data_5115 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5115 _Entry.Title ; Solution structure of Pyrobaculum aerophilum DsrC, an archaeal homologue of the gamma subunit of dissimilatory sulfite reductase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-08-17 _Entry.Accession_date 2001-08-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 J. Cort . R. . 5115 2 S. Mariappan . V. . 5115 3 C. Kim . Y. . 5115 4 M. Park . S. . 5115 5 T. Peat . S. . 5115 6 G. Waldo . S. . 5115 7 T. Terwilliger . C. . 5115 8 M. Kennedy . A. . 5115 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5115 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 633 5115 '13C chemical shifts' 444 5115 '15N chemical shifts' 103 5115 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-01-24 . update author 'correction of a few chemical shifts' 5115 2 . . 2002-01-23 . original author 'original release' 5115 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5116 'reduced form' 5115 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5115 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21579721 _Citation.DOI . _Citation.PubMed_ID 11722571 _Citation.Full_citation . _Citation.Title ; Solution structure of Pyrobaculum aerophilum DsrC, an archaeal homologue of the gamma subunit of dissimilatory sulfite reductase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 268 _Citation.Journal_issue 22 _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 5842 _Citation.Page_last 5850 _Citation.Year 2001 _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 J. Cort . R. . 5115 1 2 S. Mariappan . V. . 5115 1 3 C. Kim . Y. . 5115 1 4 M. Park . S. . 5115 1 5 T. Peat . S. . 5115 1 6 G. Waldo . S. . 5115 1 7 T. Terwilliger . C. . 5115 1 8 M. Kennedy . A. . 5115 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'orthogonal helical bundle' 5115 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DsrC _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DsrC _Assembly.Entry_ID 5115 _Assembly.ID 1 _Assembly.Name 'gamma subunit of dissimilatory siroheme-sulfite reductase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'disulfide bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5115 1 stop_ 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 DsrC 1 $DsrC . . . native . . . . . 5115 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 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 5115 1 2 disulfide single . 1 . 1 CYS 69 69 SG . 1 . 1 CYS 99 99 SG . . . . . . . . . . 5115 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'gamma subunit of dissimilatory siroheme-sulfite reductase' system 5115 1 DsrC abbreviation 5115 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DsrC _Entity.Sf_category entity _Entity.Sf_framecode DsrC _Entity.Entry_ID 5115 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'gamma subunit of dissimilatory sulfite reductase' _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 ; MPVKCPGEYQVDGKKVILDE DCFMQNPEDWDEKVAEWLAR ELEGIQKMTEEHWKLVKYLR EYWETFGTCPPIKMVTKETG FSLEKIYQLFPSGPAHGACK VAGAPKPTGCVGSHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 119 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'disulfide bound and free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 5116 . DsrC . . . . . 100.00 119 100.00 100.00 3.63e-82 . . . . 5115 1 2 no PDB 1JI8 . "Solution Structure Of Pyrobaculum Aerophilum DsrcGAMMA Subunit Of Dissimilatory Sulfite Reductase" . . . . . 93.28 111 100.00 100.00 2.89e-75 . . . . 5115 1 3 no GB AAL64285 . "siroheme-sulfite reductase gamma subunit homolog [Pyrobaculum aerophilum str. IM2]" . . . . . 93.28 111 99.10 100.00 7.07e-75 . . . . 5115 1 4 no REF NP_560103 . "siroheme-sulfite reductase subunit gamma-like protein [Pyrobaculum aerophilum str. IM2]" . . . . . 93.28 111 99.10 100.00 7.07e-75 . . . . 5115 1 5 no REF WP_011008753 . "siroheme-sulfite reductase subunit gamma [Pyrobaculum aerophilum]" . . . . . 93.28 111 99.10 100.00 7.07e-75 . . . . 5115 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'gamma subunit of dissimilatory sulfite reductase' common 5115 1 DsrC abbreviation 5115 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 . MET . 5115 1 2 . PRO . 5115 1 3 . VAL . 5115 1 4 . LYS . 5115 1 5 . CYS . 5115 1 6 . PRO . 5115 1 7 . GLY . 5115 1 8 . GLU . 5115 1 9 . TYR . 5115 1 10 . GLN . 5115 1 11 . VAL . 5115 1 12 . ASP . 5115 1 13 . GLY . 5115 1 14 . LYS . 5115 1 15 . LYS . 5115 1 16 . VAL . 5115 1 17 . ILE . 5115 1 18 . LEU . 5115 1 19 . ASP . 5115 1 20 . GLU . 5115 1 21 . ASP . 5115 1 22 . CYS . 5115 1 23 . PHE . 5115 1 24 . MET . 5115 1 25 . GLN . 5115 1 26 . ASN . 5115 1 27 . PRO . 5115 1 28 . GLU . 5115 1 29 . ASP . 5115 1 30 . TRP . 5115 1 31 . ASP . 5115 1 32 . GLU . 5115 1 33 . LYS . 5115 1 34 . VAL . 5115 1 35 . ALA . 5115 1 36 . GLU . 5115 1 37 . TRP . 5115 1 38 . LEU . 5115 1 39 . ALA . 5115 1 40 . ARG . 5115 1 41 . GLU . 5115 1 42 . LEU . 5115 1 43 . GLU . 5115 1 44 . GLY . 5115 1 45 . ILE . 5115 1 46 . GLN . 5115 1 47 . LYS . 5115 1 48 . MET . 5115 1 49 . THR . 5115 1 50 . GLU . 5115 1 51 . GLU . 5115 1 52 . HIS . 5115 1 53 . TRP . 5115 1 54 . LYS . 5115 1 55 . LEU . 5115 1 56 . VAL . 5115 1 57 . LYS . 5115 1 58 . TYR . 5115 1 59 . LEU . 5115 1 60 . ARG . 5115 1 61 . GLU . 5115 1 62 . TYR . 5115 1 63 . TRP . 5115 1 64 . GLU . 5115 1 65 . THR . 5115 1 66 . PHE . 5115 1 67 . GLY . 5115 1 68 . THR . 5115 1 69 . CYS . 5115 1 70 . PRO . 5115 1 71 . PRO . 5115 1 72 . ILE . 5115 1 73 . LYS . 5115 1 74 . MET . 5115 1 75 . VAL . 5115 1 76 . THR . 5115 1 77 . LYS . 5115 1 78 . GLU . 5115 1 79 . THR . 5115 1 80 . GLY . 5115 1 81 . PHE . 5115 1 82 . SER . 5115 1 83 . LEU . 5115 1 84 . GLU . 5115 1 85 . LYS . 5115 1 86 . ILE . 5115 1 87 . TYR . 5115 1 88 . GLN . 5115 1 89 . LEU . 5115 1 90 . PHE . 5115 1 91 . PRO . 5115 1 92 . SER . 5115 1 93 . GLY . 5115 1 94 . PRO . 5115 1 95 . ALA . 5115 1 96 . HIS . 5115 1 97 . GLY . 5115 1 98 . ALA . 5115 1 99 . CYS . 5115 1 100 . LYS . 5115 1 101 . VAL . 5115 1 102 . ALA . 5115 1 103 . GLY . 5115 1 104 . ALA . 5115 1 105 . PRO . 5115 1 106 . LYS . 5115 1 107 . PRO . 5115 1 108 . THR . 5115 1 109 . GLY . 5115 1 110 . CYS . 5115 1 111 . VAL . 5115 1 112 . GLY . 5115 1 113 . SER . 5115 1 114 . HIS . 5115 1 115 . HIS . 5115 1 116 . HIS . 5115 1 117 . HIS . 5115 1 118 . HIS . 5115 1 119 . HIS . 5115 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 . MET 1 1 5115 1 . PRO 2 2 5115 1 . VAL 3 3 5115 1 . LYS 4 4 5115 1 . CYS 5 5 5115 1 . PRO 6 6 5115 1 . GLY 7 7 5115 1 . GLU 8 8 5115 1 . TYR 9 9 5115 1 . GLN 10 10 5115 1 . VAL 11 11 5115 1 . ASP 12 12 5115 1 . GLY 13 13 5115 1 . LYS 14 14 5115 1 . LYS 15 15 5115 1 . VAL 16 16 5115 1 . ILE 17 17 5115 1 . LEU 18 18 5115 1 . ASP 19 19 5115 1 . GLU 20 20 5115 1 . ASP 21 21 5115 1 . CYS 22 22 5115 1 . PHE 23 23 5115 1 . MET 24 24 5115 1 . GLN 25 25 5115 1 . ASN 26 26 5115 1 . PRO 27 27 5115 1 . GLU 28 28 5115 1 . ASP 29 29 5115 1 . TRP 30 30 5115 1 . ASP 31 31 5115 1 . GLU 32 32 5115 1 . LYS 33 33 5115 1 . VAL 34 34 5115 1 . ALA 35 35 5115 1 . GLU 36 36 5115 1 . TRP 37 37 5115 1 . LEU 38 38 5115 1 . ALA 39 39 5115 1 . ARG 40 40 5115 1 . GLU 41 41 5115 1 . LEU 42 42 5115 1 . GLU 43 43 5115 1 . GLY 44 44 5115 1 . ILE 45 45 5115 1 . GLN 46 46 5115 1 . LYS 47 47 5115 1 . MET 48 48 5115 1 . THR 49 49 5115 1 . GLU 50 50 5115 1 . GLU 51 51 5115 1 . HIS 52 52 5115 1 . TRP 53 53 5115 1 . LYS 54 54 5115 1 . LEU 55 55 5115 1 . VAL 56 56 5115 1 . LYS 57 57 5115 1 . TYR 58 58 5115 1 . LEU 59 59 5115 1 . ARG 60 60 5115 1 . GLU 61 61 5115 1 . TYR 62 62 5115 1 . TRP 63 63 5115 1 . GLU 64 64 5115 1 . THR 65 65 5115 1 . PHE 66 66 5115 1 . GLY 67 67 5115 1 . THR 68 68 5115 1 . CYS 69 69 5115 1 . PRO 70 70 5115 1 . PRO 71 71 5115 1 . ILE 72 72 5115 1 . LYS 73 73 5115 1 . MET 74 74 5115 1 . VAL 75 75 5115 1 . THR 76 76 5115 1 . LYS 77 77 5115 1 . GLU 78 78 5115 1 . THR 79 79 5115 1 . GLY 80 80 5115 1 . PHE 81 81 5115 1 . SER 82 82 5115 1 . LEU 83 83 5115 1 . GLU 84 84 5115 1 . LYS 85 85 5115 1 . ILE 86 86 5115 1 . TYR 87 87 5115 1 . GLN 88 88 5115 1 . LEU 89 89 5115 1 . PHE 90 90 5115 1 . PRO 91 91 5115 1 . SER 92 92 5115 1 . GLY 93 93 5115 1 . PRO 94 94 5115 1 . ALA 95 95 5115 1 . HIS 96 96 5115 1 . GLY 97 97 5115 1 . ALA 98 98 5115 1 . CYS 99 99 5115 1 . LYS 100 100 5115 1 . VAL 101 101 5115 1 . ALA 102 102 5115 1 . GLY 103 103 5115 1 . ALA 104 104 5115 1 . PRO 105 105 5115 1 . LYS 106 106 5115 1 . PRO 107 107 5115 1 . THR 108 108 5115 1 . GLY 109 109 5115 1 . CYS 110 110 5115 1 . VAL 111 111 5115 1 . GLY 112 112 5115 1 . SER 113 113 5115 1 . HIS 114 114 5115 1 . HIS 115 115 5115 1 . HIS 116 116 5115 1 . HIS 117 117 5115 1 . HIS 118 118 5115 1 . HIS 119 119 5115 1 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 5115 _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 $DsrC . 13773 . . 'Pyrobaculum aerophilum' . . . Archaea . Pyrobaculum aerophilum . . . . . . . . . . . . . . . . dsrC . . . . 5115 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 5115 _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 $DsrC . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-DsrC _Sample.Sf_category sample _Sample.Sf_framecode 15N-DsrC _Sample.Entry_ID 5115 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'gamma subunit of dissimilatory sulfite reductase' '[U-99% 15N]' . . 1 $DsrC . . . 1.5 2.0 mM . . . . 5115 1 2 'sodium phosphate' . . . . . . . 25 . . mM . . . . 5115 1 3 'sodium chloride' . . . . . . . 100 . . mM . . . . 5115 1 stop_ save_ save_13C-15N-DsrC _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N-DsrC _Sample.Entry_ID 5115 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'gamma subunit of dissimilatory sulfite reductase' '[U-99% 13C; U-99% 15N]' . . 1 $DsrC . . . 1.5 2.0 mM . . . . 5115 2 2 'sodium phosphate' . . . . . . . 25 . . mM . . . . 5115 2 3 'sodium chloride' . . . . . . . 100 . . mM . . . . 5115 2 stop_ save_ save_13C-15N-DsrC_D2O _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N-DsrC_D2O _Sample.Entry_ID 5115 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'gamma subunit of dissimilatory sulfite reductase' . . . 1 $DsrC . . . 1.5 2.0 mM . . . . 5115 3 2 'sodium phosphate' . . . . . . . 25 . . mM . . . . 5115 3 3 'sodium chloride' . . . . . . . 100 . . mM . . . . 5115 3 4 D2O . . . . . . . 99 . . % . . . . 5115 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5115 _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 pH 7.4 0.1 na 5115 1 temperature 298 1 K 5115 1 'ionic strength' 0.125 . M 5115 1 pressure 1 . atm 5115 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5115 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 7.0 0.1 na 5115 2 temperature 298 1 K 5115 2 'ionic strength' 0.125 . M 5115 2 pressure 1 . atm 5115 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5115 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.84 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5115 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5115 _Software.ID 2 _Software.Name FELIX _Software.Version 98 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5115 2 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5115 _Software.ID 3 _Software.Name VNMR _Software.Version . _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5115 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5115 _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_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5115 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5115 _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 NMR_spectrometer_1 Varian INOVA . 750 . . . 5115 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 5115 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 5115 _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 '4D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 2 '3D 13C,15N-simultaneous NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 4 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 5 1H-15N . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 6 'HSQC D2O exchange' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 7 CBCACONNH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 8 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 9 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 10 HCC-TOCSY-NNH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 11 CCC-TOCSY-NNH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 12 CBCACOCAHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 13 13C-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '4D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C,15N-simultaneous NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 1H-15N _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 'HSQC D2O exchange' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name CBCACONNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HCC-TOCSY-NNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name CCC-TOCSY-NNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name CBCACOCAHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5115 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name 13C-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5115 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5115 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5115 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5115 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5115 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '4D 13C-separated NOESY' . . . 5115 1 2 '3D 13C,15N-simultaneous NOESY' . . . 5115 1 3 '3D 15N-separated NOESY' . . . 5115 1 4 HNHA . . . 5115 1 5 1H-15N . . . 5115 1 6 'HSQC D2O exchange' . . . 5115 1 7 CBCACONNH . . . 5115 1 8 HNCACB . . . 5115 1 9 HCCH-TOCSY . . . 5115 1 10 HCC-TOCSY-NNH . . . 5115 1 11 CCC-TOCSY-NNH . . . 5115 1 12 CBCACOCAHA . . . 5115 1 13 13C-HSQC . . . 5115 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 3 3 VAL HA H 1 4.21 0.01 . 1 . . . . . . . . 5115 1 2 . 1 1 3 3 VAL HB H 1 1.83 0.01 . 1 . . . . . . . . 5115 1 3 . 1 1 3 3 VAL HG11 H 1 0.47 0.01 . 1 . . . . . . . . 5115 1 4 . 1 1 3 3 VAL HG12 H 1 0.47 0.01 . 1 . . . . . . . . 5115 1 5 . 1 1 3 3 VAL HG13 H 1 0.47 0.01 . 1 . . . . . . . . 5115 1 6 . 1 1 3 3 VAL HG21 H 1 0.37 0.01 . 1 . . . . . . . . 5115 1 7 . 1 1 3 3 VAL HG22 H 1 0.37 0.01 . 1 . . . . . . . . 5115 1 8 . 1 1 3 3 VAL HG23 H 1 0.37 0.01 . 1 . . . . . . . . 5115 1 9 . 1 1 3 3 VAL C C 13 174.3 0.1 . 1 . . . . . . . . 5115 1 10 . 1 1 3 3 VAL CA C 13 61.7 0.1 . 1 . . . . . . . . 5115 1 11 . 1 1 3 3 VAL CB C 13 33.8 0.1 . 1 . . . . . . . . 5115 1 12 . 1 1 3 3 VAL CG1 C 13 21.6 0.1 . 1 . . . . . . . . 5115 1 13 . 1 1 3 3 VAL CG2 C 13 20.2 0.1 . 1 . . . . . . . . 5115 1 14 . 1 1 4 4 LYS H H 1 7.82 0.01 . 1 . . . . . . . . 5115 1 15 . 1 1 4 4 LYS HA H 1 4.43 0.01 . 1 . . . . . . . . 5115 1 16 . 1 1 4 4 LYS C C 13 175.7 0.1 . 1 . . . . . . . . 5115 1 17 . 1 1 4 4 LYS CA C 13 55.4 0.1 . 1 . . . . . . . . 5115 1 18 . 1 1 4 4 LYS CB C 13 33.7 0.1 . 1 . . . . . . . . 5115 1 19 . 1 1 4 4 LYS CG C 13 24.6 0.1 . 1 . . . . . . . . 5115 1 20 . 1 1 4 4 LYS CD C 13 28.9 0.1 . 1 . . . . . . . . 5115 1 21 . 1 1 4 4 LYS N N 15 123.2 0.1 . 1 . . . . . . . . 5115 1 22 . 1 1 5 5 CYS H H 1 8.68 0.01 . 1 . . . . . . . . 5115 1 23 . 1 1 5 5 CYS HA H 1 4.53 0.01 . 1 . . . . . . . . 5115 1 24 . 1 1 5 5 CYS HB2 H 1 2.77 0.01 . 2 . . . . . . . . 5115 1 25 . 1 1 5 5 CYS HB3 H 1 4.33 0.01 . 2 . . . . . . . . 5115 1 26 . 1 1 5 5 CYS C C 13 172.6 0.1 . 1 . . . . . . . . 5115 1 27 . 1 1 5 5 CYS CA C 13 51.6 0.1 . 1 . . . . . . . . 5115 1 28 . 1 1 5 5 CYS CB C 13 44.0 0.1 . 1 . . . . . . . . 5115 1 29 . 1 1 5 5 CYS N N 15 122.4 0.1 . 1 . . . . . . . . 5115 1 30 . 1 1 6 6 PRO HA H 1 4.58 0.01 . 1 . . . . . . . . 5115 1 31 . 1 1 6 6 PRO HB2 H 1 2.13 0.01 . 2 . . . . . . . . 5115 1 32 . 1 1 6 6 PRO HB3 H 1 2.16 0.01 . 2 . . . . . . . . 5115 1 33 . 1 1 6 6 PRO C C 13 175.6 0.1 . 1 . . . . . . . . 5115 1 34 . 1 1 6 6 PRO CA C 13 63.3 0.1 . 1 . . . . . . . . 5115 1 35 . 1 1 6 6 PRO CB C 13 36.2 0.1 . 1 . . . . . . . . 5115 1 36 . 1 1 6 6 PRO CG C 13 23.9 0.1 . 1 . . . . . . . . 5115 1 37 . 1 1 7 7 GLY H H 1 8.32 0.01 . 1 . . . . . . . . 5115 1 38 . 1 1 7 7 GLY HA2 H 1 4.02 0.01 . 2 . . . . . . . . 5115 1 39 . 1 1 7 7 GLY HA3 H 1 4.03 0.01 . 2 . . . . . . . . 5115 1 40 . 1 1 7 7 GLY C C 13 179.5 0.1 . 1 . . . . . . . . 5115 1 41 . 1 1 7 7 GLY CA C 13 46.3 0.1 . 1 . . . . . . . . 5115 1 42 . 1 1 7 7 GLY N N 15 104.6 0.1 . 1 . . . . . . . . 5115 1 43 . 1 1 8 8 GLU H H 1 7.79 0.01 . 1 . . . . . . . . 5115 1 44 . 1 1 8 8 GLU HA H 1 5.22 0.01 . 1 . . . . . . . . 5115 1 45 . 1 1 8 8 GLU HB2 H 1 1.69 0.01 . 2 . . . . . . . . 5115 1 46 . 1 1 8 8 GLU HB3 H 1 1.78 0.01 . 2 . . . . . . . . 5115 1 47 . 1 1 8 8 GLU HG2 H 1 1.97 0.01 . 2 . . . . . . . . 5115 1 48 . 1 1 8 8 GLU HG3 H 1 2.10 0.01 . 2 . . . . . . . . 5115 1 49 . 1 1 8 8 GLU C C 13 174.5 0.1 . 1 . . . . . . . . 5115 1 50 . 1 1 8 8 GLU CA C 13 54.7 0.1 . 1 . . . . . . . . 5115 1 51 . 1 1 8 8 GLU CB C 13 31.8 0.1 . 1 . . . . . . . . 5115 1 52 . 1 1 8 8 GLU CG C 13 36.7 0.1 . 1 . . . . . . . . 5115 1 53 . 1 1 8 8 GLU N N 15 118.9 0.1 . 1 . . . . . . . . 5115 1 54 . 1 1 9 9 TYR H H 1 9.03 0.01 . 1 . . . . . . . . 5115 1 55 . 1 1 9 9 TYR HA H 1 4.60 0.01 . 1 . . . . . . . . 5115 1 56 . 1 1 9 9 TYR HB2 H 1 2.07 0.01 . 2 . . . . . . . . 5115 1 57 . 1 1 9 9 TYR HB3 H 1 2.81 0.01 . 2 . . . . . . . . 5115 1 58 . 1 1 9 9 TYR HD1 H 1 7.16 0.01 . 3 . . . . . . . . 5115 1 59 . 1 1 9 9 TYR HE1 H 1 6.84 0.01 . 3 . . . . . . . . 5115 1 60 . 1 1 9 9 TYR C C 13 173.9 0.1 . 1 . . . . . . . . 5115 1 61 . 1 1 9 9 TYR CA C 13 57.6 0.1 . 1 . . . . . . . . 5115 1 62 . 1 1 9 9 TYR CB C 13 43.0 0.1 . 1 . . . . . . . . 5115 1 63 . 1 1 9 9 TYR CD1 C 13 133.9 0.1 . 3 . . . . . . . . 5115 1 64 . 1 1 9 9 TYR CE1 C 13 118.1 0.1 . 3 . . . . . . . . 5115 1 65 . 1 1 9 9 TYR N N 15 123.7 0.1 . 1 . . . . . . . . 5115 1 66 . 1 1 10 10 GLN H H 1 8.51 0.01 . 1 . . . . . . . . 5115 1 67 . 1 1 10 10 GLN HA H 1 4.90 0.01 . 1 . . . . . . . . 5115 1 68 . 1 1 10 10 GLN HB2 H 1 1.84 0.01 . 2 . . . . . . . . 5115 1 69 . 1 1 10 10 GLN HB3 H 1 2.13 0.01 . 2 . . . . . . . . 5115 1 70 . 1 1 10 10 GLN HG2 H 1 2.13 0.01 . 2 . . . . . . . . 5115 1 71 . 1 1 10 10 GLN HG3 H 1 2.17 0.01 . 2 . . . . . . . . 5115 1 72 . 1 1 10 10 GLN HE21 H 1 6.62 0.01 . 2 . . . . . . . . 5115 1 73 . 1 1 10 10 GLN HE22 H 1 7.39 0.01 . 2 . . . . . . . . 5115 1 74 . 1 1 10 10 GLN CA C 13 54.8 0.1 . 1 . . . . . . . . 5115 1 75 . 1 1 10 10 GLN CB C 13 30.4 0.1 . 1 . . . . . . . . 5115 1 76 . 1 1 10 10 GLN CG C 13 33.8 0.1 . 1 . . . . . . . . 5115 1 77 . 1 1 10 10 GLN N N 15 121.4 0.1 . 1 . . . . . . . . 5115 1 78 . 1 1 10 10 GLN NE2 N 15 111.0 0.1 . 1 . . . . . . . . 5115 1 79 . 1 1 11 11 VAL H H 1 8.89 0.01 . 1 . . . . . . . . 5115 1 80 . 1 1 11 11 VAL HA H 1 3.85 0.01 . 1 . . . . . . . . 5115 1 81 . 1 1 11 11 VAL HB H 1 1.44 0.01 . 1 . . . . . . . . 5115 1 82 . 1 1 11 11 VAL HG11 H 1 0.47 0.01 . 1 . . . . . . . . 5115 1 83 . 1 1 11 11 VAL HG12 H 1 0.47 0.01 . 1 . . . . . . . . 5115 1 84 . 1 1 11 11 VAL HG13 H 1 0.47 0.01 . 1 . . . . . . . . 5115 1 85 . 1 1 11 11 VAL HG21 H 1 -0.48 0.01 . 1 . . . . . . . . 5115 1 86 . 1 1 11 11 VAL HG22 H 1 -0.48 0.01 . 1 . . . . . . . . 5115 1 87 . 1 1 11 11 VAL HG23 H 1 -0.48 0.01 . 1 . . . . . . . . 5115 1 88 . 1 1 11 11 VAL C C 13 174.1 0.1 . 1 . . . . . . . . 5115 1 89 . 1 1 11 11 VAL CA C 13 61.4 0.1 . 1 . . . . . . . . 5115 1 90 . 1 1 11 11 VAL CB C 13 33.0 0.1 . 1 . . . . . . . . 5115 1 91 . 1 1 11 11 VAL CG1 C 13 20.4 0.1 . 1 . . . . . . . . 5115 1 92 . 1 1 11 11 VAL CG2 C 13 18.8 0.1 . 1 . . . . . . . . 5115 1 93 . 1 1 11 11 VAL N N 15 127.0 0.1 . 1 . . . . . . . . 5115 1 94 . 1 1 12 12 ASP H H 1 8.96 0.01 . 1 . . . . . . . . 5115 1 95 . 1 1 12 12 ASP HA H 1 4.13 0.01 . 1 . . . . . . . . 5115 1 96 . 1 1 12 12 ASP HB2 H 1 2.43 0.01 . 2 . . . . . . . . 5115 1 97 . 1 1 12 12 ASP HB3 H 1 2.89 0.01 . 2 . . . . . . . . 5115 1 98 . 1 1 12 12 ASP C C 13 175.7 0.1 . 1 . . . . . . . . 5115 1 99 . 1 1 12 12 ASP CA C 13 55.6 0.1 . 1 . . . . . . . . 5115 1 100 . 1 1 12 12 ASP CB C 13 40.6 0.1 . 1 . . . . . . . . 5115 1 101 . 1 1 12 12 ASP N N 15 127.6 0.1 . 1 . . . . . . . . 5115 1 102 . 1 1 13 13 GLY H H 1 8.29 0.01 . 1 . . . . . . . . 5115 1 103 . 1 1 13 13 GLY HA2 H 1 3.64 0.01 . 2 . . . . . . . . 5115 1 104 . 1 1 13 13 GLY HA3 H 1 4.09 0.01 . 2 . . . . . . . . 5115 1 105 . 1 1 13 13 GLY C C 13 173.9 0.1 . 1 . . . . . . . . 5115 1 106 . 1 1 13 13 GLY CA C 13 45.3 0.1 . 1 . . . . . . . . 5115 1 107 . 1 1 13 13 GLY N N 15 104.4 0.1 . 1 . . . . . . . . 5115 1 108 . 1 1 14 14 LYS H H 1 7.92 0.01 . 1 . . . . . . . . 5115 1 109 . 1 1 14 14 LYS HA H 1 4.47 0.01 . 1 . . . . . . . . 5115 1 110 . 1 1 14 14 LYS HB2 H 1 1.58 0.01 . 2 . . . . . . . . 5115 1 111 . 1 1 14 14 LYS HB3 H 1 1.72 0.01 . 2 . . . . . . . . 5115 1 112 . 1 1 14 14 LYS HG2 H 1 1.40 0.01 . 2 . . . . . . . . 5115 1 113 . 1 1 14 14 LYS HD2 H 1 1.63 0.01 . 2 . . . . . . . . 5115 1 114 . 1 1 14 14 LYS HD3 H 1 1.76 0.01 . 2 . . . . . . . . 5115 1 115 . 1 1 14 14 LYS C C 13 174.9 0.1 . 1 . . . . . . . . 5115 1 116 . 1 1 14 14 LYS CA C 13 54.2 0.1 . 1 . . . . . . . . 5115 1 117 . 1 1 14 14 LYS CB C 13 33.6 0.1 . 1 . . . . . . . . 5115 1 118 . 1 1 14 14 LYS CG C 13 23.9 0.1 . 1 . . . . . . . . 5115 1 119 . 1 1 14 14 LYS CD C 13 28.4 0.1 . 1 . . . . . . . . 5115 1 120 . 1 1 14 14 LYS CE C 13 42.0 0.1 . 1 . . . . . . . . 5115 1 121 . 1 1 14 14 LYS N N 15 121.6 0.1 . 1 . . . . . . . . 5115 1 122 . 1 1 15 15 LYS H H 1 8.29 0.01 . 1 . . . . . . . . 5115 1 123 . 1 1 15 15 LYS HA H 1 4.48 0.01 . 1 . . . . . . . . 5115 1 124 . 1 1 15 15 LYS HD2 H 1 1.63 0.01 . 2 . . . . . . . . 5115 1 125 . 1 1 15 15 LYS C C 13 175.3 0.1 . 1 . . . . . . . . 5115 1 126 . 1 1 15 15 LYS CA C 13 56.1 0.1 . 1 . . . . . . . . 5115 1 127 . 1 1 15 15 LYS CB C 13 32.7 0.1 . 1 . . . . . . . . 5115 1 128 . 1 1 15 15 LYS CG C 13 25.0 0.1 . 1 . . . . . . . . 5115 1 129 . 1 1 15 15 LYS CD C 13 29.3 0.1 . 1 . . . . . . . . 5115 1 130 . 1 1 15 15 LYS N N 15 123.5 0.1 . 1 . . . . . . . . 5115 1 131 . 1 1 16 16 VAL H H 1 8.95 0.01 . 1 . . . . . . . . 5115 1 132 . 1 1 16 16 VAL HA H 1 4.05 0.01 . 1 . . . . . . . . 5115 1 133 . 1 1 16 16 VAL HB H 1 1.70 0.01 . 1 . . . . . . . . 5115 1 134 . 1 1 16 16 VAL HG11 H 1 0.92 0.01 . 1 . . . . . . . . 5115 1 135 . 1 1 16 16 VAL HG12 H 1 0.92 0.01 . 1 . . . . . . . . 5115 1 136 . 1 1 16 16 VAL HG13 H 1 0.92 0.01 . 1 . . . . . . . . 5115 1 137 . 1 1 16 16 VAL HG21 H 1 0.62 0.01 . 1 . . . . . . . . 5115 1 138 . 1 1 16 16 VAL HG22 H 1 0.62 0.01 . 1 . . . . . . . . 5115 1 139 . 1 1 16 16 VAL HG23 H 1 0.62 0.01 . 1 . . . . . . . . 5115 1 140 . 1 1 16 16 VAL C C 13 174.0 0.1 . 1 . . . . . . . . 5115 1 141 . 1 1 16 16 VAL CA C 13 62.6 0.1 . 1 . . . . . . . . 5115 1 142 . 1 1 16 16 VAL CB C 13 34.3 0.1 . 1 . . . . . . . . 5115 1 143 . 1 1 16 16 VAL CG1 C 13 21.3 0.1 . 1 . . . . . . . . 5115 1 144 . 1 1 16 16 VAL CG2 C 13 22.2 0.1 . 1 . . . . . . . . 5115 1 145 . 1 1 16 16 VAL N N 15 126.4 0.1 . 1 . . . . . . . . 5115 1 146 . 1 1 17 17 ILE H H 1 8.56 0.01 . 1 . . . . . . . . 5115 1 147 . 1 1 17 17 ILE HA H 1 4.63 0.01 . 1 . . . . . . . . 5115 1 148 . 1 1 17 17 ILE HB H 1 1.75 0.01 . 1 . . . . . . . . 5115 1 149 . 1 1 17 17 ILE HG12 H 1 0.98 0.01 . 2 . . . . . . . . 5115 1 150 . 1 1 17 17 ILE HG13 H 1 1.48 0.01 . 2 . . . . . . . . 5115 1 151 . 1 1 17 17 ILE HG21 H 1 0.86 0.01 . 1 . . . . . . . . 5115 1 152 . 1 1 17 17 ILE HG22 H 1 0.86 0.01 . 1 . . . . . . . . 5115 1 153 . 1 1 17 17 ILE HG23 H 1 0.86 0.01 . 1 . . . . . . . . 5115 1 154 . 1 1 17 17 ILE HD11 H 1 0.80 0.01 . 1 . . . . . . . . 5115 1 155 . 1 1 17 17 ILE HD12 H 1 0.80 0.01 . 1 . . . . . . . . 5115 1 156 . 1 1 17 17 ILE HD13 H 1 0.80 0.01 . 1 . . . . . . . . 5115 1 157 . 1 1 17 17 ILE C C 13 175.0 0.1 . 1 . . . . . . . . 5115 1 158 . 1 1 17 17 ILE CA C 13 60.7 0.1 . 1 . . . . . . . . 5115 1 159 . 1 1 17 17 ILE CB C 13 39.0 0.1 . 1 . . . . . . . . 5115 1 160 . 1 1 17 17 ILE CG1 C 13 27.5 0.1 . 1 . . . . . . . . 5115 1 161 . 1 1 17 17 ILE CG2 C 13 18.8 0.1 . 1 . . . . . . . . 5115 1 162 . 1 1 17 17 ILE CD1 C 13 13.4 0.1 . 1 . . . . . . . . 5115 1 163 . 1 1 17 17 ILE N N 15 128.0 0.1 . 1 . . . . . . . . 5115 1 164 . 1 1 18 18 LEU H H 1 9.32 0.01 . 1 . . . . . . . . 5115 1 165 . 1 1 18 18 LEU HA H 1 5.31 0.01 . 1 . . . . . . . . 5115 1 166 . 1 1 18 18 LEU HB2 H 1 1.55 0.01 . 2 . . . . . . . . 5115 1 167 . 1 1 18 18 LEU HB3 H 1 2.14 0.01 . 2 . . . . . . . . 5115 1 168 . 1 1 18 18 LEU HG H 1 1.84 0.01 . 1 . . . . . . . . 5115 1 169 . 1 1 18 18 LEU HD11 H 1 0.98 0.01 . 1 . . . . . . . . 5115 1 170 . 1 1 18 18 LEU HD12 H 1 0.98 0.01 . 1 . . . . . . . . 5115 1 171 . 1 1 18 18 LEU HD13 H 1 0.98 0.01 . 1 . . . . . . . . 5115 1 172 . 1 1 18 18 LEU HD21 H 1 0.68 0.01 . 1 . . . . . . . . 5115 1 173 . 1 1 18 18 LEU HD22 H 1 0.68 0.01 . 1 . . . . . . . . 5115 1 174 . 1 1 18 18 LEU HD23 H 1 0.68 0.01 . 1 . . . . . . . . 5115 1 175 . 1 1 18 18 LEU C C 13 178.4 0.1 . 1 . . . . . . . . 5115 1 176 . 1 1 18 18 LEU CA C 13 53.2 0.1 . 1 . . . . . . . . 5115 1 177 . 1 1 18 18 LEU CB C 13 44.9 0.1 . 1 . . . . . . . . 5115 1 178 . 1 1 18 18 LEU CG C 13 27.5 0.1 . 1 . . . . . . . . 5115 1 179 . 1 1 18 18 LEU CD1 C 13 27.4 0.1 . 1 . . . . . . . . 5115 1 180 . 1 1 18 18 LEU CD2 C 13 22.4 0.1 . 1 . . . . . . . . 5115 1 181 . 1 1 18 18 LEU N N 15 126.5 0.1 . 1 . . . . . . . . 5115 1 182 . 1 1 19 19 ASP H H 1 9.27 0.01 . 1 . . . . . . . . 5115 1 183 . 1 1 19 19 ASP HA H 1 4.77 0.01 . 1 . . . . . . . . 5115 1 184 . 1 1 19 19 ASP HB2 H 1 2.69 0.01 . 2 . . . . . . . . 5115 1 185 . 1 1 19 19 ASP HB3 H 1 3.41 0.01 . 2 . . . . . . . . 5115 1 186 . 1 1 19 19 ASP C C 13 178.4 0.1 . 1 . . . . . . . . 5115 1 187 . 1 1 19 19 ASP CA C 13 52.7 0.1 . 1 . . . . . . . . 5115 1 188 . 1 1 19 19 ASP CB C 13 41.6 0.1 . 1 . . . . . . . . 5115 1 189 . 1 1 19 19 ASP N N 15 123.0 0.1 . 1 . . . . . . . . 5115 1 190 . 1 1 20 20 GLU H H 1 9.24 0.01 . 1 . . . . . . . . 5115 1 191 . 1 1 20 20 GLU HA H 1 3.59 0.01 . 1 . . . . . . . . 5115 1 192 . 1 1 20 20 GLU HB2 H 1 2.08 0.01 . 2 . . . . . . . . 5115 1 193 . 1 1 20 20 GLU HB3 H 1 2.15 0.01 . 2 . . . . . . . . 5115 1 194 . 1 1 20 20 GLU HG2 H 1 2.29 0.01 . 2 . . . . . . . . 5115 1 195 . 1 1 20 20 GLU HG3 H 1 2.40 0.01 . 2 . . . . . . . . 5115 1 196 . 1 1 20 20 GLU C C 13 175.6 0.1 . 1 . . . . . . . . 5115 1 197 . 1 1 20 20 GLU CA C 13 59.4 0.1 . 1 . . . . . . . . 5115 1 198 . 1 1 20 20 GLU CB C 13 29.1 0.1 . 1 . . . . . . . . 5115 1 199 . 1 1 20 20 GLU CG C 13 36.0 0.1 . 1 . . . . . . . . 5115 1 200 . 1 1 20 20 GLU N N 15 116.2 0.1 . 1 . . . . . . . . 5115 1 201 . 1 1 21 21 ASP H H 1 8.42 0.01 . 1 . . . . . . . . 5115 1 202 . 1 1 21 21 ASP HA H 1 5.04 0.01 . 1 . . . . . . . . 5115 1 203 . 1 1 21 21 ASP HB2 H 1 2.79 0.01 . 2 . . . . . . . . 5115 1 204 . 1 1 21 21 ASP HB3 H 1 3.29 0.01 . 2 . . . . . . . . 5115 1 205 . 1 1 21 21 ASP C C 13 171.3 0.1 . 1 . . . . . . . . 5115 1 206 . 1 1 21 21 ASP CA C 13 54.5 0.1 . 1 . . . . . . . . 5115 1 207 . 1 1 21 21 ASP CB C 13 43.1 0.1 . 1 . . . . . . . . 5115 1 208 . 1 1 21 21 ASP N N 15 119.6 0.1 . 1 . . . . . . . . 5115 1 209 . 1 1 22 22 CYS H H 1 8.28 0.01 . 1 . . . . . . . . 5115 1 210 . 1 1 22 22 CYS HA H 1 4.18 0.01 . 1 . . . . . . . . 5115 1 211 . 1 1 22 22 CYS HB2 H 1 3.36 0.01 . 2 . . . . . . . . 5115 1 212 . 1 1 22 22 CYS HB3 H 1 3.44 0.01 . 2 . . . . . . . . 5115 1 213 . 1 1 22 22 CYS C C 13 172.0 0.1 . 1 . . . . . . . . 5115 1 214 . 1 1 22 22 CYS CA C 13 55.1 0.1 . 1 . . . . . . . . 5115 1 215 . 1 1 22 22 CYS CB C 13 38.3 0.1 . 1 . . . . . . . . 5115 1 216 . 1 1 22 22 CYS N N 15 110.4 0.1 . 1 . . . . . . . . 5115 1 217 . 1 1 23 23 PHE H H 1 8.51 0.01 . 1 . . . . . . . . 5115 1 218 . 1 1 23 23 PHE HA H 1 4.59 0.01 . 1 . . . . . . . . 5115 1 219 . 1 1 23 23 PHE HB2 H 1 3.32 0.01 . 2 . . . . . . . . 5115 1 220 . 1 1 23 23 PHE HB3 H 1 2.91 0.01 . 2 . . . . . . . . 5115 1 221 . 1 1 23 23 PHE HD1 H 1 7.49 0.01 . 3 . . . . . . . . 5115 1 222 . 1 1 23 23 PHE HE1 H 1 7.10 0.01 . 3 . . . . . . . . 5115 1 223 . 1 1 23 23 PHE HZ H 1 6.80 0.01 . 1 . . . . . . . . 5115 1 224 . 1 1 23 23 PHE C C 13 177.6 0.1 . 1 . . . . . . . . 5115 1 225 . 1 1 23 23 PHE CA C 13 57.8 0.1 . 1 . . . . . . . . 5115 1 226 . 1 1 23 23 PHE CB C 13 40.5 0.1 . 1 . . . . . . . . 5115 1 227 . 1 1 23 23 PHE CD1 C 13 133.6 0.1 . 3 . . . . . . . . 5115 1 228 . 1 1 23 23 PHE CE1 C 13 130.6 0.1 . 3 . . . . . . . . 5115 1 229 . 1 1 23 23 PHE CZ C 13 129.1 0.1 . 1 . . . . . . . . 5115 1 230 . 1 1 23 23 PHE N N 15 115.2 0.1 . 1 . . . . . . . . 5115 1 231 . 1 1 24 24 MET H H 1 9.56 0.01 . 1 . . . . . . . . 5115 1 232 . 1 1 24 24 MET HA H 1 4.66 0.01 . 1 . . . . . . . . 5115 1 233 . 1 1 24 24 MET HB2 H 1 1.67 0.01 . 2 . . . . . . . . 5115 1 234 . 1 1 24 24 MET HB3 H 1 1.87 0.01 . 2 . . . . . . . . 5115 1 235 . 1 1 24 24 MET HG2 H 1 2.31 0.01 . 2 . . . . . . . . 5115 1 236 . 1 1 24 24 MET HG3 H 1 2.78 0.01 . 2 . . . . . . . . 5115 1 237 . 1 1 24 24 MET HE1 H 1 2.17 0.01 . 1 . . . . . . . . 5115 1 238 . 1 1 24 24 MET HE2 H 1 2.17 0.01 . 1 . . . . . . . . 5115 1 239 . 1 1 24 24 MET HE3 H 1 2.17 0.01 . 1 . . . . . . . . 5115 1 240 . 1 1 24 24 MET C C 13 177.9 0.1 . 1 . . . . . . . . 5115 1 241 . 1 1 24 24 MET CA C 13 58.0 0.1 . 1 . . . . . . . . 5115 1 242 . 1 1 24 24 MET CB C 13 34.1 0.1 . 1 . . . . . . . . 5115 1 243 . 1 1 24 24 MET CG C 13 29.5 0.1 . 1 . . . . . . . . 5115 1 244 . 1 1 24 24 MET CE C 13 17.4 0.1 . 1 . . . . . . . . 5115 1 245 . 1 1 24 24 MET N N 15 121.8 0.1 . 1 . . . . . . . . 5115 1 246 . 1 1 25 25 GLN H H 1 9.52 0.01 . 1 . . . . . . . . 5115 1 247 . 1 1 25 25 GLN HA H 1 4.48 0.01 . 1 . . . . . . . . 5115 1 248 . 1 1 25 25 GLN HB2 H 1 1.85 0.01 . 2 . . . . . . . . 5115 1 249 . 1 1 25 25 GLN HB3 H 1 2.23 0.01 . 2 . . . . . . . . 5115 1 250 . 1 1 25 25 GLN HG2 H 1 2.50 0.01 . 1 . . . . . . . . 5115 1 251 . 1 1 25 25 GLN HG3 H 1 2.50 0.01 . 1 . . . . . . . . 5115 1 252 . 1 1 25 25 GLN HE21 H 1 7.03 0.01 . 2 . . . . . . . . 5115 1 253 . 1 1 25 25 GLN HE22 H 1 7.47 0.01 . 2 . . . . . . . . 5115 1 254 . 1 1 25 25 GLN C C 13 175.2 0.1 . 1 . . . . . . . . 5115 1 255 . 1 1 25 25 GLN CA C 13 55.8 0.1 . 1 . . . . . . . . 5115 1 256 . 1 1 25 25 GLN CB C 13 30.9 0.1 . 1 . . . . . . . . 5115 1 257 . 1 1 25 25 GLN CG C 13 35.7 0.1 . 1 . . . . . . . . 5115 1 258 . 1 1 25 25 GLN N N 15 121.6 0.1 . 1 . . . . . . . . 5115 1 259 . 1 1 25 25 GLN NE2 N 15 113.9 0.1 . 1 . . . . . . . . 5115 1 260 . 1 1 26 26 ASN H H 1 9.05 0.01 . 1 . . . . . . . . 5115 1 261 . 1 1 26 26 ASN HA H 1 5.31 0.01 . 1 . . . . . . . . 5115 1 262 . 1 1 26 26 ASN HB2 H 1 2.48 0.01 . 2 . . . . . . . . 5115 1 263 . 1 1 26 26 ASN HB3 H 1 2.82 0.01 . 2 . . . . . . . . 5115 1 264 . 1 1 26 26 ASN HD21 H 1 7.14 0.01 . 2 . . . . . . . . 5115 1 265 . 1 1 26 26 ASN HD22 H 1 8.79 0.01 . 2 . . . . . . . . 5115 1 266 . 1 1 26 26 ASN C C 13 173.0 0.1 . 1 . . . . . . . . 5115 1 267 . 1 1 26 26 ASN CA C 13 51.9 0.1 . 1 . . . . . . . . 5115 1 268 . 1 1 26 26 ASN CB C 13 37.0 0.1 . 1 . . . . . . . . 5115 1 269 . 1 1 26 26 ASN N N 15 116.4 0.1 . 1 . . . . . . . . 5115 1 270 . 1 1 26 26 ASN ND2 N 15 115.5 0.1 . 1 . . . . . . . . 5115 1 271 . 1 1 27 27 PRO HA H 1 4.82 0.01 . 1 . . . . . . . . 5115 1 272 . 1 1 27 27 PRO HD2 H 1 3.05 0.01 . 2 . . . . . . . . 5115 1 273 . 1 1 27 27 PRO HD3 H 1 3.83 0.01 . 2 . . . . . . . . 5115 1 274 . 1 1 27 27 PRO C C 13 178.9 0.1 . 1 . . . . . . . . 5115 1 275 . 1 1 27 27 PRO CA C 13 65.3 0.1 . 1 . . . . . . . . 5115 1 276 . 1 1 27 27 PRO CB C 13 32.3 0.1 . 1 . . . . . . . . 5115 1 277 . 1 1 27 27 PRO CG C 13 27.0 0.1 . 1 . . . . . . . . 5115 1 278 . 1 1 27 27 PRO CD C 13 51.9 0.1 . 1 . . . . . . . . 5115 1 279 . 1 1 28 28 GLU H H 1 10.39 0.01 . 1 . . . . . . . . 5115 1 280 . 1 1 28 28 GLU HA H 1 4.42 0.01 . 1 . . . . . . . . 5115 1 281 . 1 1 28 28 GLU HB2 H 1 2.15 0.01 . 2 . . . . . . . . 5115 1 282 . 1 1 28 28 GLU HB3 H 1 2.28 0.01 . 2 . . . . . . . . 5115 1 283 . 1 1 28 28 GLU HG2 H 1 2.39 0.01 . 2 . . . . . . . . 5115 1 284 . 1 1 28 28 GLU HG3 H 1 2.51 0.01 . 2 . . . . . . . . 5115 1 285 . 1 1 28 28 GLU C C 13 177.1 0.1 . 1 . . . . . . . . 5115 1 286 . 1 1 28 28 GLU CA C 13 58.9 0.1 . 1 . . . . . . . . 5115 1 287 . 1 1 28 28 GLU CB C 13 28.0 0.1 . 1 . . . . . . . . 5115 1 288 . 1 1 28 28 GLU CG C 13 35.7 0.1 . 1 . . . . . . . . 5115 1 289 . 1 1 28 28 GLU N N 15 122.1 0.1 . 1 . . . . . . . . 5115 1 290 . 1 1 29 29 ASP H H 1 8.18 0.01 . 1 . . . . . . . . 5115 1 291 . 1 1 29 29 ASP HA H 1 5.02 0.01 . 1 . . . . . . . . 5115 1 292 . 1 1 29 29 ASP HB2 H 1 2.92 0.01 . 1 . . . . . . . . 5115 1 293 . 1 1 29 29 ASP HB3 H 1 2.92 0.01 . 1 . . . . . . . . 5115 1 294 . 1 1 29 29 ASP C C 13 175.2 0.1 . 1 . . . . . . . . 5115 1 295 . 1 1 29 29 ASP CA C 13 55.1 0.1 . 1 . . . . . . . . 5115 1 296 . 1 1 29 29 ASP CB C 13 41.1 0.1 . 1 . . . . . . . . 5115 1 297 . 1 1 29 29 ASP N N 15 120.3 0.1 . 1 . . . . . . . . 5115 1 298 . 1 1 30 30 TRP H H 1 7.46 0.01 . 1 . . . . . . . . 5115 1 299 . 1 1 30 30 TRP HA H 1 3.68 0.01 . 1 . . . . . . . . 5115 1 300 . 1 1 30 30 TRP HB2 H 1 3.22 0.01 . 1 . . . . . . . . 5115 1 301 . 1 1 30 30 TRP HB3 H 1 3.22 0.01 . 1 . . . . . . . . 5115 1 302 . 1 1 30 30 TRP HD1 H 1 7.06 0.01 . 1 . . . . . . . . 5115 1 303 . 1 1 30 30 TRP HE1 H 1 10.71 0.01 . 1 . . . . . . . . 5115 1 304 . 1 1 30 30 TRP HE3 H 1 7.26 0.01 . 1 . . . . . . . . 5115 1 305 . 1 1 30 30 TRP HZ2 H 1 7.20 0.01 . 1 . . . . . . . . 5115 1 306 . 1 1 30 30 TRP HZ3 H 1 7.22 0.01 . 1 . . . . . . . . 5115 1 307 . 1 1 30 30 TRP HH2 H 1 7.20 0.01 . 1 . . . . . . . . 5115 1 308 . 1 1 30 30 TRP C C 13 174.6 0.1 . 1 . . . . . . . . 5115 1 309 . 1 1 30 30 TRP CA C 13 60.8 0.1 . 1 . . . . . . . . 5115 1 310 . 1 1 30 30 TRP CB C 13 30.8 0.1 . 1 . . . . . . . . 5115 1 311 . 1 1 30 30 TRP CD1 C 13 127.1 0.1 . 1 . . . . . . . . 5115 1 312 . 1 1 30 30 TRP CE3 C 13 122.5 0.1 . 1 . . . . . . . . 5115 1 313 . 1 1 30 30 TRP CZ2 C 13 113.6 0.1 . 1 . . . . . . . . 5115 1 314 . 1 1 30 30 TRP CZ3 C 13 120.4 0.1 . 1 . . . . . . . . 5115 1 315 . 1 1 30 30 TRP CH2 C 13 122.7 0.1 . 1 . . . . . . . . 5115 1 316 . 1 1 30 30 TRP N N 15 119.8 0.1 . 1 . . . . . . . . 5115 1 317 . 1 1 30 30 TRP NE1 N 15 129.8 0.1 . 1 . . . . . . . . 5115 1 318 . 1 1 31 31 ASP H H 1 6.47 0.01 . 1 . . . . . . . . 5115 1 319 . 1 1 31 31 ASP HA H 1 3.98 0.01 . 1 . . . . . . . . 5115 1 320 . 1 1 31 31 ASP HB2 H 1 2.91 0.01 . 1 . . . . . . . . 5115 1 321 . 1 1 31 31 ASP HB3 H 1 2.91 0.01 . 1 . . . . . . . . 5115 1 322 . 1 1 31 31 ASP C C 13 174.4 0.1 . 1 . . . . . . . . 5115 1 323 . 1 1 31 31 ASP CA C 13 53.7 0.1 . 1 . . . . . . . . 5115 1 324 . 1 1 31 31 ASP CB C 13 41.5 0.1 . 1 . . . . . . . . 5115 1 325 . 1 1 31 31 ASP N N 15 121.8 0.1 . 1 . . . . . . . . 5115 1 326 . 1 1 32 32 GLU H H 1 8.74 0.01 . 1 . . . . . . . . 5115 1 327 . 1 1 32 32 GLU HA H 1 3.58 0.01 . 1 . . . . . . . . 5115 1 328 . 1 1 32 32 GLU HB2 H 1 1.80 0.01 . 2 . . . . . . . . 5115 1 329 . 1 1 32 32 GLU HB3 H 1 1.92 0.01 . 2 . . . . . . . . 5115 1 330 . 1 1 32 32 GLU HG2 H 1 2.09 0.01 . 2 . . . . . . . . 5115 1 331 . 1 1 32 32 GLU HG3 H 1 2.12 0.01 . 2 . . . . . . . . 5115 1 332 . 1 1 32 32 GLU C C 13 178.3 0.1 . 1 . . . . . . . . 5115 1 333 . 1 1 32 32 GLU CA C 13 60.9 0.1 . 1 . . . . . . . . 5115 1 334 . 1 1 32 32 GLU CB C 13 29.0 0.1 . 1 . . . . . . . . 5115 1 335 . 1 1 32 32 GLU CG C 13 37.2 0.1 . 1 . . . . . . . . 5115 1 336 . 1 1 32 32 GLU N N 15 114.9 0.1 . 1 . . . . . . . . 5115 1 337 . 1 1 33 33 LYS H H 1 7.90 0.01 . 1 . . . . . . . . 5115 1 338 . 1 1 33 33 LYS HA H 1 4.18 0.01 . 1 . . . . . . . . 5115 1 339 . 1 1 33 33 LYS HB2 H 1 1.74 0.01 . 2 . . . . . . . . 5115 1 340 . 1 1 33 33 LYS HB3 H 1 2.05 0.01 . 2 . . . . . . . . 5115 1 341 . 1 1 33 33 LYS HG2 H 1 1.44 0.01 . 2 . . . . . . . . 5115 1 342 . 1 1 33 33 LYS HD2 H 1 1.68 0.01 . 2 . . . . . . . . 5115 1 343 . 1 1 33 33 LYS C C 13 180.9 0.1 . 1 . . . . . . . . 5115 1 344 . 1 1 33 33 LYS CA C 13 59.0 0.1 . 1 . . . . . . . . 5115 1 345 . 1 1 33 33 LYS CB C 13 30.9 0.1 . 1 . . . . . . . . 5115 1 346 . 1 1 33 33 LYS CG C 13 24.5 0.1 . 1 . . . . . . . . 5115 1 347 . 1 1 33 33 LYS CD C 13 28.3 0.1 . 1 . . . . . . . . 5115 1 348 . 1 1 33 33 LYS CE C 13 42.0 0.1 . 1 . . . . . . . . 5115 1 349 . 1 1 33 33 LYS N N 15 120.3 0.1 . 1 . . . . . . . . 5115 1 350 . 1 1 34 34 VAL H H 1 8.28 0.01 . 1 . . . . . . . . 5115 1 351 . 1 1 34 34 VAL HA H 1 3.58 0.01 . 1 . . . . . . . . 5115 1 352 . 1 1 34 34 VAL HB H 1 1.76 0.01 . 1 . . . . . . . . 5115 1 353 . 1 1 34 34 VAL HG11 H 1 1.09 0.01 . 1 . . . . . . . . 5115 1 354 . 1 1 34 34 VAL HG12 H 1 1.09 0.01 . 1 . . . . . . . . 5115 1 355 . 1 1 34 34 VAL HG13 H 1 1.09 0.01 . 1 . . . . . . . . 5115 1 356 . 1 1 34 34 VAL HG21 H 1 0.83 0.01 . 1 . . . . . . . . 5115 1 357 . 1 1 34 34 VAL HG22 H 1 0.83 0.01 . 1 . . . . . . . . 5115 1 358 . 1 1 34 34 VAL HG23 H 1 0.83 0.01 . 1 . . . . . . . . 5115 1 359 . 1 1 34 34 VAL C C 13 177.8 0.1 . 1 . . . . . . . . 5115 1 360 . 1 1 34 34 VAL CA C 13 67.2 0.1 . 1 . . . . . . . . 5115 1 361 . 1 1 34 34 VAL CB C 13 32.3 0.1 . 1 . . . . . . . . 5115 1 362 . 1 1 34 34 VAL CG1 C 13 22.6 0.1 . 1 . . . . . . . . 5115 1 363 . 1 1 34 34 VAL CG2 C 13 22.1 0.1 . 1 . . . . . . . . 5115 1 364 . 1 1 34 34 VAL N N 15 123.6 0.1 . 1 . . . . . . . . 5115 1 365 . 1 1 35 35 ALA H H 1 8.02 0.01 . 1 . . . . . . . . 5115 1 366 . 1 1 35 35 ALA HA H 1 4.48 0.01 . 1 . . . . . . . . 5115 1 367 . 1 1 35 35 ALA HB1 H 1 1.73 0.01 . 1 . . . . . . . . 5115 1 368 . 1 1 35 35 ALA HB2 H 1 1.73 0.01 . 1 . . . . . . . . 5115 1 369 . 1 1 35 35 ALA HB3 H 1 1.73 0.01 . 1 . . . . . . . . 5115 1 370 . 1 1 35 35 ALA C C 13 179.2 0.1 . 1 . . . . . . . . 5115 1 371 . 1 1 35 35 ALA CA C 13 55.6 0.1 . 1 . . . . . . . . 5115 1 372 . 1 1 35 35 ALA CB C 13 19.3 0.1 . 1 . . . . . . . . 5115 1 373 . 1 1 35 35 ALA N N 15 121.5 0.1 . 1 . . . . . . . . 5115 1 374 . 1 1 36 36 GLU H H 1 7.83 0.01 . 1 . . . . . . . . 5115 1 375 . 1 1 36 36 GLU HA H 1 3.91 0.01 . 1 . . . . . . . . 5115 1 376 . 1 1 36 36 GLU HB2 H 1 2.19 0.01 . 2 . . . . . . . . 5115 1 377 . 1 1 36 36 GLU HB3 H 1 2.34 0.01 . 2 . . . . . . . . 5115 1 378 . 1 1 36 36 GLU HG2 H 1 2.43 0.01 . 1 . . . . . . . . 5115 1 379 . 1 1 36 36 GLU HG3 H 1 2.43 0.01 . 1 . . . . . . . . 5115 1 380 . 1 1 36 36 GLU C C 13 179.3 0.1 . 1 . . . . . . . . 5115 1 381 . 1 1 36 36 GLU CA C 13 60.4 0.1 . 1 . . . . . . . . 5115 1 382 . 1 1 36 36 GLU CB C 13 30.4 0.1 . 1 . . . . . . . . 5115 1 383 . 1 1 36 36 GLU CG C 13 37.7 0.1 . 1 . . . . . . . . 5115 1 384 . 1 1 36 36 GLU N N 15 115.2 0.1 . 1 . . . . . . . . 5115 1 385 . 1 1 37 37 TRP H H 1 7.83 0.01 . 1 . . . . . . . . 5115 1 386 . 1 1 37 37 TRP HA H 1 4.15 0.01 . 1 . . . . . . . . 5115 1 387 . 1 1 37 37 TRP HB2 H 1 3.28 0.01 . 2 . . . . . . . . 5115 1 388 . 1 1 37 37 TRP HB3 H 1 3.68 0.01 . 2 . . . . . . . . 5115 1 389 . 1 1 37 37 TRP HD1 H 1 7.33 0.01 . 1 . . . . . . . . 5115 1 390 . 1 1 37 37 TRP HE1 H 1 9.97 0.01 . 1 . . . . . . . . 5115 1 391 . 1 1 37 37 TRP HE3 H 1 7.30 0.01 . 1 . . . . . . . . 5115 1 392 . 1 1 37 37 TRP HZ2 H 1 6.87 0.01 . 1 . . . . . . . . 5115 1 393 . 1 1 37 37 TRP HZ3 H 1 6.68 0.01 . 1 . . . . . . . . 5115 1 394 . 1 1 37 37 TRP HH2 H 1 6.22 0.01 . 1 . . . . . . . . 5115 1 395 . 1 1 37 37 TRP C C 13 177.6 0.1 . 1 . . . . . . . . 5115 1 396 . 1 1 37 37 TRP CA C 13 62.9 0.1 . 1 . . . . . . . . 5115 1 397 . 1 1 37 37 TRP CB C 13 29.9 0.1 . 1 . . . . . . . . 5115 1 398 . 1 1 37 37 TRP CD1 C 13 127.2 0.1 . 1 . . . . . . . . 5115 1 399 . 1 1 37 37 TRP CE3 C 13 119.3 0.1 . 1 . . . . . . . . 5115 1 400 . 1 1 37 37 TRP CZ2 C 13 114.1 0.1 . 1 . . . . . . . . 5115 1 401 . 1 1 37 37 TRP CZ3 C 13 120.6 0.1 . 1 . . . . . . . . 5115 1 402 . 1 1 37 37 TRP CH2 C 13 123.6 0.1 . 1 . . . . . . . . 5115 1 403 . 1 1 37 37 TRP N N 15 122.6 0.1 . 1 . . . . . . . . 5115 1 404 . 1 1 37 37 TRP NE1 N 15 128.7 0.1 . 1 . . . . . . . . 5115 1 405 . 1 1 38 38 LEU H H 1 9.45 0.01 . 1 . . . . . . . . 5115 1 406 . 1 1 38 38 LEU HA H 1 3.74 0.01 . 1 . . . . . . . . 5115 1 407 . 1 1 38 38 LEU HB2 H 1 1.27 0.01 . 2 . . . . . . . . 5115 1 408 . 1 1 38 38 LEU HB3 H 1 2.41 0.01 . 2 . . . . . . . . 5115 1 409 . 1 1 38 38 LEU HG H 1 1.34 0.01 . 1 . . . . . . . . 5115 1 410 . 1 1 38 38 LEU HD11 H 1 1.32 0.01 . 1 . . . . . . . . 5115 1 411 . 1 1 38 38 LEU HD12 H 1 1.32 0.01 . 1 . . . . . . . . 5115 1 412 . 1 1 38 38 LEU HD13 H 1 1.32 0.01 . 1 . . . . . . . . 5115 1 413 . 1 1 38 38 LEU HD21 H 1 0.99 0.01 . 1 . . . . . . . . 5115 1 414 . 1 1 38 38 LEU HD22 H 1 0.99 0.01 . 1 . . . . . . . . 5115 1 415 . 1 1 38 38 LEU HD23 H 1 0.99 0.01 . 1 . . . . . . . . 5115 1 416 . 1 1 38 38 LEU C C 13 179.5 0.1 . 1 . . . . . . . . 5115 1 417 . 1 1 38 38 LEU CA C 13 58.0 0.1 . 1 . . . . . . . . 5115 1 418 . 1 1 38 38 LEU CB C 13 43.5 0.1 . 1 . . . . . . . . 5115 1 419 . 1 1 38 38 LEU CG C 13 26.9 0.1 . 1 . . . . . . . . 5115 1 420 . 1 1 38 38 LEU CD1 C 13 26.9 0.1 . 1 . . . . . . . . 5115 1 421 . 1 1 38 38 LEU CD2 C 13 23.6 0.1 . 1 . . . . . . . . 5115 1 422 . 1 1 38 38 LEU N N 15 120.0 0.1 . 1 . . . . . . . . 5115 1 423 . 1 1 39 39 ALA H H 1 8.97 0.01 . 1 . . . . . . . . 5115 1 424 . 1 1 39 39 ALA HA H 1 3.72 0.01 . 1 . . . . . . . . 5115 1 425 . 1 1 39 39 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 5115 1 426 . 1 1 39 39 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 5115 1 427 . 1 1 39 39 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 5115 1 428 . 1 1 39 39 ALA C C 13 179.5 0.1 . 1 . . . . . . . . 5115 1 429 . 1 1 39 39 ALA CA C 13 55.3 0.1 . 1 . . . . . . . . 5115 1 430 . 1 1 39 39 ALA CB C 13 18.3 0.1 . 1 . . . . . . . . 5115 1 431 . 1 1 39 39 ALA N N 15 120.0 0.1 . 1 . . . . . . . . 5115 1 432 . 1 1 40 40 ARG H H 1 7.76 0.01 . 1 . . . . . . . . 5115 1 433 . 1 1 40 40 ARG HA H 1 3.83 0.01 . 1 . . . . . . . . 5115 1 434 . 1 1 40 40 ARG HB2 H 1 1.70 0.01 . 2 . . . . . . . . 5115 1 435 . 1 1 40 40 ARG HB3 H 1 1.81 0.01 . 2 . . . . . . . . 5115 1 436 . 1 1 40 40 ARG HG2 H 1 1.17 0.01 . 2 . . . . . . . . 5115 1 437 . 1 1 40 40 ARG HG3 H 1 1.27 0.01 . 2 . . . . . . . . 5115 1 438 . 1 1 40 40 ARG HD2 H 1 3.24 0.01 . 1 . . . . . . . . 5115 1 439 . 1 1 40 40 ARG HD3 H 1 3.24 0.01 . 1 . . . . . . . . 5115 1 440 . 1 1 40 40 ARG C C 13 179.0 0.1 . 1 . . . . . . . . 5115 1 441 . 1 1 40 40 ARG CA C 13 59.5 0.1 . 1 . . . . . . . . 5115 1 442 . 1 1 40 40 ARG CB C 13 30.9 0.1 . 1 . . . . . . . . 5115 1 443 . 1 1 40 40 ARG CG C 13 28.0 0.1 . 1 . . . . . . . . 5115 1 444 . 1 1 40 40 ARG CD C 13 43.5 0.1 . 1 . . . . . . . . 5115 1 445 . 1 1 40 40 ARG N N 15 118.9 0.1 . 1 . . . . . . . . 5115 1 446 . 1 1 41 41 GLU H H 1 8.76 0.01 . 1 . . . . . . . . 5115 1 447 . 1 1 41 41 GLU HA H 1 3.82 0.01 . 1 . . . . . . . . 5115 1 448 . 1 1 41 41 GLU HB2 H 1 0.51 0.01 . 2 . . . . . . . . 5115 1 449 . 1 1 41 41 GLU HB3 H 1 1.32 0.01 . 2 . . . . . . . . 5115 1 450 . 1 1 41 41 GLU HG2 H 1 0.75 0.01 . 2 . . . . . . . . 5115 1 451 . 1 1 41 41 GLU HG3 H 1 1.38 0.01 . 2 . . . . . . . . 5115 1 452 . 1 1 41 41 GLU C C 13 178.2 0.1 . 1 . . . . . . . . 5115 1 453 . 1 1 41 41 GLU CA C 13 57.5 0.1 . 1 . . . . . . . . 5115 1 454 . 1 1 41 41 GLU CB C 13 28.9 0.1 . 1 . . . . . . . . 5115 1 455 . 1 1 41 41 GLU CG C 13 33.8 0.1 . 1 . . . . . . . . 5115 1 456 . 1 1 41 41 GLU N N 15 116.2 0.1 . 1 . . . . . . . . 5115 1 457 . 1 1 42 42 LEU H H 1 8.12 0.01 . 1 . . . . . . . . 5115 1 458 . 1 1 42 42 LEU HA H 1 4.48 0.01 . 1 . . . . . . . . 5115 1 459 . 1 1 42 42 LEU HB2 H 1 1.44 0.01 . 2 . . . . . . . . 5115 1 460 . 1 1 42 42 LEU HB3 H 1 1.96 0.01 . 2 . . . . . . . . 5115 1 461 . 1 1 42 42 LEU HG H 1 1.46 0.01 . 1 . . . . . . . . 5115 1 462 . 1 1 42 42 LEU HD11 H 1 0.82 0.01 . 1 . . . . . . . . 5115 1 463 . 1 1 42 42 LEU HD12 H 1 0.82 0.01 . 1 . . . . . . . . 5115 1 464 . 1 1 42 42 LEU HD13 H 1 0.82 0.01 . 1 . . . . . . . . 5115 1 465 . 1 1 42 42 LEU HD21 H 1 0.59 0.01 . 1 . . . . . . . . 5115 1 466 . 1 1 42 42 LEU HD22 H 1 0.59 0.01 . 1 . . . . . . . . 5115 1 467 . 1 1 42 42 LEU HD23 H 1 0.59 0.01 . 1 . . . . . . . . 5115 1 468 . 1 1 42 42 LEU C C 13 178.4 0.1 . 1 . . . . . . . . 5115 1 469 . 1 1 42 42 LEU CA C 13 55.6 0.1 . 1 . . . . . . . . 5115 1 470 . 1 1 42 42 LEU CB C 13 41.1 0.1 . 1 . . . . . . . . 5115 1 471 . 1 1 42 42 LEU CG C 13 27.5 0.1 . 1 . . . . . . . . 5115 1 472 . 1 1 42 42 LEU CD1 C 13 27.8 0.1 . 1 . . . . . . . . 5115 1 473 . 1 1 42 42 LEU CD2 C 13 22.6 0.1 . 1 . . . . . . . . 5115 1 474 . 1 1 42 42 LEU N N 15 113.9 0.1 . 1 . . . . . . . . 5115 1 475 . 1 1 43 43 GLU H H 1 6.42 0.01 . 1 . . . . . . . . 5115 1 476 . 1 1 43 43 GLU HA H 1 4.98 0.01 . 1 . . . . . . . . 5115 1 477 . 1 1 43 43 GLU HB2 H 1 2.31 0.01 . 2 . . . . . . . . 5115 1 478 . 1 1 43 43 GLU HB3 H 1 2.49 0.01 . 2 . . . . . . . . 5115 1 479 . 1 1 43 43 GLU HG2 H 1 2.03 0.01 . 2 . . . . . . . . 5115 1 480 . 1 1 43 43 GLU HG3 H 1 2.30 0.01 . 2 . . . . . . . . 5115 1 481 . 1 1 43 43 GLU C C 13 176.7 0.1 . 1 . . . . . . . . 5115 1 482 . 1 1 43 43 GLU CA C 13 55.1 0.1 . 1 . . . . . . . . 5115 1 483 . 1 1 43 43 GLU CB C 13 33.8 0.1 . 1 . . . . . . . . 5115 1 484 . 1 1 43 43 GLU CG C 13 37.2 0.1 . 1 . . . . . . . . 5115 1 485 . 1 1 43 43 GLU N N 15 114.4 0.1 . 1 . . . . . . . . 5115 1 486 . 1 1 44 44 GLY H H 1 7.04 0.01 . 1 . . . . . . . . 5115 1 487 . 1 1 44 44 GLY HA2 H 1 3.78 0.01 . 2 . . . . . . . . 5115 1 488 . 1 1 44 44 GLY HA3 H 1 3.92 0.01 . 2 . . . . . . . . 5115 1 489 . 1 1 44 44 GLY C C 13 174.5 0.1 . 1 . . . . . . . . 5115 1 490 . 1 1 44 44 GLY CA C 13 46.7 0.1 . 1 . . . . . . . . 5115 1 491 . 1 1 44 44 GLY N N 15 108.3 0.1 . 1 . . . . . . . . 5115 1 492 . 1 1 45 45 ILE H H 1 7.99 0.01 . 1 . . . . . . . . 5115 1 493 . 1 1 45 45 ILE HA H 1 3.76 0.01 . 1 . . . . . . . . 5115 1 494 . 1 1 45 45 ILE HB H 1 1.28 0.01 . 1 . . . . . . . . 5115 1 495 . 1 1 45 45 ILE HG12 H 1 0.93 0.01 . 2 . . . . . . . . 5115 1 496 . 1 1 45 45 ILE HG13 H 1 1.30 0.01 . 2 . . . . . . . . 5115 1 497 . 1 1 45 45 ILE HG21 H 1 0.07 0.01 . 1 . . . . . . . . 5115 1 498 . 1 1 45 45 ILE HG22 H 1 0.07 0.01 . 1 . . . . . . . . 5115 1 499 . 1 1 45 45 ILE HG23 H 1 0.07 0.01 . 1 . . . . . . . . 5115 1 500 . 1 1 45 45 ILE HD11 H 1 0.61 0.01 . 1 . . . . . . . . 5115 1 501 . 1 1 45 45 ILE HD12 H 1 0.61 0.01 . 1 . . . . . . . . 5115 1 502 . 1 1 45 45 ILE HD13 H 1 0.61 0.01 . 1 . . . . . . . . 5115 1 503 . 1 1 45 45 ILE C C 13 175.1 0.1 . 1 . . . . . . . . 5115 1 504 . 1 1 45 45 ILE CA C 13 60.4 0.1 . 1 . . . . . . . . 5115 1 505 . 1 1 45 45 ILE CB C 13 37.3 0.1 . 1 . . . . . . . . 5115 1 506 . 1 1 45 45 ILE CG1 C 13 26.5 0.1 . 1 . . . . . . . . 5115 1 507 . 1 1 45 45 ILE CG2 C 13 16.7 0.1 . 1 . . . . . . . . 5115 1 508 . 1 1 45 45 ILE CD1 C 13 15.0 0.1 . 1 . . . . . . . . 5115 1 509 . 1 1 45 45 ILE N N 15 122.8 0.1 . 1 . . . . . . . . 5115 1 510 . 1 1 46 46 GLN H H 1 8.54 0.01 . 1 . . . . . . . . 5115 1 511 . 1 1 46 46 GLN HA H 1 3.82 0.01 . 1 . . . . . . . . 5115 1 512 . 1 1 46 46 GLN HB2 H 1 1.89 0.01 . 2 . . . . . . . . 5115 1 513 . 1 1 46 46 GLN HB3 H 1 2.01 0.01 . 2 . . . . . . . . 5115 1 514 . 1 1 46 46 GLN HG2 H 1 2.32 0.01 . 2 . . . . . . . . 5115 1 515 . 1 1 46 46 GLN HG3 H 1 2.41 0.01 . 2 . . . . . . . . 5115 1 516 . 1 1 46 46 GLN HE21 H 1 6.85 0.01 . 2 . . . . . . . . 5115 1 517 . 1 1 46 46 GLN HE22 H 1 7.29 0.01 . 2 . . . . . . . . 5115 1 518 . 1 1 46 46 GLN C C 13 175.9 0.1 . 1 . . . . . . . . 5115 1 519 . 1 1 46 46 GLN CA C 13 58.0 0.1 . 1 . . . . . . . . 5115 1 520 . 1 1 46 46 GLN CB C 13 28.4 0.1 . 1 . . . . . . . . 5115 1 521 . 1 1 46 46 GLN CG C 13 33.3 0.1 . 1 . . . . . . . . 5115 1 522 . 1 1 46 46 GLN N N 15 127.5 0.1 . 1 . . . . . . . . 5115 1 523 . 1 1 46 46 GLN NE2 N 15 112.9 0.1 . 1 . . . . . . . . 5115 1 524 . 1 1 47 47 LYS H H 1 7.17 0.01 . 1 . . . . . . . . 5115 1 525 . 1 1 47 47 LYS HA H 1 4.47 0.01 . 1 . . . . . . . . 5115 1 526 . 1 1 47 47 LYS HB2 H 1 1.63 0.01 . 2 . . . . . . . . 5115 1 527 . 1 1 47 47 LYS HB3 H 1 1.68 0.01 . 2 . . . . . . . . 5115 1 528 . 1 1 47 47 LYS HG2 H 1 1.24 0.01 . 2 . . . . . . . . 5115 1 529 . 1 1 47 47 LYS HG3 H 1 1.30 0.01 . 2 . . . . . . . . 5115 1 530 . 1 1 47 47 LYS C C 13 174.8 0.1 . 1 . . . . . . . . 5115 1 531 . 1 1 47 47 LYS CA C 13 55.0 0.1 . 1 . . . . . . . . 5115 1 532 . 1 1 47 47 LYS CB C 13 34.7 0.1 . 1 . . . . . . . . 5115 1 533 . 1 1 47 47 LYS CG C 13 25.1 0.1 . 1 . . . . . . . . 5115 1 534 . 1 1 47 47 LYS CD C 13 29.9 0.1 . 1 . . . . . . . . 5115 1 535 . 1 1 47 47 LYS N N 15 116.9 0.1 . 1 . . . . . . . . 5115 1 536 . 1 1 48 48 MET H H 1 9.24 0.01 . 1 . . . . . . . . 5115 1 537 . 1 1 48 48 MET HA H 1 3.44 0.01 . 1 . . . . . . . . 5115 1 538 . 1 1 48 48 MET HB2 H 1 1.16 0.01 . 2 . . . . . . . . 5115 1 539 . 1 1 48 48 MET HB3 H 1 1.98 0.01 . 2 . . . . . . . . 5115 1 540 . 1 1 48 48 MET HG2 H 1 1.73 0.01 . 2 . . . . . . . . 5115 1 541 . 1 1 48 48 MET HG3 H 1 2.06 0.01 . 2 . . . . . . . . 5115 1 542 . 1 1 48 48 MET HE1 H 1 0.68 0.01 . 1 . . . . . . . . 5115 1 543 . 1 1 48 48 MET HE2 H 1 0.68 0.01 . 1 . . . . . . . . 5115 1 544 . 1 1 48 48 MET HE3 H 1 0.68 0.01 . 1 . . . . . . . . 5115 1 545 . 1 1 48 48 MET C C 13 176.1 0.1 . 1 . . . . . . . . 5115 1 546 . 1 1 48 48 MET CA C 13 56.6 0.1 . 1 . . . . . . . . 5115 1 547 . 1 1 48 48 MET CB C 13 33.6 0.1 . 1 . . . . . . . . 5115 1 548 . 1 1 48 48 MET CG C 13 32.8 0.1 . 1 . . . . . . . . 5115 1 549 . 1 1 48 48 MET CE C 13 15.5 0.1 . 1 . . . . . . . . 5115 1 550 . 1 1 48 48 MET N N 15 127.5 0.1 . 1 . . . . . . . . 5115 1 551 . 1 1 49 49 THR H H 1 9.29 0.01 . 1 . . . . . . . . 5115 1 552 . 1 1 49 49 THR HA H 1 4.86 0.01 . 1 . . . . . . . . 5115 1 553 . 1 1 49 49 THR HB H 1 4.91 0.01 . 1 . . . . . . . . 5115 1 554 . 1 1 49 49 THR HG21 H 1 1.47 0.01 . 1 . . . . . . . . 5115 1 555 . 1 1 49 49 THR HG22 H 1 1.47 0.01 . 1 . . . . . . . . 5115 1 556 . 1 1 49 49 THR HG23 H 1 1.47 0.01 . 1 . . . . . . . . 5115 1 557 . 1 1 49 49 THR C C 13 175.4 0.1 . 1 . . . . . . . . 5115 1 558 . 1 1 49 49 THR CA C 13 61.0 0.1 . 1 . . . . . . . . 5115 1 559 . 1 1 49 49 THR CB C 13 72.4 0.1 . 1 . . . . . . . . 5115 1 560 . 1 1 49 49 THR CG2 C 13 21.7 0.1 . 1 . . . . . . . . 5115 1 561 . 1 1 49 49 THR N N 15 119.0 0.1 . 1 . . . . . . . . 5115 1 562 . 1 1 50 50 GLU HA H 1 4.50 0.01 . 1 . . . . . . . . 5115 1 563 . 1 1 50 50 GLU HB2 H 1 2.26 0.01 . 1 . . . . . . . . 5115 1 564 . 1 1 50 50 GLU HB3 H 1 2.26 0.01 . 1 . . . . . . . . 5115 1 565 . 1 1 50 50 GLU HG2 H 1 2.51 0.01 . 1 . . . . . . . . 5115 1 566 . 1 1 50 50 GLU HG3 H 1 2.51 0.01 . 1 . . . . . . . . 5115 1 567 . 1 1 50 50 GLU C C 13 179.6 0.1 . 1 . . . . . . . . 5115 1 568 . 1 1 50 50 GLU CA C 13 60.4 0.1 . 1 . . . . . . . . 5115 1 569 . 1 1 50 50 GLU CB C 13 29.4 0.1 . 1 . . . . . . . . 5115 1 570 . 1 1 50 50 GLU CG C 13 36.7 0.1 . 1 . . . . . . . . 5115 1 571 . 1 1 51 51 GLU H H 1 8.09 0.01 . 1 . . . . . . . . 5115 1 572 . 1 1 51 51 GLU HA H 1 4.33 0.01 . 1 . . . . . . . . 5115 1 573 . 1 1 51 51 GLU HB2 H 1 1.73 0.01 . 2 . . . . . . . . 5115 1 574 . 1 1 51 51 GLU HB3 H 1 1.79 0.01 . 2 . . . . . . . . 5115 1 575 . 1 1 51 51 GLU HG2 H 1 2.33 0.01 . 2 . . . . . . . . 5115 1 576 . 1 1 51 51 GLU HG3 H 1 2.64 0.01 . 2 . . . . . . . . 5115 1 577 . 1 1 51 51 GLU C C 13 178.1 0.1 . 1 . . . . . . . . 5115 1 578 . 1 1 51 51 GLU CA C 13 60.4 0.1 . 1 . . . . . . . . 5115 1 579 . 1 1 51 51 GLU CB C 13 31.1 0.1 . 1 . . . . . . . . 5115 1 580 . 1 1 51 51 GLU CG C 13 37.7 0.1 . 1 . . . . . . . . 5115 1 581 . 1 1 51 51 GLU N N 15 117.8 0.1 . 1 . . . . . . . . 5115 1 582 . 1 1 52 52 HIS H H 1 7.26 0.01 . 1 . . . . . . . . 5115 1 583 . 1 1 52 52 HIS HA H 1 3.97 0.01 . 1 . . . . . . . . 5115 1 584 . 1 1 52 52 HIS HB2 H 1 2.89 0.01 . 2 . . . . . . . . 5115 1 585 . 1 1 52 52 HIS HB3 H 1 3.27 0.01 . 2 . . . . . . . . 5115 1 586 . 1 1 52 52 HIS HD2 H 1 5.57 0.01 . 1 . . . . . . . . 5115 1 587 . 1 1 52 52 HIS HE1 H 1 7.80 0.01 . 1 . . . . . . . . 5115 1 588 . 1 1 52 52 HIS HE2 H 1 11.34 0.01 . 1 . . . . . . . . 5115 1 589 . 1 1 52 52 HIS C C 13 179.0 0.1 . 1 . . . . . . . . 5115 1 590 . 1 1 52 52 HIS CA C 13 63.7 0.1 . 1 . . . . . . . . 5115 1 591 . 1 1 52 52 HIS CB C 13 32.3 0.1 . 1 . . . . . . . . 5115 1 592 . 1 1 52 52 HIS CD2 C 13 118.4 0.1 . 1 . . . . . . . . 5115 1 593 . 1 1 52 52 HIS CE1 C 13 138.6 0.1 . 1 . . . . . . . . 5115 1 594 . 1 1 52 52 HIS N N 15 116.1 0.1 . 1 . . . . . . . . 5115 1 595 . 1 1 52 52 HIS NE2 N 15 170.6 0.1 . 1 . . . . . . . . 5115 1 596 . 1 1 53 53 TRP H H 1 8.44 0.01 . 1 . . . . . . . . 5115 1 597 . 1 1 53 53 TRP HA H 1 4.72 0.01 . 1 . . . . . . . . 5115 1 598 . 1 1 53 53 TRP HB2 H 1 3.34 0.01 . 2 . . . . . . . . 5115 1 599 . 1 1 53 53 TRP HB3 H 1 3.46 0.01 . 2 . . . . . . . . 5115 1 600 . 1 1 53 53 TRP HD1 H 1 7.07 0.01 . 1 . . . . . . . . 5115 1 601 . 1 1 53 53 TRP HE1 H 1 10.28 0.01 . 1 . . . . . . . . 5115 1 602 . 1 1 53 53 TRP HE3 H 1 7.74 0.01 . 1 . . . . . . . . 5115 1 603 . 1 1 53 53 TRP HZ2 H 1 7.62 0.01 . 1 . . . . . . . . 5115 1 604 . 1 1 53 53 TRP HZ3 H 1 7.05 0.01 . 1 . . . . . . . . 5115 1 605 . 1 1 53 53 TRP HH2 H 1 7.67 0.01 . 1 . . . . . . . . 5115 1 606 . 1 1 53 53 TRP C C 13 178.1 0.1 . 1 . . . . . . . . 5115 1 607 . 1 1 53 53 TRP CA C 13 60.7 0.1 . 1 . . . . . . . . 5115 1 608 . 1 1 53 53 TRP CB C 13 30.2 0.1 . 1 . . . . . . . . 5115 1 609 . 1 1 53 53 TRP CD1 C 13 128.1 0.1 . 1 . . . . . . . . 5115 1 610 . 1 1 53 53 TRP CE3 C 13 119.7 0.1 . 1 . . . . . . . . 5115 1 611 . 1 1 53 53 TRP CZ2 C 13 115.5 0.1 . 1 . . . . . . . . 5115 1 612 . 1 1 53 53 TRP CZ3 C 13 120.6 0.1 . 1 . . . . . . . . 5115 1 613 . 1 1 53 53 TRP CH2 C 13 124.9 0.1 . 1 . . . . . . . . 5115 1 614 . 1 1 53 53 TRP N N 15 116.9 0.1 . 1 . . . . . . . . 5115 1 615 . 1 1 53 53 TRP NE1 N 15 130.0 0.1 . 1 . . . . . . . . 5115 1 616 . 1 1 54 54 LYS H H 1 8.59 0.01 . 1 . . . . . . . . 5115 1 617 . 1 1 54 54 LYS HA H 1 4.24 0.01 . 1 . . . . . . . . 5115 1 618 . 1 1 54 54 LYS HB2 H 1 2.22 0.01 . 2 . . . . . . . . 5115 1 619 . 1 1 54 54 LYS HB3 H 1 2.29 0.01 . 2 . . . . . . . . 5115 1 620 . 1 1 54 54 LYS HG2 H 1 1.31 0.01 . 2 . . . . . . . . 5115 1 621 . 1 1 54 54 LYS HG3 H 1 1.73 0.01 . 2 . . . . . . . . 5115 1 622 . 1 1 54 54 LYS C C 13 179.6 0.1 . 1 . . . . . . . . 5115 1 623 . 1 1 54 54 LYS CA C 13 59.9 0.1 . 1 . . . . . . . . 5115 1 624 . 1 1 54 54 LYS CB C 13 32.9 0.1 . 1 . . . . . . . . 5115 1 625 . 1 1 54 54 LYS CG C 13 25.1 0.1 . 1 . . . . . . . . 5115 1 626 . 1 1 54 54 LYS CD C 13 29.5 0.1 . 1 . . . . . . . . 5115 1 627 . 1 1 54 54 LYS CE C 13 42.5 0.1 . 1 . . . . . . . . 5115 1 628 . 1 1 54 54 LYS N N 15 121.0 0.1 . 1 . . . . . . . . 5115 1 629 . 1 1 55 55 LEU H H 1 7.65 0.01 . 1 . . . . . . . . 5115 1 630 . 1 1 55 55 LEU HA H 1 4.38 0.01 . 1 . . . . . . . . 5115 1 631 . 1 1 55 55 LEU HB2 H 1 1.78 0.01 . 2 . . . . . . . . 5115 1 632 . 1 1 55 55 LEU HB3 H 1 2.24 0.01 . 2 . . . . . . . . 5115 1 633 . 1 1 55 55 LEU HG H 1 1.61 0.01 . 1 . . . . . . . . 5115 1 634 . 1 1 55 55 LEU HD11 H 1 1.08 0.01 . 1 . . . . . . . . 5115 1 635 . 1 1 55 55 LEU HD12 H 1 1.08 0.01 . 1 . . . . . . . . 5115 1 636 . 1 1 55 55 LEU HD13 H 1 1.08 0.01 . 1 . . . . . . . . 5115 1 637 . 1 1 55 55 LEU HD21 H 1 1.01 0.01 . 1 . . . . . . . . 5115 1 638 . 1 1 55 55 LEU HD22 H 1 1.01 0.01 . 1 . . . . . . . . 5115 1 639 . 1 1 55 55 LEU HD23 H 1 1.01 0.01 . 1 . . . . . . . . 5115 1 640 . 1 1 55 55 LEU C C 13 177.4 0.1 . 1 . . . . . . . . 5115 1 641 . 1 1 55 55 LEU CA C 13 58.3 0.1 . 1 . . . . . . . . 5115 1 642 . 1 1 55 55 LEU CB C 13 42.1 0.1 . 1 . . . . . . . . 5115 1 643 . 1 1 55 55 LEU CG C 13 27.5 0.1 . 1 . . . . . . . . 5115 1 644 . 1 1 55 55 LEU CD1 C 13 24.9 0.1 . 1 . . . . . . . . 5115 1 645 . 1 1 55 55 LEU CD2 C 13 28.2 0.1 . 1 . . . . . . . . 5115 1 646 . 1 1 55 55 LEU N N 15 117.5 0.1 . 1 . . . . . . . . 5115 1 647 . 1 1 56 56 VAL H H 1 8.78 0.01 . 1 . . . . . . . . 5115 1 648 . 1 1 56 56 VAL HA H 1 3.49 0.01 . 1 . . . . . . . . 5115 1 649 . 1 1 56 56 VAL HB H 1 2.35 0.01 . 1 . . . . . . . . 5115 1 650 . 1 1 56 56 VAL HG11 H 1 1.22 0.01 . 1 . . . . . . . . 5115 1 651 . 1 1 56 56 VAL HG12 H 1 1.22 0.01 . 1 . . . . . . . . 5115 1 652 . 1 1 56 56 VAL HG13 H 1 1.22 0.01 . 1 . . . . . . . . 5115 1 653 . 1 1 56 56 VAL HG21 H 1 1.11 0.01 . 1 . . . . . . . . 5115 1 654 . 1 1 56 56 VAL HG22 H 1 1.11 0.01 . 1 . . . . . . . . 5115 1 655 . 1 1 56 56 VAL HG23 H 1 1.11 0.01 . 1 . . . . . . . . 5115 1 656 . 1 1 56 56 VAL C C 13 177.1 0.1 . 1 . . . . . . . . 5115 1 657 . 1 1 56 56 VAL CA C 13 67.8 0.1 . 1 . . . . . . . . 5115 1 658 . 1 1 56 56 VAL CB C 13 32.4 0.1 . 1 . . . . . . . . 5115 1 659 . 1 1 56 56 VAL CG1 C 13 22.0 0.1 . 1 . . . . . . . . 5115 1 660 . 1 1 56 56 VAL CG2 C 13 25.3 0.1 . 1 . . . . . . . . 5115 1 661 . 1 1 56 56 VAL N N 15 118.4 0.1 . 1 . . . . . . . . 5115 1 662 . 1 1 57 57 LYS H H 1 9.34 0.01 . 1 . . . . . . . . 5115 1 663 . 1 1 57 57 LYS HA H 1 4.21 0.01 . 1 . . . . . . . . 5115 1 664 . 1 1 57 57 LYS HB2 H 1 2.09 0.01 . 2 . . . . . . . . 5115 1 665 . 1 1 57 57 LYS HB3 H 1 2.18 0.01 . 2 . . . . . . . . 5115 1 666 . 1 1 57 57 LYS HG2 H 1 1.77 0.01 . 2 . . . . . . . . 5115 1 667 . 1 1 57 57 LYS HG3 H 1 2.06 0.01 . 2 . . . . . . . . 5115 1 668 . 1 1 57 57 LYS C C 13 179.3 0.1 . 1 . . . . . . . . 5115 1 669 . 1 1 57 57 LYS CA C 13 60.7 0.1 . 1 . . . . . . . . 5115 1 670 . 1 1 57 57 LYS CB C 13 32.2 0.1 . 1 . . . . . . . . 5115 1 671 . 1 1 57 57 LYS CG C 13 26.7 0.1 . 1 . . . . . . . . 5115 1 672 . 1 1 57 57 LYS CD C 13 29.4 0.1 . 1 . . . . . . . . 5115 1 673 . 1 1 57 57 LYS CE C 13 41.4 0.1 . 1 . . . . . . . . 5115 1 674 . 1 1 57 57 LYS N N 15 118.0 0.1 . 1 . . . . . . . . 5115 1 675 . 1 1 58 58 TYR H H 1 7.46 0.01 . 1 . . . . . . . . 5115 1 676 . 1 1 58 58 TYR HA H 1 4.42 0.01 . 1 . . . . . . . . 5115 1 677 . 1 1 58 58 TYR HB2 H 1 3.10 0.01 . 2 . . . . . . . . 5115 1 678 . 1 1 58 58 TYR HB3 H 1 3.34 0.01 . 2 . . . . . . . . 5115 1 679 . 1 1 58 58 TYR HD1 H 1 7.03 0.01 . 3 . . . . . . . . 5115 1 680 . 1 1 58 58 TYR HE1 H 1 6.63 0.01 . 3 . . . . . . . . 5115 1 681 . 1 1 58 58 TYR C C 13 177.3 0.1 . 1 . . . . . . . . 5115 1 682 . 1 1 58 58 TYR CA C 13 61.8 0.1 . 1 . . . . . . . . 5115 1 683 . 1 1 58 58 TYR CB C 13 38.3 0.1 . 1 . . . . . . . . 5115 1 684 . 1 1 58 58 TYR CD1 C 13 132.9 0.1 . 3 . . . . . . . . 5115 1 685 . 1 1 58 58 TYR CE1 C 13 117.8 0.1 . 3 . . . . . . . . 5115 1 686 . 1 1 58 58 TYR N N 15 119.7 0.1 . 1 . . . . . . . . 5115 1 687 . 1 1 59 59 LEU H H 1 8.23 0.01 . 1 . . . . . . . . 5115 1 688 . 1 1 59 59 LEU HA H 1 3.61 0.01 . 1 . . . . . . . . 5115 1 689 . 1 1 59 59 LEU HB2 H 1 1.32 0.01 . 2 . . . . . . . . 5115 1 690 . 1 1 59 59 LEU HB3 H 1 1.81 0.01 . 2 . . . . . . . . 5115 1 691 . 1 1 59 59 LEU HG H 1 2.24 0.01 . 1 . . . . . . . . 5115 1 692 . 1 1 59 59 LEU HD11 H 1 0.64 0.01 . 1 . . . . . . . . 5115 1 693 . 1 1 59 59 LEU HD12 H 1 0.64 0.01 . 1 . . . . . . . . 5115 1 694 . 1 1 59 59 LEU HD13 H 1 0.64 0.01 . 1 . . . . . . . . 5115 1 695 . 1 1 59 59 LEU C C 13 178.9 0.1 . 1 . . . . . . . . 5115 1 696 . 1 1 59 59 LEU CA C 13 58.1 0.1 . 1 . . . . . . . . 5115 1 697 . 1 1 59 59 LEU CB C 13 41.2 0.1 . 1 . . . . . . . . 5115 1 698 . 1 1 59 59 LEU CG C 13 26.2 0.1 . 1 . . . . . . . . 5115 1 699 . 1 1 59 59 LEU CD1 C 13 27.8 0.1 . 1 . . . . . . . . 5115 1 700 . 1 1 59 59 LEU N N 15 118.4 0.1 . 1 . . . . . . . . 5115 1 701 . 1 1 60 60 ARG H H 1 8.84 0.01 . 1 . . . . . . . . 5115 1 702 . 1 1 60 60 ARG HA H 1 4.03 0.01 . 1 . . . . . . . . 5115 1 703 . 1 1 60 60 ARG C C 13 178.0 0.1 . 1 . . . . . . . . 5115 1 704 . 1 1 60 60 ARG CA C 13 58.0 0.1 . 1 . . . . . . . . 5115 1 705 . 1 1 60 60 ARG CB C 13 29.4 0.1 . 1 . . . . . . . . 5115 1 706 . 1 1 60 60 ARG CG C 13 25.4 0.1 . 1 . . . . . . . . 5115 1 707 . 1 1 60 60 ARG N N 15 117.7 0.1 . 1 . . . . . . . . 5115 1 708 . 1 1 61 61 GLU H H 1 8.04 0.01 . 1 . . . . . . . . 5115 1 709 . 1 1 61 61 GLU HA H 1 4.09 0.01 . 1 . . . . . . . . 5115 1 710 . 1 1 61 61 GLU HB2 H 1 2.10 0.01 . 2 . . . . . . . . 5115 1 711 . 1 1 61 61 GLU HB3 H 1 2.19 0.01 . 2 . . . . . . . . 5115 1 712 . 1 1 61 61 GLU HG2 H 1 2.23 0.01 . 2 . . . . . . . . 5115 1 713 . 1 1 61 61 GLU HG3 H 1 2.43 0.01 . 2 . . . . . . . . 5115 1 714 . 1 1 61 61 GLU C C 13 179.3 0.1 . 1 . . . . . . . . 5115 1 715 . 1 1 61 61 GLU CA C 13 59.4 0.1 . 1 . . . . . . . . 5115 1 716 . 1 1 61 61 GLU CB C 13 29.5 0.1 . 1 . . . . . . . . 5115 1 717 . 1 1 61 61 GLU CG C 13 36.7 0.1 . 1 . . . . . . . . 5115 1 718 . 1 1 61 61 GLU N N 15 119.3 0.1 . 1 . . . . . . . . 5115 1 719 . 1 1 62 62 TYR H H 1 8.26 0.01 . 1 . . . . . . . . 5115 1 720 . 1 1 62 62 TYR HA H 1 4.07 0.01 . 1 . . . . . . . . 5115 1 721 . 1 1 62 62 TYR HB2 H 1 2.60 0.01 . 2 . . . . . . . . 5115 1 722 . 1 1 62 62 TYR HB3 H 1 3.04 0.01 . 2 . . . . . . . . 5115 1 723 . 1 1 62 62 TYR HD1 H 1 7.31 0.01 . 3 . . . . . . . . 5115 1 724 . 1 1 62 62 TYR HE1 H 1 6.51 0.01 . 3 . . . . . . . . 5115 1 725 . 1 1 62 62 TYR C C 13 178.4 0.1 . 1 . . . . . . . . 5115 1 726 . 1 1 62 62 TYR CA C 13 62.4 0.1 . 1 . . . . . . . . 5115 1 727 . 1 1 62 62 TYR CB C 13 38.6 0.1 . 1 . . . . . . . . 5115 1 728 . 1 1 62 62 TYR CD1 C 13 134.4 0.1 . 3 . . . . . . . . 5115 1 729 . 1 1 62 62 TYR CE1 C 13 118.5 0.1 . 3 . . . . . . . . 5115 1 730 . 1 1 62 62 TYR N N 15 122.9 0.1 . 1 . . . . . . . . 5115 1 731 . 1 1 63 63 TRP H H 1 9.04 0.01 . 1 . . . . . . . . 5115 1 732 . 1 1 63 63 TRP HA H 1 4.13 0.01 . 1 . . . . . . . . 5115 1 733 . 1 1 63 63 TRP HB2 H 1 3.09 0.01 . 2 . . . . . . . . 5115 1 734 . 1 1 63 63 TRP HB3 H 1 3.49 0.01 . 2 . . . . . . . . 5115 1 735 . 1 1 63 63 TRP HD1 H 1 6.51 0.01 . 1 . . . . . . . . 5115 1 736 . 1 1 63 63 TRP HE1 H 1 9.89 0.01 . 1 . . . . . . . . 5115 1 737 . 1 1 63 63 TRP HE3 H 1 7.19 0.01 . 1 . . . . . . . . 5115 1 738 . 1 1 63 63 TRP HZ2 H 1 7.39 0.01 . 1 . . . . . . . . 5115 1 739 . 1 1 63 63 TRP HZ3 H 1 7.01 0.01 . 1 . . . . . . . . 5115 1 740 . 1 1 63 63 TRP HH2 H 1 7.07 0.01 . 1 . . . . . . . . 5115 1 741 . 1 1 63 63 TRP C C 13 179.4 0.1 . 1 . . . . . . . . 5115 1 742 . 1 1 63 63 TRP CA C 13 62.6 0.1 . 1 . . . . . . . . 5115 1 743 . 1 1 63 63 TRP CB C 13 27.5 0.1 . 1 . . . . . . . . 5115 1 744 . 1 1 63 63 TRP CD1 C 13 124.9 0.1 . 1 . . . . . . . . 5115 1 745 . 1 1 63 63 TRP CE3 C 13 119.8 0.1 . 1 . . . . . . . . 5115 1 746 . 1 1 63 63 TRP CZ2 C 13 114.1 0.1 . 1 . . . . . . . . 5115 1 747 . 1 1 63 63 TRP CZ3 C 13 121.6 0.1 . 1 . . . . . . . . 5115 1 748 . 1 1 63 63 TRP CH2 C 13 124.4 0.1 . 1 . . . . . . . . 5115 1 749 . 1 1 63 63 TRP N N 15 122.6 0.1 . 1 . . . . . . . . 5115 1 750 . 1 1 63 63 TRP NE1 N 15 128.6 0.1 . 1 . . . . . . . . 5115 1 751 . 1 1 64 64 GLU H H 1 9.01 0.01 . 1 . . . . . . . . 5115 1 752 . 1 1 64 64 GLU HA H 1 3.12 0.01 . 1 . . . . . . . . 5115 1 753 . 1 1 64 64 GLU HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5115 1 754 . 1 1 64 64 GLU HB3 H 1 2.15 0.01 . 2 . . . . . . . . 5115 1 755 . 1 1 64 64 GLU HG2 H 1 2.37 0.01 . 2 . . . . . . . . 5115 1 756 . 1 1 64 64 GLU HG3 H 1 2.79 0.01 . 2 . . . . . . . . 5115 1 757 . 1 1 64 64 GLU C C 13 177.5 0.1 . 1 . . . . . . . . 5115 1 758 . 1 1 64 64 GLU CA C 13 59.5 0.1 . 1 . . . . . . . . 5115 1 759 . 1 1 64 64 GLU CB C 13 29.9 0.1 . 1 . . . . . . . . 5115 1 760 . 1 1 64 64 GLU CG C 13 37.8 0.1 . 1 . . . . . . . . 5115 1 761 . 1 1 64 64 GLU N N 15 120.2 0.1 . 1 . . . . . . . . 5115 1 762 . 1 1 65 65 THR H H 1 7.38 0.01 . 1 . . . . . . . . 5115 1 763 . 1 1 65 65 THR HA H 1 3.71 0.01 . 1 . . . . . . . . 5115 1 764 . 1 1 65 65 THR HB H 1 3.45 0.01 . 1 . . . . . . . . 5115 1 765 . 1 1 65 65 THR HG21 H 1 0.02 0.01 . 1 . . . . . . . . 5115 1 766 . 1 1 65 65 THR HG22 H 1 0.02 0.01 . 1 . . . . . . . . 5115 1 767 . 1 1 65 65 THR HG23 H 1 0.02 0.01 . 1 . . . . . . . . 5115 1 768 . 1 1 65 65 THR C C 13 174.9 0.1 . 1 . . . . . . . . 5115 1 769 . 1 1 65 65 THR CA C 13 65.4 0.1 . 1 . . . . . . . . 5115 1 770 . 1 1 65 65 THR CB C 13 69.2 0.1 . 1 . . . . . . . . 5115 1 771 . 1 1 65 65 THR CG2 C 13 20.2 0.1 . 1 . . . . . . . . 5115 1 772 . 1 1 65 65 THR N N 15 113.3 0.1 . 1 . . . . . . . . 5115 1 773 . 1 1 66 66 PHE H H 1 8.59 0.01 . 1 . . . . . . . . 5115 1 774 . 1 1 66 66 PHE HA H 1 4.45 0.01 . 1 . . . . . . . . 5115 1 775 . 1 1 66 66 PHE HB2 H 1 2.25 0.01 . 2 . . . . . . . . 5115 1 776 . 1 1 66 66 PHE HB3 H 1 3.04 0.01 . 2 . . . . . . . . 5115 1 777 . 1 1 66 66 PHE HD1 H 1 6.40 0.01 . 3 . . . . . . . . 5115 1 778 . 1 1 66 66 PHE HE1 H 1 7.07 0.01 . 3 . . . . . . . . 5115 1 779 . 1 1 66 66 PHE C C 13 177.8 0.1 . 1 . . . . . . . . 5115 1 780 . 1 1 66 66 PHE CA C 13 59.2 0.1 . 1 . . . . . . . . 5115 1 781 . 1 1 66 66 PHE CB C 13 41.1 0.1 . 1 . . . . . . . . 5115 1 782 . 1 1 66 66 PHE CD1 C 13 132.0 0.1 . 3 . . . . . . . . 5115 1 783 . 1 1 66 66 PHE CE1 C 13 130.9 0.1 . 3 . . . . . . . . 5115 1 784 . 1 1 66 66 PHE N N 15 117.2 0.1 . 1 . . . . . . . . 5115 1 785 . 1 1 67 67 GLY H H 1 8.48 0.01 . 1 . . . . . . . . 5115 1 786 . 1 1 67 67 GLY HA2 H 1 2.87 0.01 . 2 . . . . . . . . 5115 1 787 . 1 1 67 67 GLY HA3 H 1 3.81 0.01 . 2 . . . . . . . . 5115 1 788 . 1 1 67 67 GLY C C 13 179.3 0.1 . 1 . . . . . . . . 5115 1 789 . 1 1 67 67 GLY CA C 13 46.0 0.1 . 1 . . . . . . . . 5115 1 790 . 1 1 67 67 GLY N N 15 108.9 0.1 . 1 . . . . . . . . 5115 1 791 . 1 1 68 68 THR H H 1 7.07 0.01 . 1 . . . . . . . . 5115 1 792 . 1 1 68 68 THR HA H 1 4.81 0.01 . 1 . . . . . . . . 5115 1 793 . 1 1 68 68 THR HB H 1 4.27 0.01 . 1 . . . . . . . . 5115 1 794 . 1 1 68 68 THR HG21 H 1 1.12 0.01 . 1 . . . . . . . . 5115 1 795 . 1 1 68 68 THR HG22 H 1 1.12 0.01 . 1 . . . . . . . . 5115 1 796 . 1 1 68 68 THR HG23 H 1 1.12 0.01 . 1 . . . . . . . . 5115 1 797 . 1 1 68 68 THR C C 13 171.9 0.1 . 1 . . . . . . . . 5115 1 798 . 1 1 68 68 THR CA C 13 59.0 0.1 . 1 . . . . . . . . 5115 1 799 . 1 1 68 68 THR CB C 13 71.3 0.1 . 1 . . . . . . . . 5115 1 800 . 1 1 68 68 THR CG2 C 13 20.5 0.1 . 1 . . . . . . . . 5115 1 801 . 1 1 68 68 THR N N 15 108.9 0.1 . 1 . . . . . . . . 5115 1 802 . 1 1 69 69 CYS H H 1 8.76 0.01 . 1 . . . . . . . . 5115 1 803 . 1 1 69 69 CYS HA H 1 4.81 0.01 . 1 . . . . . . . . 5115 1 804 . 1 1 69 69 CYS HB2 H 1 3.23 0.01 . 1 . . . . . . . . 5115 1 805 . 1 1 69 69 CYS HB3 H 1 3.23 0.01 . 1 . . . . . . . . 5115 1 806 . 1 1 69 69 CYS CA C 13 53.1 0.1 . 1 . . . . . . . . 5115 1 807 . 1 1 69 69 CYS CB C 13 42.4 0.1 . 1 . . . . . . . . 5115 1 808 . 1 1 69 69 CYS N N 15 121.3 0.1 . 1 . . . . . . . . 5115 1 809 . 1 1 72 72 ILE HA H 1 3.77 0.01 . 1 . . . . . . . . 5115 1 810 . 1 1 72 72 ILE HB H 1 1.95 0.01 . 1 . . . . . . . . 5115 1 811 . 1 1 72 72 ILE HG12 H 1 1.35 0.01 . 2 . . . . . . . . 5115 1 812 . 1 1 72 72 ILE HG13 H 1 1.60 0.01 . 2 . . . . . . . . 5115 1 813 . 1 1 72 72 ILE HG21 H 1 1.01 0.01 . 1 . . . . . . . . 5115 1 814 . 1 1 72 72 ILE HG22 H 1 1.01 0.01 . 1 . . . . . . . . 5115 1 815 . 1 1 72 72 ILE HG23 H 1 1.01 0.01 . 1 . . . . . . . . 5115 1 816 . 1 1 72 72 ILE HD11 H 1 0.94 0.01 . 1 . . . . . . . . 5115 1 817 . 1 1 72 72 ILE HD12 H 1 0.94 0.01 . 1 . . . . . . . . 5115 1 818 . 1 1 72 72 ILE HD13 H 1 0.94 0.01 . 1 . . . . . . . . 5115 1 819 . 1 1 72 72 ILE C C 13 176.6 0.1 . 1 . . . . . . . . 5115 1 820 . 1 1 72 72 ILE CA C 13 63.8 0.1 . 1 . . . . . . . . 5115 1 821 . 1 1 72 72 ILE CB C 13 38.2 0.1 . 1 . . . . . . . . 5115 1 822 . 1 1 72 72 ILE CG1 C 13 29.2 0.1 . 1 . . . . . . . . 5115 1 823 . 1 1 72 72 ILE CG2 C 13 18.5 0.1 . 1 . . . . . . . . 5115 1 824 . 1 1 72 72 ILE CD1 C 13 14.2 0.1 . 1 . . . . . . . . 5115 1 825 . 1 1 73 73 LYS H H 1 8.57 0.01 . 1 . . . . . . . . 5115 1 826 . 1 1 73 73 LYS HA H 1 4.08 0.01 . 1 . . . . . . . . 5115 1 827 . 1 1 73 73 LYS HB2 H 1 1.75 0.01 . 2 . . . . . . . . 5115 1 828 . 1 1 73 73 LYS HB3 H 1 1.84 0.01 . 2 . . . . . . . . 5115 1 829 . 1 1 73 73 LYS HG2 H 1 1.51 0.01 . 2 . . . . . . . . 5115 1 830 . 1 1 73 73 LYS HG3 H 1 1.41 0.01 . 2 . . . . . . . . 5115 1 831 . 1 1 73 73 LYS C C 13 179.4 0.1 . 1 . . . . . . . . 5115 1 832 . 1 1 73 73 LYS CA C 13 59.6 0.1 . 1 . . . . . . . . 5115 1 833 . 1 1 73 73 LYS CB C 13 32.4 0.1 . 1 . . . . . . . . 5115 1 834 . 1 1 73 73 LYS CG C 13 25.3 0.1 . 1 . . . . . . . . 5115 1 835 . 1 1 73 73 LYS CD C 13 29.4 0.1 . 1 . . . . . . . . 5115 1 836 . 1 1 73 73 LYS CE C 13 42.1 0.1 . 1 . . . . . . . . 5115 1 837 . 1 1 73 73 LYS N N 15 118.7 0.1 . 1 . . . . . . . . 5115 1 838 . 1 1 74 74 MET H H 1 7.04 0.01 . 1 . . . . . . . . 5115 1 839 . 1 1 74 74 MET HA H 1 4.31 0.01 . 1 . . . . . . . . 5115 1 840 . 1 1 74 74 MET HB2 H 1 2.04 0.01 . 2 . . . . . . . . 5115 1 841 . 1 1 74 74 MET HB3 H 1 2.25 0.01 . 2 . . . . . . . . 5115 1 842 . 1 1 74 74 MET C C 13 176.9 0.1 . 1 . . . . . . . . 5115 1 843 . 1 1 74 74 MET CA C 13 57.6 0.1 . 1 . . . . . . . . 5115 1 844 . 1 1 74 74 MET CB C 13 32.4 0.1 . 1 . . . . . . . . 5115 1 845 . 1 1 74 74 MET CG C 13 29.4 0.1 . 1 . . . . . . . . 5115 1 846 . 1 1 74 74 MET CE C 13 16.9 0.1 . 1 . . . . . . . . 5115 1 847 . 1 1 74 74 MET N N 15 117.0 0.1 . 1 . . . . . . . . 5115 1 848 . 1 1 75 75 VAL H H 1 7.61 0.01 . 1 . . . . . . . . 5115 1 849 . 1 1 75 75 VAL HA H 1 3.44 0.01 . 1 . . . . . . . . 5115 1 850 . 1 1 75 75 VAL HB H 1 2.28 0.01 . 1 . . . . . . . . 5115 1 851 . 1 1 75 75 VAL HG11 H 1 0.85 0.01 . 2 . . . . . . . . 5115 1 852 . 1 1 75 75 VAL HG12 H 1 0.85 0.01 . 2 . . . . . . . . 5115 1 853 . 1 1 75 75 VAL HG13 H 1 0.85 0.01 . 2 . . . . . . . . 5115 1 854 . 1 1 75 75 VAL HG21 H 1 0.88 0.01 . 2 . . . . . . . . 5115 1 855 . 1 1 75 75 VAL HG22 H 1 0.88 0.01 . 2 . . . . . . . . 5115 1 856 . 1 1 75 75 VAL HG23 H 1 0.88 0.01 . 2 . . . . . . . . 5115 1 857 . 1 1 75 75 VAL C C 13 180.6 0.1 . 1 . . . . . . . . 5115 1 858 . 1 1 75 75 VAL CA C 13 66.4 0.1 . 1 . . . . . . . . 5115 1 859 . 1 1 75 75 VAL CB C 13 32.1 0.1 . 1 . . . . . . . . 5115 1 860 . 1 1 75 75 VAL CG1 C 13 23.2 0.1 . 1 . . . . . . . . 5115 1 861 . 1 1 75 75 VAL CG2 C 13 23.2 0.1 . 1 . . . . . . . . 5115 1 862 . 1 1 75 75 VAL N N 15 118.7 0.1 . 1 . . . . . . . . 5115 1 863 . 1 1 76 76 THR H H 1 8.86 0.01 . 1 . . . . . . . . 5115 1 864 . 1 1 76 76 THR HA H 1 4.16 0.01 . 1 . . . . . . . . 5115 1 865 . 1 1 76 76 THR HB H 1 4.00 0.01 . 1 . . . . . . . . 5115 1 866 . 1 1 76 76 THR HG21 H 1 1.18 0.01 . 1 . . . . . . . . 5115 1 867 . 1 1 76 76 THR HG22 H 1 1.18 0.01 . 1 . . . . . . . . 5115 1 868 . 1 1 76 76 THR HG23 H 1 1.18 0.01 . 1 . . . . . . . . 5115 1 869 . 1 1 76 76 THR C C 13 177.0 0.1 . 1 . . . . . . . . 5115 1 870 . 1 1 76 76 THR CA C 13 65.9 0.1 . 1 . . . . . . . . 5115 1 871 . 1 1 76 76 THR CB C 13 68.7 0.1 . 1 . . . . . . . . 5115 1 872 . 1 1 76 76 THR CG2 C 13 21.2 0.1 . 1 . . . . . . . . 5115 1 873 . 1 1 76 76 THR N N 15 118.2 0.1 . 1 . . . . . . . . 5115 1 874 . 1 1 77 77 LYS H H 1 7.27 0.01 . 1 . . . . . . . . 5115 1 875 . 1 1 77 77 LYS HA H 1 4.00 0.01 . 1 . . . . . . . . 5115 1 876 . 1 1 77 77 LYS HB2 H 1 1.97 0.01 . 2 . . . . . . . . 5115 1 877 . 1 1 77 77 LYS HB3 H 1 2.00 0.01 . 2 . . . . . . . . 5115 1 878 . 1 1 77 77 LYS HG2 H 1 1.41 0.01 . 2 . . . . . . . . 5115 1 879 . 1 1 77 77 LYS HG3 H 1 1.46 0.01 . 2 . . . . . . . . 5115 1 880 . 1 1 77 77 LYS C C 13 178.5 0.1 . 1 . . . . . . . . 5115 1 881 . 1 1 77 77 LYS CA C 13 59.6 0.1 . 1 . . . . . . . . 5115 1 882 . 1 1 77 77 LYS CB C 13 32.8 0.1 . 1 . . . . . . . . 5115 1 883 . 1 1 77 77 LYS CG C 13 25.1 0.1 . 1 . . . . . . . . 5115 1 884 . 1 1 77 77 LYS CD C 13 29.4 0.1 . 1 . . . . . . . . 5115 1 885 . 1 1 77 77 LYS CE C 13 42.0 0.1 . 1 . . . . . . . . 5115 1 886 . 1 1 77 77 LYS N N 15 122.6 0.1 . 1 . . . . . . . . 5115 1 887 . 1 1 78 78 GLU H H 1 8.14 0.01 . 1 . . . . . . . . 5115 1 888 . 1 1 78 78 GLU HA H 1 4.15 0.01 . 1 . . . . . . . . 5115 1 889 . 1 1 78 78 GLU HB2 H 1 1.52 0.01 . 2 . . . . . . . . 5115 1 890 . 1 1 78 78 GLU HB3 H 1 1.72 0.01 . 2 . . . . . . . . 5115 1 891 . 1 1 78 78 GLU HG2 H 1 2.15 0.01 . 2 . . . . . . . . 5115 1 892 . 1 1 78 78 GLU HG3 H 1 2.46 0.01 . 2 . . . . . . . . 5115 1 893 . 1 1 78 78 GLU C C 13 178.4 0.1 . 1 . . . . . . . . 5115 1 894 . 1 1 78 78 GLU CA C 13 58.5 0.1 . 1 . . . . . . . . 5115 1 895 . 1 1 78 78 GLU CB C 13 29.9 0.1 . 1 . . . . . . . . 5115 1 896 . 1 1 78 78 GLU CG C 13 36.8 0.1 . 1 . . . . . . . . 5115 1 897 . 1 1 78 78 GLU N N 15 114.6 0.1 . 1 . . . . . . . . 5115 1 898 . 1 1 79 79 THR H H 1 7.78 0.01 . 1 . . . . . . . . 5115 1 899 . 1 1 79 79 THR HA H 1 4.06 0.01 . 1 . . . . . . . . 5115 1 900 . 1 1 79 79 THR HB H 1 3.44 0.01 . 1 . . . . . . . . 5115 1 901 . 1 1 79 79 THR HG21 H 1 0.80 0.01 . 1 . . . . . . . . 5115 1 902 . 1 1 79 79 THR HG22 H 1 0.80 0.01 . 1 . . . . . . . . 5115 1 903 . 1 1 79 79 THR HG23 H 1 0.80 0.01 . 1 . . . . . . . . 5115 1 904 . 1 1 79 79 THR C C 13 175.2 0.1 . 1 . . . . . . . . 5115 1 905 . 1 1 79 79 THR CA C 13 62.4 0.1 . 1 . . . . . . . . 5115 1 906 . 1 1 79 79 THR CB C 13 71.6 0.1 . 1 . . . . . . . . 5115 1 907 . 1 1 79 79 THR CG2 C 13 20.6 0.1 . 1 . . . . . . . . 5115 1 908 . 1 1 79 79 THR N N 15 105.4 0.1 . 1 . . . . . . . . 5115 1 909 . 1 1 80 80 GLY H H 1 7.43 0.01 . 1 . . . . . . . . 5115 1 910 . 1 1 80 80 GLY HA2 H 1 3.74 0.01 . 2 . . . . . . . . 5115 1 911 . 1 1 80 80 GLY HA3 H 1 4.07 0.01 . 2 . . . . . . . . 5115 1 912 . 1 1 80 80 GLY C C 13 174.2 0.1 . 1 . . . . . . . . 5115 1 913 . 1 1 80 80 GLY CA C 13 45.4 0.1 . 1 . . . . . . . . 5115 1 914 . 1 1 80 80 GLY N N 15 109.2 0.1 . 1 . . . . . . . . 5115 1 915 . 1 1 81 81 PHE H H 1 7.77 0.01 . 1 . . . . . . . . 5115 1 916 . 1 1 81 81 PHE HA H 1 4.98 0.01 . 1 . . . . . . . . 5115 1 917 . 1 1 81 81 PHE HB2 H 1 2.87 0.01 . 2 . . . . . . . . 5115 1 918 . 1 1 81 81 PHE HB3 H 1 2.92 0.01 . 2 . . . . . . . . 5115 1 919 . 1 1 81 81 PHE HD1 H 1 7.06 0.01 . 3 . . . . . . . . 5115 1 920 . 1 1 81 81 PHE HE1 H 1 7.36 0.01 . 3 . . . . . . . . 5115 1 921 . 1 1 81 81 PHE HZ H 1 7.27 0.01 . 1 . . . . . . . . 5115 1 922 . 1 1 81 81 PHE C C 13 174.4 0.1 . 1 . . . . . . . . 5115 1 923 . 1 1 81 81 PHE CA C 13 54.7 0.1 . 1 . . . . . . . . 5115 1 924 . 1 1 81 81 PHE CB C 13 38.3 0.1 . 1 . . . . . . . . 5115 1 925 . 1 1 81 81 PHE CD1 C 13 130.4 0.1 . 3 . . . . . . . . 5115 1 926 . 1 1 81 81 PHE CE1 C 13 131.0 0.1 . 3 . . . . . . . . 5115 1 927 . 1 1 81 81 PHE CZ C 13 129.2 0.1 . 1 . . . . . . . . 5115 1 928 . 1 1 81 81 PHE N N 15 120.4 0.1 . 1 . . . . . . . . 5115 1 929 . 1 1 82 82 SER H H 1 8.42 0.01 . 1 . . . . . . . . 5115 1 930 . 1 1 82 82 SER HA H 1 4.37 0.01 . 1 . . . . . . . . 5115 1 931 . 1 1 82 82 SER HB2 H 1 4.12 0.01 . 2 . . . . . . . . 5115 1 932 . 1 1 82 82 SER C C 13 174.1 0.1 . 1 . . . . . . . . 5115 1 933 . 1 1 82 82 SER CA C 13 56.6 0.1 . 1 . . . . . . . . 5115 1 934 . 1 1 82 82 SER CB C 13 65.5 0.1 . 1 . . . . . . . . 5115 1 935 . 1 1 82 82 SER N N 15 118.3 0.1 . 1 . . . . . . . . 5115 1 936 . 1 1 83 83 LEU H H 1 8.92 0.01 . 1 . . . . . . . . 5115 1 937 . 1 1 83 83 LEU HA H 1 4.03 0.01 . 1 . . . . . . . . 5115 1 938 . 1 1 83 83 LEU HB2 H 1 1.60 0.01 . 2 . . . . . . . . 5115 1 939 . 1 1 83 83 LEU HB3 H 1 1.92 0.01 . 2 . . . . . . . . 5115 1 940 . 1 1 83 83 LEU HG H 1 1.89 0.01 . 1 . . . . . . . . 5115 1 941 . 1 1 83 83 LEU HD11 H 1 1.08 0.01 . 1 . . . . . . . . 5115 1 942 . 1 1 83 83 LEU HD12 H 1 1.08 0.01 . 1 . . . . . . . . 5115 1 943 . 1 1 83 83 LEU HD13 H 1 1.08 0.01 . 1 . . . . . . . . 5115 1 944 . 1 1 83 83 LEU HD21 H 1 1.04 0.01 . 1 . . . . . . . . 5115 1 945 . 1 1 83 83 LEU HD22 H 1 1.04 0.01 . 1 . . . . . . . . 5115 1 946 . 1 1 83 83 LEU HD23 H 1 1.04 0.01 . 1 . . . . . . . . 5115 1 947 . 1 1 83 83 LEU C C 13 178.2 0.1 . 1 . . . . . . . . 5115 1 948 . 1 1 83 83 LEU CA C 13 59.0 0.1 . 1 . . . . . . . . 5115 1 949 . 1 1 83 83 LEU CB C 13 42.2 0.1 . 1 . . . . . . . . 5115 1 950 . 1 1 83 83 LEU CG C 13 27.2 0.1 . 1 . . . . . . . . 5115 1 951 . 1 1 83 83 LEU CD1 C 13 24.5 0.1 . 1 . . . . . . . . 5115 1 952 . 1 1 83 83 LEU CD2 C 13 25.6 0.1 . 1 . . . . . . . . 5115 1 953 . 1 1 83 83 LEU N N 15 121.9 0.1 . 1 . . . . . . . . 5115 1 954 . 1 1 84 84 GLU H H 1 8.63 0.01 . 1 . . . . . . . . 5115 1 955 . 1 1 84 84 GLU HA H 1 4.09 0.01 . 1 . . . . . . . . 5115 1 956 . 1 1 84 84 GLU HB2 H 1 1.89 0.01 . 2 . . . . . . . . 5115 1 957 . 1 1 84 84 GLU HB3 H 1 2.05 0.01 . 2 . . . . . . . . 5115 1 958 . 1 1 84 84 GLU HG2 H 1 2.26 0.01 . 2 . . . . . . . . 5115 1 959 . 1 1 84 84 GLU HG3 H 1 2.29 0.01 . 2 . . . . . . . . 5115 1 960 . 1 1 84 84 GLU C C 13 179.3 0.1 . 1 . . . . . . . . 5115 1 961 . 1 1 84 84 GLU CA C 13 60.3 0.1 . 1 . . . . . . . . 5115 1 962 . 1 1 84 84 GLU CB C 13 29.0 0.1 . 1 . . . . . . . . 5115 1 963 . 1 1 84 84 GLU CG C 13 37.2 0.1 . 1 . . . . . . . . 5115 1 964 . 1 1 84 84 GLU N N 15 116.7 0.1 . 1 . . . . . . . . 5115 1 965 . 1 1 85 85 LYS H H 1 7.86 0.01 . 1 . . . . . . . . 5115 1 966 . 1 1 85 85 LYS HA H 1 4.09 0.01 . 1 . . . . . . . . 5115 1 967 . 1 1 85 85 LYS HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5115 1 968 . 1 1 85 85 LYS HB3 H 1 2.17 0.01 . 2 . . . . . . . . 5115 1 969 . 1 1 85 85 LYS HG2 H 1 0.83 0.01 . 2 . . . . . . . . 5115 1 970 . 1 1 85 85 LYS HG3 H 1 1.30 0.01 . 2 . . . . . . . . 5115 1 971 . 1 1 85 85 LYS HD2 H 1 1.41 0.01 . 2 . . . . . . . . 5115 1 972 . 1 1 85 85 LYS HD3 H 1 1.65 0.01 . 2 . . . . . . . . 5115 1 973 . 1 1 85 85 LYS C C 13 178.4 0.1 . 1 . . . . . . . . 5115 1 974 . 1 1 85 85 LYS CA C 13 57.9 0.1 . 1 . . . . . . . . 5115 1 975 . 1 1 85 85 LYS CB C 13 31.4 0.1 . 1 . . . . . . . . 5115 1 976 . 1 1 85 85 LYS CG C 13 25.1 0.1 . 1 . . . . . . . . 5115 1 977 . 1 1 85 85 LYS CD C 13 28.0 0.1 . 1 . . . . . . . . 5115 1 978 . 1 1 85 85 LYS CE C 13 42.5 0.1 . 1 . . . . . . . . 5115 1 979 . 1 1 85 85 LYS N N 15 122.1 0.1 . 1 . . . . . . . . 5115 1 980 . 1 1 86 86 ILE H H 1 8.48 0.01 . 1 . . . . . . . . 5115 1 981 . 1 1 86 86 ILE HA H 1 3.39 0.01 . 1 . . . . . . . . 5115 1 982 . 1 1 86 86 ILE HB H 1 2.11 0.01 . 1 . . . . . . . . 5115 1 983 . 1 1 86 86 ILE HG12 H 1 0.83 0.01 . 2 . . . . . . . . 5115 1 984 . 1 1 86 86 ILE HG13 H 1 2.07 0.01 . 2 . . . . . . . . 5115 1 985 . 1 1 86 86 ILE HG21 H 1 0.64 0.01 . 1 . . . . . . . . 5115 1 986 . 1 1 86 86 ILE HG22 H 1 0.64 0.01 . 1 . . . . . . . . 5115 1 987 . 1 1 86 86 ILE HG23 H 1 0.64 0.01 . 1 . . . . . . . . 5115 1 988 . 1 1 86 86 ILE HD11 H 1 0.79 0.01 . 1 . . . . . . . . 5115 1 989 . 1 1 86 86 ILE HD12 H 1 0.79 0.01 . 1 . . . . . . . . 5115 1 990 . 1 1 86 86 ILE HD13 H 1 0.79 0.01 . 1 . . . . . . . . 5115 1 991 . 1 1 86 86 ILE C C 13 177.4 0.1 . 1 . . . . . . . . 5115 1 992 . 1 1 86 86 ILE CA C 13 67.4 0.1 . 1 . . . . . . . . 5115 1 993 . 1 1 86 86 ILE CB C 13 37.1 0.1 . 1 . . . . . . . . 5115 1 994 . 1 1 86 86 ILE CG1 C 13 29.8 0.1 . 1 . . . . . . . . 5115 1 995 . 1 1 86 86 ILE CG2 C 13 16.8 0.1 . 1 . . . . . . . . 5115 1 996 . 1 1 86 86 ILE CD1 C 13 14.2 0.1 . 1 . . . . . . . . 5115 1 997 . 1 1 86 86 ILE N N 15 119.8 0.1 . 1 . . . . . . . . 5115 1 998 . 1 1 87 87 TYR H H 1 7.95 0.01 . 1 . . . . . . . . 5115 1 999 . 1 1 87 87 TYR HA H 1 4.53 0.01 . 1 . . . . . . . . 5115 1 1000 . 1 1 87 87 TYR HB2 H 1 2.94 0.01 . 2 . . . . . . . . 5115 1 1001 . 1 1 87 87 TYR HB3 H 1 3.06 0.01 . 2 . . . . . . . . 5115 1 1002 . 1 1 87 87 TYR HD1 H 1 7.40 0.01 . 3 . . . . . . . . 5115 1 1003 . 1 1 87 87 TYR HE1 H 1 6.77 0.01 . 3 . . . . . . . . 5115 1 1004 . 1 1 87 87 TYR C C 13 178.0 0.1 . 1 . . . . . . . . 5115 1 1005 . 1 1 87 87 TYR CA C 13 61.8 0.1 . 1 . . . . . . . . 5115 1 1006 . 1 1 87 87 TYR CB C 13 39.0 0.1 . 1 . . . . . . . . 5115 1 1007 . 1 1 87 87 TYR CD1 C 13 133.6 0.1 . 3 . . . . . . . . 5115 1 1008 . 1 1 87 87 TYR CE1 C 13 118.1 0.1 . 3 . . . . . . . . 5115 1 1009 . 1 1 87 87 TYR N N 15 116.7 0.1 . 1 . . . . . . . . 5115 1 1010 . 1 1 88 88 GLN H H 1 7.56 0.01 . 1 . . . . . . . . 5115 1 1011 . 1 1 88 88 GLN HA H 1 4.03 0.01 . 1 . . . . . . . . 5115 1 1012 . 1 1 88 88 GLN HB2 H 1 2.10 0.01 . 2 . . . . . . . . 5115 1 1013 . 1 1 88 88 GLN HB3 H 1 2.24 0.01 . 2 . . . . . . . . 5115 1 1014 . 1 1 88 88 GLN HG2 H 1 2.35 0.01 . 2 . . . . . . . . 5115 1 1015 . 1 1 88 88 GLN HG3 H 1 2.59 0.01 . 2 . . . . . . . . 5115 1 1016 . 1 1 88 88 GLN HE21 H 1 6.71 0.01 . 2 . . . . . . . . 5115 1 1017 . 1 1 88 88 GLN HE22 H 1 7.39 0.01 . 2 . . . . . . . . 5115 1 1018 . 1 1 88 88 GLN C C 13 177.9 0.1 . 1 . . . . . . . . 5115 1 1019 . 1 1 88 88 GLN CA C 13 58.4 0.1 . 1 . . . . . . . . 5115 1 1020 . 1 1 88 88 GLN CB C 13 28.3 0.1 . 1 . . . . . . . . 5115 1 1021 . 1 1 88 88 GLN CG C 13 34.0 0.1 . 1 . . . . . . . . 5115 1 1022 . 1 1 88 88 GLN N N 15 118.8 0.1 . 1 . . . . . . . . 5115 1 1023 . 1 1 88 88 GLN NE2 N 15 111.4 0.1 . 1 . . . . . . . . 5115 1 1024 . 1 1 89 89 LEU H H 1 7.55 0.01 . 1 . . . . . . . . 5115 1 1025 . 1 1 89 89 LEU HA H 1 3.80 0.01 . 1 . . . . . . . . 5115 1 1026 . 1 1 89 89 LEU HB2 H 1 0.56 0.01 . 2 . . . . . . . . 5115 1 1027 . 1 1 89 89 LEU HB3 H 1 1.81 0.01 . 2 . . . . . . . . 5115 1 1028 . 1 1 89 89 LEU HG H 1 1.41 0.01 . 1 . . . . . . . . 5115 1 1029 . 1 1 89 89 LEU HD11 H 1 0.09 0.01 . 1 . . . . . . . . 5115 1 1030 . 1 1 89 89 LEU HD12 H 1 0.09 0.01 . 1 . . . . . . . . 5115 1 1031 . 1 1 89 89 LEU HD13 H 1 0.09 0.01 . 1 . . . . . . . . 5115 1 1032 . 1 1 89 89 LEU HD21 H 1 -0.17 0.01 . 1 . . . . . . . . 5115 1 1033 . 1 1 89 89 LEU HD22 H 1 -0.17 0.01 . 1 . . . . . . . . 5115 1 1034 . 1 1 89 89 LEU HD23 H 1 -0.17 0.01 . 1 . . . . . . . . 5115 1 1035 . 1 1 89 89 LEU C C 13 176.1 0.1 . 1 . . . . . . . . 5115 1 1036 . 1 1 89 89 LEU CA C 13 56.6 0.1 . 1 . . . . . . . . 5115 1 1037 . 1 1 89 89 LEU CB C 13 43.5 0.1 . 1 . . . . . . . . 5115 1 1038 . 1 1 89 89 LEU CG C 13 25.6 0.1 . 1 . . . . . . . . 5115 1 1039 . 1 1 89 89 LEU CD1 C 13 26.6 0.1 . 1 . . . . . . . . 5115 1 1040 . 1 1 89 89 LEU CD2 C 13 20.6 0.1 . 1 . . . . . . . . 5115 1 1041 . 1 1 89 89 LEU N N 15 119.1 0.1 . 1 . . . . . . . . 5115 1 1042 . 1 1 90 90 PHE H H 1 8.65 0.01 . 1 . . . . . . . . 5115 1 1043 . 1 1 90 90 PHE HA H 1 5.01 0.01 . 1 . . . . . . . . 5115 1 1044 . 1 1 90 90 PHE HB2 H 1 2.67 0.01 . 2 . . . . . . . . 5115 1 1045 . 1 1 90 90 PHE HB3 H 1 3.06 0.01 . 2 . . . . . . . . 5115 1 1046 . 1 1 90 90 PHE HD1 H 1 7.14 0.01 . 3 . . . . . . . . 5115 1 1047 . 1 1 90 90 PHE HE1 H 1 7.11 0.01 . 3 . . . . . . . . 5115 1 1048 . 1 1 90 90 PHE C C 13 175.2 0.1 . 1 . . . . . . . . 5115 1 1049 . 1 1 90 90 PHE CA C 13 55.3 0.1 . 1 . . . . . . . . 5115 1 1050 . 1 1 90 90 PHE CB C 13 40.8 0.1 . 1 . . . . . . . . 5115 1 1051 . 1 1 90 90 PHE CD1 C 13 133.1 0.1 . 1 . . . . . . . . 5115 1 1052 . 1 1 90 90 PHE CE1 C 13 130.3 0.1 . 3 . . . . . . . . 5115 1 1053 . 1 1 90 90 PHE N N 15 115.4 0.1 . 1 . . . . . . . . 5115 1 1054 . 1 1 91 91 PRO HA H 1 4.81 0.01 . 1 . . . . . . . . 5115 1 1055 . 1 1 91 91 PRO HG2 H 1 2.06 0.01 . 2 . . . . . . . . 5115 1 1056 . 1 1 91 91 PRO HG3 H 1 2.17 0.01 . 2 . . . . . . . . 5115 1 1057 . 1 1 91 91 PRO HD2 H 1 3.63 0.01 . 2 . . . . . . . . 5115 1 1058 . 1 1 91 91 PRO HD3 H 1 3.93 0.01 . 2 . . . . . . . . 5115 1 1059 . 1 1 91 91 PRO C C 13 179.0 0.1 . 1 . . . . . . . . 5115 1 1060 . 1 1 91 91 PRO CA C 13 65.0 0.1 . 1 . . . . . . . . 5115 1 1061 . 1 1 91 91 PRO CB C 13 32.6 0.1 . 1 . . . . . . . . 5115 1 1062 . 1 1 91 91 PRO CG C 13 27.5 0.1 . 1 . . . . . . . . 5115 1 1063 . 1 1 91 91 PRO CD C 13 51.2 0.1 . 1 . . . . . . . . 5115 1 1064 . 1 1 92 92 SER H H 1 10.30 0.01 . 1 . . . . . . . . 5115 1 1065 . 1 1 92 92 SER HA H 1 4.67 0.01 . 1 . . . . . . . . 5115 1 1066 . 1 1 92 92 SER HB2 H 1 3.50 0.01 . 2 . . . . . . . . 5115 1 1067 . 1 1 92 92 SER HB3 H 1 3.72 0.01 . 2 . . . . . . . . 5115 1 1068 . 1 1 92 92 SER C C 13 175.9 0.1 . 1 . . . . . . . . 5115 1 1069 . 1 1 92 92 SER CA C 13 59.4 0.1 . 1 . . . . . . . . 5115 1 1070 . 1 1 92 92 SER CB C 13 61.2 0.1 . 1 . . . . . . . . 5115 1 1071 . 1 1 92 92 SER N N 15 113.6 0.1 . 1 . . . . . . . . 5115 1 1072 . 1 1 93 93 GLY H H 1 9.01 0.01 . 1 . . . . . . . . 5115 1 1073 . 1 1 93 93 GLY HA2 H 1 2.23 0.01 . 2 . . . . . . . . 5115 1 1074 . 1 1 93 93 GLY HA3 H 1 3.87 0.01 . 2 . . . . . . . . 5115 1 1075 . 1 1 93 93 GLY CA C 13 44.6 0.1 . 1 . . . . . . . . 5115 1 1076 . 1 1 93 93 GLY N N 15 110.7 0.1 . 1 . . . . . . . . 5115 1 1077 . 1 1 94 94 PRO HA H 1 3.93 0.01 . 1 . . . . . . . . 5115 1 1078 . 1 1 94 94 PRO HB2 H 1 2.18 0.01 . 2 . . . . . . . . 5115 1 1079 . 1 1 94 94 PRO HB3 H 1 2.27 0.01 . 2 . . . . . . . . 5115 1 1080 . 1 1 94 94 PRO HG2 H 1 1.94 0.01 . 2 . . . . . . . . 5115 1 1081 . 1 1 94 94 PRO HG3 H 1 2.32 0.01 . 2 . . . . . . . . 5115 1 1082 . 1 1 94 94 PRO HD2 H 1 2.93 0.01 . 2 . . . . . . . . 5115 1 1083 . 1 1 94 94 PRO HD3 H 1 3.86 0.01 . 2 . . . . . . . . 5115 1 1084 . 1 1 94 94 PRO C C 13 175.8 0.1 . 1 . . . . . . . . 5115 1 1085 . 1 1 94 94 PRO CA C 13 65.7 0.1 . 1 . . . . . . . . 5115 1 1086 . 1 1 94 94 PRO CB C 13 31.8 0.1 . 1 . . . . . . . . 5115 1 1087 . 1 1 94 94 PRO CG C 13 27.5 0.1 . 1 . . . . . . . . 5115 1 1088 . 1 1 94 94 PRO CD C 13 49.5 0.1 . 1 . . . . . . . . 5115 1 1089 . 1 1 95 95 ALA H H 1 8.01 0.01 . 1 . . . . . . . . 5115 1 1090 . 1 1 95 95 ALA HA H 1 4.33 0.01 . 1 . . . . . . . . 5115 1 1091 . 1 1 95 95 ALA HB1 H 1 1.33 0.01 . 1 . . . . . . . . 5115 1 1092 . 1 1 95 95 ALA HB2 H 1 1.33 0.01 . 1 . . . . . . . . 5115 1 1093 . 1 1 95 95 ALA HB3 H 1 1.33 0.01 . 1 . . . . . . . . 5115 1 1094 . 1 1 95 95 ALA C C 13 177.9 0.1 . 1 . . . . . . . . 5115 1 1095 . 1 1 95 95 ALA CA C 13 54.2 0.1 . 1 . . . . . . . . 5115 1 1096 . 1 1 95 95 ALA CB C 13 19.9 0.1 . 1 . . . . . . . . 5115 1 1097 . 1 1 95 95 ALA N N 15 120.4 0.1 . 1 . . . . . . . . 5115 1 1098 . 1 1 96 96 HIS H H 1 8.28 0.01 . 1 . . . . . . . . 5115 1 1099 . 1 1 96 96 HIS HA H 1 4.28 0.01 . 1 . . . . . . . . 5115 1 1100 . 1 1 96 96 HIS HB2 H 1 2.90 0.01 . 2 . . . . . . . . 5115 1 1101 . 1 1 96 96 HIS HB3 H 1 3.21 0.01 . 2 . . . . . . . . 5115 1 1102 . 1 1 96 96 HIS HD2 H 1 7.17 0.01 . 1 . . . . . . . . 5115 1 1103 . 1 1 96 96 HIS C C 13 173.3 0.1 . 1 . . . . . . . . 5115 1 1104 . 1 1 96 96 HIS CA C 13 57.5 0.1 . 1 . . . . . . . . 5115 1 1105 . 1 1 96 96 HIS CB C 13 31.4 0.1 . 1 . . . . . . . . 5115 1 1106 . 1 1 96 96 HIS CD2 C 13 118.7 0.1 . 1 . . . . . . . . 5115 1 1107 . 1 1 96 96 HIS N N 15 113.1 0.1 . 1 . . . . . . . . 5115 1 1108 . 1 1 97 97 GLY H H 1 6.71 0.01 . 1 . . . . . . . . 5115 1 1109 . 1 1 97 97 GLY HA2 H 1 3.65 0.01 . 2 . . . . . . . . 5115 1 1110 . 1 1 97 97 GLY HA3 H 1 4.10 0.01 . 2 . . . . . . . . 5115 1 1111 . 1 1 97 97 GLY C C 13 172.4 0.1 . 1 . . . . . . . . 5115 1 1112 . 1 1 97 97 GLY CA C 13 46.7 0.01 . 1 . . . . . . . . 5115 1 1113 . 1 1 97 97 GLY N N 15 105.3 0.1 . 1 . . . . . . . . 5115 1 1114 . 1 1 98 98 ALA H H 1 7.66 0.01 . 1 . . . . . . . . 5115 1 1115 . 1 1 98 98 ALA HA H 1 2.50 0.01 . 1 . . . . . . . . 5115 1 1116 . 1 1 98 98 ALA HB1 H 1 0.83 0.01 . 1 . . . . . . . . 5115 1 1117 . 1 1 98 98 ALA HB2 H 1 0.83 0.01 . 1 . . . . . . . . 5115 1 1118 . 1 1 98 98 ALA HB3 H 1 0.83 0.01 . 1 . . . . . . . . 5115 1 1119 . 1 1 98 98 ALA C C 13 177.8 0.1 . 1 . . . . . . . . 5115 1 1120 . 1 1 98 98 ALA CA C 13 56.1 0.1 . 1 . . . . . . . . 5115 1 1121 . 1 1 98 98 ALA CB C 13 18.8 0.1 . 1 . . . . . . . . 5115 1 1122 . 1 1 98 98 ALA N N 15 126.9 0.1 . 1 . . . . . . . . 5115 1 1123 . 1 1 99 99 CYS H H 1 8.21 0.01 . 1 . . . . . . . . 5115 1 1124 . 1 1 99 99 CYS HA H 1 3.72 0.01 . 1 . . . . . . . . 5115 1 1125 . 1 1 99 99 CYS HB2 H 1 3.30 0.01 . 1 . . . . . . . . 5115 1 1126 . 1 1 99 99 CYS HB3 H 1 3.30 0.01 . 1 . . . . . . . . 5115 1 1127 . 1 1 99 99 CYS C C 13 174.5 0.1 . 1 . . . . . . . . 5115 1 1128 . 1 1 99 99 CYS CA C 13 59.4 0.1 . 1 . . . . . . . . 5115 1 1129 . 1 1 99 99 CYS CB C 13 41.6 0.1 . 1 . . . . . . . . 5115 1 1130 . 1 1 99 99 CYS N N 15 113.9 0.1 . 1 . . . . . . . . 5115 1 1131 . 1 1 100 100 LYS H H 1 6.06 0.01 . 1 . . . . . . . . 5115 1 1132 . 1 1 100 100 LYS HA H 1 3.86 0.01 . 1 . . . . . . . . 5115 1 1133 . 1 1 100 100 LYS HB2 H 1 1.08 0.01 . 2 . . . . . . . . 5115 1 1134 . 1 1 100 100 LYS HB3 H 1 1.47 0.01 . 2 . . . . . . . . 5115 1 1135 . 1 1 100 100 LYS C C 13 180.1 0.1 . 1 . . . . . . . . 5115 1 1136 . 1 1 100 100 LYS CA C 13 59.2 0.1 . 1 . . . . . . . . 5115 1 1137 . 1 1 100 100 LYS CB C 13 32.2 0.1 . 1 . . . . . . . . 5115 1 1138 . 1 1 100 100 LYS CG C 13 24.1 0.1 . 1 . . . . . . . . 5115 1 1139 . 1 1 100 100 LYS CD C 13 28.5 0.1 . 1 . . . . . . . . 5115 1 1140 . 1 1 100 100 LYS CE C 13 40.1 0.1 . 1 . . . . . . . . 5115 1 1141 . 1 1 100 100 LYS N N 15 117.6 0.1 . 1 . . . . . . . . 5115 1 1142 . 1 1 101 101 VAL H H 1 7.69 0.01 . 1 . . . . . . . . 5115 1 1143 . 1 1 101 101 VAL HA H 1 3.72 0.01 . 1 . . . . . . . . 5115 1 1144 . 1 1 101 101 VAL HB H 1 1.87 0.01 . 1 . . . . . . . . 5115 1 1145 . 1 1 101 101 VAL HG11 H 1 1.16 0.01 . 1 . . . . . . . . 5115 1 1146 . 1 1 101 101 VAL HG12 H 1 1.16 0.01 . 1 . . . . . . . . 5115 1 1147 . 1 1 101 101 VAL HG13 H 1 1.16 0.01 . 1 . . . . . . . . 5115 1 1148 . 1 1 101 101 VAL HG21 H 1 0.89 0.01 . 1 . . . . . . . . 5115 1 1149 . 1 1 101 101 VAL HG22 H 1 0.89 0.01 . 1 . . . . . . . . 5115 1 1150 . 1 1 101 101 VAL HG23 H 1 0.89 0.01 . 1 . . . . . . . . 5115 1 1151 . 1 1 101 101 VAL C C 13 175.2 0.1 . 1 . . . . . . . . 5115 1 1152 . 1 1 101 101 VAL CA C 13 65.8 0.1 . 1 . . . . . . . . 5115 1 1153 . 1 1 101 101 VAL CB C 13 31.3 0.1 . 1 . . . . . . . . 5115 1 1154 . 1 1 101 101 VAL CG1 C 13 22.6 0.1 . 1 . . . . . . . . 5115 1 1155 . 1 1 101 101 VAL CG2 C 13 23.3 0.1 . 1 . . . . . . . . 5115 1 1156 . 1 1 101 101 VAL N N 15 120.3 0.1 . 1 . . . . . . . . 5115 1 1157 . 1 1 102 102 ALA H H 1 7.47 0.01 . 1 . . . . . . . . 5115 1 1158 . 1 1 102 102 ALA HA H 1 4.03 0.01 . 1 . . . . . . . . 5115 1 1159 . 1 1 102 102 ALA HB1 H 1 1.24 0.01 . 1 . . . . . . . . 5115 1 1160 . 1 1 102 102 ALA HB2 H 1 1.24 0.01 . 1 . . . . . . . . 5115 1 1161 . 1 1 102 102 ALA HB3 H 1 1.24 0.01 . 1 . . . . . . . . 5115 1 1162 . 1 1 102 102 ALA C C 13 173.5 0.1 . 1 . . . . . . . . 5115 1 1163 . 1 1 102 102 ALA CA C 13 52.2 0.1 . 1 . . . . . . . . 5115 1 1164 . 1 1 102 102 ALA CB C 13 19.0 0.1 . 1 . . . . . . . . 5115 1 1165 . 1 1 102 102 ALA N N 15 119.8 0.1 . 1 . . . . . . . . 5115 1 1166 . 1 1 103 103 GLY H H 1 7.49 0.01 . 1 . . . . . . . . 5115 1 1167 . 1 1 103 103 GLY HA2 H 1 3.10 0.01 . 2 . . . . . . . . 5115 1 1168 . 1 1 103 103 GLY HA3 H 1 3.43 0.01 . 2 . . . . . . . . 5115 1 1169 . 1 1 103 103 GLY C C 13 182.4 0.1 . 1 . . . . . . . . 5115 1 1170 . 1 1 103 103 GLY CA C 13 46.7 0.1 . 1 . . . . . . . . 5115 1 1171 . 1 1 103 103 GLY N N 15 103.5 0.1 . 1 . . . . . . . . 5115 1 1172 . 1 1 104 104 ALA H H 1 6.99 0.01 . 1 . . . . . . . . 5115 1 1173 . 1 1 104 104 ALA HA H 1 3.40 0.01 . 1 . . . . . . . . 5115 1 1174 . 1 1 104 104 ALA HB1 H 1 0.94 0.01 . 1 . . . . . . . . 5115 1 1175 . 1 1 104 104 ALA HB2 H 1 0.94 0.01 . 1 . . . . . . . . 5115 1 1176 . 1 1 104 104 ALA HB3 H 1 0.94 0.01 . 1 . . . . . . . . 5115 1 1177 . 1 1 104 104 ALA C C 13 175.0 0.1 . 1 . . . . . . . . 5115 1 1178 . 1 1 104 104 ALA CA C 13 48.9 0.1 . 1 . . . . . . . . 5115 1 1179 . 1 1 104 104 ALA CB C 13 17.9 0.1 . 1 . . . . . . . . 5115 1 1180 . 1 1 104 104 ALA N N 15 117.8 0.1 . 1 . . . . . . . . 5115 1 stop_ save_