data_17680 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17680 _Entry.Title ; Solution structure of Helix-RING domain in the Tyr363 phosphorylated form. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-06-01 _Entry.Accession_date 2011-06-01 _Entry.Last_release_date 2012-02-22 _Entry.Original_release_date 2012-02-22 _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 Hiroyuki Kumeta . . . 17680 2 Yoshihiro Kobashigawa . . . 17680 3 Fuyuhiko Inagaki . . . 17680 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17680 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 351 17680 '15N chemical shifts' 84 17680 '1H chemical shifts' 555 17680 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-02-22 2011-06-01 original author . 17680 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LDR 'BMRB Entry Tracking System' 17680 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17680 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22158902 _Citation.Full_citation . _Citation.Title 'Autoinhibition and phosphorylation-induced activation mechanisms of human cancer and autoimmune disease-related E3 protein Cbl-b.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 108 _Citation.Journal_issue 51 _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 20579 _Citation.Page_last 20584 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yoshihiro Kobashigawa . . . 17680 1 2 Akira Tomitaka . . . 17680 1 3 Hiroyuki Kumeta . . . 17680 1 4 Nobuo Noda . N. . 17680 1 5 Masaya Yamaguchi . . . 17680 1 6 Fuyuhiko Inagaki . . . 17680 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17680 _Assembly.ID 1 _Assembly.Name CBLB-pY-H-RING _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CBLB-pY-H-RING 1 $CBLB-pY-H-RING A . yes native no no . . . 17680 1 2 Zinc_1 2 $ZN B . no native no no . . . 17680 1 3 Zinc_2 2 $ZN B . no native no no . . . 17680 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 Coordination single . 1 CBLB-pY-H-RING 1 CYS 29 29 SG . 2 Zinc_1 2 ZN 1 1 ZN . CBLB-pY-H-RING 373 CYS SG . Zinc_1 1 ZN ZN 15032 1 2 Coordination single . 1 CBLB-pY-H-RING 1 CYS 32 32 SG . 2 Zinc_1 2 ZN 1 1 ZN . CBLB-pY-H-RING 376 CYS SG . Zinc_1 1 ZN ZN 15032 1 3 Coordination single . 1 CBLB-pY-H-RING 1 CYS 49 49 SG . 2 Zinc_1 2 ZN 1 1 ZN . CBLB-pY-H-RING 393 CYS SG . Zinc_1 1 ZN ZN 15032 1 4 Coordination single . 1 CBLB-pY-H-RING 1 CYS 52 52 SG . 2 Zinc_1 2 ZN 1 1 ZN . CBLB-pY-H-RING 396 CYS SG . Zinc_1 1 ZN ZN 15032 1 5 Coordination single . 1 CBLB-pY-H-RING 1 CYS 44 44 SG . 3 Zinc_2 2 ZN 1 1 ZN . CBLB-pY-H-RING 388 CYS SG . Zinc_2 1 ZN ZN 15032 1 6 Coordination single . 1 CBLB-pY-H-RING 1 CYS 64 64 SG . 3 Zinc_2 2 ZN 1 1 ZN . CBLB-pY-H-RING 408 CYS SG . Zinc_2 1 ZN ZN 15032 1 7 Coordination single . 1 CBLB-pY-H-RING 1 CYS 67 67 SG . 3 Zinc_2 2 ZN 1 1 ZN . CBLB-pY-H-RING 411 CYS SG . Zinc_2 1 ZN ZN 15032 1 8 Coordination single . 1 CBLB-pY-H-RING 1 HIS 46 46 ND1 . 3 Zinc_2 2 ZN 1 1 ZN . CBLB-pY-H-RING 390 HIS ND1 . Zinc_2 1 ZN ZN 15032 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CBLB-pY-H-RING _Entity.Sf_category entity _Entity.Sf_framecode CBLB-pY-H-RING _Entity.Entry_ID 17680 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CBLB-pY-H-RING _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPHMGSDHIKVTQEQYELXC EMGSTFQLCKICAENDKDVK IEPCGHLMCTSCLTAWQESD GQGCPFCRCEIKGTEPIIVD PF ; _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LDR . "Solution Structure Of Helix-ring Domain Of Cbl-b In The Tyr363 Phosphorylated Form" . . . . . 100.00 82 100.00 100.00 1.44e-51 . . . . 17680 1 2 no EMBL CAF97501 . "unnamed protein product [Tetraodon nigroviridis]" . . . . . 62.20 939 98.04 98.04 9.99e-27 . . . . 17680 1 3 no GB AAB09292 . "cbl-b truncated form 1 [Homo sapiens]" . . . . . 92.68 810 98.68 98.68 3.66e-44 . . . . 17680 1 4 no GB AAB09293 . "cbl-b truncated form 2 [Homo sapiens]" . . . . . 92.68 770 98.68 98.68 3.33e-44 . . . . 17680 1 5 no GB AAH70806 . "MGC83879 protein [Xenopus laevis]" . . . . . 92.68 764 97.37 98.68 5.05e-44 . . . . 17680 1 6 no GB EAW79751 . "Cas-Br-M (murine) ecotropic retroviral transforming sequence b, isoform CRA_a [Homo sapiens]" . . . . . 92.68 810 98.68 98.68 3.74e-44 . . . . 17680 1 7 no GB EAW79752 . "Cas-Br-M (murine) ecotropic retroviral transforming sequence b, isoform CRA_b [Homo sapiens]" . . . . . 92.68 770 98.68 98.68 3.51e-44 . . . . 17680 1 8 no REF NP_001084790 . "E3 ubiquitin-protein ligase CBL-B-B [Xenopus laevis]" . . . . . 92.68 764 97.37 98.68 5.05e-44 . . . . 17680 1 9 no REF XP_004593274 . "PREDICTED: E3 ubiquitin-protein ligase CBL-B isoform X2 [Ochotona princeps]" . . . . . 92.68 939 98.68 98.68 4.59e-44 . . . . 17680 1 10 no REF XP_005465932 . "PREDICTED: E3 ubiquitin-protein ligase CBL-B-B-like [Oreochromis niloticus]" . . . . . 92.68 966 97.37 98.68 7.07e-44 . . . . 17680 1 11 no REF XP_005466101 . "PREDICTED: E3 ubiquitin-protein ligase CBL-B [Oreochromis niloticus]" . . . . . 92.68 975 97.37 98.68 7.32e-44 . . . . 17680 1 12 no REF XP_005466102 . "PREDICTED: E3 ubiquitin-protein ligase CBL-B [Oreochromis niloticus]" . . . . . 92.68 975 97.37 98.68 7.32e-44 . . . . 17680 1 13 no SP Q6NRE7 . "RecName: Full=E3 ubiquitin-protein ligase CBL-B-B; AltName: Full=SH3-binding protein CBL-B-B; AltName: Full=Signal transduction" . . . . . 92.68 764 97.37 98.68 5.05e-44 . . . . 17680 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 1 345 GLY . 17680 1 2 346 PRO . 17680 1 3 347 HIS . 17680 1 4 348 MET . 17680 1 5 349 GLY . 17680 1 6 350 SER . 17680 1 7 351 ASP . 17680 1 8 352 HIS . 17680 1 9 353 ILE . 17680 1 10 354 LYS . 17680 1 11 355 VAL . 17680 1 12 356 THR . 17680 1 13 357 GLN . 17680 1 14 358 GLU . 17680 1 15 359 GLN . 17680 1 16 360 TYR . 17680 1 17 361 GLU . 17680 1 18 362 LEU . 17680 1 19 363 PTR . 17680 1 20 364 CYS . 17680 1 21 365 GLU . 17680 1 22 366 MET . 17680 1 23 367 GLY . 17680 1 24 368 SER . 17680 1 25 369 THR . 17680 1 26 370 PHE . 17680 1 27 371 GLN . 17680 1 28 372 LEU . 17680 1 29 373 CYS . 17680 1 30 374 LYS . 17680 1 31 375 ILE . 17680 1 32 376 CYS . 17680 1 33 377 ALA . 17680 1 34 378 GLU . 17680 1 35 379 ASN . 17680 1 36 380 ASP . 17680 1 37 381 LYS . 17680 1 38 382 ASP . 17680 1 39 383 VAL . 17680 1 40 384 LYS . 17680 1 41 385 ILE . 17680 1 42 386 GLU . 17680 1 43 387 PRO . 17680 1 44 388 CYS . 17680 1 45 389 GLY . 17680 1 46 390 HIS . 17680 1 47 391 LEU . 17680 1 48 392 MET . 17680 1 49 393 CYS . 17680 1 50 394 THR . 17680 1 51 395 SER . 17680 1 52 396 CYS . 17680 1 53 397 LEU . 17680 1 54 398 THR . 17680 1 55 399 ALA . 17680 1 56 400 TRP . 17680 1 57 401 GLN . 17680 1 58 402 GLU . 17680 1 59 403 SER . 17680 1 60 404 ASP . 17680 1 61 405 GLY . 17680 1 62 406 GLN . 17680 1 63 407 GLY . 17680 1 64 408 CYS . 17680 1 65 409 PRO . 17680 1 66 410 PHE . 17680 1 67 411 CYS . 17680 1 68 412 ARG . 17680 1 69 413 CYS . 17680 1 70 414 GLU . 17680 1 71 415 ILE . 17680 1 72 416 LYS . 17680 1 73 417 GLY . 17680 1 74 418 THR . 17680 1 75 419 GLU . 17680 1 76 420 PRO . 17680 1 77 421 ILE . 17680 1 78 422 ILE . 17680 1 79 423 VAL . 17680 1 80 424 ASP . 17680 1 81 425 PRO . 17680 1 82 426 PHE . 17680 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 17680 1 . PRO 2 2 17680 1 . HIS 3 3 17680 1 . MET 4 4 17680 1 . GLY 5 5 17680 1 . SER 6 6 17680 1 . ASP 7 7 17680 1 . HIS 8 8 17680 1 . ILE 9 9 17680 1 . LYS 10 10 17680 1 . VAL 11 11 17680 1 . THR 12 12 17680 1 . GLN 13 13 17680 1 . GLU 14 14 17680 1 . GLN 15 15 17680 1 . TYR 16 16 17680 1 . GLU 17 17 17680 1 . LEU 18 18 17680 1 . PTR 19 19 17680 1 . CYS 20 20 17680 1 . GLU 21 21 17680 1 . MET 22 22 17680 1 . GLY 23 23 17680 1 . SER 24 24 17680 1 . THR 25 25 17680 1 . PHE 26 26 17680 1 . GLN 27 27 17680 1 . LEU 28 28 17680 1 . CYS 29 29 17680 1 . LYS 30 30 17680 1 . ILE 31 31 17680 1 . CYS 32 32 17680 1 . ALA 33 33 17680 1 . GLU 34 34 17680 1 . ASN 35 35 17680 1 . ASP 36 36 17680 1 . LYS 37 37 17680 1 . ASP 38 38 17680 1 . VAL 39 39 17680 1 . LYS 40 40 17680 1 . ILE 41 41 17680 1 . GLU 42 42 17680 1 . PRO 43 43 17680 1 . CYS 44 44 17680 1 . GLY 45 45 17680 1 . HIS 46 46 17680 1 . LEU 47 47 17680 1 . MET 48 48 17680 1 . CYS 49 49 17680 1 . THR 50 50 17680 1 . SER 51 51 17680 1 . CYS 52 52 17680 1 . LEU 53 53 17680 1 . THR 54 54 17680 1 . ALA 55 55 17680 1 . TRP 56 56 17680 1 . GLN 57 57 17680 1 . GLU 58 58 17680 1 . SER 59 59 17680 1 . ASP 60 60 17680 1 . GLY 61 61 17680 1 . GLN 62 62 17680 1 . GLY 63 63 17680 1 . CYS 64 64 17680 1 . PRO 65 65 17680 1 . PHE 66 66 17680 1 . CYS 67 67 17680 1 . ARG 68 68 17680 1 . CYS 69 69 17680 1 . GLU 70 70 17680 1 . ILE 71 71 17680 1 . LYS 72 72 17680 1 . GLY 73 73 17680 1 . THR 74 74 17680 1 . GLU 75 75 17680 1 . PRO 76 76 17680 1 . ILE 77 77 17680 1 . ILE 78 78 17680 1 . VAL 79 79 17680 1 . ASP 80 80 17680 1 . PRO 81 81 17680 1 . PHE 82 82 17680 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17680 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 17680 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 17680 _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 $CBLB-pY-H-RING . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17680 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 17680 _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 $CBLB-pY-H-RING . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGBHPS . . . . . . 17680 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 17680 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 2 09:48:05 2011 ; _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 InChI=1/Zn/q+2 InChI InChI 1.02b 17680 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 17680 ZN [Zn++] SMILES CACTVS 3.341 17680 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17680 ZN [Zn+2] SMILES ACDLabs 10.04 17680 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17680 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17680 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 17680 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17680 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17680 ZN stop_ save_ save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 17680 _Chem_comp.ID PTR _Chem_comp.Provenance . _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 TYR _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 PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 6 16:10:06 2011 ; _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 c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17680 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17680 PTR DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 17680 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 17680 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 17680 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 17680 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 17680 PTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17680 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 17680 PTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 17680 PTR CA . CA . . C . . S 0 . . . . no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 17680 PTR C . C . . C . . N 0 . . . . no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 17680 PTR O . O . . O . . N 0 . . . . no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 17680 PTR OXT . OXT . . O . . N 0 . . . . no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 17680 PTR CB . CB . . C . . N 0 . . . . no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 17680 PTR CG . CG . . C . . N 0 . . . . yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 17680 PTR CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 17680 PTR CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 17680 PTR CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 17680 PTR CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 17680 PTR CZ . CZ . . C . . N 0 . . . . yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 17680 PTR OH . OH . . O . . N 0 . . . . no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 17680 PTR P . P . . P . . N 0 . . . . no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 17680 PTR O1P . O1P . . O . . N 0 . . . . no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 17680 PTR O2P . O2P . . O . . N 0 . . . . no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 17680 PTR O3P . O3P . . O . . N 0 . . . . no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 17680 PTR H . H . . H . . N 0 . . . . no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 17680 PTR HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 17680 PTR HA . HA . . H . . N 0 . . . . no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 17680 PTR HXT . HXT . . H . . N 0 . . . . no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 17680 PTR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 17680 PTR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 17680 PTR HD1 . HD1 . . H . . N 0 . . . . no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 17680 PTR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 17680 PTR HE1 . HE1 . . H . . N 0 . . . . no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 17680 PTR HE2 . HE2 . . H . . N 0 . . . . no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 17680 PTR HO2P . HO2P . . H . . N 0 . . . . no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 17680 PTR HO3P . HO3P . . H . . N 0 . . . . no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 17680 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 17680 PTR 2 . SING N H no N 2 . 17680 PTR 3 . SING N HN2 no N 3 . 17680 PTR 4 . SING CA C no N 4 . 17680 PTR 5 . SING CA CB no N 5 . 17680 PTR 6 . SING CA HA no N 6 . 17680 PTR 7 . DOUB C O no N 7 . 17680 PTR 8 . SING C OXT no N 8 . 17680 PTR 9 . SING OXT HXT no N 9 . 17680 PTR 10 . SING CB CG no N 10 . 17680 PTR 11 . SING CB HB2 no N 11 . 17680 PTR 12 . SING CB HB3 no N 12 . 17680 PTR 13 . DOUB CG CD1 yes N 13 . 17680 PTR 14 . SING CG CD2 yes N 14 . 17680 PTR 15 . SING CD1 CE1 yes N 15 . 17680 PTR 16 . SING CD1 HD1 no N 16 . 17680 PTR 17 . DOUB CD2 CE2 yes N 17 . 17680 PTR 18 . SING CD2 HD2 no N 18 . 17680 PTR 19 . DOUB CE1 CZ yes N 19 . 17680 PTR 20 . SING CE1 HE1 no N 20 . 17680 PTR 21 . SING CE2 CZ yes N 21 . 17680 PTR 22 . SING CE2 HE2 no N 22 . 17680 PTR 23 . SING CZ OH no N 23 . 17680 PTR 24 . SING OH P no N 24 . 17680 PTR 25 . DOUB P O1P no N 25 . 17680 PTR 26 . SING P O2P no N 26 . 17680 PTR 27 . SING P O3P no N 27 . 17680 PTR 28 . SING O2P HO2P no N 28 . 17680 PTR 29 . SING O3P HO3P no N 29 . 17680 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17680 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CBLB-pY-H-RING '[U-99% 13C; U-99% 15N]' . . 1 $CBLB-pY-H-RING . . 0.4 . . mM . . . . 17680 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17680 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17680 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17680 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 17680 1 pH 6.3 . pH 17680 1 pressure 1 . atm 17680 1 temperature 298 . K 17680 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 17680 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17680 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17680 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17680 _Software.ID 2 _Software.Name NMRPipe _Software.Version 5.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17680 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17680 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17680 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.111 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17680 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17680 3 refinement 17680 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17680 _Software.ID 4 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17680 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17680 4 'structure solution' 17680 4 stop_ save_ save_RNMRTK _Software.Sf_category software _Software.Sf_framecode RNMRTK _Software.Entry_ID 17680 _Software.ID 5 _Software.Name RNMRTK _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Hock . . 17680 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17680 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17680 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17680 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17680 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17680 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 17680 1 2 spectrometer_2 Varian INOVA . 800 . . . 17680 1 3 spectrometer_3 Varian INOVA . 800 . . . 17680 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 17680 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17680 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17680 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17680 1 4 '3D HCCH-TOCSY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17680 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17680 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17680 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17680 1 8 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17680 1 9 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17680 1 10 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17680 1 11 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17680 1 12 '3D HN(CA)HA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17680 1 13 '2D HbCbCgCdHd' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17680 1 14 '2D HbCbCgCdCeHe' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17680 1 15 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17680 1 16 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17680 1 17 '3D HCCH-TOCSY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17680 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17680 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 17680 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17680 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17680 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17680 _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 . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17680 1 2 '2D 1H-13C HSQC aliphatic' . . . 17680 1 3 '2D 1H-13C HSQC aromatic' . . . 17680 1 5 '3D 1H-15N NOESY' . . . 17680 1 15 '3D 1H-13C NOESY aliphatic' . . . 17680 1 16 '3D 1H-13C NOESY aromatic' . . . 17680 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.974 0.01 . 2 . . . A 345 GLY HA2 . 17680 1 2 . 1 1 1 1 GLY HA3 H 1 3.974 0.01 . 2 . . . A 345 GLY HA3 . 17680 1 3 . 1 1 1 1 GLY CA C 13 43.357 0.1 . 1 . . . A 345 GLY CA . 17680 1 4 . 1 1 2 2 PRO HA H 1 4.441 0.01 . 1 . . . A 346 PRO HA . 17680 1 5 . 1 1 2 2 PRO HB2 H 1 2.252 0.01 . 2 . . . A 346 PRO HB2 . 17680 1 6 . 1 1 2 2 PRO HB3 H 1 1.842 0.01 . 2 . . . A 346 PRO HB3 . 17680 1 7 . 1 1 2 2 PRO HG2 H 1 1.934 0.01 . 2 . . . A 346 PRO HG2 . 17680 1 8 . 1 1 2 2 PRO HG3 H 1 1.997 0.01 . 2 . . . A 346 PRO HG3 . 17680 1 9 . 1 1 2 2 PRO HD2 H 1 3.552 0.01 . 2 . . . A 346 PRO HD2 . 17680 1 10 . 1 1 2 2 PRO HD3 H 1 3.552 0.01 . 2 . . . A 346 PRO HD3 . 17680 1 11 . 1 1 2 2 PRO C C 13 176.556 0.1 . 1 . . . A 346 PRO C . 17680 1 12 . 1 1 2 2 PRO CA C 13 63.014 0.1 . 1 . . . A 346 PRO CA . 17680 1 13 . 1 1 2 2 PRO CB C 13 32.327 0.1 . 1 . . . A 346 PRO CB . 17680 1 14 . 1 1 2 2 PRO CG C 13 26.985 0.1 . 1 . . . A 346 PRO CG . 17680 1 15 . 1 1 2 2 PRO CD C 13 49.632 0.1 . 1 . . . A 346 PRO CD . 17680 1 16 . 1 1 3 3 HIS H H 1 8.640 0.01 . 1 . . . A 347 HIS H . 17680 1 17 . 1 1 3 3 HIS HA H 1 4.645 0.01 . 1 . . . A 347 HIS HA . 17680 1 18 . 1 1 3 3 HIS HB2 H 1 3.157 0.01 . 2 . . . A 347 HIS HB2 . 17680 1 19 . 1 1 3 3 HIS HB3 H 1 3.185 0.01 . 2 . . . A 347 HIS HB3 . 17680 1 20 . 1 1 3 3 HIS HD2 H 1 7.194 0.01 . 1 . . . A 347 HIS HD2 . 17680 1 21 . 1 1 3 3 HIS HE1 H 1 8.235 0.01 . 1 . . . A 347 HIS HE1 . 17680 1 22 . 1 1 3 3 HIS C C 13 174.925 0.1 . 1 . . . A 347 HIS C . 17680 1 23 . 1 1 3 3 HIS CA C 13 55.873 0.1 . 1 . . . A 347 HIS CA . 17680 1 24 . 1 1 3 3 HIS CB C 13 29.790 0.1 . 1 . . . A 347 HIS CB . 17680 1 25 . 1 1 3 3 HIS CD2 C 13 120.474 0.1 . 1 . . . A 347 HIS CD2 . 17680 1 26 . 1 1 3 3 HIS CE1 C 13 137.557 0.1 . 1 . . . A 347 HIS CE1 . 17680 1 27 . 1 1 3 3 HIS N N 15 119.756 0.1 . 1 . . . A 347 HIS N . 17680 1 28 . 1 1 4 4 MET H H 1 8.491 0.01 . 1 . . . A 348 MET H . 17680 1 29 . 1 1 4 4 MET HA H 1 4.493 0.01 . 1 . . . A 348 MET HA . 17680 1 30 . 1 1 4 4 MET HB2 H 1 1.979 0.01 . 2 . . . A 348 MET HB2 . 17680 1 31 . 1 1 4 4 MET HB3 H 1 2.086 0.01 . 2 . . . A 348 MET HB3 . 17680 1 32 . 1 1 4 4 MET HG2 H 1 2.490 0.01 . 2 . . . A 348 MET HG2 . 17680 1 33 . 1 1 4 4 MET HG3 H 1 2.576 0.01 . 2 . . . A 348 MET HG3 . 17680 1 34 . 1 1 4 4 MET HE1 H 1 2.075 0.01 . 1 . . . A 348 MET HE1 . 17680 1 35 . 1 1 4 4 MET HE2 H 1 2.075 0.01 . 1 . . . A 348 MET HE2 . 17680 1 36 . 1 1 4 4 MET HE3 H 1 2.075 0.01 . 1 . . . A 348 MET HE3 . 17680 1 37 . 1 1 4 4 MET C C 13 176.463 0.1 . 1 . . . A 348 MET C . 17680 1 38 . 1 1 4 4 MET CA C 13 55.532 0.1 . 1 . . . A 348 MET CA . 17680 1 39 . 1 1 4 4 MET CB C 13 32.827 0.1 . 1 . . . A 348 MET CB . 17680 1 40 . 1 1 4 4 MET CG C 13 31.887 0.1 . 1 . . . A 348 MET CG . 17680 1 41 . 1 1 4 4 MET CE C 13 16.873 0.1 . 1 . . . A 348 MET CE . 17680 1 42 . 1 1 4 4 MET N N 15 122.656 0.1 . 1 . . . A 348 MET N . 17680 1 43 . 1 1 5 5 GLY H H 1 8.471 0.01 . 1 . . . A 349 GLY H . 17680 1 44 . 1 1 5 5 GLY HA2 H 1 3.995 0.01 . 2 . . . A 349 GLY HA2 . 17680 1 45 . 1 1 5 5 GLY HA3 H 1 3.995 0.01 . 2 . . . A 349 GLY HA3 . 17680 1 46 . 1 1 5 5 GLY C C 13 173.953 0.1 . 1 . . . A 349 GLY C . 17680 1 47 . 1 1 5 5 GLY CA C 13 45.190 0.1 . 1 . . . A 349 GLY CA . 17680 1 48 . 1 1 5 5 GLY N N 15 110.488 0.1 . 1 . . . A 349 GLY N . 17680 1 49 . 1 1 6 6 SER H H 1 8.159 0.01 . 1 . . . A 350 SER H . 17680 1 50 . 1 1 6 6 SER HA H 1 4.471 0.01 . 1 . . . A 350 SER HA . 17680 1 51 . 1 1 6 6 SER HB2 H 1 3.675 0.01 . 2 . . . A 350 SER HB2 . 17680 1 52 . 1 1 6 6 SER HB3 H 1 3.675 0.01 . 2 . . . A 350 SER HB3 . 17680 1 53 . 1 1 6 6 SER C C 13 173.866 0.1 . 1 . . . A 350 SER C . 17680 1 54 . 1 1 6 6 SER CA C 13 58.451 0.1 . 1 . . . A 350 SER CA . 17680 1 55 . 1 1 6 6 SER CB C 13 63.951 0.1 . 1 . . . A 350 SER CB . 17680 1 56 . 1 1 6 6 SER N N 15 115.820 0.1 . 1 . . . A 350 SER N . 17680 1 57 . 1 1 7 7 ASP H H 1 8.604 0.01 . 1 . . . A 351 ASP H . 17680 1 58 . 1 1 7 7 ASP HA H 1 4.692 0.01 . 1 . . . A 351 ASP HA . 17680 1 59 . 1 1 7 7 ASP HB2 H 1 2.642 0.01 . 2 . . . A 351 ASP HB2 . 17680 1 60 . 1 1 7 7 ASP HB3 H 1 2.697 0.01 . 2 . . . A 351 ASP HB3 . 17680 1 61 . 1 1 7 7 ASP C C 13 175.491 0.1 . 1 . . . A 351 ASP C . 17680 1 62 . 1 1 7 7 ASP CA C 13 54.435 0.1 . 1 . . . A 351 ASP CA . 17680 1 63 . 1 1 7 7 ASP CB C 13 41.056 0.1 . 1 . . . A 351 ASP CB . 17680 1 64 . 1 1 7 7 ASP N N 15 123.070 0.1 . 1 . . . A 351 ASP N . 17680 1 65 . 1 1 8 8 HIS H H 1 8.528 0.01 . 1 . . . A 352 HIS H . 17680 1 66 . 1 1 8 8 HIS HA H 1 5.391 0.01 . 1 . . . A 352 HIS HA . 17680 1 67 . 1 1 8 8 HIS HB2 H 1 3.024 0.01 . 2 . . . A 352 HIS HB2 . 17680 1 68 . 1 1 8 8 HIS HB3 H 1 3.024 0.01 . 2 . . . A 352 HIS HB3 . 17680 1 69 . 1 1 8 8 HIS HD2 H 1 7.386 0.01 . 1 . . . A 352 HIS HD2 . 17680 1 70 . 1 1 8 8 HIS HE1 H 1 8.575 0.01 . 1 . . . A 352 HIS HE1 . 17680 1 71 . 1 1 8 8 HIS C C 13 175.217 0.1 . 1 . . . A 352 HIS C . 17680 1 72 . 1 1 8 8 HIS CA C 13 54.462 0.1 . 1 . . . A 352 HIS CA . 17680 1 73 . 1 1 8 8 HIS CB C 13 29.844 0.1 . 1 . . . A 352 HIS CB . 17680 1 74 . 1 1 8 8 HIS CD2 C 13 118.571 0.1 . 1 . . . A 352 HIS CD2 . 17680 1 75 . 1 1 8 8 HIS CE1 C 13 135.105 0.1 . 1 . . . A 352 HIS CE1 . 17680 1 76 . 1 1 8 8 HIS N N 15 119.062 0.1 . 1 . . . A 352 HIS N . 17680 1 77 . 1 1 9 9 ILE H H 1 9.036 0.01 . 1 . . . A 353 ILE H . 17680 1 78 . 1 1 9 9 ILE HA H 1 4.247 0.01 . 1 . . . A 353 ILE HA . 17680 1 79 . 1 1 9 9 ILE HB H 1 1.734 0.01 . 1 . . . A 353 ILE HB . 17680 1 80 . 1 1 9 9 ILE HG12 H 1 1.124 0.01 . 2 . . . A 353 ILE HG12 . 17680 1 81 . 1 1 9 9 ILE HG13 H 1 1.444 0.01 . 2 . . . A 353 ILE HG13 . 17680 1 82 . 1 1 9 9 ILE HG21 H 1 0.852 0.01 . 1 . . . A 353 ILE HG21 . 17680 1 83 . 1 1 9 9 ILE HG22 H 1 0.852 0.01 . 1 . . . A 353 ILE HG22 . 17680 1 84 . 1 1 9 9 ILE HG23 H 1 0.852 0.01 . 1 . . . A 353 ILE HG23 . 17680 1 85 . 1 1 9 9 ILE HD11 H 1 0.871 0.01 . 1 . . . A 353 ILE HD11 . 17680 1 86 . 1 1 9 9 ILE HD12 H 1 0.871 0.01 . 1 . . . A 353 ILE HD12 . 17680 1 87 . 1 1 9 9 ILE HD13 H 1 0.871 0.01 . 1 . . . A 353 ILE HD13 . 17680 1 88 . 1 1 9 9 ILE C C 13 174.083 0.1 . 1 . . . A 353 ILE C . 17680 1 89 . 1 1 9 9 ILE CA C 13 60.284 0.1 . 1 . . . A 353 ILE CA . 17680 1 90 . 1 1 9 9 ILE CB C 13 40.211 0.1 . 1 . . . A 353 ILE CB . 17680 1 91 . 1 1 9 9 ILE CG1 C 13 27.508 0.1 . 1 . . . A 353 ILE CG1 . 17680 1 92 . 1 1 9 9 ILE CG2 C 13 17.179 0.1 . 1 . . . A 353 ILE CG2 . 17680 1 93 . 1 1 9 9 ILE CD1 C 13 13.541 0.1 . 1 . . . A 353 ILE CD1 . 17680 1 94 . 1 1 9 9 ILE N N 15 124.110 0.1 . 1 . . . A 353 ILE N . 17680 1 95 . 1 1 10 10 LYS H H 1 8.511 0.01 . 1 . . . A 354 LYS H . 17680 1 96 . 1 1 10 10 LYS HA H 1 4.876 0.01 . 1 . . . A 354 LYS HA . 17680 1 97 . 1 1 10 10 LYS HB2 H 1 1.727 0.01 . 2 . . . A 354 LYS HB2 . 17680 1 98 . 1 1 10 10 LYS HB3 H 1 1.808 0.01 . 2 . . . A 354 LYS HB3 . 17680 1 99 . 1 1 10 10 LYS HG2 H 1 1.351 0.01 . 2 . . . A 354 LYS HG2 . 17680 1 100 . 1 1 10 10 LYS HG3 H 1 1.455 0.01 . 2 . . . A 354 LYS HG3 . 17680 1 101 . 1 1 10 10 LYS HD2 H 1 1.618 0.01 . 2 . . . A 354 LYS HD2 . 17680 1 102 . 1 1 10 10 LYS HD3 H 1 1.720 0.01 . 2 . . . A 354 LYS HD3 . 17680 1 103 . 1 1 10 10 LYS HE2 H 1 2.946 0.01 . 2 . . . A 354 LYS HE2 . 17680 1 104 . 1 1 10 10 LYS HE3 H 1 2.993 0.01 . 2 . . . A 354 LYS HE3 . 17680 1 105 . 1 1 10 10 LYS C C 13 176.223 0.1 . 1 . . . A 354 LYS C . 17680 1 106 . 1 1 10 10 LYS CA C 13 54.432 0.1 . 1 . . . A 354 LYS CA . 17680 1 107 . 1 1 10 10 LYS CB C 13 33.258 0.1 . 1 . . . A 354 LYS CB . 17680 1 108 . 1 1 10 10 LYS CG C 13 24.645 0.1 . 1 . . . A 354 LYS CG . 17680 1 109 . 1 1 10 10 LYS CD C 13 28.955 0.1 . 1 . . . A 354 LYS CD . 17680 1 110 . 1 1 10 10 LYS CE C 13 42.508 0.1 . 1 . . . A 354 LYS CE . 17680 1 111 . 1 1 10 10 LYS N N 15 127.316 0.1 . 1 . . . A 354 LYS N . 17680 1 112 . 1 1 11 11 VAL H H 1 8.165 0.01 . 1 . . . A 355 VAL H . 17680 1 113 . 1 1 11 11 VAL HA H 1 3.583 0.01 . 1 . . . A 355 VAL HA . 17680 1 114 . 1 1 11 11 VAL HB H 1 2.032 0.01 . 1 . . . A 355 VAL HB . 17680 1 115 . 1 1 11 11 VAL HG11 H 1 0.885 0.01 . 2 . . . A 355 VAL HG11 . 17680 1 116 . 1 1 11 11 VAL HG12 H 1 0.885 0.01 . 2 . . . A 355 VAL HG12 . 17680 1 117 . 1 1 11 11 VAL HG13 H 1 0.885 0.01 . 2 . . . A 355 VAL HG13 . 17680 1 118 . 1 1 11 11 VAL HG21 H 1 1.100 0.01 . 2 . . . A 355 VAL HG21 . 17680 1 119 . 1 1 11 11 VAL HG22 H 1 1.100 0.01 . 2 . . . A 355 VAL HG22 . 17680 1 120 . 1 1 11 11 VAL HG23 H 1 1.100 0.01 . 2 . . . A 355 VAL HG23 . 17680 1 121 . 1 1 11 11 VAL C C 13 176.103 0.1 . 1 . . . A 355 VAL C . 17680 1 122 . 1 1 11 11 VAL CA C 13 63.542 0.1 . 1 . . . A 355 VAL CA . 17680 1 123 . 1 1 11 11 VAL CB C 13 32.478 0.1 . 1 . . . A 355 VAL CB . 17680 1 124 . 1 1 11 11 VAL CG1 C 13 23.552 0.1 . 2 . . . A 355 VAL CG1 . 17680 1 125 . 1 1 11 11 VAL CG2 C 13 21.615 0.1 . 2 . . . A 355 VAL CG2 . 17680 1 126 . 1 1 11 11 VAL N N 15 127.951 0.1 . 1 . . . A 355 VAL N . 17680 1 127 . 1 1 12 12 THR H H 1 8.238 0.01 . 1 . . . A 356 THR H . 17680 1 128 . 1 1 12 12 THR HA H 1 4.522 0.01 . 1 . . . A 356 THR HA . 17680 1 129 . 1 1 12 12 THR HB H 1 4.751 0.01 . 1 . . . A 356 THR HB . 17680 1 130 . 1 1 12 12 THR HG21 H 1 1.265 0.01 . 1 . . . A 356 THR HG21 . 17680 1 131 . 1 1 12 12 THR HG22 H 1 1.265 0.01 . 1 . . . A 356 THR HG22 . 17680 1 132 . 1 1 12 12 THR HG23 H 1 1.265 0.01 . 1 . . . A 356 THR HG23 . 17680 1 133 . 1 1 12 12 THR C C 13 175.140 0.1 . 1 . . . A 356 THR C . 17680 1 134 . 1 1 12 12 THR CA C 13 60.475 0.1 . 1 . . . A 356 THR CA . 17680 1 135 . 1 1 12 12 THR CB C 13 71.485 0.1 . 1 . . . A 356 THR CB . 17680 1 136 . 1 1 12 12 THR CG2 C 13 21.933 0.1 . 1 . . . A 356 THR CG2 . 17680 1 137 . 1 1 12 12 THR N N 15 117.868 0.1 . 1 . . . A 356 THR N . 17680 1 138 . 1 1 13 13 GLN H H 1 9.062 0.01 . 1 . . . A 357 GLN H . 17680 1 139 . 1 1 13 13 GLN HA H 1 3.176 0.01 . 1 . . . A 357 GLN HA . 17680 1 140 . 1 1 13 13 GLN HB2 H 1 1.917 0.01 . 2 . . . A 357 GLN HB2 . 17680 1 141 . 1 1 13 13 GLN HB3 H 1 2.216 0.01 . 2 . . . A 357 GLN HB3 . 17680 1 142 . 1 1 13 13 GLN HG2 H 1 2.225 0.01 . 2 . . . A 357 GLN HG2 . 17680 1 143 . 1 1 13 13 GLN HG3 H 1 2.298 0.01 . 2 . . . A 357 GLN HG3 . 17680 1 144 . 1 1 13 13 GLN HE21 H 1 7.861 0.01 . 2 . . . A 357 GLN HE21 . 17680 1 145 . 1 1 13 13 GLN HE22 H 1 6.816 0.01 . 2 . . . A 357 GLN HE22 . 17680 1 146 . 1 1 13 13 GLN C C 13 177.435 0.1 . 1 . . . A 357 GLN C . 17680 1 147 . 1 1 13 13 GLN CA C 13 59.535 0.1 . 1 . . . A 357 GLN CA . 17680 1 148 . 1 1 13 13 GLN CB C 13 27.883 0.1 . 1 . . . A 357 GLN CB . 17680 1 149 . 1 1 13 13 GLN CG C 13 33.040 0.1 . 1 . . . A 357 GLN CG . 17680 1 150 . 1 1 13 13 GLN CD C 13 179.865 0.1 . 1 . . . A 357 GLN CD . 17680 1 151 . 1 1 13 13 GLN N N 15 122.022 0.1 . 1 . . . A 357 GLN N . 17680 1 152 . 1 1 13 13 GLN NE2 N 15 112.306 0.1 . 1 . . . A 357 GLN NE2 . 17680 1 153 . 1 1 14 14 GLU H H 1 8.637 0.01 . 1 . . . A 358 GLU H . 17680 1 154 . 1 1 14 14 GLU HA H 1 3.999 0.01 . 1 . . . A 358 GLU HA . 17680 1 155 . 1 1 14 14 GLU HB2 H 1 1.893 0.01 . 2 . . . A 358 GLU HB2 . 17680 1 156 . 1 1 14 14 GLU HB3 H 1 2.027 0.01 . 2 . . . A 358 GLU HB3 . 17680 1 157 . 1 1 14 14 GLU HG2 H 1 2.279 0.01 . 2 . . . A 358 GLU HG2 . 17680 1 158 . 1 1 14 14 GLU HG3 H 1 2.318 0.01 . 2 . . . A 358 GLU HG3 . 17680 1 159 . 1 1 14 14 GLU C C 13 179.826 0.1 . 1 . . . A 358 GLU C . 17680 1 160 . 1 1 14 14 GLU CA C 13 60.082 0.1 . 1 . . . A 358 GLU CA . 17680 1 161 . 1 1 14 14 GLU CB C 13 29.215 0.1 . 1 . . . A 358 GLU CB . 17680 1 162 . 1 1 14 14 GLU CG C 13 36.843 0.1 . 1 . . . A 358 GLU CG . 17680 1 163 . 1 1 14 14 GLU N N 15 117.229 0.1 . 1 . . . A 358 GLU N . 17680 1 164 . 1 1 15 15 GLN H H 1 7.633 0.01 . 1 . . . A 359 GLN H . 17680 1 165 . 1 1 15 15 GLN HA H 1 4.090 0.01 . 1 . . . A 359 GLN HA . 17680 1 166 . 1 1 15 15 GLN HB2 H 1 1.718 0.01 . 2 . . . A 359 GLN HB2 . 17680 1 167 . 1 1 15 15 GLN HB3 H 1 2.373 0.01 . 2 . . . A 359 GLN HB3 . 17680 1 168 . 1 1 15 15 GLN HG2 H 1 2.385 0.01 . 2 . . . A 359 GLN HG2 . 17680 1 169 . 1 1 15 15 GLN HG3 H 1 2.446 0.01 . 2 . . . A 359 GLN HG3 . 17680 1 170 . 1 1 15 15 GLN HE21 H 1 7.454 0.01 . 2 . . . A 359 GLN HE21 . 17680 1 171 . 1 1 15 15 GLN HE22 H 1 5.881 0.01 . 2 . . . A 359 GLN HE22 . 17680 1 172 . 1 1 15 15 GLN C C 13 177.583 0.1 . 1 . . . A 359 GLN C . 17680 1 173 . 1 1 15 15 GLN CA C 13 58.937 0.1 . 1 . . . A 359 GLN CA . 17680 1 174 . 1 1 15 15 GLN CB C 13 29.541 0.1 . 1 . . . A 359 GLN CB . 17680 1 175 . 1 1 15 15 GLN CG C 13 34.337 0.1 . 1 . . . A 359 GLN CG . 17680 1 176 . 1 1 15 15 GLN CD C 13 178.748 0.1 . 1 . . . A 359 GLN CD . 17680 1 177 . 1 1 15 15 GLN N N 15 119.439 0.1 . 1 . . . A 359 GLN N . 17680 1 178 . 1 1 15 15 GLN NE2 N 15 109.470 0.1 . 1 . . . A 359 GLN NE2 . 17680 1 179 . 1 1 16 16 TYR H H 1 8.695 0.01 . 1 . . . A 360 TYR H . 17680 1 180 . 1 1 16 16 TYR HA H 1 4.391 0.01 . 1 . . . A 360 TYR HA . 17680 1 181 . 1 1 16 16 TYR HB2 H 1 2.608 0.01 . 2 . . . A 360 TYR HB2 . 17680 1 182 . 1 1 16 16 TYR HB3 H 1 2.608 0.01 . 2 . . . A 360 TYR HB3 . 17680 1 183 . 1 1 16 16 TYR HD1 H 1 6.915 0.01 . 3 . . . A 360 TYR HD1 . 17680 1 184 . 1 1 16 16 TYR HD2 H 1 6.915 0.01 . 3 . . . A 360 TYR HD2 . 17680 1 185 . 1 1 16 16 TYR HE1 H 1 6.858 0.01 . 3 . . . A 360 TYR HE1 . 17680 1 186 . 1 1 16 16 TYR HE2 H 1 6.858 0.01 . 3 . . . A 360 TYR HE2 . 17680 1 187 . 1 1 16 16 TYR C C 13 178.715 0.1 . 1 . . . A 360 TYR C . 17680 1 188 . 1 1 16 16 TYR CA C 13 61.026 0.1 . 1 . . . A 360 TYR CA . 17680 1 189 . 1 1 16 16 TYR CB C 13 38.252 0.1 . 1 . . . A 360 TYR CB . 17680 1 190 . 1 1 16 16 TYR CD2 C 13 133.505 0.1 . 3 . . . A 360 TYR CD2 . 17680 1 191 . 1 1 16 16 TYR CE2 C 13 118.466 0.1 . 3 . . . A 360 TYR CE2 . 17680 1 192 . 1 1 16 16 TYR N N 15 120.834 0.1 . 1 . . . A 360 TYR N . 17680 1 193 . 1 1 17 17 GLU H H 1 8.566 0.01 . 1 . . . A 361 GLU H . 17680 1 194 . 1 1 17 17 GLU HA H 1 3.656 0.01 . 1 . . . A 361 GLU HA . 17680 1 195 . 1 1 17 17 GLU HB2 H 1 1.991 0.01 . 2 . . . A 361 GLU HB2 . 17680 1 196 . 1 1 17 17 GLU HB3 H 1 2.051 0.01 . 2 . . . A 361 GLU HB3 . 17680 1 197 . 1 1 17 17 GLU HG2 H 1 2.330 0.01 . 2 . . . A 361 GLU HG2 . 17680 1 198 . 1 1 17 17 GLU HG3 H 1 2.634 0.01 . 2 . . . A 361 GLU HG3 . 17680 1 199 . 1 1 17 17 GLU C C 13 179.175 0.1 . 1 . . . A 361 GLU C . 17680 1 200 . 1 1 17 17 GLU CA C 13 59.826 0.1 . 1 . . . A 361 GLU CA . 17680 1 201 . 1 1 17 17 GLU CB C 13 29.311 0.1 . 1 . . . A 361 GLU CB . 17680 1 202 . 1 1 17 17 GLU CG C 13 37.005 0.1 . 1 . . . A 361 GLU CG . 17680 1 203 . 1 1 17 17 GLU N N 15 118.936 0.1 . 1 . . . A 361 GLU N . 17680 1 204 . 1 1 18 18 LEU H H 1 7.735 0.01 . 1 . . . A 362 LEU H . 17680 1 205 . 1 1 18 18 LEU HA H 1 4.026 0.01 . 1 . . . A 362 LEU HA . 17680 1 206 . 1 1 18 18 LEU HB2 H 1 1.692 0.01 . 2 . . . A 362 LEU HB2 . 17680 1 207 . 1 1 18 18 LEU HB3 H 1 1.692 0.01 . 2 . . . A 362 LEU HB3 . 17680 1 208 . 1 1 18 18 LEU HG H 1 1.320 0.01 . 1 . . . A 362 LEU HG . 17680 1 209 . 1 1 18 18 LEU HD11 H 1 0.666 0.01 . 2 . . . A 362 LEU HD11 . 17680 1 210 . 1 1 18 18 LEU HD12 H 1 0.666 0.01 . 2 . . . A 362 LEU HD12 . 17680 1 211 . 1 1 18 18 LEU HD13 H 1 0.666 0.01 . 2 . . . A 362 LEU HD13 . 17680 1 212 . 1 1 18 18 LEU HD21 H 1 0.754 0.01 . 2 . . . A 362 LEU HD21 . 17680 1 213 . 1 1 18 18 LEU HD22 H 1 0.754 0.01 . 2 . . . A 362 LEU HD22 . 17680 1 214 . 1 1 18 18 LEU HD23 H 1 0.754 0.01 . 2 . . . A 362 LEU HD23 . 17680 1 215 . 1 1 18 18 LEU C C 13 179.797 0.1 . 1 . . . A 362 LEU C . 17680 1 216 . 1 1 18 18 LEU CA C 13 58.266 0.1 . 1 . . . A 362 LEU CA . 17680 1 217 . 1 1 18 18 LEU CB C 13 41.950 0.1 . 1 . . . A 362 LEU CB . 17680 1 218 . 1 1 18 18 LEU CG C 13 26.749 0.1 . 1 . . . A 362 LEU CG . 17680 1 219 . 1 1 18 18 LEU CD1 C 13 24.660 0.1 . 2 . . . A 362 LEU CD1 . 17680 1 220 . 1 1 18 18 LEU CD2 C 13 24.200 0.1 . 2 . . . A 362 LEU CD2 . 17680 1 221 . 1 1 18 18 LEU N N 15 121.473 0.1 . 1 . . . A 362 LEU N . 17680 1 222 . 1 1 19 19 PTR C C 13 179.207 0.1 . 1 . . . A 363 PTR C . 17680 1 223 . 1 1 19 19 PTR CA C 13 63.308 0.1 . 1 . . . A 363 PTR CA . 17680 1 224 . 1 1 19 19 PTR CB C 13 36.998 0.1 . 1 . . . A 363 PTR CB . 17680 1 225 . 1 1 19 19 PTR CD1 C 13 132.357 0.1 . 3 . . . A 363 PTR CD1 . 17680 1 226 . 1 1 19 19 PTR CE1 C 13 121.313 0.1 . 3 . . . A 363 PTR CE1 . 17680 1 227 . 1 1 19 19 PTR H H 1 8.471 0.01 . 1 . . . . 363 PTR HN . 17680 1 228 . 1 1 19 19 PTR HA H 1 3.970 0.01 . 1 . . . A 363 PTR HA . 17680 1 229 . 1 1 19 19 PTR HB2 H 1 2.463 0.01 . 2 . . . . 363 PTR HB2 . 17680 1 230 . 1 1 19 19 PTR HB3 H 1 2.963 0.01 . 2 . . . A 363 PTR HB2 . 17680 1 231 . 1 1 19 19 PTR HD1 H 1 7.448 0.01 . 3 . . . A 363 PTR HD1 . 17680 1 232 . 1 1 19 19 PTR HD2 H 1 7.448 0.01 . 3 . . . A 363 PTR HD2 . 17680 1 233 . 1 1 19 19 PTR HE1 H 1 7.188 0.01 . 3 . . . A 363 PTR HE1 . 17680 1 234 . 1 1 19 19 PTR HE2 H 1 7.188 0.01 . 3 . . . A 363 PTR HE2 . 17680 1 235 . 1 1 19 19 PTR N N 15 116.388 0.1 . 1 . . . A 363 PTR N . 17680 1 236 . 1 1 20 20 CYS H H 1 8.511 0.01 . 1 . . . A 364 CYS H . 17680 1 237 . 1 1 20 20 CYS HA H 1 4.116 0.01 . 1 . . . A 364 CYS HA . 17680 1 238 . 1 1 20 20 CYS HB2 H 1 2.717 0.01 . 2 . . . A 364 CYS HB2 . 17680 1 239 . 1 1 20 20 CYS HB3 H 1 2.774 0.01 . 2 . . . A 364 CYS HB3 . 17680 1 240 . 1 1 20 20 CYS C C 13 178.986 0.1 . 1 . . . A 364 CYS C . 17680 1 241 . 1 1 20 20 CYS CA C 13 63.996 0.1 . 1 . . . A 364 CYS CA . 17680 1 242 . 1 1 20 20 CYS CB C 13 26.027 0.1 . 1 . . . A 364 CYS CB . 17680 1 243 . 1 1 20 20 CYS N N 15 120.249 0.1 . 1 . . . A 364 CYS N . 17680 1 244 . 1 1 21 21 GLU H H 1 7.672 0.01 . 1 . . . A 365 GLU H . 17680 1 245 . 1 1 21 21 GLU HA H 1 4.019 0.01 . 1 . . . A 365 GLU HA . 17680 1 246 . 1 1 21 21 GLU HB2 H 1 2.122 0.01 . 2 . . . A 365 GLU HB2 . 17680 1 247 . 1 1 21 21 GLU HB3 H 1 2.122 0.01 . 2 . . . A 365 GLU HB3 . 17680 1 248 . 1 1 21 21 GLU HG2 H 1 2.273 0.01 . 2 . . . A 365 GLU HG2 . 17680 1 249 . 1 1 21 21 GLU HG3 H 1 2.393 0.01 . 2 . . . A 365 GLU HG3 . 17680 1 250 . 1 1 21 21 GLU C C 13 177.684 0.1 . 1 . . . A 365 GLU C . 17680 1 251 . 1 1 21 21 GLU CA C 13 59.127 0.1 . 1 . . . A 365 GLU CA . 17680 1 252 . 1 1 21 21 GLU CB C 13 29.054 0.1 . 1 . . . A 365 GLU CB . 17680 1 253 . 1 1 21 21 GLU CG C 13 36.017 0.1 . 1 . . . A 365 GLU CG . 17680 1 254 . 1 1 21 21 GLU N N 15 121.053 0.1 . 1 . . . A 365 GLU N . 17680 1 255 . 1 1 22 22 MET H H 1 7.209 0.01 . 1 . . . A 366 MET H . 17680 1 256 . 1 1 22 22 MET HA H 1 4.408 0.01 . 1 . . . A 366 MET HA . 17680 1 257 . 1 1 22 22 MET HB2 H 1 2.039 0.01 . 2 . . . A 366 MET HB2 . 17680 1 258 . 1 1 22 22 MET HB3 H 1 2.178 0.01 . 2 . . . A 366 MET HB3 . 17680 1 259 . 1 1 22 22 MET HG2 H 1 2.512 0.01 . 2 . . . A 366 MET HG2 . 17680 1 260 . 1 1 22 22 MET HG3 H 1 2.512 0.01 . 2 . . . A 366 MET HG3 . 17680 1 261 . 1 1 22 22 MET HE1 H 1 1.742 0.01 . 1 . . . A 366 MET HE1 . 17680 1 262 . 1 1 22 22 MET HE2 H 1 1.742 0.01 . 1 . . . A 366 MET HE2 . 17680 1 263 . 1 1 22 22 MET HE3 H 1 1.742 0.01 . 1 . . . A 366 MET HE3 . 17680 1 264 . 1 1 22 22 MET C C 13 176.263 0.1 . 1 . . . A 366 MET C . 17680 1 265 . 1 1 22 22 MET CA C 13 55.501 0.1 . 1 . . . A 366 MET CA . 17680 1 266 . 1 1 22 22 MET CB C 13 33.694 0.1 . 1 . . . A 366 MET CB . 17680 1 267 . 1 1 22 22 MET CG C 13 31.469 0.1 . 1 . . . A 366 MET CG . 17680 1 268 . 1 1 22 22 MET CE C 13 16.609 0.1 . 1 . . . A 366 MET CE . 17680 1 269 . 1 1 22 22 MET N N 15 114.944 0.1 . 1 . . . A 366 MET N . 17680 1 270 . 1 1 23 23 GLY H H 1 7.908 0.01 . 1 . . . A 367 GLY H . 17680 1 271 . 1 1 23 23 GLY HA2 H 1 4.064 0.01 . 2 . . . A 367 GLY HA2 . 17680 1 272 . 1 1 23 23 GLY HA3 H 1 3.906 0.01 . 2 . . . A 367 GLY HA3 . 17680 1 273 . 1 1 23 23 GLY C C 13 174.530 0.1 . 1 . . . A 367 GLY C . 17680 1 274 . 1 1 23 23 GLY CA C 13 46.196 0.1 . 1 . . . A 367 GLY CA . 17680 1 275 . 1 1 23 23 GLY N N 15 108.839 0.1 . 1 . . . A 367 GLY N . 17680 1 276 . 1 1 24 24 SER H H 1 8.154 0.01 . 1 . . . A 368 SER H . 17680 1 277 . 1 1 24 24 SER HA H 1 4.885 0.01 . 1 . . . A 368 SER HA . 17680 1 278 . 1 1 24 24 SER HB2 H 1 3.660 0.01 . 2 . . . A 368 SER HB2 . 17680 1 279 . 1 1 24 24 SER HB3 H 1 3.754 0.01 . 2 . . . A 368 SER HB3 . 17680 1 280 . 1 1 24 24 SER C C 13 174.471 0.1 . 1 . . . A 368 SER C . 17680 1 281 . 1 1 24 24 SER CA C 13 55.291 0.1 . 1 . . . A 368 SER CA . 17680 1 282 . 1 1 24 24 SER CB C 13 64.941 0.1 . 1 . . . A 368 SER CB . 17680 1 283 . 1 1 24 24 SER N N 15 114.100 0.1 . 1 . . . A 368 SER N . 17680 1 284 . 1 1 25 25 THR H H 1 8.531 0.01 . 1 . . . A 369 THR H . 17680 1 285 . 1 1 25 25 THR HA H 1 4.688 0.01 . 1 . . . A 369 THR HA . 17680 1 286 . 1 1 25 25 THR HB H 1 4.256 0.01 . 1 . . . A 369 THR HB . 17680 1 287 . 1 1 25 25 THR HG21 H 1 1.209 0.01 . 1 . . . A 369 THR HG21 . 17680 1 288 . 1 1 25 25 THR HG22 H 1 1.209 0.01 . 1 . . . A 369 THR HG22 . 17680 1 289 . 1 1 25 25 THR HG23 H 1 1.209 0.01 . 1 . . . A 369 THR HG23 . 17680 1 290 . 1 1 25 25 THR C C 13 174.084 0.1 . 1 . . . A 369 THR C . 17680 1 291 . 1 1 25 25 THR CA C 13 59.044 0.1 . 1 . . . A 369 THR CA . 17680 1 292 . 1 1 25 25 THR CB C 13 72.172 0.1 . 1 . . . A 369 THR CB . 17680 1 293 . 1 1 25 25 THR CG2 C 13 22.061 0.1 . 1 . . . A 369 THR CG2 . 17680 1 294 . 1 1 25 25 THR N N 15 109.938 0.1 . 1 . . . A 369 THR N . 17680 1 295 . 1 1 26 26 PHE H H 1 10.177 0.01 . 1 . . . A 370 PHE H . 17680 1 296 . 1 1 26 26 PHE HA H 1 2.370 0.01 . 1 . . . A 370 PHE HA . 17680 1 297 . 1 1 26 26 PHE HB2 H 1 2.590 0.01 . 2 . . . A 370 PHE HB2 . 17680 1 298 . 1 1 26 26 PHE HB3 H 1 2.668 0.01 . 2 . . . A 370 PHE HB3 . 17680 1 299 . 1 1 26 26 PHE HD1 H 1 6.968 0.01 . 3 . . . A 370 PHE HD1 . 17680 1 300 . 1 1 26 26 PHE HD2 H 1 6.968 0.01 . 3 . . . A 370 PHE HD2 . 17680 1 301 . 1 1 26 26 PHE HE1 H 1 7.207 0.01 . 3 . . . A 370 PHE HE1 . 17680 1 302 . 1 1 26 26 PHE HE2 H 1 7.207 0.01 . 3 . . . A 370 PHE HE2 . 17680 1 303 . 1 1 26 26 PHE HZ H 1 7.236 0.01 . 1 . . . A 370 PHE HZ . 17680 1 304 . 1 1 26 26 PHE C C 13 176.865 0.1 . 1 . . . A 370 PHE C . 17680 1 305 . 1 1 26 26 PHE CA C 13 61.294 0.1 . 1 . . . A 370 PHE CA . 17680 1 306 . 1 1 26 26 PHE CB C 13 39.670 0.1 . 1 . . . A 370 PHE CB . 17680 1 307 . 1 1 26 26 PHE CD2 C 13 132.150 0.1 . 3 . . . A 370 PHE CD2 . 17680 1 308 . 1 1 26 26 PHE CE2 C 13 130.885 0.1 . 3 . . . A 370 PHE CE2 . 17680 1 309 . 1 1 26 26 PHE CZ C 13 130.199 0.1 . 1 . . . A 370 PHE CZ . 17680 1 310 . 1 1 26 26 PHE N N 15 125.539 0.1 . 1 . . . A 370 PHE N . 17680 1 311 . 1 1 27 27 GLN H H 1 8.960 0.01 . 1 . . . A 371 GLN H . 17680 1 312 . 1 1 27 27 GLN HA H 1 3.553 0.01 . 1 . . . A 371 GLN HA . 17680 1 313 . 1 1 27 27 GLN HB2 H 1 1.978 0.01 . 2 . . . A 371 GLN HB2 . 17680 1 314 . 1 1 27 27 GLN HB3 H 1 1.978 0.01 . 2 . . . A 371 GLN HB3 . 17680 1 315 . 1 1 27 27 GLN HG2 H 1 2.407 0.01 . 2 . . . A 371 GLN HG2 . 17680 1 316 . 1 1 27 27 GLN HG3 H 1 2.561 0.01 . 2 . . . A 371 GLN HG3 . 17680 1 317 . 1 1 27 27 GLN HE21 H 1 7.950 0.01 . 2 . . . A 371 GLN HE21 . 17680 1 318 . 1 1 27 27 GLN HE22 H 1 7.143 0.01 . 2 . . . A 371 GLN HE22 . 17680 1 319 . 1 1 27 27 GLN C C 13 173.370 0.1 . 1 . . . A 371 GLN C . 17680 1 320 . 1 1 27 27 GLN CA C 13 58.800 0.1 . 1 . . . A 371 GLN CA . 17680 1 321 . 1 1 27 27 GLN CB C 13 27.013 0.1 . 1 . . . A 371 GLN CB . 17680 1 322 . 1 1 27 27 GLN CG C 13 31.895 0.1 . 1 . . . A 371 GLN CG . 17680 1 323 . 1 1 27 27 GLN CD C 13 181.594 0.1 . 1 . . . A 371 GLN CD . 17680 1 324 . 1 1 27 27 GLN N N 15 113.433 0.1 . 1 . . . A 371 GLN N . 17680 1 325 . 1 1 27 27 GLN NE2 N 15 111.736 0.1 . 1 . . . A 371 GLN NE2 . 17680 1 326 . 1 1 28 28 LEU H H 1 6.389 0.01 . 1 . . . A 372 LEU H . 17680 1 327 . 1 1 28 28 LEU HA H 1 4.129 0.01 . 1 . . . A 372 LEU HA . 17680 1 328 . 1 1 28 28 LEU HB2 H 1 1.231 0.01 . 2 . . . A 372 LEU HB2 . 17680 1 329 . 1 1 28 28 LEU HB3 H 1 1.286 0.01 . 2 . . . A 372 LEU HB3 . 17680 1 330 . 1 1 28 28 LEU HG H 1 1.572 0.01 . 1 . . . A 372 LEU HG . 17680 1 331 . 1 1 28 28 LEU HD11 H 1 0.623 0.01 . 2 . . . A 372 LEU HD11 . 17680 1 332 . 1 1 28 28 LEU HD12 H 1 0.623 0.01 . 2 . . . A 372 LEU HD12 . 17680 1 333 . 1 1 28 28 LEU HD13 H 1 0.623 0.01 . 2 . . . A 372 LEU HD13 . 17680 1 334 . 1 1 28 28 LEU HD21 H 1 0.704 0.01 . 2 . . . A 372 LEU HD21 . 17680 1 335 . 1 1 28 28 LEU HD22 H 1 0.704 0.01 . 2 . . . A 372 LEU HD22 . 17680 1 336 . 1 1 28 28 LEU HD23 H 1 0.704 0.01 . 2 . . . A 372 LEU HD23 . 17680 1 337 . 1 1 28 28 LEU C C 13 176.647 0.1 . 1 . . . A 372 LEU C . 17680 1 338 . 1 1 28 28 LEU CA C 13 55.527 0.1 . 1 . . . A 372 LEU CA . 17680 1 339 . 1 1 28 28 LEU CB C 13 44.219 0.1 . 1 . . . A 372 LEU CB . 17680 1 340 . 1 1 28 28 LEU CG C 13 25.737 0.1 . 1 . . . A 372 LEU CG . 17680 1 341 . 1 1 28 28 LEU CD1 C 13 23.445 0.1 . 2 . . . A 372 LEU CD1 . 17680 1 342 . 1 1 28 28 LEU CD2 C 13 25.565 0.1 . 2 . . . A 372 LEU CD2 . 17680 1 343 . 1 1 28 28 LEU N N 15 121.723 0.1 . 1 . . . A 372 LEU N . 17680 1 344 . 1 1 29 29 CYS H H 1 9.547 0.01 . 1 . . . A 373 CYS H . 17680 1 345 . 1 1 29 29 CYS HA H 1 4.028 0.01 . 1 . . . A 373 CYS HA . 17680 1 346 . 1 1 29 29 CYS HB2 H 1 2.362 0.01 . 2 . . . A 373 CYS HB2 . 17680 1 347 . 1 1 29 29 CYS HB3 H 1 3.469 0.01 . 2 . . . A 373 CYS HB3 . 17680 1 348 . 1 1 29 29 CYS C C 13 176.923 0.1 . 1 . . . A 373 CYS C . 17680 1 349 . 1 1 29 29 CYS CA C 13 61.116 0.1 . 1 . . . A 373 CYS CA . 17680 1 350 . 1 1 29 29 CYS CB C 13 30.226 0.1 . 1 . . . A 373 CYS CB . 17680 1 351 . 1 1 29 29 CYS N N 15 129.400 0.1 . 1 . . . A 373 CYS N . 17680 1 352 . 1 1 30 30 LYS H H 1 9.657 0.01 . 1 . . . A 374 LYS H . 17680 1 353 . 1 1 30 30 LYS HA H 1 4.370 0.01 . 1 . . . A 374 LYS HA . 17680 1 354 . 1 1 30 30 LYS HB2 H 1 2.006 0.01 . 2 . . . A 374 LYS HB2 . 17680 1 355 . 1 1 30 30 LYS HB3 H 1 2.217 0.01 . 2 . . . A 374 LYS HB3 . 17680 1 356 . 1 1 30 30 LYS HG2 H 1 1.683 0.01 . 2 . . . A 374 LYS HG2 . 17680 1 357 . 1 1 30 30 LYS HG3 H 1 1.808 0.01 . 2 . . . A 374 LYS HG3 . 17680 1 358 . 1 1 30 30 LYS HD2 H 1 1.319 0.01 . 2 . . . A 374 LYS HD2 . 17680 1 359 . 1 1 30 30 LYS HD3 H 1 1.514 0.01 . 2 . . . A 374 LYS HD3 . 17680 1 360 . 1 1 30 30 LYS HE2 H 1 3.196 0.01 . 2 . . . A 374 LYS HE2 . 17680 1 361 . 1 1 30 30 LYS HE3 H 1 3.372 0.01 . 2 . . . A 374 LYS HE3 . 17680 1 362 . 1 1 30 30 LYS C C 13 178.146 0.1 . 1 . . . A 374 LYS C . 17680 1 363 . 1 1 30 30 LYS CA C 13 53.912 0.1 . 1 . . . A 374 LYS CA . 17680 1 364 . 1 1 30 30 LYS CB C 13 30.120 0.1 . 1 . . . A 374 LYS CB . 17680 1 365 . 1 1 30 30 LYS CG C 13 23.674 0.1 . 1 . . . A 374 LYS CG . 17680 1 366 . 1 1 30 30 LYS CD C 13 25.950 0.1 . 1 . . . A 374 LYS CD . 17680 1 367 . 1 1 30 30 LYS CE C 13 41.719 0.1 . 1 . . . A 374 LYS CE . 17680 1 368 . 1 1 30 30 LYS N N 15 126.384 0.1 . 1 . . . A 374 LYS N . 17680 1 369 . 1 1 31 31 ILE H H 1 9.092 0.01 . 1 . . . A 375 ILE H . 17680 1 370 . 1 1 31 31 ILE HA H 1 3.946 0.01 . 1 . . . A 375 ILE HA . 17680 1 371 . 1 1 31 31 ILE HB H 1 2.420 0.01 . 1 . . . A 375 ILE HB . 17680 1 372 . 1 1 31 31 ILE HG12 H 1 0.590 0.01 . 2 . . . A 375 ILE HG12 . 17680 1 373 . 1 1 31 31 ILE HG13 H 1 1.491 0.01 . 2 . . . A 375 ILE HG13 . 17680 1 374 . 1 1 31 31 ILE HG21 H 1 0.805 0.01 . 1 . . . A 375 ILE HG21 . 17680 1 375 . 1 1 31 31 ILE HG22 H 1 0.805 0.01 . 1 . . . A 375 ILE HG22 . 17680 1 376 . 1 1 31 31 ILE HG23 H 1 0.805 0.01 . 1 . . . A 375 ILE HG23 . 17680 1 377 . 1 1 31 31 ILE HD11 H 1 0.227 0.01 . 1 . . . A 375 ILE HD11 . 17680 1 378 . 1 1 31 31 ILE HD12 H 1 0.227 0.01 . 1 . . . A 375 ILE HD12 . 17680 1 379 . 1 1 31 31 ILE HD13 H 1 0.227 0.01 . 1 . . . A 375 ILE HD13 . 17680 1 380 . 1 1 31 31 ILE C C 13 176.835 0.1 . 1 . . . A 375 ILE C . 17680 1 381 . 1 1 31 31 ILE CA C 13 64.858 0.1 . 1 . . . A 375 ILE CA . 17680 1 382 . 1 1 31 31 ILE CB C 13 36.270 0.1 . 1 . . . A 375 ILE CB . 17680 1 383 . 1 1 31 31 ILE CG1 C 13 28.076 0.1 . 1 . . . A 375 ILE CG1 . 17680 1 384 . 1 1 31 31 ILE CG2 C 13 17.664 0.1 . 1 . . . A 375 ILE CG2 . 17680 1 385 . 1 1 31 31 ILE CD1 C 13 13.154 0.1 . 1 . . . A 375 ILE CD1 . 17680 1 386 . 1 1 31 31 ILE N N 15 124.773 0.1 . 1 . . . A 375 ILE N . 17680 1 387 . 1 1 32 32 CYS H H 1 7.540 0.01 . 1 . . . A 376 CYS H . 17680 1 388 . 1 1 32 32 CYS HA H 1 4.532 0.01 . 1 . . . A 376 CYS HA . 17680 1 389 . 1 1 32 32 CYS HB2 H 1 2.777 0.01 . 2 . . . A 376 CYS HB2 . 17680 1 390 . 1 1 32 32 CYS HB3 H 1 2.962 0.01 . 2 . . . A 376 CYS HB3 . 17680 1 391 . 1 1 32 32 CYS C C 13 175.831 0.1 . 1 . . . A 376 CYS C . 17680 1 392 . 1 1 32 32 CYS CA C 13 57.706 0.1 . 1 . . . A 376 CYS CA . 17680 1 393 . 1 1 32 32 CYS CB C 13 32.186 0.1 . 1 . . . A 376 CYS CB . 17680 1 394 . 1 1 32 32 CYS N N 15 117.008 0.1 . 1 . . . A 376 CYS N . 17680 1 395 . 1 1 33 33 ALA H H 1 8.200 0.01 . 1 . . . A 377 ALA H . 17680 1 396 . 1 1 33 33 ALA HA H 1 4.226 0.01 . 1 . . . A 377 ALA HA . 17680 1 397 . 1 1 33 33 ALA HB1 H 1 1.427 0.01 . 1 . . . A 377 ALA HB1 . 17680 1 398 . 1 1 33 33 ALA HB2 H 1 1.427 0.01 . 1 . . . A 377 ALA HB2 . 17680 1 399 . 1 1 33 33 ALA HB3 H 1 1.427 0.01 . 1 . . . A 377 ALA HB3 . 17680 1 400 . 1 1 33 33 ALA C C 13 176.265 0.1 . 1 . . . A 377 ALA C . 17680 1 401 . 1 1 33 33 ALA CA C 13 53.266 0.1 . 1 . . . A 377 ALA CA . 17680 1 402 . 1 1 33 33 ALA CB C 13 16.950 0.1 . 1 . . . A 377 ALA CB . 17680 1 403 . 1 1 33 33 ALA N N 15 125.616 0.1 . 1 . . . A 377 ALA N . 17680 1 404 . 1 1 34 34 GLU H H 1 8.651 0.01 . 1 . . . A 378 GLU H . 17680 1 405 . 1 1 34 34 GLU HA H 1 4.509 0.01 . 1 . . . A 378 GLU HA . 17680 1 406 . 1 1 34 34 GLU HB2 H 1 1.857 0.01 . 2 . . . A 378 GLU HB2 . 17680 1 407 . 1 1 34 34 GLU HB3 H 1 1.957 0.01 . 2 . . . A 378 GLU HB3 . 17680 1 408 . 1 1 34 34 GLU HG2 H 1 2.128 0.01 . 2 . . . A 378 GLU HG2 . 17680 1 409 . 1 1 34 34 GLU HG3 H 1 2.227 0.01 . 2 . . . A 378 GLU HG3 . 17680 1 410 . 1 1 34 34 GLU C C 13 175.120 0.1 . 1 . . . A 378 GLU C . 17680 1 411 . 1 1 34 34 GLU CA C 13 57.907 0.1 . 1 . . . A 378 GLU CA . 17680 1 412 . 1 1 34 34 GLU CB C 13 33.800 0.1 . 1 . . . A 378 GLU CB . 17680 1 413 . 1 1 34 34 GLU CG C 13 35.806 0.1 . 1 . . . A 378 GLU CG . 17680 1 414 . 1 1 34 34 GLU N N 15 118.711 0.1 . 1 . . . A 378 GLU N . 17680 1 415 . 1 1 35 35 ASN H H 1 7.982 0.01 . 1 . . . A 379 ASN H . 17680 1 416 . 1 1 35 35 ASN HA H 1 4.888 0.01 . 1 . . . A 379 ASN HA . 17680 1 417 . 1 1 35 35 ASN HB2 H 1 2.922 0.01 . 2 . . . A 379 ASN HB2 . 17680 1 418 . 1 1 35 35 ASN HB3 H 1 3.141 0.01 . 2 . . . A 379 ASN HB3 . 17680 1 419 . 1 1 35 35 ASN HD21 H 1 8.377 0.01 . 2 . . . A 379 ASN HD21 . 17680 1 420 . 1 1 35 35 ASN HD22 H 1 7.218 0.01 . 2 . . . A 379 ASN HD22 . 17680 1 421 . 1 1 35 35 ASN C C 13 173.558 0.1 . 1 . . . A 379 ASN C . 17680 1 422 . 1 1 35 35 ASN CA C 13 52.106 0.1 . 1 . . . A 379 ASN CA . 17680 1 423 . 1 1 35 35 ASN CB C 13 41.249 0.1 . 1 . . . A 379 ASN CB . 17680 1 424 . 1 1 35 35 ASN CG C 13 176.430 0.1 . 1 . . . A 379 ASN CG . 17680 1 425 . 1 1 35 35 ASN N N 15 121.256 0.1 . 1 . . . A 379 ASN N . 17680 1 426 . 1 1 35 35 ASN ND2 N 15 119.160 0.1 . 1 . . . A 379 ASN ND2 . 17680 1 427 . 1 1 36 36 ASP H H 1 8.479 0.01 . 1 . . . A 380 ASP H . 17680 1 428 . 1 1 36 36 ASP HA H 1 4.961 0.01 . 1 . . . A 380 ASP HA . 17680 1 429 . 1 1 36 36 ASP HB2 H 1 2.427 0.01 . 2 . . . A 380 ASP HB2 . 17680 1 430 . 1 1 36 36 ASP HB3 H 1 2.522 0.01 . 2 . . . A 380 ASP HB3 . 17680 1 431 . 1 1 36 36 ASP C C 13 176.888 0.1 . 1 . . . A 380 ASP C . 17680 1 432 . 1 1 36 36 ASP CA C 13 53.981 0.1 . 1 . . . A 380 ASP CA . 17680 1 433 . 1 1 36 36 ASP CB C 13 40.897 0.1 . 1 . . . A 380 ASP CB . 17680 1 434 . 1 1 36 36 ASP N N 15 119.076 0.1 . 1 . . . A 380 ASP N . 17680 1 435 . 1 1 37 37 LYS H H 1 9.022 0.01 . 1 . . . A 381 LYS H . 17680 1 436 . 1 1 37 37 LYS HA H 1 3.220 0.01 . 1 . . . A 381 LYS HA . 17680 1 437 . 1 1 37 37 LYS HB2 H 1 1.311 0.01 . 2 . . . A 381 LYS HB2 . 17680 1 438 . 1 1 37 37 LYS HB3 H 1 1.408 0.01 . 2 . . . A 381 LYS HB3 . 17680 1 439 . 1 1 37 37 LYS HG2 H 1 0.691 0.01 . 2 . . . A 381 LYS HG2 . 17680 1 440 . 1 1 37 37 LYS HG3 H 1 1.134 0.01 . 2 . . . A 381 LYS HG3 . 17680 1 441 . 1 1 37 37 LYS HD2 H 1 0.993 0.01 . 2 . . . A 381 LYS HD2 . 17680 1 442 . 1 1 37 37 LYS HD3 H 1 1.029 0.01 . 2 . . . A 381 LYS HD3 . 17680 1 443 . 1 1 37 37 LYS HE2 H 1 2.625 0.01 . 2 . . . A 381 LYS HE2 . 17680 1 444 . 1 1 37 37 LYS HE3 H 1 2.859 0.01 . 2 . . . A 381 LYS HE3 . 17680 1 445 . 1 1 37 37 LYS C C 13 175.067 0.1 . 1 . . . A 381 LYS C . 17680 1 446 . 1 1 37 37 LYS CA C 13 57.561 0.1 . 1 . . . A 381 LYS CA . 17680 1 447 . 1 1 37 37 LYS CB C 13 34.959 0.1 . 1 . . . A 381 LYS CB . 17680 1 448 . 1 1 37 37 LYS CG C 13 24.624 0.1 . 1 . . . A 381 LYS CG . 17680 1 449 . 1 1 37 37 LYS CD C 13 31.597 0.1 . 1 . . . A 381 LYS CD . 17680 1 450 . 1 1 37 37 LYS CE C 13 40.719 0.1 . 1 . . . A 381 LYS CE . 17680 1 451 . 1 1 37 37 LYS N N 15 118.982 0.1 . 1 . . . A 381 LYS N . 17680 1 452 . 1 1 38 38 ASP H H 1 8.212 0.01 . 1 . . . A 382 ASP H . 17680 1 453 . 1 1 38 38 ASP HA H 1 4.825 0.01 . 1 . . . A 382 ASP HA . 17680 1 454 . 1 1 38 38 ASP HB2 H 1 2.581 0.01 . 2 . . . A 382 ASP HB2 . 17680 1 455 . 1 1 38 38 ASP HB3 H 1 3.273 0.01 . 2 . . . A 382 ASP HB3 . 17680 1 456 . 1 1 38 38 ASP C C 13 175.875 0.1 . 1 . . . A 382 ASP C . 17680 1 457 . 1 1 38 38 ASP CA C 13 54.142 0.1 . 1 . . . A 382 ASP CA . 17680 1 458 . 1 1 38 38 ASP CB C 13 41.076 0.1 . 1 . . . A 382 ASP CB . 17680 1 459 . 1 1 38 38 ASP N N 15 117.959 0.1 . 1 . . . A 382 ASP N . 17680 1 460 . 1 1 39 39 VAL H H 1 8.552 0.01 . 1 . . . A 383 VAL H . 17680 1 461 . 1 1 39 39 VAL HA H 1 4.976 0.01 . 1 . . . A 383 VAL HA . 17680 1 462 . 1 1 39 39 VAL HB H 1 2.023 0.01 . 1 . . . A 383 VAL HB . 17680 1 463 . 1 1 39 39 VAL HG11 H 1 0.722 0.01 . 2 . . . A 383 VAL HG11 . 17680 1 464 . 1 1 39 39 VAL HG12 H 1 0.722 0.01 . 2 . . . A 383 VAL HG12 . 17680 1 465 . 1 1 39 39 VAL HG13 H 1 0.722 0.01 . 2 . . . A 383 VAL HG13 . 17680 1 466 . 1 1 39 39 VAL HG21 H 1 0.836 0.01 . 2 . . . A 383 VAL HG21 . 17680 1 467 . 1 1 39 39 VAL HG22 H 1 0.836 0.01 . 2 . . . A 383 VAL HG22 . 17680 1 468 . 1 1 39 39 VAL HG23 H 1 0.836 0.01 . 2 . . . A 383 VAL HG23 . 17680 1 469 . 1 1 39 39 VAL C C 13 170.251 0.1 . 1 . . . A 383 VAL C . 17680 1 470 . 1 1 39 39 VAL CA C 13 60.930 0.1 . 1 . . . A 383 VAL CA . 17680 1 471 . 1 1 39 39 VAL CB C 13 34.741 0.1 . 1 . . . A 383 VAL CB . 17680 1 472 . 1 1 39 39 VAL CG1 C 13 19.967 0.1 . 2 . . . A 383 VAL CG1 . 17680 1 473 . 1 1 39 39 VAL CG2 C 13 22.632 0.1 . 2 . . . A 383 VAL CG2 . 17680 1 474 . 1 1 39 39 VAL N N 15 121.710 0.1 . 1 . . . A 383 VAL N . 17680 1 475 . 1 1 40 40 LYS H H 1 8.665 0.01 . 1 . . . A 384 LYS H . 17680 1 476 . 1 1 40 40 LYS HA H 1 5.065 0.01 . 1 . . . A 384 LYS HA . 17680 1 477 . 1 1 40 40 LYS HB2 H 1 1.325 0.01 . 2 . . . A 384 LYS HB2 . 17680 1 478 . 1 1 40 40 LYS HB3 H 1 1.732 0.01 . 2 . . . A 384 LYS HB3 . 17680 1 479 . 1 1 40 40 LYS HG2 H 1 1.017 0.01 . 2 . . . A 384 LYS HG2 . 17680 1 480 . 1 1 40 40 LYS HG3 H 1 1.149 0.01 . 2 . . . A 384 LYS HG3 . 17680 1 481 . 1 1 40 40 LYS HD2 H 1 1.531 0.01 . 2 . . . A 384 LYS HD2 . 17680 1 482 . 1 1 40 40 LYS HD3 H 1 1.531 0.01 . 2 . . . A 384 LYS HD3 . 17680 1 483 . 1 1 40 40 LYS HE2 H 1 2.777 0.01 . 2 . . . A 384 LYS HE2 . 17680 1 484 . 1 1 40 40 LYS HE3 H 1 2.777 0.01 . 2 . . . A 384 LYS HE3 . 17680 1 485 . 1 1 40 40 LYS C C 13 175.293 0.1 . 1 . . . A 384 LYS C . 17680 1 486 . 1 1 40 40 LYS CA C 13 53.761 0.1 . 1 . . . A 384 LYS CA . 17680 1 487 . 1 1 40 40 LYS CB C 13 36.919 0.1 . 1 . . . A 384 LYS CB . 17680 1 488 . 1 1 40 40 LYS CG C 13 24.566 0.1 . 1 . . . A 384 LYS CG . 17680 1 489 . 1 1 40 40 LYS CD C 13 29.844 0.1 . 1 . . . A 384 LYS CD . 17680 1 490 . 1 1 40 40 LYS CE C 13 41.876 0.1 . 1 . . . A 384 LYS CE . 17680 1 491 . 1 1 40 40 LYS N N 15 126.439 0.1 . 1 . . . A 384 LYS N . 17680 1 492 . 1 1 41 41 ILE H H 1 8.798 0.01 . 1 . . . A 385 ILE H . 17680 1 493 . 1 1 41 41 ILE HA H 1 4.280 0.01 . 1 . . . A 385 ILE HA . 17680 1 494 . 1 1 41 41 ILE HB H 1 2.243 0.01 . 1 . . . A 385 ILE HB . 17680 1 495 . 1 1 41 41 ILE HG12 H 1 1.415 0.01 . 2 . . . A 385 ILE HG12 . 17680 1 496 . 1 1 41 41 ILE HG13 H 1 1.665 0.01 . 2 . . . A 385 ILE HG13 . 17680 1 497 . 1 1 41 41 ILE HG21 H 1 1.065 0.01 . 1 . . . A 385 ILE HG21 . 17680 1 498 . 1 1 41 41 ILE HG22 H 1 1.065 0.01 . 1 . . . A 385 ILE HG22 . 17680 1 499 . 1 1 41 41 ILE HG23 H 1 1.065 0.01 . 1 . . . A 385 ILE HG23 . 17680 1 500 . 1 1 41 41 ILE HD11 H 1 0.982 0.01 . 1 . . . A 385 ILE HD11 . 17680 1 501 . 1 1 41 41 ILE HD12 H 1 0.982 0.01 . 1 . . . A 385 ILE HD12 . 17680 1 502 . 1 1 41 41 ILE HD13 H 1 0.982 0.01 . 1 . . . A 385 ILE HD13 . 17680 1 503 . 1 1 41 41 ILE C C 13 175.338 0.1 . 1 . . . A 385 ILE C . 17680 1 504 . 1 1 41 41 ILE CA C 13 60.295 0.1 . 1 . . . A 385 ILE CA . 17680 1 505 . 1 1 41 41 ILE CB C 13 38.128 0.1 . 1 . . . A 385 ILE CB . 17680 1 506 . 1 1 41 41 ILE CG1 C 13 28.398 0.1 . 1 . . . A 385 ILE CG1 . 17680 1 507 . 1 1 41 41 ILE CG2 C 13 21.715 0.1 . 1 . . . A 385 ILE CG2 . 17680 1 508 . 1 1 41 41 ILE CD1 C 13 12.540 0.1 . 1 . . . A 385 ILE CD1 . 17680 1 509 . 1 1 41 41 ILE N N 15 126.538 0.1 . 1 . . . A 385 ILE N . 17680 1 510 . 1 1 42 42 GLU H H 1 8.576 0.01 . 1 . . . A 386 GLU H . 17680 1 511 . 1 1 42 42 GLU HA H 1 4.825 0.01 . 1 . . . A 386 GLU HA . 17680 1 512 . 1 1 42 42 GLU HB2 H 1 1.532 0.01 . 2 . . . A 386 GLU HB2 . 17680 1 513 . 1 1 42 42 GLU HB3 H 1 1.829 0.01 . 2 . . . A 386 GLU HB3 . 17680 1 514 . 1 1 42 42 GLU HG2 H 1 1.958 0.01 . 2 . . . A 386 GLU HG2 . 17680 1 515 . 1 1 42 42 GLU HG3 H 1 2.151 0.01 . 2 . . . A 386 GLU HG3 . 17680 1 516 . 1 1 42 42 GLU CA C 13 52.325 0.1 . 1 . . . A 386 GLU CA . 17680 1 517 . 1 1 42 42 GLU CB C 13 30.466 0.1 . 1 . . . A 386 GLU CB . 17680 1 518 . 1 1 42 42 GLU CG C 13 33.942 0.1 . 1 . . . A 386 GLU CG . 17680 1 519 . 1 1 42 42 GLU N N 15 124.535 0.1 . 1 . . . A 386 GLU N . 17680 1 520 . 1 1 43 43 PRO HA H 1 4.893 0.01 . 1 . . . A 387 PRO HA . 17680 1 521 . 1 1 43 43 PRO HB2 H 1 2.269 0.01 . 2 . . . A 387 PRO HB2 . 17680 1 522 . 1 1 43 43 PRO HB3 H 1 2.212 0.01 . 2 . . . A 387 PRO HB3 . 17680 1 523 . 1 1 43 43 PRO HG2 H 1 1.899 0.01 . 2 . . . A 387 PRO HG2 . 17680 1 524 . 1 1 43 43 PRO HG3 H 1 1.992 0.01 . 2 . . . A 387 PRO HG3 . 17680 1 525 . 1 1 43 43 PRO HD2 H 1 3.412 0.01 . 2 . . . A 387 PRO HD2 . 17680 1 526 . 1 1 43 43 PRO HD3 H 1 4.088 0.01 . 2 . . . A 387 PRO HD3 . 17680 1 527 . 1 1 43 43 PRO C C 13 177.836 0.1 . 1 . . . A 387 PRO C . 17680 1 528 . 1 1 43 43 PRO CA C 13 63.847 0.1 . 1 . . . A 387 PRO CA . 17680 1 529 . 1 1 43 43 PRO CB C 13 34.953 0.1 . 1 . . . A 387 PRO CB . 17680 1 530 . 1 1 43 43 PRO CG C 13 24.797 0.1 . 1 . . . A 387 PRO CG . 17680 1 531 . 1 1 43 43 PRO CD C 13 50.414 0.1 . 1 . . . A 387 PRO CD . 17680 1 532 . 1 1 44 44 CYS H H 1 7.922 0.01 . 1 . . . A 388 CYS H . 17680 1 533 . 1 1 44 44 CYS HA H 1 4.261 0.01 . 1 . . . A 388 CYS HA . 17680 1 534 . 1 1 44 44 CYS HB2 H 1 2.615 0.01 . 2 . . . A 388 CYS HB2 . 17680 1 535 . 1 1 44 44 CYS HB3 H 1 2.942 0.01 . 2 . . . A 388 CYS HB3 . 17680 1 536 . 1 1 44 44 CYS C C 13 176.629 0.1 . 1 . . . A 388 CYS C . 17680 1 537 . 1 1 44 44 CYS CA C 13 60.827 0.1 . 1 . . . A 388 CYS CA . 17680 1 538 . 1 1 44 44 CYS CB C 13 30.858 0.1 . 1 . . . A 388 CYS CB . 17680 1 539 . 1 1 44 44 CYS N N 15 122.522 0.1 . 1 . . . A 388 CYS N . 17680 1 540 . 1 1 45 45 GLY H H 1 8.748 0.01 . 1 . . . A 389 GLY H . 17680 1 541 . 1 1 45 45 GLY HA2 H 1 3.973 0.01 . 2 . . . A 389 GLY HA2 . 17680 1 542 . 1 1 45 45 GLY HA3 H 1 3.565 0.01 . 2 . . . A 389 GLY HA3 . 17680 1 543 . 1 1 45 45 GLY C C 13 174.658 0.1 . 1 . . . A 389 GLY C . 17680 1 544 . 1 1 45 45 GLY CA C 13 46.110 0.1 . 1 . . . A 389 GLY CA . 17680 1 545 . 1 1 45 45 GLY N N 15 112.423 0.1 . 1 . . . A 389 GLY N . 17680 1 546 . 1 1 46 46 HIS H H 1 8.433 0.01 . 1 . . . A 390 HIS H . 17680 1 547 . 1 1 46 46 HIS HA H 1 4.373 0.01 . 1 . . . A 390 HIS HA . 17680 1 548 . 1 1 46 46 HIS HB2 H 1 2.918 0.01 . 2 . . . A 390 HIS HB2 . 17680 1 549 . 1 1 46 46 HIS HB3 H 1 3.338 0.01 . 2 . . . A 390 HIS HB3 . 17680 1 550 . 1 1 46 46 HIS HD2 H 1 7.168 0.01 . 1 . . . A 390 HIS HD2 . 17680 1 551 . 1 1 46 46 HIS HE1 H 1 7.822 0.01 . 1 . . . A 390 HIS HE1 . 17680 1 552 . 1 1 46 46 HIS C C 13 173.335 0.1 . 1 . . . A 390 HIS C . 17680 1 553 . 1 1 46 46 HIS CA C 13 61.520 0.1 . 1 . . . A 390 HIS CA . 17680 1 554 . 1 1 46 46 HIS CB C 13 31.155 0.1 . 1 . . . A 390 HIS CB . 17680 1 555 . 1 1 46 46 HIS CD2 C 13 119.102 0.1 . 1 . . . A 390 HIS CD2 . 17680 1 556 . 1 1 46 46 HIS CE1 C 13 137.980 0.1 . 1 . . . A 390 HIS CE1 . 17680 1 557 . 1 1 46 46 HIS N N 15 121.355 0.1 . 1 . . . A 390 HIS N . 17680 1 558 . 1 1 47 47 LEU H H 1 8.677 0.01 . 1 . . . A 391 LEU H . 17680 1 559 . 1 1 47 47 LEU HA H 1 5.618 0.01 . 1 . . . A 391 LEU HA . 17680 1 560 . 1 1 47 47 LEU HB2 H 1 1.095 0.01 . 2 . . . A 391 LEU HB2 . 17680 1 561 . 1 1 47 47 LEU HB3 H 1 1.617 0.01 . 2 . . . A 391 LEU HB3 . 17680 1 562 . 1 1 47 47 LEU HG H 1 1.922 0.01 . 1 . . . A 391 LEU HG . 17680 1 563 . 1 1 47 47 LEU HD11 H 1 0.821 0.01 . 2 . . . A 391 LEU HD11 . 17680 1 564 . 1 1 47 47 LEU HD12 H 1 0.821 0.01 . 2 . . . A 391 LEU HD12 . 17680 1 565 . 1 1 47 47 LEU HD13 H 1 0.821 0.01 . 2 . . . A 391 LEU HD13 . 17680 1 566 . 1 1 47 47 LEU HD21 H 1 0.950 0.01 . 2 . . . A 391 LEU HD21 . 17680 1 567 . 1 1 47 47 LEU HD22 H 1 0.950 0.01 . 2 . . . A 391 LEU HD22 . 17680 1 568 . 1 1 47 47 LEU HD23 H 1 0.950 0.01 . 2 . . . A 391 LEU HD23 . 17680 1 569 . 1 1 47 47 LEU C C 13 176.624 0.1 . 1 . . . A 391 LEU C . 17680 1 570 . 1 1 47 47 LEU CA C 13 53.070 0.1 . 1 . . . A 391 LEU CA . 17680 1 571 . 1 1 47 47 LEU CB C 13 46.683 0.1 . 1 . . . A 391 LEU CB . 17680 1 572 . 1 1 47 47 LEU CG C 13 27.037 0.1 . 1 . . . A 391 LEU CG . 17680 1 573 . 1 1 47 47 LEU CD1 C 13 24.283 0.1 . 2 . . . A 391 LEU CD1 . 17680 1 574 . 1 1 47 47 LEU CD2 C 13 26.853 0.1 . 2 . . . A 391 LEU CD2 . 17680 1 575 . 1 1 47 47 LEU N N 15 118.014 0.1 . 1 . . . A 391 LEU N . 17680 1 576 . 1 1 48 48 MET H H 1 8.621 0.01 . 1 . . . A 392 MET H . 17680 1 577 . 1 1 48 48 MET HA H 1 4.793 0.01 . 1 . . . A 392 MET HA . 17680 1 578 . 1 1 48 48 MET HB2 H 1 2.566 0.01 . 2 . . . A 392 MET HB2 . 17680 1 579 . 1 1 48 48 MET HB3 H 1 2.566 0.01 . 2 . . . A 392 MET HB3 . 17680 1 580 . 1 1 48 48 MET HG2 H 1 2.134 0.01 . 2 . . . A 392 MET HG2 . 17680 1 581 . 1 1 48 48 MET HG3 H 1 2.491 0.01 . 2 . . . A 392 MET HG3 . 17680 1 582 . 1 1 48 48 MET HE1 H 1 1.853 0.01 . 1 . . . A 392 MET HE1 . 17680 1 583 . 1 1 48 48 MET HE2 H 1 1.853 0.01 . 1 . . . A 392 MET HE2 . 17680 1 584 . 1 1 48 48 MET HE3 H 1 1.853 0.01 . 1 . . . A 392 MET HE3 . 17680 1 585 . 1 1 48 48 MET C C 13 173.540 0.1 . 1 . . . A 392 MET C . 17680 1 586 . 1 1 48 48 MET CA C 13 55.285 0.1 . 1 . . . A 392 MET CA . 17680 1 587 . 1 1 48 48 MET CB C 13 34.229 0.1 . 1 . . . A 392 MET CB . 17680 1 588 . 1 1 48 48 MET CG C 13 28.718 0.1 . 1 . . . A 392 MET CG . 17680 1 589 . 1 1 48 48 MET CE C 13 17.481 0.1 . 1 . . . A 392 MET CE . 17680 1 590 . 1 1 48 48 MET N N 15 114.471 0.1 . 1 . . . A 392 MET N . 17680 1 591 . 1 1 49 49 CYS H H 1 9.764 0.01 . 1 . . . A 393 CYS H . 17680 1 592 . 1 1 49 49 CYS HA H 1 5.598 0.01 . 1 . . . A 393 CYS HA . 17680 1 593 . 1 1 49 49 CYS HB2 H 1 2.753 0.01 . 2 . . . A 393 CYS HB2 . 17680 1 594 . 1 1 49 49 CYS HB3 H 1 3.522 0.01 . 2 . . . A 393 CYS HB3 . 17680 1 595 . 1 1 49 49 CYS C C 13 176.820 0.1 . 1 . . . A 393 CYS C . 17680 1 596 . 1 1 49 49 CYS CA C 13 57.274 0.1 . 1 . . . A 393 CYS CA . 17680 1 597 . 1 1 49 49 CYS CB C 13 32.902 0.1 . 1 . . . A 393 CYS CB . 17680 1 598 . 1 1 49 49 CYS N N 15 120.573 0.1 . 1 . . . A 393 CYS N . 17680 1 599 . 1 1 50 50 THR H H 1 9.918 0.01 . 1 . . . A 394 THR H . 17680 1 600 . 1 1 50 50 THR HA H 1 3.793 0.01 . 1 . . . A 394 THR HA . 17680 1 601 . 1 1 50 50 THR HB H 1 4.275 0.01 . 1 . . . A 394 THR HB . 17680 1 602 . 1 1 50 50 THR HG21 H 1 1.212 0.01 . 1 . . . A 394 THR HG21 . 17680 1 603 . 1 1 50 50 THR HG22 H 1 1.212 0.01 . 1 . . . A 394 THR HG22 . 17680 1 604 . 1 1 50 50 THR HG23 H 1 1.212 0.01 . 1 . . . A 394 THR HG23 . 17680 1 605 . 1 1 50 50 THR C C 13 177.022 0.1 . 1 . . . A 394 THR C . 17680 1 606 . 1 1 50 50 THR CA C 13 67.241 0.1 . 1 . . . A 394 THR CA . 17680 1 607 . 1 1 50 50 THR CB C 13 68.881 0.1 . 1 . . . A 394 THR CB . 17680 1 608 . 1 1 50 50 THR CG2 C 13 21.417 0.1 . 1 . . . A 394 THR CG2 . 17680 1 609 . 1 1 50 50 THR N N 15 120.249 0.1 . 1 . . . A 394 THR N . 17680 1 610 . 1 1 51 51 SER H H 1 8.353 0.01 . 1 . . . A 395 SER H . 17680 1 611 . 1 1 51 51 SER HA H 1 4.242 0.01 . 1 . . . A 395 SER HA . 17680 1 612 . 1 1 51 51 SER HB2 H 1 4.103 0.01 . 2 . . . A 395 SER HB2 . 17680 1 613 . 1 1 51 51 SER HB3 H 1 4.154 0.01 . 2 . . . A 395 SER HB3 . 17680 1 614 . 1 1 51 51 SER C C 13 177.785 0.1 . 1 . . . A 395 SER C . 17680 1 615 . 1 1 51 51 SER CA C 13 62.645 0.1 . 1 . . . A 395 SER CA . 17680 1 616 . 1 1 51 51 SER CB C 13 62.279 0.1 . 1 . . . A 395 SER CB . 17680 1 617 . 1 1 51 51 SER N N 15 120.411 0.1 . 1 . . . A 395 SER N . 17680 1 618 . 1 1 52 52 CYS H H 1 9.402 0.01 . 1 . . . A 396 CYS H . 17680 1 619 . 1 1 52 52 CYS HA H 1 3.954 0.01 . 1 . . . A 396 CYS HA . 17680 1 620 . 1 1 52 52 CYS HB2 H 1 2.622 0.01 . 2 . . . A 396 CYS HB2 . 17680 1 621 . 1 1 52 52 CYS HB3 H 1 3.018 0.01 . 2 . . . A 396 CYS HB3 . 17680 1 622 . 1 1 52 52 CYS C C 13 178.940 0.1 . 1 . . . A 396 CYS C . 17680 1 623 . 1 1 52 52 CYS CA C 13 65.801 0.1 . 1 . . . A 396 CYS CA . 17680 1 624 . 1 1 52 52 CYS CB C 13 28.720 0.1 . 1 . . . A 396 CYS CB . 17680 1 625 . 1 1 52 52 CYS N N 15 126.961 0.1 . 1 . . . A 396 CYS N . 17680 1 626 . 1 1 53 53 LEU H H 1 7.978 0.01 . 1 . . . A 397 LEU H . 17680 1 627 . 1 1 53 53 LEU HA H 1 4.100 0.01 . 1 . . . A 397 LEU HA . 17680 1 628 . 1 1 53 53 LEU HB2 H 1 1.430 0.01 . 2 . . . A 397 LEU HB2 . 17680 1 629 . 1 1 53 53 LEU HB3 H 1 2.042 0.01 . 2 . . . A 397 LEU HB3 . 17680 1 630 . 1 1 53 53 LEU HG H 1 1.601 0.01 . 1 . . . A 397 LEU HG . 17680 1 631 . 1 1 53 53 LEU HD11 H 1 0.933 0.01 . 2 . . . A 397 LEU HD11 . 17680 1 632 . 1 1 53 53 LEU HD12 H 1 0.933 0.01 . 2 . . . A 397 LEU HD12 . 17680 1 633 . 1 1 53 53 LEU HD13 H 1 0.933 0.01 . 2 . . . A 397 LEU HD13 . 17680 1 634 . 1 1 53 53 LEU HD21 H 1 0.978 0.01 . 2 . . . A 397 LEU HD21 . 17680 1 635 . 1 1 53 53 LEU HD22 H 1 0.978 0.01 . 2 . . . A 397 LEU HD22 . 17680 1 636 . 1 1 53 53 LEU HD23 H 1 0.978 0.01 . 2 . . . A 397 LEU HD23 . 17680 1 637 . 1 1 53 53 LEU C C 13 178.191 0.1 . 1 . . . A 397 LEU C . 17680 1 638 . 1 1 53 53 LEU CA C 13 58.615 0.1 . 1 . . . A 397 LEU CA . 17680 1 639 . 1 1 53 53 LEU CB C 13 41.166 0.1 . 1 . . . A 397 LEU CB . 17680 1 640 . 1 1 53 53 LEU CG C 13 27.513 0.1 . 1 . . . A 397 LEU CG . 17680 1 641 . 1 1 53 53 LEU CD1 C 13 26.508 0.1 . 2 . . . A 397 LEU CD1 . 17680 1 642 . 1 1 53 53 LEU CD2 C 13 22.113 0.1 . 2 . . . A 397 LEU CD2 . 17680 1 643 . 1 1 53 53 LEU N N 15 122.440 0.1 . 1 . . . A 397 LEU N . 17680 1 644 . 1 1 54 54 THR H H 1 8.831 0.01 . 1 . . . A 398 THR H . 17680 1 645 . 1 1 54 54 THR HA H 1 4.038 0.01 . 1 . . . A 398 THR HA . 17680 1 646 . 1 1 54 54 THR HB H 1 4.276 0.01 . 1 . . . A 398 THR HB . 17680 1 647 . 1 1 54 54 THR HG21 H 1 1.240 0.01 . 1 . . . A 398 THR HG21 . 17680 1 648 . 1 1 54 54 THR HG22 H 1 1.240 0.01 . 1 . . . A 398 THR HG22 . 17680 1 649 . 1 1 54 54 THR HG23 H 1 1.240 0.01 . 1 . . . A 398 THR HG23 . 17680 1 650 . 1 1 54 54 THR C C 13 176.266 0.1 . 1 . . . A 398 THR C . 17680 1 651 . 1 1 54 54 THR CA C 13 66.676 0.1 . 1 . . . A 398 THR CA . 17680 1 652 . 1 1 54 54 THR CB C 13 68.985 0.1 . 1 . . . A 398 THR CB . 17680 1 653 . 1 1 54 54 THR CG2 C 13 21.542 0.1 . 1 . . . A 398 THR CG2 . 17680 1 654 . 1 1 54 54 THR N N 15 115.781 0.1 . 1 . . . A 398 THR N . 17680 1 655 . 1 1 55 55 ALA H H 1 8.076 0.01 . 1 . . . A 399 ALA H . 17680 1 656 . 1 1 55 55 ALA HA H 1 4.149 0.01 . 1 . . . A 399 ALA HA . 17680 1 657 . 1 1 55 55 ALA HB1 H 1 1.510 0.01 . 1 . . . A 399 ALA HB1 . 17680 1 658 . 1 1 55 55 ALA HB2 H 1 1.510 0.01 . 1 . . . A 399 ALA HB2 . 17680 1 659 . 1 1 55 55 ALA HB3 H 1 1.510 0.01 . 1 . . . A 399 ALA HB3 . 17680 1 660 . 1 1 55 55 ALA C C 13 180.568 0.1 . 1 . . . A 399 ALA C . 17680 1 661 . 1 1 55 55 ALA CA C 13 55.246 0.1 . 1 . . . A 399 ALA CA . 17680 1 662 . 1 1 55 55 ALA CB C 13 18.041 0.1 . 1 . . . A 399 ALA CB . 17680 1 663 . 1 1 55 55 ALA N N 15 123.458 0.1 . 1 . . . A 399 ALA N . 17680 1 664 . 1 1 56 56 TRP H H 1 8.020 0.01 . 1 . . . A 400 TRP H . 17680 1 665 . 1 1 56 56 TRP HA H 1 4.456 0.01 . 1 . . . A 400 TRP HA . 17680 1 666 . 1 1 56 56 TRP HB2 H 1 3.314 0.01 . 2 . . . A 400 TRP HB2 . 17680 1 667 . 1 1 56 56 TRP HB3 H 1 3.573 0.01 . 2 . . . A 400 TRP HB3 . 17680 1 668 . 1 1 56 56 TRP HD1 H 1 6.956 0.01 . 1 . . . A 400 TRP HD1 . 17680 1 669 . 1 1 56 56 TRP HE1 H 1 9.458 0.01 . 1 . . . A 400 TRP HE1 . 17680 1 670 . 1 1 56 56 TRP HE3 H 1 7.635 0.01 . 1 . . . A 400 TRP HE3 . 17680 1 671 . 1 1 56 56 TRP HZ2 H 1 7.331 0.01 . 1 . . . A 400 TRP HZ2 . 17680 1 672 . 1 1 56 56 TRP HZ3 H 1 7.138 0.01 . 1 . . . A 400 TRP HZ3 . 17680 1 673 . 1 1 56 56 TRP HH2 H 1 7.142 0.01 . 1 . . . A 400 TRP HH2 . 17680 1 674 . 1 1 56 56 TRP C C 13 178.912 0.1 . 1 . . . A 400 TRP C . 17680 1 675 . 1 1 56 56 TRP CA C 13 59.585 0.1 . 1 . . . A 400 TRP CA . 17680 1 676 . 1 1 56 56 TRP CB C 13 29.611 0.1 . 1 . . . A 400 TRP CB . 17680 1 677 . 1 1 56 56 TRP CD1 C 13 126.954 0.1 . 1 . . . A 400 TRP CD1 . 17680 1 678 . 1 1 56 56 TRP CE3 C 13 120.975 0.1 . 1 . . . A 400 TRP CE3 . 17680 1 679 . 1 1 56 56 TRP CZ2 C 13 114.911 0.1 . 1 . . . A 400 TRP CZ2 . 17680 1 680 . 1 1 56 56 TRP CZ3 C 13 122.389 0.1 . 1 . . . A 400 TRP CZ3 . 17680 1 681 . 1 1 56 56 TRP CH2 C 13 124.795 0.1 . 1 . . . A 400 TRP CH2 . 17680 1 682 . 1 1 56 56 TRP N N 15 120.391 0.1 . 1 . . . A 400 TRP N . 17680 1 683 . 1 1 56 56 TRP NE1 N 15 129.308 0.1 . 1 . . . A 400 TRP NE1 . 17680 1 684 . 1 1 57 57 GLN H H 1 8.577 0.01 . 1 . . . A 401 GLN H . 17680 1 685 . 1 1 57 57 GLN HA H 1 3.952 0.01 . 1 . . . A 401 GLN HA . 17680 1 686 . 1 1 57 57 GLN HB2 H 1 2.067 0.01 . 2 . . . A 401 GLN HB2 . 17680 1 687 . 1 1 57 57 GLN HB3 H 1 2.384 0.01 . 2 . . . A 401 GLN HB3 . 17680 1 688 . 1 1 57 57 GLN HG2 H 1 2.473 0.01 . 2 . . . A 401 GLN HG2 . 17680 1 689 . 1 1 57 57 GLN HG3 H 1 2.765 0.01 . 2 . . . A 401 GLN HG3 . 17680 1 690 . 1 1 57 57 GLN HE21 H 1 7.240 0.01 . 2 . . . A 401 GLN HE21 . 17680 1 691 . 1 1 57 57 GLN HE22 H 1 6.857 0.01 . 2 . . . A 401 GLN HE22 . 17680 1 692 . 1 1 57 57 GLN C C 13 180.231 0.1 . 1 . . . A 401 GLN C . 17680 1 693 . 1 1 57 57 GLN CA C 13 59.485 0.1 . 1 . . . A 401 GLN CA . 17680 1 694 . 1 1 57 57 GLN CB C 13 28.680 0.1 . 1 . . . A 401 GLN CB . 17680 1 695 . 1 1 57 57 GLN CG C 13 34.879 0.1 . 1 . . . A 401 GLN CG . 17680 1 696 . 1 1 57 57 GLN CD C 13 180.054 0.1 . 1 . . . A 401 GLN CD . 17680 1 697 . 1 1 57 57 GLN N N 15 118.755 0.1 . 1 . . . A 401 GLN N . 17680 1 698 . 1 1 57 57 GLN NE2 N 15 110.004 0.1 . 1 . . . A 401 GLN NE2 . 17680 1 699 . 1 1 58 58 GLU H H 1 8.734 0.01 . 1 . . . A 402 GLU H . 17680 1 700 . 1 1 58 58 GLU HA H 1 4.122 0.01 . 1 . . . A 402 GLU HA . 17680 1 701 . 1 1 58 58 GLU HB2 H 1 2.087 0.01 . 2 . . . A 402 GLU HB2 . 17680 1 702 . 1 1 58 58 GLU HB3 H 1 2.087 0.01 . 2 . . . A 402 GLU HB3 . 17680 1 703 . 1 1 58 58 GLU HG2 H 1 2.296 0.01 . 2 . . . A 402 GLU HG2 . 17680 1 704 . 1 1 58 58 GLU HG3 H 1 2.509 0.01 . 2 . . . A 402 GLU HG3 . 17680 1 705 . 1 1 58 58 GLU C C 13 177.212 0.1 . 1 . . . A 402 GLU C . 17680 1 706 . 1 1 58 58 GLU CA C 13 58.478 0.1 . 1 . . . A 402 GLU CA . 17680 1 707 . 1 1 58 58 GLU CB C 13 29.375 0.1 . 1 . . . A 402 GLU CB . 17680 1 708 . 1 1 58 58 GLU CG C 13 36.808 0.1 . 1 . . . A 402 GLU CG . 17680 1 709 . 1 1 58 58 GLU N N 15 119.399 0.1 . 1 . . . A 402 GLU N . 17680 1 710 . 1 1 59 59 SER H H 1 7.394 0.01 . 1 . . . A 403 SER H . 17680 1 711 . 1 1 59 59 SER HA H 1 4.516 0.01 . 1 . . . A 403 SER HA . 17680 1 712 . 1 1 59 59 SER HB2 H 1 3.859 0.01 . 2 . . . A 403 SER HB2 . 17680 1 713 . 1 1 59 59 SER HB3 H 1 3.934 0.01 . 2 . . . A 403 SER HB3 . 17680 1 714 . 1 1 59 59 SER C C 13 173.345 0.1 . 1 . . . A 403 SER C . 17680 1 715 . 1 1 59 59 SER CA C 13 57.698 0.1 . 1 . . . A 403 SER CA . 17680 1 716 . 1 1 59 59 SER CB C 13 63.346 0.1 . 1 . . . A 403 SER CB . 17680 1 717 . 1 1 59 59 SER N N 15 114.301 0.1 . 1 . . . A 403 SER N . 17680 1 718 . 1 1 60 60 ASP H H 1 7.808 0.01 . 1 . . . A 404 ASP H . 17680 1 719 . 1 1 60 60 ASP HA H 1 4.189 0.01 . 1 . . . A 404 ASP HA . 17680 1 720 . 1 1 60 60 ASP HB2 H 1 2.516 0.01 . 2 . . . A 404 ASP HB2 . 17680 1 721 . 1 1 60 60 ASP HB3 H 1 2.718 0.01 . 2 . . . A 404 ASP HB3 . 17680 1 722 . 1 1 60 60 ASP C C 13 175.673 0.1 . 1 . . . A 404 ASP C . 17680 1 723 . 1 1 60 60 ASP CA C 13 55.467 0.1 . 1 . . . A 404 ASP CA . 17680 1 724 . 1 1 60 60 ASP CB C 13 39.134 0.1 . 1 . . . A 404 ASP CB . 17680 1 725 . 1 1 60 60 ASP N N 15 116.966 0.1 . 1 . . . A 404 ASP N . 17680 1 726 . 1 1 61 61 GLY H H 1 7.574 0.01 . 1 . . . A 405 GLY H . 17680 1 727 . 1 1 61 61 GLY HA2 H 1 2.733 0.01 . 2 . . . A 405 GLY HA2 . 17680 1 728 . 1 1 61 61 GLY HA3 H 1 1.106 0.01 . 1 . . . A 405 GLY HA3 . 17680 1 729 . 1 1 61 61 GLY C C 13 173.823 0.1 . 1 . . . A 405 GLY C . 17680 1 730 . 1 1 61 61 GLY CA C 13 44.264 0.1 . 1 . . . A 405 GLY CA . 17680 1 731 . 1 1 61 61 GLY N N 15 107.384 0.1 . 1 . . . A 405 GLY N . 17680 1 732 . 1 1 62 62 GLN H H 1 8.107 0.01 . 1 . . . A 406 GLN H . 17680 1 733 . 1 1 62 62 GLN HA H 1 4.391 0.01 . 1 . . . A 406 GLN HA . 17680 1 734 . 1 1 62 62 GLN HB2 H 1 1.949 0.01 . 2 . . . A 406 GLN HB2 . 17680 1 735 . 1 1 62 62 GLN HB3 H 1 2.067 0.01 . 2 . . . A 406 GLN HB3 . 17680 1 736 . 1 1 62 62 GLN HG2 H 1 2.312 0.01 . 2 . . . A 406 GLN HG2 . 17680 1 737 . 1 1 62 62 GLN HG3 H 1 2.312 0.01 . 2 . . . A 406 GLN HG3 . 17680 1 738 . 1 1 62 62 GLN HE21 H 1 7.383 0.01 . 2 . . . A 406 GLN HE21 . 17680 1 739 . 1 1 62 62 GLN HE22 H 1 6.784 0.01 . 2 . . . A 406 GLN HE22 . 17680 1 740 . 1 1 62 62 GLN C C 13 175.544 0.1 . 1 . . . A 406 GLN C . 17680 1 741 . 1 1 62 62 GLN CA C 13 54.925 0.1 . 1 . . . A 406 GLN CA . 17680 1 742 . 1 1 62 62 GLN CB C 13 29.727 0.1 . 1 . . . A 406 GLN CB . 17680 1 743 . 1 1 62 62 GLN CG C 13 33.518 0.1 . 1 . . . A 406 GLN CG . 17680 1 744 . 1 1 62 62 GLN CD C 13 180.586 0.1 . 1 . . . A 406 GLN CD . 17680 1 745 . 1 1 62 62 GLN N N 15 124.595 0.1 . 1 . . . A 406 GLN N . 17680 1 746 . 1 1 62 62 GLN NE2 N 15 113.389 0.1 . 1 . . . A 406 GLN NE2 . 17680 1 747 . 1 1 63 63 GLY H H 1 8.328 0.01 . 1 . . . A 407 GLY H . 17680 1 748 . 1 1 63 63 GLY HA2 H 1 3.874 0.01 . 2 . . . A 407 GLY HA2 . 17680 1 749 . 1 1 63 63 GLY HA3 H 1 3.731 0.01 . 1 . . . A 407 GLY HA3 . 17680 1 750 . 1 1 63 63 GLY C C 13 173.143 0.1 . 1 . . . A 407 GLY C . 17680 1 751 . 1 1 63 63 GLY CA C 13 45.124 0.1 . 1 . . . A 407 GLY CA . 17680 1 752 . 1 1 63 63 GLY N N 15 111.077 0.1 . 1 . . . A 407 GLY N . 17680 1 753 . 1 1 64 64 CYS H H 1 8.591 0.01 . 1 . . . A 408 CYS H . 17680 1 754 . 1 1 64 64 CYS HA H 1 4.274 0.01 . 1 . . . A 408 CYS HA . 17680 1 755 . 1 1 64 64 CYS HB2 H 1 2.986 0.01 . 2 . . . A 408 CYS HB2 . 17680 1 756 . 1 1 64 64 CYS HB3 H 1 3.352 0.01 . 2 . . . A 408 CYS HB3 . 17680 1 757 . 1 1 64 64 CYS CA C 13 56.704 0.1 . 1 . . . A 408 CYS CA . 17680 1 758 . 1 1 64 64 CYS CB C 13 32.435 0.1 . 1 . . . A 408 CYS CB . 17680 1 759 . 1 1 64 64 CYS N N 15 124.094 0.1 . 1 . . . A 408 CYS N . 17680 1 760 . 1 1 65 65 PRO HA H 1 2.585 0.01 . 1 . . . A 409 PRO HA . 17680 1 761 . 1 1 65 65 PRO HB2 H 1 0.679 0.01 . 2 . . . A 409 PRO HB2 . 17680 1 762 . 1 1 65 65 PRO HB3 H 1 0.557 0.01 . 2 . . . A 409 PRO HB3 . 17680 1 763 . 1 1 65 65 PRO HG2 H 1 0.940 0.01 . 2 . . . A 409 PRO HG2 . 17680 1 764 . 1 1 65 65 PRO HG3 H 1 1.353 0.01 . 2 . . . A 409 PRO HG3 . 17680 1 765 . 1 1 65 65 PRO HD2 H 1 3.279 0.01 . 2 . . . A 409 PRO HD2 . 17680 1 766 . 1 1 65 65 PRO HD3 H 1 3.575 0.01 . 2 . . . A 409 PRO HD3 . 17680 1 767 . 1 1 65 65 PRO C C 13 177.141 0.1 . 1 . . . A 409 PRO C . 17680 1 768 . 1 1 65 65 PRO CA C 13 64.507 0.1 . 1 . . . A 409 PRO CA . 17680 1 769 . 1 1 65 65 PRO CB C 13 31.256 0.1 . 1 . . . A 409 PRO CB . 17680 1 770 . 1 1 65 65 PRO CG C 13 26.581 0.1 . 1 . . . A 409 PRO CG . 17680 1 771 . 1 1 65 65 PRO CD C 13 50.130 0.1 . 1 . . . A 409 PRO CD . 17680 1 772 . 1 1 66 66 PHE H H 1 8.987 0.01 . 1 . . . A 410 PHE H . 17680 1 773 . 1 1 66 66 PHE HA H 1 4.310 0.01 . 1 . . . A 410 PHE HA . 17680 1 774 . 1 1 66 66 PHE HB2 H 1 2.050 0.01 . 2 . . . A 410 PHE HB2 . 17680 1 775 . 1 1 66 66 PHE HB3 H 1 2.445 0.01 . 2 . . . A 410 PHE HB3 . 17680 1 776 . 1 1 66 66 PHE HD1 H 1 6.800 0.01 . 3 . . . A 410 PHE HD1 . 17680 1 777 . 1 1 66 66 PHE HD2 H 1 6.800 0.01 . 3 . . . A 410 PHE HD2 . 17680 1 778 . 1 1 66 66 PHE HE1 H 1 7.312 0.01 . 3 . . . A 410 PHE HE1 . 17680 1 779 . 1 1 66 66 PHE HE2 H 1 7.312 0.01 . 3 . . . A 410 PHE HE2 . 17680 1 780 . 1 1 66 66 PHE HZ H 1 7.405 0.01 . 1 . . . A 410 PHE HZ . 17680 1 781 . 1 1 66 66 PHE C C 13 177.025 0.1 . 1 . . . A 410 PHE C . 17680 1 782 . 1 1 66 66 PHE CA C 13 59.816 0.1 . 1 . . . A 410 PHE CA . 17680 1 783 . 1 1 66 66 PHE CB C 13 39.316 0.1 . 1 . . . A 410 PHE CB . 17680 1 784 . 1 1 66 66 PHE CD2 C 13 131.195 0.1 . 3 . . . A 410 PHE CD2 . 17680 1 785 . 1 1 66 66 PHE CE2 C 13 131.259 0.1 . 3 . . . A 410 PHE CE2 . 17680 1 786 . 1 1 66 66 PHE CZ C 13 130.679 0.1 . 1 . . . A 410 PHE CZ . 17680 1 787 . 1 1 66 66 PHE N N 15 117.112 0.1 . 1 . . . A 410 PHE N . 17680 1 788 . 1 1 67 67 CYS H H 1 7.973 0.01 . 1 . . . A 411 CYS H . 17680 1 789 . 1 1 67 67 CYS HA H 1 4.949 0.01 . 1 . . . A 411 CYS HA . 17680 1 790 . 1 1 67 67 CYS HB2 H 1 2.794 0.01 . 2 . . . A 411 CYS HB2 . 17680 1 791 . 1 1 67 67 CYS HB3 H 1 3.431 0.01 . 2 . . . A 411 CYS HB3 . 17680 1 792 . 1 1 67 67 CYS C C 13 175.971 0.1 . 1 . . . A 411 CYS C . 17680 1 793 . 1 1 67 67 CYS CA C 13 58.600 0.1 . 1 . . . A 411 CYS CA . 17680 1 794 . 1 1 67 67 CYS CB C 13 33.137 0.1 . 1 . . . A 411 CYS CB . 17680 1 795 . 1 1 67 67 CYS N N 15 117.523 0.1 . 1 . . . A 411 CYS N . 17680 1 796 . 1 1 68 68 ARG H H 1 8.869 0.01 . 1 . . . A 412 ARG H . 17680 1 797 . 1 1 68 68 ARG HA H 1 4.465 0.01 . 1 . . . A 412 ARG HA . 17680 1 798 . 1 1 68 68 ARG HB2 H 1 2.111 0.01 . 2 . . . A 412 ARG HB2 . 17680 1 799 . 1 1 68 68 ARG HB3 H 1 2.210 0.01 . 2 . . . A 412 ARG HB3 . 17680 1 800 . 1 1 68 68 ARG HG2 H 1 1.575 0.01 . 2 . . . A 412 ARG HG2 . 17680 1 801 . 1 1 68 68 ARG HG3 H 1 1.732 0.01 . 2 . . . A 412 ARG HG3 . 17680 1 802 . 1 1 68 68 ARG HD2 H 1 3.312 0.01 . 2 . . . A 412 ARG HD2 . 17680 1 803 . 1 1 68 68 ARG HD3 H 1 3.372 0.01 . 2 . . . A 412 ARG HD3 . 17680 1 804 . 1 1 68 68 ARG HE H 1 7.045 0.01 . 1 . . . A 412 ARG HE . 17680 1 805 . 1 1 68 68 ARG C C 13 175.646 0.1 . 1 . . . A 412 ARG C . 17680 1 806 . 1 1 68 68 ARG CA C 13 57.320 0.1 . 1 . . . A 412 ARG CA . 17680 1 807 . 1 1 68 68 ARG CB C 13 26.797 0.1 . 1 . . . A 412 ARG CB . 17680 1 808 . 1 1 68 68 ARG CG C 13 27.452 0.1 . 1 . . . A 412 ARG CG . 17680 1 809 . 1 1 68 68 ARG CD C 13 42.675 0.1 . 1 . . . A 412 ARG CD . 17680 1 810 . 1 1 68 68 ARG CZ C 13 159.537 0.1 . 1 . . . A 412 ARG CZ . 17680 1 811 . 1 1 68 68 ARG N N 15 118.924 0.1 . 1 . . . A 412 ARG N . 17680 1 812 . 1 1 68 68 ARG NE N 15 121.368 0.1 . 1 . . . A 412 ARG NE . 17680 1 813 . 1 1 69 69 CYS H H 1 8.270 0.01 . 1 . . . A 413 CYS H . 17680 1 814 . 1 1 69 69 CYS HA H 1 4.459 0.01 . 1 . . . A 413 CYS HA . 17680 1 815 . 1 1 69 69 CYS HB2 H 1 3.001 0.01 . 2 . . . A 413 CYS HB2 . 17680 1 816 . 1 1 69 69 CYS HB3 H 1 3.177 0.01 . 2 . . . A 413 CYS HB3 . 17680 1 817 . 1 1 69 69 CYS C C 13 173.893 0.1 . 1 . . . A 413 CYS C . 17680 1 818 . 1 1 69 69 CYS CA C 13 59.852 0.1 . 1 . . . A 413 CYS CA . 17680 1 819 . 1 1 69 69 CYS CB C 13 28.639 0.1 . 1 . . . A 413 CYS CB . 17680 1 820 . 1 1 69 69 CYS N N 15 120.729 0.1 . 1 . . . A 413 CYS N . 17680 1 821 . 1 1 70 70 GLU H H 1 8.480 0.01 . 1 . . . A 414 GLU H . 17680 1 822 . 1 1 70 70 GLU HA H 1 4.029 0.01 . 1 . . . A 414 GLU HA . 17680 1 823 . 1 1 70 70 GLU HB2 H 1 1.920 0.01 . 2 . . . A 414 GLU HB2 . 17680 1 824 . 1 1 70 70 GLU HB3 H 1 2.004 0.01 . 2 . . . A 414 GLU HB3 . 17680 1 825 . 1 1 70 70 GLU HG2 H 1 2.090 0.01 . 2 . . . A 414 GLU HG2 . 17680 1 826 . 1 1 70 70 GLU HG3 H 1 2.334 0.01 . 2 . . . A 414 GLU HG3 . 17680 1 827 . 1 1 70 70 GLU C C 13 176.449 0.1 . 1 . . . A 414 GLU C . 17680 1 828 . 1 1 70 70 GLU CA C 13 57.438 0.1 . 1 . . . A 414 GLU CA . 17680 1 829 . 1 1 70 70 GLU CB C 13 29.987 0.1 . 1 . . . A 414 GLU CB . 17680 1 830 . 1 1 70 70 GLU CG C 13 36.144 0.1 . 1 . . . A 414 GLU CG . 17680 1 831 . 1 1 70 70 GLU N N 15 122.293 0.1 . 1 . . . A 414 GLU N . 17680 1 832 . 1 1 71 71 ILE H H 1 8.773 0.01 . 1 . . . A 415 ILE H . 17680 1 833 . 1 1 71 71 ILE HA H 1 4.057 0.01 . 1 . . . A 415 ILE HA . 17680 1 834 . 1 1 71 71 ILE HB H 1 1.845 0.01 . 1 . . . A 415 ILE HB . 17680 1 835 . 1 1 71 71 ILE HG12 H 1 0.971 0.01 . 2 . . . A 415 ILE HG12 . 17680 1 836 . 1 1 71 71 ILE HG13 H 1 1.740 0.01 . 2 . . . A 415 ILE HG13 . 17680 1 837 . 1 1 71 71 ILE HG21 H 1 0.932 0.01 . 1 . . . A 415 ILE HG21 . 17680 1 838 . 1 1 71 71 ILE HG22 H 1 0.932 0.01 . 1 . . . A 415 ILE HG22 . 17680 1 839 . 1 1 71 71 ILE HG23 H 1 0.932 0.01 . 1 . . . A 415 ILE HG23 . 17680 1 840 . 1 1 71 71 ILE HD11 H 1 0.848 0.01 . 1 . . . A 415 ILE HD11 . 17680 1 841 . 1 1 71 71 ILE HD12 H 1 0.848 0.01 . 1 . . . A 415 ILE HD12 . 17680 1 842 . 1 1 71 71 ILE HD13 H 1 0.848 0.01 . 1 . . . A 415 ILE HD13 . 17680 1 843 . 1 1 71 71 ILE C C 13 176.997 0.1 . 1 . . . A 415 ILE C . 17680 1 844 . 1 1 71 71 ILE CA C 13 62.414 0.1 . 1 . . . A 415 ILE CA . 17680 1 845 . 1 1 71 71 ILE CB C 13 38.480 0.1 . 1 . . . A 415 ILE CB . 17680 1 846 . 1 1 71 71 ILE CG1 C 13 27.410 0.1 . 1 . . . A 415 ILE CG1 . 17680 1 847 . 1 1 71 71 ILE CG2 C 13 17.124 0.1 . 1 . . . A 415 ILE CG2 . 17680 1 848 . 1 1 71 71 ILE CD1 C 13 13.623 0.1 . 1 . . . A 415 ILE CD1 . 17680 1 849 . 1 1 71 71 ILE N N 15 126.218 0.1 . 1 . . . A 415 ILE N . 17680 1 850 . 1 1 72 72 LYS H H 1 9.268 0.01 . 1 . . . A 416 LYS H . 17680 1 851 . 1 1 72 72 LYS HA H 1 4.474 0.01 . 1 . . . A 416 LYS HA . 17680 1 852 . 1 1 72 72 LYS HB2 H 1 1.608 0.01 . 2 . . . A 416 LYS HB2 . 17680 1 853 . 1 1 72 72 LYS HB3 H 1 1.844 0.01 . 2 . . . A 416 LYS HB3 . 17680 1 854 . 1 1 72 72 LYS HG2 H 1 1.373 0.01 . 2 . . . A 416 LYS HG2 . 17680 1 855 . 1 1 72 72 LYS HG3 H 1 1.486 0.01 . 2 . . . A 416 LYS HG3 . 17680 1 856 . 1 1 72 72 LYS HD2 H 1 1.622 0.01 . 2 . . . A 416 LYS HD2 . 17680 1 857 . 1 1 72 72 LYS HD3 H 1 1.622 0.01 . 2 . . . A 416 LYS HD3 . 17680 1 858 . 1 1 72 72 LYS HE2 H 1 2.911 0.01 . 2 . . . A 416 LYS HE2 . 17680 1 859 . 1 1 72 72 LYS HE3 H 1 2.972 0.01 . 2 . . . A 416 LYS HE3 . 17680 1 860 . 1 1 72 72 LYS C C 13 176.626 0.1 . 1 . . . A 416 LYS C . 17680 1 861 . 1 1 72 72 LYS CA C 13 56.096 0.1 . 1 . . . A 416 LYS CA . 17680 1 862 . 1 1 72 72 LYS CB C 13 33.019 0.1 . 1 . . . A 416 LYS CB . 17680 1 863 . 1 1 72 72 LYS CG C 13 24.971 0.1 . 1 . . . A 416 LYS CG . 17680 1 864 . 1 1 72 72 LYS CD C 13 28.533 0.1 . 1 . . . A 416 LYS CD . 17680 1 865 . 1 1 72 72 LYS CE C 13 42.050 0.1 . 1 . . . A 416 LYS CE . 17680 1 866 . 1 1 72 72 LYS N N 15 129.164 0.1 . 1 . . . A 416 LYS N . 17680 1 867 . 1 1 73 73 GLY H H 1 7.847 0.01 . 1 . . . A 417 GLY H . 17680 1 868 . 1 1 73 73 GLY HA2 H 1 4.211 0.01 . 2 . . . A 417 GLY HA2 . 17680 1 869 . 1 1 73 73 GLY HA3 H 1 4.123 0.01 . 1 . . . A 417 GLY HA3 . 17680 1 870 . 1 1 73 73 GLY C C 13 170.711 0.1 . 1 . . . A 417 GLY C . 17680 1 871 . 1 1 73 73 GLY CA C 13 45.057 0.1 . 1 . . . A 417 GLY CA . 17680 1 872 . 1 1 73 73 GLY N N 15 107.772 0.1 . 1 . . . A 417 GLY N . 17680 1 873 . 1 1 74 74 THR H H 1 8.089 0.01 . 1 . . . A 418 THR H . 17680 1 874 . 1 1 74 74 THR HA H 1 5.323 0.01 . 1 . . . A 418 THR HA . 17680 1 875 . 1 1 74 74 THR HB H 1 3.978 0.01 . 1 . . . A 418 THR HB . 17680 1 876 . 1 1 74 74 THR HG21 H 1 1.108 0.01 . 1 . . . A 418 THR HG21 . 17680 1 877 . 1 1 74 74 THR HG22 H 1 1.108 0.01 . 1 . . . A 418 THR HG22 . 17680 1 878 . 1 1 74 74 THR HG23 H 1 1.108 0.01 . 1 . . . A 418 THR HG23 . 17680 1 879 . 1 1 74 74 THR C C 13 173.764 0.1 . 1 . . . A 418 THR C . 17680 1 880 . 1 1 74 74 THR CA C 13 59.449 0.1 . 1 . . . A 418 THR CA . 17680 1 881 . 1 1 74 74 THR CB C 13 71.966 0.1 . 1 . . . A 418 THR CB . 17680 1 882 . 1 1 74 74 THR CG2 C 13 22.142 0.1 . 1 . . . A 418 THR CG2 . 17680 1 883 . 1 1 74 74 THR N N 15 109.163 0.1 . 1 . . . A 418 THR N . 17680 1 884 . 1 1 75 75 GLU H H 1 8.898 0.01 . 1 . . . A 419 GLU H . 17680 1 885 . 1 1 75 75 GLU HA H 1 5.019 0.01 . 1 . . . A 419 GLU HA . 17680 1 886 . 1 1 75 75 GLU HB2 H 1 1.807 0.01 . 2 . . . A 419 GLU HB2 . 17680 1 887 . 1 1 75 75 GLU HB3 H 1 2.019 0.01 . 2 . . . A 419 GLU HB3 . 17680 1 888 . 1 1 75 75 GLU HG2 H 1 2.226 0.01 . 2 . . . A 419 GLU HG2 . 17680 1 889 . 1 1 75 75 GLU HG3 H 1 2.226 0.01 . 2 . . . A 419 GLU HG3 . 17680 1 890 . 1 1 75 75 GLU CA C 13 52.703 0.1 . 1 . . . A 419 GLU CA . 17680 1 891 . 1 1 75 75 GLU CB C 13 32.455 0.1 . 1 . . . A 419 GLU CB . 17680 1 892 . 1 1 75 75 GLU CG C 13 34.592 0.1 . 1 . . . A 419 GLU CG . 17680 1 893 . 1 1 75 75 GLU N N 15 121.040 0.1 . 1 . . . A 419 GLU N . 17680 1 894 . 1 1 76 76 PRO HA H 1 4.898 0.01 . 1 . . . A 420 PRO HA . 17680 1 895 . 1 1 76 76 PRO HB2 H 1 2.353 0.01 . 2 . . . A 420 PRO HB2 . 17680 1 896 . 1 1 76 76 PRO HB3 H 1 1.963 0.01 . 2 . . . A 420 PRO HB3 . 17680 1 897 . 1 1 76 76 PRO HG2 H 1 1.964 0.01 . 2 . . . A 420 PRO HG2 . 17680 1 898 . 1 1 76 76 PRO HG3 H 1 2.139 0.01 . 2 . . . A 420 PRO HG3 . 17680 1 899 . 1 1 76 76 PRO HD2 H 1 3.784 0.01 . 2 . . . A 420 PRO HD2 . 17680 1 900 . 1 1 76 76 PRO HD3 H 1 3.839 0.01 . 2 . . . A 420 PRO HD3 . 17680 1 901 . 1 1 76 76 PRO C C 13 176.590 0.1 . 1 . . . A 420 PRO C . 17680 1 902 . 1 1 76 76 PRO CA C 13 62.598 0.1 . 1 . . . A 420 PRO CA . 17680 1 903 . 1 1 76 76 PRO CB C 13 32.205 0.1 . 1 . . . A 420 PRO CB . 17680 1 904 . 1 1 76 76 PRO CG C 13 27.439 0.1 . 1 . . . A 420 PRO CG . 17680 1 905 . 1 1 76 76 PRO CD C 13 50.965 0.1 . 1 . . . A 420 PRO CD . 17680 1 906 . 1 1 77 77 ILE H H 1 7.844 0.01 . 1 . . . A 421 ILE H . 17680 1 907 . 1 1 77 77 ILE HA H 1 4.966 0.01 . 1 . . . A 421 ILE HA . 17680 1 908 . 1 1 77 77 ILE HB H 1 1.618 0.01 . 1 . . . A 421 ILE HB . 17680 1 909 . 1 1 77 77 ILE HG12 H 1 0.806 0.01 . 2 . . . A 421 ILE HG12 . 17680 1 910 . 1 1 77 77 ILE HG13 H 1 1.052 0.01 . 2 . . . A 421 ILE HG13 . 17680 1 911 . 1 1 77 77 ILE HG21 H 1 0.763 0.01 . 1 . . . A 421 ILE HG21 . 17680 1 912 . 1 1 77 77 ILE HG22 H 1 0.763 0.01 . 1 . . . A 421 ILE HG22 . 17680 1 913 . 1 1 77 77 ILE HG23 H 1 0.763 0.01 . 1 . . . A 421 ILE HG23 . 17680 1 914 . 1 1 77 77 ILE HD11 H 1 0.575 0.01 . 1 . . . A 421 ILE HD11 . 17680 1 915 . 1 1 77 77 ILE HD12 H 1 0.575 0.01 . 1 . . . A 421 ILE HD12 . 17680 1 916 . 1 1 77 77 ILE HD13 H 1 0.575 0.01 . 1 . . . A 421 ILE HD13 . 17680 1 917 . 1 1 77 77 ILE C C 13 174.689 0.1 . 1 . . . A 421 ILE C . 17680 1 918 . 1 1 77 77 ILE CA C 13 58.256 0.1 . 1 . . . A 421 ILE CA . 17680 1 919 . 1 1 77 77 ILE CB C 13 43.981 0.1 . 1 . . . A 421 ILE CB . 17680 1 920 . 1 1 77 77 ILE CG1 C 13 26.677 0.1 . 1 . . . A 421 ILE CG1 . 17680 1 921 . 1 1 77 77 ILE CG2 C 13 20.851 0.1 . 1 . . . A 421 ILE CG2 . 17680 1 922 . 1 1 77 77 ILE CD1 C 13 15.464 0.1 . 1 . . . A 421 ILE CD1 . 17680 1 923 . 1 1 77 77 ILE N N 15 116.208 0.1 . 1 . . . A 421 ILE N . 17680 1 924 . 1 1 78 78 ILE H H 1 8.084 0.01 . 1 . . . A 422 ILE H . 17680 1 925 . 1 1 78 78 ILE HA H 1 4.236 0.01 . 1 . . . A 422 ILE HA . 17680 1 926 . 1 1 78 78 ILE HB H 1 0.541 0.01 . 1 . . . A 422 ILE HB . 17680 1 927 . 1 1 78 78 ILE HG12 H 1 0.887 0.01 . 2 . . . A 422 ILE HG12 . 17680 1 928 . 1 1 78 78 ILE HG13 H 1 1.204 0.01 . 2 . . . A 422 ILE HG13 . 17680 1 929 . 1 1 78 78 ILE HG21 H 1 0.523 0.01 . 1 . . . A 422 ILE HG21 . 17680 1 930 . 1 1 78 78 ILE HG22 H 1 0.523 0.01 . 1 . . . A 422 ILE HG22 . 17680 1 931 . 1 1 78 78 ILE HG23 H 1 0.523 0.01 . 1 . . . A 422 ILE HG23 . 17680 1 932 . 1 1 78 78 ILE HD11 H 1 0.626 0.01 . 1 . . . A 422 ILE HD11 . 17680 1 933 . 1 1 78 78 ILE HD12 H 1 0.626 0.01 . 1 . . . A 422 ILE HD12 . 17680 1 934 . 1 1 78 78 ILE HD13 H 1 0.626 0.01 . 1 . . . A 422 ILE HD13 . 17680 1 935 . 1 1 78 78 ILE C C 13 174.690 0.1 . 1 . . . A 422 ILE C . 17680 1 936 . 1 1 78 78 ILE CA C 13 59.961 0.1 . 1 . . . A 422 ILE CA . 17680 1 937 . 1 1 78 78 ILE CB C 13 41.490 0.1 . 1 . . . A 422 ILE CB . 17680 1 938 . 1 1 78 78 ILE CG1 C 13 27.659 0.1 . 1 . . . A 422 ILE CG1 . 17680 1 939 . 1 1 78 78 ILE CG2 C 13 17.401 0.1 . 1 . . . A 422 ILE CG2 . 17680 1 940 . 1 1 78 78 ILE CD1 C 13 13.759 0.1 . 1 . . . A 422 ILE CD1 . 17680 1 941 . 1 1 78 78 ILE N N 15 121.890 0.1 . 1 . . . A 422 ILE N . 17680 1 942 . 1 1 79 79 VAL H H 1 8.875 0.01 . 1 . . . A 423 VAL H . 17680 1 943 . 1 1 79 79 VAL HA H 1 4.572 0.01 . 1 . . . A 423 VAL HA . 17680 1 944 . 1 1 79 79 VAL HB H 1 2.049 0.01 . 1 . . . A 423 VAL HB . 17680 1 945 . 1 1 79 79 VAL HG11 H 1 0.821 0.01 . 2 . . . A 423 VAL HG11 . 17680 1 946 . 1 1 79 79 VAL HG12 H 1 0.821 0.01 . 2 . . . A 423 VAL HG12 . 17680 1 947 . 1 1 79 79 VAL HG13 H 1 0.821 0.01 . 2 . . . A 423 VAL HG13 . 17680 1 948 . 1 1 79 79 VAL HG21 H 1 0.880 0.01 . 2 . . . A 423 VAL HG21 . 17680 1 949 . 1 1 79 79 VAL HG22 H 1 0.880 0.01 . 2 . . . A 423 VAL HG22 . 17680 1 950 . 1 1 79 79 VAL HG23 H 1 0.880 0.01 . 2 . . . A 423 VAL HG23 . 17680 1 951 . 1 1 79 79 VAL C C 13 175.265 0.1 . 1 . . . A 423 VAL C . 17680 1 952 . 1 1 79 79 VAL CA C 13 61.073 0.1 . 1 . . . A 423 VAL CA . 17680 1 953 . 1 1 79 79 VAL CB C 13 31.776 0.1 . 1 . . . A 423 VAL CB . 17680 1 954 . 1 1 79 79 VAL CG1 C 13 22.097 0.1 . 2 . . . A 423 VAL CG1 . 17680 1 955 . 1 1 79 79 VAL CG2 C 13 23.321 0.1 . 2 . . . A 423 VAL CG2 . 17680 1 956 . 1 1 79 79 VAL N N 15 126.642 0.1 . 1 . . . A 423 VAL N . 17680 1 957 . 1 1 80 80 ASP H H 1 9.176 0.01 . 1 . . . A 424 ASP H . 17680 1 958 . 1 1 80 80 ASP HA H 1 5.179 0.01 . 1 . . . A 424 ASP HA . 17680 1 959 . 1 1 80 80 ASP HB2 H 1 2.612 0.01 . 2 . . . A 424 ASP HB2 . 17680 1 960 . 1 1 80 80 ASP HB3 H 1 2.715 0.01 . 2 . . . A 424 ASP HB3 . 17680 1 961 . 1 1 80 80 ASP CA C 13 51.379 0.1 . 1 . . . A 424 ASP CA . 17680 1 962 . 1 1 80 80 ASP CB C 13 40.943 0.1 . 1 . . . A 424 ASP CB . 17680 1 963 . 1 1 80 80 ASP N N 15 131.307 0.1 . 1 . . . A 424 ASP N . 17680 1 964 . 1 1 81 81 PRO HA H 1 4.238 0.01 . 1 . . . A 425 PRO HA . 17680 1 965 . 1 1 81 81 PRO HB2 H 1 2.293 0.01 . 2 . . . A 425 PRO HB2 . 17680 1 966 . 1 1 81 81 PRO HB3 H 1 1.970 0.01 . 2 . . . A 425 PRO HB3 . 17680 1 967 . 1 1 81 81 PRO HG2 H 1 1.828 0.01 . 2 . . . A 425 PRO HG2 . 17680 1 968 . 1 1 81 81 PRO HG3 H 1 2.033 0.01 . 2 . . . A 425 PRO HG3 . 17680 1 969 . 1 1 81 81 PRO HD2 H 1 3.725 0.01 . 2 . . . A 425 PRO HD2 . 17680 1 970 . 1 1 81 81 PRO HD3 H 1 4.174 0.01 . 2 . . . A 425 PRO HD3 . 17680 1 971 . 1 1 81 81 PRO C C 13 175.224 0.1 . 1 . . . A 425 PRO C . 17680 1 972 . 1 1 81 81 PRO CA C 13 62.488 0.1 . 1 . . . A 425 PRO CA . 17680 1 973 . 1 1 81 81 PRO CB C 13 32.769 0.1 . 1 . . . A 425 PRO CB . 17680 1 974 . 1 1 81 81 PRO CG C 13 27.541 0.1 . 1 . . . A 425 PRO CG . 17680 1 975 . 1 1 81 81 PRO CD C 13 51.287 0.1 . 1 . . . A 425 PRO CD . 17680 1 976 . 1 1 82 82 PHE H H 1 7.959 0.01 . 1 . . . A 426 PHE H . 17680 1 977 . 1 1 82 82 PHE HA H 1 3.946 0.01 . 1 . . . A 426 PHE HA . 17680 1 978 . 1 1 82 82 PHE HB2 H 1 2.514 0.01 . 2 . . . A 426 PHE HB2 . 17680 1 979 . 1 1 82 82 PHE HB3 H 1 2.788 0.01 . 2 . . . A 426 PHE HB3 . 17680 1 980 . 1 1 82 82 PHE HD1 H 1 6.617 0.01 . 3 . . . A 426 PHE HD1 . 17680 1 981 . 1 1 82 82 PHE HD2 H 1 6.617 0.01 . 3 . . . A 426 PHE HD2 . 17680 1 982 . 1 1 82 82 PHE HE1 H 1 7.027 0.01 . 3 . . . A 426 PHE HE1 . 17680 1 983 . 1 1 82 82 PHE HE2 H 1 7.027 0.01 . 3 . . . A 426 PHE HE2 . 17680 1 984 . 1 1 82 82 PHE HZ H 1 7.118 0.01 . 1 . . . A 426 PHE HZ . 17680 1 985 . 1 1 82 82 PHE CA C 13 61.622 0.1 . 1 . . . A 426 PHE CA . 17680 1 986 . 1 1 82 82 PHE CB C 13 40.352 0.1 . 1 . . . A 426 PHE CB . 17680 1 987 . 1 1 82 82 PHE CD2 C 13 131.780 0.1 . 3 . . . A 426 PHE CD2 . 17680 1 988 . 1 1 82 82 PHE CE2 C 13 130.493 0.1 . 3 . . . A 426 PHE CE2 . 17680 1 989 . 1 1 82 82 PHE CZ C 13 128.812 0.1 . 1 . . . A 426 PHE CZ . 17680 1 990 . 1 1 82 82 PHE N N 15 127.212 0.1 . 1 . . . A 426 PHE N . 17680 1 stop_ save_