 . 17005 1 74 . 1 1 9 9 LEU HG H 1 1.990 0.002 . 1 . . . . 9 LEU HG . 17005 1 75 . 1 1 9 9 LEU C C 13 177.752 0.003 . 1 . . . . 9 LEU C . 17005 1 76 . 1 1 9 9 LEU CA C 13 54.834 0.030 . 1 . . . . 9 LEU CA . 17005 1 77 . 1 1 9 9 LEU CB C 13 44.394 0.084 . 1 . . . . 9 LEU CB . 17005 1 78 . 1 1 9 9 LEU CD1 C 13 23.166 0.051 . 2 . . . . 9 LEU CD1 . 17005 1 79 . 1 1 9 9 LEU CD2 C 13 27.648 0.037 . 2 . . . . 9 LEU CD2 . 17005 1 80 . 1 1 9 9 LEU CG C 13 26.858 0.035 . 1 . . . . 9 LEU CG . 17005 1 81 . 1 1 10 10 THR H H 1 9.169 0.007 . 1 . . . . 10 THR H . 17005 1 82 . 1 1 10 10 THR HA H 1 4.412 0.011 . 1 . . . . 10 THR HA . 17005 1 83 . 1 1 10 10 THR HB H 1 4.251 0.011 . 1 . . . . 10 THR HB . 17005 1 84 . 1 1 10 10 THR HG21 H 1 1.022 0.006 . 1 . . . . 10 THR QG2 . 17005 1 85 . 1 1 10 10 THR HG22 H 1 1.022 0.006 . 1 . . . . 10 THR QG2 . 17005 1 86 . 1 1 10 10 THR HG23 H 1 1.022 0.006 . 1 . . . . 10 THR QG2 . 17005 1 87 . 1 1 10 10 THR C C 13 174.100 0.043 . 1 . . . . 10 THR C . 17005 1 88 . 1 1 10 10 THR CA C 13 61.193 0.028 . 1 . . . . 10 THR CA . 17005 1 89 . 1 1 10 10 THR CB C 13 70.571 0.081 . 1 . . . . 10 THR CB . 17005 1 90 . 1 1 10 10 THR CG2 C 13 21.879 0.072 . 1 . . . . 10 THR CG2 . 17005 1 91 . 1 1 10 10 THR N N 15 108.966 0.037 . 1 . . . . 10 THR N . 17005 1 92 . 1 1 11 11 ARG H H 1 7.314 0.003 . 1 . . . . 11 ARG H . 17005 1 93 . 1 1 11 11 ARG HA H 1 4.845 0.012 . 1 . . . . 11 ARG HA . 17005 1 94 . 1 1 11 11 ARG HB2 H 1 2.075 0.013 . 2 . . . . 11 ARG HB2 . 17005 1 95 . 1 1 11 11 ARG HB3 H 1 1.813 0.014 . 2 . . . . 11 ARG HB3 . 17005 1 96 . 1 1 11 11 ARG HD2 H 1 3.252 0.004 . 2 . . . . 11 ARG HD2 . 17005 1 97 . 1 1 11 11 ARG HD3 H 1 3.174 0.015 . 2 . . . . 11 ARG HD3 . 17005 1 98 . 1 1 11 11 ARG HG2 H 1 1.727 0.015 . 2 . . . . 11 ARG QG . 17005 1 99 . 1 1 11 11 ARG HG3 H 1 1.727 0.015 . 2 . . . . 11 ARG QG . 17005 1 100 . 1 1 11 11 ARG C C 13 177.644 0.025 . 1 . . . . 11 ARG C . 17005 1 101 . 1 1 11 11 ARG CA C 13 54.277 0.037 . 1 . . . . 11 ARG CA . 17005 1 102 . 1 1 11 11 ARG CB C 13 34.122 0.043 . 1 . . . . 11 ARG CB . 17005 1 103 . 1 1 11 11 ARG CD C 13 43.632 0.075 . 1 . . . . 11 ARG CD . 17005 1 104 . 1 1 11 11 ARG CG C 13 26.200 0.057 . 1 . . . . 11 ARG CG . 17005 1 105 . 1 1 11 11 ARG N N 15 117.808 0.036 . 1 . . . . 11 ARG N . 17005 1 106 . 1 1 12 12 GLY H H 1 10.055 0.007 . 1 . . . . 12 GLY H . 17005 1 107 . 1 1 12 12 GLY HA2 H 1 4.112 0.015 . 2 . . . . 12 GLY HA2 . 17005 1 108 . 1 1 12 12 GLY HA3 H 1 4.803 0.009 . 2 . . . . 12 GLY HA3 . 17005 1 109 . 1 1 12 12 GLY C C 13 176.046 0.031 . 1 . . . . 12 GLY C . 17005 1 110 . 1 1 12 12 GLY CA C 13 48.248 0.068 . 1 . . . . 12 GLY CA . 17005 1 111 . 1 1 12 12 GLY N N 15 115.680 0.052 . 1 . . . . 12 GLY N . 17005 1 112 . 1 1 13 13 GLN H H 1 9.192 0.007 . 1 . . . . 13 GLN H . 17005 1 113 . 1 1 13 13 GLN HA H 1 4.154 0.010 . 1 . . . . 13 GLN HA . 17005 1 114 . 1 1 13 13 GLN HB2 H 1 2.075 0.004 . 2 . . . . 13 GLN HB2 . 17005 1 115 . 1 1 13 13 GLN HB3 H 1 1.998 0.013 . 2 . . . . 13 GLN HB3 . 17005 1 116 . 1 1 13 13 GLN HE21 H 1 6.940 0.004 . 2 . . . . 13 GLN HE21 . 17005 1 117 . 1 1 13 13 GLN HE22 H 1 7.660 0.005 . 2 . . . . 13 GLN HE22 . 17005 1 118 . 1 1 13 13 GLN HG2 H 1 2.400 0.016 . 2 . . . . 13 GLN QG . 17005 1 119 . 1 1 13 13 GLN HG3 H 1 2.400 0.016 . 2 . . . . 13 GLN QG . 17005 1 120 . 1 1 13 13 GLN C C 13 178.492 0.010 . 1 . . . . 13 GLN C . 17005 1 121 . 1 1 13 13 GLN CA C 13 59.225 0.065 . 1 . . . . 13 GLN CA . 17005 1 122 . 1 1 13 13 GLN CB C 13 28.482 0.074 . 1 . . . . 13 GLN CB . 17005 1 123 . 1 1 13 13 GLN CG C 13 33.628 0.045 . 1 . . . . 13 GLN CG . 17005 1 124 . 1 1 13 13 GLN N N 15 118.670 0.049 . 1 . . . . 13 GLN N . 17005 1 125 . 1 1 13 13 GLN NE2 N 15 112.342 0.042 . 1 . . . . 13 GLN NE2 . 17005 1 126 . 1 1 14 14 ASP H H 1 7.233 0.003 . 1 . . . . 14 ASP H . 17005 1 127 . 1 1 14 14 ASP HA H 1 4.624 0.007 . 1 . . . . 14 ASP HA . 17005 1 128 . 1 1 14 14 ASP HB2 H 1 2.938 0.015 . 2 . . . . 14 ASP HB2 . 17005 1 129 . 1 1 14 14 ASP HB3 H 1 2.918 0.005 . 2 . . . . 14 ASP HB3 . 17005 1 130 . 1 1 14 14 ASP C C 13 178.510 0.030 . 1 . . . . 14 ASP C . 17005 1 131 . 1 1 14 14 ASP CA C 13 56.653 0.035 . 1 . . . . 14 ASP CA . 17005 1 132 . 1 1 14 14 ASP CB C 13 41.119 0.033 . 1 . . . . 14 ASP CB . 17005 1 133 . 1 1 14 14 ASP N N 15 118.738 0.041 . 1 . . . . 14 ASP N . 17005 1 134 . 1 1 15 15 ALA H H 1 7.544 0.006 . 1 . . . . 15 ALA H . 17005 1 135 . 1 1 15 15 ALA HA H 1 4.078 0.010 . 1 . . . . 15 ALA HA . 17005 1 136 . 1 1 15 15 ALA HB1 H 1 1.751 0.005 . 1 . . . . 15 ALA QB . 17005 1 137 . 1 1 15 15 ALA HB2 H 1 1.751 0.005 . 1 . . . . 15 ALA QB . 17005 1 138 . 1 1 15 15 ALA HB3 H 1 1.751 0.005 . 1 . . . . 15 ALA QB . 17005 1 139 . 1 1 15 15 ALA C C 13 178.476 0.001 . 1 . . . . 15 ALA C . 17005 1 140 . 1 1 15 15 ALA CA C 13 55.400 0.017 . 1 . . . . 15 ALA CA . 17005 1 141 . 1 1 15 15 ALA CB C 13 18.981 0.024 . 1 . . . . 15 ALA CB . 17005 1 142 . 1 1 15 15 ALA N N 15 126.449 0.037 . 1 . . . . 15 ALA N . 17005 1 143 . 1 1 16 16 LYS H H 1 8.350 0.004 . 1 . . . . 16 LYS H . 17005 1 144 . 1 1 16 16 LYS HA H 1 3.993 0.011 . 1 . . . . 16 LYS HA . 17005 1 145 . 1 1 16 16 LYS HB2 H 1 1.889 0.008 . 2 . . . . 16 LYS HB2 . 17005 1 146 . 1 1 16 16 LYS HB3 H 1 2.021 0.010 . 2 . . . . 16 LYS HB3 . 17005 1 147 . 1 1 16 16 LYS HD2 H 1 1.749 0.017 . 2 . . . . 16 LYS QD . 17005 1 148 . 1 1 16 16 LYS HD3 H 1 1.749 0.017 . 2 . . . . 16 LYS QD . 17005 1 149 . 1 1 16 16 LYS HE2 H 1 3.204 0.003 . 2 . . . . 16 LYS HE2 . 17005 1 150 . 1 1 16 16 LYS HE3 H 1 3.141 0.001 . 2 . . . . 16 LYS HE3 . 17005 1 151 . 1 1 16 16 LYS HG2 H 1 1.593 0.006 . 2 . . . . 16 LYS QG . 17005 1 152 . 1 1 16 16 LYS HG3 H 1 1.593 0.006 . 2 . . . . 16 LYS QG . 17005 1 153 . 1 1 16 16 LYS C C 13 177.540 0.012 . 1 . . . . 16 LYS C . 17005 1 154 . 1 1 16 16 LYS CA C 13 59.305 0.067 . 1 . . . . 16 LYS CA . 17005 1 155 . 1 1 16 16 LYS CB C 13 32.297 0.063 . 1 . . . . 16 LYS CB . 17005 1 156 . 1 1 16 16 LYS CD C 13 28.132 0.045 . 1 . . . . 16 LYS CD . 17005 1 157 . 1 1 16 16 LYS CE C 13 45.328 0.000 . 1 . . . . 16 LYS CE . 17005 1 158 . 1 1 16 16 LYS CG C 13 24.846 0.062 . 1 . . . . 16 LYS CG . 17005 1 159 . 1 1 16 16 LYS N N 15 118.451 0.031 . 1 . . . . 16 LYS N . 17005 1 160 . 1 1 17 17 ALA H H 1 7.895 0.005 . 1 . . . . 17 ALA H . 17005 1 161 . 1 1 17 17 ALA HA H 1 4.254 0.010 . 1 . . . . 17 ALA HA . 17005 1 162 . 1 1 17 17 ALA HB1 H 1 1.587 0.008 . 1 . . . . 17 ALA QB . 17005 1 163 . 1 1 17 17 ALA HB2 H 1 1.587 0.008 . 1 . . . . 17 ALA QB . 17005 1 164 . 1 1 17 17 ALA HB3 H 1 1.587 0.008 . 1 . . . . 17 ALA QB . 17005 1 165 . 1 1 17 17 ALA C C 13 180.775 0.003 . 1 . . . . 17 ALA C . 17005 1 166 . 1 1 17 17 ALA CA C 13 55.188 0.042 . 1 . . . . 17 ALA CA . 17005 1 167 . 1 1 17 17 ALA CB C 13 17.961 0.039 . 1 . . . . 17 ALA CB . 17005 1 168 . 1 1 17 17 ALA N N 15 120.122 0.038 . 1 . . . . 17 ALA N . 17005 1 169 . 1 1 18 18 ALA H H 1 7.824 0.004 . 1 . . . . 18 ALA H . 17005 1 170 . 1 1 18 18 ALA HA H 1 4.199 0.006 . 1 . . . . 18 ALA HA . 17005 1 171 . 1 1 18 18 ALA HB1 H 1 1.506 0.008 . 1 . . . . 18 ALA QB . 17005 1 172 . 1 1 18 18 ALA HB2 H 1 1.506 0.008 . 1 . . . . 18 ALA QB . 17005 1 173 . 1 1 18 18 ALA HB3 H 1 1.506 0.008 . 1 . . . . 18 ALA QB . 17005 1 174 . 1 1 18 18 ALA C C 13 179.581 0.018 . 1 . . . . 18 ALA C . 17005 1 175 . 1 1 18 18 ALA CA C 13 55.064 0.027 . 1 . . . . 18 ALA CA . 17005 1 176 . 1 1 18 18 ALA CB C 13 17.369 0.067 . 1 . . . . 18 ALA CB . 17005 1 177 . 1 1 18 18 ALA N N 15 121.070 0.038 . 1 . . . . 18 ALA N . 17005 1 178 . 1 1 19 19 TYR H H 1 8.501 0.006 . 1 . . . . 19 TYR H . 17005 1 179 . 1 1 19 19 TYR HA H 1 4.181 0.012 . 1 . . . . 19 TYR HA . 17005 1 180 . 1 1 19 19 TYR HB2 H 1 2.869 0.012 . 2 . . . . 19 TYR HB2 . 17005 1 181 . 1 1 19 19 TYR HB3 H 1 3.206 0.007 . 2 . . . . 19 TYR HB3 . 17005 1 182 . 1 1 19 19 TYR HD1 H 1 7.133 0.004 . 3 . . . . 19 TYR QD . 17005 1 183 . 1 1 19 19 TYR HD2 H 1 7.133 0.004 . 3 . . . . 19 TYR QD . 17005 1 184 . 1 1 19 19 TYR HE1 H 1 6.860 0.006 . 3 . . . . 19 TYR QE . 17005 1 185 . 1 1 19 19 TYR HE2 H 1 6.860 0.006 . 3 . . . . 19 TYR QE . 17005 1 186 . 1 1 19 19 TYR C C 13 179.818 0.049 . 1 . . . . 19 TYR C . 17005 1 187 . 1 1 19 19 TYR CA C 13 61.491 0.053 . 1 . . . . 19 TYR CA . 17005 1 188 . 1 1 19 19 TYR CB C 13 39.265 0.068 . 1 . . . . 19 TYR CB . 17005 1 189 . 1 1 19 19 TYR N N 15 120.800 0.045 . 1 . . . . 19 TYR N . 17005 1 190 . 1 1 20 20 ASP H H 1 9.162 0.007 . 1 . . . . 20 ASP H . 17005 1 191 . 1 1 20 20 ASP HA H 1 4.268 0.010 . 1 . . . . 20 ASP HA . 17005 1 192 . 1 1 20 20 ASP HB2 H 1 2.807 0.006 . 2 . . . . 20 ASP HB2 . 17005 1 193 . 1 1 20 20 ASP HB3 H 1 2.708 0.014 . 2 . . . . 20 ASP HB3 . 17005 1 194 . 1 1 20 20 ASP C C 13 177.308 0.014 . 1 . . . . 20 ASP C . 17005 1 195 . 1 1 20 20 ASP CA C 13 57.022 0.020 . 1 . . . . 20 ASP CA . 17005 1 196 . 1 1 20 20 ASP CB C 13 39.766 0.036 . 1 . . . . 20 ASP CB . 17005 1 197 . 1 1 20 20 ASP N N 15 122.883 0.043 . 1 . . . . 20 ASP N . 17005 1 198 . 1 1 21 21 ALA H H 1 7.508 0.004 . 1 . . . . 21 ALA H . 17005 1 199 . 1 1 21 21 ALA HA H 1 4.445 0.021 . 1 . . . . 21 ALA HA . 17005 1 200 . 1 1 21 21 ALA HB1 H 1 1.555 0.010 . 1 . . . . 21 ALA QB . 17005 1 201 . 1 1 21 21 ALA HB2 H 1 1.555 0.010 . 1 . . . . 21 ALA QB . 17005 1 202 . 1 1 21 21 ALA HB3 H 1 1.555 0.010 . 1 . . . . 21 ALA QB . 17005 1 203 . 1 1 21 21 ALA C C 13 177.755 0.012 . 1 . . . . 21 ALA C . 17005 1 204 . 1 1 21 21 ALA CA C 13 52.036 0.041 . 1 . . . . 21 ALA CA . 17005 1 205 . 1 1 21 21 ALA CB C 13 18.720 0.017 . 1 . . . . 21 ALA CB . 17005 1 206 . 1 1 21 21 ALA N N 15 120.514 0.040 . 1 . . . . 21 ALA N . 17005 1 207 . 1 1 22 22 GLY H H 1 7.758 0.004 . 1 . . . . 22 GLY H . 17005 1 208 . 1 1 22 22 GLY HA2 H 1 4.244 0.005 . 2 . . . . 22 GLY HA2 . 17005 1 209 . 1 1 22 22 GLY HA3 H 1 3.652 0.006 . 2 . . . . 22 GLY HA3 . 17005 1 210 . 1 1 22 22 GLY C C 13 174.856 0.004 . 1 . . . . 22 GLY C . 17005 1 211 . 1 1 22 22 GLY CA C 13 45.237 0.040 . 1 . . . . 22 GLY CA . 17005 1 212 . 1 1 22 22 GLY N N 15 106.804 0.043 . 1 . . . . 22 GLY N . 17005 1 213 . 1 1 23 23 ALA H H 1 8.043 0.005 . 1 . . . . 23 ALA H . 17005 1 214 . 1 1 23 23 ALA HA H 1 4.127 0.030 . 1 . . . . 23 ALA HA . 17005 1 215 . 1 1 23 23 ALA HB1 H 1 1.406 0.003 . 1 . . . . 23 ALA QB . 17005 1 216 . 1 1 23 23 ALA HB2 H 1 1.406 0.003 . 1 . . . . 23 ALA QB . 17005 1 217 . 1 1 23 23 ALA HB3 H 1 1.406 0.003 . 1 . . . . 23 ALA QB . 17005 1 218 . 1 1 23 23 ALA C C 13 175.954 0.000 . 1 . . . . 23 ALA C . 17005 1 219 . 1 1 23 23 ALA CA C 13 53.499 0.015 . 1 . . . . 23 ALA CA . 17005 1 220 . 1 1 23 23 ALA CB C 13 18.944 0.012 . 1 . . . . 23 ALA CB . 17005 1 221 . 1 1 23 23 ALA N N 15 123.241 0.040 . 1 . . . . 23 ALA N . 17005 1 222 . 1 1 24 24 ILE HA H 1 4.072 0.071 . 1 . . . . 24 ILE HA . 17005 1 223 . 1 1 24 24 ILE HB H 1 1.567 0.004 . 1 . . . . 24 ILE HB . 17005 1 224 . 1 1 24 24 ILE HD11 H 1 0.783 0.002 . 1 . . . . 24 ILE QD1 . 17005 1 225 . 1 1 24 24 ILE HD12 H 1 0.783 0.002 . 1 . . . . 24 ILE QD1 . 17005 1 226 . 1 1 24 24 ILE HD13 H 1 0.783 0.002 . 1 . . . . 24 ILE QD1 . 17005 1 227 . 1 1 24 24 ILE HG12 H 1 1.398 0.002 . 2 . . . . 24 ILE HG12 . 17005 1 228 . 1 1 24 24 ILE HG13 H 1 1.201 0.026 . 2 . . . . 24 ILE HG13 . 17005 1 229 . 1 1 24 24 ILE HG21 H 1 0.304 0.002 . 1 . . . . 24 ILE QG2 . 17005 1 230 . 1 1 24 24 ILE HG22 H 1 0.304 0.002 . 1 . . . . 24 ILE QG2 . 17005 1 231 . 1 1 24 24 ILE HG23 H 1 0.304 0.002 . 1 . . . . 24 ILE QG2 . 17005 1 232 . 1 1 24 24 ILE C C 13 176.021 0.000 . 1 . . . . 24 ILE C . 17005 1 233 . 1 1 24 24 ILE CD1 C 13 12.058 0.047 . 1 . . . . 24 ILE CD1 . 17005 1 234 . 1 1 24 24 ILE CG2 C 13 16.744 0.031 . 1 . . . . 24 ILE CG2 . 17005 1 235 . 1 1 25 25 TYR H H 1 7.089 0.013 . 1 . . . . 25 TYR H . 17005 1 236 . 1 1 25 25 TYR HA H 1 5.798 0.027 . 1 . . . . 25 TYR HA . 17005 1 237 . 1 1 25 25 TYR HB2 H 1 2.770 0.013 . 2 . . . . 25 TYR HB2 . 17005 1 238 . 1 1 25 25 TYR HB3 H 1 2.992 0.008 . 2 . . . . 25 TYR HB3 . 17005 1 239 . 1 1 25 25 TYR HD1 H 1 7.132 0.006 . 3 . . . . 25 TYR QD . 17005 1 240 . 1 1 25 25 TYR HD2 H 1 7.132 0.006 . 3 . . . . 25 TYR QD . 17005 1 241 . 1 1 25 25 TYR HE1 H 1 6.809 0.003 . 3 . . . . 25 TYR QE . 17005 1 242 . 1 1 25 25 TYR HE2 H 1 6.809 0.003 . 3 . . . . 25 TYR QE . 17005 1 243 . 1 1 25 25 TYR C C 13 175.760 0.017 . 1 . . . . 25 TYR C . 17005 1 244 . 1 1 25 25 TYR CA C 13 56.066 0.002 . 1 . . . . 25 TYR CA . 17005 1 245 . 1 1 25 25 TYR CB C 13 42.106 0.033 . 1 . . . . 25 TYR CB . 17005 1 246 . 1 1 25 25 TYR N N 15 115.550 0.086 . 1 . . . . 25 TYR N . 17005 1 247 . 1 1 26 26 GLY H H 1 8.245 0.006 . 1 . . . . 26 GLY H . 17005 1 248 . 1 1 26 26 GLY HA2 H 1 4.753 0.028 . 2 . . . . 26 GLY HA2 . 17005 1 249 . 1 1 26 26 GLY HA3 H 1 3.126 0.024 . 2 . . . . 26 GLY HA3 . 17005 1 250 . 1 1 26 26 GLY C C 13 171.757 0.009 . 1 . . . . 26 GLY C . 17005 1 251 . 1 1 26 26 GLY CA C 13 44.703 0.029 . 1 . . . . 26 GLY CA . 17005 1 252 . 1 1 26 26 GLY N N 15 106.957 0.053 . 1 . . . . 26 GLY N . 17005 1 253 . 1 1 27 27 GLY H H 1 8.933 0.013 . 1 . . . . 27 GLY H . 17005 1 254 . 1 1 27 27 GLY HA2 H 1 4.973 0.002 . 2 . . . . 27 GLY HA2 . 17005 1 255 . 1 1 27 27 GLY HA3 H 1 3.581 0.002 . 2 . . . . 27 GLY HA3 . 17005 1 256 . 1 1 27 27 GLY C C 13 171.651 0.036 . 1 . . . . 27 GLY C . 17005 1 257 . 1 1 27 27 GLY CA C 13 45.209 0.036 . 1 . . . . 27 GLY CA . 17005 1 258 . 1 1 27 27 GLY N N 15 113.281 0.046 . 1 . . . . 27 GLY N . 17005 1 259 . 1 1 28 28 LEU H H 1 8.909 0.009 . 1 . . . . 28 LEU H . 17005 1 260 . 1 1 28 28 LEU HA H 1 4.543 0.082 . 1 . . . . 28 LEU HA . 17005 1 261 . 1 1 28 28 LEU HB2 H 1 1.600 0.011 . 2 . . . . 28 LEU HB2 . 17005 1 262 . 1 1 28 28 LEU HB3 H 1 0.710 0.012 . 2 . . . . 28 LEU HB3 . 17005 1 263 . 1 1 28 28 LEU HD11 H 1 0.832 0.013 . 1 . . . . 28 LEU QD1 . 17005 1 264 . 1 1 28 28 LEU HD12 H 1 0.832 0.013 . 1 . . . . 28 LEU QD1 . 17005 1 265 . 1 1 28 28 LEU HD13 H 1 0.832 0.013 . 1 . . . . 28 LEU QD1 . 17005 1 266 . 1 1 28 28 LEU HD21 H 1 0.866 0.000 . 1 . . . . 28 LEU QD2 . 17005 1 267 . 1 1 28 28 LEU HD22 H 1 0.866 0.000 . 1 . . . . 28 LEU QD2 . 17005 1 268 . 1 1 28 28 LEU HD23 H 1 0.866 0.000 . 1 . . . . 28 LEU QD2 . 17005 1 269 . 1 1 28 28 LEU C C 13 173.765 0.012 . 1 . . . . 28 LEU C . 17005 1 270 . 1 1 28 28 LEU CA C 13 52.755 0.043 . 1 . . . . 28 LEU CA . 17005 1 271 . 1 1 28 28 LEU CB C 13 44.652 0.036 . 1 . . . . 28 LEU CB . 17005 1 272 . 1 1 28 28 LEU CD1 C 13 23.102 0.022 . 2 . . . . 28 LEU CD1 . 17005 1 273 . 1 1 28 28 LEU CD2 C 13 23.078 0.000 . 2 . . . . 28 LEU CD2 . 17005 1 274 . 1 1 28 28 LEU CG C 13 26.646 0.023 . 1 . . . . 28 LEU CG . 17005 1 275 . 1 1 28 28 LEU N N 15 125.503 0.076 . 1 . . . . 28 LEU N . 17005 1 276 . 1 1 29 29 ILE H H 1 9.293 0.006 . 1 . . . . 29 ILE H . 17005 1 277 . 1 1 29 29 ILE HA H 1 3.678 0.008 . 1 . . . . 29 ILE HA . 17005 1 278 . 1 1 29 29 ILE HB H 1 1.622 0.008 . 1 . . . . 29 ILE HB . 17005 1 279 . 1 1 29 29 ILE HD11 H 1 0.648 0.009 . 1 . . . . 29 ILE QD1 . 17005 1 280 . 1 1 29 29 ILE HD12 H 1 0.648 0.009 . 1 . . . . 29 ILE QD1 . 17005 1 281 . 1 1 29 29 ILE HD13 H 1 0.648 0.009 . 1 . . . . 29 ILE QD1 . 17005 1 282 . 1 1 29 29 ILE HG12 H 1 1.329 0.008 . 2 . . . . 29 ILE HG12 . 17005 1 283 . 1 1 29 29 ILE HG13 H 1 0.926 0.005 . 2 . . . . 29 ILE HG13 . 17005 1 284 . 1 1 29 29 ILE HG21 H 1 0.820 0.014 . 1 . . . . 29 ILE QG2 . 17005 1 285 . 1 1 29 29 ILE HG22 H 1 0.820 0.014 . 1 . . . . 29 ILE QG2 . 17005 1 286 . 1 1 29 29 ILE HG23 H 1 0.820 0.014 . 1 . . . . 29 ILE QG2 . 17005 1 287 . 1 1 29 29 ILE C C 13 173.463 0.010 . 1 . . . . 29 ILE C . 17005 1 288 . 1 1 29 29 ILE CA C 13 61.510 0.040 . 1 . . . . 29 ILE CA . 17005 1 289 . 1 1 29 29 ILE CB C 13 36.590 0.063 . 1 . . . . 29 ILE CB . 17005 1 290 . 1 1 29 29 ILE CD1 C 13 12.422 0.046 . 1 . . . . 29 ILE CD1 . 17005 1 291 . 1 1 29 29 ILE CG1 C 13 27.632 0.076 . 1 . . . . 29 ILE CG1 . 17005 1 292 . 1 1 29 29 ILE CG2 C 13 18.618 0.024 . 1 . . . . 29 ILE CG2 . 17005 1 293 . 1 1 29 29 ILE N N 15 124.067 0.041 . 1 . . . . 29 ILE N . 17005 1 294 . 1 1 30 30 PHE H H 1 8.321 0.004 . 1 . . . . 30 PHE H . 17005 1 295 . 1 1 30 30 PHE HA H 1 5.037 0.008 . 1 . . . . 30 PHE HA . 17005 1 296 . 1 1 30 30 PHE HB2 H 1 3.254 0.006 . 2 . . . . 30 PHE HB2 . 17005 1 297 . 1 1 30 30 PHE HB3 H 1 1.840 0.009 . 2 . . . . 30 PHE HB3 . 17005 1 298 . 1 1 30 30 PHE HD1 H 1 6.673 0.003 . 3 . . . . 30 PHE QD . 17005 1 299 . 1 1 30 30 PHE HD2 H 1 6.673 0.003 . 3 . . . . 30 PHE QD . 17005 1 300 . 1 1 30 30 PHE HE1 H 1 6.697 0.000 . 3 . . . . 30 PHE QE . 17005 1 301 . 1 1 30 30 PHE HE2 H 1 6.697 0.000 . 3 . . . . 30 PHE QE . 17005 1 302 . 1 1 30 30 PHE HZ H 1 6.443 0.002 . 1 . . . . 30 PHE HZ . 17005 1 303 . 1 1 30 30 PHE C C 13 175.820 0.020 . 1 . . . . 30 PHE C . 17005 1 304 . 1 1 30 30 PHE CA C 13 57.802 0.050 . 1 . . . . 30 PHE CA . 17005 1 305 . 1 1 30 30 PHE CB C 13 38.487 0.058 . 1 . . . . 30 PHE CB . 17005 1 306 . 1 1 30 30 PHE N N 15 124.137 0.039 . 1 . . . . 30 PHE N . 17005 1 307 . 1 1 31 31 VAL H H 1 6.673 0.005 . 1 . . . . 31 VAL H . 17005 1 308 . 1 1 31 31 VAL HA H 1 4.149 0.006 . 1 . . . . 31 VAL HA . 17005 1 309 . 1 1 31 31 VAL HB H 1 1.790 0.008 . 1 . . . . 31 VAL HB . 17005 1 310 . 1 1 31 31 VAL HG11 H 1 0.992 0.005 . 1 . . . . 31 VAL QG1 . 17005 1 311 . 1 1 31 31 VAL HG12 H 1 0.992 0.005 . 1 . . . . 31 VAL QG1 . 17005 1 312 . 1 1 31 31 VAL HG13 H 1 0.992 0.005 . 1 . . . . 31 VAL QG1 . 17005 1 313 . 1 1 31 31 VAL HG21 H 1 0.902 0.011 . 1 . . . . 31 VAL QG2 . 17005 1 314 . 1 1 31 31 VAL HG22 H 1 0.902 0.011 . 1 . . . . 31 VAL QG2 . 17005 1 315 . 1 1 31 31 VAL HG23 H 1 0.902 0.011 . 1 . . . . 31 VAL QG2 . 17005 1 316 . 1 1 31 31 VAL C C 13 176.642 0.006 . 1 . . . . 31 VAL C . 17005 1 317 . 1 1 31 31 VAL CA C 13 62.639 0.020 . 1 . . . . 31 VAL CA . 17005 1 318 . 1 1 31 31 VAL CB C 13 32.207 0.028 . 1 . . . . 31 VAL CB . 17005 1 319 . 1 1 31 31 VAL CG1 C 13 21.144 0.037 . 2 . . . . 31 VAL CG1 . 17005 1 320 . 1 1 31 31 VAL CG2 C 13 21.025 0.081 . 2 . . . . 31 VAL CG2 . 17005 1 321 . 1 1 31 31 VAL N N 15 122.689 0.038 . 1 . . . . 31 VAL N . 17005 1 322 . 1 1 32 32 ALA H H 1 9.114 0.003 . 1 . . . . 32 ALA H . 17005 1 323 . 1 1 32 32 ALA HA H 1 4.542 0.009 . 1 . . . . 32 ALA HA . 17005 1 324 . 1 1 32 32 ALA HB1 H 1 1.603 0.007 . 1 . . . . 32 ALA QB . 17005 1 325 . 1 1 32 32 ALA HB2 H 1 1.603 0.007 . 1 . . . . 32 ALA QB . 17005 1 326 . 1 1 32 32 ALA HB3 H 1 1.603 0.007 . 1 . . . . 32 ALA QB . 17005 1 327 . 1 1 32 32 ALA C C 13 178.504 0.007 . 1 . . . . 32 ALA C . 17005 1 328 . 1 1 32 32 ALA CA C 13 55.367 0.042 . 1 . . . . 32 ALA CA . 17005 1 329 . 1 1 32 32 ALA CB C 13 18.965 0.047 . 1 . . . . 32 ALA CB . 17005 1 330 . 1 1 32 32 ALA N N 15 131.676 0.030 . 1 . . . . 32 ALA N . 17005 1 331 . 1 1 33 33 THR H H 1 7.175 0.015 . 1 . . . . 33 THR H . 17005 1 332 . 1 1 33 33 THR HA H 1 4.211 0.007 . 1 . . . . 33 THR HA . 17005 1 333 . 1 1 33 33 THR HB H 1 4.494 0.011 . 1 . . . . 33 THR HB . 17005 1 334 . 1 1 33 33 THR HG21 H 1 1.242 0.006 . 1 . . . . 33 THR QG2 . 17005 1 335 . 1 1 33 33 THR HG22 H 1 1.242 0.006 . 1 . . . . 33 THR QG2 . 17005 1 336 . 1 1 33 33 THR HG23 H 1 1.242 0.006 . 1 . . . . 33 THR QG2 . 17005 1 337 . 1 1 33 33 THR C C 13 175.245 0.012 . 1 . . . . 33 THR C . 17005 1 338 . 1 1 33 33 THR CA C 13 61.485 0.019 . 1 . . . . 33 THR CA . 17005 1 339 . 1 1 33 33 THR CB C 13 68.768 0.062 . 1 . . . . 33 THR CB . 17005 1 340 . 1 1 33 33 THR CG2 C 13 21.997 0.025 . 1 . . . . 33 THR CG2 . 17005 1 341 . 1 1 33 33 THR N N 15 132.104 0.037 . 1 . . . . 33 THR N . 17005 1 342 . 1 1 34 34 SER H H 1 7.756 0.004 . 1 . . . . 34 SER H . 17005 1 343 . 1 1 34 34 SER HA H 1 4.818 0.009 . 1 . . . . 34 SER HA . 17005 1 344 . 1 1 34 34 SER C C 13 175.989 0.000 . 1 . . . . 34 SER C . 17005 1 345 . 1 1 34 34 SER CA C 13 55.194 0.000 . 1 . . . . 34 SER CA . 17005 1 346 . 1 1 34 34 SER CB C 13 64.354 0.000 . 1 . . . . 34 SER CB . 17005 1 347 . 1 1 34 34 SER N N 15 117.113 0.041 . 1 . . . . 34 SER N . 17005 1 348 . 1 1 35 35 PRO HA H 1 4.570 0.010 . 1 . . . . 35 PRO HA . 17005 1 349 . 1 1 35 35 PRO HB2 H 1 2.428 0.012 . 2 . . . . 35 PRO HB2 . 17005 1 350 . 1 1 35 35 PRO HB3 H 1 1.960 0.009 . 2 . . . . 35 PRO HB3 . 17005 1 351 . 1 1 35 35 PRO HG2 H 1 1.933 0.007 . 2 . . . . 35 PRO HG2 . 17005 1 352 . 1 1 35 35 PRO HG3 H 1 2.079 0.001 . 2 . . . . 35 PRO HG3 . 17005 1 353 . 1 1 35 35 PRO C C 13 177.133 0.006 . 1 . . . . 35 PRO C . 17005 1 354 . 1 1 35 35 PRO CA C 13 64.167 0.031 . 1 . . . . 35 PRO CA . 17005 1 355 . 1 1 35 35 PRO CB C 13 32.137 0.035 . 1 . . . . 35 PRO CB . 17005 1 356 . 1 1 35 35 PRO CD C 13 51.337 0.000 . 1 . . . . 35 PRO CD . 17005 1 357 . 1 1 35 35 PRO CG C 13 27.298 0.085 . 1 . . . . 35 PRO CG . 17005 1 358 . 1 1 36 36 ARG H H 1 8.130 0.006 . 1 . . . . 36 ARG H . 17005 1 359 . 1 1 36 36 ARG HA H 1 4.230 0.011 . 1 . . . . 36 ARG HA . 17005 1 360 . 1 1 36 36 ARG HB2 H 1 1.925 0.013 . 2 . . . . 36 ARG HB2 . 17005 1 361 . 1 1 36 36 ARG HB3 H 1 1.343 0.009 . 2 . . . . 36 ARG HB3 . 17005 1 362 . 1 1 36 36 ARG HD2 H 1 3.143 0.007 . 2 . . . . 36 ARG QD . 17005 1 363 . 1 1 36 36 ARG HD3 H 1 3.143 0.007 . 2 . . . . 36 ARG QD . 17005 1 364 . 1 1 36 36 ARG HG2 H 1 1.536 0.016 . 2 . . . . 36 ARG QG . 17005 1 365 . 1 1 36 36 ARG HG3 H 1 1.536 0.016 . 2 . . . . 36 ARG QG . 17005 1 366 . 1 1 36 36 ARG C C 13 172.761 0.029 . 1 . . . . 36 ARG C . 17005 1 367 . 1 1 36 36 ARG CA C 13 54.196 0.057 . 1 . . . . 36 ARG CA . 17005 1 368 . 1 1 36 36 ARG CB C 13 29.689 0.032 . 1 . . . . 36 ARG CB . 17005 1 369 . 1 1 36 36 ARG CD C 13 42.831 0.040 . 1 . . . . 36 ARG CD . 17005 1 370 . 1 1 36 36 ARG CG C 13 27.514 0.019 . 1 . . . . 36 ARG CG . 17005 1 371 . 1 1 36 36 ARG N N 15 116.994 0.037 . 1 . . . . 36 ARG N . 17005 1 372 . 1 1 37 37 CYS H H 1 7.072 0.005 . 1 . . . . 37 CYS H . 17005 1 373 . 1 1 37 37 CYS HA H 1 4.195 0.009 . 1 . . . . 37 CYS HA . 17005 1 374 . 1 1 37 37 CYS HB2 H 1 3.100 0.009 . 2 . . . . 37 CYS HB2 . 17005 1 375 . 1 1 37 37 CYS HB3 H 1 2.790 0.013 . 2 . . . . 37 CYS HB3 . 17005 1 376 . 1 1 37 37 CYS C C 13 175.219 0.030 . 1 . . . . 37 CYS C . 17005 1 377 . 1 1 37 37 CYS CA C 13 59.215 0.028 . 1 . . . . 37 CYS CA . 17005 1 378 . 1 1 37 37 CYS CB C 13 26.942 0.052 . 1 . . . . 37 CYS CB . 17005 1 379 . 1 1 37 37 CYS N N 15 118.483 0.025 . 1 . . . . 37 CYS N . 17005 1 380 . 1 1 38 38 VAL H H 1 8.363 0.008 . 1 . . . . 38 VAL H . 17005 1 381 . 1 1 38 38 VAL HA H 1 4.892 0.008 . 1 . . . . 38 VAL HA . 17005 1 382 . 1 1 38 38 VAL HB H 1 2.223 0.008 . 1 . . . . 38 VAL HB . 17005 1 383 . 1 1 38 38 VAL HG11 H 1 0.401 0.006 . 1 . . . . 38 VAL QG1 . 17005 1 384 . 1 1 38 38 VAL HG12 H 1 0.401 0.006 . 1 . . . . 38 VAL QG1 . 17005 1 385 . 1 1 38 38 VAL HG13 H 1 0.401 0.006 . 1 . . . . 38 VAL QG1 . 17005 1 386 . 1 1 38 38 VAL HG21 H 1 0.888 0.007 . 1 . . . . 38 VAL QG2 . 17005 1 387 . 1 1 38 38 VAL HG22 H 1 0.888 0.007 . 1 . . . . 38 VAL QG2 . 17005 1 388 . 1 1 38 38 VAL HG23 H 1 0.888 0.007 . 1 . . . . 38 VAL QG2 . 17005 1 389 . 1 1 38 38 VAL C C 13 175.248 0.010 . 1 . . . . 38 VAL C . 17005 1 390 . 1 1 38 38 VAL CA C 13 58.752 0.052 . 1 . . . . 38 VAL CA . 17005 1 391 . 1 1 38 38 VAL CB C 13 35.589 0.048 . 1 . . . . 38 VAL CB . 17005 1 392 . 1 1 38 38 VAL CG1 C 13 22.210 0.052 . 2 . . . . 38 VAL CG1 . 17005 1 393 . 1 1 38 38 VAL CG2 C 13 18.074 0.049 . 2 . . . . 38 VAL CG2 . 17005 1 394 . 1 1 38 38 VAL N N 15 121.785 0.071 . 1 . . . . 38 VAL N . 17005 1 395 . 1 1 39 39 ASN H H 1 7.875 0.007 . 1 . . . . 39 ASN H . 17005 1 396 . 1 1 39 39 ASN HA H 1 5.080 0.007 . 1 . . . . 39 ASN HA . 17005 1 397 . 1 1 39 39 ASN HB2 H 1 3.520 0.011 . 2 . . . . 39 ASN HB2 . 17005 1 398 . 1 1 39 39 ASN HB3 H 1 2.947 0.011 . 2 . . . . 39 ASN HB3 . 17005 1 399 . 1 1 39 39 ASN HD21 H 1 7.022 0.006 . 2 . . . . 39 ASN HD21 . 17005 1 400 . 1 1 39 39 ASN HD22 H 1 7.479 0.006 . 2 . . . . 39 ASN HD22 . 17005 1 401 . 1 1 39 39 ASN C C 13 176.239 0.012 . 1 . . . . 39 ASN C . 17005 1 402 . 1 1 39 39 ASN CA C 13 50.605 0.058 . 1 . . . . 39 ASN CA . 17005 1 403 . 1 1 39 39 ASN CB C 13 39.305 0.066 . 1 . . . . 39 ASN CB . 17005 1 404 . 1 1 39 39 ASN N N 15 116.881 0.040 . 1 . . . . 39 ASN N . 17005 1 405 . 1 1 39 39 ASN ND2 N 15 111.261 0.057 . 1 . . . . 39 ASN ND2 . 17005 1 406 . 1 1 40 40 VAL H H 1 8.492 0.004 . 1 . . . . 40 VAL H . 17005 1 407 . 1 1 40 40 VAL HA H 1 3.678 0.009 . 1 . . . . 40 VAL HA . 17005 1 408 . 1 1 40 40 VAL HB H 1 2.099 0.006 . 1 . . . . 40 VAL HB . 17005 1 409 . 1 1 40 40 VAL HG11 H 1 1.099 0.005 . 1 . . . . 40 VAL QG1 . 17005 1 410 . 1 1 40 40 VAL HG12 H 1 1.099 0.005 . 1 . . . . 40 VAL QG1 . 17005 1 411 . 1 1 40 40 VAL HG13 H 1 1.099 0.005 . 1 . . . . 40 VAL QG1 . 17005 1 412 . 1 1 40 40 VAL HG21 H 1 0.931 0.005 . 1 . . . . 40 VAL QG2 . 17005 1 413 . 1 1 40 40 VAL HG22 H 1 0.931 0.005 . 1 . . . . 40 VAL QG2 . 17005 1 414 . 1 1 40 40 VAL HG23 H 1 0.931 0.005 . 1 . . . . 40 VAL QG2 . 17005 1 415 . 1 1 40 40 VAL C C 13 176.647 0.038 . 1 . . . . 40 VAL C . 17005 1 416 . 1 1 40 40 VAL CA C 13 68.277 0.026 . 1 . . . . 40 VAL CA . 17005 1 417 . 1 1 40 40 VAL CB C 13 31.728 0.041 . 1 . . . . 40 VAL CB . 17005 1 418 . 1 1 40 40 VAL CG1 C 13 23.787 0.035 . 2 . . . . 40 VAL CG1 . 17005 1 419 . 1 1 40 40 VAL CG2 C 13 21.129 0.020 . 2 . . . . 40 VAL CG2 . 17005 1 420 . 1 1 40 40 VAL N N 15 117.990 0.034 . 1 . . . . 40 VAL N . 17005 1 421 . 1 1 41 41 GLU H H 1 8.367 0.002 . 1 . . . . 41 GLU H . 17005 1 422 . 1 1 41 41 GLU HA H 1 4.160 0.006 . 1 . . . . 41 GLU HA . 17005 1 423 . 1 1 41 41 GLU HB2 H 1 2.039 0.020 . 2 . . . . 41 GLU HB2 . 17005 1 424 . 1 1 41 41 GLU HB3 H 1 2.131 0.002 . 2 . . . . 41 GLU HB3 . 17005 1 425 . 1 1 41 41 GLU HG2 H 1 2.312 0.007 . 2 . . . . 41 GLU HG2 . 17005 1 426 . 1 1 41 41 GLU HG3 H 1 2.390 0.015 . 2 . . . . 41 GLU HG3 . 17005 1 427 . 1 1 41 41 GLU C C 13 180.293 0.027 . 1 . . . . 41 GLU C . 17005 1 428 . 1 1 41 41 GLU CA C 13 60.339 0.021 . 1 . . . . 41 GLU CA . 17005 1 429 . 1 1 41 41 GLU CB C 13 28.959 0.039 . 1 . . . . 41 GLU CB . 17005 1 430 . 1 1 41 41 GLU CG C 13 36.973 0.047 . 1 . . . . 41 GLU CG . 17005 1 431 . 1 1 41 41 GLU N N 15 120.840 0.029 . 1 . . . . 41 GLU N . 17005 1 432 . 1 1 42 42 GLN H H 1 8.729 0.007 . 1 . . . . 42 GLN H . 17005 1 433 . 1 1 42 42 GLN HA H 1 4.156 0.005 . 1 . . . . 42 GLN HA . 17005 1 434 . 1 1 42 42 GLN HB2 H 1 2.296 0.008 . 2 . . . . 42 GLN HB2 . 17005 1 435 . 1 1 42 42 GLN HB3 H 1 1.989 0.007 . 2 . . . . 42 GLN HB3 . 17005 1 436 . 1 1 42 42 GLN HE21 H 1 6.869 0.008 . 2 . . . . 42 GLN HE21 . 17005 1 437 . 1 1 42 42 GLN HE22 H 1 7.492 0.004 . 2 . . . . 42 GLN HE22 . 17005 1 438 . 1 1 42 42 GLN HG2 H 1 2.395 0.012 . 2 . . . . 42 GLN HG2 . 17005 1 439 . 1 1 42 42 GLN HG3 H 1 2.688 0.006 . 2 . . . . 42 GLN HG3 . 17005 1 440 . 1 1 42 42 GLN C C 13 179.152 0.004 . 1 . . . . 42 GLN C . 17005 1 441 . 1 1 42 42 GLN CA C 13 58.345 0.029 . 1 . . . . 42 GLN CA . 17005 1 442 . 1 1 42 42 GLN CB C 13 28.756 0.048 . 1 . . . . 42 GLN CB . 17005 1 443 . 1 1 42 42 GLN CG C 13 33.615 0.068 . 1 . . . . 42 GLN CG . 17005 1 444 . 1 1 42 42 GLN N N 15 120.551 0.034 . 1 . . . . 42 GLN N . 17005 1 445 . 1 1 42 42 GLN NE2 N 15 110.183 0.052 . 1 . . . . 42 GLN NE2 . 17005 1 446 . 1 1 43 43 ALA H H 1 8.847 0.004 . 1 . . . . 43 ALA H . 17005 1 447 . 1 1 43 43 ALA HA H 1 3.767 0.005 . 1 . . . . 43 ALA HA . 17005 1 448 . 1 1 43 43 ALA HB1 H 1 1.637 0.006 . 1 . . . . 43 ALA QB . 17005 1 449 . 1 1 43 43 ALA HB2 H 1 1.637 0.006 . 1 . . . . 43 ALA QB . 17005 1 450 . 1 1 43 43 ALA HB3 H 1 1.637 0.006 . 1 . . . . 43 ALA QB . 17005 1 451 . 1 1 43 43 ALA C C 13 178.924 0.038 . 1 . . . . 43 ALA C . 17005 1 452 . 1 1 43 43 ALA CA C 13 55.319 0.030 . 1 . . . . 43 ALA CA . 17005 1 453 . 1 1 43 43 ALA CB C 13 19.080 0.044 . 1 . . . . 43 ALA CB . 17005 1 454 . 1 1 43 43 ALA N N 15 121.475 0.039 . 1 . . . . 43 ALA N . 17005 1 455 . 1 1 44 44 GLN H H 1 8.399 0.006 . 1 . . . . 44 GLN H . 17005 1 456 . 1 1 44 44 GLN HA H 1 3.851 0.008 . 1 . . . . 44 GLN HA . 17005 1 457 . 1 1 44 44 GLN HB2 H 1 2.307 0.013 . 2 . . . . 44 GLN HB2 . 17005 1 458 . 1 1 44 44 GLN HB3 H 1 1.962 0.008 . 2 . . . . 44 GLN HB3 . 17005 1 459 . 1 1 44 44 GLN HE21 H 1 6.666 0.005 . 2 . . . . 44 GLN HE21 . 17005 1 460 . 1 1 44 44 GLN HE22 H 1 7.231 0.005 . 2 . . . . 44 GLN HE22 . 17005 1 461 . 1 1 44 44 GLN HG2 H 1 2.620 0.008 . 2 . . . . 44 GLN HG2 . 17005 1 462 . 1 1 44 44 GLN HG3 H 1 2.683 0.000 . 2 . . . . 44 GLN HG3 . 17005 1 463 . 1 1 44 44 GLN C C 13 179.067 0.098 . 1 . . . . 44 GLN C . 17005 1 464 . 1 1 44 44 GLN CA C 13 59.554 0.054 . 1 . . . . 44 GLN CA . 17005 1 465 . 1 1 44 44 GLN CB C 13 28.326 0.055 . 1 . . . . 44 GLN CB . 17005 1 466 . 1 1 44 44 GLN CG C 13 34.829 0.053 . 1 . . . . 44 GLN CG . 17005 1 467 . 1 1 44 44 GLN N N 15 116.003 0.031 . 1 . . . . 44 GLN N . 17005 1 468 . 1 1 44 44 GLN NE2 N 15 110.361 0.057 . 1 . . . . 44 GLN NE2 . 17005 1 469 . 1 1 45 45 GLU H H 1 7.403 0.004 . 1 . . . . 45 GLU H . 17005 1 470 . 1 1 45 45 GLU HA H 1 4.032 0.007 . 1 . . . . 45 GLU HA . 17005 1 471 . 1 1 45 45 GLU HB2 H 1 2.264 0.012 . 2 . . . . 45 GLU HB2 . 17005 1 472 . 1 1 45 45 GLU HB3 H 1 2.170 0.010 . 2 . . . . 45 GLU HB3 . 17005 1 473 . 1 1 45 45 GLU HG2 H 1 2.455 0.006 . 2 . . . . 45 GLU QG . 17005 1 474 . 1 1 45 45 GLU HG3 H 1 2.455 0.006 . 2 . . . . 45 GLU QG . 17005 1 475 . 1 1 45 45 GLU C C 13 178.639 0.016 . 1 . . . . 45 GLU C . 17005 1 476 . 1 1 45 45 GLU CA C 13 59.424 0.067 . 1 . . . . 45 GLU CA . 17005 1 477 . 1 1 45 45 GLU CB C 13 29.337 0.034 . 1 . . . . 45 GLU CB . 17005 1 478 . 1 1 45 45 GLU CG C 13 36.442 0.032 . 1 . . . . 45 GLU CG . 17005 1 479 . 1 1 45 45 GLU N N 15 120.520 0.030 . 1 . . . . 45 GLU N . 17005 1 480 . 1 1 46 46 VAL H H 1 7.955 0.005 . 1 . . . . 46 VAL H . 17005 1 481 . 1 1 46 46 VAL HA H 1 2.979 0.413 . 1 . . . . 46 VAL HA . 17005 1 482 . 1 1 46 46 VAL HB H 1 2.010 0.007 . 1 . . . . 46 VAL HB . 17005 1 483 . 1 1 46 46 VAL HG11 H 1 0.697 0.010 . 1 . . . . 46 VAL QG1 . 17005 1 484 . 1 1 46 46 VAL HG12 H 1 0.697 0.010 . 1 . . . . 46 VAL QG1 . 17005 1 485 . 1 1 46 46 VAL HG13 H 1 0.697 0.010 . 1 . . . . 46 VAL QG1 . 17005 1 486 . 1 1 46 46 VAL HG21 H 1 0.649 0.003 . 1 . . . . 46 VAL QG2 . 17005 1 487 . 1 1 46 46 VAL HG22 H 1 0.649 0.003 . 1 . . . . 46 VAL QG2 . 17005 1 488 . 1 1 46 46 VAL HG23 H 1 0.649 0.003 . 1 . . . . 46 VAL QG2 . 17005 1 489 . 1 1 46 46 VAL C C 13 176.953 0.015 . 1 . . . . 46 VAL C . 17005 1 490 . 1 1 46 46 VAL CA C 13 66.930 0.030 . 1 . . . . 46 VAL CA . 17005 1 491 . 1 1 46 46 VAL CB C 13 31.618 0.029 . 1 . . . . 46 VAL CB . 17005 1 492 . 1 1 46 46 VAL CG1 C 13 22.466 0.076 . 2 . . . . 46 VAL CG1 . 17005 1 493 . 1 1 46 46 VAL CG2 C 13 22.203 0.000 . 2 . . . . 46 VAL CG2 . 17005 1 494 . 1 1 46 46 VAL N N 15 119.930 0.032 . 1 . . . . 46 VAL N . 17005 1 495 . 1 1 47 47 MET H H 1 7.990 0.003 . 1 . . . . 47 MET H . 17005 1 496 . 1 1 47 47 MET HA H 1 3.812 0.006 . 1 . . . . 47 MET HA . 17005 1 497 . 1 1 47 47 MET HB2 H 1 1.681 0.010 . 2 . . . . 47 MET QB . 17005 1 498 . 1 1 47 47 MET HB3 H 1 1.681 0.010 . 2 . . . . 47 MET QB . 17005 1 499 . 1 1 47 47 MET HG2 H 1 2.175 0.000 . 2 . . . . 47 MET HG2 . 17005 1 500 . 1 1 47 47 MET HG3 H 1 2.325 0.006 . 2 . . . . 47 MET HG3 . 17005 1 501 . 1 1 47 47 MET C C 13 178.270 0.014 . 1 . . . . 47 MET C . 17005 1 502 . 1 1 47 47 MET CA C 13 57.673 0.031 . 1 . . . . 47 MET CA . 17005 1 503 . 1 1 47 47 MET CB C 13 33.982 0.073 . 1 . . . . 47 MET CB . 17005 1 504 . 1 1 47 47 MET CG C 13 29.650 0.000 . 1 . . . . 47 MET CG . 17005 1 505 . 1 1 47 47 MET N N 15 112.522 0.028 . 1 . . . . 47 MET N . 17005 1 506 . 1 1 48 48 ALA H H 1 7.226 0.005 . 1 . . . . 48 ALA H . 17005 1 507 . 1 1 48 48 ALA HA H 1 4.059 0.022 . 1 . . . . 48 ALA HA . 17005 1 508 . 1 1 48 48 ALA HB1 H 1 1.430 0.012 . 1 . . . . 48 ALA QB . 17005 1 509 . 1 1 48 48 ALA HB2 H 1 1.430 0.012 . 1 . . . . 48 ALA QB . 17005 1 510 . 1 1 48 48 ALA HB3 H 1 1.430 0.012 . 1 . . . . 48 ALA QB . 17005 1 511 . 1 1 48 48 ALA C C 13 178.652 0.059 . 1 . . . . 48 ALA C . 17005 1 512 . 1 1 48 48 ALA CA C 13 53.339 0.012 . 1 . . . . 48 ALA CA . 17005 1 513 . 1 1 48 48 ALA CB C 13 18.274 0.050 . 1 . . . . 48 ALA CB . 17005 1 514 . 1 1 48 48 ALA N N 15 117.347 0.041 . 1 . . . . 48 ALA N . 17005 1 515 . 1 1 49 49 ALA H H 1 7.483 0.006 . 1 . . . . 49 ALA H . 17005 1 516 . 1 1 49 49 ALA HA H 1 4.174 0.010 . 1 . . . . 49 ALA HA . 17005 1 517 . 1 1 49 49 ALA HB1 H 1 1.578 0.005 . 1 . . . . 49 ALA QB . 17005 1 518 . 1 1 49 49 ALA HB2 H 1 1.578 0.005 . 1 . . . . 49 ALA QB . 17005 1 519 . 1 1 49 49 ALA HB3 H 1 1.578 0.005 . 1 . . . . 49 ALA QB . 17005 1 520 . 1 1 49 49 ALA C C 13 177.936 0.008 . 1 . . . . 49 ALA C . 17005 1 521 . 1 1 49 49 ALA CA C 13 53.247 0.027 . 1 . . . . 49 ALA CA . 17005 1 522 . 1 1 49 49 ALA CB C 13 21.421 0.038 . 1 . . . . 49 ALA CB . 17005 1 523 . 1 1 49 49 ALA N N 15 117.693 0.051 . 1 . . . . 49 ALA N . 17005 1 524 . 1 1 50 50 ALA H H 1 7.314 0.002 . 1 . . . . 50 ALA H . 17005 1 525 . 1 1 50 50 ALA HA H 1 4.552 0.004 . 1 . . . . 50 ALA HA . 17005 1 526 . 1 1 50 50 ALA HB1 H 1 1.023 0.003 . 1 . . . . 50 ALA QB . 17005 1 527 . 1 1 50 50 ALA HB2 H 1 1.023 0.003 . 1 . . . . 50 ALA QB . 17005 1 528 . 1 1 50 50 ALA HB3 H 1 1.023 0.003 . 1 . . . . 50 ALA QB . 17005 1 529 . 1 1 50 50 ALA C C 13 175.613 0.000 . 1 . . . . 50 ALA C . 17005 1 530 . 1 1 50 50 ALA CA C 13 50.003 0.036 . 1 . . . . 50 ALA CA . 17005 1 531 . 1 1 50 50 ALA CB C 13 20.919 0.048 . 1 . . . . 50 ALA CB . 17005 1 532 . 1 1 50 50 ALA N N 15 115.599 0.038 . 1 . . . . 50 ALA N . 17005 1 533 . 1 1 51 51 PRO HA H 1 5.102 0.008 . 1 . . . . 51 PRO HA . 17005 1 534 . 1 1 51 51 PRO HB2 H 1 1.721 0.010 . 2 . . . . 51 PRO HB2 . 17005 1 535 . 1 1 51 51 PRO HB3 H 1 2.356 0.009 . 2 . . . . 51 PRO HB3 . 17005 1 536 . 1 1 51 51 PRO HG2 H 1 1.547 0.000 . 2 . . . . 51 PRO QG . 17005 1 537 . 1 1 51 51 PRO HG3 H 1 1.547 0.000 . 2 . . . . 51 PRO QG . 17005 1 538 . 1 1 51 51 PRO C C 13 176.417 0.029 . 1 . . . . 51 PRO C . 17005 1 539 . 1 1 51 51 PRO CA C 13 62.430 0.043 . 1 . . . . 51 PRO CA . 17005 1 540 . 1 1 51 51 PRO CB C 13 27.526 0.044 . 1 . . . . 51 PRO CB . 17005 1 541 . 1 1 51 51 PRO CD C 13 49.835 0.000 . 1 . . . . 51 PRO CD . 17005 1 542 . 1 1 52 52 LEU H H 1 7.040 0.003 . 1 . . . . 52 LEU H . 17005 1 543 . 1 1 52 52 LEU HA H 1 4.190 0.009 . 1 . . . . 52 LEU HA . 17005 1 544 . 1 1 52 52 LEU HB2 H 1 0.495 0.006 . 2 . . . . 52 LEU HB2 . 17005 1 545 . 1 1 52 52 LEU HB3 H 1 0.562 0.021 . 2 . . . . 52 LEU HB3 . 17005 1 546 . 1 1 52 52 LEU HD11 H 1 0.742 0.013 . 1 . . . . 52 LEU QQD . 17005 1 547 . 1 1 52 52 LEU HD12 H 1 0.742 0.013 . 1 . . . . 52 LEU QQD . 17005 1 548 . 1 1 52 52 LEU HD13 H 1 0.742 0.013 . 1 . . . . 52 LEU QQD . 17005 1 549 . 1 1 52 52 LEU HD21 H 1 0.742 0.013 . 1 . . . . 52 LEU QQD . 17005 1 550 . 1 1 52 52 LEU HD22 H 1 0.742 0.013 . 1 . . . . 52 LEU QQD . 17005 1 551 . 1 1 52 52 LEU HD23 H 1 0.742 0.013 . 1 . . . . 52 LEU QQD . 17005 1 552 . 1 1 52 52 LEU HG H 1 1.276 0.006 . 1 . . . . 52 LEU HG . 17005 1 553 . 1 1 52 52 LEU C C 13 175.367 0.063 . 1 . . . . 52 LEU C . 17005 1 554 . 1 1 52 52 LEU CA C 13 54.384 0.018 . 1 . . . . 52 LEU CA . 17005 1 555 . 1 1 52 52 LEU CB C 13 42.099 0.014 . 1 . . . . 52 LEU CB . 17005 1 556 . 1 1 52 52 LEU CD1 C 13 24.942 0.067 . 2 . . . . 52 LEU CD1 . 17005 1 557 . 1 1 52 52 LEU CD2 C 13 24.869 0.060 . 2 . . . . 52 LEU CD2 . 17005 1 558 . 1 1 52 52 LEU CG C 13 27.256 0.000 . 1 . . . . 52 LEU CG . 17005 1 559 . 1 1 52 52 LEU N N 15 121.325 0.052 . 1 . . . . 52 LEU N . 17005 1 560 . 1 1 53 53 GLN H H 1 7.727 0.007 . 1 . . . . 53 GLN H . 17005 1 561 . 1 1 53 53 GLN HA H 1 4.506 0.009 . 1 . . . . 53 GLN HA . 17005 1 562 . 1 1 53 53 GLN HB2 H 1 1.802 0.008 . 2 . . . . 53 GLN HB2 . 17005 1 563 . 1 1 53 53 GLN HB3 H 1 1.889 0.010 . 2 . . . . 53 GLN HB3 . 17005 1 564 . 1 1 53 53 GLN HE21 H 1 6.818 0.004 . 2 . . . . 53 GLN HE21 . 17005 1 565 . 1 1 53 53 GLN HE22 H 1 7.341 0.006 . 2 . . . . 53 GLN HE22 . 17005 1 566 . 1 1 53 53 GLN HG2 H 1 2.264 0.008 . 2 . . . . 53 GLN QG . 17005 1 567 . 1 1 53 53 GLN HG3 H 1 2.264 0.008 . 2 . . . . 53 GLN QG . 17005 1 568 . 1 1 53 53 GLN C C 13 175.811 0.046 . 1 . . . . 53 GLN C . 17005 1 569 . 1 1 53 53 GLN CA C 13 55.441 0.040 . 1 . . . . 53 GLN CA . 17005 1 570 . 1 1 53 53 GLN CB C 13 29.715 0.029 . 1 . . . . 53 GLN CB . 17005 1 571 . 1 1 53 53 GLN CG C 13 34.027 0.022 . 1 . . . . 53 GLN CG . 17005 1 572 . 1 1 53 53 GLN N N 15 117.410 0.045 . 1 . . . . 53 GLN N . 17005 1 573 . 1 1 53 53 GLN NE2 N 15 112.467 0.092 . 1 . . . . 53 GLN NE2 . 17005 1 574 . 1 1 54 54 TYR H H 1 9.147 0.009 . 1 . . . . 54 TYR H . 17005 1 575 . 1 1 54 54 TYR HA H 1 5.265 0.009 . 1 . . . . 54 TYR HA . 17005 1 576 . 1 1 54 54 TYR HB2 H 1 2.883 0.006 . 2 . . . . 54 TYR HB2 . 17005 1 577 . 1 1 54 54 TYR HB3 H 1 2.717 0.003 . 2 . . . . 54 TYR HB3 . 17005 1 578 . 1 1 54 54 TYR HD1 H 1 7.133 0.000 . 3 . . . . 54 TYR QD . 17005 1 579 . 1 1 54 54 TYR HD2 H 1 7.133 0.000 . 3 . . . . 54 TYR QD . 17005 1 580 . 1 1 54 54 TYR C C 13 175.071 0.023 . 1 . . . . 54 TYR C . 17005 1 581 . 1 1 54 54 TYR CA C 13 59.847 0.045 . 1 . . . . 54 TYR CA . 17005 1 582 . 1 1 54 54 TYR CB C 13 39.949 0.045 . 1 . . . . 54 TYR CB . 17005 1 583 . 1 1 54 54 TYR N N 15 124.049 0.049 . 1 . . . . 54 TYR N . 17005 1 584 . 1 1 55 55 VAL H H 1 9.106 0.005 . 1 . . . . 55 VAL H . 17005 1 585 . 1 1 55 55 VAL HA H 1 4.651 0.009 . 1 . . . . 55 VAL HA . 17005 1 586 . 1 1 55 55 VAL HB H 1 1.643 0.006 . 1 . . . . 55 VAL HB . 17005 1 587 . 1 1 55 55 VAL HG11 H 1 0.407 0.013 . 1 . . . . 55 VAL QG1 . 17005 1 588 . 1 1 55 55 VAL HG12 H 1 0.407 0.013 . 1 . . . . 55 VAL QG1 . 17005 1 589 . 1 1 55 55 VAL HG13 H 1 0.407 0.013 . 1 . . . . 55 VAL QG1 . 17005 1 590 . 1 1 55 55 VAL HG21 H 1 0.357 0.002 . 1 . . . . 55 VAL QG2 . 17005 1 591 . 1 1 55 55 VAL HG22 H 1 0.357 0.002 . 1 . . . . 55 VAL QG2 . 17005 1 592 . 1 1 55 55 VAL HG23 H 1 0.357 0.002 . 1 . . . . 55 VAL QG2 . 17005 1 593 . 1 1 55 55 VAL C C 13 175.922 0.006 . 1 . . . . 55 VAL C . 17005 1 594 . 1 1 55 55 VAL CA C 13 59.599 0.066 . 1 . . . . 55 VAL CA . 17005 1 595 . 1 1 55 55 VAL CB C 13 35.008 0.037 . 1 . . . . 55 VAL CB . 17005 1 596 . 1 1 55 55 VAL CG1 C 13 20.786 0.036 . 2 . . . . 55 VAL CG1 . 17005 1 597 . 1 1 55 55 VAL CG2 C 13 19.910 0.000 . 2 . . . . 55 VAL CG2 . 17005 1 598 . 1 1 55 55 VAL N N 15 123.395 0.056 . 1 . . . . 55 VAL N . 17005 1 599 . 1 1 56 56 GLY H H 1 8.313 0.011 . 1 . . . . 56 GLY H . 17005 1 600 . 1 1 56 56 GLY HA2 H 1 5.179 0.012 . 2 . . . . 56 GLY HA2 . 17005 1 601 . 1 1 56 56 GLY HA3 H 1 3.340 0.012 . 2 . . . . 56 GLY HA3 . 17005 1 602 . 1 1 56 56 GLY C C 13 171.197 0.006 . 1 . . . . 56 GLY C . 17005 1 603 . 1 1 56 56 GLY CA C 13 44.986 0.029 . 1 . . . . 56 GLY CA . 17005 1 604 . 1 1 56 56 GLY N N 15 112.675 0.053 . 1 . . . . 56 GLY N . 17005 1 605 . 1 1 57 57 VAL H H 1 8.870 0.006 . 1 . . . . 57 VAL H . 17005 1 606 . 1 1 57 57 VAL HA H 1 4.718 0.014 . 1 . . . . 57 VAL HA . 17005 1 607 . 1 1 57 57 VAL HB H 1 1.814 0.012 . 1 . . . . 57 VAL HB . 17005 1 608 . 1 1 57 57 VAL HG11 H 1 0.807 0.012 . 1 . . . . 57 VAL QG1 . 17005 1 609 . 1 1 57 57 VAL HG12 H 1 0.807 0.012 . 1 . . . . 57 VAL QG1 . 17005 1 610 . 1 1 57 57 VAL HG13 H 1 0.807 0.012 . 1 . . . . 57 VAL QG1 . 17005 1 611 . 1 1 57 57 VAL HG21 H 1 0.692 0.008 . 1 . . . . 57 VAL QG2 . 17005 1 612 . 1 1 57 57 VAL HG22 H 1 0.692 0.008 . 1 . . . . 57 VAL QG2 . 17005 1 613 . 1 1 57 57 VAL HG23 H 1 0.692 0.008 . 1 . . . . 57 VAL QG2 . 17005 1 614 . 1 1 57 57 VAL C C 13 173.698 0.007 . 1 . . . . 57 VAL C . 17005 1 615 . 1 1 57 57 VAL CA C 13 62.456 0.053 . 1 . . . . 57 VAL CA . 17005 1 616 . 1 1 57 57 VAL CB C 13 32.859 0.037 . 1 . . . . 57 VAL CB . 17005 1 617 . 1 1 57 57 VAL CG1 C 13 21.280 0.033 . 2 . . . . 57 VAL CG1 . 17005 1 618 . 1 1 57 57 VAL CG2 C 13 20.189 0.026 . 2 . . . . 57 VAL CG2 . 17005 1 619 . 1 1 57 57 VAL N N 15 127.833 0.033 . 1 . . . . 57 VAL N . 17005 1 620 . 1 1 58 58 PHE H H 1 8.856 0.006 . 1 . . . . 58 PHE H . 17005 1 621 . 1 1 58 58 PHE HA H 1 4.679 0.009 . 1 . . . . 58 PHE HA . 17005 1 622 . 1 1 58 58 PHE HB2 H 1 3.287 0.008 . 2 . . . . 58 PHE HB2 . 17005 1 623 . 1 1 58 58 PHE HB3 H 1 2.588 0.009 . 2 . . . . 58 PHE HB3 . 17005 1 624 . 1 1 58 58 PHE C C 13 173.716 0.005 . 1 . . . . 58 PHE C . 17005 1 625 . 1 1 58 58 PHE CA C 13 56.588 0.009 . 1 . . . . 58 PHE CA . 17005 1 626 . 1 1 58 58 PHE CB C 13 44.400 0.022 . 1 . . . . 58 PHE CB . 17005 1 627 . 1 1 58 58 PHE N N 15 124.543 0.057 . 1 . . . . 58 PHE N . 17005 1 628 . 1 1 59 59 ARG H H 1 9.799 0.013 . 1 . . . . 59 ARG H . 17005 1 629 . 1 1 59 59 ARG HA H 1 4.525 0.007 . 1 . . . . 59 ARG HA . 17005 1 630 . 1 1 59 59 ARG HB2 H 1 1.877 0.016 . 2 . . . . 59 ARG HB2 . 17005 1 631 . 1 1 59 59 ARG HB3 H 1 1.537 0.007 . 2 . . . . 59 ARG HB3 . 17005 1 632 . 1 1 59 59 ARG C C 13 173.254 0.039 . 1 . . . . 59 ARG C . 17005 1 633 . 1 1 59 59 ARG CA C 13 55.981 0.036 . 1 . . . . 59 ARG CA . 17005 1 634 . 1 1 59 59 ARG CB C 13 33.469 0.056 . 1 . . . . 59 ARG CB . 17005 1 635 . 1 1 59 59 ARG CD C 13 43.873 0.000 . 1 . . . . 59 ARG CD . 17005 1 636 . 1 1 59 59 ARG CG C 13 27.397 0.000 . 1 . . . . 59 ARG CG . 17005 1 637 . 1 1 59 59 ARG N N 15 121.303 0.071 . 1 . . . . 59 ARG N . 17005 1 638 . 1 1 60 60 ASN H H 1 9.633 0.009 . 1 . . . . 60 ASN H . 17005 1 639 . 1 1 60 60 ASN HA H 1 4.067 0.016 . 1 . . . . 60 ASN HA . 17005 1 640 . 1 1 60 60 ASN HB2 H 1 2.947 0.008 . 2 . . . . 60 ASN QB . 17005 1 641 . 1 1 60 60 ASN HB3 H 1 2.947 0.008 . 2 . . . . 60 ASN QB . 17005 1 642 . 1 1 60 60 ASN HD21 H 1 6.869 0.000 . 2 . . . . 60 ASN HD21 . 17005 1 643 . 1 1 60 60 ASN C C 13 174.451 0.022 . 1 . . . . 60 ASN C . 17005 1 644 . 1 1 60 60 ASN CA C 13 54.420 0.053 . 1 . . . . 60 ASN CA . 17005 1 645 . 1 1 60 60 ASN CB C 13 37.179 0.040 . 1 . . . . 60 ASN CB . 17005 1 646 . 1 1 60 60 ASN N N 15 127.962 0.060 . 1 . . . . 60 ASN N . 17005 1 647 . 1 1 60 60 ASN ND2 N 15 112.465 0.000 . 1 . . . . 60 ASN ND2 . 17005 1 648 . 1 1 61 61 HIS H H 1 9.823 0.009 . 1 . . . . 61 HIS H . 17005 1 649 . 1 1 61 61 HIS HA H 1 4.398 0.010 . 1 . . . . 61 HIS HA . 17005 1 650 . 1 1 61 61 HIS HB2 H 1 2.992 0.017 . 2 . . . . 61 HIS HB2 . 17005 1 651 . 1 1 61 61 HIS HB3 H 1 2.857 0.010 . 2 . . . . 61 HIS HB3 . 17005 1 652 . 1 1 61 61 HIS HD2 H 1 7.042 0.006 . 1 . . . . 61 HIS HD2 . 17005 1 653 . 1 1 61 61 HIS HE1 H 1 7.540 0.008 . 1 . . . . 61 HIS HE1 . 17005 1 654 . 1 1 61 61 HIS C C 13 176.486 0.005 . 1 . . . . 61 HIS C . 17005 1 655 . 1 1 61 61 HIS CA C 13 57.165 0.025 . 1 . . . . 61 HIS CA . 17005 1 656 . 1 1 61 61 HIS CB C 13 35.410 0.052 . 1 . . . . 61 HIS CB . 17005 1 657 . 1 1 61 61 HIS N N 15 122.257 0.054 . 1 . . . . 61 HIS N . 17005 1 658 . 1 1 62 62 ASP H H 1 8.577 0.007 . 1 . . . . 62 ASP H . 17005 1 659 . 1 1 62 62 ASP HA H 1 4.534 0.012 . 1 . . . . 62 ASP HA . 17005 1 660 . 1 1 62 62 ASP HB2 H 1 2.612 0.020 . 2 . . . . 62 ASP HB2 . 17005 1 661 . 1 1 62 62 ASP HB3 H 1 2.680 0.019 . 2 . . . . 62 ASP HB3 . 17005 1 662 . 1 1 62 62 ASP C C 13 177.552 0.011 . 1 . . . . 62 ASP C . 17005 1 663 . 1 1 62 62 ASP CA C 13 55.633 0.021 . 1 . . . . 62 ASP CA . 17005 1 664 . 1 1 62 62 ASP CB C 13 41.974 0.065 . 1 . . . . 62 ASP CB . 17005 1 665 . 1 1 62 62 ASP N N 15 127.033 0.033 . 1 . . . . 62 ASP N . 17005 1 666 . 1 1 63 63 ILE H H 1 8.715 0.004 . 1 . . . . 63 ILE H . 17005 1 667 . 1 1 63 63 ILE HA H 1 3.257 0.009 . 1 . . . . 63 ILE HA . 17005 1 668 . 1 1 63 63 ILE HB H 1 1.569 0.005 . 1 . . . . 63 ILE HB . 17005 1 669 . 1 1 63 63 ILE HD11 H 1 0.237 0.004 . 1 . . . . 63 ILE QD1 . 17005 1 670 . 1 1 63 63 ILE HD12 H 1 0.237 0.004 . 1 . . . . 63 ILE QD1 . 17005 1 671 . 1 1 63 63 ILE HD13 H 1 0.237 0.004 . 1 . . . . 63 ILE QD1 . 17005 1 672 . 1 1 63 63 ILE HG12 H 1 0.564 0.010 . 1 . . . . 63 ILE QG1 . 17005 1 673 . 1 1 63 63 ILE HG13 H 1 0.564 0.010 . 1 . . . . 63 ILE QG1 . 17005 1 674 . 1 1 63 63 ILE HG21 H 1 0.326 0.012 . 1 . . . . 63 ILE QG2 . 17005 1 675 . 1 1 63 63 ILE HG22 H 1 0.326 0.012 . 1 . . . . 63 ILE QG2 . 17005 1 676 . 1 1 63 63 ILE HG23 H 1 0.326 0.012 . 1 . . . . 63 ILE QG2 . 17005 1 677 . 1 1 63 63 ILE C C 13 176.829 0.021 . 1 . . . . 63 ILE C . 17005 1 678 . 1 1 63 63 ILE CA C 13 66.313 0.040 . 1 . . . . 63 ILE CA . 17005 1 679 . 1 1 63 63 ILE CB C 13 37.847 0.030 . 1 . . . . 63 ILE CB . 17005 1 680 . 1 1 63 63 ILE CD1 C 13 13.131 0.026 . 1 . . . . 63 ILE CD1 . 17005 1 681 . 1 1 63 63 ILE CG1 C 13 31.215 0.046 . 1 . . . . 63 ILE CG1 . 17005 1 682 . 1 1 63 63 ILE CG2 C 13 16.426 0.023 . 1 . . . . 63 ILE CG2 . 17005 1 683 . 1 1 63 63 ILE N N 15 129.691 0.034 . 1 . . . . 63 ILE N . 17005 1 684 . 1 1 64 64 ALA H H 1 8.169 0.002 . 1 . . . . 64 ALA H . 17005 1 685 . 1 1 64 64 ALA HA H 1 3.907 0.009 . 1 . . . . 64 ALA HA . 17005 1 686 . 1 1 64 64 ALA HB1 H 1 1.411 0.002 . 1 . . . . 64 ALA QB . 17005 1 687 . 1 1 64 64 ALA HB2 H 1 1.411 0.002 . 1 . . . . 64 ALA QB . 17005 1 688 . 1 1 64 64 ALA HB3 H 1 1.411 0.002 . 1 . . . . 64 ALA QB . 17005 1 689 . 1 1 64 64 ALA C C 13 180.429 0.005 . 1 . . . . 64 ALA C . 17005 1 690 . 1 1 64 64 ALA CA C 13 55.086 0.033 . 1 . . . . 64 ALA CA . 17005 1 691 . 1 1 64 64 ALA CB C 13 17.812 0.067 . 1 . . . . 64 ALA CB . 17005 1 692 . 1 1 64 64 ALA N N 15 119.303 0.024 . 1 . . . . 64 ALA N . 17005 1 693 . 1 1 65 65 ASP H H 1 7.494 0.006 . 1 . . . . 65 ASP H . 17005 1 694 . 1 1 65 65 ASP HA H 1 4.604 0.004 . 1 . . . . 65 ASP HA . 17005 1 695 . 1 1 65 65 ASP HB2 H 1 2.881 0.004 . 2 . . . . 65 ASP QB . 17005 1 696 . 1 1 65 65 ASP HB3 H 1 2.881 0.004 . 2 . . . . 65 ASP QB . 17005 1 697 . 1 1 65 65 ASP C C 13 177.334 0.044 . 1 . . . . 65 ASP C . 17005 1 698 . 1 1 65 65 ASP CA C 13 57.149 0.036 . 1 . . . . 65 ASP CA . 17005 1 699 . 1 1 65 65 ASP CB C 13 42.602 0.030 . 1 . . . . 65 ASP CB . 17005 1 700 . 1 1 65 65 ASP N N 15 117.833 0.081 . 1 . . . . 65 ASP N . 17005 1 701 . 1 1 66 66 VAL H H 1 7.776 0.009 . 1 . . . . 66 VAL H . 17005 1 702 . 1 1 66 66 VAL HA H 1 2.676 0.011 . 1 . . . . 66 VAL HA . 17005 1 703 . 1 1 66 66 VAL HB H 1 1.897 0.006 . 1 . . . . 66 VAL HB . 17005 1 704 . 1 1 66 66 VAL HG11 H 1 0.231 0.019 . 1 . . . . 66 VAL QG1 . 17005 1 705 . 1 1 66 66 VAL HG12 H 1 0.231 0.019 . 1 . . . . 66 VAL QG1 . 17005 1 706 . 1 1 66 66 VAL HG13 H 1 0.231 0.019 . 1 . . . . 66 VAL QG1 . 17005 1 707 . 1 1 66 66 VAL HG21 H 1 0.150 0.006 . 1 . . . . 66 VAL QG2 . 17005 1 708 . 1 1 66 66 VAL HG22 H 1 0.150 0.006 . 1 . . . . 66 VAL QG2 . 17005 1 709 . 1 1 66 66 VAL HG23 H 1 0.150 0.006 . 1 . . . . 66 VAL QG2 . 17005 1 710 . 1 1 66 66 VAL C C 13 177.557 0.005 . 1 . . . . 66 VAL C . 17005 1 711 . 1 1 66 66 VAL CA C 13 66.227 0.034 . 1 . . . . 66 VAL CA . 17005 1 712 . 1 1 66 66 VAL CB C 13 30.803 0.052 . 1 . . . . 66 VAL CB . 17005 1 713 . 1 1 66 66 VAL CG1 C 13 21.724 0.031 . 2 . . . . 66 VAL CG1 . 17005 1 714 . 1 1 66 66 VAL CG2 C 13 22.442 0.036 . 2 . . . . 66 VAL CG2 . 17005 1 715 . 1 1 66 66 VAL N N 15 119.818 0.024 . 1 . . . . 66 VAL N . 17005 1 716 . 1 1 67 67 VAL H H 1 8.007 0.005 . 1 . . . . 67 VAL H . 17005 1 717 . 1 1 67 67 VAL HA H 1 3.206 0.008 . 1 . . . . 67 VAL HA . 17005 1 718 . 1 1 67 67 VAL HB H 1 1.996 0.012 . 1 . . . . 67 VAL HB . 17005 1 719 . 1 1 67 67 VAL HG11 H 1 0.896 0.020 . 1 . . . . 67 VAL QG1 . 17005 1 720 . 1 1 67 67 VAL HG12 H 1 0.896 0.020 . 1 . . . . 67 VAL QG1 . 17005 1 721 . 1 1 67 67 VAL HG13 H 1 0.896 0.020 . 1 . . . . 67 VAL QG1 . 17005 1 722 . 1 1 67 67 VAL HG21 H 1 0.812 0.009 . 1 . . . . 67 VAL QG2 . 17005 1 723 . 1 1 67 67 VAL HG22 H 1 0.812 0.009 . 1 . . . . 67 VAL QG2 . 17005 1 724 . 1 1 67 67 VAL HG23 H 1 0.812 0.009 . 1 . . . . 67 VAL QG2 . 17005 1 725 . 1 1 67 67 VAL C C 13 177.542 0.020 . 1 . . . . 67 VAL C . 17005 1 726 . 1 1 67 67 VAL CA C 13 66.651 0.084 . 1 . . . . 67 VAL CA . 17005 1 727 . 1 1 67 67 VAL CB C 13 31.520 0.094 . 1 . . . . 67 VAL CB . 17005 1 728 . 1 1 67 67 VAL CG1 C 13 21.936 0.019 . 2 . . . . 67 VAL CG1 . 17005 1 729 . 1 1 67 67 VAL CG2 C 13 23.523 0.079 . 2 . . . . 67 VAL CG2 . 17005 1 730 . 1 1 67 67 VAL N N 15 117.071 0.039 . 1 . . . . 67 VAL N . 17005 1 731 . 1 1 68 68 ASP H H 1 7.907 0.007 . 1 . . . . 68 ASP H . 17005 1 732 . 1 1 68 68 ASP HA H 1 4.376 0.007 . 1 . . . . 68 ASP HA . 17005 1 733 . 1 1 68 68 ASP HB2 H 1 2.793 0.001 . 2 . . . . 68 ASP HB2 . 17005 1 734 . 1 1 68 68 ASP HB3 H 1 2.709 0.014 . 2 . . . . 68 ASP HB3 . 17005 1 735 . 1 1 68 68 ASP C C 13 178.410 0.015 . 1 . . . . 68 ASP C . 17005 1 736 . 1 1 68 68 ASP CA C 13 58.108 0.033 . 1 . . . . 68 ASP CA . 17005 1 737 . 1 1 68 68 ASP CB C 13 42.293 0.018 . 1 . . . . 68 ASP CB . 17005 1 738 . 1 1 68 68 ASP N N 15 119.173 0.041 . 1 . . . . 68 ASP N . 17005 1 739 . 1 1 69 69 LYS H H 1 8.193 0.011 . 1 . . . . 69 LYS H . 17005 1 740 . 1 1 69 69 LYS HA H 1 3.721 0.005 . 1 . . . . 69 LYS HA . 17005 1 741 . 1 1 69 69 LYS HB2 H 1 1.164 0.008 . 2 . . . . 69 LYS HB2 . 17005 1 742 . 1 1 69 69 LYS HB3 H 1 1.839 0.006 . 2 . . . . 69 LYS HB3 . 17005 1 743 . 1 1 69 69 LYS HD2 H 1 1.559 0.016 . 2 . . . . 69 LYS QD . 17005 1 744 . 1 1 69 69 LYS HD3 H 1 1.559 0.016 . 2 . . . . 69 LYS QD . 17005 1 745 . 1 1 69 69 LYS HE2 H 1 2.513 0.006 . 2 . . . . 69 LYS QE . 17005 1 746 . 1 1 69 69 LYS HE3 H 1 2.513 0.006 . 2 . . . . 69 LYS QE . 17005 1 747 . 1 1 69 69 LYS HG2 H 1 0.868 0.002 . 2 . . . . 69 LYS HG2 . 17005 1 748 . 1 1 69 69 LYS HG3 H 1 0.458 0.007 . 2 . . . . 69 LYS HG3 . 17005 1 749 . 1 1 69 69 LYS C C 13 178.371 0.035 . 1 . . . . 69 LYS C . 17005 1 750 . 1 1 69 69 LYS CA C 13 60.207 0.049 . 1 . . . . 69 LYS CA . 17005 1 751 . 1 1 69 69 LYS CB C 13 33.113 0.045 . 1 . . . . 69 LYS CB . 17005 1 752 . 1 1 69 69 LYS CD C 13 27.947 0.016 . 1 . . . . 69 LYS CD . 17005 1 753 . 1 1 69 69 LYS CE C 13 42.986 0.000 . 1 . . . . 69 LYS CE . 17005 1 754 . 1 1 69 69 LYS CG C 13 28.403 0.082 . 1 . . . . 69 LYS CG . 17005 1 755 . 1 1 69 69 LYS N N 15 117.536 0.022 . 1 . . . . 69 LYS N . 17005 1 756 . 1 1 70 70 ALA H H 1 8.514 0.006 . 1 . . . . 70 ALA H . 17005 1 757 . 1 1 70 70 ALA HA H 1 3.740 0.014 . 1 . . . . 70 ALA HA . 17005 1 758 . 1 1 70 70 ALA HB1 H 1 1.293 0.008 . 1 . . . . 70 ALA QB . 17005 1 759 . 1 1 70 70 ALA HB2 H 1 1.293 0.008 . 1 . . . . 70 ALA QB . 17005 1 760 . 1 1 70 70 ALA HB3 H 1 1.293 0.008 . 1 . . . . 70 ALA QB . 17005 1 761 . 1 1 70 70 ALA C C 13 180.425 0.019 . 1 . . . . 70 ALA C . 17005 1 762 . 1 1 70 70 ALA CA C 13 55.534 0.053 . 1 . . . . 70 ALA CA . 17005 1 763 . 1 1 70 70 ALA CB C 13 17.844 0.050 . 1 . . . . 70 ALA CB . 17005 1 764 . 1 1 70 70 ALA N N 15 118.976 0.030 . 1 . . . . 70 ALA N . 17005 1 765 . 1 1 71 71 LYS H H 1 8.302 0.006 . 1 . . . . 71 LYS H . 17005 1 766 . 1 1 71 71 LYS HA H 1 4.131 0.008 . 1 . . . . 71 LYS HA . 17005 1 767 . 1 1 71 71 LYS HB2 H 1 2.008 0.007 . 2 . . . . 71 LYS QB . 17005 1 768 . 1 1 71 71 LYS HB3 H 1 2.008 0.007 . 2 . . . . 71 LYS QB . 17005 1 769 . 1 1 71 71 LYS HD2 H 1 1.718 0.015 . 2 . . . . 71 LYS HD2 . 17005 1 770 . 1 1 71 71 LYS HD3 H 1 1.672 0.004 . 2 . . . . 71 LYS HD3 . 17005 1 771 . 1 1 71 71 LYS HE2 H 1 2.889 0.003 . 2 . . . . 71 LYS QE . 17005 1 772 . 1 1 71 71 LYS HE3 H 1 2.889 0.003 . 2 . . . . 71 LYS QE . 17005 1 773 . 1 1 71 71 LYS HG2 H 1 1.373 0.006 . 2 . . . . 71 LYS QG . 17005 1 774 . 1 1 71 71 LYS HG3 H 1 1.373 0.006 . 2 . . . . 71 LYS QG . 17005 1 775 . 1 1 71 71 LYS C C 13 179.535 0.048 . 1 . . . . 71 LYS C . 17005 1 776 . 1 1 71 71 LYS CA C 13 59.660 0.029 . 1 . . . . 71 LYS CA . 17005 1 777 . 1 1 71 71 LYS CB C 13 32.858 0.045 . 1 . . . . 71 LYS CB . 17005 1 778 . 1 1 71 71 LYS CD C 13 29.744 0.000 . 1 . . . . 71 LYS CD . 17005 1 779 . 1 1 71 71 LYS CE C 13 41.855 0.000 . 1 . . . . 71 LYS CE . 17005 1 780 . 1 1 71 71 LYS CG C 13 25.696 0.020 . 1 . . . . 71 LYS CG . 17005 1 781 . 1 1 71 71 LYS N N 15 117.951 0.024 . 1 . . . . 71 LYS N . 17005 1 782 . 1 1 72 72 VAL H H 1 8.906 0.005 . 1 . . . . 72 VAL H . 17005 1 783 . 1 1 72 72 VAL HA H 1 3.746 0.008 . 1 . . . . 72 VAL HA . 17005 1 784 . 1 1 72 72 VAL HB H 1 2.028 0.007 . 1 . . . . 72 VAL HB . 17005 1 785 . 1 1 72 72 VAL HG11 H 1 0.919 0.010 . 1 . . . . 72 VAL QG1 . 17005 1 786 . 1 1 72 72 VAL HG12 H 1 0.919 0.010 . 1 . . . . 72 VAL QG1 . 17005 1 787 . 1 1 72 72 VAL HG13 H 1 0.919 0.010 . 1 . . . . 72 VAL QG1 . 17005 1 788 . 1 1 72 72 VAL HG21 H 1 1.067 0.012 . 1 . . . . 72 VAL QG2 . 17005 1 789 . 1 1 72 72 VAL HG22 H 1 1.067 0.012 . 1 . . . . 72 VAL QG2 . 17005 1 790 . 1 1 72 72 VAL HG23 H 1 1.067 0.012 . 1 . . . . 72 VAL QG2 . 17005 1 791 . 1 1 72 72 VAL C C 13 178.510 0.038 . 1 . . . . 72 VAL C . 17005 1 792 . 1 1 72 72 VAL CA C 13 65.988 0.030 . 1 . . . . 72 VAL CA . 17005 1 793 . 1 1 72 72 VAL CB C 13 32.234 0.047 . 1 . . . . 72 VAL CB . 17005 1 794 . 1 1 72 72 VAL CG1 C 13 22.949 0.030 . 2 . . . . 72 VAL CG1 . 17005 1 795 . 1 1 72 72 VAL CG2 C 13 20.865 0.067 . 2 . . . . 72 VAL CG2 . 17005 1 796 . 1 1 72 72 VAL N N 15 120.387 0.026 . 1 . . . . 72 VAL N . 17005 1 797 . 1 1 73 73 LEU H H 1 8.012 0.005 . 1 . . . . 73 LEU H . 17005 1 798 . 1 1 73 73 LEU HA H 1 4.319 0.006 . 1 . . . . 73 LEU HA . 17005 1 799 . 1 1 73 73 LEU HB2 H 1 1.779 0.024 . 2 . . . . 73 LEU HB2 . 17005 1 800 . 1 1 73 73 LEU HB3 H 1 1.559 0.005 . 2 . . . . 73 LEU HB3 . 17005 1 801 . 1 1 73 73 LEU HD11 H 1 0.954 0.009 . 1 . . . . 73 LEU QQD . 17005 1 802 . 1 1 73 73 LEU HD12 H 1 0.954 0.009 . 1 . . . . 73 LEU QQD . 17005 1 803 . 1 1 73 73 LEU HD13 H 1 0.954 0.009 . 1 . . . . 73 LEU QQD . 17005 1 804 . 1 1 73 73 LEU HD21 H 1 0.954 0.009 . 1 . . . . 73 LEU QQD . 17005 1 805 . 1 1 73 73 LEU HD22 H 1 0.954 0.009 . 1 . . . . 73 LEU QQD . 17005 1 806 . 1 1 73 73 LEU HD23 H 1 0.954 0.009 . 1 . . . . 73 LEU QQD . 17005 1 807 . 1 1 73 73 LEU HG H 1 0.900 0.016 . 1 . . . . 73 LEU HG . 17005 1 808 . 1 1 73 73 LEU C C 13 175.073 0.051 . 1 . . . . 73 LEU C . 17005 1 809 . 1 1 73 73 LEU CA C 13 54.141 0.039 . 1 . . . . 73 LEU CA . 17005 1 810 . 1 1 73 73 LEU CB C 13 40.990 0.036 . 1 . . . . 73 LEU CB . 17005 1 811 . 1 1 73 73 LEU CD1 C 13 23.051 0.059 . 2 . . . . 73 LEU CD1 . 17005 1 812 . 1 1 73 73 LEU CD2 C 13 23.059 0.000 . 2 . . . . 73 LEU CD2 . 17005 1 813 . 1 1 73 73 LEU CG C 13 27.303 0.002 . 1 . . . . 73 LEU CG . 17005 1 814 . 1 1 73 73 LEU N N 15 116.274 0.032 . 1 . . . . 73 LEU N . 17005 1 815 . 1 1 74 74 SER H H 1 7.395 0.009 . 1 . . . . 74 SER H . 17005 1 816 . 1 1 74 74 SER HA H 1 4.157 0.009 . 1 . . . . 74 SER HA . 17005 1 817 . 1 1 74 74 SER HB2 H 1 4.012 0.007 . 2 . . . . 74 SER QB . 17005 1 818 . 1 1 74 74 SER HB3 H 1 4.012 0.007 . 2 . . . . 74 SER QB . 17005 1 819 . 1 1 74 74 SER C C 13 175.559 0.059 . 1 . . . . 74 SER C . 17005 1 820 . 1 1 74 74 SER CA C 13 58.631 0.028 . 1 . . . . 74 SER CA . 17005 1 821 . 1 1 74 74 SER CB C 13 61.563 0.053 . 1 . . . . 74 SER CB . 17005 1 822 . 1 1 74 74 SER N N 15 112.266 0.027 . 1 . . . . 74 SER N . 17005 1 823 . 1 1 75 75 LEU H H 1 7.489 0.003 . 1 . . . . 75 LEU H . 17005 1 824 . 1 1 75 75 LEU HA H 1 4.114 0.005 . 1 . . . . 75 LEU HA . 17005 1 825 . 1 1 75 75 LEU HB2 H 1 1.792 0.014 . 2 . . . . 75 LEU HB2 . 17005 1 826 . 1 1 75 75 LEU HB3 H 1 1.412 0.009 . 2 . . . . 75 LEU HB3 . 17005 1 827 . 1 1 75 75 LEU HD11 H 1 0.835 0.020 . 1 . . . . 75 LEU QQD . 17005 1 828 . 1 1 75 75 LEU HD12 H 1 0.835 0.020 . 1 . . . . 75 LEU QQD . 17005 1 829 . 1 1 75 75 LEU HD13 H 1 0.835 0.020 . 1 . . . . 75 LEU QQD . 17005 1 830 . 1 1 75 75 LEU HD21 H 1 0.835 0.020 . 1 . . . . 75 LEU QQD . 17005 1 831 . 1 1 75 75 LEU HD22 H 1 0.835 0.020 . 1 . . . . 75 LEU QQD . 17005 1 832 . 1 1 75 75 LEU HD23 H 1 0.835 0.020 . 1 . . . . 75 LEU QQD . 17005 1 833 . 1 1 75 75 LEU HG H 1 1.627 0.000 . 1 . . . . 75 LEU HG . 17005 1 834 . 1 1 75 75 LEU C C 13 176.517 0.010 . 1 . . . . 75 LEU C . 17005 1 835 . 1 1 75 75 LEU CA C 13 55.161 0.016 . 1 . . . . 75 LEU CA . 17005 1 836 . 1 1 75 75 LEU CB C 13 41.487 0.015 . 1 . . . . 75 LEU CB . 17005 1 837 . 1 1 75 75 LEU CD1 C 13 25.139 0.114 . 2 . . . . 75 LEU CD1 . 17005 1 838 . 1 1 75 75 LEU CD2 C 13 22.359 0.013 . 2 . . . . 75 LEU CD2 . 17005 1 839 . 1 1 75 75 LEU CG C 13 26.998 0.000 . 1 . . . . 75 LEU CG . 17005 1 840 . 1 1 75 75 LEU N N 15 116.148 0.029 . 1 . . . . 75 LEU N . 17005 1 841 . 1 1 76 76 ALA H H 1 9.257 0.009 . 1 . . . . 76 ALA H . 17005 1 842 . 1 1 76 76 ALA HA H 1 4.579 0.005 . 1 . . . . 76 ALA HA . 17005 1 843 . 1 1 76 76 ALA HB1 H 1 1.560 0.011 . 1 . . . . 76 ALA QB . 17005 1 844 . 1 1 76 76 ALA HB2 H 1 1.560 0.011 . 1 . . . . 76 ALA QB . 17005 1 845 . 1 1 76 76 ALA HB3 H 1 1.560 0.011 . 1 . . . . 76 ALA QB . 17005 1 846 . 1 1 76 76 ALA C C 13 178.460 0.021 . 1 . . . . 76 ALA C . 17005 1 847 . 1 1 76 76 ALA CA C 13 53.281 0.059 . 1 . . . . 76 ALA CA . 17005 1 848 . 1 1 76 76 ALA CB C 13 19.844 0.025 . 1 . . . . 76 ALA CB . 17005 1 849 . 1 1 76 76 ALA N N 15 122.638 0.038 . 1 . . . . 76 ALA N . 17005 1 850 . 1 1 77 77 ALA H H 1 7.611 0.007 . 1 . . . . 77 ALA H . 17005 1 851 . 1 1 77 77 ALA HA H 1 4.910 0.009 . 1 . . . . 77 ALA HA . 17005 1 852 . 1 1 77 77 ALA HB1 H 1 0.037 0.008 . 1 . . . . 77 ALA QB . 17005 1 853 . 1 1 77 77 ALA HB2 H 1 0.037 0.008 . 1 . . . . 77 ALA QB . 17005 1 854 . 1 1 77 77 ALA HB3 H 1 0.037 0.008 . 1 . . . . 77 ALA QB . 17005 1 855 . 1 1 77 77 ALA C C 13 174.835 0.047 . 1 . . . . 77 ALA C . 17005 1 856 . 1 1 77 77 ALA CA C 13 50.171 0.030 . 1 . . . . 77 ALA CA . 17005 1 857 . 1 1 77 77 ALA CB C 13 20.416 0.045 . 1 . . . . 77 ALA CB . 17005 1 858 . 1 1 77 77 ALA N N 15 116.137 0.070 . 1 . . . . 77 ALA N . 17005 1 859 . 1 1 78 78 VAL H H 1 8.241 0.004 . 1 . . . . 78 VAL H . 17005 1 860 . 1 1 78 78 VAL HA H 1 4.997 0.008 . 1 . . . . 78 VAL HA . 17005 1 861 . 1 1 78 78 VAL HB H 1 2.033 0.007 . 1 . . . . 78 VAL HB . 17005 1 862 . 1 1 78 78 VAL HG11 H 1 0.863 0.014 . 1 . . . . 78 VAL QG1 . 17005 1 863 . 1 1 78 78 VAL HG12 H 1 0.863 0.014 . 1 . . . . 78 VAL QG1 . 17005 1 864 . 1 1 78 78 VAL HG13 H 1 0.863 0.014 . 1 . . . . 78 VAL QG1 . 17005 1 865 . 1 1 78 78 VAL HG21 H 1 0.784 0.007 . 1 . . . . 78 VAL QG2 . 17005 1 866 . 1 1 78 78 VAL HG22 H 1 0.784 0.007 . 1 . . . . 78 VAL QG2 . 17005 1 867 . 1 1 78 78 VAL HG23 H 1 0.784 0.007 . 1 . . . . 78 VAL QG2 . 17005 1 868 . 1 1 78 78 VAL C C 13 172.214 0.013 . 1 . . . . 78 VAL C . 17005 1 869 . 1 1 78 78 VAL CA C 13 58.880 0.036 . 1 . . . . 78 VAL CA . 17005 1 870 . 1 1 78 78 VAL CB C 13 33.726 0.063 . 1 . . . . 78 VAL CB . 17005 1 871 . 1 1 78 78 VAL CG1 C 13 20.082 0.028 . 2 . . . . 78 VAL CG1 . 17005 1 872 . 1 1 78 78 VAL CG2 C 13 22.183 0.066 . 2 . . . . 78 VAL CG2 . 17005 1 873 . 1 1 78 78 VAL N N 15 114.193 0.037 . 1 . . . . 78 VAL N . 17005 1 874 . 1 1 79 79 GLN H H 1 9.883 0.009 . 1 . . . . 79 GLN H . 17005 1 875 . 1 1 79 79 GLN HA H 1 5.141 0.014 . 1 . . . . 79 GLN HA . 17005 1 876 . 1 1 79 79 GLN HB2 H 1 2.073 0.000 . 2 . . . . 79 GLN HB2 . 17005 1 877 . 1 1 79 79 GLN HB3 H 1 1.915 0.023 . 2 . . . . 79 GLN HB3 . 17005 1 878 . 1 1 79 79 GLN HE21 H 1 7.760 0.006 . 2 . . . . 79 GLN HE21 . 17005 1 879 . 1 1 79 79 GLN HE22 H 1 7.106 0.003 . 2 . . . . 79 GLN HE22 . 17005 1 880 . 1 1 79 79 GLN C C 13 173.888 0.017 . 1 . . . . 79 GLN C . 17005 1 881 . 1 1 79 79 GLN CA C 13 54.305 0.061 . 1 . . . . 79 GLN CA . 17005 1 882 . 1 1 79 79 GLN CB C 13 32.112 0.024 . 1 . . . . 79 GLN CB . 17005 1 883 . 1 1 79 79 GLN CG C 13 34.860 0.000 . 1 . . . . 79 GLN CG . 17005 1 884 . 1 1 79 79 GLN N N 15 126.360 0.042 . 1 . . . . 79 GLN N . 17005 1 885 . 1 1 79 79 GLN NE2 N 15 114.411 0.021 . 1 . . . . 79 GLN NE2 . 17005 1 886 . 1 1 80 80 LEU H H 1 8.923 0.006 . 1 . . . . 80 LEU H . 17005 1 887 . 1 1 80 80 LEU HA H 1 4.700 0.000 . 1 . . . . 80 LEU HA . 17005 1 888 . 1 1 80 80 LEU C C 13 176.928 0.000 . 1 . . . . 80 LEU C . 17005 1 889 . 1 1 80 80 LEU CA C 13 54.507 0.000 . 1 . . . . 80 LEU CA . 17005 1 890 . 1 1 80 80 LEU CB C 13 41.134 0.000 . 1 . . . . 80 LEU CB . 17005 1 891 . 1 1 80 80 LEU N N 15 126.972 0.045 . 1 . . . . 80 LEU N . 17005 1 892 . 1 1 81 81 HIS HA H 1 4.559 0.012 . 1 . . . . 81 HIS HA . 17005 1 893 . 1 1 81 81 HIS HB2 H 1 2.854 0.008 . 2 . . . . 81 HIS HB2 . 17005 1 894 . 1 1 81 81 HIS HB3 H 1 2.780 0.012 . 2 . . . . 81 HIS HB3 . 17005 1 895 . 1 1 81 81 HIS C C 13 174.493 0.029 . 1 . . . . 81 HIS C . 17005 1 896 . 1 1 81 81 HIS CA C 13 58.314 0.035 . 1 . . . . 81 HIS CA . 17005 1 897 . 1 1 81 81 HIS CB C 13 29.299 0.029 . 1 . . . . 81 HIS CB . 17005 1 898 . 1 1 82 82 GLY H H 1 8.518 0.008 . 1 . . . . 82 GLY H . 17005 1 899 . 1 1 82 82 GLY HA2 H 1 3.674 0.020 . 2 . . . . 82 GLY QA . 17005 1 900 . 1 1 82 82 GLY HA3 H 1 3.674 0.020 . 2 . . . . 82 GLY QA . 17005 1 901 . 1 1 82 82 GLY C C 13 173.403 0.000 . 1 . . . . 82 GLY C . 17005 1 902 . 1 1 82 82 GLY CA C 13 46.666 0.037 . 1 . . . . 82 GLY CA . 17005 1 903 . 1 1 82 82 GLY N N 15 111.211 0.044 . 1 . . . . 82 GLY N . 17005 1 904 . 1 1 83 83 ASN H H 1 8.398 0.002 . 1 . . . . 83 ASN H . 17005 1 905 . 1 1 83 83 ASN HA H 1 5.002 0.004 . 1 . . . . 83 ASN HA . 17005 1 906 . 1 1 83 83 ASN HB2 H 1 2.933 0.008 . 2 . . . . 83 ASN HB2 . 17005 1 907 . 1 1 83 83 ASN HB3 H 1 2.654 0.011 . 2 . . . . 83 ASN HB3 . 17005 1 908 . 1 1 83 83 ASN C C 13 174.900 0.015 . 1 . . . . 83 ASN C . 17005 1 909 . 1 1 83 83 ASN CA C 13 57.639 0.000 . 1 . . . . 83 ASN CA . 17005 1 910 . 1 1 83 83 ASN CB C 13 38.276 0.039 . 1 . . . . 83 ASN CB . 17005 1 911 . 1 1 83 83 ASN N N 15 123.425 0.012 . 1 . . . . 83 ASN N . 17005 1 912 . 1 1 84 84 GLU H H 1 9.467 0.008 . 1 . . . . 84 GLU H . 17005 1 913 . 1 1 84 84 GLU HA H 1 3.726 0.014 . 1 . . . . 84 GLU HA . 17005 1 914 . 1 1 84 84 GLU HB2 H 1 1.653 0.008 . 1 . . . . 84 GLU HB2 . 17005 1 915 . 1 1 84 84 GLU HB3 H 1 1.653 0.008 . 1 . . . . 84 GLU HB3 . 17005 1 916 . 1 1 84 84 GLU C C 13 176.564 0.082 . 1 . . . . 84 GLU C . 17005 1 917 . 1 1 84 84 GLU CA C 13 59.298 0.033 . 1 . . . . 84 GLU CA . 17005 1 918 . 1 1 84 84 GLU CB C 13 28.431 0.011 . 1 . . . . 84 GLU CB . 17005 1 919 . 1 1 84 84 GLU CG C 13 35.611 0.000 . 1 . . . . 84 GLU CG . 17005 1 920 . 1 1 84 84 GLU N N 15 121.088 0.079 . 1 . . . . 84 GLU N . 17005 1 921 . 1 1 85 85 GLU H H 1 8.024 0.006 . 1 . . . . 85 GLU H . 17005 1 922 . 1 1 85 85 GLU HA H 1 4.603 0.008 . 1 . . . . 85 GLU HA . 17005 1 923 . 1 1 85 85 GLU HB2 H 1 2.173 0.008 . 2 . . . . 85 GLU HB2 . 17005 1 924 . 1 1 85 85 GLU HB3 H 1 2.534 0.026 . 2 . . . . 85 GLU HB3 . 17005 1 925 . 1 1 85 85 GLU HG2 H 1 2.433 0.019 . 2 . . . . 85 GLU HG2 . 17005 1 926 . 1 1 85 85 GLU HG3 H 1 2.589 0.000 . 2 . . . . 85 GLU HG3 . 17005 1 927 . 1 1 85 85 GLU C C 13 176.417 0.027 . 1 . . . . 85 GLU C . 17005 1 928 . 1 1 85 85 GLU CA C 13 54.671 0.031 . 1 . . . . 85 GLU CA . 17005 1 929 . 1 1 85 85 GLU CB C 13 30.703 0.040 . 1 . . . . 85 GLU CB . 17005 1 930 . 1 1 85 85 GLU CG C 13 36.786 0.026 . 1 . . . . 85 GLU CG . 17005 1 931 . 1 1 85 85 GLU N N 15 122.479 0.048 . 1 . . . . 85 GLU N . 17005 1 932 . 1 1 86 86 GLN H H 1 8.784 0.005 . 1 . . . . 86 GLN H . 17005 1 933 . 1 1 86 86 GLN HA H 1 3.997 0.016 . 1 . . . . 86 GLN HA . 17005 1 934 . 1 1 86 86 GLN HB2 H 1 2.446 0.032 . 2 . . . . 86 GLN HB2 . 17005 1 935 . 1 1 86 86 GLN HB3 H 1 2.244 0.033 . 2 . . . . 86 GLN HB3 . 17005 1 936 . 1 1 86 86 GLN HE21 H 1 6.966 0.000 . 2 . . . . 86 GLN HE21 . 17005 1 937 . 1 1 86 86 GLN HE22 H 1 7.603 0.000 . 2 . . . . 86 GLN HE22 . 17005 1 938 . 1 1 86 86 GLN C C 13 177.166 0.025 . 1 . . . . 86 GLN C . 17005 1 939 . 1 1 86 86 GLN CA C 13 59.254 0.017 . 1 . . . . 86 GLN CA . 17005 1 940 . 1 1 86 86 GLN CB C 13 29.849 0.051 . 1 . . . . 86 GLN CB . 17005 1 941 . 1 1 86 86 GLN CG C 13 34.297 0.000 . 1 . . . . 86 GLN CG . 17005 1 942 . 1 1 86 86 GLN N N 15 119.916 0.035 . 1 . . . . 86 GLN N . 17005 1 943 . 1 1 86 86 GLN NE2 N 15 112.744 0.120 . 1 . . . . 86 GLN NE2 . 17005 1 944 . 1 1 87 87 LEU H H 1 8.664 0.004 . 1 . . . . 87 LEU H . 17005 1 945 . 1 1 87 87 LEU HA H 1 4.340 0.008 . 1 . . . . 87 LEU HA . 17005 1 946 . 1 1 87 87 LEU HB2 H 1 1.771 0.007 . 2 . . . . 87 LEU QB . 17005 1 947 . 1 1 87 87 LEU HB3 H 1 1.771 0.007 . 2 . . . . 87 LEU QB . 17005 1 948 . 1 1 87 87 LEU HD11 H 1 0.972 0.009 . 1 . . . . 87 LEU QD1 . 17005 1 949 . 1 1 87 87 LEU HD12 H 1 0.972 0.009 . 1 . . . . 87 LEU QD1 . 17005 1 950 . 1 1 87 87 LEU HD13 H 1 0.972 0.009 . 1 . . . . 87 LEU QD1 . 17005 1 951 . 1 1 87 87 LEU HD21 H 1 1.000 0.004 . 1 . . . . 87 LEU QD2 . 17005 1 952 . 1 1 87 87 LEU HD22 H 1 1.000 0.004 . 1 . . . . 87 LEU QD2 . 17005 1 953 . 1 1 87 87 LEU HD23 H 1 1.000 0.004 . 1 . . . . 87 LEU QD2 . 17005 1 954 . 1 1 87 87 LEU HG H 1 1.637 0.005 . 1 . . . . 87 LEU HG . 17005 1 955 . 1 1 87 87 LEU C C 13 179.783 0.015 . 1 . . . . 87 LEU C . 17005 1 956 . 1 1 87 87 LEU CA C 13 58.679 0.036 . 1 . . . . 87 LEU CA . 17005 1 957 . 1 1 87 87 LEU CB C 13 41.163 0.040 . 1 . . . . 87 LEU CB . 17005 1 958 . 1 1 87 87 LEU CD1 C 13 24.984 0.047 . 2 . . . . 87 LEU CD1 . 17005 1 959 . 1 1 87 87 LEU CD2 C 13 23.600 0.012 . 2 . . . . 87 LEU CD2 . 17005 1 960 . 1 1 87 87 LEU CG C 13 27.199 0.024 . 1 . . . . 87 LEU CG . 17005 1 961 . 1 1 87 87 LEU N N 15 118.607 0.042 . 1 . . . . 87 LEU N . 17005 1 962 . 1 1 88 88 TYR H H 1 7.741 0.008 . 1 . . . . 88 TYR H . 17005 1 963 . 1 1 88 88 TYR HA H 1 4.008 0.009 . 1 . . . . 88 TYR HA . 17005 1 964 . 1 1 88 88 TYR HB2 H 1 3.128 0.010 . 2 . . . . 88 TYR HB2 . 17005 1 965 . 1 1 88 88 TYR HB3 H 1 3.446 0.013 . 2 . . . . 88 TYR HB3 . 17005 1 966 . 1 1 88 88 TYR HD1 H 1 6.936 0.005 . 3 . . . . 88 TYR QD . 17005 1 967 . 1 1 88 88 TYR HD2 H 1 6.936 0.005 . 3 . . . . 88 TYR QD . 17005 1 968 . 1 1 88 88 TYR HE1 H 1 6.824 0.004 . 3 . . . . 88 TYR QE . 17005 1 969 . 1 1 88 88 TYR HE2 H 1 6.824 0.004 . 3 . . . . 88 TYR QE . 17005 1 970 . 1 1 88 88 TYR C C 13 177.115 0.019 . 1 . . . . 88 TYR C . 17005 1 971 . 1 1 88 88 TYR CA C 13 61.396 0.025 . 1 . . . . 88 TYR CA . 17005 1 972 . 1 1 88 88 TYR CB C 13 38.373 0.067 . 1 . . . . 88 TYR CB . 17005 1 973 . 1 1 88 88 TYR N N 15 122.944 0.048 . 1 . . . . 88 TYR N . 17005 1 974 . 1 1 89 89 ILE H H 1 8.233 0.007 . 1 . . . . 89 ILE H . 17005 1 975 . 1 1 89 89 ILE HA H 1 3.405 0.007 . 1 . . . . 89 ILE HA . 17005 1 976 . 1 1 89 89 ILE HB H 1 1.999 0.006 . 1 . . . . 89 ILE HB . 17005 1 977 . 1 1 89 89 ILE HD11 H 1 0.368 0.005 . 1 . . . . 89 ILE QD1 . 17005 1 978 . 1 1 89 89 ILE HD12 H 1 0.368 0.005 . 1 . . . . 89 ILE QD1 . 17005 1 979 . 1 1 89 89 ILE HD13 H 1 0.368 0.005 . 1 . . . . 89 ILE QD1 . 17005 1 980 . 1 1 89 89 ILE HG12 H 1 1.784 0.000 . 2 . . . . 89 ILE HG12 . 17005 1 981 . 1 1 89 89 ILE HG13 H 1 0.675 0.000 . 2 . . . . 89 ILE HG13 . 17005 1 982 . 1 1 89 89 ILE HG21 H 1 1.083 0.013 . 1 . . . . 89 ILE QG2 . 17005 1 983 . 1 1 89 89 ILE HG22 H 1 1.083 0.013 . 1 . . . . 89 ILE QG2 . 17005 1 984 . 1 1 89 89 ILE HG23 H 1 1.083 0.013 . 1 . . . . 89 ILE QG2 . 17005 1 985 . 1 1 89 89 ILE C C 13 177.158 0.022 . 1 . . . . 89 ILE C . 17005 1 986 . 1 1 89 89 ILE CA C 13 66.514 0.036 . 1 . . . . 89 ILE CA . 17005 1 987 . 1 1 89 89 ILE CB C 13 38.169 0.034 . 1 . . . . 89 ILE CB . 17005 1 988 . 1 1 89 89 ILE CD1 C 13 13.433 0.036 . 1 . . . . 89 ILE CD1 . 17005 1 989 . 1 1 89 89 ILE CG1 C 13 30.403 0.000 . 1 . . . . 89 ILE CG1 . 17005 1 990 . 1 1 89 89 ILE CG2 C 13 18.609 0.035 . 1 . . . . 89 ILE CG2 . 17005 1 991 . 1 1 89 89 ILE N N 15 120.238 0.031 . 1 . . . . 89 ILE N . 17005 1 992 . 1 1 90 90 ASP H H 1 9.444 0.012 . 1 . . . . 90 ASP H . 17005 1 993 . 1 1 90 90 ASP HA H 1 4.226 0.012 . 1 . . . . 90 ASP HA . 17005 1 994 . 1 1 90 90 ASP HB2 H 1 2.682 0.011 . 2 . . . . 90 ASP HB2 . 17005 1 995 . 1 1 90 90 ASP HB3 H 1 2.946 0.011 . 2 . . . . 90 ASP HB3 . 17005 1 996 . 1 1 90 90 ASP C C 13 179.605 0.023 . 1 . . . . 90 ASP C . 17005 1 997 . 1 1 90 90 ASP CA C 13 57.821 0.038 . 1 . . . . 90 ASP CA . 17005 1 998 . 1 1 90 90 ASP CB C 13 40.441 0.052 . 1 . . . . 90 ASP CB . 17005 1 999 . 1 1 90 90 ASP N N 15 121.254 0.062 . 1 . . . . 90 ASP N . 17005 1 1000 . 1 1 91 91 THR H H 1 7.944 0.013 . 1 . . . . 91 THR H . 17005 1 1001 . 1 1 91 91 THR HA H 1 3.816 0.009 . 1 . . . . 91 THR HA . 17005 1 1002 . 1 1 91 91 THR HB H 1 4.140 0.007 . 1 . . . . 91 THR HB . 17005 1 1003 . 1 1 91 91 THR HG21 H 1 1.143 0.004 . 1 . . . . 91 THR QG2 . 17005 1 1004 . 1 1 91 91 THR HG22 H 1 1.143 0.004 . 1 . . . . 91 THR QG2 . 17005 1 1005 . 1 1 91 91 THR HG23 H 1 1.143 0.004 . 1 . . . . 91 THR QG2 . 17005 1 1006 . 1 1 91 91 THR C C 13 176.712 0.037 . 1 . . . . 91 THR C . 17005 1 1007 . 1 1 91 91 THR CA C 13 66.402 0.033 . 1 . . . . 91 THR CA . 17005 1 1008 . 1 1 91 91 THR CB C 13 68.524 0.039 . 1 . . . . 91 THR CB . 17005 1 1009 . 1 1 91 91 THR CG2 C 13 21.617 0.006 . 1 . . . . 91 THR CG2 . 17005 1 1010 . 1 1 91 91 THR N N 15 118.222 0.057 . 1 . . . . 91 THR N . 17005 1 1011 . 1 1 92 92 LEU H H 1 8.777 0.009 . 1 . . . . 92 LEU H . 17005 1 1012 . 1 1 92 92 LEU HA H 1 3.760 0.011 . 1 . . . . 92 LEU HA . 17005 1 1013 . 1 1 92 92 LEU HB2 H 1 1.977 0.011 . 2 . . . . 92 LEU HB2 . 17005 1 1014 . 1 1 92 92 LEU HB3 H 1 1.183 0.005 . 2 . . . . 92 LEU HB3 . 17005 1 1015 . 1 1 92 92 LEU HD11 H 1 0.984 0.005 . 1 . . . . 92 LEU QD1 . 17005 1 1016 . 1 1 92 92 LEU HD12 H 1 0.984 0.005 . 1 . . . . 92 LEU QD1 . 17005 1 1017 . 1 1 92 92 LEU HD13 H 1 0.984 0.005 . 1 . . . . 92 LEU QD1 . 17005 1 1018 . 1 1 92 92 LEU HD21 H 1 0.741 0.009 . 1 . . . . 92 LEU QD2 . 17005 1 1019 . 1 1 92 92 LEU HD22 H 1 0.741 0.009 . 1 . . . . 92 LEU QD2 . 17005 1 1020 . 1 1 92 92 LEU HD23 H 1 0.741 0.009 . 1 . . . . 92 LEU QD2 . 17005 1 1021 . 1 1 92 92 LEU HG H 1 1.367 0.005 . 1 . . . . 92 LEU HG . 17005 1 1022 . 1 1 92 92 LEU C C 13 177.312 0.010 . 1 . . . . 92 LEU C . 17005 1 1023 . 1 1 92 92 LEU CA C 13 57.858 0.040 . 1 . . . . 92 LEU CA . 17005 1 1024 . 1 1 92 92 LEU CB C 13 41.296 0.034 . 1 . . . . 92 LEU CB . 17005 1 1025 . 1 1 92 92 LEU CD1 C 13 24.299 0.000 . 2 . . . . 92 LEU CD1 . 17005 1 1026 . 1 1 92 92 LEU CD2 C 13 24.243 0.046 . 2 . . . . 92 LEU CD2 . 17005 1 1027 . 1 1 92 92 LEU CG C 13 26.729 0.057 . 1 . . . . 92 LEU CG . 17005 1 1028 . 1 1 92 92 LEU N N 15 124.638 0.041 . 1 . . . . 92 LEU N . 17005 1 1029 . 1 1 93 93 ARG H H 1 9.096 0.007 . 1 . . . . 93 ARG H . 17005 1 1030 . 1 1 93 93 ARG HA H 1 3.982 0.021 . 1 . . . . 93 ARG HA . 17005 1 1031 . 1 1 93 93 ARG HB2 H 1 1.857 0.082 . 2 . . . . 93 ARG HB2 . 17005 1 1032 . 1 1 93 93 ARG HB3 H 1 1.639 0.010 . 2 . . . . 93 ARG HB3 . 17005 1 1033 . 1 1 93 93 ARG HD2 H 1 3.440 0.032 . 2 . . . . 93 ARG HD2 . 17005 1 1034 . 1 1 93 93 ARG HD3 H 1 3.087 0.000 . 2 . . . . 93 ARG HD3 . 17005 1 1035 . 1 1 93 93 ARG HG2 H 1 0.792 0.009 . 2 . . . . 93 ARG QG . 17005 1 1036 . 1 1 93 93 ARG HG3 H 1 0.792 0.009 . 2 . . . . 93 ARG QG . 17005 1 1037 . 1 1 93 93 ARG C C 13 178.003 0.020 . 1 . . . . 93 ARG C . 17005 1 1038 . 1 1 93 93 ARG CA C 13 57.867 0.051 . 1 . . . . 93 ARG CA . 17005 1 1039 . 1 1 93 93 ARG CB C 13 32.254 0.029 . 1 . . . . 93 ARG CB . 17005 1 1040 . 1 1 93 93 ARG CD C 13 45.335 0.000 . 1 . . . . 93 ARG CD . 17005 1 1041 . 1 1 93 93 ARG CG C 13 23.545 0.027 . 1 . . . . 93 ARG CG . 17005 1 1042 . 1 1 93 93 ARG N N 15 118.402 0.023 . 1 . . . . 93 ARG N . 17005 1 1043 . 1 1 94 94 GLU H H 1 7.252 0.008 . 1 . . . . 94 GLU H . 17005 1 1044 . 1 1 94 94 GLU HA H 1 4.051 0.010 . 1 . . . . 94 GLU HA . 17005 1 1045 . 1 1 94 94 GLU HB2 H 1 2.018 0.013 . 2 . . . . 94 GLU QB . 17005 1 1046 . 1 1 94 94 GLU HB3 H 1 2.018 0.013 . 2 . . . . 94 GLU QB . 17005 1 1047 . 1 1 94 94 GLU HG2 H 1 2.242 0.008 . 2 . . . . 94 GLU HG2 . 17005 1 1048 . 1 1 94 94 GLU HG3 H 1 2.341 0.014 . 2 . . . . 94 GLU HG3 . 17005 1 1049 . 1 1 94 94 GLU C C 13 176.975 0.019 . 1 . . . . 94 GLU C . 17005 1 1050 . 1 1 94 94 GLU CA C 13 58.247 0.033 . 1 . . . . 94 GLU CA . 17005 1 1051 . 1 1 94 94 GLU CB C 13 29.743 0.026 . 1 . . . . 94 GLU CB . 17005 1 1052 . 1 1 94 94 GLU CG C 13 36.222 0.000 . 1 . . . . 94 GLU CG . 17005 1 1053 . 1 1 94 94 GLU N N 15 116.645 0.058 . 1 . . . . 94 GLU N . 17005 1 1054 . 1 1 95 95 ALA H H 1 7.185 0.003 . 1 . . . . 95 ALA H . 17005 1 1055 . 1 1 95 95 ALA HA H 1 4.240 0.010 . 1 . . . . 95 ALA HA . 17005 1 1056 . 1 1 95 95 ALA HB1 H 1 1.340 0.009 . 1 . . . . 95 ALA QB . 17005 1 1057 . 1 1 95 95 ALA HB2 H 1 1.340 0.009 . 1 . . . . 95 ALA QB . 17005 1 1058 . 1 1 95 95 ALA HB3 H 1 1.340 0.009 . 1 . . . . 95 ALA QB . 17005 1 1059 . 1 1 95 95 ALA C C 13 177.584 0.019 . 1 . . . . 95 ALA C . 17005 1 1060 . 1 1 95 95 ALA CA C 13 52.932 0.013 . 1 . . . . 95 ALA CA . 17005 1 1061 . 1 1 95 95 ALA CB C 13 20.644 0.021 . 1 . . . . 95 ALA CB . 17005 1 1062 . 1 1 95 95 ALA N N 15 120.172 0.028 . 1 . . . . 95 ALA N . 17005 1 1063 . 1 1 96 96 LEU H H 1 8.004 0.008 . 1 . . . . 96 LEU H . 17005 1 1064 . 1 1 96 96 LEU HA H 1 4.291 0.000 . 1 . . . . 96 LEU HA . 17005 1 1065 . 1 1 96 96 LEU C C 13 174.698 0.000 . 1 . . . . 96 LEU C . 17005 1 1066 . 1 1 96 96 LEU CA C 13 52.735 0.000 . 1 . . . . 96 LEU CA . 17005 1 1067 . 1 1 96 96 LEU CB C 13 43.969 0.000 . 1 . . . . 96 LEU CB . 17005 1 1068 . 1 1 96 96 LEU N N 15 120.815 0.038 . 1 . . . . 96 LEU N . 17005 1 1069 . 1 1 97 97 PRO HA H 1 4.373 0.006 . 1 . . . . 97 PRO HA . 17005 1 1070 . 1 1 97 97 PRO HB2 H 1 1.453 0.003 . 2 . . . . 97 PRO HB2 . 17005 1 1071 . 1 1 97 97 PRO HB3 H 1 2.444 0.009 . 2 . . . . 97 PRO HB3 . 17005 1 1072 . 1 1 97 97 PRO HG2 H 1 2.075 0.014 . 2 . . . . 97 PRO HG2 . 17005 1 1073 . 1 1 97 97 PRO HG3 H 1 1.986 0.014 . 2 . . . . 97 PRO HG3 . 17005 1 1074 . 1 1 97 97 PRO C C 13 177.697 0.017 . 1 . . . . 97 PRO C . 17005 1 1075 . 1 1 97 97 PRO CA C 13 63.329 0.054 . 1 . . . . 97 PRO CA . 17005 1 1076 . 1 1 97 97 PRO CB C 13 32.234 0.023 . 1 . . . . 97 PRO CB . 17005 1 1077 . 1 1 97 97 PRO CD C 13 52.322 0.000 . 1 . . . . 97 PRO CD . 17005 1 1078 . 1 1 98 98 ALA H H 1 8.613 0.004 . 1 . . . . 98 ALA H . 17005 1 1079 . 1 1 98 98 ALA HA H 1 3.986 0.015 . 1 . . . . 98 ALA HA . 17005 1 1080 . 1 1 98 98 ALA HB1 H 1 1.490 0.010 . 1 . . . . 98 ALA QB . 17005 1 1081 . 1 1 98 98 ALA HB2 H 1 1.490 0.010 . 1 . . . . 98 ALA QB . 17005 1 1082 . 1 1 98 98 ALA HB3 H 1 1.490 0.010 . 1 . . . . 98 ALA QB . 17005 1 1083 . 1 1 98 98 ALA C C 13 177.768 0.005 . 1 . . . . 98 ALA C . 17005 1 1084 . 1 1 98 98 ALA CA C 13 55.157 0.025 . 1 . . . . 98 ALA CA . 17005 1 1085 . 1 1 98 98 ALA CB C 13 19.113 0.055 . 1 . . . . 98 ALA CB . 17005 1 1086 . 1 1 98 98 ALA N N 15 124.006 0.044 . 1 . . . . 98 ALA N . 17005 1 1087 . 1 1 99 99 HIS H H 1 7.556 0.019 . 1 . . . . 99 HIS H . 17005 1 1088 . 1 1 99 99 HIS HA H 1 4.539 0.013 . 1 . . . . 99 HIS HA . 17005 1 1089 . 1 1 99 99 HIS HB2 H 1 3.428 0.006 . 2 . . . . 99 HIS HB2 . 17005 1 1090 . 1 1 99 99 HIS HB3 H 1 2.982 0.021 . 2 . . . . 99 HIS HB3 . 17005 1 1091 . 1 1 99 99 HIS HD2 H 1 7.031 0.006 . 1 . . . . 99 HIS HD2 . 17005 1 1092 . 1 1 99 99 HIS HE1 H 1 7.772 0.005 . 1 . . . . 99 HIS HE1 . 17005 1 1093 . 1 1 99 99 HIS C C 13 174.741 0.019 . 1 . . . . 99 HIS C . 17005 1 1094 . 1 1 99 99 HIS CA C 13 56.830 0.036 . 1 . . . . 99 HIS CA . 17005 1 1095 . 1 1 99 99 HIS CB C 13 29.653 0.048 . 1 . . . . 99 HIS CB . 17005 1 1096 . 1 1 99 99 HIS N N 15 110.361 0.037 . 1 . . . . 99 HIS N . 17005 1 1097 . 1 1 100 100 VAL H H 1 7.538 0.003 . 1 . . . . 100 VAL H . 17005 1 1098 . 1 1 100 100 VAL HA H 1 3.812 0.006 . 1 . . . . 100 VAL HA . 17005 1 1099 . 1 1 100 100 VAL HB H 1 1.815 0.011 . 1 . . . . 100 VAL HB . 17005 1 1100 . 1 1 100 100 VAL HG11 H 1 0.721 0.007 . 1 . . . . 100 VAL QG1 . 17005 1 1101 . 1 1 100 100 VAL HG12 H 1 0.721 0.007 . 1 . . . . 100 VAL QG1 . 17005 1 1102 . 1 1 100 100 VAL HG13 H 1 0.721 0.007 . 1 . . . . 100 VAL QG1 . 17005 1 1103 . 1 1 100 100 VAL HG21 H 1 0.489 0.004 . 1 . . . . 100 VAL QG2 . 17005 1 1104 . 1 1 100 100 VAL HG22 H 1 0.489 0.004 . 1 . . . . 100 VAL QG2 . 17005 1 1105 . 1 1 100 100 VAL HG23 H 1 0.489 0.004 . 1 . . . . 100 VAL QG2 . 17005 1 1106 . 1 1 100 100 VAL C C 13 174.569 0.018 . 1 . . . . 100 VAL C . 17005 1 1107 . 1 1 100 100 VAL CA C 13 62.358 0.043 . 1 . . . . 100 VAL CA . 17005 1 1108 . 1 1 100 100 VAL CB C 13 31.584 0.042 . 1 . . . . 100 VAL CB . 17005 1 1109 . 1 1 100 100 VAL CG1 C 13 21.368 0.020 . 2 . . . . 100 VAL CG1 . 17005 1 1110 . 1 1 100 100 VAL CG2 C 13 21.239 0.015 . 2 . . . . 100 VAL CG2 . 17005 1 1111 . 1 1 100 100 VAL N N 15 124.313 0.038 . 1 . . . . 100 VAL N . 17005 1 1112 . 1 1 101 101 ALA H H 1 7.759 0.009 . 1 . . . . 101 ALA H . 17005 1 1113 . 1 1 101 101 ALA HA H 1 4.540 0.007 . 1 . . . . 101 ALA HA . 17005 1 1114 . 1 1 101 101 ALA HB1 H 1 1.593 0.006 . 1 . . . . 101 ALA QB . 17005 1 1115 . 1 1 101 101 ALA HB2 H 1 1.593 0.006 . 1 . . . . 101 ALA QB . 17005 1 1116 . 1 1 101 101 ALA HB3 H 1 1.593 0.006 . 1 . . . . 101 ALA QB . 17005 1 1117 . 1 1 101 101 ALA C C 13 176.074 0.025 . 1 . . . . 101 ALA C . 17005 1 1118 . 1 1 101 101 ALA CA C 13 51.868 0.026 . 1 . . . . 101 ALA CA . 17005 1 1119 . 1 1 101 101 ALA CB C 13 21.646 0.050 . 1 . . . . 101 ALA CB . 17005 1 1120 . 1 1 101 101 ALA N N 15 130.817 0.044 . 1 . . . . 101 ALA N . 17005 1 1121 . 1 1 102 102 ILE H H 1 9.227 0.007 . 1 . . . . 102 ILE H . 17005 1 1122 . 1 1 102 102 ILE HA H 1 4.615 0.006 . 1 . . . . 102 ILE HA . 17005 1 1123 . 1 1 102 102 ILE HB H 1 2.184 0.009 . 1 . . . . 102 ILE HB . 17005 1 1124 . 1 1 102 102 ILE HD11 H 1 0.881 0.001 . 1 . . . . 102 ILE QD1 . 17005 1 1125 . 1 1 102 102 ILE HD12 H 1 0.881 0.001 . 1 . . . . 102 ILE QD1 . 17005 1 1126 . 1 1 102 102 ILE HD13 H 1 0.881 0.001 . 1 . . . . 102 ILE QD1 . 17005 1 1127 . 1 1 102 102 ILE HG12 H 1 1.691 0.000 . 2 . . . . 102 ILE HG12 . 17005 1 1128 . 1 1 102 102 ILE HG13 H 1 0.562 0.000 . 2 . . . . 102 ILE HG13 . 17005 1 1129 . 1 1 102 102 ILE HG21 H 1 0.849 0.011 . 1 . . . . 102 ILE QG2 . 17005 1 1130 . 1 1 102 102 ILE HG22 H 1 0.849 0.011 . 1 . . . . 102 ILE QG2 . 17005 1 1131 . 1 1 102 102 ILE HG23 H 1 0.849 0.011 . 1 . . . . 102 ILE QG2 . 17005 1 1132 . 1 1 102 102 ILE C C 13 174.839 0.016 . 1 . . . . 102 ILE C . 17005 1 1133 . 1 1 102 102 ILE CA C 13 61.371 0.055 . 1 . . . . 102 ILE CA . 17005 1 1134 . 1 1 102 102 ILE CB C 13 39.498 0.032 . 1 . . . . 102 ILE CB . 17005 1 1135 . 1 1 102 102 ILE CD1 C 13 13.870 0.023 . 1 . . . . 102 ILE CD1 . 17005 1 1136 . 1 1 102 102 ILE CG1 C 13 27.303 0.000 . 1 . . . . 102 ILE CG1 . 17005 1 1137 . 1 1 102 102 ILE CG2 C 13 17.650 0.058 . 1 . . . . 102 ILE CG2 . 17005 1 1138 . 1 1 102 102 ILE N N 15 117.693 0.053 . 1 . . . . 102 ILE N . 17005 1 1139 . 1 1 103 103 TRP H H 1 9.922 0.008 . 1 . . . . 103 TRP H . 17005 1 1140 . 1 1 103 103 TRP HA H 1 5.958 0.009 . 1 . . . . 103 TRP HA . 17005 1 1141 . 1 1 103 103 TRP HB2 H 1 3.099 0.005 . 2 . . . . 103 TRP HB2 . 17005 1 1142 . 1 1 103 103 TRP HB3 H 1 2.814 0.011 . 2 . . . . 103 TRP HB3 . 17005 1 1143 . 1 1 103 103 TRP HD1 H 1 6.784 0.009 . 1 . . . . 103 TRP HD1 . 17005 1 1144 . 1 1 103 103 TRP HE1 H 1 10.193 0.006 . 1 . . . . 103 TRP HE1 . 17005 1 1145 . 1 1 103 103 TRP HE3 H 1 7.617 0.010 . 1 . . . . 103 TRP HE3 . 17005 1 1146 . 1 1 103 103 TRP HH2 H 1 6.560 0.008 . 1 . . . . 103 TRP HH2 . 17005 1 1147 . 1 1 103 103 TRP HZ2 H 1 6.731 0.008 . 1 . . . . 103 TRP HZ2 . 17005 1 1148 . 1 1 103 103 TRP HZ3 H 1 5.404 0.008 . 1 . . . . 103 TRP HZ3 . 17005 1 1149 . 1 1 103 103 TRP C C 13 175.439 0.023 . 1 . . . . 103 TRP C . 17005 1 1150 . 1 1 103 103 TRP CA C 13 52.261 0.033 . 1 . . . . 103 TRP CA . 17005 1 1151 . 1 1 103 103 TRP CB C 13 31.976 0.058 . 1 . . . . 103 TRP CB . 17005 1 1152 . 1 1 103 103 TRP N N 15 130.122 0.046 . 1 . . . . 103 TRP N . 17005 1 1153 . 1 1 103 103 TRP NE1 N 15 127.047 0.034 . 1 . . . . 103 TRP NE1 . 17005 1 1154 . 1 1 104 104 LYS H H 1 8.525 0.014 . 1 . . . . 104 LYS H . 17005 1 1155 . 1 1 104 104 LYS HA H 1 5.047 0.007 . 1 . . . . 104 LYS HA . 17005 1 1156 . 1 1 104 104 LYS HB2 H 1 1.326 0.007 . 2 . . . . 104 LYS HB2 . 17005 1 1157 . 1 1 104 104 LYS HB3 H 1 1.852 0.006 . 2 . . . . 104 LYS HB3 . 17005 1 1158 . 1 1 104 104 LYS HG2 H 1 1.393 0.000 . 2 . . . . 104 LYS QG . 17005 1 1159 . 1 1 104 104 LYS HG3 H 1 1.393 0.000 . 2 . . . . 104 LYS QG . 17005 1 1160 . 1 1 104 104 LYS C C 13 174.461 0.012 . 1 . . . . 104 LYS C . 17005 1 1161 . 1 1 104 104 LYS CA C 13 54.535 0.050 . 1 . . . . 104 LYS CA . 17005 1 1162 . 1 1 104 104 LYS CB C 13 37.158 0.041 . 1 . . . . 104 LYS CB . 17005 1 1163 . 1 1 104 104 LYS CG C 13 25.519 0.000 . 1 . . . . 104 LYS CG . 17005 1 1164 . 1 1 104 104 LYS N N 15 122.922 0.039 . 1 . . . . 104 LYS N . 17005 1 1165 . 1 1 105 105 ALA H H 1 8.309 0.004 . 1 . . . . 105 ALA H . 17005 1 1166 . 1 1 105 105 ALA HA H 1 4.881 0.022 . 1 . . . . 105 ALA HA . 17005 1 1167 . 1 1 105 105 ALA HB1 H 1 0.801 0.012 . 1 . . . . 105 ALA QB . 17005 1 1168 . 1 1 105 105 ALA HB2 H 1 0.801 0.012 . 1 . . . . 105 ALA QB . 17005 1 1169 . 1 1 105 105 ALA HB3 H 1 0.801 0.012 . 1 . . . . 105 ALA QB . 17005 1 1170 . 1 1 105 105 ALA C C 13 177.388 0.000 . 1 . . . . 105 ALA C . 17005 1 1171 . 1 1 105 105 ALA CA C 13 51.355 0.044 . 1 . . . . 105 ALA CA . 17005 1 1172 . 1 1 105 105 ALA CB C 13 18.546 0.034 . 1 . . . . 105 ALA CB . 17005 1 1173 . 1 1 105 105 ALA N N 15 128.991 0.044 . 1 . . . . 105 ALA N . 17005 1 1174 . 1 1 106 106 LEU H H 1 8.595 0.022 . 1 . . . . 106 LEU H . 17005 1 1175 . 1 1 106 106 LEU HA H 1 4.587 0.018 . 1 . . . . 106 LEU HA . 17005 1 1176 . 1 1 106 106 LEU HB2 H 1 1.818 0.009 . 2 . . . . 106 LEU HB2 . 17005 1 1177 . 1 1 106 106 LEU HB3 H 1 1.694 0.015 . 2 . . . . 106 LEU HB3 . 17005 1 1178 . 1 1 106 106 LEU HD11 H 1 0.789 0.000 . 1 . . . . 106 LEU QD1 . 17005 1 1179 . 1 1 106 106 LEU HD12 H 1 0.789 0.000 . 1 . . . . 106 LEU QD1 . 17005 1 1180 . 1 1 106 106 LEU HD13 H 1 0.789 0.000 . 1 . . . . 106 LEU QD1 . 17005 1 1181 . 1 1 106 106 LEU HD21 H 1 0.616 0.001 . 1 . . . . 106 LEU QD2 . 17005 1 1182 . 1 1 106 106 LEU HD22 H 1 0.616 0.001 . 1 . . . . 106 LEU QD2 . 17005 1 1183 . 1 1 106 106 LEU HD23 H 1 0.616 0.001 . 1 . . . . 106 LEU QD2 . 17005 1 1184 . 1 1 106 106 LEU C C 13 176.552 0.023 . 1 . . . . 106 LEU C . 17005 1 1185 . 1 1 106 106 LEU CA C 13 53.744 0.041 . 1 . . . . 106 LEU CA . 17005 1 1186 . 1 1 106 106 LEU CB C 13 43.001 0.040 . 1 . . . . 106 LEU CB . 17005 1 1187 . 1 1 106 106 LEU CD1 C 13 25.331 0.000 . 2 . . . . 106 LEU CD1 . 17005 1 1188 . 1 1 106 106 LEU CD2 C 13 25.365 0.029 . 2 . . . . 106 LEU CD2 . 17005 1 1189 . 1 1 106 106 LEU CG C 13 27.162 0.000 . 1 . . . . 106 LEU CG . 17005 1 1190 . 1 1 106 106 LEU N N 15 123.972 0.079 . 1 . . . . 106 LEU N . 17005 1 1191 . 1 1 107 107 SER H H 1 8.660 0.004 . 1 . . . . 107 SER H . 17005 1 1192 . 1 1 107 107 SER HA H 1 4.664 0.010 . 1 . . . . 107 SER HA . 17005 1 1193 . 1 1 107 107 SER HB2 H 1 3.958 0.004 . 2 . . . . 107 SER HB2 . 17005 1 1194 . 1 1 107 107 SER HB3 H 1 3.803 0.012 . 2 . . . . 107 SER HB3 . 17005 1 1195 . 1 1 107 107 SER C C 13 174.973 0.048 . 1 . . . . 107 SER C . 17005 1 1196 . 1 1 107 107 SER CA C 13 58.408 0.043 . 1 . . . . 107 SER CA . 17005 1 1197 . 1 1 107 107 SER CB C 13 63.970 0.088 . 1 . . . . 107 SER CB . 17005 1 1198 . 1 1 107 107 SER N N 15 116.555 0.056 . 1 . . . . 107 SER N . 17005 1 1199 . 1 1 108 108 VAL H H 1 8.501 0.004 . 1 . . . . 108 VAL H . 17005 1 1200 . 1 1 108 108 VAL HA H 1 3.972 0.016 . 1 . . . . 108 VAL HA . 17005 1 1201 . 1 1 108 108 VAL HB H 1 2.030 0.010 . 1 . . . . 108 VAL HB . 17005 1 1202 . 1 1 108 108 VAL HG11 H 1 1.031 0.006 . 1 . . . . 108 VAL QG1 . 17005 1 1203 . 1 1 108 108 VAL HG12 H 1 1.031 0.006 . 1 . . . . 108 VAL QG1 . 17005 1 1204 . 1 1 108 108 VAL HG13 H 1 1.031 0.006 . 1 . . . . 108 VAL QG1 . 17005 1 1205 . 1 1 108 108 VAL HG21 H 1 0.937 0.013 . 1 . . . . 108 VAL QG2 . 17005 1 1206 . 1 1 108 108 VAL HG22 H 1 0.937 0.013 . 1 . . . . 108 VAL QG2 . 17005 1 1207 . 1 1 108 108 VAL HG23 H 1 0.937 0.013 . 1 . . . . 108 VAL QG2 . 17005 1 1208 . 1 1 108 108 VAL C C 13 177.305 0.004 . 1 . . . . 108 VAL C . 17005 1 1209 . 1 1 108 108 VAL CA C 13 64.477 0.057 . 1 . . . . 108 VAL CA . 17005 1 1210 . 1 1 108 108 VAL CB C 13 31.719 0.058 . 1 . . . . 108 VAL CB . 17005 1 1211 . 1 1 108 108 VAL CG1 C 13 21.604 0.090 . 2 . . . . 108 VAL CG1 . 17005 1 1212 . 1 1 108 108 VAL CG2 C 13 20.482 0.086 . 2 . . . . 108 VAL CG2 . 17005 1 1213 . 1 1 108 108 VAL N N 15 123.880 0.037 . 1 . . . . 108 VAL N . 17005 1 1214 . 1 1 109 109 GLY H H 1 8.790 0.005 . 1 . . . . 109 GLY H . 17005 1 1215 . 1 1 109 109 GLY HA2 H 1 3.778 0.010 . 2 . . . . 109 GLY HA2 . 17005 1 1216 . 1 1 109 109 GLY HA3 H 1 4.206 0.005 . 2 . . . . 109 GLY HA3 . 17005 1 1217 . 1 1 109 109 GLY C C 13 174.078 0.028 . 1 . . . . 109 GLY C . 17005 1 1218 . 1 1 109 109 GLY CA C 13 45.326 0.027 . 1 . . . . 109 GLY CA . 17005 1 1219 . 1 1 109 109 GLY N N 15 114.881 0.043 . 1 . . . . 109 GLY N . 17005 1 1220 . 1 1 110 110 GLU H H 1 7.873 0.008 . 1 . . . . 110 GLU H . 17005 1 1221 . 1 1 110 110 GLU HA H 1 4.459 0.037 . 1 . . . . 110 GLU HA . 17005 1 1222 . 1 1 110 110 GLU HB2 H 1 2.109 0.010 . 2 . . . . 110 GLU QB . 17005 1 1223 . 1 1 110 110 GLU HB3 H 1 2.109 0.010 . 2 . . . . 110 GLU QB . 17005 1 1224 . 1 1 110 110 GLU HG2 H 1 2.247 0.019 . 2 . . . . 110 GLU QG . 17005 1 1225 . 1 1 110 110 GLU HG3 H 1 2.247 0.019 . 2 . . . . 110 GLU QG . 17005 1 1226 . 1 1 110 110 GLU C C 13 176.661 0.023 . 1 . . . . 110 GLU C . 17005 1 1227 . 1 1 110 110 GLU CA C 13 56.255 0.029 . 1 . . . . 110 GLU CA . 17005 1 1228 . 1 1 110 110 GLU CB C 13 31.231 0.038 . 1 . . . . 110 GLU CB . 17005 1 1229 . 1 1 110 110 GLU CG C 13 36.691 0.000 . 1 . . . . 110 GLU CG . 17005 1 1230 . 1 1 110 110 GLU N N 15 120.735 0.024 . 1 . . . . 110 GLU N . 17005 1 1231 . 1 1 111 111 THR H H 1 8.579 0.010 . 1 . . . . 111 THR H . 17005 1 1232 . 1 1 111 111 THR HA H 1 4.343 0.006 . 1 . . . . 111 THR HA . 17005 1 1233 . 1 1 111 111 THR HB H 1 4.223 0.014 . 1 . . . . 111 THR HB . 17005 1 1234 . 1 1 111 111 THR HG21 H 1 1.165 0.011 . 1 . . . . 111 THR QG2 . 17005 1 1235 . 1 1 111 111 THR HG22 H 1 1.165 0.011 . 1 . . . . 111 THR QG2 . 17005 1 1236 . 1 1 111 111 THR HG23 H 1 1.165 0.011 . 1 . . . . 111 THR QG2 . 17005 1 1237 . 1 1 111 111 THR C C 13 173.749 0.029 . 1 . . . . 111 THR C . 17005 1 1238 . 1 1 111 111 THR CA C 13 61.994 0.016 . 1 . . . . 111 THR CA . 17005 1 1239 . 1 1 111 111 THR CB C 13 69.619 0.062 . 1 . . . . 111 THR CB . 17005 1 1240 . 1 1 111 111 THR CG2 C 13 22.015 0.052 . 1 . . . . 111 THR CG2 . 17005 1 1241 . 1 1 111 111 THR N N 15 113.694 0.042 . 1 . . . . 111 THR N . 17005 1 1242 . 1 1 112 112 LEU H H 1 7.838 0.009 . 1 . . . . 112 LEU H . 17005 1 1243 . 1 1 112 112 LEU HA H 1 4.509 0.013 . 1 . . . . 112 LEU HA . 17005 1 1244 . 1 1 112 112 LEU HD11 H 1 1.483 0.000 . 1 . . . . 112 LEU QQD . 17005 1 1245 . 1 1 112 112 LEU HD12 H 1 1.483 0.000 . 1 . . . . 112 LEU QQD . 17005 1 1246 . 1 1 112 112 LEU HD13 H 1 1.483 0.000 . 1 . . . . 112 LEU QQD . 17005 1 1247 . 1 1 112 112 LEU HD21 H 1 1.483 0.000 . 1 . . . . 112 LEU QQD . 17005 1 1248 . 1 1 112 112 LEU HD22 H 1 1.483 0.000 . 1 . . . . 112 LEU QQD . 17005 1 1249 . 1 1 112 112 LEU HD23 H 1 1.483 0.000 . 1 . . . . 112 LEU QQD . 17005 1 1250 . 1 1 112 112 LEU C C 13 174.243 0.000 . 1 . . . . 112 LEU C . 17005 1 1251 . 1 1 112 112 LEU CA C 13 52.644 0.000 . 1 . . . . 112 LEU CA . 17005 1 1252 . 1 1 112 112 LEU CB C 13 43.274 0.000 . 1 . . . . 112 LEU CB . 17005 1 1253 . 1 1 112 112 LEU N N 15 123.713 0.042 . 1 . . . . 112 LEU N . 17005 1 1254 . 1 1 113 113 PRO HA H 1 4.286 0.010 . 1 . . . . 113 PRO HA . 17005 1 1255 . 1 1 113 113 PRO HB2 H 1 1.775 0.018 . 2 . . . . 113 PRO QB . 17005 1 1256 . 1 1 113 113 PRO HB3 H 1 1.775 0.018 . 2 . . . . 113 PRO QB . 17005 1 1257 . 1 1 113 113 PRO HD2 H 1 3.419 0.000 . 2 . . . . 113 PRO QD . 17005 1 1258 . 1 1 113 113 PRO HD3 H 1 3.419 0.000 . 2 . . . . 113 PRO QD . 17005 1 1259 . 1 1 113 113 PRO HG2 H 1 1.321 0.002 . 2 . . . . 113 PRO QG . 17005 1 1260 . 1 1 113 113 PRO HG3 H 1 1.321 0.002 . 2 . . . . 113 PRO QG . 17005 1 1261 . 1 1 113 113 PRO C C 13 176.726 0.021 . 1 . . . . 113 PRO C . 17005 1 1262 . 1 1 113 113 PRO CA C 13 62.570 0.038 . 1 . . . . 113 PRO CA . 17005 1 1263 . 1 1 113 113 PRO CB C 13 31.623 0.024 . 1 . . . . 113 PRO CB . 17005 1 1264 . 1 1 113 113 PRO CG C 13 26.861 0.035 . 1 . . . . 113 PRO CG . 17005 1 1265 . 1 1 114 114 ALA H H 1 8.638 0.006 . 1 . . . . 114 ALA H . 17005 1 1266 . 1 1 114 114 ALA HA H 1 4.109 0.009 . 1 . . . . 114 ALA HA . 17005 1 1267 . 1 1 114 114 ALA HB1 H 1 1.418 0.008 . 1 . . . . 114 ALA QB . 17005 1 1268 . 1 1 114 114 ALA HB2 H 1 1.418 0.008 . 1 . . . . 114 ALA QB . 17005 1 1269 . 1 1 114 114 ALA HB3 H 1 1.418 0.008 . 1 . . . . 114 ALA QB . 17005 1 1270 . 1 1 114 114 ALA C C 13 177.761 0.009 . 1 . . . . 114 ALA C . 17005 1 1271 . 1 1 114 114 ALA CA C 13 53.266 0.023 . 1 . . . . 114 ALA CA . 17005 1 1272 . 1 1 114 114 ALA CB C 13 18.990 0.042 . 1 . . . . 114 ALA CB . 17005 1 1273 . 1 1 114 114 ALA N N 15 125.617 0.042 . 1 . . . . 114 ALA N . 17005 1 1274 . 1 1 115 115 ARG H H 1 7.610 0.006 . 1 . . . . 115 ARG H . 17005 1 1275 . 1 1 115 115 ARG HA H 1 4.267 0.009 . 1 . . . . 115 ARG HA . 17005 1 1276 . 1 1 115 115 ARG HB2 H 1 1.514 0.008 . 2 . . . . 115 ARG HB2 . 17005 1 1277 . 1 1 115 115 ARG HB3 H 1 1.264 0.010 . 2 . . . . 115 ARG HB3 . 17005 1 1278 . 1 1 115 115 ARG HG2 H 1 0.234 0.000 . 2 . . . . 115 ARG QG . 17005 1 1279 . 1 1 115 115 ARG HG3 H 1 0.234 0.000 . 2 . . . . 115 ARG QG . 17005 1 1280 . 1 1 115 115 ARG C C 13 174.344 0.053 . 1 . . . . 115 ARG C . 17005 1 1281 . 1 1 115 115 ARG CA C 13 54.538 0.021 . 1 . . . . 115 ARG CA . 17005 1 1282 . 1 1 115 115 ARG CB C 13 31.632 0.039 . 1 . . . . 115 ARG CB . 17005 1 1283 . 1 1 115 115 ARG N N 15 116.400 0.094 . 1 . . . . 115 ARG N . 17005 1 1284 . 1 1 116 116 GLU H H 1 8.262 0.006 . 1 . . . . 116 GLU H . 17005 1 1285 . 1 1 116 116 GLU HA H 1 4.254 0.012 . 1 . . . . 116 GLU HA . 17005 1 1286 . 1 1 116 116 GLU HB2 H 1 1.984 0.018 . 2 . . . . 116 GLU HB2 . 17005 1 1287 . 1 1 116 116 GLU HB3 H 1 1.802 0.011 . 2 . . . . 116 GLU HB3 . 17005 1 1288 . 1 1 116 116 GLU HG2 H 1 2.009 0.005 . 2 . . . . 116 GLU HG2 . 17005 1 1289 . 1 1 116 116 GLU HG3 H 1 2.140 0.011 . 2 . . . . 116 GLU HG3 . 17005 1 1290 . 1 1 116 116 GLU C C 13 176.157 0.020 . 1 . . . . 116 GLU C . 17005 1 1291 . 1 1 116 116 GLU CA C 13 55.967 0.033 . 1 . . . . 116 GLU CA . 17005 1 1292 . 1 1 116 116 GLU CB C 13 30.443 0.033 . 1 . . . . 116 GLU CB . 17005 1 1293 . 1 1 116 116 GLU CG C 13 36.624 0.028 . 1 . . . . 116 GLU CG . 17005 1 1294 . 1 1 116 116 GLU N N 15 121.449 0.037 . 1 . . . . 116 GLU N . 17005 1 1295 . 1 1 117 117 PHE H H 1 7.956 0.004 . 1 . . . . 117 PHE H . 17005 1 1296 . 1 1 117 117 PHE HA H 1 4.779 0.005 . 1 . . . . 117 PHE HA . 17005 1 1297 . 1 1 117 117 PHE HB2 H 1 2.882 0.008 . 2 . . . . 117 PHE HB2 . 17005 1 1298 . 1 1 117 117 PHE HB3 H 1 3.160 0.008 . 2 . . . . 117 PHE HB3 . 17005 1 1299 . 1 1 117 117 PHE HD1 H 1 7.366 0.006 . 3 . . . . 117 PHE QD . 17005 1 1300 . 1 1 117 117 PHE HD2 H 1 7.366 0.006 . 3 . . . . 117 PHE QD . 17005 1 1301 . 1 1 117 117 PHE HE1 H 1 7.438 0.004 . 3 . . . . 117 PHE QE . 17005 1 1302 . 1 1 117 117 PHE HE2 H 1 7.438 0.004 . 3 . . . . 117 PHE QE . 17005 1 1303 . 1 1 117 117 PHE C C 13 176.509 0.015 . 1 . . . . 117 PHE C . 17005 1 1304 . 1 1 117 117 PHE CA C 13 57.411 0.041 . 1 . . . . 117 PHE CA . 17005 1 1305 . 1 1 117 117 PHE CB C 13 41.169 0.060 . 1 . . . . 117 PHE CB . 17005 1 1306 . 1 1 117 117 PHE N N 15 121.071 0.047 . 1 . . . . 117 PHE N . 17005 1 1307 . 1 1 118 118 GLN H H 1 9.028 0.009 . 1 . . . . 118 GLN H . 17005 1 1308 . 1 1 118 118 GLN HA H 1 4.289 0.018 . 1 . . . . 118 GLN HA . 17005 1 1309 . 1 1 118 118 GLN HB2 H 1 1.444 0.007 . 2 . . . . 118 GLN HB2 . 17005 1 1310 . 1 1 118 118 GLN HB3 H 1 1.801 0.007 . 2 . . . . 118 GLN HB3 . 17005 1 1311 . 1 1 118 118 GLN HE21 H 1 6.919 0.000 . 2 . . . . 118 GLN HE21 . 17005 1 1312 . 1 1 118 118 GLN HE22 H 1 7.597 0.000 . 2 . . . . 118 GLN HE22 . 17005 1 1313 . 1 1 118 118 GLN HG2 H 1 2.004 0.014 . 2 . . . . 118 GLN HG2 . 17005 1 1314 . 1 1 118 118 GLN HG3 H 1 2.121 0.019 . 2 . . . . 118 GLN HG3 . 17005 1 1315 . 1 1 118 118 GLN C C 13 176.557 0.019 . 1 . . . . 118 GLN C . 17005 1 1316 . 1 1 118 118 GLN CA C 13 55.997 0.047 . 1 . . . . 118 GLN CA . 17005 1 1317 . 1 1 118 118 GLN CB C 13 28.941 0.068 . 1 . . . . 118 GLN CB . 17005 1 1318 . 1 1 118 118 GLN CG C 13 34.004 0.035 . 1 . . . . 118 GLN CG . 17005 1 1319 . 1 1 118 118 GLN N N 15 122.586 0.059 . 1 . . . . 118 GLN N . 17005 1 1320 . 1 1 118 118 GLN NE2 N 15 112.775 0.002 . 1 . . . . 118 GLN NE2 . 17005 1 1321 . 1 1 119 119 HIS H H 1 8.654 0.007 . 1 . . . . 119 HIS H . 17005 1 1322 . 1 1 119 119 HIS HA H 1 4.358 0.011 . 1 . . . . 119 HIS HA . 17005 1 1323 . 1 1 119 119 HIS HB2 H 1 3.664 0.005 . 2 . . . . 119 HIS HB2 . 17005 1 1324 . 1 1 119 119 HIS HB3 H 1 3.007 0.016 . 2 . . . . 119 HIS HB3 . 17005 1 1325 . 1 1 119 119 HIS C C 13 174.052 0.009 . 1 . . . . 119 HIS C . 17005 1 1326 . 1 1 119 119 HIS CA C 13 57.480 0.008 . 1 . . . . 119 HIS CA . 17005 1 1327 . 1 1 119 119 HIS CB C 13 27.110 0.038 . 1 . . . . 119 HIS CB . 17005 1 1328 . 1 1 119 119 HIS N N 15 111.449 0.047 . 1 . . . . 119 HIS N . 17005 1 1329 . 1 1 120 120 VAL H H 1 7.391 0.012 . 1 . . . . 120 VAL H . 17005 1 1330 . 1 1 120 120 VAL HA H 1 4.032 0.008 . 1 . . . . 120 VAL HA . 17005 1 1331 . 1 1 120 120 VAL HB H 1 1.897 0.008 . 1 . . . . 120 VAL HB . 17005 1 1332 . 1 1 120 120 VAL HG11 H 1 0.791 0.008 . 1 . . . . 120 VAL QG1 . 17005 1 1333 . 1 1 120 120 VAL HG12 H 1 0.791 0.008 . 1 . . . . 120 VAL QG1 . 17005 1 1334 . 1 1 120 120 VAL HG13 H 1 0.791 0.008 . 1 . . . . 120 VAL QG1 . 17005 1 1335 . 1 1 120 120 VAL HG21 H 1 0.277 0.012 . 1 . . . . 120 VAL QG2 . 17005 1 1336 . 1 1 120 120 VAL HG22 H 1 0.277 0.012 . 1 . . . . 120 VAL QG2 . 17005 1 1337 . 1 1 120 120 VAL HG23 H 1 0.277 0.012 . 1 . . . . 120 VAL QG2 . 17005 1 1338 . 1 1 120 120 VAL C C 13 175.882 0.010 . 1 . . . . 120 VAL C . 17005 1 1339 . 1 1 120 120 VAL CA C 13 62.436 0.030 . 1 . . . . 120 VAL CA . 17005 1 1340 . 1 1 120 120 VAL CB C 13 32.740 0.039 . 1 . . . . 120 VAL CB . 17005 1 1341 . 1 1 120 120 VAL CG1 C 13 23.277 0.012 . 2 . . . . 120 VAL CG1 . 17005 1 1342 . 1 1 120 120 VAL CG2 C 13 23.253 0.027 . 2 . . . . 120 VAL CG2 . 17005 1 1343 . 1 1 120 120 VAL N N 15 117.783 0.050 . 1 . . . . 120 VAL N . 17005 1 1344 . 1 1 121 121 ASP H H 1 9.620 0.009 . 1 . . . . 121 ASP H . 17005 1 1345 . 1 1 121 121 ASP HA H 1 4.595 0.006 . 1 . . . . 121 ASP HA . 17005 1 1346 . 1 1 121 121 ASP HB2 H 1 2.933 0.006 . 2 . . . . 121 ASP HB2 . 17005 1 1347 . 1 1 121 121 ASP HB3 H 1 2.661 0.007 . 2 . . . . 121 ASP HB3 . 17005 1 1348 . 1 1 121 121 ASP C C 13 175.647 0.047 . 1 . . . . 121 ASP C . 17005 1 1349 . 1 1 121 121 ASP CA C 13 57.191 0.044 . 1 . . . . 121 ASP CA . 17005 1 1350 . 1 1 121 121 ASP CB C 13 43.855 0.035 . 1 . . . . 121 ASP CB . 17005 1 1351 . 1 1 121 121 ASP N N 15 127.922 0.043 . 1 . . . . 121 ASP N . 17005 1 1352 . 1 1 122 122 LYS H H 1 7.148 0.005 . 1 . . . . 122 LYS H . 17005 1 1353 . 1 1 122 122 LYS HA H 1 4.223 0.015 . 1 . . . . 122 LYS HA . 17005 1 1354 . 1 1 122 122 LYS HB2 H 1 0.391 0.004 . 2 . . . . 122 LYS HB2 . 17005 1 1355 . 1 1 122 122 LYS HB3 H 1 0.842 0.011 . 2 . . . . 122 LYS HB3 . 17005 1 1356 . 1 1 122 122 LYS HD2 H 1 0.548 0.007 . 2 . . . . 122 LYS QD . 17005 1 1357 . 1 1 122 122 LYS HD3 H 1 0.548 0.007 . 2 . . . . 122 LYS QD . 17005 1 1358 . 1 1 122 122 LYS HE2 H 1 2.265 0.010 . 2 . . . . 122 LYS HE2 . 17005 1 1359 . 1 1 122 122 LYS HE3 H 1 2.163 0.012 . 2 . . . . 122 LYS HE3 . 17005 1 1360 . 1 1 122 122 LYS HG2 H 1 0.324 0.001 . 2 . . . . 122 LYS HG2 . 17005 1 1361 . 1 1 122 122 LYS HG3 H 1 0.146 0.004 . 2 . . . . 122 LYS HG3 . 17005 1 1362 . 1 1 122 122 LYS C C 13 173.091 0.011 . 1 . . . . 122 LYS C . 17005 1 1363 . 1 1 122 122 LYS CA C 13 55.905 0.066 . 1 . . . . 122 LYS CA . 17005 1 1364 . 1 1 122 122 LYS CB C 13 35.768 0.082 . 1 . . . . 122 LYS CB . 17005 1 1365 . 1 1 122 122 LYS CD C 13 23.876 0.000 . 1 . . . . 122 LYS CD . 17005 1 1366 . 1 1 122 122 LYS CG C 13 27.945 0.043 . 1 . . . . 122 LYS CG . 17005 1 1367 . 1 1 122 122 LYS N N 15 117.359 0.074 . 1 . . . . 122 LYS N . 17005 1 1368 . 1 1 123 123 TYR H H 1 8.617 0.007 . 1 . . . . 123 TYR H . 17005 1 1369 . 1 1 123 123 TYR HA H 1 5.370 0.006 . 1 . . . . 123 TYR HA . 17005 1 1370 . 1 1 123 123 TYR HB2 H 1 2.720 0.011 . 2 . . . . 123 TYR HB2 . 17005 1 1371 . 1 1 123 123 TYR HB3 H 1 2.761 0.000 . 2 . . . . 123 TYR HB3 . 17005 1 1372 . 1 1 123 123 TYR HD1 H 1 7.087 0.004 . 3 . . . . 123 TYR QD . 17005 1 1373 . 1 1 123 123 TYR HD2 H 1 7.087 0.004 . 3 . . . . 123 TYR QD . 17005 1 1374 . 1 1 123 123 TYR HE1 H 1 6.885 0.006 . 3 . . . . 123 TYR QE . 17005 1 1375 . 1 1 123 123 TYR HE2 H 1 6.885 0.006 . 3 . . . . 123 TYR QE . 17005 1 1376 . 1 1 123 123 TYR C C 13 175.868 0.020 . 1 . . . . 123 TYR C . 17005 1 1377 . 1 1 123 123 TYR CA C 13 56.712 0.068 . 1 . . . . 123 TYR CA . 17005 1 1378 . 1 1 123 123 TYR CB C 13 39.371 0.064 . 1 . . . . 123 TYR CB . 17005 1 1379 . 1 1 123 123 TYR N N 15 123.943 0.068 . 1 . . . . 123 TYR N . 17005 1 1380 . 1 1 124 124 VAL H H 1 8.373 0.011 . 1 . . . . 124 VAL H . 17005 1 1381 . 1 1 124 124 VAL HA H 1 4.340 0.006 . 1 . . . . 124 VAL HA . 17005 1 1382 . 1 1 124 124 VAL HB H 1 1.815 0.011 . 1 . . . . 124 VAL HB . 17005 1 1383 . 1 1 124 124 VAL HG11 H 1 0.629 0.010 . 1 . . . . 124 VAL QQG . 17005 1 1384 . 1 1 124 124 VAL HG12 H 1 0.629 0.010 . 1 . . . . 124 VAL QQG . 17005 1 1385 . 1 1 124 124 VAL HG13 H 1 0.629 0.010 . 1 . . . . 124 VAL QQG . 17005 1 1386 . 1 1 124 124 VAL HG21 H 1 0.629 0.010 . 1 . . . . 124 VAL QQG . 17005 1 1387 . 1 1 124 124 VAL HG22 H 1 0.629 0.010 . 1 . . . . 124 VAL QQG . 17005 1 1388 . 1 1 124 124 VAL HG23 H 1 0.629 0.010 . 1 . . . . 124 VAL QQG . 17005 1 1389 . 1 1 124 124 VAL C C 13 174.631 0.053 . 1 . . . . 124 VAL C . 17005 1 1390 . 1 1 124 124 VAL CA C 13 59.837 0.004 . 1 . . . . 124 VAL CA . 17005 1 1391 . 1 1 124 124 VAL CB C 13 34.186 0.047 . 1 . . . . 124 VAL CB . 17005 1 1392 . 1 1 124 124 VAL CG1 C 13 19.366 0.038 . 2 . . . . 124 VAL CG1 . 17005 1 1393 . 1 1 124 124 VAL CG2 C 13 21.384 0.004 . 2 . . . . 124 VAL CG2 . 17005 1 1394 . 1 1 124 124 VAL N N 15 119.674 0.048 . 1 . . . . 124 VAL N . 17005 1 1395 . 1 1 125 125 LEU H H 1 8.521 0.005 . 1 . . . . 125 LEU H . 17005 1 1396 . 1 1 125 125 LEU HA H 1 4.462 0.025 . 1 . . . . 125 LEU HA . 17005 1 1397 . 1 1 125 125 LEU HB2 H 1 1.666 0.010 . 2 . . . . 125 LEU HB2 . 17005 1 1398 . 1 1 125 125 LEU HB3 H 1 1.520 0.012 . 2 . . . . 125 LEU HB3 . 17005 1 1399 . 1 1 125 125 LEU HD11 H 1 0.878 0.017 . 1 . . . . 125 LEU QQD . 17005 1 1400 . 1 1 125 125 LEU HD12 H 1 0.878 0.017 . 1 . . . . 125 LEU QQD . 17005 1 1401 . 1 1 125 125 LEU HD13 H 1 0.878 0.017 . 1 . . . . 125 LEU QQD . 17005 1 1402 . 1 1 125 125 LEU HD21 H 1 0.878 0.017 . 1 . . . . 125 LEU QQD . 17005 1 1403 . 1 1 125 125 LEU HD22 H 1 0.878 0.017 . 1 . . . . 125 LEU QQD . 17005 1 1404 . 1 1 125 125 LEU HD23 H 1 0.878 0.017 . 1 . . . . 125 LEU QQD . 17005 1 1405 . 1 1 125 125 LEU C C 13 176.979 0.020 . 1 . . . . 125 LEU C . 17005 1 1406 . 1 1 125 125 LEU CA C 13 55.035 0.017 . 1 . . . . 125 LEU CA . 17005 1 1407 . 1 1 125 125 LEU CB C 13 42.434 0.049 . 1 . . . . 125 LEU CB . 17005 1 1408 . 1 1 125 125 LEU CD1 C 13 24.111 0.000 . 2 . . . . 125 LEU CD1 . 17005 1 1409 . 1 1 125 125 LEU CD2 C 13 24.064 0.000 . 2 . . . . 125 LEU CD2 . 17005 1 1410 . 1 1 125 125 LEU CG C 13 27.725 0.000 . 1 . . . . 125 LEU CG . 17005 1 1411 . 1 1 125 125 LEU N N 15 125.634 0.053 . 1 . . . . 125 LEU N . 17005 1 1412 . 1 1 126 126 ASP H H 1 8.759 0.004 . 1 . . . . 126 ASP H . 17005 1 1413 . 1 1 126 126 ASP HA H 1 4.714 0.037 . 1 . . . . 126 ASP HA . 17005 1 1414 . 1 1 126 126 ASP HB2 H 1 2.761 0.004 . 2 . . . . 126 ASP HB2 . 17005 1 1415 . 1 1 126 126 ASP HB3 H 1 2.635 0.017 . 2 . . . . 126 ASP HB3 . 17005 1 1416 . 1 1 126 126 ASP C C 13 175.781 0.019 . 1 . . . . 126 ASP C . 17005 1 1417 . 1 1 126 126 ASP CA C 13 54.270 0.060 . 1 . . . . 126 ASP CA . 17005 1 1418 . 1 1 126 126 ASP CB C 13 42.296 0.021 . 1 . . . . 126 ASP CB . 17005 1 1419 . 1 1 126 126 ASP N N 15 122.395 0.046 . 1 . . . . 126 ASP N . 17005 1 1420 . 1 1 127 127 ASN H H 1 8.511 0.008 . 1 . . . . 127 ASN H . 17005 1 1421 . 1 1 127 127 ASN HA H 1 4.811 0.010 . 1 . . . . 127 ASN HA . 17005 1 1422 . 1 1 127 127 ASN HB2 H 1 2.891 0.006 . 2 . . . . 127 ASN QB . 17005 1 1423 . 1 1 127 127 ASN HB3 H 1 2.891 0.006 . 2 . . . . 127 ASN QB . 17005 1 1424 . 1 1 127 127 ASN HD21 H 1 7.599 0.000 . 2 . . . . 127 ASN HD21 . 17005 1 1425 . 1 1 127 127 ASN HD22 H 1 6.862 0.000 . 2 . . . . 127 ASN HD22 . 17005 1 1426 . 1 1 127 127 ASN C C 13 176.380 0.024 . 1 . . . . 127 ASN C . 17005 1 1427 . 1 1 127 127 ASN CA C 13 52.904 0.026 . 1 . . . . 127 ASN CA . 17005 1 1428 . 1 1 127 127 ASN CB C 13 38.797 0.024 . 1 . . . . 127 ASN CB . 17005 1 1429 . 1 1 127 127 ASN N N 15 121.614 0.056 . 1 . . . . 127 ASN N . 17005 1 1430 . 1 1 127 127 ASN ND2 N 15 111.943 0.005 . 1 . . . . 127 ASN ND2 . 17005 1 1431 . 1 1 128 128 GLY H H 1 8.748 0.004 . 1 . . . . 128 GLY H . 17005 1 1432 . 1 1 128 128 GLY HA2 H 1 4.074 0.024 . 2 . . . . 128 GLY HA2 . 17005 1 1433 . 1 1 128 128 GLY HA3 H 1 3.900 0.022 . 2 . . . . 128 GLY HA3 . 17005 1 1434 . 1 1 128 128 GLY C C 13 174.995 0.006 . 1 . . . . 128 GLY C . 17005 1 1435 . 1 1 128 128 GLY CA C 13 45.921 0.015 . 1 . . . . 128 GLY CA . 17005 1 1436 . 1 1 128 128 GLY N N 15 108.996 0.052 . 1 . . . . 128 GLY N . 17005 1 1437 . 1 1 129 129 GLN H H 1 8.437 0.011 . 1 . . . . 129 GLN H . 17005 1 1438 . 1 1 129 129 GLN HA H 1 4.303 0.010 . 1 . . . . 129 GLN HA . 17005 1 1439 . 1 1 129 129 GLN HB2 H 1 2.123 0.007 . 2 . . . . 129 GLN HB2 . 17005 1 1440 . 1 1 129 129 GLN HB3 H 1 1.905 0.016 . 2 . . . . 129 GLN HB3 . 17005 1 1441 . 1 1 129 129 GLN HE21 H 1 6.738 0.008 . 2 . . . . 129 GLN HE21 . 17005 1 1442 . 1 1 129 129 GLN HE22 H 1 7.543 0.002 . 2 . . . . 129 GLN HE22 . 17005 1 1443 . 1 1 129 129 GLN HG2 H 1 2.330 0.012 . 2 . . . . 129 GLN QG . 17005 1 1444 . 1 1 129 129 GLN HG3 H 1 2.330 0.012 . 2 . . . . 129 GLN QG . 17005 1 1445 . 1 1 129 129 GLN C C 13 176.701 0.020 . 1 . . . . 129 GLN C . 17005 1 1446 . 1 1 129 129 GLN CA C 13 56.343 0.054 . 1 . . . . 129 GLN CA . 17005 1 1447 . 1 1 129 129 GLN CB C 13 28.956 0.057 . 1 . . . . 129 GLN CB . 17005 1 1448 . 1 1 129 129 GLN CG C 13 33.876 0.039 . 1 . . . . 129 GLN CG . 17005 1 1449 . 1 1 129 129 GLN N N 15 119.711 0.063 . 1 . . . . 129 GLN N . 17005 1 1450 . 1 1 129 129 GLN NE2 N 15 112.593 0.047 . 1 . . . . 129 GLN NE2 . 17005 1 1451 . 1 1 130 130 GLY H H 1 8.608 0.012 . 1 . . . . 130 GLY H . 17005 1 1452 . 1 1 130 130 GLY HA2 H 1 4.851 0.000 . 2 . . . . 130 GLY HA2 . 17005 1 1453 . 1 1 130 130 GLY HA3 H 1 3.932 0.019 . 2 . . . . 130 GLY HA3 . 17005 1 1454 . 1 1 130 130 GLY C C 13 174.561 0.020 . 1 . . . . 130 GLY C . 17005 1 1455 . 1 1 130 130 GLY CA C 13 45.533 0.045 . 1 . . . . 130 GLY CA . 17005 1 1456 . 1 1 130 130 GLY N N 15 109.414 0.038 . 1 . . . . 130 GLY N . 17005 1 1457 . 1 1 131 131 GLY H H 1 8.177 0.004 . 1 . . . . 131 GLY H . 17005 1 1458 . 1 1 131 131 GLY HA2 H 1 4.788 0.002 . 2 . . . . 131 GLY HA2 . 17005 1 1459 . 1 1 131 131 GLY HA3 H 1 3.967 0.014 . 2 . . . . 131 GLY HA3 . 17005 1 1460 . 1 1 131 131 GLY C C 13 174.135 0.025 . 1 . . . . 131 GLY C . 17005 1 1461 . 1 1 131 131 GLY CA C 13 45.153 0.053 . 1 . . . . 131 GLY CA . 17005 1 1462 . 1 1 131 131 GLY N N 15 108.455 0.084 . 1 . . . . 131 GLY N . 17005 1 1463 . 1 1 132 132 ALA H H 1 8.356 0.011 . 1 . . . . 132 ALA H . 17005 1 1464 . 1 1 132 132 ALA HA H 1 4.315 0.009 . 1 . . . . 132 ALA HA . 17005 1 1465 . 1 1 132 132 ALA HB1 H 1 1.378 0.020 . 1 . . . . 132 ALA QB . 17005 1 1466 . 1 1 132 132 ALA HB2 H 1 1.378 0.020 . 1 . . . . 132 ALA QB . 17005 1 1467 . 1 1 132 132 ALA HB3 H 1 1.378 0.020 . 1 . . . . 132 ALA QB . 17005 1 1468 . 1 1 132 132 ALA C C 13 178.218 0.029 . 1 . . . . 132 ALA C . 17005 1 1469 . 1 1 132 132 ALA CA C 13 52.739 0.052 . 1 . . . . 132 ALA CA . 17005 1 1470 . 1 1 132 132 ALA CB C 13 19.255 0.043 . 1 . . . . 132 ALA CB . 17005 1 1471 . 1 1 132 132 ALA N N 15 124.122 0.045 . 1 . . . . 132 ALA N . 17005 1 1472 . 1 1 133 133 GLY H H 1 8.456 0.008 . 1 . . . . 133 GLY H . 17005 1 1473 . 1 1 133 133 GLY HA2 H 1 4.789 0.000 . 2 . . . . 133 GLY HA2 . 17005 1 1474 . 1 1 133 133 GLY HA3 H 1 3.980 0.013 . 2 . . . . 133 GLY HA3 . 17005 1 1475 . 1 1 133 133 GLY C C 13 174.256 0.057 . 1 . . . . 133 GLY C . 17005 1 1476 . 1 1 133 133 GLY CA C 13 45.303 0.040 . 1 . . . . 133 GLY CA . 17005 1 1477 . 1 1 133 133 GLY N N 15 108.142 0.041 . 1 . . . . 133 GLY N . 17005 1 1478 . 1 1 134 134 SER H H 1 8.162 0.014 . 1 . . . . 134 SER H . 17005 1 1479 . 1 1 134 134 SER C C 13 174.252 0.000 . 1 . . . . 134 SER C . 17005 1 1480 . 1 1 134 134 SER CA C 13 58.452 0.000 . 1 . . . . 134 SER CA . 17005 1 1481 . 1 1 134 134 SER CB C 13 63.988 0.000 . 1 . . . . 134 SER CB . 17005 1 1482 . 1 1 134 134 SER N N 15 115.447 0.052 . 1 . . . . 134 SER N . 17005 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 17005 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 800 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 16 '3D HNHA' . . . 17005 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 3 $SPARKY . . 17005 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 ASN H H 1 . . 1 1 4 4 ASN HA H 1 . 8.50 . . 2.50 . . . 257 ASN H . 257 ASN HA . 17005 1 2 3JHNHA . 1 1 10 10 THR H H 1 . . 1 1 10 10 THR HA H 1 . 9.51 . . 2.50 . . . 263 THR H . 263 THR HA . 17005 1 3 3JHNHA . 1 1 14 14 ASP H H 1 . . 1 1 14 14 ASP HA H 1 . 10.83 . . 2.50 . . . 267 ASP H . 267 ASP HA . 17005 1 4 3JHNHA . 1 1 15 15 ALA H H 1 . . 1 1 15 15 ALA HA H 1 . 5.14 . . 2.50 . . . 268 ALA H . 268 ALA HA . 17005 1 5 3JHNHA . 1 1 16 16 LYS H H 1 . . 1 1 16 16 LYS HA H 1 . 5.93 . . 2.50 . . . 269 LYS H . 269 LYS HA . 17005 1 6 3JHNHA . 1 1 17 17 ALA H H 1 . . 1 1 17 17 ALA HA H 1 . 4.11 . . 2.50 . . . 270 ALA H . 270 ALA HA . 17005 1 7 3JHNHA . 1 1 18 18 ALA H H 1 . . 1 1 18 18 ALA HA H 1 . 4.82 . . 2.50 . . . 271 ALA H . 271 ALA HA . 17005 1 8 3JHNHA . 1 1 19 19 TYR H H 1 . . 1 1 19 19 TYR HA H 1 . 4.25 . . 2.50 . . . 272 TYR H . 272 TYR HA . 17005 1 9 3JHNHA . 1 1 20 20 ASP H H 1 . . 1 1 20 20 ASP HA H 1 . 1.13 . . 2.50 . . . 273 ASP H . 273 ASP HA . 17005 1 10 3JHNHA . 1 1 21 21 ALA H H 1 . . 1 1 21 21 ALA HA H 1 . 7.07 . . 2.50 . . . 274 ALA H . 274 ALA HA . 17005 1 11 3JHNHA . 1 1 22 22 GLY H H 1 . . 1 1 22 22 GLY HA2 H 1 . 7.59 . . 2.50 . . . 275 GLY H . 275 GLY HA2 . 17005 1 12 3JHNHA . 1 1 22 22 GLY H H 1 . . 1 1 22 22 GLY HA3 H 1 . 5.09 . . 2.50 . . . 275 GLY H . 275 GLY HA3 . 17005 1 13 3JHNHA . 1 1 23 23 ALA H H 1 . . 1 1 23 23 ALA HA H 1 . 4.95 . . 2.50 . . . 276 ALA H . 276 ALA HA . 17005 1 14 3JHNHA . 1 1 31 31 VAL H H 1 . . 1 1 31 31 VAL HA H 1 . 7.39 . . 2.50 . . . 284 VAL H . 284 VAL HA . 17005 1 15 3JHNHA . 1 1 33 33 THR H H 1 . . 1 1 33 33 THR HA H 1 . 8.11 . . 2.50 . . . 286 THR H . 286 THR HA . 17005 1 16 3JHNHA . 1 1 34 34 SER H H 1 . . 1 1 34 34 SER HA H 1 . 5.41 . . 2.50 . . . 287 SER H . 287 SER HA . 17005 1 17 3JHNHA . 1 1 36 36 ARG H H 1 . . 1 1 36 36 ARG HA H 1 . 10.87 . . 2.50 . . . 289 ARG H . 289 ARG HA . 17005 1 18 3JHNHA . 1 1 38 38 VAL H H 1 . . 1 1 38 38 VAL HA H 1 . 12.25 . . 2.50 . . . 291 VAL H . 291 VAL HA . 17005 1 19 3JHNHA . 1 1 39 39 ASN H H 1 . . 1 1 39 39 ASN HA H 1 . 11.63 . . 2.50 . . . 292 ASN H . 292 ASN HA . 17005 1 20 3JHNHA . 1 1 42 42 GLN H H 1 . . 1 1 42 42 GLN HA H 1 . 4.95 . . 2.50 . . . 295 GLN H . 295 GLN HA . 17005 1 21 3JHNHA . 1 1 43 43 ALA H H 1 . . 1 1 43 43 ALA HA H 1 . 3.54 . . 2.50 . . . 296 ALA H . 296 ALA HA . 17005 1 22 3JHNHA . 1 1 44 44 GLN H H 1 . . 1 1 44 44 GLN HA H 1 . 3.93 . . 2.50 . . . 297 GLN H . 297 GLN HA . 17005 1 23 3JHNHA . 1 1 45 45 GLU H H 1 . . 1 1 45 45 GLU HA H 1 . 5.52 . . 2.50 . . . 298 GLU H . 298 GLU HA . 17005 1 24 3JHNHA . 1 1 46 46 VAL H H 1 . . 1 1 46 46 VAL HA H 1 . 3.43 . . 2.50 . . . 299 VAL H . 299 VAL HA . 17005 1 25 3JHNHA . 1 1 47 47 MET H H 1 . . 1 1 47 47 MET HA H 1 . 3.28 . . 2.50 . . . 300 MET H . 300 MET HA . 17005 1 26 3JHNHA . 1 1 48 48 ALA H H 1 . . 1 1 48 48 ALA HA H 1 . 12.06 . . 2.50 . . . 301 ALA H . 301 ALA HA . 17005 1 27 3JHNHA . 1 1 49 49 ALA H H 1 . . 1 1 49 49 ALA HA H 1 . 5.00 . . 2.50 . . . 302 ALA H . 302 ALA HA . 17005 1 28 3JHNHA . 1 1 50 50 ALA H H 1 . . 1 1 50 50 ALA HA H 1 . 6.23 . . 2.50 . . . 303 ALA H . 303 ALA HA . 17005 1 29 3JHNHA . 1 1 52 52 LEU H H 1 . . 1 1 52 52 LEU HA H 1 . 9.28 . . 2.50 . . . 305 LEU H . 305 LEU HA . 17005 1 30 3JHNHA . 1 1 53 53 GLN H H 1 . . 1 1 53 53 GLN HA H 1 . 3.49 . . 2.50 . . . 306 GLN H . 306 GLN HA . 17005 1 31 3JHNHA . 1 1 54 54 TYR H H 1 . . 1 1 54 54 TYR HA H 1 . 4.75 . . 2.50 . . . 307 TYR H . 307 TYR HA . 17005 1 32 3JHNHA . 1 1 55 55 VAL H H 1 . . 1 1 55 55 VAL HA H 1 . 8.77 . . 2.50 . . . 308 VAL H . 308 VAL HA . 17005 1 33 3JHNHA . 1 1 57 57 VAL H H 1 . . 1 1 57 57 VAL HA H 1 . 8.24 . . 2.50 . . . 310 VAL H . 310 VAL HA . 17005 1 34 3JHNHA . 1 1 60 60 ASN H H 1 . . 1 1 60 60 ASN HA H 1 . 5.28 . . 2.50 . . . 313 ASN H . 313 ASN HA . 17005 1 35 3JHNHA . 1 1 61 61 HIS H H 1 . . 1 1 61 61 HIS HA H 1 . 6.85 . . 2.50 . . . 314 HIS H . 314 HIS HA . 17005 1 36 3JHNHA . 1 1 62 62 ASP H H 1 . . 1 1 62 62 ASP HA H 1 . 3.29 . . 2.50 . . . 315 ASP H . 315 ASP HA . 17005 1 37 3JHNHA . 1 1 63 63 ILE H H 1 . . 1 1 63 63 ILE HA H 1 . 6.10 . . 2.50 . . . 316 ILE H . 316 ILE HA . 17005 1 38 3JHNHA . 1 1 64 64 ALA H H 1 . . 1 1 64 64 ALA HA H 1 . 4.35 . . 2.50 . . . 317 ALA H . 317 ALA HA . 17005 1 39 3JHNHA . 1 1 66 66 VAL H H 1 . . 1 1 66 66 VAL HA H 1 . 5.08 . . 2.50 . . . 319 VAL H . 319 VAL HA . 17005 1 40 3JHNHA . 1 1 67 67 VAL H H 1 . . 1 1 67 67 VAL HA H 1 . 5.38 . . 2.50 . . . 320 VAL H . 320 VAL HA . 17005 1 41 3JHNHA . 1 1 68 68 ASP H H 1 . . 1 1 68 68 ASP HA H 1 . 5.63 . . 2.50 . . . 321 ASP H . 321 ASP HA . 17005 1 42 3JHNHA . 1 1 69 69 LYS H H 1 . . 1 1 69 69 LYS HA H 1 . 4.79 . . 2.50 . . . 322 LYS H . 322 LYS HA . 17005 1 43 3JHNHA . 1 1 70 70 ALA H H 1 . . 1 1 70 70 ALA HA H 1 . 5.90 . . 2.50 . . . 323 ALA H . 323 ALA HA . 17005 1 44 3JHNHA . 1 1 72 72 VAL H H 1 . . 1 1 72 72 VAL HA H 1 . 4.76 . . 2.50 . . . 325 VAL H . 325 VAL HA . 17005 1 45 3JHNHA . 1 1 73 73 LEU H H 1 . . 1 1 73 73 LEU HA H 1 . 9.68 . . 2.50 . . . 326 LEU H . 326 LEU HA . 17005 1 46 3JHNHA . 1 1 74 74 SER H H 1 . . 1 1 74 74 SER HA H 1 . 6.33 . . 2.50 . . . 327 SER H . 327 SER HA . 17005 1 47 3JHNHA . 1 1 75 75 LEU H H 1 . . 1 1 75 75 LEU HA H 1 . 5.99 . . 2.50 . . . 328 LEU H . 328 LEU HA . 17005 1 48 3JHNHA . 1 1 76 76 ALA H H 1 . . 1 1 76 76 ALA HA H 1 . 8.29 . . 2.50 . . . 329 ALA H . 329 ALA HA . 17005 1 49 3JHNHA . 1 1 78 78 VAL H H 1 . . 1 1 78 78 VAL HA H 1 . 9.84 . . 2.50 . . . 331 VAL H . 331 VAL HA . 17005 1 50 3JHNHA . 1 1 86 86 GLN H H 1 . . 1 1 86 86 GLN HA H 1 . 0.72 . . 2.50 . . . 339 GLN H . 339 GLN HA . 17005 1 51 3JHNHA . 1 1 89 89 ILE H H 1 . . 1 1 89 89 ILE HA H 1 . 3.74 . . 2.50 . . . 342 ILE H . 342 ILE HA . 17005 1 52 3JHNHA . 1 1 90 90 ASP H H 1 . . 1 1 90 90 ASP HA H 1 . 5.36 . . 2.50 . . . 343 ASP H . 343 ASP HA . 17005 1 53 3JHNHA . 1 1 91 91 THR H H 1 . . 1 1 91 91 THR HA H 1 . 6.71 . . 2.50 . . . 344 THR H . 344 THR HA . 17005 1 54 3JHNHA . 1 1 92 92 LEU H H 1 . . 1 1 92 92 LEU HA H 1 . 4.25 . . 2.50 . . . 345 LEU H . 345 LEU HA . 17005 1 55 3JHNHA . 1 1 93 93 ARG H H 1 . . 1 1 93 93 ARG HA H 1 . 2.15 . . 2.50 . . . 346 ARG H . 346 ARG HA . 17005 1 56 3JHNHA . 1 1 95 95 ALA H H 1 . . 1 1 95 95 ALA HA H 1 . 6.83 . . 2.50 . . . 348 ALA H . 348 ALA HA . 17005 1 57 3JHNHA . 1 1 96 96 LEU H H 1 . . 1 1 96 96 LEU HA H 1 . 4.53 . . 2.50 . . . 349 LEU H . 349 LEU HA . 17005 1 58 3JHNHA . 1 1 99 99 HIS H H 1 . . 1 1 99 99 HIS HA H 1 . 7.53 . . 2.50 . . . 352 HIS H . 352 HIS HA . 17005 1 59 3JHNHA . 1 1 100 100 VAL H H 1 . . 1 1 100 100 VAL HA H 1 . 7.96 . . 2.50 . . . 353 VAL H . 353 VAL HA . 17005 1 60 3JHNHA . 1 1 101 101 ALA H H 1 . . 1 1 101 101 ALA HA H 1 . 11.78 . . 2.50 . . . 354 ALA H . 354 ALA HA . 17005 1 61 3JHNHA . 1 1 102 102 ILE H H 1 . . 1 1 102 102 ILE HA H 1 . 5.06 . . 2.50 . . . 355 ILE H . 355 ILE HA . 17005 1 62 3JHNHA . 1 1 104 104 LYS H H 1 . . 1 1 104 104 LYS HA H 1 . 8.47 . . 2.50 . . . 357 LYS H . 357 LYS HA . 17005 1 63 3JHNHA . 1 1 107 107 SER H H 1 . . 1 1 107 107 SER HA H 1 . 7.73 . . 2.50 . . . 360 SER H . 360 SER HA . 17005 1 64 3JHNHA . 1 1 108 108 VAL H H 1 . . 1 1 108 108 VAL HA H 1 . 4.79 . . 2.50 . . . 361 VAL H . 361 VAL HA . 17005 1 65 3JHNHA . 1 1 110 110 GLU H H 1 . . 1 1 110 110 GLU HA H 1 . 1.35 . . 2.50 . . . 363 GLU H . 363 GLU HA . 17005 1 66 3JHNHA . 1 1 111 111 THR H H 1 . . 1 1 111 111 THR HA H 1 . 6.25 . . 2.50 . . . 364 THR H . 364 THR HA . 17005 1 67 3JHNHA . 1 1 112 112 LEU H H 1 . . 1 1 112 112 LEU HA H 1 . 12.05 . . 2.50 . . . 365 LEU H . 365 LEU HA . 17005 1 68 3JHNHA . 1 1 114 114 ALA H H 1 . . 1 1 114 114 ALA HA H 1 . 9.27 . . 2.50 . . . 367 ALA H . 367 ALA HA . 17005 1 69 3JHNHA . 1 1 115 115 ARG H H 1 . . 1 1 115 115 ARG HA H 1 . 5.89 . . 2.50 . . . 368 ARG H . 368 ARG HA . 17005 1 70 3JHNHA . 1 1 116 116 GLU H H 1 . . 1 1 116 116 GLU HA H 1 . 11.96 . . 2.50 . . . 369 GLU H . 369 GLU HA . 17005 1 71 3JHNHA . 1 1 117 117 PHE H H 1 . . 1 1 117 117 PHE HA H 1 . 11.10 . . 2.50 . . . 370 PHE H . 370 PHE HA . 17005 1 72 3JHNHA . 1 1 121 121 ASP H H 1 . . 1 1 121 121 ASP HA H 1 . 7.38 . . 2.50 . . . 374 ASP H . 374 ASP HA . 17005 1 73 3JHNHA . 1 1 126 126 ASP H H 1 . . 1 1 126 126 ASP HA H 1 . 12.29 . . 2.50 . . . 379 ASP H . 379 ASP HA . 17005 1 74 3JHNHA . 1 1 132 132 ALA H H 1 . . 1 1 132 132 ALA HA H 1 . 3.67 . . 2.50 . . . . ALA H . . ALA HA . 17005 1 stop_ save_