data_4181 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4181 _Entry.Title ; The Solution Structure of Parsley [2Fe-2S] Ferredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-08-11 _Entry.Accession_date 1998-08-11 _Entry.Last_release_date 2000-07-08 _Entry.Original_release_date 2000-07-08 _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 Sang-Choul Im . . . 4181 2 Gaohua Liu . . . 4181 3 Claudio Luchinat . . . 4181 4 Geoffrey Sykes . A. . 4181 5 Ivano Bertini . . . 4181 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4181 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 570 4181 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 . . 2000-07-08 1998-08-13 original author . 4181 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4182 rubredoxin 4181 PDB 1PFD 'BMRB Entry Tracking System' 4181 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4181 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99089609 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Im, S-C., Liu, G., Luchinat, C., Sykes, A.G., and Bertini, I.,"The Solution Structure of Parsley [2Fe-2S] Ferredoxin," Eur. J. Biochem. 258, 465-477 (1998). ; _Citation.Title 'The Solution Structure of Parsley [2Fe-2S] Ferredoxin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European Journal Biochemistry' _Citation.Journal_volume 258 _Citation.Journal_issue . _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 465 _Citation.Page_last 477 _Citation.Year 1998 _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 Sang-Choul Im . . . 4181 1 2 Gaohua Liu . . . 4181 1 3 Claudio Luchinat . . . 4181 1 4 Geoffrey Sykes . A. . 4181 1 5 Ivano Bertini . . . 4181 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ferredoxin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ferredoxin _Assembly.Entry_ID 4181 _Assembly.ID 1 _Assembly.Name ferredoxin _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 yes _Assembly.Thiol_state 'other bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 1.7.7.2 _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 4181 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 'Fd I' 1 $Fd_I . . . native . . . . . 4181 1 2 2Fe2S 2 $FES . . . native . . . . . 4181 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Fd I' abbreviation 4181 1 ferredoxin system 4181 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Fd_I _Entity.Sf_category entity _Entity.Sf_framecode Fd_I _Entity.Entry_ID 4181 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ferredoxin _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 ; ATYNVKLITPDGEVEFKCDD DVYVLDQAEEEGIDIPYSCR ADSCSSCAGKVVSGSIDQSD QSFKDDEQMDAGYVLTCHAY PTSDVVIETHKEEEIV ; _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 96 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _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 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1PFD . "The Solution Structure Of High Plant Parsley [2fe-2s] Ferredoxin, Nmr, 18 Structures" . . . . . 100.00 96 97.92 97.92 3.68e-59 . . . . 4181 1 2 no PRF 0712213A . ferredoxin . . . . . 100.00 96 97.92 97.92 3.68e-59 . . . . 4181 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Fd I' abbreviation 4181 1 ferredoxin common 4181 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 4181 1 2 . THR . 4181 1 3 . TYR . 4181 1 4 . ASN . 4181 1 5 . VAL . 4181 1 6 . LYS . 4181 1 7 . LEU . 4181 1 8 . ILE . 4181 1 9 . THR . 4181 1 10 . PRO . 4181 1 11 . ASP . 4181 1 12 . GLY . 4181 1 13 . GLU . 4181 1 14 . VAL . 4181 1 15 . GLU . 4181 1 16 . PHE . 4181 1 17 . LYS . 4181 1 18 . CYS . 4181 1 19 . ASP . 4181 1 20 . ASP . 4181 1 21 . ASP . 4181 1 22 . VAL . 4181 1 23 . TYR . 4181 1 24 . VAL . 4181 1 25 . LEU . 4181 1 26 . ASP . 4181 1 27 . GLN . 4181 1 28 . ALA . 4181 1 29 . GLU . 4181 1 30 . GLU . 4181 1 31 . GLU . 4181 1 32 . GLY . 4181 1 33 . ILE . 4181 1 34 . ASP . 4181 1 35 . ILE . 4181 1 36 . PRO . 4181 1 37 . TYR . 4181 1 38 . SER . 4181 1 39 . CYS . 4181 1 40 . ARG . 4181 1 41 . ALA . 4181 1 42 . ASP . 4181 1 43 . SER . 4181 1 44 . CYS . 4181 1 45 . SER . 4181 1 46 . SER . 4181 1 47 . CYS . 4181 1 48 . ALA . 4181 1 49 . GLY . 4181 1 50 . LYS . 4181 1 51 . VAL . 4181 1 52 . VAL . 4181 1 53 . SER . 4181 1 54 . GLY . 4181 1 55 . SER . 4181 1 56 . ILE . 4181 1 57 . ASP . 4181 1 58 . GLN . 4181 1 59 . SER . 4181 1 60 . ASP . 4181 1 61 . GLN . 4181 1 62 . SER . 4181 1 63 . PHE . 4181 1 64 . LYS . 4181 1 65 . ASP . 4181 1 66 . ASP . 4181 1 67 . GLU . 4181 1 68 . GLN . 4181 1 69 . MET . 4181 1 70 . ASP . 4181 1 71 . ALA . 4181 1 72 . GLY . 4181 1 73 . TYR . 4181 1 74 . VAL . 4181 1 75 . LEU . 4181 1 76 . THR . 4181 1 77 . CYS . 4181 1 78 . HIS . 4181 1 79 . ALA . 4181 1 80 . TYR . 4181 1 81 . PRO . 4181 1 82 . THR . 4181 1 83 . SER . 4181 1 84 . ASP . 4181 1 85 . VAL . 4181 1 86 . VAL . 4181 1 87 . ILE . 4181 1 88 . GLU . 4181 1 89 . THR . 4181 1 90 . HIS . 4181 1 91 . LYS . 4181 1 92 . GLU . 4181 1 93 . GLU . 4181 1 94 . GLU . 4181 1 95 . ILE . 4181 1 96 . VAL . 4181 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 4181 1 . THR 2 2 4181 1 . TYR 3 3 4181 1 . ASN 4 4 4181 1 . VAL 5 5 4181 1 . LYS 6 6 4181 1 . LEU 7 7 4181 1 . ILE 8 8 4181 1 . THR 9 9 4181 1 . PRO 10 10 4181 1 . ASP 11 11 4181 1 . GLY 12 12 4181 1 . GLU 13 13 4181 1 . VAL 14 14 4181 1 . GLU 15 15 4181 1 . PHE 16 16 4181 1 . LYS 17 17 4181 1 . CYS 18 18 4181 1 . ASP 19 19 4181 1 . ASP 20 20 4181 1 . ASP 21 21 4181 1 . VAL 22 22 4181 1 . TYR 23 23 4181 1 . VAL 24 24 4181 1 . LEU 25 25 4181 1 . ASP 26 26 4181 1 . GLN 27 27 4181 1 . ALA 28 28 4181 1 . GLU 29 29 4181 1 . GLU 30 30 4181 1 . GLU 31 31 4181 1 . GLY 32 32 4181 1 . ILE 33 33 4181 1 . ASP 34 34 4181 1 . ILE 35 35 4181 1 . PRO 36 36 4181 1 . TYR 37 37 4181 1 . SER 38 38 4181 1 . CYS 39 39 4181 1 . ARG 40 40 4181 1 . ALA 41 41 4181 1 . ASP 42 42 4181 1 . SER 43 43 4181 1 . CYS 44 44 4181 1 . SER 45 45 4181 1 . SER 46 46 4181 1 . CYS 47 47 4181 1 . ALA 48 48 4181 1 . GLY 49 49 4181 1 . LYS 50 50 4181 1 . VAL 51 51 4181 1 . VAL 52 52 4181 1 . SER 53 53 4181 1 . GLY 54 54 4181 1 . SER 55 55 4181 1 . ILE 56 56 4181 1 . ASP 57 57 4181 1 . GLN 58 58 4181 1 . SER 59 59 4181 1 . ASP 60 60 4181 1 . GLN 61 61 4181 1 . SER 62 62 4181 1 . PHE 63 63 4181 1 . LYS 64 64 4181 1 . ASP 65 65 4181 1 . ASP 66 66 4181 1 . GLU 67 67 4181 1 . GLN 68 68 4181 1 . MET 69 69 4181 1 . ASP 70 70 4181 1 . ALA 71 71 4181 1 . GLY 72 72 4181 1 . TYR 73 73 4181 1 . VAL 74 74 4181 1 . LEU 75 75 4181 1 . THR 76 76 4181 1 . CYS 77 77 4181 1 . HIS 78 78 4181 1 . ALA 79 79 4181 1 . TYR 80 80 4181 1 . PRO 81 81 4181 1 . THR 82 82 4181 1 . SER 83 83 4181 1 . ASP 84 84 4181 1 . VAL 85 85 4181 1 . VAL 86 86 4181 1 . ILE 87 87 4181 1 . GLU 88 88 4181 1 . THR 89 89 4181 1 . HIS 90 90 4181 1 . LYS 91 91 4181 1 . GLU 92 92 4181 1 . GLU 93 93 4181 1 . GLU 94 94 4181 1 . ILE 95 95 4181 1 . VAL 96 96 4181 1 stop_ save_ save_FES _Entity.Sf_category entity _Entity.Sf_framecode FES _Entity.Entry_ID 4181 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FES _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 FES _Entity.Nonpolymer_comp_label $chem_comp_FES _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 . FES . 4181 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 4181 _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 $Fd_I . 4043 organism . 'Petroselinum scrispum' parsley . . Eukaryota Viridiplantae Petroselinum scrispum . . . . leaves . . . . . . . . . . . . . . . . 4181 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 4181 _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 $Fd_I . 'purified from the natural source' 'Petroselinum scrispum' parsley . . Petroselinum scrispum . . . . leaves . . . . . . . . . . . . . . . . . . 4181 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 4181 _Chem_comp.ID FES _Chem_comp.Provenance . _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FES _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FES _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CZP _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 Wed Jun 8 16:15:04 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 [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 4181 FES InChI=1S/2Fe.2S InChI InChI 1.03 4181 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 4181 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 4181 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 4181 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 4181 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4181 FES 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 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4181 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 4181 FES 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 FE1 . FE1 . . FE . . N 0 . . . . no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 4181 FES FE2 . FE2 . . FE . . N 0 . . . . no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 4181 FES S1 . S1 . . S . . N 0 . . . . no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 4181 FES S2 . S2 . . S . . N 0 . . . . no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 4181 FES 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 FE1 S1 no N 1 . 4181 FES 2 . SING FE1 S2 no N 2 . 4181 FES 3 . SING FE2 S1 no N 3 . 4181 FES 4 . SING FE2 S2 no N 4 . 4181 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4181 _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 ferredoxin . . . 1 $Fd_I . . . 3.5 4 mM . . . . 4181 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4181 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 4181 1 pH 7 0.05 n/a 4181 1 temperature 298 0.1 K 4181 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4181 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_two _NMR_spectrometer.Entry_ID 4181 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_three _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_three _NMR_spectrometer.Entry_ID 4181 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4181 _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_one Bruker Avance . 800 . . . 4181 1 2 NMR_spectrometer_two Bruker Avance . 800 . . . 4181 1 3 NMR_spectrometer_three Bruker Avance . 600 . . . 4181 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 4181 _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 NOESY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4181 1 2 TOCSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4181 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4181 1 4 'Inversion-recovery NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4181 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 4181 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4181 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4181 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4181 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 'Inversion-recovery NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4181 _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 4.81 internal direct . internal spherical perpendicular_to_Bo 1 $entry_citation . . 1 $entry_citation 4181 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4181 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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_one . 4181 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 3.877 0.001 . . . . . . . . . . 4181 1 2 . 1 1 1 1 ALA HB1 H 1 1.176 0.001 . . . . . . . . . . 4181 1 3 . 1 1 1 1 ALA HB2 H 1 1.176 0.001 . . . . . . . . . . 4181 1 4 . 1 1 1 1 ALA HB3 H 1 1.176 0.001 . . . . . . . . . . 4181 1 5 . 1 1 2 2 THR H H 1 8.080 0.000 . . . . . . . . . . 4181 1 6 . 1 1 2 2 THR HA H 1 4.450 0.001 . . . . . . . . . . 4181 1 7 . 1 1 2 2 THR HB H 1 3.485 0.000 . . . . . . . . . . 4181 1 8 . 1 1 2 2 THR HG21 H 1 1.144 0.001 . . . . . . . . . . 4181 1 9 . 1 1 2 2 THR HG22 H 1 1.144 0.001 . . . . . . . . . . 4181 1 10 . 1 1 2 2 THR HG23 H 1 1.144 0.001 . . . . . . . . . . 4181 1 11 . 1 1 2 2 THR HG1 H 1 8.226 0.000 . . . . . . . . . . 4181 1 12 . 1 1 3 3 TYR H H 1 8.717 0.001 . . . . . . . . . . 4181 1 13 . 1 1 3 3 TYR HA H 1 4.966 0.000 . . . . . . . . . . 4181 1 14 . 1 1 3 3 TYR HB2 H 1 2.206 0.000 . . . . . . . . . . 4181 1 15 . 1 1 3 3 TYR HB3 H 1 3.263 0.001 . . . . . . . . . . 4181 1 16 . 1 1 3 3 TYR HE1 H 1 6.654 0.000 . . . . . . . . . . 4181 1 17 . 1 1 3 3 TYR HE2 H 1 6.654 0.000 . . . . . . . . . . 4181 1 18 . 1 1 3 3 TYR HD1 H 1 6.911 0.001 . . . . . . . . . . 4181 1 19 . 1 1 3 3 TYR HD2 H 1 6.911 0.001 . . . . . . . . . . 4181 1 20 . 1 1 4 4 ASN H H 1 9.269 0.000 . . . . . . . . . . 4181 1 21 . 1 1 4 4 ASN HA H 1 4.767 0.001 . . . . . . . . . . 4181 1 22 . 1 1 4 4 ASN HB3 H 1 2.421 0.000 . . . . . . . . . . 4181 1 23 . 1 1 4 4 ASN HB2 H 1 2.651 0.000 . . . . . . . . . . 4181 1 24 . 1 1 4 4 ASN HD22 H 1 7.151 0.306 . . . . . . . . . . 4181 1 25 . 1 1 4 4 ASN HD21 H 1 7.802 0.001 . . . . . . . . . . 4181 1 26 . 1 1 5 5 VAL H H 1 9.009 0.001 . . . . . . . . . . 4181 1 27 . 1 1 5 5 VAL HA H 1 4.458 0.000 . . . . . . . . . . 4181 1 28 . 1 1 5 5 VAL HB H 1 0.927 0.000 . . . . . . . . . . 4181 1 29 . 1 1 5 5 VAL HG11 H 1 0.429 0.001 . . . . . . . . . . 4181 1 30 . 1 1 5 5 VAL HG12 H 1 0.429 0.001 . . . . . . . . . . 4181 1 31 . 1 1 5 5 VAL HG13 H 1 0.429 0.001 . . . . . . . . . . 4181 1 32 . 1 1 5 5 VAL HG21 H 1 0.754 0.000 . . . . . . . . . . 4181 1 33 . 1 1 5 5 VAL HG22 H 1 0.754 0.000 . . . . . . . . . . 4181 1 34 . 1 1 5 5 VAL HG23 H 1 0.754 0.000 . . . . . . . . . . 4181 1 35 . 1 1 6 6 LYS H H 1 8.561 0.000 . . . . . . . . . . 4181 1 36 . 1 1 6 6 LYS HA H 1 5.131 0.003 . . . . . . . . . . 4181 1 37 . 1 1 6 6 LYS HB2 H 1 1.647 0.001 . . . . . . . . . . 4181 1 38 . 1 1 6 6 LYS HB3 H 1 1.880 0.002 . . . . . . . . . . 4181 1 39 . 1 1 6 6 LYS HG2 H 1 1.135 0.000 . . . . . . . . . . 4181 1 40 . 1 1 6 6 LYS HG3 H 1 1.300 0.000 . . . . . . . . . . 4181 1 41 . 1 1 6 6 LYS HD2 H 1 1.613 0.001 . . . . . . . . . . 4181 1 42 . 1 1 6 6 LYS HD3 H 1 1.613 0.001 . . . . . . . . . . 4181 1 43 . 1 1 6 6 LYS HE2 H 1 2.728 0.000 . . . . . . . . . . 4181 1 44 . 1 1 6 6 LYS HE3 H 1 2.820 0.000 . . . . . . . . . . 4181 1 45 . 1 1 7 7 LEU H H 1 9.299 0.000 . . . . . . . . . . 4181 1 46 . 1 1 7 7 LEU HA H 1 5.592 0.001 . . . . . . . . . . 4181 1 47 . 1 1 7 7 LEU HB3 H 1 1.257 0.001 . . . . . . . . . . 4181 1 48 . 1 1 7 7 LEU HB2 H 1 1.986 0.001 . . . . . . . . . . 4181 1 49 . 1 1 7 7 LEU HG H 1 1.745 0.000 . . . . . . . . . . 4181 1 50 . 1 1 7 7 LEU HD21 H 1 0.708 0.000 . . . . . . . . . . 4181 1 51 . 1 1 7 7 LEU HD22 H 1 0.708 0.000 . . . . . . . . . . 4181 1 52 . 1 1 7 7 LEU HD23 H 1 0.708 0.000 . . . . . . . . . . 4181 1 53 . 1 1 7 7 LEU HD11 H 1 1.030 0.001 . . . . . . . . . . 4181 1 54 . 1 1 7 7 LEU HD12 H 1 1.030 0.001 . . . . . . . . . . 4181 1 55 . 1 1 7 7 LEU HD13 H 1 1.030 0.001 . . . . . . . . . . 4181 1 56 . 1 1 8 8 ILE H H 1 9.207 0.000 . . . . . . . . . . 4181 1 57 . 1 1 8 8 ILE HA H 1 4.257 0.000 . . . . . . . . . . 4181 1 58 . 1 1 8 8 ILE HB H 1 1.923 0.001 . . . . . . . . . . 4181 1 59 . 1 1 8 8 ILE HG21 H 1 0.957 0.000 . . . . . . . . . . 4181 1 60 . 1 1 8 8 ILE HG22 H 1 0.957 0.000 . . . . . . . . . . 4181 1 61 . 1 1 8 8 ILE HG23 H 1 0.957 0.000 . . . . . . . . . . 4181 1 62 . 1 1 8 8 ILE HG12 H 1 1.075 0.000 . . . . . . . . . . 4181 1 63 . 1 1 8 8 ILE HG13 H 1 1.446 0.002 . . . . . . . . . . 4181 1 64 . 1 1 8 8 ILE HD11 H 1 0.823 0.001 . . . . . . . . . . 4181 1 65 . 1 1 8 8 ILE HD12 H 1 0.823 0.001 . . . . . . . . . . 4181 1 66 . 1 1 8 8 ILE HD13 H 1 0.823 0.001 . . . . . . . . . . 4181 1 67 . 1 1 9 9 THR H H 1 8.164 0.000 . . . . . . . . . . 4181 1 68 . 1 1 9 9 THR HA H 1 5.666 0.001 . . . . . . . . . . 4181 1 69 . 1 1 9 9 THR HB H 1 4.600 0.000 . . . . . . . . . . 4181 1 70 . 1 1 9 9 THR HG21 H 1 1.316 0.001 . . . . . . . . . . 4181 1 71 . 1 1 9 9 THR HG22 H 1 1.316 0.001 . . . . . . . . . . 4181 1 72 . 1 1 9 9 THR HG23 H 1 1.316 0.001 . . . . . . . . . . 4181 1 73 . 1 1 9 9 THR HG1 H 1 5.847 0.001 . . . . . . . . . . 4181 1 74 . 1 1 10 10 PRO HA H 1 4.279 0.000 . . . . . . . . . . 4181 1 75 . 1 1 10 10 PRO HB2 H 1 1.599 0.000 . . . . . . . . . . 4181 1 76 . 1 1 10 10 PRO HB3 H 1 2.305 0.000 . . . . . . . . . . 4181 1 77 . 1 1 10 10 PRO HG2 H 1 1.318 0.001 . . . . . . . . . . 4181 1 78 . 1 1 10 10 PRO HG3 H 1 1.675 0.001 . . . . . . . . . . 4181 1 79 . 1 1 10 10 PRO HD2 H 1 3.146 0.000 . . . . . . . . . . 4181 1 80 . 1 1 10 10 PRO HD3 H 1 3.535 0.000 . . . . . . . . . . 4181 1 81 . 1 1 11 11 ASP H H 1 7.555 0.001 . . . . . . . . . . 4181 1 82 . 1 1 11 11 ASP HA H 1 4.819 0.001 . . . . . . . . . . 4181 1 83 . 1 1 11 11 ASP HB2 H 1 2.344 0.000 . . . . . . . . . . 4181 1 84 . 1 1 11 11 ASP HB3 H 1 2.844 0.001 . . . . . . . . . . 4181 1 85 . 1 1 12 12 GLY H H 1 7.625 0.000 . . . . . . . . . . 4181 1 86 . 1 1 12 12 GLY HA2 H 1 3.889 0.001 . . . . . . . . . . 4181 1 87 . 1 1 12 12 GLY HA3 H 1 4.592 0.000 . . . . . . . . . . 4181 1 88 . 1 1 13 13 GLU H H 1 8.694 0.000 . . . . . . . . . . 4181 1 89 . 1 1 13 13 GLU HA H 1 5.497 0.001 . . . . . . . . . . 4181 1 90 . 1 1 13 13 GLU HB3 H 1 1.894 0.001 . . . . . . . . . . 4181 1 91 . 1 1 13 13 GLU HB2 H 1 1.994 0.001 . . . . . . . . . . 4181 1 92 . 1 1 13 13 GLU HG2 H 1 2.200 0.002 . . . . . . . . . . 4181 1 93 . 1 1 13 13 GLU HG3 H 1 2.373 0.001 . . . . . . . . . . 4181 1 94 . 1 1 14 14 VAL H H 1 9.017 0.000 . . . . . . . . . . 4181 1 95 . 1 1 14 14 VAL HA H 1 4.726 0.001 . . . . . . . . . . 4181 1 96 . 1 1 14 14 VAL HB H 1 2.236 0.000 . . . . . . . . . . 4181 1 97 . 1 1 14 14 VAL HG21 H 1 1.080 0.001 . . . . . . . . . . 4181 1 98 . 1 1 14 14 VAL HG22 H 1 1.080 0.001 . . . . . . . . . . 4181 1 99 . 1 1 14 14 VAL HG23 H 1 1.080 0.001 . . . . . . . . . . 4181 1 100 . 1 1 14 14 VAL HG11 H 1 1.106 0.000 . . . . . . . . . . 4181 1 101 . 1 1 14 14 VAL HG12 H 1 1.106 0.000 . . . . . . . . . . 4181 1 102 . 1 1 14 14 VAL HG13 H 1 1.106 0.000 . . . . . . . . . . 4181 1 103 . 1 1 15 15 GLU H H 1 8.598 0.000 . . . . . . . . . . 4181 1 104 . 1 1 15 15 GLU HA H 1 5.774 0.195 . . . . . . . . . . 4181 1 105 . 1 1 15 15 GLU HB2 H 1 1.873 0.000 . . . . . . . . . . 4181 1 106 . 1 1 15 15 GLU HB3 H 1 2.027 0.000 . . . . . . . . . . 4181 1 107 . 1 1 15 15 GLU HG2 H 1 2.090 0.001 . . . . . . . . . . 4181 1 108 . 1 1 15 15 GLU HG3 H 1 2.090 0.001 . . . . . . . . . . 4181 1 109 . 1 1 16 16 PHE H H 1 8.682 0.000 . . . . . . . . . . 4181 1 110 . 1 1 16 16 PHE HA H 1 4.952 0.001 . . . . . . . . . . 4181 1 111 . 1 1 16 16 PHE HB2 H 1 3.209 0.001 . . . . . . . . . . 4181 1 112 . 1 1 16 16 PHE HB3 H 1 3.305 0.001 . . . . . . . . . . 4181 1 113 . 1 1 16 16 PHE HD1 H 1 6.973 0.000 . . . . . . . . . . 4181 1 114 . 1 1 16 16 PHE HD2 H 1 6.973 0.000 . . . . . . . . . . 4181 1 115 . 1 1 16 16 PHE HE1 H 1 7.017 0.000 . . . . . . . . . . 4181 1 116 . 1 1 16 16 PHE HE2 H 1 7.017 0.000 . . . . . . . . . . 4181 1 117 . 1 1 17 17 LYS H H 1 8.505 0.000 . . . . . . . . . . 4181 1 118 . 1 1 17 17 LYS HA H 1 5.097 0.001 . . . . . . . . . . 4181 1 119 . 1 1 17 17 LYS HB3 H 1 1.525 0.001 . . . . . . . . . . 4181 1 120 . 1 1 17 17 LYS HB2 H 1 1.792 0.000 . . . . . . . . . . 4181 1 121 . 1 1 17 17 LYS HG2 H 1 1.447 0.001 . . . . . . . . . . 4181 1 122 . 1 1 17 17 LYS HD3 H 1 1.498 0.001 . . . . . . . . . . 4181 1 123 . 1 1 17 17 LYS HD2 H 1 1.633 0.000 . . . . . . . . . . 4181 1 124 . 1 1 17 17 LYS HE2 H 1 2.953 0.001 . . . . . . . . . . 4181 1 125 . 1 1 17 17 LYS HE3 H 1 2.953 0.001 . . . . . . . . . . 4181 1 126 . 1 1 18 18 CYS H H 1 9.570 0.000 . . . . . . . . . . 4181 1 127 . 1 1 18 18 CYS HA H 1 3.482 0.001 . . . . . . . . . . 4181 1 128 . 1 1 18 18 CYS HB2 H 1 2.234 0.001 . . . . . . . . . . 4181 1 129 . 1 1 18 18 CYS HB3 H 1 2.988 0.000 . . . . . . . . . . 4181 1 130 . 1 1 19 19 ASP H H 1 9.205 0.000 . . . . . . . . . . 4181 1 131 . 1 1 19 19 ASP HA H 1 5.180 0.003 . . . . . . . . . . 4181 1 132 . 1 1 19 19 ASP HB2 H 1 2.745 0.000 . . . . . . . . . . 4181 1 133 . 1 1 19 19 ASP HB3 H 1 2.923 0.001 . . . . . . . . . . 4181 1 134 . 1 1 20 20 ASP H H 1 8.151 0.000 . . . . . . . . . . 4181 1 135 . 1 1 20 20 ASP HA H 1 4.539 0.001 . . . . . . . . . . 4181 1 136 . 1 1 20 20 ASP HB2 H 1 2.730 0.001 . . . . . . . . . . 4181 1 137 . 1 1 20 20 ASP HB3 H 1 3.399 0.000 . . . . . . . . . . 4181 1 138 . 1 1 21 21 ASP H H 1 7.881 0.000 . . . . . . . . . . 4181 1 139 . 1 1 21 21 ASP HA H 1 3.897 0.000 . . . . . . . . . . 4181 1 140 . 1 1 21 21 ASP HB2 H 1 2.197 0.001 . . . . . . . . . . 4181 1 141 . 1 1 21 21 ASP HB3 H 1 2.806 0.003 . . . . . . . . . . 4181 1 142 . 1 1 22 22 VAL H H 1 7.761 0.000 . . . . . . . . . . 4181 1 143 . 1 1 22 22 VAL HA H 1 4.238 0.001 . . . . . . . . . . 4181 1 144 . 1 1 22 22 VAL HB H 1 2.230 0.000 . . . . . . . . . . 4181 1 145 . 1 1 22 22 VAL HG11 H 1 1.029 0.001 . . . . . . . . . . 4181 1 146 . 1 1 22 22 VAL HG12 H 1 1.029 0.001 . . . . . . . . . . 4181 1 147 . 1 1 22 22 VAL HG13 H 1 1.029 0.001 . . . . . . . . . . 4181 1 148 . 1 1 22 22 VAL HG21 H 1 1.280 0.000 . . . . . . . . . . 4181 1 149 . 1 1 22 22 VAL HG22 H 1 1.280 0.000 . . . . . . . . . . 4181 1 150 . 1 1 22 22 VAL HG23 H 1 1.280 0.000 . . . . . . . . . . 4181 1 151 . 1 1 23 23 TYR H H 1 8.503 0.000 . . . . . . . . . . 4181 1 152 . 1 1 23 23 TYR HA H 1 4.794 0.002 . . . . . . . . . . 4181 1 153 . 1 1 23 23 TYR HB2 H 1 2.777 0.001 . . . . . . . . . . 4181 1 154 . 1 1 23 23 TYR HB3 H 1 2.777 0.001 . . . . . . . . . . 4181 1 155 . 1 1 23 23 TYR HD1 H 1 6.483 0.001 . . . . . . . . . . 4181 1 156 . 1 1 23 23 TYR HD2 H 1 6.483 0.001 . . . . . . . . . . 4181 1 157 . 1 1 23 23 TYR HE1 H 1 6.062 0.001 . . . . . . . . . . 4181 1 158 . 1 1 23 23 TYR HE2 H 1 6.062 0.001 . . . . . . . . . . 4181 1 159 . 1 1 24 24 VAL H H 1 8.922 0.000 . . . . . . . . . . 4181 1 160 . 1 1 24 24 VAL HA H 1 3.961 0.001 . . . . . . . . . . 4181 1 161 . 1 1 24 24 VAL HB H 1 2.267 0.001 . . . . . . . . . . 4181 1 162 . 1 1 24 24 VAL HG11 H 1 1.021 0.000 . . . . . . . . . . 4181 1 163 . 1 1 24 24 VAL HG12 H 1 1.021 0.000 . . . . . . . . . . 4181 1 164 . 1 1 24 24 VAL HG13 H 1 1.021 0.000 . . . . . . . . . . 4181 1 165 . 1 1 24 24 VAL HG21 H 1 1.124 0.000 . . . . . . . . . . 4181 1 166 . 1 1 24 24 VAL HG22 H 1 1.124 0.000 . . . . . . . . . . 4181 1 167 . 1 1 24 24 VAL HG23 H 1 1.124 0.000 . . . . . . . . . . 4181 1 168 . 1 1 25 25 LEU H H 1 7.516 0.001 . . . . . . . . . . 4181 1 169 . 1 1 25 25 LEU HA H 1 3.973 0.001 . . . . . . . . . . 4181 1 170 . 1 1 25 25 LEU HB2 H 1 1.595 0.002 . . . . . . . . . . 4181 1 171 . 1 1 26 26 ASP H H 1 6.829 0.000 . . . . . . . . . . 4181 1 172 . 1 1 26 26 ASP HA H 1 4.212 0.000 . . . . . . . . . . 4181 1 173 . 1 1 26 26 ASP HB3 H 1 2.767 0.000 . . . . . . . . . . 4181 1 174 . 1 1 26 26 ASP HB2 H 1 3.023 0.000 . . . . . . . . . . 4181 1 175 . 1 1 27 27 GLN H H 1 7.880 0.049 . . . . . . . . . . 4181 1 176 . 1 1 27 27 GLN HA H 1 3.907 0.001 . . . . . . . . . . 4181 1 177 . 1 1 27 27 GLN HB2 H 1 2.014 0.000 . . . . . . . . . . 4181 1 178 . 1 1 27 27 GLN HB3 H 1 2.014 0.000 . . . . . . . . . . 4181 1 179 . 1 1 27 27 GLN HG2 H 1 2.758 0.000 . . . . . . . . . . 4181 1 180 . 1 1 27 27 GLN HG3 H 1 2.758 0.000 . . . . . . . . . . 4181 1 181 . 1 1 27 27 GLN HE21 H 1 6.974 0.002 . . . . . . . . . . 4181 1 182 . 1 1 27 27 GLN HE22 H 1 8.167 0.002 . . . . . . . . . . 4181 1 183 . 1 1 28 28 ALA H H 1 8.423 0.001 . . . . . . . . . . 4181 1 184 . 1 1 28 28 ALA HA H 1 3.028 0.001 . . . . . . . . . . 4181 1 185 . 1 1 28 28 ALA HB1 H 1 1.388 0.001 . . . . . . . . . . 4181 1 186 . 1 1 28 28 ALA HB2 H 1 1.388 0.001 . . . . . . . . . . 4181 1 187 . 1 1 28 28 ALA HB3 H 1 1.388 0.001 . . . . . . . . . . 4181 1 188 . 1 1 29 29 GLU H H 1 8.459 0.000 . . . . . . . . . . 4181 1 189 . 1 1 29 29 GLU HA H 1 4.084 0.001 . . . . . . . . . . 4181 1 190 . 1 1 29 29 GLU HB2 H 1 2.144 0.001 . . . . . . . . . . 4181 1 191 . 1 1 29 29 GLU HB3 H 1 2.144 0.001 . . . . . . . . . . 4181 1 192 . 1 1 29 29 GLU HG2 H 1 2.254 0.000 . . . . . . . . . . 4181 1 193 . 1 1 29 29 GLU HG3 H 1 2.437 0.000 . . . . . . . . . . 4181 1 194 . 1 1 30 30 GLU H H 1 7.599 0.000 . . . . . . . . . . 4181 1 195 . 1 1 30 30 GLU HA H 1 4.075 0.000 . . . . . . . . . . 4181 1 196 . 1 1 30 30 GLU HB2 H 1 2.220 0.000 . . . . . . . . . . 4181 1 197 . 1 1 30 30 GLU HB3 H 1 2.220 0.000 . . . . . . . . . . 4181 1 198 . 1 1 30 30 GLU HG2 H 1 2.343 0.002 . . . . . . . . . . 4181 1 199 . 1 1 30 30 GLU HG3 H 1 2.343 0.002 . . . . . . . . . . 4181 1 200 . 1 1 31 31 GLU H H 1 7.666 0.000 . . . . . . . . . . 4181 1 201 . 1 1 31 31 GLU HA H 1 4.224 0.001 . . . . . . . . . . 4181 1 202 . 1 1 31 31 GLU HB2 H 1 1.689 0.001 . . . . . . . . . . 4181 1 203 . 1 1 31 31 GLU HB3 H 1 1.689 0.001 . . . . . . . . . . 4181 1 204 . 1 1 31 31 GLU HG3 H 1 2.387 0.001 . . . . . . . . . . 4181 1 205 . 1 1 31 31 GLU HG2 H 1 2.268 0.000 . . . . . . . . . . 4181 1 206 . 1 1 32 32 GLY H H 1 7.861 0.000 . . . . . . . . . . 4181 1 207 . 1 1 32 32 GLY HA2 H 1 3.806 0.000 . . . . . . . . . . 4181 1 208 . 1 1 32 32 GLY HA3 H 1 4.114 0.000 . . . . . . . . . . 4181 1 209 . 1 1 33 33 ILE H H 1 8.041 0.000 . . . . . . . . . . 4181 1 210 . 1 1 33 33 ILE HA H 1 4.007 0.001 . . . . . . . . . . 4181 1 211 . 1 1 33 33 ILE HB H 1 1.615 0.000 . . . . . . . . . . 4181 1 212 . 1 1 33 33 ILE HG21 H 1 0.889 0.000 . . . . . . . . . . 4181 1 213 . 1 1 33 33 ILE HG22 H 1 0.889 0.000 . . . . . . . . . . 4181 1 214 . 1 1 33 33 ILE HG23 H 1 0.889 0.000 . . . . . . . . . . 4181 1 215 . 1 1 33 33 ILE HG13 H 1 1.131 0.001 . . . . . . . . . . 4181 1 216 . 1 1 33 33 ILE HG12 H 1 1.085 0.000 . . . . . . . . . . 4181 1 217 . 1 1 33 33 ILE HD11 H 1 0.823 0.001 . . . . . . . . . . 4181 1 218 . 1 1 33 33 ILE HD12 H 1 0.823 0.001 . . . . . . . . . . 4181 1 219 . 1 1 33 33 ILE HD13 H 1 0.823 0.001 . . . . . . . . . . 4181 1 220 . 1 1 34 34 ASP H H 1 8.613 0.000 . . . . . . . . . . 4181 1 221 . 1 1 34 34 ASP HA H 1 4.808 0.001 . . . . . . . . . . 4181 1 222 . 1 1 34 34 ASP HB2 H 1 2.625 0.000 . . . . . . . . . . 4181 1 223 . 1 1 34 34 ASP HB3 H 1 2.819 0.000 . . . . . . . . . . 4181 1 224 . 1 1 35 35 ILE H H 1 7.723 0.001 . . . . . . . . . . 4181 1 225 . 1 1 35 35 ILE HA H 1 4.652 0.001 . . . . . . . . . . 4181 1 226 . 1 1 35 35 ILE HB H 1 2.193 0.001 . . . . . . . . . . 4181 1 227 . 1 1 35 35 ILE HG21 H 1 0.958 0.001 . . . . . . . . . . 4181 1 228 . 1 1 35 35 ILE HG22 H 1 0.958 0.001 . . . . . . . . . . 4181 1 229 . 1 1 35 35 ILE HG23 H 1 0.958 0.001 . . . . . . . . . . 4181 1 230 . 1 1 35 35 ILE HG13 H 1 1.459 0.001 . . . . . . . . . . 4181 1 231 . 1 1 35 35 ILE HG12 H 1 1.911 0.001 . . . . . . . . . . 4181 1 232 . 1 1 35 35 ILE HD11 H 1 0.768 0.000 . . . . . . . . . . 4181 1 233 . 1 1 35 35 ILE HD12 H 1 0.768 0.000 . . . . . . . . . . 4181 1 234 . 1 1 35 35 ILE HD13 H 1 0.768 0.000 . . . . . . . . . . 4181 1 235 . 1 1 36 36 PRO HA H 1 4.281 0.002 . . . . . . . . . . 4181 1 236 . 1 1 36 36 PRO HB2 H 1 2.028 0.002 . . . . . . . . . . 4181 1 237 . 1 1 36 36 PRO HB3 H 1 2.028 0.002 . . . . . . . . . . 4181 1 238 . 1 1 36 36 PRO HG2 H 1 1.566 0.003 . . . . . . . . . . 4181 1 239 . 1 1 36 36 PRO HG3 H 1 1.787 0.001 . . . . . . . . . . 4181 1 240 . 1 1 36 36 PRO HD3 H 1 2.835 0.001 . . . . . . . . . . 4181 1 241 . 1 1 36 36 PRO HD2 H 1 3.023 0.001 . . . . . . . . . . 4181 1 242 . 1 1 37 37 TYR H H 1 8.380 0.009 . . . . . . . . . . 4181 1 243 . 1 1 37 37 TYR HA H 1 4.795 0.001 . . . . . . . . . . 4181 1 244 . 1 1 37 37 TYR HB2 H 1 2.489 0.002 . . . . . . . . . . 4181 1 245 . 1 1 37 37 TYR HB3 H 1 3.014 0.000 . . . . . . . . . . 4181 1 246 . 1 1 37 37 TYR HD1 H 1 7.181 0.000 . . . . . . . . . . 4181 1 247 . 1 1 37 37 TYR HD2 H 1 7.181 0.000 . . . . . . . . . . 4181 1 248 . 1 1 37 37 TYR HE1 H 1 7.078 0.000 . . . . . . . . . . 4181 1 249 . 1 1 37 37 TYR HE2 H 1 7.078 0.000 . . . . . . . . . . 4181 1 250 . 1 1 38 38 SER H H 1 7.791 0.000 . . . . . . . . . . 4181 1 251 . 1 1 38 38 SER HA H 1 4.072 0.000 . . . . . . . . . . 4181 1 252 . 1 1 39 39 CYS H H 1 8.344 0.000 . . . . . . . . . . 4181 1 253 . 1 1 39 39 CYS HA H 1 4.173 0.000 . . . . . . . . . . 4181 1 254 . 1 1 40 40 ARG H H 1 8.488 0.000 . . . . . . . . . . 4181 1 255 . 1 1 40 40 ARG HA H 1 4.281 0.002 . . . . . . . . . . 4181 1 256 . 1 1 40 40 ARG HB3 H 1 1.788 0.000 . . . . . . . . . . 4181 1 257 . 1 1 40 40 ARG HB2 H 1 2.010 0.000 . . . . . . . . . . 4181 1 258 . 1 1 41 41 ALA H H 1 8.632 0.001 . . . . . . . . . . 4181 1 259 . 1 1 41 41 ALA HA H 1 4.269 0.000 . . . . . . . . . . 4181 1 260 . 1 1 41 41 ALA HB1 H 1 2.541 0.000 . . . . . . . . . . 4181 1 261 . 1 1 41 41 ALA HB2 H 1 2.541 0.000 . . . . . . . . . . 4181 1 262 . 1 1 41 41 ALA HB3 H 1 2.541 0.000 . . . . . . . . . . 4181 1 263 . 1 1 42 42 ASP H H 1 8.775 0.003 . . . . . . . . . . 4181 1 264 . 1 1 43 43 SER H H 1 7.803 0.000 . . . . . . . . . . 4181 1 265 . 1 1 43 43 SER HA H 1 4.411 0.000 . . . . . . . . . . 4181 1 266 . 1 1 43 43 SER HB2 H 1 2.962 0.002 . . . . . . . . . . 4181 1 267 . 1 1 44 44 CYS H H 1 8.307 0.000 . . . . . . . . . . 4181 1 268 . 1 1 44 44 CYS HA H 1 4.099 0.000 . . . . . . . . . . 4181 1 269 . 1 1 45 45 SER H H 1 8.241 0.000 . . . . . . . . . . 4181 1 270 . 1 1 45 45 SER HB3 H 1 4.236 0.000 . . . . . . . . . . 4181 1 271 . 1 1 46 46 SER H H 1 8.783 0.000 . . . . . . . . . . 4181 1 272 . 1 1 46 46 SER HA H 1 5.818 0.000 . . . . . . . . . . 4181 1 273 . 1 1 47 47 CYS H H 1 8.417 0.000 . . . . . . . . . . 4181 1 274 . 1 1 47 47 CYS HA H 1 4.308 0.000 . . . . . . . . . . 4181 1 275 . 1 1 48 48 ALA HA H 1 4.046 0.000 . . . . . . . . . . 4181 1 276 . 1 1 48 48 ALA HB1 H 1 1.265 0.001 . . . . . . . . . . 4181 1 277 . 1 1 48 48 ALA HB2 H 1 1.265 0.001 . . . . . . . . . . 4181 1 278 . 1 1 48 48 ALA HB3 H 1 1.265 0.001 . . . . . . . . . . 4181 1 279 . 1 1 49 49 GLY H H 1 9.798 0.000 . . . . . . . . . . 4181 1 280 . 1 1 49 49 GLY HA3 H 1 3.393 0.000 . . . . . . . . . . 4181 1 281 . 1 1 49 49 GLY HA2 H 1 4.825 0.001 . . . . . . . . . . 4181 1 282 . 1 1 50 50 LYS H H 1 9.515 0.000 . . . . . . . . . . 4181 1 283 . 1 1 50 50 LYS HA H 1 4.880 0.000 . . . . . . . . . . 4181 1 284 . 1 1 50 50 LYS HB3 H 1 1.001 0.000 . . . . . . . . . . 4181 1 285 . 1 1 50 50 LYS HB2 H 1 1.777 0.000 . . . . . . . . . . 4181 1 286 . 1 1 50 50 LYS HG2 H 1 0.495 0.000 . . . . . . . . . . 4181 1 287 . 1 1 50 50 LYS HG3 H 1 0.495 0.000 . . . . . . . . . . 4181 1 288 . 1 1 50 50 LYS HD2 H 1 1.315 0.000 . . . . . . . . . . 4181 1 289 . 1 1 50 50 LYS HD3 H 1 1.395 0.001 . . . . . . . . . . 4181 1 290 . 1 1 50 50 LYS HE3 H 1 2.530 0.000 . . . . . . . . . . 4181 1 291 . 1 1 50 50 LYS HE2 H 1 2.642 0.000 . . . . . . . . . . 4181 1 292 . 1 1 51 51 VAL H H 1 9.528 0.000 . . . . . . . . . . 4181 1 293 . 1 1 51 51 VAL HA H 1 3.920 0.000 . . . . . . . . . . 4181 1 294 . 1 1 51 51 VAL HB H 1 2.020 0.000 . . . . . . . . . . 4181 1 295 . 1 1 51 51 VAL HG11 H 1 0.685 0.000 . . . . . . . . . . 4181 1 296 . 1 1 51 51 VAL HG12 H 1 0.685 0.000 . . . . . . . . . . 4181 1 297 . 1 1 51 51 VAL HG13 H 1 0.685 0.000 . . . . . . . . . . 4181 1 298 . 1 1 51 51 VAL HG21 H 1 0.804 0.001 . . . . . . . . . . 4181 1 299 . 1 1 51 51 VAL HG22 H 1 0.804 0.001 . . . . . . . . . . 4181 1 300 . 1 1 51 51 VAL HG23 H 1 0.804 0.001 . . . . . . . . . . 4181 1 301 . 1 1 52 52 VAL H H 1 9.097 0.000 . . . . . . . . . . 4181 1 302 . 1 1 52 52 VAL HA H 1 4.072 0.000 . . . . . . . . . . 4181 1 303 . 1 1 52 52 VAL HB H 1 1.885 0.000 . . . . . . . . . . 4181 1 304 . 1 1 52 52 VAL HG11 H 1 0.905 0.000 . . . . . . . . . . 4181 1 305 . 1 1 52 52 VAL HG12 H 1 0.905 0.000 . . . . . . . . . . 4181 1 306 . 1 1 52 52 VAL HG13 H 1 0.905 0.000 . . . . . . . . . . 4181 1 307 . 1 1 52 52 VAL HG21 H 1 0.935 0.000 . . . . . . . . . . 4181 1 308 . 1 1 52 52 VAL HG22 H 1 0.935 0.000 . . . . . . . . . . 4181 1 309 . 1 1 52 52 VAL HG23 H 1 0.935 0.000 . . . . . . . . . . 4181 1 310 . 1 1 53 53 SER H H 1 7.585 0.000 . . . . . . . . . . 4181 1 311 . 1 1 53 53 SER HA H 1 4.551 0.001 . . . . . . . . . . 4181 1 312 . 1 1 53 53 SER HB3 H 1 3.674 0.000 . . . . . . . . . . 4181 1 313 . 1 1 53 53 SER HB2 H 1 3.844 0.000 . . . . . . . . . . 4181 1 314 . 1 1 54 54 GLY H H 1 8.515 0.001 . . . . . . . . . . 4181 1 315 . 1 1 54 54 GLY HA2 H 1 3.686 0.000 . . . . . . . . . . 4181 1 316 . 1 1 54 54 GLY HA3 H 1 4.765 0.000 . . . . . . . . . . 4181 1 317 . 1 1 55 55 SER H H 1 7.902 0.000 . . . . . . . . . . 4181 1 318 . 1 1 55 55 SER HA H 1 4.880 0.000 . . . . . . . . . . 4181 1 319 . 1 1 55 55 SER HB3 H 1 3.550 0.000 . . . . . . . . . . 4181 1 320 . 1 1 55 55 SER HB2 H 1 3.694 0.001 . . . . . . . . . . 4181 1 321 . 1 1 56 56 ILE H H 1 8.234 0.001 . . . . . . . . . . 4181 1 322 . 1 1 56 56 ILE HA H 1 5.140 0.001 . . . . . . . . . . 4181 1 323 . 1 1 56 56 ILE HB H 1 1.816 0.001 . . . . . . . . . . 4181 1 324 . 1 1 56 56 ILE HG21 H 1 0.800 0.001 . . . . . . . . . . 4181 1 325 . 1 1 56 56 ILE HG22 H 1 0.800 0.001 . . . . . . . . . . 4181 1 326 . 1 1 56 56 ILE HG23 H 1 0.800 0.001 . . . . . . . . . . 4181 1 327 . 1 1 56 56 ILE HG13 H 1 0.952 0.001 . . . . . . . . . . 4181 1 328 . 1 1 56 56 ILE HG12 H 1 1.428 0.000 . . . . . . . . . . 4181 1 329 . 1 1 56 56 ILE HD11 H 1 0.701 0.000 . . . . . . . . . . 4181 1 330 . 1 1 56 56 ILE HD12 H 1 0.701 0.000 . . . . . . . . . . 4181 1 331 . 1 1 56 56 ILE HD13 H 1 0.701 0.000 . . . . . . . . . . 4181 1 332 . 1 1 57 57 ASP H H 1 9.415 0.001 . . . . . . . . . . 4181 1 333 . 1 1 57 57 ASP HA H 1 5.094 0.002 . . . . . . . . . . 4181 1 334 . 1 1 57 57 ASP HB2 H 1 2.730 0.001 . . . . . . . . . . 4181 1 335 . 1 1 57 57 ASP HB3 H 1 3.035 0.000 . . . . . . . . . . 4181 1 336 . 1 1 58 58 GLN H H 1 9.501 0.000 . . . . . . . . . . 4181 1 337 . 1 1 58 58 GLN HA H 1 5.800 0.001 . . . . . . . . . . 4181 1 338 . 1 1 58 58 GLN HB3 H 1 1.482 0.000 . . . . . . . . . . 4181 1 339 . 1 1 58 58 GLN HB2 H 1 2.495 0.001 . . . . . . . . . . 4181 1 340 . 1 1 58 58 GLN HG3 H 1 2.289 0.001 . . . . . . . . . . 4181 1 341 . 1 1 58 58 GLN HG2 H 1 2.631 0.001 . . . . . . . . . . 4181 1 342 . 1 1 58 58 GLN HE22 H 1 7.156 0.001 . . . . . . . . . . 4181 1 343 . 1 1 58 58 GLN HE21 H 1 7.346 0.001 . . . . . . . . . . 4181 1 344 . 1 1 59 59 SER H H 1 8.584 0.001 . . . . . . . . . . 4181 1 345 . 1 1 59 59 SER HA H 1 4.269 0.000 . . . . . . . . . . 4181 1 346 . 1 1 59 59 SER HB2 H 1 4.088 0.001 . . . . . . . . . . 4181 1 347 . 1 1 59 59 SER HB3 H 1 4.088 0.001 . . . . . . . . . . 4181 1 348 . 1 1 60 60 ASP H H 1 8.661 0.000 . . . . . . . . . . 4181 1 349 . 1 1 60 60 ASP HA H 1 5.089 0.000 . . . . . . . . . . 4181 1 350 . 1 1 60 60 ASP HB2 H 1 2.812 0.001 . . . . . . . . . . 4181 1 351 . 1 1 60 60 ASP HB3 H 1 2.812 0.001 . . . . . . . . . . 4181 1 352 . 1 1 61 61 GLN H H 1 8.443 0.000 . . . . . . . . . . 4181 1 353 . 1 1 61 61 GLN HA H 1 4.515 0.000 . . . . . . . . . . 4181 1 354 . 1 1 61 61 GLN HB2 H 1 3.021 0.002 . . . . . . . . . . 4181 1 355 . 1 1 61 61 GLN HB3 H 1 3.021 0.002 . . . . . . . . . . 4181 1 356 . 1 1 61 61 GLN HG2 H 1 2.623 0.000 . . . . . . . . . . 4181 1 357 . 1 1 61 61 GLN HG3 H 1 2.623 0.000 . . . . . . . . . . 4181 1 358 . 1 1 61 61 GLN HE22 H 1 7.279 0.001 . . . . . . . . . . 4181 1 359 . 1 1 61 61 GLN HE21 H 1 7.171 0.001 . . . . . . . . . . 4181 1 360 . 1 1 63 63 PHE H H 1 7.799 0.002 . . . . . . . . . . 4181 1 361 . 1 1 63 63 PHE HA H 1 4.038 0.001 . . . . . . . . . . 4181 1 362 . 1 1 63 63 PHE HB2 H 1 3.116 0.000 . . . . . . . . . . 4181 1 363 . 1 1 63 63 PHE HB3 H 1 3.116 0.000 . . . . . . . . . . 4181 1 364 . 1 1 63 63 PHE HZ H 1 6.900 0.001 . . . . . . . . . . 4181 1 365 . 1 1 63 63 PHE HD1 H 1 7.266 0.001 . . . . . . . . . . 4181 1 366 . 1 1 63 63 PHE HD2 H 1 7.266 0.001 . . . . . . . . . . 4181 1 367 . 1 1 63 63 PHE HE1 H 1 7.201 0.003 . . . . . . . . . . 4181 1 368 . 1 1 63 63 PHE HE2 H 1 7.201 0.003 . . . . . . . . . . 4181 1 369 . 1 1 64 64 LYS H H 1 10.487 0.000 . . . . . . . . . . 4181 1 370 . 1 1 64 64 LYS HA H 1 4.382 0.000 . . . . . . . . . . 4181 1 371 . 1 1 64 64 LYS HB3 H 1 1.418 0.082 . . . . . . . . . . 4181 1 372 . 1 1 64 64 LYS HB2 H 1 1.808 0.001 . . . . . . . . . . 4181 1 373 . 1 1 64 64 LYS HD2 H 1 0.749 0.008 . . . . . . . . . . 4181 1 374 . 1 1 64 64 LYS HD3 H 1 3.008 0.001 . . . . . . . . . . 4181 1 375 . 1 1 65 65 ASP H H 1 8.658 0.001 . . . . . . . . . . 4181 1 376 . 1 1 65 65 ASP HA H 1 4.716 0.001 . . . . . . . . . . 4181 1 377 . 1 1 65 65 ASP HB2 H 1 2.635 0.001 . . . . . . . . . . 4181 1 378 . 1 1 65 65 ASP HB3 H 1 3.173 0.001 . . . . . . . . . . 4181 1 379 . 1 1 66 66 ASP H H 1 8.301 0.000 . . . . . . . . . . 4181 1 380 . 1 1 66 66 ASP HA H 1 4.317 0.000 . . . . . . . . . . 4181 1 381 . 1 1 66 66 ASP HB2 H 1 2.585 0.000 . . . . . . . . . . 4181 1 382 . 1 1 66 66 ASP HB3 H 1 2.740 0.000 . . . . . . . . . . 4181 1 383 . 1 1 67 67 GLU H H 1 8.165 0.000 . . . . . . . . . . 4181 1 384 . 1 1 67 67 GLU HA H 1 4.094 0.000 . . . . . . . . . . 4181 1 385 . 1 1 67 67 GLU HB2 H 1 2.116 0.000 . . . . . . . . . . 4181 1 386 . 1 1 67 67 GLU HB3 H 1 2.175 0.001 . . . . . . . . . . 4181 1 387 . 1 1 67 67 GLU HG2 H 1 2.324 0.002 . . . . . . . . . . 4181 1 388 . 1 1 67 67 GLU HG3 H 1 2.386 0.000 . . . . . . . . . . 4181 1 389 . 1 1 68 68 GLN H H 1 8.863 0.001 . . . . . . . . . . 4181 1 390 . 1 1 68 68 GLN HA H 1 4.372 0.000 . . . . . . . . . . 4181 1 391 . 1 1 68 68 GLN HB3 H 1 1.790 0.001 . . . . . . . . . . 4181 1 392 . 1 1 68 68 GLN HB2 H 1 2.552 0.001 . . . . . . . . . . 4181 1 393 . 1 1 68 68 GLN HG2 H 1 2.331 0.000 . . . . . . . . . . 4181 1 394 . 1 1 68 68 GLN HG3 H 1 2.886 0.001 . . . . . . . . . . 4181 1 395 . 1 1 68 68 GLN HE22 H 1 6.424 0.001 . . . . . . . . . . 4181 1 396 . 1 1 68 68 GLN HE21 H 1 7.508 0.002 . . . . . . . . . . 4181 1 397 . 1 1 69 69 MET H H 1 8.524 0.001 . . . . . . . . . . 4181 1 398 . 1 1 69 69 MET HA H 1 4.383 0.000 . . . . . . . . . . 4181 1 399 . 1 1 69 69 MET HB3 H 1 2.130 0.000 . . . . . . . . . . 4181 1 400 . 1 1 69 69 MET HB2 H 1 2.406 0.000 . . . . . . . . . . 4181 1 401 . 1 1 69 69 MET HG2 H 1 2.253 0.001 . . . . . . . . . . 4181 1 402 . 1 1 69 69 MET HG3 H 1 2.734 0.000 . . . . . . . . . . 4181 1 403 . 1 1 69 69 MET HE1 H 1 2.011 0.001 . . . . . . . . . . 4181 1 404 . 1 1 69 69 MET HE2 H 1 2.011 0.001 . . . . . . . . . . 4181 1 405 . 1 1 69 69 MET HE3 H 1 2.011 0.001 . . . . . . . . . . 4181 1 406 . 1 1 70 70 ASP H H 1 8.866 0.003 . . . . . . . . . . 4181 1 407 . 1 1 70 70 ASP HA H 1 4.466 0.000 . . . . . . . . . . 4181 1 408 . 1 1 70 70 ASP HB2 H 1 2.718 0.000 . . . . . . . . . . 4181 1 409 . 1 1 70 70 ASP HB3 H 1 2.912 0.001 . . . . . . . . . . 4181 1 410 . 1 1 71 71 ALA H H 1 7.599 0.000 . . . . . . . . . . 4181 1 411 . 1 1 71 71 ALA HA H 1 4.358 0.039 . . . . . . . . . . 4181 1 412 . 1 1 71 71 ALA HB1 H 1 1.704 0.001 . . . . . . . . . . 4181 1 413 . 1 1 71 71 ALA HB2 H 1 1.704 0.001 . . . . . . . . . . 4181 1 414 . 1 1 71 71 ALA HB3 H 1 1.704 0.001 . . . . . . . . . . 4181 1 415 . 1 1 72 72 GLY H H 1 7.666 0.000 . . . . . . . . . . 4181 1 416 . 1 1 72 72 GLY HA2 H 1 3.670 0.001 . . . . . . . . . . 4181 1 417 . 1 1 72 72 GLY HA3 H 1 4.277 0.001 . . . . . . . . . . 4181 1 418 . 1 1 73 73 TYR H H 1 7.881 0.000 . . . . . . . . . . 4181 1 419 . 1 1 73 73 TYR HA H 1 5.087 0.001 . . . . . . . . . . 4181 1 420 . 1 1 73 73 TYR HB2 H 1 2.612 0.001 . . . . . . . . . . 4181 1 421 . 1 1 73 73 TYR HB3 H 1 2.814 0.002 . . . . . . . . . . 4181 1 422 . 1 1 73 73 TYR HD1 H 1 7.329 0.000 . . . . . . . . . . 4181 1 423 . 1 1 73 73 TYR HD2 H 1 7.329 0.000 . . . . . . . . . . 4181 1 424 . 1 1 73 73 TYR HE1 H 1 6.749 0.001 . . . . . . . . . . 4181 1 425 . 1 1 73 73 TYR HE2 H 1 6.749 0.001 . . . . . . . . . . 4181 1 426 . 1 1 74 74 VAL H H 1 8.660 0.000 . . . . . . . . . . 4181 1 427 . 1 1 74 74 VAL HA H 1 5.099 0.004 . . . . . . . . . . 4181 1 428 . 1 1 74 74 VAL HB H 1 1.790 0.000 . . . . . . . . . . 4181 1 429 . 1 1 74 74 VAL HG21 H 1 0.531 0.000 . . . . . . . . . . 4181 1 430 . 1 1 74 74 VAL HG22 H 1 0.531 0.000 . . . . . . . . . . 4181 1 431 . 1 1 74 74 VAL HG23 H 1 0.531 0.000 . . . . . . . . . . 4181 1 432 . 1 1 74 74 VAL HG11 H 1 0.701 0.002 . . . . . . . . . . 4181 1 433 . 1 1 74 74 VAL HG12 H 1 0.701 0.002 . . . . . . . . . . 4181 1 434 . 1 1 74 74 VAL HG13 H 1 0.701 0.002 . . . . . . . . . . 4181 1 435 . 1 1 75 75 LEU H H 1 8.472 0.002 . . . . . . . . . . 4181 1 436 . 1 1 75 75 LEU HA H 1 4.257 0.000 . . . . . . . . . . 4181 1 437 . 1 1 75 75 LEU HB3 H 1 1.947 0.000 . . . . . . . . . . 4181 1 438 . 1 1 75 75 LEU HD11 H 1 1.024 0.000 . . . . . . . . . . 4181 1 439 . 1 1 75 75 LEU HD12 H 1 1.024 0.000 . . . . . . . . . . 4181 1 440 . 1 1 75 75 LEU HD13 H 1 1.024 0.000 . . . . . . . . . . 4181 1 441 . 1 1 76 76 THR H H 1 8.241 0.001 . . . . . . . . . . 4181 1 442 . 1 1 76 76 THR HA H 1 4.312 0.000 . . . . . . . . . . 4181 1 443 . 1 1 76 76 THR HB H 1 4.157 0.002 . . . . . . . . . . 4181 1 444 . 1 1 76 76 THR HG21 H 1 1.170 0.000 . . . . . . . . . . 4181 1 445 . 1 1 76 76 THR HG22 H 1 1.170 0.000 . . . . . . . . . . 4181 1 446 . 1 1 76 76 THR HG23 H 1 1.170 0.000 . . . . . . . . . . 4181 1 447 . 1 1 78 78 HIS HA H 1 5.887 0.000 . . . . . . . . . . 4181 1 448 . 1 1 78 78 HIS HB2 H 1 3.278 0.001 . . . . . . . . . . 4181 1 449 . 1 1 78 78 HIS HB3 H 1 3.734 0.000 . . . . . . . . . . 4181 1 450 . 1 1 79 79 ALA H H 1 6.316 0.001 . . . . . . . . . . 4181 1 451 . 1 1 79 79 ALA HA H 1 5.264 0.002 . . . . . . . . . . 4181 1 452 . 1 1 79 79 ALA HB1 H 1 1.073 0.001 . . . . . . . . . . 4181 1 453 . 1 1 79 79 ALA HB2 H 1 1.073 0.001 . . . . . . . . . . 4181 1 454 . 1 1 79 79 ALA HB3 H 1 1.073 0.001 . . . . . . . . . . 4181 1 455 . 1 1 80 80 TYR H H 1 9.080 0.000 . . . . . . . . . . 4181 1 456 . 1 1 80 80 TYR HA H 1 5.467 0.000 . . . . . . . . . . 4181 1 457 . 1 1 80 80 TYR HB2 H 1 2.736 0.001 . . . . . . . . . . 4181 1 458 . 1 1 80 80 TYR HB3 H 1 3.297 0.000 . . . . . . . . . . 4181 1 459 . 1 1 80 80 TYR HD1 H 1 6.964 0.000 . . . . . . . . . . 4181 1 460 . 1 1 80 80 TYR HD2 H 1 6.964 0.000 . . . . . . . . . . 4181 1 461 . 1 1 80 80 TYR HE1 H 1 6.277 0.000 . . . . . . . . . . 4181 1 462 . 1 1 80 80 TYR HE2 H 1 6.277 0.000 . . . . . . . . . . 4181 1 463 . 1 1 81 81 PRO HA H 1 4.788 0.002 . . . . . . . . . . 4181 1 464 . 1 1 81 81 PRO HB3 H 1 2.194 0.001 . . . . . . . . . . 4181 1 465 . 1 1 81 81 PRO HB2 H 1 1.998 0.004 . . . . . . . . . . 4181 1 466 . 1 1 81 81 PRO HG3 H 1 2.092 0.004 . . . . . . . . . . 4181 1 467 . 1 1 81 81 PRO HG2 H 1 2.421 0.003 . . . . . . . . . . 4181 1 468 . 1 1 81 81 PRO HD3 H 1 4.174 0.001 . . . . . . . . . . 4181 1 469 . 1 1 81 81 PRO HD2 H 1 4.398 0.001 . . . . . . . . . . 4181 1 470 . 1 1 82 82 THR H H 1 8.233 0.002 . . . . . . . . . . 4181 1 471 . 1 1 82 82 THR HA H 1 4.398 0.002 . . . . . . . . . . 4181 1 472 . 1 1 82 82 THR HB H 1 4.476 0.001 . . . . . . . . . . 4181 1 473 . 1 1 82 82 THR HG21 H 1 1.130 0.001 . . . . . . . . . . 4181 1 474 . 1 1 82 82 THR HG22 H 1 1.130 0.001 . . . . . . . . . . 4181 1 475 . 1 1 82 82 THR HG23 H 1 1.130 0.001 . . . . . . . . . . 4181 1 476 . 1 1 83 83 SER H H 1 7.747 0.001 . . . . . . . . . . 4181 1 477 . 1 1 83 83 SER HA H 1 3.278 0.000 . . . . . . . . . . 4181 1 478 . 1 1 83 83 SER HB3 H 1 4.003 0.000 . . . . . . . . . . 4181 1 479 . 1 1 83 83 SER HB2 H 1 3.711 0.001 . . . . . . . . . . 4181 1 480 . 1 1 84 84 ASP H H 1 8.399 0.000 . . . . . . . . . . 4181 1 481 . 1 1 84 84 ASP HA H 1 5.363 0.000 . . . . . . . . . . 4181 1 482 . 1 1 84 84 ASP HB3 H 1 2.603 0.000 . . . . . . . . . . 4181 1 483 . 1 1 84 84 ASP HB2 H 1 2.834 0.001 . . . . . . . . . . 4181 1 484 . 1 1 85 85 VAL H H 1 9.038 0.001 . . . . . . . . . . 4181 1 485 . 1 1 85 85 VAL HA H 1 5.199 0.000 . . . . . . . . . . 4181 1 486 . 1 1 85 85 VAL HB H 1 2.125 0.001 . . . . . . . . . . 4181 1 487 . 1 1 86 86 VAL H H 1 8.367 0.001 . . . . . . . . . . 4181 1 488 . 1 1 86 86 VAL HA H 1 5.227 0.001 . . . . . . . . . . 4181 1 489 . 1 1 86 86 VAL HB H 1 1.953 0.000 . . . . . . . . . . 4181 1 490 . 1 1 86 86 VAL HG11 H 1 0.860 0.001 . . . . . . . . . . 4181 1 491 . 1 1 86 86 VAL HG12 H 1 0.860 0.001 . . . . . . . . . . 4181 1 492 . 1 1 86 86 VAL HG13 H 1 0.860 0.001 . . . . . . . . . . 4181 1 493 . 1 1 86 86 VAL HG21 H 1 0.915 0.000 . . . . . . . . . . 4181 1 494 . 1 1 86 86 VAL HG22 H 1 0.915 0.000 . . . . . . . . . . 4181 1 495 . 1 1 86 86 VAL HG23 H 1 0.915 0.000 . . . . . . . . . . 4181 1 496 . 1 1 87 87 ILE H H 1 9.253 0.000 . . . . . . . . . . 4181 1 497 . 1 1 87 87 ILE HA H 1 4.866 0.001 . . . . . . . . . . 4181 1 498 . 1 1 87 87 ILE HB H 1 1.617 0.000 . . . . . . . . . . 4181 1 499 . 1 1 87 87 ILE HG21 H 1 0.701 0.000 . . . . . . . . . . 4181 1 500 . 1 1 87 87 ILE HG22 H 1 0.701 0.000 . . . . . . . . . . 4181 1 501 . 1 1 87 87 ILE HG23 H 1 0.701 0.000 . . . . . . . . . . 4181 1 502 . 1 1 87 87 ILE HG12 H 1 0.800 0.000 . . . . . . . . . . 4181 1 503 . 1 1 87 87 ILE HG13 H 1 0.537 0.000 . . . . . . . . . . 4181 1 504 . 1 1 88 88 GLU H H 1 9.428 0.000 . . . . . . . . . . 4181 1 505 . 1 1 88 88 GLU HA H 1 5.233 0.000 . . . . . . . . . . 4181 1 506 . 1 1 88 88 GLU HB3 H 1 1.918 0.000 . . . . . . . . . . 4181 1 507 . 1 1 88 88 GLU HB2 H 1 2.097 0.000 . . . . . . . . . . 4181 1 508 . 1 1 88 88 GLU HG2 H 1 2.250 0.001 . . . . . . . . . . 4181 1 509 . 1 1 88 88 GLU HG3 H 1 2.358 0.000 . . . . . . . . . . 4181 1 510 . 1 1 89 89 THR H H 1 8.233 0.000 . . . . . . . . . . 4181 1 511 . 1 1 89 89 THR HA H 1 4.577 0.001 . . . . . . . . . . 4181 1 512 . 1 1 89 89 THR HB H 1 4.781 0.000 . . . . . . . . . . 4181 1 513 . 1 1 89 89 THR HG21 H 1 1.182 0.001 . . . . . . . . . . 4181 1 514 . 1 1 89 89 THR HG22 H 1 1.182 0.001 . . . . . . . . . . 4181 1 515 . 1 1 89 89 THR HG23 H 1 1.182 0.001 . . . . . . . . . . 4181 1 516 . 1 1 89 89 THR HG1 H 1 8.903 0.000 . . . . . . . . . . 4181 1 517 . 1 1 90 90 HIS H H 1 9.231 0.000 . . . . . . . . . . 4181 1 518 . 1 1 90 90 HIS HA H 1 4.519 0.001 . . . . . . . . . . 4181 1 519 . 1 1 90 90 HIS HB2 H 1 3.307 0.000 . . . . . . . . . . 4181 1 520 . 1 1 90 90 HIS HB3 H 1 3.307 0.000 . . . . . . . . . . 4181 1 521 . 1 1 90 90 HIS HE1 H 1 7.897 0.001 . . . . . . . . . . 4181 1 522 . 1 1 90 90 HIS HD1 H 1 7.177 0.000 . . . . . . . . . . 4181 1 523 . 1 1 91 91 LYS H H 1 7.529 0.000 . . . . . . . . . . 4181 1 524 . 1 1 91 91 LYS HA H 1 4.704 0.001 . . . . . . . . . . 4181 1 525 . 1 1 91 91 LYS HB2 H 1 1.224 0.000 . . . . . . . . . . 4181 1 526 . 1 1 91 91 LYS HB3 H 1 1.224 0.000 . . . . . . . . . . 4181 1 527 . 1 1 91 91 LYS HG2 H 1 1.371 0.000 . . . . . . . . . . 4181 1 528 . 1 1 91 91 LYS HG3 H 1 2.246 0.002 . . . . . . . . . . 4181 1 529 . 1 1 91 91 LYS HD2 H 1 1.577 0.006 . . . . . . . . . . 4181 1 530 . 1 1 91 91 LYS HD3 H 1 1.701 0.000 . . . . . . . . . . 4181 1 531 . 1 1 91 91 LYS HE2 H 1 2.893 0.000 . . . . . . . . . . 4181 1 532 . 1 1 91 91 LYS HE3 H 1 2.893 0.000 . . . . . . . . . . 4181 1 533 . 1 1 92 92 GLU H H 1 8.368 0.002 . . . . . . . . . . 4181 1 534 . 1 1 92 92 GLU HA H 1 3.600 0.002 . . . . . . . . . . 4181 1 535 . 1 1 92 92 GLU HB3 H 1 1.885 0.000 . . . . . . . . . . 4181 1 536 . 1 1 92 92 GLU HB2 H 1 2.214 0.001 . . . . . . . . . . 4181 1 537 . 1 1 92 92 GLU HG2 H 1 1.994 0.001 . . . . . . . . . . 4181 1 538 . 1 1 92 92 GLU HG3 H 1 1.994 0.001 . . . . . . . . . . 4181 1 539 . 1 1 93 93 GLU H H 1 8.684 0.000 . . . . . . . . . . 4181 1 540 . 1 1 93 93 GLU HA H 1 4.040 0.001 . . . . . . . . . . 4181 1 541 . 1 1 93 93 GLU HB2 H 1 2.060 0.000 . . . . . . . . . . 4181 1 542 . 1 1 93 93 GLU HB3 H 1 2.060 0.000 . . . . . . . . . . 4181 1 543 . 1 1 93 93 GLU HG2 H 1 2.285 0.000 . . . . . . . . . . 4181 1 544 . 1 1 93 93 GLU HG3 H 1 2.285 0.000 . . . . . . . . . . 4181 1 545 . 1 1 94 94 GLU H H 1 7.848 0.000 . . . . . . . . . . 4181 1 546 . 1 1 94 94 GLU HA H 1 4.229 0.000 . . . . . . . . . . 4181 1 547 . 1 1 94 94 GLU HB2 H 1 2.075 0.000 . . . . . . . . . . 4181 1 548 . 1 1 94 94 GLU HB3 H 1 2.075 0.000 . . . . . . . . . . 4181 1 549 . 1 1 94 94 GLU HG2 H 1 2.407 0.000 . . . . . . . . . . 4181 1 550 . 1 1 94 94 GLU HG3 H 1 2.407 0.000 . . . . . . . . . . 4181 1 551 . 1 1 95 95 ILE H H 1 7.552 0.000 . . . . . . . . . . 4181 1 552 . 1 1 95 95 ILE HA H 1 4.259 0.001 . . . . . . . . . . 4181 1 553 . 1 1 95 95 ILE HB H 1 1.988 0.001 . . . . . . . . . . 4181 1 554 . 1 1 95 95 ILE HG21 H 1 0.169 0.001 . . . . . . . . . . 4181 1 555 . 1 1 95 95 ILE HG22 H 1 0.169 0.001 . . . . . . . . . . 4181 1 556 . 1 1 95 95 ILE HG23 H 1 0.169 0.001 . . . . . . . . . . 4181 1 557 . 1 1 95 95 ILE HG12 H 1 0.953 0.001 . . . . . . . . . . 4181 1 558 . 1 1 95 95 ILE HG13 H 1 1.224 0.001 . . . . . . . . . . 4181 1 559 . 1 1 95 95 ILE HD11 H 1 0.535 0.001 . . . . . . . . . . 4181 1 560 . 1 1 95 95 ILE HD12 H 1 0.535 0.001 . . . . . . . . . . 4181 1 561 . 1 1 95 95 ILE HD13 H 1 0.535 0.001 . . . . . . . . . . 4181 1 562 . 1 1 96 96 VAL H H 1 7.011 0.001 . . . . . . . . . . 4181 1 563 . 1 1 96 96 VAL HA H 1 4.178 0.001 . . . . . . . . . . 4181 1 564 . 1 1 96 96 VAL HB H 1 2.178 0.000 . . . . . . . . . . 4181 1 565 . 1 1 96 96 VAL HG21 H 1 0.861 0.000 . . . . . . . . . . 4181 1 566 . 1 1 96 96 VAL HG22 H 1 0.861 0.000 . . . . . . . . . . 4181 1 567 . 1 1 96 96 VAL HG23 H 1 0.861 0.000 . . . . . . . . . . 4181 1 568 . 1 1 96 96 VAL HG11 H 1 0.941 0.001 . . . . . . . . . . 4181 1 569 . 1 1 96 96 VAL HG12 H 1 0.941 0.001 . . . . . . . . . . 4181 1 570 . 1 1 96 96 VAL HG13 H 1 0.941 0.001 . . . . . . . . . . 4181 1 stop_ save_