data_16596 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16596 _Entry.Title ; First PBZ domain of human APLF protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-11-04 _Entry.Accession_date 2009-11-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 David Neuhaus . . . 16596 2 Sebastian Eustermann . . . 16596 3 Christoph Brockmann . . . 16596 4 Ji-Chun Yang . . . 16596 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16596 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'zinc finger' . 16596 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16596 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 288 16596 '15N chemical shifts' 87 16596 '1H chemical shifts' 562 16596 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 4 . . 2010-06-03 2009-11-04 update BMRB 'edit assembly name' 16596 3 . . 2010-04-15 2009-11-04 update BMRB 'add related PDB ID' 16596 2 . . 2010-03-01 2009-11-04 update BMRB 'completed entry citation' 16596 1 . . 2010-01-28 2009-11-04 original author 'original release' 16596 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KQB 'BMRB Entry Tracking System' 16596 PDB 2KQC 'BMRB Entry Tracking System' 16596 PDB 2KQD 'BMRB Entry Tracking System' 16596 PDB 2KQE 'BMRB Entry Tracking System' 16596 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16596 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20098424 _Citation.Full_citation . _Citation.Title 'Solution structures of the two PBZ domains from human APLF and their interaction with poly(ADP-ribose).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature structural and molecular biology' _Citation.Journal_volume 17 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 241 _Citation.Page_last 243 _Citation.Year 2010 _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 Sebastian Eustermann . . . 16596 1 2 Christoph Brockmann . . . 16596 1 3 'Pawan Vinod' Mehrotra . . . 16596 1 4 Ji-Chun Yang . . . 16596 1 5 David Loakes . . . 16596 1 6 Stephen West . C. . 16596 1 7 Ivan Ahel . . . 16596 1 8 David Neuhaus . . . 16596 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16596 _Assembly.ID 1 _Assembly.Name APLF _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 APLF_363-451 1 $APLF_363-451 A . yes native no no . . . 16596 1 2 'ZINC ION, 1' 2 $ZN B . no native no no . . . 16596 1 3 'ZINC ION, 2' 2 $ZN C . no native no no . . . 16596 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 APLF_363-451 1 CYS 17 17 SG . 2 'ZINC ION, 1' 2 ZN 1 1 ZN . . 379 CYS SG . . . . ZN 16596 1 2 coordination single . 1 APLF_363-451 1 CYS 23 23 SG . 2 'ZINC ION, 1' 2 ZN 1 1 ZN . . 385 CYS SG . . . . ZN 16596 1 3 coordination single . 1 APLF_363-451 1 HIS 30 30 NE2 . 2 'ZINC ION, 1' 2 ZN 1 1 ZN . . 392 HIS NE2 . . . . ZN 16596 1 4 coordination single . 1 APLF_363-451 1 HIS 36 36 NE2 . 2 'ZINC ION, 1' 2 ZN 1 1 ZN . . 398 HIS NE2 . . . . ZN 16596 1 5 coordination single . 1 APLF_363-451 1 CYS 59 59 SG . 3 'ZINC ION, 2' 2 ZN 1 1 ZN . . 421 CYS SG . . . . ZN 16596 1 6 coordination single . 1 APLF_363-451 1 CYS 65 65 SG . 3 'ZINC ION, 2' 2 ZN 1 1 ZN . . 427 CYS SG . . . . ZN 16596 1 7 coordination single . 1 APLF_363-451 1 HIS 72 72 NE2 . 3 'ZINC ION, 2' 2 ZN 1 1 ZN . . 434 HIS NE2 . . . . ZN 16596 1 8 coordination single . 1 APLF_363-451 1 HIS 78 78 NE2 . 3 'ZINC ION, 2' 2 ZN 1 1 ZN . . 440 HIS NE2 . . . . ZN 16596 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_APLF_363-451 _Entity.Sf_category entity _Entity.Sf_framecode APLF_363-451 _Entity.Entry_ID 16596 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name APLF_363-451 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSGSEGNKVKRTSCMYG ANCYRKNPVHFQHFSHPGDS DYGGVQIVGQDETDDRPECP YGPSCYRKNPQHKIEYRHNT LPVRNVLDE ; _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5952.459 _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 BMRB 16744 . APLF_Tandem_ZF . . . . . 91.01 91 100.00 100.00 5.19e-53 . . . . 16596 1 2 no PDB 2KQB . "First Pbz Domain Of Human Aplf Protein" . . . . . 100.00 89 100.00 100.00 1.40e-58 . . . . 16596 1 3 no PDB 2KQC . "Second Pbz Domain Of Human Aplf Protein" . . . . . 100.00 89 100.00 100.00 1.40e-58 . . . . 16596 1 4 no PDB 2KQD . "First Pbz Domain Of Human Aplf Protein In Complex With Ribofuranosyladenosine" . . . . . 100.00 89 100.00 100.00 1.40e-58 . . . . 16596 1 5 no PDB 2KQE . "Second Pbz Domain Of Human Aplf Protein In Complex With Ribofuranosyladenosine" . . . . . 100.00 89 100.00 100.00 1.40e-58 . . . . 16596 1 6 no PDB 2KUO . "Structure And Identification Of Adp-Ribose Recognition Motif And Role In The Dna Damage Response" . . . . . 91.01 91 100.00 100.00 5.19e-53 . . . . 16596 1 7 no DBJ BAF83530 . "unnamed protein product [Homo sapiens]" . . . . . 94.38 510 100.00 100.00 8.53e-54 . . . . 16596 1 8 no GB AAH41144 . "Aprataxin and PNKP like factor [Homo sapiens]" . . . . . 94.38 511 100.00 100.00 9.73e-54 . . . . 16596 1 9 no GB AAY24113 . "unknown [Homo sapiens]" . . . . . 94.38 243 100.00 100.00 5.14e-56 . . . . 16596 1 10 no GB ADZ15607 . "aprataxin and PNKP like factor [synthetic construct]" . . . . . 94.38 511 100.00 100.00 9.73e-54 . . . . 16596 1 11 no GB AIC53375 . "APLF, partial [synthetic construct]" . . . . . 94.38 511 100.00 100.00 9.73e-54 . . . . 16596 1 12 no GB EAW99871 . "chromosome 2 open reading frame 13, isoform CRA_a [Homo sapiens]" . . . . . 94.38 511 100.00 100.00 9.73e-54 . . . . 16596 1 13 no REF NP_775816 . "aprataxin and PNK-like factor [Homo sapiens]" . . . . . 94.38 511 100.00 100.00 9.73e-54 . . . . 16596 1 14 no REF XP_002799328 . "PREDICTED: aprataxin and PNK-like factor-like [Macaca mulatta]" . . . . . 94.38 476 97.62 98.81 2.87e-52 . . . . 16596 1 15 no REF XP_003830966 . "PREDICTED: aprataxin and PNK-like factor isoform X1 [Pan paniscus]" . . . . . 94.38 511 100.00 100.00 7.34e-54 . . . . 16596 1 16 no REF XP_004029419 . "PREDICTED: aprataxin and PNK-like factor-like, partial [Gorilla gorilla gorilla]" . . . . . 94.38 303 97.62 97.62 2.05e-54 . . . . 16596 1 17 no REF XP_005575758 . "PREDICTED: aprataxin and PNK-like factor isoform X1 [Macaca fascicularis]" . . . . . 94.38 511 97.62 98.81 2.74e-52 . . . . 16596 1 18 no SP Q8IW19 . "RecName: Full=Aprataxin and PNK-like factor; AltName: Full=Apurinic-apyrimidinic endonuclease APLF; AltName: Full=PNK and APTX-" . . . . . 94.38 511 100.00 100.00 9.73e-54 . . . . 16596 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 1 363 GLY . 16596 1 2 364 PRO . 16596 1 3 365 LEU . 16596 1 4 366 GLY . 16596 1 5 367 SER . 16596 1 6 368 GLY . 16596 1 7 369 SER . 16596 1 8 370 GLU . 16596 1 9 371 GLY . 16596 1 10 372 ASN . 16596 1 11 373 LYS . 16596 1 12 374 VAL . 16596 1 13 375 LYS . 16596 1 14 376 ARG . 16596 1 15 377 THR . 16596 1 16 378 SER . 16596 1 17 379 CYS . 16596 1 18 380 MET . 16596 1 19 381 TYR . 16596 1 20 382 GLY . 16596 1 21 383 ALA . 16596 1 22 384 ASN . 16596 1 23 385 CYS . 16596 1 24 386 TYR . 16596 1 25 387 ARG . 16596 1 26 388 LYS . 16596 1 27 389 ASN . 16596 1 28 390 PRO . 16596 1 29 391 VAL . 16596 1 30 392 HIS . 16596 1 31 393 PHE . 16596 1 32 394 GLN . 16596 1 33 395 HIS . 16596 1 34 396 PHE . 16596 1 35 397 SER . 16596 1 36 398 HIS . 16596 1 37 399 PRO . 16596 1 38 400 GLY . 16596 1 39 401 ASP . 16596 1 40 402 SER . 16596 1 41 403 ASP . 16596 1 42 404 TYR . 16596 1 43 405 GLY . 16596 1 44 406 GLY . 16596 1 45 407 VAL . 16596 1 46 408 GLN . 16596 1 47 409 ILE . 16596 1 48 410 VAL . 16596 1 49 411 GLY . 16596 1 50 412 GLN . 16596 1 51 413 ASP . 16596 1 52 414 GLU . 16596 1 53 415 THR . 16596 1 54 416 ASP . 16596 1 55 417 ASP . 16596 1 56 418 ARG . 16596 1 57 419 PRO . 16596 1 58 420 GLU . 16596 1 59 421 CYS . 16596 1 60 422 PRO . 16596 1 61 423 TYR . 16596 1 62 424 GLY . 16596 1 63 425 PRO . 16596 1 64 426 SER . 16596 1 65 427 CYS . 16596 1 66 428 TYR . 16596 1 67 429 ARG . 16596 1 68 430 LYS . 16596 1 69 431 ASN . 16596 1 70 432 PRO . 16596 1 71 433 GLN . 16596 1 72 434 HIS . 16596 1 73 435 LYS . 16596 1 74 436 ILE . 16596 1 75 437 GLU . 16596 1 76 438 TYR . 16596 1 77 439 ARG . 16596 1 78 440 HIS . 16596 1 79 441 ASN . 16596 1 80 442 THR . 16596 1 81 443 LEU . 16596 1 82 444 PRO . 16596 1 83 445 VAL . 16596 1 84 446 ARG . 16596 1 85 447 ASN . 16596 1 86 448 VAL . 16596 1 87 449 LEU . 16596 1 88 450 ASP . 16596 1 89 451 GLU . 16596 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 16596 1 . PRO 2 2 16596 1 . LEU 3 3 16596 1 . GLY 4 4 16596 1 . SER 5 5 16596 1 . GLY 6 6 16596 1 . SER 7 7 16596 1 . GLU 8 8 16596 1 . GLY 9 9 16596 1 . ASN 10 10 16596 1 . LYS 11 11 16596 1 . VAL 12 12 16596 1 . LYS 13 13 16596 1 . ARG 14 14 16596 1 . THR 15 15 16596 1 . SER 16 16 16596 1 . CYS 17 17 16596 1 . MET 18 18 16596 1 . TYR 19 19 16596 1 . GLY 20 20 16596 1 . ALA 21 21 16596 1 . ASN 22 22 16596 1 . CYS 23 23 16596 1 . TYR 24 24 16596 1 . ARG 25 25 16596 1 . LYS 26 26 16596 1 . ASN 27 27 16596 1 . PRO 28 28 16596 1 . VAL 29 29 16596 1 . HIS 30 30 16596 1 . PHE 31 31 16596 1 . GLN 32 32 16596 1 . HIS 33 33 16596 1 . PHE 34 34 16596 1 . SER 35 35 16596 1 . HIS 36 36 16596 1 . PRO 37 37 16596 1 . GLY 38 38 16596 1 . ASP 39 39 16596 1 . SER 40 40 16596 1 . ASP 41 41 16596 1 . TYR 42 42 16596 1 . GLY 43 43 16596 1 . GLY 44 44 16596 1 . VAL 45 45 16596 1 . GLN 46 46 16596 1 . ILE 47 47 16596 1 . VAL 48 48 16596 1 . GLY 49 49 16596 1 . GLN 50 50 16596 1 . ASP 51 51 16596 1 . GLU 52 52 16596 1 . THR 53 53 16596 1 . ASP 54 54 16596 1 . ASP 55 55 16596 1 . ARG 56 56 16596 1 . PRO 57 57 16596 1 . GLU 58 58 16596 1 . CYS 59 59 16596 1 . PRO 60 60 16596 1 . TYR 61 61 16596 1 . GLY 62 62 16596 1 . PRO 63 63 16596 1 . SER 64 64 16596 1 . CYS 65 65 16596 1 . TYR 66 66 16596 1 . ARG 67 67 16596 1 . LYS 68 68 16596 1 . ASN 69 69 16596 1 . PRO 70 70 16596 1 . GLN 71 71 16596 1 . HIS 72 72 16596 1 . LYS 73 73 16596 1 . ILE 74 74 16596 1 . GLU 75 75 16596 1 . TYR 76 76 16596 1 . ARG 77 77 16596 1 . HIS 78 78 16596 1 . ASN 79 79 16596 1 . THR 80 80 16596 1 . LEU 81 81 16596 1 . PRO 82 82 16596 1 . VAL 83 83 16596 1 . ARG 84 84 16596 1 . ASN 85 85 16596 1 . VAL 86 86 16596 1 . LEU 87 87 16596 1 . ASP 88 88 16596 1 . GLU 89 89 16596 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16596 _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 . 16596 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 16596 _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 $APLF_363-451 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16596 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 16596 _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 $APLF_363-451 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX-6P-1 . . . . . . 16596 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 16596 _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 Tue Jun 9 16:52:42 2009 ; _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 16596 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16596 ZN [Zn++] SMILES CACTVS 3.341 16596 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16596 ZN [Zn+2] SMILES ACDLabs 10.04 16596 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16596 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16596 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 16596 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16596 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 . 16596 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16596 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'potassium pyrophosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16596 1 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16596 1 3 'zinc sulphate' 'natural abundance' . . . . . . 100 . . uM . . . . 16596 1 4 DTT [U-2H] . . . . . . 2 . . mM . . . . 16596 1 5 APLF_363-451 '[U-98% 13C; U-98% 15N]' . . 1 $APLF_363-451 . . 0.5-0.6 . . mM . . . . 16596 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16596 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'potassium pyrophosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16596 2 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16596 2 3 'zinc sulphate' 'natural abundance' . . . . . . 100 . . uM . . . . 16596 2 4 DTT [U-2H] . . . . . . 2 . . mM . . . . 16596 2 5 APLF_363-451 '[U-98% 13C; U-98% 15N]' . . 1 $APLF_363-451 . . 0.5-0.6 . . mM . . . . 16596 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16596 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.4 . M 16596 1 pH 6.0 . pH 16596 1 pressure 1 . atm 16596 1 temperature 300 . K 16596 1 stop_ save_ ############################ # Computer software used # ############################ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 16596 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16596 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16596 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16596 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16596 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16596 2 stop_ save_ save_CCPN_analysis _Software.Sf_category software _Software.Sf_framecode CCPN_analysis _Software.Entry_ID 16596 _Software.ID 3 _Software.Name CCPN_analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 16596 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16596 3 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 16596 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16596 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16596 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16596 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 16596 1 2 spectrometer_2 Bruker DMX . 600 . . . 16596 1 3 spectrometer_3 Bruker DRX . 500 . . . 16596 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 16596 _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 . . . . . . . . . . . . . . . . . . . . . 16596 1 2 '2D 1H-15N HMQC long-range' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 3 '2D 1H-13C HSQC full-width' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 7 '2D 1H-1H NOESY filtered' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 8 '3D CBCANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 9 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 10 '3D HBHANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 11 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 12 '3D H(C)CH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 13 '3D (H)CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 15 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 16 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 1 17 '3D HACAHB-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16596 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 16596 _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 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 16596 1 H 1 TSP 'methyl protons' . . . . ppm 0.0 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 16596 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 16596 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 16596 _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' . . . 16596 1 3 '2D 1H-13C HSQC full-width' . . . 16596 1 4 '2D 1H-13C HSQC aliphatic' . . . 16596 1 5 '2D 1H-13C HSQC aromatic' . . . 16596 1 8 '3D CBCANH' . . . 16596 1 9 '3D CBCA(CO)NH' . . . 16596 1 10 '3D HBHANH' . . . 16596 1 11 '3D HBHA(CO)NH' . . . 16596 1 12 '3D H(C)CH-TOCSY' . . . 16596 1 13 '3D (H)CCH-TOCSY' . . . 16596 1 14 '3D 1H-15N NOESY' . . . 16596 1 15 '3D 1H-13C NOESY' . . . 16596 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO HA H 1 4.519 0.020 . 1 . . . . 364 PRO HA . 16596 1 2 . 1 1 2 2 PRO HB2 H 1 2.362 0.020 . 2 . . . . 364 PRO HB2 . 16596 1 3 . 1 1 2 2 PRO HB3 H 1 1.992 0.020 . 2 . . . . 364 PRO HB3 . 16596 1 4 . 1 1 2 2 PRO HD2 H 1 3.627 0.020 . 1 . . . . 364 PRO HD2 . 16596 1 5 . 1 1 2 2 PRO HD3 H 1 3.627 0.020 . 1 . . . . 364 PRO HD3 . 16596 1 6 . 1 1 2 2 PRO HG2 H 1 2.055 0.020 . 1 . . . . 364 PRO HG2 . 16596 1 7 . 1 1 2 2 PRO HG3 H 1 2.055 0.020 . 1 . . . . 364 PRO HG3 . 16596 1 8 . 1 1 2 2 PRO CA C 13 63.238 0.100 . 1 . . . . 364 PRO CA . 16596 1 9 . 1 1 2 2 PRO CB C 13 32.338 0.100 . 1 . . . . 364 PRO CB . 16596 1 10 . 1 1 2 2 PRO CD C 13 49.775 0.100 . 1 . . . . 364 PRO CD . 16596 1 11 . 1 1 2 2 PRO CG C 13 27.009 0.100 . 1 . . . . 364 PRO CG . 16596 1 12 . 1 1 3 3 LEU H H 1 8.557 0.020 . 1 . . . . 365 LEU H . 16596 1 13 . 1 1 3 3 LEU HA H 1 4.406 0.020 . 1 . . . . 365 LEU HA . 16596 1 14 . 1 1 3 3 LEU HB2 H 1 1.645 0.020 . 1 . . . . 365 LEU HB2 . 16596 1 15 . 1 1 3 3 LEU HB3 H 1 1.645 0.020 . 1 . . . . 365 LEU HB3 . 16596 1 16 . 1 1 3 3 LEU HD11 H 1 0.972 0.020 . 2 . . . . 365 LEU HD11 . 16596 1 17 . 1 1 3 3 LEU HD12 H 1 0.972 0.020 . 2 . . . . 365 LEU HD12 . 16596 1 18 . 1 1 3 3 LEU HD13 H 1 0.972 0.020 . 2 . . . . 365 LEU HD13 . 16596 1 19 . 1 1 3 3 LEU HD21 H 1 0.932 0.020 . 2 . . . . 365 LEU HD21 . 16596 1 20 . 1 1 3 3 LEU HD22 H 1 0.932 0.020 . 2 . . . . 365 LEU HD22 . 16596 1 21 . 1 1 3 3 LEU HD23 H 1 0.932 0.020 . 2 . . . . 365 LEU HD23 . 16596 1 22 . 1 1 3 3 LEU HG H 1 1.715 0.020 . 1 . . . . 365 LEU HG . 16596 1 23 . 1 1 3 3 LEU CA C 13 55.436 0.100 . 1 . . . . 365 LEU CA . 16596 1 24 . 1 1 3 3 LEU CB C 13 42.304 0.100 . 1 . . . . 365 LEU CB . 16596 1 25 . 1 1 3 3 LEU CD1 C 13 24.887 0.100 . 2 . . . . 365 LEU CD1 . 16596 1 26 . 1 1 3 3 LEU CD2 C 13 23.544 0.100 . 2 . . . . 365 LEU CD2 . 16596 1 27 . 1 1 3 3 LEU CG C 13 27.067 0.100 . 1 . . . . 365 LEU CG . 16596 1 28 . 1 1 3 3 LEU N N 15 122.297 0.100 . 1 . . . . 365 LEU N . 16596 1 29 . 1 1 4 4 GLY H H 1 8.443 0.020 . 1 . . . . 366 GLY H . 16596 1 30 . 1 1 4 4 GLY HA2 H 1 4.040 0.020 . 2 . . . . 366 GLY HA2 . 16596 1 31 . 1 1 4 4 GLY HA3 H 1 4.056 0.020 . 2 . . . . 366 GLY HA3 . 16596 1 32 . 1 1 4 4 GLY CA C 13 45.361 0.100 . 1 . . . . 366 GLY CA . 16596 1 33 . 1 1 4 4 GLY N N 15 110.040 0.100 . 1 . . . . 366 GLY N . 16596 1 34 . 1 1 5 5 SER H H 1 8.374 0.020 . 1 . . . . 367 SER H . 16596 1 35 . 1 1 5 5 SER HA H 1 4.521 0.020 . 1 . . . . 367 SER HA . 16596 1 36 . 1 1 5 5 SER HB2 H 1 3.964 0.020 . 2 . . . . 367 SER HB2 . 16596 1 37 . 1 1 5 5 SER HB3 H 1 3.913 0.020 . 2 . . . . 367 SER HB3 . 16596 1 38 . 1 1 5 5 SER CA C 13 58.573 0.100 . 1 . . . . 367 SER CA . 16596 1 39 . 1 1 5 5 SER CB C 13 64.058 0.100 . 1 . . . . 367 SER CB . 16596 1 40 . 1 1 5 5 SER N N 15 116.007 0.100 . 1 . . . . 367 SER N . 16596 1 41 . 1 1 6 6 GLY H H 1 8.639 0.020 . 1 . . . . 368 GLY H . 16596 1 42 . 1 1 6 6 GLY HA2 H 1 4.095 0.020 . 2 . . . . 368 GLY HA2 . 16596 1 43 . 1 1 6 6 GLY HA3 H 1 4.067 0.020 . 2 . . . . 368 GLY HA3 . 16596 1 44 . 1 1 6 6 GLY CA C 13 45.494 0.100 . 1 . . . . 368 GLY CA . 16596 1 45 . 1 1 6 6 GLY N N 15 111.362 0.100 . 1 . . . . 368 GLY N . 16596 1 46 . 1 1 7 7 SER H H 1 8.313 0.020 . 1 . . . . 369 SER H . 16596 1 47 . 1 1 7 7 SER HA H 1 4.516 0.020 . 1 . . . . 369 SER HA . 16596 1 48 . 1 1 7 7 SER HB2 H 1 3.959 0.020 . 2 . . . . 369 SER HB2 . 16596 1 49 . 1 1 7 7 SER HB3 H 1 3.911 0.020 . 2 . . . . 369 SER HB3 . 16596 1 50 . 1 1 7 7 SER CA C 13 58.583 0.100 . 1 . . . . 369 SER CA . 16596 1 51 . 1 1 7 7 SER CB C 13 63.973 0.100 . 1 . . . . 369 SER CB . 16596 1 52 . 1 1 7 7 SER N N 15 115.885 0.100 . 1 . . . . 369 SER N . 16596 1 53 . 1 1 8 8 GLU H H 1 8.630 0.020 . 1 . . . . 370 GLU H . 16596 1 54 . 1 1 8 8 GLU HA H 1 4.330 0.020 . 1 . . . . 370 GLU HA . 16596 1 55 . 1 1 8 8 GLU HB2 H 1 2.133 0.020 . 2 . . . . 370 GLU HB2 . 16596 1 56 . 1 1 8 8 GLU HB3 H 1 2.013 0.020 . 2 . . . . 370 GLU HB3 . 16596 1 57 . 1 1 8 8 GLU HG2 H 1 2.327 0.020 . 1 . . . . 370 GLU HG2 . 16596 1 58 . 1 1 8 8 GLU HG3 H 1 2.327 0.020 . 1 . . . . 370 GLU HG3 . 16596 1 59 . 1 1 8 8 GLU CA C 13 57.138 0.100 . 1 . . . . 370 GLU CA . 16596 1 60 . 1 1 8 8 GLU CB C 13 29.984 0.100 . 1 . . . . 370 GLU CB . 16596 1 61 . 1 1 8 8 GLU CG C 13 36.293 0.100 . 1 . . . . 370 GLU CG . 16596 1 62 . 1 1 8 8 GLU N N 15 122.682 0.100 . 1 . . . . 370 GLU N . 16596 1 63 . 1 1 9 9 GLY H H 1 8.394 0.020 . 1 . . . . 371 GLY H . 16596 1 64 . 1 1 9 9 GLY HA2 H 1 3.976 0.020 . 1 . . . . 371 GLY HA2 . 16596 1 65 . 1 1 9 9 GLY HA3 H 1 3.976 0.020 . 1 . . . . 371 GLY HA3 . 16596 1 66 . 1 1 9 9 GLY CA C 13 45.469 0.100 . 1 . . . . 371 GLY CA . 16596 1 67 . 1 1 9 9 GLY N N 15 109.245 0.100 . 1 . . . . 371 GLY N . 16596 1 68 . 1 1 10 10 ASN H H 1 8.283 0.020 . 1 . . . . 372 ASN H . 16596 1 69 . 1 1 10 10 ASN HA H 1 4.732 0.020 . 1 . . . . 372 ASN HA . 16596 1 70 . 1 1 10 10 ASN HB2 H 1 2.854 0.020 . 2 . . . . 372 ASN HB2 . 16596 1 71 . 1 1 10 10 ASN HB3 H 1 2.782 0.020 . 2 . . . . 372 ASN HB3 . 16596 1 72 . 1 1 10 10 ASN HD21 H 1 7.605 0.020 . 1 . . . . 372 ASN HD21 . 16596 1 73 . 1 1 10 10 ASN HD22 H 1 6.946 0.020 . 1 . . . . 372 ASN HD22 . 16596 1 74 . 1 1 10 10 ASN CA C 13 53.263 0.100 . 1 . . . . 372 ASN CA . 16596 1 75 . 1 1 10 10 ASN CB C 13 38.961 0.100 . 1 . . . . 372 ASN CB . 16596 1 76 . 1 1 10 10 ASN N N 15 118.662 0.100 . 1 . . . . 372 ASN N . 16596 1 77 . 1 1 10 10 ASN ND2 N 15 112.888 0.100 . 1 . . . . 372 ASN ND2 . 16596 1 78 . 1 1 11 11 LYS H H 1 8.264 0.020 . 1 . . . . 373 LYS H . 16596 1 79 . 1 1 11 11 LYS HA H 1 4.360 0.020 . 1 . . . . 373 LYS HA . 16596 1 80 . 1 1 11 11 LYS HB2 H 1 1.853 0.020 . 2 . . . . 373 LYS HB2 . 16596 1 81 . 1 1 11 11 LYS HB3 H 1 1.784 0.020 . 2 . . . . 373 LYS HB3 . 16596 1 82 . 1 1 11 11 LYS HD2 H 1 1.704 0.020 . 1 . . . . 373 LYS HD2 . 16596 1 83 . 1 1 11 11 LYS HD3 H 1 1.704 0.020 . 1 . . . . 373 LYS HD3 . 16596 1 84 . 1 1 11 11 LYS HE2 H 1 3.023 0.020 . 1 . . . . 373 LYS HE2 . 16596 1 85 . 1 1 11 11 LYS HE3 H 1 3.023 0.020 . 1 . . . . 373 LYS HE3 . 16596 1 86 . 1 1 11 11 LYS HG2 H 1 1.484 0.020 . 2 . . . . 373 LYS HG2 . 16596 1 87 . 1 1 11 11 LYS HG3 H 1 1.418 0.020 . 2 . . . . 373 LYS HG3 . 16596 1 88 . 1 1 11 11 LYS CA C 13 56.413 0.100 . 1 . . . . 373 LYS CA . 16596 1 89 . 1 1 11 11 LYS CB C 13 33.054 0.100 . 1 . . . . 373 LYS CB . 16596 1 90 . 1 1 11 11 LYS CD C 13 29.140 0.100 . 1 . . . . 373 LYS CD . 16596 1 91 . 1 1 11 11 LYS CE C 13 42.223 0.100 . 1 . . . . 373 LYS CE . 16596 1 92 . 1 1 11 11 LYS CG C 13 24.773 0.100 . 1 . . . . 373 LYS CG . 16596 1 93 . 1 1 11 11 LYS N N 15 121.729 0.100 . 1 . . . . 373 LYS N . 16596 1 94 . 1 1 12 12 VAL H H 1 8.114 0.020 . 1 . . . . 374 VAL H . 16596 1 95 . 1 1 12 12 VAL HA H 1 4.086 0.020 . 1 . . . . 374 VAL HA . 16596 1 96 . 1 1 12 12 VAL HB H 1 2.025 0.020 . 1 . . . . 374 VAL HB . 16596 1 97 . 1 1 12 12 VAL HG11 H 1 0.912 0.020 . 2 . . . . 374 VAL HG11 . 16596 1 98 . 1 1 12 12 VAL HG12 H 1 0.912 0.020 . 2 . . . . 374 VAL HG12 . 16596 1 99 . 1 1 12 12 VAL HG13 H 1 0.912 0.020 . 2 . . . . 374 VAL HG13 . 16596 1 100 . 1 1 12 12 VAL HG21 H 1 0.880 0.020 . 2 . . . . 374 VAL HG21 . 16596 1 101 . 1 1 12 12 VAL HG22 H 1 0.880 0.020 . 2 . . . . 374 VAL HG22 . 16596 1 102 . 1 1 12 12 VAL HG23 H 1 0.880 0.020 . 2 . . . . 374 VAL HG23 . 16596 1 103 . 1 1 12 12 VAL CA C 13 62.169 0.100 . 1 . . . . 374 VAL CA . 16596 1 104 . 1 1 12 12 VAL CB C 13 32.862 0.100 . 1 . . . . 374 VAL CB . 16596 1 105 . 1 1 12 12 VAL CG1 C 13 20.770 0.100 . 2 . . . . 374 VAL CG1 . 16596 1 106 . 1 1 12 12 VAL CG2 C 13 21.227 0.100 . 2 . . . . 374 VAL CG2 . 16596 1 107 . 1 1 12 12 VAL N N 15 121.704 0.100 . 1 . . . . 374 VAL N . 16596 1 108 . 1 1 13 13 LYS H H 1 8.415 0.020 . 1 . . . . 375 LYS H . 16596 1 109 . 1 1 13 13 LYS HA H 1 4.383 0.020 . 1 . . . . 375 LYS HA . 16596 1 110 . 1 1 13 13 LYS HB2 H 1 1.841 0.020 . 2 . . . . 375 LYS HB2 . 16596 1 111 . 1 1 13 13 LYS HB3 H 1 1.761 0.020 . 2 . . . . 375 LYS HB3 . 16596 1 112 . 1 1 13 13 LYS HD2 H 1 1.703 0.020 . 1 . . . . 375 LYS HD2 . 16596 1 113 . 1 1 13 13 LYS HD3 H 1 1.703 0.020 . 1 . . . . 375 LYS HD3 . 16596 1 114 . 1 1 13 13 LYS HE2 H 1 3.021 0.020 . 1 . . . . 375 LYS HE2 . 16596 1 115 . 1 1 13 13 LYS HE3 H 1 3.021 0.020 . 1 . . . . 375 LYS HE3 . 16596 1 116 . 1 1 13 13 LYS HG2 H 1 1.421 0.020 . 1 . . . . 375 LYS HG2 . 16596 1 117 . 1 1 13 13 LYS HG3 H 1 1.421 0.020 . 1 . . . . 375 LYS HG3 . 16596 1 118 . 1 1 13 13 LYS CA C 13 55.989 0.100 . 1 . . . . 375 LYS CA . 16596 1 119 . 1 1 13 13 LYS CB C 13 33.159 0.100 . 1 . . . . 375 LYS CB . 16596 1 120 . 1 1 13 13 LYS CD C 13 29.156 0.100 . 1 . . . . 375 LYS CD . 16596 1 121 . 1 1 13 13 LYS CE C 13 42.203 0.100 . 1 . . . . 375 LYS CE . 16596 1 122 . 1 1 13 13 LYS CG C 13 24.756 0.100 . 1 . . . . 375 LYS CG . 16596 1 123 . 1 1 13 13 LYS N N 15 126.419 0.100 . 1 . . . . 375 LYS N . 16596 1 124 . 1 1 14 14 ARG H H 1 8.753 0.020 . 1 . . . . 376 ARG H . 16596 1 125 . 1 1 14 14 ARG HA H 1 4.363 0.020 . 1 . . . . 376 ARG HA . 16596 1 126 . 1 1 14 14 ARG HB2 H 1 1.802 0.020 . 2 . . . . 376 ARG HB2 . 16596 1 127 . 1 1 14 14 ARG HB3 H 1 1.489 0.020 . 2 . . . . 376 ARG HB3 . 16596 1 128 . 1 1 14 14 ARG HD2 H 1 3.158 0.020 . 2 . . . . 376 ARG HD2 . 16596 1 129 . 1 1 14 14 ARG HD3 H 1 2.687 0.020 . 2 . . . . 376 ARG HD3 . 16596 1 130 . 1 1 14 14 ARG HG2 H 1 1.669 0.020 . 2 . . . . 376 ARG HG2 . 16596 1 131 . 1 1 14 14 ARG HG3 H 1 1.489 0.020 . 2 . . . . 376 ARG HG3 . 16596 1 132 . 1 1 14 14 ARG CA C 13 56.293 0.100 . 1 . . . . 376 ARG CA . 16596 1 133 . 1 1 14 14 ARG CB C 13 32.331 0.100 . 1 . . . . 376 ARG CB . 16596 1 134 . 1 1 14 14 ARG CD C 13 44.259 0.100 . 1 . . . . 376 ARG CD . 16596 1 135 . 1 1 14 14 ARG CG C 13 26.170 0.100 . 1 . . . . 376 ARG CG . 16596 1 136 . 1 1 14 14 ARG N N 15 123.397 0.100 . 1 . . . . 376 ARG N . 16596 1 137 . 1 1 15 15 THR H H 1 8.081 0.020 . 1 . . . . 377 THR H . 16596 1 138 . 1 1 15 15 THR HA H 1 4.398 0.020 . 1 . . . . 377 THR HA . 16596 1 139 . 1 1 15 15 THR HB H 1 4.027 0.020 . 1 . . . . 377 THR HB . 16596 1 140 . 1 1 15 15 THR HG21 H 1 1.350 0.020 . 1 . . . . 377 THR HG21 . 16596 1 141 . 1 1 15 15 THR HG22 H 1 1.350 0.020 . 1 . . . . 377 THR HG22 . 16596 1 142 . 1 1 15 15 THR HG23 H 1 1.350 0.020 . 1 . . . . 377 THR HG23 . 16596 1 143 . 1 1 15 15 THR CA C 13 61.533 0.100 . 1 . . . . 377 THR CA . 16596 1 144 . 1 1 15 15 THR CB C 13 70.409 0.100 . 1 . . . . 377 THR CB . 16596 1 145 . 1 1 15 15 THR CG2 C 13 21.805 0.100 . 1 . . . . 377 THR CG2 . 16596 1 146 . 1 1 15 15 THR N N 15 117.600 0.100 . 1 . . . . 377 THR N . 16596 1 147 . 1 1 16 16 SER H H 1 8.614 0.020 . 1 . . . . 378 SER H . 16596 1 148 . 1 1 16 16 SER HA H 1 4.853 0.020 . 1 . . . . 378 SER HA . 16596 1 149 . 1 1 16 16 SER HB2 H 1 3.663 0.020 . 2 . . . . 378 SER HB2 . 16596 1 150 . 1 1 16 16 SER HB3 H 1 3.580 0.020 . 2 . . . . 378 SER HB3 . 16596 1 151 . 1 1 16 16 SER CA C 13 59.098 0.100 . 1 . . . . 378 SER CA . 16596 1 152 . 1 1 16 16 SER CB C 13 63.763 0.100 . 1 . . . . 378 SER CB . 16596 1 153 . 1 1 16 16 SER N N 15 121.120 0.100 . 1 . . . . 378 SER N . 16596 1 154 . 1 1 17 17 CYS H H 1 9.252 0.020 . 1 . . . . 379 CYS H . 16596 1 155 . 1 1 17 17 CYS HA H 1 3.994 0.020 . 1 . . . . 379 CYS HA . 16596 1 156 . 1 1 17 17 CYS HB2 H 1 2.539 0.020 . 2 . . . . 379 CYS HB2 . 16596 1 157 . 1 1 17 17 CYS HB3 H 1 2.163 0.020 . 2 . . . . 379 CYS HB3 . 16596 1 158 . 1 1 17 17 CYS CA C 13 60.962 0.100 . 1 . . . . 379 CYS CA . 16596 1 159 . 1 1 17 17 CYS CB C 13 29.581 0.100 . 1 . . . . 379 CYS CB . 16596 1 160 . 1 1 17 17 CYS N N 15 127.790 0.100 . 1 . . . . 379 CYS N . 16596 1 161 . 1 1 18 18 MET H H 1 8.831 0.020 . 1 . . . . 380 MET H . 16596 1 162 . 1 1 18 18 MET HA H 1 4.212 0.020 . 1 . . . . 380 MET HA . 16596 1 163 . 1 1 18 18 MET HB2 H 1 1.917 0.020 . 2 . . . . 380 MET HB2 . 16596 1 164 . 1 1 18 18 MET HB3 H 1 1.910 0.020 . 2 . . . . 380 MET HB3 . 16596 1 165 . 1 1 18 18 MET HE1 H 1 1.949 0.020 . 1 . . . . 380 MET HE1 . 16596 1 166 . 1 1 18 18 MET HE2 H 1 1.949 0.020 . 1 . . . . 380 MET HE2 . 16596 1 167 . 1 1 18 18 MET HE3 H 1 1.949 0.020 . 1 . . . . 380 MET HE3 . 16596 1 168 . 1 1 18 18 MET HG2 H 1 2.210 0.020 . 2 . . . . 380 MET HG2 . 16596 1 169 . 1 1 18 18 MET HG3 H 1 1.792 0.020 . 2 . . . . 380 MET HG3 . 16596 1 170 . 1 1 18 18 MET CA C 13 58.209 0.100 . 1 . . . . 380 MET CA . 16596 1 171 . 1 1 18 18 MET CB C 13 31.936 0.100 . 1 . . . . 380 MET CB . 16596 1 172 . 1 1 18 18 MET CE C 13 16.887 0.100 . 1 . . . . 380 MET CE . 16596 1 173 . 1 1 18 18 MET CG C 13 30.651 0.100 . 1 . . . . 380 MET CG . 16596 1 174 . 1 1 18 18 MET N N 15 130.017 0.100 . 1 . . . . 380 MET N . 16596 1 175 . 1 1 19 19 TYR H H 1 8.701 0.020 . 1 . . . . 381 TYR H . 16596 1 176 . 1 1 19 19 TYR HA H 1 4.579 0.020 . 1 . . . . 381 TYR HA . 16596 1 177 . 1 1 19 19 TYR HB2 H 1 3.031 0.020 . 2 . . . . 381 TYR HB2 . 16596 1 178 . 1 1 19 19 TYR HB3 H 1 2.936 0.020 . 2 . . . . 381 TYR HB3 . 16596 1 179 . 1 1 19 19 TYR HD1 H 1 7.235 0.020 . 3 . . . . 381 TYR HD1 . 16596 1 180 . 1 1 19 19 TYR HD2 H 1 7.235 0.020 . 3 . . . . 381 TYR HD2 . 16596 1 181 . 1 1 19 19 TYR HE1 H 1 6.827 0.020 . 3 . . . . 381 TYR HE1 . 16596 1 182 . 1 1 19 19 TYR HE2 H 1 6.827 0.020 . 3 . . . . 381 TYR HE2 . 16596 1 183 . 1 1 19 19 TYR CA C 13 58.762 0.100 . 1 . . . . 381 TYR CA . 16596 1 184 . 1 1 19 19 TYR CB C 13 37.595 0.100 . 1 . . . . 381 TYR CB . 16596 1 185 . 1 1 19 19 TYR CD1 C 13 133.153 0.100 . 3 . . . . 381 TYR CD1 . 16596 1 186 . 1 1 19 19 TYR CD2 C 13 133.153 0.100 . 3 . . . . 381 TYR CD2 . 16596 1 187 . 1 1 19 19 TYR CE1 C 13 118.445 0.100 . 3 . . . . 381 TYR CE1 . 16596 1 188 . 1 1 19 19 TYR CE2 C 13 118.445 0.100 . 3 . . . . 381 TYR CE2 . 16596 1 189 . 1 1 19 19 TYR N N 15 120.369 0.100 . 1 . . . . 381 TYR N . 16596 1 190 . 1 1 20 20 GLY H H 1 7.760 0.020 . 1 . . . . 382 GLY H . 16596 1 191 . 1 1 20 20 GLY HA2 H 1 3.710 0.020 . 2 . . . . 382 GLY HA2 . 16596 1 192 . 1 1 20 20 GLY HA3 H 1 4.085 0.020 . 2 . . . . 382 GLY HA3 . 16596 1 193 . 1 1 20 20 GLY CA C 13 47.627 0.100 . 1 . . . . 382 GLY CA . 16596 1 194 . 1 1 20 20 GLY N N 15 107.481 0.100 . 1 . . . . 382 GLY N . 16596 1 195 . 1 1 21 21 ALA H H 1 9.248 0.020 . 1 . . . . 383 ALA H . 16596 1 196 . 1 1 21 21 ALA HA H 1 4.354 0.020 . 1 . . . . 383 ALA HA . 16596 1 197 . 1 1 21 21 ALA HB1 H 1 1.506 0.020 . 1 . . . . 383 ALA HB1 . 16596 1 198 . 1 1 21 21 ALA HB2 H 1 1.506 0.020 . 1 . . . . 383 ALA HB2 . 16596 1 199 . 1 1 21 21 ALA HB3 H 1 1.506 0.020 . 1 . . . . 383 ALA HB3 . 16596 1 200 . 1 1 21 21 ALA CA C 13 53.398 0.100 . 1 . . . . 383 ALA CA . 16596 1 201 . 1 1 21 21 ALA CB C 13 18.808 0.100 . 1 . . . . 383 ALA CB . 16596 1 202 . 1 1 21 21 ALA N N 15 128.449 0.100 . 1 . . . . 383 ALA N . 16596 1 203 . 1 1 22 22 ASN H H 1 8.261 0.020 . 1 . . . . 384 ASN H . 16596 1 204 . 1 1 22 22 ASN HA H 1 4.944 0.020 . 1 . . . . 384 ASN HA . 16596 1 205 . 1 1 22 22 ASN HB2 H 1 3.117 0.020 . 2 . . . . 384 ASN HB2 . 16596 1 206 . 1 1 22 22 ASN HB3 H 1 2.835 0.020 . 2 . . . . 384 ASN HB3 . 16596 1 207 . 1 1 22 22 ASN HD21 H 1 7.766 0.020 . 1 . . . . 384 ASN HD21 . 16596 1 208 . 1 1 22 22 ASN HD22 H 1 7.065 0.020 . 1 . . . . 384 ASN HD22 . 16596 1 209 . 1 1 22 22 ASN CA C 13 52.140 0.100 . 1 . . . . 384 ASN CA . 16596 1 210 . 1 1 22 22 ASN CB C 13 38.940 0.100 . 1 . . . . 384 ASN CB . 16596 1 211 . 1 1 22 22 ASN N N 15 115.516 0.100 . 1 . . . . 384 ASN N . 16596 1 212 . 1 1 22 22 ASN ND2 N 15 113.728 0.100 . 1 . . . . 384 ASN ND2 . 16596 1 213 . 1 1 23 23 CYS H H 1 7.174 0.020 . 1 . . . . 385 CYS H . 16596 1 214 . 1 1 23 23 CYS HA H 1 3.736 0.020 . 1 . . . . 385 CYS HA . 16596 1 215 . 1 1 23 23 CYS HB2 H 1 3.186 0.020 . 1 . . . . 385 CYS HB2 . 16596 1 216 . 1 1 23 23 CYS HB3 H 1 3.186 0.020 . 1 . . . . 385 CYS HB3 . 16596 1 217 . 1 1 23 23 CYS CA C 13 61.867 0.100 . 1 . . . . 385 CYS CA . 16596 1 218 . 1 1 23 23 CYS CB C 13 29.434 0.100 . 1 . . . . 385 CYS CB . 16596 1 219 . 1 1 23 23 CYS N N 15 121.580 0.100 . 1 . . . . 385 CYS N . 16596 1 220 . 1 1 24 24 TYR H H 1 7.680 0.020 . 1 . . . . 386 TYR H . 16596 1 221 . 1 1 24 24 TYR HA H 1 4.858 0.020 . 1 . . . . 386 TYR HA . 16596 1 222 . 1 1 24 24 TYR HB2 H 1 3.033 0.020 . 1 . . . . 386 TYR HB2 . 16596 1 223 . 1 1 24 24 TYR HB3 H 1 3.033 0.020 . 1 . . . . 386 TYR HB3 . 16596 1 224 . 1 1 24 24 TYR HD1 H 1 7.002 0.020 . 3 . . . . 386 TYR HD1 . 16596 1 225 . 1 1 24 24 TYR HD2 H 1 7.002 0.020 . 3 . . . . 386 TYR HD2 . 16596 1 226 . 1 1 24 24 TYR HE1 H 1 6.663 0.020 . 3 . . . . 386 TYR HE1 . 16596 1 227 . 1 1 24 24 TYR HE2 H 1 6.663 0.020 . 3 . . . . 386 TYR HE2 . 16596 1 228 . 1 1 24 24 TYR CA C 13 56.348 0.100 . 1 . . . . 386 TYR CA . 16596 1 229 . 1 1 24 24 TYR CB C 13 38.216 0.100 . 1 . . . . 386 TYR CB . 16596 1 230 . 1 1 24 24 TYR CD1 C 13 133.351 0.100 . 3 . . . . 386 TYR CD1 . 16596 1 231 . 1 1 24 24 TYR CD2 C 13 133.351 0.100 . 3 . . . . 386 TYR CD2 . 16596 1 232 . 1 1 24 24 TYR CE1 C 13 118.274 0.100 . 3 . . . . 386 TYR CE1 . 16596 1 233 . 1 1 24 24 TYR CE2 C 13 118.274 0.100 . 3 . . . . 386 TYR CE2 . 16596 1 234 . 1 1 24 24 TYR N N 15 126.676 0.100 . 1 . . . . 386 TYR N . 16596 1 235 . 1 1 25 25 ARG H H 1 7.988 0.020 . 1 . . . . 387 ARG H . 16596 1 236 . 1 1 25 25 ARG HA H 1 4.054 0.020 . 1 . . . . 387 ARG HA . 16596 1 237 . 1 1 25 25 ARG HB2 H 1 1.422 0.020 . 2 . . . . 387 ARG HB2 . 16596 1 238 . 1 1 25 25 ARG HB3 H 1 1.214 0.020 . 2 . . . . 387 ARG HB3 . 16596 1 239 . 1 1 25 25 ARG HD2 H 1 2.643 0.020 . 2 . . . . 387 ARG HD2 . 16596 1 240 . 1 1 25 25 ARG HD3 H 1 2.553 0.020 . 2 . . . . 387 ARG HD3 . 16596 1 241 . 1 1 25 25 ARG HG2 H 1 1.090 0.020 . 2 . . . . 387 ARG HG2 . 16596 1 242 . 1 1 25 25 ARG HG3 H 1 0.526 0.020 . 2 . . . . 387 ARG HG3 . 16596 1 243 . 1 1 25 25 ARG CA C 13 56.282 0.100 . 1 . . . . 387 ARG CA . 16596 1 244 . 1 1 25 25 ARG CB C 13 29.894 0.100 . 1 . . . . 387 ARG CB . 16596 1 245 . 1 1 25 25 ARG CD C 13 41.450 0.100 . 1 . . . . 387 ARG CD . 16596 1 246 . 1 1 25 25 ARG CG C 13 26.511 0.100 . 1 . . . . 387 ARG CG . 16596 1 247 . 1 1 25 25 ARG N N 15 123.491 0.100 . 1 . . . . 387 ARG N . 16596 1 248 . 1 1 26 26 LYS H H 1 8.951 0.020 . 1 . . . . 388 LYS H . 16596 1 249 . 1 1 26 26 LYS HA H 1 4.635 0.020 . 1 . . . . 388 LYS HA . 16596 1 250 . 1 1 26 26 LYS HB2 H 1 1.972 0.020 . 2 . . . . 388 LYS HB2 . 16596 1 251 . 1 1 26 26 LYS HB3 H 1 1.865 0.020 . 2 . . . . 388 LYS HB3 . 16596 1 252 . 1 1 26 26 LYS HD2 H 1 1.751 0.020 . 2 . . . . 388 LYS HD2 . 16596 1 253 . 1 1 26 26 LYS HD3 H 1 1.711 0.020 . 2 . . . . 388 LYS HD3 . 16596 1 254 . 1 1 26 26 LYS HE2 H 1 3.064 0.020 . 1 . . . . 388 LYS HE2 . 16596 1 255 . 1 1 26 26 LYS HE3 H 1 3.064 0.020 . 1 . . . . 388 LYS HE3 . 16596 1 256 . 1 1 26 26 LYS HG2 H 1 1.533 0.020 . 2 . . . . 388 LYS HG2 . 16596 1 257 . 1 1 26 26 LYS HG3 H 1 1.488 0.020 . 2 . . . . 388 LYS HG3 . 16596 1 258 . 1 1 26 26 LYS CA C 13 55.605 0.100 . 1 . . . . 388 LYS CA . 16596 1 259 . 1 1 26 26 LYS CB C 13 34.387 0.100 . 1 . . . . 388 LYS CB . 16596 1 260 . 1 1 26 26 LYS CD C 13 28.900 0.100 . 1 . . . . 388 LYS CD . 16596 1 261 . 1 1 26 26 LYS CE C 13 42.264 0.100 . 1 . . . . 388 LYS CE . 16596 1 262 . 1 1 26 26 LYS CG C 13 24.614 0.100 . 1 . . . . 388 LYS CG . 16596 1 263 . 1 1 26 26 LYS N N 15 118.569 0.100 . 1 . . . . 388 LYS N . 16596 1 264 . 1 1 27 27 ASN H H 1 8.400 0.020 . 1 . . . . 389 ASN H . 16596 1 265 . 1 1 27 27 ASN HA H 1 4.950 0.020 . 1 . . . . 389 ASN HA . 16596 1 266 . 1 1 27 27 ASN HB2 H 1 2.987 0.020 . 1 . . . . 389 ASN HB2 . 16596 1 267 . 1 1 27 27 ASN HB3 H 1 2.987 0.020 . 1 . . . . 389 ASN HB3 . 16596 1 268 . 1 1 27 27 ASN HD21 H 1 8.172 0.020 . 1 . . . . 389 ASN HD21 . 16596 1 269 . 1 1 27 27 ASN HD22 H 1 7.246 0.020 . 1 . . . . 389 ASN HD22 . 16596 1 270 . 1 1 27 27 ASN CA C 13 51.827 0.100 . 1 . . . . 389 ASN CA . 16596 1 271 . 1 1 27 27 ASN CB C 13 39.171 0.100 . 1 . . . . 389 ASN CB . 16596 1 272 . 1 1 27 27 ASN N N 15 122.702 0.100 . 1 . . . . 389 ASN N . 16596 1 273 . 1 1 27 27 ASN ND2 N 15 115.482 0.100 . 1 . . . . 389 ASN ND2 . 16596 1 274 . 1 1 28 28 PRO HA H 1 4.595 0.020 . 1 . . . . 390 PRO HA . 16596 1 275 . 1 1 28 28 PRO HB2 H 1 2.548 0.020 . 2 . . . . 390 PRO HB2 . 16596 1 276 . 1 1 28 28 PRO HB3 H 1 2.091 0.020 . 2 . . . . 390 PRO HB3 . 16596 1 277 . 1 1 28 28 PRO HD2 H 1 4.200 0.020 . 2 . . . . 390 PRO HD2 . 16596 1 278 . 1 1 28 28 PRO HD3 H 1 4.022 0.020 . 2 . . . . 390 PRO HD3 . 16596 1 279 . 1 1 28 28 PRO HG2 H 1 2.226 0.020 . 2 . . . . 390 PRO HG2 . 16596 1 280 . 1 1 28 28 PRO HG3 H 1 2.182 0.020 . 2 . . . . 390 PRO HG3 . 16596 1 281 . 1 1 28 28 PRO CA C 13 65.632 0.100 . 1 . . . . 390 PRO CA . 16596 1 282 . 1 1 28 28 PRO CB C 13 32.574 0.100 . 1 . . . . 390 PRO CB . 16596 1 283 . 1 1 28 28 PRO CD C 13 51.307 0.100 . 1 . . . . 390 PRO CD . 16596 1 284 . 1 1 28 28 PRO CG C 13 27.713 0.100 . 1 . . . . 390 PRO CG . 16596 1 285 . 1 1 29 29 VAL H H 1 8.337 0.020 . 1 . . . . 391 VAL H . 16596 1 286 . 1 1 29 29 VAL HA H 1 3.818 0.020 . 1 . . . . 391 VAL HA . 16596 1 287 . 1 1 29 29 VAL HB H 1 2.060 0.020 . 1 . . . . 391 VAL HB . 16596 1 288 . 1 1 29 29 VAL HG11 H 1 1.091 0.020 . 2 . . . . 391 VAL HG11 . 16596 1 289 . 1 1 29 29 VAL HG12 H 1 1.091 0.020 . 2 . . . . 391 VAL HG12 . 16596 1 290 . 1 1 29 29 VAL HG13 H 1 1.091 0.020 . 2 . . . . 391 VAL HG13 . 16596 1 291 . 1 1 29 29 VAL HG21 H 1 0.945 0.020 . 2 . . . . 391 VAL HG21 . 16596 1 292 . 1 1 29 29 VAL HG22 H 1 0.945 0.020 . 2 . . . . 391 VAL HG22 . 16596 1 293 . 1 1 29 29 VAL HG23 H 1 0.945 0.020 . 2 . . . . 391 VAL HG23 . 16596 1 294 . 1 1 29 29 VAL CA C 13 65.608 0.100 . 1 . . . . 391 VAL CA . 16596 1 295 . 1 1 29 29 VAL CB C 13 31.546 0.100 . 1 . . . . 391 VAL CB . 16596 1 296 . 1 1 29 29 VAL CG1 C 13 22.609 0.100 . 2 . . . . 391 VAL CG1 . 16596 1 297 . 1 1 29 29 VAL CG2 C 13 21.315 0.100 . 2 . . . . 391 VAL CG2 . 16596 1 298 . 1 1 29 29 VAL N N 15 117.431 0.100 . 1 . . . . 391 VAL N . 16596 1 299 . 1 1 30 30 HIS H H 1 8.037 0.020 . 1 . . . . 392 HIS H . 16596 1 300 . 1 1 30 30 HIS HA H 1 4.565 0.020 . 1 . . . . 392 HIS HA . 16596 1 301 . 1 1 30 30 HIS HB2 H 1 3.278 0.020 . 2 . . . . 392 HIS HB2 . 16596 1 302 . 1 1 30 30 HIS HB3 H 1 3.117 0.020 . 2 . . . . 392 HIS HB3 . 16596 1 303 . 1 1 30 30 HIS HD2 H 1 5.365 0.020 . 1 . . . . 392 HIS HD2 . 16596 1 304 . 1 1 30 30 HIS HE1 H 1 7.590 0.020 . 1 . . . . 392 HIS HE1 . 16596 1 305 . 1 1 30 30 HIS CA C 13 60.297 0.100 . 1 . . . . 392 HIS CA . 16596 1 306 . 1 1 30 30 HIS CB C 13 27.700 0.100 . 1 . . . . 392 HIS CB . 16596 1 307 . 1 1 30 30 HIS CD2 C 13 126.955 0.100 . 1 . . . . 392 HIS CD2 . 16596 1 308 . 1 1 30 30 HIS CE1 C 13 140.050 0.100 . 1 . . . . 392 HIS CE1 . 16596 1 309 . 1 1 30 30 HIS N N 15 120.267 0.100 . 1 . . . . 392 HIS N . 16596 1 310 . 1 1 31 31 PHE H H 1 7.059 0.020 . 1 . . . . 393 PHE H . 16596 1 311 . 1 1 31 31 PHE HA H 1 4.465 0.020 . 1 . . . . 393 PHE HA . 16596 1 312 . 1 1 31 31 PHE HB2 H 1 3.451 0.020 . 2 . . . . 393 PHE HB2 . 16596 1 313 . 1 1 31 31 PHE HB3 H 1 3.004 0.020 . 2 . . . . 393 PHE HB3 . 16596 1 314 . 1 1 31 31 PHE HD1 H 1 7.257 0.020 . 3 . . . . 393 PHE HD1 . 16596 1 315 . 1 1 31 31 PHE HD2 H 1 7.257 0.020 . 3 . . . . 393 PHE HD2 . 16596 1 316 . 1 1 31 31 PHE HE1 H 1 6.872 0.020 . 3 . . . . 393 PHE HE1 . 16596 1 317 . 1 1 31 31 PHE HE2 H 1 6.872 0.020 . 3 . . . . 393 PHE HE2 . 16596 1 318 . 1 1 31 31 PHE HZ H 1 7.294 0.020 . 1 . . . . 393 PHE HZ . 16596 1 319 . 1 1 31 31 PHE CA C 13 59.951 0.100 . 1 . . . . 393 PHE CA . 16596 1 320 . 1 1 31 31 PHE CB C 13 38.577 0.100 . 1 . . . . 393 PHE CB . 16596 1 321 . 1 1 31 31 PHE CD1 C 13 131.674 0.100 . 3 . . . . 393 PHE CD1 . 16596 1 322 . 1 1 31 31 PHE CD2 C 13 131.674 0.100 . 3 . . . . 393 PHE CD2 . 16596 1 323 . 1 1 31 31 PHE CE1 C 13 131.277 0.100 . 3 . . . . 393 PHE CE1 . 16596 1 324 . 1 1 31 31 PHE CE2 C 13 131.277 0.100 . 3 . . . . 393 PHE CE2 . 16596 1 325 . 1 1 31 31 PHE CZ C 13 131.136 0.100 . 1 . . . . 393 PHE CZ . 16596 1 326 . 1 1 31 31 PHE N N 15 114.802 0.100 . 1 . . . . 393 PHE N . 16596 1 327 . 1 1 32 32 GLN H H 1 7.671 0.020 . 1 . . . . 394 GLN H . 16596 1 328 . 1 1 32 32 GLN HA H 1 4.261 0.020 . 1 . . . . 394 GLN HA . 16596 1 329 . 1 1 32 32 GLN HB2 H 1 2.152 0.020 . 2 . . . . 394 GLN HB2 . 16596 1 330 . 1 1 32 32 GLN HB3 H 1 2.034 0.020 . 2 . . . . 394 GLN HB3 . 16596 1 331 . 1 1 32 32 GLN HE21 H 1 7.441 0.020 . 1 . . . . 394 GLN HE21 . 16596 1 332 . 1 1 32 32 GLN HE22 H 1 6.837 0.020 . 1 . . . . 394 GLN HE22 . 16596 1 333 . 1 1 32 32 GLN HG2 H 1 2.498 0.020 . 2 . . . . 394 GLN HG2 . 16596 1 334 . 1 1 32 32 GLN HG3 H 1 2.326 0.020 . 2 . . . . 394 GLN HG3 . 16596 1 335 . 1 1 32 32 GLN CA C 13 57.393 0.100 . 1 . . . . 394 GLN CA . 16596 1 336 . 1 1 32 32 GLN CB C 13 28.710 0.100 . 1 . . . . 394 GLN CB . 16596 1 337 . 1 1 32 32 GLN CG C 13 33.722 0.100 . 1 . . . . 394 GLN CG . 16596 1 338 . 1 1 32 32 GLN N N 15 117.129 0.100 . 1 . . . . 394 GLN N . 16596 1 339 . 1 1 32 32 GLN NE2 N 15 111.046 0.100 . 1 . . . . 394 GLN NE2 . 16596 1 340 . 1 1 33 33 HIS H H 1 7.581 0.020 . 1 . . . . 395 HIS H . 16596 1 341 . 1 1 33 33 HIS HA H 1 4.498 0.020 . 1 . . . . 395 HIS HA . 16596 1 342 . 1 1 33 33 HIS HB2 H 1 3.016 0.020 . 2 . . . . 395 HIS HB2 . 16596 1 343 . 1 1 33 33 HIS HB3 H 1 2.794 0.020 . 2 . . . . 395 HIS HB3 . 16596 1 344 . 1 1 33 33 HIS HD2 H 1 7.063 0.020 . 1 . . . . 395 HIS HD2 . 16596 1 345 . 1 1 33 33 HIS HE1 H 1 8.396 0.020 . 1 . . . . 395 HIS HE1 . 16596 1 346 . 1 1 33 33 HIS CA C 13 56.467 0.100 . 1 . . . . 395 HIS CA . 16596 1 347 . 1 1 33 33 HIS CB C 13 31.398 0.100 . 1 . . . . 395 HIS CB . 16596 1 348 . 1 1 33 33 HIS CD2 C 13 119.241 0.100 . 1 . . . . 395 HIS CD2 . 16596 1 349 . 1 1 33 33 HIS CE1 C 13 137.197 0.100 . 1 . . . . 395 HIS CE1 . 16596 1 350 . 1 1 33 33 HIS N N 15 115.481 0.100 . 1 . . . . 395 HIS N . 16596 1 351 . 1 1 34 34 PHE H H 1 8.044 0.020 . 1 . . . . 396 PHE H . 16596 1 352 . 1 1 34 34 PHE HA H 1 5.398 0.020 . 1 . . . . 396 PHE HA . 16596 1 353 . 1 1 34 34 PHE HB2 H 1 2.534 0.020 . 2 . . . . 396 PHE HB2 . 16596 1 354 . 1 1 34 34 PHE HB3 H 1 2.074 0.020 . 2 . . . . 396 PHE HB3 . 16596 1 355 . 1 1 34 34 PHE HD1 H 1 7.145 0.020 . 3 . . . . 396 PHE HD1 . 16596 1 356 . 1 1 34 34 PHE HD2 H 1 7.145 0.020 . 3 . . . . 396 PHE HD2 . 16596 1 357 . 1 1 34 34 PHE HE1 H 1 7.456 0.020 . 3 . . . . 396 PHE HE1 . 16596 1 358 . 1 1 34 34 PHE HE2 H 1 7.456 0.020 . 3 . . . . 396 PHE HE2 . 16596 1 359 . 1 1 34 34 PHE HZ H 1 7.375 0.020 . 1 . . . . 396 PHE HZ . 16596 1 360 . 1 1 34 34 PHE CA C 13 56.318 0.100 . 1 . . . . 396 PHE CA . 16596 1 361 . 1 1 34 34 PHE CB C 13 41.617 0.100 . 1 . . . . 396 PHE CB . 16596 1 362 . 1 1 34 34 PHE CD1 C 13 132.071 0.100 . 3 . . . . 396 PHE CD1 . 16596 1 363 . 1 1 34 34 PHE CD2 C 13 132.071 0.100 . 3 . . . . 396 PHE CD2 . 16596 1 364 . 1 1 34 34 PHE CE1 C 13 131.413 0.100 . 3 . . . . 396 PHE CE1 . 16596 1 365 . 1 1 34 34 PHE CE2 C 13 131.413 0.100 . 3 . . . . 396 PHE CE2 . 16596 1 366 . 1 1 34 34 PHE CZ C 13 130.037 0.100 . 1 . . . . 396 PHE CZ . 16596 1 367 . 1 1 34 34 PHE N N 15 117.547 0.100 . 1 . . . . 396 PHE N . 16596 1 368 . 1 1 35 35 SER H H 1 8.603 0.020 . 1 . . . . 397 SER H . 16596 1 369 . 1 1 35 35 SER HA H 1 4.769 0.020 . 1 . . . . 397 SER HA . 16596 1 370 . 1 1 35 35 SER HB2 H 1 3.957 0.020 . 2 . . . . 397 SER HB2 . 16596 1 371 . 1 1 35 35 SER HB3 H 1 3.721 0.020 . 2 . . . . 397 SER HB3 . 16596 1 372 . 1 1 35 35 SER CA C 13 56.350 0.100 . 1 . . . . 397 SER CA . 16596 1 373 . 1 1 35 35 SER CB C 13 65.912 0.100 . 1 . . . . 397 SER CB . 16596 1 374 . 1 1 35 35 SER N N 15 114.732 0.100 . 1 . . . . 397 SER N . 16596 1 375 . 1 1 36 36 HIS H H 1 9.538 0.020 . 1 . . . . 398 HIS H . 16596 1 376 . 1 1 36 36 HIS HA H 1 4.572 0.020 . 1 . . . . 398 HIS HA . 16596 1 377 . 1 1 36 36 HIS HB2 H 1 3.316 0.020 . 2 . . . . 398 HIS HB2 . 16596 1 378 . 1 1 36 36 HIS HB3 H 1 2.738 0.020 . 2 . . . . 398 HIS HB3 . 16596 1 379 . 1 1 36 36 HIS HD2 H 1 7.272 0.020 . 1 . . . . 398 HIS HD2 . 16596 1 380 . 1 1 36 36 HIS HE1 H 1 6.923 0.020 . 1 . . . . 398 HIS HE1 . 16596 1 381 . 1 1 36 36 HIS CA C 13 56.432 0.100 . 1 . . . . 398 HIS CA . 16596 1 382 . 1 1 36 36 HIS CB C 13 29.935 0.100 . 1 . . . . 398 HIS CB . 16596 1 383 . 1 1 36 36 HIS CD2 C 13 126.313 0.100 . 1 . . . . 398 HIS CD2 . 16596 1 384 . 1 1 36 36 HIS CE1 C 13 138.078 0.100 . 1 . . . . 398 HIS CE1 . 16596 1 385 . 1 1 36 36 HIS N N 15 120.612 0.100 . 1 . . . . 398 HIS N . 16596 1 386 . 1 1 37 37 PRO HA H 1 3.457 0.020 . 1 . . . . 399 PRO HA . 16596 1 387 . 1 1 37 37 PRO HB2 H 1 2.172 0.020 . 2 . . . . 399 PRO HB2 . 16596 1 388 . 1 1 37 37 PRO HB3 H 1 1.779 0.020 . 2 . . . . 399 PRO HB3 . 16596 1 389 . 1 1 37 37 PRO HD2 H 1 3.439 0.020 . 2 . . . . 399 PRO HD2 . 16596 1 390 . 1 1 37 37 PRO HD3 H 1 2.976 0.020 . 2 . . . . 399 PRO HD3 . 16596 1 391 . 1 1 37 37 PRO HG2 H 1 1.903 0.020 . 2 . . . . 399 PRO HG2 . 16596 1 392 . 1 1 37 37 PRO HG3 H 1 1.627 0.020 . 2 . . . . 399 PRO HG3 . 16596 1 393 . 1 1 37 37 PRO CA C 13 64.278 0.100 . 1 . . . . 399 PRO CA . 16596 1 394 . 1 1 37 37 PRO CB C 13 30.979 0.100 . 1 . . . . 399 PRO CB . 16596 1 395 . 1 1 37 37 PRO CD C 13 49.319 0.100 . 1 . . . . 399 PRO CD . 16596 1 396 . 1 1 37 37 PRO CG C 13 27.515 0.100 . 1 . . . . 399 PRO CG . 16596 1 397 . 1 1 38 38 GLY H H 1 8.832 0.020 . 1 . . . . 400 GLY H . 16596 1 398 . 1 1 38 38 GLY HA2 H 1 3.593 0.020 . 2 . . . . 400 GLY HA2 . 16596 1 399 . 1 1 38 38 GLY HA3 H 1 4.522 0.020 . 2 . . . . 400 GLY HA3 . 16596 1 400 . 1 1 38 38 GLY CA C 13 44.843 0.100 . 1 . . . . 400 GLY CA . 16596 1 401 . 1 1 38 38 GLY N N 15 115.162 0.100 . 1 . . . . 400 GLY N . 16596 1 402 . 1 1 39 39 ASP H H 1 8.505 0.020 . 1 . . . . 401 ASP H . 16596 1 403 . 1 1 39 39 ASP HA H 1 4.938 0.020 . 1 . . . . 401 ASP HA . 16596 1 404 . 1 1 39 39 ASP HB2 H 1 3.202 0.020 . 2 . . . . 401 ASP HB2 . 16596 1 405 . 1 1 39 39 ASP HB3 H 1 3.003 0.020 . 2 . . . . 401 ASP HB3 . 16596 1 406 . 1 1 39 39 ASP CA C 13 54.320 0.100 . 1 . . . . 401 ASP CA . 16596 1 407 . 1 1 39 39 ASP CB C 13 41.893 0.100 . 1 . . . . 401 ASP CB . 16596 1 408 . 1 1 39 39 ASP N N 15 121.905 0.100 . 1 . . . . 401 ASP N . 16596 1 409 . 1 1 40 40 SER H H 1 9.378 0.020 . 1 . . . . 402 SER H . 16596 1 410 . 1 1 40 40 SER HA H 1 4.281 0.020 . 1 . . . . 402 SER HA . 16596 1 411 . 1 1 40 40 SER HB2 H 1 4.050 0.020 . 1 . . . . 402 SER HB2 . 16596 1 412 . 1 1 40 40 SER HB3 H 1 4.050 0.020 . 1 . . . . 402 SER HB3 . 16596 1 413 . 1 1 40 40 SER CA C 13 61.078 0.100 . 1 . . . . 402 SER CA . 16596 1 414 . 1 1 40 40 SER CB C 13 62.829 0.100 . 1 . . . . 402 SER CB . 16596 1 415 . 1 1 40 40 SER N N 15 119.493 0.100 . 1 . . . . 402 SER N . 16596 1 416 . 1 1 41 41 ASP H H 1 8.924 0.020 . 1 . . . . 403 ASP H . 16596 1 417 . 1 1 41 41 ASP HA H 1 4.697 0.020 . 1 . . . . 403 ASP HA . 16596 1 418 . 1 1 41 41 ASP HB2 H 1 3.063 0.020 . 2 . . . . 403 ASP HB2 . 16596 1 419 . 1 1 41 41 ASP HB3 H 1 2.668 0.020 . 2 . . . . 403 ASP HB3 . 16596 1 420 . 1 1 41 41 ASP CA C 13 52.287 0.100 . 1 . . . . 403 ASP CA . 16596 1 421 . 1 1 41 41 ASP CB C 13 39.077 0.100 . 1 . . . . 403 ASP CB . 16596 1 422 . 1 1 41 41 ASP N N 15 116.599 0.100 . 1 . . . . 403 ASP N . 16596 1 423 . 1 1 42 42 TYR H H 1 7.427 0.020 . 1 . . . . 404 TYR H . 16596 1 424 . 1 1 42 42 TYR HA H 1 4.452 0.020 . 1 . . . . 404 TYR HA . 16596 1 425 . 1 1 42 42 TYR HB2 H 1 3.073 0.020 . 2 . . . . 404 TYR HB2 . 16596 1 426 . 1 1 42 42 TYR HB3 H 1 2.949 0.020 . 2 . . . . 404 TYR HB3 . 16596 1 427 . 1 1 42 42 TYR HD1 H 1 7.067 0.020 . 3 . . . . 404 TYR HD1 . 16596 1 428 . 1 1 42 42 TYR HD2 H 1 7.067 0.020 . 3 . . . . 404 TYR HD2 . 16596 1 429 . 1 1 42 42 TYR HE1 H 1 6.872 0.020 . 3 . . . . 404 TYR HE1 . 16596 1 430 . 1 1 42 42 TYR HE2 H 1 6.872 0.020 . 3 . . . . 404 TYR HE2 . 16596 1 431 . 1 1 42 42 TYR CA C 13 59.218 0.100 . 1 . . . . 404 TYR CA . 16596 1 432 . 1 1 42 42 TYR CB C 13 39.543 0.100 . 1 . . . . 404 TYR CB . 16596 1 433 . 1 1 42 42 TYR CD1 C 13 133.560 0.100 . 3 . . . . 404 TYR CD1 . 16596 1 434 . 1 1 42 42 TYR CD2 C 13 133.560 0.100 . 3 . . . . 404 TYR CD2 . 16596 1 435 . 1 1 42 42 TYR CE1 C 13 117.979 0.100 . 3 . . . . 404 TYR CE1 . 16596 1 436 . 1 1 42 42 TYR CE2 C 13 117.979 0.100 . 3 . . . . 404 TYR CE2 . 16596 1 437 . 1 1 42 42 TYR N N 15 122.560 0.100 . 1 . . . . 404 TYR N . 16596 1 438 . 1 1 43 43 GLY H H 1 7.715 0.020 . 1 . . . . 405 GLY H . 16596 1 439 . 1 1 43 43 GLY HA2 H 1 3.743 0.020 . 2 . . . . 405 GLY HA2 . 16596 1 440 . 1 1 43 43 GLY HA3 H 1 3.704 0.020 . 2 . . . . 405 GLY HA3 . 16596 1 441 . 1 1 43 43 GLY CA C 13 45.100 0.100 . 1 . . . . 405 GLY CA . 16596 1 442 . 1 1 43 43 GLY N N 15 114.997 0.100 . 1 . . . . 405 GLY N . 16596 1 443 . 1 1 44 44 GLY H H 1 7.088 0.020 . 1 . . . . 406 GLY H . 16596 1 444 . 1 1 44 44 GLY HA2 H 1 3.887 0.020 . 1 . . . . 406 GLY HA2 . 16596 1 445 . 1 1 44 44 GLY HA3 H 1 3.887 0.020 . 1 . . . . 406 GLY HA3 . 16596 1 446 . 1 1 44 44 GLY CA C 13 45.011 0.100 . 1 . . . . 406 GLY CA . 16596 1 447 . 1 1 44 44 GLY N N 15 107.744 0.100 . 1 . . . . 406 GLY N . 16596 1 448 . 1 1 45 45 VAL H H 1 8.064 0.020 . 1 . . . . 407 VAL H . 16596 1 449 . 1 1 45 45 VAL HA H 1 4.147 0.020 . 1 . . . . 407 VAL HA . 16596 1 450 . 1 1 45 45 VAL HB H 1 2.084 0.020 . 1 . . . . 407 VAL HB . 16596 1 451 . 1 1 45 45 VAL HG11 H 1 0.957 0.020 . 2 . . . . 407 VAL HG11 . 16596 1 452 . 1 1 45 45 VAL HG12 H 1 0.957 0.020 . 2 . . . . 407 VAL HG12 . 16596 1 453 . 1 1 45 45 VAL HG13 H 1 0.957 0.020 . 2 . . . . 407 VAL HG13 . 16596 1 454 . 1 1 45 45 VAL HG21 H 1 0.955 0.020 . 2 . . . . 407 VAL HG21 . 16596 1 455 . 1 1 45 45 VAL HG22 H 1 0.955 0.020 . 2 . . . . 407 VAL HG22 . 16596 1 456 . 1 1 45 45 VAL HG23 H 1 0.955 0.020 . 2 . . . . 407 VAL HG23 . 16596 1 457 . 1 1 45 45 VAL CA C 13 62.222 0.100 . 1 . . . . 407 VAL CA . 16596 1 458 . 1 1 45 45 VAL CB C 13 32.899 0.100 . 1 . . . . 407 VAL CB . 16596 1 459 . 1 1 45 45 VAL CG1 C 13 21.296 0.100 . 2 . . . . 407 VAL CG1 . 16596 1 460 . 1 1 45 45 VAL CG2 C 13 20.442 0.100 . 2 . . . . 407 VAL CG2 . 16596 1 461 . 1 1 45 45 VAL N N 15 119.029 0.100 . 1 . . . . 407 VAL N . 16596 1 462 . 1 1 46 46 GLN H H 1 8.506 0.020 . 1 . . . . 408 GLN H . 16596 1 463 . 1 1 46 46 GLN HA H 1 4.433 0.020 . 1 . . . . 408 GLN HA . 16596 1 464 . 1 1 46 46 GLN HB2 H 1 2.086 0.020 . 2 . . . . 408 GLN HB2 . 16596 1 465 . 1 1 46 46 GLN HB3 H 1 1.984 0.020 . 2 . . . . 408 GLN HB3 . 16596 1 466 . 1 1 46 46 GLN HE21 H 1 7.524 0.020 . 1 . . . . 408 GLN HE21 . 16596 1 467 . 1 1 46 46 GLN HE22 H 1 6.866 0.020 . 1 . . . . 408 GLN HE22 . 16596 1 468 . 1 1 46 46 GLN HG2 H 1 2.367 0.020 . 1 . . . . 408 GLN HG2 . 16596 1 469 . 1 1 46 46 GLN HG3 H 1 2.367 0.020 . 1 . . . . 408 GLN HG3 . 16596 1 470 . 1 1 46 46 GLN CA C 13 55.631 0.100 . 1 . . . . 408 GLN CA . 16596 1 471 . 1 1 46 46 GLN CB C 13 29.682 0.100 . 1 . . . . 408 GLN CB . 16596 1 472 . 1 1 46 46 GLN CG C 13 33.819 0.100 . 1 . . . . 408 GLN CG . 16596 1 473 . 1 1 46 46 GLN N N 15 124.737 0.100 . 1 . . . . 408 GLN N . 16596 1 474 . 1 1 46 46 GLN NE2 N 15 112.452 0.100 . 1 . . . . 408 GLN NE2 . 16596 1 475 . 1 1 47 47 ILE H H 1 8.330 0.020 . 1 . . . . 409 ILE H . 16596 1 476 . 1 1 47 47 ILE HA H 1 4.237 0.020 . 1 . . . . 409 ILE HA . 16596 1 477 . 1 1 47 47 ILE HB H 1 1.865 0.020 . 1 . . . . 409 ILE HB . 16596 1 478 . 1 1 47 47 ILE HD11 H 1 0.869 0.020 . 1 . . . . 409 ILE HD11 . 16596 1 479 . 1 1 47 47 ILE HD12 H 1 0.869 0.020 . 1 . . . . 409 ILE HD12 . 16596 1 480 . 1 1 47 47 ILE HD13 H 1 0.869 0.020 . 1 . . . . 409 ILE HD13 . 16596 1 481 . 1 1 47 47 ILE HG12 H 1 1.490 0.020 . 2 . . . . 409 ILE HG12 . 16596 1 482 . 1 1 47 47 ILE HG13 H 1 1.207 0.020 . 2 . . . . 409 ILE HG13 . 16596 1 483 . 1 1 47 47 ILE HG21 H 1 0.911 0.020 . 1 . . . . 409 ILE HG21 . 16596 1 484 . 1 1 47 47 ILE HG22 H 1 0.911 0.020 . 1 . . . . 409 ILE HG22 . 16596 1 485 . 1 1 47 47 ILE HG23 H 1 0.911 0.020 . 1 . . . . 409 ILE HG23 . 16596 1 486 . 1 1 47 47 ILE CA C 13 60.885 0.100 . 1 . . . . 409 ILE CA . 16596 1 487 . 1 1 47 47 ILE CB C 13 38.690 0.100 . 1 . . . . 409 ILE CB . 16596 1 488 . 1 1 47 47 ILE CD1 C 13 12.784 0.100 . 1 . . . . 409 ILE CD1 . 16596 1 489 . 1 1 47 47 ILE CG1 C 13 27.221 0.100 . 1 . . . . 409 ILE CG1 . 16596 1 490 . 1 1 47 47 ILE CG2 C 13 17.515 0.100 . 1 . . . . 409 ILE CG2 . 16596 1 491 . 1 1 47 47 ILE N N 15 123.582 0.100 . 1 . . . . 409 ILE N . 16596 1 492 . 1 1 48 48 VAL H H 1 8.298 0.020 . 1 . . . . 410 VAL H . 16596 1 493 . 1 1 48 48 VAL HA H 1 4.183 0.020 . 1 . . . . 410 VAL HA . 16596 1 494 . 1 1 48 48 VAL HB H 1 2.087 0.020 . 1 . . . . 410 VAL HB . 16596 1 495 . 1 1 48 48 VAL HG11 H 1 0.978 0.020 . 2 . . . . 410 VAL HG11 . 16596 1 496 . 1 1 48 48 VAL HG12 H 1 0.978 0.020 . 2 . . . . 410 VAL HG12 . 16596 1 497 . 1 1 48 48 VAL HG13 H 1 0.978 0.020 . 2 . . . . 410 VAL HG13 . 16596 1 498 . 1 1 48 48 VAL HG21 H 1 0.975 0.020 . 2 . . . . 410 VAL HG21 . 16596 1 499 . 1 1 48 48 VAL HG22 H 1 0.975 0.020 . 2 . . . . 410 VAL HG22 . 16596 1 500 . 1 1 48 48 VAL HG23 H 1 0.975 0.020 . 2 . . . . 410 VAL HG23 . 16596 1 501 . 1 1 48 48 VAL CA C 13 62.351 0.100 . 1 . . . . 410 VAL CA . 16596 1 502 . 1 1 48 48 VAL CB C 13 32.841 0.100 . 1 . . . . 410 VAL CB . 16596 1 503 . 1 1 48 48 VAL CG1 C 13 21.268 0.100 . 2 . . . . 410 VAL CG1 . 16596 1 504 . 1 1 48 48 VAL CG2 C 13 20.722 0.100 . 2 . . . . 410 VAL CG2 . 16596 1 505 . 1 1 48 48 VAL N N 15 125.073 0.100 . 1 . . . . 410 VAL N . 16596 1 506 . 1 1 49 49 GLY H H 1 8.609 0.020 . 1 . . . . 411 GLY H . 16596 1 507 . 1 1 49 49 GLY HA2 H 1 4.032 0.020 . 2 . . . . 411 GLY HA2 . 16596 1 508 . 1 1 49 49 GLY HA3 H 1 4.008 0.020 . 2 . . . . 411 GLY HA3 . 16596 1 509 . 1 1 49 49 GLY CA C 13 45.281 0.100 . 1 . . . . 411 GLY CA . 16596 1 510 . 1 1 49 49 GLY N N 15 113.133 0.100 . 1 . . . . 411 GLY N . 16596 1 511 . 1 1 50 50 GLN H H 1 8.317 0.020 . 1 . . . . 412 GLN H . 16596 1 512 . 1 1 50 50 GLN HA H 1 4.403 0.020 . 1 . . . . 412 GLN HA . 16596 1 513 . 1 1 50 50 GLN HB2 H 1 2.149 0.020 . 1 . . . . 412 GLN HB2 . 16596 1 514 . 1 1 50 50 GLN HB3 H 1 2.149 0.020 . 1 . . . . 412 GLN HB3 . 16596 1 515 . 1 1 50 50 GLN HE21 H 1 7.606 0.020 . 1 . . . . 412 GLN HE21 . 16596 1 516 . 1 1 50 50 GLN HE22 H 1 6.888 0.020 . 1 . . . . 412 GLN HE22 . 16596 1 517 . 1 1 50 50 GLN HG2 H 1 2.367 0.020 . 1 . . . . 412 GLN HG2 . 16596 1 518 . 1 1 50 50 GLN HG3 H 1 2.367 0.020 . 1 . . . . 412 GLN HG3 . 16596 1 519 . 1 1 50 50 GLN CA C 13 55.872 0.100 . 1 . . . . 412 GLN CA . 16596 1 520 . 1 1 50 50 GLN CB C 13 29.678 0.100 . 1 . . . . 412 GLN CB . 16596 1 521 . 1 1 50 50 GLN CG C 13 33.880 0.100 . 1 . . . . 412 GLN CG . 16596 1 522 . 1 1 50 50 GLN N N 15 119.972 0.100 . 1 . . . . 412 GLN N . 16596 1 523 . 1 1 50 50 GLN NE2 N 15 112.535 0.100 . 1 . . . . 412 GLN NE2 . 16596 1 524 . 1 1 51 51 ASP H H 1 8.533 0.020 . 1 . . . . 413 ASP H . 16596 1 525 . 1 1 51 51 ASP HA H 1 4.646 0.020 . 1 . . . . 413 ASP HA . 16596 1 526 . 1 1 51 51 ASP HB2 H 1 2.774 0.020 . 2 . . . . 413 ASP HB2 . 16596 1 527 . 1 1 51 51 ASP HB3 H 1 2.644 0.020 . 2 . . . . 413 ASP HB3 . 16596 1 528 . 1 1 51 51 ASP CA C 13 54.459 0.100 . 1 . . . . 413 ASP CA . 16596 1 529 . 1 1 51 51 ASP CB C 13 41.215 0.100 . 1 . . . . 413 ASP CB . 16596 1 530 . 1 1 51 51 ASP N N 15 121.378 0.100 . 1 . . . . 413 ASP N . 16596 1 531 . 1 1 52 52 GLU H H 1 8.457 0.020 . 1 . . . . 414 GLU H . 16596 1 532 . 1 1 52 52 GLU HA H 1 4.392 0.020 . 1 . . . . 414 GLU HA . 16596 1 533 . 1 1 52 52 GLU HB2 H 1 2.138 0.020 . 2 . . . . 414 GLU HB2 . 16596 1 534 . 1 1 52 52 GLU HB3 H 1 1.987 0.020 . 2 . . . . 414 GLU HB3 . 16596 1 535 . 1 1 52 52 GLU HG2 H 1 2.285 0.020 . 1 . . . . 414 GLU HG2 . 16596 1 536 . 1 1 52 52 GLU HG3 H 1 2.285 0.020 . 1 . . . . 414 GLU HG3 . 16596 1 537 . 1 1 52 52 GLU CA C 13 56.700 0.100 . 1 . . . . 414 GLU CA . 16596 1 538 . 1 1 52 52 GLU CB C 13 30.238 0.100 . 1 . . . . 414 GLU CB . 16596 1 539 . 1 1 52 52 GLU CG C 13 36.325 0.100 . 1 . . . . 414 GLU CG . 16596 1 540 . 1 1 52 52 GLU N N 15 121.491 0.100 . 1 . . . . 414 GLU N . 16596 1 541 . 1 1 53 53 THR H H 1 8.263 0.020 . 1 . . . . 415 THR H . 16596 1 542 . 1 1 53 53 THR HA H 1 4.306 0.020 . 1 . . . . 415 THR HA . 16596 1 543 . 1 1 53 53 THR HB H 1 4.212 0.020 . 1 . . . . 415 THR HB . 16596 1 544 . 1 1 53 53 THR HG21 H 1 1.204 0.020 . 1 . . . . 415 THR HG21 . 16596 1 545 . 1 1 53 53 THR HG22 H 1 1.204 0.020 . 1 . . . . 415 THR HG22 . 16596 1 546 . 1 1 53 53 THR HG23 H 1 1.204 0.020 . 1 . . . . 415 THR HG23 . 16596 1 547 . 1 1 53 53 THR CA C 13 62.113 0.100 . 1 . . . . 415 THR CA . 16596 1 548 . 1 1 53 53 THR CB C 13 69.912 0.100 . 1 . . . . 415 THR CB . 16596 1 549 . 1 1 53 53 THR CG2 C 13 21.731 0.100 . 1 . . . . 415 THR CG2 . 16596 1 550 . 1 1 53 53 THR N N 15 114.960 0.100 . 1 . . . . 415 THR N . 16596 1 551 . 1 1 54 54 ASP H H 1 8.279 0.020 . 1 . . . . 416 ASP H . 16596 1 552 . 1 1 54 54 ASP HA H 1 4.661 0.020 . 1 . . . . 416 ASP HA . 16596 1 553 . 1 1 54 54 ASP HB2 H 1 2.861 0.020 . 2 . . . . 416 ASP HB2 . 16596 1 554 . 1 1 54 54 ASP HB3 H 1 2.627 0.020 . 2 . . . . 416 ASP HB3 . 16596 1 555 . 1 1 54 54 ASP CA C 13 53.775 0.100 . 1 . . . . 416 ASP CA . 16596 1 556 . 1 1 54 54 ASP CB C 13 41.188 0.100 . 1 . . . . 416 ASP CB . 16596 1 557 . 1 1 54 54 ASP N N 15 123.335 0.100 . 1 . . . . 416 ASP N . 16596 1 558 . 1 1 55 55 ASP H H 1 8.428 0.020 . 1 . . . . 417 ASP H . 16596 1 559 . 1 1 55 55 ASP HA H 1 4.696 0.020 . 1 . . . . 417 ASP HA . 16596 1 560 . 1 1 55 55 ASP CA C 13 53.549 0.100 . 1 . . . . 417 ASP CA . 16596 1 561 . 1 1 55 55 ASP CB C 13 40.904 0.100 . 1 . . . . 417 ASP CB . 16596 1 562 . 1 1 55 55 ASP N N 15 123.870 0.100 . 1 . . . . 417 ASP N . 16596 1 563 . 1 1 56 56 ARG H H 1 7.891 0.020 . 1 . . . . 418 ARG H . 16596 1 564 . 1 1 56 56 ARG HA H 1 4.413 0.020 . 1 . . . . 418 ARG HA . 16596 1 565 . 1 1 56 56 ARG HB2 H 1 1.689 0.020 . 2 . . . . 418 ARG HB2 . 16596 1 566 . 1 1 56 56 ARG HB3 H 1 1.667 0.020 . 2 . . . . 418 ARG HB3 . 16596 1 567 . 1 1 56 56 ARG HD2 H 1 3.276 0.020 . 2 . . . . 418 ARG HD2 . 16596 1 568 . 1 1 56 56 ARG HD3 H 1 2.796 0.020 . 2 . . . . 418 ARG HD3 . 16596 1 569 . 1 1 56 56 ARG HG2 H 1 1.796 0.020 . 2 . . . . 418 ARG HG2 . 16596 1 570 . 1 1 56 56 ARG HG3 H 1 1.672 0.020 . 2 . . . . 418 ARG HG3 . 16596 1 571 . 1 1 56 56 ARG CA C 13 55.001 0.100 . 1 . . . . 418 ARG CA . 16596 1 572 . 1 1 56 56 ARG CB C 13 30.612 0.100 . 1 . . . . 418 ARG CB . 16596 1 573 . 1 1 56 56 ARG CD C 13 44.073 0.100 . 1 . . . . 418 ARG CD . 16596 1 574 . 1 1 56 56 ARG CG C 13 26.348 0.100 . 1 . . . . 418 ARG CG . 16596 1 575 . 1 1 56 56 ARG N N 15 121.518 0.100 . 1 . . . . 418 ARG N . 16596 1 576 . 1 1 57 57 PRO HA H 1 4.535 0.020 . 1 . . . . 419 PRO HA . 16596 1 577 . 1 1 57 57 PRO HB2 H 1 2.340 0.020 . 2 . . . . 419 PRO HB2 . 16596 1 578 . 1 1 57 57 PRO HB3 H 1 1.982 0.020 . 2 . . . . 419 PRO HB3 . 16596 1 579 . 1 1 57 57 PRO HD2 H 1 3.754 0.020 . 2 . . . . 419 PRO HD2 . 16596 1 580 . 1 1 57 57 PRO HD3 H 1 3.687 0.020 . 2 . . . . 419 PRO HD3 . 16596 1 581 . 1 1 57 57 PRO HG2 H 1 1.853 0.020 . 1 . . . . 419 PRO HG2 . 16596 1 582 . 1 1 57 57 PRO HG3 H 1 1.853 0.020 . 1 . . . . 419 PRO HG3 . 16596 1 583 . 1 1 57 57 PRO CA C 13 61.998 0.100 . 1 . . . . 419 PRO CA . 16596 1 584 . 1 1 57 57 PRO CB C 13 31.823 0.100 . 1 . . . . 419 PRO CB . 16596 1 585 . 1 1 57 57 PRO CD C 13 50.164 0.100 . 1 . . . . 419 PRO CD . 16596 1 586 . 1 1 57 57 PRO CG C 13 27.106 0.100 . 1 . . . . 419 PRO CG . 16596 1 587 . 1 1 58 58 GLU H H 1 8.597 0.020 . 1 . . . . 420 GLU H . 16596 1 588 . 1 1 58 58 GLU HA H 1 4.225 0.020 . 1 . . . . 420 GLU HA . 16596 1 589 . 1 1 58 58 GLU HB2 H 1 1.882 0.020 . 1 . . . . 420 GLU HB2 . 16596 1 590 . 1 1 58 58 GLU HB3 H 1 1.882 0.020 . 1 . . . . 420 GLU HB3 . 16596 1 591 . 1 1 58 58 GLU HG2 H 1 2.233 0.020 . 2 . . . . 420 GLU HG2 . 16596 1 592 . 1 1 58 58 GLU HG3 H 1 2.191 0.020 . 2 . . . . 420 GLU HG3 . 16596 1 593 . 1 1 58 58 GLU CA C 13 55.891 0.100 . 1 . . . . 420 GLU CA . 16596 1 594 . 1 1 58 58 GLU CB C 13 30.367 0.100 . 1 . . . . 420 GLU CB . 16596 1 595 . 1 1 58 58 GLU CG C 13 36.356 0.100 . 1 . . . . 420 GLU CG . 16596 1 596 . 1 1 58 58 GLU N N 15 120.636 0.100 . 1 . . . . 420 GLU N . 16596 1 597 . 1 1 59 59 CYS H H 1 8.303 0.020 . 1 . . . . 421 CYS H . 16596 1 598 . 1 1 59 59 CYS HA H 1 4.099 0.020 . 1 . . . . 421 CYS HA . 16596 1 599 . 1 1 59 59 CYS HB2 H 1 2.406 0.020 . 2 . . . . 421 CYS HB2 . 16596 1 600 . 1 1 59 59 CYS HB3 H 1 1.789 0.020 . 2 . . . . 421 CYS HB3 . 16596 1 601 . 1 1 59 59 CYS CA C 13 57.311 0.100 . 1 . . . . 421 CYS CA . 16596 1 602 . 1 1 59 59 CYS CB C 13 29.319 0.100 . 1 . . . . 421 CYS CB . 16596 1 603 . 1 1 59 59 CYS N N 15 127.139 0.100 . 1 . . . . 421 CYS N . 16596 1 604 . 1 1 60 60 PRO HA H 1 4.355 0.020 . 1 . . . . 422 PRO HA . 16596 1 605 . 1 1 60 60 PRO HB2 H 1 2.146 0.020 . 2 . . . . 422 PRO HB2 . 16596 1 606 . 1 1 60 60 PRO HB3 H 1 1.521 0.020 . 2 . . . . 422 PRO HB3 . 16596 1 607 . 1 1 60 60 PRO HD2 H 1 3.571 0.020 . 2 . . . . 422 PRO HD2 . 16596 1 608 . 1 1 60 60 PRO HD3 H 1 3.452 0.020 . 2 . . . . 422 PRO HD3 . 16596 1 609 . 1 1 60 60 PRO HG2 H 1 1.768 0.020 . 2 . . . . 422 PRO HG2 . 16596 1 610 . 1 1 60 60 PRO HG3 H 1 1.203 0.020 . 2 . . . . 422 PRO HG3 . 16596 1 611 . 1 1 60 60 PRO CA C 13 64.044 0.100 . 1 . . . . 422 PRO CA . 16596 1 612 . 1 1 60 60 PRO CB C 13 32.088 0.100 . 1 . . . . 422 PRO CB . 16596 1 613 . 1 1 60 60 PRO CD C 13 51.580 0.100 . 1 . . . . 422 PRO CD . 16596 1 614 . 1 1 60 60 PRO CG C 13 26.295 0.100 . 1 . . . . 422 PRO CG . 16596 1 615 . 1 1 61 61 TYR H H 1 8.640 0.020 . 1 . . . . 423 TYR H . 16596 1 616 . 1 1 61 61 TYR HA H 1 4.545 0.020 . 1 . . . . 423 TYR HA . 16596 1 617 . 1 1 61 61 TYR HB2 H 1 3.145 0.020 . 2 . . . . 423 TYR HB2 . 16596 1 618 . 1 1 61 61 TYR HB3 H 1 2.967 0.020 . 2 . . . . 423 TYR HB3 . 16596 1 619 . 1 1 61 61 TYR HD1 H 1 7.177 0.020 . 3 . . . . 423 TYR HD1 . 16596 1 620 . 1 1 61 61 TYR HD2 H 1 7.177 0.020 . 3 . . . . 423 TYR HD2 . 16596 1 621 . 1 1 61 61 TYR HE1 H 1 6.768 0.020 . 3 . . . . 423 TYR HE1 . 16596 1 622 . 1 1 61 61 TYR HE2 H 1 6.768 0.020 . 3 . . . . 423 TYR HE2 . 16596 1 623 . 1 1 61 61 TYR CA C 13 58.527 0.100 . 1 . . . . 423 TYR CA . 16596 1 624 . 1 1 61 61 TYR CB C 13 37.549 0.100 . 1 . . . . 423 TYR CB . 16596 1 625 . 1 1 61 61 TYR CD1 C 13 133.004 0.100 . 3 . . . . 423 TYR CD1 . 16596 1 626 . 1 1 61 61 TYR CD2 C 13 133.004 0.100 . 3 . . . . 423 TYR CD2 . 16596 1 627 . 1 1 61 61 TYR CE1 C 13 118.119 0.100 . 3 . . . . 423 TYR CE1 . 16596 1 628 . 1 1 61 61 TYR CE2 C 13 118.119 0.100 . 3 . . . . 423 TYR CE2 . 16596 1 629 . 1 1 61 61 TYR N N 15 119.569 0.100 . 1 . . . . 423 TYR N . 16596 1 630 . 1 1 62 62 GLY H H 1 7.606 0.020 . 1 . . . . 424 GLY H . 16596 1 631 . 1 1 62 62 GLY HA2 H 1 4.021 0.020 . 2 . . . . 424 GLY HA2 . 16596 1 632 . 1 1 62 62 GLY HA3 H 1 4.379 0.020 . 2 . . . . 424 GLY HA3 . 16596 1 633 . 1 1 62 62 GLY CA C 13 45.770 0.100 . 1 . . . . 424 GLY CA . 16596 1 634 . 1 1 62 62 GLY N N 15 107.733 0.100 . 1 . . . . 424 GLY N . 16596 1 635 . 1 1 63 63 PRO HA H 1 4.560 0.020 . 1 . . . . 425 PRO HA . 16596 1 636 . 1 1 63 63 PRO HB2 H 1 2.459 0.020 . 1 . . . . 425 PRO HB2 . 16596 1 637 . 1 1 63 63 PRO HB3 H 1 2.459 0.020 . 1 . . . . 425 PRO HB3 . 16596 1 638 . 1 1 63 63 PRO HD2 H 1 3.977 0.020 . 2 . . . . 425 PRO HD2 . 16596 1 639 . 1 1 63 63 PRO HD3 H 1 3.763 0.020 . 2 . . . . 425 PRO HD3 . 16596 1 640 . 1 1 63 63 PRO HG2 H 1 2.109 0.020 . 1 . . . . 425 PRO HG2 . 16596 1 641 . 1 1 63 63 PRO HG3 H 1 2.109 0.020 . 1 . . . . 425 PRO HG3 . 16596 1 642 . 1 1 63 63 PRO CA C 13 64.402 0.100 . 1 . . . . 425 PRO CA . 16596 1 643 . 1 1 63 63 PRO CB C 13 32.223 0.100 . 1 . . . . 425 PRO CB . 16596 1 644 . 1 1 63 63 PRO CD C 13 50.654 0.100 . 1 . . . . 425 PRO CD . 16596 1 645 . 1 1 63 63 PRO CG C 13 27.201 0.100 . 1 . . . . 425 PRO CG . 16596 1 646 . 1 1 64 64 SER H H 1 8.072 0.020 . 1 . . . . 426 SER H . 16596 1 647 . 1 1 64 64 SER HA H 1 4.566 0.020 . 1 . . . . 426 SER HA . 16596 1 648 . 1 1 64 64 SER HB2 H 1 4.038 0.020 . 1 . . . . 426 SER HB2 . 16596 1 649 . 1 1 64 64 SER HB3 H 1 4.038 0.020 . 1 . . . . 426 SER HB3 . 16596 1 650 . 1 1 64 64 SER CA C 13 57.738 0.100 . 1 . . . . 426 SER CA . 16596 1 651 . 1 1 64 64 SER CB C 13 63.162 0.100 . 1 . . . . 426 SER CB . 16596 1 652 . 1 1 64 64 SER N N 15 112.851 0.100 . 1 . . . . 426 SER N . 16596 1 653 . 1 1 65 65 CYS H H 1 7.606 0.020 . 1 . . . . 427 CYS H . 16596 1 654 . 1 1 65 65 CYS HA H 1 3.724 0.020 . 1 . . . . 427 CYS HA . 16596 1 655 . 1 1 65 65 CYS HB2 H 1 3.338 0.020 . 2 . . . . 427 CYS HB2 . 16596 1 656 . 1 1 65 65 CYS HB3 H 1 3.058 0.020 . 2 . . . . 427 CYS HB3 . 16596 1 657 . 1 1 65 65 CYS CA C 13 61.712 0.100 . 1 . . . . 427 CYS CA . 16596 1 658 . 1 1 65 65 CYS CB C 13 29.798 0.100 . 1 . . . . 427 CYS CB . 16596 1 659 . 1 1 65 65 CYS N N 15 123.514 0.100 . 1 . . . . 427 CYS N . 16596 1 660 . 1 1 66 66 TYR H H 1 7.686 0.020 . 1 . . . . 428 TYR H . 16596 1 661 . 1 1 66 66 TYR HA H 1 4.782 0.020 . 1 . . . . 428 TYR HA . 16596 1 662 . 1 1 66 66 TYR HB2 H 1 3.128 0.020 . 2 . . . . 428 TYR HB2 . 16596 1 663 . 1 1 66 66 TYR HB3 H 1 2.989 0.020 . 2 . . . . 428 TYR HB3 . 16596 1 664 . 1 1 66 66 TYR HD1 H 1 7.071 0.020 . 3 . . . . 428 TYR HD1 . 16596 1 665 . 1 1 66 66 TYR HD2 H 1 7.071 0.020 . 3 . . . . 428 TYR HD2 . 16596 1 666 . 1 1 66 66 TYR HE1 H 1 6.737 0.020 . 3 . . . . 428 TYR HE1 . 16596 1 667 . 1 1 66 66 TYR HE2 H 1 6.737 0.020 . 3 . . . . 428 TYR HE2 . 16596 1 668 . 1 1 66 66 TYR CA C 13 56.505 0.100 . 1 . . . . 428 TYR CA . 16596 1 669 . 1 1 66 66 TYR CB C 13 38.153 0.100 . 1 . . . . 428 TYR CB . 16596 1 670 . 1 1 66 66 TYR CD1 C 13 133.560 0.100 . 3 . . . . 428 TYR CD1 . 16596 1 671 . 1 1 66 66 TYR CD2 C 13 133.560 0.100 . 3 . . . . 428 TYR CD2 . 16596 1 672 . 1 1 66 66 TYR CE1 C 13 118.267 0.100 . 3 . . . . 428 TYR CE1 . 16596 1 673 . 1 1 66 66 TYR CE2 C 13 118.267 0.100 . 3 . . . . 428 TYR CE2 . 16596 1 674 . 1 1 66 66 TYR N N 15 126.466 0.100 . 1 . . . . 428 TYR N . 16596 1 675 . 1 1 67 67 ARG H H 1 7.969 0.020 . 1 . . . . 429 ARG H . 16596 1 676 . 1 1 67 67 ARG HA H 1 4.012 0.020 . 1 . . . . 429 ARG HA . 16596 1 677 . 1 1 67 67 ARG HB2 H 1 1.508 0.020 . 2 . . . . 429 ARG HB2 . 16596 1 678 . 1 1 67 67 ARG HB3 H 1 1.203 0.020 . 2 . . . . 429 ARG HB3 . 16596 1 679 . 1 1 67 67 ARG HD2 H 1 2.466 0.020 . 2 . . . . 429 ARG HD2 . 16596 1 680 . 1 1 67 67 ARG HD3 H 1 2.373 0.020 . 2 . . . . 429 ARG HD3 . 16596 1 681 . 1 1 67 67 ARG HG2 H 1 1.194 0.020 . 2 . . . . 429 ARG HG2 . 16596 1 682 . 1 1 67 67 ARG HG3 H 1 1.009 0.020 . 2 . . . . 429 ARG HG3 . 16596 1 683 . 1 1 67 67 ARG CA C 13 57.177 0.100 . 1 . . . . 429 ARG CA . 16596 1 684 . 1 1 67 67 ARG CB C 13 29.875 0.100 . 1 . . . . 429 ARG CB . 16596 1 685 . 1 1 67 67 ARG CD C 13 42.234 0.100 . 1 . . . . 429 ARG CD . 16596 1 686 . 1 1 67 67 ARG CG C 13 26.779 0.100 . 1 . . . . 429 ARG CG . 16596 1 687 . 1 1 67 67 ARG N N 15 123.918 0.100 . 1 . . . . 429 ARG N . 16596 1 688 . 1 1 70 70 PRO HA H 1 4.254 0.020 . 1 . . . . 432 PRO HA . 16596 1 689 . 1 1 70 70 PRO HB2 H 1 2.470 0.020 . 1 . . . . 432 PRO HB2 . 16596 1 690 . 1 1 70 70 PRO HB3 H 1 2.470 0.020 . 1 . . . . 432 PRO HB3 . 16596 1 691 . 1 1 70 70 PRO HD2 H 1 4.107 0.020 . 2 . . . . 432 PRO HD2 . 16596 1 692 . 1 1 70 70 PRO HD3 H 1 3.945 0.020 . 2 . . . . 432 PRO HD3 . 16596 1 693 . 1 1 70 70 PRO HG2 H 1 2.219 0.020 . 2 . . . . 432 PRO HG2 . 16596 1 694 . 1 1 70 70 PRO HG3 H 1 2.104 0.020 . 2 . . . . 432 PRO HG3 . 16596 1 695 . 1 1 70 70 PRO CA C 13 65.569 0.100 . 1 . . . . 432 PRO CA . 16596 1 696 . 1 1 70 70 PRO CB C 13 32.244 0.100 . 1 . . . . 432 PRO CB . 16596 1 697 . 1 1 70 70 PRO CD C 13 51.419 0.100 . 1 . . . . 432 PRO CD . 16596 1 698 . 1 1 70 70 PRO CG C 13 27.639 0.100 . 1 . . . . 432 PRO CG . 16596 1 699 . 1 1 71 71 GLN H H 1 8.407 0.020 . 1 . . . . 433 GLN H . 16596 1 700 . 1 1 71 71 GLN HA H 1 4.107 0.020 . 1 . . . . 433 GLN HA . 16596 1 701 . 1 1 71 71 GLN HB2 H 1 2.218 0.020 . 2 . . . . 433 GLN HB2 . 16596 1 702 . 1 1 71 71 GLN HB3 H 1 2.118 0.020 . 2 . . . . 433 GLN HB3 . 16596 1 703 . 1 1 71 71 GLN HE21 H 1 7.801 0.020 . 1 . . . . 433 GLN HE21 . 16596 1 704 . 1 1 71 71 GLN HE22 H 1 6.897 0.020 . 1 . . . . 433 GLN HE22 . 16596 1 705 . 1 1 71 71 GLN HG2 H 1 2.499 0.020 . 1 . . . . 433 GLN HG2 . 16596 1 706 . 1 1 71 71 GLN HG3 H 1 2.499 0.020 . 1 . . . . 433 GLN HG3 . 16596 1 707 . 1 1 71 71 GLN CA C 13 58.510 0.100 . 1 . . . . 433 GLN CA . 16596 1 708 . 1 1 71 71 GLN CB C 13 27.706 0.100 . 1 . . . . 433 GLN CB . 16596 1 709 . 1 1 71 71 GLN CG C 13 33.702 0.100 . 1 . . . . 433 GLN CG . 16596 1 710 . 1 1 71 71 GLN N N 15 116.801 0.100 . 1 . . . . 433 GLN N . 16596 1 711 . 1 1 71 71 GLN NE2 N 15 112.339 0.100 . 1 . . . . 433 GLN NE2 . 16596 1 712 . 1 1 72 72 HIS H H 1 8.002 0.020 . 1 . . . . 434 HIS H . 16596 1 713 . 1 1 72 72 HIS HA H 1 4.575 0.020 . 1 . . . . 434 HIS HA . 16596 1 714 . 1 1 72 72 HIS HB2 H 1 3.398 0.020 . 2 . . . . 434 HIS HB2 . 16596 1 715 . 1 1 72 72 HIS HB3 H 1 3.389 0.020 . 2 . . . . 434 HIS HB3 . 16596 1 716 . 1 1 72 72 HIS HD2 H 1 6.961 0.020 . 1 . . . . 434 HIS HD2 . 16596 1 717 . 1 1 72 72 HIS HE1 H 1 7.660 0.020 . 1 . . . . 434 HIS HE1 . 16596 1 718 . 1 1 72 72 HIS CA C 13 60.168 0.100 . 1 . . . . 434 HIS CA . 16596 1 719 . 1 1 72 72 HIS CB C 13 28.212 0.100 . 1 . . . . 434 HIS CB . 16596 1 720 . 1 1 72 72 HIS CD2 C 13 127.471 0.100 . 1 . . . . 434 HIS CD2 . 16596 1 721 . 1 1 72 72 HIS CE1 C 13 139.924 0.100 . 1 . . . . 434 HIS CE1 . 16596 1 722 . 1 1 72 72 HIS N N 15 119.182 0.100 . 1 . . . . 434 HIS N . 16596 1 723 . 1 1 73 73 LYS H H 1 7.260 0.020 . 1 . . . . 435 LYS H . 16596 1 724 . 1 1 73 73 LYS HA H 1 4.166 0.020 . 1 . . . . 435 LYS HA . 16596 1 725 . 1 1 73 73 LYS HB2 H 1 2.028 0.020 . 2 . . . . 435 LYS HB2 . 16596 1 726 . 1 1 73 73 LYS HB3 H 1 1.889 0.020 . 2 . . . . 435 LYS HB3 . 16596 1 727 . 1 1 73 73 LYS HD2 H 1 1.614 0.020 . 1 . . . . 435 LYS HD2 . 16596 1 728 . 1 1 73 73 LYS HD3 H 1 1.614 0.020 . 1 . . . . 435 LYS HD3 . 16596 1 729 . 1 1 73 73 LYS HE2 H 1 2.899 0.020 . 1 . . . . 435 LYS HE2 . 16596 1 730 . 1 1 73 73 LYS HE3 H 1 2.899 0.020 . 1 . . . . 435 LYS HE3 . 16596 1 731 . 1 1 73 73 LYS HG2 H 1 1.586 0.020 . 2 . . . . 435 LYS HG2 . 16596 1 732 . 1 1 73 73 LYS HG3 H 1 1.288 0.020 . 2 . . . . 435 LYS HG3 . 16596 1 733 . 1 1 73 73 LYS CA C 13 58.305 0.100 . 1 . . . . 435 LYS CA . 16596 1 734 . 1 1 73 73 LYS CB C 13 32.328 0.100 . 1 . . . . 435 LYS CB . 16596 1 735 . 1 1 73 73 LYS CD C 13 29.149 0.100 . 1 . . . . 435 LYS CD . 16596 1 736 . 1 1 73 73 LYS CE C 13 41.856 0.100 . 1 . . . . 435 LYS CE . 16596 1 737 . 1 1 73 73 LYS CG C 13 25.768 0.100 . 1 . . . . 435 LYS CG . 16596 1 738 . 1 1 73 73 LYS N N 15 113.956 0.100 . 1 . . . . 435 LYS N . 16596 1 739 . 1 1 74 74 ILE H H 1 7.417 0.020 . 1 . . . . 436 ILE H . 16596 1 740 . 1 1 74 74 ILE HA H 1 3.996 0.020 . 1 . . . . 436 ILE HA . 16596 1 741 . 1 1 74 74 ILE HB H 1 1.998 0.020 . 1 . . . . 436 ILE HB . 16596 1 742 . 1 1 74 74 ILE HD11 H 1 0.867 0.020 . 1 . . . . 436 ILE HD11 . 16596 1 743 . 1 1 74 74 ILE HD12 H 1 0.867 0.020 . 1 . . . . 436 ILE HD12 . 16596 1 744 . 1 1 74 74 ILE HD13 H 1 0.867 0.020 . 1 . . . . 436 ILE HD13 . 16596 1 745 . 1 1 74 74 ILE HG12 H 1 1.636 0.020 . 2 . . . . 436 ILE HG12 . 16596 1 746 . 1 1 74 74 ILE HG13 H 1 1.253 0.020 . 2 . . . . 436 ILE HG13 . 16596 1 747 . 1 1 74 74 ILE HG21 H 1 0.929 0.020 . 1 . . . . 436 ILE HG21 . 16596 1 748 . 1 1 74 74 ILE HG22 H 1 0.929 0.020 . 1 . . . . 436 ILE HG22 . 16596 1 749 . 1 1 74 74 ILE HG23 H 1 0.929 0.020 . 1 . . . . 436 ILE HG23 . 16596 1 750 . 1 1 74 74 ILE CA C 13 62.746 0.100 . 1 . . . . 436 ILE CA . 16596 1 751 . 1 1 74 74 ILE CB C 13 38.648 0.100 . 1 . . . . 436 ILE CB . 16596 1 752 . 1 1 74 74 ILE CD1 C 13 12.811 0.100 . 1 . . . . 436 ILE CD1 . 16596 1 753 . 1 1 74 74 ILE CG1 C 13 28.803 0.100 . 1 . . . . 436 ILE CG1 . 16596 1 754 . 1 1 74 74 ILE CG2 C 13 17.474 0.100 . 1 . . . . 436 ILE CG2 . 16596 1 755 . 1 1 74 74 ILE N N 15 117.362 0.100 . 1 . . . . 436 ILE N . 16596 1 756 . 1 1 75 75 GLU H H 1 7.787 0.020 . 1 . . . . 437 GLU H . 16596 1 757 . 1 1 75 75 GLU HA H 1 3.881 0.020 . 1 . . . . 437 GLU HA . 16596 1 758 . 1 1 75 75 GLU HB2 H 1 1.997 0.020 . 2 . . . . 437 GLU HB2 . 16596 1 759 . 1 1 75 75 GLU HB3 H 1 1.729 0.020 . 2 . . . . 437 GLU HB3 . 16596 1 760 . 1 1 75 75 GLU HG2 H 1 2.349 0.020 . 2 . . . . 437 GLU HG2 . 16596 1 761 . 1 1 75 75 GLU HG3 H 1 1.965 0.020 . 2 . . . . 437 GLU HG3 . 16596 1 762 . 1 1 75 75 GLU CA C 13 58.513 0.100 . 1 . . . . 437 GLU CA . 16596 1 763 . 1 1 75 75 GLU CB C 13 31.109 0.100 . 1 . . . . 437 GLU CB . 16596 1 764 . 1 1 75 75 GLU CG C 13 36.444 0.100 . 1 . . . . 437 GLU CG . 16596 1 765 . 1 1 75 75 GLU N N 15 120.444 0.100 . 1 . . . . 437 GLU N . 16596 1 766 . 1 1 76 76 TYR H H 1 7.383 0.020 . 1 . . . . 438 TYR H . 16596 1 767 . 1 1 76 76 TYR HA H 1 4.882 0.020 . 1 . . . . 438 TYR HA . 16596 1 768 . 1 1 76 76 TYR HB2 H 1 2.409 0.020 . 2 . . . . 438 TYR HB2 . 16596 1 769 . 1 1 76 76 TYR HB3 H 1 2.062 0.020 . 2 . . . . 438 TYR HB3 . 16596 1 770 . 1 1 76 76 TYR HD1 H 1 6.905 0.020 . 3 . . . . 438 TYR HD1 . 16596 1 771 . 1 1 76 76 TYR HD2 H 1 6.905 0.020 . 3 . . . . 438 TYR HD2 . 16596 1 772 . 1 1 76 76 TYR HE1 H 1 6.907 0.020 . 3 . . . . 438 TYR HE1 . 16596 1 773 . 1 1 76 76 TYR HE2 H 1 6.907 0.020 . 3 . . . . 438 TYR HE2 . 16596 1 774 . 1 1 76 76 TYR CA C 13 56.405 0.100 . 1 . . . . 438 TYR CA . 16596 1 775 . 1 1 76 76 TYR CB C 13 41.759 0.100 . 1 . . . . 438 TYR CB . 16596 1 776 . 1 1 76 76 TYR CD1 C 13 133.671 0.100 . 3 . . . . 438 TYR CD1 . 16596 1 777 . 1 1 76 76 TYR CD2 C 13 133.671 0.100 . 3 . . . . 438 TYR CD2 . 16596 1 778 . 1 1 76 76 TYR CE1 C 13 117.854 0.100 . 3 . . . . 438 TYR CE1 . 16596 1 779 . 1 1 76 76 TYR CE2 C 13 117.854 0.100 . 3 . . . . 438 TYR CE2 . 16596 1 780 . 1 1 76 76 TYR N N 15 112.626 0.100 . 1 . . . . 438 TYR N . 16596 1 781 . 1 1 77 77 ARG H H 1 8.474 0.020 . 1 . . . . 439 ARG H . 16596 1 782 . 1 1 77 77 ARG HA H 1 4.497 0.020 . 1 . . . . 439 ARG HA . 16596 1 783 . 1 1 77 77 ARG HB2 H 1 1.622 0.020 . 1 . . . . 439 ARG HB2 . 16596 1 784 . 1 1 77 77 ARG HB3 H 1 1.622 0.020 . 1 . . . . 439 ARG HB3 . 16596 1 785 . 1 1 77 77 ARG HD2 H 1 3.248 0.020 . 2 . . . . 439 ARG HD2 . 16596 1 786 . 1 1 77 77 ARG HD3 H 1 3.156 0.020 . 2 . . . . 439 ARG HD3 . 16596 1 787 . 1 1 77 77 ARG HG2 H 1 1.492 0.020 . 1 . . . . 439 ARG HG2 . 16596 1 788 . 1 1 77 77 ARG HG3 H 1 1.492 0.020 . 1 . . . . 439 ARG HG3 . 16596 1 789 . 1 1 77 77 ARG CA C 13 55.405 0.100 . 1 . . . . 439 ARG CA . 16596 1 790 . 1 1 77 77 ARG CB C 13 32.042 0.100 . 1 . . . . 439 ARG CB . 16596 1 791 . 1 1 77 77 ARG CD C 13 43.742 0.100 . 1 . . . . 439 ARG CD . 16596 1 792 . 1 1 77 77 ARG CG C 13 27.404 0.100 . 1 . . . . 439 ARG CG . 16596 1 793 . 1 1 77 77 ARG N N 15 118.284 0.100 . 1 . . . . 439 ARG N . 16596 1 794 . 1 1 78 78 HIS H H 1 8.889 0.020 . 1 . . . . 440 HIS H . 16596 1 795 . 1 1 78 78 HIS HA H 1 4.807 0.020 . 1 . . . . 440 HIS HA . 16596 1 796 . 1 1 78 78 HIS HB2 H 1 3.370 0.020 . 2 . . . . 440 HIS HB2 . 16596 1 797 . 1 1 78 78 HIS HB3 H 1 2.889 0.020 . 2 . . . . 440 HIS HB3 . 16596 1 798 . 1 1 78 78 HIS HD2 H 1 7.338 0.020 . 1 . . . . 440 HIS HD2 . 16596 1 799 . 1 1 78 78 HIS HE1 H 1 7.216 0.020 . 1 . . . . 440 HIS HE1 . 16596 1 800 . 1 1 78 78 HIS CA C 13 57.095 0.100 . 1 . . . . 440 HIS CA . 16596 1 801 . 1 1 78 78 HIS CB C 13 30.316 0.100 . 1 . . . . 440 HIS CB . 16596 1 802 . 1 1 78 78 HIS CD2 C 13 127.643 0.100 . 1 . . . . 440 HIS CD2 . 16596 1 803 . 1 1 78 78 HIS CE1 C 13 137.437 0.100 . 1 . . . . 440 HIS CE1 . 16596 1 804 . 1 1 78 78 HIS N N 15 121.568 0.100 . 1 . . . . 440 HIS N . 16596 1 805 . 1 1 79 79 ASN H H 1 8.876 0.020 . 1 . . . . 441 ASN H . 16596 1 806 . 1 1 79 79 ASN HA H 1 4.876 0.020 . 1 . . . . 441 ASN HA . 16596 1 807 . 1 1 79 79 ASN HB2 H 1 2.895 0.020 . 2 . . . . 441 ASN HB2 . 16596 1 808 . 1 1 79 79 ASN HB3 H 1 2.881 0.020 . 2 . . . . 441 ASN HB3 . 16596 1 809 . 1 1 79 79 ASN HD21 H 1 7.783 0.020 . 1 . . . . 441 ASN HD21 . 16596 1 810 . 1 1 79 79 ASN HD22 H 1 7.055 0.020 . 1 . . . . 441 ASN HD22 . 16596 1 811 . 1 1 79 79 ASN CA C 13 53.387 0.100 . 1 . . . . 441 ASN CA . 16596 1 812 . 1 1 79 79 ASN CB C 13 39.039 0.100 . 1 . . . . 441 ASN CB . 16596 1 813 . 1 1 79 79 ASN N N 15 120.377 0.100 . 1 . . . . 441 ASN N . 16596 1 814 . 1 1 79 79 ASN ND2 N 15 113.374 0.100 . 1 . . . . 441 ASN ND2 . 16596 1 815 . 1 1 80 80 THR H H 1 8.264 0.020 . 1 . . . . 442 THR H . 16596 1 816 . 1 1 80 80 THR HA H 1 4.372 0.020 . 1 . . . . 442 THR HA . 16596 1 817 . 1 1 80 80 THR HB H 1 4.237 0.020 . 1 . . . . 442 THR HB . 16596 1 818 . 1 1 80 80 THR HG21 H 1 1.239 0.020 . 1 . . . . 442 THR HG21 . 16596 1 819 . 1 1 80 80 THR HG22 H 1 1.239 0.020 . 1 . . . . 442 THR HG22 . 16596 1 820 . 1 1 80 80 THR HG23 H 1 1.239 0.020 . 1 . . . . 442 THR HG23 . 16596 1 821 . 1 1 80 80 THR CA C 13 61.787 0.100 . 1 . . . . 442 THR CA . 16596 1 822 . 1 1 80 80 THR CB C 13 69.844 0.100 . 1 . . . . 442 THR CB . 16596 1 823 . 1 1 80 80 THR CG2 C 13 21.868 0.100 . 1 . . . . 442 THR CG2 . 16596 1 824 . 1 1 80 80 THR N N 15 114.401 0.100 . 1 . . . . 442 THR N . 16596 1 825 . 1 1 81 81 LEU H H 1 8.323 0.020 . 1 . . . . 443 LEU H . 16596 1 826 . 1 1 81 81 LEU HA H 1 4.683 0.020 . 1 . . . . 443 LEU HA . 16596 1 827 . 1 1 81 81 LEU HB2 H 1 1.672 0.020 . 2 . . . . 443 LEU HB2 . 16596 1 828 . 1 1 81 81 LEU HB3 H 1 1.615 0.020 . 2 . . . . 443 LEU HB3 . 16596 1 829 . 1 1 81 81 LEU HD11 H 1 0.996 0.020 . 2 . . . . 443 LEU HD11 . 16596 1 830 . 1 1 81 81 LEU HD12 H 1 0.996 0.020 . 2 . . . . 443 LEU HD12 . 16596 1 831 . 1 1 81 81 LEU HD13 H 1 0.996 0.020 . 2 . . . . 443 LEU HD13 . 16596 1 832 . 1 1 81 81 LEU HD21 H 1 0.970 0.020 . 2 . . . . 443 LEU HD21 . 16596 1 833 . 1 1 81 81 LEU HD22 H 1 0.970 0.020 . 2 . . . . 443 LEU HD22 . 16596 1 834 . 1 1 81 81 LEU HD23 H 1 0.970 0.020 . 2 . . . . 443 LEU HD23 . 16596 1 835 . 1 1 81 81 LEU HG H 1 1.718 0.020 . 1 . . . . 443 LEU HG . 16596 1 836 . 1 1 81 81 LEU CA C 13 53.096 0.100 . 1 . . . . 443 LEU CA . 16596 1 837 . 1 1 81 81 LEU CB C 13 41.921 0.100 . 1 . . . . 443 LEU CB . 16596 1 838 . 1 1 81 81 LEU CD1 C 13 25.296 0.100 . 2 . . . . 443 LEU CD1 . 16596 1 839 . 1 1 81 81 LEU CD2 C 13 23.591 0.100 . 2 . . . . 443 LEU CD2 . 16596 1 840 . 1 1 81 81 LEU CG C 13 26.968 0.100 . 1 . . . . 443 LEU CG . 16596 1 841 . 1 1 81 81 LEU N N 15 125.734 0.100 . 1 . . . . 443 LEU N . 16596 1 842 . 1 1 82 82 PRO HA H 1 4.500 0.020 . 1 . . . . 444 PRO HA . 16596 1 843 . 1 1 82 82 PRO HB2 H 1 2.314 0.020 . 2 . . . . 444 PRO HB2 . 16596 1 844 . 1 1 82 82 PRO HB3 H 1 1.916 0.020 . 2 . . . . 444 PRO HB3 . 16596 1 845 . 1 1 82 82 PRO HD2 H 1 3.905 0.020 . 2 . . . . 444 PRO HD2 . 16596 1 846 . 1 1 82 82 PRO HD3 H 1 3.686 0.020 . 2 . . . . 444 PRO HD3 . 16596 1 847 . 1 1 82 82 PRO HG2 H 1 2.061 0.020 . 1 . . . . 444 PRO HG2 . 16596 1 848 . 1 1 82 82 PRO HG3 H 1 2.061 0.020 . 1 . . . . 444 PRO HG3 . 16596 1 849 . 1 1 82 82 PRO CA C 13 63.018 0.100 . 1 . . . . 444 PRO CA . 16596 1 850 . 1 1 82 82 PRO CB C 13 32.036 0.100 . 1 . . . . 444 PRO CB . 16596 1 851 . 1 1 82 82 PRO CD C 13 50.676 0.100 . 1 . . . . 444 PRO CD . 16596 1 852 . 1 1 82 82 PRO CG C 13 27.427 0.100 . 1 . . . . 444 PRO CG . 16596 1 853 . 1 1 83 83 VAL H H 1 8.244 0.020 . 1 . . . . 445 VAL H . 16596 1 854 . 1 1 83 83 VAL HA H 1 4.106 0.020 . 1 . . . . 445 VAL HA . 16596 1 855 . 1 1 83 83 VAL HB H 1 2.079 0.020 . 1 . . . . 445 VAL HB . 16596 1 856 . 1 1 83 83 VAL HG11 H 1 0.997 0.020 . 2 . . . . 445 VAL HG11 . 16596 1 857 . 1 1 83 83 VAL HG12 H 1 0.997 0.020 . 2 . . . . 445 VAL HG12 . 16596 1 858 . 1 1 83 83 VAL HG13 H 1 0.997 0.020 . 2 . . . . 445 VAL HG13 . 16596 1 859 . 1 1 83 83 VAL HG21 H 1 0.999 0.020 . 2 . . . . 445 VAL HG21 . 16596 1 860 . 1 1 83 83 VAL HG22 H 1 0.999 0.020 . 2 . . . . 445 VAL HG22 . 16596 1 861 . 1 1 83 83 VAL HG23 H 1 0.999 0.020 . 2 . . . . 445 VAL HG23 . 16596 1 862 . 1 1 83 83 VAL CA C 13 62.328 0.100 . 1 . . . . 445 VAL CA . 16596 1 863 . 1 1 83 83 VAL CB C 13 32.784 0.100 . 1 . . . . 445 VAL CB . 16596 1 864 . 1 1 83 83 VAL CG1 C 13 20.743 0.100 . 2 . . . . 445 VAL CG1 . 16596 1 865 . 1 1 83 83 VAL CG2 C 13 20.759 0.100 . 2 . . . . 445 VAL CG2 . 16596 1 866 . 1 1 83 83 VAL N N 15 120.697 0.100 . 1 . . . . 445 VAL N . 16596 1 867 . 1 1 84 84 ARG H H 1 8.419 0.020 . 1 . . . . 446 ARG H . 16596 1 868 . 1 1 84 84 ARG HA H 1 4.410 0.020 . 1 . . . . 446 ARG HA . 16596 1 869 . 1 1 84 84 ARG HB2 H 1 1.857 0.020 . 2 . . . . 446 ARG HB2 . 16596 1 870 . 1 1 84 84 ARG HB3 H 1 1.780 0.020 . 2 . . . . 446 ARG HB3 . 16596 1 871 . 1 1 84 84 ARG HD2 H 1 3.220 0.020 . 1 . . . . 446 ARG HD2 . 16596 1 872 . 1 1 84 84 ARG HD3 H 1 3.220 0.020 . 1 . . . . 446 ARG HD3 . 16596 1 873 . 1 1 84 84 ARG HG2 H 1 1.668 0.020 . 2 . . . . 446 ARG HG2 . 16596 1 874 . 1 1 84 84 ARG HG3 H 1 1.611 0.020 . 2 . . . . 446 ARG HG3 . 16596 1 875 . 1 1 84 84 ARG CA C 13 55.850 0.100 . 1 . . . . 446 ARG CA . 16596 1 876 . 1 1 84 84 ARG CB C 13 31.161 0.100 . 1 . . . . 446 ARG CB . 16596 1 877 . 1 1 84 84 ARG CD C 13 43.434 0.100 . 1 . . . . 446 ARG CD . 16596 1 878 . 1 1 84 84 ARG CG C 13 27.154 0.100 . 1 . . . . 446 ARG CG . 16596 1 879 . 1 1 84 84 ARG N N 15 124.912 0.100 . 1 . . . . 446 ARG N . 16596 1 880 . 1 1 85 85 ASN H H 1 8.604 0.020 . 1 . . . . 447 ASN H . 16596 1 881 . 1 1 85 85 ASN HA H 1 4.777 0.020 . 1 . . . . 447 ASN HA . 16596 1 882 . 1 1 85 85 ASN HB2 H 1 2.872 0.020 . 2 . . . . 447 ASN HB2 . 16596 1 883 . 1 1 85 85 ASN HB3 H 1 2.764 0.020 . 2 . . . . 447 ASN HB3 . 16596 1 884 . 1 1 85 85 ASN HD21 H 1 7.646 0.020 . 1 . . . . 447 ASN HD21 . 16596 1 885 . 1 1 85 85 ASN HD22 H 1 6.924 0.020 . 1 . . . . 447 ASN HD22 . 16596 1 886 . 1 1 85 85 ASN CA C 13 53.140 0.100 . 1 . . . . 447 ASN CA . 16596 1 887 . 1 1 85 85 ASN CB C 13 39.022 0.100 . 1 . . . . 447 ASN CB . 16596 1 888 . 1 1 85 85 ASN N N 15 121.258 0.100 . 1 . . . . 447 ASN N . 16596 1 889 . 1 1 85 85 ASN ND2 N 15 112.844 0.100 . 1 . . . . 447 ASN ND2 . 16596 1 890 . 1 1 86 86 VAL H H 1 8.187 0.020 . 1 . . . . 448 VAL H . 16596 1 891 . 1 1 86 86 VAL HA H 1 4.142 0.020 . 1 . . . . 448 VAL HA . 16596 1 892 . 1 1 86 86 VAL HB H 1 2.140 0.020 . 1 . . . . 448 VAL HB . 16596 1 893 . 1 1 86 86 VAL HG11 H 1 0.956 0.020 . 2 . . . . 448 VAL HG11 . 16596 1 894 . 1 1 86 86 VAL HG12 H 1 0.956 0.020 . 2 . . . . 448 VAL HG12 . 16596 1 895 . 1 1 86 86 VAL HG13 H 1 0.956 0.020 . 2 . . . . 448 VAL HG13 . 16596 1 896 . 1 1 86 86 VAL HG21 H 1 0.957 0.020 . 2 . . . . 448 VAL HG21 . 16596 1 897 . 1 1 86 86 VAL HG22 H 1 0.957 0.020 . 2 . . . . 448 VAL HG22 . 16596 1 898 . 1 1 86 86 VAL HG23 H 1 0.957 0.020 . 2 . . . . 448 VAL HG23 . 16596 1 899 . 1 1 86 86 VAL CA C 13 62.595 0.100 . 1 . . . . 448 VAL CA . 16596 1 900 . 1 1 86 86 VAL CB C 13 32.681 0.100 . 1 . . . . 448 VAL CB . 16596 1 901 . 1 1 86 86 VAL CG1 C 13 21.278 0.100 . 2 . . . . 448 VAL CG1 . 16596 1 902 . 1 1 86 86 VAL CG2 C 13 20.388 0.100 . 2 . . . . 448 VAL CG2 . 16596 1 903 . 1 1 86 86 VAL N N 15 120.745 0.100 . 1 . . . . 448 VAL N . 16596 1 904 . 1 1 87 87 LEU H H 1 8.311 0.020 . 1 . . . . 449 LEU H . 16596 1 905 . 1 1 87 87 LEU HA H 1 4.416 0.020 . 1 . . . . 449 LEU HA . 16596 1 906 . 1 1 87 87 LEU HB2 H 1 1.627 0.020 . 1 . . . . 449 LEU HB2 . 16596 1 907 . 1 1 87 87 LEU HB3 H 1 1.627 0.020 . 1 . . . . 449 LEU HB3 . 16596 1 908 . 1 1 87 87 LEU HD11 H 1 0.900 0.020 . 1 . . . . 449 LEU HD11 . 16596 1 909 . 1 1 87 87 LEU HD12 H 1 0.900 0.020 . 1 . . . . 449 LEU HD12 . 16596 1 910 . 1 1 87 87 LEU HD13 H 1 0.900 0.020 . 1 . . . . 449 LEU HD13 . 16596 1 911 . 1 1 87 87 LEU HD21 H 1 0.900 0.020 . 1 . . . . 449 LEU HD21 . 16596 1 912 . 1 1 87 87 LEU HD22 H 1 0.900 0.020 . 1 . . . . 449 LEU HD22 . 16596 1 913 . 1 1 87 87 LEU HD23 H 1 0.900 0.020 . 1 . . . . 449 LEU HD23 . 16596 1 914 . 1 1 87 87 LEU HG H 1 1.644 0.020 . 1 . . . . 449 LEU HG . 16596 1 915 . 1 1 87 87 LEU CA C 13 55.141 0.100 . 1 . . . . 449 LEU CA . 16596 1 916 . 1 1 87 87 LEU CB C 13 42.344 0.100 . 1 . . . . 449 LEU CB . 16596 1 917 . 1 1 87 87 LEU CD1 C 13 24.933 0.100 . 2 . . . . 449 LEU CD1 . 16596 1 918 . 1 1 87 87 LEU CD2 C 13 23.390 0.100 . 2 . . . . 449 LEU CD2 . 16596 1 919 . 1 1 87 87 LEU CG C 13 27.115 0.100 . 1 . . . . 449 LEU CG . 16596 1 920 . 1 1 87 87 LEU N N 15 124.673 0.100 . 1 . . . . 449 LEU N . 16596 1 921 . 1 1 88 88 ASP H H 1 8.239 0.020 . 1 . . . . 450 ASP H . 16596 1 922 . 1 1 88 88 ASP HA H 1 4.665 0.020 . 1 . . . . 450 ASP HA . 16596 1 923 . 1 1 88 88 ASP HB2 H 1 2.781 0.020 . 2 . . . . 450 ASP HB2 . 16596 1 924 . 1 1 88 88 ASP HB3 H 1 2.620 0.020 . 2 . . . . 450 ASP HB3 . 16596 1 925 . 1 1 88 88 ASP CA C 13 54.364 0.100 . 1 . . . . 450 ASP CA . 16596 1 926 . 1 1 88 88 ASP CB C 13 41.126 0.100 . 1 . . . . 450 ASP CB . 16596 1 927 . 1 1 88 88 ASP N N 15 121.582 0.100 . 1 . . . . 450 ASP N . 16596 1 928 . 1 1 89 89 GLU H H 1 7.813 0.020 . 1 . . . . 451 GLU H . 16596 1 929 . 1 1 89 89 GLU HA H 1 4.165 0.020 . 1 . . . . 451 GLU HA . 16596 1 930 . 1 1 89 89 GLU HB2 H 1 2.067 0.020 . 2 . . . . 451 GLU HB2 . 16596 1 931 . 1 1 89 89 GLU HB3 H 1 1.921 0.020 . 2 . . . . 451 GLU HB3 . 16596 1 932 . 1 1 89 89 GLU HG2 H 1 2.232 0.020 . 1 . . . . 451 GLU HG2 . 16596 1 933 . 1 1 89 89 GLU HG3 H 1 2.232 0.020 . 1 . . . . 451 GLU HG3 . 16596 1 934 . 1 1 89 89 GLU CA C 13 57.917 0.100 . 1 . . . . 451 GLU CA . 16596 1 935 . 1 1 89 89 GLU CB C 13 31.405 0.100 . 1 . . . . 451 GLU CB . 16596 1 936 . 1 1 89 89 GLU CG C 13 36.595 0.100 . 1 . . . . 451 GLU CG . 16596 1 937 . 1 1 89 89 GLU N N 15 125.775 0.100 . 1 . . . . 451 GLU N . 16596 1 stop_ save_