data_5827 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5827 _Entry.Title ; Backbone and sidechain heteronuclear resonance assignments and hyperfine nuclear magnetic resonance shifts in horse cytochrome c ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-06-10 _Entry.Accession_date 2003-06-11 _Entry.Last_release_date 2003-09-28 _Entry.Original_release_date 2003-09-28 _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 Weixia Liu . . . 5827 2 Jon Rumbley . . . 5827 3 S. Englander . Walter . 5827 4 A. Wand . Joshua . 5827 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5827 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 559 5827 '13C chemical shifts' 421 5827 '15N chemical shifts' 98 5827 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 . . 2003-09-28 2003-06-10 original author . 5827 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5828 'cytochrome c oxidized state of H26N, H33N mutant' 5827 BMRB 5829 'cytochrome c reduced state of wild type' 5827 BMRB 5830 'cytochrome c oxidized state of wild type' 5827 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5827 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22812282 _Citation.DOI . _Citation.PubMed_ID 12931009 _Citation.Full_citation . _Citation.Title ; Backbone and Side-chain Heteronuclear Resonance Assignments and Hyperfine NMR Shifts in Horse Cytochrome c ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 9 _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 2104 _Citation.Page_last 2108 _Citation.Year 2003 _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 Weixia Liu . . . 5827 1 2 Jon Rumbley . . . 5827 1 3 S. Englander . Walter . 5827 1 4 A. Wand . Joshua . 5827 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cyt_c _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cyt_c _Assembly.Entry_ID 5827 _Assembly.ID 1 _Assembly.Name 'Horse cytochrome c' _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 'all other bound' _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 5827 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 'cytochrome c' 1 $cyt_c . . . reduced . . . . . 5827 1 2 heme 2 $HEM . . . reduced . . . . . 5827 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 covalent single . 1 . 1 CYS 14 14 SG . 2 . 2 HEM 1 1 CAB . . . . . . . . . . 5827 1 2 covalent single . 1 . 1 CYS 17 17 SG . 2 . 2 HEM 1 1 CAC . . . . . . . . . . 5827 1 3 coordinate single . 1 . 1 HIS 18 18 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 5827 1 4 coordinate single . 1 . 1 MET 80 80 SD . 2 . 2 HEM 1 1 FE . . . . . . . . . . 5827 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Horse cytochrome c' system 5827 1 'cyt c' abbreviation 5827 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyt_c _Entity.Sf_category entity _Entity.Sf_framecode cyt_c _Entity.Entry_ID 5827 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Horse cytochrome c' _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 ; GDVEKGKKIFVQKCAQCHTV EKGGKNKTGPNLNGLFGRKT GQAPGFTYTDANKNKGITWK EETLMEYLENPKKYIPGTKM IFAGIKKKTEREDLIAYLKK ATNE ; _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 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Horse cytochrome c' common 5827 1 'H26N, H33N' variant 5827 1 'cyt c' abbreviation 5827 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 . GLY . 5827 1 2 . ASP . 5827 1 3 . VAL . 5827 1 4 . GLU . 5827 1 5 . LYS . 5827 1 6 . GLY . 5827 1 7 . LYS . 5827 1 8 . LYS . 5827 1 9 . ILE . 5827 1 10 . PHE . 5827 1 11 . VAL . 5827 1 12 . GLN . 5827 1 13 . LYS . 5827 1 14 . CYS . 5827 1 15 . ALA . 5827 1 16 . GLN . 5827 1 17 . CYS . 5827 1 18 . HIS . 5827 1 19 . THR . 5827 1 20 . VAL . 5827 1 21 . GLU . 5827 1 22 . LYS . 5827 1 23 . GLY . 5827 1 24 . GLY . 5827 1 25 . LYS . 5827 1 26 . ASN . 5827 1 27 . LYS . 5827 1 28 . THR . 5827 1 29 . GLY . 5827 1 30 . PRO . 5827 1 31 . ASN . 5827 1 32 . LEU . 5827 1 33 . ASN . 5827 1 34 . GLY . 5827 1 35 . LEU . 5827 1 36 . PHE . 5827 1 37 . GLY . 5827 1 38 . ARG . 5827 1 39 . LYS . 5827 1 40 . THR . 5827 1 41 . GLY . 5827 1 42 . GLN . 5827 1 43 . ALA . 5827 1 44 . PRO . 5827 1 45 . GLY . 5827 1 46 . PHE . 5827 1 47 . THR . 5827 1 48 . TYR . 5827 1 49 . THR . 5827 1 50 . ASP . 5827 1 51 . ALA . 5827 1 52 . ASN . 5827 1 53 . LYS . 5827 1 54 . ASN . 5827 1 55 . LYS . 5827 1 56 . GLY . 5827 1 57 . ILE . 5827 1 58 . THR . 5827 1 59 . TRP . 5827 1 60 . LYS . 5827 1 61 . GLU . 5827 1 62 . GLU . 5827 1 63 . THR . 5827 1 64 . LEU . 5827 1 65 . MET . 5827 1 66 . GLU . 5827 1 67 . TYR . 5827 1 68 . LEU . 5827 1 69 . GLU . 5827 1 70 . ASN . 5827 1 71 . PRO . 5827 1 72 . LYS . 5827 1 73 . LYS . 5827 1 74 . TYR . 5827 1 75 . ILE . 5827 1 76 . PRO . 5827 1 77 . GLY . 5827 1 78 . THR . 5827 1 79 . LYS . 5827 1 80 . MET . 5827 1 81 . ILE . 5827 1 82 . PHE . 5827 1 83 . ALA . 5827 1 84 . GLY . 5827 1 85 . ILE . 5827 1 86 . LYS . 5827 1 87 . LYS . 5827 1 88 . LYS . 5827 1 89 . THR . 5827 1 90 . GLU . 5827 1 91 . ARG . 5827 1 92 . GLU . 5827 1 93 . ASP . 5827 1 94 . LEU . 5827 1 95 . ILE . 5827 1 96 . ALA . 5827 1 97 . TYR . 5827 1 98 . LEU . 5827 1 99 . LYS . 5827 1 100 . LYS . 5827 1 101 . ALA . 5827 1 102 . THR . 5827 1 103 . ASN . 5827 1 104 . GLU . 5827 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5827 1 . ASP 2 2 5827 1 . VAL 3 3 5827 1 . GLU 4 4 5827 1 . LYS 5 5 5827 1 . GLY 6 6 5827 1 . LYS 7 7 5827 1 . LYS 8 8 5827 1 . ILE 9 9 5827 1 . PHE 10 10 5827 1 . VAL 11 11 5827 1 . GLN 12 12 5827 1 . LYS 13 13 5827 1 . CYS 14 14 5827 1 . ALA 15 15 5827 1 . GLN 16 16 5827 1 . CYS 17 17 5827 1 . HIS 18 18 5827 1 . THR 19 19 5827 1 . VAL 20 20 5827 1 . GLU 21 21 5827 1 . LYS 22 22 5827 1 . GLY 23 23 5827 1 . GLY 24 24 5827 1 . LYS 25 25 5827 1 . ASN 26 26 5827 1 . LYS 27 27 5827 1 . THR 28 28 5827 1 . GLY 29 29 5827 1 . PRO 30 30 5827 1 . ASN 31 31 5827 1 . LEU 32 32 5827 1 . ASN 33 33 5827 1 . GLY 34 34 5827 1 . LEU 35 35 5827 1 . PHE 36 36 5827 1 . GLY 37 37 5827 1 . ARG 38 38 5827 1 . LYS 39 39 5827 1 . THR 40 40 5827 1 . GLY 41 41 5827 1 . GLN 42 42 5827 1 . ALA 43 43 5827 1 . PRO 44 44 5827 1 . GLY 45 45 5827 1 . PHE 46 46 5827 1 . THR 47 47 5827 1 . TYR 48 48 5827 1 . THR 49 49 5827 1 . ASP 50 50 5827 1 . ALA 51 51 5827 1 . ASN 52 52 5827 1 . LYS 53 53 5827 1 . ASN 54 54 5827 1 . LYS 55 55 5827 1 . GLY 56 56 5827 1 . ILE 57 57 5827 1 . THR 58 58 5827 1 . TRP 59 59 5827 1 . LYS 60 60 5827 1 . GLU 61 61 5827 1 . GLU 62 62 5827 1 . THR 63 63 5827 1 . LEU 64 64 5827 1 . MET 65 65 5827 1 . GLU 66 66 5827 1 . TYR 67 67 5827 1 . LEU 68 68 5827 1 . GLU 69 69 5827 1 . ASN 70 70 5827 1 . PRO 71 71 5827 1 . LYS 72 72 5827 1 . LYS 73 73 5827 1 . TYR 74 74 5827 1 . ILE 75 75 5827 1 . PRO 76 76 5827 1 . GLY 77 77 5827 1 . THR 78 78 5827 1 . LYS 79 79 5827 1 . MET 80 80 5827 1 . ILE 81 81 5827 1 . PHE 82 82 5827 1 . ALA 83 83 5827 1 . GLY 84 84 5827 1 . ILE 85 85 5827 1 . LYS 86 86 5827 1 . LYS 87 87 5827 1 . LYS 88 88 5827 1 . THR 89 89 5827 1 . GLU 90 90 5827 1 . ARG 91 91 5827 1 . GLU 92 92 5827 1 . ASP 93 93 5827 1 . LEU 94 94 5827 1 . ILE 95 95 5827 1 . ALA 96 96 5827 1 . TYR 97 97 5827 1 . LEU 98 98 5827 1 . LYS 99 99 5827 1 . LYS 100 100 5827 1 . ALA 101 101 5827 1 . THR 102 102 5827 1 . ASN 103 103 5827 1 . GLU 104 104 5827 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 5827 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM . 5827 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5827 _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 $cyt_c . Horse organism . 'Equus caballus' 9796 . . Eukaryota Metazoa Equus caballus . . . . . . . . . . . . . . . . . . . . . 5827 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 5827 _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 $cyt_c . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5827 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 5827 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:10:54 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 5827 HEM InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 5827 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 5827 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 5827 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 5827 HEM Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 5827 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 5827 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 5827 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 5827 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 5827 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 5827 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 5827 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 5827 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 5827 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 5827 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 5827 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 5827 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 5827 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 5827 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 5827 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 5827 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 5827 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 5827 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 5827 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 5827 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 5827 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 5827 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 5827 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 5827 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 5827 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 5827 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 5827 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 5827 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 5827 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 5827 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 5827 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 5827 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 5827 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 5827 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 5827 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 5827 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 5827 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 5827 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 5827 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 5827 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 5827 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 5827 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 5827 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 5827 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 5827 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 5827 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 5827 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 5827 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 5827 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 5827 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 5827 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 5827 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 5827 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 5827 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 5827 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 5827 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 5827 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 5827 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 5827 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 5827 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 5827 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 5827 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 5827 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 5827 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 5827 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 5827 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 5827 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 5827 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 5827 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 5827 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 5827 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 5827 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 5827 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 5827 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 5827 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 5827 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 5827 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 5827 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 5827 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A yes N 1 . 5827 HEM 2 . DOUB CHA C4D yes N 2 . 5827 HEM 3 . SING CHA HHA no N 3 . 5827 HEM 4 . SING CHB C4A yes N 4 . 5827 HEM 5 . DOUB CHB C1B yes N 5 . 5827 HEM 6 . SING CHB HHB no N 6 . 5827 HEM 7 . SING CHC C4B yes N 7 . 5827 HEM 8 . DOUB CHC C1C yes N 8 . 5827 HEM 9 . SING CHC HHC no N 9 . 5827 HEM 10 . DOUB CHD C4C yes N 10 . 5827 HEM 11 . SING CHD C1D yes N 11 . 5827 HEM 12 . SING CHD HHD no N 12 . 5827 HEM 13 . DOUB C1A C2A yes N 13 . 5827 HEM 14 . SING C1A NA yes N 14 . 5827 HEM 15 . SING C2A C3A yes N 15 . 5827 HEM 16 . SING C2A CAA no N 16 . 5827 HEM 17 . DOUB C3A C4A yes N 17 . 5827 HEM 18 . SING C3A CMA no N 18 . 5827 HEM 19 . SING C4A NA yes N 19 . 5827 HEM 20 . SING CMA HMA no N 20 . 5827 HEM 21 . SING CMA HMAA no N 21 . 5827 HEM 22 . SING CMA HMAB no N 22 . 5827 HEM 23 . SING CAA CBA no N 23 . 5827 HEM 24 . SING CAA HAA no N 24 . 5827 HEM 25 . SING CAA HAAA no N 25 . 5827 HEM 26 . SING CBA CGA no N 26 . 5827 HEM 27 . SING CBA HBA no N 27 . 5827 HEM 28 . SING CBA HBAA no N 28 . 5827 HEM 29 . DOUB CGA O1A no N 29 . 5827 HEM 30 . SING CGA O2A no N 30 . 5827 HEM 31 . SING C1B C2B no N 31 . 5827 HEM 32 . SING C1B NB yes N 32 . 5827 HEM 33 . DOUB C2B C3B yes N 33 . 5827 HEM 34 . SING C2B CMB yes N 34 . 5827 HEM 35 . SING C3B C4B no N 35 . 5827 HEM 36 . SING C3B CAB yes N 36 . 5827 HEM 37 . DOUB C4B NB no N 37 . 5827 HEM 38 . SING CMB HMB yes N 38 . 5827 HEM 39 . SING CMB HMBA no N 39 . 5827 HEM 40 . SING CMB HMBB no N 40 . 5827 HEM 41 . DOUB CAB CBB no N 41 . 5827 HEM 42 . SING CAB HAB no N 42 . 5827 HEM 43 . SING CBB HBB no N 43 . 5827 HEM 44 . SING CBB HBBA no N 44 . 5827 HEM 45 . SING C1C C2C no N 45 . 5827 HEM 46 . SING C1C NC yes N 46 . 5827 HEM 47 . DOUB C2C C3C yes N 47 . 5827 HEM 48 . SING C2C CMC yes N 48 . 5827 HEM 49 . SING C3C C4C no N 49 . 5827 HEM 50 . SING C3C CAC yes N 50 . 5827 HEM 51 . SING C4C NC no N 51 . 5827 HEM 52 . SING CMC HMC yes N 52 . 5827 HEM 53 . SING CMC HMCA no N 53 . 5827 HEM 54 . SING CMC HMCB no N 54 . 5827 HEM 55 . DOUB CAC CBC no N 55 . 5827 HEM 56 . SING CAC HAC no N 56 . 5827 HEM 57 . SING CBC HBC no N 57 . 5827 HEM 58 . SING CBC HBCA no N 58 . 5827 HEM 59 . SING C1D C2D no N 59 . 5827 HEM 60 . DOUB C1D ND yes N 60 . 5827 HEM 61 . DOUB C2D C3D yes N 61 . 5827 HEM 62 . SING C2D CMD yes N 62 . 5827 HEM 63 . SING C3D C4D no N 63 . 5827 HEM 64 . SING C3D CAD yes N 64 . 5827 HEM 65 . SING C4D ND no N 65 . 5827 HEM 66 . SING CMD HMD yes N 66 . 5827 HEM 67 . SING CMD HMDA no N 67 . 5827 HEM 68 . SING CMD HMDB no N 68 . 5827 HEM 69 . SING CAD CBD no N 69 . 5827 HEM 70 . SING CAD HAD no N 70 . 5827 HEM 71 . SING CAD HADA no N 71 . 5827 HEM 72 . SING CBD CGD no N 72 . 5827 HEM 73 . SING CBD HBD no N 73 . 5827 HEM 74 . SING CBD HBDA no N 74 . 5827 HEM 75 . DOUB CGD O1D no N 75 . 5827 HEM 76 . SING CGD O2D no N 76 . 5827 HEM 77 . SING O2A H2A no N 77 . 5827 HEM 78 . SING O2D H2D no N 78 . 5827 HEM 79 . SING FE NA no N 79 . 5827 HEM 80 . SING FE NB no N 80 . 5827 HEM 81 . SING FE NC no N 81 . 5827 HEM 82 . SING FE ND no N 82 . 5827 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5827 _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 'Horse cytochrome c' . . . 1 $cyt_c . . 1.0 . . mM . . . . 5827 1 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 5827 _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 5.8 0.05 n/a 5827 1 temperature 293 0.2 K 5827 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5827 _Software.ID 1 _Software.Name FELIX _Software.Version 98 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5827 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5827 _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 Varian INOVA . 750 . . . 5827 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 5827 _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 '3D CBCA(CO)NH' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5827 1 2 '3D HNCACB' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5827 1 3 '3D HNCO' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5827 1 4 '3D (H)CC(CO)NH_TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5827 1 5 '3D H(CC)(CO)NH_TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5827 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 5827 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D CBCA(CO)NH' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $FELIX _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 5827 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $FELIX _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 5827 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HNCO' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $FELIX _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 5827 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D (H)CC(CO)NH_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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $FELIX _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 5827 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D H(CC)(CO)NH_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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $FELIX _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 5827 _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 . . . 1 $entry_citation . . 1 $entry_citation 5827 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5827 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5827 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5827 _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 $sample_1 . 5827 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.39 0.13 . 2 . . . . . . . . 5827 1 2 . 1 1 1 1 GLY HA3 H 1 3.88 0.13 . 2 . . . . . . . . 5827 1 3 . 1 1 1 1 GLY C C 13 168.15 0.25 . 1 . . . . . . . . 5827 1 4 . 1 1 1 1 GLY CA C 13 44.05 0.42 . 1 . . . . . . . . 5827 1 5 . 1 1 2 2 ASP H H 1 9.62 0.04 . 1 . . . . . . . . 5827 1 6 . 1 1 2 2 ASP HA H 1 4.29 0.13 . 1 . . . . . . . . 5827 1 7 . 1 1 2 2 ASP HB2 H 1 2.78 0.13 . 2 . . . . . . . . 5827 1 8 . 1 1 2 2 ASP HB3 H 1 2.43 0.13 . 2 . . . . . . . . 5827 1 9 . 1 1 2 2 ASP C C 13 175.83 0.25 . 1 . . . . . . . . 5827 1 10 . 1 1 2 2 ASP CA C 13 53.07 0.42 . 1 . . . . . . . . 5827 1 11 . 1 1 2 2 ASP CB C 13 43.01 0.42 . 1 . . . . . . . . 5827 1 12 . 1 1 2 2 ASP N N 15 125.16 0.19 . 1 . . . . . . . . 5827 1 13 . 1 1 3 3 VAL H H 1 8.65 0.04 . 1 . . . . . . . . 5827 1 14 . 1 1 3 3 VAL HA H 1 3.57 0.13 . 1 . . . . . . . . 5827 1 15 . 1 1 3 3 VAL HB H 1 2.12 0.13 . 1 . . . . . . . . 5827 1 16 . 1 1 3 3 VAL HG11 H 1 1.03 0.04 . 1 . . . . . . . . 5827 1 17 . 1 1 3 3 VAL HG12 H 1 1.03 0.04 . 1 . . . . . . . . 5827 1 18 . 1 1 3 3 VAL HG13 H 1 1.03 0.04 . 1 . . . . . . . . 5827 1 19 . 1 1 3 3 VAL HG21 H 1 1.01 0.04 . 1 . . . . . . . . 5827 1 20 . 1 1 3 3 VAL HG22 H 1 1.01 0.04 . 1 . . . . . . . . 5827 1 21 . 1 1 3 3 VAL HG23 H 1 1.01 0.04 . 1 . . . . . . . . 5827 1 22 . 1 1 3 3 VAL C C 13 177.50 0.25 . 1 . . . . . . . . 5827 1 23 . 1 1 3 3 VAL CA C 13 66.32 0.42 . 1 . . . . . . . . 5827 1 24 . 1 1 3 3 VAL CB C 13 32.38 0.42 . 1 . . . . . . . . 5827 1 25 . 1 1 3 3 VAL CG1 C 13 22.06 0.16 . 1 . . . . . . . . 5827 1 26 . 1 1 3 3 VAL N N 15 124.23 0.19 . 1 . . . . . . . . 5827 1 27 . 1 1 4 4 GLU H H 1 8.14 0.04 . 1 . . . . . . . . 5827 1 28 . 1 1 4 4 GLU HA H 1 4.07 0.13 . 1 . . . . . . . . 5827 1 29 . 1 1 4 4 GLU HB2 H 1 2.05 0.13 . 2 . . . . . . . . 5827 1 30 . 1 1 4 4 GLU HG2 H 1 2.33 0.13 . 2 . . . . . . . . 5827 1 31 . 1 1 4 4 GLU C C 13 180.30 0.25 . 1 . . . . . . . . 5827 1 32 . 1 1 4 4 GLU CA C 13 59.30 0.42 . 1 . . . . . . . . 5827 1 33 . 1 1 4 4 GLU CB C 13 28.80 0.42 . 1 . . . . . . . . 5827 1 34 . 1 1 4 4 GLU CG C 13 36.27 0.42 . 1 . . . . . . . . 5827 1 35 . 1 1 4 4 GLU N N 15 120.25 0.19 . 1 . . . . . . . . 5827 1 36 . 1 1 5 5 LYS H H 1 8.12 0.04 . 1 . . . . . . . . 5827 1 37 . 1 1 5 5 LYS HA H 1 3.95 0.13 . 1 . . . . . . . . 5827 1 38 . 1 1 5 5 LYS HB2 H 1 1.73 0.13 . 4 . . . . . . . . 5827 1 39 . 1 1 5 5 LYS HG2 H 1 1.34 0.13 . 4 . . . . . . . . 5827 1 40 . 1 1 5 5 LYS HD2 H 1 1.63 0.13 . 4 . . . . . . . . 5827 1 41 . 1 1 5 5 LYS HE2 H 1 3.01 0.13 . 4 . . . . . . . . 5827 1 42 . 1 1 5 5 LYS C C 13 180.63 0.25 . 1 . . . . . . . . 5827 1 43 . 1 1 5 5 LYS CA C 13 59.60 0.42 . 1 . . . . . . . . 5827 1 44 . 1 1 5 5 LYS CB C 13 32.87 0.42 . 1 . . . . . . . . 5827 1 45 . 1 1 5 5 LYS CG C 13 26.42 0.42 . 1 . . . . . . . . 5827 1 46 . 1 1 5 5 LYS CD C 13 29.39 0.42 . 1 . . . . . . . . 5827 1 47 . 1 1 5 5 LYS CE C 13 42.07 0.42 . 1 . . . . . . . . 5827 1 48 . 1 1 5 5 LYS N N 15 121.04 0.19 . 1 . . . . . . . . 5827 1 49 . 1 1 6 6 GLY H H 1 8.78 0.04 . 1 . . . . . . . . 5827 1 50 . 1 1 6 6 GLY HA2 H 1 3.53 0.13 . 2 . . . . . . . . 5827 1 51 . 1 1 6 6 GLY HA3 H 1 4.15 0.13 . 2 . . . . . . . . 5827 1 52 . 1 1 6 6 GLY C C 13 174.33 0.25 . 1 . . . . . . . . 5827 1 53 . 1 1 6 6 GLY CA C 13 46.90 0.42 . 1 . . . . . . . . 5827 1 54 . 1 1 6 6 GLY N N 15 107.45 0.19 . 1 . . . . . . . . 5827 1 55 . 1 1 7 7 LYS H H 1 8.10 0.04 . 1 . . . . . . . . 5827 1 56 . 1 1 7 7 LYS HA H 1 2.25 0.13 . 4 . . . . . . . . 5827 1 57 . 1 1 7 7 LYS HB2 H 1 1.70 0.13 . 4 . . . . . . . . 5827 1 58 . 1 1 7 7 LYS HG2 H 1 1.54 0.13 . 4 . . . . . . . . 5827 1 59 . 1 1 7 7 LYS HG3 H 1 1.37 0.13 . 4 . . . . . . . . 5827 1 60 . 1 1 7 7 LYS HD2 H 1 1.05 0.13 . 4 . . . . . . . . 5827 1 61 . 1 1 7 7 LYS HE2 H 1 2.85 0.13 . 4 . . . . . . . . 5827 1 62 . 1 1 7 7 LYS HZ1 H 1 6.32 0.13 . 4 . . . . . . . . 5827 1 63 . 1 1 7 7 LYS HZ2 H 1 6.32 0.13 . 4 . . . . . . . . 5827 1 64 . 1 1 7 7 LYS HZ3 H 1 6.32 0.13 . 4 . . . . . . . . 5827 1 65 . 1 1 7 7 LYS C C 13 177.59 0.25 . 1 . . . . . . . . 5827 1 66 . 1 1 7 7 LYS CA C 13 59.33 0.42 . 1 . . . . . . . . 5827 1 67 . 1 1 7 7 LYS CB C 13 32.16 0.42 . 1 . . . . . . . . 5827 1 68 . 1 1 7 7 LYS CG C 13 24.40 0.42 . 1 . . . . . . . . 5827 1 69 . 1 1 7 7 LYS CD C 13 29.55 0.42 . 1 . . . . . . . . 5827 1 70 . 1 1 7 7 LYS CE C 13 42.06 0.42 . 1 . . . . . . . . 5827 1 71 . 1 1 7 7 LYS N N 15 124.22 0.19 . 1 . . . . . . . . 5827 1 72 . 1 1 8 8 LYS H H 1 6.99 0.04 . 1 . . . . . . . . 5827 1 73 . 1 1 8 8 LYS HA H 1 3.88 0.13 . 1 . . . . . . . . 5827 1 74 . 1 1 8 8 LYS HB2 H 1 1.88 0.13 . 4 . . . . . . . . 5827 1 75 . 1 1 8 8 LYS HG2 H 1 1.35 0.13 . 4 . . . . . . . . 5827 1 76 . 1 1 8 8 LYS HD2 H 1 1.61 0.13 . 4 . . . . . . . . 5827 1 77 . 1 1 8 8 LYS HE2 H 1 2.90 0.13 . 4 . . . . . . . . 5827 1 78 . 1 1 8 8 LYS C C 13 179.52 0.25 . 1 . . . . . . . . 5827 1 79 . 1 1 8 8 LYS CA C 13 59.59 0.42 . 1 . . . . . . . . 5827 1 80 . 1 1 8 8 LYS CB C 13 32.14 0.42 . 1 . . . . . . . . 5827 1 81 . 1 1 8 8 LYS CG C 13 25.49 0.42 . 1 . . . . . . . . 5827 1 82 . 1 1 8 8 LYS CD C 13 29.40 0.42 . 1 . . . . . . . . 5827 1 83 . 1 1 8 8 LYS CE C 13 42.07 0.42 . 1 . . . . . . . . 5827 1 84 . 1 1 8 8 LYS N N 15 116.85 0.19 . 1 . . . . . . . . 5827 1 85 . 1 1 9 9 ILE H H 1 7.71 0.04 . 1 . . . . . . . . 5827 1 86 . 1 1 9 9 ILE HA H 1 3.84 0.13 . 1 . . . . . . . . 5827 1 87 . 1 1 9 9 ILE HB H 1 2.06 0.13 . 1 . . . . . . . . 5827 1 88 . 1 1 9 9 ILE HG12 H 1 2.96 0.13 . 1 . . . . . . . . 5827 1 89 . 1 1 9 9 ILE HG21 H 1 1.14 0.04 . 1 . . . . . . . . 5827 1 90 . 1 1 9 9 ILE HG22 H 1 1.14 0.04 . 1 . . . . . . . . 5827 1 91 . 1 1 9 9 ILE HG23 H 1 1.14 0.04 . 1 . . . . . . . . 5827 1 92 . 1 1 9 9 ILE HD11 H 1 1.08 0.04 . 1 . . . . . . . . 5827 1 93 . 1 1 9 9 ILE HD12 H 1 1.08 0.04 . 1 . . . . . . . . 5827 1 94 . 1 1 9 9 ILE HD13 H 1 1.08 0.04 . 1 . . . . . . . . 5827 1 95 . 1 1 9 9 ILE C C 13 177.30 0.25 . 1 . . . . . . . . 5827 1 96 . 1 1 9 9 ILE CA C 13 65.06 0.42 . 1 . . . . . . . . 5827 1 97 . 1 1 9 9 ILE CB C 13 38.05 0.42 . 1 . . . . . . . . 5827 1 98 . 1 1 9 9 ILE CG1 C 13 28.49 0.42 . 1 . . . . . . . . 5827 1 99 . 1 1 9 9 ILE CG2 C 13 18.69 0.16 . 1 . . . . . . . . 5827 1 100 . 1 1 9 9 ILE CD1 C 13 14.52 0.16 . 1 . . . . . . . . 5827 1 101 . 1 1 9 9 ILE N N 15 119.21 0.19 . 1 . . . . . . . . 5827 1 102 . 1 1 10 10 PHE H H 1 8.67 0.04 . 1 . . . . . . . . 5827 1 103 . 1 1 10 10 PHE HA H 1 3.98 0.13 . 1 . . . . . . . . 5827 1 104 . 1 1 10 10 PHE HB2 H 1 2.97 0.13 . 2 . . . . . . . . 5827 1 105 . 1 1 10 10 PHE HB3 H 1 2.91 0.13 . 2 . . . . . . . . 5827 1 106 . 1 1 10 10 PHE C C 13 178.79 0.25 . 1 . . . . . . . . 5827 1 107 . 1 1 10 10 PHE CA C 13 62.69 0.42 . 1 . . . . . . . . 5827 1 108 . 1 1 10 10 PHE CB C 13 39.90 0.42 . 1 . . . . . . . . 5827 1 109 . 1 1 10 10 PHE N N 15 121.43 0.19 . 1 . . . . . . . . 5827 1 110 . 1 1 11 11 VAL H H 1 8.80 0.04 . 1 . . . . . . . . 5827 1 111 . 1 1 11 11 VAL HA H 1 3.49 0.13 . 1 . . . . . . . . 5827 1 112 . 1 1 11 11 VAL HB H 1 2.10 0.13 . 1 . . . . . . . . 5827 1 113 . 1 1 11 11 VAL HG11 H 1 0.88 0.04 . 1 . . . . . . . . 5827 1 114 . 1 1 11 11 VAL HG12 H 1 0.88 0.04 . 1 . . . . . . . . 5827 1 115 . 1 1 11 11 VAL HG13 H 1 0.88 0.04 . 1 . . . . . . . . 5827 1 116 . 1 1 11 11 VAL HG21 H 1 1.08 0.04 . 1 . . . . . . . . 5827 1 117 . 1 1 11 11 VAL HG22 H 1 1.08 0.04 . 1 . . . . . . . . 5827 1 118 . 1 1 11 11 VAL HG23 H 1 1.08 0.04 . 1 . . . . . . . . 5827 1 119 . 1 1 11 11 VAL C C 13 177.73 0.25 . 1 . . . . . . . . 5827 1 120 . 1 1 11 11 VAL CA C 13 66.55 0.42 . 1 . . . . . . . . 5827 1 121 . 1 1 11 11 VAL CB C 13 31.88 0.42 . 1 . . . . . . . . 5827 1 122 . 1 1 11 11 VAL CG1 C 13 21.17 0.16 . 1 . . . . . . . . 5827 1 123 . 1 1 11 11 VAL CG2 C 13 22.76 0.16 . 1 . . . . . . . . 5827 1 124 . 1 1 11 11 VAL N N 15 120.72 0.19 . 1 . . . . . . . . 5827 1 125 . 1 1 12 12 GLN H H 1 7.95 0.04 . 1 . . . . . . . . 5827 1 126 . 1 1 12 12 GLN HA H 1 4.17 0.13 . 1 . . . . . . . . 5827 1 127 . 1 1 12 12 GLN HB2 H 1 2.63 0.13 . 4 . . . . . . . . 5827 1 128 . 1 1 12 12 GLN HB3 H 1 2.38 0.13 . 4 . . . . . . . . 5827 1 129 . 1 1 12 12 GLN HG2 H 1 2.44 0.13 . 4 . . . . . . . . 5827 1 130 . 1 1 12 12 GLN HG3 H 1 2.21 0.13 . 4 . . . . . . . . 5827 1 131 . 1 1 12 12 GLN C C 13 178.44 0.25 . 1 . . . . . . . . 5827 1 132 . 1 1 12 12 GLN CA C 13 58.80 0.42 . 1 . . . . . . . . 5827 1 133 . 1 1 12 12 GLN CB C 13 30.03 0.42 . 1 . . . . . . . . 5827 1 134 . 1 1 12 12 GLN CG C 13 34.25 0.42 . 1 . . . . . . . . 5827 1 135 . 1 1 12 12 GLN N N 15 117.55 0.19 . 1 . . . . . . . . 5827 1 136 . 1 1 13 13 LYS H H 1 8.96 0.04 . 1 . . . . . . . . 5827 1 137 . 1 1 13 13 LYS HA H 1 4.99 0.13 . 1 . . . . . . . . 5827 1 138 . 1 1 13 13 LYS HB2 H 1 2.45 0.13 . 4 . . . . . . . . 5827 1 139 . 1 1 13 13 LYS HG2 H 1 1.77 0.13 . 4 . . . . . . . . 5827 1 140 . 1 1 13 13 LYS HD2 H 1 2.29 0.13 . 4 . . . . . . . . 5827 1 141 . 1 1 13 13 LYS HE2 H 1 3.11 0.13 . 4 . . . . . . . . 5827 1 142 . 1 1 13 13 LYS C C 13 177.42 0.25 . 1 . . . . . . . . 5827 1 143 . 1 1 13 13 LYS CA C 13 57.72 0.42 . 1 . . . . . . . . 5827 1 144 . 1 1 13 13 LYS CB C 13 35.99 0.42 . 1 . . . . . . . . 5827 1 145 . 1 1 13 13 LYS CG C 13 26.59 0.42 . 1 . . . . . . . . 5827 1 146 . 1 1 13 13 LYS CD C 13 29.87 0.5 . 1 . . . . . . . . 5827 1 147 . 1 1 13 13 LYS CE C 13 42.53 0.56 . 1 . . . . . . . . 5827 1 148 . 1 1 13 13 LYS N N 15 113.57 0.19 . 1 . . . . . . . . 5827 1 149 . 1 1 14 14 CYS H H 1 8.34 0.04 . 1 . . . . . . . . 5827 1 150 . 1 1 14 14 CYS HA H 1 5.27 0.13 . 1 . . . . . . . . 5827 1 151 . 1 1 14 14 CYS HB2 H 1 1.03 0.13 . 2 . . . . . . . . 5827 1 152 . 1 1 14 14 CYS HB3 H 1 1.78 0.13 . 2 . . . . . . . . 5827 1 153 . 1 1 14 14 CYS C C 13 177.14 0.25 . 1 . . . . . . . . 5827 1 154 . 1 1 14 14 CYS CA C 13 54.65 0.42 . 1 . . . . . . . . 5827 1 155 . 1 1 14 14 CYS CB C 13 37.28 0.42 . 1 . . . . . . . . 5827 1 156 . 1 1 14 14 CYS N N 15 115.93 0.19 . 1 . . . . . . . . 5827 1 157 . 1 1 15 15 ALA H H 1 7.38 0.04 . 1 . . . . . . . . 5827 1 158 . 1 1 15 15 ALA HA H 1 3.86 0.13 . 1 . . . . . . . . 5827 1 159 . 1 1 15 15 ALA HB1 H 1 1.33 0.04 . 1 . . . . . . . . 5827 1 160 . 1 1 15 15 ALA HB2 H 1 1.33 0.04 . 1 . . . . . . . . 5827 1 161 . 1 1 15 15 ALA HB3 H 1 1.33 0.04 . 1 . . . . . . . . 5827 1 162 . 1 1 15 15 ALA C C 13 177.13 0.25 . 1 . . . . . . . . 5827 1 163 . 1 1 15 15 ALA CA C 13 53.86 0.42 . 1 . . . . . . . . 5827 1 164 . 1 1 15 15 ALA CB C 13 19.19 0.16 . 1 . . . . . . . . 5827 1 165 . 1 1 15 15 ALA N N 15 121.73 0.19 . 1 . . . . . . . . 5827 1 166 . 1 1 16 16 GLN H H 1 8.81 0.04 . 1 . . . . . . . . 5827 1 167 . 1 1 16 16 GLN HA H 1 3.91 0.13 . 1 . . . . . . . . 5827 1 168 . 1 1 16 16 GLN HB2 H 1 2.23 0.13 . 2 . . . . . . . . 5827 1 169 . 1 1 16 16 GLN HB3 H 1 1.97 0.13 . 2 . . . . . . . . 5827 1 170 . 1 1 16 16 GLN HG2 H 1 2.69 0.13 . 2 . . . . . . . . 5827 1 171 . 1 1 16 16 GLN HG3 H 1 2.44 0.13 . 2 . . . . . . . . 5827 1 172 . 1 1 16 16 GLN C C 13 176.66 0.25 . 1 . . . . . . . . 5827 1 173 . 1 1 16 16 GLN CA C 13 58.05 0.42 . 1 . . . . . . . . 5827 1 174 . 1 1 16 16 GLN CB C 13 28.25 0.42 . 1 . . . . . . . . 5827 1 175 . 1 1 16 16 GLN CG C 13 33.46 0.42 . 1 . . . . . . . . 5827 1 176 . 1 1 16 16 GLN N N 15 115.48 0.19 . 1 . . . . . . . . 5827 1 177 . 1 1 17 17 CYS H H 1 6.93 0.04 . 1 . . . . . . . . 5827 1 178 . 1 1 17 17 CYS HA H 1 4.12 0.13 . 1 . . . . . . . . 5827 1 179 . 1 1 17 17 CYS HB2 H 1 1.41 0.13 . 2 . . . . . . . . 5827 1 180 . 1 1 17 17 CYS HB3 H 1 0.49 0.13 . 2 . . . . . . . . 5827 1 181 . 1 1 17 17 CYS C C 13 171.42 0.25 . 1 . . . . . . . . 5827 1 182 . 1 1 17 17 CYS CA C 13 54.42 0.42 . 1 . . . . . . . . 5827 1 183 . 1 1 17 17 CYS CB C 13 38.33 0.42 . 1 . . . . . . . . 5827 1 184 . 1 1 17 17 CYS N N 15 113.59 0.19 . 1 . . . . . . . . 5827 1 185 . 1 1 18 18 HIS H H 1 6.34 0.04 . 1 . . . . . . . . 5827 1 186 . 1 1 18 18 HIS C C 13 173.73 0.25 . 1 . . . . . . . . 5827 1 187 . 1 1 18 18 HIS CA C 13 53.64 0.42 . 1 . . . . . . . . 5827 1 188 . 1 1 18 18 HIS CB C 13 32.12 0.42 . 1 . . . . . . . . 5827 1 189 . 1 1 18 18 HIS N N 15 113.92 0.19 . 1 . . . . . . . . 5827 1 190 . 1 1 19 19 THR H H 1 7.77 0.04 . 1 . . . . . . . . 5827 1 191 . 1 1 19 19 THR HA H 1 4.56 0.13 . 1 . . . . . . . . 5827 1 192 . 1 1 19 19 THR HB H 1 4.43 0.13 . 1 . . . . . . . . 5827 1 193 . 1 1 19 19 THR HG21 H 1 1.01 0.04 . 1 . . . . . . . . 5827 1 194 . 1 1 19 19 THR HG22 H 1 1.01 0.04 . 1 . . . . . . . . 5827 1 195 . 1 1 19 19 THR HG23 H 1 1.01 0.04 . 1 . . . . . . . . 5827 1 196 . 1 1 19 19 THR C C 13 174.34 0.25 . 1 . . . . . . . . 5827 1 197 . 1 1 19 19 THR CA C 13 58.80 0.42 . 1 . . . . . . . . 5827 1 198 . 1 1 19 19 THR CB C 13 71.45 0.42 . 1 . . . . . . . . 5827 1 199 . 1 1 19 19 THR CG2 C 13 21.52 0.16 . 1 . . . . . . . . 5827 1 200 . 1 1 19 19 THR N N 15 109.60 0.19 . 1 . . . . . . . . 5827 1 201 . 1 1 20 20 VAL H H 1 7.71 0.04 . 1 . . . . . . . . 5827 1 202 . 1 1 20 20 VAL HA H 1 3.82 0.13 . 1 . . . . . . . . 5827 1 203 . 1 1 20 20 VAL HB H 1 1.46 0.13 . 1 . . . . . . . . 5827 1 204 . 1 1 20 20 VAL HG11 H 1 -0.09 0.04 . 1 . . . . . . . . 5827 1 205 . 1 1 20 20 VAL HG12 H 1 -0.09 0.04 . 1 . . . . . . . . 5827 1 206 . 1 1 20 20 VAL HG13 H 1 -0.09 0.04 . 1 . . . . . . . . 5827 1 207 . 1 1 20 20 VAL HG21 H 1 0.34 0.04 . 1 . . . . . . . . 5827 1 208 . 1 1 20 20 VAL HG22 H 1 0.34 0.04 . 1 . . . . . . . . 5827 1 209 . 1 1 20 20 VAL HG23 H 1 0.34 0.04 . 1 . . . . . . . . 5827 1 210 . 1 1 20 20 VAL C C 13 179.19 0.25 . 1 . . . . . . . . 5827 1 211 . 1 1 20 20 VAL CA C 13 60.90 0.42 . 1 . . . . . . . . 5827 1 212 . 1 1 20 20 VAL CB C 13 33.66 0.42 . 1 . . . . . . . . 5827 1 213 . 1 1 20 20 VAL CG1 C 13 22.27 0.16 . 1 . . . . . . . . 5827 1 214 . 1 1 20 20 VAL CG2 C 13 18.14 0.16 . 1 . . . . . . . . 5827 1 215 . 1 1 20 20 VAL N N 15 109.91 0.19 . 1 . . . . . . . . 5827 1 216 . 1 1 21 21 GLU H H 1 8.91 0.04 . 1 . . . . . . . . 5827 1 217 . 1 1 21 21 GLU HA H 1 4.17 0.13 . 1 . . . . . . . . 5827 1 218 . 1 1 21 21 GLU HB2 H 1 2.15 0.13 . 2 . . . . . . . . 5827 1 219 . 1 1 21 21 GLU HG2 H 1 1.81 0.13 . 2 . . . . . . . . 5827 1 220 . 1 1 21 21 GLU C C 13 177.85 0.25 . 1 . . . . . . . . 5827 1 221 . 1 1 21 21 GLU CA C 13 56.73 0.42 . 1 . . . . . . . . 5827 1 222 . 1 1 21 21 GLU CB C 13 29.82 0.42 . 1 . . . . . . . . 5827 1 223 . 1 1 21 21 GLU CG C 13 35.96 0.42 . 1 . . . . . . . . 5827 1 224 . 1 1 21 21 GLU N N 15 120.76 0.19 . 1 . . . . . . . . 5827 1 225 . 1 1 22 22 LYS H H 1 9.18 0.04 . 1 . . . . . . . . 5827 1 226 . 1 1 22 22 LYS HA H 1 3.62 0.13 . 1 . . . . . . . . 5827 1 227 . 1 1 22 22 LYS HB2 H 1 1.63 0.13 . 4 . . . . . . . . 5827 1 228 . 1 1 22 22 LYS HG2 H 1 1.20 0.13 . 4 . . . . . . . . 5827 1 229 . 1 1 22 22 LYS HD2 H 1 1.59 0.13 . 4 . . . . . . . . 5827 1 230 . 1 1 22 22 LYS HE2 H 1 2.88 0.13 . 4 . . . . . . . . 5827 1 231 . 1 1 22 22 LYS C C 13 177.98 0.25 . 1 . . . . . . . . 5827 1 232 . 1 1 22 22 LYS CA C 13 58.30 0.42 . 1 . . . . . . . . 5827 1 233 . 1 1 22 22 LYS CB C 13 31.34 0.42 . 1 . . . . . . . . 5827 1 234 . 1 1 22 22 LYS CG C 13 24.40 0.42 . 1 . . . . . . . . 5827 1 235 . 1 1 22 22 LYS CD C 13 28.93 0.42 . 1 . . . . . . . . 5827 1 236 . 1 1 22 22 LYS CE C 13 41.90 0.42 . 1 . . . . . . . . 5827 1 237 . 1 1 22 22 LYS N N 15 127.93 0.19 . 1 . . . . . . . . 5827 1 238 . 1 1 23 23 GLY H H 1 9.37 0.04 . 1 . . . . . . . . 5827 1 239 . 1 1 23 23 GLY HA2 H 1 3.56 0.13 . 2 . . . . . . . . 5827 1 240 . 1 1 23 23 GLY HA3 H 1 3.93 0.13 . 2 . . . . . . . . 5827 1 241 . 1 1 23 23 GLY C C 13 174.75 0.25 . 1 . . . . . . . . 5827 1 242 . 1 1 23 23 GLY CA C 13 45.30 0.42 . 1 . . . . . . . . 5827 1 243 . 1 1 23 23 GLY N N 15 117.75 0.19 . 1 . . . . . . . . 5827 1 244 . 1 1 24 24 GLY H H 1 7.93 0.04 . 1 . . . . . . . . 5827 1 245 . 1 1 24 24 GLY HA2 H 1 3.11 0.13 . 2 . . . . . . . . 5827 1 246 . 1 1 24 24 GLY HA3 H 1 3.80 0.13 . 2 . . . . . . . . 5827 1 247 . 1 1 24 24 GLY C C 13 172.51 0.25 . 1 . . . . . . . . 5827 1 248 . 1 1 24 24 GLY CA C 13 44.52 0.42 . 1 . . . . . . . . 5827 1 249 . 1 1 24 24 GLY N N 15 107.42 0.19 . 1 . . . . . . . . 5827 1 250 . 1 1 25 25 LYS H H 1 8.34 0.04 . 1 . . . . . . . . 5827 1 251 . 1 1 25 25 LYS HA H 1 3.99 0.13 . 1 . . . . . . . . 5827 1 252 . 1 1 25 25 LYS HB2 H 1 1.60 0.13 . 4 . . . . . . . . 5827 1 253 . 1 1 25 25 LYS HG2 H 1 1.33 0.13 . 4 . . . . . . . . 5827 1 254 . 1 1 25 25 LYS HD2 H 1 1.50 0.13 . 4 . . . . . . . . 5827 1 255 . 1 1 25 25 LYS HE2 H 1 2.84 0.13 . 4 . . . . . . . . 5827 1 256 . 1 1 25 25 LYS C C 13 174.26 0.25 . 1 . . . . . . . . 5827 1 257 . 1 1 25 25 LYS CA C 13 56.18 0.42 . 1 . . . . . . . . 5827 1 258 . 1 1 25 25 LYS CB C 13 33.13 0.42 . 1 . . . . . . . . 5827 1 259 . 1 1 25 25 LYS CG C 13 24.71 0.42 . 1 . . . . . . . . 5827 1 260 . 1 1 25 25 LYS CD C 13 28.92 0.42 . 1 . . . . . . . . 5827 1 261 . 1 1 25 25 LYS CE C 13 41.91 0.42 . 1 . . . . . . . . 5827 1 262 . 1 1 25 25 LYS N N 15 118.03 0.19 . 1 . . . . . . . . 5827 1 263 . 1 1 26 26 ASN H H 1 8.88 0.04 . 1 . . . . . . . . 5827 1 264 . 1 1 26 26 ASN HA H 1 4.13 0.13 . 1 . . . . . . . . 5827 1 265 . 1 1 26 26 ASN HB2 H 1 2.52 0.13 . 2 . . . . . . . . 5827 1 266 . 1 1 26 26 ASN HB3 H 1 2.75 0.13 . 2 . . . . . . . . 5827 1 267 . 1 1 26 26 ASN C C 13 174.19 0.25 . 1 . . . . . . . . 5827 1 268 . 1 1 26 26 ASN CA C 13 53.63 0.42 . 1 . . . . . . . . 5827 1 269 . 1 1 26 26 ASN CB C 13 39.08 0.42 . 1 . . . . . . . . 5827 1 270 . 1 1 26 26 ASN N N 15 120.75 0.19 . 1 . . . . . . . . 5827 1 271 . 1 1 27 27 LYS H H 1 7.63 0.04 . 1 . . . . . . . . 5827 1 272 . 1 1 27 27 LYS HA H 1 4.44 0.13 . 1 . . . . . . . . 5827 1 273 . 1 1 27 27 LYS HB2 H 1 1.77 0.13 . 4 . . . . . . . . 5827 1 274 . 1 1 27 27 LYS HG2 H 1 1.09 0.13 . 4 . . . . . . . . 5827 1 275 . 1 1 27 27 LYS HD2 H 1 1.36 0.13 . 4 . . . . . . . . 5827 1 276 . 1 1 27 27 LYS HD3 H 1 0.96 0.13 . 4 . . . . . . . . 5827 1 277 . 1 1 27 27 LYS HE2 H 1 2.33 0.13 . 4 . . . . . . . . 5827 1 278 . 1 1 27 27 LYS C C 13 175.94 0.25 . 1 . . . . . . . . 5827 1 279 . 1 1 27 27 LYS CA C 13 54.95 0.42 . 1 . . . . . . . . 5827 1 280 . 1 1 27 27 LYS CB C 13 31.30 0.42 . 1 . . . . . . . . 5827 1 281 . 1 1 27 27 LYS CG C 13 24.24 0.42 . 1 . . . . . . . . 5827 1 282 . 1 1 27 27 LYS CD C 13 29.71 0.42 . 1 . . . . . . . . 5827 1 283 . 1 1 27 27 LYS CE C 13 41.44 0.42 . 1 . . . . . . . . 5827 1 284 . 1 1 27 27 LYS N N 15 125.75 0.19 . 1 . . . . . . . . 5827 1 285 . 1 1 28 28 THR H H 1 7.90 0.04 . 1 . . . . . . . . 5827 1 286 . 1 1 28 28 THR HA H 1 4.04 0.13 . 1 . . . . . . . . 5827 1 287 . 1 1 28 28 THR HB H 1 4.22 0.13 . 1 . . . . . . . . 5827 1 288 . 1 1 28 28 THR HG21 H 1 2.00 0.04 . 1 . . . . . . . . 5827 1 289 . 1 1 28 28 THR HG22 H 1 2.00 0.04 . 1 . . . . . . . . 5827 1 290 . 1 1 28 28 THR HG23 H 1 2.00 0.04 . 1 . . . . . . . . 5827 1 291 . 1 1 28 28 THR C C 13 173.87 0.25 . 1 . . . . . . . . 5827 1 292 . 1 1 28 28 THR CA C 13 67.57 0.42 . 1 . . . . . . . . 5827 1 293 . 1 1 28 28 THR CB C 13 69.71 0.42 . 1 . . . . . . . . 5827 1 294 . 1 1 28 28 THR CG2 C 13 22.80 0.16 . 1 . . . . . . . . 5827 1 295 . 1 1 28 28 THR N N 15 120.70 0.19 . 1 . . . . . . . . 5827 1 296 . 1 1 29 29 GLY H H 1 7.40 0.04 . 1 . . . . . . . . 5827 1 297 . 1 1 29 29 GLY CA C 13 41.23 0.42 . 1 . . . . . . . . 5827 1 298 . 1 1 29 29 GLY N N 15 102.17 0.19 . 1 . . . . . . . . 5827 1 299 . 1 1 30 30 PRO HA H 1 3.24 0.04 . 1 . . . . . . . . 5827 1 300 . 1 1 30 30 PRO HB2 H 1 0.40 0.13 . 2 . . . . . . . . 5827 1 301 . 1 1 30 30 PRO HB3 H 1 1.32 0.13 . 2 . . . . . . . . 5827 1 302 . 1 1 30 30 PRO HG2 H 1 0.63 0.13 . 2 . . . . . . . . 5827 1 303 . 1 1 30 30 PRO C C 13 175.72 0.25 . 1 . . . . . . . . 5827 1 304 . 1 1 30 30 PRO CA C 13 59.84 0.42 . 1 . . . . . . . . 5827 1 305 . 1 1 30 30 PRO CB C 13 31.12 0.42 . 1 . . . . . . . . 5827 1 306 . 1 1 30 30 PRO CG C 13 26.11 0.42 . 1 . . . . . . . . 5827 1 307 . 1 1 30 30 PRO CD C 13 47.38 0.42 . 1 . . . . . . . . 5827 1 308 . 1 1 31 31 ASN H H 1 7.71 0.04 . 1 . . . . . . . . 5827 1 309 . 1 1 31 31 ASN HA H 1 3.97 0.13 . 1 . . . . . . . . 5827 1 310 . 1 1 31 31 ASN HB2 H 1 1.97 0.13 . 2 . . . . . . . . 5827 1 311 . 1 1 31 31 ASN HB3 H 1 1.87 0.13 . 2 . . . . . . . . 5827 1 312 . 1 1 31 31 ASN C C 13 175.25 0.25 . 1 . . . . . . . . 5827 1 313 . 1 1 31 31 ASN CA C 13 54.61 0.42 . 1 . . . . . . . . 5827 1 314 . 1 1 31 31 ASN CB C 13 40.14 0.42 . 1 . . . . . . . . 5827 1 315 . 1 1 31 31 ASN N N 15 119.89 0.19 . 1 . . . . . . . . 5827 1 316 . 1 1 32 32 LEU H H 1 7.74 0.04 . 1 . . . . . . . . 5827 1 317 . 1 1 32 32 LEU HA H 1 3.98 0.13 . 1 . . . . . . . . 5827 1 318 . 1 1 32 32 LEU HB2 H 1 1.38 0.13 . 2 . . . . . . . . 5827 1 319 . 1 1 32 32 LEU HB3 H 1 1.01 0.13 . 2 . . . . . . . . 5827 1 320 . 1 1 32 32 LEU HG H 1 0.41 0.13 . 1 . . . . . . . . 5827 1 321 . 1 1 32 32 LEU HD11 H 1 -0.83 0.04 . 1 . . . . . . . . 5827 1 322 . 1 1 32 32 LEU HD12 H 1 -0.83 0.04 . 1 . . . . . . . . 5827 1 323 . 1 1 32 32 LEU HD13 H 1 -0.83 0.04 . 1 . . . . . . . . 5827 1 324 . 1 1 32 32 LEU HD21 H 1 -0.68 0.04 . 1 . . . . . . . . 5827 1 325 . 1 1 32 32 LEU HD22 H 1 -0.68 0.04 . 1 . . . . . . . . 5827 1 326 . 1 1 32 32 LEU HD23 H 1 -0.68 0.04 . 1 . . . . . . . . 5827 1 327 . 1 1 32 32 LEU C C 13 175.38 0.25 . 1 . . . . . . . . 5827 1 328 . 1 1 32 32 LEU CA C 13 53.13 0.42 . 1 . . . . . . . . 5827 1 329 . 1 1 32 32 LEU CB C 13 43.26 0.42 . 1 . . . . . . . . 5827 1 330 . 1 1 32 32 LEU CG C 13 25.30 0.42 . 1 . . . . . . . . 5827 1 331 . 1 1 32 32 LEU CD1 C 13 23.90 0.16 . 1 . . . . . . . . 5827 1 332 . 1 1 32 32 LEU CD2 C 13 20.71 0.16 . 1 . . . . . . . . 5827 1 333 . 1 1 32 32 LEU N N 15 119.93 0.19 . 1 . . . . . . . . 5827 1 334 . 1 1 33 33 ASN H H 1 7.42 0.04 . 1 . . . . . . . . 5827 1 335 . 1 1 33 33 ASN HA H 1 3.89 0.13 . 1 . . . . . . . . 5827 1 336 . 1 1 33 33 ASN HB2 H 1 2.46 0.13 . 2 . . . . . . . . 5827 1 337 . 1 1 33 33 ASN HB3 H 1 2.30 0.13 . 2 . . . . . . . . 5827 1 338 . 1 1 33 33 ASN C C 13 176.38 0.25 . 1 . . . . . . . . 5827 1 339 . 1 1 33 33 ASN CA C 13 57.79 0.42 . 1 . . . . . . . . 5827 1 340 . 1 1 33 33 ASN CB C 13 40.19 0.42 . 1 . . . . . . . . 5827 1 341 . 1 1 33 33 ASN N N 15 119.26 0.19 . 1 . . . . . . . . 5827 1 342 . 1 1 34 34 GLY H H 1 9.44 0.04 . 1 . . . . . . . . 5827 1 343 . 1 1 34 34 GLY HA2 H 1 3.99 0.13 . 2 . . . . . . . . 5827 1 344 . 1 1 34 34 GLY HA3 H 1 3.83 0.13 . 2 . . . . . . . . 5827 1 345 . 1 1 34 34 GLY C C 13 174.48 0.25 . 1 . . . . . . . . 5827 1 346 . 1 1 34 34 GLY CA C 13 45.89 0.42 . 1 . . . . . . . . 5827 1 347 . 1 1 34 34 GLY N N 15 113.79 0.19 . 1 . . . . . . . . 5827 1 348 . 1 1 35 35 LEU H H 1 7.13 0.04 . 1 . . . . . . . . 5827 1 349 . 1 1 35 35 LEU HA H 1 3.58 0.13 . 1 . . . . . . . . 5827 1 350 . 1 1 35 35 LEU HB2 H 1 2.16 0.13 . 2 . . . . . . . . 5827 1 351 . 1 1 35 35 LEU HB3 H 1 1.53 0.13 . 2 . . . . . . . . 5827 1 352 . 1 1 35 35 LEU HG H 1 1.21 0.13 . 1 . . . . . . . . 5827 1 353 . 1 1 35 35 LEU HD11 H 1 0.66 0.04 . 1 . . . . . . . . 5827 1 354 . 1 1 35 35 LEU HD12 H 1 0.66 0.04 . 1 . . . . . . . . 5827 1 355 . 1 1 35 35 LEU HD13 H 1 0.66 0.04 . 1 . . . . . . . . 5827 1 356 . 1 1 35 35 LEU HD21 H 1 0.74 0.04 . 1 . . . . . . . . 5827 1 357 . 1 1 35 35 LEU HD22 H 1 0.74 0.04 . 1 . . . . . . . . 5827 1 358 . 1 1 35 35 LEU HD23 H 1 0.74 0.04 . 1 . . . . . . . . 5827 1 359 . 1 1 35 35 LEU C C 13 176.74 0.25 . 1 . . . . . . . . 5827 1 360 . 1 1 35 35 LEU CA C 13 58.02 0.42 . 1 . . . . . . . . 5827 1 361 . 1 1 35 35 LEU CB C 13 44.55 0.42 . 1 . . . . . . . . 5827 1 362 . 1 1 35 35 LEU CD1 C 13 26.75 0.16 . 1 . . . . . . . . 5827 1 363 . 1 1 35 35 LEU CD2 C 13 24.71 0.16 . 1 . . . . . . . . 5827 1 364 . 1 1 35 35 LEU N N 15 117.63 0.19 . 1 . . . . . . . . 5827 1 365 . 1 1 36 36 PHE H H 1 8.68 0.04 . 1 . . . . . . . . 5827 1 366 . 1 1 36 36 PHE HA H 1 3.94 0.13 . 1 . . . . . . . . 5827 1 367 . 1 1 36 36 PHE HB2 H 1 3.24 0.13 . 2 . . . . . . . . 5827 1 368 . 1 1 36 36 PHE HB3 H 1 2.81 0.13 . 2 . . . . . . . . 5827 1 369 . 1 1 36 36 PHE C C 13 177.83 0.25 . 1 . . . . . . . . 5827 1 370 . 1 1 36 36 PHE CA C 13 60.34 0.42 . 1 . . . . . . . . 5827 1 371 . 1 1 36 36 PHE CB C 13 37.06 0.42 . 1 . . . . . . . . 5827 1 372 . 1 1 36 36 PHE N N 15 112.42 0.19 . 1 . . . . . . . . 5827 1 373 . 1 1 37 37 GLY H H 1 9.53 0.04 . 1 . . . . . . . . 5827 1 374 . 1 1 37 37 GLY HA2 H 1 3.47 0.13 . 2 . . . . . . . . 5827 1 375 . 1 1 37 37 GLY HA3 H 1 4.40 0.13 . 2 . . . . . . . . 5827 1 376 . 1 1 37 37 GLY C C 13 173.43 0.25 . 1 . . . . . . . . 5827 1 377 . 1 1 37 37 GLY CA C 13 44.85 0.42 . 1 . . . . . . . . 5827 1 378 . 1 1 37 37 GLY N N 15 112.23 0.19 . 1 . . . . . . . . 5827 1 379 . 1 1 38 38 ARG H H 1 8.36 0.04 . 1 . . . . . . . . 5827 1 380 . 1 1 38 38 ARG HA H 1 4.70 0.13 . 1 . . . . . . . . 5827 1 381 . 1 1 38 38 ARG HB2 H 1 2.30 0.13 . 4 . . . . . . . . 5827 1 382 . 1 1 38 38 ARG HG2 H 1 2.02 0.13 . 4 . . . . . . . . 5827 1 383 . 1 1 38 38 ARG HD2 H 1 3.07 0.13 . 4 . . . . . . . . 5827 1 384 . 1 1 38 38 ARG C C 13 174.89 0.25 . 1 . . . . . . . . 5827 1 385 . 1 1 38 38 ARG CA C 13 55.15 0.42 . 1 . . . . . . . . 5827 1 386 . 1 1 38 38 ARG CB C 13 33.64 0.42 . 1 . . . . . . . . 5827 1 387 . 1 1 38 38 ARG CG C 13 26.11 0.42 . 1 . . . . . . . . 5827 1 388 . 1 1 38 38 ARG CD C 13 45.34 0.42 . 1 . . . . . . . . 5827 1 389 . 1 1 38 38 ARG N N 15 124.31 0.19 . 1 . . . . . . . . 5827 1 390 . 1 1 39 39 LYS H H 1 8.07 0.04 . 1 . . . . . . . . 5827 1 391 . 1 1 39 39 LYS HA H 1 4.86 0.13 . 1 . . . . . . . . 5827 1 392 . 1 1 39 39 LYS HB2 H 1 1.82 0.13 . 4 . . . . . . . . 5827 1 393 . 1 1 39 39 LYS HG2 H 1 1.44 0.13 . 4 . . . . . . . . 5827 1 394 . 1 1 39 39 LYS HD2 H 1 1.54 0.13 . 4 . . . . . . . . 5827 1 395 . 1 1 39 39 LYS HE2 H 1 2.86 0.13 . 4 . . . . . . . . 5827 1 396 . 1 1 39 39 LYS C C 13 176.86 0.25 . 1 . . . . . . . . 5827 1 397 . 1 1 39 39 LYS CA C 13 55.68 0.42 . 1 . . . . . . . . 5827 1 398 . 1 1 39 39 LYS CB C 13 33.71 0.42 . 1 . . . . . . . . 5827 1 399 . 1 1 39 39 LYS CG C 13 25.34 0.42 . 1 . . . . . . . . 5827 1 400 . 1 1 39 39 LYS CD C 13 29.23 0.42 . 1 . . . . . . . . 5827 1 401 . 1 1 39 39 LYS CE C 13 41.91 0.42 . 1 . . . . . . . . 5827 1 402 . 1 1 39 39 LYS N N 15 121.47 0.19 . 1 . . . . . . . . 5827 1 403 . 1 1 40 40 THR H H 1 7.32 0.04 . 1 . . . . . . . . 5827 1 404 . 1 1 40 40 THR HA H 1 4.53 0.13 . 1 . . . . . . . . 5827 1 405 . 1 1 40 40 THR HB H 1 4.49 0.13 . 1 . . . . . . . . 5827 1 406 . 1 1 40 40 THR HG21 H 1 0.84 0.04 . 1 . . . . . . . . 5827 1 407 . 1 1 40 40 THR HG22 H 1 0.84 0.04 . 1 . . . . . . . . 5827 1 408 . 1 1 40 40 THR HG23 H 1 0.84 0.04 . 1 . . . . . . . . 5827 1 409 . 1 1 40 40 THR C C 13 177.71 0.25 . 1 . . . . . . . . 5827 1 410 . 1 1 40 40 THR CA C 13 62.20 0.42 . 1 . . . . . . . . 5827 1 411 . 1 1 40 40 THR CB C 13 67.57 0.42 . 1 . . . . . . . . 5827 1 412 . 1 1 40 40 THR CG2 C 13 23.32 0.16 . 1 . . . . . . . . 5827 1 413 . 1 1 40 40 THR N N 15 108.67 0.19 . 1 . . . . . . . . 5827 1 414 . 1 1 41 41 GLY H H 1 8.43 0.04 . 1 . . . . . . . . 5827 1 415 . 1 1 41 41 GLY HA2 H 1 1.46 0.13 . 2 . . . . . . . . 5827 1 416 . 1 1 41 41 GLY HA3 H 1 3.25 0.13 . 2 . . . . . . . . 5827 1 417 . 1 1 41 41 GLY C C 13 177.15 0.25 . 1 . . . . . . . . 5827 1 418 . 1 1 41 41 GLY CA C 13 47.68 0.42 . 1 . . . . . . . . 5827 1 419 . 1 1 41 41 GLY N N 15 112.36 0.19 . 1 . . . . . . . . 5827 1 420 . 1 1 42 42 GLN H H 1 8.62 0.04 . 1 . . . . . . . . 5827 1 421 . 1 1 42 42 GLN HA H 1 4.48 0.13 . 1 . . . . . . . . 5827 1 422 . 1 1 42 42 GLN HB2 H 1 2.20 0.13 . 2 . . . . . . . . 5827 1 423 . 1 1 42 42 GLN HB3 H 1 2.44 0.13 . 2 . . . . . . . . 5827 1 424 . 1 1 42 42 GLN HG2 H 1 1.78 0.13 . 2 . . . . . . . . 5827 1 425 . 1 1 42 42 GLN C C 13 176.91 0.25 . 1 . . . . . . . . 5827 1 426 . 1 1 42 42 GLN CA C 13 55.19 0.42 . 1 . . . . . . . . 5827 1 427 . 1 1 42 42 GLN CB C 13 30.79 0.42 . 1 . . . . . . . . 5827 1 428 . 1 1 42 42 GLN CG C 13 33.63 0.42 . 1 . . . . . . . . 5827 1 429 . 1 1 42 42 GLN N N 15 114.48 0.19 . 1 . . . . . . . . 5827 1 430 . 1 1 43 43 ALA H H 1 8.90 0.04 . 1 . . . . . . . . 5827 1 431 . 1 1 43 43 ALA HB1 H 1 1.54 0.04 . 1 . . . . . . . . 5827 1 432 . 1 1 43 43 ALA HB2 H 1 1.54 0.04 . 1 . . . . . . . . 5827 1 433 . 1 1 43 43 ALA HB3 H 1 1.54 0.04 . 1 . . . . . . . . 5827 1 434 . 1 1 43 43 ALA CA C 13 52.32 0.42 . 1 . . . . . . . . 5827 1 435 . 1 1 43 43 ALA CB C 13 18.69 0.16 . 1 . . . . . . . . 5827 1 436 . 1 1 43 43 ALA N N 15 126.92 0.19 . 1 . . . . . . . . 5827 1 437 . 1 1 44 44 PRO HA H 1 4.42 0.04 . 1 . . . . . . . . 5827 1 438 . 1 1 44 44 PRO HB2 H 1 2.30 0.13 . 4 . . . . . . . . 5827 1 439 . 1 1 44 44 PRO HG2 H 1 2.04 0.13 . 4 . . . . . . . . 5827 1 440 . 1 1 44 44 PRO HD2 H 1 3.75 0.13 . 4 . . . . . . . . 5827 1 441 . 1 1 44 44 PRO HD3 H 1 3.98 0.13 . 4 . . . . . . . . 5827 1 442 . 1 1 44 44 PRO C C 13 179.11 0.25 . 1 . . . . . . . . 5827 1 443 . 1 1 44 44 PRO CA C 13 63.23 0.25 . 1 . . . . . . . . 5827 1 444 . 1 1 44 44 PRO CB C 13 32.10 0.42 . 1 . . . . . . . . 5827 1 445 . 1 1 44 44 PRO CG C 13 27.68 0.42 . 1 . . . . . . . . 5827 1 446 . 1 1 44 44 PRO CD C 13 50.98 0.42 . 1 . . . . . . . . 5827 1 447 . 1 1 45 45 GLY H H 1 8.99 0.04 . 1 . . . . . . . . 5827 1 448 . 1 1 45 45 GLY HA2 H 1 3.71 0.13 . 2 . . . . . . . . 5827 1 449 . 1 1 45 45 GLY HA3 H 1 3.97 0.13 . 2 . . . . . . . . 5827 1 450 . 1 1 45 45 GLY C C 13 172.70 0.25 . 1 . . . . . . . . 5827 1 451 . 1 1 45 45 GLY CA C 13 46.12 0.42 . 1 . . . . . . . . 5827 1 452 . 1 1 45 45 GLY N N 15 110.81 0.42 . 1 . . . . . . . . 5827 1 453 . 1 1 46 46 PHE H H 1 7.22 0.19 . 1 . . . . . . . . 5827 1 454 . 1 1 46 46 PHE HA H 1 4.35 0.04 . 1 . . . . . . . . 5827 1 455 . 1 1 46 46 PHE HB2 H 1 2.65 0.13 . 2 . . . . . . . . 5827 1 456 . 1 1 46 46 PHE HB3 H 1 2.32 0.13 . 2 . . . . . . . . 5827 1 457 . 1 1 46 46 PHE C C 13 174.10 0.25 . 1 . . . . . . . . 5827 1 458 . 1 1 46 46 PHE CA C 13 57.78 0.42 . 1 . . . . . . . . 5827 1 459 . 1 1 46 46 PHE CB C 13 41.19 0.42 . 1 . . . . . . . . 5827 1 460 . 1 1 46 46 PHE N N 15 120.57 0.19 . 1 . . . . . . . . 5827 1 461 . 1 1 47 47 THR H H 1 7.35 0.04 . 1 . . . . . . . . 5827 1 462 . 1 1 47 47 THR HA H 1 4.27 0.13 . 1 . . . . . . . . 5827 1 463 . 1 1 47 47 THR HB H 1 3.72 0.13 . 1 . . . . . . . . 5827 1 464 . 1 1 47 47 THR HG21 H 1 1.09 0.04 . 1 . . . . . . . . 5827 1 465 . 1 1 47 47 THR HG22 H 1 1.09 0.04 . 1 . . . . . . . . 5827 1 466 . 1 1 47 47 THR HG23 H 1 1.09 0.04 . 1 . . . . . . . . 5827 1 467 . 1 1 47 47 THR C C 13 172.24 0.25 . 1 . . . . . . . . 5827 1 468 . 1 1 47 47 THR CA C 13 61.41 0.42 . 1 . . . . . . . . 5827 1 469 . 1 1 47 47 THR CB C 13 67.87 0.42 . 1 . . . . . . . . 5827 1 470 . 1 1 47 47 THR CG2 C 13 22.77 0.16 . 1 . . . . . . . . 5827 1 471 . 1 1 47 47 THR N N 15 124.23 0.19 . 1 . . . . . . . . 5827 1 472 . 1 1 48 48 TYR H H 1 8.54 0.04 . 1 . . . . . . . . 5827 1 473 . 1 1 48 48 TYR HA H 1 5.16 0.13 . 1 . . . . . . . . 5827 1 474 . 1 1 48 48 TYR HB2 H 1 3.66 0.13 . 2 . . . . . . . . 5827 1 475 . 1 1 48 48 TYR HB3 H 1 2.83 0.13 . 2 . . . . . . . . 5827 1 476 . 1 1 48 48 TYR C C 13 178.97 0.25 . 1 . . . . . . . . 5827 1 477 . 1 1 48 48 TYR CA C 13 58.83 0.42 . 1 . . . . . . . . 5827 1 478 . 1 1 48 48 TYR CB C 13 42.00 0.42 . 1 . . . . . . . . 5827 1 479 . 1 1 48 48 TYR N N 15 127.46 0.19 . 1 . . . . . . . . 5827 1 480 . 1 1 49 49 THR H H 1 10.26 0.04 . 1 . . . . . . . . 5827 1 481 . 1 1 49 49 THR HA H 1 4.43 0.13 . 1 . . . . . . . . 5827 1 482 . 1 1 49 49 THR HB H 1 4.68 0.13 . 1 . . . . . . . . 5827 1 483 . 1 1 49 49 THR HG21 H 1 1.74 0.04 . 1 . . . . . . . . 5827 1 484 . 1 1 49 49 THR HG22 H 1 1.74 0.04 . 1 . . . . . . . . 5827 1 485 . 1 1 49 49 THR HG23 H 1 1.74 0.04 . 1 . . . . . . . . 5827 1 486 . 1 1 49 49 THR C C 13 176.40 0.25 . 1 . . . . . . . . 5827 1 487 . 1 1 49 49 THR CA C 13 62.46 0.42 . 1 . . . . . . . . 5827 1 488 . 1 1 49 49 THR CB C 13 71.25 0.42 . 1 . . . . . . . . 5827 1 489 . 1 1 49 49 THR CG2 C 13 22.77 0.16 . 1 . . . . . . . . 5827 1 490 . 1 1 49 49 THR N N 15 113.00 0.19 . 1 . . . . . . . . 5827 1 491 . 1 1 50 50 ASP H H 1 8.80 0.04 . 1 . . . . . . . . 5827 1 492 . 1 1 50 50 ASP HA H 1 4.35 0.13 . 1 . . . . . . . . 5827 1 493 . 1 1 50 50 ASP HB2 H 1 2.57 0.13 . 2 . . . . . . . . 5827 1 494 . 1 1 50 50 ASP C C 13 177.75 0.25 . 1 . . . . . . . . 5827 1 495 . 1 1 50 50 ASP CA C 13 57.28 0.42 . 1 . . . . . . . . 5827 1 496 . 1 1 50 50 ASP CB C 13 39.66 0.42 . 1 . . . . . . . . 5827 1 497 . 1 1 50 50 ASP N N 15 121.81 0.19 . 1 . . . . . . . . 5827 1 498 . 1 1 51 51 ALA H H 1 7.80 0.04 . 1 . . . . . . . . 5827 1 499 . 1 1 51 51 ALA HA H 1 3.89 0.13 . 1 . . . . . . . . 5827 1 500 . 1 1 51 51 ALA HB1 H 1 1.28 0.04 . 1 . . . . . . . . 5827 1 501 . 1 1 51 51 ALA HB2 H 1 1.28 0.04 . 1 . . . . . . . . 5827 1 502 . 1 1 51 51 ALA HB3 H 1 1.28 0.04 . 1 . . . . . . . . 5827 1 503 . 1 1 51 51 ALA C C 13 179.57 0.25 . 1 . . . . . . . . 5827 1 504 . 1 1 51 51 ALA CA C 13 55.14 0.42 . 1 . . . . . . . . 5827 1 505 . 1 1 51 51 ALA CB C 13 18.35 0.16 . 1 . . . . . . . . 5827 1 506 . 1 1 51 51 ALA N N 15 120.39 0.19 . 1 . . . . . . . . 5827 1 507 . 1 1 52 52 ASN H H 1 8.42 0.04 . 1 . . . . . . . . 5827 1 508 . 1 1 52 52 ASN HA H 1 4.18 0.13 . 1 . . . . . . . . 5827 1 509 . 1 1 52 52 ASN HB2 H 1 3.08 0.13 . 2 . . . . . . . . 5827 1 510 . 1 1 52 52 ASN HB3 H 1 2.93 0.13 . 2 . . . . . . . . 5827 1 511 . 1 1 52 52 ASN C C 13 178.49 0.25 . 1 . . . . . . . . 5827 1 512 . 1 1 52 52 ASN CA C 13 58.55 0.42 . 1 . . . . . . . . 5827 1 513 . 1 1 52 52 ASN CB C 13 39.90 0.42 . 1 . . . . . . . . 5827 1 514 . 1 1 52 52 ASN N N 15 117.42 0.19 . 1 . . . . . . . . 5827 1 515 . 1 1 53 53 LYS H H 1 8.08 0.04 . 1 . . . . . . . . 5827 1 516 . 1 1 53 53 LYS HA H 1 3.51 0.13 . 1 . . . . . . . . 5827 1 517 . 1 1 53 53 LYS HB2 H 1 1.82 0.13 . 4 . . . . . . . . 5827 1 518 . 1 1 53 53 LYS HG2 H 1 1.47 0.13 . 4 . . . . . . . . 5827 1 519 . 1 1 53 53 LYS HD2 H 1 1.82 0.13 . 4 . . . . . . . . 5827 1 520 . 1 1 53 53 LYS HE2 H 1 3.01 0.13 . 4 . . . . . . . . 5827 1 521 . 1 1 53 53 LYS C C 13 179.04 0.25 . 1 . . . . . . . . 5827 1 522 . 1 1 53 53 LYS CA C 13 60.38 0.42 . 1 . . . . . . . . 5827 1 523 . 1 1 53 53 LYS CB C 13 32.41 0.42 . 1 . . . . . . . . 5827 1 524 . 1 1 53 53 LYS CG C 13 25.50 0.42 . 1 . . . . . . . . 5827 1 525 . 1 1 53 53 LYS CD C 13 29.55 0.42 . 1 . . . . . . . . 5827 1 526 . 1 1 53 53 LYS CE C 13 41.75 0.42 . 1 . . . . . . . . 5827 1 527 . 1 1 53 53 LYS N N 15 119.23 0.19 . 1 . . . . . . . . 5827 1 528 . 1 1 54 54 ASN H H 1 8.69 0.04 . 1 . . . . . . . . 5827 1 529 . 1 1 54 54 ASN HA H 1 4.49 0.13 . 1 . . . . . . . . 5827 1 530 . 1 1 54 54 ASN HB2 H 1 2.75 0.13 . 2 . . . . . . . . 5827 1 531 . 1 1 54 54 ASN C C 13 176.21 0.25 . 1 . . . . . . . . 5827 1 532 . 1 1 54 54 ASN CA C 13 53.35 0.42 . 1 . . . . . . . . 5827 1 533 . 1 1 54 54 ASN CB C 13 38.32 0.42 . 1 . . . . . . . . 5827 1 534 . 1 1 54 54 ASN N N 15 114.47 0.19 . 1 . . . . . . . . 5827 1 535 . 1 1 55 55 LYS H H 1 7.45 0.04 . 1 . . . . . . . . 5827 1 536 . 1 1 55 55 LYS CA C 13 57.74 0.42 . 1 . . . . . . . . 5827 1 537 . 1 1 55 55 LYS CB C 13 31.08 0.42 . 1 . . . . . . . . 5827 1 538 . 1 1 55 55 LYS N N 15 122.38 0.19 . 1 . . . . . . . . 5827 1 539 . 1 1 56 56 GLY HA2 H 1 3.75 0.13 . 2 . . . . . . . . 5827 1 540 . 1 1 56 56 GLY C C 13 174.42 0.25 . 1 . . . . . . . . 5827 1 541 . 1 1 56 56 GLY CA C 13 47.15 0.42 . 1 . . . . . . . . 5827 1 542 . 1 1 57 57 ILE H H 1 6.42 0.04 . 1 . . . . . . . . 5827 1 543 . 1 1 57 57 ILE HA H 1 4.35 0.13 . 1 . . . . . . . . 5827 1 544 . 1 1 57 57 ILE HB H 1 1.79 0.13 . 1 . . . . . . . . 5827 1 545 . 1 1 57 57 ILE HG12 H 1 0.39 0.13 . 1 . . . . . . . . 5827 1 546 . 1 1 57 57 ILE HG21 H 1 0.69 0.04 . 1 . . . . . . . . 5827 1 547 . 1 1 57 57 ILE HG22 H 1 0.69 0.04 . 1 . . . . . . . . 5827 1 548 . 1 1 57 57 ILE HG23 H 1 0.69 0.04 . 1 . . . . . . . . 5827 1 549 . 1 1 57 57 ILE HD11 H 1 -0.70 0.04 . 1 . . . . . . . . 5827 1 550 . 1 1 57 57 ILE HD12 H 1 -0.70 0.04 . 1 . . . . . . . . 5827 1 551 . 1 1 57 57 ILE HD13 H 1 -0.70 0.04 . 1 . . . . . . . . 5827 1 552 . 1 1 57 57 ILE C C 13 174.28 0.25 . 1 . . . . . . . . 5827 1 553 . 1 1 57 57 ILE CA C 13 58.02 0.42 . 1 . . . . . . . . 5827 1 554 . 1 1 57 57 ILE CB C 13 41.44 0.42 . 1 . . . . . . . . 5827 1 555 . 1 1 57 57 ILE CG1 C 13 26.68 0.42 . 1 . . . . . . . . 5827 1 556 . 1 1 57 57 ILE CG2 C 13 21.81 0.16 . 1 . . . . . . . . 5827 1 557 . 1 1 57 57 ILE CD1 C 13 13.67 0.16 . 1 . . . . . . . . 5827 1 558 . 1 1 57 57 ILE N N 15 110.40 0.19 . 1 . . . . . . . . 5827 1 559 . 1 1 58 58 THR H H 1 8.03 0.04 . 1 . . . . . . . . 5827 1 560 . 1 1 58 58 THR HA H 1 4.20 0.13 . 1 . . . . . . . . 5827 1 561 . 1 1 58 58 THR HB H 1 3.68 0.13 . 1 . . . . . . . . 5827 1 562 . 1 1 58 58 THR HG21 H 1 0.90 0.04 . 1 . . . . . . . . 5827 1 563 . 1 1 58 58 THR HG22 H 1 0.90 0.04 . 1 . . . . . . . . 5827 1 564 . 1 1 58 58 THR HG23 H 1 0.90 0.04 . 1 . . . . . . . . 5827 1 565 . 1 1 58 58 THR C C 13 174.78 0.25 . 1 . . . . . . . . 5827 1 566 . 1 1 58 58 THR CA C 13 61.39 0.42 . 1 . . . . . . . . 5827 1 567 . 1 1 58 58 THR CB C 13 70.19 0.42 . 1 . . . . . . . . 5827 1 568 . 1 1 58 58 THR CG2 C 13 21.21 0.16 . 1 . . . . . . . . 5827 1 569 . 1 1 58 58 THR N N 15 114.55 0.19 . 1 . . . . . . . . 5827 1 570 . 1 1 59 59 TRP H H 1 8.95 0.04 . 1 . . . . . . . . 5827 1 571 . 1 1 59 59 TRP HA H 1 4.81 0.13 . 1 . . . . . . . . 5827 1 572 . 1 1 59 59 TRP HB2 H 1 3.76 0.13 . 2 . . . . . . . . 5827 1 573 . 1 1 59 59 TRP HB3 H 1 2.43 0.13 . 2 . . . . . . . . 5827 1 574 . 1 1 59 59 TRP C C 13 173.75 0.25 . 1 . . . . . . . . 5827 1 575 . 1 1 59 59 TRP CA C 13 57.29 0.42 . 1 . . . . . . . . 5827 1 576 . 1 1 59 59 TRP CB C 13 30.03 0.42 . 1 . . . . . . . . 5827 1 577 . 1 1 59 59 TRP N N 15 129.41 0.19 . 1 . . . . . . . . 5827 1 578 . 1 1 60 60 LYS H H 1 8.18 0.04 . 1 . . . . . . . . 5827 1 579 . 1 1 60 60 LYS HA H 1 4.39 0.13 . 1 . . . . . . . . 5827 1 580 . 1 1 60 60 LYS HB2 H 1 2.05 0.13 . 4 . . . . . . . . 5827 1 581 . 1 1 60 60 LYS HG2 H 1 1.64 0.13 . 4 . . . . . . . . 5827 1 582 . 1 1 60 60 LYS HD2 H 1 2.05 0.13 . 4 . . . . . . . . 5827 1 583 . 1 1 60 60 LYS HE2 H 1 2.37 0.13 . 4 . . . . . . . . 5827 1 584 . 1 1 60 60 LYS C C 13 174.88 0.25 . 1 . . . . . . . . 5827 1 585 . 1 1 60 60 LYS CA C 13 55.14 0.42 . 1 . . . . . . . . 5827 1 586 . 1 1 60 60 LYS CB C 13 33.95 0.42 . 1 . . . . . . . . 5827 1 587 . 1 1 60 60 LYS CG C 13 23.45 0.42 . 1 . . . . . . . . 5827 1 588 . 1 1 60 60 LYS CD C 13 29.71 0.42 . 1 . . . . . . . . 5827 1 589 . 1 1 60 60 LYS CE C 13 42.07 0.42 . 1 . . . . . . . . 5827 1 590 . 1 1 60 60 LYS N N 15 119.84 0.19 . 1 . . . . . . . . 5827 1 591 . 1 1 61 61 GLU H H 1 10.67 0.04 . 1 . . . . . . . . 5827 1 592 . 1 1 61 61 GLU HA H 1 3.88 0.13 . 1 . . . . . . . . 5827 1 593 . 1 1 61 61 GLU HB2 H 1 2.20 0.13 . 4 . . . . . . . . 5827 1 594 . 1 1 61 61 GLU HG2 H 1 2.36 0.13 . 4 . . . . . . . . 5827 1 595 . 1 1 61 61 GLU C C 13 178.04 0.25 . 1 . . . . . . . . 5827 1 596 . 1 1 61 61 GLU CA C 13 63.96 0.42 . 1 . . . . . . . . 5827 1 597 . 1 1 61 61 GLU CB C 13 28.99 0.42 . 1 . . . . . . . . 5827 1 598 . 1 1 61 61 GLU CG C 13 37.99 0.42 . 1 . . . . . . . . 5827 1 599 . 1 1 61 61 GLU N N 15 122.98 0.19 . 1 . . . . . . . . 5827 1 600 . 1 1 62 62 GLU H H 1 9.69 0.04 . 1 . . . . . . . . 5827 1 601 . 1 1 62 62 GLU HA H 1 4.03 0.13 . 1 . . . . . . . . 5827 1 602 . 1 1 62 62 GLU HB2 H 1 2.07 0.13 . 4 . . . . . . . . 5827 1 603 . 1 1 62 62 GLU HG2 H 1 2.40 0.13 . 4 . . . . . . . . 5827 1 604 . 1 1 62 62 GLU C C 13 179.79 0.25 . 1 . . . . . . . . 5827 1 605 . 1 1 62 62 GLU CA C 13 61.10 0.42 . 1 . . . . . . . . 5827 1 606 . 1 1 62 62 GLU CB C 13 29.77 0.42 . 1 . . . . . . . . 5827 1 607 . 1 1 62 62 GLU CG C 13 36.90 0.42 . 1 . . . . . . . . 5827 1 608 . 1 1 62 62 GLU N N 15 114.53 0.19 . 1 . . . . . . . . 5827 1 609 . 1 1 63 63 THR H H 1 7.20 0.04 . 1 . . . . . . . . 5827 1 610 . 1 1 63 63 THR HA H 1 4.22 0.13 . 1 . . . . . . . . 5827 1 611 . 1 1 63 63 THR HB H 1 4.48 0.13 . 1 . . . . . . . . 5827 1 612 . 1 1 63 63 THR HG21 H 1 1.33 0.04 . 1 . . . . . . . . 5827 1 613 . 1 1 63 63 THR HG22 H 1 1.33 0.04 . 1 . . . . . . . . 5827 1 614 . 1 1 63 63 THR HG23 H 1 1.33 0.04 . 1 . . . . . . . . 5827 1 615 . 1 1 63 63 THR C C 13 177.61 0.25 . 1 . . . . . . . . 5827 1 616 . 1 1 63 63 THR CA C 13 63.17 0.42 . 1 . . . . . . . . 5827 1 617 . 1 1 63 63 THR CB C 13 68.93 0.42 . 1 . . . . . . . . 5827 1 618 . 1 1 63 63 THR CG2 C 13 22.26 0.16 . 1 . . . . . . . . 5827 1 619 . 1 1 63 63 THR N N 15 108.72 0.19 . 1 . . . . . . . . 5827 1 620 . 1 1 64 64 LEU H H 1 8.86 0.04 . 1 . . . . . . . . 5827 1 621 . 1 1 64 64 LEU HA H 1 4.30 0.13 . 1 . . . . . . . . 5827 1 622 . 1 1 64 64 LEU HB2 H 1 2.01 0.13 . 1 . . . . . . . . 5827 1 623 . 1 1 64 64 LEU HG H 1 1.23 0.13 . 1 . . . . . . . . 5827 1 624 . 1 1 64 64 LEU HD11 H 1 0.40 0.04 . 1 . . . . . . . . 5827 1 625 . 1 1 64 64 LEU HD12 H 1 0.40 0.04 . 1 . . . . . . . . 5827 1 626 . 1 1 64 64 LEU HD13 H 1 0.40 0.04 . 1 . . . . . . . . 5827 1 627 . 1 1 64 64 LEU HD21 H 1 0.68 0.04 . 1 . . . . . . . . 5827 1 628 . 1 1 64 64 LEU HD22 H 1 0.68 0.04 . 1 . . . . . . . . 5827 1 629 . 1 1 64 64 LEU HD23 H 1 0.68 0.04 . 1 . . . . . . . . 5827 1 630 . 1 1 64 64 LEU C C 13 178.90 0.25 . 1 . . . . . . . . 5827 1 631 . 1 1 64 64 LEU CA C 13 58.58 0.42 . 1 . . . . . . . . 5827 1 632 . 1 1 64 64 LEU CB C 13 42.78 0.42 . 1 . . . . . . . . 5827 1 633 . 1 1 64 64 LEU CD1 C 13 27.52 0.16 . 1 . . . . . . . . 5827 1 634 . 1 1 64 64 LEU CD2 C 13 24.82 0.16 . 1 . . . . . . . . 5827 1 635 . 1 1 64 64 LEU N N 15 123.02 0.19 . 1 . . . . . . . . 5827 1 636 . 1 1 65 65 MET H H 1 8.52 0.04 . 1 . . . . . . . . 5827 1 637 . 1 1 65 65 MET HA H 1 3.94 0.13 . 1 . . . . . . . . 5827 1 638 . 1 1 65 65 MET HB2 H 1 2.31 0.13 . 2 . . . . . . . . 5827 1 639 . 1 1 65 65 MET HB3 H 1 1.97 0.13 . 2 . . . . . . . . 5827 1 640 . 1 1 65 65 MET HG2 H 1 2.66 0.13 . 2 . . . . . . . . 5827 1 641 . 1 1 65 65 MET HG3 H 1 2.56 0.13 . 2 . . . . . . . . 5827 1 642 . 1 1 65 65 MET HE1 H 1 2.12 0.04 . 1 . . . . . . . . 5827 1 643 . 1 1 65 65 MET HE2 H 1 2.12 0.04 . 1 . . . . . . . . 5827 1 644 . 1 1 65 65 MET HE3 H 1 2.12 0.04 . 1 . . . . . . . . 5827 1 645 . 1 1 65 65 MET C C 13 177.93 0.25 . 1 . . . . . . . . 5827 1 646 . 1 1 65 65 MET CA C 13 58.28 0.42 . 1 . . . . . . . . 5827 1 647 . 1 1 65 65 MET CB C 13 31.64 0.42 . 1 . . . . . . . . 5827 1 648 . 1 1 65 65 MET CG C 13 32.53 0.42 . 1 . . . . . . . . 5827 1 649 . 1 1 65 65 MET CE C 13 16.93 0.16 . 1 . . . . . . . . 5827 1 650 . 1 1 65 65 MET N N 15 118.37 0.19 . 1 . . . . . . . . 5827 1 651 . 1 1 66 66 GLU H H 1 6.72 0.04 . 1 . . . . . . . . 5827 1 652 . 1 1 66 66 GLU HA H 1 4.02 0.13 . 1 . . . . . . . . 5827 1 653 . 1 1 66 66 GLU HB2 H 1 1.59 0.13 . 4 . . . . . . . . 5827 1 654 . 1 1 66 66 GLU HB3 H 1 1.73 0.13 . 4 . . . . . . . . 5827 1 655 . 1 1 66 66 GLU HG2 H 1 1.97 0.13 . 4 . . . . . . . . 5827 1 656 . 1 1 66 66 GLU HG3 H 1 2.29 0.13 . 4 . . . . . . . . 5827 1 657 . 1 1 66 66 GLU C C 13 179.11 0.25 . 1 . . . . . . . . 5827 1 658 . 1 1 66 66 GLU CA C 13 58.51 0.42 . 1 . . . . . . . . 5827 1 659 . 1 1 66 66 GLU CB C 13 30.06 0.42 . 1 . . . . . . . . 5827 1 660 . 1 1 66 66 GLU CG C 13 36.11 0.42 . 1 . . . . . . . . 5827 1 661 . 1 1 66 66 GLU N N 15 117.44 0.19 . 1 . . . . . . . . 5827 1 662 . 1 1 67 67 TYR H H 1 8.21 0.04 . 1 . . . . . . . . 5827 1 663 . 1 1 67 67 TYR HA H 1 3.61 0.13 . 1 . . . . . . . . 5827 1 664 . 1 1 67 67 TYR HB2 H 1 3.33 0.13 . 2 . . . . . . . . 5827 1 665 . 1 1 67 67 TYR HB3 H 1 2.65 0.13 . 2 . . . . . . . . 5827 1 666 . 1 1 67 67 TYR C C 13 176.47 0.25 . 1 . . . . . . . . 5827 1 667 . 1 1 67 67 TYR CA C 13 60.34 0.42 . 1 . . . . . . . . 5827 1 668 . 1 1 67 67 TYR CB C 13 40.44 0.42 . 1 . . . . . . . . 5827 1 669 . 1 1 67 67 TYR N N 15 120.28 0.19 . 1 . . . . . . . . 5827 1 670 . 1 1 68 68 LEU H H 1 8.29 0.04 . 1 . . . . . . . . 5827 1 671 . 1 1 68 68 LEU HA H 1 3.07 0.13 . 1 . . . . . . . . 5827 1 672 . 1 1 68 68 LEU HB2 H 1 1.65 0.13 . 1 . . . . . . . . 5827 1 673 . 1 1 68 68 LEU HG H 1 1.92 0.13 . 1 . . . . . . . . 5827 1 674 . 1 1 68 68 LEU HD11 H 1 1.01 0.04 . 1 . . . . . . . . 5827 1 675 . 1 1 68 68 LEU HD12 H 1 1.01 0.04 . 1 . . . . . . . . 5827 1 676 . 1 1 68 68 LEU HD13 H 1 1.01 0.04 . 1 . . . . . . . . 5827 1 677 . 1 1 68 68 LEU HD21 H 1 0.27 0.04 . 1 . . . . . . . . 5827 1 678 . 1 1 68 68 LEU HD22 H 1 0.27 0.04 . 1 . . . . . . . . 5827 1 679 . 1 1 68 68 LEU HD23 H 1 0.27 0.04 . 1 . . . . . . . . 5827 1 680 . 1 1 68 68 LEU C C 13 177.00 0.25 . 1 . . . . . . . . 5827 1 681 . 1 1 68 68 LEU CA C 13 55.69 0.42 . 1 . . . . . . . . 5827 1 682 . 1 1 68 68 LEU CB C 13 41.46 0.42 . 1 . . . . . . . . 5827 1 683 . 1 1 68 68 LEU CG C 13 27.03 0.42 . 1 . . . . . . . . 5827 1 684 . 1 1 68 68 LEU CD1 C 13 26.19 0.16 . 1 . . . . . . . . 5827 1 685 . 1 1 68 68 LEU CD2 C 13 22.09 0.16 . 1 . . . . . . . . 5827 1 686 . 1 1 68 68 LEU N N 15 109.64 0.19 . 1 . . . . . . . . 5827 1 687 . 1 1 69 69 GLU H H 1 6.88 0.04 . 1 . . . . . . . . 5827 1 688 . 1 1 69 69 GLU HA H 1 3.90 0.13 . 1 . . . . . . . . 5827 1 689 . 1 1 69 69 GLU HB2 H 1 2.05 0.13 . 4 . . . . . . . . 5827 1 690 . 1 1 69 69 GLU HG2 H 1 2.15 0.13 . 4 . . . . . . . . 5827 1 691 . 1 1 69 69 GLU C C 13 176.21 0.25 . 1 . . . . . . . . 5827 1 692 . 1 1 69 69 GLU CA C 13 58.82 0.42 . 1 . . . . . . . . 5827 1 693 . 1 1 69 69 GLU CB C 13 29.82 0.42 . 1 . . . . . . . . 5827 1 694 . 1 1 69 69 GLU N N 15 119.18 0.19 . 1 . . . . . . . . 5827 1 695 . 1 1 70 70 ASN H H 1 6.19 0.04 . 1 . . . . . . . . 5827 1 696 . 1 1 70 70 ASN CA C 13 51.81 0.42 . 1 . . . . . . . . 5827 1 697 . 1 1 70 70 ASN CB C 13 37.32 0.42 . 1 . . . . . . . . 5827 1 698 . 1 1 70 70 ASN N N 15 105.72 0.19 . 1 . . . . . . . . 5827 1 699 . 1 1 71 71 PRO HA H 1 3.57 0.04 . 1 . . . . . . . . 5827 1 700 . 1 1 71 71 PRO HB2 H 1 0.92 0.13 . 2 . . . . . . . . 5827 1 701 . 1 1 71 71 PRO HG2 H 1 0.68 0.13 . 2 . . . . . . . . 5827 1 702 . 1 1 71 71 PRO C C 13 176.80 0.25 . 1 . . . . . . . . 5827 1 703 . 1 1 71 71 PRO CA C 13 66.03 0.42 . 1 . . . . . . . . 5827 1 704 . 1 1 71 71 PRO CB C 13 30.33 0.42 . 1 . . . . . . . . 5827 1 705 . 1 1 71 71 PRO CG C 13 26.88 0.42 . 1 . . . . . . . . 5827 1 706 . 1 1 71 71 PRO CD C 13 49.25 0.42 . 1 . . . . . . . . 5827 1 707 . 1 1 72 72 LYS H H 1 7.64 0.04 . 1 . . . . . . . . 5827 1 708 . 1 1 72 72 LYS HA H 1 3.74 0.13 . 1 . . . . . . . . 5827 1 709 . 1 1 72 72 LYS HB2 H 1 1.63 0.13 . 4 . . . . . . . . 5827 1 710 . 1 1 72 72 LYS HG2 H 1 1.12 0.13 . 4 . . . . . . . . 5827 1 711 . 1 1 72 72 LYS HD2 H 1 1.45 0.13 . 4 . . . . . . . . 5827 1 712 . 1 1 72 72 LYS HE2 H 1 2.77 0.13 . 4 . . . . . . . . 5827 1 713 . 1 1 72 72 LYS C C 13 177.28 0.25 . 1 . . . . . . . . 5827 1 714 . 1 1 72 72 LYS CA C 13 57.73 0.42 . 1 . . . . . . . . 5827 1 715 . 1 1 72 72 LYS CB C 13 31.83 0.42 . 1 . . . . . . . . 5827 1 716 . 1 1 72 72 LYS CG C 13 24.55 0.42 . 1 . . . . . . . . 5827 1 717 . 1 1 72 72 LYS CD C 13 29.55 0.42 . 1 . . . . . . . . 5827 1 718 . 1 1 72 72 LYS CE C 13 41.75 0.42 . 1 . . . . . . . . 5827 1 719 . 1 1 72 72 LYS N N 15 113.59 0.19 . 1 . . . . . . . . 5827 1 720 . 1 1 73 73 LYS H H 1 6.97 0.04 . 1 . . . . . . . . 5827 1 721 . 1 1 73 73 LYS HA H 1 3.90 0.13 . 1 . . . . . . . . 5827 1 722 . 1 1 73 73 LYS HB2 H 1 1.55 0.13 . 4 . . . . . . . . 5827 1 723 . 1 1 73 73 LYS HG2 H 1 1.27 0.13 . 4 . . . . . . . . 5827 1 724 . 1 1 73 73 LYS HD2 H 1 1.54 0.13 . 4 . . . . . . . . 5827 1 725 . 1 1 73 73 LYS HE2 H 1 2.88 0.13 . 4 . . . . . . . . 5827 1 726 . 1 1 73 73 LYS C C 13 177.24 0.25 . 1 . . . . . . . . 5827 1 727 . 1 1 73 73 LYS CA C 13 57.68 0.42 . 1 . . . . . . . . 5827 1 728 . 1 1 73 73 LYS CB C 13 33.19 0.42 . 1 . . . . . . . . 5827 1 729 . 1 1 73 73 LYS CG C 13 25.02 0.42 . 1 . . . . . . . . 5827 1 730 . 1 1 73 73 LYS CD C 13 29.56 0.42 . 1 . . . . . . . . 5827 1 731 . 1 1 73 73 LYS CE C 13 42.06 0.42 . 1 . . . . . . . . 5827 1 732 . 1 1 73 73 LYS N N 15 118.85 0.19 . 1 . . . . . . . . 5827 1 733 . 1 1 74 74 TYR H H 1 7.30 0.04 . 1 . . . . . . . . 5827 1 734 . 1 1 74 74 TYR HA H 1 4.35 0.13 . 1 . . . . . . . . 5827 1 735 . 1 1 74 74 TYR HB2 H 1 3.16 0.13 . 2 . . . . . . . . 5827 1 736 . 1 1 74 74 TYR HB3 H 1 3.06 0.13 . 2 . . . . . . . . 5827 1 737 . 1 1 74 74 TYR C C 13 175.84 0.25 . 1 . . . . . . . . 5827 1 738 . 1 1 74 74 TYR CA C 13 60.85 0.42 . 1 . . . . . . . . 5827 1 739 . 1 1 74 74 TYR CB C 13 39.85 0.42 . 1 . . . . . . . . 5827 1 740 . 1 1 74 74 TYR N N 15 118.90 0.19 . 1 . . . . . . . . 5827 1 741 . 1 1 75 75 ILE H H 1 8.29 0.04 . 1 . . . . . . . . 5827 1 742 . 1 1 75 75 ILE HG21 H 1 0.61 0.04 . 1 . . . . . . . . 5827 1 743 . 1 1 75 75 ILE HG22 H 1 0.61 0.04 . 1 . . . . . . . . 5827 1 744 . 1 1 75 75 ILE HG23 H 1 0.61 0.04 . 1 . . . . . . . . 5827 1 745 . 1 1 75 75 ILE HD11 H 1 0.98 0.04 . 1 . . . . . . . . 5827 1 746 . 1 1 75 75 ILE HD12 H 1 0.98 0.04 . 1 . . . . . . . . 5827 1 747 . 1 1 75 75 ILE HD13 H 1 0.98 0.04 . 1 . . . . . . . . 5827 1 748 . 1 1 75 75 ILE CA C 13 58.81 0.42 . 1 . . . . . . . . 5827 1 749 . 1 1 75 75 ILE CB C 13 37.57 0.42 . 1 . . . . . . . . 5827 1 750 . 1 1 75 75 ILE CG1 C 13 27.71 0.42 . 1 . . . . . . . . 5827 1 751 . 1 1 75 75 ILE CG2 C 13 18.41 0.16 . 1 . . . . . . . . 5827 1 752 . 1 1 75 75 ILE CD1 C 13 12.67 0.16 . 1 . . . . . . . . 5827 1 753 . 1 1 75 75 ILE N N 15 114.08 0.19 . 1 . . . . . . . . 5827 1 754 . 1 1 76 76 PRO HA H 1 4.45 0.04 . 1 . . . . . . . . 5827 1 755 . 1 1 76 76 PRO HB2 H 1 2.15 0.13 . 4 . . . . . . . . 5827 1 756 . 1 1 76 76 PRO HB3 H 1 1.67 0.13 . 4 . . . . . . . . 5827 1 757 . 1 1 76 76 PRO HG2 H 1 1.87 0.13 . 4 . . . . . . . . 5827 1 758 . 1 1 76 76 PRO HD2 H 1 3.13 0.13 . 4 . . . . . . . . 5827 1 759 . 1 1 76 76 PRO C C 13 178.77 0.25 . 1 . . . . . . . . 5827 1 760 . 1 1 76 76 PRO CA C 13 64.24 0.42 . 1 . . . . . . . . 5827 1 761 . 1 1 76 76 PRO CB C 13 31.29 0.42 . 1 . . . . . . . . 5827 1 762 . 1 1 76 76 PRO CG C 13 27.51 0.42 . 1 . . . . . . . . 5827 1 763 . 1 1 76 76 PRO CD C 13 49.56 0.42 . 1 . . . . . . . . 5827 1 764 . 1 1 77 77 GLY H H 1 8.65 0.04 . 1 . . . . . . . . 5827 1 765 . 1 1 77 77 GLY HA2 H 1 3.57 0.13 . 2 . . . . . . . . 5827 1 766 . 1 1 77 77 GLY HA3 H 1 4.17 0.13 . 2 . . . . . . . . 5827 1 767 . 1 1 77 77 GLY C C 13 175.55 0.25 . 1 . . . . . . . . 5827 1 768 . 1 1 77 77 GLY CA C 13 44.54 0.42 . 1 . . . . . . . . 5827 1 769 . 1 1 77 77 GLY N N 15 111.27 0.19 . 1 . . . . . . . . 5827 1 770 . 1 1 78 78 THR H H 1 8.15 0.04 . 1 . . . . . . . . 5827 1 771 . 1 1 78 78 THR HA H 1 4.49 0.13 . 1 . . . . . . . . 5827 1 772 . 1 1 78 78 THR HB H 1 4.22 0.13 . 1 . . . . . . . . 5827 1 773 . 1 1 78 78 THR HG21 H 1 0.73 0.04 . 1 . . . . . . . . 5827 1 774 . 1 1 78 78 THR HG22 H 1 0.73 0.04 . 1 . . . . . . . . 5827 1 775 . 1 1 78 78 THR HG23 H 1 0.73 0.04 . 1 . . . . . . . . 5827 1 776 . 1 1 78 78 THR C C 13 172.56 0.25 . 1 . . . . . . . . 5827 1 777 . 1 1 78 78 THR CA C 13 61.40 0.42 . 1 . . . . . . . . 5827 1 778 . 1 1 78 78 THR CB C 13 68.38 0.42 . 1 . . . . . . . . 5827 1 779 . 1 1 78 78 THR CG2 C 13 19.15 0.16 . 1 . . . . . . . . 5827 1 780 . 1 1 78 78 THR N N 15 115.02 0.19 . 1 . . . . . . . . 5827 1 781 . 1 1 79 79 LYS H H 1 7.92 0.04 . 1 . . . . . . . . 5827 1 782 . 1 1 79 79 LYS HA H 1 4.59 0.13 . 1 . . . . . . . . 5827 1 783 . 1 1 79 79 LYS HB2 H 1 2.27 0.13 . 4 . . . . . . . . 5827 1 784 . 1 1 79 79 LYS HG2 H 1 1.64 0.13 . 4 . . . . . . . . 5827 1 785 . 1 1 79 79 LYS HD2 H 1 1.87 0.13 . 4 . . . . . . . . 5827 1 786 . 1 1 79 79 LYS HE2 H 1 3.43 0.13 . 4 . . . . . . . . 5827 1 787 . 1 1 79 79 LYS C C 13 175.54 0.25 . 1 . . . . . . . . 5827 1 788 . 1 1 79 79 LYS CA C 13 55.45 0.42 . 1 . . . . . . . . 5827 1 789 . 1 1 79 79 LYS CB C 13 32.89 0.42 . 1 . . . . . . . . 5827 1 790 . 1 1 79 79 LYS CG C 13 24.86 0.42 . 1 . . . . . . . . 5827 1 791 . 1 1 79 79 LYS CD C 13 29.87 0.42 . 1 . . . . . . . . 5827 1 792 . 1 1 79 79 LYS CE C 13 42.84 0.42 . 1 . . . . . . . . 5827 1 793 . 1 1 79 79 LYS N N 15 123.06 0.19 . 1 . . . . . . . . 5827 1 794 . 1 1 80 80 MET H H 1 7.07 0.04 . 1 . . . . . . . . 5827 1 795 . 1 1 80 80 MET HA H 1 3.03 0.13 . 1 . . . . . . . . 5827 1 796 . 1 1 80 80 MET HB2 H 1 -2.56 0.13 . 4 . . . . . . . . 5827 1 797 . 1 1 80 80 MET HG2 H 1 -1.86 0.13 . 4 . . . . . . . . 5827 1 798 . 1 1 80 80 MET HG3 H 1 -3.72 0.13 . 4 . . . . . . . . 5827 1 799 . 1 1 80 80 MET HE1 H 1 -2.52 0.04 . 1 . . . . . . . . 5827 1 800 . 1 1 80 80 MET HE2 H 1 -2.52 0.04 . 1 . . . . . . . . 5827 1 801 . 1 1 80 80 MET HE3 H 1 -2.52 0.04 . 1 . . . . . . . . 5827 1 802 . 1 1 80 80 MET C C 13 171.57 0.25 . 1 . . . . . . . . 5827 1 803 . 1 1 80 80 MET CA C 13 55.48 0.42 . 1 . . . . . . . . 5827 1 804 . 1 1 80 80 MET CB C 13 27.22 0.42 . 1 . . . . . . . . 5827 1 805 . 1 1 80 80 MET CG C 13 27.44 0.42 . 1 . . . . . . . . 5827 1 806 . 1 1 80 80 MET CE C 13 15.55 0.16 . 1 . . . . . . . . 5827 1 807 . 1 1 80 80 MET N N 15 123.33 0.19 . 1 . . . . . . . . 5827 1 808 . 1 1 81 81 ILE H H 1 7.85 0.04 . 1 . . . . . . . . 5827 1 809 . 1 1 81 81 ILE HA H 1 3.52 0.13 . 1 . . . . . . . . 5827 1 810 . 1 1 81 81 ILE HB H 1 2.02 0.13 . 1 . . . . . . . . 5827 1 811 . 1 1 81 81 ILE HG12 H 1 1.22 0.13 . 1 . . . . . . . . 5827 1 812 . 1 1 81 81 ILE HG21 H 1 0.76 0.04 . 1 . . . . . . . . 5827 1 813 . 1 1 81 81 ILE HG22 H 1 0.76 0.04 . 1 . . . . . . . . 5827 1 814 . 1 1 81 81 ILE HG23 H 1 0.76 0.04 . 1 . . . . . . . . 5827 1 815 . 1 1 81 81 ILE HD11 H 1 0.68 0.04 . 1 . . . . . . . . 5827 1 816 . 1 1 81 81 ILE HD12 H 1 0.68 0.04 . 1 . . . . . . . . 5827 1 817 . 1 1 81 81 ILE HD13 H 1 0.68 0.04 . 1 . . . . . . . . 5827 1 818 . 1 1 81 81 ILE C C 13 173.30 0.25 . 1 . . . . . . . . 5827 1 819 . 1 1 81 81 ILE CA C 13 59.57 0.42 . 1 . . . . . . . . 5827 1 820 . 1 1 81 81 ILE CB C 13 34.73 0.42 . 1 . . . . . . . . 5827 1 821 . 1 1 81 81 ILE CG1 C 13 26.20 0.42 . 1 . . . . . . . . 5827 1 822 . 1 1 81 81 ILE CG2 C 13 17.37 0.16 . 1 . . . . . . . . 5827 1 823 . 1 1 81 81 ILE CD1 C 13 10.91 0.16 . 1 . . . . . . . . 5827 1 824 . 1 1 81 81 ILE N N 15 129.99 0.19 . 1 . . . . . . . . 5827 1 825 . 1 1 82 82 PHE H H 1 6.51 0.04 . 1 . . . . . . . . 5827 1 826 . 1 1 82 82 PHE HA H 1 4.18 0.13 . 1 . . . . . . . . 5827 1 827 . 1 1 82 82 PHE HB2 H 1 2.10 0.13 . 2 . . . . . . . . 5827 1 828 . 1 1 82 82 PHE HB3 H 1 0.49 0.13 . 2 . . . . . . . . 5827 1 829 . 1 1 82 82 PHE C C 13 174.16 0.25 . 1 . . . . . . . . 5827 1 830 . 1 1 82 82 PHE CA C 13 57.46 0.42 . 1 . . . . . . . . 5827 1 831 . 1 1 82 82 PHE CB C 13 40.92 0.42 . 1 . . . . . . . . 5827 1 832 . 1 1 82 82 PHE N N 15 123.39 0.19 . 1 . . . . . . . . 5827 1 833 . 1 1 83 83 ALA H H 1 8.19 0.04 . 1 . . . . . . . . 5827 1 834 . 1 1 83 83 ALA HB1 H 1 1.44 0.04 . 1 . . . . . . . . 5827 1 835 . 1 1 83 83 ALA HB2 H 1 1.44 0.04 . 1 . . . . . . . . 5827 1 836 . 1 1 83 83 ALA HB3 H 1 1.44 0.04 . 1 . . . . . . . . 5827 1 837 . 1 1 83 83 ALA CA C 13 54.64 0.42 . 1 . . . . . . . . 5827 1 838 . 1 1 83 83 ALA CB C 13 18.89 0.16 . 1 . . . . . . . . 5827 1 839 . 1 1 83 83 ALA N N 15 129.64 0.19 . 1 . . . . . . . . 5827 1 840 . 1 1 84 84 GLY H H 1 4.67 0.04 . 1 . . . . . . . . 5827 1 841 . 1 1 84 84 GLY HA2 H 1 4.21 0.13 . 2 . . . . . . . . 5827 1 842 . 1 1 84 84 GLY HA3 H 1 2.93 0.13 . 2 . . . . . . . . 5827 1 843 . 1 1 84 84 GLY C C 13 172.43 0.25 . 1 . . . . . . . . 5827 1 844 . 1 1 84 84 GLY CA C 13 42.98 0.42 . 1 . . . . . . . . 5827 1 845 . 1 1 84 84 GLY N N 15 100.38 0.19 . 1 . . . . . . . . 5827 1 846 . 1 1 85 85 ILE H H 1 8.44 0.04 . 1 . . . . . . . . 5827 1 847 . 1 1 85 85 ILE HA H 1 4.22 0.13 . 1 . . . . . . . . 5827 1 848 . 1 1 85 85 ILE HB H 1 1.65 0.13 . 1 . . . . . . . . 5827 1 849 . 1 1 85 85 ILE HG12 H 1 1.42 0.13 . 1 . . . . . . . . 5827 1 850 . 1 1 85 85 ILE HG21 H 1 1.05 0.04 . 1 . . . . . . . . 5827 1 851 . 1 1 85 85 ILE HG22 H 1 1.05 0.04 . 1 . . . . . . . . 5827 1 852 . 1 1 85 85 ILE HG23 H 1 1.05 0.04 . 1 . . . . . . . . 5827 1 853 . 1 1 85 85 ILE HD11 H 1 0.98 0.04 . 1 . . . . . . . . 5827 1 854 . 1 1 85 85 ILE HD12 H 1 0.98 0.04 . 1 . . . . . . . . 5827 1 855 . 1 1 85 85 ILE HD13 H 1 0.98 0.04 . 1 . . . . . . . . 5827 1 856 . 1 1 85 85 ILE C C 13 175.32 0.25 . 1 . . . . . . . . 5827 1 857 . 1 1 85 85 ILE CA C 13 59.59 0.42 . 1 . . . . . . . . 5827 1 858 . 1 1 85 85 ILE CB C 13 39.65 0.42 . 1 . . . . . . . . 5827 1 859 . 1 1 85 85 ILE CG1 C 13 27.19 0.42 . 1 . . . . . . . . 5827 1 860 . 1 1 85 85 ILE CG2 C 13 18.92 0.16 . 1 . . . . . . . . 5827 1 861 . 1 1 85 85 ILE CD1 C 13 14.28 0.16 . 1 . . . . . . . . 5827 1 862 . 1 1 85 85 ILE N N 15 121.44 0.19 . 1 . . . . . . . . 5827 1 863 . 1 1 86 86 LYS H H 1 8.67 0.04 . 1 . . . . . . . . 5827 1 864 . 1 1 86 86 LYS HA H 1 4.01 0.13 . 1 . . . . . . . . 5827 1 865 . 1 1 86 86 LYS HB2 H 1 1.76 0.13 . 4 . . . . . . . . 5827 1 866 . 1 1 86 86 LYS HG2 H 1 1.36 0.13 . 4 . . . . . . . . 5827 1 867 . 1 1 86 86 LYS HD2 H 1 1.54 0.13 . 4 . . . . . . . . 5827 1 868 . 1 1 86 86 LYS HE2 H 1 2.80 0.13 . 4 . . . . . . . . 5827 1 869 . 1 1 86 86 LYS C C 13 178.74 0.25 . 1 . . . . . . . . 5827 1 870 . 1 1 86 86 LYS CA C 13 58.62 0.42 . 1 . . . . . . . . 5827 1 871 . 1 1 86 86 LYS CB C 13 32.64 0.42 . 1 . . . . . . . . 5827 1 872 . 1 1 86 86 LYS CG C 13 24.86 0.42 . 1 . . . . . . . . 5827 1 873 . 1 1 86 86 LYS CD C 13 28.46 0.42 . 1 . . . . . . . . 5827 1 874 . 1 1 86 86 LYS CE C 13 42.22 0.42 . 1 . . . . . . . . 5827 1 875 . 1 1 86 86 LYS N N 15 127.51 0.19 . 1 . . . . . . . . 5827 1 876 . 1 1 87 87 LYS H H 1 8.39 0.04 . 1 . . . . . . . . 5827 1 877 . 1 1 87 87 LYS HA H 1 4.23 0.13 . 1 . . . . . . . . 5827 1 878 . 1 1 87 87 LYS HB2 H 1 1.75 0.13 . 4 . . . . . . . . 5827 1 879 . 1 1 87 87 LYS HG2 H 1 1.43 0.13 . 4 . . . . . . . . 5827 1 880 . 1 1 87 87 LYS HD2 H 1 1.65 0.13 . 4 . . . . . . . . 5827 1 881 . 1 1 87 87 LYS HE2 H 1 2.97 0.13 . 4 . . . . . . . . 5827 1 882 . 1 1 87 87 LYS C C 13 177.45 0.25 . 1 . . . . . . . . 5827 1 883 . 1 1 87 87 LYS CA C 13 57.26 0.42 . 1 . . . . . . . . 5827 1 884 . 1 1 87 87 LYS CB C 13 32.93 0.42 . 1 . . . . . . . . 5827 1 885 . 1 1 87 87 LYS CG C 13 25.96 0.42 . 1 . . . . . . . . 5827 1 886 . 1 1 87 87 LYS CD C 13 29.39 0.42 . 1 . . . . . . . . 5827 1 887 . 1 1 87 87 LYS CE C 13 42.06 0.42 . 1 . . . . . . . . 5827 1 888 . 1 1 87 87 LYS N N 15 120.38 0.19 . 1 . . . . . . . . 5827 1 889 . 1 1 88 88 LYS H H 1 9.06 0.04 . 1 . . . . . . . . 5827 1 890 . 1 1 88 88 LYS HA H 1 3.64 0.13 . 1 . . . . . . . . 5827 1 891 . 1 1 88 88 LYS HB2 H 1 1.85 0.13 . 4 . . . . . . . . 5827 1 892 . 1 1 88 88 LYS HB3 H 1 1.85 0.13 . 4 . . . . . . . . 5827 1 893 . 1 1 88 88 LYS HG2 H 1 1.30 0.13 . 4 . . . . . . . . 5827 1 894 . 1 1 88 88 LYS HD2 H 1 1.61 0.13 . 4 . . . . . . . . 5827 1 895 . 1 1 88 88 LYS HE2 H 1 2.85 0.13 . 4 . . . . . . . . 5827 1 896 . 1 1 88 88 LYS C C 13 178.32 0.25 . 1 . . . . . . . . 5827 1 897 . 1 1 88 88 LYS CA C 13 60.88 0.42 . 1 . . . . . . . . 5827 1 898 . 1 1 88 88 LYS CB C 13 32.93 0.42 . 1 . . . . . . . . 5827 1 899 . 1 1 88 88 LYS CG C 13 25.33 0.42 . 1 . . . . . . . . 5827 1 900 . 1 1 88 88 LYS CD C 13 29.70 0.42 . 1 . . . . . . . . 5827 1 901 . 1 1 88 88 LYS CE C 13 41.90 0.42 . 1 . . . . . . . . 5827 1 902 . 1 1 88 88 LYS N N 15 129.32 0.19 . 1 . . . . . . . . 5827 1 903 . 1 1 89 89 THR H H 1 8.31 0.04 . 1 . . . . . . . . 5827 1 904 . 1 1 89 89 THR HA H 1 3.98 0.13 . 1 . . . . . . . . 5827 1 905 . 1 1 89 89 THR HB H 1 4.13 0.13 . 1 . . . . . . . . 5827 1 906 . 1 1 89 89 THR HG21 H 1 1.28 0.04 . 1 . . . . . . . . 5827 1 907 . 1 1 89 89 THR HG22 H 1 1.28 0.04 . 1 . . . . . . . . 5827 1 908 . 1 1 89 89 THR HG23 H 1 1.28 0.04 . 1 . . . . . . . . 5827 1 909 . 1 1 89 89 THR C C 13 176.20 0.25 . 1 . . . . . . . . 5827 1 910 . 1 1 89 89 THR CA C 13 65.26 0.42 . 1 . . . . . . . . 5827 1 911 . 1 1 89 89 THR CB C 13 68.10 0.42 . 1 . . . . . . . . 5827 1 912 . 1 1 89 89 THR CG2 C 13 22.77 0.16 . 1 . . . . . . . . 5827 1 913 . 1 1 89 89 THR N N 15 109.91 0.19 . 1 . . . . . . . . 5827 1 914 . 1 1 90 90 GLU H H 1 6.34 0.04 . 1 . . . . . . . . 5827 1 915 . 1 1 90 90 GLU HA H 1 4.26 0.13 . 1 . . . . . . . . 5827 1 916 . 1 1 90 90 GLU HB2 H 1 1.98 0.13 . 4 . . . . . . . . 5827 1 917 . 1 1 90 90 GLU HG2 H 1 2.32 0.13 . 4 . . . . . . . . 5827 1 918 . 1 1 90 90 GLU C C 13 178.87 0.25 . 1 . . . . . . . . 5827 1 919 . 1 1 90 90 GLU CA C 13 58.81 0.42 . 1 . . . . . . . . 5827 1 920 . 1 1 90 90 GLU CB C 13 30.34 0.42 . 1 . . . . . . . . 5827 1 921 . 1 1 90 90 GLU CG C 13 37.22 0.16 . 1 . . . . . . . . 5827 1 922 . 1 1 90 90 GLU N N 15 119.17 0.19 . 1 . . . . . . . . 5827 1 923 . 1 1 91 91 ARG H H 1 7.49 0.04 . 1 . . . . . . . . 5827 1 924 . 1 1 91 91 ARG HA H 1 3.81 0.13 . 1 . . . . . . . . 5827 1 925 . 1 1 91 91 ARG HB2 H 1 2.10 0.13 . 4 . . . . . . . . 5827 1 926 . 1 1 91 91 ARG HB3 H 1 1.82 0.13 . 4 . . . . . . . . 5827 1 927 . 1 1 91 91 ARG HG2 H 1 1.98 0.13 . 4 . . . . . . . . 5827 1 928 . 1 1 91 91 ARG HG3 H 1 1.22 0.13 . 4 . . . . . . . . 5827 1 929 . 1 1 91 91 ARG HD2 H 1 3.24 0.13 . 4 . . . . . . . . 5827 1 930 . 1 1 91 91 ARG HD3 H 1 3.25 0.13 . 4 . . . . . . . . 5827 1 931 . 1 1 91 91 ARG C C 13 177.88 0.25 . 1 . . . . . . . . 5827 1 932 . 1 1 91 91 ARG CA C 13 61.87 0.42 . 1 . . . . . . . . 5827 1 933 . 1 1 91 91 ARG CB C 13 31.36 0.42 . 1 . . . . . . . . 5827 1 934 . 1 1 91 91 ARG CD C 13 44.25 0.42 . 4 . . . . . . . . 5827 1 935 . 1 1 91 91 ARG N N 15 117.48 0.19 . 1 . . . . . . . . 5827 1 936 . 1 1 92 92 GLU H H 1 8.60 0.04 . 1 . . . . . . . . 5827 1 937 . 1 1 92 92 GLU HA H 1 3.90 0.13 . 1 . . . . . . . . 5827 1 938 . 1 1 92 92 GLU HB2 H 1 2.28 0.13 . 4 . . . . . . . . 5827 1 939 . 1 1 92 92 GLU HB3 H 1 1.97 0.13 . 4 . . . . . . . . 5827 1 940 . 1 1 92 92 GLU HG2 H 1 2.52 0.13 . 4 . . . . . . . . 5827 1 941 . 1 1 92 92 GLU HG3 H 1 2.28 0.13 . 4 . . . . . . . . 5827 1 942 . 1 1 92 92 GLU C C 13 180.29 0.25 . 1 . . . . . . . . 5827 1 943 . 1 1 92 92 GLU CA C 13 60.10 0.42 . 1 . . . . . . . . 5827 1 944 . 1 1 92 92 GLU CB C 13 29.82 0.42 . 1 . . . . . . . . 5827 1 945 . 1 1 92 92 GLU CG C 13 37.37 0.42 . 1 . . . . . . . . 5827 1 946 . 1 1 92 92 GLU N N 15 117.94 0.19 . 1 . . . . . . . . 5827 1 947 . 1 1 93 93 ASP H H 1 8.44 0.04 . 1 . . . . . . . . 5827 1 948 . 1 1 93 93 ASP HB2 H 1 2.65 0.13 . 2 . . . . . . . . 5827 1 949 . 1 1 93 93 ASP C C 13 177.79 0.25 . 1 . . . . . . . . 5827 1 950 . 1 1 93 93 ASP CA C 13 58.52 0.42 . 1 . . . . . . . . 5827 1 951 . 1 1 93 93 ASP CB C 13 39.88 0.42 . 1 . . . . . . . . 5827 1 952 . 1 1 93 93 ASP N N 15 123.03 0.19 . 1 . . . . . . . . 5827 1 953 . 1 1 94 94 LEU H H 1 8.41 0.04 . 1 . . . . . . . . 5827 1 954 . 1 1 94 94 LEU HA H 1 4.25 0.13 . 1 . . . . . . . . 5827 1 955 . 1 1 94 94 LEU HB2 H 1 2.28 0.13 . 1 . . . . . . . . 5827 1 956 . 1 1 94 94 LEU HB3 H 1 1.80 0.13 . 1 . . . . . . . . 5827 1 957 . 1 1 94 94 LEU HD11 H 1 1.54 0.04 . 1 . . . . . . . . 5827 1 958 . 1 1 94 94 LEU HD12 H 1 1.54 0.04 . 1 . . . . . . . . 5827 1 959 . 1 1 94 94 LEU HD13 H 1 1.54 0.04 . 1 . . . . . . . . 5827 1 960 . 1 1 94 94 LEU HD21 H 1 1.46 0.04 . 1 . . . . . . . . 5827 1 961 . 1 1 94 94 LEU HD22 H 1 1.46 0.04 . 1 . . . . . . . . 5827 1 962 . 1 1 94 94 LEU HD23 H 1 1.46 0.04 . 1 . . . . . . . . 5827 1 963 . 1 1 94 94 LEU C C 13 178.67 0.25 . 1 . . . . . . . . 5827 1 964 . 1 1 94 94 LEU CA C 13 58.50 0.42 . 1 . . . . . . . . 5827 1 965 . 1 1 94 94 LEU CB C 13 42.17 0.42 . 1 . . . . . . . . 5827 1 966 . 1 1 94 94 LEU CG C 13 28.99 0.42 . 1 . . . . . . . . 5827 1 967 . 1 1 94 94 LEU CD1 C 13 28.48 0.16 . 1 . . . . . . . . 5827 1 968 . 1 1 94 94 LEU CD2 C 13 24.35 0.16 . 1 . . . . . . . . 5827 1 969 . 1 1 94 94 LEU N N 15 121.41 0.19 . 1 . . . . . . . . 5827 1 970 . 1 1 95 95 ILE H H 1 8.97 0.04 . 1 . . . . . . . . 5827 1 971 . 1 1 95 95 ILE HA H 1 3.69 0.13 . 1 . . . . . . . . 5827 1 972 . 1 1 95 95 ILE HB H 1 2.00 0.13 . 1 . . . . . . . . 5827 1 973 . 1 1 95 95 ILE HG12 H 1 1.15 0.13 . 1 . . . . . . . . 5827 1 974 . 1 1 95 95 ILE HG21 H 1 1.19 0.04 . 1 . . . . . . . . 5827 1 975 . 1 1 95 95 ILE HG22 H 1 1.19 0.04 . 1 . . . . . . . . 5827 1 976 . 1 1 95 95 ILE HG23 H 1 1.19 0.04 . 1 . . . . . . . . 5827 1 977 . 1 1 95 95 ILE HD11 H 1 0.96 0.04 . 1 . . . . . . . . 5827 1 978 . 1 1 95 95 ILE HD12 H 1 0.96 0.04 . 1 . . . . . . . . 5827 1 979 . 1 1 95 95 ILE HD13 H 1 0.96 0.04 . 1 . . . . . . . . 5827 1 980 . 1 1 95 95 ILE C C 13 176.54 0.25 . 1 . . . . . . . . 5827 1 981 . 1 1 95 95 ILE CA C 13 66.57 0.42 . 1 . . . . . . . . 5827 1 982 . 1 1 95 95 ILE CB C 13 37.83 0.42 . 1 . . . . . . . . 5827 1 983 . 1 1 95 95 ILE CG1 C 13 32.42 0.42 . 1 . . . . . . . . 5827 1 984 . 1 1 95 95 ILE CG2 C 13 18.39 0.16 . 1 . . . . . . . . 5827 1 985 . 1 1 95 95 ILE CD1 C 13 14.77 0.16 . 1 . . . . . . . . 5827 1 986 . 1 1 95 95 ILE N N 15 119.96 0.19 . 1 . . . . . . . . 5827 1 987 . 1 1 96 96 ALA H H 1 8.10 0.04 . 1 . . . . . . . . 5827 1 988 . 1 1 96 96 ALA HA H 1 4.07 0.13 . 1 . . . . . . . . 5827 1 989 . 1 1 96 96 ALA HB1 H 1 1.37 0.04 . 1 . . . . . . . . 5827 1 990 . 1 1 96 96 ALA HB2 H 1 1.37 0.04 . 1 . . . . . . . . 5827 1 991 . 1 1 96 96 ALA HB3 H 1 1.37 0.04 . 1 . . . . . . . . 5827 1 992 . 1 1 96 96 ALA C C 13 180.91 0.25 . 1 . . . . . . . . 5827 1 993 . 1 1 96 96 ALA CA C 13 55.22 0.42 . 1 . . . . . . . . 5827 1 994 . 1 1 96 96 ALA CB C 13 17.40 0.16 . 1 . . . . . . . . 5827 1 995 . 1 1 96 96 ALA N N 15 123.33 0.19 . 1 . . . . . . . . 5827 1 996 . 1 1 97 97 TYR H H 1 8.18 0.04 . 1 . . . . . . . . 5827 1 997 . 1 1 97 97 TYR HA H 1 4.21 0.13 . 1 . . . . . . . . 5827 1 998 . 1 1 97 97 TYR HB2 H 1 3.65 0.13 . 2 . . . . . . . . 5827 1 999 . 1 1 97 97 TYR HB3 H 1 3.07 0.13 . 2 . . . . . . . . 5827 1 1000 . 1 1 97 97 TYR C C 13 176.47 0.25 . 1 . . . . . . . . 5827 1 1001 . 1 1 97 97 TYR CA C 13 61.87 0.42 . 1 . . . . . . . . 5827 1 1002 . 1 1 97 97 TYR CB C 13 37.32 0.42 . 1 . . . . . . . . 5827 1 1003 . 1 1 97 97 TYR N N 15 118.38 0.19 . 1 . . . . . . . . 5827 1 1004 . 1 1 98 98 LEU H H 1 9.07 0.04 . 1 . . . . . . . . 5827 1 1005 . 1 1 98 98 LEU HA H 1 3.39 0.13 . 1 . . . . . . . . 5827 1 1006 . 1 1 98 98 LEU HB2 H 1 2.28 0.13 . 1 . . . . . . . . 5827 1 1007 . 1 1 98 98 LEU HG H 1 1.37 0.13 . 1 . . . . . . . . 5827 1 1008 . 1 1 98 98 LEU HD11 H 1 1.05 0.04 . 1 . . . . . . . . 5827 1 1009 . 1 1 98 98 LEU HD12 H 1 1.05 0.04 . 1 . . . . . . . . 5827 1 1010 . 1 1 98 98 LEU HD13 H 1 1.05 0.04 . 1 . . . . . . . . 5827 1 1011 . 1 1 98 98 LEU HD21 H 1 0.63 0.04 . 1 . . . . . . . . 5827 1 1012 . 1 1 98 98 LEU HD22 H 1 0.63 0.04 . 1 . . . . . . . . 5827 1 1013 . 1 1 98 98 LEU HD23 H 1 0.63 0.04 . 1 . . . . . . . . 5827 1 1014 . 1 1 98 98 LEU C C 13 179.37 0.25 . 1 . . . . . . . . 5827 1 1015 . 1 1 98 98 LEU CA C 13 57.80 0.42 . 1 . . . . . . . . 5827 1 1016 . 1 1 98 98 LEU CB C 13 42.00 0.42 . 1 . . . . . . . . 5827 1 1017 . 1 1 98 98 LEU CG C 13 26.21 0.42 . 1 . . . . . . . . 5827 1 1018 . 1 1 98 98 LEU CD1 C 13 25.92 0.16 . 1 . . . . . . . . 5827 1 1019 . 1 1 98 98 LEU CD2 C 13 23.00 0.16 . 1 . . . . . . . . 5827 1 1020 . 1 1 98 98 LEU N N 15 119.21 0.19 . 1 . . . . . . . . 5827 1 1021 . 1 1 99 99 LYS H H 1 9.01 0.04 . 1 . . . . . . . . 5827 1 1022 . 1 1 99 99 LYS HA H 1 2.64 0.13 . 1 . . . . . . . . 5827 1 1023 . 1 1 99 99 LYS HB2 H 1 1.54 0.13 . 4 . . . . . . . . 5827 1 1024 . 1 1 99 99 LYS HB3 H 1 1.25 0.13 . 4 . . . . . . . . 5827 1 1025 . 1 1 99 99 LYS HG2 H 1 0.74 0.13 . 4 . . . . . . . . 5827 1 1026 . 1 1 99 99 LYS HG3 H 1 0.29 0.13 . 4 . . . . . . . . 5827 1 1027 . 1 1 99 99 LYS C C 13 177.00 0.25 . 1 . . . . . . . . 5827 1 1028 . 1 1 99 99 LYS CA C 13 59.54 0.42 . 1 . . . . . . . . 5827 1 1029 . 1 1 99 99 LYS CB C 13 32.33 0.42 . 1 . . . . . . . . 5827 1 1030 . 1 1 99 99 LYS CG C 13 24.86 0.42 . 1 . . . . . . . . 5827 1 1031 . 1 1 99 99 LYS CD C 13 29.39 0.42 . 1 . . . . . . . . 5827 1 1032 . 1 1 99 99 LYS CE C 13 42.06 0.42 . 1 . . . . . . . . 5827 1 1033 . 1 1 99 99 LYS N N 15 123.93 0.19 . 1 . . . . . . . . 5827 1 1034 . 1 1 100 100 LYS H H 1 6.83 0.04 . 1 . . . . . . . . 5827 1 1035 . 1 1 100 100 LYS HA H 1 4.02 0.13 . 1 . . . . . . . . 5827 1 1036 . 1 1 100 100 LYS HB2 H 1 1.68 0.13 . 4 . . . . . . . . 5827 1 1037 . 1 1 100 100 LYS HG2 H 1 1.27 0.13 . 4 . . . . . . . . 5827 1 1038 . 1 1 100 100 LYS HD2 H 1 1.58 0.13 . 4 . . . . . . . . 5827 1 1039 . 1 1 100 100 LYS HE2 H 1 2.92 0.13 . 4 . . . . . . . . 5827 1 1040 . 1 1 100 100 LYS C C 13 178.60 0.25 . 1 . . . . . . . . 5827 1 1041 . 1 1 100 100 LYS CA C 13 58.02 0.42 . 1 . . . . . . . . 5827 1 1042 . 1 1 100 100 LYS CB C 13 33.40 0.42 . 1 . . . . . . . . 5827 1 1043 . 1 1 100 100 LYS CG C 13 24.70 0.42 . 1 . . . . . . . . 5827 1 1044 . 1 1 100 100 LYS CD C 13 29.56 0.42 . 1 . . . . . . . . 5827 1 1045 . 1 1 100 100 LYS CE C 13 42.07 0.42 . 1 . . . . . . . . 5827 1 1046 . 1 1 100 100 LYS N N 15 116.94 0.19 . 1 . . . . . . . . 5827 1 1047 . 1 1 101 101 ALA H H 1 8.55 0.04 . 1 . . . . . . . . 5827 1 1048 . 1 1 101 101 ALA HA H 1 3.79 0.13 . 1 . . . . . . . . 5827 1 1049 . 1 1 101 101 ALA HB1 H 1 0.49 0.04 . 1 . . . . . . . . 5827 1 1050 . 1 1 101 101 ALA HB2 H 1 0.49 0.04 . 1 . . . . . . . . 5827 1 1051 . 1 1 101 101 ALA HB3 H 1 0.49 0.04 . 1 . . . . . . . . 5827 1 1052 . 1 1 101 101 ALA C C 13 179.50 0.25 . 1 . . . . . . . . 5827 1 1053 . 1 1 101 101 ALA CA C 13 54.64 0.42 . 1 . . . . . . . . 5827 1 1054 . 1 1 101 101 ALA CB C 13 18.89 0.16 . 1 . . . . . . . . 5827 1 1055 . 1 1 101 101 ALA N N 15 119.26 0.19 . 1 . . . . . . . . 5827 1 1056 . 1 1 102 102 THR H H 1 7.90 0.04 . 1 . . . . . . . . 5827 1 1057 . 1 1 102 102 THR HA H 1 4.35 0.13 . 1 . . . . . . . . 5827 1 1058 . 1 1 102 102 THR HB H 1 4.86 0.13 . 1 . . . . . . . . 5827 1 1059 . 1 1 102 102 THR HG21 H 1 1.01 0.04 . 1 . . . . . . . . 5827 1 1060 . 1 1 102 102 THR HG22 H 1 1.01 0.04 . 1 . . . . . . . . 5827 1 1061 . 1 1 102 102 THR HG23 H 1 1.01 0.04 . 1 . . . . . . . . 5827 1 1062 . 1 1 102 102 THR C C 13 173.83 0.25 . 1 . . . . . . . . 5827 1 1063 . 1 1 102 102 THR CA C 13 62.40 0.42 . 1 . . . . . . . . 5827 1 1064 . 1 1 102 102 THR CB C 13 69.70 0.42 . 1 . . . . . . . . 5827 1 1065 . 1 1 102 102 THR CG2 C 13 22.32 0.16 . 1 . . . . . . . . 5827 1 1066 . 1 1 102 102 THR N N 15 102.18 0.19 . 1 . . . . . . . . 5827 1 1067 . 1 1 103 103 ASN H H 1 7.07 0.04 . 1 . . . . . . . . 5827 1 1068 . 1 1 103 103 ASN HA H 1 4.95 0.13 . 1 . . . . . . . . 5827 1 1069 . 1 1 103 103 ASN HB2 H 1 2.83 0.13 . 2 . . . . . . . . 5827 1 1070 . 1 1 103 103 ASN HB3 H 1 2.57 0.13 . 2 . . . . . . . . 5827 1 1071 . 1 1 103 103 ASN C C 13 173.59 0.25 . 1 . . . . . . . . 5827 1 1072 . 1 1 103 103 ASN CA C 13 52.87 0.42 . 1 . . . . . . . . 5827 1 1073 . 1 1 103 103 ASN CB C 13 40.90 0.42 . 1 . . . . . . . . 5827 1 1074 . 1 1 103 103 ASN N N 15 119.85 0.19 . 1 . . . . . . . . 5827 1 1075 . 1 1 104 104 GLU H H 1 7.25 0.04 . 1 . . . . . . . . 5827 1 1076 . 1 1 104 104 GLU CA C 13 57.47 0.42 . 1 . . . . . . . . 5827 1 1077 . 1 1 104 104 GLU CB C 13 31.35 0.42 . 1 . . . . . . . . 5827 1 1078 . 1 1 104 104 GLU N N 15 124.88 0.19 . 1 . . . . . . . . 5827 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 41 5827 1 1 40 5827 1 1 39 5827 1 1 38 5827 1 2 64 5827 1 2 63 5827 1 2 62 5827 1 2 61 5827 1 2 60 5827 1 2 59 5827 1 2 58 5827 1 2 57 5827 1 2 56 5827 1 3 77 5827 1 3 76 5827 1 3 75 5827 1 3 74 5827 1 4 130 5827 1 4 129 5827 1 4 128 5827 1 4 127 5827 1 5 141 5827 1 5 140 5827 1 5 139 5827 1 5 138 5827 1 6 230 5827 1 6 229 5827 1 6 228 5827 1 6 227 5827 1 7 255 5827 1 7 254 5827 1 7 253 5827 1 7 252 5827 1 8 277 5827 1 8 276 5827 1 8 275 5827 1 8 274 5827 1 8 273 5827 1 9 383 5827 1 9 382 5827 1 9 381 5827 1 10 395 5827 1 10 394 5827 1 10 393 5827 1 10 392 5827 1 11 441 5827 1 11 440 5827 1 11 439 5827 1 11 438 5827 1 12 520 5827 1 12 519 5827 1 12 518 5827 1 12 517 5827 1 13 583 5827 1 13 582 5827 1 13 581 5827 1 13 580 5827 1 14 594 5827 1 14 593 5827 1 15 603 5827 1 15 602 5827 1 16 656 5827 1 16 655 5827 1 16 654 5827 1 16 653 5827 1 17 690 5827 1 17 689 5827 1 18 712 5827 1 18 711 5827 1 18 710 5827 1 18 709 5827 1 19 725 5827 1 19 724 5827 1 19 723 5827 1 19 722 5827 1 20 758 5827 1 20 757 5827 1 20 756 5827 1 20 755 5827 1 21 786 5827 1 21 785 5827 1 21 784 5827 1 21 783 5827 1 22 798 5827 1 22 797 5827 1 22 796 5827 1 23 868 5827 1 23 867 5827 1 23 866 5827 1 23 865 5827 1 24 881 5827 1 24 880 5827 1 24 879 5827 1 24 878 5827 1 25 895 5827 1 25 894 5827 1 25 893 5827 1 25 892 5827 1 25 891 5827 1 26 917 5827 1 26 916 5827 1 27 934 5827 1 27 930 5827 1 27 929 5827 1 27 928 5827 1 27 927 5827 1 27 926 5827 1 27 925 5827 1 28 941 5827 1 28 940 5827 1 28 939 5827 1 28 938 5827 1 29 1026 5827 1 29 1025 5827 1 29 1024 5827 1 29 1023 5827 1 30 1039 5827 1 30 1038 5827 1 30 1037 5827 1 30 1036 5827 1 stop_ save_