data_17144 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17144 _Entry.Title ; 1H, 13C, and 15N backbone, side-chain, and heme chemical shift assignments for the oxidized form of the monoheme c-type cytochrome ApcA isolated from the acidophilic metal-reducing bacterium Acidiphilium cryptum ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-24 _Entry.Accession_date 2010-08-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 John Cort . R. . 17144 2 Michael Swenson . W. . 17144 3 Timothy Magnuson . S. . 17144 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17144 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 419 17144 '15N chemical shifts' 108 17144 '1H chemical shifts' 663 17144 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2011-03-24 2010-08-24 update BMRB 'update entry citation' 17144 2 . . 2011-01-18 2010-08-24 update BMRB 'update entry citation' 17144 1 . . 2010-10-04 2010-08-24 original author 'original release' 17144 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17146 'reduced forms of ApcA' 17144 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17144 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21197590 _Citation.Full_citation . _Citation.Title '(1)H, (13)C, and (15)N backbone, side-chain, and heme chemical shift assignments for oxidized and reduced forms of the monoheme c-type cytochrome ApcA isolated from the acidophilic metal-reducing bacterium Acidiphilium cryptum.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 5 _Citation.Journal_issue 1 _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 89 _Citation.Page_last 92 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 John Cort . R. . 17144 1 2 Michael Swenson . W. . 17144 1 3 Timothy Magnuson . S. . 17144 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID c-type 17144 1 cytochrome 17144 1 heme 17144 1 paramagnetic 17144 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17144 _Assembly.ID 1 _Assembly.Name ApcA _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'c-type cytochrome, heme covalently linked to polypeptide via thioether bonds' _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 ApcA 1 $ApcA A . yes native no no . . . 17144 1 2 heme 2 $HEM A . yes native no no . . . 17144 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 ApcA 1 CYS 14 14 SG . 2 heme 2 HEM 1 1 CAB . . . . . . . . . . 17144 1 2 thioether single . 1 ApcA 1 CYS 17 17 SG . 2 heme 2 HEM 1 1 CAC . . . . . . . . . . 17144 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 CYS 14 14 HG . 14 CYS HG 17144 1 . . 1 1 CYS 17 17 HG . 17 CYS HG 17144 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transport' 17144 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ApcA _Entity.Sf_category entity _Entity.Sf_framecode ApcA _Entity.Entry_ID 17144 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ApcA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ANVAHGKALFQAQCAACHSV SPGQNGIGPSLAGVYGAKAA ATPGFQFSPALKKSGIVWNA STLDKFLANPQADVPGTKMP YMGMANATDRADVVAYLQTL GK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'An N-terminal 21 amino acid signal sequence is not present and presumably was cleaved by the host organism.' _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 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Cysteines are in thioether bonds to the heme' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI YP_001235217.1 . Acry_2099 . . . . . . . . . . . . . . 17144 1 2 yes UNP A5G0B6 . . . . . . . . . . . . . . . . 17144 1 3 no BMRB 17146 . ApcA . . . . . 100.00 102 100.00 100.00 1.63e-66 . . . . 17144 1 4 no DBJ BAJ81692 . "cytochrome c [Acidiphilium multivorum AIU301]" . . . . . 100.00 123 100.00 100.00 6.79e-67 . . . . 17144 1 5 no DBJ GAN75771 . "cytochrome c [Acidiphilium multivorum AIU301]" . . . . . 100.00 123 100.00 100.00 6.79e-67 . . . . 17144 1 6 no GB ABQ31298 . "cytochrome c, class I [Acidiphilium cryptum JF-5]" . . . . . 100.00 123 100.00 100.00 6.79e-67 . . . . 17144 1 7 no GB EGO93894 . "Cytochrome c, class I [Acidiphilium sp. PM]" . . . . . 100.00 123 100.00 100.00 6.79e-67 . . . . 17144 1 8 no GB KDM67854 . "cytochrome c2 [Acidiphilium sp. JA12-A1]" . . . . . 100.00 123 100.00 100.00 6.79e-67 . . . . 17144 1 9 no REF WP_007424422 . "MULTISPECIES: cytochrome C [Acidiphilium]" . . . . . 100.00 123 100.00 100.00 6.79e-67 . . . . 17144 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'electron transport' 17144 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 . ALA . 17144 1 2 . ASN . 17144 1 3 . VAL . 17144 1 4 . ALA . 17144 1 5 . HIS . 17144 1 6 . GLY . 17144 1 7 . LYS . 17144 1 8 . ALA . 17144 1 9 . LEU . 17144 1 10 . PHE . 17144 1 11 . GLN . 17144 1 12 . ALA . 17144 1 13 . GLN . 17144 1 14 . CYS . 17144 1 15 . ALA . 17144 1 16 . ALA . 17144 1 17 . CYS . 17144 1 18 . HIS . 17144 1 19 . SER . 17144 1 20 . VAL . 17144 1 21 . SER . 17144 1 22 . PRO . 17144 1 23 . GLY . 17144 1 24 . GLN . 17144 1 25 . ASN . 17144 1 26 . GLY . 17144 1 27 . ILE . 17144 1 28 . GLY . 17144 1 29 . PRO . 17144 1 30 . SER . 17144 1 31 . LEU . 17144 1 32 . ALA . 17144 1 33 . GLY . 17144 1 34 . VAL . 17144 1 35 . TYR . 17144 1 36 . GLY . 17144 1 37 . ALA . 17144 1 38 . LYS . 17144 1 39 . ALA . 17144 1 40 . ALA . 17144 1 41 . ALA . 17144 1 42 . THR . 17144 1 43 . PRO . 17144 1 44 . GLY . 17144 1 45 . PHE . 17144 1 46 . GLN . 17144 1 47 . PHE . 17144 1 48 . SER . 17144 1 49 . PRO . 17144 1 50 . ALA . 17144 1 51 . LEU . 17144 1 52 . LYS . 17144 1 53 . LYS . 17144 1 54 . SER . 17144 1 55 . GLY . 17144 1 56 . ILE . 17144 1 57 . VAL . 17144 1 58 . TRP . 17144 1 59 . ASN . 17144 1 60 . ALA . 17144 1 61 . SER . 17144 1 62 . THR . 17144 1 63 . LEU . 17144 1 64 . ASP . 17144 1 65 . LYS . 17144 1 66 . PHE . 17144 1 67 . LEU . 17144 1 68 . ALA . 17144 1 69 . ASN . 17144 1 70 . PRO . 17144 1 71 . GLN . 17144 1 72 . ALA . 17144 1 73 . ASP . 17144 1 74 . VAL . 17144 1 75 . PRO . 17144 1 76 . GLY . 17144 1 77 . THR . 17144 1 78 . LYS . 17144 1 79 . MET . 17144 1 80 . PRO . 17144 1 81 . TYR . 17144 1 82 . MET . 17144 1 83 . GLY . 17144 1 84 . MET . 17144 1 85 . ALA . 17144 1 86 . ASN . 17144 1 87 . ALA . 17144 1 88 . THR . 17144 1 89 . ASP . 17144 1 90 . ARG . 17144 1 91 . ALA . 17144 1 92 . ASP . 17144 1 93 . VAL . 17144 1 94 . VAL . 17144 1 95 . ALA . 17144 1 96 . TYR . 17144 1 97 . LEU . 17144 1 98 . GLN . 17144 1 99 . THR . 17144 1 100 . LEU . 17144 1 101 . GLY . 17144 1 102 . LYS . 17144 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 . ALA 1 1 17144 1 . ASN 2 2 17144 1 . VAL 3 3 17144 1 . ALA 4 4 17144 1 . HIS 5 5 17144 1 . GLY 6 6 17144 1 . LYS 7 7 17144 1 . ALA 8 8 17144 1 . LEU 9 9 17144 1 . PHE 10 10 17144 1 . GLN 11 11 17144 1 . ALA 12 12 17144 1 . GLN 13 13 17144 1 . CYS 14 14 17144 1 . ALA 15 15 17144 1 . ALA 16 16 17144 1 . CYS 17 17 17144 1 . HIS 18 18 17144 1 . SER 19 19 17144 1 . VAL 20 20 17144 1 . SER 21 21 17144 1 . PRO 22 22 17144 1 . GLY 23 23 17144 1 . GLN 24 24 17144 1 . ASN 25 25 17144 1 . GLY 26 26 17144 1 . ILE 27 27 17144 1 . GLY 28 28 17144 1 . PRO 29 29 17144 1 . SER 30 30 17144 1 . LEU 31 31 17144 1 . ALA 32 32 17144 1 . GLY 33 33 17144 1 . VAL 34 34 17144 1 . TYR 35 35 17144 1 . GLY 36 36 17144 1 . ALA 37 37 17144 1 . LYS 38 38 17144 1 . ALA 39 39 17144 1 . ALA 40 40 17144 1 . ALA 41 41 17144 1 . THR 42 42 17144 1 . PRO 43 43 17144 1 . GLY 44 44 17144 1 . PHE 45 45 17144 1 . GLN 46 46 17144 1 . PHE 47 47 17144 1 . SER 48 48 17144 1 . PRO 49 49 17144 1 . ALA 50 50 17144 1 . LEU 51 51 17144 1 . LYS 52 52 17144 1 . LYS 53 53 17144 1 . SER 54 54 17144 1 . GLY 55 55 17144 1 . ILE 56 56 17144 1 . VAL 57 57 17144 1 . TRP 58 58 17144 1 . ASN 59 59 17144 1 . ALA 60 60 17144 1 . SER 61 61 17144 1 . THR 62 62 17144 1 . LEU 63 63 17144 1 . ASP 64 64 17144 1 . LYS 65 65 17144 1 . PHE 66 66 17144 1 . LEU 67 67 17144 1 . ALA 68 68 17144 1 . ASN 69 69 17144 1 . PRO 70 70 17144 1 . GLN 71 71 17144 1 . ALA 72 72 17144 1 . ASP 73 73 17144 1 . VAL 74 74 17144 1 . PRO 75 75 17144 1 . GLY 76 76 17144 1 . THR 77 77 17144 1 . LYS 78 78 17144 1 . MET 79 79 17144 1 . PRO 80 80 17144 1 . TYR 81 81 17144 1 . MET 82 82 17144 1 . GLY 83 83 17144 1 . MET 84 84 17144 1 . ALA 85 85 17144 1 . ASN 86 86 17144 1 . ALA 87 87 17144 1 . THR 88 88 17144 1 . ASP 89 89 17144 1 . ARG 90 90 17144 1 . ALA 91 91 17144 1 . ASP 92 92 17144 1 . VAL 93 93 17144 1 . VAL 94 94 17144 1 . ALA 95 95 17144 1 . TYR 96 96 17144 1 . LEU 97 97 17144 1 . GLN 98 98 17144 1 . THR 99 99 17144 1 . LEU 100 100 17144 1 . GLY 101 101 17144 1 . LYS 102 102 17144 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 17144 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM . 17144 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 17144 _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 $ApcA . 524 organism . 'Acidiphilium cryptum' a-proteobacteria . . Bacteria . Acidiphilium cryptum JF-5 . . . . . . . . . . . . . . . Acry_2099 . . . . 17144 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 17144 _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 $ApcA . 'purified from the natural source' 'Acidiphilium cryptum' . . . Acidiphilium cryptum JF-5 . . . . . . . . . . . . . . . . . . . . . . 17144 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 17144 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1A6M _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:29:58 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 17144 HEM Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17144 HEM CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C SMILES CACTVS 3.341 17144 HEM CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C SMILES_CANONICAL CACTVS 3.341 17144 HEM InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H32FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H InChI InChI 1.02b 17144 HEM KABFMIBPWCXCRK-OSEZOLLWDJ InChIKey InChI 1.02b 17144 HEM 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 C1A . C1A . . C . . N 0 . . . . . . . . . . 15.320 . 30.527 . 6.185 . . . . . . 17144 HEM C1B . C1B . . C . . N 0 . . . . . . . . . . 13.423 . 26.879 . 7.368 . . . . . . 17144 HEM C1C . C1C . . C . . N 0 . . . . . . . . . . 13.834 . 25.344 . 3.365 . . . . . . 17144 HEM C1D . C1D . . C . . N 0 . . . . . . . . . . 15.682 . 29.076 . 2.164 . . . . . . 17144 HEM C2A . C2A . . C . . N 0 . . . . . . . . . . 15.292 . 31.177 . 7.500 . . . . . . 17144 HEM C2B . C2B . . C . . N 0 . . . . . . . . . . 12.776 . 25.680 . 7.928 . . . . . . 17144 HEM C2C . C2C . . C . . N 0 . . . . . . . . . . 14.050 . 24.629 . 2.134 . . . . . . 17144 HEM C2D . C2D . . C . . N 0 . . . . . . . . . . 16.362 . 30.195 . 1.608 . . . . . . 17144 HEM C3A . C3A . . C . . N 0 . . . . . . . . . . 14.744 . 30.264 . 8.355 . . . . . . 17144 HEM C3B . C3B . . C . . N 0 . . . . . . . . . . 12.644 . 24.800 . 6.938 . . . . . . 17144 HEM C3C . C3C . . C . . N 0 . . . . . . . . . . 14.671 . 25.493 . 1.316 . . . . . . 17144 HEM C3D . C3D . . C . . N 0 . . . . . . . . . . 16.570 . 31.069 . 2.646 . . . . . . 17144 HEM C4A . C4A . . C . . N 0 . . . . . . . . . . 14.411 . 29.112 . 7.593 . . . . . . 17144 HEM C4B . C4B . . C . . N 0 . . . . . . . . . . 13.185 . 25.434 . 5.760 . . . . . . 17144 HEM C4C . C4C . . C . . N 0 . . . . . . . . . . 14.805 . 26.752 . 2.018 . . . . . . 17144 HEM C4D . C4D . . C . . N 0 . . . . . . . . . . 15.937 . 30.499 . 3.808 . . . . . . 17144 HEM CAA . CAA . . C . . N 0 . . . . . . . . . . 15.687 . 32.583 . 7.757 . . . . . . 17144 HEM CAB . CAB . . C . . N 0 . . . . . . . . . . 12.101 . 23.393 . 6.989 . . . . . . 17144 HEM CAC . CAC . . C . . N 0 . . . . . . . . . . 15.240 . 25.293 . -0.044 . . . . . . 17144 HEM CAD . CAD . . C . . N 0 . . . . . . . . . . 17.387 . 32.329 . 2.587 . . . . . . 17144 HEM CBA . CBA . . C . . N 0 . . . . . . . . . . 14.458 . 33.524 . 7.976 . . . . . . 17144 HEM CBB . CBB . . C . . N 0 . . . . . . . . . . 12.295 . 22.586 . 8.017 . . . . . . 17144 HEM CBC . CBC . . C . . N 0 . . . . . . . . . . 15.157 . 24.199 . -0.766 . . . . . . 17144 HEM CBD . CBD . . C . . N 0 . . . . . . . . . . 18.889 . 32.017 . 2.859 . . . . . . 17144 HEM CGA . CGA . . C . . N 0 . . . . . . . . . . 13.561 . 33.534 . 6.775 . . . . . . 17144 HEM CGD . CGD . . C . . N 0 . . . . . . . . . . 19.762 . 33.226 . 2.747 . . . . . . 17144 HEM CHA . CHA . . C . . N 0 . . . . . . . . . . 15.904 . 31.066 . 5.050 . . . . . . 17144 HEM CHB . CHB . . C . . N 0 . . . . . . . . . . 13.782 . 28.006 . 8.099 . . . . . . 17144 HEM CHC . CHC . . C . . N 0 . . . . . . . . . . 13.251 . 24.817 . 4.509 . . . . . . 17144 HEM CHD . CHD . . C . . N 0 . . . . . . . . . . 15.381 . 27.908 . 1.499 . . . . . . 17144 HEM CMA . CMA . . C . . N 0 . . . . . . . . . . 14.477 . 30.428 . 9.835 . . . . . . 17144 HEM CMB . CMB . . C . . N 0 . . . . . . . . . . 12.364 . 25.564 . 9.367 . . . . . . 17144 HEM CMC . CMC . . C . . N 0 . . . . . . . . . . 13.686 . 23.193 . 1.908 . . . . . . 17144 HEM CMD . CMD . . C . . N 0 . . . . . . . . . . 16.872 . 30.306 . 0.198 . . . . . . 17144 HEM FE . FE . . FE . . N 0 . . . . . . . . . . 14.515 . 27.975 . 4.750 . . . . . . 17144 HEM H2A . H2A . . H . . N 0 . . . . . . . . . . 13.481 . 33.981 . 4.921 . . . . . . 17144 HEM H2D . H2D . . H . . N 0 . . . . . . . . . . 20.703 . 34.517 . 3.758 . . . . . . 17144 HEM HAA1 . HAA1 . . H . . N 0 . . . . . . . . . . 16.398 . 32.648 . 8.612 . . . . . . 17144 HEM HAA2 . HAA2 . . H . . N 0 . . . . . . . . . . 16.346 . 32.968 . 6.944 . . . . . . 17144 HEM HAB . HAB . . H . . N 0 . . . . . . . . . . 11.504 . 22.907 . 6.198 . . . . . . 17144 HEM HAC . HAC . . H . . N 0 . . . . . . . . . . 15.803 . 26.065 . -0.595 . . . . . . 17144 HEM HAD1 . HAD1 . . H . . N 0 . . . . . . . . . . 17.243 . 32.871 . 1.623 . . . . . . 17144 HEM HAD2 . HAD2 . . H . . N 0 . . . . . . . . . . 16.994 . 33.111 . 3.277 . . . . . . 17144 HEM HBA1 . HBA1 . . H . . N 0 . . . . . . . . . . 13.898 . 33.258 . 8.903 . . . . . . 17144 HEM HBA2 . HBA2 . . H . . N 0 . . . . . . . . . . 14.776 . 34.554 . 8.258 . . . . . . 17144 HEM HBB1 . HBB1 . . H . . N 0 . . . . . . . . . . 12.891 . 23.071 . 8.807 . . . . . . 17144 HEM HBB2 . HBB2 . . H . . N 0 . . . . . . . . . . 11.898 . 21.557 . 8.054 . . . . . . 17144 HEM HBC1 . HBC1 . . H . . N 0 . . . . . . . . . . 14.594 . 23.427 . -0.215 . . . . . . 17144 HEM HBC2 . HBC2 . . H . . N 0 . . . . . . . . . . 15.578 . 24.050 . -1.774 . . . . . . 17144 HEM HBD1 . HBD1 . . H . . N 0 . . . . . . . . . . 19.020 . 31.519 . 3.848 . . . . . . 17144 HEM HBD2 . HBD2 . . H . . N 0 . . . . . . . . . . 19.253 . 31.198 . 2.195 . . . . . . 17144 HEM HHA . HHA . . H . . N 0 . . . . . . . . . . 16.394 . 32.049 . 5.145 . . . . . . 17144 HEM HHB . HHB . . H . . N 0 . . . . . . . . . . 13.546 . 28.024 . 9.176 . . . . . . 17144 HEM HHC . HHC . . H . . N 0 . . . . . . . . . . 12.798 . 23.815 . 4.415 . . . . . . 17144 HEM HHD . HHD . . H . . N 0 . . . . . . . . . . 15.630 . 27.897 . 0.424 . . . . . . 17144 HEM HMA1 . HMA1 . . H . . N 0 . . . . . . . . . . 14.029 . 29.682 . 10.533 . . . . . . 17144 HEM HMA2 . HMA2 . . H . . N 0 . . . . . . . . . . 15.451 . 30.723 . 10.289 . . . . . . 17144 HEM HMA3 . HMA3 . . H . . N 0 . . . . . . . . . . 13.854 . 31.347 . 9.931 . . . . . . 17144 HEM HMB1 . HMB1 . . H . . N 0 . . . . . . . . . . 11.874 . 24.656 . 9.790 . . . . . . 17144 HEM HMB2 . HMB2 . . H . . N 0 . . . . . . . . . . 13.265 . 25.776 . 9.988 . . . . . . 17144 HEM HMB3 . HMB3 . . H . . N 0 . . . . . . . . . . 11.705 . 26.434 . 9.595 . . . . . . 17144 HEM HMC1 . HMC1 . . H . . N 0 . . . . . . . . . . 13.853 . 22.639 . 0.954 . . . . . . 17144 HEM HMC2 . HMC2 . . H . . N 0 . . . . . . . . . . 14.180 . 22.603 . 2.715 . . . . . . 17144 HEM HMC3 . HMC3 . . H . . N 0 . . . . . . . . . . 12.603 . 23.091 . 2.155 . . . . . . 17144 HEM HMD1 . HMD1 . . H . . N 0 . . . . . . . . . . 17.405 . 31.183 . -0.237 . . . . . . 17144 HEM HMD2 . HMD2 . . H . . N 0 . . . . . . . . . . 17.530 . 29.422 . 0.030 . . . . . . 17144 HEM HMD3 . HMD3 . . H . . N 0 . . . . . . . . . . 16.001 . 30.102 . -0.468 . . . . . . 17144 HEM NA . NA . . N . . N 0 . . . . . . . . . . 14.784 . 29.263 . 6.257 . . . . . . 17144 HEM NB . NB . . N . . N 0 . . . . . . . . . . 13.664 . 26.679 . 6.009 . . . . . . 17144 HEM NC . NC . . N . . N 0 . . . . . . . . . . 14.311 . 26.644 . 3.267 . . . . . . 17144 HEM ND . ND . . N . . N 0 . . . . . . . . . . 15.389 . 29.280 . 3.475 . . . . . . 17144 HEM O1A . O1A . . O . . N 0 . . . . . . . . . . 12.400 . 33.104 . 6.842 . . . . . . 17144 HEM O1D . O1D . . O . . N 0 . . . . . . . . . . 20.186 . 33.643 . 1.646 . . . . . . 17144 HEM O2A . O2A . . O . . N 0 . . . . . . . . . . 14.050 . 33.975 . 5.683 . . . . . . 17144 HEM O2D . O2D . . O . . N 0 . . . . . . . . . . 20.149 . 33.749 . 3.830 . . . . . . 17144 HEM 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 FE NA . . . . 17144 HEM 2 . SING FE NB . . . . 17144 HEM 3 . SING FE NC . . . . 17144 HEM 4 . SING FE ND . . . . 17144 HEM 5 . DOUB CHA C1A . . . . 17144 HEM 6 . SING CHA C4D . . . . 17144 HEM 7 . SING CHA HHA . . . . 17144 HEM 8 . DOUB CHB C4A . . . . 17144 HEM 9 . SING CHB C1B . . . . 17144 HEM 10 . SING CHB HHB . . . . 17144 HEM 11 . DOUB CHC C4B . . . . 17144 HEM 12 . SING CHC C1C . . . . 17144 HEM 13 . SING CHC HHC . . . . 17144 HEM 14 . SING CHD C4C . . . . 17144 HEM 15 . DOUB CHD C1D . . . . 17144 HEM 16 . SING CHD HHD . . . . 17144 HEM 17 . SING NA C1A . . . . 17144 HEM 18 . SING NA C4A . . . . 17144 HEM 19 . SING C1A C2A . . . . 17144 HEM 20 . DOUB C2A C3A . . . . 17144 HEM 21 . SING C2A CAA . . . . 17144 HEM 22 . SING C3A C4A . . . . 17144 HEM 23 . SING C3A CMA . . . . 17144 HEM 24 . SING CMA HMA1 . . . . 17144 HEM 25 . SING CMA HMA2 . . . . 17144 HEM 26 . SING CMA HMA3 . . . . 17144 HEM 27 . SING CAA CBA . . . . 17144 HEM 28 . SING CAA HAA1 . . . . 17144 HEM 29 . SING CAA HAA2 . . . . 17144 HEM 30 . SING CBA CGA . . . . 17144 HEM 31 . SING CBA HBA1 . . . . 17144 HEM 32 . SING CBA HBA2 . . . . 17144 HEM 33 . DOUB CGA O1A . . . . 17144 HEM 34 . SING CGA O2A . . . . 17144 HEM 35 . SING O2A H2A . . . . 17144 HEM 36 . DOUB NB C1B . . . . 17144 HEM 37 . SING NB C4B . . . . 17144 HEM 38 . SING C1B C2B . . . . 17144 HEM 39 . DOUB C2B C3B . . . . 17144 HEM 40 . SING C2B CMB . . . . 17144 HEM 41 . SING C3B C4B . . . . 17144 HEM 42 . SING C3B CAB . . . . 17144 HEM 43 . SING CMB HMB1 . . . . 17144 HEM 44 . SING CMB HMB2 . . . . 17144 HEM 45 . SING CMB HMB3 . . . . 17144 HEM 46 . DOUB CAB CBB . . . . 17144 HEM 47 . SING CAB HAB . . . . 17144 HEM 48 . SING CBB HBB1 . . . . 17144 HEM 49 . SING CBB HBB2 . . . . 17144 HEM 50 . SING NC C1C . . . . 17144 HEM 51 . SING NC C4C . . . . 17144 HEM 52 . DOUB C1C C2C . . . . 17144 HEM 53 . SING C2C C3C . . . . 17144 HEM 54 . SING C2C CMC . . . . 17144 HEM 55 . DOUB C3C C4C . . . . 17144 HEM 56 . SING C3C CAC . . . . 17144 HEM 57 . SING CMC HMC1 . . . . 17144 HEM 58 . SING CMC HMC2 . . . . 17144 HEM 59 . SING CMC HMC3 . . . . 17144 HEM 60 . DOUB CAC CBC . . . . 17144 HEM 61 . SING CAC HAC . . . . 17144 HEM 62 . SING CBC HBC1 . . . . 17144 HEM 63 . SING CBC HBC2 . . . . 17144 HEM 64 . SING ND C1D . . . . 17144 HEM 65 . DOUB ND C4D . . . . 17144 HEM 66 . SING C1D C2D . . . . 17144 HEM 67 . DOUB C2D C3D . . . . 17144 HEM 68 . SING C2D CMD . . . . 17144 HEM 69 . SING C3D C4D . . . . 17144 HEM 70 . SING C3D CAD . . . . 17144 HEM 71 . SING CMD HMD1 . . . . 17144 HEM 72 . SING CMD HMD2 . . . . 17144 HEM 73 . SING CMD HMD3 . . . . 17144 HEM 74 . SING CAD CBD . . . . 17144 HEM 75 . SING CAD HAD1 . . . . 17144 HEM 76 . SING CAD HAD2 . . . . 17144 HEM 77 . SING CBD CGD . . . . 17144 HEM 78 . SING CBD HBD1 . . . . 17144 HEM 79 . SING CBD HBD2 . . . . 17144 HEM 80 . DOUB CGD O1D . . . . 17144 HEM 81 . SING CGD O2D . . . . 17144 HEM 82 . SING O2D H2D . . . . 17144 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17144 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ApcA '[U-100% 13C; U-100% 15N]' . . 1 $ApcA . . 0.5 . . mM . . . . 17144 1 2 'sodium acetate' 'natural abundance' . . . . . . 25 . . mM . . . . 17144 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17144 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17144 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ApcA 'natural abundance' . . 1 $ApcA . . 0.5 . . mM . . . . 17144 2 2 'sodium acetate' 'natural abundance' . . . . . . 25 . . mM . . . . 17144 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17144 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17144 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ApcA '[U-100% 13C; U-100% 15N]' . . 1 $ApcA . . 0.5 . . mM . . . . 17144 3 2 'sodium acetate' 'natural abundance' . . . . . . 25 . . mM . . . . 17144 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17144 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 17144 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ApcA '[7%-biosynthetically directed 13C; 50%-U-15N]' . . 1 $ApcA . . 0.5 . . mM . . . . 17144 4 2 'sodium acetate' 'natural abundance' . . . . . . 25 . . mM . . . . 17144 4 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17144 4 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 17144 _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' 125 . mM 17144 1 pH 5.0 . pH 17144 1 pressure 1 . atm 17144 1 temperature 293 . K 17144 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 17144 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 17144 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17144 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17144 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17144 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17144 2 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 17144 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17144 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17144 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17144 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 750 . . . 17144 1 2 spectrometer_2 Varian INOVA . 600 . . . 17144 1 3 spectrometer_3 Varian UnityPlus . 500 . . . 17144 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 17144 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 11 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 12 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 13 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 14 '4D 1H-13C HMQC-NOESY-HMQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 15 '2D HBCBCGCDHD-ARO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 16 '2D HBCBCGCDCEHE-ARO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 17 '3D CBCA(COCA)HA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 1 18 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17144 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 17144 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 17144 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17144 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17144 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 17144 _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' . . . 17144 1 2 '2D 1H-13C HSQC' . . . 17144 1 3 '2D 1H-1H NOESY' . . . 17144 1 4 '2D DQF-COSY' . . . 17144 1 5 '3D CBCA(CO)NH' . . . 17144 1 6 '3D HNCACB' . . . 17144 1 7 '3D HBHA(CO)NH' . . . 17144 1 8 '3D HCCH-TOCSY' . . . 17144 1 9 '3D 1H-15N NOESY' . . . 17144 1 10 '3D 1H-13C NOESY' . . . 17144 1 11 '3D HNHA' . . . 17144 1 12 '3D C(CO)NH' . . . 17144 1 13 '2D 1H-13C HSQC' . . . 17144 1 14 '4D 1H-13C HMQC-NOESY-HMQC' . . . 17144 1 15 '2D HBCBCGCDHD-ARO' . . . 17144 1 16 '2D HBCBCGCDCEHE-ARO' . . . 17144 1 17 '3D CBCA(COCA)HA' . . . 17144 1 18 '3D HNCO' . . . 17144 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 ALA HA H 1 4.05 0.02 . 1 . . . . 1 ALA HA . 17144 1 2 . 1 1 1 1 ALA HB1 H 1 1.34 0.02 . 1 . . . . 1 ALA HB . 17144 1 3 . 1 1 1 1 ALA HB2 H 1 1.34 0.02 . 1 . . . . 1 ALA HB . 17144 1 4 . 1 1 1 1 ALA HB3 H 1 1.34 0.02 . 1 . . . . 1 ALA HB . 17144 1 5 . 1 1 1 1 ALA C C 13 172.4 0.2 . 1 . . . . 1 ALA C . 17144 1 6 . 1 1 1 1 ALA CA C 13 51.8 0.2 . 1 . . . . 1 ALA CA . 17144 1 7 . 1 1 1 1 ALA CB C 13 19.1 0.2 . 1 . . . . 1 ALA CB . 17144 1 8 . 1 1 2 2 ASN H H 1 8.68 0.02 . 1 . . . . 2 ASN H . 17144 1 9 . 1 1 2 2 ASN HA H 1 4.79 0.02 . 1 . . . . 2 ASN HA . 17144 1 10 . 1 1 2 2 ASN HB2 H 1 2.49 0.02 . 2 . . . . 2 ASN HB2 . 17144 1 11 . 1 1 2 2 ASN HB3 H 1 2.95 0.02 . 2 . . . . 2 ASN HB3 . 17144 1 12 . 1 1 2 2 ASN HD21 H 1 6.87 0.02 . 2 . . . . 2 ASN HD21 . 17144 1 13 . 1 1 2 2 ASN HD22 H 1 7.67 0.02 . 2 . . . . 2 ASN HD22 . 17144 1 14 . 1 1 2 2 ASN C C 13 174.8 0.2 . 1 . . . . 2 ASN C . 17144 1 15 . 1 1 2 2 ASN CA C 13 51.9 0.2 . 1 . . . . 2 ASN CA . 17144 1 16 . 1 1 2 2 ASN CB C 13 39.4 0.2 . 1 . . . . 2 ASN CB . 17144 1 17 . 1 1 2 2 ASN CG C 13 177.3 0.2 . 1 . . . . 2 ASN CG . 17144 1 18 . 1 1 2 2 ASN N N 15 120.3 0.2 . 1 . . . . 2 ASN N . 17144 1 19 . 1 1 2 2 ASN ND2 N 15 112.7 0.2 . 1 . . . . 2 ASN ND2 . 17144 1 20 . 1 1 3 3 VAL H H 1 8.59 0.02 . 1 . . . . 3 VAL H . 17144 1 21 . 1 1 3 3 VAL HA H 1 3.34 0.02 . 1 . . . . 3 VAL HA . 17144 1 22 . 1 1 3 3 VAL HB H 1 1.94 0.02 . 1 . . . . 3 VAL HB . 17144 1 23 . 1 1 3 3 VAL HG11 H 1 0.93 0.02 . 1 . . . . 3 VAL HG1 . 17144 1 24 . 1 1 3 3 VAL HG12 H 1 0.93 0.02 . 1 . . . . 3 VAL HG1 . 17144 1 25 . 1 1 3 3 VAL HG13 H 1 0.93 0.02 . 1 . . . . 3 VAL HG1 . 17144 1 26 . 1 1 3 3 VAL HG21 H 1 0.84 0.02 . 1 . . . . 3 VAL HG2 . 17144 1 27 . 1 1 3 3 VAL HG22 H 1 0.84 0.02 . 1 . . . . 3 VAL HG2 . 17144 1 28 . 1 1 3 3 VAL HG23 H 1 0.84 0.02 . 1 . . . . 3 VAL HG2 . 17144 1 29 . 1 1 3 3 VAL C C 13 176.8 0.2 . 1 . . . . 3 VAL C . 17144 1 30 . 1 1 3 3 VAL CA C 13 66.8 0.2 . 1 . . . . 3 VAL CA . 17144 1 31 . 1 1 3 3 VAL CB C 13 31.8 0.2 . 1 . . . . 3 VAL CB . 17144 1 32 . 1 1 3 3 VAL CG1 C 13 21.7 0.2 . 1 . . . . 3 VAL CG1 . 17144 1 33 . 1 1 3 3 VAL CG2 C 13 23.0 0.2 . 1 . . . . 3 VAL CG2 . 17144 1 34 . 1 1 3 3 VAL N N 15 125.7 0.2 . 1 . . . . 3 VAL N . 17144 1 35 . 1 1 4 4 ALA H H 1 8.16 0.02 . 1 . . . . 4 ALA H . 17144 1 36 . 1 1 4 4 ALA HA H 1 3.99 0.02 . 1 . . . . 4 ALA HA . 17144 1 37 . 1 1 4 4 ALA HB1 H 1 1.40 0.02 . 1 . . . . 4 ALA HB . 17144 1 38 . 1 1 4 4 ALA HB2 H 1 1.40 0.02 . 1 . . . . 4 ALA HB . 17144 1 39 . 1 1 4 4 ALA HB3 H 1 1.40 0.02 . 1 . . . . 4 ALA HB . 17144 1 40 . 1 1 4 4 ALA C C 13 181.2 0.2 . 1 . . . . 4 ALA C . 17144 1 41 . 1 1 4 4 ALA CA C 13 55.2 0.2 . 1 . . . . 4 ALA CA . 17144 1 42 . 1 1 4 4 ALA CB C 13 17.6 0.2 . 1 . . . . 4 ALA CB . 17144 1 43 . 1 1 4 4 ALA N N 15 122.9 0.2 . 1 . . . . 4 ALA N . 17144 1 44 . 1 1 5 5 HIS H H 1 8.00 0.02 . 1 . . . . 5 HIS H . 17144 1 45 . 1 1 5 5 HIS HA H 1 4.38 0.02 . 1 . . . . 5 HIS HA . 17144 1 46 . 1 1 5 5 HIS HB2 H 1 2.94 0.02 . 2 . . . . 5 HIS HB2 . 17144 1 47 . 1 1 5 5 HIS HB3 H 1 3.07 0.02 . 2 . . . . 5 HIS HB3 . 17144 1 48 . 1 1 5 5 HIS HD2 H 1 7.31 0.02 . 1 . . . . 5 HIS HD2 . 17144 1 49 . 1 1 5 5 HIS HE1 H 1 8.67 0.02 . 1 . . . . 5 HIS HE1 . 17144 1 50 . 1 1 5 5 HIS C C 13 176.8 0.2 . 1 . . . . 5 HIS C . 17144 1 51 . 1 1 5 5 HIS CA C 13 57.8 0.2 . 1 . . . . 5 HIS CA . 17144 1 52 . 1 1 5 5 HIS CB C 13 27.9 0.2 . 1 . . . . 5 HIS CB . 17144 1 53 . 1 1 5 5 HIS CD2 C 13 120.0 0.2 . 1 . . . . 5 HIS CD2 . 17144 1 54 . 1 1 5 5 HIS CE1 C 13 135.4 0.2 . 1 . . . . 5 HIS CE1 . 17144 1 55 . 1 1 5 5 HIS N N 15 119.2 0.2 . 1 . . . . 5 HIS N . 17144 1 56 . 1 1 6 6 GLY H H 1 8.20 0.02 . 1 . . . . 6 GLY H . 17144 1 57 . 1 1 6 6 GLY HA2 H 1 2.95 0.02 . 2 . . . . 6 GLY HA2 . 17144 1 58 . 1 1 6 6 GLY HA3 H 1 3.61 0.02 . 2 . . . . 6 GLY HA3 . 17144 1 59 . 1 1 6 6 GLY C C 13 174.1 0.2 . 1 . . . . 6 GLY C . 17144 1 60 . 1 1 6 6 GLY CA C 13 46.4 0.2 . 1 . . . . 6 GLY CA . 17144 1 61 . 1 1 6 6 GLY N N 15 107.5 0.2 . 1 . . . . 6 GLY N . 17144 1 62 . 1 1 7 7 LYS H H 1 8.25 0.02 . 1 . . . . 7 LYS H . 17144 1 63 . 1 1 7 7 LYS HA H 1 2.41 0.02 . 1 . . . . 7 LYS HA . 17144 1 64 . 1 1 7 7 LYS HB2 H 1 0.97 0.02 . 2 . . . . 7 LYS HB2 . 17144 1 65 . 1 1 7 7 LYS HB3 H 1 1.54 0.02 . 2 . . . . 7 LYS HB3 . 17144 1 66 . 1 1 7 7 LYS HD2 H 1 1.45 0.02 . 2 . . . . 7 LYS HD2 . 17144 1 67 . 1 1 7 7 LYS HD3 H 1 1.50 0.02 . 2 . . . . 7 LYS HD3 . 17144 1 68 . 1 1 7 7 LYS HE2 H 1 2.87 0.02 . 2 . . . . 7 LYS HE2 . 17144 1 69 . 1 1 7 7 LYS HE3 H 1 2.89 0.02 . 2 . . . . 7 LYS HE3 . 17144 1 70 . 1 1 7 7 LYS HG2 H 1 0.94 0.02 . 2 . . . . 7 LYS HG2 . 17144 1 71 . 1 1 7 7 LYS HG3 H 1 0.66 0.02 . 2 . . . . 7 LYS HG3 . 17144 1 72 . 1 1 7 7 LYS C C 13 177.7 0.2 . 1 . . . . 7 LYS C . 17144 1 73 . 1 1 7 7 LYS CA C 13 59.2 0.2 . 1 . . . . 7 LYS CA . 17144 1 74 . 1 1 7 7 LYS CB C 13 32.2 0.2 . 1 . . . . 7 LYS CB . 17144 1 75 . 1 1 7 7 LYS CD C 13 29.6 0.2 . 1 . . . . 7 LYS CD . 17144 1 76 . 1 1 7 7 LYS CE C 13 42.3 0.2 . 1 . . . . 7 LYS CE . 17144 1 77 . 1 1 7 7 LYS CG C 13 24.6 0.2 . 1 . . . . 7 LYS CG . 17144 1 78 . 1 1 7 7 LYS N N 15 123.1 0.2 . 1 . . . . 7 LYS N . 17144 1 79 . 1 1 8 8 ALA H H 1 7.32 0.02 . 1 . . . . 8 ALA H . 17144 1 80 . 1 1 8 8 ALA HA H 1 3.98 0.02 . 1 . . . . 8 ALA HA . 17144 1 81 . 1 1 8 8 ALA HB1 H 1 1.36 0.02 . 1 . . . . 8 ALA HB . 17144 1 82 . 1 1 8 8 ALA HB2 H 1 1.36 0.02 . 1 . . . . 8 ALA HB . 17144 1 83 . 1 1 8 8 ALA HB3 H 1 1.36 0.02 . 1 . . . . 8 ALA HB . 17144 1 84 . 1 1 8 8 ALA C C 13 181.9 0.2 . 1 . . . . 8 ALA C . 17144 1 85 . 1 1 8 8 ALA CA C 13 55.1 0.2 . 1 . . . . 8 ALA CA . 17144 1 86 . 1 1 8 8 ALA CB C 13 17.6 0.2 . 1 . . . . 8 ALA CB . 17144 1 87 . 1 1 8 8 ALA N N 15 122.3 0.2 . 1 . . . . 8 ALA N . 17144 1 88 . 1 1 9 9 LEU H H 1 8.13 0.02 . 1 . . . . 9 LEU H . 17144 1 89 . 1 1 9 9 LEU HA H 1 3.66 0.02 . 1 . . . . 9 LEU HA . 17144 1 90 . 1 1 9 9 LEU HB2 H 1 0.35 0.02 . 2 . . . . 9 LEU HB2 . 17144 1 91 . 1 1 9 9 LEU HB3 H 1 1.41 0.02 . 2 . . . . 9 LEU HB3 . 17144 1 92 . 1 1 9 9 LEU HD11 H 1 0.19 0.02 . 1 . . . . 9 LEU HD1 . 17144 1 93 . 1 1 9 9 LEU HD12 H 1 0.19 0.02 . 1 . . . . 9 LEU HD1 . 17144 1 94 . 1 1 9 9 LEU HD13 H 1 0.19 0.02 . 1 . . . . 9 LEU HD1 . 17144 1 95 . 1 1 9 9 LEU HD21 H 1 0.42 0.02 . 1 . . . . 9 LEU HD2 . 17144 1 96 . 1 1 9 9 LEU HD22 H 1 0.42 0.02 . 1 . . . . 9 LEU HD2 . 17144 1 97 . 1 1 9 9 LEU HD23 H 1 0.42 0.02 . 1 . . . . 9 LEU HD2 . 17144 1 98 . 1 1 9 9 LEU HG H 1 0.77 0.02 . 1 . . . . 9 LEU HG . 17144 1 99 . 1 1 9 9 LEU C C 13 178.1 0.2 . 1 . . . . 9 LEU C . 17144 1 100 . 1 1 9 9 LEU CA C 13 57.2 0.2 . 1 . . . . 9 LEU CA . 17144 1 101 . 1 1 9 9 LEU CB C 13 42.8 0.2 . 1 . . . . 9 LEU CB . 17144 1 102 . 1 1 9 9 LEU CD1 C 13 27.0 0.2 . 1 . . . . 9 LEU CD1 . 17144 1 103 . 1 1 9 9 LEU CD2 C 13 22.2 0.2 . 1 . . . . 9 LEU CD2 . 17144 1 104 . 1 1 9 9 LEU CG C 13 26.2 0.2 . 1 . . . . 9 LEU CG . 17144 1 105 . 1 1 9 9 LEU N N 15 120.4 0.2 . 1 . . . . 9 LEU N . 17144 1 106 . 1 1 10 10 PHE H H 1 8.31 0.02 . 1 . . . . 10 PHE H . 17144 1 107 . 1 1 10 10 PHE HA H 1 3.31 0.02 . 1 . . . . 10 PHE HA . 17144 1 108 . 1 1 10 10 PHE HB2 H 1 2.43 0.02 . 2 . . . . 10 PHE HB2 . 17144 1 109 . 1 1 10 10 PHE HB3 H 1 3.08 0.02 . 2 . . . . 10 PHE HB3 . 17144 1 110 . 1 1 10 10 PHE C C 13 178.9 0.2 . 1 . . . . 10 PHE C . 17144 1 111 . 1 1 10 10 PHE CA C 13 61.2 0.2 . 1 . . . . 10 PHE CA . 17144 1 112 . 1 1 10 10 PHE CB C 13 39.8 0.2 . 1 . . . . 10 PHE CB . 17144 1 113 . 1 1 10 10 PHE N N 15 120.5 0.2 . 1 . . . . 10 PHE N . 17144 1 114 . 1 1 11 11 GLN H H 1 8.72 0.02 . 1 . . . . 11 GLN H . 17144 1 115 . 1 1 11 11 GLN HA H 1 4.15 0.02 . 1 . . . . 11 GLN HA . 17144 1 116 . 1 1 11 11 GLN HB2 H 1 2.15 0.02 . 2 . . . . 11 GLN HB2 . 17144 1 117 . 1 1 11 11 GLN HB3 H 1 2.24 0.02 . 2 . . . . 11 GLN HB3 . 17144 1 118 . 1 1 11 11 GLN HE21 H 1 7.10 0.02 . 2 . . . . 11 GLN HE21 . 17144 1 119 . 1 1 11 11 GLN HE22 H 1 7.55 0.02 . 2 . . . . 11 GLN HE22 . 17144 1 120 . 1 1 11 11 GLN HG2 H 1 2.59 0.02 . 2 . . . . 11 GLN HG2 . 17144 1 121 . 1 1 11 11 GLN HG3 H 1 2.67 0.02 . 2 . . . . 11 GLN HG3 . 17144 1 122 . 1 1 11 11 GLN C C 13 177.3 0.2 . 1 . . . . 11 GLN C . 17144 1 123 . 1 1 11 11 GLN CA C 13 58.8 0.2 . 1 . . . . 11 GLN CA . 17144 1 124 . 1 1 11 11 GLN CB C 13 28.0 0.2 . 1 . . . . 11 GLN CB . 17144 1 125 . 1 1 11 11 GLN CD C 13 180.0 0.2 . 1 . . . . 11 GLN CD . 17144 1 126 . 1 1 11 11 GLN CG C 13 34.3 0.2 . 1 . . . . 11 GLN CG . 17144 1 127 . 1 1 11 11 GLN N N 15 120.7 0.2 . 1 . . . . 11 GLN N . 17144 1 128 . 1 1 11 11 GLN NE2 N 15 111.8 0.2 . 1 . . . . 11 GLN NE2 . 17144 1 129 . 1 1 12 12 ALA H H 1 7.35 0.02 . 1 . . . . 12 ALA H . 17144 1 130 . 1 1 12 12 ALA HA H 1 4.31 0.02 . 1 . . . . 12 ALA HA . 17144 1 131 . 1 1 12 12 ALA HB1 H 1 1.43 0.02 . 1 . . . . 12 ALA HB . 17144 1 132 . 1 1 12 12 ALA HB2 H 1 1.43 0.02 . 1 . . . . 12 ALA HB . 17144 1 133 . 1 1 12 12 ALA HB3 H 1 1.43 0.02 . 1 . . . . 12 ALA HB . 17144 1 134 . 1 1 12 12 ALA C C 13 179.7 0.2 . 1 . . . . 12 ALA C . 17144 1 135 . 1 1 12 12 ALA CA C 13 54.2 0.2 . 1 . . . . 12 ALA CA . 17144 1 136 . 1 1 12 12 ALA CB C 13 19.8 0.2 . 1 . . . . 12 ALA CB . 17144 1 137 . 1 1 12 12 ALA N N 15 118.6 0.2 . 1 . . . . 12 ALA N . 17144 1 138 . 1 1 13 13 GLN H H 1 8.18 0.02 . 1 . . . . 13 GLN H . 17144 1 139 . 1 1 13 13 GLN HA H 1 4.30 0.02 . 1 . . . . 13 GLN HA . 17144 1 140 . 1 1 13 13 GLN HB2 H 1 1.09 0.02 . 2 . . . . 13 GLN HB2 . 17144 1 141 . 1 1 13 13 GLN HB3 H 1 1.46 0.02 . 2 . . . . 13 GLN HB3 . 17144 1 142 . 1 1 13 13 GLN HE21 H 1 6.88 0.02 . 2 . . . . 13 GLN HE21 . 17144 1 143 . 1 1 13 13 GLN HE22 H 1 7.25 0.02 . 2 . . . . 13 GLN HE22 . 17144 1 144 . 1 1 13 13 GLN HG2 H 1 1.94 0.02 . 2 . . . . 13 GLN HG2 . 17144 1 145 . 1 1 13 13 GLN HG3 H 1 2.01 0.02 . 2 . . . . 13 GLN HG3 . 17144 1 146 . 1 1 13 13 GLN C C 13 176.5 0.2 . 1 . . . . 13 GLN C . 17144 1 147 . 1 1 13 13 GLN CA C 13 56.6 0.2 . 1 . . . . 13 GLN CA . 17144 1 148 . 1 1 13 13 GLN CB C 13 30.9 0.2 . 1 . . . . 13 GLN CB . 17144 1 149 . 1 1 13 13 GLN CD C 13 178.9 0.2 . 1 . . . . 13 GLN CD . 17144 1 150 . 1 1 13 13 GLN CG C 13 33.9 0.2 . 1 . . . . 13 GLN CG . 17144 1 151 . 1 1 13 13 GLN N N 15 111.6 0.2 . 1 . . . . 13 GLN N . 17144 1 152 . 1 1 13 13 GLN NE2 N 15 114.0 0.2 . 1 . . . . 13 GLN NE2 . 17144 1 153 . 1 1 14 14 CYS H H 1 7.99 0.02 . 1 . . . . 14 CYS H . 17144 1 154 . 1 1 14 14 CYS HA H 1 4.21 0.02 . 1 . . . . 14 CYS HA . 17144 1 155 . 1 1 14 14 CYS HB2 H 1 0.53 0.02 . 2 . . . . 14 CYS HB2 . 17144 1 156 . 1 1 14 14 CYS HB3 H 1 1.02 0.02 . 2 . . . . 14 CYS HB3 . 17144 1 157 . 1 1 14 14 CYS C C 13 177.9 0.2 . 1 . . . . 14 CYS C . 17144 1 158 . 1 1 14 14 CYS CA C 13 54.6 0.2 . 1 . . . . 14 CYS CA . 17144 1 159 . 1 1 14 14 CYS CB C 13 35.4 0.2 . 1 . . . . 14 CYS CB . 17144 1 160 . 1 1 14 14 CYS N N 15 115.7 0.2 . 1 . . . . 14 CYS N . 17144 1 161 . 1 1 15 15 ALA H H 1 7.73 0.02 . 1 . . . . 15 ALA H . 17144 1 162 . 1 1 15 15 ALA HA H 1 5.89 0.02 . 1 . . . . 15 ALA HA . 17144 1 163 . 1 1 15 15 ALA HB1 H 1 2.16 0.02 . 1 . . . . 15 ALA HB . 17144 1 164 . 1 1 15 15 ALA HB2 H 1 2.16 0.02 . 1 . . . . 15 ALA HB . 17144 1 165 . 1 1 15 15 ALA HB3 H 1 2.16 0.02 . 1 . . . . 15 ALA HB . 17144 1 166 . 1 1 15 15 ALA C C 13 178.6 0.2 . 1 . . . . 15 ALA C . 17144 1 167 . 1 1 15 15 ALA CA C 13 55.3 0.2 . 1 . . . . 15 ALA CA . 17144 1 168 . 1 1 15 15 ALA CB C 13 20.3 0.2 . 1 . . . . 15 ALA CB . 17144 1 169 . 1 1 15 15 ALA N N 15 122.2 0.2 . 1 . . . . 15 ALA N . 17144 1 170 . 1 1 16 16 ALA H H 1 9.37 0.02 . 1 . . . . 16 ALA H . 17144 1 171 . 1 1 16 16 ALA HA H 1 4.81 0.02 . 1 . . . . 16 ALA HA . 17144 1 172 . 1 1 16 16 ALA HB1 H 1 1.96 0.02 . 1 . . . . 16 ALA HB . 17144 1 173 . 1 1 16 16 ALA HB2 H 1 1.96 0.02 . 1 . . . . 16 ALA HB . 17144 1 174 . 1 1 16 16 ALA HB3 H 1 1.96 0.02 . 1 . . . . 16 ALA HB . 17144 1 175 . 1 1 16 16 ALA C C 13 180.2 0.2 . 1 . . . . 16 ALA C . 17144 1 176 . 1 1 16 16 ALA CA C 13 55.5 0.2 . 1 . . . . 16 ALA CA . 17144 1 177 . 1 1 16 16 ALA CB C 13 18.8 0.2 . 1 . . . . 16 ALA CB . 17144 1 178 . 1 1 16 16 ALA N N 15 120.0 0.2 . 1 . . . . 16 ALA N . 17144 1 179 . 1 1 17 17 CYS H H 1 9.48 0.02 . 1 . . . . 17 CYS H . 17144 1 180 . 1 1 17 17 CYS HA H 1 6.60 0.02 . 1 . . . . 17 CYS HA . 17144 1 181 . 1 1 17 17 CYS HB2 H 1 3.56 0.02 . 2 . . . . 17 CYS HB2 . 17144 1 182 . 1 1 17 17 CYS HB3 H 1 9.24 0.02 . 2 . . . . 17 CYS HB3 . 17144 1 183 . 1 1 17 17 CYS C C 13 176.1 0.2 . 1 . . . . 17 CYS C . 17144 1 184 . 1 1 17 17 CYS CA C 13 59.5 0.2 . 1 . . . . 17 CYS CA . 17144 1 185 . 1 1 17 17 CYS CB C 13 36.8 0.2 . 1 . . . . 17 CYS CB . 17144 1 186 . 1 1 17 17 CYS N N 15 111.5 0.2 . 1 . . . . 17 CYS N . 17144 1 187 . 1 1 18 18 HIS H H 1 11.23 0.02 . 1 . . . . 18 HIS H . 17144 1 188 . 1 1 18 18 HIS HA H 1 8.97 0.02 . 1 . . . . 18 HIS HA . 17144 1 189 . 1 1 18 18 HIS HB2 H 1 8.18 0.02 . 2 . . . . 18 HIS HB2 . 17144 1 190 . 1 1 18 18 HIS HB3 H 1 17.20 0.02 . 2 . . . . 18 HIS HB3 . 17144 1 191 . 1 1 18 18 HIS C C 13 176.2 0.2 . 1 . . . . 18 HIS C . 17144 1 192 . 1 1 18 18 HIS CA C 13 77.9 0.2 . 1 . . . . 18 HIS CA . 17144 1 193 . 1 1 18 18 HIS CB C 13 22.2 0.2 . 1 . . . . 18 HIS CB . 17144 1 194 . 1 1 18 18 HIS N N 15 118.0 0.2 . 1 . . . . 18 HIS N . 17144 1 195 . 1 1 19 19 SER H H 1 10.49 0.02 . 1 . . . . 19 SER H . 17144 1 196 . 1 1 19 19 SER HA H 1 5.82 0.02 . 1 . . . . 19 SER HA . 17144 1 197 . 1 1 19 19 SER HB2 H 1 4.77 0.02 . 2 . . . . 19 SER HB2 . 17144 1 198 . 1 1 19 19 SER HB3 H 1 4.82 0.02 . 2 . . . . 19 SER HB3 . 17144 1 199 . 1 1 19 19 SER C C 13 176.1 0.2 . 1 . . . . 19 SER C . 17144 1 200 . 1 1 19 19 SER CA C 13 57.8 0.2 . 1 . . . . 19 SER CA . 17144 1 201 . 1 1 19 19 SER CB C 13 64.8 0.2 . 1 . . . . 19 SER CB . 17144 1 202 . 1 1 19 19 SER N N 15 120.3 0.2 . 1 . . . . 19 SER N . 17144 1 203 . 1 1 20 20 VAL H H 1 8.91 0.02 . 1 . . . . 20 VAL H . 17144 1 204 . 1 1 20 20 VAL HA H 1 4.87 0.02 . 1 . . . . 20 VAL HA . 17144 1 205 . 1 1 20 20 VAL HB H 1 2.59 0.02 . 1 . . . . 20 VAL HB . 17144 1 206 . 1 1 20 20 VAL HG11 H 1 1.06 0.02 . 1 . . . . 20 VAL HG1 . 17144 1 207 . 1 1 20 20 VAL HG12 H 1 1.06 0.02 . 1 . . . . 20 VAL HG1 . 17144 1 208 . 1 1 20 20 VAL HG13 H 1 1.06 0.02 . 1 . . . . 20 VAL HG1 . 17144 1 209 . 1 1 20 20 VAL HG21 H 1 1.07 0.02 . 1 . . . . 20 VAL HG2 . 17144 1 210 . 1 1 20 20 VAL HG22 H 1 1.07 0.02 . 1 . . . . 20 VAL HG2 . 17144 1 211 . 1 1 20 20 VAL HG23 H 1 1.07 0.02 . 1 . . . . 20 VAL HG2 . 17144 1 212 . 1 1 20 20 VAL C C 13 175.6 0.2 . 1 . . . . 20 VAL C . 17144 1 213 . 1 1 20 20 VAL CA C 13 61.5 0.2 . 1 . . . . 20 VAL CA . 17144 1 214 . 1 1 20 20 VAL CB C 13 31.0 0.2 . 1 . . . . 20 VAL CB . 17144 1 215 . 1 1 20 20 VAL CG1 C 13 17.6 0.2 . 1 . . . . 20 VAL CG1 . 17144 1 216 . 1 1 20 20 VAL CG2 C 13 23.1 0.2 . 1 . . . . 20 VAL CG2 . 17144 1 217 . 1 1 20 20 VAL N N 15 116.7 0.2 . 1 . . . . 20 VAL N . 17144 1 218 . 1 1 21 21 SER H H 1 9.27 0.02 . 1 . . . . 21 SER H . 17144 1 219 . 1 1 21 21 SER HA H 1 5.04 0.02 . 1 . . . . 21 SER HA . 17144 1 220 . 1 1 21 21 SER HB2 H 1 3.90 0.02 . 2 . . . . 21 SER HB2 . 17144 1 221 . 1 1 21 21 SER HB3 H 1 4.07 0.02 . 2 . . . . 21 SER HB3 . 17144 1 222 . 1 1 21 21 SER C C 13 174.8 0.2 . 1 . . . . 21 SER C . 17144 1 223 . 1 1 21 21 SER CA C 13 56.7 0.2 . 1 . . . . 21 SER CA . 17144 1 224 . 1 1 21 21 SER CB C 13 63.0 0.2 . 1 . . . . 21 SER CB . 17144 1 225 . 1 1 21 21 SER N N 15 120.2 0.2 . 1 . . . . 21 SER N . 17144 1 226 . 1 1 22 22 PRO HA H 1 4.37 0.02 . 1 . . . . 22 PRO HA . 17144 1 227 . 1 1 22 22 PRO HB2 H 1 2.03 0.02 . 2 . . . . 22 PRO HB2 . 17144 1 228 . 1 1 22 22 PRO HB3 H 1 2.31 0.02 . 2 . . . . 22 PRO HB3 . 17144 1 229 . 1 1 22 22 PRO HD2 H 1 3.91 0.02 . 2 . . . . 22 PRO HD2 . 17144 1 230 . 1 1 22 22 PRO HD3 H 1 4.08 0.02 . 2 . . . . 22 PRO HD3 . 17144 1 231 . 1 1 22 22 PRO HG2 H 1 2.04 0.02 . 2 . . . . 22 PRO HG2 . 17144 1 232 . 1 1 22 22 PRO HG3 H 1 2.25 0.02 . 2 . . . . 22 PRO HG3 . 17144 1 233 . 1 1 22 22 PRO C C 13 177.9 0.2 . 1 . . . . 22 PRO C . 17144 1 234 . 1 1 22 22 PRO CA C 13 64.0 0.2 . 1 . . . . 22 PRO CA . 17144 1 235 . 1 1 22 22 PRO CB C 13 31.8 0.2 . 1 . . . . 22 PRO CB . 17144 1 236 . 1 1 22 22 PRO CD C 13 51.4 0.2 . 1 . . . . 22 PRO CD . 17144 1 237 . 1 1 22 22 PRO CG C 13 27.7 0.2 . 1 . . . . 22 PRO CG . 17144 1 238 . 1 1 23 23 GLY H H 1 9.43 0.02 . 1 . . . . 23 GLY H . 17144 1 239 . 1 1 23 23 GLY HA2 H 1 3.91 0.02 . 2 . . . . 23 GLY HA2 . 17144 1 240 . 1 1 23 23 GLY HA3 H 1 4.17 0.02 . 2 . . . . 23 GLY HA3 . 17144 1 241 . 1 1 23 23 GLY C C 13 173.6 0.2 . 1 . . . . 23 GLY C . 17144 1 242 . 1 1 23 23 GLY CA C 13 45.7 0.2 . 1 . . . . 23 GLY CA . 17144 1 243 . 1 1 23 23 GLY N N 15 111.5 0.2 . 1 . . . . 23 GLY N . 17144 1 244 . 1 1 24 24 GLN H H 1 7.22 0.02 . 1 . . . . 24 GLN H . 17144 1 245 . 1 1 24 24 GLN HA H 1 4.73 0.02 . 1 . . . . 24 GLN HA . 17144 1 246 . 1 1 24 24 GLN HB2 H 1 2.26 0.02 . 2 . . . . 24 GLN HB2 . 17144 1 247 . 1 1 24 24 GLN HB3 H 1 2.55 0.02 . 2 . . . . 24 GLN HB3 . 17144 1 248 . 1 1 24 24 GLN HE21 H 1 7.15 0.02 . 2 . . . . 24 GLN HE21 . 17144 1 249 . 1 1 24 24 GLN HE22 H 1 7.81 0.02 . 2 . . . . 24 GLN HE22 . 17144 1 250 . 1 1 24 24 GLN HG2 H 1 2.51 0.02 . 2 . . . . 24 GLN HG2 . 17144 1 251 . 1 1 24 24 GLN HG3 H 1 2.57 0.02 . 2 . . . . 24 GLN HG3 . 17144 1 252 . 1 1 24 24 GLN C C 13 174.0 0.2 . 1 . . . . 24 GLN C . 17144 1 253 . 1 1 24 24 GLN CA C 13 55.0 0.2 . 1 . . . . 24 GLN CA . 17144 1 254 . 1 1 24 24 GLN CB C 13 27.8 0.2 . 1 . . . . 24 GLN CB . 17144 1 255 . 1 1 24 24 GLN CD C 13 180.5 0.2 . 1 . . . . 24 GLN CD . 17144 1 256 . 1 1 24 24 GLN CG C 13 33.7 0.2 . 1 . . . . 24 GLN CG . 17144 1 257 . 1 1 24 24 GLN N N 15 118.7 0.2 . 1 . . . . 24 GLN N . 17144 1 258 . 1 1 24 24 GLN NE2 N 15 113.5 0.2 . 1 . . . . 24 GLN NE2 . 17144 1 259 . 1 1 25 25 ASN H H 1 8.83 0.02 . 1 . . . . 25 ASN H . 17144 1 260 . 1 1 25 25 ASN HA H 1 5.11 0.02 . 1 . . . . 25 ASN HA . 17144 1 261 . 1 1 25 25 ASN HB2 H 1 2.61 0.02 . 2 . . . . 25 ASN HB2 . 17144 1 262 . 1 1 25 25 ASN HB3 H 1 2.88 0.02 . 2 . . . . 25 ASN HB3 . 17144 1 263 . 1 1 25 25 ASN HD21 H 1 6.49 0.02 . 2 . . . . 25 ASN HD21 . 17144 1 264 . 1 1 25 25 ASN HD22 H 1 7.60 0.02 . 2 . . . . 25 ASN HD22 . 17144 1 265 . 1 1 25 25 ASN C C 13 174.4 0.2 . 1 . . . . 25 ASN C . 17144 1 266 . 1 1 25 25 ASN CA C 13 53.1 0.2 . 1 . . . . 25 ASN CA . 17144 1 267 . 1 1 25 25 ASN CB C 13 41.2 0.2 . 1 . . . . 25 ASN CB . 17144 1 268 . 1 1 25 25 ASN CG C 13 174.3 0.2 . 1 . . . . 25 ASN CG . 17144 1 269 . 1 1 25 25 ASN N N 15 126.0 0.2 . 1 . . . . 25 ASN N . 17144 1 270 . 1 1 25 25 ASN ND2 N 15 113.0 0.2 . 1 . . . . 25 ASN ND2 . 17144 1 271 . 1 1 26 26 GLY H H 1 7.95 0.02 . 1 . . . . 26 GLY H . 17144 1 272 . 1 1 26 26 GLY HA2 H 1 3.96 0.02 . 2 . . . . 26 GLY HA2 . 17144 1 273 . 1 1 26 26 GLY HA3 H 1 4.46 0.02 . 2 . . . . 26 GLY HA3 . 17144 1 274 . 1 1 26 26 GLY C C 13 173.9 0.2 . 1 . . . . 26 GLY C . 17144 1 275 . 1 1 26 26 GLY CA C 13 45.7 0.2 . 1 . . . . 26 GLY CA . 17144 1 276 . 1 1 26 26 GLY N N 15 111.6 0.2 . 1 . . . . 26 GLY N . 17144 1 277 . 1 1 27 27 ILE H H 1 9.50 0.02 . 1 . . . . 27 ILE H . 17144 1 278 . 1 1 27 27 ILE HA H 1 3.28 0.02 . 1 . . . . 27 ILE HA . 17144 1 279 . 1 1 27 27 ILE HB H 1 1.72 0.02 . 1 . . . . 27 ILE HB . 17144 1 280 . 1 1 27 27 ILE HD11 H 1 1.01 0.02 . 1 . . . . 27 ILE HD1 . 17144 1 281 . 1 1 27 27 ILE HD12 H 1 1.01 0.02 . 1 . . . . 27 ILE HD1 . 17144 1 282 . 1 1 27 27 ILE HD13 H 1 1.01 0.02 . 1 . . . . 27 ILE HD1 . 17144 1 283 . 1 1 27 27 ILE HG12 H 1 1.11 0.02 . 2 . . . . 27 ILE HG12 . 17144 1 284 . 1 1 27 27 ILE HG13 H 1 1.75 0.02 . 2 . . . . 27 ILE HG13 . 17144 1 285 . 1 1 27 27 ILE HG21 H 1 0.22 0.02 . 1 . . . . 27 ILE HG2 . 17144 1 286 . 1 1 27 27 ILE HG22 H 1 0.22 0.02 . 1 . . . . 27 ILE HG2 . 17144 1 287 . 1 1 27 27 ILE HG23 H 1 0.22 0.02 . 1 . . . . 27 ILE HG2 . 17144 1 288 . 1 1 27 27 ILE C C 13 175.6 0.2 . 1 . . . . 27 ILE C . 17144 1 289 . 1 1 27 27 ILE CA C 13 64.7 0.2 . 1 . . . . 27 ILE CA . 17144 1 290 . 1 1 27 27 ILE CB C 13 38.6 0.2 . 1 . . . . 27 ILE CB . 17144 1 291 . 1 1 27 27 ILE CD1 C 13 13.1 0.2 . 1 . . . . 27 ILE CD1 . 17144 1 292 . 1 1 27 27 ILE CG1 C 13 28.5 0.2 . 1 . . . . 27 ILE CG1 . 17144 1 293 . 1 1 27 27 ILE CG2 C 13 17.1 0.2 . 1 . . . . 27 ILE CG2 . 17144 1 294 . 1 1 27 27 ILE N N 15 131.6 0.2 . 1 . . . . 27 ILE N . 17144 1 295 . 1 1 28 28 GLY H H 1 7.98 0.02 . 1 . . . . 28 GLY H . 17144 1 296 . 1 1 28 28 GLY HA2 H 1 0.60 0.02 . 2 . . . . 28 GLY HA2 . 17144 1 297 . 1 1 28 28 GLY HA3 H 1 1.19 0.02 . 2 . . . . 28 GLY HA3 . 17144 1 298 . 1 1 28 28 GLY CA C 13 40.3 0.2 . 1 . . . . 28 GLY CA . 17144 1 299 . 1 1 28 28 GLY N N 15 100.7 0.2 . 1 . . . . 28 GLY N . 17144 1 300 . 1 1 29 29 PRO HA H 1 4.28 0.02 . 1 . . . . 29 PRO HA . 17144 1 301 . 1 1 29 29 PRO HB2 H 1 0.26 0.02 . 2 . . . . 29 PRO HB2 . 17144 1 302 . 1 1 29 29 PRO HB3 H 1 2.10 0.02 . 2 . . . . 29 PRO HB3 . 17144 1 303 . 1 1 29 29 PRO HD2 H 1 -1.41 0.02 . 2 . . . . 29 PRO HD2 . 17144 1 304 . 1 1 29 29 PRO HD3 H 1 -3.13 0.02 . 2 . . . . 29 PRO HD3 . 17144 1 305 . 1 1 29 29 PRO HG2 H 1 -0.54 0.02 . 2 . . . . 29 PRO HG2 . 17144 1 306 . 1 1 29 29 PRO HG3 H 1 0.27 0.02 . 2 . . . . 29 PRO HG3 . 17144 1 307 . 1 1 29 29 PRO C C 13 177.2 0.2 . 1 . . . . 29 PRO C . 17144 1 308 . 1 1 29 29 PRO CA C 13 60.5 0.2 . 1 . . . . 29 PRO CA . 17144 1 309 . 1 1 29 29 PRO CB C 13 30.8 0.2 . 1 . . . . 29 PRO CB . 17144 1 310 . 1 1 29 29 PRO CD C 13 46.0 0.2 . 1 . . . . 29 PRO CD . 17144 1 311 . 1 1 29 29 PRO CG C 13 25.1 0.2 . 1 . . . . 29 PRO CG . 17144 1 312 . 1 1 30 30 SER H H 1 8.60 0.02 . 1 . . . . 30 SER H . 17144 1 313 . 1 1 30 30 SER HA H 1 5.71 0.02 . 1 . . . . 30 SER HA . 17144 1 314 . 1 1 30 30 SER HB2 H 1 3.86 0.02 . 2 . . . . 30 SER HB2 . 17144 1 315 . 1 1 30 30 SER HB3 H 1 4.53 0.02 . 2 . . . . 30 SER HB3 . 17144 1 316 . 1 1 30 30 SER C C 13 177.4 0.2 . 1 . . . . 30 SER C . 17144 1 317 . 1 1 30 30 SER CA C 13 59.5 0.2 . 1 . . . . 30 SER CA . 17144 1 318 . 1 1 30 30 SER CB C 13 63.2 0.2 . 1 . . . . 30 SER CB . 17144 1 319 . 1 1 30 30 SER N N 15 116.2 0.2 . 1 . . . . 30 SER N . 17144 1 320 . 1 1 31 31 LEU H H 1 9.53 0.02 . 1 . . . . 31 LEU H . 17144 1 321 . 1 1 31 31 LEU HA H 1 4.97 0.02 . 1 . . . . 31 LEU HA . 17144 1 322 . 1 1 31 31 LEU HB2 H 1 1.75 0.02 . 2 . . . . 31 LEU HB2 . 17144 1 323 . 1 1 31 31 LEU HB3 H 1 1.93 0.02 . 2 . . . . 31 LEU HB3 . 17144 1 324 . 1 1 31 31 LEU HD11 H 1 0.63 0.02 . 1 . . . . 31 LEU HD1 . 17144 1 325 . 1 1 31 31 LEU HD12 H 1 0.63 0.02 . 1 . . . . 31 LEU HD1 . 17144 1 326 . 1 1 31 31 LEU HD13 H 1 0.63 0.02 . 1 . . . . 31 LEU HD1 . 17144 1 327 . 1 1 31 31 LEU HD21 H 1 -0.28 0.02 . 1 . . . . 31 LEU HD2 . 17144 1 328 . 1 1 31 31 LEU HD22 H 1 -0.28 0.02 . 1 . . . . 31 LEU HD2 . 17144 1 329 . 1 1 31 31 LEU HD23 H 1 -0.28 0.02 . 1 . . . . 31 LEU HD2 . 17144 1 330 . 1 1 31 31 LEU HG H 1 4.35 0.02 . 1 . . . . 31 LEU HG . 17144 1 331 . 1 1 31 31 LEU C C 13 175.3 0.2 . 1 . . . . 31 LEU C . 17144 1 332 . 1 1 31 31 LEU CA C 13 53.5 0.2 . 1 . . . . 31 LEU CA . 17144 1 333 . 1 1 31 31 LEU CB C 13 42.0 0.2 . 1 . . . . 31 LEU CB . 17144 1 334 . 1 1 31 31 LEU CD1 C 13 20.6 0.2 . 1 . . . . 31 LEU CD1 . 17144 1 335 . 1 1 31 31 LEU CD2 C 13 25.6 0.2 . 1 . . . . 31 LEU CD2 . 17144 1 336 . 1 1 31 31 LEU CG C 13 27.6 0.2 . 1 . . . . 31 LEU CG . 17144 1 337 . 1 1 31 31 LEU N N 15 125.5 0.2 . 1 . . . . 31 LEU N . 17144 1 338 . 1 1 32 32 ALA H H 1 8.11 0.02 . 1 . . . . 32 ALA H . 17144 1 339 . 1 1 32 32 ALA HA H 1 3.91 0.02 . 1 . . . . 32 ALA HA . 17144 1 340 . 1 1 32 32 ALA HB1 H 1 1.32 0.02 . 1 . . . . 32 ALA HB . 17144 1 341 . 1 1 32 32 ALA HB2 H 1 1.32 0.02 . 1 . . . . 32 ALA HB . 17144 1 342 . 1 1 32 32 ALA HB3 H 1 1.32 0.02 . 1 . . . . 32 ALA HB . 17144 1 343 . 1 1 32 32 ALA C C 13 179.4 0.2 . 1 . . . . 32 ALA C . 17144 1 344 . 1 1 32 32 ALA CA C 13 54.2 0.2 . 1 . . . . 32 ALA CA . 17144 1 345 . 1 1 32 32 ALA CB C 13 17.4 0.2 . 1 . . . . 32 ALA CB . 17144 1 346 . 1 1 32 32 ALA N N 15 122.7 0.2 . 1 . . . . 32 ALA N . 17144 1 347 . 1 1 33 33 GLY H H 1 7.86 0.02 . 1 . . . . 33 GLY H . 17144 1 348 . 1 1 33 33 GLY HA2 H 1 3.78 0.02 . 2 . . . . 33 GLY HA2 . 17144 1 349 . 1 1 33 33 GLY HA3 H 1 3.85 0.02 . 2 . . . . 33 GLY HA3 . 17144 1 350 . 1 1 33 33 GLY C C 13 174.1 0.2 . 1 . . . . 33 GLY C . 17144 1 351 . 1 1 33 33 GLY CA C 13 46.6 0.2 . 1 . . . . 33 GLY CA . 17144 1 352 . 1 1 33 33 GLY N N 15 112.2 0.2 . 1 . . . . 33 GLY N . 17144 1 353 . 1 1 34 34 VAL H H 1 7.35 0.02 . 1 . . . . 34 VAL H . 17144 1 354 . 1 1 34 34 VAL HA H 1 3.90 0.02 . 1 . . . . 34 VAL HA . 17144 1 355 . 1 1 34 34 VAL HB H 1 1.87 0.02 . 1 . . . . 34 VAL HB . 17144 1 356 . 1 1 34 34 VAL HG11 H 1 0.47 0.02 . 1 . . . . 34 VAL HG1 . 17144 1 357 . 1 1 34 34 VAL HG12 H 1 0.47 0.02 . 1 . . . . 34 VAL HG1 . 17144 1 358 . 1 1 34 34 VAL HG13 H 1 0.47 0.02 . 1 . . . . 34 VAL HG1 . 17144 1 359 . 1 1 34 34 VAL HG21 H 1 0.55 0.02 . 1 . . . . 34 VAL HG2 . 17144 1 360 . 1 1 34 34 VAL HG22 H 1 0.55 0.02 . 1 . . . . 34 VAL HG2 . 17144 1 361 . 1 1 34 34 VAL HG23 H 1 0.55 0.02 . 1 . . . . 34 VAL HG2 . 17144 1 362 . 1 1 34 34 VAL C C 13 174.5 0.2 . 1 . . . . 34 VAL C . 17144 1 363 . 1 1 34 34 VAL CA C 13 63.6 0.2 . 1 . . . . 34 VAL CA . 17144 1 364 . 1 1 34 34 VAL CB C 13 31.0 0.2 . 1 . . . . 34 VAL CB . 17144 1 365 . 1 1 34 34 VAL CG1 C 13 20.6 0.2 . 1 . . . . 34 VAL CG1 . 17144 1 366 . 1 1 34 34 VAL CG2 C 13 23.3 0.2 . 1 . . . . 34 VAL CG2 . 17144 1 367 . 1 1 34 34 VAL N N 15 118.9 0.2 . 1 . . . . 34 VAL N . 17144 1 368 . 1 1 35 35 TYR H H 1 8.38 0.02 . 1 . . . . 35 TYR H . 17144 1 369 . 1 1 35 35 TYR HA H 1 3.51 0.02 . 1 . . . . 35 TYR HA . 17144 1 370 . 1 1 35 35 TYR HB2 H 1 2.00 0.02 . 2 . . . . 35 TYR HB2 . 17144 1 371 . 1 1 35 35 TYR HB3 H 1 3.05 0.02 . 2 . . . . 35 TYR HB3 . 17144 1 372 . 1 1 35 35 TYR HD1 H 1 6.58 0.02 . 3 . . . . 35 TYR HD1 . 17144 1 373 . 1 1 35 35 TYR HE1 H 1 6.51 0.02 . 3 . . . . 35 TYR HE1 . 17144 1 374 . 1 1 35 35 TYR C C 13 176.0 0.2 . 1 . . . . 35 TYR C . 17144 1 375 . 1 1 35 35 TYR CA C 13 61.4 0.2 . 1 . . . . 35 TYR CA . 17144 1 376 . 1 1 35 35 TYR CB C 13 38.6 0.2 . 1 . . . . 35 TYR CB . 17144 1 377 . 1 1 35 35 TYR CD1 C 13 132.8 0.2 . 3 . . . . 35 TYR CD1 . 17144 1 378 . 1 1 35 35 TYR CE1 C 13 118.1 0.2 . 3 . . . . 35 TYR CE1 . 17144 1 379 . 1 1 35 35 TYR N N 15 121.8 0.2 . 1 . . . . 35 TYR N . 17144 1 380 . 1 1 36 36 GLY H H 1 8.27 0.02 . 1 . . . . 36 GLY H . 17144 1 381 . 1 1 36 36 GLY HA2 H 1 3.45 0.02 . 2 . . . . 36 GLY HA2 . 17144 1 382 . 1 1 36 36 GLY HA3 H 1 4.21 0.02 . 2 . . . . 36 GLY HA3 . 17144 1 383 . 1 1 36 36 GLY C C 13 173.3 0.2 . 1 . . . . 36 GLY C . 17144 1 384 . 1 1 36 36 GLY CA C 13 44.8 0.2 . 1 . . . . 36 GLY CA . 17144 1 385 . 1 1 36 36 GLY N N 15 120.1 0.2 . 1 . . . . 36 GLY N . 17144 1 386 . 1 1 37 37 ALA H H 1 8.11 0.02 . 1 . . . . 37 ALA H . 17144 1 387 . 1 1 37 37 ALA HA H 1 4.34 0.02 . 1 . . . . 37 ALA HA . 17144 1 388 . 1 1 37 37 ALA HB1 H 1 1.54 0.02 . 1 . . . . 37 ALA HB . 17144 1 389 . 1 1 37 37 ALA HB2 H 1 1.54 0.02 . 1 . . . . 37 ALA HB . 17144 1 390 . 1 1 37 37 ALA HB3 H 1 1.54 0.02 . 1 . . . . 37 ALA HB . 17144 1 391 . 1 1 37 37 ALA C C 13 177.2 0.2 . 1 . . . . 37 ALA C . 17144 1 392 . 1 1 37 37 ALA CA C 13 51.3 0.2 . 1 . . . . 37 ALA CA . 17144 1 393 . 1 1 37 37 ALA CB C 13 20.6 0.2 . 1 . . . . 37 ALA CB . 17144 1 394 . 1 1 37 37 ALA N N 15 124.4 0.2 . 1 . . . . 37 ALA N . 17144 1 395 . 1 1 38 38 LYS H H 1 8.07 0.02 . 1 . . . . 38 LYS H . 17144 1 396 . 1 1 38 38 LYS HA H 1 4.08 0.02 . 1 . . . . 38 LYS HA . 17144 1 397 . 1 1 38 38 LYS HB2 H 1 1.47 0.02 . 2 . . . . 38 LYS HB2 . 17144 1 398 . 1 1 38 38 LYS HB3 H 1 1.64 0.02 . 2 . . . . 38 LYS HB3 . 17144 1 399 . 1 1 38 38 LYS HD2 H 1 1.55 0.02 . 2 . . . . 38 LYS HD2 . 17144 1 400 . 1 1 38 38 LYS HD3 H 1 1.60 0.02 . 2 . . . . 38 LYS HD3 . 17144 1 401 . 1 1 38 38 LYS HE2 H 1 2.88 0.02 . 2 . . . . 38 LYS HE2 . 17144 1 402 . 1 1 38 38 LYS HE3 H 1 2.91 0.02 . 2 . . . . 38 LYS HE3 . 17144 1 403 . 1 1 38 38 LYS HG2 H 1 1.33 0.02 . 2 . . . . 38 LYS HG2 . 17144 1 404 . 1 1 38 38 LYS HG3 H 1 1.44 0.02 . 2 . . . . 38 LYS HG3 . 17144 1 405 . 1 1 38 38 LYS C C 13 175.7 0.2 . 1 . . . . 38 LYS C . 17144 1 406 . 1 1 38 38 LYS CA C 13 56.6 0.2 . 1 . . . . 38 LYS CA . 17144 1 407 . 1 1 38 38 LYS CB C 13 32.9 0.2 . 1 . . . . 38 LYS CB . 17144 1 408 . 1 1 38 38 LYS CD C 13 29.1 0.2 . 1 . . . . 38 LYS CD . 17144 1 409 . 1 1 38 38 LYS CE C 13 42.0 0.2 . 1 . . . . 38 LYS CE . 17144 1 410 . 1 1 38 38 LYS CG C 13 25.1 0.2 . 1 . . . . 38 LYS CG . 17144 1 411 . 1 1 38 38 LYS N N 15 119.1 0.2 . 1 . . . . 38 LYS N . 17144 1 412 . 1 1 39 39 ALA H H 1 7.99 0.02 . 1 . . . . 39 ALA H . 17144 1 413 . 1 1 39 39 ALA HA H 1 4.28 0.02 . 1 . . . . 39 ALA HA . 17144 1 414 . 1 1 39 39 ALA HB1 H 1 0.76 0.02 . 1 . . . . 39 ALA HB . 17144 1 415 . 1 1 39 39 ALA HB2 H 1 0.76 0.02 . 1 . . . . 39 ALA HB . 17144 1 416 . 1 1 39 39 ALA HB3 H 1 0.76 0.02 . 1 . . . . 39 ALA HB . 17144 1 417 . 1 1 39 39 ALA C C 13 177.9 0.2 . 1 . . . . 39 ALA C . 17144 1 418 . 1 1 39 39 ALA CA C 13 52.1 0.2 . 1 . . . . 39 ALA CA . 17144 1 419 . 1 1 39 39 ALA CB C 13 18.9 0.2 . 1 . . . . 39 ALA CB . 17144 1 420 . 1 1 39 39 ALA N N 15 122.9 0.2 . 1 . . . . 39 ALA N . 17144 1 421 . 1 1 40 40 ALA H H 1 9.84 0.02 . 1 . . . . 40 ALA H . 17144 1 422 . 1 1 40 40 ALA HA H 1 0.67 0.02 . 1 . . . . 40 ALA HA . 17144 1 423 . 1 1 40 40 ALA HB1 H 1 0.56 0.02 . 1 . . . . 40 ALA HB . 17144 1 424 . 1 1 40 40 ALA HB2 H 1 0.56 0.02 . 1 . . . . 40 ALA HB . 17144 1 425 . 1 1 40 40 ALA HB3 H 1 0.56 0.02 . 1 . . . . 40 ALA HB . 17144 1 426 . 1 1 40 40 ALA C C 13 175.5 0.2 . 1 . . . . 40 ALA C . 17144 1 427 . 1 1 40 40 ALA CA C 13 50.6 0.2 . 1 . . . . 40 ALA CA . 17144 1 428 . 1 1 40 40 ALA CB C 13 17.1 0.2 . 1 . . . . 40 ALA CB . 17144 1 429 . 1 1 40 40 ALA N N 15 120.9 0.2 . 1 . . . . 40 ALA N . 17144 1 430 . 1 1 41 41 ALA H H 1 8.73 0.02 . 1 . . . . 41 ALA H . 17144 1 431 . 1 1 41 41 ALA HA H 1 4.32 0.02 . 1 . . . . 41 ALA HA . 17144 1 432 . 1 1 41 41 ALA HB1 H 1 1.21 0.02 . 1 . . . . 41 ALA HB . 17144 1 433 . 1 1 41 41 ALA HB2 H 1 1.21 0.02 . 1 . . . . 41 ALA HB . 17144 1 434 . 1 1 41 41 ALA HB3 H 1 1.21 0.02 . 1 . . . . 41 ALA HB . 17144 1 435 . 1 1 41 41 ALA C C 13 178.6 0.2 . 1 . . . . 41 ALA C . 17144 1 436 . 1 1 41 41 ALA CA C 13 51.9 0.2 . 1 . . . . 41 ALA CA . 17144 1 437 . 1 1 41 41 ALA CB C 13 20.5 0.2 . 1 . . . . 41 ALA CB . 17144 1 438 . 1 1 41 41 ALA N N 15 120.0 0.2 . 1 . . . . 41 ALA N . 17144 1 439 . 1 1 42 42 THR H H 1 7.16 0.02 . 1 . . . . 42 THR H . 17144 1 440 . 1 1 42 42 THR HA H 1 4.38 0.02 . 1 . . . . 42 THR HA . 17144 1 441 . 1 1 42 42 THR HB H 1 3.99 0.02 . 1 . . . . 42 THR HB . 17144 1 442 . 1 1 42 42 THR HG21 H 1 1.47 0.02 . 1 . . . . 42 THR HG2 . 17144 1 443 . 1 1 42 42 THR HG22 H 1 1.47 0.02 . 1 . . . . 42 THR HG2 . 17144 1 444 . 1 1 42 42 THR HG23 H 1 1.47 0.02 . 1 . . . . 42 THR HG2 . 17144 1 445 . 1 1 42 42 THR C C 13 172.9 0.2 . 1 . . . . 42 THR C . 17144 1 446 . 1 1 42 42 THR CA C 13 61.7 0.2 . 1 . . . . 42 THR CA . 17144 1 447 . 1 1 42 42 THR CB C 13 70.1 0.2 . 1 . . . . 42 THR CB . 17144 1 448 . 1 1 42 42 THR CG2 C 13 22.4 0.2 . 1 . . . . 42 THR CG2 . 17144 1 449 . 1 1 42 42 THR N N 15 119.3 0.2 . 1 . . . . 42 THR N . 17144 1 450 . 1 1 43 43 PRO HA H 1 4.41 0.02 . 1 . . . . 43 PRO HA . 17144 1 451 . 1 1 43 43 PRO HB2 H 1 1.91 0.02 . 2 . . . . 43 PRO HB2 . 17144 1 452 . 1 1 43 43 PRO HB3 H 1 2.34 0.02 . 2 . . . . 43 PRO HB3 . 17144 1 453 . 1 1 43 43 PRO HD2 H 1 3.81 0.02 . 2 . . . . 43 PRO HD2 . 17144 1 454 . 1 1 43 43 PRO HD3 H 1 4.22 0.02 . 2 . . . . 43 PRO HD3 . 17144 1 455 . 1 1 43 43 PRO HG2 H 1 2.02 0.02 . 2 . . . . 43 PRO HG2 . 17144 1 456 . 1 1 43 43 PRO HG3 H 1 2.14 0.02 . 2 . . . . 43 PRO HG3 . 17144 1 457 . 1 1 43 43 PRO C C 13 177.9 0.2 . 1 . . . . 43 PRO C . 17144 1 458 . 1 1 43 43 PRO CA C 13 63.5 0.2 . 1 . . . . 43 PRO CA . 17144 1 459 . 1 1 43 43 PRO CB C 13 32.2 0.2 . 1 . . . . 43 PRO CB . 17144 1 460 . 1 1 43 43 PRO CD C 13 51.9 0.2 . 1 . . . . 43 PRO CD . 17144 1 461 . 1 1 43 43 PRO CG C 13 27.6 0.2 . 1 . . . . 43 PRO CG . 17144 1 462 . 1 1 44 44 GLY H H 1 8.64 0.02 . 1 . . . . 44 GLY H . 17144 1 463 . 1 1 44 44 GLY HA2 H 1 3.53 0.02 . 2 . . . . 44 GLY HA2 . 17144 1 464 . 1 1 44 44 GLY HA3 H 1 4.02 0.02 . 2 . . . . 44 GLY HA3 . 17144 1 465 . 1 1 44 44 GLY C C 13 172.7 0.2 . 1 . . . . 44 GLY C . 17144 1 466 . 1 1 44 44 GLY CA C 13 45.6 0.2 . 1 . . . . 44 GLY CA . 17144 1 467 . 1 1 44 44 GLY N N 15 109.2 0.2 . 1 . . . . 44 GLY N . 17144 1 468 . 1 1 45 45 PHE H H 1 6.94 0.02 . 1 . . . . 45 PHE H . 17144 1 469 . 1 1 45 45 PHE HA H 1 3.90 0.02 . 1 . . . . 45 PHE HA . 17144 1 470 . 1 1 45 45 PHE HB2 H 1 1.87 0.02 . 2 . . . . 45 PHE HB2 . 17144 1 471 . 1 1 45 45 PHE HB3 H 1 1.94 0.02 . 2 . . . . 45 PHE HB3 . 17144 1 472 . 1 1 45 45 PHE C C 13 172.7 0.2 . 1 . . . . 45 PHE C . 17144 1 473 . 1 1 45 45 PHE CA C 13 56.6 0.2 . 1 . . . . 45 PHE CA . 17144 1 474 . 1 1 45 45 PHE CB C 13 41.1 0.2 . 1 . . . . 45 PHE CB . 17144 1 475 . 1 1 45 45 PHE N N 15 118.8 0.2 . 1 . . . . 45 PHE N . 17144 1 476 . 1 1 46 46 GLN H H 1 6.73 0.02 . 1 . . . . 46 GLN H . 17144 1 477 . 1 1 46 46 GLN HA H 1 3.90 0.02 . 1 . . . . 46 GLN HA . 17144 1 478 . 1 1 46 46 GLN HB2 H 1 1.07 0.02 . 2 . . . . 46 GLN HB2 . 17144 1 479 . 1 1 46 46 GLN HB3 H 1 1.26 0.02 . 2 . . . . 46 GLN HB3 . 17144 1 480 . 1 1 46 46 GLN HE21 H 1 6.58 0.02 . 2 . . . . 46 GLN HE21 . 17144 1 481 . 1 1 46 46 GLN HE22 H 1 7.17 0.02 . 2 . . . . 46 GLN HE22 . 17144 1 482 . 1 1 46 46 GLN HG2 H 1 1.75 0.02 . 2 . . . . 46 GLN HG2 . 17144 1 483 . 1 1 46 46 GLN HG3 H 1 1.83 0.02 . 2 . . . . 46 GLN HG3 . 17144 1 484 . 1 1 46 46 GLN C C 13 172.4 0.2 . 1 . . . . 46 GLN C . 17144 1 485 . 1 1 46 46 GLN CA C 13 53.5 0.2 . 1 . . . . 46 GLN CA . 17144 1 486 . 1 1 46 46 GLN CB C 13 26.5 0.2 . 1 . . . . 46 GLN CB . 17144 1 487 . 1 1 46 46 GLN CD C 13 180.3 0.2 . 1 . . . . 46 GLN CD . 17144 1 488 . 1 1 46 46 GLN CG C 13 33.1 0.2 . 1 . . . . 46 GLN CG . 17144 1 489 . 1 1 46 46 GLN N N 15 126.5 0.2 . 1 . . . . 46 GLN N . 17144 1 490 . 1 1 46 46 GLN NE2 N 15 112.6 0.2 . 1 . . . . 46 GLN NE2 . 17144 1 491 . 1 1 47 47 PHE H H 1 7.75 0.02 . 1 . . . . 47 PHE H . 17144 1 492 . 1 1 47 47 PHE HA H 1 3.98 0.02 . 1 . . . . 47 PHE HA . 17144 1 493 . 1 1 47 47 PHE HB2 H 1 2.47 0.02 . 2 . . . . 47 PHE HB2 . 17144 1 494 . 1 1 47 47 PHE HB3 H 1 2.92 0.02 . 2 . . . . 47 PHE HB3 . 17144 1 495 . 1 1 47 47 PHE C C 13 176.1 0.2 . 1 . . . . 47 PHE C . 17144 1 496 . 1 1 47 47 PHE CA C 13 58.6 0.2 . 1 . . . . 47 PHE CA . 17144 1 497 . 1 1 47 47 PHE CB C 13 41.5 0.2 . 1 . . . . 47 PHE CB . 17144 1 498 . 1 1 47 47 PHE N N 15 124.5 0.2 . 1 . . . . 47 PHE N . 17144 1 499 . 1 1 48 48 SER H H 1 10.34 0.02 . 1 . . . . 48 SER H . 17144 1 500 . 1 1 48 48 SER HA H 1 4.30 0.02 . 1 . . . . 48 SER HA . 17144 1 501 . 1 1 48 48 SER HB2 H 1 3.75 0.02 . 2 . . . . 48 SER HB2 . 17144 1 502 . 1 1 48 48 SER HB3 H 1 4.33 0.02 . 2 . . . . 48 SER HB3 . 17144 1 503 . 1 1 48 48 SER HG H 1 8.34 0.02 . 1 . . . . 48 SER HG . 17144 1 504 . 1 1 48 48 SER C C 13 173.0 0.2 . 1 . . . . 48 SER C . 17144 1 505 . 1 1 48 48 SER CA C 13 56.9 0.2 . 1 . . . . 48 SER CA . 17144 1 506 . 1 1 48 48 SER CB C 13 61.9 0.2 . 1 . . . . 48 SER CB . 17144 1 507 . 1 1 48 48 SER N N 15 119.7 0.2 . 1 . . . . 48 SER N . 17144 1 508 . 1 1 49 49 PRO HA H 1 4.16 0.02 . 1 . . . . 49 PRO HA . 17144 1 509 . 1 1 49 49 PRO HB2 H 1 1.89 0.02 . 2 . . . . 49 PRO HB2 . 17144 1 510 . 1 1 49 49 PRO HB3 H 1 2.30 0.02 . 2 . . . . 49 PRO HB3 . 17144 1 511 . 1 1 49 49 PRO HD2 H 1 3.72 0.02 . 2 . . . . 49 PRO HD2 . 17144 1 512 . 1 1 49 49 PRO HD3 H 1 3.89 0.02 . 2 . . . . 49 PRO HD3 . 17144 1 513 . 1 1 49 49 PRO HG2 H 1 1.97 0.02 . 2 . . . . 49 PRO HG2 . 17144 1 514 . 1 1 49 49 PRO HG3 H 1 2.11 0.02 . 2 . . . . 49 PRO HG3 . 17144 1 515 . 1 1 49 49 PRO C C 13 179.0 0.2 . 1 . . . . 49 PRO C . 17144 1 516 . 1 1 49 49 PRO CA C 13 64.8 0.2 . 1 . . . . 49 PRO CA . 17144 1 517 . 1 1 49 49 PRO CB C 13 31.6 0.2 . 1 . . . . 49 PRO CB . 17144 1 518 . 1 1 49 49 PRO CD C 13 50.2 0.2 . 1 . . . . 49 PRO CD . 17144 1 519 . 1 1 49 49 PRO CG C 13 27.7 0.2 . 1 . . . . 49 PRO CG . 17144 1 520 . 1 1 50 50 ALA H H 1 7.77 0.02 . 1 . . . . 50 ALA H . 17144 1 521 . 1 1 50 50 ALA HA H 1 4.04 0.02 . 1 . . . . 50 ALA HA . 17144 1 522 . 1 1 50 50 ALA HB1 H 1 1.46 0.02 . 1 . . . . 50 ALA HB . 17144 1 523 . 1 1 50 50 ALA HB2 H 1 1.46 0.02 . 1 . . . . 50 ALA HB . 17144 1 524 . 1 1 50 50 ALA HB3 H 1 1.46 0.02 . 1 . . . . 50 ALA HB . 17144 1 525 . 1 1 50 50 ALA C C 13 180.5 0.2 . 1 . . . . 50 ALA C . 17144 1 526 . 1 1 50 50 ALA CA C 13 54.9 0.2 . 1 . . . . 50 ALA CA . 17144 1 527 . 1 1 50 50 ALA CB C 13 19.5 0.2 . 1 . . . . 50 ALA CB . 17144 1 528 . 1 1 50 50 ALA N N 15 116.6 0.2 . 1 . . . . 50 ALA N . 17144 1 529 . 1 1 51 51 LEU H H 1 8.62 0.02 . 1 . . . . 51 LEU H . 17144 1 530 . 1 1 51 51 LEU HA H 1 4.32 0.02 . 1 . . . . 51 LEU HA . 17144 1 531 . 1 1 51 51 LEU HB2 H 1 1.78 0.02 . 2 . . . . 51 LEU HB2 . 17144 1 532 . 1 1 51 51 LEU HB3 H 1 1.93 0.02 . 2 . . . . 51 LEU HB3 . 17144 1 533 . 1 1 51 51 LEU HD11 H 1 1.46 0.02 . 1 . . . . 51 LEU HD1 . 17144 1 534 . 1 1 51 51 LEU HD12 H 1 1.46 0.02 . 1 . . . . 51 LEU HD1 . 17144 1 535 . 1 1 51 51 LEU HD13 H 1 1.46 0.02 . 1 . . . . 51 LEU HD1 . 17144 1 536 . 1 1 51 51 LEU HD21 H 1 1.66 0.02 . 1 . . . . 51 LEU HD2 . 17144 1 537 . 1 1 51 51 LEU HD22 H 1 1.66 0.02 . 1 . . . . 51 LEU HD2 . 17144 1 538 . 1 1 51 51 LEU HD23 H 1 1.66 0.02 . 1 . . . . 51 LEU HD2 . 17144 1 539 . 1 1 51 51 LEU HG H 1 1.82 0.02 . 1 . . . . 51 LEU HG . 17144 1 540 . 1 1 51 51 LEU C C 13 180.7 0.2 . 1 . . . . 51 LEU C . 17144 1 541 . 1 1 51 51 LEU CA C 13 57.8 0.2 . 1 . . . . 51 LEU CA . 17144 1 542 . 1 1 51 51 LEU CB C 13 41.9 0.2 . 1 . . . . 51 LEU CB . 17144 1 543 . 1 1 51 51 LEU CD1 C 13 26.4 0.2 . 1 . . . . 51 LEU CD1 . 17144 1 544 . 1 1 51 51 LEU CD2 C 13 24.4 0.2 . 1 . . . . 51 LEU CD2 . 17144 1 545 . 1 1 51 51 LEU CG C 13 27.6 0.2 . 1 . . . . 51 LEU CG . 17144 1 546 . 1 1 51 51 LEU N N 15 119.5 0.2 . 1 . . . . 51 LEU N . 17144 1 547 . 1 1 52 52 LYS H H 1 8.29 0.02 . 1 . . . . 52 LYS H . 17144 1 548 . 1 1 52 52 LYS HA H 1 3.69 0.02 . 1 . . . . 52 LYS HA . 17144 1 549 . 1 1 52 52 LYS HB2 H 1 1.77 0.02 . 2 . . . . 52 LYS HB2 . 17144 1 550 . 1 1 52 52 LYS HB3 H 1 1.84 0.02 . 2 . . . . 52 LYS HB3 . 17144 1 551 . 1 1 52 52 LYS HD2 H 1 1.54 0.02 . 2 . . . . 52 LYS HD2 . 17144 1 552 . 1 1 52 52 LYS HD3 H 1 1.67 0.02 . 2 . . . . 52 LYS HD3 . 17144 1 553 . 1 1 52 52 LYS HE2 H 1 2.88 0.02 . 2 . . . . 52 LYS HE2 . 17144 1 554 . 1 1 52 52 LYS HE3 H 1 2.92 0.02 . 2 . . . . 52 LYS HE3 . 17144 1 555 . 1 1 52 52 LYS HG2 H 1 1.37 0.02 . 2 . . . . 52 LYS HG2 . 17144 1 556 . 1 1 52 52 LYS HG3 H 1 1.49 0.02 . 2 . . . . 52 LYS HG3 . 17144 1 557 . 1 1 52 52 LYS C C 13 178.6 0.2 . 1 . . . . 52 LYS C . 17144 1 558 . 1 1 52 52 LYS CA C 13 59.9 0.2 . 1 . . . . 52 LYS CA . 17144 1 559 . 1 1 52 52 LYS CB C 13 32.3 0.2 . 1 . . . . 52 LYS CB . 17144 1 560 . 1 1 52 52 LYS CD C 13 29.1 0.2 . 1 . . . . 52 LYS CD . 17144 1 561 . 1 1 52 52 LYS CE C 13 41.7 0.2 . 1 . . . . 52 LYS CE . 17144 1 562 . 1 1 52 52 LYS CG C 13 25.1 0.2 . 1 . . . . 52 LYS CG . 17144 1 563 . 1 1 52 52 LYS N N 15 120.1 0.2 . 1 . . . . 52 LYS N . 17144 1 564 . 1 1 53 53 LYS H H 1 7.86 0.02 . 1 . . . . 53 LYS H . 17144 1 565 . 1 1 53 53 LYS HA H 1 4.40 0.02 . 1 . . . . 53 LYS HA . 17144 1 566 . 1 1 53 53 LYS HB2 H 1 1.85 0.02 . 2 . . . . 53 LYS HB2 . 17144 1 567 . 1 1 53 53 LYS HB3 H 1 1.93 0.02 . 2 . . . . 53 LYS HB3 . 17144 1 568 . 1 1 53 53 LYS HD2 H 1 1.60 0.02 . 2 . . . . 53 LYS HD2 . 17144 1 569 . 1 1 53 53 LYS HD3 H 1 1.65 0.02 . 2 . . . . 53 LYS HD3 . 17144 1 570 . 1 1 53 53 LYS HE2 H 1 2.93 0.02 . 2 . . . . 53 LYS HE2 . 17144 1 571 . 1 1 53 53 LYS HE3 H 1 2.95 0.02 . 2 . . . . 53 LYS HE3 . 17144 1 572 . 1 1 53 53 LYS HG2 H 1 1.50 0.02 . 2 . . . . 53 LYS HG2 . 17144 1 573 . 1 1 53 53 LYS HG3 H 1 1.59 0.02 . 2 . . . . 53 LYS HG3 . 17144 1 574 . 1 1 53 53 LYS C C 13 177.4 0.2 . 1 . . . . 53 LYS C . 17144 1 575 . 1 1 53 53 LYS CA C 13 56.2 0.2 . 1 . . . . 53 LYS CA . 17144 1 576 . 1 1 53 53 LYS CB C 13 32.4 0.2 . 1 . . . . 53 LYS CB . 17144 1 577 . 1 1 53 53 LYS CD C 13 29.1 0.2 . 1 . . . . 53 LYS CD . 17144 1 578 . 1 1 53 53 LYS CE C 13 42.0 0.2 . 1 . . . . 53 LYS CE . 17144 1 579 . 1 1 53 53 LYS CG C 13 24.6 0.2 . 1 . . . . 53 LYS CG . 17144 1 580 . 1 1 53 53 LYS N N 15 115.8 0.2 . 1 . . . . 53 LYS N . 17144 1 581 . 1 1 54 54 SER H H 1 7.41 0.02 . 1 . . . . 54 SER H . 17144 1 582 . 1 1 54 54 SER HA H 1 4.09 0.02 . 1 . . . . 54 SER HA . 17144 1 583 . 1 1 54 54 SER HB2 H 1 4.00 0.02 . 2 . . . . 54 SER HB2 . 17144 1 584 . 1 1 54 54 SER HB3 H 1 4.41 0.02 . 2 . . . . 54 SER HB3 . 17144 1 585 . 1 1 54 54 SER C C 13 175.8 0.2 . 1 . . . . 54 SER C . 17144 1 586 . 1 1 54 54 SER CA C 13 61.8 0.2 . 1 . . . . 54 SER CA . 17144 1 587 . 1 1 54 54 SER CB C 13 63.4 0.2 . 1 . . . . 54 SER CB . 17144 1 588 . 1 1 54 54 SER N N 15 116.1 0.2 . 1 . . . . 54 SER N . 17144 1 589 . 1 1 55 55 GLY H H 1 8.31 0.02 . 1 . . . . 55 GLY H . 17144 1 590 . 1 1 55 55 GLY HA2 H 1 3.66 0.02 . 2 . . . . 55 GLY HA2 . 17144 1 591 . 1 1 55 55 GLY HA3 H 1 3.94 0.02 . 2 . . . . 55 GLY HA3 . 17144 1 592 . 1 1 55 55 GLY C C 13 174.1 0.2 . 1 . . . . 55 GLY C . 17144 1 593 . 1 1 55 55 GLY CA C 13 46.0 0.2 . 1 . . . . 55 GLY CA . 17144 1 594 . 1 1 55 55 GLY N N 15 111.5 0.2 . 1 . . . . 55 GLY N . 17144 1 595 . 1 1 56 56 ILE H H 1 7.11 0.02 . 1 . . . . 56 ILE H . 17144 1 596 . 1 1 56 56 ILE HA H 1 3.45 0.02 . 1 . . . . 56 ILE HA . 17144 1 597 . 1 1 56 56 ILE HB H 1 0.80 0.02 . 1 . . . . 56 ILE HB . 17144 1 598 . 1 1 56 56 ILE HD11 H 1 0.87 0.02 . 1 . . . . 56 ILE HD1 . 17144 1 599 . 1 1 56 56 ILE HD12 H 1 0.87 0.02 . 1 . . . . 56 ILE HD1 . 17144 1 600 . 1 1 56 56 ILE HD13 H 1 0.87 0.02 . 1 . . . . 56 ILE HD1 . 17144 1 601 . 1 1 56 56 ILE HG12 H 1 0.85 0.02 . 2 . . . . 56 ILE HG12 . 17144 1 602 . 1 1 56 56 ILE HG13 H 1 1.32 0.02 . 2 . . . . 56 ILE HG13 . 17144 1 603 . 1 1 56 56 ILE HG21 H 1 -0.55 0.02 . 1 . . . . 56 ILE HG2 . 17144 1 604 . 1 1 56 56 ILE HG22 H 1 -0.55 0.02 . 1 . . . . 56 ILE HG2 . 17144 1 605 . 1 1 56 56 ILE HG23 H 1 -0.55 0.02 . 1 . . . . 56 ILE HG2 . 17144 1 606 . 1 1 56 56 ILE C C 13 175.4 0.2 . 1 . . . . 56 ILE C . 17144 1 607 . 1 1 56 56 ILE CA C 13 62.8 0.2 . 1 . . . . 56 ILE CA . 17144 1 608 . 1 1 56 56 ILE CB C 13 40.1 0.2 . 1 . . . . 56 ILE CB . 17144 1 609 . 1 1 56 56 ILE CD1 C 13 13.5 0.2 . 1 . . . . 56 ILE CD1 . 17144 1 610 . 1 1 56 56 ILE CG1 C 13 29.9 0.2 . 1 . . . . 56 ILE CG1 . 17144 1 611 . 1 1 56 56 ILE CG2 C 13 15.5 0.2 . 1 . . . . 56 ILE CG2 . 17144 1 612 . 1 1 56 56 ILE N N 15 121.3 0.2 . 1 . . . . 56 ILE N . 17144 1 613 . 1 1 57 57 VAL H H 1 7.75 0.02 . 1 . . . . 57 VAL H . 17144 1 614 . 1 1 57 57 VAL HA H 1 3.97 0.02 . 1 . . . . 57 VAL HA . 17144 1 615 . 1 1 57 57 VAL HB H 1 1.64 0.02 . 1 . . . . 57 VAL HB . 17144 1 616 . 1 1 57 57 VAL HG11 H 1 0.50 0.02 . 1 . . . . 57 VAL HG1 . 17144 1 617 . 1 1 57 57 VAL HG12 H 1 0.50 0.02 . 1 . . . . 57 VAL HG1 . 17144 1 618 . 1 1 57 57 VAL HG13 H 1 0.50 0.02 . 1 . . . . 57 VAL HG1 . 17144 1 619 . 1 1 57 57 VAL HG21 H 1 0.72 0.02 . 1 . . . . 57 VAL HG2 . 17144 1 620 . 1 1 57 57 VAL HG22 H 1 0.72 0.02 . 1 . . . . 57 VAL HG2 . 17144 1 621 . 1 1 57 57 VAL HG23 H 1 0.72 0.02 . 1 . . . . 57 VAL HG2 . 17144 1 622 . 1 1 57 57 VAL C C 13 176.5 0.2 . 1 . . . . 57 VAL C . 17144 1 623 . 1 1 57 57 VAL CA C 13 61.0 0.2 . 1 . . . . 57 VAL CA . 17144 1 624 . 1 1 57 57 VAL CB C 13 33.1 0.2 . 1 . . . . 57 VAL CB . 17144 1 625 . 1 1 57 57 VAL CG1 C 13 20.4 0.2 . 1 . . . . 57 VAL CG1 . 17144 1 626 . 1 1 57 57 VAL CG2 C 13 21.4 0.2 . 1 . . . . 57 VAL CG2 . 17144 1 627 . 1 1 57 57 VAL N N 15 127.5 0.2 . 1 . . . . 57 VAL N . 17144 1 628 . 1 1 58 58 TRP H H 1 8.77 0.02 . 1 . . . . 58 TRP H . 17144 1 629 . 1 1 58 58 TRP HA H 1 4.86 0.02 . 1 . . . . 58 TRP HA . 17144 1 630 . 1 1 58 58 TRP HB2 H 1 2.42 0.02 . 2 . . . . 58 TRP HB2 . 17144 1 631 . 1 1 58 58 TRP HB3 H 1 3.66 0.02 . 2 . . . . 58 TRP HB3 . 17144 1 632 . 1 1 58 58 TRP HD1 H 1 6.79 0.02 . 1 . . . . 58 TRP HD1 . 17144 1 633 . 1 1 58 58 TRP HE1 H 1 10.46 0.02 . 1 . . . . 58 TRP HE1 . 17144 1 634 . 1 1 58 58 TRP HE3 H 1 7.51 0.02 . 1 . . . . 58 TRP HE3 . 17144 1 635 . 1 1 58 58 TRP HH2 H 1 6.68 0.02 . 1 . . . . 58 TRP HH2 . 17144 1 636 . 1 1 58 58 TRP HZ2 H 1 7.71 0.02 . 1 . . . . 58 TRP HZ2 . 17144 1 637 . 1 1 58 58 TRP HZ3 H 1 7.23 0.02 . 1 . . . . 58 TRP HZ3 . 17144 1 638 . 1 1 58 58 TRP C C 13 174.6 0.2 . 1 . . . . 58 TRP C . 17144 1 639 . 1 1 58 58 TRP CA C 13 56.1 0.2 . 1 . . . . 58 TRP CA . 17144 1 640 . 1 1 58 58 TRP CB C 13 29.6 0.2 . 1 . . . . 58 TRP CB . 17144 1 641 . 1 1 58 58 TRP CD1 C 13 128.1 0.2 . 1 . . . . 58 TRP CD1 . 17144 1 642 . 1 1 58 58 TRP CE3 C 13 121.6 0.2 . 1 . . . . 58 TRP CE3 . 17144 1 643 . 1 1 58 58 TRP CH2 C 13 124.3 0.2 . 1 . . . . 58 TRP CH2 . 17144 1 644 . 1 1 58 58 TRP CZ2 C 13 114.5 0.2 . 1 . . . . 58 TRP CZ2 . 17144 1 645 . 1 1 58 58 TRP CZ3 C 13 121.6 0.2 . 1 . . . . 58 TRP CZ3 . 17144 1 646 . 1 1 58 58 TRP N N 15 129.0 0.2 . 1 . . . . 58 TRP N . 17144 1 647 . 1 1 58 58 TRP NE1 N 15 128.8 0.2 . 1 . . . . 58 TRP NE1 . 17144 1 648 . 1 1 59 59 ASN H H 1 8.44 0.02 . 1 . . . . 59 ASN H . 17144 1 649 . 1 1 59 59 ASN HA H 1 3.71 0.02 . 1 . . . . 59 ASN HA . 17144 1 650 . 1 1 59 59 ASN HB2 H 1 2.73 0.02 . 2 . . . . 59 ASN HB2 . 17144 1 651 . 1 1 59 59 ASN HB3 H 1 3.01 0.02 . 2 . . . . 59 ASN HB3 . 17144 1 652 . 1 1 59 59 ASN HD21 H 1 6.93 0.02 . 2 . . . . 59 ASN HD21 . 17144 1 653 . 1 1 59 59 ASN HD22 H 1 7.34 0.02 . 2 . . . . 59 ASN HD22 . 17144 1 654 . 1 1 59 59 ASN C C 13 174.6 0.2 . 1 . . . . 59 ASN C . 17144 1 655 . 1 1 59 59 ASN CA C 13 51.4 0.2 . 1 . . . . 59 ASN CA . 17144 1 656 . 1 1 59 59 ASN CB C 13 38.9 0.2 . 1 . . . . 59 ASN CB . 17144 1 657 . 1 1 59 59 ASN CG C 13 175.5 0.2 . 1 . . . . 59 ASN CG . 17144 1 658 . 1 1 59 59 ASN N N 15 123.2 0.2 . 1 . . . . 59 ASN N . 17144 1 659 . 1 1 59 59 ASN ND2 N 15 112.8 0.2 . 1 . . . . 59 ASN ND2 . 17144 1 660 . 1 1 60 60 ALA H H 1 8.20 0.02 . 1 . . . . 60 ALA H . 17144 1 661 . 1 1 60 60 ALA HA H 1 3.96 0.02 . 1 . . . . 60 ALA HA . 17144 1 662 . 1 1 60 60 ALA HB1 H 1 1.48 0.02 . 1 . . . . 60 ALA HB . 17144 1 663 . 1 1 60 60 ALA HB2 H 1 1.48 0.02 . 1 . . . . 60 ALA HB . 17144 1 664 . 1 1 60 60 ALA HB3 H 1 1.48 0.02 . 1 . . . . 60 ALA HB . 17144 1 665 . 1 1 60 60 ALA C C 13 179.3 0.2 . 1 . . . . 60 ALA C . 17144 1 666 . 1 1 60 60 ALA CA C 13 56.7 0.2 . 1 . . . . 60 ALA CA . 17144 1 667 . 1 1 60 60 ALA CB C 13 17.9 0.2 . 1 . . . . 60 ALA CB . 17144 1 668 . 1 1 60 60 ALA N N 15 119.8 0.2 . 1 . . . . 60 ALA N . 17144 1 669 . 1 1 61 61 SER H H 1 8.04 0.02 . 1 . . . . 61 SER H . 17144 1 670 . 1 1 61 61 SER HA H 1 4.41 0.02 . 1 . . . . 61 SER HA . 17144 1 671 . 1 1 61 61 SER HB2 H 1 4.00 0.02 . 2 . . . . 61 SER HB2 . 17144 1 672 . 1 1 61 61 SER HB3 H 1 4.03 0.02 . 2 . . . . 61 SER HB3 . 17144 1 673 . 1 1 61 61 SER C C 13 177.8 0.2 . 1 . . . . 61 SER C . 17144 1 674 . 1 1 61 61 SER CA C 13 61.1 0.2 . 1 . . . . 61 SER CA . 17144 1 675 . 1 1 61 61 SER CB C 13 63.1 0.2 . 1 . . . . 61 SER CB . 17144 1 676 . 1 1 61 61 SER N N 15 111.4 0.2 . 1 . . . . 61 SER N . 17144 1 677 . 1 1 62 62 THR H H 1 8.89 0.02 . 1 . . . . 62 THR H . 17144 1 678 . 1 1 62 62 THR HA H 1 4.32 0.02 . 1 . . . . 62 THR HA . 17144 1 679 . 1 1 62 62 THR HB H 1 4.54 0.02 . 1 . . . . 62 THR HB . 17144 1 680 . 1 1 62 62 THR HG21 H 1 1.52 0.02 . 1 . . . . 62 THR HG2 . 17144 1 681 . 1 1 62 62 THR HG22 H 1 1.52 0.02 . 1 . . . . 62 THR HG2 . 17144 1 682 . 1 1 62 62 THR HG23 H 1 1.52 0.02 . 1 . . . . 62 THR HG2 . 17144 1 683 . 1 1 62 62 THR C C 13 180.4 0.2 . 1 . . . . 62 THR C . 17144 1 684 . 1 1 62 62 THR CA C 13 64.7 0.2 . 1 . . . . 62 THR CA . 17144 1 685 . 1 1 62 62 THR CB C 13 68.3 0.2 . 1 . . . . 62 THR CB . 17144 1 686 . 1 1 62 62 THR CG2 C 13 23.1 0.2 . 1 . . . . 62 THR CG2 . 17144 1 687 . 1 1 62 62 THR N N 15 114.0 0.2 . 1 . . . . 62 THR N . 17144 1 688 . 1 1 63 63 LEU H H 1 9.18 0.02 . 1 . . . . 63 LEU H . 17144 1 689 . 1 1 63 63 LEU HA H 1 4.25 0.02 . 1 . . . . 63 LEU HA . 17144 1 690 . 1 1 63 63 LEU HB2 H 1 0.57 0.02 . 2 . . . . 63 LEU HB2 . 17144 1 691 . 1 1 63 63 LEU HB3 H 1 1.90 0.02 . 2 . . . . 63 LEU HB3 . 17144 1 692 . 1 1 63 63 LEU HD11 H 1 0.35 0.02 . 1 . . . . 63 LEU HD1 . 17144 1 693 . 1 1 63 63 LEU HD12 H 1 0.35 0.02 . 1 . . . . 63 LEU HD1 . 17144 1 694 . 1 1 63 63 LEU HD13 H 1 0.35 0.02 . 1 . . . . 63 LEU HD1 . 17144 1 695 . 1 1 63 63 LEU HD21 H 1 -0.36 0.02 . 1 . . . . 63 LEU HD2 . 17144 1 696 . 1 1 63 63 LEU HD22 H 1 -0.36 0.02 . 1 . . . . 63 LEU HD2 . 17144 1 697 . 1 1 63 63 LEU HD23 H 1 -0.36 0.02 . 1 . . . . 63 LEU HD2 . 17144 1 698 . 1 1 63 63 LEU HG H 1 1.77 0.02 . 1 . . . . 63 LEU HG . 17144 1 699 . 1 1 63 63 LEU C C 13 177.7 0.2 . 1 . . . . 63 LEU C . 17144 1 700 . 1 1 63 63 LEU CA C 13 58.2 0.2 . 1 . . . . 63 LEU CA . 17144 1 701 . 1 1 63 63 LEU CB C 13 42.9 0.2 . 1 . . . . 63 LEU CB . 17144 1 702 . 1 1 63 63 LEU CD1 C 13 25.9 0.2 . 1 . . . . 63 LEU CD1 . 17144 1 703 . 1 1 63 63 LEU CD2 C 13 23.4 0.2 . 1 . . . . 63 LEU CD2 . 17144 1 704 . 1 1 63 63 LEU CG C 13 27.7 0.2 . 1 . . . . 63 LEU CG . 17144 1 705 . 1 1 63 63 LEU N N 15 123.4 0.2 . 1 . . . . 63 LEU N . 17144 1 706 . 1 1 64 64 ASP H H 1 7.33 0.02 . 1 . . . . 64 ASP H . 17144 1 707 . 1 1 64 64 ASP HA H 1 3.78 0.02 . 1 . . . . 64 ASP HA . 17144 1 708 . 1 1 64 64 ASP HB2 H 1 2.85 0.02 . 2 . . . . 64 ASP HB2 . 17144 1 709 . 1 1 64 64 ASP HB3 H 1 2.89 0.02 . 2 . . . . 64 ASP HB3 . 17144 1 710 . 1 1 64 64 ASP C C 13 176.8 0.2 . 1 . . . . 64 ASP C . 17144 1 711 . 1 1 64 64 ASP CA C 13 59.1 0.2 . 1 . . . . 64 ASP CA . 17144 1 712 . 1 1 64 64 ASP CB C 13 42.9 0.2 . 1 . . . . 64 ASP CB . 17144 1 713 . 1 1 64 64 ASP N N 15 118.5 0.2 . 1 . . . . 64 ASP N . 17144 1 714 . 1 1 65 65 LYS H H 1 7.39 0.02 . 1 . . . . 65 LYS H . 17144 1 715 . 1 1 65 65 LYS HA H 1 4.13 0.02 . 1 . . . . 65 LYS HA . 17144 1 716 . 1 1 65 65 LYS HB2 H 1 2.08 0.02 . 2 . . . . 65 LYS HB2 . 17144 1 717 . 1 1 65 65 LYS HB3 H 1 2.11 0.02 . 2 . . . . 65 LYS HB3 . 17144 1 718 . 1 1 65 65 LYS HD2 H 1 1.86 0.02 . 2 . . . . 65 LYS HD2 . 17144 1 719 . 1 1 65 65 LYS HD3 H 1 1.88 0.02 . 2 . . . . 65 LYS HD3 . 17144 1 720 . 1 1 65 65 LYS HE2 H 1 3.15 0.02 . 2 . . . . 65 LYS HE2 . 17144 1 721 . 1 1 65 65 LYS HE3 H 1 3.17 0.02 . 2 . . . . 65 LYS HE3 . 17144 1 722 . 1 1 65 65 LYS HG2 H 1 1.62 0.02 . 2 . . . . 65 LYS HG2 . 17144 1 723 . 1 1 65 65 LYS HG3 H 1 1.76 0.02 . 2 . . . . 65 LYS HG3 . 17144 1 724 . 1 1 65 65 LYS C C 13 179.3 0.2 . 1 . . . . 65 LYS C . 17144 1 725 . 1 1 65 65 LYS CA C 13 59.2 0.2 . 1 . . . . 65 LYS CA . 17144 1 726 . 1 1 65 65 LYS CB C 13 33.3 0.2 . 1 . . . . 65 LYS CB . 17144 1 727 . 1 1 65 65 LYS CD C 13 29.3 0.2 . 1 . . . . 65 LYS CD . 17144 1 728 . 1 1 65 65 LYS CE C 13 42.2 0.2 . 1 . . . . 65 LYS CE . 17144 1 729 . 1 1 65 65 LYS CG C 13 25.4 0.2 . 1 . . . . 65 LYS CG . 17144 1 730 . 1 1 65 65 LYS N N 15 114.9 0.2 . 1 . . . . 65 LYS N . 17144 1 731 . 1 1 66 66 PHE H H 1 8.12 0.02 . 1 . . . . 66 PHE H . 17144 1 732 . 1 1 66 66 PHE HA H 1 5.32 0.02 . 1 . . . . 66 PHE HA . 17144 1 733 . 1 1 66 66 PHE HB2 H 1 3.45 0.02 . 2 . . . . 66 PHE HB2 . 17144 1 734 . 1 1 66 66 PHE HB3 H 1 4.37 0.02 . 2 . . . . 66 PHE HB3 . 17144 1 735 . 1 1 66 66 PHE C C 13 176.9 0.2 . 1 . . . . 66 PHE C . 17144 1 736 . 1 1 66 66 PHE CA C 13 62.1 0.2 . 1 . . . . 66 PHE CA . 17144 1 737 . 1 1 66 66 PHE CB C 13 42.2 0.2 . 1 . . . . 66 PHE CB . 17144 1 738 . 1 1 66 66 PHE N N 15 119.7 0.2 . 1 . . . . 66 PHE N . 17144 1 739 . 1 1 67 67 LEU H H 1 8.34 0.02 . 1 . . . . 67 LEU H . 17144 1 740 . 1 1 67 67 LEU HA H 1 3.54 0.02 . 1 . . . . 67 LEU HA . 17144 1 741 . 1 1 67 67 LEU HB2 H 1 0.28 0.02 . 2 . . . . 67 LEU HB2 . 17144 1 742 . 1 1 67 67 LEU HB3 H 1 1.24 0.02 . 2 . . . . 67 LEU HB3 . 17144 1 743 . 1 1 67 67 LEU HD11 H 1 -0.81 0.02 . 1 . . . . 67 LEU HD1 . 17144 1 744 . 1 1 67 67 LEU HD12 H 1 -0.81 0.02 . 1 . . . . 67 LEU HD1 . 17144 1 745 . 1 1 67 67 LEU HD13 H 1 -0.81 0.02 . 1 . . . . 67 LEU HD1 . 17144 1 746 . 1 1 67 67 LEU HD21 H 1 -2.36 0.02 . 1 . . . . 67 LEU HD2 . 17144 1 747 . 1 1 67 67 LEU HD22 H 1 -2.36 0.02 . 1 . . . . 67 LEU HD2 . 17144 1 748 . 1 1 67 67 LEU HD23 H 1 -2.36 0.02 . 1 . . . . 67 LEU HD2 . 17144 1 749 . 1 1 67 67 LEU HG H 1 0.91 0.02 . 1 . . . . 67 LEU HG . 17144 1 750 . 1 1 67 67 LEU C C 13 178.2 0.2 . 1 . . . . 67 LEU C . 17144 1 751 . 1 1 67 67 LEU CA C 13 56.3 0.2 . 1 . . . . 67 LEU CA . 17144 1 752 . 1 1 67 67 LEU CB C 13 40.4 0.2 . 1 . . . . 67 LEU CB . 17144 1 753 . 1 1 67 67 LEU CD1 C 13 24.1 0.2 . 1 . . . . 67 LEU CD1 . 17144 1 754 . 1 1 67 67 LEU CD2 C 13 20.7 0.2 . 1 . . . . 67 LEU CD2 . 17144 1 755 . 1 1 67 67 LEU CG C 13 25.8 0.2 . 1 . . . . 67 LEU CG . 17144 1 756 . 1 1 67 67 LEU N N 15 112.4 0.2 . 1 . . . . 67 LEU N . 17144 1 757 . 1 1 68 68 ALA H H 1 7.79 0.02 . 1 . . . . 68 ALA H . 17144 1 758 . 1 1 68 68 ALA HA H 1 4.06 0.02 . 1 . . . . 68 ALA HA . 17144 1 759 . 1 1 68 68 ALA HB1 H 1 1.40 0.02 . 1 . . . . 68 ALA HB . 17144 1 760 . 1 1 68 68 ALA HB2 H 1 1.40 0.02 . 1 . . . . 68 ALA HB . 17144 1 761 . 1 1 68 68 ALA HB3 H 1 1.40 0.02 . 1 . . . . 68 ALA HB . 17144 1 762 . 1 1 68 68 ALA C C 13 178.5 0.2 . 1 . . . . 68 ALA C . 17144 1 763 . 1 1 68 68 ALA CA C 13 55.2 0.2 . 1 . . . . 68 ALA CA . 17144 1 764 . 1 1 68 68 ALA CB C 13 17.8 0.2 . 1 . . . . 68 ALA CB . 17144 1 765 . 1 1 68 68 ALA N N 15 120.1 0.2 . 1 . . . . 68 ALA N . 17144 1 766 . 1 1 69 69 ASN H H 1 6.85 0.02 . 1 . . . . 69 ASN H . 17144 1 767 . 1 1 69 69 ASN HA H 1 4.99 0.02 . 1 . . . . 69 ASN HA . 17144 1 768 . 1 1 69 69 ASN HB2 H 1 3.33 0.02 . 2 . . . . 69 ASN HB2 . 17144 1 769 . 1 1 69 69 ASN HB3 H 1 3.39 0.02 . 2 . . . . 69 ASN HB3 . 17144 1 770 . 1 1 69 69 ASN HD21 H 1 7.06 0.02 . 2 . . . . 69 ASN HD21 . 17144 1 771 . 1 1 69 69 ASN HD22 H 1 7.91 0.02 . 2 . . . . 69 ASN HD22 . 17144 1 772 . 1 1 69 69 ASN C C 13 172.9 0.2 . 1 . . . . 69 ASN C . 17144 1 773 . 1 1 69 69 ASN CA C 13 52.9 0.2 . 1 . . . . 69 ASN CA . 17144 1 774 . 1 1 69 69 ASN CB C 13 37.3 0.2 . 1 . . . . 69 ASN CB . 17144 1 775 . 1 1 69 69 ASN CG C 13 178.4 0.2 . 1 . . . . 69 ASN CG . 17144 1 776 . 1 1 69 69 ASN N N 15 104.9 0.2 . 1 . . . . 69 ASN N . 17144 1 777 . 1 1 69 69 ASN ND2 N 15 112.9 0.2 . 1 . . . . 69 ASN ND2 . 17144 1 778 . 1 1 70 70 PRO HA H 1 5.84 0.02 . 1 . . . . 70 PRO HA . 17144 1 779 . 1 1 70 70 PRO HB2 H 1 5.63 0.02 . 2 . . . . 70 PRO HB2 . 17144 1 780 . 1 1 70 70 PRO HB3 H 1 4.62 0.02 . 2 . . . . 70 PRO HB3 . 17144 1 781 . 1 1 70 70 PRO HD2 H 1 4.48 0.02 . 2 . . . . 70 PRO HD2 . 17144 1 782 . 1 1 70 70 PRO HD3 H 1 4.77 0.02 . 2 . . . . 70 PRO HD3 . 17144 1 783 . 1 1 70 70 PRO HG2 H 1 4.38 0.02 . 2 . . . . 70 PRO HG2 . 17144 1 784 . 1 1 70 70 PRO HG3 H 1 4.92 0.02 . 2 . . . . 70 PRO HG3 . 17144 1 785 . 1 1 70 70 PRO C C 13 178.6 0.2 . 1 . . . . 70 PRO C . 17144 1 786 . 1 1 70 70 PRO CA C 13 68.5 0.2 . 1 . . . . 70 PRO CA . 17144 1 787 . 1 1 70 70 PRO CB C 13 34.5 0.2 . 1 . . . . 70 PRO CB . 17144 1 788 . 1 1 70 70 PRO CD C 13 50.8 0.2 . 1 . . . . 70 PRO CD . 17144 1 789 . 1 1 70 70 PRO CG C 13 29.0 0.2 . 1 . . . . 70 PRO CG . 17144 1 790 . 1 1 71 71 GLN H H 1 9.11 0.02 . 1 . . . . 71 GLN H . 17144 1 791 . 1 1 71 71 GLN HA H 1 4.83 0.02 . 1 . . . . 71 GLN HA . 17144 1 792 . 1 1 71 71 GLN HB2 H 1 2.59 0.02 . 2 . . . . 71 GLN HB2 . 17144 1 793 . 1 1 71 71 GLN HB3 H 1 2.72 0.02 . 2 . . . . 71 GLN HB3 . 17144 1 794 . 1 1 71 71 GLN HE21 H 1 7.52 0.02 . 2 . . . . 71 GLN HE21 . 17144 1 795 . 1 1 71 71 GLN HE22 H 1 8.33 0.02 . 2 . . . . 71 GLN HE22 . 17144 1 796 . 1 1 71 71 GLN HG2 H 1 2.97 0.02 . 2 . . . . 71 GLN HG2 . 17144 1 797 . 1 1 71 71 GLN HG3 H 1 3.17 0.02 . 2 . . . . 71 GLN HG3 . 17144 1 798 . 1 1 71 71 GLN C C 13 178.1 0.2 . 1 . . . . 71 GLN C . 17144 1 799 . 1 1 71 71 GLN CA C 13 58.2 0.2 . 1 . . . . 71 GLN CA . 17144 1 800 . 1 1 71 71 GLN CB C 13 28.8 0.2 . 1 . . . . 71 GLN CB . 17144 1 801 . 1 1 71 71 GLN CD C 13 180.7 0.2 . 1 . . . . 71 GLN CD . 17144 1 802 . 1 1 71 71 GLN CG C 13 34.7 0.2 . 1 . . . . 71 GLN CG . 17144 1 803 . 1 1 71 71 GLN N N 15 114.4 0.2 . 1 . . . . 71 GLN N . 17144 1 804 . 1 1 71 71 GLN NE2 N 15 113.8 0.2 . 1 . . . . 71 GLN NE2 . 17144 1 805 . 1 1 72 72 ALA H H 1 7.84 0.02 . 1 . . . . 72 ALA H . 17144 1 806 . 1 1 72 72 ALA HA H 1 4.50 0.02 . 1 . . . . 72 ALA HA . 17144 1 807 . 1 1 72 72 ALA HB1 H 1 1.62 0.02 . 1 . . . . 72 ALA HB . 17144 1 808 . 1 1 72 72 ALA HB2 H 1 1.62 0.02 . 1 . . . . 72 ALA HB . 17144 1 809 . 1 1 72 72 ALA HB3 H 1 1.62 0.02 . 1 . . . . 72 ALA HB . 17144 1 810 . 1 1 72 72 ALA C C 13 179.4 0.2 . 1 . . . . 72 ALA C . 17144 1 811 . 1 1 72 72 ALA CA C 13 53.5 0.2 . 1 . . . . 72 ALA CA . 17144 1 812 . 1 1 72 72 ALA CB C 13 19.0 0.2 . 1 . . . . 72 ALA CB . 17144 1 813 . 1 1 72 72 ALA N N 15 118.8 0.2 . 1 . . . . 72 ALA N . 17144 1 814 . 1 1 73 73 ASP H H 1 8.47 0.02 . 1 . . . . 73 ASP H . 17144 1 815 . 1 1 73 73 ASP HA H 1 4.97 0.02 . 1 . . . . 73 ASP HA . 17144 1 816 . 1 1 73 73 ASP HB2 H 1 4.00 0.02 . 2 . . . . 73 ASP HB2 . 17144 1 817 . 1 1 73 73 ASP HB3 H 1 3.63 0.02 . 2 . . . . 73 ASP HB3 . 17144 1 818 . 1 1 73 73 ASP C C 13 176.3 0.2 . 1 . . . . 73 ASP C . 17144 1 819 . 1 1 73 73 ASP CA C 13 56.2 0.2 . 1 . . . . 73 ASP CA . 17144 1 820 . 1 1 73 73 ASP CB C 13 41.1 0.2 . 1 . . . . 73 ASP CB . 17144 1 821 . 1 1 73 73 ASP N N 15 115.9 0.2 . 1 . . . . 73 ASP N . 17144 1 822 . 1 1 74 74 VAL H H 1 9.38 0.02 . 1 . . . . 74 VAL H . 17144 1 823 . 1 1 74 74 VAL HA H 1 4.65 0.02 . 1 . . . . 74 VAL HA . 17144 1 824 . 1 1 74 74 VAL HB H 1 3.32 0.02 . 1 . . . . 74 VAL HB . 17144 1 825 . 1 1 74 74 VAL HG11 H 1 1.22 0.02 . 1 . . . . 74 VAL HG1 . 17144 1 826 . 1 1 74 74 VAL HG12 H 1 1.22 0.02 . 1 . . . . 74 VAL HG1 . 17144 1 827 . 1 1 74 74 VAL HG13 H 1 1.22 0.02 . 1 . . . . 74 VAL HG1 . 17144 1 828 . 1 1 74 74 VAL HG21 H 1 1.74 0.02 . 1 . . . . 74 VAL HG2 . 17144 1 829 . 1 1 74 74 VAL HG22 H 1 1.74 0.02 . 1 . . . . 74 VAL HG2 . 17144 1 830 . 1 1 74 74 VAL HG23 H 1 1.74 0.02 . 1 . . . . 74 VAL HG2 . 17144 1 831 . 1 1 74 74 VAL C C 13 170.3 0.2 . 1 . . . . 74 VAL C . 17144 1 832 . 1 1 74 74 VAL CA C 13 59.4 0.2 . 1 . . . . 74 VAL CA . 17144 1 833 . 1 1 74 74 VAL CB C 13 33.3 0.2 . 1 . . . . 74 VAL CB . 17144 1 834 . 1 1 74 74 VAL CG1 C 13 22.4 0.2 . 1 . . . . 74 VAL CG1 . 17144 1 835 . 1 1 74 74 VAL CG2 C 13 21.3 0.2 . 1 . . . . 74 VAL CG2 . 17144 1 836 . 1 1 74 74 VAL N N 15 117.4 0.2 . 1 . . . . 74 VAL N . 17144 1 837 . 1 1 75 75 PRO HA H 1 5.03 0.02 . 1 . . . . 75 PRO HA . 17144 1 838 . 1 1 75 75 PRO HB2 H 1 2.05 0.02 . 2 . . . . 75 PRO HB2 . 17144 1 839 . 1 1 75 75 PRO HB3 H 1 2.53 0.02 . 2 . . . . 75 PRO HB3 . 17144 1 840 . 1 1 75 75 PRO HD2 H 1 3.69 0.02 . 2 . . . . 75 PRO HD2 . 17144 1 841 . 1 1 75 75 PRO HD3 H 1 3.82 0.02 . 2 . . . . 75 PRO HD3 . 17144 1 842 . 1 1 75 75 PRO HG2 H 1 2.29 0.02 . 2 . . . . 75 PRO HG2 . 17144 1 843 . 1 1 75 75 PRO HG3 H 1 2.32 0.02 . 2 . . . . 75 PRO HG3 . 17144 1 844 . 1 1 75 75 PRO C C 13 179.2 0.2 . 1 . . . . 75 PRO C . 17144 1 845 . 1 1 75 75 PRO CA C 13 64.5 0.2 . 1 . . . . 75 PRO CA . 17144 1 846 . 1 1 75 75 PRO CB C 13 31.4 0.2 . 1 . . . . 75 PRO CB . 17144 1 847 . 1 1 75 75 PRO CD C 13 49.8 0.2 . 1 . . . . 75 PRO CD . 17144 1 848 . 1 1 75 75 PRO CG C 13 27.7 0.2 . 1 . . . . 75 PRO CG . 17144 1 849 . 1 1 76 76 GLY H H 1 9.42 0.02 . 1 . . . . 76 GLY H . 17144 1 850 . 1 1 76 76 GLY HA2 H 1 3.90 0.02 . 2 . . . . 76 GLY HA2 . 17144 1 851 . 1 1 76 76 GLY HA3 H 1 4.53 0.02 . 2 . . . . 76 GLY HA3 . 17144 1 852 . 1 1 76 76 GLY C C 13 176.6 0.2 . 1 . . . . 76 GLY C . 17144 1 853 . 1 1 76 76 GLY CA C 13 45.0 0.2 . 1 . . . . 76 GLY CA . 17144 1 854 . 1 1 76 76 GLY N N 15 112.7 0.2 . 1 . . . . 76 GLY N . 17144 1 855 . 1 1 77 77 THR H H 1 9.12 0.02 . 1 . . . . 77 THR H . 17144 1 856 . 1 1 77 77 THR HA H 1 4.94 0.02 . 1 . . . . 77 THR HA . 17144 1 857 . 1 1 77 77 THR HB H 1 5.57 0.02 . 1 . . . . 77 THR HB . 17144 1 858 . 1 1 77 77 THR HG21 H 1 2.86 0.02 . 1 . . . . 77 THR HG2 . 17144 1 859 . 1 1 77 77 THR HG22 H 1 2.86 0.02 . 1 . . . . 77 THR HG2 . 17144 1 860 . 1 1 77 77 THR HG23 H 1 2.86 0.02 . 1 . . . . 77 THR HG2 . 17144 1 861 . 1 1 77 77 THR C C 13 173.8 0.2 . 1 . . . . 77 THR C . 17144 1 862 . 1 1 77 77 THR CA C 13 62.4 0.2 . 1 . . . . 77 THR CA . 17144 1 863 . 1 1 77 77 THR CB C 13 70.2 0.2 . 1 . . . . 77 THR CB . 17144 1 864 . 1 1 77 77 THR CG2 C 13 21.5 0.2 . 1 . . . . 77 THR CG2 . 17144 1 865 . 1 1 77 77 THR N N 15 117.2 0.2 . 1 . . . . 77 THR N . 17144 1 866 . 1 1 78 78 LYS H H 1 7.93 0.02 . 1 . . . . 78 LYS H . 17144 1 867 . 1 1 78 78 LYS HA H 1 4.33 0.02 . 1 . . . . 78 LYS HA . 17144 1 868 . 1 1 78 78 LYS HB2 H 1 1.03 0.02 . 2 . . . . 78 LYS HB2 . 17144 1 869 . 1 1 78 78 LYS HB3 H 1 1.20 0.02 . 2 . . . . 78 LYS HB3 . 17144 1 870 . 1 1 78 78 LYS HD2 H 1 0.96 0.02 . 2 . . . . 78 LYS HD2 . 17144 1 871 . 1 1 78 78 LYS HD3 H 1 1.02 0.02 . 2 . . . . 78 LYS HD3 . 17144 1 872 . 1 1 78 78 LYS HE2 H 1 2.15 0.02 . 2 . . . . 78 LYS HE2 . 17144 1 873 . 1 1 78 78 LYS HE3 H 1 2.30 0.02 . 2 . . . . 78 LYS HE3 . 17144 1 874 . 1 1 78 78 LYS HG2 H 1 0.27 0.02 . 2 . . . . 78 LYS HG2 . 17144 1 875 . 1 1 78 78 LYS HG3 H 1 0.82 0.02 . 2 . . . . 78 LYS HG3 . 17144 1 876 . 1 1 78 78 LYS C C 13 173.6 0.2 . 1 . . . . 78 LYS C . 17144 1 877 . 1 1 78 78 LYS CA C 13 54.6 0.2 . 1 . . . . 78 LYS CA . 17144 1 878 . 1 1 78 78 LYS CB C 13 32.0 0.2 . 1 . . . . 78 LYS CB . 17144 1 879 . 1 1 78 78 LYS CD C 13 28.7 0.2 . 1 . . . . 78 LYS CD . 17144 1 880 . 1 1 78 78 LYS CE C 13 41.4 0.2 . 1 . . . . 78 LYS CE . 17144 1 881 . 1 1 78 78 LYS CG C 13 23.8 0.2 . 1 . . . . 78 LYS CG . 17144 1 882 . 1 1 78 78 LYS N N 15 123.6 0.2 . 1 . . . . 78 LYS N . 17144 1 883 . 1 1 79 79 MET H H 1 8.25 0.02 . 1 . . . . 79 MET H . 17144 1 884 . 1 1 79 79 MET HA H 1 0.14 0.02 . 1 . . . . 79 MET HA . 17144 1 885 . 1 1 79 79 MET HB2 H 1 10.38 0.02 . 2 . . . . 79 MET HB2 . 17144 1 886 . 1 1 79 79 MET HG2 H 1 0.29 0.02 . 2 . . . . 79 MET HG2 . 17144 1 887 . 1 1 79 79 MET HG3 H 1 1.57 0.02 . 2 . . . . 79 MET HG3 . 17144 1 888 . 1 1 79 79 MET C C 13 171.7 0.2 . 1 . . . . 79 MET C . 17144 1 889 . 1 1 79 79 MET CA C 13 65.5 0.2 . 1 . . . . 79 MET CA . 17144 1 890 . 1 1 79 79 MET CB C 13 5.3 0.2 . 1 . . . . 79 MET CB . 17144 1 891 . 1 1 79 79 MET CG C 13 67.1 0.2 . 1 . . . . 79 MET CG . 17144 1 892 . 1 1 79 79 MET N N 15 122.0 0.2 . 1 . . . . 79 MET N . 17144 1 893 . 1 1 80 80 PRO HA H 1 4.99 0.02 . 1 . . . . 80 PRO HA . 17144 1 894 . 1 1 80 80 PRO HB2 H 1 1.75 0.02 . 2 . . . . 80 PRO HB2 . 17144 1 895 . 1 1 80 80 PRO HB3 H 1 2.06 0.02 . 2 . . . . 80 PRO HB3 . 17144 1 896 . 1 1 80 80 PRO HD2 H 1 0.93 0.02 . 2 . . . . 80 PRO HD2 . 17144 1 897 . 1 1 80 80 PRO HD3 H 1 2.52 0.02 . 2 . . . . 80 PRO HD3 . 17144 1 898 . 1 1 80 80 PRO HG2 H 1 1.29 0.02 . 2 . . . . 80 PRO HG2 . 17144 1 899 . 1 1 80 80 PRO HG3 H 1 1.42 0.02 . 2 . . . . 80 PRO HG3 . 17144 1 900 . 1 1 80 80 PRO C C 13 174.1 0.2 . 1 . . . . 80 PRO C . 17144 1 901 . 1 1 80 80 PRO CA C 13 62.5 0.2 . 1 . . . . 80 PRO CA . 17144 1 902 . 1 1 80 80 PRO CB C 13 28.1 0.2 . 1 . . . . 80 PRO CB . 17144 1 903 . 1 1 80 80 PRO CD C 13 50.8 0.2 . 1 . . . . 80 PRO CD . 17144 1 904 . 1 1 80 80 PRO CG C 13 26.0 0.2 . 1 . . . . 80 PRO CG . 17144 1 905 . 1 1 81 81 TYR H H 1 8.10 0.02 . 1 . . . . 81 TYR H . 17144 1 906 . 1 1 81 81 TYR HA H 1 4.70 0.02 . 1 . . . . 81 TYR HA . 17144 1 907 . 1 1 81 81 TYR HB2 H 1 2.69 0.02 . 2 . . . . 81 TYR HB2 . 17144 1 908 . 1 1 81 81 TYR HB3 H 1 4.25 0.02 . 2 . . . . 81 TYR HB3 . 17144 1 909 . 1 1 81 81 TYR HD1 H 1 6.62 0.02 . 3 . . . . 81 TYR HD1 . 17144 1 910 . 1 1 81 81 TYR HE1 H 1 5.98 0.02 . 3 . . . . 81 TYR HE1 . 17144 1 911 . 1 1 81 81 TYR C C 13 175.5 0.2 . 1 . . . . 81 TYR C . 17144 1 912 . 1 1 81 81 TYR CA C 13 57.8 0.2 . 1 . . . . 81 TYR CA . 17144 1 913 . 1 1 81 81 TYR CB C 13 42.8 0.2 . 1 . . . . 81 TYR CB . 17144 1 914 . 1 1 81 81 TYR CD1 C 13 131.4 0.2 . 3 . . . . 81 TYR CD1 . 17144 1 915 . 1 1 81 81 TYR CE1 C 13 117.4 0.2 . 3 . . . . 81 TYR CE1 . 17144 1 916 . 1 1 81 81 TYR N N 15 123.9 0.2 . 1 . . . . 81 TYR N . 17144 1 917 . 1 1 82 82 MET H H 1 8.78 0.02 . 1 . . . . 82 MET H . 17144 1 918 . 1 1 82 82 MET HA H 1 4.52 0.02 . 1 . . . . 82 MET HA . 17144 1 919 . 1 1 82 82 MET HB2 H 1 1.97 0.02 . 2 . . . . 82 MET HB2 . 17144 1 920 . 1 1 82 82 MET HB3 H 1 2.04 0.02 . 2 . . . . 82 MET HB3 . 17144 1 921 . 1 1 82 82 MET HE1 H 1 2.08 0.02 . 1 . . . . 82 MET HE . 17144 1 922 . 1 1 82 82 MET HE2 H 1 2.08 0.02 . 1 . . . . 82 MET HE . 17144 1 923 . 1 1 82 82 MET HE3 H 1 2.08 0.02 . 1 . . . . 82 MET HE . 17144 1 924 . 1 1 82 82 MET HG2 H 1 2.52 0.02 . 2 . . . . 82 MET HG2 . 17144 1 925 . 1 1 82 82 MET HG3 H 1 2.66 0.02 . 2 . . . . 82 MET HG3 . 17144 1 926 . 1 1 82 82 MET C C 13 176.1 0.2 . 1 . . . . 82 MET C . 17144 1 927 . 1 1 82 82 MET CA C 13 57.7 0.2 . 1 . . . . 82 MET CA . 17144 1 928 . 1 1 82 82 MET CB C 13 32.1 0.2 . 1 . . . . 82 MET CB . 17144 1 929 . 1 1 82 82 MET CE C 13 16.8 0.2 . 1 . . . . 82 MET CE . 17144 1 930 . 1 1 82 82 MET CG C 13 32.0 0.2 . 1 . . . . 82 MET CG . 17144 1 931 . 1 1 82 82 MET N N 15 127.0 0.2 . 1 . . . . 82 MET N . 17144 1 932 . 1 1 83 83 GLY H H 1 5.31 0.02 . 1 . . . . 83 GLY H . 17144 1 933 . 1 1 83 83 GLY HA2 H 1 3.48 0.02 . 2 . . . . 83 GLY HA2 . 17144 1 934 . 1 1 83 83 GLY HA3 H 1 4.61 0.02 . 2 . . . . 83 GLY HA3 . 17144 1 935 . 1 1 83 83 GLY C C 13 171.1 0.2 . 1 . . . . 83 GLY C . 17144 1 936 . 1 1 83 83 GLY CA C 13 43.8 0.2 . 1 . . . . 83 GLY CA . 17144 1 937 . 1 1 83 83 GLY N N 15 103.5 0.2 . 1 . . . . 83 GLY N . 17144 1 938 . 1 1 84 84 MET H H 1 8.27 0.02 . 1 . . . . 84 MET H . 17144 1 939 . 1 1 84 84 MET HA H 1 4.19 0.02 . 1 . . . . 84 MET HA . 17144 1 940 . 1 1 84 84 MET HB2 H 1 1.22 0.02 . 2 . . . . 84 MET HB2 . 17144 1 941 . 1 1 84 84 MET HB3 H 1 1.73 0.02 . 2 . . . . 84 MET HB3 . 17144 1 942 . 1 1 84 84 MET HE1 H 1 1.08 0.02 . 1 . . . . 84 MET HE . 17144 1 943 . 1 1 84 84 MET HE2 H 1 1.08 0.02 . 1 . . . . 84 MET HE . 17144 1 944 . 1 1 84 84 MET HE3 H 1 1.08 0.02 . 1 . . . . 84 MET HE . 17144 1 945 . 1 1 84 84 MET HG2 H 1 1.90 0.02 . 2 . . . . 84 MET HG2 . 17144 1 946 . 1 1 84 84 MET HG3 H 1 2.07 0.02 . 2 . . . . 84 MET HG3 . 17144 1 947 . 1 1 84 84 MET C C 13 174.6 0.2 . 1 . . . . 84 MET C . 17144 1 948 . 1 1 84 84 MET CA C 13 54.2 0.2 . 1 . . . . 84 MET CA . 17144 1 949 . 1 1 84 84 MET CB C 13 34.3 0.2 . 1 . . . . 84 MET CB . 17144 1 950 . 1 1 84 84 MET CE C 13 16.4 0.2 . 1 . . . . 84 MET CE . 17144 1 951 . 1 1 84 84 MET CG C 13 31.4 0.2 . 1 . . . . 84 MET CG . 17144 1 952 . 1 1 84 84 MET N N 15 124.6 0.2 . 1 . . . . 84 MET N . 17144 1 953 . 1 1 85 85 ALA H H 1 8.38 0.02 . 1 . . . . 85 ALA H . 17144 1 954 . 1 1 85 85 ALA HA H 1 4.07 0.02 . 1 . . . . 85 ALA HA . 17144 1 955 . 1 1 85 85 ALA HB1 H 1 1.31 0.02 . 1 . . . . 85 ALA HB . 17144 1 956 . 1 1 85 85 ALA HB2 H 1 1.31 0.02 . 1 . . . . 85 ALA HB . 17144 1 957 . 1 1 85 85 ALA HB3 H 1 1.31 0.02 . 1 . . . . 85 ALA HB . 17144 1 958 . 1 1 85 85 ALA C C 13 177.8 0.2 . 1 . . . . 85 ALA C . 17144 1 959 . 1 1 85 85 ALA CA C 13 54.6 0.2 . 1 . . . . 85 ALA CA . 17144 1 960 . 1 1 85 85 ALA CB C 13 19.4 0.2 . 1 . . . . 85 ALA CB . 17144 1 961 . 1 1 85 85 ALA N N 15 128.5 0.2 . 1 . . . . 85 ALA N . 17144 1 962 . 1 1 86 86 ASN H H 1 8.17 0.02 . 1 . . . . 86 ASN H . 17144 1 963 . 1 1 86 86 ASN HA H 1 4.62 0.02 . 1 . . . . 86 ASN HA . 17144 1 964 . 1 1 86 86 ASN HB2 H 1 2.56 0.02 . 2 . . . . 86 ASN HB2 . 17144 1 965 . 1 1 86 86 ASN HB3 H 1 2.74 0.02 . 2 . . . . 86 ASN HB3 . 17144 1 966 . 1 1 86 86 ASN HD21 H 1 6.91 0.02 . 2 . . . . 86 ASN HD21 . 17144 1 967 . 1 1 86 86 ASN HD22 H 1 7.50 0.02 . 2 . . . . 86 ASN HD22 . 17144 1 968 . 1 1 86 86 ASN C C 13 175.6 0.2 . 1 . . . . 86 ASN C . 17144 1 969 . 1 1 86 86 ASN CA C 13 53.1 0.2 . 1 . . . . 86 ASN CA . 17144 1 970 . 1 1 86 86 ASN CB C 13 39.1 0.2 . 1 . . . . 86 ASN CB . 17144 1 971 . 1 1 86 86 ASN CG C 13 176.1 0.2 . 1 . . . . 86 ASN CG . 17144 1 972 . 1 1 86 86 ASN N N 15 116.6 0.2 . 1 . . . . 86 ASN N . 17144 1 973 . 1 1 86 86 ASN ND2 N 15 113.4 0.2 . 1 . . . . 86 ASN ND2 . 17144 1 974 . 1 1 87 87 ALA H H 1 9.02 0.02 . 1 . . . . 87 ALA H . 17144 1 975 . 1 1 87 87 ALA HA H 1 3.69 0.02 . 1 . . . . 87 ALA HA . 17144 1 976 . 1 1 87 87 ALA HB1 H 1 1.42 0.02 . 1 . . . . 87 ALA HB . 17144 1 977 . 1 1 87 87 ALA HB2 H 1 1.42 0.02 . 1 . . . . 87 ALA HB . 17144 1 978 . 1 1 87 87 ALA HB3 H 1 1.42 0.02 . 1 . . . . 87 ALA HB . 17144 1 979 . 1 1 87 87 ALA C C 13 180.1 0.2 . 1 . . . . 87 ALA C . 17144 1 980 . 1 1 87 87 ALA CA C 13 55.5 0.2 . 1 . . . . 87 ALA CA . 17144 1 981 . 1 1 87 87 ALA CB C 13 19.0 0.2 . 1 . . . . 87 ALA CB . 17144 1 982 . 1 1 87 87 ALA N N 15 130.2 0.2 . 1 . . . . 87 ALA N . 17144 1 983 . 1 1 88 88 THR H H 1 8.11 0.02 . 1 . . . . 88 THR H . 17144 1 984 . 1 1 88 88 THR HA H 1 3.83 0.02 . 1 . . . . 88 THR HA . 17144 1 985 . 1 1 88 88 THR HB H 1 4.20 0.02 . 1 . . . . 88 THR HB . 17144 1 986 . 1 1 88 88 THR HG21 H 1 1.13 0.02 . 1 . . . . 88 THR HG2 . 17144 1 987 . 1 1 88 88 THR HG22 H 1 1.13 0.02 . 1 . . . . 88 THR HG2 . 17144 1 988 . 1 1 88 88 THR HG23 H 1 1.13 0.02 . 1 . . . . 88 THR HG2 . 17144 1 989 . 1 1 88 88 THR C C 13 175.6 0.2 . 1 . . . . 88 THR C . 17144 1 990 . 1 1 88 88 THR CA C 13 65.8 0.2 . 1 . . . . 88 THR CA . 17144 1 991 . 1 1 88 88 THR CB C 13 67.8 0.2 . 1 . . . . 88 THR CB . 17144 1 992 . 1 1 88 88 THR CG2 C 13 22.2 0.2 . 1 . . . . 88 THR CG2 . 17144 1 993 . 1 1 88 88 THR N N 15 115.8 0.2 . 1 . . . . 88 THR N . 17144 1 994 . 1 1 89 89 ASP H H 1 7.29 0.02 . 1 . . . . 89 ASP H . 17144 1 995 . 1 1 89 89 ASP HA H 1 3.89 0.02 . 1 . . . . 89 ASP HA . 17144 1 996 . 1 1 89 89 ASP HB2 H 1 2.53 0.02 . 2 . . . . 89 ASP HB2 . 17144 1 997 . 1 1 89 89 ASP HB3 H 1 2.64 0.02 . 2 . . . . 89 ASP HB3 . 17144 1 998 . 1 1 89 89 ASP C C 13 177.2 0.2 . 1 . . . . 89 ASP C . 17144 1 999 . 1 1 89 89 ASP CA C 13 57.3 0.2 . 1 . . . . 89 ASP CA . 17144 1 1000 . 1 1 89 89 ASP CB C 13 39.2 0.2 . 1 . . . . 89 ASP CB . 17144 1 1001 . 1 1 89 89 ASP N N 15 123.3 0.2 . 1 . . . . 89 ASP N . 17144 1 1002 . 1 1 90 90 ARG H H 1 7.56 0.02 . 1 . . . . 90 ARG H . 17144 1 1003 . 1 1 90 90 ARG HA H 1 3.41 0.02 . 1 . . . . 90 ARG HA . 17144 1 1004 . 1 1 90 90 ARG HB2 H 1 1.30 0.02 . 2 . . . . 90 ARG HB2 . 17144 1 1005 . 1 1 90 90 ARG HB3 H 1 1.70 0.02 . 2 . . . . 90 ARG HB3 . 17144 1 1006 . 1 1 90 90 ARG HD2 H 1 3.11 0.02 . 2 . . . . 90 ARG HD2 . 17144 1 1007 . 1 1 90 90 ARG HD3 H 1 3.27 0.02 . 2 . . . . 90 ARG HD3 . 17144 1 1008 . 1 1 90 90 ARG HE H 1 8.15 0.02 . 1 . . . . 90 ARG HE . 17144 1 1009 . 1 1 90 90 ARG HG2 H 1 0.77 0.02 . 2 . . . . 90 ARG HG2 . 17144 1 1010 . 1 1 90 90 ARG HG3 H 1 1.47 0.02 . 2 . . . . 90 ARG HG3 . 17144 1 1011 . 1 1 90 90 ARG HH11 H 1 6.83 0.02 . 1 . . . . 90 ARG HH11 . 17144 1 1012 . 1 1 90 90 ARG C C 13 177.6 0.2 . 1 . . . . 90 ARG C . 17144 1 1013 . 1 1 90 90 ARG CA C 13 60.3 0.2 . 1 . . . . 90 ARG CA . 17144 1 1014 . 1 1 90 90 ARG CB C 13 31.3 0.2 . 1 . . . . 90 ARG CB . 17144 1 1015 . 1 1 90 90 ARG CD C 13 43.2 0.2 . 1 . . . . 90 ARG CD . 17144 1 1016 . 1 1 90 90 ARG CG C 13 28.5 0.2 . 1 . . . . 90 ARG CG . 17144 1 1017 . 1 1 90 90 ARG CZ C 13 158.8 0.2 . 1 . . . . 90 ARG CZ . 17144 1 1018 . 1 1 90 90 ARG N N 15 116.9 0.2 . 1 . . . . 90 ARG N . 17144 1 1019 . 1 1 90 90 ARG NE N 15 83.3 0.2 . 1 . . . . 90 ARG NE . 17144 1 1020 . 1 1 90 90 ARG NH1 N 15 70.5 0.2 . 1 . . . . 90 ARG NH1 . 17144 1 1021 . 1 1 91 91 ALA H H 1 7.70 0.02 . 1 . . . . 91 ALA H . 17144 1 1022 . 1 1 91 91 ALA HA H 1 3.72 0.02 . 1 . . . . 91 ALA HA . 17144 1 1023 . 1 1 91 91 ALA HB1 H 1 1.36 0.02 . 1 . . . . 91 ALA HB . 17144 1 1024 . 1 1 91 91 ALA HB2 H 1 1.36 0.02 . 1 . . . . 91 ALA HB . 17144 1 1025 . 1 1 91 91 ALA HB3 H 1 1.36 0.02 . 1 . . . . 91 ALA HB . 17144 1 1026 . 1 1 91 91 ALA C C 13 180.7 0.2 . 1 . . . . 91 ALA C . 17144 1 1027 . 1 1 91 91 ALA CA C 13 54.8 0.2 . 1 . . . . 91 ALA CA . 17144 1 1028 . 1 1 91 91 ALA CB C 13 17.5 0.2 . 1 . . . . 91 ALA CB . 17144 1 1029 . 1 1 91 91 ALA N N 15 120.4 0.2 . 1 . . . . 91 ALA N . 17144 1 1030 . 1 1 92 92 ASP H H 1 7.89 0.02 . 1 . . . . 92 ASP H . 17144 1 1031 . 1 1 92 92 ASP HA H 1 4.12 0.02 . 1 . . . . 92 ASP HA . 17144 1 1032 . 1 1 92 92 ASP HB2 H 1 2.45 0.02 . 2 . . . . 92 ASP HB2 . 17144 1 1033 . 1 1 92 92 ASP HB3 H 1 2.62 0.02 . 2 . . . . 92 ASP HB3 . 17144 1 1034 . 1 1 92 92 ASP C C 13 177.9 0.2 . 1 . . . . 92 ASP C . 17144 1 1035 . 1 1 92 92 ASP CA C 13 57.5 0.2 . 1 . . . . 92 ASP CA . 17144 1 1036 . 1 1 92 92 ASP CB C 13 38.9 0.2 . 1 . . . . 92 ASP CB . 17144 1 1037 . 1 1 92 92 ASP N N 15 121.1 0.2 . 1 . . . . 92 ASP N . 17144 1 1038 . 1 1 93 93 VAL H H 1 7.98 0.02 . 1 . . . . 93 VAL H . 17144 1 1039 . 1 1 93 93 VAL HA H 1 3.07 0.02 . 1 . . . . 93 VAL HA . 17144 1 1040 . 1 1 93 93 VAL HB H 1 1.34 0.02 . 1 . . . . 93 VAL HB . 17144 1 1041 . 1 1 93 93 VAL HG11 H 1 -0.34 0.02 . 1 . . . . 93 VAL HG1 . 17144 1 1042 . 1 1 93 93 VAL HG12 H 1 -0.34 0.02 . 1 . . . . 93 VAL HG1 . 17144 1 1043 . 1 1 93 93 VAL HG13 H 1 -0.34 0.02 . 1 . . . . 93 VAL HG1 . 17144 1 1044 . 1 1 93 93 VAL HG21 H 1 0.34 0.02 . 1 . . . . 93 VAL HG2 . 17144 1 1045 . 1 1 93 93 VAL HG22 H 1 0.34 0.02 . 1 . . . . 93 VAL HG2 . 17144 1 1046 . 1 1 93 93 VAL HG23 H 1 0.34 0.02 . 1 . . . . 93 VAL HG2 . 17144 1 1047 . 1 1 93 93 VAL C C 13 177.4 0.2 . 1 . . . . 93 VAL C . 17144 1 1048 . 1 1 93 93 VAL CA C 13 66.9 0.2 . 1 . . . . 93 VAL CA . 17144 1 1049 . 1 1 93 93 VAL CB C 13 30.5 0.2 . 1 . . . . 93 VAL CB . 17144 1 1050 . 1 1 93 93 VAL CG1 C 13 21.3 0.2 . 1 . . . . 93 VAL CG1 . 17144 1 1051 . 1 1 93 93 VAL CG2 C 13 24.5 0.2 . 1 . . . . 93 VAL CG2 . 17144 1 1052 . 1 1 93 93 VAL N N 15 121.6 0.2 . 1 . . . . 93 VAL N . 17144 1 1053 . 1 1 94 94 VAL H H 1 8.34 0.02 . 1 . . . . 94 VAL H . 17144 1 1054 . 1 1 94 94 VAL HA H 1 2.74 0.02 . 1 . . . . 94 VAL HA . 17144 1 1055 . 1 1 94 94 VAL HB H 1 1.90 0.02 . 1 . . . . 94 VAL HB . 17144 1 1056 . 1 1 94 94 VAL HG11 H 1 0.78 0.02 . 1 . . . . 94 VAL HG1 . 17144 1 1057 . 1 1 94 94 VAL HG12 H 1 0.78 0.02 . 1 . . . . 94 VAL HG1 . 17144 1 1058 . 1 1 94 94 VAL HG13 H 1 0.78 0.02 . 1 . . . . 94 VAL HG1 . 17144 1 1059 . 1 1 94 94 VAL HG21 H 1 0.54 0.02 . 1 . . . . 94 VAL HG2 . 17144 1 1060 . 1 1 94 94 VAL HG22 H 1 0.54 0.02 . 1 . . . . 94 VAL HG2 . 17144 1 1061 . 1 1 94 94 VAL HG23 H 1 0.54 0.02 . 1 . . . . 94 VAL HG2 . 17144 1 1062 . 1 1 94 94 VAL C C 13 176.4 0.2 . 1 . . . . 94 VAL C . 17144 1 1063 . 1 1 94 94 VAL CA C 13 67.8 0.2 . 1 . . . . 94 VAL CA . 17144 1 1064 . 1 1 94 94 VAL CB C 13 30.9 0.2 . 1 . . . . 94 VAL CB . 17144 1 1065 . 1 1 94 94 VAL CG1 C 13 21.7 0.2 . 1 . . . . 94 VAL CG1 . 17144 1 1066 . 1 1 94 94 VAL CG2 C 13 24.0 0.2 . 1 . . . . 94 VAL CG2 . 17144 1 1067 . 1 1 94 94 VAL N N 15 121.1 0.2 . 1 . . . . 94 VAL N . 17144 1 1068 . 1 1 95 95 ALA H H 1 7.68 0.02 . 1 . . . . 95 ALA H . 17144 1 1069 . 1 1 95 95 ALA HA H 1 3.87 0.02 . 1 . . . . 95 ALA HA . 17144 1 1070 . 1 1 95 95 ALA HB1 H 1 1.21 0.02 . 1 . . . . 95 ALA HB . 17144 1 1071 . 1 1 95 95 ALA HB2 H 1 1.21 0.02 . 1 . . . . 95 ALA HB . 17144 1 1072 . 1 1 95 95 ALA HB3 H 1 1.21 0.02 . 1 . . . . 95 ALA HB . 17144 1 1073 . 1 1 95 95 ALA C C 13 180.5 0.2 . 1 . . . . 95 ALA C . 17144 1 1074 . 1 1 95 95 ALA CA C 13 54.5 0.2 . 1 . . . . 95 ALA CA . 17144 1 1075 . 1 1 95 95 ALA CB C 13 18.0 0.2 . 1 . . . . 95 ALA CB . 17144 1 1076 . 1 1 95 95 ALA N N 15 120.8 0.2 . 1 . . . . 95 ALA N . 17144 1 1077 . 1 1 96 96 TYR H H 1 7.70 0.02 . 1 . . . . 96 TYR H . 17144 1 1078 . 1 1 96 96 TYR HA H 1 4.15 0.02 . 1 . . . . 96 TYR HA . 17144 1 1079 . 1 1 96 96 TYR HB2 H 1 2.65 0.02 . 2 . . . . 96 TYR HB2 . 17144 1 1080 . 1 1 96 96 TYR HB3 H 1 2.99 0.02 . 2 . . . . 96 TYR HB3 . 17144 1 1081 . 1 1 96 96 TYR C C 13 178.4 0.2 . 1 . . . . 96 TYR C . 17144 1 1082 . 1 1 96 96 TYR CA C 13 60.6 0.2 . 1 . . . . 96 TYR CA . 17144 1 1083 . 1 1 96 96 TYR CB C 13 37.0 0.2 . 1 . . . . 96 TYR CB . 17144 1 1084 . 1 1 96 96 TYR N N 15 117.8 0.2 . 1 . . . . 96 TYR N . 17144 1 1085 . 1 1 97 97 LEU H H 1 8.45 0.02 . 1 . . . . 97 LEU H . 17144 1 1086 . 1 1 97 97 LEU HA H 1 3.16 0.02 . 1 . . . . 97 LEU HA . 17144 1 1087 . 1 1 97 97 LEU HB2 H 1 0.61 0.02 . 2 . . . . 97 LEU HB2 . 17144 1 1088 . 1 1 97 97 LEU HB3 H 1 1.60 0.02 . 2 . . . . 97 LEU HB3 . 17144 1 1089 . 1 1 97 97 LEU HD11 H 1 -0.57 0.02 . 1 . . . . 97 LEU HD1 . 17144 1 1090 . 1 1 97 97 LEU HD12 H 1 -0.57 0.02 . 1 . . . . 97 LEU HD1 . 17144 1 1091 . 1 1 97 97 LEU HD13 H 1 -0.57 0.02 . 1 . . . . 97 LEU HD1 . 17144 1 1092 . 1 1 97 97 LEU HD21 H 1 -0.27 0.02 . 1 . . . . 97 LEU HD2 . 17144 1 1093 . 1 1 97 97 LEU HD22 H 1 -0.27 0.02 . 1 . . . . 97 LEU HD2 . 17144 1 1094 . 1 1 97 97 LEU HD23 H 1 -0.27 0.02 . 1 . . . . 97 LEU HD2 . 17144 1 1095 . 1 1 97 97 LEU HG H 1 1.27 0.02 . 1 . . . . 97 LEU HG . 17144 1 1096 . 1 1 97 97 LEU C C 13 178.7 0.2 . 1 . . . . 97 LEU C . 17144 1 1097 . 1 1 97 97 LEU CA C 13 57.3 0.2 . 1 . . . . 97 LEU CA . 17144 1 1098 . 1 1 97 97 LEU CB C 13 39.8 0.2 . 1 . . . . 97 LEU CB . 17144 1 1099 . 1 1 97 97 LEU CD1 C 13 25.2 0.2 . 1 . . . . 97 LEU CD1 . 17144 1 1100 . 1 1 97 97 LEU CD2 C 13 22.4 0.2 . 1 . . . . 97 LEU CD2 . 17144 1 1101 . 1 1 97 97 LEU CG C 13 25.5 0.2 . 1 . . . . 97 LEU CG . 17144 1 1102 . 1 1 97 97 LEU N N 15 121.4 0.2 . 1 . . . . 97 LEU N . 17144 1 1103 . 1 1 98 98 GLN H H 1 7.66 0.02 . 1 . . . . 98 GLN H . 17144 1 1104 . 1 1 98 98 GLN HA H 1 3.10 0.02 . 1 . . . . 98 GLN HA . 17144 1 1105 . 1 1 98 98 GLN HB2 H 1 1.41 0.02 . 2 . . . . 98 GLN HB2 . 17144 1 1106 . 1 1 98 98 GLN HB3 H 1 1.63 0.02 . 2 . . . . 98 GLN HB3 . 17144 1 1107 . 1 1 98 98 GLN HE21 H 1 6.38 0.02 . 2 . . . . 98 GLN HE21 . 17144 1 1108 . 1 1 98 98 GLN HE22 H 1 6.53 0.02 . 2 . . . . 98 GLN HE22 . 17144 1 1109 . 1 1 98 98 GLN HG2 H 1 1.06 0.02 . 2 . . . . 98 GLN HG2 . 17144 1 1110 . 1 1 98 98 GLN HG3 H 1 1.27 0.02 . 2 . . . . 98 GLN HG3 . 17144 1 1111 . 1 1 98 98 GLN C C 13 176.3 0.2 . 1 . . . . 98 GLN C . 17144 1 1112 . 1 1 98 98 GLN CA C 13 58.2 0.2 . 1 . . . . 98 GLN CA . 17144 1 1113 . 1 1 98 98 GLN CB C 13 28.2 0.2 . 1 . . . . 98 GLN CB . 17144 1 1114 . 1 1 98 98 GLN CD C 13 179.3 0.2 . 1 . . . . 98 GLN CD . 17144 1 1115 . 1 1 98 98 GLN CG C 13 33.4 0.2 . 1 . . . . 98 GLN CG . 17144 1 1116 . 1 1 98 98 GLN N N 15 117.4 0.2 . 1 . . . . 98 GLN N . 17144 1 1117 . 1 1 98 98 GLN NE2 N 15 109.3 0.2 . 1 . . . . 98 GLN NE2 . 17144 1 1118 . 1 1 99 99 THR H H 1 7.30 0.02 . 1 . . . . 99 THR H . 17144 1 1119 . 1 1 99 99 THR HA H 1 4.13 0.02 . 1 . . . . 99 THR HA . 17144 1 1120 . 1 1 99 99 THR HB H 1 4.25 0.02 . 1 . . . . 99 THR HB . 17144 1 1121 . 1 1 99 99 THR HG21 H 1 1.25 0.02 . 1 . . . . 99 THR HG2 . 17144 1 1122 . 1 1 99 99 THR HG22 H 1 1.25 0.02 . 1 . . . . 99 THR HG2 . 17144 1 1123 . 1 1 99 99 THR HG23 H 1 1.25 0.02 . 1 . . . . 99 THR HG2 . 17144 1 1124 . 1 1 99 99 THR C C 13 174.9 0.2 . 1 . . . . 99 THR C . 17144 1 1125 . 1 1 99 99 THR CA C 13 62.4 0.2 . 1 . . . . 99 THR CA . 17144 1 1126 . 1 1 99 99 THR CB C 13 69.9 0.2 . 1 . . . . 99 THR CB . 17144 1 1127 . 1 1 99 99 THR CG2 C 13 21.5 0.2 . 1 . . . . 99 THR CG2 . 17144 1 1128 . 1 1 99 99 THR N N 15 107.5 0.2 . 1 . . . . 99 THR N . 17144 1 1129 . 1 1 100 100 LEU H H 1 6.79 0.02 . 1 . . . . 100 LEU H . 17144 1 1130 . 1 1 100 100 LEU HA H 1 4.25 0.02 . 1 . . . . 100 LEU HA . 17144 1 1131 . 1 1 100 100 LEU HB2 H 1 1.38 0.02 . 2 . . . . 100 LEU HB2 . 17144 1 1132 . 1 1 100 100 LEU HB3 H 1 1.91 0.02 . 2 . . . . 100 LEU HB3 . 17144 1 1133 . 1 1 100 100 LEU HD11 H 1 0.25 0.02 . 1 . . . . 100 LEU HD1 . 17144 1 1134 . 1 1 100 100 LEU HD12 H 1 0.25 0.02 . 1 . . . . 100 LEU HD1 . 17144 1 1135 . 1 1 100 100 LEU HD13 H 1 0.25 0.02 . 1 . . . . 100 LEU HD1 . 17144 1 1136 . 1 1 100 100 LEU HD21 H 1 0.30 0.02 . 1 . . . . 100 LEU HD2 . 17144 1 1137 . 1 1 100 100 LEU HD22 H 1 0.30 0.02 . 1 . . . . 100 LEU HD2 . 17144 1 1138 . 1 1 100 100 LEU HD23 H 1 0.30 0.02 . 1 . . . . 100 LEU HD2 . 17144 1 1139 . 1 1 100 100 LEU HG H 1 1.19 0.02 . 1 . . . . 100 LEU HG . 17144 1 1140 . 1 1 100 100 LEU C C 13 177.4 0.2 . 1 . . . . 100 LEU C . 17144 1 1141 . 1 1 100 100 LEU CA C 13 54.2 0.2 . 1 . . . . 100 LEU CA . 17144 1 1142 . 1 1 100 100 LEU CB C 13 40.3 0.2 . 1 . . . . 100 LEU CB . 17144 1 1143 . 1 1 100 100 LEU CD1 C 13 20.5 0.2 . 1 . . . . 100 LEU CD1 . 17144 1 1144 . 1 1 100 100 LEU CD2 C 13 26.1 0.2 . 1 . . . . 100 LEU CD2 . 17144 1 1145 . 1 1 100 100 LEU CG C 13 25.3 0.2 . 1 . . . . 100 LEU CG . 17144 1 1146 . 1 1 100 100 LEU N N 15 119.9 0.2 . 1 . . . . 100 LEU N . 17144 1 1147 . 1 1 101 101 GLY H H 1 8.22 0.02 . 1 . . . . 101 GLY H . 17144 1 1148 . 1 1 101 101 GLY HA2 H 1 3.83 0.02 . 2 . . . . 101 GLY HA2 . 17144 1 1149 . 1 1 101 101 GLY HA3 H 1 4.14 0.02 . 2 . . . . 101 GLY HA3 . 17144 1 1150 . 1 1 101 101 GLY C C 13 172.9 0.2 . 1 . . . . 101 GLY C . 17144 1 1151 . 1 1 101 101 GLY CA C 13 45.1 0.2 . 1 . . . . 101 GLY CA . 17144 1 1152 . 1 1 101 101 GLY N N 15 113.5 0.2 . 1 . . . . 101 GLY N . 17144 1 1153 . 1 1 102 102 LYS H H 1 7.90 0.02 . 1 . . . . 102 LYS H . 17144 1 1154 . 1 1 102 102 LYS HA H 1 4.08 0.02 . 1 . . . . 102 LYS HA . 17144 1 1155 . 1 1 102 102 LYS HB2 H 1 1.68 0.02 . 2 . . . . 102 LYS HB2 . 17144 1 1156 . 1 1 102 102 LYS HB3 H 1 1.72 0.02 . 2 . . . . 102 LYS HB3 . 17144 1 1157 . 1 1 102 102 LYS HD2 H 1 1.61 0.02 . 2 . . . . 102 LYS HD2 . 17144 1 1158 . 1 1 102 102 LYS HD3 H 1 1.67 0.02 . 2 . . . . 102 LYS HD3 . 17144 1 1159 . 1 1 102 102 LYS HE2 H 1 2.89 0.02 . 2 . . . . 102 LYS HE2 . 17144 1 1160 . 1 1 102 102 LYS HE3 H 1 2.98 0.02 . 2 . . . . 102 LYS HE3 . 17144 1 1161 . 1 1 102 102 LYS HG2 H 1 1.33 0.02 . 2 . . . . 102 LYS HG2 . 17144 1 1162 . 1 1 102 102 LYS HG3 H 1 1.35 0.02 . 2 . . . . 102 LYS HG3 . 17144 1 1163 . 1 1 102 102 LYS C C 13 180.7 0.2 . 1 . . . . 102 LYS C . 17144 1 1164 . 1 1 102 102 LYS CA C 13 57.6 0.2 . 1 . . . . 102 LYS CA . 17144 1 1165 . 1 1 102 102 LYS CB C 13 33.8 0.2 . 1 . . . . 102 LYS CB . 17144 1 1166 . 1 1 102 102 LYS CD C 13 29.3 0.2 . 1 . . . . 102 LYS CD . 17144 1 1167 . 1 1 102 102 LYS CE C 13 42.2 0.2 . 1 . . . . 102 LYS CE . 17144 1 1168 . 1 1 102 102 LYS CG C 13 24.9 0.2 . 1 . . . . 102 LYS CG . 17144 1 1169 . 1 1 102 102 LYS N N 15 124.4 0.2 . 1 . . . . 102 LYS N . 17144 1 1170 . 2 2 1 1 HEM HAA1 H 1 13.58 0.02 . 2 . . . . 999 HEM HAA1 . 17144 1 1171 . 2 2 1 1 HEM HAA2 H 1 15.74 0.02 . 2 . . . . 999 HEM HAA2 . 17144 1 1172 . 2 2 1 1 HEM HAB H 1 -1.31 0.02 . 1 . . . . 999 HEM HAB . 17144 1 1173 . 2 2 1 1 HEM HAD1 H 1 3.71 0.02 . 1 . . . . 999 HEM HAD1 . 17144 1 1174 . 2 2 1 1 HEM HAD2 H 1 -3.28 0.02 . 1 . . . . 999 HEM HAD2 . 17144 1 1175 . 2 2 1 1 HEM HBA1 H 1 -0.32 0.02 . 1 . . . . 999 HEM HBA1 . 17144 1 1176 . 2 2 1 1 HEM HBA2 H 1 1.14 0.02 . 1 . . . . 999 HEM HBA2 . 17144 1 1177 . 2 2 1 1 HEM HBB H 1 -1.91 0.02 . 1 . . . . 999 HEM HBB . 17144 1 1178 . 2 2 1 1 HEM HBC H 1 2.99 0.02 . 1 . . . . 999 HEM HBC . 17144 1 1179 . 2 2 1 1 HEM HMA H 1 35.30 0.02 . 1 . . . . 999 HEM HMA . 17144 1 1180 . 2 2 1 1 HEM HMB H 1 9.07 0.02 . 1 . . . . 999 HEM HMB . 17144 1 1181 . 2 2 1 1 HEM HMC H 1 32.86 0.02 . 1 . . . . 999 HEM HMC . 17144 1 1182 . 2 2 1 1 HEM HMD H 1 11.21 0.02 . 1 . . . . 999 HEM HMD . 17144 1 1183 . 2 2 1 1 HEM CAA C 13 -29.6 0.2 . 1 . . . . 999 HEM CAA . 17144 1 1184 . 2 2 1 1 HEM CAB C 13 10.5 0.2 . 1 . . . . 999 HEM CAB . 17144 1 1185 . 2 2 1 1 HEM CAD C 13 1.75 0.2 . 1 . . . . 999 HEM CAD . 17144 1 1186 . 2 2 1 1 HEM CBA C 13 123.2 0.2 . 1 . . . . 999 HEM CBA . 17144 1 1187 . 2 2 1 1 HEM CBB C 13 34.9 0.2 . 1 . . . . 999 HEM CBB . 17144 1 1188 . 2 2 1 1 HEM CBC C 13 101.9 0.2 . 1 . . . . 999 HEM CBC . 17144 1 1189 . 2 2 1 1 HEM CMB C 13 -22.7 0.2 . 1 . . . . 999 HEM CMB . 17144 1 1190 . 2 2 1 1 HEM CMD C 13 -24.9 0.2 . 1 . . . . 999 HEM CMD . 17144 1 stop_ save_