data_16744 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16744 _Entry.Title ; Structure and identification of ADP-ribose recognition motifs of APLF and role in the DNA damage response ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-23 _Entry.Accession_date 2010-02-23 _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 'structure of the tandem PBZ domain of human aprataxin PNK-like factor (APLF).' _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 Guang-Yao Li . . . 16744 2 Richard McCulloch . D. . 16744 3 Amanda Fenton . . . 16744 4 Melissa Cheung . . . 16744 5 Li Meng . . . 16744 6 Mitsuhiko Ikura . . . 16744 7 'C. Anne' Koch . D. . 16744 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' . 16744 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ADP-ribose . 16744 'aprataxin PNK-like factor (APLF)' . 16744 'DNA damage' . 16744 'PAR-binding zinc finger (PBZ)' . 16744 'poly ADP-ribose (PAR)' . 16744 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16744 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 302 16744 '15N chemical shifts' 95 16744 '1H chemical shifts' 608 16744 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 2 . . 2010-05-24 2010-02-23 update BMRB 'complete entry citation' 16744 1 . . 2010-05-18 2010-02-23 original author 'original release' 16744 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KUO 'BMRB Entry Tracking System' 16744 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16744 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20439749 _Citation.Full_citation . _Citation.Title 'Structure and identification of ADP-ribose recognition motifs of APLF and role in the DNA damage response.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 107 _Citation.Journal_issue 20 _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 9129 _Citation.Page_last 9134 _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 Guang-Yao Li . . . 16744 1 2 Richard McCulloch . D. . 16744 1 3 Amanda Fenton . L. . 16744 1 4 Melissa Cheung . . . 16744 1 5 Li Meng . . . 16744 1 6 Mitsuhiko Ikura . . . 16744 1 7 'C. Anne' Koch . . . 16744 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16744 _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 entity_1 1 $APLF_Tandem_ZF A . yes native no no . . . 16744 1 2 'ZINC ION_1' 2 $ZN B . no native no no . . . 16744 1 3 'ZINC ION_2' 2 $ZN C . no native no no . . . 16744 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_APLF_Tandem_ZF _Entity.Sf_category entity _Entity.Sf_framecode APLF_Tandem_ZF _Entity.Entry_ID 16744 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name APLF_Tandem_ZF _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 ; GSKATDSVLQGSEGNKVKRT SCMYGANCYRKNPVHFQHFS HPGDSDYGGVQIVGQDETDD RPECPYGPSCYRKNPQHKIE YRHNTLPVRNV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The first two residues (GS)are from the experssion vector.The sequence of APLF used in this study is from K360 to V448.' _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 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'APLF TZF' _Entity.Mutation none _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10272.400 _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 16596 . APLF_363-451 . . . . . 89.01 89 100.00 100.00 5.31e-53 . . . . 16744 1 2 no PDB 2KQB . "First Pbz Domain Of Human Aplf Protein" . . . . . 89.01 89 100.00 100.00 5.31e-53 . . . . 16744 1 3 no PDB 2KQC . "Second Pbz Domain Of Human Aplf Protein" . . . . . 89.01 89 100.00 100.00 5.31e-53 . . . . 16744 1 4 no PDB 2KQD . "First Pbz Domain Of Human Aplf Protein In Complex With Ribofuranosyladenosine" . . . . . 89.01 89 100.00 100.00 5.31e-53 . . . . 16744 1 5 no PDB 2KQE . "Second Pbz Domain Of Human Aplf Protein In Complex With Ribofuranosyladenosine" . . . . . 89.01 89 100.00 100.00 5.31e-53 . . . . 16744 1 6 no PDB 2KUO . "Structure And Identification Of Adp-Ribose Recognition Motif And Role In The Dna Damage Response" . . . . . 100.00 91 100.00 100.00 1.73e-60 . . . . 16744 1 7 no DBJ BAF83530 . "unnamed protein product [Homo sapiens]" . . . . . 98.90 510 98.89 100.00 8.92e-58 . . . . 16744 1 8 no GB AAH41144 . "Aprataxin and PNKP like factor [Homo sapiens]" . . . . . 98.90 511 98.89 100.00 9.67e-58 . . . . 16744 1 9 no GB AAY24113 . "unknown [Homo sapiens]" . . . . . 98.90 243 98.89 100.00 3.54e-60 . . . . 16744 1 10 no GB ADZ15607 . "aprataxin and PNKP like factor [synthetic construct]" . . . . . 98.90 511 98.89 100.00 9.67e-58 . . . . 16744 1 11 no GB AIC53375 . "APLF, partial [synthetic construct]" . . . . . 98.90 511 98.89 100.00 9.67e-58 . . . . 16744 1 12 no GB EAW99871 . "chromosome 2 open reading frame 13, isoform CRA_a [Homo sapiens]" . . . . . 98.90 511 98.89 100.00 9.67e-58 . . . . 16744 1 13 no REF NP_775816 . "aprataxin and PNK-like factor [Homo sapiens]" . . . . . 98.90 511 98.89 100.00 9.67e-58 . . . . 16744 1 14 no REF XP_003830966 . "PREDICTED: aprataxin and PNK-like factor isoform X1 [Pan paniscus]" . . . . . 98.90 511 98.89 100.00 7.28e-58 . . . . 16744 1 15 no REF XP_005575759 . "PREDICTED: aprataxin and PNK-like factor isoform X2 [Macaca fascicularis]" . . . . . 76.92 434 97.14 98.57 2.67e-41 . . . . 16744 1 16 no REF XP_009235504 . "PREDICTED: aprataxin and PNK-like factor isoform X5 [Pongo abelii]" . . . . . 76.92 434 97.14 98.57 3.08e-41 . . . . 16744 1 17 no REF XP_009440878 . "PREDICTED: aprataxin and PNK-like factor [Pan troglodytes]" . . . . . 98.90 511 98.89 100.00 8.99e-58 . . . . 16744 1 18 no SP Q8IW19 . "RecName: Full=Aprataxin and PNK-like factor; AltName: Full=Apurinic-apyrimidinic endonuclease APLF; AltName: Full=PNK and APTX-" . . . . . 98.90 511 98.89 100.00 9.67e-58 . . . . 16744 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 -2 GLY . 16744 1 2 -1 SER . 16744 1 3 360 LYS . 16744 1 4 361 ALA . 16744 1 5 362 THR . 16744 1 6 363 ASP . 16744 1 7 364 SER . 16744 1 8 365 VAL . 16744 1 9 366 LEU . 16744 1 10 367 GLN . 16744 1 11 368 GLY . 16744 1 12 369 SER . 16744 1 13 370 GLU . 16744 1 14 371 GLY . 16744 1 15 372 ASN . 16744 1 16 373 LYS . 16744 1 17 374 VAL . 16744 1 18 375 LYS . 16744 1 19 376 ARG . 16744 1 20 377 THR . 16744 1 21 378 SER . 16744 1 22 379 CYS . 16744 1 23 380 MET . 16744 1 24 381 TYR . 16744 1 25 382 GLY . 16744 1 26 383 ALA . 16744 1 27 384 ASN . 16744 1 28 385 CYS . 16744 1 29 386 TYR . 16744 1 30 387 ARG . 16744 1 31 388 LYS . 16744 1 32 389 ASN . 16744 1 33 390 PRO . 16744 1 34 391 VAL . 16744 1 35 392 HIS . 16744 1 36 393 PHE . 16744 1 37 394 GLN . 16744 1 38 395 HIS . 16744 1 39 396 PHE . 16744 1 40 397 SER . 16744 1 41 398 HIS . 16744 1 42 399 PRO . 16744 1 43 400 GLY . 16744 1 44 401 ASP . 16744 1 45 402 SER . 16744 1 46 403 ASP . 16744 1 47 404 TYR . 16744 1 48 405 GLY . 16744 1 49 406 GLY . 16744 1 50 407 VAL . 16744 1 51 408 GLN . 16744 1 52 409 ILE . 16744 1 53 410 VAL . 16744 1 54 411 GLY . 16744 1 55 412 GLN . 16744 1 56 413 ASP . 16744 1 57 414 GLU . 16744 1 58 415 THR . 16744 1 59 416 ASP . 16744 1 60 417 ASP . 16744 1 61 418 ARG . 16744 1 62 419 PRO . 16744 1 63 420 GLU . 16744 1 64 421 CYS . 16744 1 65 422 PRO . 16744 1 66 423 TYR . 16744 1 67 424 GLY . 16744 1 68 425 PRO . 16744 1 69 426 SER . 16744 1 70 427 CYS . 16744 1 71 428 TYR . 16744 1 72 429 ARG . 16744 1 73 430 LYS . 16744 1 74 431 ASN . 16744 1 75 432 PRO . 16744 1 76 433 GLN . 16744 1 77 434 HIS . 16744 1 78 435 LYS . 16744 1 79 436 ILE . 16744 1 80 437 GLU . 16744 1 81 438 TYR . 16744 1 82 439 ARG . 16744 1 83 440 HIS . 16744 1 84 441 ASN . 16744 1 85 442 THR . 16744 1 86 443 LEU . 16744 1 87 444 PRO . 16744 1 88 445 VAL . 16744 1 89 446 ARG . 16744 1 90 447 ASN . 16744 1 91 448 VAL . 16744 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 16744 1 . SER 2 2 16744 1 . LYS 3 3 16744 1 . ALA 4 4 16744 1 . THR 5 5 16744 1 . ASP 6 6 16744 1 . SER 7 7 16744 1 . VAL 8 8 16744 1 . LEU 9 9 16744 1 . GLN 10 10 16744 1 . GLY 11 11 16744 1 . SER 12 12 16744 1 . GLU 13 13 16744 1 . GLY 14 14 16744 1 . ASN 15 15 16744 1 . LYS 16 16 16744 1 . VAL 17 17 16744 1 . LYS 18 18 16744 1 . ARG 19 19 16744 1 . THR 20 20 16744 1 . SER 21 21 16744 1 . CYS 22 22 16744 1 . MET 23 23 16744 1 . TYR 24 24 16744 1 . GLY 25 25 16744 1 . ALA 26 26 16744 1 . ASN 27 27 16744 1 . CYS 28 28 16744 1 . TYR 29 29 16744 1 . ARG 30 30 16744 1 . LYS 31 31 16744 1 . ASN 32 32 16744 1 . PRO 33 33 16744 1 . VAL 34 34 16744 1 . HIS 35 35 16744 1 . PHE 36 36 16744 1 . GLN 37 37 16744 1 . HIS 38 38 16744 1 . PHE 39 39 16744 1 . SER 40 40 16744 1 . HIS 41 41 16744 1 . PRO 42 42 16744 1 . GLY 43 43 16744 1 . ASP 44 44 16744 1 . SER 45 45 16744 1 . ASP 46 46 16744 1 . TYR 47 47 16744 1 . GLY 48 48 16744 1 . GLY 49 49 16744 1 . VAL 50 50 16744 1 . GLN 51 51 16744 1 . ILE 52 52 16744 1 . VAL 53 53 16744 1 . GLY 54 54 16744 1 . GLN 55 55 16744 1 . ASP 56 56 16744 1 . GLU 57 57 16744 1 . THR 58 58 16744 1 . ASP 59 59 16744 1 . ASP 60 60 16744 1 . ARG 61 61 16744 1 . PRO 62 62 16744 1 . GLU 63 63 16744 1 . CYS 64 64 16744 1 . PRO 65 65 16744 1 . TYR 66 66 16744 1 . GLY 67 67 16744 1 . PRO 68 68 16744 1 . SER 69 69 16744 1 . CYS 70 70 16744 1 . TYR 71 71 16744 1 . ARG 72 72 16744 1 . LYS 73 73 16744 1 . ASN 74 74 16744 1 . PRO 75 75 16744 1 . GLN 76 76 16744 1 . HIS 77 77 16744 1 . LYS 78 78 16744 1 . ILE 79 79 16744 1 . GLU 80 80 16744 1 . TYR 81 81 16744 1 . ARG 82 82 16744 1 . HIS 83 83 16744 1 . ASN 84 84 16744 1 . THR 85 85 16744 1 . LEU 86 86 16744 1 . PRO 87 87 16744 1 . VAL 88 88 16744 1 . ARG 89 89 16744 1 . ASN 90 90 16744 1 . VAL 91 91 16744 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16744 _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 no _Entity.Thiol_state 'not present' _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 . 16744 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 16744 _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_Tandem_ZF . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . APLF(C2orf13) . . . . 16744 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 16744 _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_Tandem_ZF . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pGEX4T . . . . . . 16744 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 16744 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _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 no _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 16744 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16744 ZN [Zn++] SMILES CACTVS 3.341 16744 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16744 ZN [Zn+2] SMILES ACDLabs 10.04 16744 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16744 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16744 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 16744 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16744 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 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 16744 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_h2o _Sample.Sf_category sample _Sample.Sf_framecode sample_1_h2o _Sample.Entry_ID 16744 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C,15N labeled APLF TZF(360-448)in H2O for 3D experimental data collection.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'APLF Tandem ZF' '[U-100% 13C; U-100% 15N]' . . 1 $APLF_Tandem_ZF . . . 0.5 0.8 mM . . . . 16744 1 2 Bis-tris 'natural abundance' . . . . . . 20 . . mM . . . . 16744 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16744 1 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 16744 1 5 'zinc chloride' 'natural abundance' . . 2 $ZN . . 0.05 . . mM . . . . 16744 1 6 H2O 'natural abundance' . . . . . . 93 . . % . . . . 16744 1 7 D2O 'natural abundance' . . . . . . 7 . . % . . . . 16744 1 stop_ save_ save_sample_1_d2o _Sample.Sf_category sample _Sample.Sf_framecode sample_1_d2o _Sample.Entry_ID 16744 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C,15N labeled APLF TZF(360-448)in D2O for 3D experimental data collection.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '99% 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 'APLF Tandem ZF' '[U-100% 13C; U-100% 15N]' . . 1 $APLF_Tandem_ZF . . . 0.5 0.8 mM . . . . 16744 2 2 Bis-tris 'natural abundance' . . . . . . 20 . . mM . . . . 16744 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16744 2 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 16744 2 5 'zinc chloride' 'natural abundance' . . 2 $ZN . . 0.05 . . mM . . . . 16744 2 6 D2O 'natural abundance' . . . . . . 99 . . % . . . . 16744 2 stop_ save_ save_sample_2_h2o _Sample.Sf_category sample _Sample.Sf_framecode sample_2_h2o _Sample.Entry_ID 16744 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N labeled APLF TZF(360-448)in H2O for NMR titrations.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'APLF Tandem ZF' '[U-100% 15N]' . . 1 $APLF_Tandem_ZF . . 0.1 . . mM . . . . 16744 3 2 Bis-tris 'natural abundance' . . . . . . 20 . . mM . . . . 16744 3 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16744 3 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 16744 3 5 'zinc chloride' 'natural abundance' . . 2 $ZN . . 0.05 . . mM . . . . 16744 3 6 H2O 'natural abundance' . . . . . . 93 . . % . . . . 16744 3 7 D2O 'natural abundance' . . . . . . 7 . . % . . . . 16744 3 stop_ save_ save_sample_3_h2o _Sample.Sf_category sample _Sample.Sf_framecode sample_3_h2o _Sample.Entry_ID 16744 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N labeled APLF TZF(360-448)in H2O for NMR titrations.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'APLF Tandem ZF' '[U-100% 15N]' . . 1 $APLF_Tandem_ZF . . 0.1 . . mM . . . . 16744 4 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16744 4 3 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16744 4 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 16744 4 5 'zinc chloride' 'natural abundance' . . 2 $ZN . . 0.05 . . mM . . . . 16744 4 6 'magnesium chloride' 'natural abundance' . . . . . . 2 . . mM . . . . 16744 4 7 H2O 'natural abundance' . . . . . . 93 . . % . . . . 16744 4 8 D2O 'natural abundance' . . . . . . 7 . . % . . . . 16744 4 stop_ save_ save_sample_4_high_salt _Sample.Sf_category sample _Sample.Sf_framecode sample_4_high_salt _Sample.Entry_ID 16744 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N labeled APLF TZF(360-448)in high salt H2O for RDC' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'APLF Tandem ZF' '[U-100% 15N]' . . 1 $APLF_Tandem_ZF . . 0.5 . . mM . . . . 16744 5 2 Bis-tris 'natural abundance' . . . . . . 20 . . mM . . . . 16744 5 3 'sodium chloride' 'natural abundance' . . . . . . 500 . . mM . . . . 16744 5 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 16744 5 5 'zinc chloride' 'natural abundance' . . 2 $ZN . . 0.05 . . mM . . . . 16744 5 6 'Pf1 phage' 'natural abundance' . . . . . . 10 . . mg/ml . . . . 16744 5 7 H2O 'natural abundance' . . . . . . 93 . . % . . . . 16744 5 8 D2O 'natural abundance' . . . . . . 7 . . % . . . . 16744 5 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 16744 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The standard NMR condition used in this study.' 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' 50 5 mM 16744 1 pH 6.0 0.1 pH 16744 1 pressure 1 . atm 16744 1 temperature 298 0.1 K 16744 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16744 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'For repeated NMR titrations under a physiological ion strength.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 10 mM 16744 2 pH 7.4 0.1 pH 16744 2 pressure 1 . atm 16744 2 temperature 298 0.1 K 16744 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 16744 _Sample_condition_list.ID 3 _Sample_condition_list.Details 'For RDC measurement. We increase the ionic strength in order to eliminate the non-specific association with phage alignment media.' 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' 500 10 mM 16744 3 pH 6.0 0.1 pH 16744 3 pressure 1 . atm 16744 3 temperature 298 0.1 K 16744 3 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16744 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16744 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16744 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16744 _Software.ID 2 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16744 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16744 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16744 _Software.ID 3 _Software.Name Molmol _Software.Version 2k _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16744 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16744 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16744 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16744 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16744 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16744 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 16744 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift based dihedral angle calculation' 16744 5 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16744 _Software.ID 6 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16744 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16744 6 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16744 _Software.ID 7 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16744 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16744 7 'data analysis' 16744 7 'peak picking' 16744 7 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 16744 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16744 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16744 _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 . 600 . . . 16744 1 2 spectrometer_2 Bruker Avance . 800 . . . 16744 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 16744 _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_h2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_1_d2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_1_d2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1_h2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1_h2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1_h2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1_h2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1_h2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_1_d2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 10 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1_h2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1_h2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_1_d2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 13 '2D 1H-15N IPAP HSQC' no . . . . . . . . . . 5 $sample_4_high_salt isotropic . . 3 $sample_conditions_3 . . . . . . . . . . . . . . . . . . . . . 16744 1 14 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_2_h2o isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16744 1 15 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_3_h2o isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 16744 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 16744 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16744 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16744 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16744 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 16744 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 16744 1 2 '2D 1H-13C HSQC' . . . 16744 1 11 '3D 1H-15N NOESY' . . . 16744 1 12 '3D 1H-13C NOESY' . . . 16744 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 7 $XEASY . . 16744 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.906 0.010 . 2 . . . . -2 GLY QA . 16744 1 2 . 1 1 1 1 GLY HA3 H 1 3.906 0.010 . 2 . . . . -2 GLY QA . 16744 1 3 . 1 1 1 1 GLY CA C 13 43.128 0.050 . 1 . . . . -2 GLY CA . 16744 1 4 . 1 1 2 2 SER HA H 1 4.533 0.010 . 1 . . . . -1 SER HA . 16744 1 5 . 1 1 2 2 SER HB2 H 1 3.874 0.010 . 2 . . . . -1 SER QB . 16744 1 6 . 1 1 2 2 SER HB3 H 1 3.874 0.010 . 2 . . . . -1 SER QB . 16744 1 7 . 1 1 2 2 SER CA C 13 58.087 0.050 . 1 . . . . -1 SER CA . 16744 1 8 . 1 1 2 2 SER CB C 13 63.893 0.050 . 1 . . . . -1 SER CB . 16744 1 9 . 1 1 3 3 LYS H H 1 8.499 0.010 . 1 . . . . 360 LYS HN . 16744 1 10 . 1 1 3 3 LYS HA H 1 4.370 0.010 . 1 . . . . 360 LYS HA . 16744 1 11 . 1 1 3 3 LYS HB2 H 1 1.765 0.010 . . . . . . 360 LYS HB1 . 16744 1 12 . 1 1 3 3 LYS HB3 H 1 1.854 0.010 . 2 . . . . 360 LYS HB2 . 16744 1 13 . 1 1 3 3 LYS HD2 H 1 1.678 0.010 . 2 . . . . 360 LYS QD . 16744 1 14 . 1 1 3 3 LYS HD3 H 1 1.678 0.010 . 2 . . . . 360 LYS QD . 16744 1 15 . 1 1 3 3 LYS HE2 H 1 2.987 0.010 . 2 . . . . 360 LYS QE . 16744 1 16 . 1 1 3 3 LYS HE3 H 1 2.987 0.010 . 2 . . . . 360 LYS QE . 16744 1 17 . 1 1 3 3 LYS HG2 H 1 1.453 0.010 . 2 . . . . 360 LYS QG . 16744 1 18 . 1 1 3 3 LYS HG3 H 1 1.453 0.010 . 2 . . . . 360 LYS QG . 16744 1 19 . 1 1 3 3 LYS CA C 13 55.226 0.050 . 1 . . . . 360 LYS CA . 16744 1 20 . 1 1 3 3 LYS CB C 13 32.893 0.050 . 1 . . . . 360 LYS CB . 16744 1 21 . 1 1 3 3 LYS CD C 13 28.910 0.050 . 1 . . . . 360 LYS CD . 16744 1 22 . 1 1 3 3 LYS CE C 13 41.769 0.050 . 1 . . . . 360 LYS CE . 16744 1 23 . 1 1 3 3 LYS CG C 13 24.667 0.050 . 1 . . . . 360 LYS CG . 16744 1 24 . 1 1 3 3 LYS N N 15 123.367 0.100 . 1 . . . . 360 LYS N . 16744 1 25 . 1 1 4 4 ALA H H 1 8.477 0.010 . 1 . . . . 361 ALA HN . 16744 1 26 . 1 1 4 4 ALA HA H 1 4.340 0.010 . 1 . . . . 361 ALA HA . 16744 1 27 . 1 1 4 4 ALA HB1 H 1 1.431 0.010 . . . . . . 361 ALA QB . 16744 1 28 . 1 1 4 4 ALA HB2 H 1 1.431 0.010 . . . . . . 361 ALA QB . 16744 1 29 . 1 1 4 4 ALA HB3 H 1 1.431 0.010 . . . . . . 361 ALA QB . 16744 1 30 . 1 1 4 4 ALA CA C 13 52.629 0.050 . 1 . . . . 361 ALA CA . 16744 1 31 . 1 1 4 4 ALA CB C 13 18.647 0.050 . 1 . . . . 361 ALA CB . 16744 1 32 . 1 1 4 4 ALA N N 15 125.613 0.100 . 1 . . . . 361 ALA N . 16744 1 33 . 1 1 5 5 THR H H 1 8.037 0.010 . 1 . . . . 362 THR HN . 16744 1 34 . 1 1 5 5 THR HA H 1 4.312 0.010 . 1 . . . . 362 THR HA . 16744 1 35 . 1 1 5 5 THR HB H 1 4.291 0.010 . 1 . . . . 362 THR HB . 16744 1 36 . 1 1 5 5 THR HG21 H 1 1.213 0.010 . . . . . . 362 THR QG2 . 16744 1 37 . 1 1 5 5 THR HG22 H 1 1.213 0.010 . . . . . . 362 THR QG2 . 16744 1 38 . 1 1 5 5 THR HG23 H 1 1.213 0.010 . . . . . . 362 THR QG2 . 16744 1 39 . 1 1 5 5 THR CA C 13 61.719 0.050 . 1 . . . . 362 THR CA . 16744 1 40 . 1 1 5 5 THR CB C 13 69.425 0.050 . 1 . . . . 362 THR CB . 16744 1 41 . 1 1 5 5 THR CG2 C 13 21.318 0.050 . 1 . . . . 362 THR CG2 . 16744 1 42 . 1 1 5 5 THR N N 15 111.889 0.100 . 1 . . . . 362 THR N . 16744 1 43 . 1 1 6 6 ASP H H 1 8.242 0.010 . 1 . . . . 363 ASP HN . 16744 1 44 . 1 1 6 6 ASP HA H 1 4.632 0.010 . 1 . . . . 363 ASP HA . 16744 1 45 . 1 1 6 6 ASP HB2 H 1 2.664 0.010 . . . . . . 363 ASP HB1 . 16744 1 46 . 1 1 6 6 ASP HB3 H 1 2.708 0.010 . 2 . . . . 363 ASP HB2 . 16744 1 47 . 1 1 6 6 ASP CA C 13 54.410 0.050 . 1 . . . . 363 ASP CA . 16744 1 48 . 1 1 6 6 ASP CB C 13 40.832 0.050 . 1 . . . . 363 ASP CB . 16744 1 49 . 1 1 6 6 ASP N N 15 122.517 0.100 . 1 . . . . 363 ASP N . 16744 1 50 . 1 1 7 7 SER H H 1 8.222 0.010 . 1 . . . . 364 SER HN . 16744 1 51 . 1 1 7 7 SER HA H 1 4.437 0.010 . 1 . . . . 364 SER HA . 16744 1 52 . 1 1 7 7 SER HB2 H 1 3.856 0.010 . . . . . . 364 SER HB1 . 16744 1 53 . 1 1 7 7 SER HB3 H 1 3.883 0.010 . 2 . . . . 364 SER HB2 . 16744 1 54 . 1 1 7 7 SER CA C 13 58.535 0.050 . 1 . . . . 364 SER CA . 16744 1 55 . 1 1 7 7 SER CB C 13 63.580 0.050 . 1 . . . . 364 SER CB . 16744 1 56 . 1 1 7 7 SER N N 15 115.966 0.100 . 1 . . . . 364 SER N . 16744 1 57 . 1 1 8 8 VAL H H 1 8.095 0.010 . 1 . . . . 365 VAL HN . 16744 1 58 . 1 1 8 8 VAL HA H 1 4.107 0.010 . 1 . . . . 365 VAL HA . 16744 1 59 . 1 1 8 8 VAL HB H 1 2.116 0.010 . 1 . . . . 365 VAL HB . 16744 1 60 . 1 1 8 8 VAL HG11 H 1 0.940 0.010 . . . . . . 365 VAL QG1 . 16744 1 61 . 1 1 8 8 VAL HG12 H 1 0.940 0.010 . . . . . . 365 VAL QG1 . 16744 1 62 . 1 1 8 8 VAL HG13 H 1 0.940 0.010 . . . . . . 365 VAL QG1 . 16744 1 63 . 1 1 8 8 VAL HG21 H 1 0.935 0.010 . . . . . . 365 VAL QG2 . 16744 1 64 . 1 1 8 8 VAL HG22 H 1 0.935 0.010 . . . . . . 365 VAL QG2 . 16744 1 65 . 1 1 8 8 VAL HG23 H 1 0.935 0.010 . . . . . . 365 VAL QG2 . 16744 1 66 . 1 1 8 8 VAL CA C 13 62.519 0.050 . 1 . . . . 365 VAL CA . 16744 1 67 . 1 1 8 8 VAL CB C 13 32.371 0.050 . 1 . . . . 365 VAL CB . 16744 1 68 . 1 1 8 8 VAL CG1 C 13 20.500 0.050 . 2 . . . . 365 VAL CG1 . 16744 1 69 . 1 1 8 8 VAL CG2 C 13 20.900 0.050 . 2 . . . . 365 VAL CG2 . 16744 1 70 . 1 1 8 8 VAL N N 15 121.760 0.100 . 1 . . . . 365 VAL N . 16744 1 71 . 1 1 9 9 LEU H H 1 8.247 0.010 . 1 . . . . 366 LEU HN . 16744 1 72 . 1 1 9 9 LEU HA H 1 4.348 0.010 . 1 . . . . 366 LEU HA . 16744 1 73 . 1 1 9 9 LEU HB2 H 1 1.570 0.010 . . . . . . 366 LEU HB1 . 16744 1 74 . 1 1 9 9 LEU HB3 H 1 1.650 0.010 . 2 . . . . 366 LEU HB2 . 16744 1 75 . 1 1 9 9 LEU HD11 H 1 0.922 0.010 . . . . . . 366 LEU QD1 . 16744 1 76 . 1 1 9 9 LEU HD12 H 1 0.922 0.010 . . . . . . 366 LEU QD1 . 16744 1 77 . 1 1 9 9 LEU HD13 H 1 0.922 0.010 . . . . . . 366 LEU QD1 . 16744 1 78 . 1 1 9 9 LEU HD21 H 1 0.865 0.010 . . . . . . 366 LEU QD2 . 16744 1 79 . 1 1 9 9 LEU HD22 H 1 0.865 0.010 . . . . . . 366 LEU QD2 . 16744 1 80 . 1 1 9 9 LEU HD23 H 1 0.865 0.010 . . . . . . 366 LEU QD2 . 16744 1 81 . 1 1 9 9 LEU HG H 1 1.618 0.010 . 1 . . . . 366 LEU HG . 16744 1 82 . 1 1 9 9 LEU CA C 13 55.081 0.050 . 1 . . . . 366 LEU CA . 16744 1 83 . 1 1 9 9 LEU CB C 13 42.056 0.050 . 1 . . . . 366 LEU CB . 16744 1 84 . 1 1 9 9 LEU CD1 C 13 24.800 0.050 . 2 . . . . 366 LEU CD1 . 16744 1 85 . 1 1 9 9 LEU CD2 C 13 23.354 0.050 . 2 . . . . 366 LEU CD2 . 16744 1 86 . 1 1 9 9 LEU CG C 13 26.823 0.050 . 1 . . . . 366 LEU CG . 16744 1 87 . 1 1 9 9 LEU N N 15 125.044 0.100 . 1 . . . . 366 LEU N . 16744 1 88 . 1 1 10 10 GLN H H 1 8.392 0.010 . 1 . . . . 367 GLN HN . 16744 1 89 . 1 1 10 10 GLN HA H 1 4.329 0.010 . 1 . . . . 367 GLN HA . 16744 1 90 . 1 1 10 10 GLN HB2 H 1 2.009 0.010 . . . . . . 367 GLN HB1 . 16744 1 91 . 1 1 10 10 GLN HB3 H 1 2.123 0.010 . 2 . . . . 367 GLN HB2 . 16744 1 92 . 1 1 10 10 GLN HE21 H 1 7.519 0.010 . 2 . . . . 367 GLN HE21 . 16744 1 93 . 1 1 10 10 GLN HE22 H 1 6.843 0.010 . 2 . . . . 367 GLN HE22 . 16744 1 94 . 1 1 10 10 GLN HG2 H 1 2.388 0.010 . 2 . . . . 367 GLN QG . 16744 1 95 . 1 1 10 10 GLN HG3 H 1 2.388 0.010 . 2 . . . . 367 GLN QG . 16744 1 96 . 1 1 10 10 GLN CA C 13 56.027 0.050 . 1 . . . . 367 GLN CA . 16744 1 97 . 1 1 10 10 GLN CB C 13 29.316 0.050 . 1 . . . . 367 GLN CB . 16744 1 98 . 1 1 10 10 GLN CG C 13 33.662 0.050 . 1 . . . . 367 GLN CG . 16744 1 99 . 1 1 10 10 GLN N N 15 121.376 0.100 . 1 . . . . 367 GLN N . 16744 1 100 . 1 1 10 10 GLN NE2 N 15 112.457 0.100 . 1 . . . . 367 GLN NE2 . 16744 1 101 . 1 1 11 11 GLY H H 1 8.480 0.010 . 1 . . . . 368 GLY HN . 16744 1 102 . 1 1 11 11 GLY HA2 H 1 4.048 0.010 . . . . . . 368 GLY HA1 . 16744 1 103 . 1 1 11 11 GLY HA3 H 1 4.023 0.010 . 2 . . . . 368 GLY HA2 . 16744 1 104 . 1 1 11 11 GLY CA C 13 44.960 0.050 . 1 . . . . 368 GLY CA . 16744 1 105 . 1 1 11 11 GLY N N 15 110.296 0.100 . 1 . . . . 368 GLY N . 16744 1 106 . 1 1 12 12 SER H H 1 8.284 0.010 . 1 . . . . 369 SER HN . 16744 1 107 . 1 1 12 12 SER HA H 1 4.474 0.010 . 1 . . . . 369 SER HA . 16744 1 108 . 1 1 12 12 SER HB2 H 1 3.865 0.010 . . . . . . 369 SER HB1 . 16744 1 109 . 1 1 12 12 SER HB3 H 1 3.922 0.010 . 2 . . . . 369 SER HB2 . 16744 1 110 . 1 1 12 12 SER CA C 13 58.402 0.050 . 1 . . . . 369 SER CA . 16744 1 111 . 1 1 12 12 SER CB C 13 63.714 0.050 . 1 . . . . 369 SER CB . 16744 1 112 . 1 1 12 12 SER N N 15 115.605 0.100 . 1 . . . . 369 SER N . 16744 1 113 . 1 1 13 13 GLU H H 1 8.648 0.010 . 1 . . . . 370 GLU HN . 16744 1 114 . 1 1 13 13 GLU HA H 1 4.280 0.010 . 1 . . . . 370 GLU HA . 16744 1 115 . 1 1 13 13 GLU HB2 H 1 1.977 0.010 . . . . . . 370 GLU HB1 . 16744 1 116 . 1 1 13 13 GLU HB3 H 1 2.098 0.010 . 2 . . . . 370 GLU HB2 . 16744 1 117 . 1 1 13 13 GLU HG2 H 1 2.292 0.010 . 2 . . . . 370 GLU QG . 16744 1 118 . 1 1 13 13 GLU HG3 H 1 2.292 0.010 . 2 . . . . 370 GLU QG . 16744 1 119 . 1 1 13 13 GLU CA C 13 57.046 0.050 . 1 . . . . 370 GLU CA . 16744 1 120 . 1 1 13 13 GLU CB C 13 29.116 0.050 . 1 . . . . 370 GLU CB . 16744 1 121 . 1 1 13 13 GLU CG C 13 36.222 0.050 . 1 . . . . 370 GLU CG . 16744 1 122 . 1 1 13 13 GLU N N 15 122.543 0.100 . 1 . . . . 370 GLU N . 16744 1 123 . 1 1 14 14 GLY H H 1 8.380 0.010 . 1 . . . . 371 GLY HN . 16744 1 124 . 1 1 14 14 GLY HA2 H 1 3.923 0.010 . 2 . . . . 371 GLY QA . 16744 1 125 . 1 1 14 14 GLY HA3 H 1 3.923 0.010 . 2 . . . . 371 GLY QA . 16744 1 126 . 1 1 14 14 GLY CA C 13 45.277 0.050 . 1 . . . . 371 GLY CA . 16744 1 127 . 1 1 14 14 GLY N N 15 108.946 0.100 . 1 . . . . 371 GLY N . 16744 1 128 . 1 1 15 15 ASN H H 1 8.235 0.010 . 1 . . . . 372 ASN HN . 16744 1 129 . 1 1 15 15 ASN HA H 1 4.696 0.010 . 1 . . . . 372 ASN HA . 16744 1 130 . 1 1 15 15 ASN HB2 H 1 2.750 0.010 . . . . . . 372 ASN HB1 . 16744 1 131 . 1 1 15 15 ASN HB3 H 1 2.805 0.010 . 2 . . . . 372 ASN HB2 . 16744 1 132 . 1 1 15 15 ASN HD21 H 1 7.555 0.010 . 2 . . . . 372 ASN HD21 . 16744 1 133 . 1 1 15 15 ASN HD22 H 1 6.899 0.010 . 2 . . . . 372 ASN HD22 . 16744 1 134 . 1 1 15 15 ASN CA C 13 53.070 0.050 . 1 . . . . 372 ASN CA . 16744 1 135 . 1 1 15 15 ASN CB C 13 38.621 0.050 . 1 . . . . 372 ASN CB . 16744 1 136 . 1 1 15 15 ASN N N 15 118.513 0.100 . 1 . . . . 372 ASN N . 16744 1 137 . 1 1 15 15 ASN ND2 N 15 112.614 0.100 . 1 . . . . 372 ASN ND2 . 16744 1 138 . 1 1 16 16 LYS H H 1 8.208 0.010 . 1 . . . . 373 LYS HN . 16744 1 139 . 1 1 16 16 LYS HA H 1 4.325 0.010 . 1 . . . . 373 LYS HA . 16744 1 140 . 1 1 16 16 LYS HB2 H 1 1.729 0.010 . . . . . . 373 LYS HB1 . 16744 1 141 . 1 1 16 16 LYS HB3 H 1 1.818 0.010 . 2 . . . . 373 LYS HB2 . 16744 1 142 . 1 1 16 16 LYS HD2 H 1 1.658 0.010 . 2 . . . . 373 LYS QD . 16744 1 143 . 1 1 16 16 LYS HD3 H 1 1.658 0.010 . 2 . . . . 373 LYS QD . 16744 1 144 . 1 1 16 16 LYS HE2 H 1 2.979 0.010 . 2 . . . . 373 LYS QE . 16744 1 145 . 1 1 16 16 LYS HE3 H 1 2.979 0.010 . 2 . . . . 373 LYS QE . 16744 1 146 . 1 1 16 16 LYS HG2 H 1 1.388 0.010 . 2 . . . . 373 LYS QG . 16744 1 147 . 1 1 16 16 LYS HG3 H 1 1.388 0.010 . 2 . . . . 373 LYS QG . 16744 1 148 . 1 1 16 16 LYS CA C 13 56.121 0.050 . 1 . . . . 373 LYS CA . 16744 1 149 . 1 1 16 16 LYS CB C 13 32.902 0.050 . 1 . . . . 373 LYS CB . 16744 1 150 . 1 1 16 16 LYS CD C 13 28.800 0.050 . 1 . . . . 373 LYS CD . 16744 1 151 . 1 1 16 16 LYS CE C 13 41.822 0.050 . 1 . . . . 373 LYS CE . 16744 1 152 . 1 1 16 16 LYS CG C 13 24.334 0.050 . 1 . . . . 373 LYS CG . 16744 1 153 . 1 1 16 16 LYS N N 15 121.599 0.100 . 1 . . . . 373 LYS N . 16744 1 154 . 1 1 17 17 VAL H H 1 8.085 0.010 . 1 . . . . 374 VAL HN . 16744 1 155 . 1 1 17 17 VAL HA H 1 4.042 0.010 . 1 . . . . 374 VAL HA . 16744 1 156 . 1 1 17 17 VAL HB H 1 1.988 0.010 . 1 . . . . 374 VAL HB . 16744 1 157 . 1 1 17 17 VAL HG11 H 1 0.845 0.010 . . . . . . 374 VAL QG1 . 16744 1 158 . 1 1 17 17 VAL HG12 H 1 0.845 0.010 . . . . . . 374 VAL QG1 . 16744 1 159 . 1 1 17 17 VAL HG13 H 1 0.845 0.010 . . . . . . 374 VAL QG1 . 16744 1 160 . 1 1 17 17 VAL HG21 H 1 0.881 0.010 . . . . . . 374 VAL QG2 . 16744 1 161 . 1 1 17 17 VAL HG22 H 1 0.881 0.010 . . . . . . 374 VAL QG2 . 16744 1 162 . 1 1 17 17 VAL HG23 H 1 0.881 0.010 . . . . . . 374 VAL QG2 . 16744 1 163 . 1 1 17 17 VAL CA C 13 61.987 0.050 . 1 . . . . 374 VAL CA . 16744 1 164 . 1 1 17 17 VAL CB C 13 32.769 0.050 . 1 . . . . 374 VAL CB . 16744 1 165 . 1 1 17 17 VAL CG1 C 13 21.056 0.050 . 2 . . . . 374 VAL CG1 . 16744 1 166 . 1 1 17 17 VAL CG2 C 13 20.680 0.050 . 2 . . . . 374 VAL CG2 . 16744 1 167 . 1 1 17 17 VAL N N 15 121.578 0.100 . 1 . . . . 374 VAL N . 16744 1 168 . 1 1 18 18 LYS H H 1 8.390 0.010 . 1 . . . . 375 LYS HN . 16744 1 169 . 1 1 18 18 LYS HA H 1 4.342 0.010 . 1 . . . . 375 LYS HA . 16744 1 170 . 1 1 18 18 LYS HB2 H 1 1.721 0.010 . . . . . . 375 LYS HB1 . 16744 1 171 . 1 1 18 18 LYS HB3 H 1 1.809 0.010 . 2 . . . . 375 LYS HB2 . 16744 1 172 . 1 1 18 18 LYS HD2 H 1 1.666 0.010 . 2 . . . . 375 LYS QD . 16744 1 173 . 1 1 18 18 LYS HD3 H 1 1.666 0.010 . 2 . . . . 375 LYS QD . 16744 1 174 . 1 1 18 18 LYS HE2 H 1 3.010 0.010 . 2 . . . . 375 LYS QE . 16744 1 175 . 1 1 18 18 LYS HE3 H 1 3.010 0.010 . 2 . . . . 375 LYS QE . 16744 1 176 . 1 1 18 18 LYS HG2 H 1 1.454 0.010 . 2 . . . . 375 LYS QG . 16744 1 177 . 1 1 18 18 LYS HG3 H 1 1.454 0.010 . 2 . . . . 375 LYS QG . 16744 1 178 . 1 1 18 18 LYS CA C 13 56.137 0.050 . 1 . . . . 375 LYS CA . 16744 1 179 . 1 1 18 18 LYS CB C 13 33.000 0.050 . 1 . . . . 375 LYS CB . 16744 1 180 . 1 1 18 18 LYS CD C 13 28.800 0.050 . 1 . . . . 375 LYS CD . 16744 1 181 . 1 1 18 18 LYS CE C 13 41.822 0.050 . 1 . . . . 375 LYS CE . 16744 1 182 . 1 1 18 18 LYS CG C 13 24.334 0.050 . 1 . . . . 375 LYS CG . 16744 1 183 . 1 1 18 18 LYS N N 15 126.412 0.100 . 1 . . . . 375 LYS N . 16744 1 184 . 1 1 19 19 ARG H H 1 8.749 0.010 . 1 . . . . 376 ARG HN . 16744 1 185 . 1 1 19 19 ARG HA H 1 4.293 0.010 . 1 . . . . 376 ARG HA . 16744 1 186 . 1 1 19 19 ARG HB2 H 1 1.409 0.010 . . . . . . 376 ARG HB1 . 16744 1 187 . 1 1 19 19 ARG HB3 H 1 1.766 0.010 . 2 . . . . 376 ARG HB2 . 16744 1 188 . 1 1 19 19 ARG HD2 H 1 2.637 0.010 . . . . . . 376 ARG HD1 . 16744 1 189 . 1 1 19 19 ARG HD3 H 1 3.125 0.010 . 2 . . . . 376 ARG HD2 . 16744 1 190 . 1 1 19 19 ARG HE H 1 8.542 0.010 . 1 . . . . 376 ARG HE . 16744 1 191 . 1 1 19 19 ARG HG2 H 1 1.430 0.010 . . . . . . 376 ARG HG1 . 16744 1 192 . 1 1 19 19 ARG HG3 H 1 1.657 0.010 . 2 . . . . 376 ARG HG2 . 16744 1 193 . 1 1 19 19 ARG HH21 H 1 6.672 0.010 . . . . . . 376 ARG HH21 . 16744 1 194 . 1 1 19 19 ARG HH22 H 1 6.672 0.010 . . . . . . 376 ARG HH22 . 16744 1 195 . 1 1 19 19 ARG CA C 13 56.209 0.050 . 1 . . . . 376 ARG CA . 16744 1 196 . 1 1 19 19 ARG CB C 13 32.254 0.050 . 1 . . . . 376 ARG CB . 16744 1 197 . 1 1 19 19 ARG CD C 13 44.022 0.050 . 1 . . . . 376 ARG CD . 16744 1 198 . 1 1 19 19 ARG CG C 13 25.938 0.050 . 1 . . . . 376 ARG CG . 16744 1 199 . 1 1 19 19 ARG N N 15 123.434 0.100 . 1 . . . . 376 ARG N . 16744 1 200 . 1 1 19 19 ARG NE N 15 83.543 0.100 . 1 . . . . 376 ARG NE . 16744 1 201 . 1 1 20 20 THR H H 1 8.010 0.010 . 1 . . . . 377 THR HN . 16744 1 202 . 1 1 20 20 THR HA H 1 4.330 0.010 . 1 . . . . 377 THR HA . 16744 1 203 . 1 1 20 20 THR HB H 1 3.911 0.010 . 1 . . . . 377 THR HB . 16744 1 204 . 1 1 20 20 THR HG21 H 1 1.292 0.010 . . . . . . 377 THR QG2 . 16744 1 205 . 1 1 20 20 THR HG22 H 1 1.292 0.010 . . . . . . 377 THR QG2 . 16744 1 206 . 1 1 20 20 THR HG23 H 1 1.292 0.010 . . . . . . 377 THR QG2 . 16744 1 207 . 1 1 20 20 THR CA C 13 61.483 0.050 . 1 . . . . 377 THR CA . 16744 1 208 . 1 1 20 20 THR CB C 13 70.255 0.050 . 1 . . . . 377 THR CB . 16744 1 209 . 1 1 20 20 THR CG2 C 13 21.613 0.050 . 1 . . . . 377 THR CG2 . 16744 1 210 . 1 1 20 20 THR N N 15 117.606 0.100 . 1 . . . . 377 THR N . 16744 1 211 . 1 1 21 21 SER H H 1 8.640 0.010 . 1 . . . . 378 SER HN . 16744 1 212 . 1 1 21 21 SER HA H 1 4.807 0.010 . 1 . . . . 378 SER HA . 16744 1 213 . 1 1 21 21 SER HB2 H 1 3.514 0.010 . . . . . . 378 SER HB1 . 16744 1 214 . 1 1 21 21 SER HB3 H 1 3.625 0.010 . 2 . . . . 378 SER HB2 . 16744 1 215 . 1 1 21 21 SER CA C 13 59.000 0.050 . 1 . . . . 378 SER CA . 16744 1 216 . 1 1 21 21 SER CB C 13 63.581 0.050 . 1 . . . . 378 SER CB . 16744 1 217 . 1 1 21 21 SER N N 15 121.528 0.100 . 1 . . . . 378 SER N . 16744 1 218 . 1 1 22 22 CYS H H 1 9.206 0.010 . 1 . . . . 379 CYS HN . 16744 1 219 . 1 1 22 22 CYS HA H 1 4.042 0.010 . 1 . . . . 379 CYS HA . 16744 1 220 . 1 1 22 22 CYS HB2 H 1 2.217 0.010 . . . . . . 379 CYS HB1 . 16744 1 221 . 1 1 22 22 CYS HB3 H 1 2.558 0.010 . 2 . . . . 379 CYS HB2 . 16744 1 222 . 1 1 22 22 CYS CA C 13 60.825 0.050 . 1 . . . . 379 CYS CA . 16744 1 223 . 1 1 22 22 CYS CB C 13 29.561 0.050 . 1 . . . . 379 CYS CB . 16744 1 224 . 1 1 22 22 CYS N N 15 127.959 0.100 . 1 . . . . 379 CYS N . 16744 1 225 . 1 1 23 23 MET H H 1 8.862 0.010 . 1 . . . . 380 MET HN . 16744 1 226 . 1 1 23 23 MET HA H 1 4.164 0.010 . 1 . . . . 380 MET HA . 16744 1 227 . 1 1 23 23 MET HB2 H 1 1.830 0.010 . . . . . . 380 MET HB1 . 16744 1 228 . 1 1 23 23 MET HB3 H 1 1.903 0.010 . 2 . . . . 380 MET HB2 . 16744 1 229 . 1 1 23 23 MET HE1 H 1 1.888 0.010 . . . . . . 380 MET QE . 16744 1 230 . 1 1 23 23 MET HE2 H 1 1.888 0.010 . . . . . . 380 MET QE . 16744 1 231 . 1 1 23 23 MET HE3 H 1 1.888 0.010 . . . . . . 380 MET QE . 16744 1 232 . 1 1 23 23 MET HG2 H 1 1.686 0.010 . . . . . . 380 MET HG1 . 16744 1 233 . 1 1 23 23 MET HG3 H 1 2.154 0.010 . 2 . . . . 380 MET HG2 . 16744 1 234 . 1 1 23 23 MET CA C 13 58.026 0.050 . 1 . . . . 380 MET CA . 16744 1 235 . 1 1 23 23 MET CB C 13 31.772 0.050 . 1 . . . . 380 MET CB . 16744 1 236 . 1 1 23 23 MET CE C 13 16.831 0.050 . 1 . . . . 380 MET CE . 16744 1 237 . 1 1 23 23 MET CG C 13 30.511 0.050 . 1 . . . . 380 MET CG . 16744 1 238 . 1 1 23 23 MET N N 15 129.867 0.100 . 1 . . . . 380 MET N . 16744 1 239 . 1 1 24 24 TYR H H 1 8.687 0.010 . 1 . . . . 381 TYR HN . 16744 1 240 . 1 1 24 24 TYR HA H 1 4.544 0.010 . 1 . . . . 381 TYR HA . 16744 1 241 . 1 1 24 24 TYR HB2 H 1 2.932 0.010 . . . . . . 381 TYR HB1 . 16744 1 242 . 1 1 24 24 TYR HB3 H 1 3.020 0.010 . 2 . . . . 381 TYR HB2 . 16744 1 243 . 1 1 24 24 TYR HD1 H 1 7.200 0.010 . 3 . . . . 381 TYR QD . 16744 1 244 . 1 1 24 24 TYR HD2 H 1 7.200 0.010 . 3 . . . . 381 TYR QD . 16744 1 245 . 1 1 24 24 TYR HE1 H 1 6.776 0.010 . 3 . . . . 381 TYR QE . 16744 1 246 . 1 1 24 24 TYR HE2 H 1 6.776 0.010 . 3 . . . . 381 TYR QE . 16744 1 247 . 1 1 24 24 TYR CA C 13 58.085 0.050 . 1 . . . . 381 TYR CA . 16744 1 248 . 1 1 24 24 TYR CB C 13 37.636 0.050 . 1 . . . . 381 TYR CB . 16744 1 249 . 1 1 24 24 TYR CD1 C 13 133.021 0.050 . 3 . . . . 381 TYR CD1 . 16744 1 250 . 1 1 24 24 TYR CD2 C 13 133.021 0.050 . 3 . . . . 381 TYR CD2 . 16744 1 251 . 1 1 24 24 TYR CE1 C 13 118.196 0.050 . 3 . . . . 381 TYR CE1 . 16744 1 252 . 1 1 24 24 TYR CE2 C 13 118.196 0.050 . 3 . . . . 381 TYR CE2 . 16744 1 253 . 1 1 24 24 TYR N N 15 120.220 0.100 . 1 . . . . 381 TYR N . 16744 1 254 . 1 1 25 25 GLY H H 1 7.737 0.010 . 1 . . . . 382 GLY HN . 16744 1 255 . 1 1 25 25 GLY HA2 H 1 4.046 0.010 . . . . . . 382 GLY HA1 . 16744 1 256 . 1 1 25 25 GLY HA3 H 1 3.660 0.010 . 2 . . . . 382 GLY HA2 . 16744 1 257 . 1 1 25 25 GLY CA C 13 47.378 0.050 . 1 . . . . 382 GLY CA . 16744 1 258 . 1 1 25 25 GLY N N 15 107.284 0.100 . 1 . . . . 382 GLY N . 16744 1 259 . 1 1 26 26 ALA H H 1 9.211 0.010 . 1 . . . . 383 ALA HN . 16744 1 260 . 1 1 26 26 ALA HA H 1 4.324 0.010 . 1 . . . . 383 ALA HA . 16744 1 261 . 1 1 26 26 ALA HB1 H 1 1.465 0.010 . . . . . . 383 ALA QB . 16744 1 262 . 1 1 26 26 ALA HB2 H 1 1.465 0.010 . . . . . . 383 ALA QB . 16744 1 263 . 1 1 26 26 ALA HB3 H 1 1.465 0.010 . . . . . . 383 ALA QB . 16744 1 264 . 1 1 26 26 ALA CA C 13 53.000 0.050 . 1 . . . . 383 ALA CA . 16744 1 265 . 1 1 26 26 ALA CB C 13 18.424 0.050 . 1 . . . . 383 ALA CB . 16744 1 266 . 1 1 26 26 ALA N N 15 128.124 0.100 . 1 . . . . 383 ALA N . 16744 1 267 . 1 1 27 27 ASN H H 1 8.213 0.010 . 1 . . . . 384 ASN HN . 16744 1 268 . 1 1 27 27 ASN HA H 1 4.891 0.010 . 1 . . . . 384 ASN HA . 16744 1 269 . 1 1 27 27 ASN HB2 H 1 2.800 0.010 . . . . . . 384 ASN HB1 . 16744 1 270 . 1 1 27 27 ASN HB3 H 1 3.066 0.010 . 2 . . . . 384 ASN HB2 . 16744 1 271 . 1 1 27 27 ASN HD21 H 1 7.720 0.010 . 2 . . . . 384 ASN HD21 . 16744 1 272 . 1 1 27 27 ASN HD22 H 1 7.022 0.010 . 2 . . . . 384 ASN HD22 . 16744 1 273 . 1 1 27 27 ASN CA C 13 52.018 0.050 . 1 . . . . 384 ASN CA . 16744 1 274 . 1 1 27 27 ASN CB C 13 38.750 0.050 . 1 . . . . 384 ASN CB . 16744 1 275 . 1 1 27 27 ASN N N 15 115.696 0.100 . 1 . . . . 384 ASN N . 16744 1 276 . 1 1 27 27 ASN ND2 N 15 113.417 0.100 . 1 . . . . 384 ASN ND2 . 16744 1 277 . 1 1 28 28 CYS H H 1 7.122 0.010 . 1 . . . . 385 CYS HN . 16744 1 278 . 1 1 28 28 CYS HA H 1 3.733 0.010 . 1 . . . . 385 CYS HA . 16744 1 279 . 1 1 28 28 CYS HB2 H 1 3.121 0.010 . 2 . . . . 385 CYS QB . 16744 1 280 . 1 1 28 28 CYS HB3 H 1 3.121 0.010 . 2 . . . . 385 CYS QB . 16744 1 281 . 1 1 28 28 CYS CA C 13 61.456 0.050 . 1 . . . . 385 CYS CA . 16744 1 282 . 1 1 28 28 CYS CB C 13 29.364 0.050 . 1 . . . . 385 CYS CB . 16744 1 283 . 1 1 28 28 CYS N N 15 121.373 0.100 . 1 . . . . 385 CYS N . 16744 1 284 . 1 1 29 29 TYR H H 1 7.741 0.010 . 1 . . . . 386 TYR HN . 16744 1 285 . 1 1 29 29 TYR HA H 1 4.793 0.010 . 1 . . . . 386 TYR HA . 16744 1 286 . 1 1 29 29 TYR HB2 H 1 2.955 0.010 . . . . . . 386 TYR HB1 . 16744 1 287 . 1 1 29 29 TYR HB3 H 1 3.021 0.010 . 2 . . . . 386 TYR HB2 . 16744 1 288 . 1 1 29 29 TYR HD1 H 1 6.964 0.010 . 3 . . . . 386 TYR QD . 16744 1 289 . 1 1 29 29 TYR HD2 H 1 6.964 0.010 . 3 . . . . 386 TYR QD . 16744 1 290 . 1 1 29 29 TYR HE1 H 1 6.634 0.010 . 3 . . . . 386 TYR QE . 16744 1 291 . 1 1 29 29 TYR HE2 H 1 6.634 0.010 . 3 . . . . 386 TYR QE . 16744 1 292 . 1 1 29 29 TYR CA C 13 56.410 0.050 . 1 . . . . 386 TYR CA . 16744 1 293 . 1 1 29 29 TYR CB C 13 38.081 0.050 . 1 . . . . 386 TYR CB . 16744 1 294 . 1 1 29 29 TYR CD1 C 13 133.157 0.050 . 3 . . . . 386 TYR CD1 . 16744 1 295 . 1 1 29 29 TYR CD2 C 13 133.157 0.050 . 3 . . . . 386 TYR CD2 . 16744 1 296 . 1 1 29 29 TYR CE1 C 13 117.968 0.050 . 3 . . . . 386 TYR CE1 . 16744 1 297 . 1 1 29 29 TYR CE2 C 13 117.968 0.050 . 3 . . . . 386 TYR CE2 . 16744 1 298 . 1 1 29 29 TYR N N 15 126.290 0.100 . 1 . . . . 386 TYR N . 16744 1 299 . 1 1 30 30 ARG H H 1 7.978 0.010 . 1 . . . . 387 ARG HN . 16744 1 300 . 1 1 30 30 ARG HA H 1 3.985 0.010 . 1 . . . . 387 ARG HA . 16744 1 301 . 1 1 30 30 ARG HB2 H 1 1.097 0.010 . . . . . . 387 ARG HB1 . 16744 1 302 . 1 1 30 30 ARG HB3 H 1 1.353 0.010 . 2 . . . . 387 ARG HB2 . 16744 1 303 . 1 1 30 30 ARG HD2 H 1 2.378 0.010 . . . . . . 387 ARG HD1 . 16744 1 304 . 1 1 30 30 ARG HD3 H 1 2.568 0.010 . 2 . . . . 387 ARG HD2 . 16744 1 305 . 1 1 30 30 ARG HG2 H 1 0.693 0.010 . . . . . . 387 ARG HG1 . 16744 1 306 . 1 1 30 30 ARG HG3 H 1 1.096 0.010 . 2 . . . . 387 ARG HG2 . 16744 1 307 . 1 1 30 30 ARG CA C 13 56.410 0.050 . 1 . . . . 387 ARG CA . 16744 1 308 . 1 1 30 30 ARG CB C 13 29.703 0.050 . 1 . . . . 387 ARG CB . 16744 1 309 . 1 1 30 30 ARG CD C 13 41.796 0.050 . 1 . . . . 387 ARG CD . 16744 1 310 . 1 1 30 30 ARG CG C 13 26.586 0.050 . 1 . . . . 387 ARG CG . 16744 1 311 . 1 1 30 30 ARG N N 15 123.629 0.100 . 1 . . . . 387 ARG N . 16744 1 312 . 1 1 31 31 LYS H H 1 8.481 0.010 . 1 . . . . 388 LYS HN . 16744 1 313 . 1 1 31 31 LYS HA H 1 4.541 0.010 . 1 . . . . 388 LYS HA . 16744 1 314 . 1 1 31 31 LYS HB2 H 1 1.728 0.010 . . . . . . 388 LYS HB1 . 16744 1 315 . 1 1 31 31 LYS HB3 H 1 1.957 0.010 . 2 . . . . 388 LYS HB2 . 16744 1 316 . 1 1 31 31 LYS HD2 H 1 1.635 0.010 . . . . . . 388 LYS HD1 . 16744 1 317 . 1 1 31 31 LYS HD3 H 1 1.681 0.010 . 2 . . . . 388 LYS HD2 . 16744 1 318 . 1 1 31 31 LYS HE2 H 1 2.960 0.010 . . . . . . 388 LYS HE1 . 16744 1 319 . 1 1 31 31 LYS HE3 H 1 2.998 0.010 . 2 . . . . 388 LYS HE2 . 16744 1 320 . 1 1 31 31 LYS HG2 H 1 1.391 0.010 . . . . . . 388 LYS HG1 . 16744 1 321 . 1 1 31 31 LYS HG3 H 1 1.469 0.010 . 2 . . . . 388 LYS HG2 . 16744 1 322 . 1 1 31 31 LYS CA C 13 55.081 0.050 . 1 . . . . 388 LYS CA . 16744 1 323 . 1 1 31 31 LYS CB C 13 33.699 0.050 . 1 . . . . 388 LYS CB . 16744 1 324 . 1 1 31 31 LYS CD C 13 28.600 0.050 . 1 . . . . 388 LYS CD . 16744 1 325 . 1 1 31 31 LYS CE C 13 41.995 0.050 . 1 . . . . 388 LYS CE . 16744 1 326 . 1 1 31 31 LYS CG C 13 24.400 0.050 . 1 . . . . 388 LYS CG . 16744 1 327 . 1 1 31 31 LYS N N 15 118.760 0.100 . 1 . . . . 388 LYS N . 16744 1 328 . 1 1 32 32 ASN H H 1 7.915 0.010 . 1 . . . . 389 ASN HN . 16744 1 329 . 1 1 32 32 ASN HA H 1 4.956 0.010 . 1 . . . . 389 ASN HA . 16744 1 330 . 1 1 32 32 ASN HB2 H 1 2.935 0.010 . . . . . . 389 ASN HB1 . 16744 1 331 . 1 1 32 32 ASN HB3 H 1 3.014 0.010 . 2 . . . . 389 ASN HB2 . 16744 1 332 . 1 1 32 32 ASN HD21 H 1 7.772 0.010 . 2 . . . . 389 ASN HD21 . 16744 1 333 . 1 1 32 32 ASN HD22 H 1 7.135 0.010 . 2 . . . . 389 ASN HD22 . 16744 1 334 . 1 1 32 32 ASN CA C 13 51.393 0.050 . 1 . . . . 389 ASN CA . 16744 1 335 . 1 1 32 32 ASN CB C 13 38.457 0.050 . 1 . . . . 389 ASN CB . 16744 1 336 . 1 1 32 32 ASN N N 15 120.725 0.100 . 1 . . . . 389 ASN N . 16744 1 337 . 1 1 32 32 ASN ND2 N 15 114.169 0.100 . 1 . . . . 389 ASN ND2 . 16744 1 338 . 1 1 33 33 PRO HA H 1 4.537 0.010 . 1 . . . . 390 PRO HA . 16744 1 339 . 1 1 33 33 PRO HB2 H 1 2.061 0.010 . . . . . . 390 PRO HB1 . 16744 1 340 . 1 1 33 33 PRO HB3 H 1 2.511 0.010 . 2 . . . . 390 PRO HB2 . 16744 1 341 . 1 1 33 33 PRO HD2 H 1 3.979 0.010 . . . . . . 390 PRO HD1 . 16744 1 342 . 1 1 33 33 PRO HD3 H 1 4.131 0.010 . 2 . . . . 390 PRO HD2 . 16744 1 343 . 1 1 33 33 PRO HG2 H 1 2.141 0.010 . . . . . . 390 PRO HG1 . 16744 1 344 . 1 1 33 33 PRO HG3 H 1 2.206 0.010 . 2 . . . . 390 PRO HG2 . 16744 1 345 . 1 1 33 33 PRO CA C 13 65.660 0.050 . 1 . . . . 390 PRO CA . 16744 1 346 . 1 1 33 33 PRO CB C 13 32.503 0.050 . 1 . . . . 390 PRO CB . 16744 1 347 . 1 1 33 33 PRO CD C 13 51.097 0.050 . 1 . . . . 390 PRO CD . 16744 1 348 . 1 1 33 33 PRO CG C 13 27.560 0.050 . 1 . . . . 390 PRO CG . 16744 1 349 . 1 1 34 34 VAL H H 1 8.199 0.010 . 1 . . . . 391 VAL HN . 16744 1 350 . 1 1 34 34 VAL HA H 1 3.829 0.010 . 1 . . . . 391 VAL HA . 16744 1 351 . 1 1 34 34 VAL HB H 1 2.056 0.010 . 1 . . . . 391 VAL HB . 16744 1 352 . 1 1 34 34 VAL HG11 H 1 1.065 0.010 . . . . . . 391 VAL QG1 . 16744 1 353 . 1 1 34 34 VAL HG12 H 1 1.065 0.010 . . . . . . 391 VAL QG1 . 16744 1 354 . 1 1 34 34 VAL HG13 H 1 1.065 0.010 . . . . . . 391 VAL QG1 . 16744 1 355 . 1 1 34 34 VAL HG21 H 1 0.946 0.010 . . . . . . 391 VAL QG2 . 16744 1 356 . 1 1 34 34 VAL HG22 H 1 0.946 0.010 . . . . . . 391 VAL QG2 . 16744 1 357 . 1 1 34 34 VAL HG23 H 1 0.946 0.010 . . . . . . 391 VAL QG2 . 16744 1 358 . 1 1 34 34 VAL CA C 13 65.441 0.050 . 1 . . . . 391 VAL CA . 16744 1 359 . 1 1 34 34 VAL CB C 13 31.441 0.050 . 1 . . . . 391 VAL CB . 16744 1 360 . 1 1 34 34 VAL CG1 C 13 22.433 0.050 . 2 . . . . 391 VAL CG1 . 16744 1 361 . 1 1 34 34 VAL CG2 C 13 21.000 0.050 . 2 . . . . 391 VAL CG2 . 16744 1 362 . 1 1 34 34 VAL N N 15 117.202 0.100 . 1 . . . . 391 VAL N . 16744 1 363 . 1 1 35 35 HIS H H 1 8.031 0.010 . 1 . . . . 392 HIS HN . 16744 1 364 . 1 1 35 35 HIS HA H 1 4.531 0.010 . 1 . . . . 392 HIS HA . 16744 1 365 . 1 1 35 35 HIS HB2 H 1 3.062 0.010 . . . . . . 392 HIS HB1 . 16744 1 366 . 1 1 35 35 HIS HB3 H 1 3.264 0.010 . 2 . . . . 392 HIS HB2 . 16744 1 367 . 1 1 35 35 HIS HD2 H 1 5.546 0.010 . 1 . . . . 392 HIS HD2 . 16744 1 368 . 1 1 35 35 HIS HE1 H 1 7.544 0.010 . 1 . . . . 392 HIS HE1 . 16744 1 369 . 1 1 35 35 HIS CA C 13 60.000 0.050 . 1 . . . . 392 HIS CA . 16744 1 370 . 1 1 35 35 HIS CB C 13 27.753 0.050 . 1 . . . . 392 HIS CB . 16744 1 371 . 1 1 35 35 HIS CD2 C 13 127.067 0.050 . 1 . . . . 392 HIS CD2 . 16744 1 372 . 1 1 35 35 HIS CE1 C 13 139.648 0.050 . 1 . . . . 392 HIS CE1 . 16744 1 373 . 1 1 35 35 HIS N N 15 120.235 0.100 . 1 . . . . 392 HIS N . 16744 1 374 . 1 1 36 36 PHE H H 1 7.151 0.010 . 1 . . . . 393 PHE HN . 16744 1 375 . 1 1 36 36 PHE HA H 1 4.529 0.010 . 1 . . . . 393 PHE HA . 16744 1 376 . 1 1 36 36 PHE HB2 H 1 2.998 0.010 . . . . . . 393 PHE HB1 . 16744 1 377 . 1 1 36 36 PHE HB3 H 1 3.416 0.010 . 2 . . . . 393 PHE HB2 . 16744 1 378 . 1 1 36 36 PHE HD1 H 1 7.250 0.010 . 3 . . . . 393 PHE QD . 16744 1 379 . 1 1 36 36 PHE HD2 H 1 7.250 0.010 . 3 . . . . 393 PHE QD . 16744 1 380 . 1 1 36 36 PHE HE1 H 1 6.903 0.010 . 3 . . . . 393 PHE QE . 16744 1 381 . 1 1 36 36 PHE HE2 H 1 6.903 0.010 . 3 . . . . 393 PHE QE . 16744 1 382 . 1 1 36 36 PHE HZ H 1 7.241 0.010 . 1 . . . . 393 PHE HZ . 16744 1 383 . 1 1 36 36 PHE CA C 13 59.580 0.050 . 1 . . . . 393 PHE CA . 16744 1 384 . 1 1 36 36 PHE CB C 13 38.235 0.050 . 1 . . . . 393 PHE CB . 16744 1 385 . 1 1 36 36 PHE CD1 C 13 131.383 0.050 . 3 . . . . 393 PHE CD1 . 16744 1 386 . 1 1 36 36 PHE CD2 C 13 131.383 0.050 . 3 . . . . 393 PHE CD2 . 16744 1 387 . 1 1 36 36 PHE CE1 C 13 131.404 0.050 . 3 . . . . 393 PHE CE1 . 16744 1 388 . 1 1 36 36 PHE CE2 C 13 131.404 0.050 . 3 . . . . 393 PHE CE2 . 16744 1 389 . 1 1 36 36 PHE CZ C 13 131.127 0.050 . 1 . . . . 393 PHE CZ . 16744 1 390 . 1 1 36 36 PHE N N 15 114.706 0.100 . 1 . . . . 393 PHE N . 16744 1 391 . 1 1 37 37 GLN H H 1 7.696 0.010 . 1 . . . . 394 GLN HN . 16744 1 392 . 1 1 37 37 GLN HA H 1 4.195 0.010 . 1 . . . . 394 GLN HA . 16744 1 393 . 1 1 37 37 GLN HB2 H 1 1.973 0.010 . . . . . . 394 GLN HB1 . 16744 1 394 . 1 1 37 37 GLN HB3 H 1 2.113 0.010 . 2 . . . . 394 GLN HB2 . 16744 1 395 . 1 1 37 37 GLN HE21 H 1 7.395 0.010 . 2 . . . . 394 GLN HE21 . 16744 1 396 . 1 1 37 37 GLN HE22 H 1 6.794 0.010 . 2 . . . . 394 GLN HE22 . 16744 1 397 . 1 1 37 37 GLN HG2 H 1 2.249 0.010 . . . . . . 394 GLN HG1 . 16744 1 398 . 1 1 37 37 GLN HG3 H 1 2.451 0.010 . 2 . . . . 394 GLN HG2 . 16744 1 399 . 1 1 37 37 GLN CA C 13 57.339 0.050 . 1 . . . . 394 GLN CA . 16744 1 400 . 1 1 37 37 GLN CB C 13 28.519 0.050 . 1 . . . . 394 GLN CB . 16744 1 401 . 1 1 37 37 GLN CG C 13 33.557 0.050 . 1 . . . . 394 GLN CG . 16744 1 402 . 1 1 37 37 GLN N N 15 116.954 0.100 . 1 . . . . 394 GLN N . 16744 1 403 . 1 1 37 37 GLN NE2 N 15 110.800 0.100 . 1 . . . . 394 GLN NE2 . 16744 1 404 . 1 1 38 38 HIS H H 1 7.442 0.010 . 1 . . . . 395 HIS HN . 16744 1 405 . 1 1 38 38 HIS HA H 1 4.479 0.010 . 1 . . . . 395 HIS HA . 16744 1 406 . 1 1 38 38 HIS HB2 H 1 2.765 0.010 . . . . . . 395 HIS HB1 . 16744 1 407 . 1 1 38 38 HIS HB3 H 1 2.957 0.010 . 2 . . . . 395 HIS HB2 . 16744 1 408 . 1 1 38 38 HIS HD2 H 1 7.049 0.010 . 1 . . . . 395 HIS HD2 . 16744 1 409 . 1 1 38 38 HIS HE1 H 1 8.252 0.010 . 1 . . . . 395 HIS HE1 . 16744 1 410 . 1 1 38 38 HIS CA C 13 56.410 0.050 . 1 . . . . 395 HIS CA . 16744 1 411 . 1 1 38 38 HIS CB C 13 31.699 0.050 . 1 . . . . 395 HIS CB . 16744 1 412 . 1 1 38 38 HIS CD2 C 13 119.267 0.050 . 1 . . . . 395 HIS CD2 . 16744 1 413 . 1 1 38 38 HIS CE1 C 13 137.066 0.050 . 1 . . . . 395 HIS CE1 . 16744 1 414 . 1 1 38 38 HIS N N 15 114.645 0.100 . 1 . . . . 395 HIS N . 16744 1 415 . 1 1 39 39 PHE H H 1 8.062 0.010 . 1 . . . . 396 PHE HN . 16744 1 416 . 1 1 39 39 PHE HA H 1 5.410 0.010 . 1 . . . . 396 PHE HA . 16744 1 417 . 1 1 39 39 PHE HB2 H 1 2.059 0.010 . . . . . . 396 PHE HB1 . 16744 1 418 . 1 1 39 39 PHE HB3 H 1 2.465 0.010 . 2 . . . . 396 PHE HB2 . 16744 1 419 . 1 1 39 39 PHE HD1 H 1 7.126 0.010 . 3 . . . . 396 PHE QD . 16744 1 420 . 1 1 39 39 PHE HD2 H 1 7.126 0.010 . 3 . . . . 396 PHE QD . 16744 1 421 . 1 1 39 39 PHE HE1 H 1 7.366 0.010 . 3 . . . . 396 PHE QE . 16744 1 422 . 1 1 39 39 PHE HE2 H 1 7.366 0.010 . 3 . . . . 396 PHE QE . 16744 1 423 . 1 1 39 39 PHE HZ H 1 7.313 0.010 . 1 . . . . 396 PHE HZ . 16744 1 424 . 1 1 39 39 PHE CA C 13 56.144 0.050 . 1 . . . . 396 PHE CA . 16744 1 425 . 1 1 39 39 PHE CB C 13 41.475 0.050 . 1 . . . . 396 PHE CB . 16744 1 426 . 1 1 39 39 PHE CD1 C 13 132.481 0.050 . 3 . . . . 396 PHE CD1 . 16744 1 427 . 1 1 39 39 PHE CD2 C 13 132.481 0.050 . 3 . . . . 396 PHE CD2 . 16744 1 428 . 1 1 39 39 PHE CE1 C 13 131.087 0.050 . 3 . . . . 396 PHE CE1 . 16744 1 429 . 1 1 39 39 PHE CE2 C 13 131.087 0.050 . 3 . . . . 396 PHE CE2 . 16744 1 430 . 1 1 39 39 PHE CZ C 13 129.609 0.050 . 1 . . . . 396 PHE CZ . 16744 1 431 . 1 1 39 39 PHE N N 15 117.924 0.100 . 1 . . . . 396 PHE N . 16744 1 432 . 1 1 40 40 SER H H 1 8.592 0.010 . 1 . . . . 397 SER HN . 16744 1 433 . 1 1 40 40 SER HA H 1 4.725 0.010 . 1 . . . . 397 SER HA . 16744 1 434 . 1 1 40 40 SER HB2 H 1 3.664 0.010 . . . . . . 397 SER HB1 . 16744 1 435 . 1 1 40 40 SER HB3 H 1 3.927 0.010 . 2 . . . . 397 SER HB2 . 16744 1 436 . 1 1 40 40 SER CA C 13 56.000 0.050 . 1 . . . . 397 SER CA . 16744 1 437 . 1 1 40 40 SER CB C 13 65.851 0.050 . 1 . . . . 397 SER CB . 16744 1 438 . 1 1 40 40 SER N N 15 114.837 0.100 . 1 . . . . 397 SER N . 16744 1 439 . 1 1 41 41 HIS H H 1 9.500 0.010 . 1 . . . . 398 HIS HN . 16744 1 440 . 1 1 41 41 HIS HA H 1 4.543 0.010 . 1 . . . . 398 HIS HA . 16744 1 441 . 1 1 41 41 HIS HB2 H 1 2.685 0.010 . . . . . . 398 HIS HB1 . 16744 1 442 . 1 1 41 41 HIS HB3 H 1 3.273 0.010 . 2 . . . . 398 HIS HB2 . 16744 1 443 . 1 1 41 41 HIS HD2 H 1 7.277 0.010 . 1 . . . . 398 HIS HD2 . 16744 1 444 . 1 1 41 41 HIS HE1 H 1 6.970 0.010 . 1 . . . . 398 HIS HE1 . 16744 1 445 . 1 1 41 41 HIS CA C 13 56.410 0.050 . 1 . . . . 398 HIS CA . 16744 1 446 . 1 1 41 41 HIS CB C 13 29.823 0.050 . 1 . . . . 398 HIS CB . 16744 1 447 . 1 1 41 41 HIS CD2 C 13 126.193 0.050 . 1 . . . . 398 HIS CD2 . 16744 1 448 . 1 1 41 41 HIS CE1 C 13 137.820 0.050 . 1 . . . . 398 HIS CE1 . 16744 1 449 . 1 1 41 41 HIS N N 15 120.229 0.100 . 1 . . . . 398 HIS N . 16744 1 450 . 1 1 42 42 PRO HA H 1 3.407 0.010 . 1 . . . . 399 PRO HA . 16744 1 451 . 1 1 42 42 PRO HB2 H 1 1.733 0.010 . . . . . . 399 PRO HB1 . 16744 1 452 . 1 1 42 42 PRO HB3 H 1 2.127 0.010 . 2 . . . . 399 PRO HB2 . 16744 1 453 . 1 1 42 42 PRO HD2 H 1 2.940 0.010 . . . . . . 399 PRO HD1 . 16744 1 454 . 1 1 42 42 PRO HD3 H 1 3.387 0.010 . 2 . . . . 399 PRO HD2 . 16744 1 455 . 1 1 42 42 PRO HG2 H 1 1.580 0.010 . . . . . . 399 PRO HG1 . 16744 1 456 . 1 1 42 42 PRO HG3 H 1 1.872 0.010 . 2 . . . . 399 PRO HG2 . 16744 1 457 . 1 1 42 42 PRO CA C 13 64.113 0.050 . 1 . . . . 399 PRO CA . 16744 1 458 . 1 1 42 42 PRO CB C 13 31.241 0.050 . 1 . . . . 399 PRO CB . 16744 1 459 . 1 1 42 42 PRO CD C 13 49.192 0.050 . 1 . . . . 399 PRO CD . 16744 1 460 . 1 1 42 42 PRO CG C 13 27.500 0.050 . 1 . . . . 399 PRO CG . 16744 1 461 . 1 1 43 43 GLY H H 1 8.765 0.010 . 1 . . . . 400 GLY HN . 16744 1 462 . 1 1 43 43 GLY HA2 H 1 4.482 0.010 . . . . . . 400 GLY HA1 . 16744 1 463 . 1 1 43 43 GLY HA3 H 1 3.535 0.010 . 2 . . . . 400 GLY HA2 . 16744 1 464 . 1 1 43 43 GLY CA C 13 44.590 0.050 . 1 . . . . 400 GLY CA . 16744 1 465 . 1 1 43 43 GLY N N 15 115.122 0.100 . 1 . . . . 400 GLY N . 16744 1 466 . 1 1 44 44 ASP H H 1 8.447 0.010 . 1 . . . . 401 ASP HN . 16744 1 467 . 1 1 44 44 ASP HA H 1 4.898 0.010 . 1 . . . . 401 ASP HA . 16744 1 468 . 1 1 44 44 ASP HB2 H 1 2.959 0.010 . . . . . . 401 ASP HB1 . 16744 1 469 . 1 1 44 44 ASP HB3 H 1 3.174 0.010 . 2 . . . . 401 ASP HB2 . 16744 1 470 . 1 1 44 44 ASP CA C 13 54.152 0.050 . 1 . . . . 401 ASP CA . 16744 1 471 . 1 1 44 44 ASP CB C 13 41.700 0.050 . 1 . . . . 401 ASP CB . 16744 1 472 . 1 1 44 44 ASP N N 15 121.800 0.100 . 1 . . . . 401 ASP N . 16744 1 473 . 1 1 45 45 SER H H 1 9.345 0.010 . 1 . . . . 402 SER HN . 16744 1 474 . 1 1 45 45 SER HA H 1 4.241 0.010 . 1 . . . . 402 SER HA . 16744 1 475 . 1 1 45 45 SER HB2 H 1 4.001 0.010 . 2 . . . . 402 SER QB . 16744 1 476 . 1 1 45 45 SER HB3 H 1 4.001 0.010 . 2 . . . . 402 SER QB . 16744 1 477 . 1 1 45 45 SER CA C 13 60.925 0.050 . 1 . . . . 402 SER CA . 16744 1 478 . 1 1 45 45 SER CB C 13 62.652 0.050 . 1 . . . . 402 SER CB . 16744 1 479 . 1 1 45 45 SER N N 15 119.413 0.100 . 1 . . . . 402 SER N . 16744 1 480 . 1 1 46 46 ASP H H 1 8.917 0.010 . 1 . . . . 403 ASP HN . 16744 1 481 . 1 1 46 46 ASP HA H 1 4.657 0.010 . 1 . . . . 403 ASP HA . 16744 1 482 . 1 1 46 46 ASP HB2 H 1 2.605 0.010 . . . . . . 403 ASP HB1 . 16744 1 483 . 1 1 46 46 ASP HB3 H 1 3.031 0.010 . 2 . . . . 403 ASP HB2 . 16744 1 484 . 1 1 46 46 ASP CA C 13 52.080 0.050 . 1 . . . . 403 ASP CA . 16744 1 485 . 1 1 46 46 ASP CB C 13 38.898 0.050 . 1 . . . . 403 ASP CB . 16744 1 486 . 1 1 46 46 ASP N N 15 116.521 0.100 . 1 . . . . 403 ASP N . 16744 1 487 . 1 1 47 47 TYR H H 1 7.362 0.010 . 1 . . . . 404 TYR HN . 16744 1 488 . 1 1 47 47 TYR HA H 1 4.426 0.010 . 1 . . . . 404 TYR HA . 16744 1 489 . 1 1 47 47 TYR HB2 H 1 2.907 0.010 . . . . . . 404 TYR HB1 . 16744 1 490 . 1 1 47 47 TYR HB3 H 1 3.017 0.010 . 2 . . . . 404 TYR HB2 . 16744 1 491 . 1 1 47 47 TYR HD1 H 1 7.031 0.010 . 3 . . . . 404 TYR QD . 16744 1 492 . 1 1 47 47 TYR HD2 H 1 7.031 0.010 . 3 . . . . 404 TYR QD . 16744 1 493 . 1 1 47 47 TYR HE1 H 1 6.860 0.010 . 3 . . . . 404 TYR QE . 16744 1 494 . 1 1 47 47 TYR HE2 H 1 6.860 0.010 . 3 . . . . 404 TYR QE . 16744 1 495 . 1 1 47 47 TYR CA C 13 58.989 0.050 . 1 . . . . 404 TYR CA . 16744 1 496 . 1 1 47 47 TYR CB C 13 39.542 0.050 . 1 . . . . 404 TYR CB . 16744 1 497 . 1 1 47 47 TYR CD1 C 13 133.687 0.050 . 3 . . . . 404 TYR CD1 . 16744 1 498 . 1 1 47 47 TYR CD2 C 13 133.687 0.050 . 3 . . . . 404 TYR CD2 . 16744 1 499 . 1 1 47 47 TYR CE1 C 13 117.787 0.050 . 3 . . . . 404 TYR CE1 . 16744 1 500 . 1 1 47 47 TYR CE2 C 13 117.787 0.050 . 3 . . . . 404 TYR CE2 . 16744 1 501 . 1 1 47 47 TYR N N 15 122.490 0.100 . 1 . . . . 404 TYR N . 16744 1 502 . 1 1 48 48 GLY H H 1 7.654 0.010 . 1 . . . . 405 GLY HN . 16744 1 503 . 1 1 48 48 GLY HA2 H 1 3.697 0.010 . . . . . . 405 GLY HA1 . 16744 1 504 . 1 1 48 48 GLY HA3 H 1 3.639 0.010 . 2 . . . . 405 GLY HA2 . 16744 1 505 . 1 1 48 48 GLY CA C 13 44.799 0.050 . 1 . . . . 405 GLY CA . 16744 1 506 . 1 1 48 48 GLY N N 15 114.978 0.100 . 1 . . . . 405 GLY N . 16744 1 507 . 1 1 49 49 GLY H H 1 7.213 0.010 . 1 . . . . 406 GLY HN . 16744 1 508 . 1 1 49 49 GLY HA2 H 1 3.866 0.010 . . . . . . 406 GLY HA1 . 16744 1 509 . 1 1 49 49 GLY HA3 H 1 3.828 0.010 . 2 . . . . 406 GLY HA2 . 16744 1 510 . 1 1 49 49 GLY CA C 13 44.855 0.050 . 1 . . . . 406 GLY CA . 16744 1 511 . 1 1 49 49 GLY N N 15 107.735 0.100 . 1 . . . . 406 GLY N . 16744 1 512 . 1 1 50 50 VAL H H 1 8.039 0.010 . 1 . . . . 407 VAL HN . 16744 1 513 . 1 1 50 50 VAL HA H 1 4.100 0.010 . 1 . . . . 407 VAL HA . 16744 1 514 . 1 1 50 50 VAL HB H 1 2.046 0.010 . 1 . . . . 407 VAL HB . 16744 1 515 . 1 1 50 50 VAL HG11 H 1 0.937 0.010 . . . . . . 407 VAL QG1 . 16744 1 516 . 1 1 50 50 VAL HG12 H 1 0.937 0.010 . . . . . . 407 VAL QG1 . 16744 1 517 . 1 1 50 50 VAL HG13 H 1 0.937 0.010 . . . . . . 407 VAL QG1 . 16744 1 518 . 1 1 50 50 VAL HG21 H 1 0.907 0.010 . . . . . . 407 VAL QG2 . 16744 1 519 . 1 1 50 50 VAL HG22 H 1 0.907 0.010 . . . . . . 407 VAL QG2 . 16744 1 520 . 1 1 50 50 VAL HG23 H 1 0.907 0.010 . . . . . . 407 VAL QG2 . 16744 1 521 . 1 1 50 50 VAL CA C 13 62.074 0.050 . 1 . . . . 407 VAL CA . 16744 1 522 . 1 1 50 50 VAL CB C 13 32.834 0.050 . 1 . . . . 407 VAL CB . 16744 1 523 . 1 1 50 50 VAL CG1 C 13 20.628 0.050 . 2 . . . . 407 VAL CG1 . 16744 1 524 . 1 1 50 50 VAL CG2 C 13 20.112 0.050 . 2 . . . . 407 VAL CG2 . 16744 1 525 . 1 1 50 50 VAL N N 15 119.027 0.100 . 1 . . . . 407 VAL N . 16744 1 526 . 1 1 51 51 GLN H H 1 8.443 0.010 . 1 . . . . 408 GLN HN . 16744 1 527 . 1 1 51 51 GLN HA H 1 4.391 0.010 . 1 . . . . 408 GLN HA . 16744 1 528 . 1 1 51 51 GLN HB2 H 1 1.955 0.010 . . . . . . 408 GLN HB1 . 16744 1 529 . 1 1 51 51 GLN HB3 H 1 2.116 0.010 . 2 . . . . 408 GLN HB2 . 16744 1 530 . 1 1 51 51 GLN HE21 H 1 7.467 0.010 . 2 . . . . 408 GLN HE21 . 16744 1 531 . 1 1 51 51 GLN HE22 H 1 6.796 0.010 . 2 . . . . 408 GLN HE22 . 16744 1 532 . 1 1 51 51 GLN HG2 H 1 2.313 0.010 . 2 . . . . 408 GLN QG . 16744 1 533 . 1 1 51 51 GLN HG3 H 1 2.313 0.010 . 2 . . . . 408 GLN QG . 16744 1 534 . 1 1 51 51 GLN CA C 13 55.483 0.050 . 1 . . . . 408 GLN CA . 16744 1 535 . 1 1 51 51 GLN CB C 13 30.113 0.050 . 1 . . . . 408 GLN CB . 16744 1 536 . 1 1 51 51 GLN CG C 13 33.695 0.050 . 1 . . . . 408 GLN CG . 16744 1 537 . 1 1 51 51 GLN N N 15 124.634 0.100 . 1 . . . . 408 GLN N . 16744 1 538 . 1 1 51 51 GLN NE2 N 15 112.208 0.100 . 1 . . . . 408 GLN NE2 . 16744 1 539 . 1 1 52 52 ILE H H 1 8.279 0.010 . 1 . . . . 409 ILE HN . 16744 1 540 . 1 1 52 52 ILE HA H 1 4.208 0.010 . 1 . . . . 409 ILE HA . 16744 1 541 . 1 1 52 52 ILE HB H 1 1.833 0.010 . 1 . . . . 409 ILE HB . 16744 1 542 . 1 1 52 52 ILE HD11 H 1 0.831 0.010 . . . . . . 409 ILE QD1 . 16744 1 543 . 1 1 52 52 ILE HD12 H 1 0.831 0.010 . . . . . . 409 ILE QD1 . 16744 1 544 . 1 1 52 52 ILE HD13 H 1 0.831 0.010 . . . . . . 409 ILE QD1 . 16744 1 545 . 1 1 52 52 ILE HG12 H 1 1.167 0.010 . . . . . . 409 ILE HG11 . 16744 1 546 . 1 1 52 52 ILE HG13 H 1 1.458 0.010 . 2 . . . . 409 ILE HG12 . 16744 1 547 . 1 1 52 52 ILE HG21 H 1 0.875 0.010 . . . . . . 409 ILE QG2 . 16744 1 548 . 1 1 52 52 ILE HG22 H 1 0.875 0.010 . . . . . . 409 ILE QG2 . 16744 1 549 . 1 1 52 52 ILE HG23 H 1 0.875 0.010 . . . . . . 409 ILE QG2 . 16744 1 550 . 1 1 52 52 ILE CA C 13 60.660 0.050 . 1 . . . . 409 ILE CA . 16744 1 551 . 1 1 52 52 ILE CB C 13 38.613 0.050 . 1 . . . . 409 ILE CB . 16744 1 552 . 1 1 52 52 ILE CD1 C 13 12.664 0.050 . 1 . . . . 409 ILE CD1 . 16744 1 553 . 1 1 52 52 ILE CG1 C 13 27.177 0.050 . 1 . . . . 409 ILE CG1 . 16744 1 554 . 1 1 52 52 ILE CG2 C 13 17.467 0.050 . 1 . . . . 409 ILE CG2 . 16744 1 555 . 1 1 52 52 ILE N N 15 123.316 0.100 . 1 . . . . 409 ILE N . 16744 1 556 . 1 1 53 53 VAL H H 1 8.246 0.010 . 1 . . . . 410 VAL HN . 16744 1 557 . 1 1 53 53 VAL HA H 1 4.201 0.010 . 1 . . . . 410 VAL HA . 16744 1 558 . 1 1 53 53 VAL HB H 1 2.039 0.010 . 1 . . . . 410 VAL HB . 16744 1 559 . 1 1 53 53 VAL HG11 H 1 0.935 0.010 . . . . . . 410 VAL QG1 . 16744 1 560 . 1 1 53 53 VAL HG12 H 1 0.935 0.010 . . . . . . 410 VAL QG1 . 16744 1 561 . 1 1 53 53 VAL HG13 H 1 0.935 0.010 . . . . . . 410 VAL QG1 . 16744 1 562 . 1 1 53 53 VAL HG21 H 1 0.938 0.010 . . . . . . 410 VAL QG2 . 16744 1 563 . 1 1 53 53 VAL HG22 H 1 0.938 0.010 . . . . . . 410 VAL QG2 . 16744 1 564 . 1 1 53 53 VAL HG23 H 1 0.938 0.010 . . . . . . 410 VAL QG2 . 16744 1 565 . 1 1 53 53 VAL CA C 13 62.098 0.050 . 1 . . . . 410 VAL CA . 16744 1 566 . 1 1 53 53 VAL CB C 13 32.769 0.050 . 1 . . . . 410 VAL CB . 16744 1 567 . 1 1 53 53 VAL CG1 C 13 21.100 0.050 . 2 . . . . 410 VAL CG1 . 16744 1 568 . 1 1 53 53 VAL CG2 C 13 20.600 0.050 . 2 . . . . 410 VAL CG2 . 16744 1 569 . 1 1 53 53 VAL N N 15 124.801 0.100 . 1 . . . . 410 VAL N . 16744 1 570 . 1 1 54 54 GLY H H 1 8.596 0.010 . 1 . . . . 411 GLY HN . 16744 1 571 . 1 1 54 54 GLY HA2 H 1 3.971 0.010 . . . . . . 411 GLY HA1 . 16744 1 572 . 1 1 54 54 GLY HA3 H 1 3.952 0.010 . 2 . . . . 411 GLY HA2 . 16744 1 573 . 1 1 54 54 GLY CA C 13 45.112 0.050 . 1 . . . . 411 GLY CA . 16744 1 574 . 1 1 54 54 GLY N N 15 112.879 0.100 . 1 . . . . 411 GLY N . 16744 1 575 . 1 1 55 55 GLN H H 1 8.295 0.010 . 1 . . . . 412 GLN HN . 16744 1 576 . 1 1 55 55 GLN HA H 1 4.388 0.010 . 1 . . . . 412 GLN HA . 16744 1 577 . 1 1 55 55 GLN HB2 H 1 1.948 0.010 . . . . . . 412 GLN HB1 . 16744 1 578 . 1 1 55 55 GLN HB3 H 1 2.040 0.010 . 2 . . . . 412 GLN HB2 . 16744 1 579 . 1 1 55 55 GLN HE21 H 1 7.568 0.010 . 2 . . . . 412 GLN HE21 . 16744 1 580 . 1 1 55 55 GLN HE22 H 1 6.864 0.010 . 2 . . . . 412 GLN HE22 . 16744 1 581 . 1 1 55 55 GLN HG2 H 1 2.313 0.010 . 2 . . . . 412 GLN QG . 16744 1 582 . 1 1 55 55 GLN HG3 H 1 2.313 0.010 . 2 . . . . 412 GLN QG . 16744 1 583 . 1 1 55 55 GLN CA C 13 55.147 0.050 . 1 . . . . 412 GLN CA . 16744 1 584 . 1 1 55 55 GLN CB C 13 29.581 0.050 . 1 . . . . 412 GLN CB . 16744 1 585 . 1 1 55 55 GLN CG C 13 33.699 0.050 . 1 . . . . 412 GLN CG . 16744 1 586 . 1 1 55 55 GLN N N 15 119.797 0.100 . 1 . . . . 412 GLN N . 16744 1 587 . 1 1 55 55 GLN NE2 N 15 112.239 0.100 . 1 . . . . 412 GLN NE2 . 16744 1 588 . 1 1 56 56 ASP H H 1 8.485 0.010 . 1 . . . . 413 ASP HN . 16744 1 589 . 1 1 56 56 ASP HA H 1 4.602 0.010 . 1 . . . . 413 ASP HA . 16744 1 590 . 1 1 56 56 ASP HB2 H 1 2.500 0.010 . . . . . . 413 ASP HB1 . 16744 1 591 . 1 1 56 56 ASP HB3 H 1 2.732 0.010 . 2 . . . . 413 ASP HB2 . 16744 1 592 . 1 1 56 56 ASP CA C 13 54.150 0.050 . 1 . . . . 413 ASP CA . 16744 1 593 . 1 1 56 56 ASP CB C 13 41.334 0.050 . 1 . . . . 413 ASP CB . 16744 1 594 . 1 1 56 56 ASP N N 15 121.666 0.100 . 1 . . . . 413 ASP N . 16744 1 595 . 1 1 57 57 GLU H H 1 8.521 0.010 . 1 . . . . 414 GLU HN . 16744 1 596 . 1 1 57 57 GLU HA H 1 4.369 0.010 . 1 . . . . 414 GLU HA . 16744 1 597 . 1 1 57 57 GLU HB2 H 1 1.958 0.010 . . . . . . 414 GLU HB1 . 16744 1 598 . 1 1 57 57 GLU HB3 H 1 2.123 0.010 . 2 . . . . 414 GLU HB2 . 16744 1 599 . 1 1 57 57 GLU HG2 H 1 2.251 0.010 . 2 . . . . 414 GLU QG . 16744 1 600 . 1 1 57 57 GLU HG3 H 1 2.251 0.010 . 2 . . . . 414 GLU QG . 16744 1 601 . 1 1 57 57 GLU CA C 13 56.476 0.050 . 1 . . . . 414 GLU CA . 16744 1 602 . 1 1 57 57 GLU CB C 13 30.178 0.050 . 1 . . . . 414 GLU CB . 16744 1 603 . 1 1 57 57 GLU CG C 13 36.150 0.050 . 1 . . . . 414 GLU CG . 16744 1 604 . 1 1 57 57 GLU N N 15 121.989 0.100 . 1 . . . . 414 GLU N . 16744 1 605 . 1 1 58 58 THR H H 1 8.280 0.010 . 1 . . . . 415 THR HN . 16744 1 606 . 1 1 58 58 THR HA H 1 4.249 0.010 . 1 . . . . 415 THR HA . 16744 1 607 . 1 1 58 58 THR HB H 1 4.166 0.010 . 1 . . . . 415 THR HB . 16744 1 608 . 1 1 58 58 THR HG21 H 1 1.179 0.010 . . . . . . 415 THR QG2 . 16744 1 609 . 1 1 58 58 THR HG22 H 1 1.179 0.010 . . . . . . 415 THR QG2 . 16744 1 610 . 1 1 58 58 THR HG23 H 1 1.179 0.010 . . . . . . 415 THR QG2 . 16744 1 611 . 1 1 58 58 THR CA C 13 62.098 0.050 . 1 . . . . 415 THR CA . 16744 1 612 . 1 1 58 58 THR CB C 13 69.807 0.050 . 1 . . . . 415 THR CB . 16744 1 613 . 1 1 58 58 THR CG2 C 13 21.556 0.050 . 1 . . . . 415 THR CG2 . 16744 1 614 . 1 1 58 58 THR N N 15 114.997 0.100 . 1 . . . . 415 THR N . 16744 1 615 . 1 1 59 59 ASP H H 1 8.270 0.010 . 1 . . . . 416 ASP HN . 16744 1 616 . 1 1 59 59 ASP HA H 1 4.610 0.010 . 1 . . . . 416 ASP HA . 16744 1 617 . 1 1 59 59 ASP HB2 H 1 2.589 0.010 . . . . . . 416 ASP HB1 . 16744 1 618 . 1 1 59 59 ASP HB3 H 1 2.831 0.010 . 2 . . . . 416 ASP HB2 . 16744 1 619 . 1 1 59 59 ASP CA C 13 53.621 0.050 . 1 . . . . 416 ASP CA . 16744 1 620 . 1 1 59 59 ASP CB C 13 41.132 0.050 . 1 . . . . 416 ASP CB . 16744 1 621 . 1 1 59 59 ASP N N 15 123.243 0.100 . 1 . . . . 416 ASP N . 16744 1 622 . 1 1 60 60 ASP H H 1 8.404 0.010 . 1 . . . . 417 ASP HN . 16744 1 623 . 1 1 60 60 ASP HA H 1 4.658 0.010 . 1 . . . . 417 ASP HA . 16744 1 624 . 1 1 60 60 ASP HB2 H 1 2.668 0.010 . 2 . . . . 417 ASP QB . 16744 1 625 . 1 1 60 60 ASP HB3 H 1 2.668 0.010 . 2 . . . . 417 ASP QB . 16744 1 626 . 1 1 60 60 ASP CA C 13 53.463 0.050 . 1 . . . . 417 ASP CA . 16744 1 627 . 1 1 60 60 ASP CB C 13 40.900 0.050 . 1 . . . . 417 ASP CB . 16744 1 628 . 1 1 60 60 ASP N N 15 123.810 0.100 . 1 . . . . 417 ASP N . 16744 1 629 . 1 1 61 61 ARG H H 1 7.879 0.010 . 1 . . . . 418 ARG HN . 16744 1 630 . 1 1 61 61 ARG HA H 1 4.356 0.010 . 1 . . . . 418 ARG HA . 16744 1 631 . 1 1 61 61 ARG HB2 H 1 1.632 0.010 . . . . . . 418 ARG HB1 . 16744 1 632 . 1 1 61 61 ARG HB3 H 1 1.682 0.010 . 2 . . . . 418 ARG HB2 . 16744 1 633 . 1 1 61 61 ARG HD2 H 1 2.752 0.010 . . . . . . 418 ARG HD1 . 16744 1 634 . 1 1 61 61 ARG HD3 H 1 3.228 0.010 . 2 . . . . 418 ARG HD2 . 16744 1 635 . 1 1 61 61 ARG HE H 1 8.069 0.010 . 1 . . . . 418 ARG HE . 16744 1 636 . 1 1 61 61 ARG HG2 H 1 1.628 0.010 . . . . . . 418 ARG HG1 . 16744 1 637 . 1 1 61 61 ARG HG3 H 1 1.763 0.010 . 2 . . . . 418 ARG HG2 . 16744 1 638 . 1 1 61 61 ARG HH11 H 1 7.157 0.010 . . . . . . 418 ARG HH11 . 16744 1 639 . 1 1 61 61 ARG HH12 H 1 7.157 0.010 . . . . . . 418 ARG HH12 . 16744 1 640 . 1 1 61 61 ARG HH21 H 1 6.403 0.010 . . . . . . 418 ARG HH21 . 16744 1 641 . 1 1 61 61 ARG HH22 H 1 6.403 0.010 . . . . . . 418 ARG HH22 . 16744 1 642 . 1 1 61 61 ARG CA C 13 54.820 0.050 . 1 . . . . 418 ARG CA . 16744 1 643 . 1 1 61 61 ARG CB C 13 30.300 0.050 . 1 . . . . 418 ARG CB . 16744 1 644 . 1 1 61 61 ARG CD C 13 43.651 0.050 . 1 . . . . 418 ARG CD . 16744 1 645 . 1 1 61 61 ARG CG C 13 26.234 0.050 . 1 . . . . 418 ARG CG . 16744 1 646 . 1 1 61 61 ARG N N 15 121.217 0.100 . 1 . . . . 418 ARG N . 16744 1 647 . 1 1 61 61 ARG NE N 15 84.678 0.100 . 1 . . . . 418 ARG NE . 16744 1 648 . 1 1 62 62 PRO HA H 1 4.495 0.010 . 1 . . . . 419 PRO HA . 16744 1 649 . 1 1 62 62 PRO HB2 H 1 1.949 0.010 . . . . . . 419 PRO HB1 . 16744 1 650 . 1 1 62 62 PRO HB3 H 1 2.301 0.010 . 2 . . . . 419 PRO HB2 . 16744 1 651 . 1 1 62 62 PRO HD2 H 1 3.640 0.010 . . . . . . 419 PRO HD1 . 16744 1 652 . 1 1 62 62 PRO HD3 H 1 3.713 0.010 . 2 . . . . 419 PRO HD2 . 16744 1 653 . 1 1 62 62 PRO HG2 H 1 1.800 0.010 . . . . . . 419 PRO HG1 . 16744 1 654 . 1 1 62 62 PRO HG3 H 1 1.819 0.010 . 2 . . . . 419 PRO HG2 . 16744 1 655 . 1 1 62 62 PRO CA C 13 61.856 0.050 . 1 . . . . 419 PRO CA . 16744 1 656 . 1 1 62 62 PRO CB C 13 31.706 0.050 . 1 . . . . 419 PRO CB . 16744 1 657 . 1 1 62 62 PRO CD C 13 49.951 0.050 . 1 . . . . 419 PRO CD . 16744 1 658 . 1 1 62 62 PRO CG C 13 26.973 0.050 . 1 . . . . 419 PRO CG . 16744 1 659 . 1 1 63 63 GLU H H 1 8.578 0.010 . 1 . . . . 420 GLU HN . 16744 1 660 . 1 1 63 63 GLU HA H 1 4.187 0.010 . 1 . . . . 420 GLU HA . 16744 1 661 . 1 1 63 63 GLU HB2 H 1 1.830 0.010 . . . . . . 420 GLU HB1 . 16744 1 662 . 1 1 63 63 GLU HB3 H 1 1.855 0.010 . 2 . . . . 420 GLU HB2 . 16744 1 663 . 1 1 63 63 GLU HG2 H 1 2.147 0.010 . . . . . . 420 GLU HG1 . 16744 1 664 . 1 1 63 63 GLU HG3 H 1 2.186 0.010 . 2 . . . . 420 GLU HG2 . 16744 1 665 . 1 1 63 63 GLU CA C 13 55.740 0.050 . 1 . . . . 420 GLU CA . 16744 1 666 . 1 1 63 63 GLU CB C 13 30.246 0.050 . 1 . . . . 420 GLU CB . 16744 1 667 . 1 1 63 63 GLU CG C 13 36.222 0.050 . 1 . . . . 420 GLU CG . 16744 1 668 . 1 1 63 63 GLU N N 15 120.635 0.100 . 1 . . . . 420 GLU N . 16744 1 669 . 1 1 64 64 CYS H H 1 8.277 0.010 . 1 . . . . 421 CYS HN . 16744 1 670 . 1 1 64 64 CYS HA H 1 4.069 0.010 . 1 . . . . 421 CYS HA . 16744 1 671 . 1 1 64 64 CYS HB2 H 1 1.763 0.010 . . . . . . 421 CYS HB1 . 16744 1 672 . 1 1 64 64 CYS HB3 H 1 2.373 0.010 . 2 . . . . 421 CYS HB2 . 16744 1 673 . 1 1 64 64 CYS CA C 13 57.265 0.050 . 1 . . . . 421 CYS CA . 16744 1 674 . 1 1 64 64 CYS CB C 13 29.183 0.050 . 1 . . . . 421 CYS CB . 16744 1 675 . 1 1 64 64 CYS N N 15 127.078 0.100 . 1 . . . . 421 CYS N . 16744 1 676 . 1 1 65 65 PRO HA H 1 4.326 0.010 . 1 . . . . 422 PRO HA . 16744 1 677 . 1 1 65 65 PRO HB2 H 1 1.477 0.010 . . . . . . 422 PRO HB1 . 16744 1 678 . 1 1 65 65 PRO HB3 H 1 2.098 0.010 . 2 . . . . 422 PRO HB2 . 16744 1 679 . 1 1 65 65 PRO HD2 H 1 3.419 0.010 . . . . . . 422 PRO HD1 . 16744 1 680 . 1 1 65 65 PRO HD3 H 1 3.517 0.010 . 2 . . . . 422 PRO HD2 . 16744 1 681 . 1 1 65 65 PRO HG2 H 1 1.125 0.010 . . . . . . 422 PRO HG1 . 16744 1 682 . 1 1 65 65 PRO HG3 H 1 1.715 0.010 . 2 . . . . 422 PRO HG2 . 16744 1 683 . 1 1 65 65 PRO CA C 13 63.847 0.050 . 1 . . . . 422 PRO CA . 16744 1 684 . 1 1 65 65 PRO CB C 13 31.972 0.050 . 1 . . . . 422 PRO CB . 16744 1 685 . 1 1 65 65 PRO CD C 13 51.373 0.050 . 1 . . . . 422 PRO CD . 16744 1 686 . 1 1 65 65 PRO CG C 13 26.067 0.050 . 1 . . . . 422 PRO CG . 16744 1 687 . 1 1 66 66 TYR H H 1 8.591 0.010 . 1 . . . . 423 TYR HN . 16744 1 688 . 1 1 66 66 TYR HA H 1 4.501 0.010 . 1 . . . . 423 TYR HA . 16744 1 689 . 1 1 66 66 TYR HB2 H 1 2.943 0.010 . . . . . . 423 TYR HB1 . 16744 1 690 . 1 1 66 66 TYR HB3 H 1 3.128 0.010 . 2 . . . . 423 TYR HB2 . 16744 1 691 . 1 1 66 66 TYR HD1 H 1 7.137 0.010 . 3 . . . . 423 TYR QD . 16744 1 692 . 1 1 66 66 TYR HD2 H 1 7.137 0.010 . 3 . . . . 423 TYR QD . 16744 1 693 . 1 1 66 66 TYR HE1 H 1 6.702 0.010 . 3 . . . . 423 TYR QE . 16744 1 694 . 1 1 66 66 TYR HE2 H 1 6.702 0.010 . 3 . . . . 423 TYR QE . 16744 1 695 . 1 1 66 66 TYR CA C 13 58.404 0.050 . 1 . . . . 423 TYR CA . 16744 1 696 . 1 1 66 66 TYR CB C 13 37.405 0.050 . 1 . . . . 423 TYR CB . 16744 1 697 . 1 1 66 66 TYR CD1 C 13 132.787 0.050 . 3 . . . . 423 TYR CD1 . 16744 1 698 . 1 1 66 66 TYR CD2 C 13 132.787 0.050 . 3 . . . . 423 TYR CD2 . 16744 1 699 . 1 1 66 66 TYR CE1 C 13 117.722 0.050 . 3 . . . . 423 TYR CE1 . 16744 1 700 . 1 1 66 66 TYR CE2 C 13 117.722 0.050 . 3 . . . . 423 TYR CE2 . 16744 1 701 . 1 1 66 66 TYR N N 15 119.545 0.100 . 1 . . . . 423 TYR N . 16744 1 702 . 1 1 67 67 GLY H H 1 7.535 0.010 . 1 . . . . 424 GLY HN . 16744 1 703 . 1 1 67 67 GLY HA2 H 1 4.345 0.010 . . . . . . 424 GLY HA1 . 16744 1 704 . 1 1 67 67 GLY HA3 H 1 3.996 0.010 . 2 . . . . 424 GLY HA2 . 16744 1 705 . 1 1 67 67 GLY CA C 13 45.639 0.050 . 1 . . . . 424 GLY CA . 16744 1 706 . 1 1 67 67 GLY N N 15 107.498 0.100 . 1 . . . . 424 GLY N . 16744 1 707 . 1 1 68 68 PRO HA H 1 4.518 0.010 . 1 . . . . 425 PRO HA . 16744 1 708 . 1 1 68 68 PRO HB2 H 1 2.061 0.010 . . . . . . 425 PRO HB1 . 16744 1 709 . 1 1 68 68 PRO HB3 H 1 2.424 0.010 . 2 . . . . 425 PRO HB2 . 16744 1 710 . 1 1 68 68 PRO HD2 H 1 3.720 0.010 . . . . . . 425 PRO HD1 . 16744 1 711 . 1 1 68 68 PRO HD3 H 1 3.934 0.010 . 2 . . . . 425 PRO HD2 . 16744 1 712 . 1 1 68 68 PRO HG2 H 1 2.068 0.010 . 2 . . . . 425 PRO QG . 16744 1 713 . 1 1 68 68 PRO HG3 H 1 2.068 0.010 . 2 . . . . 425 PRO QG . 16744 1 714 . 1 1 68 68 PRO CA C 13 64.378 0.050 . 1 . . . . 425 PRO CA . 16744 1 715 . 1 1 68 68 PRO CB C 13 32.105 0.050 . 1 . . . . 425 PRO CB . 16744 1 716 . 1 1 68 68 PRO CD C 13 50.433 0.050 . 1 . . . . 425 PRO CD . 16744 1 717 . 1 1 68 68 PRO CG C 13 27.058 0.050 . 1 . . . . 425 PRO CG . 16744 1 718 . 1 1 69 69 SER H H 1 8.103 0.010 . 1 . . . . 426 SER HN . 16744 1 719 . 1 1 69 69 SER HA H 1 4.521 0.010 . 1 . . . . 426 SER HA . 16744 1 720 . 1 1 69 69 SER HB2 H 1 3.986 0.010 . . . . . . 426 SER HB1 . 16744 1 721 . 1 1 69 69 SER HB3 H 1 4.030 0.010 . 2 . . . . 426 SER HB2 . 16744 1 722 . 1 1 69 69 SER CA C 13 57.613 0.050 . 1 . . . . 426 SER CA . 16744 1 723 . 1 1 69 69 SER CB C 13 62.924 0.050 . 1 . . . . 426 SER CB . 16744 1 724 . 1 1 69 69 SER N N 15 112.784 0.100 . 1 . . . . 426 SER N . 16744 1 725 . 1 1 70 70 CYS H H 1 7.578 0.010 . 1 . . . . 427 CYS HN . 16744 1 726 . 1 1 70 70 CYS HA H 1 3.698 0.010 . 1 . . . . 427 CYS HA . 16744 1 727 . 1 1 70 70 CYS HB2 H 1 3.026 0.010 . . . . . . 427 CYS HB1 . 16744 1 728 . 1 1 70 70 CYS HB3 H 1 3.315 0.010 . 2 . . . . 427 CYS HB2 . 16744 1 729 . 1 1 70 70 CYS CA C 13 61.508 0.050 . 1 . . . . 427 CYS CA . 16744 1 730 . 1 1 70 70 CYS CB C 13 29.575 0.050 . 1 . . . . 427 CYS CB . 16744 1 731 . 1 1 70 70 CYS N N 15 123.438 0.100 . 1 . . . . 427 CYS N . 16744 1 732 . 1 1 71 71 TYR H H 1 7.642 0.010 . 1 . . . . 428 TYR HN . 16744 1 733 . 1 1 71 71 TYR HA H 1 4.739 0.010 . 1 . . . . 428 TYR HA . 16744 1 734 . 1 1 71 71 TYR HB2 H 1 2.954 0.010 . . . . . . 428 TYR HB1 . 16744 1 735 . 1 1 71 71 TYR HB3 H 1 3.101 0.010 . 2 . . . . 428 TYR HB2 . 16744 1 736 . 1 1 71 71 TYR HD1 H 1 7.039 0.010 . 3 . . . . 428 TYR QD . 16744 1 737 . 1 1 71 71 TYR HD2 H 1 7.039 0.010 . 3 . . . . 428 TYR QD . 16744 1 738 . 1 1 71 71 TYR HE1 H 1 6.692 0.010 . 3 . . . . 428 TYR QE . 16744 1 739 . 1 1 71 71 TYR HE2 H 1 6.692 0.010 . 3 . . . . 428 TYR QE . 16744 1 740 . 1 1 71 71 TYR CA C 13 56.409 0.050 . 1 . . . . 428 TYR CA . 16744 1 741 . 1 1 71 71 TYR CB C 13 38.147 0.050 . 1 . . . . 428 TYR CB . 16744 1 742 . 1 1 71 71 TYR CD1 C 13 133.452 0.050 . 3 . . . . 428 TYR CD1 . 16744 1 743 . 1 1 71 71 TYR CD2 C 13 133.452 0.050 . 3 . . . . 428 TYR CD2 . 16744 1 744 . 1 1 71 71 TYR CE1 C 13 118.017 0.050 . 3 . . . . 428 TYR CE1 . 16744 1 745 . 1 1 71 71 TYR CE2 C 13 118.017 0.050 . 3 . . . . 428 TYR CE2 . 16744 1 746 . 1 1 71 71 TYR N N 15 126.347 0.100 . 1 . . . . 428 TYR N . 16744 1 747 . 1 1 72 72 ARG H H 1 7.977 0.010 . 1 . . . . 429 ARG HN . 16744 1 748 . 1 1 72 72 ARG HA H 1 3.960 0.010 . 1 . . . . 429 ARG HA . 16744 1 749 . 1 1 72 72 ARG HB2 H 1 1.141 0.010 . . . . . . 429 ARG HB1 . 16744 1 750 . 1 1 72 72 ARG HB3 H 1 1.425 0.010 . 2 . . . . 429 ARG HB2 . 16744 1 751 . 1 1 72 72 ARG HD2 H 1 2.331 0.010 . . . . . . 429 ARG HD1 . 16744 1 752 . 1 1 72 72 ARG HD3 H 1 2.400 0.010 . 2 . . . . 429 ARG HD2 . 16744 1 753 . 1 1 72 72 ARG HG2 H 1 0.976 0.010 . . . . . . 429 ARG HG1 . 16744 1 754 . 1 1 72 72 ARG HG3 H 1 1.141 0.010 . 2 . . . . 429 ARG HG2 . 16744 1 755 . 1 1 72 72 ARG CA C 13 56.784 0.050 . 1 . . . . 429 ARG CA . 16744 1 756 . 1 1 72 72 ARG CB C 13 29.542 0.050 . 1 . . . . 429 ARG CB . 16744 1 757 . 1 1 72 72 ARG CD C 13 42.019 0.050 . 1 . . . . 429 ARG CD . 16744 1 758 . 1 1 72 72 ARG CG C 13 26.512 0.050 . 1 . . . . 429 ARG CG . 16744 1 759 . 1 1 72 72 ARG N N 15 123.893 0.100 . 1 . . . . 429 ARG N . 16744 1 760 . 1 1 73 73 LYS HA H 1 4.303 0.010 . 1 . . . . 430 LYS HA . 16744 1 761 . 1 1 73 73 LYS HB2 H 1 1.726 0.010 . . . . . . 430 LYS HB1 . 16744 1 762 . 1 1 73 73 LYS HB3 H 1 1.946 0.010 . 2 . . . . 430 LYS HB2 . 16744 1 763 . 1 1 73 73 LYS HD2 H 1 1.608 0.010 . . . . . . 430 LYS HD1 . 16744 1 764 . 1 1 73 73 LYS HD3 H 1 1.634 0.010 . 2 . . . . 430 LYS HD2 . 16744 1 765 . 1 1 73 73 LYS HE2 H 1 2.980 0.010 . 2 . . . . 430 LYS QE . 16744 1 766 . 1 1 73 73 LYS HE3 H 1 2.980 0.010 . 2 . . . . 430 LYS QE . 16744 1 767 . 1 1 73 73 LYS HG2 H 1 1.392 0.010 . . . . . . 430 LYS HG1 . 16744 1 768 . 1 1 73 73 LYS HG3 H 1 1.455 0.010 . 2 . . . . 430 LYS HG2 . 16744 1 769 . 1 1 73 73 LYS CA C 13 55.672 0.050 . 1 . . . . 430 LYS CA . 16744 1 770 . 1 1 73 73 LYS CB C 13 33.165 0.050 . 1 . . . . 430 LYS CB . 16744 1 771 . 1 1 73 73 LYS CD C 13 28.584 0.050 . 1 . . . . 430 LYS CD . 16744 1 772 . 1 1 73 73 LYS CE C 13 41.805 0.050 . 1 . . . . 430 LYS CE . 16744 1 773 . 1 1 73 73 LYS CG C 13 24.334 0.050 . 1 . . . . 430 LYS CG . 16744 1 774 . 1 1 74 74 ASN H H 1 8.043 0.010 . 1 . . . . 431 ASN HN . 16744 1 775 . 1 1 74 74 ASN HA H 1 4.844 0.010 . 1 . . . . 431 ASN HA . 16744 1 776 . 1 1 74 74 ASN HB2 H 1 2.810 0.010 . . . . . . 431 ASN HB1 . 16744 1 777 . 1 1 74 74 ASN HB3 H 1 3.021 0.010 . 2 . . . . 431 ASN HB2 . 16744 1 778 . 1 1 74 74 ASN HD21 H 1 7.844 0.010 . 2 . . . . 431 ASN HD21 . 16744 1 779 . 1 1 74 74 ASN HD22 H 1 7.263 0.010 . 2 . . . . 431 ASN HD22 . 16744 1 780 . 1 1 74 74 ASN CA C 13 52.066 0.050 . 1 . . . . 431 ASN CA . 16744 1 781 . 1 1 74 74 ASN CB C 13 38.673 0.050 . 1 . . . . 431 ASN CB . 16744 1 782 . 1 1 74 74 ASN N N 15 119.707 0.100 . 1 . . . . 431 ASN N . 16744 1 783 . 1 1 74 74 ASN ND2 N 15 114.679 0.100 . 1 . . . . 431 ASN ND2 . 16744 1 784 . 1 1 75 75 PRO HA H 1 4.212 0.010 . 1 . . . . 432 PRO HA . 16744 1 785 . 1 1 75 75 PRO HB2 H 1 2.035 0.010 . . . . . . 432 PRO HB1 . 16744 1 786 . 1 1 75 75 PRO HB3 H 1 2.429 0.010 . 2 . . . . 432 PRO HB2 . 16744 1 787 . 1 1 75 75 PRO HD2 H 1 3.915 0.010 . . . . . . 432 PRO HD1 . 16744 1 788 . 1 1 75 75 PRO HD3 H 1 4.057 0.010 . 2 . . . . 432 PRO HD2 . 16744 1 789 . 1 1 75 75 PRO HG2 H 1 2.107 0.010 . . . . . . 432 PRO HG1 . 16744 1 790 . 1 1 75 75 PRO HG3 H 1 2.197 0.010 . 2 . . . . 432 PRO HG2 . 16744 1 791 . 1 1 75 75 PRO CA C 13 65.574 0.050 . 1 . . . . 432 PRO CA . 16744 1 792 . 1 1 75 75 PRO CB C 13 31.772 0.050 . 1 . . . . 432 PRO CB . 16744 1 793 . 1 1 75 75 PRO CD C 13 51.230 0.050 . 1 . . . . 432 PRO CD . 16744 1 794 . 1 1 75 75 PRO CG C 13 27.450 0.050 . 1 . . . . 432 PRO CG . 16744 1 795 . 1 1 76 76 GLN H H 1 8.420 0.010 . 1 . . . . 433 GLN HN . 16744 1 796 . 1 1 76 76 GLN HA H 1 4.055 0.010 . 1 . . . . 433 GLN HA . 16744 1 797 . 1 1 76 76 GLN HB2 H 1 2.068 0.010 . . . . . . 433 GLN HB1 . 16744 1 798 . 1 1 76 76 GLN HB3 H 1 2.187 0.010 . 2 . . . . 433 GLN HB2 . 16744 1 799 . 1 1 76 76 GLN HE21 H 1 7.791 0.010 . 2 . . . . 433 GLN HE21 . 16744 1 800 . 1 1 76 76 GLN HE22 H 1 6.869 0.010 . 2 . . . . 433 GLN HE22 . 16744 1 801 . 1 1 76 76 GLN HG2 H 1 2.465 0.010 . 2 . . . . 433 GLN QG . 16744 1 802 . 1 1 76 76 GLN HG3 H 1 2.465 0.010 . 2 . . . . 433 GLN QG . 16744 1 803 . 1 1 76 76 GLN CA C 13 58.402 0.050 . 1 . . . . 433 GLN CA . 16744 1 804 . 1 1 76 76 GLN CB C 13 27.589 0.050 . 1 . . . . 433 GLN CB . 16744 1 805 . 1 1 76 76 GLN CG C 13 33.414 0.050 . 1 . . . . 433 GLN CG . 16744 1 806 . 1 1 76 76 GLN N N 15 116.469 0.100 . 1 . . . . 433 GLN N . 16744 1 807 . 1 1 76 76 GLN NE2 N 15 112.170 0.100 . 1 . . . . 433 GLN NE2 . 16744 1 808 . 1 1 77 77 HIS H H 1 7.871 0.010 . 1 . . . . 434 HIS HN . 16744 1 809 . 1 1 77 77 HIS HA H 1 4.537 0.010 . 1 . . . . 434 HIS HA . 16744 1 810 . 1 1 77 77 HIS HB2 H 1 3.301 0.010 . . . . . . 434 HIS HB1 . 16744 1 811 . 1 1 77 77 HIS HB3 H 1 3.387 0.010 . 2 . . . . 434 HIS HB2 . 16744 1 812 . 1 1 77 77 HIS HD2 H 1 6.953 0.010 . 1 . . . . 434 HIS HD2 . 16744 1 813 . 1 1 77 77 HIS HE1 H 1 7.625 0.010 . 1 . . . . 434 HIS HE1 . 16744 1 814 . 1 1 77 77 HIS CA C 13 60.100 0.050 . 1 . . . . 434 HIS CA . 16744 1 815 . 1 1 77 77 HIS CB C 13 28.064 0.050 . 1 . . . . 434 HIS CB . 16744 1 816 . 1 1 77 77 HIS CD2 C 13 127.646 0.050 . 1 . . . . 434 HIS CD2 . 16744 1 817 . 1 1 77 77 HIS CE1 C 13 139.533 0.050 . 1 . . . . 434 HIS CE1 . 16744 1 818 . 1 1 77 77 HIS N N 15 118.744 0.100 . 1 . . . . 434 HIS N . 16744 1 819 . 1 1 78 78 LYS H H 1 7.219 0.010 . 1 . . . . 435 LYS HN . 16744 1 820 . 1 1 78 78 LYS HA H 1 4.141 0.010 . 1 . . . . 435 LYS HA . 16744 1 821 . 1 1 78 78 LYS HB2 H 1 1.854 0.010 . . . . . . 435 LYS HB1 . 16744 1 822 . 1 1 78 78 LYS HB3 H 1 1.981 0.010 . 2 . . . . 435 LYS HB2 . 16744 1 823 . 1 1 78 78 LYS HD2 H 1 1.575 0.010 . 2 . . . . 435 LYS QD . 16744 1 824 . 1 1 78 78 LYS HD3 H 1 1.575 0.010 . 2 . . . . 435 LYS QD . 16744 1 825 . 1 1 78 78 LYS HE2 H 1 2.854 0.010 . 2 . . . . 435 LYS QE . 16744 1 826 . 1 1 78 78 LYS HE3 H 1 2.854 0.010 . 2 . . . . 435 LYS QE . 16744 1 827 . 1 1 78 78 LYS HG2 H 1 1.253 0.010 . . . . . . 435 LYS HG1 . 16744 1 828 . 1 1 78 78 LYS HG3 H 1 1.551 0.010 . 2 . . . . 435 LYS HG2 . 16744 1 829 . 1 1 78 78 LYS CA C 13 58.128 0.050 . 1 . . . . 435 LYS CA . 16744 1 830 . 1 1 78 78 LYS CB C 13 32.135 0.050 . 1 . . . . 435 LYS CB . 16744 1 831 . 1 1 78 78 LYS CD C 13 28.923 0.050 . 1 . . . . 435 LYS CD . 16744 1 832 . 1 1 78 78 LYS CE C 13 41.526 0.050 . 1 . . . . 435 LYS CE . 16744 1 833 . 1 1 78 78 LYS CG C 13 25.597 0.050 . 1 . . . . 435 LYS CG . 16744 1 834 . 1 1 78 78 LYS N N 15 113.836 0.100 . 1 . . . . 435 LYS N . 16744 1 835 . 1 1 79 79 ILE H H 1 7.377 0.010 . 1 . . . . 436 ILE HN . 16744 1 836 . 1 1 79 79 ILE HA H 1 3.945 0.010 . 1 . . . . 436 ILE HA . 16744 1 837 . 1 1 79 79 ILE HB H 1 1.957 0.010 . 1 . . . . 436 ILE HB . 16744 1 838 . 1 1 79 79 ILE HD11 H 1 0.822 0.010 . . . . . . 436 ILE QD1 . 16744 1 839 . 1 1 79 79 ILE HD12 H 1 0.822 0.010 . . . . . . 436 ILE QD1 . 16744 1 840 . 1 1 79 79 ILE HD13 H 1 0.822 0.010 . . . . . . 436 ILE QD1 . 16744 1 841 . 1 1 79 79 ILE HG12 H 1 1.196 0.010 . . . . . . 436 ILE HG11 . 16744 1 842 . 1 1 79 79 ILE HG13 H 1 1.587 0.010 . 2 . . . . 436 ILE HG12 . 16744 1 843 . 1 1 79 79 ILE HG21 H 1 0.885 0.010 . . . . . . 436 ILE QG2 . 16744 1 844 . 1 1 79 79 ILE HG22 H 1 0.885 0.010 . . . . . . 436 ILE QG2 . 16744 1 845 . 1 1 79 79 ILE HG23 H 1 0.885 0.010 . . . . . . 436 ILE QG2 . 16744 1 846 . 1 1 79 79 ILE CA C 13 62.567 0.050 . 1 . . . . 436 ILE CA . 16744 1 847 . 1 1 79 79 ILE CB C 13 38.480 0.050 . 1 . . . . 436 ILE CB . 16744 1 848 . 1 1 79 79 ILE CD1 C 13 12.789 0.050 . 1 . . . . 436 ILE CD1 . 16744 1 849 . 1 1 79 79 ILE CG1 C 13 28.654 0.050 . 1 . . . . 436 ILE CG1 . 16744 1 850 . 1 1 79 79 ILE CG2 C 13 17.369 0.050 . 1 . . . . 436 ILE CG2 . 16744 1 851 . 1 1 79 79 ILE N N 15 117.290 0.100 . 1 . . . . 436 ILE N . 16744 1 852 . 1 1 80 80 GLU H H 1 7.715 0.010 . 1 . . . . 437 GLU HN . 16744 1 853 . 1 1 80 80 GLU HA H 1 3.847 0.010 . 1 . . . . 437 GLU HA . 16744 1 854 . 1 1 80 80 GLU HB2 H 1 1.690 0.010 . . . . . . 437 GLU HB1 . 16744 1 855 . 1 1 80 80 GLU HB3 H 1 1.962 0.010 . 2 . . . . 437 GLU HB2 . 16744 1 856 . 1 1 80 80 GLU HG2 H 1 1.916 0.010 . . . . . . 437 GLU HG1 . 16744 1 857 . 1 1 80 80 GLU HG3 H 1 2.312 0.010 . 2 . . . . 437 GLU HG2 . 16744 1 858 . 1 1 80 80 GLU CA C 13 58.368 0.050 . 1 . . . . 437 GLU CA . 16744 1 859 . 1 1 80 80 GLU CB C 13 30.717 0.050 . 1 . . . . 437 GLU CB . 16744 1 860 . 1 1 80 80 GLU CG C 13 36.506 0.050 . 1 . . . . 437 GLU CG . 16744 1 861 . 1 1 80 80 GLU N N 15 120.251 0.100 . 1 . . . . 437 GLU N . 16744 1 862 . 1 1 81 81 TYR H H 1 7.341 0.010 . 1 . . . . 438 TYR HN . 16744 1 863 . 1 1 81 81 TYR HA H 1 4.844 0.010 . 1 . . . . 438 TYR HA . 16744 1 864 . 1 1 81 81 TYR HB2 H 1 2.040 0.010 . . . . . . 438 TYR HB1 . 16744 1 865 . 1 1 81 81 TYR HB3 H 1 2.385 0.010 . 2 . . . . 438 TYR HB2 . 16744 1 866 . 1 1 81 81 TYR HD1 H 1 6.874 0.010 . 3 . . . . 438 TYR QD . 16744 1 867 . 1 1 81 81 TYR HD2 H 1 6.874 0.010 . 3 . . . . 438 TYR QD . 16744 1 868 . 1 1 81 81 TYR HE1 H 1 6.870 0.010 . 3 . . . . 438 TYR QE . 16744 1 869 . 1 1 81 81 TYR HE2 H 1 6.870 0.010 . 3 . . . . 438 TYR QE . 16744 1 870 . 1 1 81 81 TYR CA C 13 56.277 0.050 . 1 . . . . 438 TYR CA . 16744 1 871 . 1 1 81 81 TYR CB C 13 41.648 0.050 . 1 . . . . 438 TYR CB . 16744 1 872 . 1 1 81 81 TYR CD1 C 13 133.475 0.050 . 3 . . . . 438 TYR CD1 . 16744 1 873 . 1 1 81 81 TYR CD2 C 13 133.475 0.050 . 3 . . . . 438 TYR CD2 . 16744 1 874 . 1 1 81 81 TYR CE1 C 13 117.525 0.050 . 3 . . . . 438 TYR CE1 . 16744 1 875 . 1 1 81 81 TYR CE2 C 13 117.525 0.050 . 3 . . . . 438 TYR CE2 . 16744 1 876 . 1 1 81 81 TYR N N 15 112.480 0.100 . 1 . . . . 438 TYR N . 16744 1 877 . 1 1 82 82 ARG H H 1 8.422 0.010 . 1 . . . . 439 ARG HN . 16744 1 878 . 1 1 82 82 ARG HA H 1 4.452 0.010 . 1 . . . . 439 ARG HA . 16744 1 879 . 1 1 82 82 ARG HB2 H 1 1.585 0.010 . 2 . . . . 439 ARG QB . 16744 1 880 . 1 1 82 82 ARG HB3 H 1 1.585 0.010 . 2 . . . . 439 ARG QB . 16744 1 881 . 1 1 82 82 ARG HD2 H 1 3.115 0.010 . . . . . . 439 ARG HD1 . 16744 1 882 . 1 1 82 82 ARG HD3 H 1 3.199 0.010 . 2 . . . . 439 ARG HD2 . 16744 1 883 . 1 1 82 82 ARG HE H 1 7.182 0.010 . 1 . . . . 439 ARG HE . 16744 1 884 . 1 1 82 82 ARG HH11 H 1 6.804 0.010 . . . . . . 439 ARG HH11 . 16744 1 885 . 1 1 82 82 ARG HH12 H 1 6.804 0.010 . . . . . . 439 ARG HH12 . 16744 1 886 . 1 1 82 82 ARG HH21 H 1 6.718 0.010 . . . . . . 439 ARG HH21 . 16744 1 887 . 1 1 82 82 ARG HH22 H 1 6.718 0.010 . . . . . . 439 ARG HH22 . 16744 1 888 . 1 1 82 82 ARG HG2 H 1 1.443 0.010 . 2 . . . . 439 ARG QG . 16744 1 889 . 1 1 82 82 ARG HG3 H 1 1.443 0.010 . 2 . . . . 439 ARG QG . 16744 1 890 . 1 1 82 82 ARG CA C 13 55.214 0.050 . 1 . . . . 439 ARG CA . 16744 1 891 . 1 1 82 82 ARG CB C 13 31.972 0.050 . 1 . . . . 439 ARG CB . 16744 1 892 . 1 1 82 82 ARG CD C 13 43.206 0.050 . 1 . . . . 439 ARG CD . 16744 1 893 . 1 1 82 82 ARG CG C 13 27.468 0.050 . 1 . . . . 439 ARG CG . 16744 1 894 . 1 1 82 82 ARG N N 15 118.236 0.100 . 1 . . . . 439 ARG N . 16744 1 895 . 1 1 82 82 ARG NE N 15 84.621 0.100 . 1 . . . . 439 ARG NE . 16744 1 896 . 1 1 83 83 HIS H H 1 8.777 0.010 . 1 . . . . 440 HIS HN . 16744 1 897 . 1 1 83 83 HIS HA H 1 4.792 0.010 . 1 . . . . 440 HIS HA . 16744 1 898 . 1 1 83 83 HIS HB2 H 1 2.837 0.010 . . . . . . 440 HIS HB1 . 16744 1 899 . 1 1 83 83 HIS HB3 H 1 3.326 0.010 . 2 . . . . 440 HIS HB2 . 16744 1 900 . 1 1 83 83 HIS HD2 H 1 7.305 0.010 . 1 . . . . 440 HIS HD2 . 16744 1 901 . 1 1 83 83 HIS HE1 H 1 7.163 0.010 . 1 . . . . 440 HIS HE1 . 16744 1 902 . 1 1 83 83 HIS CA C 13 56.805 0.050 . 1 . . . . 440 HIS CA . 16744 1 903 . 1 1 83 83 HIS CB C 13 30.168 0.050 . 1 . . . . 440 HIS CB . 16744 1 904 . 1 1 83 83 HIS CD2 C 13 127.587 0.050 . 1 . . . . 440 HIS CD2 . 16744 1 905 . 1 1 83 83 HIS CE1 C 13 137.208 0.050 . 1 . . . . 440 HIS CE1 . 16744 1 906 . 1 1 83 83 HIS N N 15 121.309 0.100 . 1 . . . . 440 HIS N . 16744 1 907 . 1 1 84 84 ASN H H 1 8.892 0.010 . 1 . . . . 441 ASN HN . 16744 1 908 . 1 1 84 84 ASN HA H 1 4.840 0.010 . 1 . . . . 441 ASN HA . 16744 1 909 . 1 1 84 84 ASN HB2 H 1 2.853 0.010 . 2 . . . . 441 ASN QB . 16744 1 910 . 1 1 84 84 ASN HB3 H 1 2.853 0.010 . 2 . . . . 441 ASN QB . 16744 1 911 . 1 1 84 84 ASN HD21 H 1 7.738 0.010 . 2 . . . . 441 ASN HD21 . 16744 1 912 . 1 1 84 84 ASN HD22 H 1 7.017 0.010 . 2 . . . . 441 ASN HD22 . 16744 1 913 . 1 1 84 84 ASN CA C 13 52.778 0.050 . 1 . . . . 441 ASN CA . 16744 1 914 . 1 1 84 84 ASN CB C 13 38.870 0.050 . 1 . . . . 441 ASN CB . 16744 1 915 . 1 1 84 84 ASN N N 15 120.443 0.100 . 1 . . . . 441 ASN N . 16744 1 916 . 1 1 84 84 ASN ND2 N 15 113.203 0.100 . 1 . . . . 441 ASN ND2 . 16744 1 917 . 1 1 85 85 THR H H 1 8.261 0.010 . 1 . . . . 442 THR HN . 16744 1 918 . 1 1 85 85 THR HA H 1 4.333 0.010 . 1 . . . . 442 THR HA . 16744 1 919 . 1 1 85 85 THR HB H 1 4.195 0.010 . 1 . . . . 442 THR HB . 16744 1 920 . 1 1 85 85 THR HG21 H 1 1.211 0.010 . . . . . . 442 THR QG2 . 16744 1 921 . 1 1 85 85 THR HG22 H 1 1.211 0.010 . . . . . . 442 THR QG2 . 16744 1 922 . 1 1 85 85 THR HG23 H 1 1.211 0.010 . . . . . . 442 THR QG2 . 16744 1 923 . 1 1 85 85 THR CA C 13 61.702 0.050 . 1 . . . . 442 THR CA . 16744 1 924 . 1 1 85 85 THR CB C 13 69.684 0.050 . 1 . . . . 442 THR CB . 16744 1 925 . 1 1 85 85 THR CG2 C 13 21.706 0.050 . 1 . . . . 442 THR CG2 . 16744 1 926 . 1 1 85 85 THR N N 15 114.579 0.100 . 1 . . . . 442 THR N . 16744 1 927 . 1 1 86 86 LEU H H 1 8.299 0.010 . 1 . . . . 443 LEU HN . 16744 1 928 . 1 1 86 86 LEU HA H 1 4.649 0.010 . 1 . . . . 443 LEU HA . 16744 1 929 . 1 1 86 86 LEU HB2 H 1 1.580 0.010 . . . . . . 443 LEU HB1 . 16744 1 930 . 1 1 86 86 LEU HB3 H 1 1.639 0.010 . 2 . . . . 443 LEU HB2 . 16744 1 931 . 1 1 86 86 LEU HD11 H 1 0.965 0.010 . . . . . . 443 LEU QD1 . 16744 1 932 . 1 1 86 86 LEU HD12 H 1 0.965 0.010 . . . . . . 443 LEU QD1 . 16744 1 933 . 1 1 86 86 LEU HD13 H 1 0.965 0.010 . . . . . . 443 LEU QD1 . 16744 1 934 . 1 1 86 86 LEU HD21 H 1 0.934 0.010 . . . . . . 443 LEU QD2 . 16744 1 935 . 1 1 86 86 LEU HD22 H 1 0.934 0.010 . . . . . . 443 LEU QD2 . 16744 1 936 . 1 1 86 86 LEU HD23 H 1 0.934 0.010 . . . . . . 443 LEU QD2 . 16744 1 937 . 1 1 86 86 LEU HG H 1 1.695 0.010 . 1 . . . . 443 LEU HG . 16744 1 938 . 1 1 86 86 LEU CA C 13 52.956 0.050 . 1 . . . . 443 LEU CA . 16744 1 939 . 1 1 86 86 LEU CB C 13 41.743 0.050 . 1 . . . . 443 LEU CB . 16744 1 940 . 1 1 86 86 LEU CD1 C 13 25.141 0.050 . 2 . . . . 443 LEU CD1 . 16744 1 941 . 1 1 86 86 LEU CD2 C 13 23.407 0.050 . 2 . . . . 443 LEU CD2 . 16744 1 942 . 1 1 86 86 LEU CG C 13 27.049 0.050 . 1 . . . . 443 LEU CG . 16744 1 943 . 1 1 86 86 LEU N N 15 125.730 0.100 . 1 . . . . 443 LEU N . 16744 1 944 . 1 1 87 87 PRO HA H 1 4.465 0.010 . 1 . . . . 444 PRO HA . 16744 1 945 . 1 1 87 87 PRO HB2 H 1 1.873 0.010 . . . . . . 444 PRO HB1 . 16744 1 946 . 1 1 87 87 PRO HB3 H 1 2.280 0.010 . 2 . . . . 444 PRO HB2 . 16744 1 947 . 1 1 87 87 PRO HD2 H 1 3.655 0.010 . . . . . . 444 PRO HD1 . 16744 1 948 . 1 1 87 87 PRO HD3 H 1 3.873 0.010 . 2 . . . . 444 PRO HD2 . 16744 1 949 . 1 1 87 87 PRO HG2 H 1 2.027 0.010 . 2 . . . . 444 PRO QG . 16744 1 950 . 1 1 87 87 PRO HG3 H 1 2.027 0.010 . 2 . . . . 444 PRO QG . 16744 1 951 . 1 1 87 87 PRO CA C 13 62.584 0.050 . 1 . . . . 444 PRO CA . 16744 1 952 . 1 1 87 87 PRO CB C 13 31.972 0.050 . 1 . . . . 444 PRO CB . 16744 1 953 . 1 1 87 87 PRO CD C 13 50.566 0.050 . 1 . . . . 444 PRO CD . 16744 1 954 . 1 1 87 87 PRO CG C 13 27.324 0.050 . 1 . . . . 444 PRO CG . 16744 1 955 . 1 1 88 88 VAL H H 1 8.218 0.010 . 1 . . . . 445 VAL HN . 16744 1 956 . 1 1 88 88 VAL HA H 1 4.067 0.010 . 1 . . . . 445 VAL HA . 16744 1 957 . 1 1 88 88 VAL HB H 1 2.042 0.010 . 1 . . . . 445 VAL HB . 16744 1 958 . 1 1 88 88 VAL HG11 H 1 0.967 0.010 . . . . . . 445 VAL QG1 . 16744 1 959 . 1 1 88 88 VAL HG12 H 1 0.967 0.010 . . . . . . 445 VAL QG1 . 16744 1 960 . 1 1 88 88 VAL HG13 H 1 0.967 0.010 . . . . . . 445 VAL QG1 . 16744 1 961 . 1 1 88 88 VAL HG21 H 1 0.936 0.010 . . . . . . 445 VAL QG2 . 16744 1 962 . 1 1 88 88 VAL HG22 H 1 0.936 0.010 . . . . . . 445 VAL QG2 . 16744 1 963 . 1 1 88 88 VAL HG23 H 1 0.936 0.010 . . . . . . 445 VAL QG2 . 16744 1 964 . 1 1 88 88 VAL CA C 13 62.180 0.050 . 1 . . . . 445 VAL CA . 16744 1 965 . 1 1 88 88 VAL CB C 13 32.700 0.050 . 1 . . . . 445 VAL CB . 16744 1 966 . 1 1 88 88 VAL CG1 C 13 20.600 0.050 . 2 . . . . 445 VAL CG1 . 16744 1 967 . 1 1 88 88 VAL CG2 C 13 21.250 0.050 . 2 . . . . 445 VAL CG2 . 16744 1 968 . 1 1 88 88 VAL N N 15 120.725 0.100 . 1 . . . . 445 VAL N . 16744 1 969 . 1 1 89 89 ARG H H 1 8.414 0.010 . 1 . . . . 446 ARG HN . 16744 1 970 . 1 1 89 89 ARG HA H 1 4.417 0.010 . 1 . . . . 446 ARG HA . 16744 1 971 . 1 1 89 89 ARG HB2 H 1 1.754 0.010 . . . . . . 446 ARG HB1 . 16744 1 972 . 1 1 89 89 ARG HB3 H 1 1.842 0.010 . 2 . . . . 446 ARG HB2 . 16744 1 973 . 1 1 89 89 ARG HD2 H 1 3.191 0.010 . 2 . . . . 446 ARG QD . 16744 1 974 . 1 1 89 89 ARG HD3 H 1 3.191 0.010 . 2 . . . . 446 ARG QD . 16744 1 975 . 1 1 89 89 ARG HG2 H 1 1.589 0.010 . . . . . . 446 ARG HG1 . 16744 1 976 . 1 1 89 89 ARG HG3 H 1 1.638 0.010 . 2 . . . . 446 ARG HG2 . 16744 1 977 . 1 1 89 89 ARG CA C 13 55.573 0.050 . 1 . . . . 446 ARG CA . 16744 1 978 . 1 1 89 89 ARG CB C 13 31.175 0.050 . 1 . . . . 446 ARG CB . 16744 1 979 . 1 1 89 89 ARG CD C 13 43.128 0.050 . 1 . . . . 446 ARG CD . 16744 1 980 . 1 1 89 89 ARG CG C 13 27.058 0.050 . 1 . . . . 446 ARG CG . 16744 1 981 . 1 1 89 89 ARG N N 15 124.822 0.100 . 1 . . . . 446 ARG N . 16744 1 982 . 1 1 90 90 ASN H H 1 8.556 0.010 . 1 . . . . 447 ASN HN . 16744 1 983 . 1 1 90 90 ASN HA H 1 4.762 0.010 . 1 . . . . 447 ASN HA . 16744 1 984 . 1 1 90 90 ASN HB2 H 1 2.725 0.010 . . . . . . 447 ASN HB1 . 16744 1 985 . 1 1 90 90 ASN HB3 H 1 2.820 0.010 . 2 . . . . 447 ASN HB2 . 16744 1 986 . 1 1 90 90 ASN HD21 H 1 7.592 0.010 . 2 . . . . 447 ASN HD21 . 16744 1 987 . 1 1 90 90 ASN HD22 H 1 6.863 0.010 . 2 . . . . 447 ASN HD22 . 16744 1 988 . 1 1 90 90 ASN CA C 13 53.273 0.050 . 1 . . . . 447 ASN CA . 16744 1 989 . 1 1 90 90 ASN CB C 13 38.808 0.050 . 1 . . . . 447 ASN CB . 16744 1 990 . 1 1 90 90 ASN N N 15 121.353 0.100 . 1 . . . . 447 ASN N . 16744 1 991 . 1 1 90 90 ASN ND2 N 15 112.766 0.100 . 1 . . . . 447 ASN ND2 . 16744 1 992 . 1 1 91 91 VAL H H 1 7.685 0.010 . 1 . . . . 448 VAL HN . 16744 1 993 . 1 1 91 91 VAL HA H 1 4.053 0.010 . 1 . . . . 448 VAL HA . 16744 1 994 . 1 1 91 91 VAL HB H 1 2.092 0.010 . 1 . . . . 448 VAL HB . 16744 1 995 . 1 1 91 91 VAL HG11 H 1 0.896 0.010 . . . . . . 448 VAL QG1 . 16744 1 996 . 1 1 91 91 VAL HG12 H 1 0.896 0.010 . . . . . . 448 VAL QG1 . 16744 1 997 . 1 1 91 91 VAL HG13 H 1 0.896 0.010 . . . . . . 448 VAL QG1 . 16744 1 998 . 1 1 91 91 VAL HG21 H 1 0.866 0.010 . . . . . . 448 VAL QG2 . 16744 1 999 . 1 1 91 91 VAL HG22 H 1 0.866 0.010 . . . . . . 448 VAL QG2 . 16744 1 1000 . 1 1 91 91 VAL HG23 H 1 0.866 0.010 . . . . . . 448 VAL QG2 . 16744 1 1001 . 1 1 91 91 VAL CA C 13 63.432 0.050 . 1 . . . . 448 VAL CA . 16744 1 1002 . 1 1 91 91 VAL CB C 13 33.299 0.050 . 1 . . . . 448 VAL CB . 16744 1 1003 . 1 1 91 91 VAL CG1 C 13 21.490 0.050 . 2 . . . . 448 VAL CG1 . 16744 1 1004 . 1 1 91 91 VAL CG2 C 13 19.888 0.050 . 2 . . . . 448 VAL CG2 . 16744 1 1005 . 1 1 91 91 VAL N N 15 123.786 0.100 . 1 . . . . 448 VAL N . 16744 1 stop_ save_