data_5148 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5148 _Entry.Title ; NMR Structure of the [2Fe-2S] Ferredoxin Domain from Soluble Methane Monooxygenase Reductase and Interaction with its Hydroxylase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-12 _Entry.Accession_date 2001-09-13 _Entry.Last_release_date 2002-01-23 _Entry.Original_release_date 2002-01-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 J. Muller . . . 5148 2 A. Lugovskoy . A. . 5148 3 G. Wagner . . . 5148 4 S. Lippard . J. . 5148 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5148 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 494 5148 '13C chemical shifts' 312 5148 '15N chemical shifts' 79 5148 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 . . 2002-01-23 2001-09-12 original author . 5148 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5148 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21633978 _Citation.DOI . _Citation.PubMed_ID 11772001 _Citation.Full_citation . _Citation.Title ; NMR Structure of the [2Fe-2S] Ferredoxin Domain from Soluble Methane Monooxygenase Reductase and Interaction with its Hydroxylase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 42 _Citation.Page_last 51 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Muller . . . 5148 1 2 A. Lugovskoy . A. . 5148 1 3 G. Wagner . . . 5148 1 4 S. Lippard . J. . 5148 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '[2Fe-2S] ferredoxin' 5148 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MMOR _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MMOR _Assembly.Entry_ID 5148 _Assembly.ID 1 _Assembly.Name 'METHANE MONOOXYGENASE COMPONENT 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 yes _Assembly.Thiol_state 'other bound, and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 1.14.13.25 _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 5148 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 'methane monooxygenase component C' 1 $MMOR . . . native . . . . . 5148 1 2 'FE2/S2 CLUSTER' 2 $FES . . . native . . . . . 5148 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 'metal coordination' single . 2 . 2 FES 1 1 FE1 . 1 . 1 CYS 42 42 SG . . . . . . . . . . 5148 1 2 'metal coordination' single . 2 . 2 FES 1 1 FE1 . 1 . 1 CYS 47 47 SG . . . . . . . . . . 5148 1 3 'metal coordination' single . 2 . 2 FES 1 1 FE2 . 1 . 1 CYS 50 50 SG . . . . . . . . . . 5148 1 4 'metal coordination' single . 2 . 2 FES 1 1 FE2 . 1 . 1 CYS 82 82 SG . . . . . . . . . . 5148 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'METHANE MONOOXYGENASE COMPONENT C' system 5148 1 MMOR abbreviation 5148 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MMOR _Entity.Sf_category entity _Entity.Sf_framecode MMOR _Entity.Entry_ID 5148 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '[2Fe-2S] domain of Methane Monooxygenase Reductase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQRVHTITAVTEDGESLRFE CRSDEDVITAALRQNIFLMS SCREGGCATCKALCSEGDYD LKGCSVQALPPEEEEEGLVL LCRTYPKTDLEIELPYTH ; _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 98 _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1JQ4 . "[2fe-2s] Domain Of Methane Monooxygenase Reductase From Methylococcus Capsulatus (Bath)" . . . . . 100.00 98 100.00 100.00 5.61e-64 . . . . 5148 1 2 no GB AAB62391 . "methane monooxygenase component C [Methylococcus capsulatus]" . . . . . 100.00 348 100.00 100.00 6.62e-62 . . . . 5148 1 3 no GB AAU92722 . "methane monooxygenase, C subunit [Methylococcus capsulatus str. Bath]" . . . . . 100.00 348 100.00 100.00 6.62e-62 . . . . 5148 1 4 no REF WP_010960487 . "methane monooxygenase [Methylococcus capsulatus]" . . . . . 100.00 348 100.00 100.00 6.62e-62 . . . . 5148 1 5 no REF YP_113665 . "methane monooxygenase subunit C [Methylococcus capsulatus str. Bath]" . . . . . 100.00 348 100.00 100.00 6.62e-62 . . . . 5148 1 6 no SP P22868 . "RecName: Full=Methane monooxygenase component C; AltName: Full=Methane hydroxylase; AltName: Full=Methane monooxygenase reducta" . . . . . 100.00 348 100.00 100.00 6.62e-62 . . . . 5148 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '[2Fe-2S] domain of Methane Monooxygenase Reductase' common 5148 1 MMOR-Fd abbreviation 5148 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5148 1 2 . GLN . 5148 1 3 . ARG . 5148 1 4 . VAL . 5148 1 5 . HIS . 5148 1 6 . THR . 5148 1 7 . ILE . 5148 1 8 . THR . 5148 1 9 . ALA . 5148 1 10 . VAL . 5148 1 11 . THR . 5148 1 12 . GLU . 5148 1 13 . ASP . 5148 1 14 . GLY . 5148 1 15 . GLU . 5148 1 16 . SER . 5148 1 17 . LEU . 5148 1 18 . ARG . 5148 1 19 . PHE . 5148 1 20 . GLU . 5148 1 21 . CYS . 5148 1 22 . ARG . 5148 1 23 . SER . 5148 1 24 . ASP . 5148 1 25 . GLU . 5148 1 26 . ASP . 5148 1 27 . VAL . 5148 1 28 . ILE . 5148 1 29 . THR . 5148 1 30 . ALA . 5148 1 31 . ALA . 5148 1 32 . LEU . 5148 1 33 . ARG . 5148 1 34 . GLN . 5148 1 35 . ASN . 5148 1 36 . ILE . 5148 1 37 . PHE . 5148 1 38 . LEU . 5148 1 39 . MET . 5148 1 40 . SER . 5148 1 41 . SER . 5148 1 42 . CYS . 5148 1 43 . ARG . 5148 1 44 . GLU . 5148 1 45 . GLY . 5148 1 46 . GLY . 5148 1 47 . CYS . 5148 1 48 . ALA . 5148 1 49 . THR . 5148 1 50 . CYS . 5148 1 51 . LYS . 5148 1 52 . ALA . 5148 1 53 . LEU . 5148 1 54 . CYS . 5148 1 55 . SER . 5148 1 56 . GLU . 5148 1 57 . GLY . 5148 1 58 . ASP . 5148 1 59 . TYR . 5148 1 60 . ASP . 5148 1 61 . LEU . 5148 1 62 . LYS . 5148 1 63 . GLY . 5148 1 64 . CYS . 5148 1 65 . SER . 5148 1 66 . VAL . 5148 1 67 . GLN . 5148 1 68 . ALA . 5148 1 69 . LEU . 5148 1 70 . PRO . 5148 1 71 . PRO . 5148 1 72 . GLU . 5148 1 73 . GLU . 5148 1 74 . GLU . 5148 1 75 . GLU . 5148 1 76 . GLU . 5148 1 77 . GLY . 5148 1 78 . LEU . 5148 1 79 . VAL . 5148 1 80 . LEU . 5148 1 81 . LEU . 5148 1 82 . CYS . 5148 1 83 . ARG . 5148 1 84 . THR . 5148 1 85 . TYR . 5148 1 86 . PRO . 5148 1 87 . LYS . 5148 1 88 . THR . 5148 1 89 . ASP . 5148 1 90 . LEU . 5148 1 91 . GLU . 5148 1 92 . ILE . 5148 1 93 . GLU . 5148 1 94 . LEU . 5148 1 95 . PRO . 5148 1 96 . TYR . 5148 1 97 . THR . 5148 1 98 . HIS . 5148 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5148 1 . GLN 2 2 5148 1 . ARG 3 3 5148 1 . VAL 4 4 5148 1 . HIS 5 5 5148 1 . THR 6 6 5148 1 . ILE 7 7 5148 1 . THR 8 8 5148 1 . ALA 9 9 5148 1 . VAL 10 10 5148 1 . THR 11 11 5148 1 . GLU 12 12 5148 1 . ASP 13 13 5148 1 . GLY 14 14 5148 1 . GLU 15 15 5148 1 . SER 16 16 5148 1 . LEU 17 17 5148 1 . ARG 18 18 5148 1 . PHE 19 19 5148 1 . GLU 20 20 5148 1 . CYS 21 21 5148 1 . ARG 22 22 5148 1 . SER 23 23 5148 1 . ASP 24 24 5148 1 . GLU 25 25 5148 1 . ASP 26 26 5148 1 . VAL 27 27 5148 1 . ILE 28 28 5148 1 . THR 29 29 5148 1 . ALA 30 30 5148 1 . ALA 31 31 5148 1 . LEU 32 32 5148 1 . ARG 33 33 5148 1 . GLN 34 34 5148 1 . ASN 35 35 5148 1 . ILE 36 36 5148 1 . PHE 37 37 5148 1 . LEU 38 38 5148 1 . MET 39 39 5148 1 . SER 40 40 5148 1 . SER 41 41 5148 1 . CYS 42 42 5148 1 . ARG 43 43 5148 1 . GLU 44 44 5148 1 . GLY 45 45 5148 1 . GLY 46 46 5148 1 . CYS 47 47 5148 1 . ALA 48 48 5148 1 . THR 49 49 5148 1 . CYS 50 50 5148 1 . LYS 51 51 5148 1 . ALA 52 52 5148 1 . LEU 53 53 5148 1 . CYS 54 54 5148 1 . SER 55 55 5148 1 . GLU 56 56 5148 1 . GLY 57 57 5148 1 . ASP 58 58 5148 1 . TYR 59 59 5148 1 . ASP 60 60 5148 1 . LEU 61 61 5148 1 . LYS 62 62 5148 1 . GLY 63 63 5148 1 . CYS 64 64 5148 1 . SER 65 65 5148 1 . VAL 66 66 5148 1 . GLN 67 67 5148 1 . ALA 68 68 5148 1 . LEU 69 69 5148 1 . PRO 70 70 5148 1 . PRO 71 71 5148 1 . GLU 72 72 5148 1 . GLU 73 73 5148 1 . GLU 74 74 5148 1 . GLU 75 75 5148 1 . GLU 76 76 5148 1 . GLY 77 77 5148 1 . LEU 78 78 5148 1 . VAL 79 79 5148 1 . LEU 80 80 5148 1 . LEU 81 81 5148 1 . CYS 82 82 5148 1 . ARG 83 83 5148 1 . THR 84 84 5148 1 . TYR 85 85 5148 1 . PRO 86 86 5148 1 . LYS 87 87 5148 1 . THR 88 88 5148 1 . ASP 89 89 5148 1 . LEU 90 90 5148 1 . GLU 91 91 5148 1 . ILE 92 92 5148 1 . GLU 93 93 5148 1 . LEU 94 94 5148 1 . PRO 95 95 5148 1 . TYR 96 96 5148 1 . THR 97 97 5148 1 . HIS 98 98 5148 1 stop_ save_ save_FES _Entity.Sf_category entity _Entity.Sf_framecode FES _Entity.Entry_ID 5148 _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 . 5148 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 5148 _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 $MMOR . 414 organism . 'Methylococcus capsulatus' 'Methylococcus capsulatus' . . Bacteria . Methylococcus capsulatus (Bath) . . . . . . . . . . . . . . . . . . . . 5148 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 5148 _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 $MMOR . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pRED-Fd . . . . . . 5148 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 5148 _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 Mon Jun 13 14:37:28 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 5148 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 5148 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 5148 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5148 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 5148 FES InChI=1S/2Fe.2S InChI InChI 1.03 5148 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 5148 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 di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 5148 FES 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5148 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 . 5148 FES FE2 . FE2 . . FE . . N 0 . . . . no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 5148 FES S1 . S1 . . S . . N 0 . . . . no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 5148 FES S2 . S2 . . S . . N 0 . . . . no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 5148 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 . 5148 FES 2 . SING FE1 S2 no N 2 . 5148 FES 3 . SING FE2 S1 no N 3 . 5148 FES 4 . SING FE2 S2 no N 4 . 5148 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5148 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; A proprietary protease inhibitor tablet has been used ("Complete Mini EDTA free" from Roche Diagnostics, Germany). ; _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 '[2Fe-2S] domain of Methane Monooxygenase Reductase' '[U-13C; U-15N; U-70% 2H]' . . 1 $MMOR . . 0.5 . . mM . . . . 5148 1 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5148 1 3 DTT . . . . . . . 1 . . mM . . . . 5148 1 4 'sodium dithionite' . . . . . . . 1.5 . . mM . . . . 5148 1 5 NaN3 . . . . . . . 0.1 . . % . . . . 5148 1 6 'protease inhibitor' . . . . . . . 1 . . x . . . . 5148 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5148 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.1 na 5148 1 temperature 298 1 K 5148 1 'ionic strength' 50 . mM 5148 1 pressure 1 . atm 5148 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5148 _Software.ID 1 _Software.Name FELIX _Software.Version 97.0 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5148 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5148 _Software.ID 2 _Software.Name DYANA _Software.Version 1.5 _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5148 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5148 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.84 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5148 3 stop_ save_ save_XEasy _Software.Sf_category software _Software.Sf_framecode XEasy _Software.Entry_ID 5148 _Software.ID 4 _Software.Name XEasy _Software.Version 1.3.9 _Software.Details 'Xia, Bartels' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5148 4 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5148 _Software.ID 5 _Software.Name VNMR _Software.Version 5.1A _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5148 5 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5148 _Software.ID 6 _Software.Name XWINNMR _Software.Version 2.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5148 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5148 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY-INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5148 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5148 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 5148 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity-Plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 5148 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_6 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_6 _NMR_spectrometer.Entry_ID 5148 _NMR_spectrometer.ID 6 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5148 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian UNITY-INOVA . 750 . . . 5148 1 2 NMR_spectrometer_2 Varian INOVA . 500 . . . 5148 1 3 NMR_spectrometer_3 Varian Unity . 500 . . . 5148 1 4 NMR_spectrometer_4 Varian Unity-Plus . 400 . . . 5148 1 5 NMR_spectrometer_5 Bruker DRX . 600 . . . 5148 1 6 NMR_spectrometer_6 Bruker DRX . 500 . . . 5148 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 5148 _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 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1 2 HN(CO)CA . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1 3 HN(CA)CB . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1 4 HN(COCA)CB . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1 5 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1 6 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1 7 '15N NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1 8 '13C NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1 9 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1 10 '15N TOCSY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1 11 '15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1 12 H(C-CO)NH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1 13 (H)C(CO)NH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 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 5148 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _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 5148 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HN(CO)CA _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 5148 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(CA)CB _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 5148 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(COCA)CB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5148 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5148 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5148 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '15N NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5148 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '13C NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5148 _NMR_spec_expt.ID 9 _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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5148 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '15N TOCSY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5148 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5148 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name H(C-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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5148 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name (H)C(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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5148 _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 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 5148 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5148 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5148 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_cs_MMOR _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode cs_MMOR _Assigned_chem_shift_list.Entry_ID 5148 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 HNCA 1 $sample_1 . 5148 1 2 HN(CO)CA 1 $sample_1 . 5148 1 3 HN(CA)CB 1 $sample_1 . 5148 1 4 HN(COCA)CB 1 $sample_1 . 5148 1 5 HNCO 1 $sample_1 . 5148 1 6 HCCH-TOCSY 1 $sample_1 . 5148 1 7 '15N NOESY-HSQC' 1 $sample_1 . 5148 1 8 '13C NOESY-HSQC' 1 $sample_1 . 5148 1 9 NOESY 1 $sample_1 . 5148 1 10 '15N TOCSY-HSQC' 1 $sample_1 . 5148 1 11 '15N HSQC' 1 $sample_1 . 5148 1 12 H(C-CO)NH-TOCSY 1 $sample_1 . 5148 1 13 (H)C(CO)NH-TOCSY 1 $sample_1 . 5148 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 2 2 GLN CA C 13 55.172 . . 1 . . . . . . . . 5148 1 2 . 1 1 2 2 GLN HA H 1 4.66 . . 1 . . . . . . . . 5148 1 3 . 1 1 2 2 GLN CB C 13 28.825 . . 1 . . . . . . . . 5148 1 4 . 1 1 2 2 GLN C C 13 175.033 . . 1 . . . . . . . . 5148 1 5 . 1 1 3 3 ARG N N 15 123.131 . . 1 . . . . . . . . 5148 1 6 . 1 1 3 3 ARG H H 1 8.32 . . 1 . . . . . . . . 5148 1 7 . 1 1 3 3 ARG CA C 13 55.201 . . 1 . . . . . . . . 5148 1 8 . 1 1 3 3 ARG HA H 1 4.21 . . 1 . . . . . . . . 5148 1 9 . 1 1 3 3 ARG CB C 13 30.763 . . 1 . . . . . . . . 5148 1 10 . 1 1 3 3 ARG HB2 H 1 1.547 . . 1 . . . . . . . . 5148 1 11 . 1 1 3 3 ARG CG C 13 26.913 . . 1 . . . . . . . . 5148 1 12 . 1 1 3 3 ARG HG2 H 1 1.424 . . 2 . . . . . . . . 5148 1 13 . 1 1 3 3 ARG HG3 H 1 1.39 . . 2 . . . . . . . . 5148 1 14 . 1 1 3 3 ARG CD C 13 43.041 . . 1 . . . . . . . . 5148 1 15 . 1 1 3 3 ARG HD2 H 1 3.117 . . 1 . . . . . . . . 5148 1 16 . 1 1 3 3 ARG C C 13 174.511 . . 1 . . . . . . . . 5148 1 17 . 1 1 4 4 VAL N N 15 119.862 . . 1 . . . . . . . . 5148 1 18 . 1 1 4 4 VAL H H 1 7.768 . . 1 . . . . . . . . 5148 1 19 . 1 1 4 4 VAL CA C 13 60.918 . . 1 . . . . . . . . 5148 1 20 . 1 1 4 4 VAL HA H 1 3.906 . . 1 . . . . . . . . 5148 1 21 . 1 1 4 4 VAL CB C 13 32.702 . . 1 . . . . . . . . 5148 1 22 . 1 1 4 4 VAL HB H 1 1.689 . . 1 . . . . . . . . 5148 1 23 . 1 1 4 4 VAL HG11 H 1 0.676 . . 1 . . . . . . . . 5148 1 24 . 1 1 4 4 VAL HG12 H 1 0.676 . . 1 . . . . . . . . 5148 1 25 . 1 1 4 4 VAL HG13 H 1 0.676 . . 1 . . . . . . . . 5148 1 26 . 1 1 4 4 VAL HG21 H 1 0.68 . . 1 . . . . . . . . 5148 1 27 . 1 1 4 4 VAL HG22 H 1 0.68 . . 1 . . . . . . . . 5148 1 28 . 1 1 4 4 VAL HG23 H 1 0.68 . . 1 . . . . . . . . 5148 1 29 . 1 1 4 4 VAL CG1 C 13 20.804 . . 1 . . . . . . . . 5148 1 30 . 1 1 4 4 VAL CG2 C 13 20.747 . . 1 . . . . . . . . 5148 1 31 . 1 1 4 4 VAL C C 13 173.685 . . 1 . . . . . . . . 5148 1 32 . 1 1 5 5 HIS N N 15 125.934 . . 1 . . . . . . . . 5148 1 33 . 1 1 5 5 HIS H H 1 8.128 . . 1 . . . . . . . . 5148 1 34 . 1 1 5 5 HIS CA C 13 54.206 . . 1 . . . . . . . . 5148 1 35 . 1 1 5 5 HIS HA H 1 4.748 . . 1 . . . . . . . . 5148 1 36 . 1 1 5 5 HIS CB C 13 32.218 . . 1 . . . . . . . . 5148 1 37 . 1 1 5 5 HIS HB2 H 1 2.874 . . 2 . . . . . . . . 5148 1 38 . 1 1 5 5 HIS HB3 H 1 2.47 . . 2 . . . . . . . . 5148 1 39 . 1 1 5 5 HIS HD2 H 1 6.389 . . 1 . . . . . . . . 5148 1 40 . 1 1 5 5 HIS C C 13 173.989 . . 1 . . . . . . . . 5148 1 41 . 1 1 6 6 THR N N 15 117.95 . . 1 . . . . . . . . 5148 1 42 . 1 1 6 6 THR H H 1 9.016 . . 1 . . . . . . . . 5148 1 43 . 1 1 6 6 THR CA C 13 62.409 . . 1 . . . . . . . . 5148 1 44 . 1 1 6 6 THR HA H 1 4.326 . . 1 . . . . . . . . 5148 1 45 . 1 1 6 6 THR CB C 13 68.815 . . 1 . . . . . . . . 5148 1 46 . 1 1 6 6 THR HB H 1 3.653 . . 1 . . . . . . . . 5148 1 47 . 1 1 6 6 THR HG21 H 1 0.853 . . 1 . . . . . . . . 5148 1 48 . 1 1 6 6 THR HG22 H 1 0.853 . . 1 . . . . . . . . 5148 1 49 . 1 1 6 6 THR HG23 H 1 0.853 . . 1 . . . . . . . . 5148 1 50 . 1 1 6 6 THR CG2 C 13 21.591 . . 1 . . . . . . . . 5148 1 51 . 1 1 6 6 THR C C 13 173.076 . . 1 . . . . . . . . 5148 1 52 . 1 1 7 7 ILE N N 15 129.224 . . 1 . . . . . . . . 5148 1 53 . 1 1 7 7 ILE H H 1 9.137 . . 1 . . . . . . . . 5148 1 54 . 1 1 7 7 ILE CA C 13 56.78 . . 1 . . . . . . . . 5148 1 55 . 1 1 7 7 ILE HA H 1 4.189 . . 1 . . . . . . . . 5148 1 56 . 1 1 7 7 ILE CB C 13 34.399 . . 1 . . . . . . . . 5148 1 57 . 1 1 7 7 ILE HB H 1 0.361 . . 1 . . . . . . . . 5148 1 58 . 1 1 7 7 ILE HG21 H 1 0.247 . . 1 . . . . . . . . 5148 1 59 . 1 1 7 7 ILE HG22 H 1 0.247 . . 1 . . . . . . . . 5148 1 60 . 1 1 7 7 ILE HG23 H 1 0.247 . . 1 . . . . . . . . 5148 1 61 . 1 1 7 7 ILE CG2 C 13 17.885 . . 1 . . . . . . . . 5148 1 62 . 1 1 7 7 ILE CG1 C 13 17.885 . . 1 . . . . . . . . 5148 1 63 . 1 1 7 7 ILE HG12 H 1 1.098 . . 2 . . . . . . . . 5148 1 64 . 1 1 7 7 ILE HG13 H 1 0.559 . . 2 . . . . . . . . 5148 1 65 . 1 1 7 7 ILE HD11 H 1 0.37 . . 1 . . . . . . . . 5148 1 66 . 1 1 7 7 ILE HD12 H 1 0.37 . . 1 . . . . . . . . 5148 1 67 . 1 1 7 7 ILE HD13 H 1 0.37 . . 1 . . . . . . . . 5148 1 68 . 1 1 7 7 ILE CD1 C 13 9.257 . . 1 . . . . . . . . 5148 1 69 . 1 1 8 8 THR N N 15 122.134 . . 1 . . . . . . . . 5148 1 70 . 1 1 8 8 THR H H 1 8.264 . . 1 . . . . . . . . 5148 1 71 . 1 1 8 8 THR CA C 13 61.166 . . 1 . . . . . . . . 5148 1 72 . 1 1 8 8 THR HA H 1 4.75 . . 1 . . . . . . . . 5148 1 73 . 1 1 8 8 THR CB C 13 68.815 . . 1 . . . . . . . . 5148 1 74 . 1 1 8 8 THR HB H 1 3.951 . . 1 . . . . . . . . 5148 1 75 . 1 1 8 8 THR HG21 H 1 0.975 . . 1 . . . . . . . . 5148 1 76 . 1 1 8 8 THR HG22 H 1 0.975 . . 1 . . . . . . . . 5148 1 77 . 1 1 8 8 THR HG23 H 1 0.975 . . 1 . . . . . . . . 5148 1 78 . 1 1 8 8 THR CG2 C 13 20.794 . . 1 . . . . . . . . 5148 1 79 . 1 1 8 8 THR C C 13 172.684 . . 1 . . . . . . . . 5148 1 80 . 1 1 9 9 ALA N N 15 130.097 . . 1 . . . . . . . . 5148 1 81 . 1 1 9 9 ALA H H 1 9.387 . . 1 . . . . . . . . 5148 1 82 . 1 1 9 9 ALA CA C 13 48.957 . . 1 . . . . . . . . 5148 1 83 . 1 1 9 9 ALA HA H 1 5.352 . . 1 . . . . . . . . 5148 1 84 . 1 1 9 9 ALA HB1 H 1 1.127 . . 1 . . . . . . . . 5148 1 85 . 1 1 9 9 ALA HB2 H 1 1.127 . . 1 . . . . . . . . 5148 1 86 . 1 1 9 9 ALA HB3 H 1 1.127 . . 1 . . . . . . . . 5148 1 87 . 1 1 9 9 ALA CB C 13 19.857 . . 1 . . . . . . . . 5148 1 88 . 1 1 9 9 ALA C C 13 175.121 . . 1 . . . . . . . . 5148 1 89 . 1 1 10 10 VAL N N 15 122.291 . . 1 . . . . . . . . 5148 1 90 . 1 1 10 10 VAL H H 1 8.653 . . 1 . . . . . . . . 5148 1 91 . 1 1 10 10 VAL CA C 13 59.675 . . 1 . . . . . . . . 5148 1 92 . 1 1 10 10 VAL HA H 1 5.124 . . 1 . . . . . . . . 5148 1 93 . 1 1 10 10 VAL CB C 13 33.187 . . 1 . . . . . . . . 5148 1 94 . 1 1 10 10 VAL HB H 1 1.914 . . 1 . . . . . . . . 5148 1 95 . 1 1 10 10 VAL HG11 H 1 0.901 . . 1 . . . . . . . . 5148 1 96 . 1 1 10 10 VAL HG12 H 1 0.901 . . 1 . . . . . . . . 5148 1 97 . 1 1 10 10 VAL HG13 H 1 0.901 . . 1 . . . . . . . . 5148 1 98 . 1 1 10 10 VAL HG21 H 1 0.804 . . 1 . . . . . . . . 5148 1 99 . 1 1 10 10 VAL HG22 H 1 0.804 . . 1 . . . . . . . . 5148 1 100 . 1 1 10 10 VAL HG23 H 1 0.804 . . 1 . . . . . . . . 5148 1 101 . 1 1 10 10 VAL CG1 C 13 20.539 . . 1 . . . . . . . . 5148 1 102 . 1 1 10 10 VAL CG2 C 13 20.779 . . 1 . . . . . . . . 5148 1 103 . 1 1 10 10 VAL C C 13 177.077 . . 1 . . . . . . . . 5148 1 104 . 1 1 11 11 THR N N 15 116.682 . . 1 . . . . . . . . 5148 1 105 . 1 1 11 11 THR H H 1 8.712 . . 1 . . . . . . . . 5148 1 106 . 1 1 11 11 THR CA C 13 60.698 . . 1 . . . . . . . . 5148 1 107 . 1 1 11 11 THR HA H 1 4.515 . . 1 . . . . . . . . 5148 1 108 . 1 1 11 11 THR CB C 13 70.269 . . 1 . . . . . . . . 5148 1 109 . 1 1 11 11 THR HB H 1 4.889 . . 1 . . . . . . . . 5148 1 110 . 1 1 11 11 THR HG21 H 1 1.076 . . 1 . . . . . . . . 5148 1 111 . 1 1 11 11 THR HG22 H 1 1.076 . . 1 . . . . . . . . 5148 1 112 . 1 1 11 11 THR HG23 H 1 1.076 . . 1 . . . . . . . . 5148 1 113 . 1 1 11 11 THR CG2 C 13 22.388 . . 1 . . . . . . . . 5148 1 114 . 1 1 11 11 THR C C 13 177.512 . . 1 . . . . . . . . 5148 1 115 . 1 1 12 12 GLU N N 15 120.267 . . 1 . . . . . . . . 5148 1 116 . 1 1 12 12 GLU H H 1 8.244 . . 1 . . . . . . . . 5148 1 117 . 1 1 12 12 GLU CA C 13 58.432 . . 1 . . . . . . . . 5148 1 118 . 1 1 12 12 GLU HA H 1 3.995 . . 1 . . . . . . . . 5148 1 119 . 1 1 12 12 GLU CB C 13 29.067 . . 1 . . . . . . . . 5148 1 120 . 1 1 12 12 GLU HB2 H 1 1.796 . . 1 . . . . . . . . 5148 1 121 . 1 1 12 12 GLU HG2 H 1 2.111 . . 1 . . . . . . . . 5148 1 122 . 1 1 12 12 GLU C C 13 176.599 . . 1 . . . . . . . . 5148 1 123 . 1 1 13 13 ASP N N 15 112.933 . . 1 . . . . . . . . 5148 1 124 . 1 1 13 13 ASP H H 1 8.07 . . 1 . . . . . . . . 5148 1 125 . 1 1 13 13 ASP CA C 13 52.715 . . 1 . . . . . . . . 5148 1 126 . 1 1 13 13 ASP HA H 1 4.579 . . 1 . . . . . . . . 5148 1 127 . 1 1 13 13 ASP CB C 13 39.489 . . 1 . . . . . . . . 5148 1 128 . 1 1 13 13 ASP HB2 H 1 2.902 . . 2 . . . . . . . . 5148 1 129 . 1 1 13 13 ASP HB3 H 1 2.631 . . 2 . . . . . . . . 5148 1 130 . 1 1 13 13 ASP C C 13 176.599 . . 1 . . . . . . . . 5148 1 131 . 1 1 14 14 GLY N N 15 107.893 . . 1 . . . . . . . . 5148 1 132 . 1 1 14 14 GLY H H 1 7.94 . . 1 . . . . . . . . 5148 1 133 . 1 1 14 14 GLY CA C 13 45.305 . . 1 . . . . . . . . 5148 1 134 . 1 1 14 14 GLY HA2 H 1 3.439 . . 2 . . . . . . . . 5148 1 135 . 1 1 14 14 GLY HA3 H 1 4.038 . . 2 . . . . . . . . 5148 1 136 . 1 1 14 14 GLY C C 13 174.511 . . 1 . . . . . . . . 5148 1 137 . 1 1 15 15 GLU N N 15 121.793 . . 1 . . . . . . . . 5148 1 138 . 1 1 15 15 GLU H H 1 7.492 . . 1 . . . . . . . . 5148 1 139 . 1 1 15 15 GLU CA C 13 55.573 . . 1 . . . . . . . . 5148 1 140 . 1 1 15 15 GLU HA H 1 4.234 . . 1 . . . . . . . . 5148 1 141 . 1 1 15 15 GLU CB C 13 29.067 . . 1 . . . . . . . . 5148 1 142 . 1 1 15 15 GLU HB2 H 1 2.027 . . 2 . . . . . . . . 5148 1 143 . 1 1 15 15 GLU HB3 H 1 1.837 . . 2 . . . . . . . . 5148 1 144 . 1 1 15 15 GLU CG C 13 35.652 . . 1 . . . . . . . . 5148 1 145 . 1 1 15 15 GLU HG2 H 1 2.062 . . 2 . . . . . . . . 5148 1 146 . 1 1 15 15 GLU HG3 H 1 1.904 . . 2 . . . . . . . . 5148 1 147 . 1 1 15 15 GLU C C 13 176.251 . . 1 . . . . . . . . 5148 1 148 . 1 1 16 16 SER N N 15 117.275 . . 1 . . . . . . . . 5148 1 149 . 1 1 16 16 SER H H 1 8.426 . . 1 . . . . . . . . 5148 1 150 . 1 1 16 16 SER CA C 13 56.941 . . 1 . . . . . . . . 5148 1 151 . 1 1 16 16 SER HA H 1 5.172 . . 1 . . . . . . . . 5148 1 152 . 1 1 16 16 SER CB C 13 64.452 . . 1 . . . . . . . . 5148 1 153 . 1 1 16 16 SER HB2 H 1 3.588 . . 1 . . . . . . . . 5148 1 154 . 1 1 16 16 SER C C 13 173.815 . . 1 . . . . . . . . 5148 1 155 . 1 1 17 17 LEU N N 15 127.408 . . 1 . . . . . . . . 5148 1 156 . 1 1 17 17 LEU H H 1 9.288 . . 1 . . . . . . . . 5148 1 157 . 1 1 17 17 LEU CA C 13 53.585 . . 1 . . . . . . . . 5148 1 158 . 1 1 17 17 LEU HA H 1 4.648 . . 1 . . . . . . . . 5148 1 159 . 1 1 17 17 LEU CB C 13 43.124 . . 1 . . . . . . . . 5148 1 160 . 1 1 17 17 LEU HB2 H 1 1.885 . . 2 . . . . . . . . 5148 1 161 . 1 1 17 17 LEU HB3 H 1 1.455 . . 2 . . . . . . . . 5148 1 162 . 1 1 17 17 LEU CG C 13 26.775 . . 1 . . . . . . . . 5148 1 163 . 1 1 17 17 LEU HG H 1 1.633 . . 1 . . . . . . . . 5148 1 164 . 1 1 17 17 LEU HD11 H 1 0.711 . . 1 . . . . . . . . 5148 1 165 . 1 1 17 17 LEU HD12 H 1 0.711 . . 1 . . . . . . . . 5148 1 166 . 1 1 17 17 LEU HD13 H 1 0.711 . . 1 . . . . . . . . 5148 1 167 . 1 1 17 17 LEU HD21 H 1 0.758 . . 1 . . . . . . . . 5148 1 168 . 1 1 17 17 LEU HD22 H 1 0.758 . . 1 . . . . . . . . 5148 1 169 . 1 1 17 17 LEU HD23 H 1 0.758 . . 1 . . . . . . . . 5148 1 170 . 1 1 17 17 LEU CD1 C 13 23.994 . . 1 . . . . . . . . 5148 1 171 . 1 1 17 17 LEU CD2 C 13 23.988 . . 1 . . . . . . . . 5148 1 172 . 1 1 18 18 ARG N N 15 121.77 . . 1 . . . . . . . . 5148 1 173 . 1 1 18 18 ARG H H 1 8.31 . . 1 . . . . . . . . 5148 1 174 . 1 1 18 18 ARG CA C 13 54.082 . . 1 . . . . . . . . 5148 1 175 . 1 1 18 18 ARG HA H 1 5.687 . . 1 . . . . . . . . 5148 1 176 . 1 1 18 18 ARG CB C 13 32.218 . . 1 . . . . . . . . 5148 1 177 . 1 1 18 18 ARG HB2 H 1 1.566 . . 2 . . . . . . . . 5148 1 178 . 1 1 18 18 ARG HB3 H 1 1.534 . . 2 . . . . . . . . 5148 1 179 . 1 1 18 18 ARG CG C 13 27.431 . . 1 . . . . . . . . 5148 1 180 . 1 1 18 18 ARG HG2 H 1 1.447 . . 1 . . . . . . . . 5148 1 181 . 1 1 18 18 ARG CD C 13 43.379 . . 1 . . . . . . . . 5148 1 182 . 1 1 18 18 ARG HD2 H 1 3.014 . . 1 . . . . . . . . 5148 1 183 . 1 1 18 18 ARG C C 13 175.468 . . 1 . . . . . . . . 5148 1 184 . 1 1 19 19 PHE N N 15 119.884 . . 1 . . . . . . . . 5148 1 185 . 1 1 19 19 PHE H H 1 8.511 . . 1 . . . . . . . . 5148 1 186 . 1 1 19 19 PHE CA C 13 55.325 . . 1 . . . . . . . . 5148 1 187 . 1 1 19 19 PHE HA H 1 4.747 . . 1 . . . . . . . . 5148 1 188 . 1 1 19 19 PHE CB C 13 37.792 . . 1 . . . . . . . . 5148 1 189 . 1 1 19 19 PHE HB2 H 1 3.095 . . 2 . . . . . . . . 5148 1 190 . 1 1 19 19 PHE HB3 H 1 2.793 . . 2 . . . . . . . . 5148 1 191 . 1 1 19 19 PHE HD1 H 1 6.797 . . 1 . . . . . . . . 5148 1 192 . 1 1 19 19 PHE HE1 H 1 6.911 . . 1 . . . . . . . . 5148 1 193 . 1 1 19 19 PHE C C 13 172.336 . . 1 . . . . . . . . 5148 1 194 . 1 1 20 20 GLU N N 15 119.168 . . 1 . . . . . . . . 5148 1 195 . 1 1 20 20 GLU H H 1 8.632 . . 1 . . . . . . . . 5148 1 196 . 1 1 20 20 GLU CA C 13 54.703 . . 1 . . . . . . . . 5148 1 197 . 1 1 20 20 GLU HA H 1 4.895 . . 1 . . . . . . . . 5148 1 198 . 1 1 20 20 GLU CB C 13 31.248 . . 1 . . . . . . . . 5148 1 199 . 1 1 20 20 GLU HB2 H 1 1.878 . . 2 . . . . . . . . 5148 1 200 . 1 1 20 20 GLU HB3 H 1 1.736 . . 2 . . . . . . . . 5148 1 201 . 1 1 20 20 GLU CG C 13 36.435 . . 1 . . . . . . . . 5148 1 202 . 1 1 20 20 GLU HG2 H 1 2.123 . . 1 . . . . . . . . 5148 1 203 . 1 1 20 20 GLU C C 13 176.599 . . 1 . . . . . . . . 5148 1 204 . 1 1 21 21 CYS N N 15 120.457 . . 1 . . . . . . . . 5148 1 205 . 1 1 21 21 CYS H H 1 8.923 . . 1 . . . . . . . . 5148 1 206 . 1 1 21 21 CYS CA C 13 58.308 . . 1 . . . . . . . . 5148 1 207 . 1 1 21 21 CYS HA H 1 4.514 . . 1 . . . . . . . . 5148 1 208 . 1 1 21 21 CYS CB C 13 30.036 . . 1 . . . . . . . . 5148 1 209 . 1 1 21 21 CYS HB2 H 1 2.436 . . 2 . . . . . . . . 5148 1 210 . 1 1 21 21 CYS HB3 H 1 1.988 . . 2 . . . . . . . . 5148 1 211 . 1 1 21 21 CYS C C 13 174.25 . . 1 . . . . . . . . 5148 1 212 . 1 1 22 22 ARG N N 15 129.721 . . 1 . . . . . . . . 5148 1 213 . 1 1 22 22 ARG H H 1 10.383 . . 1 . . . . . . . . 5148 1 214 . 1 1 22 22 ARG CA C 13 56.443 . . 1 . . . . . . . . 5148 1 215 . 1 1 22 22 ARG HA H 1 4.725 . . 1 . . . . . . . . 5148 1 216 . 1 1 22 22 ARG CB C 13 31.975 . . 1 . . . . . . . . 5148 1 217 . 1 1 22 22 ARG HB2 H 1 2.023 . . 2 . . . . . . . . 5148 1 218 . 1 1 22 22 ARG HB3 H 1 1.891 . . 2 . . . . . . . . 5148 1 219 . 1 1 22 22 ARG CG C 13 28.333 . . 1 . . . . . . . . 5148 1 220 . 1 1 22 22 ARG HG2 H 1 1.681 . . 2 . . . . . . . . 5148 1 221 . 1 1 22 22 ARG HG3 H 1 1.444 . . 2 . . . . . . . . 5148 1 222 . 1 1 22 22 ARG CD C 13 43.373 . . 1 . . . . . . . . 5148 1 223 . 1 1 22 22 ARG HD2 H 1 3.154 . . 2 . . . . . . . . 5148 1 224 . 1 1 22 22 ARG HD3 H 1 3.067 . . 2 . . . . . . . . 5148 1 225 . 1 1 22 22 ARG C C 13 178.034 . . 1 . . . . . . . . 5148 1 226 . 1 1 23 23 SER N N 15 112.461 . . 1 . . . . . . . . 5148 1 227 . 1 1 23 23 SER H H 1 8.57 . . 1 . . . . . . . . 5148 1 228 . 1 1 23 23 SER CA C 13 60.669 . . 1 . . . . . . . . 5148 1 229 . 1 1 23 23 SER HA H 1 4.562 . . 1 . . . . . . . . 5148 1 230 . 1 1 23 23 SER CB C 13 63.725 . . 1 . . . . . . . . 5148 1 231 . 1 1 23 23 SER HB2 H 1 4.17 . . 2 . . . . . . . . 5148 1 232 . 1 1 23 23 SER HB3 H 1 4.027 . . 2 . . . . . . . . 5148 1 233 . 1 1 23 23 SER C C 13 174.424 . . 1 . . . . . . . . 5148 1 234 . 1 1 24 24 ASP N N 15 116.104 . . 1 . . . . . . . . 5148 1 235 . 1 1 24 24 ASP H H 1 8.038 . . 1 . . . . . . . . 5148 1 236 . 1 1 24 24 ASP CA C 13 52.218 . . 1 . . . . . . . . 5148 1 237 . 1 1 24 24 ASP HA H 1 4.699 . . 1 . . . . . . . . 5148 1 238 . 1 1 24 24 ASP CB C 13 39.489 . . 1 . . . . . . . . 5148 1 239 . 1 1 24 24 ASP HB2 H 1 3.002 . . 2 . . . . . . . . 5148 1 240 . 1 1 24 24 ASP HB3 H 1 2.444 . . 2 . . . . . . . . 5148 1 241 . 1 1 24 24 ASP C C 13 174.772 . . 1 . . . . . . . . 5148 1 242 . 1 1 25 25 GLU N N 15 122.526 . . 1 . . . . . . . . 5148 1 243 . 1 1 25 25 GLU H H 1 7.853 . . 1 . . . . . . . . 5148 1 244 . 1 1 25 25 GLU CA C 13 54.206 . . 1 . . . . . . . . 5148 1 245 . 1 1 25 25 GLU HA H 1 4.699 . . 1 . . . . . . . . 5148 1 246 . 1 1 25 25 GLU CB C 13 33.187 . . 1 . . . . . . . . 5148 1 247 . 1 1 25 25 GLU HB2 H 1 1.993 . . 1 . . . . . . . . 5148 1 248 . 1 1 25 25 GLU CG C 13 36.359 . . 1 . . . . . . . . 5148 1 249 . 1 1 25 25 GLU HG2 H 1 2.336 . . 1 . . . . . . . . 5148 1 250 . 1 1 25 25 GLU C C 13 171.466 . . 1 . . . . . . . . 5148 1 251 . 1 1 26 26 ASP N N 15 114.196 . . 1 . . . . . . . . 5148 1 252 . 1 1 26 26 ASP H H 1 6.745 . . 1 . . . . . . . . 5148 1 253 . 1 1 26 26 ASP CA C 13 50.718 . . 1 . . . . . . . . 5148 1 254 . 1 1 26 26 ASP HA H 1 4.629 . . 1 . . . . . . . . 5148 1 255 . 1 1 26 26 ASP CB C 13 42.397 . . 1 . . . . . . . . 5148 1 256 . 1 1 26 26 ASP HB2 H 1 2.298 . . 2 . . . . . . . . 5148 1 257 . 1 1 26 26 ASP HB3 H 1 1.573 . . 2 . . . . . . . . 5148 1 258 . 1 1 26 26 ASP C C 13 176.207 . . 1 . . . . . . . . 5148 1 259 . 1 1 27 27 VAL N N 15 117.145 . . 1 . . . . . . . . 5148 1 260 . 1 1 27 27 VAL H H 1 6.971 . . 1 . . . . . . . . 5148 1 261 . 1 1 27 27 VAL CA C 13 66.526 . . 1 . . . . . . . . 5148 1 262 . 1 1 27 27 VAL HA H 1 3.401 . . 1 . . . . . . . . 5148 1 263 . 1 1 27 27 VAL CB C 13 30.594 . . 1 . . . . . . . . 5148 1 264 . 1 1 27 27 VAL HB H 1 1.749 . . 1 . . . . . . . . 5148 1 265 . 1 1 27 27 VAL HG11 H 1 0.797 . . 1 . . . . . . . . 5148 1 266 . 1 1 27 27 VAL HG12 H 1 0.797 . . 1 . . . . . . . . 5148 1 267 . 1 1 27 27 VAL HG13 H 1 0.797 . . 1 . . . . . . . . 5148 1 268 . 1 1 27 27 VAL HG21 H 1 0.657 . . 1 . . . . . . . . 5148 1 269 . 1 1 27 27 VAL HG22 H 1 0.657 . . 1 . . . . . . . . 5148 1 270 . 1 1 27 27 VAL HG23 H 1 0.657 . . 1 . . . . . . . . 5148 1 271 . 1 1 27 27 VAL CG1 C 13 22.553 . . 1 . . . . . . . . 5148 1 272 . 1 1 27 27 VAL CG2 C 13 22.543 . . 1 . . . . . . . . 5148 1 273 . 1 1 27 27 VAL C C 13 176.251 . . 1 . . . . . . . . 5148 1 274 . 1 1 28 28 ILE N N 15 117.231 . . 1 . . . . . . . . 5148 1 275 . 1 1 28 28 ILE H H 1 7.196 . . 1 . . . . . . . . 5148 1 276 . 1 1 28 28 ILE CA C 13 61.539 . . 1 . . . . . . . . 5148 1 277 . 1 1 28 28 ILE HA H 1 3.688 . . 1 . . . . . . . . 5148 1 278 . 1 1 28 28 ILE CB C 13 33.914 . . 1 . . . . . . . . 5148 1 279 . 1 1 28 28 ILE HB H 1 2.287 . . 1 . . . . . . . . 5148 1 280 . 1 1 28 28 ILE C C 13 177.643 . . 1 . . . . . . . . 5148 1 281 . 1 1 29 29 THR N N 15 121.692 . . 1 . . . . . . . . 5148 1 282 . 1 1 29 29 THR H H 1 8.749 . . 1 . . . . . . . . 5148 1 283 . 1 1 29 29 THR CA C 13 67.015 . . 1 . . . . . . . . 5148 1 284 . 1 1 29 29 THR HA H 1 3.519 . . 1 . . . . . . . . 5148 1 285 . 1 1 29 29 THR CB C 13 67.361 . . 1 . . . . . . . . 5148 1 286 . 1 1 29 29 THR HB H 1 4.019 . . 1 . . . . . . . . 5148 1 287 . 1 1 29 29 THR HG21 H 1 1.275 . . 1 . . . . . . . . 5148 1 288 . 1 1 29 29 THR HG22 H 1 1.275 . . 1 . . . . . . . . 5148 1 289 . 1 1 29 29 THR HG23 H 1 1.275 . . 1 . . . . . . . . 5148 1 290 . 1 1 29 29 THR CG2 C 13 22.388 . . 1 . . . . . . . . 5148 1 291 . 1 1 29 29 THR C C 13 177.382 . . 1 . . . . . . . . 5148 1 292 . 1 1 30 30 ALA N N 15 123.968 . . 1 . . . . . . . . 5148 1 293 . 1 1 30 30 ALA H H 1 8.14 . . 1 . . . . . . . . 5148 1 294 . 1 1 30 30 ALA CA C 13 54.952 . . 1 . . . . . . . . 5148 1 295 . 1 1 30 30 ALA HA H 1 3.968 . . 1 . . . . . . . . 5148 1 296 . 1 1 30 30 ALA HB1 H 1 1.855 . . 1 . . . . . . . . 5148 1 297 . 1 1 30 30 ALA HB2 H 1 1.855 . . 1 . . . . . . . . 5148 1 298 . 1 1 30 30 ALA HB3 H 1 1.855 . . 1 . . . . . . . . 5148 1 299 . 1 1 30 30 ALA CB C 13 19.034 . . 1 . . . . . . . . 5148 1 300 . 1 1 30 30 ALA C C 13 179.905 . . 1 . . . . . . . . 5148 1 301 . 1 1 31 31 ALA N N 15 122.464 . . 1 . . . . . . . . 5148 1 302 . 1 1 31 31 ALA H H 1 8.163 . . 1 . . . . . . . . 5148 1 303 . 1 1 31 31 ALA CA C 13 55.449 . . 1 . . . . . . . . 5148 1 304 . 1 1 31 31 ALA HA H 1 2.824 . . 1 . . . . . . . . 5148 1 305 . 1 1 31 31 ALA HB1 H 1 0.848 . . 1 . . . . . . . . 5148 1 306 . 1 1 31 31 ALA HB2 H 1 0.848 . . 1 . . . . . . . . 5148 1 307 . 1 1 31 31 ALA HB3 H 1 0.848 . . 1 . . . . . . . . 5148 1 308 . 1 1 31 31 ALA CB C 13 15.979 . . 1 . . . . . . . . 5148 1 309 . 1 1 31 31 ALA C C 13 174.946 . . 1 . . . . . . . . 5148 1 310 . 1 1 32 32 LEU N N 15 117.665 . . 1 . . . . . . . . 5148 1 311 . 1 1 32 32 LEU H H 1 8.374 . . 1 . . . . . . . . 5148 1 312 . 1 1 32 32 LEU CA C 13 57.416 . . 1 . . . . . . . . 5148 1 313 . 1 1 32 32 LEU HA H 1 3.714 . . 1 . . . . . . . . 5148 1 314 . 1 1 32 32 LEU CB C 13 40.913 . . 1 . . . . . . . . 5148 1 315 . 1 1 32 32 LEU HB2 H 1 1.749 . . 2 . . . . . . . . 5148 1 316 . 1 1 32 32 LEU HB3 H 1 1.351 . . 2 . . . . . . . . 5148 1 317 . 1 1 32 32 LEU CG C 13 26.869 . . 1 . . . . . . . . 5148 1 318 . 1 1 32 32 LEU HG H 1 1.78 . . 1 . . . . . . . . 5148 1 319 . 1 1 32 32 LEU HD11 H 1 0.78 . . 1 . . . . . . . . 5148 1 320 . 1 1 32 32 LEU HD12 H 1 0.78 . . 1 . . . . . . . . 5148 1 321 . 1 1 32 32 LEU HD13 H 1 0.78 . . 1 . . . . . . . . 5148 1 322 . 1 1 32 32 LEU HD21 H 1 0.775 . . 1 . . . . . . . . 5148 1 323 . 1 1 32 32 LEU HD22 H 1 0.775 . . 1 . . . . . . . . 5148 1 324 . 1 1 32 32 LEU HD23 H 1 0.775 . . 1 . . . . . . . . 5148 1 325 . 1 1 32 32 LEU CD1 C 13 25.322 . . 1 . . . . . . . . 5148 1 326 . 1 1 32 32 LEU CD2 C 13 25.281 . . 1 . . . . . . . . 5148 1 327 . 1 1 32 32 LEU C C 13 176.891 . . 1 . . . . . . . . 5148 1 328 . 1 1 33 33 ARG N N 15 117.231 . . 1 . . . . . . . . 5148 1 329 . 1 1 33 33 ARG H H 1 7.705 . . 1 . . . . . . . . 5148 1 330 . 1 1 33 33 ARG CA C 13 57.686 . . 1 . . . . . . . . 5148 1 331 . 1 1 33 33 ARG HA H 1 4.285 . . 1 . . . . . . . . 5148 1 332 . 1 1 33 33 ARG CB C 13 27.855 . . 1 . . . . . . . . 5148 1 333 . 1 1 33 33 ARG HB2 H 1 2.017 . . 2 . . . . . . . . 5148 1 334 . 1 1 33 33 ARG HB3 H 1 1.943 . . 2 . . . . . . . . 5148 1 335 . 1 1 33 33 ARG CG C 13 27.701 . . 1 . . . . . . . . 5148 1 336 . 1 1 33 33 ARG HG2 H 1 1.583 . . 1 . . . . . . . . 5148 1 337 . 1 1 33 33 ARG CD C 13 42.969 . . 1 . . . . . . . . 5148 1 338 . 1 1 33 33 ARG HD2 H 1 3.181 . . 2 . . . . . . . . 5148 1 339 . 1 1 33 33 ARG HD3 H 1 2.962 . . 2 . . . . . . . . 5148 1 340 . 1 1 33 33 ARG C C 13 177.208 . . 1 . . . . . . . . 5148 1 341 . 1 1 34 34 GLN N N 15 119.675 . . 1 . . . . . . . . 5148 1 342 . 1 1 34 34 GLN H H 1 7.384 . . 1 . . . . . . . . 5148 1 343 . 1 1 34 34 GLN CA C 13 55.076 . . 1 . . . . . . . . 5148 1 344 . 1 1 34 34 GLN HA H 1 4.28 . . 1 . . . . . . . . 5148 1 345 . 1 1 34 34 GLN CB C 13 29.794 . . 1 . . . . . . . . 5148 1 346 . 1 1 34 34 GLN HB2 H 1 2.625 . . 2 . . . . . . . . 5148 1 347 . 1 1 34 34 GLN HB3 H 1 1.548 . . 2 . . . . . . . . 5148 1 348 . 1 1 34 34 GLN CG C 13 36.466 . . 1 . . . . . . . . 5148 1 349 . 1 1 34 34 GLN HG2 H 1 2.252 . . 2 . . . . . . . . 5148 1 350 . 1 1 34 34 GLN HG3 H 1 2.12 . . 2 . . . . . . . . 5148 1 351 . 1 1 34 34 GLN NE2 N 15 115.701 . . 1 . . . . . . . . 5148 1 352 . 1 1 34 34 GLN HE21 H 1 9.018 . . 1 . . . . . . . . 5148 1 353 . 1 1 34 34 GLN HE22 H 1 7.504 . . 1 . . . . . . . . 5148 1 354 . 1 1 34 34 GLN C C 13 173.511 . . 1 . . . . . . . . 5148 1 355 . 1 1 35 35 ASN N N 15 113.761 . . 1 . . . . . . . . 5148 1 356 . 1 1 35 35 ASN H H 1 7.735 . . 1 . . . . . . . . 5148 1 357 . 1 1 35 35 ASN CA C 13 54.082 . . 1 . . . . . . . . 5148 1 358 . 1 1 35 35 ASN HA H 1 3.927 . . 1 . . . . . . . . 5148 1 359 . 1 1 35 35 ASN CB C 13 36.407 . . 1 . . . . . . . . 5148 1 360 . 1 1 35 35 ASN HB2 H 1 2.977 . . 2 . . . . . . . . 5148 1 361 . 1 1 35 35 ASN HB3 H 1 2.748 . . 2 . . . . . . . . 5148 1 362 . 1 1 35 35 ASN C C 13 172.902 . . 1 . . . . . . . . 5148 1 363 . 1 1 36 36 ILE N N 15 120.006 . . 1 . . . . . . . . 5148 1 364 . 1 1 36 36 ILE H H 1 7.804 . . 1 . . . . . . . . 5148 1 365 . 1 1 36 36 ILE CA C 13 59.258 . . 1 . . . . . . . . 5148 1 366 . 1 1 36 36 ILE HA H 1 3.822 . . 1 . . . . . . . . 5148 1 367 . 1 1 36 36 ILE CB C 13 37.307 . . 1 . . . . . . . . 5148 1 368 . 1 1 36 36 ILE HB H 1 1.084 . . 1 . . . . . . . . 5148 1 369 . 1 1 36 36 ILE HG21 H 1 0.344 . . 1 . . . . . . . . 5148 1 370 . 1 1 36 36 ILE HG22 H 1 0.344 . . 1 . . . . . . . . 5148 1 371 . 1 1 36 36 ILE HG23 H 1 0.344 . . 1 . . . . . . . . 5148 1 372 . 1 1 36 36 ILE CG2 C 13 17.036 . . 1 . . . . . . . . 5148 1 373 . 1 1 36 36 ILE CG1 C 13 26.115 . . 1 . . . . . . . . 5148 1 374 . 1 1 36 36 ILE HG12 H 1 1.094 . . 2 . . . . . . . . 5148 1 375 . 1 1 36 36 ILE HG13 H 1 0.834 . . 2 . . . . . . . . 5148 1 376 . 1 1 36 36 ILE HD11 H 1 0.55 . . 1 . . . . . . . . 5148 1 377 . 1 1 36 36 ILE HD12 H 1 0.55 . . 1 . . . . . . . . 5148 1 378 . 1 1 36 36 ILE HD13 H 1 0.55 . . 1 . . . . . . . . 5148 1 379 . 1 1 36 36 ILE CD1 C 13 12.919 . . 1 . . . . . . . . 5148 1 380 . 1 1 36 36 ILE C C 13 174.381 . . 1 . . . . . . . . 5148 1 381 . 1 1 37 37 PHE N N 15 126.945 . . 1 . . . . . . . . 5148 1 382 . 1 1 37 37 PHE H H 1 8.422 . . 1 . . . . . . . . 5148 1 383 . 1 1 37 37 PHE CA C 13 56.813 . . 1 . . . . . . . . 5148 1 384 . 1 1 37 37 PHE HA H 1 4.281 . . 1 . . . . . . . . 5148 1 385 . 1 1 37 37 PHE CB C 13 37.307 . . 1 . . . . . . . . 5148 1 386 . 1 1 37 37 PHE HB2 H 1 2.822 . . 1 . . . . . . . . 5148 1 387 . 1 1 37 37 PHE HD1 H 1 7.051 . . 1 . . . . . . . . 5148 1 388 . 1 1 37 37 PHE HE1 H 1 7.166 . . 1 . . . . . . . . 5148 1 389 . 1 1 37 37 PHE C C 13 175.12 . . 1 . . . . . . . . 5148 1 390 . 1 1 38 38 LEU N N 15 124.17 . . 1 . . . . . . . . 5148 1 391 . 1 1 38 38 LEU H H 1 7.401 . . 1 . . . . . . . . 5148 1 392 . 1 1 38 38 LEU CA C 13 52.928 . . 1 . . . . . . . . 5148 1 393 . 1 1 38 38 LEU HA H 1 4.242 . . 1 . . . . . . . . 5148 1 394 . 1 1 38 38 LEU CB C 13 41.428 . . 1 . . . . . . . . 5148 1 395 . 1 1 38 38 LEU HB2 H 1 1.441 . . 2 . . . . . . . . 5148 1 396 . 1 1 38 38 LEU HB3 H 1 1.255 . . 2 . . . . . . . . 5148 1 397 . 1 1 38 38 LEU CG C 13 26.596 . . 1 . . . . . . . . 5148 1 398 . 1 1 38 38 LEU HG H 1 0.592 . . 1 . . . . . . . . 5148 1 399 . 1 1 38 38 LEU HD11 H 1 0.698 . . 1 . . . . . . . . 5148 1 400 . 1 1 38 38 LEU HD12 H 1 0.698 . . 1 . . . . . . . . 5148 1 401 . 1 1 38 38 LEU HD13 H 1 0.698 . . 1 . . . . . . . . 5148 1 402 . 1 1 38 38 LEU HD21 H 1 0.699 . . 1 . . . . . . . . 5148 1 403 . 1 1 38 38 LEU HD22 H 1 0.699 . . 1 . . . . . . . . 5148 1 404 . 1 1 38 38 LEU HD23 H 1 0.699 . . 1 . . . . . . . . 5148 1 405 . 1 1 38 38 LEU CD1 C 13 22.9 . . 1 . . . . . . . . 5148 1 406 . 1 1 38 38 LEU CD2 C 13 23.025 . . 1 . . . . . . . . 5148 1 407 . 1 1 38 38 LEU C C 13 176.512 . . 1 . . . . . . . . 5148 1 408 . 1 1 39 39 MET N N 15 119.804 . . 1 . . . . . . . . 5148 1 409 . 1 1 39 39 MET H H 1 7.693 . . 1 . . . . . . . . 5148 1 410 . 1 1 39 39 MET CA C 13 56.512 . . 1 . . . . . . . . 5148 1 411 . 1 1 39 39 MET HA H 1 4.154 . . 1 . . . . . . . . 5148 1 412 . 1 1 39 39 MET CB C 13 31.43 . . 1 . . . . . . . . 5148 1 413 . 1 1 39 39 MET HB2 H 1 1.956 . . 2 . . . . . . . . 5148 1 414 . 1 1 39 39 MET HB3 H 1 1.884 . . 2 . . . . . . . . 5148 1 415 . 1 1 39 39 MET CG C 13 31.43 . . 1 . . . . . . . . 5148 1 416 . 1 1 39 39 MET HG2 H 1 1.763 . . 1 . . . . . . . . 5148 1 417 . 1 1 40 40 SER N N 15 115.061 . . 1 . . . . . . . . 5148 1 418 . 1 1 40 40 SER H H 1 8.141 . . 1 . . . . . . . . 5148 1 419 . 1 1 40 40 SER CA C 13 51.341 . . 1 . . . . . . . . 5148 1 420 . 1 1 40 40 SER HA H 1 4.687 . . 1 . . . . . . . . 5148 1 421 . 1 1 40 40 SER HB2 H 1 3.779 . . 1 . . . . . . . . 5148 1 422 . 1 1 51 51 LYS N N 15 118.889 . . 1 . . . . . . . . 5148 1 423 . 1 1 51 51 LYS H H 1 8.935 . . 1 . . . . . . . . 5148 1 424 . 1 1 51 51 LYS CA C 13 56.397 . . 1 . . . . . . . . 5148 1 425 . 1 1 51 51 LYS HA H 1 4.167 . . 1 . . . . . . . . 5148 1 426 . 1 1 51 51 LYS CB C 13 31.952 . . 1 . . . . . . . . 5148 1 427 . 1 1 51 51 LYS HB2 H 1 1.758 . . 1 . . . . . . . . 5148 1 428 . 1 1 51 51 LYS C C 13 175.789 . . 1 . . . . . . . . 5148 1 429 . 1 1 52 52 ALA N N 15 125.992 . . 1 . . . . . . . . 5148 1 430 . 1 1 52 52 ALA H H 1 8.556 . . 1 . . . . . . . . 5148 1 431 . 1 1 52 52 ALA CA C 13 50.602 . . 1 . . . . . . . . 5148 1 432 . 1 1 52 52 ALA HA H 1 4.548 . . 1 . . . . . . . . 5148 1 433 . 1 1 52 52 ALA HB1 H 1 1.158 . . 1 . . . . . . . . 5148 1 434 . 1 1 52 52 ALA HB2 H 1 1.158 . . 1 . . . . . . . . 5148 1 435 . 1 1 52 52 ALA HB3 H 1 1.158 . . 1 . . . . . . . . 5148 1 436 . 1 1 52 52 ALA CB C 13 21.796 . . 1 . . . . . . . . 5148 1 437 . 1 1 52 52 ALA C C 13 173.25 . . 1 . . . . . . . . 5148 1 438 . 1 1 53 53 LEU N N 15 119.689 . . 1 . . . . . . . . 5148 1 439 . 1 1 53 53 LEU H H 1 7.582 . . 1 . . . . . . . . 5148 1 440 . 1 1 53 53 LEU CA C 13 53.833 . . 1 . . . . . . . . 5148 1 441 . 1 1 53 53 LEU HA H 1 4.542 . . 1 . . . . . . . . 5148 1 442 . 1 1 53 53 LEU CB C 13 44.094 . . 1 . . . . . . . . 5148 1 443 . 1 1 53 53 LEU HB2 H 1 1.766 . . 2 . . . . . . . . 5148 1 444 . 1 1 53 53 LEU HB3 H 1 1.354 . . 2 . . . . . . . . 5148 1 445 . 1 1 53 53 LEU CG C 13 25.044 . . 1 . . . . . . . . 5148 1 446 . 1 1 53 53 LEU HG H 1 1.159 . . 1 . . . . . . . . 5148 1 447 . 1 1 53 53 LEU HD11 H 1 0.748 . . 1 . . . . . . . . 5148 1 448 . 1 1 53 53 LEU HD12 H 1 0.748 . . 1 . . . . . . . . 5148 1 449 . 1 1 53 53 LEU HD13 H 1 0.748 . . 1 . . . . . . . . 5148 1 450 . 1 1 53 53 LEU HD21 H 1 0.768 . . 1 . . . . . . . . 5148 1 451 . 1 1 53 53 LEU HD22 H 1 0.768 . . 1 . . . . . . . . 5148 1 452 . 1 1 53 53 LEU HD23 H 1 0.768 . . 1 . . . . . . . . 5148 1 453 . 1 1 53 53 LEU CD1 C 13 23.451 . . 1 . . . . . . . . 5148 1 454 . 1 1 53 53 LEU CD2 C 13 22.897 . . 1 . . . . . . . . 5148 1 455 . 1 1 53 53 LEU C C 13 175.512 . . 1 . . . . . . . . 5148 1 456 . 1 1 54 54 CYS N N 15 127.379 . . 1 . . . . . . . . 5148 1 457 . 1 1 54 54 CYS H H 1 8.882 . . 1 . . . . . . . . 5148 1 458 . 1 1 54 54 CYS CA C 13 57.189 . . 1 . . . . . . . . 5148 1 459 . 1 1 54 54 CYS HA H 1 4.936 . . 1 . . . . . . . . 5148 1 460 . 1 1 54 54 CYS CB C 13 25.916 . . 1 . . . . . . . . 5148 1 461 . 1 1 54 54 CYS HB2 H 1 2.582 . . 2 . . . . . . . . 5148 1 462 . 1 1 54 54 CYS HB3 H 1 1.887 . . 2 . . . . . . . . 5148 1 463 . 1 1 54 54 CYS C C 13 173.815 . . 1 . . . . . . . . 5148 1 464 . 1 1 55 55 SER N N 15 124.951 . . 1 . . . . . . . . 5148 1 465 . 1 1 55 55 SER H H 1 8.522 . . 1 . . . . . . . . 5148 1 466 . 1 1 55 55 SER CA C 13 58.784 . . 1 . . . . . . . . 5148 1 467 . 1 1 55 55 SER HA H 1 4.234 . . 1 . . . . . . . . 5148 1 468 . 1 1 55 55 SER CB C 13 63.483 . . 1 . . . . . . . . 5148 1 469 . 1 1 55 55 SER HB2 H 1 3.825 . . 2 . . . . . . . . 5148 1 470 . 1 1 55 55 SER HB3 H 1 3.543 . . 2 . . . . . . . . 5148 1 471 . 1 1 55 55 SER C C 13 174.816 . . 1 . . . . . . . . 5148 1 472 . 1 1 56 56 GLU N N 15 121.134 . . 1 . . . . . . . . 5148 1 473 . 1 1 56 56 GLU H H 1 7.648 . . 1 . . . . . . . . 5148 1 474 . 1 1 56 56 GLU CA C 13 56.443 . . 1 . . . . . . . . 5148 1 475 . 1 1 56 56 GLU HA H 1 4.42 . . 1 . . . . . . . . 5148 1 476 . 1 1 56 56 GLU CB C 13 32.702 . . 1 . . . . . . . . 5148 1 477 . 1 1 56 56 GLU HB2 H 1 1.842 . . 2 . . . . . . . . 5148 1 478 . 1 1 56 56 GLU HB3 H 1 1.74 . . 2 . . . . . . . . 5148 1 479 . 1 1 56 56 GLU CG C 13 36.172 . . 1 . . . . . . . . 5148 1 480 . 1 1 56 56 GLU HG2 H 1 2.135 . . 1 . . . . . . . . 5148 1 481 . 1 1 56 56 GLU C C 13 174.337 . . 1 . . . . . . . . 5148 1 482 . 1 1 57 57 GLY N N 15 111.998 . . 1 . . . . . . . . 5148 1 483 . 1 1 57 57 GLY H H 1 8.197 . . 1 . . . . . . . . 5148 1 484 . 1 1 57 57 GLY CA C 13 43.124 . . 1 . . . . . . . . 5148 1 485 . 1 1 57 57 GLY HA2 H 1 4.736 . . 2 . . . . . . . . 5148 1 486 . 1 1 57 57 GLY HA3 H 1 3.517 . . 2 . . . . . . . . 5148 1 487 . 1 1 58 58 ASP N N 15 117.501 . . 1 . . . . . . . . 5148 1 488 . 1 1 58 58 ASP H H 1 8.12 . . 1 . . . . . . . . 5148 1 489 . 1 1 58 58 ASP CA C 13 52.342 . . 1 . . . . . . . . 5148 1 490 . 1 1 58 58 ASP HA H 1 4.818 . . 1 . . . . . . . . 5148 1 491 . 1 1 58 58 ASP CB C 13 43.367 . . 1 . . . . . . . . 5148 1 492 . 1 1 58 58 ASP HB2 H 1 2.32 . . 1 . . . . . . . . 5148 1 493 . 1 1 58 58 ASP C C 13 174.337 . . 1 . . . . . . . . 5148 1 494 . 1 1 59 59 TYR N N 15 117.087 . . 1 . . . . . . . . 5148 1 495 . 1 1 59 59 TYR H H 1 7.385 . . 1 . . . . . . . . 5148 1 496 . 1 1 59 59 TYR CA C 13 55.176 . . 1 . . . . . . . . 5148 1 497 . 1 1 59 59 TYR HA H 1 4.887 . . 1 . . . . . . . . 5148 1 498 . 1 1 59 59 TYR CB C 13 40.458 . . 1 . . . . . . . . 5148 1 499 . 1 1 59 59 TYR HB2 H 1 2.725 . . 2 . . . . . . . . 5148 1 500 . 1 1 59 59 TYR HB3 H 1 2.577 . . 2 . . . . . . . . 5148 1 501 . 1 1 59 59 TYR HD1 H 1 6.618 . . 1 . . . . . . . . 5148 1 502 . 1 1 59 59 TYR HE1 H 1 6.442 . . 1 . . . . . . . . 5148 1 503 . 1 1 59 59 TYR C C 13 172.858 . . 1 . . . . . . . . 5148 1 504 . 1 1 60 60 ASP N N 15 118.937 . . 1 . . . . . . . . 5148 1 505 . 1 1 60 60 ASP H H 1 9.146 . . 1 . . . . . . . . 5148 1 506 . 1 1 60 60 ASP CA C 13 52.839 . . 1 . . . . . . . . 5148 1 507 . 1 1 60 60 ASP HA H 1 5.055 . . 1 . . . . . . . . 5148 1 508 . 1 1 60 60 ASP CB C 13 43.367 . . 1 . . . . . . . . 5148 1 509 . 1 1 60 60 ASP HB2 H 1 2.507 . . 1 . . . . . . . . 5148 1 510 . 1 1 60 60 ASP C C 13 174.99 . . 1 . . . . . . . . 5148 1 511 . 1 1 61 61 LEU N N 15 123.216 . . 1 . . . . . . . . 5148 1 512 . 1 1 61 61 LEU H H 1 8.683 . . 1 . . . . . . . . 5148 1 513 . 1 1 61 61 LEU CA C 13 53.062 . . 1 . . . . . . . . 5148 1 514 . 1 1 61 61 LEU HA H 1 5.5 . . 1 . . . . . . . . 5148 1 515 . 1 1 61 61 LEU CB C 13 42.397 . . 1 . . . . . . . . 5148 1 516 . 1 1 61 61 LEU HB2 H 1 1.828 . . 2 . . . . . . . . 5148 1 517 . 1 1 61 61 LEU HB3 H 1 1.726 . . 2 . . . . . . . . 5148 1 518 . 1 1 61 61 LEU CG C 13 26.597 . . 1 . . . . . . . . 5148 1 519 . 1 1 61 61 LEU HG H 1 1.111 . . 1 . . . . . . . . 5148 1 520 . 1 1 61 61 LEU HD11 H 1 0.901 . . 1 . . . . . . . . 5148 1 521 . 1 1 61 61 LEU HD12 H 1 0.901 . . 1 . . . . . . . . 5148 1 522 . 1 1 61 61 LEU HD13 H 1 0.901 . . 1 . . . . . . . . 5148 1 523 . 1 1 61 61 LEU HD21 H 1 0.892 . . 1 . . . . . . . . 5148 1 524 . 1 1 61 61 LEU HD22 H 1 0.892 . . 1 . . . . . . . . 5148 1 525 . 1 1 61 61 LEU HD23 H 1 0.892 . . 1 . . . . . . . . 5148 1 526 . 1 1 61 61 LEU CD1 C 13 25.315 . . 1 . . . . . . . . 5148 1 527 . 1 1 61 61 LEU CD2 C 13 25.548 . . 1 . . . . . . . . 5148 1 528 . 1 1 61 61 LEU C C 13 177.686 . . 1 . . . . . . . . 5148 1 529 . 1 1 62 62 LYS N N 15 123.158 . . 1 . . . . . . . . 5148 1 530 . 1 1 62 62 LYS H H 1 8.288 . . 1 . . . . . . . . 5148 1 531 . 1 1 62 62 LYS CA C 13 54.703 . . 1 . . . . . . . . 5148 1 532 . 1 1 62 62 LYS HA H 1 4.797 . . 1 . . . . . . . . 5148 1 533 . 1 1 62 62 LYS CB C 13 33.429 . . 1 . . . . . . . . 5148 1 534 . 1 1 62 62 LYS HB2 H 1 1.826 . . 1 . . . . . . . . 5148 1 535 . 1 1 62 62 LYS CG C 13 24.834 . . 1 . . . . . . . . 5148 1 536 . 1 1 62 62 LYS HG2 H 1 1.277 . . 2 . . . . . . . . 5148 1 537 . 1 1 62 62 LYS HG3 H 1 1.201 . . 2 . . . . . . . . 5148 1 538 . 1 1 62 62 LYS CD C 13 28.763 . . 1 . . . . . . . . 5148 1 539 . 1 1 62 62 LYS HD2 H 1 1.12 . . 1 . . . . . . . . 5148 1 540 . 1 1 62 62 LYS CE C 13 41.503 . . 1 . . . . . . . . 5148 1 541 . 1 1 62 62 LYS HE2 H 1 2.4 . . 1 . . . . . . . . 5148 1 542 . 1 1 62 62 LYS C C 13 175.99 . . 1 . . . . . . . . 5148 1 543 . 1 1 63 63 GLY N N 15 110.61 . . 1 . . . . . . . . 5148 1 544 . 1 1 63 63 GLY H H 1 8.708 . . 1 . . . . . . . . 5148 1 545 . 1 1 63 63 GLY CA C 13 46.76 . . 1 . . . . . . . . 5148 1 546 . 1 1 63 63 GLY HA2 H 1 3.957 . . 2 . . . . . . . . 5148 1 547 . 1 1 63 63 GLY HA3 H 1 3.857 . . 2 . . . . . . . . 5148 1 548 . 1 1 63 63 GLY C C 13 175.946 . . 1 . . . . . . . . 5148 1 549 . 1 1 64 64 CYS N N 15 118.9 . . 1 . . . . . . . . 5148 1 550 . 1 1 64 64 CYS H H 1 8.801 . . 1 . . . . . . . . 5148 1 551 . 1 1 64 64 CYS CA C 13 59.124 . . 1 . . . . . . . . 5148 1 552 . 1 1 64 64 CYS HA H 1 4.836 . . 1 . . . . . . . . 5148 1 553 . 1 1 64 64 CYS CB C 13 28.569 . . 1 . . . . . . . . 5148 1 554 . 1 1 64 64 CYS HB2 H 1 3.342 . . 2 . . . . . . . . 5148 1 555 . 1 1 64 64 CYS HB3 H 1 2.9 . . 2 . . . . . . . . 5148 1 556 . 1 1 64 64 CYS C C 13 175.531 . . 1 . . . . . . . . 5148 1 557 . 1 1 65 65 SER N N 15 120.891 . . 1 . . . . . . . . 5148 1 558 . 1 1 65 65 SER H H 1 8.56 . . 1 . . . . . . . . 5148 1 559 . 1 1 65 65 SER CA C 13 57.065 . . 1 . . . . . . . . 5148 1 560 . 1 1 65 65 SER HA H 1 4.42 . . 1 . . . . . . . . 5148 1 561 . 1 1 65 65 SER CB C 13 63.483 . . 1 . . . . . . . . 5148 1 562 . 1 1 65 65 SER HB2 H 1 3.911 . . 2 . . . . . . . . 5148 1 563 . 1 1 65 65 SER HB3 H 1 3.761 . . 2 . . . . . . . . 5148 1 564 . 1 1 65 65 SER C C 13 176.251 . . 1 . . . . . . . . 5148 1 565 . 1 1 66 66 VAL N N 15 124.893 . . 1 . . . . . . . . 5148 1 566 . 1 1 66 66 VAL H H 1 8.677 . . 1 . . . . . . . . 5148 1 567 . 1 1 66 66 VAL CA C 13 63.606 . . 1 . . . . . . . . 5148 1 568 . 1 1 66 66 VAL HA H 1 3.869 . . 1 . . . . . . . . 5148 1 569 . 1 1 66 66 VAL CB C 13 30.763 . . 1 . . . . . . . . 5148 1 570 . 1 1 66 66 VAL HB H 1 2.112 . . 1 . . . . . . . . 5148 1 571 . 1 1 66 66 VAL HG11 H 1 0.97 . . 1 . . . . . . . . 5148 1 572 . 1 1 66 66 VAL HG12 H 1 0.97 . . 1 . . . . . . . . 5148 1 573 . 1 1 66 66 VAL HG13 H 1 0.97 . . 1 . . . . . . . . 5148 1 574 . 1 1 66 66 VAL HG21 H 1 0.976 . . 1 . . . . . . . . 5148 1 575 . 1 1 66 66 VAL HG22 H 1 0.976 . . 1 . . . . . . . . 5148 1 576 . 1 1 66 66 VAL HG23 H 1 0.976 . . 1 . . . . . . . . 5148 1 577 . 1 1 66 66 VAL CG1 C 13 20.806 . . 1 . . . . . . . . 5148 1 578 . 1 1 66 66 VAL CG2 C 13 20.668 . . 1 . . . . . . . . 5148 1 579 . 1 1 66 66 VAL C C 13 176.879 . . 1 . . . . . . . . 5148 1 580 . 1 1 67 67 GLN N N 15 117.231 . . 1 . . . . . . . . 5148 1 581 . 1 1 67 67 GLN H H 1 7.702 . . 1 . . . . . . . . 5148 1 582 . 1 1 67 67 GLN CA C 13 57.182 . . 1 . . . . . . . . 5148 1 583 . 1 1 67 67 GLN HA H 1 3.924 . . 1 . . . . . . . . 5148 1 584 . 1 1 67 67 GLN CB C 13 27.37 . . 1 . . . . . . . . 5148 1 585 . 1 1 67 67 GLN HB2 H 1 1.827 . . 1 . . . . . . . . 5148 1 586 . 1 1 67 67 GLN CG C 13 33.905 . . 1 . . . . . . . . 5148 1 587 . 1 1 67 67 GLN HG2 H 1 2.241 . . 1 . . . . . . . . 5148 1 588 . 1 1 68 68 ALA N N 15 120.903 . . 1 . . . . . . . . 5148 1 589 . 1 1 68 68 ALA H H 1 6.937 . . 1 . . . . . . . . 5148 1 590 . 1 1 68 68 ALA CA C 13 53.096 . . 1 . . . . . . . . 5148 1 591 . 1 1 68 68 ALA HA H 1 3.925 . . 1 . . . . . . . . 5148 1 592 . 1 1 68 68 ALA HB1 H 1 0.96 . . 1 . . . . . . . . 5148 1 593 . 1 1 68 68 ALA HB2 H 1 0.96 . . 1 . . . . . . . . 5148 1 594 . 1 1 68 68 ALA HB3 H 1 0.96 . . 1 . . . . . . . . 5148 1 595 . 1 1 68 68 ALA CB C 13 22.038 . . 1 . . . . . . . . 5148 1 596 . 1 1 68 68 ALA C C 13 176.12 . . 1 . . . . . . . . 5148 1 597 . 1 1 69 69 LEU N N 15 116.3 . . 1 . . . . . . . . 5148 1 598 . 1 1 69 69 LEU H H 1 7.803 . . 1 . . . . . . . . 5148 1 599 . 1 1 69 69 LEU CA C 13 51.053 . . 1 . . . . . . . . 5148 1 600 . 1 1 69 69 LEU HA H 1 4.81 . . 1 . . . . . . . . 5148 1 601 . 1 1 69 69 LEU CB C 13 40.195 . . 1 . . . . . . . . 5148 1 602 . 1 1 69 69 LEU HB2 H 1 2.014 . . 2 . . . . . . . . 5148 1 603 . 1 1 69 69 LEU HB3 H 1 1.018 . . 2 . . . . . . . . 5148 1 604 . 1 1 70 70 PRO CD C 13 50.262 . . 1 . . . . . . . . 5148 1 605 . 1 1 70 70 PRO CA C 13 61.703 . . 1 . . . . . . . . 5148 1 606 . 1 1 70 70 PRO HA H 1 4.826 . . 1 . . . . . . . . 5148 1 607 . 1 1 70 70 PRO CB C 13 31.392 . . 1 . . . . . . . . 5148 1 608 . 1 1 70 70 PRO HB2 H 1 2.487 . . 2 . . . . . . . . 5148 1 609 . 1 1 70 70 PRO HB3 H 1 1.991 . . 2 . . . . . . . . 5148 1 610 . 1 1 70 70 PRO CG C 13 27.572 . . 1 . . . . . . . . 5148 1 611 . 1 1 70 70 PRO HG2 H 1 2.117 . . 1 . . . . . . . . 5148 1 612 . 1 1 70 70 PRO HD2 H 1 3.822 . . 2 . . . . . . . . 5148 1 613 . 1 1 70 70 PRO HD3 H 1 3.693 . . 2 . . . . . . . . 5148 1 614 . 1 1 71 71 PRO CD C 13 50.279 . . 1 . . . . . . . . 5148 1 615 . 1 1 71 71 PRO CA C 13 65.268 . . 1 . . . . . . . . 5148 1 616 . 1 1 71 71 PRO HA H 1 4.413 . . 1 . . . . . . . . 5148 1 617 . 1 1 71 71 PRO CB C 13 30.763 . . 1 . . . . . . . . 5148 1 618 . 1 1 71 71 PRO HB2 H 1 2.359 . . 2 . . . . . . . . 5148 1 619 . 1 1 71 71 PRO HB3 H 1 1.93 . . 2 . . . . . . . . 5148 1 620 . 1 1 71 71 PRO CG C 13 27.537 . . 1 . . . . . . . . 5148 1 621 . 1 1 71 71 PRO HG2 H 1 2.137 . . 2 . . . . . . . . 5148 1 622 . 1 1 71 71 PRO HG3 H 1 2.09 . . 2 . . . . . . . . 5148 1 623 . 1 1 71 71 PRO HD2 H 1 3.829 . . 2 . . . . . . . . 5148 1 624 . 1 1 71 71 PRO HD3 H 1 3.685 . . 2 . . . . . . . . 5148 1 625 . 1 1 71 71 PRO C C 13 178.73 . . 1 . . . . . . . . 5148 1 626 . 1 1 72 72 GLU N N 15 116.097 . . 1 . . . . . . . . 5148 1 627 . 1 1 72 72 GLU H H 1 9.499 . . 1 . . . . . . . . 5148 1 628 . 1 1 72 72 GLU CA C 13 59.053 . . 1 . . . . . . . . 5148 1 629 . 1 1 72 72 GLU HA H 1 4.045 . . 1 . . . . . . . . 5148 1 630 . 1 1 72 72 GLU CB C 13 27.181 . . 1 . . . . . . . . 5148 1 631 . 1 1 72 72 GLU HB2 H 1 1.988 . . 2 . . . . . . . . 5148 1 632 . 1 1 72 72 GLU HB3 H 1 1.911 . . 2 . . . . . . . . 5148 1 633 . 1 1 72 72 GLU CG C 13 36.132 . . 1 . . . . . . . . 5148 1 634 . 1 1 72 72 GLU HG2 H 1 2.288 . . 1 . . . . . . . . 5148 1 635 . 1 1 72 72 GLU C C 13 179.165 . . 1 . . . . . . . . 5148 1 636 . 1 1 73 73 GLU N N 15 118.925 . . 1 . . . . . . . . 5148 1 637 . 1 1 73 73 GLU H H 1 7.296 . . 1 . . . . . . . . 5148 1 638 . 1 1 73 73 GLU CA C 13 58.183 . . 1 . . . . . . . . 5148 1 639 . 1 1 73 73 GLU HA H 1 4.071 . . 1 . . . . . . . . 5148 1 640 . 1 1 73 73 GLU CB C 13 28.34 . . 1 . . . . . . . . 5148 1 641 . 1 1 73 73 GLU HB2 H 1 2.086 . . 2 . . . . . . . . 5148 1 642 . 1 1 73 73 GLU HB3 H 1 1.949 . . 2 . . . . . . . . 5148 1 643 . 1 1 73 73 GLU CG C 13 36.998 . . 1 . . . . . . . . 5148 1 644 . 1 1 73 73 GLU HG2 H 1 2.222 . . 2 . . . . . . . . 5148 1 645 . 1 1 73 73 GLU HG3 H 1 2.099 . . 2 . . . . . . . . 5148 1 646 . 1 1 73 73 GLU C C 13 178.687 . . 1 . . . . . . . . 5148 1 647 . 1 1 74 74 GLU N N 15 122.319 . . 1 . . . . . . . . 5148 1 648 . 1 1 74 74 GLU H H 1 7.905 . . 1 . . . . . . . . 5148 1 649 . 1 1 74 74 GLU CA C 13 58.556 . . 1 . . . . . . . . 5148 1 650 . 1 1 74 74 GLU HA H 1 4.185 . . 1 . . . . . . . . 5148 1 651 . 1 1 74 74 GLU CB C 13 28.825 . . 1 . . . . . . . . 5148 1 652 . 1 1 74 74 GLU HB2 H 1 2.104 . . 1 . . . . . . . . 5148 1 653 . 1 1 74 74 GLU CG C 13 35.935 . . 1 . . . . . . . . 5148 1 654 . 1 1 74 74 GLU HG2 H 1 2.379 . . 2 . . . . . . . . 5148 1 655 . 1 1 74 74 GLU HG3 H 1 2.135 . . 2 . . . . . . . . 5148 1 656 . 1 1 75 75 GLU N N 15 118.3 . . 1 . . . . . . . . 5148 1 657 . 1 1 75 75 GLU H H 1 8.248 . . 1 . . . . . . . . 5148 1 658 . 1 1 75 75 GLU CA C 13 58.059 . . 1 . . . . . . . . 5148 1 659 . 1 1 75 75 GLU HA H 1 4.049 . . 1 . . . . . . . . 5148 1 660 . 1 1 75 75 GLU CB C 13 28.825 . . 1 . . . . . . . . 5148 1 661 . 1 1 75 75 GLU HB2 H 1 2.028 . . 1 . . . . . . . . 5148 1 662 . 1 1 75 75 GLU CG C 13 36.05 . . 1 . . . . . . . . 5148 1 663 . 1 1 75 75 GLU HG2 H 1 2.31 . . 1 . . . . . . . . 5148 1 664 . 1 1 75 75 GLU C C 13 177.208 . . 1 . . . . . . . . 5148 1 665 . 1 1 76 76 GLU N N 15 116.74 . . 1 . . . . . . . . 5148 1 666 . 1 1 76 76 GLU H H 1 7.103 . . 1 . . . . . . . . 5148 1 667 . 1 1 76 76 GLU CA C 13 55.698 . . 1 . . . . . . . . 5148 1 668 . 1 1 76 76 GLU HA H 1 4.284 . . 1 . . . . . . . . 5148 1 669 . 1 1 76 76 GLU CB C 13 29.067 . . 1 . . . . . . . . 5148 1 670 . 1 1 76 76 GLU HB2 H 1 2.225 . . 2 . . . . . . . . 5148 1 671 . 1 1 76 76 GLU HB3 H 1 2.031 . . 2 . . . . . . . . 5148 1 672 . 1 1 76 76 GLU CG C 13 35.864 . . 1 . . . . . . . . 5148 1 673 . 1 1 76 76 GLU HG2 H 1 2.41 . . 2 . . . . . . . . 5148 1 674 . 1 1 76 76 GLU HG3 H 1 2.303 . . 2 . . . . . . . . 5148 1 675 . 1 1 76 76 GLU C C 13 175.99 . . 1 . . . . . . . . 5148 1 676 . 1 1 77 77 GLY N N 15 105.348 . . 1 . . . . . . . . 5148 1 677 . 1 1 77 77 GLY H H 1 7.534 . . 1 . . . . . . . . 5148 1 678 . 1 1 77 77 GLY CA C 13 45.063 . . 1 . . . . . . . . 5148 1 679 . 1 1 77 77 GLY HA2 H 1 4.28 . . 2 . . . . . . . . 5148 1 680 . 1 1 77 77 GLY HA3 H 1 3.629 . . 2 . . . . . . . . 5148 1 681 . 1 1 77 77 GLY C C 13 173.598 . . 1 . . . . . . . . 5148 1 682 . 1 1 78 78 LEU N N 15 120.237 . . 1 . . . . . . . . 5148 1 683 . 1 1 78 78 LEU H H 1 7.397 . . 1 . . . . . . . . 5148 1 684 . 1 1 78 78 LEU CA C 13 54.828 . . 1 . . . . . . . . 5148 1 685 . 1 1 78 78 LEU HA H 1 4.795 . . 1 . . . . . . . . 5148 1 686 . 1 1 78 78 LEU CB C 13 40.216 . . 1 . . . . . . . . 5148 1 687 . 1 1 78 78 LEU HB2 H 1 1.561 . . 2 . . . . . . . . 5148 1 688 . 1 1 78 78 LEU HB3 H 1 1.037 . . 2 . . . . . . . . 5148 1 689 . 1 1 78 78 LEU CG C 13 28.5 . . 1 . . . . . . . . 5148 1 690 . 1 1 78 78 LEU HG H 1 1.557 . . 1 . . . . . . . . 5148 1 691 . 1 1 78 78 LEU HD11 H 1 0.805 . . 1 . . . . . . . . 5148 1 692 . 1 1 78 78 LEU HD12 H 1 0.805 . . 1 . . . . . . . . 5148 1 693 . 1 1 78 78 LEU HD13 H 1 0.805 . . 1 . . . . . . . . 5148 1 694 . 1 1 78 78 LEU HD21 H 1 0.726 . . 1 . . . . . . . . 5148 1 695 . 1 1 78 78 LEU HD22 H 1 0.726 . . 1 . . . . . . . . 5148 1 696 . 1 1 78 78 LEU HD23 H 1 0.726 . . 1 . . . . . . . . 5148 1 697 . 1 1 78 78 LEU CD1 C 13 25.099 . . 1 . . . . . . . . 5148 1 698 . 1 1 78 78 LEU CD2 C 13 23.907 . . 1 . . . . . . . . 5148 1 699 . 1 1 78 78 LEU C C 13 176.381 . . 1 . . . . . . . . 5148 1 700 . 1 1 79 79 VAL N N 15 111.062 . . 1 . . . . . . . . 5148 1 701 . 1 1 79 79 VAL H H 1 8.739 . . 1 . . . . . . . . 5148 1 702 . 1 1 79 79 VAL CA C 13 57.99 . . 1 . . . . . . . . 5148 1 703 . 1 1 79 79 VAL HA H 1 4.316 . . 1 . . . . . . . . 5148 1 704 . 1 1 79 79 VAL CB C 13 33.663 . . 1 . . . . . . . . 5148 1 705 . 1 1 79 79 VAL HB H 1 1.749 . . 1 . . . . . . . . 5148 1 706 . 1 1 79 79 VAL HG11 H 1 0.172 . . 1 . . . . . . . . 5148 1 707 . 1 1 79 79 VAL HG12 H 1 0.172 . . 1 . . . . . . . . 5148 1 708 . 1 1 79 79 VAL HG13 H 1 0.172 . . 1 . . . . . . . . 5148 1 709 . 1 1 79 79 VAL HG21 H 1 -0.006 . . 1 . . . . . . . . 5148 1 710 . 1 1 79 79 VAL HG22 H 1 -0.006 . . 1 . . . . . . . . 5148 1 711 . 1 1 79 79 VAL HG23 H 1 -0.006 . . 1 . . . . . . . . 5148 1 712 . 1 1 79 79 VAL CG1 C 13 22.919 . . 1 . . . . . . . . 5148 1 713 . 1 1 79 79 VAL CG2 C 13 18.358 . . 1 . . . . . . . . 5148 1 714 . 1 1 83 83 ARG CA C 13 52.593 . . 1 . . . . . . . . 5148 1 715 . 1 1 83 83 ARG CB C 13 32.161 . . 1 . . . . . . . . 5148 1 716 . 1 1 84 84 THR N N 15 116.624 . . 1 . . . . . . . . 5148 1 717 . 1 1 84 84 THR H H 1 6.503 . . 1 . . . . . . . . 5148 1 718 . 1 1 84 84 THR CA C 13 62.658 . . 1 . . . . . . . . 5148 1 719 . 1 1 84 84 THR HA H 1 4.335 . . 1 . . . . . . . . 5148 1 720 . 1 1 84 84 THR CB C 13 67.846 . . 1 . . . . . . . . 5148 1 721 . 1 1 84 84 THR HB H 1 3.451 . . 1 . . . . . . . . 5148 1 722 . 1 1 84 84 THR HG21 H 1 0.339 . . 1 . . . . . . . . 5148 1 723 . 1 1 84 84 THR HG22 H 1 0.339 . . 1 . . . . . . . . 5148 1 724 . 1 1 84 84 THR HG23 H 1 0.339 . . 1 . . . . . . . . 5148 1 725 . 1 1 84 84 THR CG2 C 13 20.083 . . 1 . . . . . . . . 5148 1 726 . 1 1 84 84 THR C C 13 172.249 . . 1 . . . . . . . . 5148 1 727 . 1 1 85 85 TYR N N 15 125.876 . . 1 . . . . . . . . 5148 1 728 . 1 1 85 85 TYR H H 1 8.816 . . 1 . . . . . . . . 5148 1 729 . 1 1 85 85 TYR CA C 13 53.263 . . 1 . . . . . . . . 5148 1 730 . 1 1 85 85 TYR HA H 1 5.047 . . 1 . . . . . . . . 5148 1 731 . 1 1 85 85 TYR CB C 13 37.843 . . 1 . . . . . . . . 5148 1 732 . 1 1 85 85 TYR HB2 H 1 2.998 . . 2 . . . . . . . . 5148 1 733 . 1 1 85 85 TYR HB3 H 1 2.875 . . 2 . . . . . . . . 5148 1 734 . 1 1 85 85 TYR HD1 H 1 6.996 . . 1 . . . . . . . . 5148 1 735 . 1 1 85 85 TYR HE1 H 1 6.614 . . 1 . . . . . . . . 5148 1 736 . 1 1 86 86 PRO CD C 13 52.138 . . 1 . . . . . . . . 5148 1 737 . 1 1 86 86 PRO CA C 13 63.403 . . 1 . . . . . . . . 5148 1 738 . 1 1 86 86 PRO HA H 1 4.359 . . 1 . . . . . . . . 5148 1 739 . 1 1 86 86 PRO CB C 13 30.763 . . 1 . . . . . . . . 5148 1 740 . 1 1 86 86 PRO HB2 H 1 1.991 . . 1 . . . . . . . . 5148 1 741 . 1 1 86 86 PRO CG C 13 28.232 . . 1 . . . . . . . . 5148 1 742 . 1 1 86 86 PRO HG2 H 1 1.815 . . 1 . . . . . . . . 5148 1 743 . 1 1 86 86 PRO HD2 H 1 4.338 . . 2 . . . . . . . . 5148 1 744 . 1 1 86 86 PRO HD3 H 1 3.69 . . 2 . . . . . . . . 5148 1 745 . 1 1 86 86 PRO C C 13 175.772 . . 1 . . . . . . . . 5148 1 746 . 1 1 87 87 LYS N N 15 116.978 . . 1 . . . . . . . . 5148 1 747 . 1 1 87 87 LYS H H 1 8.565 . . 1 . . . . . . . . 5148 1 748 . 1 1 87 87 LYS CA C 13 55.325 . . 1 . . . . . . . . 5148 1 749 . 1 1 87 87 LYS HA H 1 4.193 . . 1 . . . . . . . . 5148 1 750 . 1 1 87 87 LYS CB C 13 33.187 . . 1 . . . . . . . . 5148 1 751 . 1 1 87 87 LYS HB2 H 1 1.865 . . 2 . . . . . . . . 5148 1 752 . 1 1 87 87 LYS HB3 H 1 0.977 . . 2 . . . . . . . . 5148 1 753 . 1 1 87 87 LYS CG C 13 25.463 . . 1 . . . . . . . . 5148 1 754 . 1 1 87 87 LYS HG2 H 1 1.275 . . 2 . . . . . . . . 5148 1 755 . 1 1 87 87 LYS HG3 H 1 1.164 . . 2 . . . . . . . . 5148 1 756 . 1 1 87 87 LYS CD C 13 29.795 . . 1 . . . . . . . . 5148 1 757 . 1 1 87 87 LYS HD2 H 1 1.976 . . 2 . . . . . . . . 5148 1 758 . 1 1 87 87 LYS HD3 H 1 1.875 . . 2 . . . . . . . . 5148 1 759 . 1 1 87 87 LYS CE C 13 41.405 . . 1 . . . . . . . . 5148 1 760 . 1 1 87 87 LYS HE2 H 1 2.668 . . 2 . . . . . . . . 5148 1 761 . 1 1 87 87 LYS HE3 H 1 2.502 . . 2 . . . . . . . . 5148 1 762 . 1 1 87 87 LYS C C 13 174.816 . . 1 . . . . . . . . 5148 1 763 . 1 1 88 88 THR N N 15 110.884 . . 1 . . . . . . . . 5148 1 764 . 1 1 88 88 THR H H 1 7.398 . . 1 . . . . . . . . 5148 1 765 . 1 1 88 88 THR CA C 13 59.426 . . 1 . . . . . . . . 5148 1 766 . 1 1 88 88 THR HA H 1 4.047 . . 1 . . . . . . . . 5148 1 767 . 1 1 88 88 THR CB C 13 73.373 . . 1 . . . . . . . . 5148 1 768 . 1 1 88 88 THR HB H 1 4.554 . . 1 . . . . . . . . 5148 1 769 . 1 1 88 88 THR HG21 H 1 1.034 . . 1 . . . . . . . . 5148 1 770 . 1 1 88 88 THR HG22 H 1 1.034 . . 1 . . . . . . . . 5148 1 771 . 1 1 88 88 THR HG23 H 1 1.034 . . 1 . . . . . . . . 5148 1 772 . 1 1 88 88 THR CG2 C 13 21.566 . . 1 . . . . . . . . 5148 1 773 . 1 1 88 88 THR C C 13 172.162 . . 1 . . . . . . . . 5148 1 774 . 1 1 89 89 ASP N N 15 117.021 . . 1 . . . . . . . . 5148 1 775 . 1 1 89 89 ASP H H 1 8.092 . . 1 . . . . . . . . 5148 1 776 . 1 1 89 89 ASP CA C 13 55.946 . . 1 . . . . . . . . 5148 1 777 . 1 1 89 89 ASP HA H 1 4.76 . . 1 . . . . . . . . 5148 1 778 . 1 1 89 89 ASP CB C 13 39.731 . . 1 . . . . . . . . 5148 1 779 . 1 1 89 89 ASP HB2 H 1 2.742 . . 2 . . . . . . . . 5148 1 780 . 1 1 89 89 ASP HB3 H 1 2.451 . . 2 . . . . . . . . 5148 1 781 . 1 1 89 89 ASP C C 13 176.381 . . 1 . . . . . . . . 5148 1 782 . 1 1 90 90 LEU N N 15 119.825 . . 1 . . . . . . . . 5148 1 783 . 1 1 90 90 LEU H H 1 7.98 . . 1 . . . . . . . . 5148 1 784 . 1 1 90 90 LEU CA C 13 53.129 . . 1 . . . . . . . . 5148 1 785 . 1 1 90 90 LEU HA H 1 5.22 . . 1 . . . . . . . . 5148 1 786 . 1 1 90 90 LEU CB C 13 45.305 . . 1 . . . . . . . . 5148 1 787 . 1 1 90 90 LEU HB2 H 1 1.528 . . 2 . . . . . . . . 5148 1 788 . 1 1 90 90 LEU HB3 H 1 1.234 . . 2 . . . . . . . . 5148 1 789 . 1 1 90 90 LEU HG H 1 0.816 . . 1 . . . . . . . . 5148 1 790 . 1 1 90 90 LEU HD11 H 1 0.431 . . 1 . . . . . . . . 5148 1 791 . 1 1 90 90 LEU HD12 H 1 0.431 . . 1 . . . . . . . . 5148 1 792 . 1 1 90 90 LEU HD13 H 1 0.431 . . 1 . . . . . . . . 5148 1 793 . 1 1 90 90 LEU HD21 H 1 0.295 . . 1 . . . . . . . . 5148 1 794 . 1 1 90 90 LEU HD22 H 1 0.295 . . 1 . . . . . . . . 5148 1 795 . 1 1 90 90 LEU HD23 H 1 0.295 . . 1 . . . . . . . . 5148 1 796 . 1 1 91 91 GLU N N 15 122.002 . . 1 . . . . . . . . 5148 1 797 . 1 1 91 91 GLU H H 1 8.304 . . 1 . . . . . . . . 5148 1 798 . 1 1 91 91 GLU CA C 13 54.828 . . 1 . . . . . . . . 5148 1 799 . 1 1 91 91 GLU HA H 1 3.849 . . 1 . . . . . . . . 5148 1 800 . 1 1 91 91 GLU CB C 13 30.279 . . 1 . . . . . . . . 5148 1 801 . 1 1 91 91 GLU HB2 H 1 1.979 . . 2 . . . . . . . . 5148 1 802 . 1 1 91 91 GLU HB3 H 1 1.759 . . 2 . . . . . . . . 5148 1 803 . 1 1 91 91 GLU CG C 13 34.352 . . 1 . . . . . . . . 5148 1 804 . 1 1 91 91 GLU HG2 H 1 2.042 . . 2 . . . . . . . . 5148 1 805 . 1 1 91 91 GLU HG3 H 1 1.971 . . 2 . . . . . . . . 5148 1 806 . 1 1 91 91 GLU C C 13 174.99 . . 1 . . . . . . . . 5148 1 807 . 1 1 92 92 ILE N N 15 123.158 . . 1 . . . . . . . . 5148 1 808 . 1 1 92 92 ILE H H 1 9.007 . . 1 . . . . . . . . 5148 1 809 . 1 1 92 92 ILE CA C 13 57.065 . . 1 . . . . . . . . 5148 1 810 . 1 1 92 92 ILE HA H 1 5.055 . . 1 . . . . . . . . 5148 1 811 . 1 1 92 92 ILE CB C 13 40.701 . . 1 . . . . . . . . 5148 1 812 . 1 1 92 92 ILE HB H 1 1.535 . . 1 . . . . . . . . 5148 1 813 . 1 1 92 92 ILE HG21 H 1 0.558 . . 1 . . . . . . . . 5148 1 814 . 1 1 92 92 ILE HG22 H 1 0.558 . . 1 . . . . . . . . 5148 1 815 . 1 1 92 92 ILE HG23 H 1 0.558 . . 1 . . . . . . . . 5148 1 816 . 1 1 92 92 ILE CG2 C 13 18.03 . . 1 . . . . . . . . 5148 1 817 . 1 1 92 92 ILE CG1 C 13 26.756 . . 1 . . . . . . . . 5148 1 818 . 1 1 92 92 ILE HG12 H 1 0.957 . . 1 . . . . . . . . 5148 1 819 . 1 1 92 92 ILE HD11 H 1 0.465 . . 1 . . . . . . . . 5148 1 820 . 1 1 92 92 ILE HD12 H 1 0.465 . . 1 . . . . . . . . 5148 1 821 . 1 1 92 92 ILE HD13 H 1 0.465 . . 1 . . . . . . . . 5148 1 822 . 1 1 92 92 ILE CD1 C 13 12.505 . . 1 . . . . . . . . 5148 1 823 . 1 1 92 92 ILE C C 13 174.555 . . 1 . . . . . . . . 5148 1 824 . 1 1 93 93 GLU N N 15 125.558 . . 1 . . . . . . . . 5148 1 825 . 1 1 93 93 GLU H H 1 9.312 . . 1 . . . . . . . . 5148 1 826 . 1 1 93 93 GLU CA C 13 54.234 . . 1 . . . . . . . . 5148 1 827 . 1 1 93 93 GLU HA H 1 4.78 . . 1 . . . . . . . . 5148 1 828 . 1 1 93 93 GLU CB C 13 29.794 . . 1 . . . . . . . . 5148 1 829 . 1 1 93 93 GLU HB2 H 1 1.968 . . 2 . . . . . . . . 5148 1 830 . 1 1 93 93 GLU HB3 H 1 1.826 . . 2 . . . . . . . . 5148 1 831 . 1 1 93 93 GLU CG C 13 35.38 . . 1 . . . . . . . . 5148 1 832 . 1 1 93 93 GLU HG2 H 1 2.15 . . 2 . . . . . . . . 5148 1 833 . 1 1 93 93 GLU HG3 H 1 2.02 . . 2 . . . . . . . . 5148 1 834 . 1 1 93 93 GLU C C 13 176.033 . . 1 . . . . . . . . 5148 1 835 . 1 1 94 94 LEU N N 15 126.223 . . 1 . . . . . . . . 5148 1 836 . 1 1 94 94 LEU H H 1 8.775 . . 1 . . . . . . . . 5148 1 837 . 1 1 94 94 LEU CA C 13 50.751 . . 1 . . . . . . . . 5148 1 838 . 1 1 94 94 LEU HA H 1 4.51 . . 1 . . . . . . . . 5148 1 839 . 1 1 94 94 LEU CB C 13 40.195 . . 1 . . . . . . . . 5148 1 840 . 1 1 94 94 LEU HB2 H 1 1.341 . . 2 . . . . . . . . 5148 1 841 . 1 1 94 94 LEU HB3 H 1 0.33 . . 2 . . . . . . . . 5148 1 842 . 1 1 94 94 LEU CG C 13 27.412 . . 1 . . . . . . . . 5148 1 843 . 1 1 94 94 LEU HG H 1 1.148 . . 1 . . . . . . . . 5148 1 844 . 1 1 94 94 LEU HD11 H 1 0.733 . . 1 . . . . . . . . 5148 1 845 . 1 1 94 94 LEU HD12 H 1 0.733 . . 1 . . . . . . . . 5148 1 846 . 1 1 94 94 LEU HD13 H 1 0.733 . . 1 . . . . . . . . 5148 1 847 . 1 1 94 94 LEU HD21 H 1 0.592 . . 1 . . . . . . . . 5148 1 848 . 1 1 94 94 LEU HD22 H 1 0.592 . . 1 . . . . . . . . 5148 1 849 . 1 1 94 94 LEU HD23 H 1 0.592 . . 1 . . . . . . . . 5148 1 850 . 1 1 94 94 LEU CD1 C 13 25.316 . . 1 . . . . . . . . 5148 1 851 . 1 1 94 94 LEU CD2 C 13 22.388 . . 1 . . . . . . . . 5148 1 852 . 1 1 95 95 PRO CD C 13 49.584 . . 1 . . . . . . . . 5148 1 853 . 1 1 95 95 PRO CA C 13 62.272 . . 1 . . . . . . . . 5148 1 854 . 1 1 95 95 PRO HA H 1 4.81 . . 1 . . . . . . . . 5148 1 855 . 1 1 95 95 PRO CB C 13 28.097 . . 1 . . . . . . . . 5148 1 856 . 1 1 95 95 PRO HB2 H 1 2.339 . . 2 . . . . . . . . 5148 1 857 . 1 1 95 95 PRO HB3 H 1 1.919 . . 2 . . . . . . . . 5148 1 858 . 1 1 95 95 PRO CG C 13 27.569 . . 1 . . . . . . . . 5148 1 859 . 1 1 95 95 PRO HG2 H 1 1.991 . . 2 . . . . . . . . 5148 1 860 . 1 1 95 95 PRO HG3 H 1 1.765 . . 2 . . . . . . . . 5148 1 861 . 1 1 95 95 PRO HD2 H 1 3.636 . . 2 . . . . . . . . 5148 1 862 . 1 1 95 95 PRO HD3 H 1 3.14 . . 2 . . . . . . . . 5148 1 863 . 1 1 95 95 PRO C C 13 174.946 . . 1 . . . . . . . . 5148 1 864 . 1 1 96 96 TYR N N 15 116.019 . . 1 . . . . . . . . 5148 1 865 . 1 1 96 96 TYR H H 1 7.467 . . 1 . . . . . . . . 5148 1 866 . 1 1 96 96 TYR CA C 13 55.591 . . 1 . . . . . . . . 5148 1 867 . 1 1 96 96 TYR HA H 1 4.776 . . 1 . . . . . . . . 5148 1 868 . 1 1 96 96 TYR CB C 13 38.277 . . 1 . . . . . . . . 5148 1 869 . 1 1 96 96 TYR HB2 H 1 3.255 . . 2 . . . . . . . . 5148 1 870 . 1 1 96 96 TYR HB3 H 1 3.178 . . 2 . . . . . . . . 5148 1 871 . 1 1 96 96 TYR HD1 H 1 6.913 . . 1 . . . . . . . . 5148 1 872 . 1 1 96 96 TYR HE1 H 1 6.698 . . 1 . . . . . . . . 5148 1 873 . 1 1 96 96 TYR C C 13 175.251 . . 1 . . . . . . . . 5148 1 874 . 1 1 97 97 THR N N 15 111.825 . . 1 . . . . . . . . 5148 1 875 . 1 1 97 97 THR H H 1 8.359 . . 1 . . . . . . . . 5148 1 876 . 1 1 97 97 THR CA C 13 61.134 . . 1 . . . . . . . . 5148 1 877 . 1 1 97 97 THR HA H 1 4.421 . . 1 . . . . . . . . 5148 1 878 . 1 1 97 97 THR CB C 13 69.911 . . 1 . . . . . . . . 5148 1 879 . 1 1 97 97 THR HB H 1 4.312 . . 1 . . . . . . . . 5148 1 880 . 1 1 97 97 THR HG21 H 1 1.174 . . 1 . . . . . . . . 5148 1 881 . 1 1 97 97 THR HG22 H 1 1.174 . . 1 . . . . . . . . 5148 1 882 . 1 1 97 97 THR HG23 H 1 1.174 . . 1 . . . . . . . . 5148 1 883 . 1 1 97 97 THR CG2 C 13 22.123 . . 1 . . . . . . . . 5148 1 884 . 1 1 98 98 HIS N N 15 120.37 . . 1 . . . . . . . . 5148 1 885 . 1 1 98 98 HIS H H 1 8.336 . . 1 . . . . . . . . 5148 1 stop_ save_