data_18911 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18911 _Entry.Title ; NMR STRUCTURE OF THE CATALYTIC DOMAIN FROM E. FAECIUM L,D- TRANSPEPTIDASE ACYLATED BY ERTAPENEM ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-12-19 _Entry.Accession_date 2012-12-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 L. Lecoq . . . 18911 2 S. Triboulet . . . 18911 3 V. Dubee . . . 18911 4 C. Bougault . . . 18911 5 J. Hugonnet . E. . 18911 6 M. Arthur . . . 18911 7 Jean-Pierre Simorre . . . 18911 8 M. Simorre . . . 18911 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 1 'not applicable' 'not applicable' . 18911 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . SimorreGroup . 18911 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antibiotic resistance' . 18911 carbapenem . 18911 Ldtfm . 18911 'peptidoglycan biosynthesis' . 18911 TRANSFERASE . 18911 transpeptidation . 18911 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18911 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 555 18911 '15N chemical shifts' 130 18911 '1H chemical shifts' 871 18911 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 3 . . 2014-02-17 2012-12-29 update BMRB 'update entry citation' 18911 2 . . 2013-05-28 2012-12-29 update author 'update entry citation' 18911 1 . . 2013-04-22 2012-12-29 original author 'original release' 18911 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18900 'protein in apo form' 18911 PDB 3ZGP 'BMRB Entry Tracking System' 18911 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18911 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23574509 _Citation.Full_citation . _Citation.Title 'Structure of Enterococcus faeciuml,d-transpeptidase acylated by ertapenem provides insight into the inactivation mechanism.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 8 _Citation.Journal_issue 6 _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 1140 _Citation.Page_last 1146 _Citation.Year 2013 _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 Lauriane Lecoq . . . 18911 1 2 Vincent Dubee . . . 18911 1 3 Sebastien Triboulet . . . 18911 1 4 Catherine Bougault . . . 18911 1 5 Jean-Emmanuel Hugonnet . . . 18911 1 6 Michel Arthur . . . 18911 1 7 Jean-Pierre Simorre . . . 18911 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18911 _Assembly.ID 1 _Assembly.Name 'NMR structure of the catalytic domain from E. faecium L,D-transpeptidase acylated by ertapenem' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 15026.6196 _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 ERFK-YBIS-YCFS-YNHG 1 $ERFK-YBIS-YCFS-YNHG A . yes native no no . . 'ERTAPENEM ANTIBIOTIC IS COVALENTLY LINKED TO CYSTEINE OF THE ENZYME.' 18911 1 2 'ligand 1RG' 2 $entity_1RG B . no native no no . . . 18911 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ERFK-YBIS-YCFS-YNHG _Entity.Sf_category entity _Entity.Sf_framecode ERFK-YBIS-YCFS-YNHG _Entity.Entry_ID 18911 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ERFK-YBIS-YCFS-YNHG _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 ; GHMEDTYIEVDLENQHMWYY KDGKVALETDIVSGKPTTPT PAGVFYVWNKEEDATLKGTN DDGTPYESPVNYWMPIDWTG VGIHDSDWQPEYGGDLWKTR GSHGCINTPPSVMKELFGMV EKGTPVLVF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Catalytic domain' _Entity.Mutation . _Entity.EC_number 2.3.2.12 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14549.0884 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'ERTAPENEM ANTIBIOTIC IS COVALENTLY LINKED TO CYSTEINE OF THE ENZYME.' _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 yes UNP Q3Y185_ENTFC . Q3Y185 . . . "The first three residues of the catalytic domain are different." . . . . . . . . . . 18911 1 2 no BMRB 18900 . ERFK-YBIS-YCFS-YNHG . . . . . 100.00 129 100.00 100.00 2.83e-88 . . . . 18911 1 3 no PDB 1ZAT . "Crystal Structure Of An Enterococcus Faecium Peptidoglycan Binding Protein At 2.4 A Resolution" . . . . . 98.45 250 99.21 100.00 5.35e-87 . . . . 18911 1 4 no PDB 2HKL . "Crystal Structure Of Enterococcus Faecium L,D- Transpeptidase C442s Mutant" . . . . . 98.45 250 98.43 99.21 1.01e-85 . . . . 18911 1 5 no PDB 3ZG4 . "Nmr Structure Of The Catalytic Domain From E. Faecium L,d- Transpeptidase" . . . . . 100.00 129 100.00 100.00 2.83e-88 . . . . 18911 1 6 no PDB 3ZGP . "Nmr Structure Of The Catalytic Domain From E. Faecium L,d- Transpeptidase Acylated By Ertapenem" . . . . . 100.00 129 100.00 100.00 2.83e-88 . . . . 18911 1 7 no GB AFC64689 . "ErfK/YbiS/YcfS/YnhG family protein [Enterococcus faecium Aus0004]" . . . . . 98.45 466 99.21 100.00 2.13e-86 . . . . 18911 1 8 no GB AFK60179 . "ErfK/YbiS/YcfS/YnhG family protein [Enterococcus faecium DO]" . . . . . 98.45 466 99.21 100.00 2.13e-86 . . . . 18911 1 9 no GB AGE31159 . "ErfK, YbiS, YcfS, YnhG family protein, putative [Enterococcus faecium NRRL B-2354]" . . . . . 98.45 466 99.21 100.00 2.13e-86 . . . . 18911 1 10 no GB AGS76645 . "ErfK/YbiS/YcfS/YnhG family protein [Enterococcus faecium Aus0085]" . . . . . 98.45 466 99.21 100.00 2.13e-86 . . . . 18911 1 11 no GB AII39985 . "hypothetical protein M395_12225 [Enterococcus faecium T110]" . . . . . 98.45 466 98.43 100.00 7.43e-86 . . . . 18911 1 12 no REF WP_002287397 . "MULTISPECIES: hypothetical protein [Enterococcus]" . . . . . 98.45 466 99.21 100.00 2.13e-86 . . . . 18911 1 13 no REF WP_002290929 . "hypothetical protein [Enterococcus faecium]" . . . . . 98.45 465 98.43 100.00 9.67e-86 . . . . 18911 1 14 no REF WP_002296050 . "hypothetical protein [Enterococcus faecium]" . . . . . 98.45 466 98.43 100.00 9.62e-86 . . . . 18911 1 15 no REF WP_002298179 . "hypothetical protein [Enterococcus faecium]" . . . . . 98.45 466 99.21 100.00 1.77e-86 . . . . 18911 1 16 no REF WP_002307701 . "hypothetical protein [Enterococcus faecium]" . . . . . 98.45 466 99.21 100.00 1.95e-86 . . . . 18911 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2.3.2.12 EC 18911 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 1 338 GLY . 18911 1 2 339 HIS . 18911 1 3 340 MET . 18911 1 4 341 GLU . 18911 1 5 342 ASP . 18911 1 6 343 THR . 18911 1 7 344 TYR . 18911 1 8 345 ILE . 18911 1 9 346 GLU . 18911 1 10 347 VAL . 18911 1 11 348 ASP . 18911 1 12 349 LEU . 18911 1 13 350 GLU . 18911 1 14 351 ASN . 18911 1 15 352 GLN . 18911 1 16 353 HIS . 18911 1 17 354 MET . 18911 1 18 355 TRP . 18911 1 19 356 TYR . 18911 1 20 357 TYR . 18911 1 21 358 LYS . 18911 1 22 359 ASP . 18911 1 23 360 GLY . 18911 1 24 361 LYS . 18911 1 25 362 VAL . 18911 1 26 363 ALA . 18911 1 27 364 LEU . 18911 1 28 365 GLU . 18911 1 29 366 THR . 18911 1 30 367 ASP . 18911 1 31 368 ILE . 18911 1 32 369 VAL . 18911 1 33 370 SER . 18911 1 34 371 GLY . 18911 1 35 372 LYS . 18911 1 36 373 PRO . 18911 1 37 374 THR . 18911 1 38 375 THR . 18911 1 39 376 PRO . 18911 1 40 377 THR . 18911 1 41 378 PRO . 18911 1 42 379 ALA . 18911 1 43 380 GLY . 18911 1 44 381 VAL . 18911 1 45 382 PHE . 18911 1 46 383 TYR . 18911 1 47 384 VAL . 18911 1 48 385 TRP . 18911 1 49 386 ASN . 18911 1 50 387 LYS . 18911 1 51 388 GLU . 18911 1 52 389 GLU . 18911 1 53 390 ASP . 18911 1 54 391 ALA . 18911 1 55 392 THR . 18911 1 56 393 LEU . 18911 1 57 394 LYS . 18911 1 58 395 GLY . 18911 1 59 396 THR . 18911 1 60 397 ASN . 18911 1 61 398 ASP . 18911 1 62 399 ASP . 18911 1 63 400 GLY . 18911 1 64 401 THR . 18911 1 65 402 PRO . 18911 1 66 403 TYR . 18911 1 67 404 GLU . 18911 1 68 405 SER . 18911 1 69 406 PRO . 18911 1 70 407 VAL . 18911 1 71 408 ASN . 18911 1 72 409 TYR . 18911 1 73 410 TRP . 18911 1 74 411 MET . 18911 1 75 412 PRO . 18911 1 76 413 ILE . 18911 1 77 414 ASP . 18911 1 78 415 TRP . 18911 1 79 416 THR . 18911 1 80 417 GLY . 18911 1 81 418 VAL . 18911 1 82 419 GLY . 18911 1 83 420 ILE . 18911 1 84 421 HIS . 18911 1 85 422 ASP . 18911 1 86 423 SER . 18911 1 87 424 ASP . 18911 1 88 425 TRP . 18911 1 89 426 GLN . 18911 1 90 427 PRO . 18911 1 91 428 GLU . 18911 1 92 429 TYR . 18911 1 93 430 GLY . 18911 1 94 431 GLY . 18911 1 95 432 ASP . 18911 1 96 433 LEU . 18911 1 97 434 TRP . 18911 1 98 435 LYS . 18911 1 99 436 THR . 18911 1 100 437 ARG . 18911 1 101 438 GLY . 18911 1 102 439 SER . 18911 1 103 440 HIS . 18911 1 104 441 GLY . 18911 1 105 442 CYS . 18911 1 106 443 ILE . 18911 1 107 444 ASN . 18911 1 108 445 THR . 18911 1 109 446 PRO . 18911 1 110 447 PRO . 18911 1 111 448 SER . 18911 1 112 449 VAL . 18911 1 113 450 MET . 18911 1 114 451 LYS . 18911 1 115 452 GLU . 18911 1 116 453 LEU . 18911 1 117 454 PHE . 18911 1 118 455 GLY . 18911 1 119 456 MET . 18911 1 120 457 VAL . 18911 1 121 458 GLU . 18911 1 122 459 LYS . 18911 1 123 460 GLY . 18911 1 124 461 THR . 18911 1 125 462 PRO . 18911 1 126 463 VAL . 18911 1 127 464 LEU . 18911 1 128 465 VAL . 18911 1 129 466 PHE . 18911 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 18911 1 . HIS 2 2 18911 1 . MET 3 3 18911 1 . GLU 4 4 18911 1 . ASP 5 5 18911 1 . THR 6 6 18911 1 . TYR 7 7 18911 1 . ILE 8 8 18911 1 . GLU 9 9 18911 1 . VAL 10 10 18911 1 . ASP 11 11 18911 1 . LEU 12 12 18911 1 . GLU 13 13 18911 1 . ASN 14 14 18911 1 . GLN 15 15 18911 1 . HIS 16 16 18911 1 . MET 17 17 18911 1 . TRP 18 18 18911 1 . TYR 19 19 18911 1 . TYR 20 20 18911 1 . LYS 21 21 18911 1 . ASP 22 22 18911 1 . GLY 23 23 18911 1 . LYS 24 24 18911 1 . VAL 25 25 18911 1 . ALA 26 26 18911 1 . LEU 27 27 18911 1 . GLU 28 28 18911 1 . THR 29 29 18911 1 . ASP 30 30 18911 1 . ILE 31 31 18911 1 . VAL 32 32 18911 1 . SER 33 33 18911 1 . GLY 34 34 18911 1 . LYS 35 35 18911 1 . PRO 36 36 18911 1 . THR 37 37 18911 1 . THR 38 38 18911 1 . PRO 39 39 18911 1 . THR 40 40 18911 1 . PRO 41 41 18911 1 . ALA 42 42 18911 1 . GLY 43 43 18911 1 . VAL 44 44 18911 1 . PHE 45 45 18911 1 . TYR 46 46 18911 1 . VAL 47 47 18911 1 . TRP 48 48 18911 1 . ASN 49 49 18911 1 . LYS 50 50 18911 1 . GLU 51 51 18911 1 . GLU 52 52 18911 1 . ASP 53 53 18911 1 . ALA 54 54 18911 1 . THR 55 55 18911 1 . LEU 56 56 18911 1 . LYS 57 57 18911 1 . GLY 58 58 18911 1 . THR 59 59 18911 1 . ASN 60 60 18911 1 . ASP 61 61 18911 1 . ASP 62 62 18911 1 . GLY 63 63 18911 1 . THR 64 64 18911 1 . PRO 65 65 18911 1 . TYR 66 66 18911 1 . GLU 67 67 18911 1 . SER 68 68 18911 1 . PRO 69 69 18911 1 . VAL 70 70 18911 1 . ASN 71 71 18911 1 . TYR 72 72 18911 1 . TRP 73 73 18911 1 . MET 74 74 18911 1 . PRO 75 75 18911 1 . ILE 76 76 18911 1 . ASP 77 77 18911 1 . TRP 78 78 18911 1 . THR 79 79 18911 1 . GLY 80 80 18911 1 . VAL 81 81 18911 1 . GLY 82 82 18911 1 . ILE 83 83 18911 1 . HIS 84 84 18911 1 . ASP 85 85 18911 1 . SER 86 86 18911 1 . ASP 87 87 18911 1 . TRP 88 88 18911 1 . GLN 89 89 18911 1 . PRO 90 90 18911 1 . GLU 91 91 18911 1 . TYR 92 92 18911 1 . GLY 93 93 18911 1 . GLY 94 94 18911 1 . ASP 95 95 18911 1 . LEU 96 96 18911 1 . TRP 97 97 18911 1 . LYS 98 98 18911 1 . THR 99 99 18911 1 . ARG 100 100 18911 1 . GLY 101 101 18911 1 . SER 102 102 18911 1 . HIS 103 103 18911 1 . GLY 104 104 18911 1 . CYS 105 105 18911 1 . ILE 106 106 18911 1 . ASN 107 107 18911 1 . THR 108 108 18911 1 . PRO 109 109 18911 1 . PRO 110 110 18911 1 . SER 111 111 18911 1 . VAL 112 112 18911 1 . MET 113 113 18911 1 . LYS 114 114 18911 1 . GLU 115 115 18911 1 . LEU 116 116 18911 1 . PHE 117 117 18911 1 . GLY 118 118 18911 1 . MET 119 119 18911 1 . VAL 120 120 18911 1 . GLU 121 121 18911 1 . LYS 122 122 18911 1 . GLY 123 123 18911 1 . THR 124 124 18911 1 . PRO 125 125 18911 1 . VAL 126 126 18911 1 . LEU 127 127 18911 1 . VAL 128 128 18911 1 . PHE 129 129 18911 1 stop_ save_ save_entity_1RG _Entity.Sf_category entity _Entity.Sf_framecode entity_1RG _Entity.Entry_ID 18911 _Entity.ID 2 _Entity.BMRB_code 1RG _Entity.Name entity_1RG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 1RG _Entity.Nonpolymer_comp_label $chem_comp_1RG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 477.531 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid' BMRB 18911 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid' BMRB 18911 2 1RG 'Three letter code' 18911 2 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 1 1RG $chem_comp_1RG 18911 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 1RG C 18911 2 2 1 1RG CA 18911 2 3 1 1RG CAA 18911 2 4 1 1RG CAB 18911 2 5 1 1RG CAD 18911 2 6 1 1RG CAE 18911 2 7 1 1RG CAF 18911 2 8 1 1RG CAH 18911 2 9 1 1RG CAI 18911 2 10 1 1RG CAL 18911 2 11 1 1RG CAM 18911 2 12 1 1RG CAS 18911 2 13 1 1RG CAY 18911 2 14 1 1RG CAZ 18911 2 15 1 1RG CB 18911 2 16 1 1RG CBA 18911 2 17 1 1RG CBB 18911 2 18 1 1RG CBC 18911 2 19 1 1RG CBD 18911 2 20 1 1RG CBE 18911 2 21 1 1RG CD 18911 2 22 1 1RG CG 18911 2 23 1 1RG HA 18911 2 24 1 1RG HAA 18911 2 25 1 1RG HAB 18911 2 26 1 1RG HAD 18911 2 27 1 1RG HAE 18911 2 28 1 1RG HAF 18911 2 29 1 1RG HAFA 18911 2 30 1 1RG HAFB 18911 2 31 1 1RG HAH 18911 2 32 1 1RG HAS 18911 2 33 1 1RG HASA 18911 2 34 1 1RG HASB 18911 2 35 1 1RG HAZ 18911 2 36 1 1RG HB 18911 2 37 1 1RG HBA 18911 2 38 1 1RG HBB 18911 2 39 1 1RG HBC 18911 2 40 1 1RG HBD 18911 2 41 1 1RG HD 18911 2 42 1 1RG HDA 18911 2 43 1 1RG HG 18911 2 44 1 1RG HN 18911 2 45 1 1RG HNAJ 18911 2 46 1 1RG HNAX 18911 2 47 1 1RG HOAG 18911 2 48 1 1RG HOAU 18911 2 49 1 1RG HOBF 18911 2 50 1 1RG N 18911 2 51 1 1RG NAJ 18911 2 52 1 1RG NAX 18911 2 53 1 1RG O 18911 2 54 1 1RG OAC 18911 2 55 1 1RG OAG 18911 2 56 1 1RG OAT 18911 2 57 1 1RG OAU 18911 2 58 1 1RG OBF 18911 2 59 1 1RG OBG 18911 2 60 1 1RG SAK 18911 2 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 18911 _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 $ERFK-YBIS-YCFS-YNHG . 1352 organism . 'Enterococcus faecium' 'Enterococcus faecium' . . Bacteria . Enterococcus faecium . . . . . . . . . . . . . . . . . . . . . 18911 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 18911 _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 $ERFK-YBIS-YCFS-YNHG . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pETTEV . . . . . . 18911 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1RG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1RG _Chem_comp.Entry_ID 18911 _Chem_comp.ID 1RG _Chem_comp.Provenance PDB _Chem_comp.Name '(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 1RG _Chem_comp.PDB_code 1RG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 1RG _Chem_comp.Number_atoms_all 60 _Chem_comp.Number_atoms_nh 33 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'ERTAPENEM, bound form PRE-ISOMERIZED' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C22 H27 N3 O7 S' _Chem_comp.Formula_weight 477.531 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3M6B _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C=O)C(C)O SMILES 'OpenEye OEToolkits' 1.7.6 18911 1RG C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@H](C=O)[C@@H](C)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18911 1RG C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O SMILES_CANONICAL CACTVS 3.370 18911 1RG C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O SMILES CACTVS 3.370 18911 1RG InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1 InChI InChI 1.03 18911 1RG O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3 SMILES ACDLabs 12.01 18911 1RG PGRRQYXTRXQDDJ-SKHPLXCOSA-N InChIKey InChI 1.03 18911 1RG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18911 1RG '(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 18911 1RG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . -7.131 . -4.880 . -0.102 . -3.342 0.427 0.687 1 . 18911 1RG N N N N . N . . N 0 . . . 1 no no . . . . -7.024 . -4.606 . 2.353 . -1.288 -0.611 1.533 2 . 18911 1RG O O O O . O . . N 0 . . . 1 no no . . . . -8.273 . -4.549 . -0.020 . -3.730 -0.695 0.437 3 . 18911 1RG CA CA CA CA . C . . S 0 . . . 1 no no . . . . -6.214 . -4.940 . 1.154 . -1.906 0.655 1.087 4 . 18911 1RG CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.752 . -6.378 . 1.386 . -1.069 1.093 -0.141 5 . 18911 1RG CD CD CD CD . C . . N 0 . . . 1 no no . . . . -6.794 . -5.664 . 3.356 . 0.113 -0.637 1.075 6 . 18911 1RG CG CG CG CG . C . . S 0 . . . 1 no no . . . . -6.619 . -6.922 . 2.546 . 0.360 0.667 0.287 7 . 18911 1RG CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . -11.629 . -11.069 . 4.987 . 6.267 0.879 -1.126 8 . 18911 1RG CAB CAB CAB CAB . C . . S 0 . . . 1 no no . . . . -10.241 . -11.488 . 4.412 . 6.227 0.988 0.377 9 . 18911 1RG OAC OAC OAC OAC . O . . N 0 . . . 1 no no . . . . -12.424 . -10.633 . 4.195 . 6.398 1.873 -1.799 10 . 18911 1RG CAD CAD CAD CAD . C . . S 0 . . . 1 no no . . . . -9.188 . -10.367 . 4.753 . 4.974 0.287 0.906 11 . 18911 1RG CAE CAE CAE CAE . C . . R 0 . . . 1 no no . . . . -9.722 . -12.925 . 4.739 . 7.471 0.322 0.970 12 . 18911 1RG CAF CAF CAF CAF . C . . N 0 . . . 1 no no . . . . -9.449 . -13.135 . 6.243 . 7.431 0.432 2.495 13 . 18911 1RG OAG OAG OAG OAG . O . . N 0 . . . 1 no no . . . . -10.664 . -13.861 . 4.291 . 7.500 -1.056 0.592 14 . 18911 1RG CAH CAH CAH CAH . C . . R 0 . . . 1 no no . . . . -8.336 . -9.934 . 3.531 . 3.709 1.046 0.465 15 . 18911 1RG CAI CAI CAI CAI . C . . N 0 . . . 1 no no . . . . -8.865 . -8.515 . 3.232 . 2.943 0.051 -0.376 16 . 18911 1RG NAJ NAJ NAJ NAJ . N . . N 0 . . . 1 no no . . . . -10.008 . -9.156 . 5.036 . 4.838 -1.044 0.301 17 . 18911 1RG SAK SAK SAK SAK . S . . N 0 . . . 1 no no . . . . -8.213 . -7.587 . 1.838 . 1.396 0.351 -1.163 18 . 18911 1RG CAL CAL CAL CAL . C . . N 0 . . . 1 no no . . . . -9.771 . -8.149 . 4.214 . 3.636 -1.102 -0.425 19 . 18911 1RG CAM CAM CAM CAM . C . . N 0 . . . 1 no no . . . . -10.416 . -7.028 . 4.314 . 3.201 -2.248 -1.130 20 . 18911 1RG CAS CAS CAS CAS . C . . N 0 . . . 1 no no . . . . -8.494 . -10.789 . 2.263 . 4.086 2.272 -0.370 21 . 18911 1RG OAT OAT OAT OAT . O . . N 0 . . . 1 no no . . . . -10.389 . -6.165 . 3.504 . 2.197 -2.197 -1.815 22 . 18911 1RG OAU OAU OAU OAU . O . . N 0 . . . 1 no no . . . . -10.934 . -6.878 . 5.392 . 3.901 -3.400 -1.044 23 . 18911 1RG NAX NAX NAX NAX . N . . N 0 . . . 1 no no . . . . -6.552 . -5.142 . -1.266 . -4.192 1.469 0.604 24 . 18911 1RG CAY CAY CAY CAY . C . . N 0 . . . 1 yes no . . . . -7.130 . -5.193 . -2.477 . -5.494 1.273 0.129 25 . 18911 1RG CAZ CAZ CAZ CAZ . C . . N 0 . . . 1 yes no . . . . -6.535 . -5.952 . -3.444 . -6.168 0.098 0.420 26 . 18911 1RG CBA CBA CBA CBA . C . . N 0 . . . 1 yes no . . . . -7.089 . -6.051 . -4.720 . -7.466 -0.092 -0.055 27 . 18911 1RG CBB CBB CBB CBB . C . . N 0 . . . 1 yes no . . . . -8.240 . -5.399 . -5.020 . -8.077 0.904 -0.821 28 . 18911 1RG CBC CBC CBC CBC . C . . N 0 . . . 1 yes no . . . . -8.810 . -4.632 . -4.079 . -7.396 2.070 -1.106 29 . 18911 1RG CBD CBD CBD CBD . C . . N 0 . . . 1 yes no . . . . -8.263 . -4.526 . -2.837 . -6.112 2.260 -0.630 30 . 18911 1RG CBE CBE CBE CBE . C . . N 0 . . . 1 no no . . . . -6.479 . -6.908 . -5.812 . -8.193 -1.342 0.250 31 . 18911 1RG OBF OBF OBF OBF . O . . N 0 . . . 1 no no . . . . -7.112 . -7.117 . -6.846 . -9.446 -1.523 -0.210 32 . 18911 1RG OBG OBG OBG OBG . O . . N 0 . . . 1 no no . . . . -5.370 . -7.367 . -5.562 . -7.659 -2.206 0.917 33 . 18911 1RG HN HN HN HN . H . . N 0 . . . 1 no no . . . . -6.740 . -3.720 . 2.720 . -1.342 -0.705 2.537 34 . 18911 1RG HA HA HA HA . H . . N 0 . . . 1 no no . . . . -5.355 . -4.262 . 1.041 . -1.848 1.406 1.875 35 . 18911 1RG HB HB HB HB . H . . N 0 . . . 1 no no . . . . -5.906 . -6.980 . 0.478 . -1.383 0.560 -1.038 36 . 18911 1RG HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . -4.688 . -6.398 . 1.663 . -1.126 2.171 -0.288 37 . 18911 1RG HD HD HD HD . H . . N 0 . . . 1 no no . . . . -5.889 . -5.452 . 3.944 . 0.783 -0.685 1.934 38 . 18911 1RG HDA HDA HDA HDA . H . . N 0 . . . 1 no no . . . . -7.658 . -5.754 . 4.031 . 0.275 -1.498 0.427 39 . 18911 1RG HG HG HG HG . H . . N 0 . . . 1 no no . . . . -6.120 . -7.729 . 3.102 . 0.813 1.424 0.928 40 . 18911 1RG HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . -11.864 . -11.165 . 6.037 . 6.179 -0.087 -1.600 41 . 18911 1RG HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . -10.354 . -11.458 . 3.318 . 6.205 2.039 0.665 42 . 18911 1RG HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . -8.556 . -10.658 . 5.605 . 5.012 0.211 1.992 43 . 18911 1RG HAE HAE HAE HAE . H . . N 0 . . . 1 no no . . . . -8.773 . -13.067 . 4.201 . 8.364 0.821 0.593 44 . 18911 1RG HAF HAF HAF HAF . H . . N 0 . . . 1 no no . . . . -9.088 . -14.160 . 6.411 . 8.317 -0.042 2.917 45 . 18911 1RG HAFA HAFA HAFA HAFA . H . . N 0 . . . 0 no no . . . . -8.687 . -12.418 . 6.581 . 7.409 1.483 2.783 46 . 18911 1RG HAFB HAFB HAFB HAFB . H . . N 0 . . . 0 no no . . . . -10.378 . -12.977 . 6.810 . 6.538 -0.067 2.872 47 . 18911 1RG HOAG HOAG HOAG HOAG . H . . N 0 . . . 0 no no . . . . -10.357 . -14.739 . 4.486 . 8.264 -1.541 0.933 48 . 18911 1RG HAH HAH HAH HAH . H . . N 0 . . . 1 no no . . . . -7.275 . -9.883 . 3.818 . 3.122 1.343 1.334 49 . 18911 1RG HNAJ HNAJ HNAJ HNAJ . H . . N 0 . . . 0 no no . . . . -10.974 . -9.404 . 4.961 . 5.476 -1.769 0.388 50 . 18911 1RG HAS HAS HAS HAS . H . . N 0 . . . 1 no no . . . . -7.846 . -10.390 . 1.468 . 4.480 1.949 -1.333 51 . 18911 1RG HASA HASA HASA HASA . H . . N 0 . . . 0 no no . . . . -8.207 . -11.828 . 2.483 . 3.202 2.890 -0.527 52 . 18911 1RG HASB HASB HASB HASB . H . . N 0 . . . 0 no no . . . . -9.542 . -10.761 . 1.930 . 4.844 2.851 0.157 53 . 18911 1RG HNAX HNAX HNAX HNAX . H . . N 0 . . . 0 no no . . . . -5.569 . -5.323 . -1.239 . -3.902 2.355 0.872 54 . 18911 1RG HAZ HAZ HAZ HAZ . H . . N 0 . . . 1 no no . . . . -5.622 . -6.483 . -3.217 . -5.691 -0.668 1.013 55 . 18911 1RG HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . -8.689 . -5.496 . -5.998 . -9.081 0.760 -1.192 56 . 18911 1RG HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . -9.716 . -4.091 . -4.310 . -7.870 2.839 -1.699 57 . 18911 1RG HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . -8.745 . -3.890 . -2.110 . -5.587 3.177 -0.852 58 . 18911 1RG HOAU HOAU HOAU HOAU . H . . N 0 . . . 0 no no . . . . -11.287 . -5.998 . 5.454 . 3.527 -4.127 -1.560 59 . 18911 1RG HOBF HOBF HOBF HOBF . H . . N 0 . . . 0 no no . . . . -6.609 . -7.686 . -7.416 . -9.880 -2.356 0.016 60 . 18911 1RG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 18911 1RG 2 . SING C CA no N 2 . 18911 1RG 3 . SING C NAX no N 3 . 18911 1RG 4 . SING N CA no N 4 . 18911 1RG 5 . SING N CD no N 5 . 18911 1RG 6 . SING CA CB no N 6 . 18911 1RG 7 . SING CB CG no N 7 . 18911 1RG 8 . SING CD CG no N 8 . 18911 1RG 9 . SING CG SAK no N 9 . 18911 1RG 10 . SING CAA CAB no N 10 . 18911 1RG 11 . DOUB CAA OAC no N 11 . 18911 1RG 12 . SING CAB CAD no N 12 . 18911 1RG 13 . SING CAB CAE no N 13 . 18911 1RG 14 . SING CAD CAH no N 14 . 18911 1RG 15 . SING CAD NAJ no N 15 . 18911 1RG 16 . SING CAE CAF no N 16 . 18911 1RG 17 . SING CAE OAG no N 17 . 18911 1RG 18 . SING CAH CAI no N 18 . 18911 1RG 19 . SING CAH CAS no N 19 . 18911 1RG 20 . SING CAI SAK no N 20 . 18911 1RG 21 . DOUB CAI CAL no N 21 . 18911 1RG 22 . SING NAJ CAL no N 22 . 18911 1RG 23 . SING CAL CAM no N 23 . 18911 1RG 24 . DOUB CAM OAT no N 24 . 18911 1RG 25 . SING CAM OAU no N 25 . 18911 1RG 26 . SING NAX CAY no N 26 . 18911 1RG 27 . DOUB CAY CAZ yes N 27 . 18911 1RG 28 . SING CAY CBD yes N 28 . 18911 1RG 29 . SING CAZ CBA yes N 29 . 18911 1RG 30 . DOUB CBA CBB yes N 30 . 18911 1RG 31 . SING CBA CBE no N 31 . 18911 1RG 32 . SING CBB CBC yes N 32 . 18911 1RG 33 . DOUB CBC CBD yes N 33 . 18911 1RG 34 . SING CBE OBF no N 34 . 18911 1RG 35 . DOUB CBE OBG no N 35 . 18911 1RG 36 . SING N HN no N 36 . 18911 1RG 37 . SING CA HA no N 37 . 18911 1RG 38 . SING CB HB no N 38 . 18911 1RG 39 . SING CB HBA no N 39 . 18911 1RG 40 . SING CD HD no N 40 . 18911 1RG 41 . SING CD HDA no N 41 . 18911 1RG 42 . SING CG HG no N 42 . 18911 1RG 43 . SING CAA HAA no N 43 . 18911 1RG 44 . SING CAB HAB no N 44 . 18911 1RG 45 . SING CAD HAD no N 45 . 18911 1RG 46 . SING CAE HAE no N 46 . 18911 1RG 47 . SING CAF HAF no N 47 . 18911 1RG 48 . SING CAF HAFA no N 48 . 18911 1RG 49 . SING CAF HAFB no N 49 . 18911 1RG 50 . SING OAG HOAG no N 50 . 18911 1RG 51 . SING CAH HAH no N 51 . 18911 1RG 52 . SING NAJ HNAJ no N 52 . 18911 1RG 53 . SING CAS HAS no N 53 . 18911 1RG 54 . SING CAS HASA no N 54 . 18911 1RG 55 . SING CAS HASB no N 55 . 18911 1RG 56 . SING NAX HNAX no N 56 . 18911 1RG 57 . SING CAZ HAZ no N 57 . 18911 1RG 58 . SING CBB HBB no N 58 . 18911 1RG 59 . SING CBC HBC no N 59 . 18911 1RG 60 . SING CBD HBD no N 60 . 18911 1RG 61 . SING OAU HOAU no N 61 . 18911 1RG 62 . SING OBF HOBF no N 62 . 18911 1RG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18911 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Ldtfm 0.9 mM - ertapenem 0.9 mM' _Sample.Aggregate_sample_number . _Sample.Solvent_system '10% water/90% 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 ERFK-YBIS-YCFS-YNHG '[U-13C; U-15N]' . . 1 $ERFK-YBIS-YCFS-YNHG . . 0.9 . . mM . . . . 18911 1 2 NaCl 'natural abundance' . . . . . . 300 . . mM . . . . 18911 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18911 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Ldtfm 0.9 mM - ertapenem 0.9 mM' _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 ERFK-YBIS-YCFS-YNHG '[U-13C; U-15N]' . . 1 $ERFK-YBIS-YCFS-YNHG . . 0.9 . . mM . . . . 18911 2 2 NaCl 'natural abundance' . . . . . . 300 . . mM . . . . 18911 2 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 18911 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [6.4], temp [298], pressure [1], ionStrength [300.0]' 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' 300.000 . mM 18911 1 pH 6.400 . pH 18911 1 pressure 1.000 . atm 18911 1 temperature 298.000 . K 18911 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS1.2 _Software.Sf_category software _Software.Sf_framecode CNS1.2 _Software.Entry_ID 18911 _Software.ID 1 _Software.Name CNS1.2 _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON,WARREN . . 18911 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18911 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 18911 _Software.ID 2 _Software.Name ANALYSIS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18911 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18911 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18911 _Software.ID 3 _Software.Name TALOS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18911 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18911 3 stop_ save_ save_UNIO _Software.Sf_category software _Software.Sf_framecode UNIO _Software.Entry_ID 18911 _Software.ID 4 _Software.Name UNIO _Software.Version 10 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID UNIO . . 18911 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18911 4 stop_ save_ save_ARIA2.3 _Method.Sf_category method _Method.Sf_framecode ARIA2.3 _Method.Entry_ID 18911 _Method.ID 1 _Method.Derivation_type . _Method.Details ARIA2.3 _Method.Computer_ID . _Method.Computer_label . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_Direct_Drive-600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Varian_Direct_Drive-600 _NMR_spectrometer.Entry_ID 18911 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Direct Drive' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_Varian_Direct_Drive-800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Varian_Direct_Drive-800 _NMR_spectrometer.Entry_ID 18911 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Direct Drive' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_Bruker_Avance-950 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance-950 _NMR_spectrometer.Entry_ID 18911 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 18911 _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 Varian_Direct_Drive-600 Varian 'Direct Drive' . 600 . . . 18911 1 2 Varian_Direct_Drive-800 Varian 'Direct Drive' . 800 . . . 18911 1 3 Bruker_Avance-950 Bruker Avance . 950 . . . 18911 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 18911 _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 1H-15N-HSQC no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Varian_Direct_Drive-600 . . . . . . . . . . . . . . . . 18911 1 2 '1H-13C-HSQC centered on aliphatics' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Varian_Direct_Drive-600 . . . . . . . . . . . . . . . . 18911 1 3 '1H-15N-HMQC detecting 2J' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Varian_Direct_Drive-600 . . . . . . . . . . . . . . . . 18911 1 4 '3J couplings in histidines imidazole ring' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Varian_Direct_Drive-600 . . . . . . . . . . . . . . . . 18911 1 5 'HSQC detecting 1J coupling in histidines imidazole ring' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Varian_Direct_Drive-600 . . . . . . . . . . . . . . . . 18911 1 6 HNCACB no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Varian_Direct_Drive-600 . . . . . . . . . . . . . . . . 18911 1 7 HNCO no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Varian_Direct_Drive-600 . . . . . . . . . . . . . . . . 18911 1 8 3D-15N-NOESY-HSQC no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 2 $Varian_Direct_Drive-800 . . . . . . . . . . . . . . . . 18911 1 9 '3D-13C-NOESY-HSQC centered on aliphatics' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 3 $Bruker_Avance-950 . . . . . . . . . . . . . . . . 18911 1 10 '1H-13C-HSQC centered on aromatics' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 solution . . 1 $sample_conditions_1 . . . 1 $Varian_Direct_Drive-600 . . . . . . . . . . . . . . . . 18911 1 11 '3D-13C-NOESY-HSQC centered on aromatics' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 solution . . 1 $sample_conditions_1 . . . 2 $Varian_Direct_Drive-800 . . . . . . . . . . . . . . . . 18911 1 12 '13C-15N-filtered NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 solution . . 1 $sample_conditions_1 . . . 2 $Varian_Direct_Drive-800 . . . . . . . . . . . . . . . . 18911 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18911 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID 1 _NMR_spec_expt.Method_label $ARIA2.3 _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 18911 _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 0.0 external indirect 0.251449519 . . . . . . . . . 18911 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 1 . . . . . . . . . 18911 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . . . . . . . 18911 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18911 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zgp/ebi/Ldtfm_acylenzyme_final_2.str.csh' _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 1H-15N-HSQC 1 $sample_1 solution 18911 1 2 '1H-13C-HSQC centered on aliphatics' 1 $sample_1 solution 18911 1 3 '1H-15N-HMQC detecting 2J' 1 $sample_1 solution 18911 1 4 '3J couplings in histidines imidazole ring' 1 $sample_1 solution 18911 1 5 'HSQC detecting 1J coupling in histidines imidazole ring' 1 $sample_1 solution 18911 1 6 HNCACB 1 $sample_1 solution 18911 1 7 HNCO 1 $sample_1 solution 18911 1 8 3D-15N-NOESY-HSQC 1 $sample_1 solution 18911 1 9 '3D-13C-NOESY-HSQC centered on aliphatics' 1 $sample_1 solution 18911 1 10 '1H-13C-HSQC centered on aromatics' 2 $sample_2 solution 18911 1 11 '3D-13C-NOESY-HSQC centered on aromatics' 2 $sample_2 solution 18911 1 12 '13C-15N-filtered NOESY' 2 $sample_2 solution 18911 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 HIS HA H 1 4.626 0.01 . 1 . 277 . . 339 HIS HA . 18911 1 2 . 1 1 2 2 HIS HB2 H 1 3.124 0.01 . 2 . 279 . . 339 HIS HB2 . 18911 1 3 . 1 1 2 2 HIS HB3 H 1 3.047 0.01 . 2 . 281 . . 339 HIS HB3 . 18911 1 4 . 1 1 2 2 HIS HD2 H 1 7.044 0.01 . 1 . 588 . . 339 HIS HD2 . 18911 1 5 . 1 1 2 2 HIS HE1 H 1 8.083 0.01 . 1 . 580 . . 339 HIS HE1 . 18911 1 6 . 1 1 2 2 HIS C C 13 174.699 0.05 . 1 . 874 . . 339 HIS C . 18911 1 7 . 1 1 2 2 HIS CA C 13 56.202 0.05 . 1 . 278 . . 339 HIS CA . 18911 1 8 . 1 1 2 2 HIS CB C 13 29.954 0.05 . 1 . 280 . . 339 HIS CB . 18911 1 9 . 1 1 2 2 HIS CD2 C 13 119.829 0.05 . 1 . 589 . . 339 HIS CD2 . 18911 1 10 . 1 1 2 2 HIS CE1 C 13 137.166 0.05 . 1 . 581 . . 339 HIS CE1 . 18911 1 11 . 1 1 2 2 HIS ND1 N 15 195.592 0.05 . 1 . 597 . . 339 HIS ND1 . 18911 1 12 . 1 1 2 2 HIS NE2 N 15 175.679 0.05 . 1 . 596 . . 339 HIS NE2 . 18911 1 13 . 1 1 3 3 MET H H 1 8.407 0.01 . 1 . 100 . . 340 MET H . 18911 1 14 . 1 1 3 3 MET HA H 1 4.346 0.01 . 1 . 282 . . 340 MET HA . 18911 1 15 . 1 1 3 3 MET HB2 H 1 1.740 0.01 . 2 . 1000 . . 340 MET HB2 . 18911 1 16 . 1 1 3 3 MET HB3 H 1 1.931 0.01 . 2 . 1002 . . 340 MET HB3 . 18911 1 17 . 1 1 3 3 MET HG2 H 1 2.411 0.01 . 2 . 286 . . 340 MET HG2 . 18911 1 18 . 1 1 3 3 MET HG3 H 1 2.332 0.01 . 2 . 288 . . 340 MET HG3 . 18911 1 19 . 1 1 3 3 MET HE1 H 1 1.950 0.01 . 1 . 284 . . 340 MET HE1 . 18911 1 20 . 1 1 3 3 MET HE2 H 1 1.950 0.01 . 1 . 284 . . 340 MET HE2 . 18911 1 21 . 1 1 3 3 MET HE3 H 1 1.950 0.01 . 1 . 284 . . 340 MET HE3 . 18911 1 22 . 1 1 3 3 MET C C 13 175.666 0.05 . 1 . 269 . . 340 MET C . 18911 1 23 . 1 1 3 3 MET CA C 13 55.718 0.05 . 1 . 283 . . 340 MET CA . 18911 1 24 . 1 1 3 3 MET CB C 13 32.621 0.05 . 1 . 1001 . . 340 MET CB . 18911 1 25 . 1 1 3 3 MET CG C 13 32.301 0.05 . 1 . 287 . . 340 MET CG . 18911 1 26 . 1 1 3 3 MET CE C 13 17.118 0.05 . 1 . 285 . . 340 MET CE . 18911 1 27 . 1 1 3 3 MET N N 15 121.503 0.05 . 1 . 101 . . 340 MET N . 18911 1 28 . 1 1 4 4 GLU H H 1 8.359 0.01 . 1 . 105 . . 341 GLU H . 18911 1 29 . 1 1 4 4 GLU HA H 1 4.305 0.01 . 1 . 289 . . 341 GLU HA . 18911 1 30 . 1 1 4 4 GLU HB2 H 1 2.055 0.01 . 2 . 291 . . 341 GLU HB2 . 18911 1 31 . 1 1 4 4 GLU HB3 H 1 1.859 0.01 . 2 . 293 . . 341 GLU HB3 . 18911 1 32 . 1 1 4 4 GLU HG2 H 1 2.231 0.01 . 2 . 745 . . 341 GLU HG2 . 18911 1 33 . 1 1 4 4 GLU HG3 H 1 2.223 0.01 . 2 . 747 . . 341 GLU HG3 . 18911 1 34 . 1 1 4 4 GLU C C 13 176.050 0.05 . 1 . 875 . . 341 GLU C . 18911 1 35 . 1 1 4 4 GLU CA C 13 56.548 0.05 . 1 . 290 . . 341 GLU CA . 18911 1 36 . 1 1 4 4 GLU CB C 13 30.333 0.05 . 1 . 292 . . 341 GLU CB . 18911 1 37 . 1 1 4 4 GLU CG C 13 36.250 0.05 . 1 . 746 . . 341 GLU CG . 18911 1 38 . 1 1 4 4 GLU N N 15 120.124 0.05 . 1 . 106 . . 341 GLU N . 18911 1 39 . 1 1 5 5 ASP H H 1 8.421 0.01 . 1 . 165 . . 342 ASP H . 18911 1 40 . 1 1 5 5 ASP HA H 1 4.671 0.01 . 1 . 294 . . 342 ASP HA . 18911 1 41 . 1 1 5 5 ASP HB2 H 1 2.680 0.01 . 2 . 688 . . 342 ASP HB2 . 18911 1 42 . 1 1 5 5 ASP HB3 H 1 2.674 0.01 . 2 . 690 . . 342 ASP HB3 . 18911 1 43 . 1 1 5 5 ASP C C 13 175.081 0.05 . 1 . 270 . . 342 ASP C . 18911 1 44 . 1 1 5 5 ASP CA C 13 54.826 0.05 . 1 . 295 . . 342 ASP CA . 18911 1 45 . 1 1 5 5 ASP CB C 13 41.062 0.05 . 1 . 689 . . 342 ASP CB . 18911 1 46 . 1 1 5 5 ASP N N 15 119.635 0.05 . 1 . 166 . . 342 ASP N . 18911 1 47 . 1 1 6 6 THR H H 1 7.713 0.01 . 1 . 52 . . 343 THR H . 18911 1 48 . 1 1 6 6 THR HA H 1 5.215 0.01 . 1 . 304 . . 343 THR HA . 18911 1 49 . 1 1 6 6 THR HB H 1 4.187 0.01 . 1 . 515 . . 343 THR HB . 18911 1 50 . 1 1 6 6 THR HG21 H 1 1.581 0.01 . 1 . 348 . . 343 THR HG21 . 18911 1 51 . 1 1 6 6 THR HG22 H 1 1.581 0.01 . 1 . 348 . . 343 THR HG22 . 18911 1 52 . 1 1 6 6 THR HG23 H 1 1.581 0.01 . 1 . 348 . . 343 THR HG23 . 18911 1 53 . 1 1 6 6 THR C C 13 173.814 0.05 . 1 . 877 . . 343 THR C . 18911 1 54 . 1 1 6 6 THR CA C 13 60.861 0.05 . 1 . 305 . . 343 THR CA . 18911 1 55 . 1 1 6 6 THR CB C 13 71.662 0.05 . 1 . 516 . . 343 THR CB . 18911 1 56 . 1 1 6 6 THR CG2 C 13 22.128 0.05 . 1 . 349 . . 343 THR CG2 . 18911 1 57 . 1 1 6 6 THR N N 15 117.863 0.05 . 1 . 53 . . 343 THR N . 18911 1 58 . 1 1 7 7 TYR H H 1 8.630 0.01 . 1 . 216 . . 344 TYR H . 18911 1 59 . 1 1 7 7 TYR HA H 1 5.072 0.01 . 1 . 826 . . 344 TYR HA . 18911 1 60 . 1 1 7 7 TYR HB2 H 1 3.513 0.01 . 2 . 380 . . 344 TYR HB2 . 18911 1 61 . 1 1 7 7 TYR HB3 H 1 2.723 0.01 . 2 . 382 . . 344 TYR HB3 . 18911 1 62 . 1 1 7 7 TYR HD1 H 1 6.641 0.01 . 3 . 616 . . 344 TYR HD1 . 18911 1 63 . 1 1 7 7 TYR HD2 H 1 6.641 0.01 . 3 . 617 . . 344 TYR HD2 . 18911 1 64 . 1 1 7 7 TYR HE1 H 1 6.326 0.01 . 3 . 646 . . 344 TYR HE1 . 18911 1 65 . 1 1 7 7 TYR HE2 H 1 6.326 0.01 . 3 . 647 . . 344 TYR HE2 . 18911 1 66 . 1 1 7 7 TYR C C 13 172.643 0.05 . 1 . 878 . . 344 TYR C . 18911 1 67 . 1 1 7 7 TYR CA C 13 56.958 0.05 . 1 . 827 . . 344 TYR CA . 18911 1 68 . 1 1 7 7 TYR CB C 13 38.065 0.05 . 1 . 381 . . 344 TYR CB . 18911 1 69 . 1 1 7 7 TYR CD1 C 13 133.342 0.05 . 3 . 618 . . 344 TYR CD1 . 18911 1 70 . 1 1 7 7 TYR CD2 C 13 133.342 0.05 . 3 . 619 . . 344 TYR CD2 . 18911 1 71 . 1 1 7 7 TYR CE1 C 13 117.848 0.05 . 3 . 648 . . 344 TYR CE1 . 18911 1 72 . 1 1 7 7 TYR CE2 C 13 117.848 0.05 . 3 . 649 . . 344 TYR CE2 . 18911 1 73 . 1 1 7 7 TYR N N 15 120.991 0.05 . 1 . 217 . . 344 TYR N . 18911 1 74 . 1 1 8 8 ILE H H 1 9.217 0.01 . 1 . 98 . . 345 ILE H . 18911 1 75 . 1 1 8 8 ILE HA H 1 5.300 0.01 . 1 . 306 . . 345 ILE HA . 18911 1 76 . 1 1 8 8 ILE HB H 1 1.884 0.01 . 1 . 840 . . 345 ILE HB . 18911 1 77 . 1 1 8 8 ILE HG12 H 1 1.914 0.01 . 2 . 849 . . 345 ILE HG12 . 18911 1 78 . 1 1 8 8 ILE HG13 H 1 0.914 0.01 . 2 . 851 . . 345 ILE HG13 . 18911 1 79 . 1 1 8 8 ILE HG21 H 1 0.867 0.01 . 1 . 330 . . 345 ILE HG21 . 18911 1 80 . 1 1 8 8 ILE HG22 H 1 0.867 0.01 . 1 . 330 . . 345 ILE HG22 . 18911 1 81 . 1 1 8 8 ILE HG23 H 1 0.867 0.01 . 1 . 330 . . 345 ILE HG23 . 18911 1 82 . 1 1 8 8 ILE HD11 H 1 0.626 0.01 . 1 . 842 . . 345 ILE HD11 . 18911 1 83 . 1 1 8 8 ILE HD12 H 1 0.626 0.01 . 1 . 842 . . 345 ILE HD12 . 18911 1 84 . 1 1 8 8 ILE HD13 H 1 0.626 0.01 . 1 . 842 . . 345 ILE HD13 . 18911 1 85 . 1 1 8 8 ILE C C 13 174.346 0.05 . 1 . 879 . . 345 ILE C . 18911 1 86 . 1 1 8 8 ILE CA C 13 60.280 0.05 . 1 . 307 . . 345 ILE CA . 18911 1 87 . 1 1 8 8 ILE CB C 13 40.091 0.05 . 1 . 841 . . 345 ILE CB . 18911 1 88 . 1 1 8 8 ILE CG1 C 13 29.892 0.05 . 1 . 850 . . 345 ILE CG1 . 18911 1 89 . 1 1 8 8 ILE CG2 C 13 17.997 0.05 . 1 . 331 . . 345 ILE CG2 . 18911 1 90 . 1 1 8 8 ILE CD1 C 13 13.456 0.05 . 1 . 843 . . 345 ILE CD1 . 18911 1 91 . 1 1 8 8 ILE N N 15 120.467 0.05 . 1 . 99 . . 345 ILE N . 18911 1 92 . 1 1 9 9 GLU H H 1 9.754 0.01 . 1 . 226 . . 346 GLU H . 18911 1 93 . 1 1 9 9 GLU HA H 1 5.768 0.01 . 1 . 468 . . 346 GLU HA . 18911 1 94 . 1 1 9 9 GLU HB2 H 1 2.560 0.01 . 2 . 436 . . 346 GLU HB2 . 18911 1 95 . 1 1 9 9 GLU HB3 H 1 2.439 0.01 . 2 . 438 . . 346 GLU HB3 . 18911 1 96 . 1 1 9 9 GLU HG2 H 1 2.663 0.01 . 2 . 386 . . 346 GLU HG2 . 18911 1 97 . 1 1 9 9 GLU HG3 H 1 2.545 0.01 . 2 . 388 . . 346 GLU HG3 . 18911 1 98 . 1 1 9 9 GLU C C 13 174.781 0.05 . 1 . 880 . . 346 GLU C . 18911 1 99 . 1 1 9 9 GLU CA C 13 54.798 0.05 . 1 . 469 . . 346 GLU CA . 18911 1 100 . 1 1 9 9 GLU CB C 13 34.979 0.05 . 1 . 437 . . 346 GLU CB . 18911 1 101 . 1 1 9 9 GLU CG C 13 37.611 0.05 . 1 . 387 . . 346 GLU CG . 18911 1 102 . 1 1 9 9 GLU N N 15 128.442 0.05 . 1 . 227 . . 346 GLU N . 18911 1 103 . 1 1 10 10 VAL H H 1 9.798 0.01 . 1 . 133 . . 347 VAL H . 18911 1 104 . 1 1 10 10 VAL HA H 1 4.527 0.01 . 1 . 1054 . . 347 VAL HA . 18911 1 105 . 1 1 10 10 VAL HB H 1 2.145 0.01 . 1 . 1048 . . 347 VAL HB . 18911 1 106 . 1 1 10 10 VAL HG11 H 1 0.605 0.01 . 2 . 1050 . . 347 VAL HG11 . 18911 1 107 . 1 1 10 10 VAL HG12 H 1 0.605 0.01 . 2 . 1050 . . 347 VAL HG12 . 18911 1 108 . 1 1 10 10 VAL HG13 H 1 0.605 0.01 . 2 . 1050 . . 347 VAL HG13 . 18911 1 109 . 1 1 10 10 VAL HG21 H 1 0.689 0.01 . 2 . 1052 . . 347 VAL HG21 . 18911 1 110 . 1 1 10 10 VAL HG22 H 1 0.689 0.01 . 2 . 1052 . . 347 VAL HG22 . 18911 1 111 . 1 1 10 10 VAL HG23 H 1 0.689 0.01 . 2 . 1052 . . 347 VAL HG23 . 18911 1 112 . 1 1 10 10 VAL C C 13 171.816 0.05 . 1 . 881 . . 347 VAL C . 18911 1 113 . 1 1 10 10 VAL CA C 13 61.772 0.05 . 1 . 1055 . . 347 VAL CA . 18911 1 114 . 1 1 10 10 VAL CB C 13 33.754 0.05 . 1 . 1049 . . 347 VAL CB . 18911 1 115 . 1 1 10 10 VAL CG1 C 13 21.046 0.05 . 2 . 1051 . . 347 VAL CG1 . 18911 1 116 . 1 1 10 10 VAL CG2 C 13 20.560 0.05 . 2 . 1053 . . 347 VAL CG2 . 18911 1 117 . 1 1 10 10 VAL N N 15 127.104 0.05 . 1 . 134 . . 347 VAL N . 18911 1 118 . 1 1 11 11 ASP H H 1 8.625 0.01 . 1 . 181 . . 348 ASP H . 18911 1 119 . 1 1 11 11 ASP HA H 1 4.275 0.01 . 1 . 540 . . 348 ASP HA . 18911 1 120 . 1 1 11 11 ASP HB2 H 1 3.116 0.01 . 2 . 401 . . 348 ASP HB2 . 18911 1 121 . 1 1 11 11 ASP HB3 H 1 2.846 0.01 . 2 . 403 . . 348 ASP HB3 . 18911 1 122 . 1 1 11 11 ASP C C 13 177.005 0.05 . 1 . 882 . . 348 ASP C . 18911 1 123 . 1 1 11 11 ASP CA C 13 50.887 0.05 . 1 . 541 . . 348 ASP CA . 18911 1 124 . 1 1 11 11 ASP CB C 13 44.022 0.05 . 1 . 402 . . 348 ASP CB . 18911 1 125 . 1 1 11 11 ASP N N 15 125.580 0.05 . 1 . 182 . . 348 ASP N . 18911 1 126 . 1 1 12 12 LEU H H 1 9.544 0.01 . 1 . 245 . . 349 LEU H . 18911 1 127 . 1 1 12 12 LEU HA H 1 3.684 0.01 . 1 . 444 . . 349 LEU HA . 18911 1 128 . 1 1 12 12 LEU HB2 H 1 0.938 0.01 . 2 . 962 . . 349 LEU HB2 . 18911 1 129 . 1 1 12 12 LEU HB3 H 1 1.798 0.01 . 2 . 964 . . 349 LEU HB3 . 18911 1 130 . 1 1 12 12 LEU HG H 1 1.448 0.01 . 1 . 965 . . 349 LEU HG . 18911 1 131 . 1 1 12 12 LEU HD11 H 1 0.392 0.01 . 2 . 332 . . 349 LEU HD11 . 18911 1 132 . 1 1 12 12 LEU HD12 H 1 0.392 0.01 . 2 . 332 . . 349 LEU HD12 . 18911 1 133 . 1 1 12 12 LEU HD13 H 1 0.392 0.01 . 2 . 332 . . 349 LEU HD13 . 18911 1 134 . 1 1 12 12 LEU HD21 H 1 0.547 0.01 . 2 . 338 . . 349 LEU HD21 . 18911 1 135 . 1 1 12 12 LEU HD22 H 1 0.547 0.01 . 2 . 338 . . 349 LEU HD22 . 18911 1 136 . 1 1 12 12 LEU HD23 H 1 0.547 0.01 . 2 . 338 . . 349 LEU HD23 . 18911 1 137 . 1 1 12 12 LEU C C 13 180.486 0.05 . 1 . 883 . . 349 LEU C . 18911 1 138 . 1 1 12 12 LEU CA C 13 57.130 0.05 . 1 . 445 . . 349 LEU CA . 18911 1 139 . 1 1 12 12 LEU CB C 13 40.982 0.05 . 1 . 963 . . 349 LEU CB . 18911 1 140 . 1 1 12 12 LEU CG C 13 26.351 0.05 . 1 . 966 . . 349 LEU CG . 18911 1 141 . 1 1 12 12 LEU CD1 C 13 21.402 0.05 . 2 . 333 . . 349 LEU CD1 . 18911 1 142 . 1 1 12 12 LEU CD2 C 13 25.535 0.05 . 2 . 339 . . 349 LEU CD2 . 18911 1 143 . 1 1 12 12 LEU N N 15 124.774 0.05 . 1 . 246 . . 349 LEU N . 18911 1 144 . 1 1 13 13 GLU H H 1 9.096 0.01 . 1 . 233 . . 350 GLU H . 18911 1 145 . 1 1 13 13 GLU HA H 1 3.983 0.01 . 1 . 442 . . 350 GLU HA . 18911 1 146 . 1 1 13 13 GLU HB2 H 1 2.198 0.01 . 2 . 498 . . 350 GLU HB2 . 18911 1 147 . 1 1 13 13 GLU HB3 H 1 2.065 0.01 . 2 . 500 . . 350 GLU HB3 . 18911 1 148 . 1 1 13 13 GLU HG2 H 1 2.345 0.01 . 2 . 748 . . 350 GLU HG2 . 18911 1 149 . 1 1 13 13 GLU HG3 H 1 2.259 0.01 . 2 . 750 . . 350 GLU HG3 . 18911 1 150 . 1 1 13 13 GLU C C 13 178.698 0.05 . 1 . 650 . . 350 GLU C . 18911 1 151 . 1 1 13 13 GLU CA C 13 59.824 0.05 . 1 . 443 . . 350 GLU CA . 18911 1 152 . 1 1 13 13 GLU CB C 13 29.233 0.05 . 1 . 499 . . 350 GLU CB . 18911 1 153 . 1 1 13 13 GLU CG C 13 36.205 0.05 . 1 . 749 . . 350 GLU CG . 18911 1 154 . 1 1 13 13 GLU N N 15 122.814 0.05 . 1 . 234 . . 350 GLU N . 18911 1 155 . 1 1 14 14 ASN H H 1 7.706 0.01 . 1 . 36 . . 351 ASN H . 18911 1 156 . 1 1 14 14 ASN HA H 1 4.812 0.01 . 1 . 651 . . 351 ASN HA . 18911 1 157 . 1 1 14 14 ASN HB2 H 1 2.857 0.01 . 2 . 392 . . 351 ASN HB2 . 18911 1 158 . 1 1 14 14 ASN HB3 H 1 2.266 0.01 . 2 . 394 . . 351 ASN HB3 . 18911 1 159 . 1 1 14 14 ASN HD21 H 1 7.067 0.01 . 1 . 264 . . 351 ASN HD21 . 18911 1 160 . 1 1 14 14 ASN HD22 H 1 8.994 0.01 . 1 . 262 . . 351 ASN HD22 . 18911 1 161 . 1 1 14 14 ASN C C 13 172.970 0.05 . 1 . 884 . . 351 ASN C . 18911 1 162 . 1 1 14 14 ASN CA C 13 53.369 0.05 . 1 . 652 . . 351 ASN CA . 18911 1 163 . 1 1 14 14 ASN CB C 13 39.053 0.05 . 1 . 393 . . 351 ASN CB . 18911 1 164 . 1 1 14 14 ASN N N 15 113.344 0.05 . 1 . 37 . . 351 ASN N . 18911 1 165 . 1 1 14 14 ASN ND2 N 15 118.393 0.05 . 1 . 263 . . 351 ASN ND2 . 18911 1 166 . 1 1 15 15 GLN H H 1 8.039 0.01 . 1 . 222 . . 352 GLN H . 18911 1 167 . 1 1 15 15 GLN HA H 1 3.371 0.01 . 1 . 470 . . 352 GLN HA . 18911 1 168 . 1 1 15 15 GLN HB2 H 1 2.529 0.01 . 2 . 682 . . 352 GLN HB2 . 18911 1 169 . 1 1 15 15 GLN HB3 H 1 2.235 0.01 . 2 . 684 . . 352 GLN HB3 . 18911 1 170 . 1 1 15 15 GLN HG2 H 1 2.090 0.01 . 2 . 687 . . 352 GLN HG2 . 18911 1 171 . 1 1 15 15 GLN HG3 H 1 2.909 0.01 . 2 . 685 . . 352 GLN HG3 . 18911 1 172 . 1 1 15 15 GLN HE21 H 1 6.746 0.01 . 1 . 230 . . 352 GLN HE21 . 18911 1 173 . 1 1 15 15 GLN HE22 H 1 7.368 0.01 . 1 . 117 . . 352 GLN HE22 . 18911 1 174 . 1 1 15 15 GLN C C 13 174.065 0.05 . 1 . 885 . . 352 GLN C . 18911 1 175 . 1 1 15 15 GLN CA C 13 55.902 0.05 . 1 . 471 . . 352 GLN CA . 18911 1 176 . 1 1 15 15 GLN CB C 13 27.206 0.05 . 1 . 683 . . 352 GLN CB . 18911 1 177 . 1 1 15 15 GLN CG C 13 34.183 0.05 . 1 . 686 . . 352 GLN CG . 18911 1 178 . 1 1 15 15 GLN N N 15 119.490 0.05 . 1 . 223 . . 352 GLN N . 18911 1 179 . 1 1 15 15 GLN NE2 N 15 112.273 0.05 . 1 . 118 . . 352 GLN NE2 . 18911 1 180 . 1 1 16 16 HIS H H 1 8.063 0.01 . 1 . 88 . . 353 HIS H . 18911 1 181 . 1 1 16 16 HIS HA H 1 4.969 0.01 . 1 . 820 . . 353 HIS HA . 18911 1 182 . 1 1 16 16 HIS HB2 H 1 2.488 0.01 . 2 . 484 . . 353 HIS HB2 . 18911 1 183 . 1 1 16 16 HIS HB3 H 1 2.671 0.01 . 2 . 486 . . 353 HIS HB3 . 18911 1 184 . 1 1 16 16 HIS HD2 H 1 4.411 0.01 . 1 . 487 . . 353 HIS HD2 . 18911 1 185 . 1 1 16 16 HIS HE1 H 1 8.377 0.01 . 1 . 582 . . 353 HIS HE1 . 18911 1 186 . 1 1 16 16 HIS C C 13 180.417 0.05 . 1 . 886 . . 353 HIS C . 18911 1 187 . 1 1 16 16 HIS CA C 13 53.889 0.05 . 1 . 821 . . 353 HIS CA . 18911 1 188 . 1 1 16 16 HIS CB C 13 33.050 0.05 . 1 . 485 . . 353 HIS CB . 18911 1 189 . 1 1 16 16 HIS CD2 C 13 120.038 0.05 . 1 . 488 . . 353 HIS CD2 . 18911 1 190 . 1 1 16 16 HIS CE1 C 13 136.001 0.05 . 1 . 583 . . 353 HIS CE1 . 18911 1 191 . 1 1 16 16 HIS N N 15 116.890 0.05 . 1 . 89 . . 353 HIS N . 18911 1 192 . 1 1 16 16 HIS ND1 N 15 178.661 0.05 . 1 . 1423 . . 353 HIS ND1 . 18911 1 193 . 1 1 16 16 HIS NE2 N 15 176.961 0.05 . 1 . 1422 . . 353 HIS NE2 . 18911 1 194 . 1 1 17 17 MET H H 1 8.301 0.01 . 1 . 183 . . 354 MET H . 18911 1 195 . 1 1 17 17 MET HA H 1 5.629 0.01 . 1 . 260 . . 354 MET HA . 18911 1 196 . 1 1 17 17 MET HB2 H 1 1.644 0.01 . 2 . 561 . . 354 MET HB2 . 18911 1 197 . 1 1 17 17 MET HB3 H 1 1.477 0.01 . 2 . 563 . . 354 MET HB3 . 18911 1 198 . 1 1 17 17 MET HG2 H 1 2.257 0.01 . 2 . 564 . . 354 MET HG2 . 18911 1 199 . 1 1 17 17 MET HG3 H 1 1.776 0.01 . 2 . 566 . . 354 MET HG3 . 18911 1 200 . 1 1 17 17 MET HE1 H 1 1.476 0.01 . 1 . 356 . . 354 MET HE1 . 18911 1 201 . 1 1 17 17 MET HE2 H 1 1.476 0.01 . 1 . 356 . . 354 MET HE2 . 18911 1 202 . 1 1 17 17 MET HE3 H 1 1.476 0.01 . 1 . 356 . . 354 MET HE3 . 18911 1 203 . 1 1 17 17 MET C C 13 172.649 0.05 . 1 . 887 . . 354 MET C . 18911 1 204 . 1 1 17 17 MET CA C 13 53.580 0.05 . 1 . 261 . . 354 MET CA . 18911 1 205 . 1 1 17 17 MET CB C 13 39.291 0.05 . 1 . 562 . . 354 MET CB . 18911 1 206 . 1 1 17 17 MET CG C 13 31.363 0.05 . 1 . 565 . . 354 MET CG . 18911 1 207 . 1 1 17 17 MET CE C 13 16.700 0.05 . 1 . 357 . . 354 MET CE . 18911 1 208 . 1 1 17 17 MET N N 15 125.333 0.05 . 1 . 184 . . 354 MET N . 18911 1 209 . 1 1 18 18 TRP H H 1 9.641 0.01 . 1 . 243 . . 355 TRP H . 18911 1 210 . 1 1 18 18 TRP HA H 1 4.963 0.01 . 1 . 1418 . . 355 TRP HA . 18911 1 211 . 1 1 18 18 TRP HB2 H 1 3.277 0.01 . 2 . 479 . . 355 TRP HB2 . 18911 1 212 . 1 1 18 18 TRP HB3 H 1 2.664 0.01 . 2 . 481 . . 355 TRP HB3 . 18911 1 213 . 1 1 18 18 TRP HD1 H 1 6.967 0.01 . 1 . 482 . . 355 TRP HD1 . 18911 1 214 . 1 1 18 18 TRP HE1 H 1 10.293 0.01 . 1 . 171 . . 355 TRP HE1 . 18911 1 215 . 1 1 18 18 TRP HE3 H 1 7.903 0.01 . 1 . 1403 . . 355 TRP HE3 . 18911 1 216 . 1 1 18 18 TRP HZ2 H 1 7.464 0.01 . 1 . 1346 . . 355 TRP HZ2 . 18911 1 217 . 1 1 18 18 TRP HZ3 H 1 7.242 0.01 . 1 . 1405 . . 355 TRP HZ3 . 18911 1 218 . 1 1 18 18 TRP HH2 H 1 7.361 0.01 . 1 . 1353 . . 355 TRP HH2 . 18911 1 219 . 1 1 18 18 TRP C C 13 174.385 0.05 . 1 . 888 . . 355 TRP C . 18911 1 220 . 1 1 18 18 TRP CA C 13 57.333 0.05 . 1 . 1419 . . 355 TRP CA . 18911 1 221 . 1 1 18 18 TRP CB C 13 35.251 0.05 . 1 . 480 . . 355 TRP CB . 18911 1 222 . 1 1 18 18 TRP CD1 C 13 127.560 0.05 . 1 . 483 . . 355 TRP CD1 . 18911 1 223 . 1 1 18 18 TRP CE3 C 13 122.201 0.05 . 1 . 1404 . . 355 TRP CE3 . 18911 1 224 . 1 1 18 18 TRP CZ2 C 13 115.300 0.05 . 1 . 1347 . . 355 TRP CZ2 . 18911 1 225 . 1 1 18 18 TRP CZ3 C 13 122.226 0.05 . 1 . 1406 . . 355 TRP CZ3 . 18911 1 226 . 1 1 18 18 TRP CH2 C 13 124.445 0.05 . 1 . 1354 . . 355 TRP CH2 . 18911 1 227 . 1 1 18 18 TRP N N 15 124.331 0.05 . 1 . 244 . . 355 TRP N . 18911 1 228 . 1 1 18 18 TRP NE1 N 15 129.931 0.05 . 1 . 172 . . 355 TRP NE1 . 18911 1 229 . 1 1 19 19 TYR H H 1 9.127 0.01 . 1 . 58 . . 356 TYR H . 18911 1 230 . 1 1 19 19 TYR HA H 1 5.367 0.01 . 1 . 300 . . 356 TYR HA . 18911 1 231 . 1 1 19 19 TYR HB2 H 1 2.560 0.01 . 2 . 832 . . 356 TYR HB2 . 18911 1 232 . 1 1 19 19 TYR HB3 H 1 2.708 0.01 . 2 . 830 . . 356 TYR HB3 . 18911 1 233 . 1 1 19 19 TYR HD1 H 1 6.861 0.01 . 3 . 624 . . 356 TYR HD1 . 18911 1 234 . 1 1 19 19 TYR HD2 H 1 6.861 0.01 . 3 . 625 . . 356 TYR HD2 . 18911 1 235 . 1 1 19 19 TYR HE1 H 1 6.503 0.01 . 3 . 606 . . 356 TYR HE1 . 18911 1 236 . 1 1 19 19 TYR HE2 H 1 6.503 0.01 . 3 . 607 . . 356 TYR HE2 . 18911 1 237 . 1 1 19 19 TYR C C 13 173.252 0.05 . 1 . 889 . . 356 TYR C . 18911 1 238 . 1 1 19 19 TYR CA C 13 55.108 0.05 . 1 . 301 . . 356 TYR CA . 18911 1 239 . 1 1 19 19 TYR CB C 13 40.162 0.05 . 1 . 831 . . 356 TYR CB . 18911 1 240 . 1 1 19 19 TYR CD1 C 13 132.651 0.05 . 3 . 626 . . 356 TYR CD1 . 18911 1 241 . 1 1 19 19 TYR CD2 C 13 132.651 0.05 . 3 . 627 . . 356 TYR CD2 . 18911 1 242 . 1 1 19 19 TYR CE1 C 13 117.792 0.05 . 3 . 608 . . 356 TYR CE1 . 18911 1 243 . 1 1 19 19 TYR CE2 C 13 117.792 0.05 . 3 . 609 . . 356 TYR CE2 . 18911 1 244 . 1 1 19 19 TYR N N 15 121.212 0.05 . 1 . 59 . . 356 TYR N . 18911 1 245 . 1 1 20 20 TYR H H 1 8.961 0.01 . 1 . 32 . . 357 TYR H . 18911 1 246 . 1 1 20 20 TYR HA H 1 4.449 0.01 . 1 . 836 . . 357 TYR HA . 18911 1 247 . 1 1 20 20 TYR HB2 H 1 1.859 0.01 . 2 . 833 . . 357 TYR HB2 . 18911 1 248 . 1 1 20 20 TYR HB3 H 1 2.005 0.01 . 2 . 835 . . 357 TYR HB3 . 18911 1 249 . 1 1 20 20 TYR HD1 H 1 6.204 0.01 . 3 . 610 . . 357 TYR HD1 . 18911 1 250 . 1 1 20 20 TYR HD2 H 1 6.204 0.01 . 3 . 611 . . 357 TYR HD2 . 18911 1 251 . 1 1 20 20 TYR HE1 H 1 6.376 0.01 . 3 . 642 . . 357 TYR HE1 . 18911 1 252 . 1 1 20 20 TYR HE2 H 1 6.376 0.01 . 3 . 643 . . 357 TYR HE2 . 18911 1 253 . 1 1 20 20 TYR C C 13 172.895 0.05 . 1 . 890 . . 357 TYR C . 18911 1 254 . 1 1 20 20 TYR CA C 13 57.135 0.05 . 1 . 837 . . 357 TYR CA . 18911 1 255 . 1 1 20 20 TYR CB C 13 40.253 0.05 . 1 . 834 . . 357 TYR CB . 18911 1 256 . 1 1 20 20 TYR CD1 C 13 132.508 0.05 . 3 . 612 . . 357 TYR CD1 . 18911 1 257 . 1 1 20 20 TYR CD2 C 13 132.508 0.05 . 3 . 613 . . 357 TYR CD2 . 18911 1 258 . 1 1 20 20 TYR CE1 C 13 117.683 0.05 . 3 . 644 . . 357 TYR CE1 . 18911 1 259 . 1 1 20 20 TYR CE2 C 13 117.683 0.05 . 3 . 645 . . 357 TYR CE2 . 18911 1 260 . 1 1 20 20 TYR N N 15 129.426 0.05 . 1 . 33 . . 357 TYR N . 18911 1 261 . 1 1 21 21 LYS H H 1 8.457 0.01 . 1 . 175 . . 358 LYS H . 18911 1 262 . 1 1 21 21 LYS HA H 1 4.535 0.01 . 1 . 1157 . . 358 LYS HA . 18911 1 263 . 1 1 21 21 LYS HB2 H 1 1.521 0.01 . 2 . 1119 . . 358 LYS HB2 . 18911 1 264 . 1 1 21 21 LYS HB3 H 1 1.106 0.01 . 2 . 1121 . . 358 LYS HB3 . 18911 1 265 . 1 1 21 21 LYS HG2 H 1 1.215 0.01 . 2 . 1154 . . 358 LYS HG2 . 18911 1 266 . 1 1 21 21 LYS HG3 H 1 1.204 0.01 . 2 . 1156 . . 358 LYS HG3 . 18911 1 267 . 1 1 21 21 LYS HD2 H 1 1.753 0.01 . 2 . 1159 . . 358 LYS HD2 . 18911 1 268 . 1 1 21 21 LYS HD3 H 1 1.603 0.01 . 2 . 1161 . . 358 LYS HD3 . 18911 1 269 . 1 1 21 21 LYS HE2 H 1 3.023 0.01 . 2 . 1162 . . 358 LYS HE2 . 18911 1 270 . 1 1 21 21 LYS HE3 H 1 2.999 0.01 . 2 . 1164 . . 358 LYS HE3 . 18911 1 271 . 1 1 21 21 LYS C C 13 176.385 0.05 . 1 . 891 . . 358 LYS C . 18911 1 272 . 1 1 21 21 LYS CA C 13 54.358 0.05 . 1 . 1158 . . 358 LYS CA . 18911 1 273 . 1 1 21 21 LYS CB C 13 34.980 0.05 . 1 . 1120 . . 358 LYS CB . 18911 1 274 . 1 1 21 21 LYS CG C 13 25.053 0.05 . 1 . 1155 . . 358 LYS CG . 18911 1 275 . 1 1 21 21 LYS CD C 13 29.173 0.05 . 1 . 1160 . . 358 LYS CD . 18911 1 276 . 1 1 21 21 LYS CE C 13 42.389 0.05 . 1 . 1163 . . 358 LYS CE . 18911 1 277 . 1 1 21 21 LYS N N 15 118.749 0.05 . 1 . 176 . . 358 LYS N . 18911 1 278 . 1 1 22 22 ASP H H 1 8.653 0.01 . 1 . 239 . . 359 ASP H . 18911 1 279 . 1 1 22 22 ASP HA H 1 4.171 0.01 . 1 . 460 . . 359 ASP HA . 18911 1 280 . 1 1 22 22 ASP HB2 H 1 2.673 0.01 . 2 . 691 . . 359 ASP HB2 . 18911 1 281 . 1 1 22 22 ASP HB3 H 1 2.890 0.01 . 2 . 693 . . 359 ASP HB3 . 18911 1 282 . 1 1 22 22 ASP C C 13 176.294 0.05 . 1 . 252 . . 359 ASP C . 18911 1 283 . 1 1 22 22 ASP CA C 13 55.681 0.05 . 1 . 461 . . 359 ASP CA . 18911 1 284 . 1 1 22 22 ASP CB C 13 39.493 0.05 . 1 . 692 . . 359 ASP CB . 18911 1 285 . 1 1 22 22 ASP N N 15 127.406 0.05 . 1 . 240 . . 359 ASP N . 18911 1 286 . 1 1 23 23 GLY H H 1 8.835 0.01 . 1 . 109 . . 360 GLY H . 18911 1 287 . 1 1 23 23 GLY HA2 H 1 4.204 0.01 . 2 . 814 . . 360 GLY HA2 . 18911 1 288 . 1 1 23 23 GLY HA3 H 1 3.759 0.01 . 2 . 816 . . 360 GLY HA3 . 18911 1 289 . 1 1 23 23 GLY C C 13 173.582 0.05 . 1 . 271 . . 360 GLY C . 18911 1 290 . 1 1 23 23 GLY CA C 13 45.730 0.05 . 1 . 815 . . 360 GLY CA . 18911 1 291 . 1 1 23 23 GLY N N 15 102.557 0.05 . 1 . 110 . . 360 GLY N . 18911 1 292 . 1 1 24 24 LYS H H 1 7.599 0.01 . 1 . 218 . . 361 LYS H . 18911 1 293 . 1 1 24 24 LYS HA H 1 4.755 0.01 . 1 . 1168 . . 361 LYS HA . 18911 1 294 . 1 1 24 24 LYS HB2 H 1 1.765 0.01 . 2 . 433 . . 361 LYS HB2 . 18911 1 295 . 1 1 24 24 LYS HB3 H 1 1.689 0.01 . 2 . 435 . . 361 LYS HB3 . 18911 1 296 . 1 1 24 24 LYS HG2 H 1 1.397 0.01 . 2 . 1170 . . 361 LYS HG2 . 18911 1 297 . 1 1 24 24 LYS HG3 H 1 1.388 0.01 . 2 . 1172 . . 361 LYS HG3 . 18911 1 298 . 1 1 24 24 LYS HD2 H 1 1.702 0.01 . 2 . 1165 . . 361 LYS HD2 . 18911 1 299 . 1 1 24 24 LYS HD3 H 1 1.658 0.01 . 2 . 1167 . . 361 LYS HD3 . 18911 1 300 . 1 1 24 24 LYS HE2 H 1 3.022 0.01 . 2 . 1173 . . 361 LYS HE2 . 18911 1 301 . 1 1 24 24 LYS HE3 H 1 3.013 0.01 . 2 . 1175 . . 361 LYS HE3 . 18911 1 302 . 1 1 24 24 LYS C C 13 175.426 0.05 . 1 . 266 . . 361 LYS C . 18911 1 303 . 1 1 24 24 LYS CA C 13 54.009 0.05 . 1 . 1169 . . 361 LYS CA . 18911 1 304 . 1 1 24 24 LYS CB C 13 35.339 0.05 . 1 . 434 . . 361 LYS CB . 18911 1 305 . 1 1 24 24 LYS CG C 13 24.501 0.05 . 1 . 1171 . . 361 LYS CG . 18911 1 306 . 1 1 24 24 LYS CD C 13 28.989 0.05 . 1 . 1166 . . 361 LYS CD . 18911 1 307 . 1 1 24 24 LYS CE C 13 42.198 0.05 . 1 . 1174 . . 361 LYS CE . 18911 1 308 . 1 1 24 24 LYS N N 15 120.009 0.05 . 1 . 219 . . 361 LYS N . 18911 1 309 . 1 1 25 25 VAL H H 1 8.689 0.01 . 1 . 228 . . 362 VAL H . 18911 1 310 . 1 1 25 25 VAL HA H 1 3.253 0.01 . 1 . 1056 . . 362 VAL HA . 18911 1 311 . 1 1 25 25 VAL HB H 1 1.915 0.01 . 1 . 1060 . . 362 VAL HB . 18911 1 312 . 1 1 25 25 VAL HG11 H 1 0.678 0.01 . 2 . 366 . . 362 VAL HG11 . 18911 1 313 . 1 1 25 25 VAL HG12 H 1 0.678 0.01 . 2 . 366 . . 362 VAL HG12 . 18911 1 314 . 1 1 25 25 VAL HG13 H 1 0.678 0.01 . 2 . 366 . . 362 VAL HG13 . 18911 1 315 . 1 1 25 25 VAL HG21 H 1 0.806 0.01 . 2 . 1058 . . 362 VAL HG21 . 18911 1 316 . 1 1 25 25 VAL HG22 H 1 0.806 0.01 . 2 . 1058 . . 362 VAL HG22 . 18911 1 317 . 1 1 25 25 VAL HG23 H 1 0.806 0.01 . 2 . 1058 . . 362 VAL HG23 . 18911 1 318 . 1 1 25 25 VAL C C 13 175.754 0.05 . 1 . 259 . . 362 VAL C . 18911 1 319 . 1 1 25 25 VAL CA C 13 64.622 0.05 . 1 . 1057 . . 362 VAL CA . 18911 1 320 . 1 1 25 25 VAL CB C 13 31.503 0.05 . 1 . 1061 . . 362 VAL CB . 18911 1 321 . 1 1 25 25 VAL CG1 C 13 22.983 0.05 . 2 . 367 . . 362 VAL CG1 . 18911 1 322 . 1 1 25 25 VAL CG2 C 13 21.856 0.05 . 2 . 1059 . . 362 VAL CG2 . 18911 1 323 . 1 1 25 25 VAL N N 15 122.795 0.05 . 1 . 229 . . 362 VAL N . 18911 1 324 . 1 1 26 26 ALA H H 1 9.288 0.01 . 1 . 169 . . 363 ALA H . 18911 1 325 . 1 1 26 26 ALA HA H 1 4.450 0.01 . 1 . 567 . . 363 ALA HA . 18911 1 326 . 1 1 26 26 ALA HB1 H 1 1.258 0.01 . 1 . 342 . . 363 ALA HB1 . 18911 1 327 . 1 1 26 26 ALA HB2 H 1 1.258 0.01 . 1 . 342 . . 363 ALA HB2 . 18911 1 328 . 1 1 26 26 ALA HB3 H 1 1.258 0.01 . 1 . 342 . . 363 ALA HB3 . 18911 1 329 . 1 1 26 26 ALA C C 13 177.236 0.05 . 1 . 247 . . 363 ALA C . 18911 1 330 . 1 1 26 26 ALA CA C 13 52.402 0.05 . 1 . 568 . . 363 ALA CA . 18911 1 331 . 1 1 26 26 ALA CB C 13 20.688 0.05 . 1 . 343 . . 363 ALA CB . 18911 1 332 . 1 1 26 26 ALA N N 15 133.832 0.05 . 1 . 170 . . 363 ALA N . 18911 1 333 . 1 1 27 27 LEU H H 1 7.639 0.01 . 1 . 1 . . 364 LEU H . 18911 1 334 . 1 1 27 27 LEU HA H 1 4.489 0.01 . 1 . 969 . . 364 LEU HA . 18911 1 335 . 1 1 27 27 LEU HB2 H 1 1.772 0.01 . 2 . 424 . . 364 LEU HB2 . 18911 1 336 . 1 1 27 27 LEU HB3 H 1 1.396 0.01 . 2 . 426 . . 364 LEU HB3 . 18911 1 337 . 1 1 27 27 LEU HG H 1 1.529 0.01 . 1 . 967 . . 364 LEU HG . 18911 1 338 . 1 1 27 27 LEU HD11 H 1 0.646 0.01 . 2 . 501 . . 364 LEU HD11 . 18911 1 339 . 1 1 27 27 LEU HD12 H 1 0.646 0.01 . 2 . 501 . . 364 LEU HD12 . 18911 1 340 . 1 1 27 27 LEU HD13 H 1 0.646 0.01 . 2 . 501 . . 364 LEU HD13 . 18911 1 341 . 1 1 27 27 LEU HD21 H 1 0.810 0.01 . 2 . 503 . . 364 LEU HD21 . 18911 1 342 . 1 1 27 27 LEU HD22 H 1 0.810 0.01 . 2 . 503 . . 364 LEU HD22 . 18911 1 343 . 1 1 27 27 LEU HD23 H 1 0.810 0.01 . 2 . 503 . . 364 LEU HD23 . 18911 1 344 . 1 1 27 27 LEU C C 13 173.676 0.05 . 1 . 892 . . 364 LEU C . 18911 1 345 . 1 1 27 27 LEU CA C 13 54.918 0.05 . 1 . 970 . . 364 LEU CA . 18911 1 346 . 1 1 27 27 LEU CB C 13 46.439 0.05 . 1 . 425 . . 364 LEU CB . 18911 1 347 . 1 1 27 27 LEU CG C 13 26.893 0.05 . 1 . 968 . . 364 LEU CG . 18911 1 348 . 1 1 27 27 LEU CD1 C 13 25.317 0.05 . 2 . 502 . . 364 LEU CD1 . 18911 1 349 . 1 1 27 27 LEU CD2 C 13 25.523 0.05 . 2 . 504 . . 364 LEU CD2 . 18911 1 350 . 1 1 27 27 LEU N N 15 117.618 0.05 . 1 . 2 . . 364 LEU N . 18911 1 351 . 1 1 28 28 GLU H H 1 8.430 0.01 . 1 . 107 . . 365 GLU H . 18911 1 352 . 1 1 28 28 GLU HA H 1 4.983 0.01 . 1 . 754 . . 365 GLU HA . 18911 1 353 . 1 1 28 28 GLU HB2 H 1 1.492 0.01 . 2 . 751 . . 365 GLU HB2 . 18911 1 354 . 1 1 28 28 GLU HB3 H 1 1.921 0.01 . 2 . 753 . . 365 GLU HB3 . 18911 1 355 . 1 1 28 28 GLU HG2 H 1 1.913 0.01 . 2 . 756 . . 365 GLU HG2 . 18911 1 356 . 1 1 28 28 GLU HG3 H 1 2.016 0.01 . 2 . 758 . . 365 GLU HG3 . 18911 1 357 . 1 1 28 28 GLU C C 13 173.188 0.05 . 1 . 893 . . 365 GLU C . 18911 1 358 . 1 1 28 28 GLU CA C 13 54.915 0.05 . 1 . 755 . . 365 GLU CA . 18911 1 359 . 1 1 28 28 GLU CB C 13 33.342 0.05 . 1 . 752 . . 365 GLU CB . 18911 1 360 . 1 1 28 28 GLU CG C 13 34.555 0.05 . 1 . 757 . . 365 GLU CG . 18911 1 361 . 1 1 28 28 GLU N N 15 119.380 0.05 . 1 . 108 . . 365 GLU N . 18911 1 362 . 1 1 29 29 THR H H 1 8.038 0.01 . 1 . 129 . . 366 THR H . 18911 1 363 . 1 1 29 29 THR HA H 1 4.340 0.01 . 1 . 464 . . 366 THR HA . 18911 1 364 . 1 1 29 29 THR HB H 1 3.962 0.01 . 1 . 1019 . . 366 THR HB . 18911 1 365 . 1 1 29 29 THR HG1 H 1 5.483 0.01 . 1 . 1409 . . 366 THR HG1 . 18911 1 366 . 1 1 29 29 THR HG21 H 1 0.553 0.01 . 1 . 358 . . 366 THR HG21 . 18911 1 367 . 1 1 29 29 THR HG22 H 1 0.553 0.01 . 1 . 358 . . 366 THR HG22 . 18911 1 368 . 1 1 29 29 THR HG23 H 1 0.553 0.01 . 1 . 358 . . 366 THR HG23 . 18911 1 369 . 1 1 29 29 THR C C 13 171.048 0.05 . 1 . 894 . . 366 THR C . 18911 1 370 . 1 1 29 29 THR CA C 13 60.173 0.05 . 1 . 465 . . 366 THR CA . 18911 1 371 . 1 1 29 29 THR CB C 13 67.605 0.05 . 1 . 1020 . . 366 THR CB . 18911 1 372 . 1 1 29 29 THR CG2 C 13 19.000 0.05 . 1 . 359 . . 366 THR CG2 . 18911 1 373 . 1 1 29 29 THR N N 15 111.619 0.05 . 1 . 130 . . 366 THR N . 18911 1 374 . 1 1 30 30 ASP H H 1 8.386 0.01 . 1 . 20 . . 367 ASP H . 18911 1 375 . 1 1 30 30 ASP HA H 1 5.348 0.01 . 1 . 302 . . 367 ASP HA . 18911 1 376 . 1 1 30 30 ASP HB2 H 1 2.673 0.01 . 2 . 694 . . 367 ASP HB2 . 18911 1 377 . 1 1 30 30 ASP HB3 H 1 2.571 0.01 . 2 . 696 . . 367 ASP HB3 . 18911 1 378 . 1 1 30 30 ASP C C 13 175.824 0.05 . 1 . 896 . . 367 ASP C . 18911 1 379 . 1 1 30 30 ASP CA C 13 55.721 0.05 . 1 . 303 . . 367 ASP CA . 18911 1 380 . 1 1 30 30 ASP CB C 13 41.548 0.05 . 1 . 695 . . 367 ASP CB . 18911 1 381 . 1 1 30 30 ASP N N 15 127.725 0.05 . 1 . 21 . . 367 ASP N . 18911 1 382 . 1 1 31 31 ILE H H 1 7.629 0.01 . 1 . 159 . . 368 ILE H . 18911 1 383 . 1 1 31 31 ILE HA H 1 5.064 0.01 . 1 . 308 . . 368 ILE HA . 18911 1 384 . 1 1 31 31 ILE HB H 1 1.853 0.01 . 1 . 847 . . 368 ILE HB . 18911 1 385 . 1 1 31 31 ILE HG12 H 1 0.789 0.01 . 2 . 844 . . 368 ILE HG12 . 18911 1 386 . 1 1 31 31 ILE HG13 H 1 0.477 0.01 . 2 . 846 . . 368 ILE HG13 . 18911 1 387 . 1 1 31 31 ILE HG21 H 1 0.612 0.01 . 1 . 368 . . 368 ILE HG21 . 18911 1 388 . 1 1 31 31 ILE HG22 H 1 0.612 0.01 . 1 . 368 . . 368 ILE HG22 . 18911 1 389 . 1 1 31 31 ILE HG23 H 1 0.612 0.01 . 1 . 368 . . 368 ILE HG23 . 18911 1 390 . 1 1 31 31 ILE HD11 H 1 0.437 0.01 . 1 . 322 . . 368 ILE HD11 . 18911 1 391 . 1 1 31 31 ILE HD12 H 1 0.437 0.01 . 1 . 322 . . 368 ILE HD12 . 18911 1 392 . 1 1 31 31 ILE HD13 H 1 0.437 0.01 . 1 . 322 . . 368 ILE HD13 . 18911 1 393 . 1 1 31 31 ILE C C 13 176.269 0.05 . 1 . 895 . . 368 ILE C . 18911 1 394 . 1 1 31 31 ILE CA C 13 59.525 0.05 . 1 . 309 . . 368 ILE CA . 18911 1 395 . 1 1 31 31 ILE CB C 13 43.874 0.05 . 1 . 848 . . 368 ILE CB . 18911 1 396 . 1 1 31 31 ILE CG1 C 13 26.199 0.05 . 1 . 845 . . 368 ILE CG1 . 18911 1 397 . 1 1 31 31 ILE CG2 C 13 22.713 0.05 . 1 . 369 . . 368 ILE CG2 . 18911 1 398 . 1 1 31 31 ILE CD1 C 13 15.289 0.05 . 1 . 323 . . 368 ILE CD1 . 18911 1 399 . 1 1 31 31 ILE N N 15 110.899 0.05 . 1 . 160 . . 368 ILE N . 18911 1 400 . 1 1 32 32 VAL H H 1 8.259 0.01 . 1 . 151 . . 369 VAL H . 18911 1 401 . 1 1 32 32 VAL HA H 1 4.802 0.01 . 1 . 1066 . . 369 VAL HA . 18911 1 402 . 1 1 32 32 VAL HB H 1 1.896 0.01 . 1 . 1064 . . 369 VAL HB . 18911 1 403 . 1 1 32 32 VAL HG11 H 1 1.010 0.01 . 2 . 364 . . 369 VAL HG11 . 18911 1 404 . 1 1 32 32 VAL HG12 H 1 1.010 0.01 . 2 . 364 . . 369 VAL HG12 . 18911 1 405 . 1 1 32 32 VAL HG13 H 1 1.010 0.01 . 2 . 364 . . 369 VAL HG13 . 18911 1 406 . 1 1 32 32 VAL HG21 H 1 1.115 0.01 . 2 . 1062 . . 369 VAL HG21 . 18911 1 407 . 1 1 32 32 VAL HG22 H 1 1.115 0.01 . 2 . 1062 . . 369 VAL HG22 . 18911 1 408 . 1 1 32 32 VAL HG23 H 1 1.115 0.01 . 2 . 1062 . . 369 VAL HG23 . 18911 1 409 . 1 1 32 32 VAL C C 13 175.469 0.05 . 1 . 897 . . 369 VAL C . 18911 1 410 . 1 1 32 32 VAL CA C 13 63.796 0.05 . 1 . 1067 . . 369 VAL CA . 18911 1 411 . 1 1 32 32 VAL CB C 13 35.760 0.05 . 1 . 1065 . . 369 VAL CB . 18911 1 412 . 1 1 32 32 VAL CG1 C 13 22.399 0.05 . 2 . 365 . . 369 VAL CG1 . 18911 1 413 . 1 1 32 32 VAL CG2 C 13 21.569 0.05 . 2 . 1063 . . 369 VAL CG2 . 18911 1 414 . 1 1 32 32 VAL N N 15 119.205 0.05 . 1 . 152 . . 369 VAL N . 18911 1 415 . 1 1 33 33 SER H H 1 8.611 0.01 . 1 . 208 . . 370 SER H . 18911 1 416 . 1 1 33 33 SER HA H 1 4.819 0.01 . 1 . 728 . . 370 SER HA . 18911 1 417 . 1 1 33 33 SER HB2 H 1 3.049 0.01 . 2 . 725 . . 370 SER HB2 . 18911 1 418 . 1 1 33 33 SER HB3 H 1 4.536 0.01 . 2 . 727 . . 370 SER HB3 . 18911 1 419 . 1 1 33 33 SER HG H 1 5.919 0.01 . 1 . 1391 . . 370 SER HG . 18911 1 420 . 1 1 33 33 SER C C 13 173.281 0.05 . 1 . 253 . . 370 SER C . 18911 1 421 . 1 1 33 33 SER CA C 13 57.202 0.05 . 1 . 729 . . 370 SER CA . 18911 1 422 . 1 1 33 33 SER CB C 13 62.970 0.05 . 1 . 726 . . 370 SER CB . 18911 1 423 . 1 1 33 33 SER N N 15 125.147 0.05 . 1 . 209 . . 370 SER N . 18911 1 424 . 1 1 34 34 GLY H H 1 8.136 0.01 . 1 . 173 . . 371 GLY H . 18911 1 425 . 1 1 34 34 GLY C C 13 174.877 0.05 . 1 . 898 . . 371 GLY C . 18911 1 426 . 1 1 34 34 GLY N N 15 105.085 0.05 . 1 . 174 . . 371 GLY N . 18911 1 427 . 1 1 35 35 LYS H H 1 8.306 0.01 . 1 . 163 . . 372 LYS H . 18911 1 428 . 1 1 35 35 LYS HA H 1 5.120 0.01 . 1 . 1176 . . 372 LYS HA . 18911 1 429 . 1 1 35 35 LYS HB2 H 1 2.128 0.01 . 2 . 1178 . . 372 LYS HB2 . 18911 1 430 . 1 1 35 35 LYS HB3 H 1 1.501 0.01 . 2 . 1180 . . 372 LYS HB3 . 18911 1 431 . 1 1 35 35 LYS HG2 H 1 1.179 0.01 . 2 . 1181 . . 372 LYS HG2 . 18911 1 432 . 1 1 35 35 LYS HG3 H 1 1.593 0.01 . 2 . 1183 . . 372 LYS HG3 . 18911 1 433 . 1 1 35 35 LYS HD2 H 1 1.600 0.01 . 2 . 1184 . . 372 LYS HD2 . 18911 1 434 . 1 1 35 35 LYS HD3 H 1 1.394 0.01 . 2 . 1186 . . 372 LYS HD3 . 18911 1 435 . 1 1 35 35 LYS HE2 H 1 2.917 0.01 . 2 . 1187 . . 372 LYS HE2 . 18911 1 436 . 1 1 35 35 LYS HE3 H 1 2.834 0.01 . 2 . 1189 . . 372 LYS HE3 . 18911 1 437 . 1 1 35 35 LYS CA C 13 55.320 0.05 . 1 . 1177 . . 372 LYS CA . 18911 1 438 . 1 1 35 35 LYS CB C 13 30.733 0.05 . 1 . 1179 . . 372 LYS CB . 18911 1 439 . 1 1 35 35 LYS CG C 13 23.996 0.05 . 1 . 1182 . . 372 LYS CG . 18911 1 440 . 1 1 35 35 LYS CD C 13 29.298 0.05 . 1 . 1185 . . 372 LYS CD . 18911 1 441 . 1 1 35 35 LYS CE C 13 42.243 0.05 . 1 . 1188 . . 372 LYS CE . 18911 1 442 . 1 1 35 35 LYS N N 15 120.411 0.05 . 1 . 164 . . 372 LYS N . 18911 1 443 . 1 1 36 36 PRO HA H 1 4.380 0.01 . 1 . 523 . . 373 PRO HA . 18911 1 444 . 1 1 36 36 PRO HB2 H 1 1.996 0.01 . 2 . 495 . . 373 PRO HB2 . 18911 1 445 . 1 1 36 36 PRO HB3 H 1 2.516 0.01 . 2 . 497 . . 373 PRO HB3 . 18911 1 446 . 1 1 36 36 PRO HG2 H 1 2.023 0.01 . 2 . 1260 . . 373 PRO HG2 . 18911 1 447 . 1 1 36 36 PRO HG3 H 1 1.846 0.01 . 2 . 1262 . . 373 PRO HG3 . 18911 1 448 . 1 1 36 36 PRO HD2 H 1 3.725 0.01 . 2 . 549 . . 373 PRO HD2 . 18911 1 449 . 1 1 36 36 PRO HD3 H 1 4.018 0.01 . 2 . 551 . . 373 PRO HD3 . 18911 1 450 . 1 1 36 36 PRO C C 13 178.167 0.05 . 1 . 250 . . 373 PRO C . 18911 1 451 . 1 1 36 36 PRO CA C 13 66.538 0.05 . 1 . 524 . . 373 PRO CA . 18911 1 452 . 1 1 36 36 PRO CB C 13 32.224 0.05 . 1 . 496 . . 373 PRO CB . 18911 1 453 . 1 1 36 36 PRO CG C 13 27.608 0.05 . 1 . 1261 . . 373 PRO CG . 18911 1 454 . 1 1 36 36 PRO CD C 13 50.018 0.05 . 1 . 550 . . 373 PRO CD . 18911 1 455 . 1 1 37 37 THR H H 1 7.285 0.01 . 1 . 11 . . 374 THR H . 18911 1 456 . 1 1 37 37 THR HA H 1 4.268 0.01 . 1 . 1017 . . 374 THR HA . 18911 1 457 . 1 1 37 37 THR HB H 1 4.423 0.01 . 1 . 509 . . 374 THR HB . 18911 1 458 . 1 1 37 37 THR HG21 H 1 1.286 0.01 . 1 . 360 . . 374 THR HG21 . 18911 1 459 . 1 1 37 37 THR HG22 H 1 1.286 0.01 . 1 . 360 . . 374 THR HG22 . 18911 1 460 . 1 1 37 37 THR HG23 H 1 1.286 0.01 . 1 . 360 . . 374 THR HG23 . 18911 1 461 . 1 1 37 37 THR C C 13 176.202 0.05 . 1 . 899 . . 374 THR C . 18911 1 462 . 1 1 37 37 THR CA C 13 62.673 0.05 . 1 . 1018 . . 374 THR CA . 18911 1 463 . 1 1 37 37 THR CB C 13 69.062 0.05 . 1 . 510 . . 374 THR CB . 18911 1 464 . 1 1 37 37 THR CG2 C 13 23.270 0.05 . 1 . 361 . . 374 THR CG2 . 18911 1 465 . 1 1 37 37 THR N N 15 101.732 0.05 . 1 . 12 . . 374 THR N . 18911 1 466 . 1 1 38 38 THR H H 1 7.702 0.01 . 1 . 86 . . 375 THR H . 18911 1 467 . 1 1 38 38 THR HA H 1 4.574 0.01 . 1 . 838 . . 375 THR HA . 18911 1 468 . 1 1 38 38 THR HB H 1 4.333 0.01 . 1 . 1023 . . 375 THR HB . 18911 1 469 . 1 1 38 38 THR HG21 H 1 1.125 0.01 . 1 . 1021 . . 375 THR HG21 . 18911 1 470 . 1 1 38 38 THR HG22 H 1 1.125 0.01 . 1 . 1021 . . 375 THR HG22 . 18911 1 471 . 1 1 38 38 THR HG23 H 1 1.125 0.01 . 1 . 1021 . . 375 THR HG23 . 18911 1 472 . 1 1 38 38 THR CA C 13 57.277 0.05 . 1 . 839 . . 375 THR CA . 18911 1 473 . 1 1 38 38 THR CB C 13 70.513 0.05 . 1 . 1024 . . 375 THR CB . 18911 1 474 . 1 1 38 38 THR CG2 C 13 20.632 0.05 . 1 . 1022 . . 375 THR CG2 . 18911 1 475 . 1 1 38 38 THR N N 15 114.057 0.05 . 1 . 87 . . 375 THR N . 18911 1 476 . 1 1 39 39 PRO HA H 1 4.159 0.01 . 1 . 1263 . . 376 PRO HA . 18911 1 477 . 1 1 39 39 PRO HB2 H 1 2.006 0.01 . 2 . 1265 . . 376 PRO HB2 . 18911 1 478 . 1 1 39 39 PRO HB3 H 1 1.806 0.01 . 2 . 1267 . . 376 PRO HB3 . 18911 1 479 . 1 1 39 39 PRO HG2 H 1 1.959 0.01 . 2 . 1268 . . 376 PRO HG2 . 18911 1 480 . 1 1 39 39 PRO HG3 H 1 1.818 0.01 . 2 . 1270 . . 376 PRO HG3 . 18911 1 481 . 1 1 39 39 PRO HD2 H 1 3.409 0.01 . 2 . 554 . . 376 PRO HD2 . 18911 1 482 . 1 1 39 39 PRO HD3 H 1 3.389 0.01 . 2 . 552 . . 376 PRO HD3 . 18911 1 483 . 1 1 39 39 PRO C C 13 178.046 0.05 . 1 . 900 . . 376 PRO C . 18911 1 484 . 1 1 39 39 PRO CA C 13 62.643 0.05 . 1 . 1264 . . 376 PRO CA . 18911 1 485 . 1 1 39 39 PRO CB C 13 32.239 0.05 . 1 . 1266 . . 376 PRO CB . 18911 1 486 . 1 1 39 39 PRO CG C 13 26.841 0.05 . 1 . 1269 . . 376 PRO CG . 18911 1 487 . 1 1 39 39 PRO CD C 13 49.286 0.05 . 1 . 553 . . 376 PRO CD . 18911 1 488 . 1 1 40 40 THR H H 1 8.621 0.01 . 1 . 235 . . 377 THR H . 18911 1 489 . 1 1 40 40 THR HA H 1 4.384 0.01 . 1 . 1025 . . 377 THR HA . 18911 1 490 . 1 1 40 40 THR HB H 1 3.676 0.01 . 1 . 519 . . 377 THR HB . 18911 1 491 . 1 1 40 40 THR HG21 H 1 1.120 0.01 . 1 . 521 . . 377 THR HG21 . 18911 1 492 . 1 1 40 40 THR HG22 H 1 1.120 0.01 . 1 . 521 . . 377 THR HG22 . 18911 1 493 . 1 1 40 40 THR HG23 H 1 1.120 0.01 . 1 . 521 . . 377 THR HG23 . 18911 1 494 . 1 1 40 40 THR CA C 13 61.350 0.05 . 1 . 1026 . . 377 THR CA . 18911 1 495 . 1 1 40 40 THR CB C 13 70.144 0.05 . 1 . 520 . . 377 THR CB . 18911 1 496 . 1 1 40 40 THR CG2 C 13 21.586 0.05 . 1 . 522 . . 377 THR CG2 . 18911 1 497 . 1 1 40 40 THR N N 15 121.771 0.05 . 1 . 236 . . 377 THR N . 18911 1 498 . 1 1 41 41 PRO HA H 1 4.244 0.01 . 1 . 1274 . . 378 PRO HA . 18911 1 499 . 1 1 41 41 PRO HB2 H 1 2.002 0.01 . 2 . 1271 . . 378 PRO HB2 . 18911 1 500 . 1 1 41 41 PRO HB3 H 1 1.846 0.01 . 2 . 1273 . . 378 PRO HB3 . 18911 1 501 . 1 1 41 41 PRO HG2 H 1 1.971 0.01 . 2 . 1317 . . 378 PRO HG2 . 18911 1 502 . 1 1 41 41 PRO HG3 H 1 1.724 0.01 . 2 . 1319 . . 378 PRO HG3 . 18911 1 503 . 1 1 41 41 PRO HD2 H 1 3.678 0.01 . 2 . 1320 . . 378 PRO HD2 . 18911 1 504 . 1 1 41 41 PRO HD3 H 1 3.433 0.01 . 2 . 1322 . . 378 PRO HD3 . 18911 1 505 . 1 1 41 41 PRO C C 13 174.002 0.05 . 1 . 901 . . 378 PRO C . 18911 1 506 . 1 1 41 41 PRO CA C 13 62.307 0.05 . 1 . 1275 . . 378 PRO CA . 18911 1 507 . 1 1 41 41 PRO CB C 13 32.444 0.05 . 1 . 1272 . . 378 PRO CB . 18911 1 508 . 1 1 41 41 PRO CG C 13 26.752 0.05 . 1 . 1318 . . 378 PRO CG . 18911 1 509 . 1 1 41 41 PRO CD C 13 50.378 0.05 . 1 . 1321 . . 378 PRO CD . 18911 1 510 . 1 1 42 42 ALA H H 1 7.585 0.01 . 1 . 195 . . 379 ALA H . 18911 1 511 . 1 1 42 42 ALA HA H 1 4.355 0.01 . 1 . 547 . . 379 ALA HA . 18911 1 512 . 1 1 42 42 ALA HB1 H 1 1.415 0.01 . 1 . 344 . . 379 ALA HB1 . 18911 1 513 . 1 1 42 42 ALA HB2 H 1 1.415 0.01 . 1 . 344 . . 379 ALA HB2 . 18911 1 514 . 1 1 42 42 ALA HB3 H 1 1.415 0.01 . 1 . 344 . . 379 ALA HB3 . 18911 1 515 . 1 1 42 42 ALA C C 13 178.239 0.05 . 1 . 902 . . 379 ALA C . 18911 1 516 . 1 1 42 42 ALA CA C 13 50.542 0.05 . 1 . 548 . . 379 ALA CA . 18911 1 517 . 1 1 42 42 ALA CB C 13 20.389 0.05 . 1 . 345 . . 379 ALA CB . 18911 1 518 . 1 1 42 42 ALA N N 15 119.029 0.05 . 1 . 196 . . 379 ALA N . 18911 1 519 . 1 1 43 43 GLY H H 1 9.155 0.01 . 1 . 68 . . 380 GLY H . 18911 1 520 . 1 1 43 43 GLY HA2 H 1 4.029 0.01 . 2 . 799 . . 380 GLY HA2 . 18911 1 521 . 1 1 43 43 GLY HA3 H 1 3.647 0.01 . 2 . 801 . . 380 GLY HA3 . 18911 1 522 . 1 1 43 43 GLY C C 13 170.442 0.05 . 1 . 903 . . 380 GLY C . 18911 1 523 . 1 1 43 43 GLY CA C 13 44.973 0.05 . 1 . 800 . . 380 GLY CA . 18911 1 524 . 1 1 43 43 GLY N N 15 109.098 0.05 . 1 . 69 . . 380 GLY N . 18911 1 525 . 1 1 44 44 VAL H H 1 7.487 0.01 . 1 . 125 . . 381 VAL H . 18911 1 526 . 1 1 44 44 VAL HA H 1 4.410 0.01 . 1 . 1068 . . 381 VAL HA . 18911 1 527 . 1 1 44 44 VAL HB H 1 1.787 0.01 . 1 . 1074 . . 381 VAL HB . 18911 1 528 . 1 1 44 44 VAL HG11 H 1 0.876 0.01 . 2 . 1070 . . 381 VAL HG11 . 18911 1 529 . 1 1 44 44 VAL HG12 H 1 0.876 0.01 . 2 . 1070 . . 381 VAL HG12 . 18911 1 530 . 1 1 44 44 VAL HG13 H 1 0.876 0.01 . 2 . 1070 . . 381 VAL HG13 . 18911 1 531 . 1 1 44 44 VAL HG21 H 1 0.770 0.01 . 2 . 1072 . . 381 VAL HG21 . 18911 1 532 . 1 1 44 44 VAL HG22 H 1 0.770 0.01 . 2 . 1072 . . 381 VAL HG22 . 18911 1 533 . 1 1 44 44 VAL HG23 H 1 0.770 0.01 . 2 . 1072 . . 381 VAL HG23 . 18911 1 534 . 1 1 44 44 VAL C C 13 174.440 0.05 . 1 . 904 . . 381 VAL C . 18911 1 535 . 1 1 44 44 VAL CA C 13 62.167 0.05 . 1 . 1069 . . 381 VAL CA . 18911 1 536 . 1 1 44 44 VAL CB C 13 32.469 0.05 . 1 . 1075 . . 381 VAL CB . 18911 1 537 . 1 1 44 44 VAL CG1 C 13 21.162 0.05 . 2 . 1071 . . 381 VAL CG1 . 18911 1 538 . 1 1 44 44 VAL CG2 C 13 20.773 0.05 . 2 . 1073 . . 381 VAL CG2 . 18911 1 539 . 1 1 44 44 VAL N N 15 119.095 0.05 . 1 . 126 . . 381 VAL N . 18911 1 540 . 1 1 45 45 PHE H H 1 9.246 0.01 . 1 . 84 . . 382 PHE H . 18911 1 541 . 1 1 45 45 PHE HA H 1 5.051 0.01 . 1 . 1131 . . 382 PHE HA . 18911 1 542 . 1 1 45 45 PHE HB2 H 1 4.113 0.01 . 2 . 1128 . . 382 PHE HB2 . 18911 1 543 . 1 1 45 45 PHE HB3 H 1 2.453 0.01 . 2 . 1130 . . 382 PHE HB3 . 18911 1 544 . 1 1 45 45 PHE HD1 H 1 7.159 0.01 . 3 . 1358 . . 382 PHE HD1 . 18911 1 545 . 1 1 45 45 PHE HD2 H 1 7.159 0.01 . 3 . 1359 . . 382 PHE HD2 . 18911 1 546 . 1 1 45 45 PHE HE1 H 1 6.852 0.01 . 3 . 1329 . . 382 PHE HE1 . 18911 1 547 . 1 1 45 45 PHE HE2 H 1 6.852 0.01 . 3 . 1330 . . 382 PHE HE2 . 18911 1 548 . 1 1 45 45 PHE C C 13 173.979 0.05 . 1 . 905 . . 382 PHE C . 18911 1 549 . 1 1 45 45 PHE CA C 13 55.795 0.05 . 1 . 1132 . . 382 PHE CA . 18911 1 550 . 1 1 45 45 PHE CB C 13 41.647 0.05 . 1 . 1129 . . 382 PHE CB . 18911 1 551 . 1 1 45 45 PHE CD1 C 13 130.792 0.05 . 3 . 1360 . . 382 PHE CD1 . 18911 1 552 . 1 1 45 45 PHE CD2 C 13 130.792 0.05 . 3 . 1361 . . 382 PHE CD2 . 18911 1 553 . 1 1 45 45 PHE CE1 C 13 129.375 0.05 . 3 . 1331 . . 382 PHE CE1 . 18911 1 554 . 1 1 45 45 PHE CE2 C 13 129.375 0.05 . 3 . 1332 . . 382 PHE CE2 . 18911 1 555 . 1 1 45 45 PHE N N 15 128.635 0.05 . 1 . 85 . . 382 PHE N . 18911 1 556 . 1 1 46 46 TYR H H 1 7.924 0.01 . 1 . 177 . . 383 TYR H . 18911 1 557 . 1 1 46 46 TYR HA H 1 5.162 0.01 . 1 . 824 . . 383 TYR HA . 18911 1 558 . 1 1 46 46 TYR HB2 H 1 2.304 0.01 . 2 . 1254 . . 383 TYR HB2 . 18911 1 559 . 1 1 46 46 TYR HB3 H 1 2.730 0.01 . 2 . 1256 . . 383 TYR HB3 . 18911 1 560 . 1 1 46 46 TYR HD1 H 1 6.933 0.01 . 3 . 628 . . 383 TYR HD1 . 18911 1 561 . 1 1 46 46 TYR HD2 H 1 6.933 0.01 . 3 . 629 . . 383 TYR HD2 . 18911 1 562 . 1 1 46 46 TYR HE1 H 1 6.749 0.01 . 3 . 1399 . . 383 TYR HE1 . 18911 1 563 . 1 1 46 46 TYR HE2 H 1 6.749 0.01 . 3 . 1400 . . 383 TYR HE2 . 18911 1 564 . 1 1 46 46 TYR C C 13 174.254 0.05 . 1 . 906 . . 383 TYR C . 18911 1 565 . 1 1 46 46 TYR CA C 13 57.225 0.05 . 1 . 825 . . 383 TYR CA . 18911 1 566 . 1 1 46 46 TYR CB C 13 41.796 0.05 . 1 . 1255 . . 383 TYR CB . 18911 1 567 . 1 1 46 46 TYR CD1 C 13 133.386 0.05 . 3 . 630 . . 383 TYR CD1 . 18911 1 568 . 1 1 46 46 TYR CD2 C 13 133.386 0.05 . 3 . 631 . . 383 TYR CD2 . 18911 1 569 . 1 1 46 46 TYR CE1 C 13 117.671 0.05 . 3 . 1401 . . 383 TYR CE1 . 18911 1 570 . 1 1 46 46 TYR CE2 C 13 117.671 0.05 . 3 . 1402 . . 383 TYR CE2 . 18911 1 571 . 1 1 46 46 TYR N N 15 114.787 0.05 . 1 . 178 . . 383 TYR N . 18911 1 572 . 1 1 47 47 VAL H H 1 8.338 0.01 . 1 . 161 . . 384 VAL H . 18911 1 573 . 1 1 47 47 VAL HA H 1 3.974 0.01 . 1 . 1116 . . 384 VAL HA . 18911 1 574 . 1 1 47 47 VAL HB H 1 1.960 0.01 . 1 . 1110 . . 384 VAL HB . 18911 1 575 . 1 1 47 47 VAL HG11 H 1 0.745 0.01 . 2 . 1112 . . 384 VAL HG11 . 18911 1 576 . 1 1 47 47 VAL HG12 H 1 0.745 0.01 . 2 . 1112 . . 384 VAL HG12 . 18911 1 577 . 1 1 47 47 VAL HG13 H 1 0.745 0.01 . 2 . 1112 . . 384 VAL HG13 . 18911 1 578 . 1 1 47 47 VAL HG21 H 1 0.694 0.01 . 2 . 1114 . . 384 VAL HG21 . 18911 1 579 . 1 1 47 47 VAL HG22 H 1 0.694 0.01 . 2 . 1114 . . 384 VAL HG22 . 18911 1 580 . 1 1 47 47 VAL HG23 H 1 0.694 0.01 . 2 . 1114 . . 384 VAL HG23 . 18911 1 581 . 1 1 47 47 VAL CA C 13 63.622 0.05 . 1 . 1117 . . 384 VAL CA . 18911 1 582 . 1 1 47 47 VAL CB C 13 31.981 0.05 . 1 . 1111 . . 384 VAL CB . 18911 1 583 . 1 1 47 47 VAL CG1 C 13 21.335 0.05 . 2 . 1113 . . 384 VAL CG1 . 18911 1 584 . 1 1 47 47 VAL CG2 C 13 22.188 0.05 . 2 . 1115 . . 384 VAL CG2 . 18911 1 585 . 1 1 47 47 VAL N N 15 118.396 0.05 . 1 . 162 . . 384 VAL N . 18911 1 586 . 1 1 48 48 TRP H H 1 8.353 0.01 . 1 . 273 . . 385 TRP H . 18911 1 587 . 1 1 48 48 TRP HA H 1 4.905 0.01 . 1 . 1420 . . 385 TRP HA . 18911 1 588 . 1 1 48 48 TRP HB2 H 1 2.845 0.01 . 2 . 1416 . . 385 TRP HB2 . 18911 1 589 . 1 1 48 48 TRP HB3 H 1 3.250 0.01 . 2 . 1414 . . 385 TRP HB3 . 18911 1 590 . 1 1 48 48 TRP HD1 H 1 6.751 0.01 . 1 . 1355 . . 385 TRP HD1 . 18911 1 591 . 1 1 48 48 TRP HE1 H 1 9.619 0.01 . 1 . 237 . . 385 TRP HE1 . 18911 1 592 . 1 1 48 48 TRP HZ2 H 1 7.498 0.01 . 1 . 1382 . . 385 TRP HZ2 . 18911 1 593 . 1 1 48 48 TRP HZ3 H 1 7.195 0.01 . 1 . 1386 . . 385 TRP HZ3 . 18911 1 594 . 1 1 48 48 TRP HH2 H 1 7.242 0.01 . 1 . 1384 . . 385 TRP HH2 . 18911 1 595 . 1 1 48 48 TRP C C 13 175.495 0.05 . 1 . 907 . . 385 TRP C . 18911 1 596 . 1 1 48 48 TRP CA C 13 56.522 0.05 . 1 . 1421 . . 385 TRP CA . 18911 1 597 . 1 1 48 48 TRP CB C 13 30.047 0.05 . 1 . 1415 . . 385 TRP CB . 18911 1 598 . 1 1 48 48 TRP CD1 C 13 127.567 0.05 . 1 . 1356 . . 385 TRP CD1 . 18911 1 599 . 1 1 48 48 TRP CZ2 C 13 114.639 0.05 . 1 . 1383 . . 385 TRP CZ2 . 18911 1 600 . 1 1 48 48 TRP CZ3 C 13 121.788 0.05 . 1 . 1387 . . 385 TRP CZ3 . 18911 1 601 . 1 1 48 48 TRP CH2 C 13 124.618 0.05 . 1 . 1385 . . 385 TRP CH2 . 18911 1 602 . 1 1 48 48 TRP N N 15 130.123 0.05 . 1 . 274 . . 385 TRP N . 18911 1 603 . 1 1 48 48 TRP NE1 N 15 129.317 0.05 . 1 . 238 . . 385 TRP NE1 . 18911 1 604 . 1 1 49 49 ASN H H 1 7.397 0.01 . 1 . 121 . . 386 ASN H . 18911 1 605 . 1 1 49 49 ASN HA H 1 4.668 0.01 . 1 . 656 . . 386 ASN HA . 18911 1 606 . 1 1 49 49 ASN HB2 H 1 2.675 0.01 . 2 . 653 . . 386 ASN HB2 . 18911 1 607 . 1 1 49 49 ASN HB3 H 1 1.984 0.01 . 2 . 655 . . 386 ASN HB3 . 18911 1 608 . 1 1 49 49 ASN HD21 H 1 7.811 0.01 . 1 . 203 . . 386 ASN HD21 . 18911 1 609 . 1 1 49 49 ASN HD22 H 1 7.236 0.01 . 1 . 72 . . 386 ASN HD22 . 18911 1 610 . 1 1 49 49 ASN C C 13 171.660 0.05 . 1 . 908 . . 386 ASN C . 18911 1 611 . 1 1 49 49 ASN CA C 13 50.874 0.05 . 1 . 657 . . 386 ASN CA . 18911 1 612 . 1 1 49 49 ASN CB C 13 41.214 0.05 . 1 . 654 . . 386 ASN CB . 18911 1 613 . 1 1 49 49 ASN N N 15 113.041 0.05 . 1 . 122 . . 386 ASN N . 18911 1 614 . 1 1 49 49 ASN ND2 N 15 113.460 0.05 . 1 . 73 . . 386 ASN ND2 . 18911 1 615 . 1 1 50 50 LYS H H 1 7.681 0.01 . 1 . 56 . . 387 LYS H . 18911 1 616 . 1 1 50 50 LYS HA H 1 4.769 0.01 . 1 . 1193 . . 387 LYS HA . 18911 1 617 . 1 1 50 50 LYS HB2 H 1 1.344 0.01 . 2 . 1190 . . 387 LYS HB2 . 18911 1 618 . 1 1 50 50 LYS HB3 H 1 1.606 0.01 . 2 . 1192 . . 387 LYS HB3 . 18911 1 619 . 1 1 50 50 LYS HG2 H 1 1.075 0.01 . 2 . 1434 . . 387 LYS HG2 . 18911 1 620 . 1 1 50 50 LYS HG3 H 1 0.730 0.01 . 2 . 1436 . . 387 LYS HG3 . 18911 1 621 . 1 1 50 50 LYS HD2 H 1 1.835 0.01 . 2 . 1195 . . 387 LYS HD2 . 18911 1 622 . 1 1 50 50 LYS HD3 H 1 1.792 0.01 . 2 . 1197 . . 387 LYS HD3 . 18911 1 623 . 1 1 50 50 LYS HE3 H 1 2.996 0.01 . 1 . 1198 . . 387 LYS HE3 . 18911 1 624 . 1 1 50 50 LYS C C 13 174.850 0.05 . 1 . 909 . . 387 LYS C . 18911 1 625 . 1 1 50 50 LYS CA C 13 56.003 0.05 . 1 . 1194 . . 387 LYS CA . 18911 1 626 . 1 1 50 50 LYS CB C 13 35.457 0.05 . 1 . 1191 . . 387 LYS CB . 18911 1 627 . 1 1 50 50 LYS CG C 13 25.155 0.05 . 1 . 1435 . . 387 LYS CG . 18911 1 628 . 1 1 50 50 LYS CD C 13 29.764 0.05 . 1 . 1196 . . 387 LYS CD . 18911 1 629 . 1 1 50 50 LYS CE C 13 42.304 0.05 . 1 . 1199 . . 387 LYS CE . 18911 1 630 . 1 1 50 50 LYS N N 15 116.968 0.05 . 1 . 57 . . 387 LYS N . 18911 1 631 . 1 1 51 51 GLU H H 1 9.563 0.01 . 1 . 90 . . 388 GLU H . 18911 1 632 . 1 1 51 51 GLU HA H 1 4.977 0.01 . 1 . 759 . . 388 GLU HA . 18911 1 633 . 1 1 51 51 GLU HB2 H 1 2.243 0.01 . 2 . 761 . . 388 GLU HB2 . 18911 1 634 . 1 1 51 51 GLU HB3 H 1 2.050 0.01 . 2 . 763 . . 388 GLU HB3 . 18911 1 635 . 1 1 51 51 GLU HG2 H 1 2.282 0.01 . 2 . 764 . . 388 GLU HG2 . 18911 1 636 . 1 1 51 51 GLU HG3 H 1 2.266 0.01 . 2 . 766 . . 388 GLU HG3 . 18911 1 637 . 1 1 51 51 GLU C C 13 173.802 0.05 . 1 . 267 . . 388 GLU C . 18911 1 638 . 1 1 51 51 GLU CA C 13 55.570 0.05 . 1 . 760 . . 388 GLU CA . 18911 1 639 . 1 1 51 51 GLU CB C 13 34.641 0.05 . 1 . 762 . . 388 GLU CB . 18911 1 640 . 1 1 51 51 GLU CG C 13 36.463 0.05 . 1 . 765 . . 388 GLU CG . 18911 1 641 . 1 1 51 51 GLU N N 15 124.073 0.05 . 1 . 91 . . 388 GLU N . 18911 1 642 . 1 1 52 52 GLU H H 1 8.695 0.01 . 1 . 16 . . 389 GLU H . 18911 1 643 . 1 1 52 52 GLU HA H 1 4.971 0.01 . 1 . 770 . . 389 GLU HA . 18911 1 644 . 1 1 52 52 GLU HB2 H 1 1.924 0.01 . 2 . 767 . . 389 GLU HB2 . 18911 1 645 . 1 1 52 52 GLU HB3 H 1 1.823 0.01 . 2 . 769 . . 389 GLU HB3 . 18911 1 646 . 1 1 52 52 GLU HG2 H 1 2.378 0.01 . 2 . 389 . . 389 GLU HG2 . 18911 1 647 . 1 1 52 52 GLU HG3 H 1 2.064 0.01 . 2 . 391 . . 389 GLU HG3 . 18911 1 648 . 1 1 52 52 GLU C C 13 176.440 0.05 . 1 . 268 . . 389 GLU C . 18911 1 649 . 1 1 52 52 GLU CA C 13 54.227 0.05 . 1 . 771 . . 389 GLU CA . 18911 1 650 . 1 1 52 52 GLU CB C 13 32.594 0.05 . 1 . 768 . . 389 GLU CB . 18911 1 651 . 1 1 52 52 GLU CG C 13 38.221 0.05 . 1 . 390 . . 389 GLU CG . 18911 1 652 . 1 1 52 52 GLU N N 15 122.796 0.05 . 1 . 17 . . 389 GLU N . 18911 1 653 . 1 1 53 53 ASP H H 1 8.343 0.01 . 1 . 197 . . 390 ASP H . 18911 1 654 . 1 1 53 53 ASP HA H 1 4.411 0.01 . 1 . 697 . . 390 ASP HA . 18911 1 655 . 1 1 53 53 ASP HB2 H 1 2.763 0.01 . 2 . 383 . . 390 ASP HB2 . 18911 1 656 . 1 1 53 53 ASP HB3 H 1 2.602 0.01 . 2 . 385 . . 390 ASP HB3 . 18911 1 657 . 1 1 53 53 ASP C C 13 175.034 0.05 . 1 . 910 . . 390 ASP C . 18911 1 658 . 1 1 53 53 ASP CA C 13 55.277 0.05 . 1 . 698 . . 390 ASP CA . 18911 1 659 . 1 1 53 53 ASP CB C 13 38.572 0.05 . 1 . 384 . . 390 ASP CB . 18911 1 660 . 1 1 53 53 ASP N N 15 120.211 0.05 . 1 . 198 . . 390 ASP N . 18911 1 661 . 1 1 54 54 ALA H H 1 7.091 0.01 . 1 . 141 . . 391 ALA H . 18911 1 662 . 1 1 54 54 ALA HA H 1 4.498 0.01 . 1 . 533 . . 391 ALA HA . 18911 1 663 . 1 1 54 54 ALA HB1 H 1 0.945 0.01 . 1 . 535 . . 391 ALA HB1 . 18911 1 664 . 1 1 54 54 ALA HB2 H 1 0.945 0.01 . 1 . 535 . . 391 ALA HB2 . 18911 1 665 . 1 1 54 54 ALA HB3 H 1 0.945 0.01 . 1 . 535 . . 391 ALA HB3 . 18911 1 666 . 1 1 54 54 ALA C C 13 176.564 0.05 . 1 . 911 . . 391 ALA C . 18911 1 667 . 1 1 54 54 ALA CA C 13 50.667 0.05 . 1 . 534 . . 391 ALA CA . 18911 1 668 . 1 1 54 54 ALA CB C 13 21.408 0.05 . 1 . 536 . . 391 ALA CB . 18911 1 669 . 1 1 54 54 ALA N N 15 121.417 0.05 . 1 . 142 . . 391 ALA N . 18911 1 670 . 1 1 55 55 THR H H 1 8.443 0.01 . 1 . 127 . . 392 THR H . 18911 1 671 . 1 1 55 55 THR HA H 1 4.325 0.01 . 1 . 1027 . . 392 THR HA . 18911 1 672 . 1 1 55 55 THR HB H 1 3.746 0.01 . 1 . 517 . . 392 THR HB . 18911 1 673 . 1 1 55 55 THR HG21 H 1 0.818 0.01 . 1 . 1029 . . 392 THR HG21 . 18911 1 674 . 1 1 55 55 THR HG22 H 1 0.818 0.01 . 1 . 1029 . . 392 THR HG22 . 18911 1 675 . 1 1 55 55 THR HG23 H 1 0.818 0.01 . 1 . 1029 . . 392 THR HG23 . 18911 1 676 . 1 1 55 55 THR C C 13 173.120 0.05 . 1 . 914 . . 392 THR C . 18911 1 677 . 1 1 55 55 THR CA C 13 62.203 0.05 . 1 . 1028 . . 392 THR CA . 18911 1 678 . 1 1 55 55 THR CB C 13 69.672 0.05 . 1 . 518 . . 392 THR CB . 18911 1 679 . 1 1 55 55 THR CG2 C 13 21.917 0.05 . 1 . 1030 . . 392 THR CG2 . 18911 1 680 . 1 1 55 55 THR N N 15 116.287 0.05 . 1 . 128 . . 392 THR N . 18911 1 681 . 1 1 56 56 LEU H H 1 8.260 0.01 . 1 . 231 . . 393 LEU H . 18911 1 682 . 1 1 56 56 LEU HA H 1 4.044 0.01 . 1 . 974 . . 393 LEU HA . 18911 1 683 . 1 1 56 56 LEU HB2 H 1 1.163 0.01 . 2 . 971 . . 393 LEU HB2 . 18911 1 684 . 1 1 56 56 LEU HB3 H 1 1.566 0.01 . 2 . 973 . . 393 LEU HB3 . 18911 1 685 . 1 1 56 56 LEU HG H 1 1.187 0.01 . 1 . 976 . . 393 LEU HG . 18911 1 686 . 1 1 56 56 LEU HD11 H 1 -0.597 0.01 . 2 . 318 . . 393 LEU HD11 . 18911 1 687 . 1 1 56 56 LEU HD12 H 1 -0.597 0.01 . 2 . 318 . . 393 LEU HD12 . 18911 1 688 . 1 1 56 56 LEU HD13 H 1 -0.597 0.01 . 2 . 318 . . 393 LEU HD13 . 18911 1 689 . 1 1 56 56 LEU HD21 H 1 -0.087 0.01 . 2 . 336 . . 393 LEU HD21 . 18911 1 690 . 1 1 56 56 LEU HD22 H 1 -0.087 0.01 . 2 . 336 . . 393 LEU HD22 . 18911 1 691 . 1 1 56 56 LEU HD23 H 1 -0.087 0.01 . 2 . 336 . . 393 LEU HD23 . 18911 1 692 . 1 1 56 56 LEU C C 13 175.542 0.05 . 1 . 915 . . 393 LEU C . 18911 1 693 . 1 1 56 56 LEU CA C 13 53.578 0.05 . 1 . 975 . . 393 LEU CA . 18911 1 694 . 1 1 56 56 LEU CB C 13 40.342 0.05 . 1 . 972 . . 393 LEU CB . 18911 1 695 . 1 1 56 56 LEU CG C 13 25.715 0.05 . 1 . 977 . . 393 LEU CG . 18911 1 696 . 1 1 56 56 LEU CD1 C 13 19.603 0.05 . 2 . 319 . . 393 LEU CD1 . 18911 1 697 . 1 1 56 56 LEU CD2 C 13 25.645 0.05 . 2 . 337 . . 393 LEU CD2 . 18911 1 698 . 1 1 56 56 LEU N N 15 128.010 0.05 . 1 . 232 . . 393 LEU N . 18911 1 699 . 1 1 57 57 LYS H H 1 7.984 0.01 . 1 . 34 . . 394 LYS H . 18911 1 700 . 1 1 57 57 LYS HA H 1 4.644 0.01 . 1 . 1203 . . 394 LYS HA . 18911 1 701 . 1 1 57 57 LYS HB2 H 1 1.598 0.01 . 2 . 1200 . . 394 LYS HB2 . 18911 1 702 . 1 1 57 57 LYS HB3 H 1 1.408 0.01 . 2 . 1202 . . 394 LYS HB3 . 18911 1 703 . 1 1 57 57 LYS HG2 H 1 1.159 0.01 . 2 . 1205 . . 394 LYS HG2 . 18911 1 704 . 1 1 57 57 LYS HG3 H 1 1.106 0.01 . 2 . 1207 . . 394 LYS HG3 . 18911 1 705 . 1 1 57 57 LYS HD2 H 1 1.499 0.01 . 2 . 1208 . . 394 LYS HD2 . 18911 1 706 . 1 1 57 57 LYS HD3 H 1 1.484 0.01 . 2 . 1210 . . 394 LYS HD3 . 18911 1 707 . 1 1 57 57 LYS HE2 H 1 2.771 0.01 . 2 . 1211 . . 394 LYS HE2 . 18911 1 708 . 1 1 57 57 LYS HE3 H 1 2.765 0.01 . 2 . 1213 . . 394 LYS HE3 . 18911 1 709 . 1 1 57 57 LYS C C 13 175.396 0.05 . 1 . 916 . . 394 LYS C . 18911 1 710 . 1 1 57 57 LYS CA C 13 54.682 0.05 . 1 . 1204 . . 394 LYS CA . 18911 1 711 . 1 1 57 57 LYS CB C 13 35.879 0.05 . 1 . 1201 . . 394 LYS CB . 18911 1 712 . 1 1 57 57 LYS CG C 13 25.034 0.05 . 1 . 1206 . . 394 LYS CG . 18911 1 713 . 1 1 57 57 LYS CD C 13 29.375 0.05 . 1 . 1209 . . 394 LYS CD . 18911 1 714 . 1 1 57 57 LYS CE C 13 41.960 0.05 . 1 . 1212 . . 394 LYS CE . 18911 1 715 . 1 1 57 57 LYS N N 15 121.293 0.05 . 1 . 35 . . 394 LYS N . 18911 1 716 . 1 1 58 58 GLY H H 1 6.488 0.01 . 1 . 210 . . 395 GLY H . 18911 1 717 . 1 1 58 58 GLY HA2 H 1 3.291 0.01 . 2 . 808 . . 395 GLY HA2 . 18911 1 718 . 1 1 58 58 GLY HA3 H 1 3.789 0.01 . 2 . 810 . . 395 GLY HA3 . 18911 1 719 . 1 1 58 58 GLY C C 13 172.428 0.05 . 1 . 912 . . 395 GLY C . 18911 1 720 . 1 1 58 58 GLY CA C 13 45.313 0.05 . 1 . 809 . . 395 GLY CA . 18911 1 721 . 1 1 58 58 GLY N N 15 107.991 0.05 . 1 . 211 . . 395 GLY N . 18911 1 722 . 1 1 59 59 THR H H 1 8.677 0.01 . 1 . 80 . . 396 THR H . 18911 1 723 . 1 1 59 59 THR HA H 1 4.768 0.01 . 1 . 1031 . . 396 THR HA . 18911 1 724 . 1 1 59 59 THR HB H 1 3.852 0.01 . 1 . 507 . . 396 THR HB . 18911 1 725 . 1 1 59 59 THR HG21 H 1 1.124 0.01 . 1 . 1033 . . 396 THR HG21 . 18911 1 726 . 1 1 59 59 THR HG22 H 1 1.124 0.01 . 1 . 1033 . . 396 THR HG22 . 18911 1 727 . 1 1 59 59 THR HG23 H 1 1.124 0.01 . 1 . 1033 . . 396 THR HG23 . 18911 1 728 . 1 1 59 59 THR C C 13 174.294 0.05 . 1 . 663 . . 396 THR C . 18911 1 729 . 1 1 59 59 THR CA C 13 61.000 0.05 . 1 . 1032 . . 396 THR CA . 18911 1 730 . 1 1 59 59 THR CB C 13 71.324 0.05 . 1 . 508 . . 396 THR CB . 18911 1 731 . 1 1 59 59 THR CG2 C 13 21.818 0.05 . 1 . 1034 . . 396 THR CG2 . 18911 1 732 . 1 1 59 59 THR N N 15 116.551 0.05 . 1 . 81 . . 396 THR N . 18911 1 733 . 1 1 60 60 ASN H H 1 9.476 0.01 . 1 . 191 . . 397 ASN H . 18911 1 734 . 1 1 60 60 ASN HA H 1 4.951 0.01 . 1 . 658 . . 397 ASN HA . 18911 1 735 . 1 1 60 60 ASN HB2 H 1 3.072 0.01 . 2 . 660 . . 397 ASN HB2 . 18911 1 736 . 1 1 60 60 ASN HB3 H 1 3.019 0.01 . 2 . 662 . . 397 ASN HB3 . 18911 1 737 . 1 1 60 60 ASN HD21 H 1 6.879 0.01 . 1 . 7 . . 397 ASN HD21 . 18911 1 738 . 1 1 60 60 ASN HD22 H 1 7.539 0.01 . 1 . 15 . . 397 ASN HD22 . 18911 1 739 . 1 1 60 60 ASN CA C 13 53.105 0.05 . 1 . 659 . . 397 ASN CA . 18911 1 740 . 1 1 60 60 ASN CB C 13 40.181 0.05 . 1 . 661 . . 397 ASN CB . 18911 1 741 . 1 1 60 60 ASN N N 15 122.380 0.05 . 1 . 192 . . 397 ASN N . 18911 1 742 . 1 1 60 60 ASN ND2 N 15 116.218 0.05 . 1 . 8 . . 397 ASN ND2 . 18911 1 743 . 1 1 61 61 ASP HA H 1 4.391 0.01 . 1 . 723 . . 398 ASP HA . 18911 1 744 . 1 1 61 61 ASP HB2 H 1 2.733 0.01 . 2 . 720 . . 398 ASP HB2 . 18911 1 745 . 1 1 61 61 ASP HB3 H 1 2.705 0.01 . 2 . 722 . . 398 ASP HB3 . 18911 1 746 . 1 1 61 61 ASP C C 13 176.462 0.05 . 1 . 917 . . 398 ASP C . 18911 1 747 . 1 1 61 61 ASP CA C 13 57.405 0.05 . 1 . 724 . . 398 ASP CA . 18911 1 748 . 1 1 61 61 ASP CB C 13 39.956 0.05 . 1 . 721 . . 398 ASP CB . 18911 1 749 . 1 1 62 62 ASP H H 1 7.734 0.01 . 1 . 113 . . 399 ASP H . 18911 1 750 . 1 1 62 62 ASP HA H 1 4.529 0.01 . 1 . 418 . . 399 ASP HA . 18911 1 751 . 1 1 62 62 ASP HB2 H 1 3.094 0.01 . 2 . 699 . . 399 ASP HB2 . 18911 1 752 . 1 1 62 62 ASP HB3 H 1 2.621 0.01 . 2 . 701 . . 399 ASP HB3 . 18911 1 753 . 1 1 62 62 ASP C C 13 177.182 0.05 . 1 . 255 . . 399 ASP C . 18911 1 754 . 1 1 62 62 ASP CA C 13 53.167 0.05 . 1 . 419 . . 399 ASP CA . 18911 1 755 . 1 1 62 62 ASP CB C 13 40.112 0.05 . 1 . 700 . . 399 ASP CB . 18911 1 756 . 1 1 62 62 ASP N N 15 115.852 0.05 . 1 . 114 . . 399 ASP N . 18911 1 757 . 1 1 63 63 GLY H H 1 8.155 0.01 . 1 . 137 . . 400 GLY H . 18911 1 758 . 1 1 63 63 GLY HA2 H 1 3.604 0.01 . 2 . 395 . . 400 GLY HA2 . 18911 1 759 . 1 1 63 63 GLY HA3 H 1 4.355 0.01 . 2 . 397 . . 400 GLY HA3 . 18911 1 760 . 1 1 63 63 GLY C C 13 174.649 0.05 . 1 . 918 . . 400 GLY C . 18911 1 761 . 1 1 63 63 GLY CA C 13 45.193 0.05 . 1 . 396 . . 400 GLY CA . 18911 1 762 . 1 1 63 63 GLY N N 15 107.880 0.05 . 1 . 138 . . 400 GLY N . 18911 1 763 . 1 1 64 64 THR H H 1 8.119 0.01 . 1 . 185 . . 401 THR H . 18911 1 764 . 1 1 64 64 THR HA H 1 4.567 0.01 . 1 . 529 . . 401 THR HA . 18911 1 765 . 1 1 64 64 THR HB H 1 4.333 0.01 . 1 . 511 . . 401 THR HB . 18911 1 766 . 1 1 64 64 THR HG21 H 1 1.253 0.01 . 1 . 362 . . 401 THR HG21 . 18911 1 767 . 1 1 64 64 THR HG22 H 1 1.253 0.01 . 1 . 362 . . 401 THR HG22 . 18911 1 768 . 1 1 64 64 THR HG23 H 1 1.253 0.01 . 1 . 362 . . 401 THR HG23 . 18911 1 769 . 1 1 64 64 THR CA C 13 60.069 0.05 . 1 . 530 . . 401 THR CA . 18911 1 770 . 1 1 64 64 THR CB C 13 69.520 0.05 . 1 . 512 . . 401 THR CB . 18911 1 771 . 1 1 64 64 THR CG2 C 13 22.074 0.05 . 1 . 363 . . 401 THR CG2 . 18911 1 772 . 1 1 64 64 THR N N 15 114.888 0.05 . 1 . 186 . . 401 THR N . 18911 1 773 . 1 1 65 65 PRO HA H 1 4.957 0.01 . 1 . 1276 . . 402 PRO HA . 18911 1 774 . 1 1 65 65 PRO HB2 H 1 2.233 0.01 . 2 . 1278 . . 402 PRO HB2 . 18911 1 775 . 1 1 65 65 PRO HB3 H 1 1.829 0.01 . 2 . 1280 . . 402 PRO HB3 . 18911 1 776 . 1 1 65 65 PRO HG2 H 1 2.001 0.01 . 2 . 1281 . . 402 PRO HG2 . 18911 1 777 . 1 1 65 65 PRO HG3 H 1 2.022 0.01 . 2 . 1283 . . 402 PRO HG3 . 18911 1 778 . 1 1 65 65 PRO HD2 H 1 3.884 0.01 . 2 . 558 . . 402 PRO HD2 . 18911 1 779 . 1 1 65 65 PRO HD3 H 1 3.694 0.01 . 2 . 560 . . 402 PRO HD3 . 18911 1 780 . 1 1 65 65 PRO C C 13 176.720 0.05 . 1 . 919 . . 402 PRO C . 18911 1 781 . 1 1 65 65 PRO CA C 13 62.820 0.05 . 1 . 1277 . . 402 PRO CA . 18911 1 782 . 1 1 65 65 PRO CB C 13 32.729 0.05 . 1 . 1279 . . 402 PRO CB . 18911 1 783 . 1 1 65 65 PRO CG C 13 27.310 0.05 . 1 . 1282 . . 402 PRO CG . 18911 1 784 . 1 1 65 65 PRO CD C 13 50.467 0.05 . 1 . 559 . . 402 PRO CD . 18911 1 785 . 1 1 66 66 TYR H H 1 8.080 0.01 . 1 . 149 . . 403 TYR H . 18911 1 786 . 1 1 66 66 TYR HA H 1 4.897 0.01 . 1 . 1249 . . 403 TYR HA . 18911 1 787 . 1 1 66 66 TYR HB2 H 1 2.592 0.01 . 2 . 1251 . . 403 TYR HB2 . 18911 1 788 . 1 1 66 66 TYR HB3 H 1 2.871 0.01 . 2 . 1253 . . 403 TYR HB3 . 18911 1 789 . 1 1 66 66 TYR HD1 H 1 6.369 0.01 . 3 . 1365 . . 403 TYR HD1 . 18911 1 790 . 1 1 66 66 TYR HD2 H 1 6.369 0.01 . 3 . 1366 . . 403 TYR HD2 . 18911 1 791 . 1 1 66 66 TYR HE1 H 1 6.034 0.01 . 3 . 598 . . 403 TYR HE1 . 18911 1 792 . 1 1 66 66 TYR HE2 H 1 6.034 0.01 . 3 . 599 . . 403 TYR HE2 . 18911 1 793 . 1 1 66 66 TYR C C 13 173.652 0.05 . 1 . 920 . . 403 TYR C . 18911 1 794 . 1 1 66 66 TYR CA C 13 56.295 0.05 . 1 . 1250 . . 403 TYR CA . 18911 1 795 . 1 1 66 66 TYR CB C 13 41.681 0.05 . 1 . 1252 . . 403 TYR CB . 18911 1 796 . 1 1 66 66 TYR CD1 C 13 133.218 0.05 . 3 . 614 . . 403 TYR CD1 . 18911 1 797 . 1 1 66 66 TYR CD2 C 13 133.218 0.05 . 3 . 615 . . 403 TYR CD2 . 18911 1 798 . 1 1 66 66 TYR CE1 C 13 117.114 0.05 . 3 . 600 . . 403 TYR CE1 . 18911 1 799 . 1 1 66 66 TYR CE2 C 13 117.114 0.05 . 3 . 601 . . 403 TYR CE2 . 18911 1 800 . 1 1 66 66 TYR N N 15 117.412 0.05 . 1 . 150 . . 403 TYR N . 18911 1 801 . 1 1 67 67 GLU H H 1 8.224 0.01 . 1 . 44 . . 404 GLU H . 18911 1 802 . 1 1 67 67 GLU HA H 1 4.973 0.01 . 1 . 775 . . 404 GLU HA . 18911 1 803 . 1 1 67 67 GLU HB2 H 1 1.731 0.01 . 2 . 772 . . 404 GLU HB2 . 18911 1 804 . 1 1 67 67 GLU HB3 H 1 1.692 0.01 . 2 . 774 . . 404 GLU HB3 . 18911 1 805 . 1 1 67 67 GLU HG2 H 1 1.961 0.01 . 2 . 430 . . 404 GLU HG2 . 18911 1 806 . 1 1 67 67 GLU HG3 H 1 1.890 0.01 . 2 . 432 . . 404 GLU HG3 . 18911 1 807 . 1 1 67 67 GLU C C 13 175.708 0.05 . 1 . 921 . . 404 GLU C . 18911 1 808 . 1 1 67 67 GLU CA C 13 55.112 0.05 . 1 . 776 . . 404 GLU CA . 18911 1 809 . 1 1 67 67 GLU CB C 13 32.850 0.05 . 1 . 773 . . 404 GLU CB . 18911 1 810 . 1 1 67 67 GLU CG C 13 36.409 0.05 . 1 . 431 . . 404 GLU CG . 18911 1 811 . 1 1 67 67 GLU N N 15 120.442 0.05 . 1 . 45 . . 404 GLU N . 18911 1 812 . 1 1 68 68 SER H H 1 9.306 0.01 . 1 . 76 . . 405 SER H . 18911 1 813 . 1 1 68 68 SER HA H 1 4.871 0.01 . 1 . 733 . . 405 SER HA . 18911 1 814 . 1 1 68 68 SER HB2 H 1 3.383 0.01 . 2 . 730 . . 405 SER HB2 . 18911 1 815 . 1 1 68 68 SER HB3 H 1 3.344 0.01 . 2 . 732 . . 405 SER HB3 . 18911 1 816 . 1 1 68 68 SER CA C 13 54.724 0.05 . 1 . 734 . . 405 SER CA . 18911 1 817 . 1 1 68 68 SER CB C 13 65.264 0.05 . 1 . 731 . . 405 SER CB . 18911 1 818 . 1 1 68 68 SER N N 15 120.367 0.05 . 1 . 77 . . 405 SER N . 18911 1 819 . 1 1 69 69 PRO HA H 1 4.918 0.01 . 1 . 1290 . . 406 PRO HA . 18911 1 820 . 1 1 69 69 PRO HB2 H 1 2.228 0.01 . 2 . 1287 . . 406 PRO HB2 . 18911 1 821 . 1 1 69 69 PRO HB3 H 1 1.900 0.01 . 2 . 1289 . . 406 PRO HB3 . 18911 1 822 . 1 1 69 69 PRO HG2 H 1 2.179 0.01 . 2 . 1284 . . 406 PRO HG2 . 18911 1 823 . 1 1 69 69 PRO HG3 H 1 1.903 0.01 . 2 . 1286 . . 406 PRO HG3 . 18911 1 824 . 1 1 69 69 PRO HD2 H 1 3.652 0.01 . 2 . 555 . . 406 PRO HD2 . 18911 1 825 . 1 1 69 69 PRO HD3 H 1 3.782 0.01 . 2 . 557 . . 406 PRO HD3 . 18911 1 826 . 1 1 69 69 PRO C C 13 176.651 0.05 . 1 . 913 . . 406 PRO C . 18911 1 827 . 1 1 69 69 PRO CA C 13 62.535 0.05 . 1 . 1291 . . 406 PRO CA . 18911 1 828 . 1 1 69 69 PRO CB C 13 31.999 0.05 . 1 . 1288 . . 406 PRO CB . 18911 1 829 . 1 1 69 69 PRO CG C 13 27.388 0.05 . 1 . 1285 . . 406 PRO CG . 18911 1 830 . 1 1 69 69 PRO CD C 13 51.219 0.05 . 1 . 556 . . 406 PRO CD . 18911 1 831 . 1 1 70 70 VAL H H 1 8.647 0.01 . 1 . 115 . . 407 VAL H . 18911 1 832 . 1 1 70 70 VAL HA H 1 4.751 0.01 . 1 . 1076 . . 407 VAL HA . 18911 1 833 . 1 1 70 70 VAL HB H 1 2.808 0.01 . 1 . 1078 . . 407 VAL HB . 18911 1 834 . 1 1 70 70 VAL HG11 H 1 0.619 0.01 . 2 . 1080 . . 407 VAL HG11 . 18911 1 835 . 1 1 70 70 VAL HG12 H 1 0.619 0.01 . 2 . 1080 . . 407 VAL HG12 . 18911 1 836 . 1 1 70 70 VAL HG13 H 1 0.619 0.01 . 2 . 1080 . . 407 VAL HG13 . 18911 1 837 . 1 1 70 70 VAL HG21 H 1 1.012 0.01 . 2 . 1082 . . 407 VAL HG21 . 18911 1 838 . 1 1 70 70 VAL HG22 H 1 1.012 0.01 . 2 . 1082 . . 407 VAL HG22 . 18911 1 839 . 1 1 70 70 VAL HG23 H 1 1.012 0.01 . 2 . 1082 . . 407 VAL HG23 . 18911 1 840 . 1 1 70 70 VAL C C 13 174.718 0.05 . 1 . 258 . . 407 VAL C . 18911 1 841 . 1 1 70 70 VAL CA C 13 59.263 0.05 . 1 . 1077 . . 407 VAL CA . 18911 1 842 . 1 1 70 70 VAL CB C 13 34.127 0.05 . 1 . 1079 . . 407 VAL CB . 18911 1 843 . 1 1 70 70 VAL CG1 C 13 19.538 0.05 . 2 . 1081 . . 407 VAL CG1 . 18911 1 844 . 1 1 70 70 VAL CG2 C 13 22.449 0.05 . 2 . 1083 . . 407 VAL CG2 . 18911 1 845 . 1 1 70 70 VAL N N 15 116.267 0.05 . 1 . 116 . . 407 VAL N . 18911 1 846 . 1 1 71 71 ASN H H 1 10.489 0.01 . 1 . 201 . . 408 ASN H . 18911 1 847 . 1 1 71 71 ASN HA H 1 4.318 0.01 . 1 . 667 . . 408 ASN HA . 18911 1 848 . 1 1 71 71 ASN HB2 H 1 2.391 0.01 . 2 . 664 . . 408 ASN HB2 . 18911 1 849 . 1 1 71 71 ASN HB3 H 1 1.734 0.01 . 2 . 666 . . 408 ASN HB3 . 18911 1 850 . 1 1 71 71 ASN HD21 H 1 6.917 0.01 . 1 . 3 . . 408 ASN HD21 . 18911 1 851 . 1 1 71 71 ASN HD22 H 1 7.440 0.01 . 1 . 102 . . 408 ASN HD22 . 18911 1 852 . 1 1 71 71 ASN C C 13 177.182 0.05 . 1 . 257 . . 408 ASN C . 18911 1 853 . 1 1 71 71 ASN CA C 13 56.499 0.05 . 1 . 668 . . 408 ASN CA . 18911 1 854 . 1 1 71 71 ASN CB C 13 40.144 0.05 . 1 . 665 . . 408 ASN CB . 18911 1 855 . 1 1 71 71 ASN N N 15 124.652 0.05 . 1 . 202 . . 408 ASN N . 18911 1 856 . 1 1 71 71 ASN ND2 N 15 114.151 0.05 . 1 . 4 . . 408 ASN ND2 . 18911 1 857 . 1 1 72 72 TYR H H 1 10.280 0.01 . 1 . 212 . . 409 TYR H . 18911 1 858 . 1 1 72 72 TYR HA H 1 4.557 0.01 . 1 . 1371 . . 409 TYR HA . 18911 1 859 . 1 1 72 72 TYR HB2 H 1 2.508 0.01 . 2 . 1257 . . 409 TYR HB2 . 18911 1 860 . 1 1 72 72 TYR HB3 H 1 2.734 0.01 . 2 . 1357 . . 409 TYR HB3 . 18911 1 861 . 1 1 72 72 TYR HD1 H 1 6.955 0.01 . 3 . 1426 . . 409 TYR HD1 . 18911 1 862 . 1 1 72 72 TYR HD2 H 1 6.955 0.01 . 3 . 1427 . . 409 TYR HD2 . 18911 1 863 . 1 1 72 72 TYR HE1 H 1 6.488 0.01 . 3 . 602 . . 409 TYR HE1 . 18911 1 864 . 1 1 72 72 TYR HE2 H 1 6.488 0.01 . 3 . 603 . . 409 TYR HE2 . 18911 1 865 . 1 1 72 72 TYR C C 13 172.529 0.05 . 1 . 922 . . 409 TYR C . 18911 1 866 . 1 1 72 72 TYR CA C 13 57.098 0.05 . 1 . 1259 . . 409 TYR CA . 18911 1 867 . 1 1 72 72 TYR CB C 13 42.501 0.05 . 1 . 1258 . . 409 TYR CB . 18911 1 868 . 1 1 72 72 TYR CD1 C 13 133.092 0.05 . 3 . 1428 . . 409 TYR CD1 . 18911 1 869 . 1 1 72 72 TYR CD2 C 13 133.092 0.05 . 3 . 1429 . . 409 TYR CD2 . 18911 1 870 . 1 1 72 72 TYR CE1 C 13 117.086 0.05 . 3 . 604 . . 409 TYR CE1 . 18911 1 871 . 1 1 72 72 TYR CE2 C 13 117.086 0.05 . 3 . 605 . . 409 TYR CE2 . 18911 1 872 . 1 1 72 72 TYR N N 15 122.011 0.05 . 1 . 213 . . 409 TYR N . 18911 1 873 . 1 1 73 73 TRP H H 1 9.045 0.01 . 1 . 38 . . 410 TRP H . 18911 1 874 . 1 1 73 73 TRP HA H 1 5.710 0.01 . 1 . 466 . . 410 TRP HA . 18911 1 875 . 1 1 73 73 TRP HB2 H 1 3.060 0.01 . 2 . 1343 . . 410 TRP HB2 . 18911 1 876 . 1 1 73 73 TRP HB3 H 1 2.876 0.01 . 2 . 1345 . . 410 TRP HB3 . 18911 1 877 . 1 1 73 73 TRP HD1 H 1 7.148 0.01 . 1 . 1341 . . 410 TRP HD1 . 18911 1 878 . 1 1 73 73 TRP HE1 H 1 10.288 0.01 . 1 . 119 . . 410 TRP HE1 . 18911 1 879 . 1 1 73 73 TRP HE3 H 1 7.634 0.01 . 1 . 1407 . . 410 TRP HE3 . 18911 1 880 . 1 1 73 73 TRP HZ2 H 1 7.336 0.01 . 1 . 1348 . . 410 TRP HZ2 . 18911 1 881 . 1 1 73 73 TRP HZ3 H 1 6.942 0.01 . 1 . 1352 . . 410 TRP HZ3 . 18911 1 882 . 1 1 73 73 TRP HH2 H 1 7.686 0.01 . 1 . 1350 . . 410 TRP HH2 . 18911 1 883 . 1 1 73 73 TRP C C 13 174.185 0.05 . 1 . 923 . . 410 TRP C . 18911 1 884 . 1 1 73 73 TRP CA C 13 54.877 0.05 . 1 . 467 . . 410 TRP CA . 18911 1 885 . 1 1 73 73 TRP CB C 13 34.399 0.05 . 1 . 1344 . . 410 TRP CB . 18911 1 886 . 1 1 73 73 TRP CD1 C 13 127.624 0.05 . 1 . 1342 . . 410 TRP CD1 . 18911 1 887 . 1 1 73 73 TRP CE3 C 13 121.177 0.05 . 1 . 1408 . . 410 TRP CE3 . 18911 1 888 . 1 1 73 73 TRP CZ2 C 13 114.674 0.05 . 1 . 1349 . . 410 TRP CZ2 . 18911 1 889 . 1 1 73 73 TRP CZ3 C 13 121.150 0.05 . 1 . 1417 . . 410 TRP CZ3 . 18911 1 890 . 1 1 73 73 TRP CH2 C 13 124.060 0.05 . 1 . 1351 . . 410 TRP CH2 . 18911 1 891 . 1 1 73 73 TRP N N 15 121.987 0.05 . 1 . 39 . . 410 TRP N . 18911 1 892 . 1 1 73 73 TRP NE1 N 15 129.254 0.05 . 1 . 120 . . 410 TRP NE1 . 18911 1 893 . 1 1 74 74 MET H H 1 8.023 0.01 . 1 . 155 . . 411 MET H . 18911 1 894 . 1 1 74 74 MET HA H 1 4.991 0.01 . 1 . 472 . . 411 MET HA . 18911 1 895 . 1 1 74 74 MET HB2 H 1 1.980 0.01 . 2 . 1006 . . 411 MET HB2 . 18911 1 896 . 1 1 74 74 MET HB3 H 1 1.714 0.01 . 2 . 1370 . . 411 MET HB3 . 18911 1 897 . 1 1 74 74 MET HG2 H 1 2.316 0.01 . 2 . 1003 . . 411 MET HG2 . 18911 1 898 . 1 1 74 74 MET HG3 H 1 2.443 0.01 . 2 . 1005 . . 411 MET HG3 . 18911 1 899 . 1 1 74 74 MET HE1 H 1 1.634 0.01 . 1 . 354 . . 411 MET HE1 . 18911 1 900 . 1 1 74 74 MET HE2 H 1 1.634 0.01 . 1 . 354 . . 411 MET HE2 . 18911 1 901 . 1 1 74 74 MET HE3 H 1 1.634 0.01 . 1 . 354 . . 411 MET HE3 . 18911 1 902 . 1 1 74 74 MET CA C 13 51.671 0.05 . 1 . 473 . . 411 MET CA . 18911 1 903 . 1 1 74 74 MET CB C 13 34.967 0.05 . 1 . 1007 . . 411 MET CB . 18911 1 904 . 1 1 74 74 MET CG C 13 31.162 0.05 . 1 . 1004 . . 411 MET CG . 18911 1 905 . 1 1 74 74 MET CE C 13 15.708 0.05 . 1 . 355 . . 411 MET CE . 18911 1 906 . 1 1 74 74 MET N N 15 124.535 0.05 . 1 . 156 . . 411 MET N . 18911 1 907 . 1 1 75 75 PRO HD2 H 1 3.365 0.01 . 2 . 474 . . 412 PRO HD2 . 18911 1 908 . 1 1 75 75 PRO HD3 H 1 1.446 0.01 . 2 . 476 . . 412 PRO HD3 . 18911 1 909 . 1 1 75 75 PRO CD C 13 48.238 0.05 . 1 . 475 . . 412 PRO CD . 18911 1 910 . 1 1 76 76 ILE HA H 1 5.721 0.01 . 1 . 298 . . 413 ILE HA . 18911 1 911 . 1 1 76 76 ILE HB H 1 2.024 0.01 . 1 . 852 . . 413 ILE HB . 18911 1 912 . 1 1 76 76 ILE HG12 H 1 0.606 0.01 . 2 . 1367 . . 413 ILE HG12 . 18911 1 913 . 1 1 76 76 ILE HG13 H 1 0.349 0.01 . 2 . 1369 . . 413 ILE HG13 . 18911 1 914 . 1 1 76 76 ILE HG21 H 1 0.657 0.01 . 1 . 324 . . 413 ILE HG21 . 18911 1 915 . 1 1 76 76 ILE HG22 H 1 0.657 0.01 . 1 . 324 . . 413 ILE HG22 . 18911 1 916 . 1 1 76 76 ILE HG23 H 1 0.657 0.01 . 1 . 324 . . 413 ILE HG23 . 18911 1 917 . 1 1 76 76 ILE HD11 H 1 0.175 0.01 . 1 . 320 . . 413 ILE HD11 . 18911 1 918 . 1 1 76 76 ILE HD12 H 1 0.175 0.01 . 1 . 320 . . 413 ILE HD12 . 18911 1 919 . 1 1 76 76 ILE HD13 H 1 0.175 0.01 . 1 . 320 . . 413 ILE HD13 . 18911 1 920 . 1 1 76 76 ILE C C 13 174.258 0.05 . 1 . 272 . . 413 ILE C . 18911 1 921 . 1 1 76 76 ILE CA C 13 59.234 0.05 . 1 . 299 . . 413 ILE CA . 18911 1 922 . 1 1 76 76 ILE CB C 13 38.782 0.05 . 1 . 853 . . 413 ILE CB . 18911 1 923 . 1 1 76 76 ILE CG1 C 13 24.907 0.05 . 1 . 1368 . . 413 ILE CG1 . 18911 1 924 . 1 1 76 76 ILE CG2 C 13 17.010 0.05 . 1 . 325 . . 413 ILE CG2 . 18911 1 925 . 1 1 76 76 ILE CD1 C 13 12.563 0.05 . 1 . 321 . . 413 ILE CD1 . 18911 1 926 . 1 1 77 77 ASP H H 1 7.553 0.01 . 1 . 60 . . 414 ASP H . 18911 1 927 . 1 1 77 77 ASP HA H 1 4.701 0.01 . 1 . 706 . . 414 ASP HA . 18911 1 928 . 1 1 77 77 ASP HB2 H 1 3.094 0.01 . 2 . 704 . . 414 ASP HB2 . 18911 1 929 . 1 1 77 77 ASP HB3 H 1 2.530 0.01 . 2 . 702 . . 414 ASP HB3 . 18911 1 930 . 1 1 77 77 ASP CA C 13 53.067 0.05 . 1 . 705 . . 414 ASP CA . 18911 1 931 . 1 1 77 77 ASP CB C 13 44.504 0.05 . 1 . 703 . . 414 ASP CB . 18911 1 932 . 1 1 77 77 ASP N N 15 120.238 0.05 . 1 . 61 . . 414 ASP N . 18911 1 933 . 1 1 78 78 TRP HB2 H 1 3.288 0.01 . 2 . 1388 . . 415 TRP HB2 . 18911 1 934 . 1 1 78 78 TRP HB3 H 1 3.179 0.01 . 2 . 1390 . . 415 TRP HB3 . 18911 1 935 . 1 1 78 78 TRP HD1 H 1 7.059 0.01 . 1 . 1372 . . 415 TRP HD1 . 18911 1 936 . 1 1 78 78 TRP HE3 H 1 7.359 0.01 . 1 . 1380 . . 415 TRP HE3 . 18911 1 937 . 1 1 78 78 TRP HZ2 H 1 7.110 0.01 . 1 . 1374 . . 415 TRP HZ2 . 18911 1 938 . 1 1 78 78 TRP HZ3 H 1 6.732 0.01 . 1 . 1376 . . 415 TRP HZ3 . 18911 1 939 . 1 1 78 78 TRP HH2 H 1 6.956 0.01 . 1 . 1378 . . 415 TRP HH2 . 18911 1 940 . 1 1 78 78 TRP CB C 13 28.286 0.05 . 1 . 1389 . . 415 TRP CB . 18911 1 941 . 1 1 78 78 TRP CD1 C 13 126.943 0.05 . 1 . 1373 . . 415 TRP CD1 . 18911 1 942 . 1 1 78 78 TRP CE3 C 13 120.303 0.05 . 1 . 1381 . . 415 TRP CE3 . 18911 1 943 . 1 1 78 78 TRP CZ2 C 13 114.413 0.05 . 1 . 1375 . . 415 TRP CZ2 . 18911 1 944 . 1 1 78 78 TRP CZ3 C 13 121.907 0.05 . 1 . 1377 . . 415 TRP CZ3 . 18911 1 945 . 1 1 78 78 TRP CH2 C 13 124.334 0.05 . 1 . 1379 . . 415 TRP CH2 . 18911 1 946 . 1 1 79 79 THR H H 1 7.991 0.01 . 1 . 241 . . 416 THR H . 18911 1 947 . 1 1 79 79 THR HB H 1 4.379 0.01 . 1 . 1045 . . 416 THR HB . 18911 1 948 . 1 1 79 79 THR HG21 H 1 0.863 0.01 . 1 . 1047 . . 416 THR HG21 . 18911 1 949 . 1 1 79 79 THR HG22 H 1 0.863 0.01 . 1 . 1047 . . 416 THR HG22 . 18911 1 950 . 1 1 79 79 THR HG23 H 1 0.863 0.01 . 1 . 1047 . . 416 THR HG23 . 18911 1 951 . 1 1 79 79 THR C C 13 174.807 0.05 . 1 . 938 . . 416 THR C . 18911 1 952 . 1 1 79 79 THR CB C 13 70.357 0.05 . 1 . 1046 . . 416 THR CB . 18911 1 953 . 1 1 79 79 THR CG2 C 13 20.706 0.05 . 1 . 1118 . . 416 THR CG2 . 18911 1 954 . 1 1 79 79 THR N N 15 110.536 0.05 . 1 . 242 . . 416 THR N . 18911 1 955 . 1 1 80 80 GLY H H 1 7.639 0.01 . 1 . 204 . . 417 GLY H . 18911 1 956 . 1 1 80 80 GLY HA2 H 1 3.839 0.01 . 2 . 1362 . . 417 GLY HA2 . 18911 1 957 . 1 1 80 80 GLY HA3 H 1 4.761 0.01 . 2 . 1364 . . 417 GLY HA3 . 18911 1 958 . 1 1 80 80 GLY CA C 13 45.487 0.05 . 1 . 1363 . . 417 GLY CA . 18911 1 959 . 1 1 80 80 GLY N N 15 108.216 0.05 . 1 . 205 . . 417 GLY N . 18911 1 960 . 1 1 81 81 VAL HA H 1 3.722 0.01 . 1 . 1335 . . 418 VAL HA . 18911 1 961 . 1 1 81 81 VAL HB H 1 1.602 0.01 . 1 . 1122 . . 418 VAL HB . 18911 1 962 . 1 1 81 81 VAL HG11 H 1 0.757 0.01 . 2 . 1124 . . 418 VAL HG11 . 18911 1 963 . 1 1 81 81 VAL HG12 H 1 0.757 0.01 . 2 . 1124 . . 418 VAL HG12 . 18911 1 964 . 1 1 81 81 VAL HG13 H 1 0.757 0.01 . 2 . 1124 . . 418 VAL HG13 . 18911 1 965 . 1 1 81 81 VAL HG21 H 1 0.587 0.01 . 2 . 1126 . . 418 VAL HG21 . 18911 1 966 . 1 1 81 81 VAL HG22 H 1 0.587 0.01 . 2 . 1126 . . 418 VAL HG22 . 18911 1 967 . 1 1 81 81 VAL HG23 H 1 0.587 0.01 . 2 . 1126 . . 418 VAL HG23 . 18911 1 968 . 1 1 81 81 VAL CA C 13 64.709 0.05 . 1 . 1336 . . 418 VAL CA . 18911 1 969 . 1 1 81 81 VAL CB C 13 31.422 0.05 . 1 . 1123 . . 418 VAL CB . 18911 1 970 . 1 1 81 81 VAL CG1 C 13 22.225 0.05 . 2 . 1125 . . 418 VAL CG1 . 18911 1 971 . 1 1 81 81 VAL CG2 C 13 21.368 0.05 . 2 . 1127 . . 418 VAL CG2 . 18911 1 972 . 1 1 82 82 GLY H H 1 6.940 0.01 . 1 . 131 . . 419 GLY H . 18911 1 973 . 1 1 82 82 GLY HA2 H 1 3.671 0.01 . 2 . 817 . . 419 GLY HA2 . 18911 1 974 . 1 1 82 82 GLY HA3 H 1 4.188 0.01 . 2 . 819 . . 419 GLY HA3 . 18911 1 975 . 1 1 82 82 GLY C C 13 170.275 0.05 . 1 . 924 . . 419 GLY C . 18911 1 976 . 1 1 82 82 GLY CA C 13 46.555 0.05 . 1 . 818 . . 419 GLY CA . 18911 1 977 . 1 1 82 82 GLY N N 15 112.774 0.05 . 1 . 132 . . 419 GLY N . 18911 1 978 . 1 1 83 83 ILE H H 1 8.219 0.01 . 1 . 26 . . 420 ILE H . 18911 1 979 . 1 1 83 83 ILE HA H 1 4.607 0.01 . 1 . 861 . . 420 ILE HA . 18911 1 980 . 1 1 83 83 ILE HB H 1 1.472 0.01 . 1 . 859 . . 420 ILE HB . 18911 1 981 . 1 1 83 83 ILE HG12 H 1 1.494 0.01 . 2 . 856 . . 420 ILE HG12 . 18911 1 982 . 1 1 83 83 ILE HG13 H 1 0.680 0.01 . 2 . 858 . . 420 ILE HG13 . 18911 1 983 . 1 1 83 83 ILE HG21 H 1 0.719 0.01 . 1 . 326 . . 420 ILE HG21 . 18911 1 984 . 1 1 83 83 ILE HG22 H 1 0.719 0.01 . 1 . 326 . . 420 ILE HG22 . 18911 1 985 . 1 1 83 83 ILE HG23 H 1 0.719 0.01 . 1 . 326 . . 420 ILE HG23 . 18911 1 986 . 1 1 83 83 ILE HD11 H 1 0.646 0.01 . 1 . 854 . . 420 ILE HD11 . 18911 1 987 . 1 1 83 83 ILE HD12 H 1 0.646 0.01 . 1 . 854 . . 420 ILE HD12 . 18911 1 988 . 1 1 83 83 ILE HD13 H 1 0.646 0.01 . 1 . 854 . . 420 ILE HD13 . 18911 1 989 . 1 1 83 83 ILE C C 13 173.933 0.05 . 1 . 925 . . 420 ILE C . 18911 1 990 . 1 1 83 83 ILE CA C 13 60.690 0.05 . 1 . 862 . . 420 ILE CA . 18911 1 991 . 1 1 83 83 ILE CB C 13 41.467 0.05 . 1 . 860 . . 420 ILE CB . 18911 1 992 . 1 1 83 83 ILE CG1 C 13 28.131 0.05 . 1 . 857 . . 420 ILE CG1 . 18911 1 993 . 1 1 83 83 ILE CG2 C 13 18.009 0.05 . 1 . 327 . . 420 ILE CG2 . 18911 1 994 . 1 1 83 83 ILE CD1 C 13 13.513 0.05 . 1 . 855 . . 420 ILE CD1 . 18911 1 995 . 1 1 83 83 ILE N N 15 122.849 0.05 . 1 . 27 . . 420 ILE N . 18911 1 996 . 1 1 84 84 HIS H H 1 8.050 0.01 . 1 . 193 . . 421 HIS H . 18911 1 997 . 1 1 84 84 HIS HA H 1 5.595 0.01 . 1 . 296 . . 421 HIS HA . 18911 1 998 . 1 1 84 84 HIS HB2 H 1 4.001 0.01 . 2 . 377 . . 421 HIS HB2 . 18911 1 999 . 1 1 84 84 HIS HB3 H 1 3.731 0.01 . 2 . 379 . . 421 HIS HB3 . 18911 1 1000 . 1 1 84 84 HIS HD1 H 1 11.444 0.01 . 1 . 594 . . 421 HIS HD1 . 18911 1 1001 . 1 1 84 84 HIS HD2 H 1 6.777 0.01 . 1 . 592 . . 421 HIS HD2 . 18911 1 1002 . 1 1 84 84 HIS HE1 H 1 7.774 0.01 . 1 . 586 . . 421 HIS HE1 . 18911 1 1003 . 1 1 84 84 HIS C C 13 173.592 0.05 . 1 . 256 . . 421 HIS C . 18911 1 1004 . 1 1 84 84 HIS CA C 13 55.552 0.05 . 1 . 297 . . 421 HIS CA . 18911 1 1005 . 1 1 84 84 HIS CB C 13 33.379 0.05 . 1 . 378 . . 421 HIS CB . 18911 1 1006 . 1 1 84 84 HIS CD2 C 13 129.326 0.05 . 1 . 593 . . 421 HIS CD2 . 18911 1 1007 . 1 1 84 84 HIS CE1 C 13 138.247 0.05 . 1 . 587 . . 421 HIS CE1 . 18911 1 1008 . 1 1 84 84 HIS N N 15 120.230 0.05 . 1 . 194 . . 421 HIS N . 18911 1 1009 . 1 1 84 84 HIS ND1 N 15 171.957 0.05 . 1 . 595 . . 421 HIS ND1 . 18911 1 1010 . 1 1 85 85 ASP H H 1 10.289 0.01 . 1 . 74 . . 422 ASP H . 18911 1 1011 . 1 1 85 85 ASP HA H 1 5.151 0.01 . 1 . 710 . . 422 ASP HA . 18911 1 1012 . 1 1 85 85 ASP HB2 H 1 2.665 0.01 . 2 . 707 . . 422 ASP HB2 . 18911 1 1013 . 1 1 85 85 ASP HB3 H 1 2.353 0.01 . 2 . 709 . . 422 ASP HB3 . 18911 1 1014 . 1 1 85 85 ASP C C 13 178.522 0.05 . 1 . 926 . . 422 ASP C . 18911 1 1015 . 1 1 85 85 ASP CA C 13 52.067 0.05 . 1 . 711 . . 422 ASP CA . 18911 1 1016 . 1 1 85 85 ASP CB C 13 42.070 0.05 . 1 . 708 . . 422 ASP CB . 18911 1 1017 . 1 1 85 85 ASP N N 15 115.564 0.05 . 1 . 75 . . 422 ASP N . 18911 1 1018 . 1 1 86 86 SER H H 1 8.046 0.01 . 1 . 206 . . 423 SER H . 18911 1 1019 . 1 1 86 86 SER HA H 1 3.616 0.01 . 1 . 416 . . 423 SER HA . 18911 1 1020 . 1 1 86 86 SER HB2 H 1 2.351 0.01 . 2 . 312 . . 423 SER HB2 . 18911 1 1021 . 1 1 86 86 SER HB3 H 1 2.240 0.01 . 2 . 314 . . 423 SER HB3 . 18911 1 1022 . 1 1 86 86 SER C C 13 175.489 0.05 . 1 . 927 . . 423 SER C . 18911 1 1023 . 1 1 86 86 SER CA C 13 52.798 0.05 . 1 . 417 . . 423 SER CA . 18911 1 1024 . 1 1 86 86 SER CB C 13 64.202 0.05 . 1 . 313 . . 423 SER CB . 18911 1 1025 . 1 1 86 86 SER N N 15 112.847 0.05 . 1 . 207 . . 423 SER N . 18911 1 1026 . 1 1 87 87 ASP H H 1 9.673 0.01 . 1 . 24 . . 424 ASP H . 18911 1 1027 . 1 1 87 87 ASP HA H 1 4.188 0.01 . 1 . 458 . . 424 ASP HA . 18911 1 1028 . 1 1 87 87 ASP HB2 H 1 2.958 0.01 . 2 . 712 . . 424 ASP HB2 . 18911 1 1029 . 1 1 87 87 ASP HB3 H 1 2.721 0.01 . 2 . 714 . . 424 ASP HB3 . 18911 1 1030 . 1 1 87 87 ASP CA C 13 56.481 0.05 . 1 . 459 . . 424 ASP CA . 18911 1 1031 . 1 1 87 87 ASP CB C 13 40.244 0.05 . 1 . 713 . . 424 ASP CB . 18911 1 1032 . 1 1 87 87 ASP N N 15 126.453 0.05 . 1 . 25 . . 424 ASP N . 18911 1 1033 . 1 1 88 88 TRP H H 1 7.005 0.01 . 1 . 70 . . 425 TRP H . 18911 1 1034 . 1 1 88 88 TRP HA H 1 4.642 0.01 . 1 . 531 . . 425 TRP HA . 18911 1 1035 . 1 1 88 88 TRP HB2 H 1 3.327 0.01 . 2 . 1143 . . 425 TRP HB2 . 18911 1 1036 . 1 1 88 88 TRP HB3 H 1 3.453 0.01 . 2 . 1145 . . 425 TRP HB3 . 18911 1 1037 . 1 1 88 88 TRP HD1 H 1 7.036 0.01 . 1 . 1141 . . 425 TRP HD1 . 18911 1 1038 . 1 1 88 88 TRP HE1 H 1 10.769 0.01 . 1 . 94 . . 425 TRP HE1 . 18911 1 1039 . 1 1 88 88 TRP HE3 H 1 8.024 0.01 . 1 . 1146 . . 425 TRP HE3 . 18911 1 1040 . 1 1 88 88 TRP HZ2 H 1 7.735 0.01 . 1 . 1152 . . 425 TRP HZ2 . 18911 1 1041 . 1 1 88 88 TRP HZ3 H 1 7.479 0.01 . 1 . 1148 . . 425 TRP HZ3 . 18911 1 1042 . 1 1 88 88 TRP HH2 H 1 7.058 0.01 . 1 . 1150 . . 425 TRP HH2 . 18911 1 1043 . 1 1 88 88 TRP C C 13 175.898 0.05 . 1 . 928 . . 425 TRP C . 18911 1 1044 . 1 1 88 88 TRP CA C 13 58.198 0.05 . 1 . 532 . . 425 TRP CA . 18911 1 1045 . 1 1 88 88 TRP CB C 13 28.005 0.05 . 1 . 1144 . . 425 TRP CB . 18911 1 1046 . 1 1 88 88 TRP CD1 C 13 127.048 0.05 . 1 . 1142 . . 425 TRP CD1 . 18911 1 1047 . 1 1 88 88 TRP CE3 C 13 120.771 0.05 . 1 . 1147 . . 425 TRP CE3 . 18911 1 1048 . 1 1 88 88 TRP CZ2 C 13 114.487 0.05 . 1 . 1153 . . 425 TRP CZ2 . 18911 1 1049 . 1 1 88 88 TRP CZ3 C 13 123.690 0.05 . 1 . 1149 . . 425 TRP CZ3 . 18911 1 1050 . 1 1 88 88 TRP CH2 C 13 124.886 0.05 . 1 . 1151 . . 425 TRP CH2 . 18911 1 1051 . 1 1 88 88 TRP N N 15 113.644 0.05 . 1 . 71 . . 425 TRP N . 18911 1 1052 . 1 1 88 88 TRP NE1 N 15 132.027 0.05 . 1 . 95 . . 425 TRP NE1 . 18911 1 1053 . 1 1 89 89 GLN H H 1 7.156 0.01 . 1 . 66 . . 426 GLN H . 18911 1 1054 . 1 1 89 89 GLN HA H 1 5.167 0.01 . 1 . 680 . . 426 GLN HA . 18911 1 1055 . 1 1 89 89 GLN HB2 H 1 1.607 0.01 . 2 . 677 . . 426 GLN HB2 . 18911 1 1056 . 1 1 89 89 GLN HB3 H 1 1.201 0.01 . 2 . 679 . . 426 GLN HB3 . 18911 1 1057 . 1 1 89 89 GLN HE21 H 1 7.604 0.01 . 1 . 265 . . 426 GLN HE21 . 18911 1 1058 . 1 1 89 89 GLN HE22 H 1 7.156 0.01 . 1 . 54 . . 426 GLN HE22 . 18911 1 1059 . 1 1 89 89 GLN CA C 13 51.991 0.05 . 1 . 681 . . 426 GLN CA . 18911 1 1060 . 1 1 89 89 GLN CB C 13 27.424 0.05 . 1 . 678 . . 426 GLN CB . 18911 1 1061 . 1 1 89 89 GLN N N 15 123.116 0.05 . 1 . 67 . . 426 GLN N . 18911 1 1062 . 1 1 89 89 GLN NE2 N 15 110.611 0.05 . 1 . 55 . . 426 GLN NE2 . 18911 1 1063 . 1 1 90 90 PRO HA H 1 4.488 0.01 . 1 . 1292 . . 427 PRO HA . 18911 1 1064 . 1 1 90 90 PRO HB2 H 1 2.298 0.01 . 2 . 1294 . . 427 PRO HB2 . 18911 1 1065 . 1 1 90 90 PRO HB3 H 1 1.998 0.01 . 2 . 1296 . . 427 PRO HB3 . 18911 1 1066 . 1 1 90 90 PRO HG2 H 1 2.075 0.01 . 2 . 1297 . . 427 PRO HG2 . 18911 1 1067 . 1 1 90 90 PRO HG3 H 1 1.956 0.01 . 2 . 1299 . . 427 PRO HG3 . 18911 1 1068 . 1 1 90 90 PRO HD2 H 1 4.088 0.01 . 2 . 537 . . 427 PRO HD2 . 18911 1 1069 . 1 1 90 90 PRO HD3 H 1 4.003 0.01 . 2 . 539 . . 427 PRO HD3 . 18911 1 1070 . 1 1 90 90 PRO C C 13 176.654 0.05 . 1 . 929 . . 427 PRO C . 18911 1 1071 . 1 1 90 90 PRO CA C 13 63.577 0.05 . 1 . 1293 . . 427 PRO CA . 18911 1 1072 . 1 1 90 90 PRO CB C 13 32.543 0.05 . 1 . 1295 . . 427 PRO CB . 18911 1 1073 . 1 1 90 90 PRO CG C 13 26.896 0.05 . 1 . 1298 . . 427 PRO CG . 18911 1 1074 . 1 1 90 90 PRO CD C 13 51.229 0.05 . 1 . 538 . . 427 PRO CD . 18911 1 1075 . 1 1 91 91 GLU H H 1 7.016 0.01 . 1 . 42 . . 428 GLU H . 18911 1 1076 . 1 1 91 91 GLU HA H 1 4.546 0.01 . 1 . 783 . . 428 GLU HA . 18911 1 1077 . 1 1 91 91 GLU HB2 H 1 1.953 0.01 . 2 . 777 . . 428 GLU HB2 . 18911 1 1078 . 1 1 91 91 GLU HB3 H 1 1.646 0.01 . 2 . 779 . . 428 GLU HB3 . 18911 1 1079 . 1 1 91 91 GLU HG2 H 1 2.214 0.01 . 2 . 780 . . 428 GLU HG2 . 18911 1 1080 . 1 1 91 91 GLU HG3 H 1 2.124 0.01 . 2 . 782 . . 428 GLU HG3 . 18911 1 1081 . 1 1 91 91 GLU C C 13 172.794 0.05 . 1 . 930 . . 428 GLU C . 18911 1 1082 . 1 1 91 91 GLU CA C 13 54.773 0.05 . 1 . 784 . . 428 GLU CA . 18911 1 1083 . 1 1 91 91 GLU CB C 13 34.568 0.05 . 1 . 778 . . 428 GLU CB . 18911 1 1084 . 1 1 91 91 GLU CG C 13 36.553 0.05 . 1 . 781 . . 428 GLU CG . 18911 1 1085 . 1 1 91 91 GLU N N 15 115.846 0.05 . 1 . 43 . . 428 GLU N . 18911 1 1086 . 1 1 92 92 TYR H H 1 8.624 0.01 . 1 . 103 . . 429 TYR H . 18911 1 1087 . 1 1 92 92 TYR HA H 1 4.439 0.01 . 1 . 828 . . 429 TYR HA . 18911 1 1088 . 1 1 92 92 TYR HB2 H 1 2.563 0.01 . 2 . 398 . . 429 TYR HB2 . 18911 1 1089 . 1 1 92 92 TYR HB3 H 1 2.310 0.01 . 2 . 400 . . 429 TYR HB3 . 18911 1 1090 . 1 1 92 92 TYR HD1 H 1 6.756 0.01 . 3 . 620 . . 429 TYR HD1 . 18911 1 1091 . 1 1 92 92 TYR HD2 H 1 6.756 0.01 . 3 . 621 . . 429 TYR HD2 . 18911 1 1092 . 1 1 92 92 TYR HE1 H 1 6.726 0.01 . 3 . 1430 . . 429 TYR HE1 . 18911 1 1093 . 1 1 92 92 TYR HE2 H 1 6.726 0.01 . 3 . 1431 . . 429 TYR HE2 . 18911 1 1094 . 1 1 92 92 TYR C C 13 175.062 0.05 . 1 . 254 . . 429 TYR C . 18911 1 1095 . 1 1 92 92 TYR CA C 13 56.416 0.05 . 1 . 829 . . 429 TYR CA . 18911 1 1096 . 1 1 92 92 TYR CB C 13 43.287 0.05 . 1 . 399 . . 429 TYR CB . 18911 1 1097 . 1 1 92 92 TYR CD1 C 13 132.792 0.05 . 3 . 622 . . 429 TYR CD1 . 18911 1 1098 . 1 1 92 92 TYR CD2 C 13 132.792 0.05 . 3 . 623 . . 429 TYR CD2 . 18911 1 1099 . 1 1 92 92 TYR CE1 C 13 118.200 0.05 . 3 . 1432 . . 429 TYR CE1 . 18911 1 1100 . 1 1 92 92 TYR CE2 C 13 118.200 0.05 . 3 . 1433 . . 429 TYR CE2 . 18911 1 1101 . 1 1 92 92 TYR N N 15 118.016 0.05 . 1 . 104 . . 429 TYR N . 18911 1 1102 . 1 1 93 93 GLY H H 1 7.964 0.01 . 1 . 92 . . 430 GLY H . 18911 1 1103 . 1 1 93 93 GLY HA2 H 1 4.476 0.01 . 2 . 802 . . 430 GLY HA2 . 18911 1 1104 . 1 1 93 93 GLY HA3 H 1 4.392 0.01 . 2 . 804 . . 430 GLY HA3 . 18911 1 1105 . 1 1 93 93 GLY C C 13 174.526 0.05 . 1 . 931 . . 430 GLY C . 18911 1 1106 . 1 1 93 93 GLY CA C 13 44.623 0.05 . 1 . 803 . . 430 GLY CA . 18911 1 1107 . 1 1 93 93 GLY N N 15 106.417 0.05 . 1 . 93 . . 430 GLY N . 18911 1 1108 . 1 1 94 94 GLY H H 1 8.644 0.01 . 1 . 96 . . 431 GLY H . 18911 1 1109 . 1 1 94 94 GLY HA2 H 1 3.971 0.01 . 2 . 410 . . 431 GLY HA2 . 18911 1 1110 . 1 1 94 94 GLY HA3 H 1 3.865 0.01 . 2 . 412 . . 431 GLY HA3 . 18911 1 1111 . 1 1 94 94 GLY C C 13 173.879 0.05 . 1 . 932 . . 431 GLY C . 18911 1 1112 . 1 1 94 94 GLY CA C 13 47.352 0.05 . 1 . 411 . . 431 GLY CA . 18911 1 1113 . 1 1 94 94 GLY N N 15 108.225 0.05 . 1 . 97 . . 431 GLY N . 18911 1 1114 . 1 1 95 95 ASP H H 1 8.529 0.01 . 1 . 153 . . 432 ASP H . 18911 1 1115 . 1 1 95 95 ASP HA H 1 5.156 0.01 . 1 . 715 . . 432 ASP HA . 18911 1 1116 . 1 1 95 95 ASP HB2 H 1 2.713 0.01 . 2 . 717 . . 432 ASP HB2 . 18911 1 1117 . 1 1 95 95 ASP HB3 H 1 2.595 0.01 . 2 . 719 . . 432 ASP HB3 . 18911 1 1118 . 1 1 95 95 ASP C C 13 178.804 0.05 . 1 . 933 . . 432 ASP C . 18911 1 1119 . 1 1 95 95 ASP CA C 13 52.476 0.05 . 1 . 716 . . 432 ASP CA . 18911 1 1120 . 1 1 95 95 ASP CB C 13 40.650 0.05 . 1 . 718 . . 432 ASP CB . 18911 1 1121 . 1 1 95 95 ASP N N 15 123.507 0.05 . 1 . 154 . . 432 ASP N . 18911 1 1122 . 1 1 96 96 LEU H H 1 7.943 0.01 . 1 . 199 . . 433 LEU H . 18911 1 1123 . 1 1 96 96 LEU HA H 1 3.875 0.01 . 1 . 454 . . 433 LEU HA . 18911 1 1124 . 1 1 96 96 LEU HB2 H 1 1.119 0.01 . 2 . 427 . . 433 LEU HB2 . 18911 1 1125 . 1 1 96 96 LEU HB3 H 1 2.098 0.01 . 2 . 429 . . 433 LEU HB3 . 18911 1 1126 . 1 1 96 96 LEU HG H 1 1.721 0.01 . 1 . 980 . . 433 LEU HG . 18911 1 1127 . 1 1 96 96 LEU HD11 H 1 0.721 0.01 . 2 . 370 . . 433 LEU HD11 . 18911 1 1128 . 1 1 96 96 LEU HD12 H 1 0.721 0.01 . 2 . 370 . . 433 LEU HD12 . 18911 1 1129 . 1 1 96 96 LEU HD13 H 1 0.721 0.01 . 2 . 370 . . 433 LEU HD13 . 18911 1 1130 . 1 1 96 96 LEU HD21 H 1 0.619 0.01 . 2 . 978 . . 433 LEU HD21 . 18911 1 1131 . 1 1 96 96 LEU HD22 H 1 0.619 0.01 . 2 . 978 . . 433 LEU HD22 . 18911 1 1132 . 1 1 96 96 LEU HD23 H 1 0.619 0.01 . 2 . 978 . . 433 LEU HD23 . 18911 1 1133 . 1 1 96 96 LEU C C 13 178.786 0.05 . 1 . 934 . . 433 LEU C . 18911 1 1134 . 1 1 96 96 LEU CA C 13 58.364 0.05 . 1 . 455 . . 433 LEU CA . 18911 1 1135 . 1 1 96 96 LEU CB C 13 40.625 0.05 . 1 . 428 . . 433 LEU CB . 18911 1 1136 . 1 1 96 96 LEU CG C 13 27.139 0.05 . 1 . 981 . . 433 LEU CG . 18911 1 1137 . 1 1 96 96 LEU CD1 C 13 22.365 0.05 . 2 . 371 . . 433 LEU CD1 . 18911 1 1138 . 1 1 96 96 LEU CD2 C 13 25.928 0.05 . 2 . 979 . . 433 LEU CD2 . 18911 1 1139 . 1 1 96 96 LEU N N 15 123.877 0.05 . 1 . 200 . . 433 LEU N . 18911 1 1140 . 1 1 97 97 TRP H H 1 9.569 0.01 . 1 . 50 . . 434 TRP H . 18911 1 1141 . 1 1 97 97 TRP HA H 1 3.743 0.01 . 1 . 448 . . 434 TRP HA . 18911 1 1142 . 1 1 97 97 TRP HB2 H 1 3.210 0.01 . 2 . 577 . . 434 TRP HB2 . 18911 1 1143 . 1 1 97 97 TRP HB3 H 1 3.089 0.01 . 2 . 579 . . 434 TRP HB3 . 18911 1 1144 . 1 1 97 97 TRP HD1 H 1 7.457 0.01 . 1 . 1323 . . 434 TRP HD1 . 18911 1 1145 . 1 1 97 97 TRP HE1 H 1 10.653 0.01 . 1 . 179 . . 434 TRP HE1 . 18911 1 1146 . 1 1 97 97 TRP HE3 H 1 6.859 0.01 . 1 . 1333 . . 434 TRP HE3 . 18911 1 1147 . 1 1 97 97 TRP HZ2 H 1 7.460 0.01 . 1 . 1327 . . 434 TRP HZ2 . 18911 1 1148 . 1 1 97 97 TRP HZ3 H 1 7.987 0.01 . 1 . 1424 . . 434 TRP HZ3 . 18911 1 1149 . 1 1 97 97 TRP HH2 H 1 7.203 0.01 . 1 . 1325 . . 434 TRP HH2 . 18911 1 1150 . 1 1 97 97 TRP C C 13 176.005 0.05 . 1 . 935 . . 434 TRP C . 18911 1 1151 . 1 1 97 97 TRP CA C 13 58.282 0.05 . 1 . 449 . . 434 TRP CA . 18911 1 1152 . 1 1 97 97 TRP CB C 13 26.561 0.05 . 1 . 578 . . 434 TRP CB . 18911 1 1153 . 1 1 97 97 TRP CD1 C 13 126.700 0.05 . 1 . 1324 . . 434 TRP CD1 . 18911 1 1154 . 1 1 97 97 TRP CE3 C 13 121.747 0.05 . 1 . 1334 . . 434 TRP CE3 . 18911 1 1155 . 1 1 97 97 TRP CZ2 C 13 114.232 0.05 . 1 . 1328 . . 434 TRP CZ2 . 18911 1 1156 . 1 1 97 97 TRP CZ3 C 13 121.767 0.05 . 1 . 1425 . . 434 TRP CZ3 . 18911 1 1157 . 1 1 97 97 TRP CH2 C 13 124.068 0.05 . 1 . 1326 . . 434 TRP CH2 . 18911 1 1158 . 1 1 97 97 TRP N N 15 121.142 0.05 . 1 . 51 . . 434 TRP N . 18911 1 1159 . 1 1 97 97 TRP NE1 N 15 129.148 0.05 . 1 . 180 . . 434 TRP NE1 . 18911 1 1160 . 1 1 98 98 LYS H H 1 6.523 0.01 . 1 . 22 . . 435 LYS H . 18911 1 1161 . 1 1 98 98 LYS HA H 1 3.098 0.01 . 1 . 420 . . 435 LYS HA . 18911 1 1162 . 1 1 98 98 LYS HB2 H 1 1.431 0.01 . 2 . 1214 . . 435 LYS HB2 . 18911 1 1163 . 1 1 98 98 LYS HB3 H 1 1.400 0.01 . 2 . 1216 . . 435 LYS HB3 . 18911 1 1164 . 1 1 98 98 LYS HG2 H 1 -0.181 0.01 . 2 . 1217 . . 435 LYS HG2 . 18911 1 1165 . 1 1 98 98 LYS HG3 H 1 -0.331 0.01 . 2 . 1219 . . 435 LYS HG3 . 18911 1 1166 . 1 1 98 98 LYS HD2 H 1 1.244 0.01 . 2 . 1220 . . 435 LYS HD2 . 18911 1 1167 . 1 1 98 98 LYS HD3 H 1 1.259 0.01 . 2 . 1222 . . 435 LYS HD3 . 18911 1 1168 . 1 1 98 98 LYS HE2 H 1 2.734 0.01 . 2 . 1225 . . 435 LYS HE2 . 18911 1 1169 . 1 1 98 98 LYS HE3 H 1 2.746 0.01 . 2 . 1223 . . 435 LYS HE3 . 18911 1 1170 . 1 1 98 98 LYS C C 13 177.620 0.05 . 1 . 248 . . 435 LYS C . 18911 1 1171 . 1 1 98 98 LYS CA C 13 59.531 0.05 . 1 . 421 . . 435 LYS CA . 18911 1 1172 . 1 1 98 98 LYS CB C 13 32.312 0.05 . 1 . 1215 . . 435 LYS CB . 18911 1 1173 . 1 1 98 98 LYS CG C 13 24.950 0.05 . 1 . 1218 . . 435 LYS CG . 18911 1 1174 . 1 1 98 98 LYS CD C 13 29.555 0.05 . 1 . 1221 . . 435 LYS CD . 18911 1 1175 . 1 1 98 98 LYS CE C 13 42.180 0.05 . 1 . 1224 . . 435 LYS CE . 18911 1 1176 . 1 1 98 98 LYS N N 15 116.880 0.05 . 1 . 23 . . 435 LYS N . 18911 1 1177 . 1 1 99 99 THR H H 1 7.388 0.01 . 1 . 13 . . 436 THR H . 18911 1 1178 . 1 1 99 99 THR HA H 1 4.486 0.01 . 1 . 1035 . . 436 THR HA . 18911 1 1179 . 1 1 99 99 THR HB H 1 4.152 0.01 . 1 . 513 . . 436 THR HB . 18911 1 1180 . 1 1 99 99 THR HG21 H 1 1.079 0.01 . 1 . 1037 . . 436 THR HG21 . 18911 1 1181 . 1 1 99 99 THR HG22 H 1 1.079 0.01 . 1 . 1037 . . 436 THR HG22 . 18911 1 1182 . 1 1 99 99 THR HG23 H 1 1.079 0.01 . 1 . 1037 . . 436 THR HG23 . 18911 1 1183 . 1 1 99 99 THR C C 13 175.925 0.05 . 1 . 936 . . 436 THR C . 18911 1 1184 . 1 1 99 99 THR CA C 13 61.840 0.05 . 1 . 1036 . . 436 THR CA . 18911 1 1185 . 1 1 99 99 THR CB C 13 70.739 0.05 . 1 . 514 . . 436 THR CB . 18911 1 1186 . 1 1 99 99 THR CG2 C 13 21.964 0.05 . 1 . 1038 . . 436 THR CG2 . 18911 1 1187 . 1 1 99 99 THR N N 15 104.550 0.05 . 1 . 14 . . 436 THR N . 18911 1 1188 . 1 1 100 100 ARG H H 1 8.898 0.01 . 1 . 147 . . 437 ARG H . 18911 1 1189 . 1 1 100 100 ARG HA H 1 4.773 0.01 . 1 . 575 . . 437 ARG HA . 18911 1 1190 . 1 1 100 100 ARG HB2 H 1 2.282 0.01 . 2 . 569 . . 437 ARG HB2 . 18911 1 1191 . 1 1 100 100 ARG HB3 H 1 1.483 0.01 . 2 . 571 . . 437 ARG HB3 . 18911 1 1192 . 1 1 100 100 ARG HG2 H 1 1.667 0.01 . 2 . 572 . . 437 ARG HG2 . 18911 1 1193 . 1 1 100 100 ARG HG3 H 1 1.654 0.01 . 2 . 574 . . 437 ARG HG3 . 18911 1 1194 . 1 1 100 100 ARG HD2 H 1 3.221 0.01 . 2 . 404 . . 437 ARG HD2 . 18911 1 1195 . 1 1 100 100 ARG HD3 H 1 3.104 0.01 . 2 . 406 . . 437 ARG HD3 . 18911 1 1196 . 1 1 100 100 ARG HE H 1 7.191 0.01 . 1 . 275 . . 437 ARG HE . 18911 1 1197 . 1 1 100 100 ARG C C 13 176.257 0.05 . 1 . 249 . . 437 ARG C . 18911 1 1198 . 1 1 100 100 ARG CA C 13 54.778 0.05 . 1 . 576 . . 437 ARG CA . 18911 1 1199 . 1 1 100 100 ARG CB C 13 30.959 0.05 . 1 . 570 . . 437 ARG CB . 18911 1 1200 . 1 1 100 100 ARG CG C 13 26.333 0.05 . 1 . 573 . . 437 ARG CG . 18911 1 1201 . 1 1 100 100 ARG CD C 13 44.373 0.05 . 1 . 405 . . 437 ARG CD . 18911 1 1202 . 1 1 100 100 ARG N N 15 121.815 0.05 . 1 . 148 . . 437 ARG N . 18911 1 1203 . 1 1 100 100 ARG NE N 15 85.144 0.05 . 1 . 276 . . 437 ARG NE . 18911 1 1204 . 1 1 101 101 GLY H H 1 7.197 0.01 . 1 . 214 . . 438 GLY H . 18911 1 1205 . 1 1 101 101 GLY HA2 H 1 4.337 0.01 . 2 . 805 . . 438 GLY HA2 . 18911 1 1206 . 1 1 101 101 GLY HA3 H 1 4.226 0.01 . 2 . 807 . . 438 GLY HA3 . 18911 1 1207 . 1 1 101 101 GLY C C 13 173.383 0.05 . 1 . 937 . . 438 GLY C . 18911 1 1208 . 1 1 101 101 GLY CA C 13 46.227 0.05 . 1 . 806 . . 438 GLY CA . 18911 1 1209 . 1 1 101 101 GLY N N 15 104.767 0.05 . 1 . 215 . . 438 GLY N . 18911 1 1210 . 1 1 102 102 SER H H 1 8.524 0.01 . 1 . 111 . . 439 SER H . 18911 1 1211 . 1 1 102 102 SER HA H 1 4.630 0.01 . 1 . 735 . . 439 SER HA . 18911 1 1212 . 1 1 102 102 SER HB2 H 1 4.731 0.01 . 2 . 739 . . 439 SER HB2 . 18911 1 1213 . 1 1 102 102 SER HB3 H 1 3.783 0.01 . 2 . 737 . . 439 SER HB3 . 18911 1 1214 . 1 1 102 102 SER CA C 13 57.381 0.05 . 1 . 736 . . 439 SER CA . 18911 1 1215 . 1 1 102 102 SER CB C 13 66.793 0.05 . 1 . 738 . . 439 SER CB . 18911 1 1216 . 1 1 102 102 SER N N 15 117.476 0.05 . 1 . 112 . . 439 SER N . 18911 1 1217 . 1 1 103 103 HIS HA H 1 4.977 0.01 . 1 . 822 . . 440 HIS HA . 18911 1 1218 . 1 1 103 103 HIS HB2 H 1 3.588 0.01 . 2 . 372 . . 440 HIS HB2 . 18911 1 1219 . 1 1 103 103 HIS HB3 H 1 3.202 0.01 . 2 . 374 . . 440 HIS HB3 . 18911 1 1220 . 1 1 103 103 HIS HD2 H 1 7.166 0.01 . 1 . 590 . . 440 HIS HD2 . 18911 1 1221 . 1 1 103 103 HIS HE1 H 1 7.913 0.01 . 1 . 584 . . 440 HIS HE1 . 18911 1 1222 . 1 1 103 103 HIS CA C 13 57.152 0.05 . 1 . 823 . . 440 HIS CA . 18911 1 1223 . 1 1 103 103 HIS CB C 13 27.558 0.05 . 1 . 373 . . 440 HIS CB . 18911 1 1224 . 1 1 103 103 HIS CD2 C 13 119.194 0.05 . 1 . 591 . . 440 HIS CD2 . 18911 1 1225 . 1 1 103 103 HIS CE1 C 13 136.265 0.05 . 1 . 585 . . 440 HIS CE1 . 18911 1 1226 . 1 1 104 104 GLY H H 1 8.820 0.01 . 1 . 64 . . 441 GLY H . 18911 1 1227 . 1 1 104 104 GLY HA2 H 1 3.187 0.01 . 2 . 811 . . 441 GLY HA2 . 18911 1 1228 . 1 1 104 104 GLY HA3 H 1 4.376 0.01 . 2 . 812 . . 441 GLY HA3 . 18911 1 1229 . 1 1 104 104 GLY CA C 13 45.104 0.05 . 1 . 813 . . 441 GLY CA . 18911 1 1230 . 1 1 104 104 GLY N N 15 106.196 0.05 . 1 . 65 . . 441 GLY N . 18911 1 1231 . 1 1 105 105 CYS H H 1 7.733 0.01 . 1 . 46 . . 442 CYS H . 18911 1 1232 . 1 1 105 105 CYS HB2 H 1 4.100 0.01 . 2 . 1338 . . 442 CYS HB2 . 18911 1 1233 . 1 1 105 105 CYS HB3 H 1 3.378 0.01 . 2 . 1340 . . 442 CYS HB3 . 18911 1 1234 . 1 1 105 105 CYS C C 13 173.058 0.05 . 1 . 939 . . 442 CYS C . 18911 1 1235 . 1 1 105 105 CYS CA C 13 61.450 0.05 . 1 . 1337 . . 442 CYS CA . 18911 1 1236 . 1 1 105 105 CYS CB C 13 34.082 0.05 . 1 . 1339 . . 442 CYS CB . 18911 1 1237 . 1 1 105 105 CYS N N 15 118.021 0.05 . 1 . 47 . . 442 CYS N . 18911 1 1238 . 1 1 106 106 ILE H H 1 8.577 0.01 . 1 . 40 . . 443 ILE H . 18911 1 1239 . 1 1 106 106 ILE HA H 1 3.904 0.01 . 1 . 870 . . 443 ILE HA . 18911 1 1240 . 1 1 106 106 ILE HB H 1 1.680 0.01 . 1 . 868 . . 443 ILE HB . 18911 1 1241 . 1 1 106 106 ILE HG12 H 1 1.314 0.01 . 2 . 865 . . 443 ILE HG12 . 18911 1 1242 . 1 1 106 106 ILE HG13 H 1 0.819 0.01 . 2 . 867 . . 443 ILE HG13 . 18911 1 1243 . 1 1 106 106 ILE HG21 H 1 0.629 0.01 . 1 . 328 . . 443 ILE HG21 . 18911 1 1244 . 1 1 106 106 ILE HG22 H 1 0.629 0.01 . 1 . 328 . . 443 ILE HG22 . 18911 1 1245 . 1 1 106 106 ILE HG23 H 1 0.629 0.01 . 1 . 328 . . 443 ILE HG23 . 18911 1 1246 . 1 1 106 106 ILE HD11 H 1 0.600 0.01 . 1 . 863 . . 443 ILE HD11 . 18911 1 1247 . 1 1 106 106 ILE HD12 H 1 0.600 0.01 . 1 . 863 . . 443 ILE HD12 . 18911 1 1248 . 1 1 106 106 ILE HD13 H 1 0.600 0.01 . 1 . 863 . . 443 ILE HD13 . 18911 1 1249 . 1 1 106 106 ILE C C 13 174.114 0.05 . 1 . 940 . . 443 ILE C . 18911 1 1250 . 1 1 106 106 ILE CA C 13 61.577 0.05 . 1 . 871 . . 443 ILE CA . 18911 1 1251 . 1 1 106 106 ILE CB C 13 38.126 0.05 . 1 . 869 . . 443 ILE CB . 18911 1 1252 . 1 1 106 106 ILE CG1 C 13 28.137 0.05 . 1 . 866 . . 443 ILE CG1 . 18911 1 1253 . 1 1 106 106 ILE CG2 C 13 18.022 0.05 . 1 . 329 . . 443 ILE CG2 . 18911 1 1254 . 1 1 106 106 ILE CD1 C 13 13.261 0.05 . 1 . 864 . . 443 ILE CD1 . 18911 1 1255 . 1 1 106 106 ILE N N 15 122.225 0.05 . 1 . 41 . . 443 ILE N . 18911 1 1256 . 1 1 107 107 ASN H H 1 8.906 0.01 . 1 . 28 . . 444 ASN H . 18911 1 1257 . 1 1 107 107 ASN HA H 1 3.986 0.01 . 1 . 672 . . 444 ASN HA . 18911 1 1258 . 1 1 107 107 ASN HB2 H 1 3.476 0.01 . 2 . 669 . . 444 ASN HB2 . 18911 1 1259 . 1 1 107 107 ASN HB3 H 1 3.372 0.01 . 2 . 671 . . 444 ASN HB3 . 18911 1 1260 . 1 1 107 107 ASN HD21 H 1 5.674 0.01 . 1 . 676 . . 444 ASN HD21 . 18911 1 1261 . 1 1 107 107 ASN HD22 H 1 7.516 0.01 . 1 . 674 . . 444 ASN HD22 . 18911 1 1262 . 1 1 107 107 ASN C C 13 173.011 0.05 . 1 . 941 . . 444 ASN C . 18911 1 1263 . 1 1 107 107 ASN CA C 13 53.598 0.05 . 1 . 673 . . 444 ASN CA . 18911 1 1264 . 1 1 107 107 ASN CB C 13 37.764 0.05 . 1 . 670 . . 444 ASN CB . 18911 1 1265 . 1 1 107 107 ASN N N 15 127.446 0.05 . 1 . 29 . . 444 ASN N . 18911 1 1266 . 1 1 107 107 ASN ND2 N 15 107.221 0.05 . 1 . 675 . . 444 ASN ND2 . 18911 1 1267 . 1 1 108 108 THR H H 1 8.156 0.01 . 1 . 48 . . 445 THR H . 18911 1 1268 . 1 1 108 108 THR HA H 1 4.421 0.01 . 1 . 462 . . 445 THR HA . 18911 1 1269 . 1 1 108 108 THR HB H 1 3.404 0.01 . 1 . 505 . . 445 THR HB . 18911 1 1270 . 1 1 108 108 THR HG21 H 1 0.762 0.01 . 1 . 1039 . . 445 THR HG21 . 18911 1 1271 . 1 1 108 108 THR HG22 H 1 0.762 0.01 . 1 . 1039 . . 445 THR HG22 . 18911 1 1272 . 1 1 108 108 THR HG23 H 1 0.762 0.01 . 1 . 1039 . . 445 THR HG23 . 18911 1 1273 . 1 1 108 108 THR CA C 13 59.885 0.05 . 1 . 463 . . 445 THR CA . 18911 1 1274 . 1 1 108 108 THR CB C 13 70.883 0.05 . 1 . 506 . . 445 THR CB . 18911 1 1275 . 1 1 108 108 THR CG2 C 13 20.585 0.05 . 1 . 1040 . . 445 THR CG2 . 18911 1 1276 . 1 1 108 108 THR N N 15 120.492 0.05 . 1 . 49 . . 445 THR N . 18911 1 1277 . 1 1 109 109 PRO HA H 1 4.416 0.01 . 1 . 1303 . . 446 PRO HA . 18911 1 1278 . 1 1 109 109 PRO HB2 H 1 1.996 0.01 . 2 . 1300 . . 446 PRO HB2 . 18911 1 1279 . 1 1 109 109 PRO HB3 H 1 1.333 0.01 . 2 . 1302 . . 446 PRO HB3 . 18911 1 1280 . 1 1 109 109 PRO HG2 H 1 -0.113 0.01 . 2 . 1305 . . 446 PRO HG2 . 18911 1 1281 . 1 1 109 109 PRO HG3 H 1 1.383 0.01 . 2 . 1307 . . 446 PRO HG3 . 18911 1 1282 . 1 1 109 109 PRO HD2 H 1 3.055 0.01 . 2 . 315 . . 446 PRO HD2 . 18911 1 1283 . 1 1 109 109 PRO HD3 H 1 2.942 0.01 . 2 . 317 . . 446 PRO HD3 . 18911 1 1284 . 1 1 109 109 PRO CA C 13 60.885 0.05 . 1 . 1304 . . 446 PRO CA . 18911 1 1285 . 1 1 109 109 PRO CB C 13 31.264 0.05 . 1 . 1301 . . 446 PRO CB . 18911 1 1286 . 1 1 109 109 PRO CG C 13 26.176 0.05 . 1 . 1306 . . 446 PRO CG . 18911 1 1287 . 1 1 109 109 PRO CD C 13 51.565 0.05 . 1 . 316 . . 446 PRO CD . 18911 1 1288 . 1 1 110 110 PRO HA H 1 3.996 0.01 . 1 . 525 . . 447 PRO HA . 18911 1 1289 . 1 1 110 110 PRO HB2 H 1 2.115 0.01 . 2 . 489 . . 447 PRO HB2 . 18911 1 1290 . 1 1 110 110 PRO HB3 H 1 2.643 0.01 . 2 . 491 . . 447 PRO HB3 . 18911 1 1291 . 1 1 110 110 PRO HG2 H 1 2.361 0.01 . 2 . 1308 . . 447 PRO HG2 . 18911 1 1292 . 1 1 110 110 PRO HG3 H 1 1.814 0.01 . 2 . 1310 . . 447 PRO HG3 . 18911 1 1293 . 1 1 110 110 PRO HD2 H 1 3.916 0.01 . 2 . 542 . . 447 PRO HD2 . 18911 1 1294 . 1 1 110 110 PRO HD3 H 1 3.821 0.01 . 2 . 544 . . 447 PRO HD3 . 18911 1 1295 . 1 1 110 110 PRO C C 13 178.734 0.05 . 1 . 942 . . 447 PRO C . 18911 1 1296 . 1 1 110 110 PRO CA C 13 66.842 0.05 . 1 . 526 . . 447 PRO CA . 18911 1 1297 . 1 1 110 110 PRO CB C 13 32.817 0.05 . 1 . 490 . . 447 PRO CB . 18911 1 1298 . 1 1 110 110 PRO CG C 13 27.728 0.05 . 1 . 1309 . . 447 PRO CG . 18911 1 1299 . 1 1 110 110 PRO CD C 13 50.851 0.05 . 1 . 543 . . 447 PRO CD . 18911 1 1300 . 1 1 111 111 SER H H 1 8.915 0.01 . 1 . 187 . . 448 SER H . 18911 1 1301 . 1 1 111 111 SER HA H 1 3.891 0.01 . 1 . 742 . . 448 SER HA . 18911 1 1302 . 1 1 111 111 SER HB2 H 1 4.114 0.01 . 2 . 740 . . 448 SER HB2 . 18911 1 1303 . 1 1 111 111 SER HB3 H 1 3.889 0.01 . 2 . 744 . . 448 SER HB3 . 18911 1 1304 . 1 1 111 111 SER C C 13 176.738 0.05 . 1 . 943 . . 448 SER C . 18911 1 1305 . 1 1 111 111 SER CA C 13 61.806 0.05 . 1 . 743 . . 448 SER CA . 18911 1 1306 . 1 1 111 111 SER CB C 13 61.562 0.05 . 1 . 741 . . 448 SER CB . 18911 1 1307 . 1 1 111 111 SER N N 15 112.912 0.05 . 1 . 188 . . 448 SER N . 18911 1 1308 . 1 1 112 112 VAL H H 1 6.719 0.01 . 1 . 9 . . 449 VAL H . 18911 1 1309 . 1 1 112 112 VAL HA H 1 3.842 0.01 . 1 . 527 . . 449 VAL HA . 18911 1 1310 . 1 1 112 112 VAL HB H 1 1.742 0.01 . 1 . 1084 . . 449 VAL HB . 18911 1 1311 . 1 1 112 112 VAL HG11 H 1 0.878 0.01 . 2 . 1086 . . 449 VAL HG11 . 18911 1 1312 . 1 1 112 112 VAL HG12 H 1 0.878 0.01 . 2 . 1086 . . 449 VAL HG12 . 18911 1 1313 . 1 1 112 112 VAL HG13 H 1 0.878 0.01 . 2 . 1086 . . 449 VAL HG13 . 18911 1 1314 . 1 1 112 112 VAL HG21 H 1 0.665 0.01 . 2 . 1088 . . 449 VAL HG21 . 18911 1 1315 . 1 1 112 112 VAL HG22 H 1 0.665 0.01 . 2 . 1088 . . 449 VAL HG22 . 18911 1 1316 . 1 1 112 112 VAL HG23 H 1 0.665 0.01 . 2 . 1088 . . 449 VAL HG23 . 18911 1 1317 . 1 1 112 112 VAL C C 13 177.440 0.05 . 1 . 944 . . 449 VAL C . 18911 1 1318 . 1 1 112 112 VAL CA C 13 64.269 0.05 . 1 . 528 . . 449 VAL CA . 18911 1 1319 . 1 1 112 112 VAL CB C 13 31.822 0.05 . 1 . 1085 . . 449 VAL CB . 18911 1 1320 . 1 1 112 112 VAL CG1 C 13 21.386 0.05 . 2 . 1087 . . 449 VAL CG1 . 18911 1 1321 . 1 1 112 112 VAL CG2 C 13 20.817 0.05 . 2 . 1089 . . 449 VAL CG2 . 18911 1 1322 . 1 1 112 112 VAL N N 15 122.453 0.05 . 1 . 10 . . 449 VAL N . 18911 1 1323 . 1 1 113 113 MET H H 1 8.559 0.01 . 1 . 189 . . 450 MET H . 18911 1 1324 . 1 1 113 113 MET HA H 1 4.078 0.01 . 1 . 456 . . 450 MET HA . 18911 1 1325 . 1 1 113 113 MET HB2 H 1 2.170 0.01 . 2 . 1008 . . 450 MET HB2 . 18911 1 1326 . 1 1 113 113 MET HB3 H 1 1.384 0.01 . 2 . 1010 . . 450 MET HB3 . 18911 1 1327 . 1 1 113 113 MET HG2 H 1 3.540 0.01 . 2 . 375 . . 450 MET HG2 . 18911 1 1328 . 1 1 113 113 MET HG3 H 1 2.173 0.01 . 2 . 1011 . . 450 MET HG3 . 18911 1 1329 . 1 1 113 113 MET HE1 H 1 2.074 0.01 . 1 . 350 . . 450 MET HE1 . 18911 1 1330 . 1 1 113 113 MET HE2 H 1 2.074 0.01 . 1 . 350 . . 450 MET HE2 . 18911 1 1331 . 1 1 113 113 MET HE3 H 1 2.074 0.01 . 1 . 350 . . 450 MET HE3 . 18911 1 1332 . 1 1 113 113 MET C C 13 176.783 0.05 . 1 . 946 . . 450 MET C . 18911 1 1333 . 1 1 113 113 MET CA C 13 56.883 0.05 . 1 . 457 . . 450 MET CA . 18911 1 1334 . 1 1 113 113 MET CB C 13 31.284 0.05 . 1 . 1009 . . 450 MET CB . 18911 1 1335 . 1 1 113 113 MET CG C 13 33.722 0.05 . 1 . 376 . . 450 MET CG . 18911 1 1336 . 1 1 113 113 MET CE C 13 19.889 0.05 . 1 . 351 . . 450 MET CE . 18911 1 1337 . 1 1 113 113 MET N N 15 119.834 0.05 . 1 . 190 . . 450 MET N . 18911 1 1338 . 1 1 114 114 LYS H H 1 7.493 0.01 . 1 . 220 . . 451 LYS H . 18911 1 1339 . 1 1 114 114 LYS HA H 1 2.842 0.01 . 1 . 422 . . 451 LYS HA . 18911 1 1340 . 1 1 114 114 LYS HB2 H 1 1.799 0.01 . 2 . 1229 . . 451 LYS HB2 . 18911 1 1341 . 1 1 114 114 LYS HB3 H 1 1.765 0.01 . 2 . 1231 . . 451 LYS HB3 . 18911 1 1342 . 1 1 114 114 LYS HG2 H 1 1.349 0.01 . 2 . 1226 . . 451 LYS HG2 . 18911 1 1343 . 1 1 114 114 LYS HG3 H 1 1.139 0.01 . 2 . 1228 . . 451 LYS HG3 . 18911 1 1344 . 1 1 114 114 LYS HD2 H 1 1.713 0.01 . 2 . 1232 . . 451 LYS HD2 . 18911 1 1345 . 1 1 114 114 LYS HD3 H 1 1.694 0.01 . 2 . 1234 . . 451 LYS HD3 . 18911 1 1346 . 1 1 114 114 LYS HE3 H 1 2.987 0.01 . 1 . 1235 . . 451 LYS HE3 . 18911 1 1347 . 1 1 114 114 LYS C C 13 178.330 0.05 . 1 . 945 . . 451 LYS C . 18911 1 1348 . 1 1 114 114 LYS CA C 13 59.757 0.05 . 1 . 423 . . 451 LYS CA . 18911 1 1349 . 1 1 114 114 LYS CB C 13 32.595 0.05 . 1 . 1230 . . 451 LYS CB . 18911 1 1350 . 1 1 114 114 LYS CG C 13 24.347 0.05 . 1 . 1227 . . 451 LYS CG . 18911 1 1351 . 1 1 114 114 LYS CD C 13 29.737 0.05 . 1 . 1233 . . 451 LYS CD . 18911 1 1352 . 1 1 114 114 LYS CE C 13 42.250 0.05 . 1 . 1236 . . 451 LYS CE . 18911 1 1353 . 1 1 114 114 LYS N N 15 117.056 0.05 . 1 . 221 . . 451 LYS N . 18911 1 1354 . 1 1 115 115 GLU H H 1 6.767 0.01 . 1 . 224 . . 452 GLU H . 18911 1 1355 . 1 1 115 115 GLU HA H 1 3.955 0.01 . 1 . 452 . . 452 GLU HA . 18911 1 1356 . 1 1 115 115 GLU HB2 H 1 2.000 0.01 . 2 . 785 . . 452 GLU HB2 . 18911 1 1357 . 1 1 115 115 GLU HB3 H 1 2.013 0.01 . 2 . 787 . . 452 GLU HB3 . 18911 1 1358 . 1 1 115 115 GLU HG2 H 1 2.354 0.01 . 2 . 788 . . 452 GLU HG2 . 18911 1 1359 . 1 1 115 115 GLU HG3 H 1 2.196 0.01 . 2 . 790 . . 452 GLU HG3 . 18911 1 1360 . 1 1 115 115 GLU C C 13 178.999 0.05 . 1 . 876 . . 452 GLU C . 18911 1 1361 . 1 1 115 115 GLU CA C 13 58.485 0.05 . 1 . 453 . . 452 GLU CA . 18911 1 1362 . 1 1 115 115 GLU CB C 13 29.604 0.05 . 1 . 786 . . 452 GLU CB . 18911 1 1363 . 1 1 115 115 GLU CG C 13 35.996 0.05 . 1 . 789 . . 452 GLU CG . 18911 1 1364 . 1 1 115 115 GLU N N 15 118.008 0.05 . 1 . 225 . . 452 GLU N . 18911 1 1365 . 1 1 116 116 LEU H H 1 8.639 0.01 . 1 . 123 . . 453 LEU H . 18911 1 1366 . 1 1 116 116 LEU HA H 1 3.552 0.01 . 1 . 446 . . 453 LEU HA . 18911 1 1367 . 1 1 116 116 LEU HB2 H 1 1.212 0.01 . 2 . 988 . . 453 LEU HB2 . 18911 1 1368 . 1 1 116 116 LEU HB3 H 1 1.766 0.01 . 2 . 990 . . 453 LEU HB3 . 18911 1 1369 . 1 1 116 116 LEU HG H 1 1.139 0.01 . 1 . 986 . . 453 LEU HG . 18911 1 1370 . 1 1 116 116 LEU HD11 H 1 0.375 0.01 . 2 . 982 . . 453 LEU HD11 . 18911 1 1371 . 1 1 116 116 LEU HD12 H 1 0.375 0.01 . 2 . 982 . . 453 LEU HD12 . 18911 1 1372 . 1 1 116 116 LEU HD13 H 1 0.375 0.01 . 2 . 982 . . 453 LEU HD13 . 18911 1 1373 . 1 1 116 116 LEU HD21 H 1 0.606 0.01 . 2 . 984 . . 453 LEU HD21 . 18911 1 1374 . 1 1 116 116 LEU HD22 H 1 0.606 0.01 . 2 . 984 . . 453 LEU HD22 . 18911 1 1375 . 1 1 116 116 LEU HD23 H 1 0.606 0.01 . 2 . 984 . . 453 LEU HD23 . 18911 1 1376 . 1 1 116 116 LEU C C 13 177.627 0.05 . 1 . 947 . . 453 LEU C . 18911 1 1377 . 1 1 116 116 LEU CA C 13 57.882 0.05 . 1 . 447 . . 453 LEU CA . 18911 1 1378 . 1 1 116 116 LEU CB C 13 42.542 0.05 . 1 . 989 . . 453 LEU CB . 18911 1 1379 . 1 1 116 116 LEU CG C 13 26.519 0.05 . 1 . 987 . . 453 LEU CG . 18911 1 1380 . 1 1 116 116 LEU CD1 C 13 24.138 0.05 . 2 . 983 . . 453 LEU CD1 . 18911 1 1381 . 1 1 116 116 LEU CD2 C 13 25.848 0.05 . 2 . 985 . . 453 LEU CD2 . 18911 1 1382 . 1 1 116 116 LEU N N 15 121.014 0.05 . 1 . 124 . . 453 LEU N . 18911 1 1383 . 1 1 117 117 PHE H H 1 8.822 0.01 . 1 . 139 . . 454 PHE H . 18911 1 1384 . 1 1 117 117 PHE HA H 1 3.718 0.01 . 1 . 872 . . 454 PHE HA . 18911 1 1385 . 1 1 117 117 PHE HB2 H 1 2.534 0.01 . 2 . 1133 . . 454 PHE HB2 . 18911 1 1386 . 1 1 117 117 PHE HB3 H 1 2.407 0.01 . 2 . 1135 . . 454 PHE HB3 . 18911 1 1387 . 1 1 117 117 PHE HD1 H 1 6.959 0.01 . 3 . 1437 . . 454 PHE HD1 . 18911 1 1388 . 1 1 117 117 PHE HD2 H 1 6.959 0.01 . 3 . 1438 . . 454 PHE HD2 . 18911 1 1389 . 1 1 117 117 PHE HE1 H 1 7.415 0.01 . 3 . 1410 . . 454 PHE HE1 . 18911 1 1390 . 1 1 117 117 PHE HE2 H 1 7.415 0.01 . 3 . 1411 . . 454 PHE HE2 . 18911 1 1391 . 1 1 117 117 PHE HZ H 1 7.167 0.01 . 1 . 1441 . . 454 PHE HZ . 18911 1 1392 . 1 1 117 117 PHE C C 13 176.213 0.05 . 1 . 251 . . 454 PHE C . 18911 1 1393 . 1 1 117 117 PHE CA C 13 61.123 0.05 . 1 . 873 . . 454 PHE CA . 18911 1 1394 . 1 1 117 117 PHE CB C 13 40.024 0.05 . 1 . 1134 . . 454 PHE CB . 18911 1 1395 . 1 1 117 117 PHE CD1 C 13 133.034 0.05 . 3 . 1439 . . 454 PHE CD1 . 18911 1 1396 . 1 1 117 117 PHE CD2 C 13 133.034 0.05 . 3 . 1440 . . 454 PHE CD2 . 18911 1 1397 . 1 1 117 117 PHE CE1 C 13 131.318 0.05 . 3 . 1412 . . 454 PHE CE1 . 18911 1 1398 . 1 1 117 117 PHE CE2 C 13 131.318 0.05 . 3 . 1413 . . 454 PHE CE2 . 18911 1 1399 . 1 1 117 117 PHE N N 15 117.935 0.05 . 1 . 140 . . 454 PHE N . 18911 1 1400 . 1 1 118 118 GLY H H 1 7.196 0.01 . 1 . 82 . . 455 GLY H . 18911 1 1401 . 1 1 118 118 GLY HA2 H 1 3.934 0.01 . 2 . 413 . . 455 GLY HA2 . 18911 1 1402 . 1 1 118 118 GLY HA3 H 1 3.809 0.01 . 2 . 415 . . 455 GLY HA3 . 18911 1 1403 . 1 1 118 118 GLY C C 13 174.905 0.05 . 1 . 948 . . 455 GLY C . 18911 1 1404 . 1 1 118 118 GLY CA C 13 46.257 0.05 . 1 . 414 . . 455 GLY CA . 18911 1 1405 . 1 1 118 118 GLY N N 15 99.800 0.05 . 1 . 83 . . 455 GLY N . 18911 1 1406 . 1 1 119 119 MET H H 1 7.349 0.01 . 1 . 135 . . 456 MET H . 18911 1 1407 . 1 1 119 119 MET HA H 1 4.454 0.01 . 1 . 1015 . . 456 MET HA . 18911 1 1408 . 1 1 119 119 MET HB2 H 1 2.120 0.01 . 2 . 1012 . . 456 MET HB2 . 18911 1 1409 . 1 1 119 119 MET HB3 H 1 1.970 0.01 . 2 . 1014 . . 456 MET HB3 . 18911 1 1410 . 1 1 119 119 MET HG2 H 1 2.700 0.01 . 2 . 492 . . 456 MET HG2 . 18911 1 1411 . 1 1 119 119 MET HG3 H 1 2.560 0.01 . 2 . 494 . . 456 MET HG3 . 18911 1 1412 . 1 1 119 119 MET HE1 H 1 2.074 0.01 . 1 . 352 . . 456 MET HE1 . 18911 1 1413 . 1 1 119 119 MET HE2 H 1 2.074 0.01 . 1 . 352 . . 456 MET HE2 . 18911 1 1414 . 1 1 119 119 MET HE3 H 1 2.074 0.01 . 1 . 352 . . 456 MET HE3 . 18911 1 1415 . 1 1 119 119 MET C C 13 176.233 0.05 . 1 . 949 . . 456 MET C . 18911 1 1416 . 1 1 119 119 MET CA C 13 56.958 0.05 . 1 . 1016 . . 456 MET CA . 18911 1 1417 . 1 1 119 119 MET CB C 13 35.811 0.05 . 1 . 1013 . . 456 MET CB . 18911 1 1418 . 1 1 119 119 MET CG C 13 31.660 0.05 . 1 . 493 . . 456 MET CG . 18911 1 1419 . 1 1 119 119 MET CE C 13 17.206 0.05 . 1 . 353 . . 456 MET CE . 18911 1 1420 . 1 1 119 119 MET N N 15 116.143 0.05 . 1 . 136 . . 456 MET N . 18911 1 1421 . 1 1 120 120 VAL H H 1 7.327 0.01 . 1 . 62 . . 457 VAL H . 18911 1 1422 . 1 1 120 120 VAL HA H 1 3.696 0.01 . 1 . 1092 . . 457 VAL HA . 18911 1 1423 . 1 1 120 120 VAL HB H 1 1.456 0.01 . 1 . 1090 . . 457 VAL HB . 18911 1 1424 . 1 1 120 120 VAL HG11 H 1 0.199 0.01 . 2 . 334 . . 457 VAL HG11 . 18911 1 1425 . 1 1 120 120 VAL HG12 H 1 0.199 0.01 . 2 . 334 . . 457 VAL HG12 . 18911 1 1426 . 1 1 120 120 VAL HG13 H 1 0.199 0.01 . 2 . 334 . . 457 VAL HG13 . 18911 1 1427 . 1 1 120 120 VAL HG21 H 1 0.581 0.01 . 2 . 1094 . . 457 VAL HG21 . 18911 1 1428 . 1 1 120 120 VAL HG22 H 1 0.581 0.01 . 2 . 1094 . . 457 VAL HG22 . 18911 1 1429 . 1 1 120 120 VAL HG23 H 1 0.581 0.01 . 2 . 1094 . . 457 VAL HG23 . 18911 1 1430 . 1 1 120 120 VAL C C 13 174.641 0.05 . 1 . 950 . . 457 VAL C . 18911 1 1431 . 1 1 120 120 VAL CA C 13 62.951 0.05 . 1 . 1093 . . 457 VAL CA . 18911 1 1432 . 1 1 120 120 VAL CB C 13 32.655 0.05 . 1 . 1091 . . 457 VAL CB . 18911 1 1433 . 1 1 120 120 VAL CG1 C 13 23.044 0.05 . 2 . 335 . . 457 VAL CG1 . 18911 1 1434 . 1 1 120 120 VAL CG2 C 13 21.891 0.05 . 2 . 1095 . . 457 VAL CG2 . 18911 1 1435 . 1 1 120 120 VAL N N 15 120.096 0.05 . 1 . 63 . . 457 VAL N . 18911 1 1436 . 1 1 121 121 GLU H H 1 8.080 0.01 . 1 . 30 . . 458 GLU H . 18911 1 1437 . 1 1 121 121 GLU HA H 1 4.427 0.01 . 1 . 791 . . 458 GLU HA . 18911 1 1438 . 1 1 121 121 GLU HB2 H 1 1.727 0.01 . 2 . 793 . . 458 GLU HB2 . 18911 1 1439 . 1 1 121 121 GLU HB3 H 1 2.070 0.01 . 2 . 795 . . 458 GLU HB3 . 18911 1 1440 . 1 1 121 121 GLU HG2 H 1 2.240 0.01 . 2 . 796 . . 458 GLU HG2 . 18911 1 1441 . 1 1 121 121 GLU HG3 H 1 2.388 0.01 . 2 . 798 . . 458 GLU HG3 . 18911 1 1442 . 1 1 121 121 GLU C C 13 178.582 0.05 . 1 . 951 . . 458 GLU C . 18911 1 1443 . 1 1 121 121 GLU CA C 13 54.330 0.05 . 1 . 792 . . 458 GLU CA . 18911 1 1444 . 1 1 121 121 GLU CB C 13 31.471 0.05 . 1 . 794 . . 458 GLU CB . 18911 1 1445 . 1 1 121 121 GLU CG C 13 36.146 0.05 . 1 . 797 . . 458 GLU CG . 18911 1 1446 . 1 1 121 121 GLU N N 15 124.576 0.05 . 1 . 31 . . 458 GLU N . 18911 1 1447 . 1 1 122 122 LYS H H 1 9.204 0.01 . 1 . 157 . . 459 LYS H . 18911 1 1448 . 1 1 122 122 LYS HA H 1 3.689 0.01 . 1 . 450 . . 459 LYS HA . 18911 1 1449 . 1 1 122 122 LYS HB2 H 1 1.676 0.01 . 2 . 1237 . . 459 LYS HB2 . 18911 1 1450 . 1 1 122 122 LYS HB3 H 1 1.689 0.01 . 2 . 1239 . . 459 LYS HB3 . 18911 1 1451 . 1 1 122 122 LYS HG2 H 1 1.389 0.01 . 2 . 1240 . . 459 LYS HG2 . 18911 1 1452 . 1 1 122 122 LYS HG3 H 1 1.054 0.01 . 2 . 1242 . . 459 LYS HG3 . 18911 1 1453 . 1 1 122 122 LYS HD2 H 1 1.805 0.01 . 2 . 1243 . . 459 LYS HD2 . 18911 1 1454 . 1 1 122 122 LYS HD3 H 1 1.788 0.01 . 2 . 1245 . . 459 LYS HD3 . 18911 1 1455 . 1 1 122 122 LYS HE2 H 1 3.096 0.01 . 2 . 1246 . . 459 LYS HE2 . 18911 1 1456 . 1 1 122 122 LYS HE3 H 1 3.010 0.01 . 2 . 1248 . . 459 LYS HE3 . 18911 1 1457 . 1 1 122 122 LYS C C 13 176.373 0.05 . 1 . 952 . . 459 LYS C . 18911 1 1458 . 1 1 122 122 LYS CA C 13 59.233 0.05 . 1 . 451 . . 459 LYS CA . 18911 1 1459 . 1 1 122 122 LYS CB C 13 31.931 0.05 . 1 . 1238 . . 459 LYS CB . 18911 1 1460 . 1 1 122 122 LYS CG C 13 26.128 0.05 . 1 . 1241 . . 459 LYS CG . 18911 1 1461 . 1 1 122 122 LYS CD C 13 29.742 0.05 . 1 . 1244 . . 459 LYS CD . 18911 1 1462 . 1 1 122 122 LYS CE C 13 41.813 0.05 . 1 . 1247 . . 459 LYS CE . 18911 1 1463 . 1 1 122 122 LYS N N 15 124.827 0.05 . 1 . 158 . . 459 LYS N . 18911 1 1464 . 1 1 123 123 GLY H H 1 9.502 0.01 . 1 . 145 . . 460 GLY H . 18911 1 1465 . 1 1 123 123 GLY HA2 H 1 3.322 0.01 . 2 . 409 . . 460 GLY HA2 . 18911 1 1466 . 1 1 123 123 GLY HA3 H 1 4.284 0.01 . 2 . 407 . . 460 GLY HA3 . 18911 1 1467 . 1 1 123 123 GLY C C 13 173.994 0.05 . 1 . 953 . . 460 GLY C . 18911 1 1468 . 1 1 123 123 GLY CA C 13 44.414 0.05 . 1 . 408 . . 460 GLY CA . 18911 1 1469 . 1 1 123 123 GLY N N 15 112.794 0.05 . 1 . 146 . . 460 GLY N . 18911 1 1470 . 1 1 124 124 THR H H 1 7.382 0.01 . 1 . 167 . . 461 THR H . 18911 1 1471 . 1 1 124 124 THR HA H 1 4.446 0.01 . 1 . 1041 . . 461 THR HA . 18911 1 1472 . 1 1 124 124 THR HB H 1 3.802 0.01 . 1 . 1043 . . 461 THR HB . 18911 1 1473 . 1 1 124 124 THR HG21 H 1 1.568 0.01 . 1 . 346 . . 461 THR HG21 . 18911 1 1474 . 1 1 124 124 THR HG22 H 1 1.568 0.01 . 1 . 346 . . 461 THR HG22 . 18911 1 1475 . 1 1 124 124 THR HG23 H 1 1.568 0.01 . 1 . 346 . . 461 THR HG23 . 18911 1 1476 . 1 1 124 124 THR CA C 13 62.924 0.05 . 1 . 1042 . . 461 THR CA . 18911 1 1477 . 1 1 124 124 THR CB C 13 70.815 0.05 . 1 . 1044 . . 461 THR CB . 18911 1 1478 . 1 1 124 124 THR CG2 C 13 20.866 0.05 . 1 . 347 . . 461 THR CG2 . 18911 1 1479 . 1 1 124 124 THR N N 15 118.569 0.05 . 1 . 168 . . 461 THR N . 18911 1 1480 . 1 1 125 125 PRO HA H 1 4.465 0.01 . 1 . 1315 . . 462 PRO HA . 18911 1 1481 . 1 1 125 125 PRO HB2 H 1 2.307 0.01 . 2 . 1311 . . 462 PRO HB2 . 18911 1 1482 . 1 1 125 125 PRO HB3 H 1 1.907 0.01 . 2 . 1313 . . 462 PRO HB3 . 18911 1 1483 . 1 1 125 125 PRO HG2 H 1 2.356 0.01 . 2 . 439 . . 462 PRO HG2 . 18911 1 1484 . 1 1 125 125 PRO HG3 H 1 2.161 0.01 . 2 . 441 . . 462 PRO HG3 . 18911 1 1485 . 1 1 125 125 PRO HD2 H 1 4.300 0.01 . 2 . 545 . . 462 PRO HD2 . 18911 1 1486 . 1 1 125 125 PRO HD3 H 1 4.452 0.01 . 2 . 1314 . . 462 PRO HD3 . 18911 1 1487 . 1 1 125 125 PRO C C 13 174.999 0.05 . 1 . 954 . . 462 PRO C . 18911 1 1488 . 1 1 125 125 PRO CA C 13 62.988 0.05 . 1 . 1316 . . 462 PRO CA . 18911 1 1489 . 1 1 125 125 PRO CB C 13 33.058 0.05 . 1 . 1312 . . 462 PRO CB . 18911 1 1490 . 1 1 125 125 PRO CG C 13 28.216 0.05 . 1 . 440 . . 462 PRO CG . 18911 1 1491 . 1 1 125 125 PRO CD C 13 52.302 0.05 . 1 . 546 . . 462 PRO CD . 18911 1 1492 . 1 1 126 126 VAL H H 1 8.471 0.01 . 1 . 78 . . 463 VAL H . 18911 1 1493 . 1 1 126 126 VAL HA H 1 4.873 0.01 . 1 . 1102 . . 463 VAL HA . 18911 1 1494 . 1 1 126 126 VAL HB H 1 1.807 0.01 . 1 . 1096 . . 463 VAL HB . 18911 1 1495 . 1 1 126 126 VAL HG11 H 1 0.836 0.01 . 2 . 1098 . . 463 VAL HG11 . 18911 1 1496 . 1 1 126 126 VAL HG12 H 1 0.836 0.01 . 2 . 1098 . . 463 VAL HG12 . 18911 1 1497 . 1 1 126 126 VAL HG13 H 1 0.836 0.01 . 2 . 1098 . . 463 VAL HG13 . 18911 1 1498 . 1 1 126 126 VAL HG21 H 1 0.669 0.01 . 2 . 1100 . . 463 VAL HG21 . 18911 1 1499 . 1 1 126 126 VAL HG22 H 1 0.669 0.01 . 2 . 1100 . . 463 VAL HG22 . 18911 1 1500 . 1 1 126 126 VAL HG23 H 1 0.669 0.01 . 2 . 1100 . . 463 VAL HG23 . 18911 1 1501 . 1 1 126 126 VAL C C 13 173.521 0.05 . 1 . 955 . . 463 VAL C . 18911 1 1502 . 1 1 126 126 VAL CA C 13 60.717 0.05 . 1 . 1103 . . 463 VAL CA . 18911 1 1503 . 1 1 126 126 VAL CB C 13 34.533 0.05 . 1 . 1097 . . 463 VAL CB . 18911 1 1504 . 1 1 126 126 VAL CG1 C 13 21.207 0.05 . 2 . 1099 . . 463 VAL CG1 . 18911 1 1505 . 1 1 126 126 VAL CG2 C 13 20.699 0.05 . 2 . 1101 . . 463 VAL CG2 . 18911 1 1506 . 1 1 126 126 VAL N N 15 122.423 0.05 . 1 . 79 . . 463 VAL N . 18911 1 1507 . 1 1 127 127 LEU H H 1 9.587 0.01 . 1 . 18 . . 464 LEU H . 18911 1 1508 . 1 1 127 127 LEU HA H 1 5.021 0.01 . 1 . 991 . . 464 LEU HA . 18911 1 1509 . 1 1 127 127 LEU HB2 H 1 1.839 0.01 . 2 . 993 . . 464 LEU HB2 . 18911 1 1510 . 1 1 127 127 LEU HB3 H 1 1.872 0.01 . 2 . 995 . . 464 LEU HB3 . 18911 1 1511 . 1 1 127 127 LEU HG H 1 1.734 0.01 . 1 . 998 . . 464 LEU HG . 18911 1 1512 . 1 1 127 127 LEU HD11 H 1 0.800 0.01 . 2 . 340 . . 464 LEU HD11 . 18911 1 1513 . 1 1 127 127 LEU HD12 H 1 0.800 0.01 . 2 . 340 . . 464 LEU HD12 . 18911 1 1514 . 1 1 127 127 LEU HD13 H 1 0.800 0.01 . 2 . 340 . . 464 LEU HD13 . 18911 1 1515 . 1 1 127 127 LEU HD21 H 1 0.823 0.01 . 2 . 996 . . 464 LEU HD21 . 18911 1 1516 . 1 1 127 127 LEU HD22 H 1 0.823 0.01 . 2 . 996 . . 464 LEU HD22 . 18911 1 1517 . 1 1 127 127 LEU HD23 H 1 0.823 0.01 . 2 . 996 . . 464 LEU HD23 . 18911 1 1518 . 1 1 127 127 LEU C C 13 174.755 0.05 . 1 . 956 . . 464 LEU C . 18911 1 1519 . 1 1 127 127 LEU CA C 13 54.286 0.05 . 1 . 992 . . 464 LEU CA . 18911 1 1520 . 1 1 127 127 LEU CB C 13 43.068 0.05 . 1 . 994 . . 464 LEU CB . 18911 1 1521 . 1 1 127 127 LEU CG C 13 28.682 0.05 . 1 . 999 . . 464 LEU CG . 18911 1 1522 . 1 1 127 127 LEU CD1 C 13 24.766 0.05 . 2 . 341 . . 464 LEU CD1 . 18911 1 1523 . 1 1 127 127 LEU CD2 C 13 25.561 0.05 . 2 . 997 . . 464 LEU CD2 . 18911 1 1524 . 1 1 127 127 LEU N N 15 130.005 0.05 . 1 . 19 . . 464 LEU N . 18911 1 1525 . 1 1 128 128 VAL H H 1 9.068 0.01 . 1 . 5 . . 465 VAL H . 18911 1 1526 . 1 1 128 128 VAL HA H 1 5.036 0.01 . 1 . 310 . . 465 VAL HA . 18911 1 1527 . 1 1 128 128 VAL HB H 1 2.430 0.01 . 1 . 1104 . . 465 VAL HB . 18911 1 1528 . 1 1 128 128 VAL HG11 H 1 0.801 0.01 . 2 . 1106 . . 465 VAL HG11 . 18911 1 1529 . 1 1 128 128 VAL HG12 H 1 0.801 0.01 . 2 . 1106 . . 465 VAL HG12 . 18911 1 1530 . 1 1 128 128 VAL HG13 H 1 0.801 0.01 . 2 . 1106 . . 465 VAL HG13 . 18911 1 1531 . 1 1 128 128 VAL HG21 H 1 0.807 0.01 . 2 . 1108 . . 465 VAL HG21 . 18911 1 1532 . 1 1 128 128 VAL HG22 H 1 0.807 0.01 . 2 . 1108 . . 465 VAL HG22 . 18911 1 1533 . 1 1 128 128 VAL HG23 H 1 0.807 0.01 . 2 . 1108 . . 465 VAL HG23 . 18911 1 1534 . 1 1 128 128 VAL C C 13 174.903 0.05 . 1 . 957 . . 465 VAL C . 18911 1 1535 . 1 1 128 128 VAL CA C 13 61.129 0.05 . 1 . 311 . . 465 VAL CA . 18911 1 1536 . 1 1 128 128 VAL CB C 13 33.453 0.05 . 1 . 1105 . . 465 VAL CB . 18911 1 1537 . 1 1 128 128 VAL CG1 C 13 20.484 0.05 . 2 . 1107 . . 465 VAL CG1 . 18911 1 1538 . 1 1 128 128 VAL CG2 C 13 22.242 0.05 . 2 . 1109 . . 465 VAL CG2 . 18911 1 1539 . 1 1 128 128 VAL N N 15 125.369 0.05 . 1 . 6 . . 465 VAL N . 18911 1 1540 . 1 1 129 129 PHE H H 1 8.813 0.01 . 1 . 143 . . 466 PHE H . 18911 1 1541 . 1 1 129 129 PHE HA H 1 4.789 0.01 . 1 . 1139 . . 466 PHE HA . 18911 1 1542 . 1 1 129 129 PHE HB2 H 1 3.171 0.01 . 2 . 1136 . . 466 PHE HB2 . 18911 1 1543 . 1 1 129 129 PHE HB3 H 1 2.980 0.01 . 2 . 1138 . . 466 PHE HB3 . 18911 1 1544 . 1 1 129 129 PHE HD1 H 1 7.177 0.01 . 3 . 632 . . 466 PHE HD1 . 18911 1 1545 . 1 1 129 129 PHE HD2 H 1 7.177 0.01 . 3 . 633 . . 466 PHE HD2 . 18911 1 1546 . 1 1 129 129 PHE HE1 H 1 7.244 0.01 . 3 . 636 . . 466 PHE HE1 . 18911 1 1547 . 1 1 129 129 PHE HE2 H 1 7.244 0.01 . 3 . 637 . . 466 PHE HE2 . 18911 1 1548 . 1 1 129 129 PHE HZ H 1 7.230 0.01 . 1 . 640 . . 466 PHE HZ . 18911 1 1549 . 1 1 129 129 PHE CA C 13 58.078 0.05 . 1 . 1140 . . 466 PHE CA . 18911 1 1550 . 1 1 129 129 PHE CB C 13 41.677 0.05 . 1 . 1137 . . 466 PHE CB . 18911 1 1551 . 1 1 129 129 PHE CD1 C 13 132.775 0.05 . 3 . 634 . . 466 PHE CD1 . 18911 1 1552 . 1 1 129 129 PHE CD2 C 13 132.775 0.05 . 3 . 635 . . 466 PHE CD2 . 18911 1 1553 . 1 1 129 129 PHE CE1 C 13 130.726 0.05 . 3 . 638 . . 466 PHE CE1 . 18911 1 1554 . 1 1 129 129 PHE CE2 C 13 130.726 0.05 . 3 . 639 . . 466 PHE CE2 . 18911 1 1555 . 1 1 129 129 PHE CZ C 13 129.074 0.05 . 1 . 641 . . 466 PHE CZ . 18911 1 1556 . 1 1 129 129 PHE N N 15 131.709 0.05 . 1 . 144 . . 466 PHE N . 18911 1 stop_ save_