data_18833 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18833 _Entry.Title ; cis form of a photoswitchable PDZ domain crosslinked with an azobenzene derivative ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-11-09 _Entry.Accession_date 2012-11-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Reto Walser . . . 18833 2 Oliver Zerbe . . . 18833 3 Peter Hamm . . . 18833 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18833 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID azobenzene . 18833 PDZ . 18833 photoswitch . 18833 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18833 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 394 18833 '15N chemical shifts' 90 18833 '1H chemical shifts' 639 18833 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 . . 2014-05-05 2011-09-12 update BMRB 'update entry citation' 18833 1 . . 2013-07-01 2011-09-12 original author 'original release' 18833 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M0Z 'BMRB Entry Tracking System' 18833 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18833 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23818626 _Citation.Full_citation . _Citation.Title 'Kinetic response of a photoperturbed allosteric protein.' _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 110 _Citation.Journal_issue 29 _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 11725 _Citation.Page_last 11730 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Brigitte Buchli . . . 18833 1 2 Steven Waldauer . A. . 18833 1 3 Reto Walser . . . 18833 1 4 Mateusz Donten . L. . 18833 1 5 Rolf Pfister . . . 18833 1 6 Nicolas Blochliger . . . 18833 1 7 Sandra Steiner . . . 18833 1 8 Amedeo Caflisch . . . 18833 1 9 Oliver Zerbe . . . 18833 1 10 Peter Hamm . . . 18833 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18833 _Assembly.ID 1 _Assembly.Name PDZ _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 PDZ 1 $PDZ A . yes native no no . . . 18833 1 2 entity_33B 2 $entity_33B B . no native no no . . . 18833 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDZ _Entity.Sf_category entity _Entity.Sf_framecode PDZ _Entity.Entry_ID 18833 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PDZ _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 ; GPKPGDIFEVELAKNDNSLG ICVTGGVNTSVRHGGIYVKA VIPQGAAESDGRIHKGDRVL AVNGVSLEGATHKQAVCTLR NTGQVVHLLLEKGQSPT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10067.491 _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 18834 . PDZ . . . . . 100.00 97 100.00 100.00 5.76e-62 . . . . 18833 1 2 no BMRB 4123 . "second PDZ domain from human phosphatase hPTP1E" . . . . . 98.97 96 97.92 97.92 9.78e-59 . . . . 18833 1 3 no BMRB 4124 . "second PDZ domain from hPTP1E" . . . . . 98.97 96 97.92 97.92 9.78e-59 . . . . 18833 1 4 no BMRB 4516 . "HUMAN PHOSPHATASE HPTP1E" . . . . . 98.97 96 97.92 97.92 9.78e-59 . . . . 18833 1 5 no PDB 1D5G . "Solution Structure Of The Pdz2 Domain From Human Phosphatase Hptp1e Complexed With A Peptide" . . . . . 97.94 96 97.89 97.89 9.86e-58 . . . . 18833 1 6 no PDB 2M0Z . "Cis Form Of A Photoswitchable Pdz Domain Crosslinked With An Azobenzene Derivative" . . . . . 100.00 97 100.00 100.00 5.76e-62 . . . . 18833 1 7 no PDB 2M10 . "Trans Form Of A Photoswitchable Pdz Domain Crosslinked With An Azobenzene Derivative" . . . . . 100.00 97 100.00 100.00 5.76e-62 . . . . 18833 1 8 no PDB 3LNX . "Second Pdz Domain From Human Ptp1e" . . . . . 98.97 96 97.92 97.92 9.78e-59 . . . . 18833 1 9 no PDB 3LNY . "Second Pdz Domain From Human Ptp1e In Complex With Ra-Gef2 Peptide" . . . . . 98.97 96 97.92 97.92 9.78e-59 . . . . 18833 1 10 no PDB 3PDZ . "Solution Structure Of The Pdz2 Domain From Human Phosphatase Hptp1e" . . . . . 98.97 96 97.92 97.92 9.78e-59 . . . . 18833 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 1 GLY . 18833 1 2 2 PRO . 18833 1 3 3 LYS . 18833 1 4 4 PRO . 18833 1 5 5 GLY . 18833 1 6 6 ASP . 18833 1 7 7 ILE . 18833 1 8 8 PHE . 18833 1 9 9 GLU . 18833 1 10 10 VAL . 18833 1 11 11 GLU . 18833 1 12 12 LEU . 18833 1 13 13 ALA . 18833 1 14 14 LYS . 18833 1 15 15 ASN . 18833 1 16 16 ASP . 18833 1 17 17 ASN . 18833 1 18 18 SER . 18833 1 19 19 LEU . 18833 1 20 20 GLY . 18833 1 21 21 ILE . 18833 1 22 22 CYS . 18833 1 23 23 VAL . 18833 1 24 24 THR . 18833 1 25 25 GLY . 18833 1 26 26 GLY . 18833 1 27 27 VAL . 18833 1 28 28 ASN . 18833 1 29 29 THR . 18833 1 30 30 SER . 18833 1 31 31 VAL . 18833 1 32 32 ARG . 18833 1 33 33 HIS . 18833 1 34 34 GLY . 18833 1 35 35 GLY . 18833 1 36 36 ILE . 18833 1 37 37 TYR . 18833 1 38 38 VAL . 18833 1 39 39 LYS . 18833 1 40 40 ALA . 18833 1 41 41 VAL . 18833 1 42 42 ILE . 18833 1 43 43 PRO . 18833 1 44 44 GLN . 18833 1 45 45 GLY . 18833 1 46 46 ALA . 18833 1 47 47 ALA . 18833 1 48 48 GLU . 18833 1 49 49 SER . 18833 1 50 50 ASP . 18833 1 51 51 GLY . 18833 1 52 52 ARG . 18833 1 53 53 ILE . 18833 1 54 54 HIS . 18833 1 55 55 LYS . 18833 1 56 56 GLY . 18833 1 57 57 ASP . 18833 1 58 58 ARG . 18833 1 59 59 VAL . 18833 1 60 60 LEU . 18833 1 61 61 ALA . 18833 1 62 62 VAL . 18833 1 63 63 ASN . 18833 1 64 64 GLY . 18833 1 65 65 VAL . 18833 1 66 66 SER . 18833 1 67 67 LEU . 18833 1 68 68 GLU . 18833 1 69 69 GLY . 18833 1 70 70 ALA . 18833 1 71 71 THR . 18833 1 72 72 HIS . 18833 1 73 73 LYS . 18833 1 74 74 GLN . 18833 1 75 75 ALA . 18833 1 76 76 VAL . 18833 1 77 77 CYS . 18833 1 78 78 THR . 18833 1 79 79 LEU . 18833 1 80 80 ARG . 18833 1 81 81 ASN . 18833 1 82 82 THR . 18833 1 83 83 GLY . 18833 1 84 84 GLN . 18833 1 85 85 VAL . 18833 1 86 86 VAL . 18833 1 87 87 HIS . 18833 1 88 88 LEU . 18833 1 89 89 LEU . 18833 1 90 90 LEU . 18833 1 91 91 GLU . 18833 1 92 92 LYS . 18833 1 93 93 GLY . 18833 1 94 94 GLN . 18833 1 95 95 SER . 18833 1 96 96 PRO . 18833 1 97 97 THR . 18833 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 18833 1 . PRO 2 2 18833 1 . LYS 3 3 18833 1 . PRO 4 4 18833 1 . GLY 5 5 18833 1 . ASP 6 6 18833 1 . ILE 7 7 18833 1 . PHE 8 8 18833 1 . GLU 9 9 18833 1 . VAL 10 10 18833 1 . GLU 11 11 18833 1 . LEU 12 12 18833 1 . ALA 13 13 18833 1 . LYS 14 14 18833 1 . ASN 15 15 18833 1 . ASP 16 16 18833 1 . ASN 17 17 18833 1 . SER 18 18 18833 1 . LEU 19 19 18833 1 . GLY 20 20 18833 1 . ILE 21 21 18833 1 . CYS 22 22 18833 1 . VAL 23 23 18833 1 . THR 24 24 18833 1 . GLY 25 25 18833 1 . GLY 26 26 18833 1 . VAL 27 27 18833 1 . ASN 28 28 18833 1 . THR 29 29 18833 1 . SER 30 30 18833 1 . VAL 31 31 18833 1 . ARG 32 32 18833 1 . HIS 33 33 18833 1 . GLY 34 34 18833 1 . GLY 35 35 18833 1 . ILE 36 36 18833 1 . TYR 37 37 18833 1 . VAL 38 38 18833 1 . LYS 39 39 18833 1 . ALA 40 40 18833 1 . VAL 41 41 18833 1 . ILE 42 42 18833 1 . PRO 43 43 18833 1 . GLN 44 44 18833 1 . GLY 45 45 18833 1 . ALA 46 46 18833 1 . ALA 47 47 18833 1 . GLU 48 48 18833 1 . SER 49 49 18833 1 . ASP 50 50 18833 1 . GLY 51 51 18833 1 . ARG 52 52 18833 1 . ILE 53 53 18833 1 . HIS 54 54 18833 1 . LYS 55 55 18833 1 . GLY 56 56 18833 1 . ASP 57 57 18833 1 . ARG 58 58 18833 1 . VAL 59 59 18833 1 . LEU 60 60 18833 1 . ALA 61 61 18833 1 . VAL 62 62 18833 1 . ASN 63 63 18833 1 . GLY 64 64 18833 1 . VAL 65 65 18833 1 . SER 66 66 18833 1 . LEU 67 67 18833 1 . GLU 68 68 18833 1 . GLY 69 69 18833 1 . ALA 70 70 18833 1 . THR 71 71 18833 1 . HIS 72 72 18833 1 . LYS 73 73 18833 1 . GLN 74 74 18833 1 . ALA 75 75 18833 1 . VAL 76 76 18833 1 . CYS 77 77 18833 1 . THR 78 78 18833 1 . LEU 79 79 18833 1 . ARG 80 80 18833 1 . ASN 81 81 18833 1 . THR 82 82 18833 1 . GLY 83 83 18833 1 . GLN 84 84 18833 1 . VAL 85 85 18833 1 . VAL 86 86 18833 1 . HIS 87 87 18833 1 . LEU 88 88 18833 1 . LEU 89 89 18833 1 . LEU 90 90 18833 1 . GLU 91 91 18833 1 . LYS 92 92 18833 1 . GLY 93 93 18833 1 . GLN 94 94 18833 1 . SER 95 95 18833 1 . PRO 96 96 18833 1 . THR 97 97 18833 1 stop_ save_ save_entity_33B _Entity.Sf_category entity _Entity.Sf_framecode entity_33B _Entity.Entry_ID 18833 _Entity.ID 2 _Entity.BMRB_code 33B _Entity.Name '3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 33B _Entity.Nonpolymer_comp_label $chem_comp_33B _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 525.340 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}' BMRB 18833 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}' BMRB 18833 2 33B 'Three letter code' 18833 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 33B $chem_comp_33B 18833 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 33B C1 18833 2 2 1 33B C12 18833 2 3 1 33B C13 18833 2 4 1 33B C14 18833 2 5 1 33B C15 18833 2 6 1 33B C16 18833 2 7 1 33B C17 18833 2 8 1 33B C19 18833 2 9 1 33B C2 18833 2 10 1 33B C20 18833 2 11 1 33B C4 18833 2 12 1 33B C5 18833 2 13 1 33B C6 18833 2 14 1 33B C7 18833 2 15 1 33B C8 18833 2 16 1 33B C9 18833 2 17 1 33B CL1 18833 2 18 1 33B CL2 18833 2 19 1 33B H1 18833 2 20 1 33B H13 18833 2 21 1 33B H14 18833 2 22 1 33B H15 18833 2 23 1 33B H1A 18833 2 24 1 33B H20 18833 2 25 1 33B H20A 18833 2 26 1 33B H5 18833 2 27 1 33B H7 18833 2 28 1 33B H8 18833 2 29 1 33B HN18 18833 2 30 1 33B HN3 18833 2 31 1 33B HO62 18833 2 32 1 33B HO72 18833 2 33 1 33B N10 18833 2 34 1 33B N11 18833 2 35 1 33B N18 18833 2 36 1 33B N3 18833 2 37 1 33B O19 18833 2 38 1 33B O2 18833 2 39 1 33B O61 18833 2 40 1 33B O62 18833 2 41 1 33B O63 18833 2 42 1 33B O71 18833 2 43 1 33B O72 18833 2 44 1 33B O73 18833 2 45 1 33B S17 18833 2 46 1 33B S6 18833 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 18833 _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 $PDZ . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18833 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 18833 _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 $PDZ . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . . . . pET30a(+) . . . . . . 18833 1 2 2 $entity_33B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18833 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_33B _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_33B _Chem_comp.Entry_ID 18833 _Chem_comp.ID 33B _Chem_comp.Provenance PDB _Chem_comp.Name '3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 33B _Chem_comp.PDB_code 33B _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 33B _Chem_comp.Number_atoms_all 46 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+ _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 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C16 H14 Cl2 N4 O8 S2' _Chem_comp.Formula_weight 525.340 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2LP8 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(c(cc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18833 33B c1cc(c(cc1N=Nc2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl SMILES 'OpenEye OEToolkits' 1.7.6 18833 33B ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O SMILES ACDLabs 12.01 18833 33B InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+ InChI InChI 1.03 18833 33B O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O SMILES CACTVS 3.370 18833 33B O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O SMILES_CANONICAL CACTVS 3.370 18833 33B XGDZZBFDOAZUPI-QURGRASLSA-N InChIKey InChI 1.03 18833 33B 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 '2-(2-chloranylethanoylamino)-5-[(E)-[4-(2-chloranylethanoylamino)-3-sulfo-phenyl]diazenyl]benzenesulfonic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18833 33B '3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}' 'SYSTEMATIC NAME' ACDLabs 12.01 18833 33B 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -13.370 . -18.192 . -3.754 . 7.913 1.383 -0.251 1 . 18833 33B C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -11.884 . -17.830 . -3.637 . 6.425 1.157 -0.331 2 . 18833 33B O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -11.433 . -16.804 . -4.144 . 5.723 1.946 -0.926 3 . 18833 33B N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -11.155 . -18.689 . -2.939 . 5.875 0.078 0.260 4 . 18833 33B C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -9.823 . -18.655 . -3.030 . 4.488 -0.079 0.275 5 . 18833 33B C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -9.059 . -18.859 . -1.874 . 3.663 1.041 0.282 6 . 18833 33B C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -9.174 . -18.432 . -4.260 . 3.934 -1.355 0.277 7 . 18833 33B S6 S6 S6 S6 . S . . N 0 . . . 1 no no . . . . -10.047 . -18.240 . -5.777 . 4.985 -2.770 0.261 8 . 18833 33B C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . -7.665 . -18.859 . -1.948 . 2.295 0.891 0.296 9 . 18833 33B C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -7.791 . -18.423 . -4.308 . 2.567 -1.514 0.292 10 . 18833 33B C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . -7.039 . -18.646 . -3.171 . 1.734 -0.391 0.304 11 . 18833 33B N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . -5.715 . -18.692 . -3.293 . 0.377 -0.544 0.319 12 . 18833 33B N11 N11 N11 N11 . N . . N 0 . . . 1 no no . . . . -4.963 . -18.911 . -2.348 . -0.389 0.493 0.330 13 . 18833 33B C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . -3.658 . -18.919 . -2.596 . -1.745 0.340 0.345 14 . 18833 33B C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . -2.724 . -19.162 . -1.591 . -2.306 -0.942 0.347 15 . 18833 33B C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . -3.238 . -18.675 . -3.883 . -2.578 1.463 0.363 16 . 18833 33B C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . -1.364 . -19.150 . -1.895 . -3.675 -1.092 0.362 17 . 18833 33B C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . -1.890 . -18.665 . -4.194 . -3.946 1.304 0.377 18 . 18833 33B C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . -0.950 . -18.899 . -3.204 . -4.499 0.028 0.374 19 . 18833 33B S17 S17 S17 S17 . S . . N 0 . . . 1 no no . . . . -1.370 . -18.346 . -5.831 . -4.996 2.719 0.401 20 . 18833 33B N18 N18 N18 N18 . N . . N 0 . . . 1 no no . . . . 0.341 . -18.834 . -3.510 . -5.887 -0.129 0.389 21 . 18833 33B C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 1.200 . -18.516 . -2.548 . -6.455 -1.165 -0.259 22 . 18833 33B O19 O19 O19 O19 . O . . N 0 . . . 1 no no . . . . 1.445 . -19.228 . -1.575 . -5.758 -2.000 -0.796 23 . 18833 33B C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 1.887 . -17.165 . -2.735 . -7.956 -1.287 -0.317 24 . 18833 33B O61 O61 O61 O61 . O . . N 0 . . . 1 no no . . . . -9.315 . -18.986 . -6.860 . 6.162 -2.388 -0.436 25 . 18833 33B O62 O62 O62 O62 . O . . N 0 . . . 1 no no . . . . -11.434 . -18.806 . -5.686 . 5.404 -3.036 1.699 26 . 18833 33B O63 O63 O63 O63 . O . . N 0 . . . 1 no no . . . . -10.120 . -16.788 . -6.146 . 4.172 -3.868 -0.130 27 . 18833 33B O71 O71 O71 O71 . O . . N 0 . . . 1 no no . . . . -0.365 . -19.378 . -6.256 . -5.096 3.122 1.760 28 . 18833 33B O72 O72 O72 O72 . O . . N 0 . . . 1 no no . . . . -0.753 . -16.977 . -5.909 . -4.262 3.837 -0.326 29 . 18833 33B O73 O73 O73 O73 . O . . N 0 . . . 1 no no . . . . -2.548 . -18.410 . -6.755 . -6.125 2.394 -0.399 30 . 18833 33B HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . -11.601 . -19.360 . -2.346 . 6.443 -0.590 0.676 31 . 18833 33B H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -9.549 . -19.016 . -0.924 . 4.097 2.030 0.276 32 . 18833 33B H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -7.075 . -19.024 . -1.059 . 1.655 1.761 0.302 33 . 18833 33B H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -7.292 . -18.239 . -5.248 . 2.138 -2.506 0.293 34 . 18833 33B CL1 CL1 CL1 CL1 . CL . . N 0 . . . 0 no yes . . . . -13.580 . -19.347 . -5.079 . 8.338 2.898 -1.132 35 . 18833 33B H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -13.714 . -18.644 . -2.812 . 8.212 1.474 0.793 36 . 18833 33B H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -3.052 . -19.359 . -0.581 . -1.667 -1.812 0.337 37 . 18833 33B H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -3.967 . -18.490 . -4.658 . -2.149 2.454 0.365 38 . 18833 33B H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -0.634 . -19.334 . -1.121 . -4.108 -2.081 0.364 39 . 18833 33B HN18 HN18 HN18 HN18 . H . . N 0 . . . 0 no no . . . . 0.658 . -19.020 . -4.440 . -6.442 0.508 0.865 40 . 18833 33B CL2 CL2 CL2 CL2 . CL . . N 0 . . . 0 no yes . . . . 2.697 . -16.706 . -1.230 . -8.404 -2.766 -1.245 41 . 18833 33B H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 1.136 . -16.404 . -2.995 . -8.353 -1.359 0.696 42 . 18833 33B H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . -13.956 . -17.284 . -3.960 . 8.434 0.540 -0.706 43 . 18833 33B H20A H20A H20A H20A . H . . N 0 . . . 0 no no . . . . 2.629 . -17.239 . -3.544 . -8.373 -0.408 -0.809 44 . 18833 33B HO62 HO62 HO62 HO62 . H . . N 0 . . . 0 no no . . . . -11.536 . -19.500 . -6.326 . 5.988 -3.800 1.804 45 . 18833 33B HO72 HO72 HO72 HO72 . H . . N 0 . . . 0 no no . . . . -1.240 . -16.444 . -6.526 . -4.755 4.667 -0.371 46 . 18833 33B stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 18833 33B 2 . SING C1 H1 no N 2 . 18833 33B 3 . SING C1 H1A no N 3 . 18833 33B 4 . SING C2 N3 no N 4 . 18833 33B 5 . DOUB O2 C2 no N 5 . 18833 33B 6 . SING N3 HN3 no N 6 . 18833 33B 7 . SING C4 N3 no N 7 . 18833 33B 8 . SING C4 C5 yes N 8 . 18833 33B 9 . SING C5 H5 no N 9 . 18833 33B 10 . DOUB C6 C4 yes N 10 . 18833 33B 11 . SING S6 C6 no N 11 . 18833 33B 12 . SING S6 O62 no N 12 . 18833 33B 13 . DOUB C7 C5 yes N 13 . 18833 33B 14 . SING C7 H7 no N 14 . 18833 33B 15 . SING C8 C6 yes N 15 . 18833 33B 16 . DOUB C8 C9 yes N 16 . 18833 33B 17 . SING C9 C7 yes N 17 . 18833 33B 18 . SING N10 C9 no N 18 . 18833 33B 19 . DOUB N10 N11 no N 19 . 18833 33B 20 . SING C12 N11 no N 20 . 18833 33B 21 . SING C12 C13 yes N 21 . 18833 33B 22 . SING C13 H13 no N 22 . 18833 33B 23 . DOUB C14 C12 yes N 23 . 18833 33B 24 . DOUB C15 C13 yes N 24 . 18833 33B 25 . SING C15 H15 no N 25 . 18833 33B 26 . SING C16 C14 yes N 26 . 18833 33B 27 . DOUB C16 C17 yes N 27 . 18833 33B 28 . SING C17 C15 yes N 28 . 18833 33B 29 . SING S17 C16 no N 29 . 18833 33B 30 . SING N18 C17 no N 30 . 18833 33B 31 . SING N18 C19 no N 31 . 18833 33B 32 . DOUB C19 O19 no N 32 . 18833 33B 33 . SING C20 C19 no N 33 . 18833 33B 34 . SING C20 CL2 no N 34 . 18833 33B 35 . SING C20 H20A no N 35 . 18833 33B 36 . DOUB O61 S6 no N 36 . 18833 33B 37 . SING O62 HO62 no N 37 . 18833 33B 38 . DOUB O63 S6 no N 38 . 18833 33B 39 . DOUB O71 S17 no N 39 . 18833 33B 40 . SING O72 S17 no N 40 . 18833 33B 41 . SING O72 HO72 no N 41 . 18833 33B 42 . DOUB O73 S17 no N 42 . 18833 33B 43 . SING H8 C8 no N 43 . 18833 33B 44 . SING CL1 C1 no N 44 . 18833 33B 45 . SING H14 C14 no N 45 . 18833 33B 46 . SING HN18 N18 no N 46 . 18833 33B 47 . SING H20 C20 no N 47 . 18833 33B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18833 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'sample used for measuring RDCs' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PDZ '[U-100% 15N]' . . 1 $PDZ . . 0.75 . . mM . . . . 18833 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18833 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18833 1 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . mM . . . . 18833 1 5 C12E5 'natural abundance' . . . . . . 4.3 . . % . . . . 18833 1 6 n-hexanol 'natural abundance' . . . . . . 1.8 . . % . . . . 18833 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18833 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18833 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18833 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'sample used for measuring RDCs' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PDZ '[U-100% 15N]' . . 1 $PDZ . . 0.75 . . mM . . . . 18833 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18833 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18833 2 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . mM . . . . 18833 2 5 'Pf1 phage' 'natural abundance' . . . . . . 8.5 . . mg/mL . . . . 18833 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18833 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18833 2 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18833 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PDZ '[U-99% 13C; U-99% 15N]' . . 1 $PDZ . . 0.75 . . mM . . . . 18833 3 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18833 3 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18833 3 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . mM . . . . 18833 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18833 3 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18833 3 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 18833 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 18833 1 pH 6.8 . pH 18833 1 pressure 1 . atm 18833 1 temperature 298 . K 18833 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 18833 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 18833 2 pH 6.8 . pH 18833 2 pressure 1 . atm 18833 2 temperature 298 . K 18833 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 18833 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 18833 3 pH 6.8 . pH 18833 3 pressure 1 . atm 18833 3 temperature 298 . K 18833 3 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18833 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18833 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18833 1 processing 18833 1 stop_ save_ save_Cara _Software.Sf_category software _Software.Sf_framecode Cara _Software.Entry_ID 18833 _Software.ID 2 _Software.Name CARA _Software.Version 1.9.0b3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18833 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18833 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18833 _Software.ID 3 _Software.Name TALOS _Software.Version '3.80F1 Rev 2012.080.14.41' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18833 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18833 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18833 _Software.ID 4 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18833 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18833 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18833 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version 2.32 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18833 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18833 5 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 18833 _Software.ID 6 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 18833 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18833 6 stop_ save_ save_WhatIF _Software.Sf_category software _Software.Sf_framecode WhatIF _Software.Entry_ID 18833 _Software.ID 7 _Software.Name WhatIF _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Vriend . . 18833 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18833 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 18833 _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 18833 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 18833 _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 . . . 18833 1 2 spectrometer_2 Bruker Avance . 700 . . . 18833 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 18833 _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 . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18833 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18833 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18833 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18833 1 5 '3D HNCO' no . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18833 1 6 '3D HNCACB' no . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18833 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18833 1 8 '3D C(CO)NH' no . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18833 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18833 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18833 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 18833 1 12 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_3 anisotropic . . 3 $sample_conditions_3 . . . . . . . . . . . . . . . . . . . . . 18833 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 18833 _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 water protons . . . . ppm 4.71 internal indirect 0.25144953 . . . . . . . . . 18833 1 H 1 water protons . . . . ppm 4.71 internal direct 1 . . . . . . . . . 18833 1 N 15 water protons . . . . ppm 4.71 internal indirect 0.101329118 . . . . . . . . . 18833 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 18833 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18833 1 2 '2D 1H-13C HSQC aliphatic' . . . 18833 1 3 '2D 1H-13C HSQC aromatic' . . . 18833 1 4 '3D CBCA(CO)NH' . . . 18833 1 5 '3D HNCO' . . . 18833 1 6 '3D HNCACB' . . . 18833 1 7 '3D HCCH-TOCSY' . . . 18833 1 8 '3D C(CO)NH' . . . 18833 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 3.883 0.020 . 1 . . . A 1 GLY HA2 . 18833 1 2 . 1 1 1 1 GLY HA3 H 1 3.883 0.020 . 1 . . . A 1 GLY HA3 . 18833 1 3 . 1 1 1 1 GLY CA C 13 43.291 0.3 . 1 . . . A 1 GLY CA . 18833 1 4 . 1 1 2 2 PRO HA H 1 4.472 0.020 . 1 . . . A 2 PRO HA . 18833 1 5 . 1 1 2 2 PRO HB2 H 1 1.468 0.020 . 2 . . . A 2 PRO HB2 . 18833 1 6 . 1 1 2 2 PRO HB3 H 1 2.072 0.020 . 2 . . . A 2 PRO HB3 . 18833 1 7 . 1 1 2 2 PRO HG2 H 1 1.324 0.020 . 2 . . . A 2 PRO HG2 . 18833 1 8 . 1 1 2 2 PRO HG3 H 1 1.366 0.020 . 2 . . . A 2 PRO HG3 . 18833 1 9 . 1 1 2 2 PRO HD2 H 1 3.320 0.020 . 2 . . . A 2 PRO HD2 . 18833 1 10 . 1 1 2 2 PRO HD3 H 1 3.372 0.020 . 2 . . . A 2 PRO HD3 . 18833 1 11 . 1 1 2 2 PRO C C 13 175.867 0.3 . 1 . . . A 2 PRO C . 18833 1 12 . 1 1 2 2 PRO CA C 13 62.840 0.3 . 1 . . . A 2 PRO CA . 18833 1 13 . 1 1 2 2 PRO CB C 13 32.313 0.3 . 1 . . . A 2 PRO CB . 18833 1 14 . 1 1 2 2 PRO CG C 13 26.654 0.3 . 1 . . . A 2 PRO CG . 18833 1 15 . 1 1 2 2 PRO CD C 13 49.658 0.3 . 1 . . . A 2 PRO CD . 18833 1 16 . 1 1 3 3 LYS H H 1 8.933 0.020 . 1 . . . A 3 LYS H . 18833 1 17 . 1 1 3 3 LYS HA H 1 4.607 0.020 . 1 . . . A 3 LYS HA . 18833 1 18 . 1 1 3 3 LYS HB2 H 1 1.757 0.020 . 1 . . . A 3 LYS HB2 . 18833 1 19 . 1 1 3 3 LYS HB3 H 1 1.757 0.020 . 1 . . . A 3 LYS HB3 . 18833 1 20 . 1 1 3 3 LYS HG2 H 1 1.495 0.020 . 1 . . . A 3 LYS HG2 . 18833 1 21 . 1 1 3 3 LYS HG3 H 1 1.495 0.020 . 1 . . . A 3 LYS HG3 . 18833 1 22 . 1 1 3 3 LYS HD2 H 1 1.694 0.020 . 1 . . . A 3 LYS HD2 . 18833 1 23 . 1 1 3 3 LYS HD3 H 1 1.694 0.020 . 1 . . . A 3 LYS HD3 . 18833 1 24 . 1 1 3 3 LYS HE2 H 1 3.045 0.020 . 1 . . . A 3 LYS HE2 . 18833 1 25 . 1 1 3 3 LYS HE3 H 1 3.045 0.020 . 1 . . . A 3 LYS HE3 . 18833 1 26 . 1 1 3 3 LYS CA C 13 53.607 0.3 . 1 . . . A 3 LYS CA . 18833 1 27 . 1 1 3 3 LYS CB C 13 31.587 0.3 . 1 . . . A 3 LYS CB . 18833 1 28 . 1 1 3 3 LYS CG C 13 24.363 0.3 . 1 . . . A 3 LYS CG . 18833 1 29 . 1 1 3 3 LYS CD C 13 28.745 0.3 . 1 . . . A 3 LYS CD . 18833 1 30 . 1 1 3 3 LYS CE C 13 42.055 0.3 . 1 . . . A 3 LYS CE . 18833 1 31 . 1 1 3 3 LYS N N 15 124.698 0.3 . 1 . . . A 3 LYS N . 18833 1 32 . 1 1 4 4 PRO HA H 1 3.941 0.020 . 1 . . . A 4 PRO HA . 18833 1 33 . 1 1 4 4 PRO HB2 H 1 2.092 0.020 . 2 . . . A 4 PRO HB2 . 18833 1 34 . 1 1 4 4 PRO HB3 H 1 1.823 0.020 . 2 . . . A 4 PRO HB3 . 18833 1 35 . 1 1 4 4 PRO HG2 H 1 1.997 0.020 . 2 . . . A 4 PRO HG2 . 18833 1 36 . 1 1 4 4 PRO HG3 H 1 2.137 0.020 . 2 . . . A 4 PRO HG3 . 18833 1 37 . 1 1 4 4 PRO HD2 H 1 3.536 0.020 . 2 . . . A 4 PRO HD2 . 18833 1 38 . 1 1 4 4 PRO HD3 H 1 3.793 0.020 . 2 . . . A 4 PRO HD3 . 18833 1 39 . 1 1 4 4 PRO C C 13 177.504 0.3 . 1 . . . A 4 PRO C . 18833 1 40 . 1 1 4 4 PRO CA C 13 64.512 0.3 . 1 . . . A 4 PRO CA . 18833 1 41 . 1 1 4 4 PRO CB C 13 31.670 0.3 . 1 . . . A 4 PRO CB . 18833 1 42 . 1 1 4 4 PRO CG C 13 27.890 0.3 . 1 . . . A 4 PRO CG . 18833 1 43 . 1 1 4 4 PRO CD C 13 50.141 0.3 . 1 . . . A 4 PRO CD . 18833 1 44 . 1 1 5 5 GLY H H 1 9.014 0.020 . 1 . . . A 5 GLY H . 18833 1 45 . 1 1 5 5 GLY HA2 H 1 3.755 0.020 . 2 . . . A 5 GLY HA2 . 18833 1 46 . 1 1 5 5 GLY HA3 H 1 4.388 0.020 . 2 . . . A 5 GLY HA3 . 18833 1 47 . 1 1 5 5 GLY C C 13 174.146 0.3 . 1 . . . A 5 GLY C . 18833 1 48 . 1 1 5 5 GLY CA C 13 45.072 0.3 . 1 . . . A 5 GLY CA . 18833 1 49 . 1 1 5 5 GLY N N 15 113.652 0.3 . 1 . . . A 5 GLY N . 18833 1 50 . 1 1 6 6 ASP H H 1 8.489 0.020 . 1 . . . A 6 ASP H . 18833 1 51 . 1 1 6 6 ASP HA H 1 4.671 0.020 . 1 . . . A 6 ASP HA . 18833 1 52 . 1 1 6 6 ASP HB2 H 1 2.964 0.020 . 2 . . . A 6 ASP HB2 . 18833 1 53 . 1 1 6 6 ASP HB3 H 1 2.665 0.020 . 2 . . . A 6 ASP HB3 . 18833 1 54 . 1 1 6 6 ASP C C 13 175.762 0.3 . 1 . . . A 6 ASP C . 18833 1 55 . 1 1 6 6 ASP CA C 13 54.899 0.3 . 1 . . . A 6 ASP CA . 18833 1 56 . 1 1 6 6 ASP CB C 13 41.406 0.3 . 1 . . . A 6 ASP CB . 18833 1 57 . 1 1 6 6 ASP N N 15 121.766 0.3 . 1 . . . A 6 ASP N . 18833 1 58 . 1 1 7 7 ILE H H 1 8.368 0.020 . 1 . . . A 7 ILE H . 18833 1 59 . 1 1 7 7 ILE HA H 1 5.333 0.020 . 1 . . . A 7 ILE HA . 18833 1 60 . 1 1 7 7 ILE HB H 1 1.765 0.020 . 1 . . . A 7 ILE HB . 18833 1 61 . 1 1 7 7 ILE HG12 H 1 1.642 0.020 . 2 . . . A 7 ILE HG12 . 18833 1 62 . 1 1 7 7 ILE HG13 H 1 1.180 0.020 . 2 . . . A 7 ILE HG13 . 18833 1 63 . 1 1 7 7 ILE HG21 H 1 0.835 0.020 . 1 . . . A 7 ILE HG21 . 18833 1 64 . 1 1 7 7 ILE HG22 H 1 0.835 0.020 . 1 . . . A 7 ILE HG22 . 18833 1 65 . 1 1 7 7 ILE HG23 H 1 0.835 0.020 . 1 . . . A 7 ILE HG23 . 18833 1 66 . 1 1 7 7 ILE HD11 H 1 0.807 0.020 . 1 . . . A 7 ILE HD11 . 18833 1 67 . 1 1 7 7 ILE HD12 H 1 0.807 0.020 . 1 . . . A 7 ILE HD12 . 18833 1 68 . 1 1 7 7 ILE HD13 H 1 0.807 0.020 . 1 . . . A 7 ILE HD13 . 18833 1 69 . 1 1 7 7 ILE C C 13 176.854 0.3 . 1 . . . A 7 ILE C . 18833 1 70 . 1 1 7 7 ILE CA C 13 59.632 0.3 . 1 . . . A 7 ILE CA . 18833 1 71 . 1 1 7 7 ILE CB C 13 38.215 0.3 . 1 . . . A 7 ILE CB . 18833 1 72 . 1 1 7 7 ILE CG1 C 13 27.765 0.3 . 1 . . . A 7 ILE CG1 . 18833 1 73 . 1 1 7 7 ILE CG2 C 13 17.769 0.3 . 1 . . . A 7 ILE CG2 . 18833 1 74 . 1 1 7 7 ILE CD1 C 13 12.407 0.3 . 1 . . . A 7 ILE CD1 . 18833 1 75 . 1 1 7 7 ILE N N 15 121.794 0.3 . 1 . . . A 7 ILE N . 18833 1 76 . 1 1 8 8 PHE H H 1 9.498 0.020 . 1 . . . A 8 PHE H . 18833 1 77 . 1 1 8 8 PHE HA H 1 5.064 0.020 . 1 . . . A 8 PHE HA . 18833 1 78 . 1 1 8 8 PHE HB2 H 1 3.035 0.020 . 1 . . . A 8 PHE HB2 . 18833 1 79 . 1 1 8 8 PHE HB3 H 1 3.035 0.020 . 1 . . . A 8 PHE HB3 . 18833 1 80 . 1 1 8 8 PHE HD1 H 1 7.023 0.020 . 1 . . . A 8 PHE HD1 . 18833 1 81 . 1 1 8 8 PHE HD2 H 1 7.023 0.020 . 1 . . . A 8 PHE HD2 . 18833 1 82 . 1 1 8 8 PHE HE1 H 1 6.791 0.020 . 1 . . . A 8 PHE HE1 . 18833 1 83 . 1 1 8 8 PHE HE2 H 1 6.791 0.020 . 1 . . . A 8 PHE HE2 . 18833 1 84 . 1 1 8 8 PHE HZ H 1 7.325 0.020 . 1 . . . A 8 PHE HZ . 18833 1 85 . 1 1 8 8 PHE C C 13 171.167 0.3 . 1 . . . A 8 PHE C . 18833 1 86 . 1 1 8 8 PHE CA C 13 55.550 0.3 . 1 . . . A 8 PHE CA . 18833 1 87 . 1 1 8 8 PHE CB C 13 41.333 0.3 . 1 . . . A 8 PHE CB . 18833 1 88 . 1 1 8 8 PHE CD1 C 13 131.889 0.3 . 1 . . . A 8 PHE CD1 . 18833 1 89 . 1 1 8 8 PHE CD2 C 13 131.889 0.3 . 1 . . . A 8 PHE CD2 . 18833 1 90 . 1 1 8 8 PHE CE1 C 13 131.229 0.3 . 1 . . . A 8 PHE CE1 . 18833 1 91 . 1 1 8 8 PHE CE2 C 13 131.229 0.3 . 1 . . . A 8 PHE CE2 . 18833 1 92 . 1 1 8 8 PHE CZ C 13 129.690 0.3 . 1 . . . A 8 PHE CZ . 18833 1 93 . 1 1 8 8 PHE N N 15 125.873 0.3 . 1 . . . A 8 PHE N . 18833 1 94 . 1 1 9 9 GLU H H 1 8.502 0.020 . 1 . . . A 9 GLU H . 18833 1 95 . 1 1 9 9 GLU HA H 1 5.215 0.020 . 1 . . . A 9 GLU HA . 18833 1 96 . 1 1 9 9 GLU HB2 H 1 1.853 0.020 . 2 . . . A 9 GLU HB2 . 18833 1 97 . 1 1 9 9 GLU HB3 H 1 1.896 0.020 . 2 . . . A 9 GLU HB3 . 18833 1 98 . 1 1 9 9 GLU HG2 H 1 2.152 0.020 . 1 . . . A 9 GLU HG2 . 18833 1 99 . 1 1 9 9 GLU HG3 H 1 2.152 0.020 . 1 . . . A 9 GLU HG3 . 18833 1 100 . 1 1 9 9 GLU C C 13 176.019 0.3 . 1 . . . A 9 GLU C . 18833 1 101 . 1 1 9 9 GLU CA C 13 53.989 0.3 . 1 . . . A 9 GLU CA . 18833 1 102 . 1 1 9 9 GLU CB C 13 33.411 0.3 . 1 . . . A 9 GLU CB . 18833 1 103 . 1 1 9 9 GLU CG C 13 37.097 0.3 . 1 . . . A 9 GLU CG . 18833 1 104 . 1 1 9 9 GLU N N 15 119.065 0.3 . 1 . . . A 9 GLU N . 18833 1 105 . 1 1 10 10 VAL H H 1 8.581 0.020 . 1 . . . A 10 VAL H . 18833 1 106 . 1 1 10 10 VAL HA H 1 4.135 0.020 . 1 . . . A 10 VAL HA . 18833 1 107 . 1 1 10 10 VAL HB H 1 1.675 0.020 . 1 . . . A 10 VAL HB . 18833 1 108 . 1 1 10 10 VAL HG11 H 1 0.835 0.020 . 2 . . . A 10 VAL HG11 . 18833 1 109 . 1 1 10 10 VAL HG12 H 1 0.835 0.020 . 2 . . . A 10 VAL HG12 . 18833 1 110 . 1 1 10 10 VAL HG13 H 1 0.835 0.020 . 2 . . . A 10 VAL HG13 . 18833 1 111 . 1 1 10 10 VAL HG21 H 1 0.791 0.020 . 2 . . . A 10 VAL HG21 . 18833 1 112 . 1 1 10 10 VAL HG22 H 1 0.791 0.020 . 2 . . . A 10 VAL HG22 . 18833 1 113 . 1 1 10 10 VAL HG23 H 1 0.791 0.020 . 2 . . . A 10 VAL HG23 . 18833 1 114 . 1 1 10 10 VAL C C 13 173.177 0.3 . 1 . . . A 10 VAL C . 18833 1 115 . 1 1 10 10 VAL CA C 13 61.113 0.3 . 1 . . . A 10 VAL CA . 18833 1 116 . 1 1 10 10 VAL CB C 13 36.781 0.3 . 1 . . . A 10 VAL CB . 18833 1 117 . 1 1 10 10 VAL CG1 C 13 21.507 0.3 . 1 . . . A 10 VAL CG1 . 18833 1 118 . 1 1 10 10 VAL CG2 C 13 22.696 0.3 . 1 . . . A 10 VAL CG2 . 18833 1 119 . 1 1 10 10 VAL N N 15 120.078 0.3 . 1 . . . A 10 VAL N . 18833 1 120 . 1 1 11 11 GLU H H 1 7.810 0.020 . 1 . . . A 11 GLU H . 18833 1 121 . 1 1 11 11 GLU HA H 1 4.999 0.020 . 1 . . . A 11 GLU HA . 18833 1 122 . 1 1 11 11 GLU HB2 H 1 1.884 0.020 . 2 . . . A 11 GLU HB2 . 18833 1 123 . 1 1 11 11 GLU HB3 H 1 1.791 0.020 . 2 . . . A 11 GLU HB3 . 18833 1 124 . 1 1 11 11 GLU HG2 H 1 1.805 0.020 . 1 . . . A 11 GLU HG2 . 18833 1 125 . 1 1 11 11 GLU HG3 H 1 1.805 0.020 . 1 . . . A 11 GLU HG3 . 18833 1 126 . 1 1 11 11 GLU C C 13 174.618 0.3 . 1 . . . A 11 GLU C . 18833 1 127 . 1 1 11 11 GLU CA C 13 54.814 0.3 . 1 . . . A 11 GLU CA . 18833 1 128 . 1 1 11 11 GLU CB C 13 31.008 0.3 . 1 . . . A 11 GLU CB . 18833 1 129 . 1 1 11 11 GLU CG C 13 37.162 0.3 . 1 . . . A 11 GLU CG . 18833 1 130 . 1 1 11 11 GLU N N 15 126.482 0.3 . 1 . . . A 11 GLU N . 18833 1 131 . 1 1 12 12 LEU H H 1 8.888 0.020 . 1 . . . A 12 LEU H . 18833 1 132 . 1 1 12 12 LEU HA H 1 4.654 0.020 . 1 . . . A 12 LEU HA . 18833 1 133 . 1 1 12 12 LEU HB2 H 1 1.301 0.020 . 1 . . . A 12 LEU HB2 . 18833 1 134 . 1 1 12 12 LEU HB3 H 1 1.301 0.020 . 1 . . . A 12 LEU HB3 . 18833 1 135 . 1 1 12 12 LEU HG H 1 1.363 0.020 . 1 . . . A 12 LEU HG . 18833 1 136 . 1 1 12 12 LEU HD11 H 1 0.715 0.020 . 2 . . . A 12 LEU HD11 . 18833 1 137 . 1 1 12 12 LEU HD12 H 1 0.715 0.020 . 2 . . . A 12 LEU HD12 . 18833 1 138 . 1 1 12 12 LEU HD13 H 1 0.715 0.020 . 2 . . . A 12 LEU HD13 . 18833 1 139 . 1 1 12 12 LEU HD21 H 1 0.736 0.020 . 2 . . . A 12 LEU HD21 . 18833 1 140 . 1 1 12 12 LEU HD22 H 1 0.736 0.020 . 2 . . . A 12 LEU HD22 . 18833 1 141 . 1 1 12 12 LEU HD23 H 1 0.736 0.020 . 2 . . . A 12 LEU HD23 . 18833 1 142 . 1 1 12 12 LEU C C 13 174.013 0.3 . 1 . . . A 12 LEU C . 18833 1 143 . 1 1 12 12 LEU CA C 13 53.174 0.3 . 1 . . . A 12 LEU CA . 18833 1 144 . 1 1 12 12 LEU CB C 13 45.866 0.3 . 1 . . . A 12 LEU CB . 18833 1 145 . 1 1 12 12 LEU CG C 13 26.311 0.3 . 1 . . . A 12 LEU CG . 18833 1 146 . 1 1 12 12 LEU CD1 C 13 25.525 0.3 . 1 . . . A 12 LEU CD1 . 18833 1 147 . 1 1 12 12 LEU CD2 C 13 24.856 0.3 . 1 . . . A 12 LEU CD2 . 18833 1 148 . 1 1 12 12 LEU N N 15 126.093 0.3 . 1 . . . A 12 LEU N . 18833 1 149 . 1 1 13 13 ALA H H 1 8.494 0.020 . 1 . . . A 13 ALA H . 18833 1 150 . 1 1 13 13 ALA HA H 1 5.101 0.020 . 1 . . . A 13 ALA HA . 18833 1 151 . 1 1 13 13 ALA HB1 H 1 1.323 0.020 . 1 . . . A 13 ALA HB1 . 18833 1 152 . 1 1 13 13 ALA HB2 H 1 1.323 0.020 . 1 . . . A 13 ALA HB2 . 18833 1 153 . 1 1 13 13 ALA HB3 H 1 1.323 0.020 . 1 . . . A 13 ALA HB3 . 18833 1 154 . 1 1 13 13 ALA C C 13 177.290 0.3 . 1 . . . A 13 ALA C . 18833 1 155 . 1 1 13 13 ALA CA C 13 49.883 0.3 . 1 . . . A 13 ALA CA . 18833 1 156 . 1 1 13 13 ALA CB C 13 19.409 0.3 . 1 . . . A 13 ALA CB . 18833 1 157 . 1 1 13 13 ALA N N 15 126.137 0.3 . 1 . . . A 13 ALA N . 18833 1 158 . 1 1 14 14 LYS H H 1 8.486 0.020 . 1 . . . A 14 LYS H . 18833 1 159 . 1 1 14 14 LYS HA H 1 3.798 0.020 . 1 . . . A 14 LYS HA . 18833 1 160 . 1 1 14 14 LYS HB2 H 1 1.751 0.020 . 1 . . . A 14 LYS HB2 . 18833 1 161 . 1 1 14 14 LYS HB3 H 1 1.751 0.020 . 1 . . . A 14 LYS HB3 . 18833 1 162 . 1 1 14 14 LYS HG2 H 1 0.867 0.020 . 1 . . . A 14 LYS HG2 . 18833 1 163 . 1 1 14 14 LYS HG3 H 1 0.867 0.020 . 1 . . . A 14 LYS HG3 . 18833 1 164 . 1 1 14 14 LYS HD2 H 1 1.489 0.020 . 2 . . . A 14 LYS HD2 . 18833 1 165 . 1 1 14 14 LYS HD3 H 1 1.333 0.020 . 2 . . . A 14 LYS HD3 . 18833 1 166 . 1 1 14 14 LYS HE2 H 1 2.796 0.020 . 1 . . . A 14 LYS HE2 . 18833 1 167 . 1 1 14 14 LYS HE3 H 1 2.796 0.020 . 1 . . . A 14 LYS HE3 . 18833 1 168 . 1 1 14 14 LYS C C 13 176.313 0.3 . 1 . . . A 14 LYS C . 18833 1 169 . 1 1 14 14 LYS CA C 13 57.798 0.3 . 1 . . . A 14 LYS CA . 18833 1 170 . 1 1 14 14 LYS CB C 13 33.913 0.3 . 1 . . . A 14 LYS CB . 18833 1 171 . 1 1 14 14 LYS CG C 13 26.883 0.3 . 1 . . . A 14 LYS CG . 18833 1 172 . 1 1 14 14 LYS CD C 13 29.965 0.3 . 1 . . . A 14 LYS CD . 18833 1 173 . 1 1 14 14 LYS CE C 13 42.009 0.3 . 1 . . . A 14 LYS CE . 18833 1 174 . 1 1 14 14 LYS N N 15 120.270 0.3 . 1 . . . A 14 LYS N . 18833 1 175 . 1 1 15 15 ASN H H 1 8.139 0.020 . 1 . . . A 15 ASN H . 18833 1 176 . 1 1 15 15 ASN HA H 1 4.824 0.020 . 1 . . . A 15 ASN HA . 18833 1 177 . 1 1 15 15 ASN HB2 H 1 2.785 0.020 . 2 . . . A 15 ASN HB2 . 18833 1 178 . 1 1 15 15 ASN HB3 H 1 2.831 0.020 . 2 . . . A 15 ASN HB3 . 18833 1 179 . 1 1 15 15 ASN CA C 13 52.779 0.3 . 1 . . . A 15 ASN CA . 18833 1 180 . 1 1 15 15 ASN CB C 13 40.122 0.3 . 1 . . . A 15 ASN CB . 18833 1 181 . 1 1 15 15 ASN N N 15 117.746 0.3 . 1 . . . A 15 ASN N . 18833 1 182 . 1 1 16 16 ASP HA H 1 4.301 0.020 . 1 . . . A 16 ASP HA . 18833 1 183 . 1 1 16 16 ASP HB2 H 1 2.895 0.020 . 2 . . . A 16 ASP HB2 . 18833 1 184 . 1 1 16 16 ASP HB3 H 1 2.552 0.020 . 2 . . . A 16 ASP HB3 . 18833 1 185 . 1 1 16 16 ASP C C 13 175.367 0.3 . 1 . . . A 16 ASP C . 18833 1 186 . 1 1 16 16 ASP CA C 13 55.452 0.3 . 1 . . . A 16 ASP CA . 18833 1 187 . 1 1 16 16 ASP CB C 13 39.456 0.3 . 1 . . . A 16 ASP CB . 18833 1 188 . 1 1 17 17 ASN H H 1 8.698 0.020 . 1 . . . A 17 ASN H . 18833 1 189 . 1 1 17 17 ASN HA H 1 4.380 0.020 . 1 . . . A 17 ASN HA . 18833 1 190 . 1 1 17 17 ASN HB2 H 1 2.828 0.020 . 2 . . . A 17 ASN HB2 . 18833 1 191 . 1 1 17 17 ASN HB3 H 1 3.084 0.020 . 2 . . . A 17 ASN HB3 . 18833 1 192 . 1 1 17 17 ASN C C 13 174.599 0.3 . 1 . . . A 17 ASN C . 18833 1 193 . 1 1 17 17 ASN CA C 13 53.793 0.3 . 1 . . . A 17 ASN CA . 18833 1 194 . 1 1 17 17 ASN CB C 13 38.716 0.3 . 1 . . . A 17 ASN CB . 18833 1 195 . 1 1 17 17 ASN N N 15 111.793 0.3 . 1 . . . A 17 ASN N . 18833 1 196 . 1 1 18 18 SER H H 1 7.989 0.020 . 1 . . . A 18 SER H . 18833 1 197 . 1 1 18 18 SER HA H 1 4.827 0.020 . 1 . . . A 18 SER HA . 18833 1 198 . 1 1 18 18 SER HB2 H 1 3.779 0.020 . 2 . . . A 18 SER HB2 . 18833 1 199 . 1 1 18 18 SER HB3 H 1 3.903 0.020 . 2 . . . A 18 SER HB3 . 18833 1 200 . 1 1 18 18 SER CA C 13 56.795 0.3 . 1 . . . A 18 SER CA . 18833 1 201 . 1 1 18 18 SER CB C 13 64.855 0.3 . 1 . . . A 18 SER CB . 18833 1 202 . 1 1 18 18 SER N N 15 112.321 0.3 . 1 . . . A 18 SER N . 18833 1 203 . 1 1 19 19 LEU H H 1 9.247 0.020 . 1 . . . A 19 LEU H . 18833 1 204 . 1 1 19 19 LEU HA H 1 4.166 0.020 . 1 . . . A 19 LEU HA . 18833 1 205 . 1 1 19 19 LEU HB2 H 1 1.745 0.020 . 2 . . . A 19 LEU HB2 . 18833 1 206 . 1 1 19 19 LEU HB3 H 1 1.550 0.020 . 2 . . . A 19 LEU HB3 . 18833 1 207 . 1 1 19 19 LEU HG H 1 1.615 0.020 . 1 . . . A 19 LEU HG . 18833 1 208 . 1 1 19 19 LEU HD11 H 1 0.870 0.020 . 2 . . . A 19 LEU HD11 . 18833 1 209 . 1 1 19 19 LEU HD12 H 1 0.870 0.020 . 2 . . . A 19 LEU HD12 . 18833 1 210 . 1 1 19 19 LEU HD13 H 1 0.870 0.020 . 2 . . . A 19 LEU HD13 . 18833 1 211 . 1 1 19 19 LEU HD21 H 1 0.733 0.020 . 2 . . . A 19 LEU HD21 . 18833 1 212 . 1 1 19 19 LEU HD22 H 1 0.733 0.020 . 2 . . . A 19 LEU HD22 . 18833 1 213 . 1 1 19 19 LEU HD23 H 1 0.733 0.020 . 2 . . . A 19 LEU HD23 . 18833 1 214 . 1 1 19 19 LEU C C 13 177.329 0.3 . 1 . . . A 19 LEU C . 18833 1 215 . 1 1 19 19 LEU CA C 13 56.513 0.3 . 1 . . . A 19 LEU CA . 18833 1 216 . 1 1 19 19 LEU CB C 13 43.319 0.3 . 1 . . . A 19 LEU CB . 18833 1 217 . 1 1 19 19 LEU CG C 13 26.767 0.3 . 1 . . . A 19 LEU CG . 18833 1 218 . 1 1 19 19 LEU CD1 C 13 25.727 0.3 . 1 . . . A 19 LEU CD1 . 18833 1 219 . 1 1 19 19 LEU CD2 C 13 24.207 0.3 . 1 . . . A 19 LEU CD2 . 18833 1 220 . 1 1 19 19 LEU N N 15 127.097 0.3 . 1 . . . A 19 LEU N . 18833 1 221 . 1 1 20 20 GLY H H 1 8.664 0.020 . 1 . . . A 20 GLY H . 18833 1 222 . 1 1 20 20 GLY HA2 H 1 3.820 0.020 . 2 . . . A 20 GLY HA2 . 18833 1 223 . 1 1 20 20 GLY HA3 H 1 4.165 0.020 . 2 . . . A 20 GLY HA3 . 18833 1 224 . 1 1 20 20 GLY C C 13 175.984 0.3 . 1 . . . A 20 GLY C . 18833 1 225 . 1 1 20 20 GLY CA C 13 46.799 0.3 . 1 . . . A 20 GLY CA . 18833 1 226 . 1 1 20 20 GLY N N 15 104.340 0.3 . 1 . . . A 20 GLY N . 18833 1 227 . 1 1 21 21 ILE H H 1 7.614 0.020 . 1 . . . A 21 ILE H . 18833 1 228 . 1 1 21 21 ILE HA H 1 4.996 0.020 . 1 . . . A 21 ILE HA . 18833 1 229 . 1 1 21 21 ILE HB H 1 1.554 0.020 . 1 . . . A 21 ILE HB . 18833 1 230 . 1 1 21 21 ILE HG12 H 1 1.433 0.020 . 1 . . . A 21 ILE HG12 . 18833 1 231 . 1 1 21 21 ILE HG13 H 1 1.433 0.020 . 1 . . . A 21 ILE HG13 . 18833 1 232 . 1 1 21 21 ILE HG21 H 1 0.734 0.020 . 1 . . . A 21 ILE HG21 . 18833 1 233 . 1 1 21 21 ILE HG22 H 1 0.734 0.020 . 1 . . . A 21 ILE HG22 . 18833 1 234 . 1 1 21 21 ILE HG23 H 1 0.734 0.020 . 1 . . . A 21 ILE HG23 . 18833 1 235 . 1 1 21 21 ILE HD11 H 1 0.587 0.020 . 1 . . . A 21 ILE HD11 . 18833 1 236 . 1 1 21 21 ILE HD12 H 1 0.587 0.020 . 1 . . . A 21 ILE HD12 . 18833 1 237 . 1 1 21 21 ILE HD13 H 1 0.587 0.020 . 1 . . . A 21 ILE HD13 . 18833 1 238 . 1 1 21 21 ILE C C 13 175.972 0.3 . 1 . . . A 21 ILE C . 18833 1 239 . 1 1 21 21 ILE CA C 13 59.781 0.3 . 1 . . . A 21 ILE CA . 18833 1 240 . 1 1 21 21 ILE CB C 13 42.622 0.3 . 1 . . . A 21 ILE CB . 18833 1 241 . 1 1 21 21 ILE CG1 C 13 26.329 0.3 . 1 . . . A 21 ILE CG1 . 18833 1 242 . 1 1 21 21 ILE CG2 C 13 18.533 0.3 . 1 . . . A 21 ILE CG2 . 18833 1 243 . 1 1 21 21 ILE CD1 C 13 13.668 0.3 . 1 . . . A 21 ILE CD1 . 18833 1 244 . 1 1 21 21 ILE N N 15 115.279 0.3 . 1 . . . A 21 ILE N . 18833 1 245 . 1 1 22 22 CYS H H 1 8.506 0.020 . 1 . . . A 22 CYS H . 18833 1 246 . 1 1 22 22 CYS HA H 1 5.271 0.020 . 1 . . . A 22 CYS HA . 18833 1 247 . 1 1 22 22 CYS HB2 H 1 3.807 0.020 . 2 . . . A 22 CYS HB2 . 18833 1 248 . 1 1 22 22 CYS HB3 H 1 2.335 0.020 . 2 . . . A 22 CYS HB3 . 18833 1 249 . 1 1 22 22 CYS C C 13 175.904 0.3 . 1 . . . A 22 CYS C . 18833 1 250 . 1 1 22 22 CYS CA C 13 51.945 0.3 . 1 . . . A 22 CYS CA . 18833 1 251 . 1 1 22 22 CYS CB C 13 35.192 0.3 . 1 . . . A 22 CYS CB . 18833 1 252 . 1 1 22 22 CYS N N 15 122.210 0.3 . 1 . . . A 22 CYS N . 18833 1 253 . 1 1 23 23 VAL H H 1 9.203 0.020 . 1 . . . A 23 VAL H . 18833 1 254 . 1 1 23 23 VAL HA H 1 5.467 0.020 . 1 . . . A 23 VAL HA . 18833 1 255 . 1 1 23 23 VAL HB H 1 2.202 0.020 . 1 . . . A 23 VAL HB . 18833 1 256 . 1 1 23 23 VAL HG11 H 1 0.541 0.020 . 2 . . . A 23 VAL HG11 . 18833 1 257 . 1 1 23 23 VAL HG12 H 1 0.541 0.020 . 2 . . . A 23 VAL HG12 . 18833 1 258 . 1 1 23 23 VAL HG13 H 1 0.541 0.020 . 2 . . . A 23 VAL HG13 . 18833 1 259 . 1 1 23 23 VAL HG21 H 1 0.636 0.020 . 2 . . . A 23 VAL HG21 . 18833 1 260 . 1 1 23 23 VAL HG22 H 1 0.636 0.020 . 2 . . . A 23 VAL HG22 . 18833 1 261 . 1 1 23 23 VAL HG23 H 1 0.636 0.020 . 2 . . . A 23 VAL HG23 . 18833 1 262 . 1 1 23 23 VAL C C 13 173.821 0.3 . 1 . . . A 23 VAL C . 18833 1 263 . 1 1 23 23 VAL CA C 13 59.820 0.3 . 1 . . . A 23 VAL CA . 18833 1 264 . 1 1 23 23 VAL CB C 13 35.755 0.3 . 1 . . . A 23 VAL CB . 18833 1 265 . 1 1 23 23 VAL CG1 C 13 21.782 0.3 . 1 . . . A 23 VAL CG1 . 18833 1 266 . 1 1 23 23 VAL CG2 C 13 17.413 0.3 . 1 . . . A 23 VAL CG2 . 18833 1 267 . 1 1 23 23 VAL N N 15 117.739 0.3 . 1 . . . A 23 VAL N . 18833 1 268 . 1 1 24 24 THR H H 1 9.237 0.020 . 1 . . . A 24 THR H . 18833 1 269 . 1 1 24 24 THR HA H 1 4.649 0.020 . 1 . . . A 24 THR HA . 18833 1 270 . 1 1 24 24 THR HB H 1 3.903 0.020 . 1 . . . A 24 THR HB . 18833 1 271 . 1 1 24 24 THR HG21 H 1 1.106 0.020 . 1 . . . A 24 THR HG21 . 18833 1 272 . 1 1 24 24 THR HG22 H 1 1.106 0.020 . 1 . . . A 24 THR HG22 . 18833 1 273 . 1 1 24 24 THR HG23 H 1 1.106 0.020 . 1 . . . A 24 THR HG23 . 18833 1 274 . 1 1 24 24 THR C C 13 171.786 0.3 . 1 . . . A 24 THR C . 18833 1 275 . 1 1 24 24 THR CA C 13 59.529 0.3 . 1 . . . A 24 THR CA . 18833 1 276 . 1 1 24 24 THR CB C 13 70.563 0.3 . 1 . . . A 24 THR CB . 18833 1 277 . 1 1 24 24 THR CG2 C 13 18.917 0.3 . 1 . . . A 24 THR CG2 . 18833 1 278 . 1 1 24 24 THR N N 15 114.753 0.3 . 1 . . . A 24 THR N . 18833 1 279 . 1 1 25 25 GLY H H 1 8.291 0.020 . 1 . . . A 25 GLY H . 18833 1 280 . 1 1 25 25 GLY HA2 H 1 4.083 0.020 . 2 . . . A 25 GLY HA2 . 18833 1 281 . 1 1 25 25 GLY HA3 H 1 5.239 0.020 . 2 . . . A 25 GLY HA3 . 18833 1 282 . 1 1 25 25 GLY C C 13 174.099 0.3 . 1 . . . A 25 GLY C . 18833 1 283 . 1 1 25 25 GLY CA C 13 44.612 0.3 . 1 . . . A 25 GLY CA . 18833 1 284 . 1 1 25 25 GLY N N 15 111.927 0.3 . 1 . . . A 25 GLY N . 18833 1 285 . 1 1 26 26 GLY H H 1 7.545 0.020 . 1 . . . A 26 GLY H . 18833 1 286 . 1 1 26 26 GLY HA2 H 1 3.733 0.020 . 2 . . . A 26 GLY HA2 . 18833 1 287 . 1 1 26 26 GLY HA3 H 1 4.573 0.020 . 2 . . . A 26 GLY HA3 . 18833 1 288 . 1 1 26 26 GLY C C 13 176.180 0.3 . 1 . . . A 26 GLY C . 18833 1 289 . 1 1 26 26 GLY CA C 13 43.803 0.3 . 1 . . . A 26 GLY CA . 18833 1 290 . 1 1 26 26 GLY N N 15 107.140 0.3 . 1 . . . A 26 GLY N . 18833 1 291 . 1 1 27 27 VAL H H 1 8.091 0.020 . 1 . . . A 27 VAL H . 18833 1 292 . 1 1 27 27 VAL HA H 1 4.126 0.020 . 1 . . . A 27 VAL HA . 18833 1 293 . 1 1 27 27 VAL HB H 1 2.079 0.020 . 1 . . . A 27 VAL HB . 18833 1 294 . 1 1 27 27 VAL HG11 H 1 0.907 0.020 . 2 . . . A 27 VAL HG11 . 18833 1 295 . 1 1 27 27 VAL HG12 H 1 0.907 0.020 . 2 . . . A 27 VAL HG12 . 18833 1 296 . 1 1 27 27 VAL HG13 H 1 0.907 0.020 . 2 . . . A 27 VAL HG13 . 18833 1 297 . 1 1 27 27 VAL HG21 H 1 0.872 0.020 . 2 . . . A 27 VAL HG21 . 18833 1 298 . 1 1 27 27 VAL HG22 H 1 0.872 0.020 . 2 . . . A 27 VAL HG22 . 18833 1 299 . 1 1 27 27 VAL HG23 H 1 0.872 0.020 . 2 . . . A 27 VAL HG23 . 18833 1 300 . 1 1 27 27 VAL C C 13 175.764 0.3 . 1 . . . A 27 VAL C . 18833 1 301 . 1 1 27 27 VAL CA C 13 63.795 0.3 . 1 . . . A 27 VAL CA . 18833 1 302 . 1 1 27 27 VAL CB C 13 31.983 0.3 . 1 . . . A 27 VAL CB . 18833 1 303 . 1 1 27 27 VAL CG1 C 13 21.192 0.3 . 1 . . . A 27 VAL CG1 . 18833 1 304 . 1 1 27 27 VAL CG2 C 13 19.892 0.3 . 1 . . . A 27 VAL CG2 . 18833 1 305 . 1 1 27 27 VAL N N 15 116.837 0.3 . 1 . . . A 27 VAL N . 18833 1 306 . 1 1 28 28 ASN H H 1 8.795 0.020 . 1 . . . A 28 ASN H . 18833 1 307 . 1 1 28 28 ASN HA H 1 4.809 0.020 . 1 . . . A 28 ASN HA . 18833 1 308 . 1 1 28 28 ASN HB2 H 1 2.893 0.020 . 2 . . . A 28 ASN HB2 . 18833 1 309 . 1 1 28 28 ASN HB3 H 1 3.074 0.020 . 2 . . . A 28 ASN HB3 . 18833 1 310 . 1 1 28 28 ASN C C 13 174.860 0.3 . 1 . . . A 28 ASN C . 18833 1 311 . 1 1 28 28 ASN CA C 13 53.455 0.3 . 1 . . . A 28 ASN CA . 18833 1 312 . 1 1 28 28 ASN CB C 13 37.747 0.3 . 1 . . . A 28 ASN CB . 18833 1 313 . 1 1 28 28 ASN N N 15 117.997 0.3 . 1 . . . A 28 ASN N . 18833 1 314 . 1 1 29 29 THR H H 1 7.858 0.020 . 1 . . . A 29 THR H . 18833 1 315 . 1 1 29 29 THR HA H 1 4.689 0.020 . 1 . . . A 29 THR HA . 18833 1 316 . 1 1 29 29 THR HB H 1 4.432 0.020 . 1 . . . A 29 THR HB . 18833 1 317 . 1 1 29 29 THR HG21 H 1 1.097 0.020 . 1 . . . A 29 THR HG21 . 18833 1 318 . 1 1 29 29 THR HG22 H 1 1.097 0.020 . 1 . . . A 29 THR HG22 . 18833 1 319 . 1 1 29 29 THR HG23 H 1 1.097 0.020 . 1 . . . A 29 THR HG23 . 18833 1 320 . 1 1 29 29 THR CA C 13 61.526 0.3 . 1 . . . A 29 THR CA . 18833 1 321 . 1 1 29 29 THR CB C 13 70.889 0.3 . 1 . . . A 29 THR CB . 18833 1 322 . 1 1 29 29 THR CG2 C 13 21.380 0.3 . 1 . . . A 29 THR CG2 . 18833 1 323 . 1 1 29 29 THR N N 15 111.381 0.3 . 1 . . . A 29 THR N . 18833 1 324 . 1 1 30 30 SER H H 1 8.433 0.020 . 1 . . . A 30 SER H . 18833 1 325 . 1 1 30 30 SER HA H 1 4.535 0.020 . 1 . . . A 30 SER HA . 18833 1 326 . 1 1 30 30 SER HB2 H 1 3.897 0.020 . 2 . . . A 30 SER HB2 . 18833 1 327 . 1 1 30 30 SER HB3 H 1 4.010 0.020 . 2 . . . A 30 SER HB3 . 18833 1 328 . 1 1 30 30 SER C C 13 174.879 0.3 . 1 . . . A 30 SER C . 18833 1 329 . 1 1 30 30 SER CA C 13 58.380 0.3 . 1 . . . A 30 SER CA . 18833 1 330 . 1 1 30 30 SER CB C 13 63.532 0.3 . 1 . . . A 30 SER CB . 18833 1 331 . 1 1 30 30 SER N N 15 114.070 0.3 . 1 . . . A 30 SER N . 18833 1 332 . 1 1 31 31 VAL H H 1 7.588 0.020 . 1 . . . A 31 VAL H . 18833 1 333 . 1 1 31 31 VAL HA H 1 4.091 0.020 . 1 . . . A 31 VAL HA . 18833 1 334 . 1 1 31 31 VAL HB H 1 2.135 0.020 . 1 . . . A 31 VAL HB . 18833 1 335 . 1 1 31 31 VAL HG11 H 1 0.967 0.020 . 2 . . . A 31 VAL HG11 . 18833 1 336 . 1 1 31 31 VAL HG12 H 1 0.967 0.020 . 2 . . . A 31 VAL HG12 . 18833 1 337 . 1 1 31 31 VAL HG13 H 1 0.967 0.020 . 2 . . . A 31 VAL HG13 . 18833 1 338 . 1 1 31 31 VAL HG21 H 1 1.055 0.020 . 2 . . . A 31 VAL HG21 . 18833 1 339 . 1 1 31 31 VAL HG22 H 1 1.055 0.020 . 2 . . . A 31 VAL HG22 . 18833 1 340 . 1 1 31 31 VAL HG23 H 1 1.055 0.020 . 2 . . . A 31 VAL HG23 . 18833 1 341 . 1 1 31 31 VAL C C 13 176.528 0.3 . 1 . . . A 31 VAL C . 18833 1 342 . 1 1 31 31 VAL CA C 13 62.145 0.3 . 1 . . . A 31 VAL CA . 18833 1 343 . 1 1 31 31 VAL CB C 13 32.500 0.3 . 1 . . . A 31 VAL CB . 18833 1 344 . 1 1 31 31 VAL CG1 C 13 21.283 0.3 . 1 . . . A 31 VAL CG1 . 18833 1 345 . 1 1 31 31 VAL CG2 C 13 20.474 0.3 . 1 . . . A 31 VAL CG2 . 18833 1 346 . 1 1 31 31 VAL N N 15 118.337 0.3 . 1 . . . A 31 VAL N . 18833 1 347 . 1 1 32 32 ARG H H 1 8.511 0.020 . 1 . . . A 32 ARG H . 18833 1 348 . 1 1 32 32 ARG HA H 1 4.011 0.020 . 1 . . . A 32 ARG HA . 18833 1 349 . 1 1 32 32 ARG HB2 H 1 1.573 0.020 . 2 . . . A 32 ARG HB2 . 18833 1 350 . 1 1 32 32 ARG HB3 H 1 1.655 0.020 . 2 . . . A 32 ARG HB3 . 18833 1 351 . 1 1 32 32 ARG HG2 H 1 1.133 0.020 . 2 . . . A 32 ARG HG2 . 18833 1 352 . 1 1 32 32 ARG HG3 H 1 1.367 0.020 . 2 . . . A 32 ARG HG3 . 18833 1 353 . 1 1 32 32 ARG HD2 H 1 3.031 0.020 . 1 . . . A 32 ARG HD2 . 18833 1 354 . 1 1 32 32 ARG HD3 H 1 3.031 0.020 . 1 . . . A 32 ARG HD3 . 18833 1 355 . 1 1 32 32 ARG CA C 13 57.972 0.3 . 1 . . . A 32 ARG CA . 18833 1 356 . 1 1 32 32 ARG CB C 13 29.575 0.3 . 1 . . . A 32 ARG CB . 18833 1 357 . 1 1 32 32 ARG CG C 13 26.711 0.3 . 1 . . . A 32 ARG CG . 18833 1 358 . 1 1 32 32 ARG CD C 13 43.141 0.3 . 1 . . . A 32 ARG CD . 18833 1 359 . 1 1 32 32 ARG N N 15 124.670 0.3 . 1 . . . A 32 ARG N . 18833 1 360 . 1 1 33 33 HIS HA H 1 4.573 0.020 . 1 . . . A 33 HIS HA . 18833 1 361 . 1 1 33 33 HIS HB2 H 1 3.358 0.020 . 2 . . . A 33 HIS HB2 . 18833 1 362 . 1 1 33 33 HIS HB3 H 1 3.249 0.020 . 2 . . . A 33 HIS HB3 . 18833 1 363 . 1 1 33 33 HIS HD2 H 1 7.022 0.020 . 1 . . . A 33 HIS HD2 . 18833 1 364 . 1 1 33 33 HIS C C 13 175.064 0.3 . 1 . . . A 33 HIS C . 18833 1 365 . 1 1 33 33 HIS CA C 13 56.831 0.3 . 1 . . . A 33 HIS CA . 18833 1 366 . 1 1 33 33 HIS CB C 13 29.118 0.3 . 1 . . . A 33 HIS CB . 18833 1 367 . 1 1 33 33 HIS CD2 C 13 119.978 0.3 . 1 . . . A 33 HIS CD2 . 18833 1 368 . 1 1 34 34 GLY H H 1 8.471 0.020 . 1 . . . A 34 GLY H . 18833 1 369 . 1 1 34 34 GLY HA2 H 1 3.786 0.020 . 2 . . . A 34 GLY HA2 . 18833 1 370 . 1 1 34 34 GLY HA3 H 1 3.909 0.020 . 2 . . . A 34 GLY HA3 . 18833 1 371 . 1 1 34 34 GLY C C 13 174.582 0.3 . 1 . . . A 34 GLY C . 18833 1 372 . 1 1 34 34 GLY CA C 13 46.581 0.3 . 1 . . . A 34 GLY CA . 18833 1 373 . 1 1 34 34 GLY N N 15 109.531 0.3 . 1 . . . A 34 GLY N . 18833 1 374 . 1 1 35 35 GLY H H 1 7.833 0.020 . 1 . . . A 35 GLY H . 18833 1 375 . 1 1 35 35 GLY HA2 H 1 3.399 0.020 . 2 . . . A 35 GLY HA2 . 18833 1 376 . 1 1 35 35 GLY HA3 H 1 3.933 0.020 . 2 . . . A 35 GLY HA3 . 18833 1 377 . 1 1 35 35 GLY C C 13 170.505 0.3 . 1 . . . A 35 GLY C . 18833 1 378 . 1 1 35 35 GLY CA C 13 44.577 0.3 . 1 . . . A 35 GLY CA . 18833 1 379 . 1 1 35 35 GLY N N 15 105.151 0.3 . 1 . . . A 35 GLY N . 18833 1 380 . 1 1 36 36 ILE H H 1 8.350 0.020 . 1 . . . A 36 ILE H . 18833 1 381 . 1 1 36 36 ILE HA H 1 4.712 0.020 . 1 . . . A 36 ILE HA . 18833 1 382 . 1 1 36 36 ILE HB H 1 2.126 0.020 . 1 . . . A 36 ILE HB . 18833 1 383 . 1 1 36 36 ILE HG12 H 1 1.751 0.020 . 2 . . . A 36 ILE HG12 . 18833 1 384 . 1 1 36 36 ILE HG13 H 1 1.108 0.020 . 2 . . . A 36 ILE HG13 . 18833 1 385 . 1 1 36 36 ILE HG21 H 1 0.596 0.020 . 1 . . . A 36 ILE HG21 . 18833 1 386 . 1 1 36 36 ILE HG22 H 1 0.596 0.020 . 1 . . . A 36 ILE HG22 . 18833 1 387 . 1 1 36 36 ILE HG23 H 1 0.596 0.020 . 1 . . . A 36 ILE HG23 . 18833 1 388 . 1 1 36 36 ILE HD11 H 1 0.521 0.020 . 1 . . . A 36 ILE HD11 . 18833 1 389 . 1 1 36 36 ILE HD12 H 1 0.521 0.020 . 1 . . . A 36 ILE HD12 . 18833 1 390 . 1 1 36 36 ILE HD13 H 1 0.521 0.020 . 1 . . . A 36 ILE HD13 . 18833 1 391 . 1 1 36 36 ILE C C 13 174.641 0.3 . 1 . . . A 36 ILE C . 18833 1 392 . 1 1 36 36 ILE CA C 13 57.084 0.3 . 1 . . . A 36 ILE CA . 18833 1 393 . 1 1 36 36 ILE CB C 13 35.732 0.3 . 1 . . . A 36 ILE CB . 18833 1 394 . 1 1 36 36 ILE CG1 C 13 25.898 0.3 . 1 . . . A 36 ILE CG1 . 18833 1 395 . 1 1 36 36 ILE CG2 C 13 16.987 0.3 . 1 . . . A 36 ILE CG2 . 18833 1 396 . 1 1 36 36 ILE CD1 C 13 9.020 0.3 . 1 . . . A 36 ILE CD1 . 18833 1 397 . 1 1 36 36 ILE N N 15 119.676 0.3 . 1 . . . A 36 ILE N . 18833 1 398 . 1 1 37 37 TYR H H 1 8.892 0.020 . 1 . . . A 37 TYR H . 18833 1 399 . 1 1 37 37 TYR HA H 1 5.307 0.020 . 1 . . . A 37 TYR HA . 18833 1 400 . 1 1 37 37 TYR HB2 H 1 2.442 0.020 . 2 . . . A 37 TYR HB2 . 18833 1 401 . 1 1 37 37 TYR HB3 H 1 2.625 0.020 . 2 . . . A 37 TYR HB3 . 18833 1 402 . 1 1 37 37 TYR HD1 H 1 6.936 0.020 . 1 . . . A 37 TYR HD1 . 18833 1 403 . 1 1 37 37 TYR HD2 H 1 6.936 0.020 . 1 . . . A 37 TYR HD2 . 18833 1 404 . 1 1 37 37 TYR HE1 H 1 6.811 0.020 . 1 . . . A 37 TYR HE1 . 18833 1 405 . 1 1 37 37 TYR HE2 H 1 6.811 0.020 . 1 . . . A 37 TYR HE2 . 18833 1 406 . 1 1 37 37 TYR C C 13 176.165 0.3 . 1 . . . A 37 TYR C . 18833 1 407 . 1 1 37 37 TYR CA C 13 55.847 0.3 . 1 . . . A 37 TYR CA . 18833 1 408 . 1 1 37 37 TYR CB C 13 42.329 0.3 . 1 . . . A 37 TYR CB . 18833 1 409 . 1 1 37 37 TYR CD1 C 13 133.608 0.3 . 1 . . . A 37 TYR CD1 . 18833 1 410 . 1 1 37 37 TYR CD2 C 13 133.608 0.3 . 1 . . . A 37 TYR CD2 . 18833 1 411 . 1 1 37 37 TYR CE1 C 13 117.277 0.3 . 1 . . . A 37 TYR CE1 . 18833 1 412 . 1 1 37 37 TYR CE2 C 13 117.277 0.3 . 1 . . . A 37 TYR CE2 . 18833 1 413 . 1 1 37 37 TYR N N 15 123.307 0.3 . 1 . . . A 37 TYR N . 18833 1 414 . 1 1 38 38 VAL H H 1 9.365 0.020 . 1 . . . A 38 VAL H . 18833 1 415 . 1 1 38 38 VAL HA H 1 3.736 0.020 . 1 . . . A 38 VAL HA . 18833 1 416 . 1 1 38 38 VAL HB H 1 2.286 0.020 . 1 . . . A 38 VAL HB . 18833 1 417 . 1 1 38 38 VAL HG11 H 1 0.659 0.020 . 2 . . . A 38 VAL HG11 . 18833 1 418 . 1 1 38 38 VAL HG12 H 1 0.659 0.020 . 2 . . . A 38 VAL HG12 . 18833 1 419 . 1 1 38 38 VAL HG13 H 1 0.659 0.020 . 2 . . . A 38 VAL HG13 . 18833 1 420 . 1 1 38 38 VAL HG21 H 1 0.703 0.020 . 2 . . . A 38 VAL HG21 . 18833 1 421 . 1 1 38 38 VAL HG22 H 1 0.703 0.020 . 2 . . . A 38 VAL HG22 . 18833 1 422 . 1 1 38 38 VAL HG23 H 1 0.703 0.020 . 2 . . . A 38 VAL HG23 . 18833 1 423 . 1 1 38 38 VAL C C 13 175.983 0.3 . 1 . . . A 38 VAL C . 18833 1 424 . 1 1 38 38 VAL CA C 13 64.670 0.3 . 1 . . . A 38 VAL CA . 18833 1 425 . 1 1 38 38 VAL CB C 13 31.528 0.3 . 1 . . . A 38 VAL CB . 18833 1 426 . 1 1 38 38 VAL CG1 C 13 21.955 0.3 . 1 . . . A 38 VAL CG1 . 18833 1 427 . 1 1 38 38 VAL CG2 C 13 21.432 0.3 . 1 . . . A 38 VAL CG2 . 18833 1 428 . 1 1 38 38 VAL N N 15 120.580 0.3 . 1 . . . A 38 VAL N . 18833 1 429 . 1 1 39 39 LYS H H 1 9.560 0.020 . 1 . . . A 39 LYS H . 18833 1 430 . 1 1 39 39 LYS HA H 1 4.385 0.020 . 1 . . . A 39 LYS HA . 18833 1 431 . 1 1 39 39 LYS HB2 H 1 1.358 0.020 . 2 . . . A 39 LYS HB2 . 18833 1 432 . 1 1 39 39 LYS HB3 H 1 1.671 0.020 . 2 . . . A 39 LYS HB3 . 18833 1 433 . 1 1 39 39 LYS HG2 H 1 1.351 0.020 . 2 . . . A 39 LYS HG2 . 18833 1 434 . 1 1 39 39 LYS HG3 H 1 1.181 0.020 . 2 . . . A 39 LYS HG3 . 18833 1 435 . 1 1 39 39 LYS HD2 H 1 1.672 0.020 . 2 . . . A 39 LYS HD2 . 18833 1 436 . 1 1 39 39 LYS HD3 H 1 1.539 0.020 . 2 . . . A 39 LYS HD3 . 18833 1 437 . 1 1 39 39 LYS HE2 H 1 2.943 0.020 . 1 . . . A 39 LYS HE2 . 18833 1 438 . 1 1 39 39 LYS HE3 H 1 2.943 0.020 . 1 . . . A 39 LYS HE3 . 18833 1 439 . 1 1 39 39 LYS C C 13 174.520 0.3 . 1 . . . A 39 LYS C . 18833 1 440 . 1 1 39 39 LYS CA C 13 56.509 0.3 . 1 . . . A 39 LYS CA . 18833 1 441 . 1 1 39 39 LYS CB C 13 34.634 0.3 . 1 . . . A 39 LYS CB . 18833 1 442 . 1 1 39 39 LYS CG C 13 24.522 0.3 . 1 . . . A 39 LYS CG . 18833 1 443 . 1 1 39 39 LYS CD C 13 29.632 0.3 . 1 . . . A 39 LYS CD . 18833 1 444 . 1 1 39 39 LYS CE C 13 42.245 0.3 . 1 . . . A 39 LYS CE . 18833 1 445 . 1 1 39 39 LYS N N 15 133.297 0.3 . 1 . . . A 39 LYS N . 18833 1 446 . 1 1 40 40 ALA H H 1 7.498 0.020 . 1 . . . A 40 ALA H . 18833 1 447 . 1 1 40 40 ALA HA H 1 4.505 0.020 . 1 . . . A 40 ALA HA . 18833 1 448 . 1 1 40 40 ALA HB1 H 1 1.199 0.020 . 1 . . . A 40 ALA HB1 . 18833 1 449 . 1 1 40 40 ALA HB2 H 1 1.199 0.020 . 1 . . . A 40 ALA HB2 . 18833 1 450 . 1 1 40 40 ALA HB3 H 1 1.199 0.020 . 1 . . . A 40 ALA HB3 . 18833 1 451 . 1 1 40 40 ALA C C 13 174.639 0.3 . 1 . . . A 40 ALA C . 18833 1 452 . 1 1 40 40 ALA CA C 13 51.795 0.3 . 1 . . . A 40 ALA CA . 18833 1 453 . 1 1 40 40 ALA CB C 13 22.480 0.3 . 1 . . . A 40 ALA CB . 18833 1 454 . 1 1 40 40 ALA N N 15 118.155 0.3 . 1 . . . A 40 ALA N . 18833 1 455 . 1 1 41 41 VAL H H 1 8.634 0.020 . 1 . . . A 41 VAL H . 18833 1 456 . 1 1 41 41 VAL HA H 1 4.409 0.020 . 1 . . . A 41 VAL HA . 18833 1 457 . 1 1 41 41 VAL HB H 1 1.976 0.020 . 1 . . . A 41 VAL HB . 18833 1 458 . 1 1 41 41 VAL HG11 H 1 0.751 0.020 . 2 . . . A 41 VAL HG11 . 18833 1 459 . 1 1 41 41 VAL HG12 H 1 0.751 0.020 . 2 . . . A 41 VAL HG12 . 18833 1 460 . 1 1 41 41 VAL HG13 H 1 0.751 0.020 . 2 . . . A 41 VAL HG13 . 18833 1 461 . 1 1 41 41 VAL HG21 H 1 0.696 0.020 . 2 . . . A 41 VAL HG21 . 18833 1 462 . 1 1 41 41 VAL HG22 H 1 0.696 0.020 . 2 . . . A 41 VAL HG22 . 18833 1 463 . 1 1 41 41 VAL HG23 H 1 0.696 0.020 . 2 . . . A 41 VAL HG23 . 18833 1 464 . 1 1 41 41 VAL C C 13 175.829 0.3 . 1 . . . A 41 VAL C . 18833 1 465 . 1 1 41 41 VAL CA C 13 61.304 0.3 . 1 . . . A 41 VAL CA . 18833 1 466 . 1 1 41 41 VAL CB C 13 32.195 0.3 . 1 . . . A 41 VAL CB . 18833 1 467 . 1 1 41 41 VAL CG1 C 13 21.661 0.3 . 1 . . . A 41 VAL CG1 . 18833 1 468 . 1 1 41 41 VAL CG2 C 13 20.689 0.3 . 1 . . . A 41 VAL CG2 . 18833 1 469 . 1 1 41 41 VAL N N 15 121.634 0.3 . 1 . . . A 41 VAL N . 18833 1 470 . 1 1 42 42 ILE H H 1 7.944 0.020 . 1 . . . A 42 ILE H . 18833 1 471 . 1 1 42 42 ILE HA H 1 4.146 0.020 . 1 . . . A 42 ILE HA . 18833 1 472 . 1 1 42 42 ILE HB H 1 1.711 0.020 . 1 . . . A 42 ILE HB . 18833 1 473 . 1 1 42 42 ILE HG12 H 1 1.361 0.020 . 2 . . . A 42 ILE HG12 . 18833 1 474 . 1 1 42 42 ILE HG13 H 1 1.125 0.020 . 2 . . . A 42 ILE HG13 . 18833 1 475 . 1 1 42 42 ILE HG21 H 1 0.957 0.020 . 1 . . . A 42 ILE HG21 . 18833 1 476 . 1 1 42 42 ILE HG22 H 1 0.957 0.020 . 1 . . . A 42 ILE HG22 . 18833 1 477 . 1 1 42 42 ILE HG23 H 1 0.957 0.020 . 1 . . . A 42 ILE HG23 . 18833 1 478 . 1 1 42 42 ILE HD11 H 1 0.747 0.020 . 1 . . . A 42 ILE HD11 . 18833 1 479 . 1 1 42 42 ILE HD12 H 1 0.747 0.020 . 1 . . . A 42 ILE HD12 . 18833 1 480 . 1 1 42 42 ILE HD13 H 1 0.747 0.020 . 1 . . . A 42 ILE HD13 . 18833 1 481 . 1 1 42 42 ILE CA C 13 58.646 0.3 . 1 . . . A 42 ILE CA . 18833 1 482 . 1 1 42 42 ILE CB C 13 38.005 0.3 . 1 . . . A 42 ILE CB . 18833 1 483 . 1 1 42 42 ILE CG1 C 13 27.167 0.3 . 1 . . . A 42 ILE CG1 . 18833 1 484 . 1 1 42 42 ILE CG2 C 13 16.228 0.3 . 1 . . . A 42 ILE CG2 . 18833 1 485 . 1 1 42 42 ILE CD1 C 13 11.012 0.3 . 1 . . . A 42 ILE CD1 . 18833 1 486 . 1 1 42 42 ILE N N 15 128.094 0.3 . 1 . . . A 42 ILE N . 18833 1 487 . 1 1 43 43 PRO HA H 1 4.451 0.020 . 1 . . . A 43 PRO HA . 18833 1 488 . 1 1 43 43 PRO HB2 H 1 1.870 0.020 . 2 . . . A 43 PRO HB2 . 18833 1 489 . 1 1 43 43 PRO HB3 H 1 2.397 0.020 . 2 . . . A 43 PRO HB3 . 18833 1 490 . 1 1 43 43 PRO HG2 H 1 2.005 0.020 . 2 . . . A 43 PRO HG2 . 18833 1 491 . 1 1 43 43 PRO HG3 H 1 2.144 0.020 . 2 . . . A 43 PRO HG3 . 18833 1 492 . 1 1 43 43 PRO HD2 H 1 3.608 0.020 . 2 . . . A 43 PRO HD2 . 18833 1 493 . 1 1 43 43 PRO HD3 H 1 4.092 0.020 . 2 . . . A 43 PRO HD3 . 18833 1 494 . 1 1 43 43 PRO C C 13 177.234 0.3 . 1 . . . A 43 PRO C . 18833 1 495 . 1 1 43 43 PRO CA C 13 64.197 0.3 . 1 . . . A 43 PRO CA . 18833 1 496 . 1 1 43 43 PRO CB C 13 31.845 0.3 . 1 . . . A 43 PRO CB . 18833 1 497 . 1 1 43 43 PRO CG C 13 27.879 0.3 . 1 . . . A 43 PRO CG . 18833 1 498 . 1 1 43 43 PRO CD C 13 51.845 0.3 . 1 . . . A 43 PRO CD . 18833 1 499 . 1 1 44 44 GLN H H 1 9.345 0.020 . 1 . . . A 44 GLN H . 18833 1 500 . 1 1 44 44 GLN HA H 1 3.849 0.020 . 1 . . . A 44 GLN HA . 18833 1 501 . 1 1 44 44 GLN HB2 H 1 2.308 0.020 . 2 . . . A 44 GLN HB2 . 18833 1 502 . 1 1 44 44 GLN HB3 H 1 2.384 0.020 . 2 . . . A 44 GLN HB3 . 18833 1 503 . 1 1 44 44 GLN HG2 H 1 2.248 0.020 . 2 . . . A 44 GLN HG2 . 18833 1 504 . 1 1 44 44 GLN HG3 H 1 2.336 0.020 . 2 . . . A 44 GLN HG3 . 18833 1 505 . 1 1 44 44 GLN C C 13 175.752 0.3 . 1 . . . A 44 GLN C . 18833 1 506 . 1 1 44 44 GLN CA C 13 58.132 0.3 . 1 . . . A 44 GLN CA . 18833 1 507 . 1 1 44 44 GLN CB C 13 26.474 0.3 . 1 . . . A 44 GLN CB . 18833 1 508 . 1 1 44 44 GLN CG C 13 35.086 0.3 . 1 . . . A 44 GLN CG . 18833 1 509 . 1 1 44 44 GLN N N 15 116.825 0.3 . 1 . . . A 44 GLN N . 18833 1 510 . 1 1 45 45 GLY H H 1 7.887 0.020 . 1 . . . A 45 GLY H . 18833 1 511 . 1 1 45 45 GLY HA2 H 1 4.299 0.020 . 2 . . . A 45 GLY HA2 . 18833 1 512 . 1 1 45 45 GLY HA3 H 1 3.840 0.020 . 2 . . . A 45 GLY HA3 . 18833 1 513 . 1 1 45 45 GLY C C 13 174.374 0.3 . 1 . . . A 45 GLY C . 18833 1 514 . 1 1 45 45 GLY CA C 13 44.724 0.3 . 1 . . . A 45 GLY CA . 18833 1 515 . 1 1 45 45 GLY N N 15 106.186 0.3 . 1 . . . A 45 GLY N . 18833 1 516 . 1 1 46 46 ALA H H 1 8.907 0.020 . 1 . . . A 46 ALA H . 18833 1 517 . 1 1 46 46 ALA HA H 1 4.059 0.020 . 1 . . . A 46 ALA HA . 18833 1 518 . 1 1 46 46 ALA HB1 H 1 1.484 0.020 . 1 . . . A 46 ALA HB1 . 18833 1 519 . 1 1 46 46 ALA HB2 H 1 1.484 0.020 . 1 . . . A 46 ALA HB2 . 18833 1 520 . 1 1 46 46 ALA HB3 H 1 1.484 0.020 . 1 . . . A 46 ALA HB3 . 18833 1 521 . 1 1 46 46 ALA C C 13 180.628 0.3 . 1 . . . A 46 ALA C . 18833 1 522 . 1 1 46 46 ALA CA C 13 55.035 0.3 . 1 . . . A 46 ALA CA . 18833 1 523 . 1 1 46 46 ALA CB C 13 18.622 0.3 . 1 . . . A 46 ALA CB . 18833 1 524 . 1 1 46 46 ALA N N 15 120.843 0.3 . 1 . . . A 46 ALA N . 18833 1 525 . 1 1 47 47 ALA H H 1 7.856 0.020 . 1 . . . A 47 ALA H . 18833 1 526 . 1 1 47 47 ALA HA H 1 4.071 0.020 . 1 . . . A 47 ALA HA . 18833 1 527 . 1 1 47 47 ALA HB1 H 1 1.268 0.020 . 1 . . . A 47 ALA HB1 . 18833 1 528 . 1 1 47 47 ALA HB2 H 1 1.268 0.020 . 1 . . . A 47 ALA HB2 . 18833 1 529 . 1 1 47 47 ALA HB3 H 1 1.268 0.020 . 1 . . . A 47 ALA HB3 . 18833 1 530 . 1 1 47 47 ALA C C 13 180.589 0.3 . 1 . . . A 47 ALA C . 18833 1 531 . 1 1 47 47 ALA CA C 13 54.846 0.3 . 1 . . . A 47 ALA CA . 18833 1 532 . 1 1 47 47 ALA CB C 13 18.769 0.3 . 1 . . . A 47 ALA CB . 18833 1 533 . 1 1 47 47 ALA N N 15 118.721 0.3 . 1 . . . A 47 ALA N . 18833 1 534 . 1 1 48 48 GLU H H 1 9.195 0.020 . 1 . . . A 48 GLU H . 18833 1 535 . 1 1 48 48 GLU HA H 1 3.809 0.020 . 1 . . . A 48 GLU HA . 18833 1 536 . 1 1 48 48 GLU HB2 H 1 2.081 0.020 . 2 . . . A 48 GLU HB2 . 18833 1 537 . 1 1 48 48 GLU HB3 H 1 1.931 0.020 . 2 . . . A 48 GLU HB3 . 18833 1 538 . 1 1 48 48 GLU HG2 H 1 2.147 0.020 . 1 . . . A 48 GLU HG2 . 18833 1 539 . 1 1 48 48 GLU HG3 H 1 2.147 0.020 . 1 . . . A 48 GLU HG3 . 18833 1 540 . 1 1 48 48 GLU C C 13 178.120 0.3 . 1 . . . A 48 GLU C . 18833 1 541 . 1 1 48 48 GLU CA C 13 59.857 0.3 . 1 . . . A 48 GLU CA . 18833 1 542 . 1 1 48 48 GLU CB C 13 29.619 0.3 . 1 . . . A 48 GLU CB . 18833 1 543 . 1 1 48 48 GLU CG C 13 37.339 0.3 . 1 . . . A 48 GLU CG . 18833 1 544 . 1 1 48 48 GLU N N 15 124.373 0.3 . 1 . . . A 48 GLU N . 18833 1 545 . 1 1 49 49 SER H H 1 8.020 0.020 . 1 . . . A 49 SER H . 18833 1 546 . 1 1 49 49 SER HA H 1 4.099 0.020 . 1 . . . A 49 SER HA . 18833 1 547 . 1 1 49 49 SER HB2 H 1 3.902 0.020 . 1 . . . A 49 SER HB2 . 18833 1 548 . 1 1 49 49 SER HB3 H 1 3.902 0.020 . 1 . . . A 49 SER HB3 . 18833 1 549 . 1 1 49 49 SER C C 13 175.707 0.3 . 1 . . . A 49 SER C . 18833 1 550 . 1 1 49 49 SER CA C 13 61.168 0.3 . 1 . . . A 49 SER CA . 18833 1 551 . 1 1 49 49 SER CB C 13 62.775 0.3 . 1 . . . A 49 SER CB . 18833 1 552 . 1 1 49 49 SER N N 15 113.220 0.3 . 1 . . . A 49 SER N . 18833 1 553 . 1 1 50 50 ASP H H 1 7.579 0.020 . 1 . . . A 50 ASP H . 18833 1 554 . 1 1 50 50 ASP HA H 1 4.380 0.020 . 1 . . . A 50 ASP HA . 18833 1 555 . 1 1 50 50 ASP HB2 H 1 2.589 0.020 . 2 . . . A 50 ASP HB2 . 18833 1 556 . 1 1 50 50 ASP HB3 H 1 2.671 0.020 . 2 . . . A 50 ASP HB3 . 18833 1 557 . 1 1 50 50 ASP C C 13 177.650 0.3 . 1 . . . A 50 ASP C . 18833 1 558 . 1 1 50 50 ASP CA C 13 57.197 0.3 . 1 . . . A 50 ASP CA . 18833 1 559 . 1 1 50 50 ASP CB C 13 44.235 0.3 . 1 . . . A 50 ASP CB . 18833 1 560 . 1 1 50 50 ASP N N 15 120.022 0.3 . 1 . . . A 50 ASP N . 18833 1 561 . 1 1 51 51 GLY H H 1 7.364 0.020 . 1 . . . A 51 GLY H . 18833 1 562 . 1 1 51 51 GLY HA2 H 1 3.887 0.020 . 2 . . . A 51 GLY HA2 . 18833 1 563 . 1 1 51 51 GLY HA3 H 1 4.086 0.020 . 2 . . . A 51 GLY HA3 . 18833 1 564 . 1 1 51 51 GLY C C 13 175.026 0.3 . 1 . . . A 51 GLY C . 18833 1 565 . 1 1 51 51 GLY CA C 13 46.346 0.3 . 1 . . . A 51 GLY CA . 18833 1 566 . 1 1 51 51 GLY N N 15 102.979 0.3 . 1 . . . A 51 GLY N . 18833 1 567 . 1 1 52 52 ARG H H 1 7.958 0.020 . 1 . . . A 52 ARG H . 18833 1 568 . 1 1 52 52 ARG HA H 1 4.308 0.020 . 1 . . . A 52 ARG HA . 18833 1 569 . 1 1 52 52 ARG HB2 H 1 1.697 0.020 . 2 . . . A 52 ARG HB2 . 18833 1 570 . 1 1 52 52 ARG HB3 H 1 1.800 0.020 . 2 . . . A 52 ARG HB3 . 18833 1 571 . 1 1 52 52 ARG HG2 H 1 1.740 0.020 . 2 . . . A 52 ARG HG2 . 18833 1 572 . 1 1 52 52 ARG HG3 H 1 1.647 0.020 . 2 . . . A 52 ARG HG3 . 18833 1 573 . 1 1 52 52 ARG HD2 H 1 3.399 0.020 . 2 . . . A 52 ARG HD2 . 18833 1 574 . 1 1 52 52 ARG HD3 H 1 3.127 0.020 . 2 . . . A 52 ARG HD3 . 18833 1 575 . 1 1 52 52 ARG C C 13 175.898 0.3 . 1 . . . A 52 ARG C . 18833 1 576 . 1 1 52 52 ARG CA C 13 57.904 0.3 . 1 . . . A 52 ARG CA . 18833 1 577 . 1 1 52 52 ARG CB C 13 32.999 0.3 . 1 . . . A 52 ARG CB . 18833 1 578 . 1 1 52 52 ARG CG C 13 27.480 0.3 . 1 . . . A 52 ARG CG . 18833 1 579 . 1 1 52 52 ARG CD C 13 43.996 0.3 . 1 . . . A 52 ARG CD . 18833 1 580 . 1 1 52 52 ARG N N 15 117.501 0.3 . 1 . . . A 52 ARG N . 18833 1 581 . 1 1 53 53 ILE H H 1 8.223 0.020 . 1 . . . A 53 ILE H . 18833 1 582 . 1 1 53 53 ILE HA H 1 4.232 0.020 . 1 . . . A 53 ILE HA . 18833 1 583 . 1 1 53 53 ILE HB H 1 1.391 0.020 . 1 . . . A 53 ILE HB . 18833 1 584 . 1 1 53 53 ILE HG12 H 1 1.732 0.020 . 2 . . . A 53 ILE HG12 . 18833 1 585 . 1 1 53 53 ILE HG13 H 1 0.886 0.020 . 2 . . . A 53 ILE HG13 . 18833 1 586 . 1 1 53 53 ILE HG21 H 1 0.752 0.020 . 1 . . . A 53 ILE HG21 . 18833 1 587 . 1 1 53 53 ILE HG22 H 1 0.752 0.020 . 1 . . . A 53 ILE HG22 . 18833 1 588 . 1 1 53 53 ILE HG23 H 1 0.752 0.020 . 1 . . . A 53 ILE HG23 . 18833 1 589 . 1 1 53 53 ILE HD11 H 1 0.748 0.020 . 1 . . . A 53 ILE HD11 . 18833 1 590 . 1 1 53 53 ILE HD12 H 1 0.748 0.020 . 1 . . . A 53 ILE HD12 . 18833 1 591 . 1 1 53 53 ILE HD13 H 1 0.748 0.020 . 1 . . . A 53 ILE HD13 . 18833 1 592 . 1 1 53 53 ILE C C 13 173.773 0.3 . 1 . . . A 53 ILE C . 18833 1 593 . 1 1 53 53 ILE CA C 13 61.429 0.3 . 1 . . . A 53 ILE CA . 18833 1 594 . 1 1 53 53 ILE CB C 13 39.699 0.3 . 1 . . . A 53 ILE CB . 18833 1 595 . 1 1 53 53 ILE CG1 C 13 28.244 0.3 . 1 . . . A 53 ILE CG1 . 18833 1 596 . 1 1 53 53 ILE CG2 C 13 17.983 0.3 . 1 . . . A 53 ILE CG2 . 18833 1 597 . 1 1 53 53 ILE CD1 C 13 15.030 0.3 . 1 . . . A 53 ILE CD1 . 18833 1 598 . 1 1 53 53 ILE N N 15 120.028 0.3 . 1 . . . A 53 ILE N . 18833 1 599 . 1 1 54 54 HIS H H 1 9.073 0.020 . 1 . . . A 54 HIS H . 18833 1 600 . 1 1 54 54 HIS HA H 1 4.801 0.020 . 1 . . . A 54 HIS HA . 18833 1 601 . 1 1 54 54 HIS HB2 H 1 2.900 0.020 . 2 . . . A 54 HIS HB2 . 18833 1 602 . 1 1 54 54 HIS HB3 H 1 3.273 0.020 . 2 . . . A 54 HIS HB3 . 18833 1 603 . 1 1 54 54 HIS HD2 H 1 7.185 0.020 . 1 . . . A 54 HIS HD2 . 18833 1 604 . 1 1 54 54 HIS HE1 H 1 8.065 0.020 . 1 . . . A 54 HIS HE1 . 18833 1 605 . 1 1 54 54 HIS C C 13 173.826 0.3 . 1 . . . A 54 HIS C . 18833 1 606 . 1 1 54 54 HIS CA C 13 54.885 0.3 . 1 . . . A 54 HIS CA . 18833 1 607 . 1 1 54 54 HIS CB C 13 33.499 0.3 . 1 . . . A 54 HIS CB . 18833 1 608 . 1 1 54 54 HIS CD2 C 13 119.308 0.3 . 1 . . . A 54 HIS CD2 . 18833 1 609 . 1 1 54 54 HIS CE1 C 13 137.614 0.3 . 1 . . . A 54 HIS CE1 . 18833 1 610 . 1 1 54 54 HIS N N 15 123.681 0.3 . 1 . . . A 54 HIS N . 18833 1 611 . 1 1 55 55 LYS H H 1 8.715 0.020 . 1 . . . A 55 LYS H . 18833 1 612 . 1 1 55 55 LYS HA H 1 3.610 0.020 . 1 . . . A 55 LYS HA . 18833 1 613 . 1 1 55 55 LYS HB2 H 1 1.690 0.020 . 1 . . . A 55 LYS HB2 . 18833 1 614 . 1 1 55 55 LYS HB3 H 1 1.690 0.020 . 1 . . . A 55 LYS HB3 . 18833 1 615 . 1 1 55 55 LYS HG2 H 1 1.434 0.020 . 2 . . . A 55 LYS HG2 . 18833 1 616 . 1 1 55 55 LYS HG3 H 1 1.258 0.020 . 2 . . . A 55 LYS HG3 . 18833 1 617 . 1 1 55 55 LYS HD2 H 1 1.729 0.020 . 1 . . . A 55 LYS HD2 . 18833 1 618 . 1 1 55 55 LYS HD3 H 1 1.729 0.020 . 1 . . . A 55 LYS HD3 . 18833 1 619 . 1 1 55 55 LYS HE2 H 1 3.039 0.020 . 1 . . . A 55 LYS HE2 . 18833 1 620 . 1 1 55 55 LYS HE3 H 1 3.039 0.020 . 1 . . . A 55 LYS HE3 . 18833 1 621 . 1 1 55 55 LYS C C 13 177.014 0.3 . 1 . . . A 55 LYS C . 18833 1 622 . 1 1 55 55 LYS CA C 13 58.433 0.3 . 1 . . . A 55 LYS CA . 18833 1 623 . 1 1 55 55 LYS CB C 13 32.360 0.3 . 1 . . . A 55 LYS CB . 18833 1 624 . 1 1 55 55 LYS CG C 13 24.658 0.3 . 1 . . . A 55 LYS CG . 18833 1 625 . 1 1 55 55 LYS CD C 13 29.766 0.3 . 1 . . . A 55 LYS CD . 18833 1 626 . 1 1 55 55 LYS CE C 13 42.023 0.3 . 1 . . . A 55 LYS CE . 18833 1 627 . 1 1 55 55 LYS N N 15 120.814 0.3 . 1 . . . A 55 LYS N . 18833 1 628 . 1 1 56 56 GLY H H 1 9.128 0.020 . 1 . . . A 56 GLY H . 18833 1 629 . 1 1 56 56 GLY HA2 H 1 3.631 0.020 . 2 . . . A 56 GLY HA2 . 18833 1 630 . 1 1 56 56 GLY HA3 H 1 4.638 0.020 . 2 . . . A 56 GLY HA3 . 18833 1 631 . 1 1 56 56 GLY C C 13 174.469 0.3 . 1 . . . A 56 GLY C . 18833 1 632 . 1 1 56 56 GLY CA C 13 44.838 0.3 . 1 . . . A 56 GLY CA . 18833 1 633 . 1 1 56 56 GLY N N 15 114.423 0.3 . 1 . . . A 56 GLY N . 18833 1 634 . 1 1 57 57 ASP H H 1 8.033 0.020 . 1 . . . A 57 ASP H . 18833 1 635 . 1 1 57 57 ASP HA H 1 4.883 0.020 . 1 . . . A 57 ASP HA . 18833 1 636 . 1 1 57 57 ASP HB2 H 1 2.700 0.020 . 2 . . . A 57 ASP HB2 . 18833 1 637 . 1 1 57 57 ASP HB3 H 1 2.592 0.020 . 2 . . . A 57 ASP HB3 . 18833 1 638 . 1 1 57 57 ASP C C 13 174.808 0.3 . 1 . . . A 57 ASP C . 18833 1 639 . 1 1 57 57 ASP CA C 13 55.827 0.3 . 1 . . . A 57 ASP CA . 18833 1 640 . 1 1 57 57 ASP CB C 13 41.055 0.3 . 1 . . . A 57 ASP CB . 18833 1 641 . 1 1 57 57 ASP N N 15 121.735 0.3 . 1 . . . A 57 ASP N . 18833 1 642 . 1 1 58 58 ARG H H 1 9.097 0.020 . 1 . . . A 58 ARG H . 18833 1 643 . 1 1 58 58 ARG HA H 1 4.638 0.020 . 1 . . . A 58 ARG HA . 18833 1 644 . 1 1 58 58 ARG HB2 H 1 1.736 0.020 . 2 . . . A 58 ARG HB2 . 18833 1 645 . 1 1 58 58 ARG HB3 H 1 1.643 0.020 . 2 . . . A 58 ARG HB3 . 18833 1 646 . 1 1 58 58 ARG HG2 H 1 0.932 0.020 . 2 . . . A 58 ARG HG2 . 18833 1 647 . 1 1 58 58 ARG HG3 H 1 0.801 0.020 . 2 . . . A 58 ARG HG3 . 18833 1 648 . 1 1 58 58 ARG HD2 H 1 3.020 0.020 . 2 . . . A 58 ARG HD2 . 18833 1 649 . 1 1 58 58 ARG HD3 H 1 2.836 0.020 . 2 . . . A 58 ARG HD3 . 18833 1 650 . 1 1 58 58 ARG C C 13 175.641 0.3 . 1 . . . A 58 ARG C . 18833 1 651 . 1 1 58 58 ARG CA C 13 54.700 0.3 . 1 . . . A 58 ARG CA . 18833 1 652 . 1 1 58 58 ARG CB C 13 33.631 0.3 . 1 . . . A 58 ARG CB . 18833 1 653 . 1 1 58 58 ARG CG C 13 27.602 0.3 . 1 . . . A 58 ARG CG . 18833 1 654 . 1 1 58 58 ARG CD C 13 44.239 0.3 . 1 . . . A 58 ARG CD . 18833 1 655 . 1 1 58 58 ARG N N 15 123.530 0.3 . 1 . . . A 58 ARG N . 18833 1 656 . 1 1 59 59 VAL H H 1 8.898 0.020 . 1 . . . A 59 VAL H . 18833 1 657 . 1 1 59 59 VAL HA H 1 3.905 0.020 . 1 . . . A 59 VAL HA . 18833 1 658 . 1 1 59 59 VAL HB H 1 1.712 0.020 . 1 . . . A 59 VAL HB . 18833 1 659 . 1 1 59 59 VAL HG11 H 1 0.570 0.020 . 2 . . . A 59 VAL HG11 . 18833 1 660 . 1 1 59 59 VAL HG12 H 1 0.570 0.020 . 2 . . . A 59 VAL HG12 . 18833 1 661 . 1 1 59 59 VAL HG13 H 1 0.570 0.020 . 2 . . . A 59 VAL HG13 . 18833 1 662 . 1 1 59 59 VAL HG21 H 1 0.521 0.020 . 2 . . . A 59 VAL HG21 . 18833 1 663 . 1 1 59 59 VAL HG22 H 1 0.521 0.020 . 2 . . . A 59 VAL HG22 . 18833 1 664 . 1 1 59 59 VAL HG23 H 1 0.521 0.020 . 2 . . . A 59 VAL HG23 . 18833 1 665 . 1 1 59 59 VAL C C 13 174.515 0.3 . 1 . . . A 59 VAL C . 18833 1 666 . 1 1 59 59 VAL CA C 13 62.152 0.3 . 1 . . . A 59 VAL CA . 18833 1 667 . 1 1 59 59 VAL CB C 13 31.074 0.3 . 1 . . . A 59 VAL CB . 18833 1 668 . 1 1 59 59 VAL CG1 C 13 22.584 0.3 . 1 . . . A 59 VAL CG1 . 18833 1 669 . 1 1 59 59 VAL CG2 C 13 20.290 0.3 . 1 . . . A 59 VAL CG2 . 18833 1 670 . 1 1 59 59 VAL N N 15 126.202 0.3 . 1 . . . A 59 VAL N . 18833 1 671 . 1 1 60 60 LEU H H 1 9.193 0.020 . 1 . . . A 60 LEU H . 18833 1 672 . 1 1 60 60 LEU HA H 1 4.320 0.020 . 1 . . . A 60 LEU HA . 18833 1 673 . 1 1 60 60 LEU HB2 H 1 1.418 0.020 . 2 . . . A 60 LEU HB2 . 18833 1 674 . 1 1 60 60 LEU HB3 H 1 1.342 0.020 . 2 . . . A 60 LEU HB3 . 18833 1 675 . 1 1 60 60 LEU HG H 1 1.449 0.020 . 1 . . . A 60 LEU HG . 18833 1 676 . 1 1 60 60 LEU HD11 H 1 0.708 0.020 . 2 . . . A 60 LEU HD11 . 18833 1 677 . 1 1 60 60 LEU HD12 H 1 0.708 0.020 . 2 . . . A 60 LEU HD12 . 18833 1 678 . 1 1 60 60 LEU HD13 H 1 0.708 0.020 . 2 . . . A 60 LEU HD13 . 18833 1 679 . 1 1 60 60 LEU HD21 H 1 0.651 0.020 . 2 . . . A 60 LEU HD21 . 18833 1 680 . 1 1 60 60 LEU HD22 H 1 0.651 0.020 . 2 . . . A 60 LEU HD22 . 18833 1 681 . 1 1 60 60 LEU HD23 H 1 0.651 0.020 . 2 . . . A 60 LEU HD23 . 18833 1 682 . 1 1 60 60 LEU C C 13 178.352 0.3 . 1 . . . A 60 LEU C . 18833 1 683 . 1 1 60 60 LEU CA C 13 56.161 0.3 . 1 . . . A 60 LEU CA . 18833 1 684 . 1 1 60 60 LEU CB C 13 42.625 0.3 . 1 . . . A 60 LEU CB . 18833 1 685 . 1 1 60 60 LEU CG C 13 27.148 0.3 . 1 . . . A 60 LEU CG . 18833 1 686 . 1 1 60 60 LEU CD1 C 13 25.835 0.3 . 1 . . . A 60 LEU CD1 . 18833 1 687 . 1 1 60 60 LEU CD2 C 13 22.200 0.3 . 1 . . . A 60 LEU CD2 . 18833 1 688 . 1 1 60 60 LEU N N 15 127.209 0.3 . 1 . . . A 60 LEU N . 18833 1 689 . 1 1 61 61 ALA H H 1 7.759 0.020 . 1 . . . A 61 ALA H . 18833 1 690 . 1 1 61 61 ALA HA H 1 4.939 0.020 . 1 . . . A 61 ALA HA . 18833 1 691 . 1 1 61 61 ALA HB1 H 1 1.085 0.020 . 1 . . . A 61 ALA HB1 . 18833 1 692 . 1 1 61 61 ALA HB2 H 1 1.085 0.020 . 1 . . . A 61 ALA HB2 . 18833 1 693 . 1 1 61 61 ALA HB3 H 1 1.085 0.020 . 1 . . . A 61 ALA HB3 . 18833 1 694 . 1 1 61 61 ALA C C 13 175.332 0.3 . 1 . . . A 61 ALA C . 18833 1 695 . 1 1 61 61 ALA CA C 13 52.292 0.3 . 1 . . . A 61 ALA CA . 18833 1 696 . 1 1 61 61 ALA CB C 13 22.086 0.3 . 1 . . . A 61 ALA CB . 18833 1 697 . 1 1 61 61 ALA N N 15 118.965 0.3 . 1 . . . A 61 ALA N . 18833 1 698 . 1 1 62 62 VAL H H 1 8.218 0.020 . 1 . . . A 62 VAL H . 18833 1 699 . 1 1 62 62 VAL HA H 1 4.484 0.020 . 1 . . . A 62 VAL HA . 18833 1 700 . 1 1 62 62 VAL HB H 1 1.734 0.020 . 1 . . . A 62 VAL HB . 18833 1 701 . 1 1 62 62 VAL HG11 H 1 0.677 0.020 . 2 . . . A 62 VAL HG11 . 18833 1 702 . 1 1 62 62 VAL HG12 H 1 0.677 0.020 . 2 . . . A 62 VAL HG12 . 18833 1 703 . 1 1 62 62 VAL HG13 H 1 0.677 0.020 . 2 . . . A 62 VAL HG13 . 18833 1 704 . 1 1 62 62 VAL HG21 H 1 0.626 0.020 . 2 . . . A 62 VAL HG21 . 18833 1 705 . 1 1 62 62 VAL HG22 H 1 0.626 0.020 . 2 . . . A 62 VAL HG22 . 18833 1 706 . 1 1 62 62 VAL HG23 H 1 0.626 0.020 . 2 . . . A 62 VAL HG23 . 18833 1 707 . 1 1 62 62 VAL C C 13 175.538 0.3 . 1 . . . A 62 VAL C . 18833 1 708 . 1 1 62 62 VAL CA C 13 60.537 0.3 . 1 . . . A 62 VAL CA . 18833 1 709 . 1 1 62 62 VAL CB C 13 33.961 0.3 . 1 . . . A 62 VAL CB . 18833 1 710 . 1 1 62 62 VAL CG1 C 13 20.759 0.3 . 1 . . . A 62 VAL CG1 . 18833 1 711 . 1 1 62 62 VAL CG2 C 13 20.761 0.3 . 1 . . . A 62 VAL CG2 . 18833 1 712 . 1 1 62 62 VAL N N 15 119.695 0.3 . 1 . . . A 62 VAL N . 18833 1 713 . 1 1 63 63 ASN H H 1 10.387 0.020 . 1 . . . A 63 ASN H . 18833 1 714 . 1 1 63 63 ASN HA H 1 4.571 0.020 . 1 . . . A 63 ASN HA . 18833 1 715 . 1 1 63 63 ASN HB2 H 1 2.982 0.020 . 2 . . . A 63 ASN HB2 . 18833 1 716 . 1 1 63 63 ASN HB3 H 1 3.192 0.020 . 2 . . . A 63 ASN HB3 . 18833 1 717 . 1 1 63 63 ASN C C 13 175.155 0.3 . 1 . . . A 63 ASN C . 18833 1 718 . 1 1 63 63 ASN CA C 13 54.459 0.3 . 1 . . . A 63 ASN CA . 18833 1 719 . 1 1 63 63 ASN CB C 13 36.919 0.3 . 1 . . . A 63 ASN CB . 18833 1 720 . 1 1 63 63 ASN N N 15 128.940 0.3 . 1 . . . A 63 ASN N . 18833 1 721 . 1 1 64 64 GLY H H 1 9.094 0.020 . 1 . . . A 64 GLY H . 18833 1 722 . 1 1 64 64 GLY HA2 H 1 3.513 0.020 . 2 . . . A 64 GLY HA2 . 18833 1 723 . 1 1 64 64 GLY HA3 H 1 4.045 0.020 . 2 . . . A 64 GLY HA3 . 18833 1 724 . 1 1 64 64 GLY C C 13 173.902 0.3 . 1 . . . A 64 GLY C . 18833 1 725 . 1 1 64 64 GLY CA C 13 45.197 0.3 . 1 . . . A 64 GLY CA . 18833 1 726 . 1 1 64 64 GLY N N 15 103.432 0.3 . 1 . . . A 64 GLY N . 18833 1 727 . 1 1 65 65 VAL H H 1 7.948 0.020 . 1 . . . A 65 VAL H . 18833 1 728 . 1 1 65 65 VAL HA H 1 3.976 0.020 . 1 . . . A 65 VAL HA . 18833 1 729 . 1 1 65 65 VAL HB H 1 2.167 0.020 . 1 . . . A 65 VAL HB . 18833 1 730 . 1 1 65 65 VAL HG11 H 1 0.892 0.020 . 2 . . . A 65 VAL HG11 . 18833 1 731 . 1 1 65 65 VAL HG12 H 1 0.892 0.020 . 2 . . . A 65 VAL HG12 . 18833 1 732 . 1 1 65 65 VAL HG13 H 1 0.892 0.020 . 2 . . . A 65 VAL HG13 . 18833 1 733 . 1 1 65 65 VAL HG21 H 1 0.921 0.020 . 2 . . . A 65 VAL HG21 . 18833 1 734 . 1 1 65 65 VAL HG22 H 1 0.921 0.020 . 2 . . . A 65 VAL HG22 . 18833 1 735 . 1 1 65 65 VAL HG23 H 1 0.921 0.020 . 2 . . . A 65 VAL HG23 . 18833 1 736 . 1 1 65 65 VAL C C 13 175.675 0.3 . 1 . . . A 65 VAL C . 18833 1 737 . 1 1 65 65 VAL CA C 13 62.062 0.3 . 1 . . . A 65 VAL CA . 18833 1 738 . 1 1 65 65 VAL CB C 13 31.829 0.3 . 1 . . . A 65 VAL CB . 18833 1 739 . 1 1 65 65 VAL CG1 C 13 20.699 0.3 . 1 . . . A 65 VAL CG1 . 18833 1 740 . 1 1 65 65 VAL CG2 C 13 21.018 0.3 . 1 . . . A 65 VAL CG2 . 18833 1 741 . 1 1 65 65 VAL N N 15 123.418 0.3 . 1 . . . A 65 VAL N . 18833 1 742 . 1 1 66 66 SER H H 1 8.671 0.020 . 1 . . . A 66 SER H . 18833 1 743 . 1 1 66 66 SER HA H 1 4.365 0.020 . 1 . . . A 66 SER HA . 18833 1 744 . 1 1 66 66 SER HB2 H 1 3.829 0.020 . 2 . . . A 66 SER HB2 . 18833 1 745 . 1 1 66 66 SER HB3 H 1 4.056 0.020 . 2 . . . A 66 SER HB3 . 18833 1 746 . 1 1 66 66 SER C C 13 176.402 0.3 . 1 . . . A 66 SER C . 18833 1 747 . 1 1 66 66 SER CA C 13 58.310 0.3 . 1 . . . A 66 SER CA . 18833 1 748 . 1 1 66 66 SER CB C 13 63.651 0.3 . 1 . . . A 66 SER CB . 18833 1 749 . 1 1 66 66 SER N N 15 121.122 0.3 . 1 . . . A 66 SER N . 18833 1 750 . 1 1 67 67 LEU H H 1 8.205 0.020 . 1 . . . A 67 LEU H . 18833 1 751 . 1 1 67 67 LEU HA H 1 4.440 0.020 . 1 . . . A 67 LEU HA . 18833 1 752 . 1 1 67 67 LEU HB2 H 1 1.697 0.020 . 2 . . . A 67 LEU HB2 . 18833 1 753 . 1 1 67 67 LEU HB3 H 1 1.416 0.020 . 2 . . . A 67 LEU HB3 . 18833 1 754 . 1 1 67 67 LEU HG H 1 1.589 0.020 . 1 . . . A 67 LEU HG . 18833 1 755 . 1 1 67 67 LEU HD11 H 1 0.639 0.020 . 2 . . . A 67 LEU HD11 . 18833 1 756 . 1 1 67 67 LEU HD12 H 1 0.639 0.020 . 2 . . . A 67 LEU HD12 . 18833 1 757 . 1 1 67 67 LEU HD13 H 1 0.639 0.020 . 2 . . . A 67 LEU HD13 . 18833 1 758 . 1 1 67 67 LEU HD21 H 1 0.683 0.020 . 2 . . . A 67 LEU HD21 . 18833 1 759 . 1 1 67 67 LEU HD22 H 1 0.683 0.020 . 2 . . . A 67 LEU HD22 . 18833 1 760 . 1 1 67 67 LEU HD23 H 1 0.683 0.020 . 2 . . . A 67 LEU HD23 . 18833 1 761 . 1 1 67 67 LEU C C 13 176.359 0.3 . 1 . . . A 67 LEU C . 18833 1 762 . 1 1 67 67 LEU CA C 13 53.867 0.3 . 1 . . . A 67 LEU CA . 18833 1 763 . 1 1 67 67 LEU CB C 13 40.981 0.3 . 1 . . . A 67 LEU CB . 18833 1 764 . 1 1 67 67 LEU CG C 13 26.883 0.3 . 1 . . . A 67 LEU CG . 18833 1 765 . 1 1 67 67 LEU CD1 C 13 25.708 0.3 . 1 . . . A 67 LEU CD1 . 18833 1 766 . 1 1 67 67 LEU CD2 C 13 22.609 0.3 . 1 . . . A 67 LEU CD2 . 18833 1 767 . 1 1 67 67 LEU N N 15 125.351 0.3 . 1 . . . A 67 LEU N . 18833 1 768 . 1 1 68 68 GLU H H 1 8.300 0.020 . 1 . . . A 68 GLU H . 18833 1 769 . 1 1 68 68 GLU HA H 1 4.046 0.020 . 1 . . . A 68 GLU HA . 18833 1 770 . 1 1 68 68 GLU HB2 H 1 1.915 0.020 . 1 . . . A 68 GLU HB2 . 18833 1 771 . 1 1 68 68 GLU HB3 H 1 1.915 0.020 . 1 . . . A 68 GLU HB3 . 18833 1 772 . 1 1 68 68 GLU HG2 H 1 2.183 0.020 . 1 . . . A 68 GLU HG2 . 18833 1 773 . 1 1 68 68 GLU HG3 H 1 2.183 0.020 . 1 . . . A 68 GLU HG3 . 18833 1 774 . 1 1 68 68 GLU C C 13 177.820 0.3 . 1 . . . A 68 GLU C . 18833 1 775 . 1 1 68 68 GLU CA C 13 58.535 0.3 . 1 . . . A 68 GLU CA . 18833 1 776 . 1 1 68 68 GLU CB C 13 29.080 0.3 . 1 . . . A 68 GLU CB . 18833 1 777 . 1 1 68 68 GLU CG C 13 35.830 0.3 . 1 . . . A 68 GLU CG . 18833 1 778 . 1 1 68 68 GLU N N 15 123.211 0.3 . 1 . . . A 68 GLU N . 18833 1 779 . 1 1 69 69 GLY H H 1 8.945 0.020 . 1 . . . A 69 GLY H . 18833 1 780 . 1 1 69 69 GLY HA2 H 1 3.671 0.020 . 2 . . . A 69 GLY HA2 . 18833 1 781 . 1 1 69 69 GLY HA3 H 1 4.126 0.020 . 2 . . . A 69 GLY HA3 . 18833 1 782 . 1 1 69 69 GLY C C 13 173.652 0.3 . 1 . . . A 69 GLY C . 18833 1 783 . 1 1 69 69 GLY CA C 13 45.347 0.3 . 1 . . . A 69 GLY CA . 18833 1 784 . 1 1 69 69 GLY N N 15 115.507 0.3 . 1 . . . A 69 GLY N . 18833 1 785 . 1 1 70 70 ALA H H 1 7.882 0.020 . 1 . . . A 70 ALA H . 18833 1 786 . 1 1 70 70 ALA HA H 1 4.490 0.020 . 1 . . . A 70 ALA HA . 18833 1 787 . 1 1 70 70 ALA HB1 H 1 1.379 0.020 . 1 . . . A 70 ALA HB1 . 18833 1 788 . 1 1 70 70 ALA HB2 H 1 1.379 0.020 . 1 . . . A 70 ALA HB2 . 18833 1 789 . 1 1 70 70 ALA HB3 H 1 1.379 0.020 . 1 . . . A 70 ALA HB3 . 18833 1 790 . 1 1 70 70 ALA C C 13 179.583 0.3 . 1 . . . A 70 ALA C . 18833 1 791 . 1 1 70 70 ALA CA C 13 52.484 0.3 . 1 . . . A 70 ALA CA . 18833 1 792 . 1 1 70 70 ALA CB C 13 19.588 0.3 . 1 . . . A 70 ALA CB . 18833 1 793 . 1 1 70 70 ALA N N 15 122.308 0.3 . 1 . . . A 70 ALA N . 18833 1 794 . 1 1 71 71 THR H H 1 8.185 0.020 . 1 . . . A 71 THR H . 18833 1 795 . 1 1 71 71 THR HA H 1 4.526 0.020 . 1 . . . A 71 THR HA . 18833 1 796 . 1 1 71 71 THR HB H 1 4.769 0.020 . 1 . . . A 71 THR HB . 18833 1 797 . 1 1 71 71 THR HG21 H 1 1.298 0.020 . 1 . . . A 71 THR HG21 . 18833 1 798 . 1 1 71 71 THR HG22 H 1 1.298 0.020 . 1 . . . A 71 THR HG22 . 18833 1 799 . 1 1 71 71 THR HG23 H 1 1.298 0.020 . 1 . . . A 71 THR HG23 . 18833 1 800 . 1 1 71 71 THR C C 13 174.660 0.3 . 1 . . . A 71 THR C . 18833 1 801 . 1 1 71 71 THR CA C 13 60.732 0.3 . 1 . . . A 71 THR CA . 18833 1 802 . 1 1 71 71 THR CB C 13 71.196 0.3 . 1 . . . A 71 THR CB . 18833 1 803 . 1 1 71 71 THR CG2 C 13 21.941 0.3 . 1 . . . A 71 THR CG2 . 18833 1 804 . 1 1 71 71 THR N N 15 111.173 0.3 . 1 . . . A 71 THR N . 18833 1 805 . 1 1 72 72 HIS H H 1 9.077 0.020 . 1 . . . A 72 HIS H . 18833 1 806 . 1 1 72 72 HIS HA H 1 4.001 0.020 . 1 . . . A 72 HIS HA . 18833 1 807 . 1 1 72 72 HIS HB2 H 1 3.670 0.020 . 2 . . . A 72 HIS HB2 . 18833 1 808 . 1 1 72 72 HIS HB3 H 1 3.145 0.020 . 2 . . . A 72 HIS HB3 . 18833 1 809 . 1 1 72 72 HIS HD2 H 1 6.741 0.020 . 1 . . . A 72 HIS HD2 . 18833 1 810 . 1 1 72 72 HIS HE1 H 1 8.016 0.020 . 1 . . . A 72 HIS HE1 . 18833 1 811 . 1 1 72 72 HIS C C 13 176.702 0.3 . 1 . . . A 72 HIS C . 18833 1 812 . 1 1 72 72 HIS CA C 13 61.452 0.3 . 1 . . . A 72 HIS CA . 18833 1 813 . 1 1 72 72 HIS CB C 13 30.309 0.3 . 1 . . . A 72 HIS CB . 18833 1 814 . 1 1 72 72 HIS CD2 C 13 117.758 0.3 . 1 . . . A 72 HIS CD2 . 18833 1 815 . 1 1 72 72 HIS CE1 C 13 136.353 0.3 . 1 . . . A 72 HIS CE1 . 18833 1 816 . 1 1 72 72 HIS N N 15 121.107 0.3 . 1 . . . A 72 HIS N . 18833 1 817 . 1 1 73 73 LYS H H 1 8.473 0.020 . 1 . . . A 73 LYS H . 18833 1 818 . 1 1 73 73 LYS HA H 1 3.756 0.020 . 1 . . . A 73 LYS HA . 18833 1 819 . 1 1 73 73 LYS HB2 H 1 1.877 0.020 . 2 . . . A 73 LYS HB2 . 18833 1 820 . 1 1 73 73 LYS HB3 H 1 1.811 0.020 . 2 . . . A 73 LYS HB3 . 18833 1 821 . 1 1 73 73 LYS HG2 H 1 1.432 0.020 . 2 . . . A 73 LYS HG2 . 18833 1 822 . 1 1 73 73 LYS HG3 H 1 1.669 0.020 . 2 . . . A 73 LYS HG3 . 18833 1 823 . 1 1 73 73 LYS HD2 H 1 1.648 0.020 . 1 . . . A 73 LYS HD2 . 18833 1 824 . 1 1 73 73 LYS HD3 H 1 1.648 0.020 . 1 . . . A 73 LYS HD3 . 18833 1 825 . 1 1 73 73 LYS HE2 H 1 2.958 0.020 . 1 . . . A 73 LYS HE2 . 18833 1 826 . 1 1 73 73 LYS HE3 H 1 2.958 0.020 . 1 . . . A 73 LYS HE3 . 18833 1 827 . 1 1 73 73 LYS C C 13 178.603 0.3 . 1 . . . A 73 LYS C . 18833 1 828 . 1 1 73 73 LYS CA C 13 60.022 0.3 . 1 . . . A 73 LYS CA . 18833 1 829 . 1 1 73 73 LYS CB C 13 32.460 0.3 . 1 . . . A 73 LYS CB . 18833 1 830 . 1 1 73 73 LYS CG C 13 25.699 0.3 . 1 . . . A 73 LYS CG . 18833 1 831 . 1 1 73 73 LYS CD C 13 29.119 0.3 . 1 . . . A 73 LYS CD . 18833 1 832 . 1 1 73 73 LYS CE C 13 42.087 0.3 . 1 . . . A 73 LYS CE . 18833 1 833 . 1 1 73 73 LYS N N 15 116.672 0.3 . 1 . . . A 73 LYS N . 18833 1 834 . 1 1 74 74 GLN H H 1 7.568 0.020 . 1 . . . A 74 GLN H . 18833 1 835 . 1 1 74 74 GLN HA H 1 3.932 0.020 . 1 . . . A 74 GLN HA . 18833 1 836 . 1 1 74 74 GLN HB2 H 1 2.247 0.020 . 2 . . . A 74 GLN HB2 . 18833 1 837 . 1 1 74 74 GLN HB3 H 1 1.949 0.020 . 2 . . . A 74 GLN HB3 . 18833 1 838 . 1 1 74 74 GLN HG2 H 1 2.354 0.020 . 1 . . . A 74 GLN HG2 . 18833 1 839 . 1 1 74 74 GLN HG3 H 1 2.354 0.020 . 1 . . . A 74 GLN HG3 . 18833 1 840 . 1 1 74 74 GLN C C 13 179.891 0.3 . 1 . . . A 74 GLN C . 18833 1 841 . 1 1 74 74 GLN CA C 13 58.571 0.3 . 1 . . . A 74 GLN CA . 18833 1 842 . 1 1 74 74 GLN CB C 13 28.325 0.3 . 1 . . . A 74 GLN CB . 18833 1 843 . 1 1 74 74 GLN CG C 13 34.140 0.3 . 1 . . . A 74 GLN CG . 18833 1 844 . 1 1 74 74 GLN N N 15 116.558 0.3 . 1 . . . A 74 GLN N . 18833 1 845 . 1 1 75 75 ALA H H 1 8.320 0.020 . 1 . . . A 75 ALA H . 18833 1 846 . 1 1 75 75 ALA HA H 1 3.794 0.020 . 1 . . . A 75 ALA HA . 18833 1 847 . 1 1 75 75 ALA HB1 H 1 1.359 0.020 . 1 . . . A 75 ALA HB1 . 18833 1 848 . 1 1 75 75 ALA HB2 H 1 1.359 0.020 . 1 . . . A 75 ALA HB2 . 18833 1 849 . 1 1 75 75 ALA HB3 H 1 1.359 0.020 . 1 . . . A 75 ALA HB3 . 18833 1 850 . 1 1 75 75 ALA C C 13 178.309 0.3 . 1 . . . A 75 ALA C . 18833 1 851 . 1 1 75 75 ALA CA C 13 55.668 0.3 . 1 . . . A 75 ALA CA . 18833 1 852 . 1 1 75 75 ALA CB C 13 19.368 0.3 . 1 . . . A 75 ALA CB . 18833 1 853 . 1 1 75 75 ALA N N 15 123.337 0.3 . 1 . . . A 75 ALA N . 18833 1 854 . 1 1 76 76 VAL H H 1 8.122 0.020 . 1 . . . A 76 VAL H . 18833 1 855 . 1 1 76 76 VAL HA H 1 3.187 0.020 . 1 . . . A 76 VAL HA . 18833 1 856 . 1 1 76 76 VAL HB H 1 1.690 0.020 . 1 . . . A 76 VAL HB . 18833 1 857 . 1 1 76 76 VAL HG11 H 1 0.073 0.020 . 2 . . . A 76 VAL HG11 . 18833 1 858 . 1 1 76 76 VAL HG12 H 1 0.073 0.020 . 2 . . . A 76 VAL HG12 . 18833 1 859 . 1 1 76 76 VAL HG13 H 1 0.073 0.020 . 2 . . . A 76 VAL HG13 . 18833 1 860 . 1 1 76 76 VAL HG21 H 1 0.413 0.020 . 2 . . . A 76 VAL HG21 . 18833 1 861 . 1 1 76 76 VAL HG22 H 1 0.413 0.020 . 2 . . . A 76 VAL HG22 . 18833 1 862 . 1 1 76 76 VAL HG23 H 1 0.413 0.020 . 2 . . . A 76 VAL HG23 . 18833 1 863 . 1 1 76 76 VAL C C 13 179.705 0.3 . 1 . . . A 76 VAL C . 18833 1 864 . 1 1 76 76 VAL CA C 13 67.152 0.3 . 1 . . . A 76 VAL CA . 18833 1 865 . 1 1 76 76 VAL CB C 13 31.175 0.3 . 1 . . . A 76 VAL CB . 18833 1 866 . 1 1 76 76 VAL CG1 C 13 21.088 0.3 . 1 . . . A 76 VAL CG1 . 18833 1 867 . 1 1 76 76 VAL CG2 C 13 22.329 0.3 . 1 . . . A 76 VAL CG2 . 18833 1 868 . 1 1 76 76 VAL N N 15 118.172 0.3 . 1 . . . A 76 VAL N . 18833 1 869 . 1 1 77 77 CYS H H 1 8.327 0.020 . 1 . . . A 77 CYS H . 18833 1 870 . 1 1 77 77 CYS HA H 1 4.201 0.020 . 1 . . . A 77 CYS HA . 18833 1 871 . 1 1 77 77 CYS HB2 H 1 3.145 0.020 . 2 . . . A 77 CYS HB2 . 18833 1 872 . 1 1 77 77 CYS HB3 H 1 3.002 0.020 . 2 . . . A 77 CYS HB3 . 18833 1 873 . 1 1 77 77 CYS C C 13 177.004 0.3 . 1 . . . A 77 CYS C . 18833 1 874 . 1 1 77 77 CYS CA C 13 61.892 0.3 . 1 . . . A 77 CYS CA . 18833 1 875 . 1 1 77 77 CYS CB C 13 36.543 0.3 . 1 . . . A 77 CYS CB . 18833 1 876 . 1 1 77 77 CYS N N 15 116.979 0.3 . 1 . . . A 77 CYS N . 18833 1 877 . 1 1 78 78 THR H H 1 8.259 0.020 . 1 . . . A 78 THR H . 18833 1 878 . 1 1 78 78 THR HA H 1 3.867 0.020 . 1 . . . A 78 THR HA . 18833 1 879 . 1 1 78 78 THR HB H 1 4.211 0.020 . 1 . . . A 78 THR HB . 18833 1 880 . 1 1 78 78 THR HG21 H 1 1.056 0.020 . 1 . . . A 78 THR HG21 . 18833 1 881 . 1 1 78 78 THR HG22 H 1 1.056 0.020 . 1 . . . A 78 THR HG22 . 18833 1 882 . 1 1 78 78 THR HG23 H 1 1.056 0.020 . 1 . . . A 78 THR HG23 . 18833 1 883 . 1 1 78 78 THR C C 13 176.306 0.3 . 1 . . . A 78 THR C . 18833 1 884 . 1 1 78 78 THR CA C 13 67.197 0.3 . 1 . . . A 78 THR CA . 18833 1 885 . 1 1 78 78 THR CB C 13 68.145 0.3 . 1 . . . A 78 THR CB . 18833 1 886 . 1 1 78 78 THR CG2 C 13 20.933 0.3 . 1 . . . A 78 THR CG2 . 18833 1 887 . 1 1 78 78 THR N N 15 117.521 0.3 . 1 . . . A 78 THR N . 18833 1 888 . 1 1 79 79 LEU H H 1 7.748 0.020 . 1 . . . A 79 LEU H . 18833 1 889 . 1 1 79 79 LEU HA H 1 3.836 0.020 . 1 . . . A 79 LEU HA . 18833 1 890 . 1 1 79 79 LEU HB2 H 1 1.827 0.020 . 2 . . . A 79 LEU HB2 . 18833 1 891 . 1 1 79 79 LEU HB3 H 1 1.460 0.020 . 2 . . . A 79 LEU HB3 . 18833 1 892 . 1 1 79 79 LEU HG H 1 1.575 0.020 . 1 . . . A 79 LEU HG . 18833 1 893 . 1 1 79 79 LEU HD11 H 1 0.685 0.020 . 2 . . . A 79 LEU HD11 . 18833 1 894 . 1 1 79 79 LEU HD12 H 1 0.685 0.020 . 2 . . . A 79 LEU HD12 . 18833 1 895 . 1 1 79 79 LEU HD13 H 1 0.685 0.020 . 2 . . . A 79 LEU HD13 . 18833 1 896 . 1 1 79 79 LEU HD21 H 1 0.659 0.020 . 2 . . . A 79 LEU HD21 . 18833 1 897 . 1 1 79 79 LEU HD22 H 1 0.659 0.020 . 2 . . . A 79 LEU HD22 . 18833 1 898 . 1 1 79 79 LEU HD23 H 1 0.659 0.020 . 2 . . . A 79 LEU HD23 . 18833 1 899 . 1 1 79 79 LEU CA C 13 57.950 0.3 . 1 . . . A 79 LEU CA . 18833 1 900 . 1 1 79 79 LEU CB C 13 41.628 0.3 . 1 . . . A 79 LEU CB . 18833 1 901 . 1 1 79 79 LEU CG C 13 27.632 0.3 . 1 . . . A 79 LEU CG . 18833 1 902 . 1 1 79 79 LEU CD1 C 13 25.820 0.3 . 1 . . . A 79 LEU CD1 . 18833 1 903 . 1 1 79 79 LEU CD2 C 13 24.241 0.3 . 1 . . . A 79 LEU CD2 . 18833 1 904 . 1 1 79 79 LEU N N 15 119.714 0.3 . 1 . . . A 79 LEU N . 18833 1 905 . 1 1 80 80 ARG H H 1 7.944 0.020 . 1 . . . A 80 ARG H . 18833 1 906 . 1 1 80 80 ARG HA H 1 4.115 0.020 . 1 . . . A 80 ARG HA . 18833 1 907 . 1 1 80 80 ARG HB2 H 1 1.943 0.020 . 1 . . . A 80 ARG HB2 . 18833 1 908 . 1 1 80 80 ARG HB3 H 1 1.943 0.020 . 1 . . . A 80 ARG HB3 . 18833 1 909 . 1 1 80 80 ARG HG2 H 1 1.733 0.020 . 1 . . . A 80 ARG HG2 . 18833 1 910 . 1 1 80 80 ARG HG3 H 1 1.733 0.020 . 1 . . . A 80 ARG HG3 . 18833 1 911 . 1 1 80 80 ARG HD2 H 1 3.096 0.020 . 1 . . . A 80 ARG HD2 . 18833 1 912 . 1 1 80 80 ARG HD3 H 1 3.096 0.020 . 1 . . . A 80 ARG HD3 . 18833 1 913 . 1 1 80 80 ARG C C 13 177.905 0.3 . 1 . . . A 80 ARG C . 18833 1 914 . 1 1 80 80 ARG CA C 13 58.462 0.3 . 1 . . . A 80 ARG CA . 18833 1 915 . 1 1 80 80 ARG CB C 13 30.770 0.3 . 1 . . . A 80 ARG CB . 18833 1 916 . 1 1 80 80 ARG CG C 13 27.470 0.3 . 1 . . . A 80 ARG CG . 18833 1 917 . 1 1 80 80 ARG CD C 13 43.556 0.3 . 1 . . . A 80 ARG CD . 18833 1 918 . 1 1 80 80 ARG N N 15 119.613 0.3 . 1 . . . A 80 ARG N . 18833 1 919 . 1 1 81 81 ASN H H 1 7.843 0.020 . 1 . . . A 81 ASN H . 18833 1 920 . 1 1 81 81 ASN HA H 1 4.961 0.020 . 1 . . . A 81 ASN HA . 18833 1 921 . 1 1 81 81 ASN HB2 H 1 2.739 0.020 . 2 . . . A 81 ASN HB2 . 18833 1 922 . 1 1 81 81 ASN HB3 H 1 2.988 0.020 . 2 . . . A 81 ASN HB3 . 18833 1 923 . 1 1 81 81 ASN C C 13 175.030 0.3 . 1 . . . A 81 ASN C . 18833 1 924 . 1 1 81 81 ASN CA C 13 52.806 0.3 . 1 . . . A 81 ASN CA . 18833 1 925 . 1 1 81 81 ASN CB C 13 37.454 0.3 . 1 . . . A 81 ASN CB . 18833 1 926 . 1 1 81 81 ASN N N 15 119.257 0.3 . 1 . . . A 81 ASN N . 18833 1 927 . 1 1 82 82 THR H H 1 7.514 0.020 . 1 . . . A 82 THR H . 18833 1 928 . 1 1 82 82 THR HA H 1 4.391 0.020 . 1 . . . A 82 THR HA . 18833 1 929 . 1 1 82 82 THR HB H 1 4.283 0.020 . 1 . . . A 82 THR HB . 18833 1 930 . 1 1 82 82 THR HG21 H 1 1.265 0.020 . 1 . . . A 82 THR HG21 . 18833 1 931 . 1 1 82 82 THR HG22 H 1 1.265 0.020 . 1 . . . A 82 THR HG22 . 18833 1 932 . 1 1 82 82 THR HG23 H 1 1.265 0.020 . 1 . . . A 82 THR HG23 . 18833 1 933 . 1 1 82 82 THR C C 13 175.114 0.3 . 1 . . . A 82 THR C . 18833 1 934 . 1 1 82 82 THR CA C 13 60.155 0.3 . 1 . . . A 82 THR CA . 18833 1 935 . 1 1 82 82 THR CB C 13 72.327 0.3 . 1 . . . A 82 THR CB . 18833 1 936 . 1 1 82 82 THR CG2 C 13 22.459 0.3 . 1 . . . A 82 THR CG2 . 18833 1 937 . 1 1 82 82 THR N N 15 109.817 0.3 . 1 . . . A 82 THR N . 18833 1 938 . 1 1 83 83 GLY H H 1 8.406 0.020 . 1 . . . A 83 GLY H . 18833 1 939 . 1 1 83 83 GLY HA2 H 1 3.760 0.020 . 2 . . . A 83 GLY HA2 . 18833 1 940 . 1 1 83 83 GLY HA3 H 1 4.386 0.020 . 2 . . . A 83 GLY HA3 . 18833 1 941 . 1 1 83 83 GLY C C 13 173.492 0.3 . 1 . . . A 83 GLY C . 18833 1 942 . 1 1 83 83 GLY CA C 13 44.126 0.3 . 1 . . . A 83 GLY CA . 18833 1 943 . 1 1 83 83 GLY N N 15 109.536 0.3 . 1 . . . A 83 GLY N . 18833 1 944 . 1 1 84 84 GLN H H 1 8.218 0.020 . 1 . . . A 84 GLN H . 18833 1 945 . 1 1 84 84 GLN HA H 1 3.968 0.020 . 1 . . . A 84 GLN HA . 18833 1 946 . 1 1 84 84 GLN HB2 H 1 2.054 0.020 . 2 . . . A 84 GLN HB2 . 18833 1 947 . 1 1 84 84 GLN HB3 H 1 2.126 0.020 . 2 . . . A 84 GLN HB3 . 18833 1 948 . 1 1 84 84 GLN HG2 H 1 2.466 0.020 . 1 . . . A 84 GLN HG2 . 18833 1 949 . 1 1 84 84 GLN HG3 H 1 2.466 0.020 . 1 . . . A 84 GLN HG3 . 18833 1 950 . 1 1 84 84 GLN C C 13 175.351 0.3 . 1 . . . A 84 GLN C . 18833 1 951 . 1 1 84 84 GLN CA C 13 58.512 0.3 . 1 . . . A 84 GLN CA . 18833 1 952 . 1 1 84 84 GLN CB C 13 29.023 0.3 . 1 . . . A 84 GLN CB . 18833 1 953 . 1 1 84 84 GLN CG C 13 33.837 0.3 . 1 . . . A 84 GLN CG . 18833 1 954 . 1 1 84 84 GLN N N 15 117.293 0.3 . 1 . . . A 84 GLN N . 18833 1 955 . 1 1 85 85 VAL H H 1 7.715 0.020 . 1 . . . A 85 VAL H . 18833 1 956 . 1 1 85 85 VAL HA H 1 4.692 0.020 . 1 . . . A 85 VAL HA . 18833 1 957 . 1 1 85 85 VAL HB H 1 1.825 0.020 . 1 . . . A 85 VAL HB . 18833 1 958 . 1 1 85 85 VAL HG11 H 1 0.701 0.020 . 2 . . . A 85 VAL HG11 . 18833 1 959 . 1 1 85 85 VAL HG12 H 1 0.701 0.020 . 2 . . . A 85 VAL HG12 . 18833 1 960 . 1 1 85 85 VAL HG13 H 1 0.701 0.020 . 2 . . . A 85 VAL HG13 . 18833 1 961 . 1 1 85 85 VAL HG21 H 1 0.865 0.020 . 2 . . . A 85 VAL HG21 . 18833 1 962 . 1 1 85 85 VAL HG22 H 1 0.865 0.020 . 2 . . . A 85 VAL HG22 . 18833 1 963 . 1 1 85 85 VAL HG23 H 1 0.865 0.020 . 2 . . . A 85 VAL HG23 . 18833 1 964 . 1 1 85 85 VAL C C 13 175.864 0.3 . 1 . . . A 85 VAL C . 18833 1 965 . 1 1 85 85 VAL CA C 13 61.342 0.3 . 1 . . . A 85 VAL CA . 18833 1 966 . 1 1 85 85 VAL CB C 13 33.374 0.3 . 1 . . . A 85 VAL CB . 18833 1 967 . 1 1 85 85 VAL CG1 C 13 21.196 0.3 . 1 . . . A 85 VAL CG1 . 18833 1 968 . 1 1 85 85 VAL CG2 C 13 21.167 0.3 . 1 . . . A 85 VAL CG2 . 18833 1 969 . 1 1 85 85 VAL N N 15 116.238 0.3 . 1 . . . A 85 VAL N . 18833 1 970 . 1 1 86 86 VAL H H 1 9.034 0.020 . 1 . . . A 86 VAL H . 18833 1 971 . 1 1 86 86 VAL HA H 1 4.524 0.020 . 1 . . . A 86 VAL HA . 18833 1 972 . 1 1 86 86 VAL HB H 1 1.826 0.020 . 1 . . . A 86 VAL HB . 18833 1 973 . 1 1 86 86 VAL HG11 H 1 0.840 0.020 . 2 . . . A 86 VAL HG11 . 18833 1 974 . 1 1 86 86 VAL HG12 H 1 0.840 0.020 . 2 . . . A 86 VAL HG12 . 18833 1 975 . 1 1 86 86 VAL HG13 H 1 0.840 0.020 . 2 . . . A 86 VAL HG13 . 18833 1 976 . 1 1 86 86 VAL HG21 H 1 0.906 0.020 . 2 . . . A 86 VAL HG21 . 18833 1 977 . 1 1 86 86 VAL HG22 H 1 0.906 0.020 . 2 . . . A 86 VAL HG22 . 18833 1 978 . 1 1 86 86 VAL HG23 H 1 0.906 0.020 . 2 . . . A 86 VAL HG23 . 18833 1 979 . 1 1 86 86 VAL C C 13 173.320 0.3 . 1 . . . A 86 VAL C . 18833 1 980 . 1 1 86 86 VAL CA C 13 60.786 0.3 . 1 . . . A 86 VAL CA . 18833 1 981 . 1 1 86 86 VAL CB C 13 35.105 0.3 . 1 . . . A 86 VAL CB . 18833 1 982 . 1 1 86 86 VAL CG1 C 13 22.073 0.3 . 1 . . . A 86 VAL CG1 . 18833 1 983 . 1 1 86 86 VAL CG2 C 13 22.587 0.3 . 1 . . . A 86 VAL CG2 . 18833 1 984 . 1 1 86 86 VAL N N 15 128.273 0.3 . 1 . . . A 86 VAL N . 18833 1 985 . 1 1 87 87 HIS H H 1 8.761 0.020 . 1 . . . A 87 HIS H . 18833 1 986 . 1 1 87 87 HIS HA H 1 5.037 0.020 . 1 . . . A 87 HIS HA . 18833 1 987 . 1 1 87 87 HIS HB2 H 1 3.111 0.020 . 1 . . . A 87 HIS HB2 . 18833 1 988 . 1 1 87 87 HIS HB3 H 1 3.111 0.020 . 1 . . . A 87 HIS HB3 . 18833 1 989 . 1 1 87 87 HIS HD2 H 1 7.037 0.020 . 1 . . . A 87 HIS HD2 . 18833 1 990 . 1 1 87 87 HIS HE1 H 1 8.105 0.020 . 1 . . . A 87 HIS HE1 . 18833 1 991 . 1 1 87 87 HIS C C 13 174.442 0.3 . 1 . . . A 87 HIS C . 18833 1 992 . 1 1 87 87 HIS CA C 13 55.758 0.3 . 1 . . . A 87 HIS CA . 18833 1 993 . 1 1 87 87 HIS CB C 13 31.501 0.3 . 1 . . . A 87 HIS CB . 18833 1 994 . 1 1 87 87 HIS CD2 C 13 118.285 0.3 . 1 . . . A 87 HIS CD2 . 18833 1 995 . 1 1 87 87 HIS N N 15 126.224 0.3 . 1 . . . A 87 HIS N . 18833 1 996 . 1 1 88 88 LEU H H 1 9.045 0.020 . 1 . . . A 88 LEU H . 18833 1 997 . 1 1 88 88 LEU HA H 1 4.969 0.020 . 1 . . . A 88 LEU HA . 18833 1 998 . 1 1 88 88 LEU HB2 H 1 1.056 0.020 . 2 . . . A 88 LEU HB2 . 18833 1 999 . 1 1 88 88 LEU HB3 H 1 1.594 0.020 . 2 . . . A 88 LEU HB3 . 18833 1 1000 . 1 1 88 88 LEU HG H 1 1.470 0.020 . 1 . . . A 88 LEU HG . 18833 1 1001 . 1 1 88 88 LEU HD11 H 1 0.632 0.020 . 2 . . . A 88 LEU HD11 . 18833 1 1002 . 1 1 88 88 LEU HD12 H 1 0.632 0.020 . 2 . . . A 88 LEU HD12 . 18833 1 1003 . 1 1 88 88 LEU HD13 H 1 0.632 0.020 . 2 . . . A 88 LEU HD13 . 18833 1 1004 . 1 1 88 88 LEU HD21 H 1 0.715 0.020 . 2 . . . A 88 LEU HD21 . 18833 1 1005 . 1 1 88 88 LEU HD22 H 1 0.715 0.020 . 2 . . . A 88 LEU HD22 . 18833 1 1006 . 1 1 88 88 LEU HD23 H 1 0.715 0.020 . 2 . . . A 88 LEU HD23 . 18833 1 1007 . 1 1 88 88 LEU C C 13 173.306 0.3 . 1 . . . A 88 LEU C . 18833 1 1008 . 1 1 88 88 LEU CA C 13 53.649 0.3 . 1 . . . A 88 LEU CA . 18833 1 1009 . 1 1 88 88 LEU CB C 13 45.288 0.3 . 1 . . . A 88 LEU CB . 18833 1 1010 . 1 1 88 88 LEU CG C 13 26.856 0.3 . 1 . . . A 88 LEU CG . 18833 1 1011 . 1 1 88 88 LEU CD1 C 13 26.332 0.3 . 1 . . . A 88 LEU CD1 . 18833 1 1012 . 1 1 88 88 LEU CD2 C 13 25.708 0.3 . 1 . . . A 88 LEU CD2 . 18833 1 1013 . 1 1 88 88 LEU N N 15 126.604 0.3 . 1 . . . A 88 LEU N . 18833 1 1014 . 1 1 89 89 LEU H H 1 7.977 0.020 . 1 . . . A 89 LEU H . 18833 1 1015 . 1 1 89 89 LEU HA H 1 4.721 0.020 . 1 . . . A 89 LEU HA . 18833 1 1016 . 1 1 89 89 LEU HB2 H 1 1.759 0.020 . 2 . . . A 89 LEU HB2 . 18833 1 1017 . 1 1 89 89 LEU HB3 H 1 1.226 0.020 . 2 . . . A 89 LEU HB3 . 18833 1 1018 . 1 1 89 89 LEU HG H 1 1.278 0.020 . 1 . . . A 89 LEU HG . 18833 1 1019 . 1 1 89 89 LEU HD11 H 1 0.812 0.020 . 2 . . . A 89 LEU HD11 . 18833 1 1020 . 1 1 89 89 LEU HD12 H 1 0.812 0.020 . 2 . . . A 89 LEU HD12 . 18833 1 1021 . 1 1 89 89 LEU HD13 H 1 0.812 0.020 . 2 . . . A 89 LEU HD13 . 18833 1 1022 . 1 1 89 89 LEU HD21 H 1 0.756 0.020 . 2 . . . A 89 LEU HD21 . 18833 1 1023 . 1 1 89 89 LEU HD22 H 1 0.756 0.020 . 2 . . . A 89 LEU HD22 . 18833 1 1024 . 1 1 89 89 LEU HD23 H 1 0.756 0.020 . 2 . . . A 89 LEU HD23 . 18833 1 1025 . 1 1 89 89 LEU C C 13 175.180 0.3 . 1 . . . A 89 LEU C . 18833 1 1026 . 1 1 89 89 LEU CA C 13 53.738 0.3 . 1 . . . A 89 LEU CA . 18833 1 1027 . 1 1 89 89 LEU CB C 13 45.366 0.3 . 1 . . . A 89 LEU CB . 18833 1 1028 . 1 1 89 89 LEU CG C 13 27.260 0.3 . 1 . . . A 89 LEU CG . 18833 1 1029 . 1 1 89 89 LEU CD1 C 13 23.850 0.3 . 1 . . . A 89 LEU CD1 . 18833 1 1030 . 1 1 89 89 LEU CD2 C 13 25.397 0.3 . 1 . . . A 89 LEU CD2 . 18833 1 1031 . 1 1 89 89 LEU N N 15 124.501 0.3 . 1 . . . A 89 LEU N . 18833 1 1032 . 1 1 90 90 LEU H H 1 8.896 0.020 . 1 . . . A 90 LEU H . 18833 1 1033 . 1 1 90 90 LEU HA H 1 5.289 0.020 . 1 . . . A 90 LEU HA . 18833 1 1034 . 1 1 90 90 LEU HB2 H 1 0.210 0.020 . 2 . . . A 90 LEU HB2 . 18833 1 1035 . 1 1 90 90 LEU HB3 H 1 0.985 0.020 . 2 . . . A 90 LEU HB3 . 18833 1 1036 . 1 1 90 90 LEU HG H 1 1.175 0.020 . 1 . . . A 90 LEU HG . 18833 1 1037 . 1 1 90 90 LEU HD11 H 1 0.409 0.020 . 2 . . . A 90 LEU HD11 . 18833 1 1038 . 1 1 90 90 LEU HD12 H 1 0.409 0.020 . 2 . . . A 90 LEU HD12 . 18833 1 1039 . 1 1 90 90 LEU HD13 H 1 0.409 0.020 . 2 . . . A 90 LEU HD13 . 18833 1 1040 . 1 1 90 90 LEU HD21 H 1 0.633 0.020 . 2 . . . A 90 LEU HD21 . 18833 1 1041 . 1 1 90 90 LEU HD22 H 1 0.633 0.020 . 2 . . . A 90 LEU HD22 . 18833 1 1042 . 1 1 90 90 LEU HD23 H 1 0.633 0.020 . 2 . . . A 90 LEU HD23 . 18833 1 1043 . 1 1 90 90 LEU C C 13 173.616 0.3 . 1 . . . A 90 LEU C . 18833 1 1044 . 1 1 90 90 LEU CA C 13 54.155 0.3 . 1 . . . A 90 LEU CA . 18833 1 1045 . 1 1 90 90 LEU CB C 13 46.020 0.3 . 1 . . . A 90 LEU CB . 18833 1 1046 . 1 1 90 90 LEU CG C 13 27.839 0.3 . 1 . . . A 90 LEU CG . 18833 1 1047 . 1 1 90 90 LEU CD1 C 13 27.388 0.3 . 1 . . . A 90 LEU CD1 . 18833 1 1048 . 1 1 90 90 LEU CD2 C 13 27.043 0.3 . 1 . . . A 90 LEU CD2 . 18833 1 1049 . 1 1 90 90 LEU N N 15 127.520 0.3 . 1 . . . A 90 LEU N . 18833 1 1050 . 1 1 91 91 GLU H H 1 8.825 0.020 . 1 . . . A 91 GLU H . 18833 1 1051 . 1 1 91 91 GLU HA H 1 5.086 0.020 . 1 . . . A 91 GLU HA . 18833 1 1052 . 1 1 91 91 GLU HB2 H 1 1.995 0.020 . 2 . . . A 91 GLU HB2 . 18833 1 1053 . 1 1 91 91 GLU HB3 H 1 1.798 0.020 . 2 . . . A 91 GLU HB3 . 18833 1 1054 . 1 1 91 91 GLU HG2 H 1 2.037 0.020 . 2 . . . A 91 GLU HG2 . 18833 1 1055 . 1 1 91 91 GLU HG3 H 1 1.924 0.020 . 2 . . . A 91 GLU HG3 . 18833 1 1056 . 1 1 91 91 GLU C C 13 176.652 0.3 . 1 . . . A 91 GLU C . 18833 1 1057 . 1 1 91 91 GLU CA C 13 53.818 0.3 . 1 . . . A 91 GLU CA . 18833 1 1058 . 1 1 91 91 GLU CB C 13 33.906 0.3 . 1 . . . A 91 GLU CB . 18833 1 1059 . 1 1 91 91 GLU CG C 13 36.572 0.3 . 1 . . . A 91 GLU CG . 18833 1 1060 . 1 1 91 91 GLU N N 15 118.964 0.3 . 1 . . . A 91 GLU N . 18833 1 1061 . 1 1 92 92 LYS H H 1 9.333 0.020 . 1 . . . A 92 LYS H . 18833 1 1062 . 1 1 92 92 LYS HA H 1 4.369 0.020 . 1 . . . A 92 LYS HA . 18833 1 1063 . 1 1 92 92 LYS HB2 H 1 2.335 0.020 . 1 . . . A 92 LYS HB2 . 18833 1 1064 . 1 1 92 92 LYS HB3 H 1 2.335 0.020 . 1 . . . A 92 LYS HB3 . 18833 1 1065 . 1 1 92 92 LYS HG2 H 1 1.198 0.020 . 2 . . . A 92 LYS HG2 . 18833 1 1066 . 1 1 92 92 LYS HG3 H 1 1.636 0.020 . 2 . . . A 92 LYS HG3 . 18833 1 1067 . 1 1 92 92 LYS HD2 H 1 1.862 0.020 . 2 . . . A 92 LYS HD2 . 18833 1 1068 . 1 1 92 92 LYS HD3 H 1 1.334 0.020 . 2 . . . A 92 LYS HD3 . 18833 1 1069 . 1 1 92 92 LYS HE2 H 1 2.755 0.020 . 1 . . . A 92 LYS HE2 . 18833 1 1070 . 1 1 92 92 LYS HE3 H 1 2.755 0.020 . 1 . . . A 92 LYS HE3 . 18833 1 1071 . 1 1 92 92 LYS C C 13 178.011 0.3 . 1 . . . A 92 LYS C . 18833 1 1072 . 1 1 92 92 LYS CA C 13 56.340 0.3 . 1 . . . A 92 LYS CA . 18833 1 1073 . 1 1 92 92 LYS CB C 13 32.069 0.3 . 1 . . . A 92 LYS CB . 18833 1 1074 . 1 1 92 92 LYS CG C 13 23.439 0.3 . 1 . . . A 92 LYS CG . 18833 1 1075 . 1 1 92 92 LYS CD C 13 28.918 0.3 . 1 . . . A 92 LYS CD . 18833 1 1076 . 1 1 92 92 LYS CE C 13 41.796 0.3 . 1 . . . A 92 LYS CE . 18833 1 1077 . 1 1 92 92 LYS N N 15 128.805 0.3 . 1 . . . A 92 LYS N . 18833 1 1078 . 1 1 93 93 GLY H H 1 9.735 0.020 . 1 . . . A 93 GLY H . 18833 1 1079 . 1 1 93 93 GLY HA2 H 1 3.840 0.020 . 2 . . . A 93 GLY HA2 . 18833 1 1080 . 1 1 93 93 GLY HA3 H 1 4.370 0.020 . 2 . . . A 93 GLY HA3 . 18833 1 1081 . 1 1 93 93 GLY C C 13 173.157 0.3 . 1 . . . A 93 GLY C . 18833 1 1082 . 1 1 93 93 GLY CA C 13 45.175 0.3 . 1 . . . A 93 GLY CA . 18833 1 1083 . 1 1 93 93 GLY N N 15 117.774 0.3 . 1 . . . A 93 GLY N . 18833 1 1084 . 1 1 94 94 GLN H H 1 8.243 0.020 . 1 . . . A 94 GLN H . 18833 1 1085 . 1 1 94 94 GLN HA H 1 4.264 0.020 . 1 . . . A 94 GLN HA . 18833 1 1086 . 1 1 94 94 GLN HB2 H 1 1.898 0.020 . 2 . . . A 94 GLN HB2 . 18833 1 1087 . 1 1 94 94 GLN HB3 H 1 2.115 0.020 . 2 . . . A 94 GLN HB3 . 18833 1 1088 . 1 1 94 94 GLN HG2 H 1 2.372 0.020 . 1 . . . A 94 GLN HG2 . 18833 1 1089 . 1 1 94 94 GLN HG3 H 1 2.372 0.020 . 1 . . . A 94 GLN HG3 . 18833 1 1090 . 1 1 94 94 GLN C C 13 175.955 0.3 . 1 . . . A 94 GLN C . 18833 1 1091 . 1 1 94 94 GLN CA C 13 55.501 0.3 . 1 . . . A 94 GLN CA . 18833 1 1092 . 1 1 94 94 GLN CB C 13 29.718 0.3 . 1 . . . A 94 GLN CB . 18833 1 1093 . 1 1 94 94 GLN CG C 13 33.630 0.3 . 1 . . . A 94 GLN CG . 18833 1 1094 . 1 1 94 94 GLN N N 15 116.912 0.3 . 1 . . . A 94 GLN N . 18833 1 1095 . 1 1 95 95 SER H H 1 8.396 0.020 . 1 . . . A 95 SER H . 18833 1 1096 . 1 1 95 95 SER HA H 1 4.662 0.020 . 1 . . . A 95 SER HA . 18833 1 1097 . 1 1 95 95 SER HB2 H 1 3.772 0.020 . 2 . . . A 95 SER HB2 . 18833 1 1098 . 1 1 95 95 SER HB3 H 1 3.817 0.020 . 2 . . . A 95 SER HB3 . 18833 1 1099 . 1 1 95 95 SER CA C 13 56.615 0.3 . 1 . . . A 95 SER CA . 18833 1 1100 . 1 1 95 95 SER CB C 13 63.203 0.3 . 1 . . . A 95 SER CB . 18833 1 1101 . 1 1 95 95 SER N N 15 118.157 0.3 . 1 . . . A 95 SER N . 18833 1 1102 . 1 1 96 96 PRO HA H 1 4.477 0.020 . 1 . . . A 96 PRO HA . 18833 1 1103 . 1 1 96 96 PRO HB2 H 1 1.962 0.020 . 2 . . . A 96 PRO HB2 . 18833 1 1104 . 1 1 96 96 PRO HB3 H 1 2.222 0.020 . 2 . . . A 96 PRO HB3 . 18833 1 1105 . 1 1 96 96 PRO HG2 H 1 1.969 0.020 . 1 . . . A 96 PRO HG2 . 18833 1 1106 . 1 1 96 96 PRO HG3 H 1 1.969 0.020 . 1 . . . A 96 PRO HG3 . 18833 1 1107 . 1 1 96 96 PRO HD2 H 1 3.693 0.020 . 2 . . . A 96 PRO HD2 . 18833 1 1108 . 1 1 96 96 PRO HD3 H 1 3.758 0.020 . 2 . . . A 96 PRO HD3 . 18833 1 1109 . 1 1 96 96 PRO C C 13 176.303 0.3 . 1 . . . A 96 PRO C . 18833 1 1110 . 1 1 96 96 PRO CA C 13 63.514 0.3 . 1 . . . A 96 PRO CA . 18833 1 1111 . 1 1 96 96 PRO CB C 13 31.929 0.3 . 1 . . . A 96 PRO CB . 18833 1 1112 . 1 1 96 96 PRO CG C 13 27.177 0.3 . 1 . . . A 96 PRO CG . 18833 1 1113 . 1 1 96 96 PRO CD C 13 50.760 0.3 . 1 . . . A 96 PRO CD . 18833 1 1114 . 1 1 97 97 THR H H 1 7.711 0.020 . 1 . . . A 97 THR H . 18833 1 1115 . 1 1 97 97 THR HA H 1 4.068 0.020 . 1 . . . A 97 THR HA . 18833 1 1116 . 1 1 97 97 THR HB H 1 4.158 0.020 . 1 . . . A 97 THR HB . 18833 1 1117 . 1 1 97 97 THR HG21 H 1 1.095 0.020 . 1 . . . A 97 THR HG21 . 18833 1 1118 . 1 1 97 97 THR HG22 H 1 1.095 0.020 . 1 . . . A 97 THR HG22 . 18833 1 1119 . 1 1 97 97 THR HG23 H 1 1.095 0.020 . 1 . . . A 97 THR HG23 . 18833 1 1120 . 1 1 97 97 THR CA C 13 63.084 0.3 . 1 . . . A 97 THR CA . 18833 1 1121 . 1 1 97 97 THR CB C 13 70.781 0.3 . 1 . . . A 97 THR CB . 18833 1 1122 . 1 1 97 97 THR CG2 C 13 22.024 0.3 . 1 . . . A 97 THR CG2 . 18833 1 1123 . 1 1 97 97 THR N N 15 118.876 0.3 . 1 . . . A 97 THR N . 18833 1 stop_ save_