data_5351 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5351 _Entry.Title ; Backbone HN, N, Ca, Cb and CO assignments of unfolded ACBP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-04-23 _Entry.Accession_date 2002-04-23 _Entry.Last_release_date 2003-01-29 _Entry.Original_release_date 2003-01-29 _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 Flemming Poulsen . M. . 5351 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5351 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 223 5351 '15N chemical shifts' 80 5351 '1H chemical shifts' 80 5351 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-01-29 2002-04-23 original author . 5351 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5351 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12441112 _Citation.Full_citation . _Citation.Title ; Transient Structure Formation in Unfolded Acyl-coenzyme A-binding Protein Observed by Site-directed Spin Labelling ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 324 _Citation.Journal_issue 2 _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 349 _Citation.Page_last 357 _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 Kaare Teilum . . . 5351 1 2 Birthe Kragelund . B. . 5351 1 3 Flemming Poulsen . M. . 5351 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ACBP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ACBP _Assembly.Entry_ID 5351 _Assembly.ID 1 _Assembly.Name 'acyl-coenzyme A binding protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5351 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 ACBP 1 $ACBP . . . denatured . . . . . 5351 1 2 MTN 2 $MTN . . . unfolded . . . . . 5351 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 coordination single . 1 ACBP 1 CYS 86 86 SG . 2 MTN 2 MTN 1 1 SG . ACBP 86 CYS SG . MTN 1 MTN SG 17112 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 86 86 HG . 86 CYS HG 5351 1 2 . 2 2 MTN 1 1 C12 . 1 MTN C12 5351 1 3 . 2 2 MTN 1 1 H1 . 1 MTN H1 5351 1 4 . 2 2 MTN 1 1 H3 . 1 MTN H3 5351 1 5 . 2 2 MTN 1 1 H4 . 1 MTN H4 5351 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID ACBP abbreviation 5351 1 'acyl-coenzyme A binding protein' system 5351 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ACBP _Entity.Sf_category entity _Entity.Sf_framecode ACBP _Entity.Entry_ID 5351 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'acyl-coenzyme A binding protein' _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 ; SQAEFDKAAEEVKHLKTKPA DEEMLFIYSHYKQATVGDIN TERPGMLDFKGKAKWDAWNE LKGTSKEDAMKAYIDKVEEL KKKYGC ; _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 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16419 . ACBP . . . . . 98.84 86 100.00 100.00 2.20e-53 . . . . 5351 1 2 no BMRB 2049 . "acyl-coenzyme A binding protein" . . . . . 98.84 86 100.00 100.00 2.20e-53 . . . . 5351 1 3 no BMRB 2050 . "acyl-coenzyme A binding protein" . . . . . 98.84 86 100.00 100.00 2.20e-53 . . . . 5351 1 4 no PDB 1ACA . "Three-Dimensional Structure Of The Complex Between Acyl-Coenzyme A Binding Protein And Palmitoyl-Coenzyme A" . . . . . 98.84 86 100.00 100.00 2.20e-53 . . . . 5351 1 5 no PDB 1HB6 . "Structure Of Bovine Acyl-Coa Binding Protein In Orthorhombic Crystal Form" . . . . . 98.84 86 100.00 100.00 2.20e-53 . . . . 5351 1 6 no PDB 1HB8 . "Structure Of Bovine Acyl-Coa Binding Protein In Tetragonal Crystal Form" . . . . . 98.84 86 100.00 100.00 2.20e-53 . . . . 5351 1 7 no PDB 1NTI . "Rdc-Refined Nmr Structure Of Bovine Acyl-Coenzyme A Binding Protein, Acbp" . . . . . 98.84 86 100.00 100.00 2.20e-53 . . . . 5351 1 8 no PDB 1NVL . "Rdc-Refined Nmr Structure Of Bovine Acyl-Coenzyme A Binding Protein, Acbp, In Complex With Palmitoyl-Coenzyme A" . . . . . 98.84 86 100.00 100.00 2.20e-53 . . . . 5351 1 9 no PDB 2ABD . "The Three-Dimensional Structure Of Acyl-Coenzyme A Binding Protein From Bovine Liver. Structural Refinement Using Heteronuclear" . . . . . 98.84 86 100.00 100.00 2.20e-53 . . . . 5351 1 10 no EMBL CAA44618 . "acyl-CoA-binding protein /diazepam-binding inhibitor [synthetic construct]" . . . . . 98.84 87 100.00 100.00 1.84e-53 . . . . 5351 1 11 no GB AAA30495 . "endozepine precursor [Bos taurus]" . . . . . 98.84 87 100.00 100.00 1.84e-53 . . . . 5351 1 12 no GB AAI14182 . "Diazepam binding inhibitor (GABA receptor modulator, acyl-Coenzyme A binding protein) [Bos taurus]" . . . . . 98.84 87 100.00 100.00 1.84e-53 . . . . 5351 1 13 no GB AIM41257 . "acyl-CoA-binding protein [Bubalus bubalis]" . . . . . 98.84 87 98.82 98.82 1.72e-52 . . . . 5351 1 14 no GB ELR45212 . "Acyl-CoA-binding protein, partial [Bos mutus]" . . . . . 96.51 84 100.00 100.00 8.90e-52 . . . . 5351 1 15 no REF NP_001106792 . "acyl-CoA-binding protein [Bos taurus]" . . . . . 98.84 87 100.00 100.00 1.84e-53 . . . . 5351 1 16 no REF XP_004004799 . "PREDICTED: acyl-CoA-binding protein [Ovis aries]" . . . . . 98.84 87 97.65 98.82 2.80e-52 . . . . 5351 1 17 no REF XP_005896385 . "PREDICTED: acyl-CoA-binding protein-like [Bos mutus]" . . . . . 98.84 87 98.82 98.82 1.85e-52 . . . . 5351 1 18 no REF XP_005910864 . "PREDICTED: acyl-CoA-binding protein [Bos mutus]" . . . . . 98.84 87 100.00 100.00 1.84e-53 . . . . 5351 1 19 no REF XP_006040065 . "PREDICTED: acyl-CoA-binding protein-like [Bubalus bubalis]" . . . . . 98.84 87 100.00 100.00 1.84e-53 . . . . 5351 1 20 no SP P07107 . "RecName: Full=Acyl-CoA-binding protein; Short=ACBP; AltName: Full=Diazepam-binding inhibitor; Short=DBI; AltName: Full=Endozepi" . . . . . 98.84 87 100.00 100.00 1.84e-53 . . . . 5351 1 21 no TPG DAA32604 . "TPA: acyl-CoA-binding protein [Bos taurus]" . . . . . 98.84 87 100.00 100.00 1.84e-53 . . . . 5351 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ACBP abbreviation 5351 1 'acyl-coenzyme A binding protein' common 5351 1 I86C variant 5351 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 . SER . 5351 1 2 . GLN . 5351 1 3 . ALA . 5351 1 4 . GLU . 5351 1 5 . PHE . 5351 1 6 . ASP . 5351 1 7 . LYS . 5351 1 8 . ALA . 5351 1 9 . ALA . 5351 1 10 . GLU . 5351 1 11 . GLU . 5351 1 12 . VAL . 5351 1 13 . LYS . 5351 1 14 . HIS . 5351 1 15 . LEU . 5351 1 16 . LYS . 5351 1 17 . THR . 5351 1 18 . LYS . 5351 1 19 . PRO . 5351 1 20 . ALA . 5351 1 21 . ASP . 5351 1 22 . GLU . 5351 1 23 . GLU . 5351 1 24 . MET . 5351 1 25 . LEU . 5351 1 26 . PHE . 5351 1 27 . ILE . 5351 1 28 . TYR . 5351 1 29 . SER . 5351 1 30 . HIS . 5351 1 31 . TYR . 5351 1 32 . LYS . 5351 1 33 . GLN . 5351 1 34 . ALA . 5351 1 35 . THR . 5351 1 36 . VAL . 5351 1 37 . GLY . 5351 1 38 . ASP . 5351 1 39 . ILE . 5351 1 40 . ASN . 5351 1 41 . THR . 5351 1 42 . GLU . 5351 1 43 . ARG . 5351 1 44 . PRO . 5351 1 45 . GLY . 5351 1 46 . MET . 5351 1 47 . LEU . 5351 1 48 . ASP . 5351 1 49 . PHE . 5351 1 50 . LYS . 5351 1 51 . GLY . 5351 1 52 . LYS . 5351 1 53 . ALA . 5351 1 54 . LYS . 5351 1 55 . TRP . 5351 1 56 . ASP . 5351 1 57 . ALA . 5351 1 58 . TRP . 5351 1 59 . ASN . 5351 1 60 . GLU . 5351 1 61 . LEU . 5351 1 62 . LYS . 5351 1 63 . GLY . 5351 1 64 . THR . 5351 1 65 . SER . 5351 1 66 . LYS . 5351 1 67 . GLU . 5351 1 68 . ASP . 5351 1 69 . ALA . 5351 1 70 . MET . 5351 1 71 . LYS . 5351 1 72 . ALA . 5351 1 73 . TYR . 5351 1 74 . ILE . 5351 1 75 . ASP . 5351 1 76 . LYS . 5351 1 77 . VAL . 5351 1 78 . GLU . 5351 1 79 . GLU . 5351 1 80 . LEU . 5351 1 81 . LYS . 5351 1 82 . LYS . 5351 1 83 . LYS . 5351 1 84 . TYR . 5351 1 85 . GLY . 5351 1 86 . CYS . 5351 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 . SER 1 1 5351 1 . GLN 2 2 5351 1 . ALA 3 3 5351 1 . GLU 4 4 5351 1 . PHE 5 5 5351 1 . ASP 6 6 5351 1 . LYS 7 7 5351 1 . ALA 8 8 5351 1 . ALA 9 9 5351 1 . GLU 10 10 5351 1 . GLU 11 11 5351 1 . VAL 12 12 5351 1 . LYS 13 13 5351 1 . HIS 14 14 5351 1 . LEU 15 15 5351 1 . LYS 16 16 5351 1 . THR 17 17 5351 1 . LYS 18 18 5351 1 . PRO 19 19 5351 1 . ALA 20 20 5351 1 . ASP 21 21 5351 1 . GLU 22 22 5351 1 . GLU 23 23 5351 1 . MET 24 24 5351 1 . LEU 25 25 5351 1 . PHE 26 26 5351 1 . ILE 27 27 5351 1 . TYR 28 28 5351 1 . SER 29 29 5351 1 . HIS 30 30 5351 1 . TYR 31 31 5351 1 . LYS 32 32 5351 1 . GLN 33 33 5351 1 . ALA 34 34 5351 1 . THR 35 35 5351 1 . VAL 36 36 5351 1 . GLY 37 37 5351 1 . ASP 38 38 5351 1 . ILE 39 39 5351 1 . ASN 40 40 5351 1 . THR 41 41 5351 1 . GLU 42 42 5351 1 . ARG 43 43 5351 1 . PRO 44 44 5351 1 . GLY 45 45 5351 1 . MET 46 46 5351 1 . LEU 47 47 5351 1 . ASP 48 48 5351 1 . PHE 49 49 5351 1 . LYS 50 50 5351 1 . GLY 51 51 5351 1 . LYS 52 52 5351 1 . ALA 53 53 5351 1 . LYS 54 54 5351 1 . TRP 55 55 5351 1 . ASP 56 56 5351 1 . ALA 57 57 5351 1 . TRP 58 58 5351 1 . ASN 59 59 5351 1 . GLU 60 60 5351 1 . LEU 61 61 5351 1 . LYS 62 62 5351 1 . GLY 63 63 5351 1 . THR 64 64 5351 1 . SER 65 65 5351 1 . LYS 66 66 5351 1 . GLU 67 67 5351 1 . ASP 68 68 5351 1 . ALA 69 69 5351 1 . MET 70 70 5351 1 . LYS 71 71 5351 1 . ALA 72 72 5351 1 . TYR 73 73 5351 1 . ILE 74 74 5351 1 . ASP 75 75 5351 1 . LYS 76 76 5351 1 . VAL 77 77 5351 1 . GLU 78 78 5351 1 . GLU 79 79 5351 1 . LEU 80 80 5351 1 . LYS 81 81 5351 1 . LYS 82 82 5351 1 . LYS 83 83 5351 1 . TYR 84 84 5351 1 . GLY 85 85 5351 1 . CYS 86 86 5351 1 stop_ save_ save_MTN _Entity.Sf_category entity _Entity.Sf_framecode MTN _Entity.Entry_ID 5351 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name MTN _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 MTN _Entity.Nonpolymer_comp_label $chem_comp_MTN _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 . MTN . 5351 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 5351 _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 $ACBP . 9913 organism . 'Bos taurus' cow . . Eukaryota . Bos taurus . . . . . . . . . . . . . . . . . . . . . 5351 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 5351 _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 $ACBP . 'recombinant technology' . E.coli . . . . . . . . . . . . . . . . . . . . . . . . . . . 5351 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MTN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MTN _Chem_comp.Entry_ID 5351 _Chem_comp.ID MTN _Chem_comp.Provenance . _Chem_comp.Name 'S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MTN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-12-10 _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 MTN _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 MTSL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H18 N O3 S2' _Chem_comp.Formula_weight 264.385 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1RF8 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 14 14:53:34 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 CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O] SMILES CACTVS 3.370 5351 MTN CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O] SMILES_CANONICAL CACTVS 3.370 5351 MTN CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C SMILES 'OpenEye OEToolkits' 1.7.2 5351 MTN CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 5351 MTN InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3 InChI InChI 1.03 5351 MTN MXZPGYFBZHBAQM-UHFFFAOYSA-N InChIKey InChI 1.03 5351 MTN ON1C(C=C(CSS(=O)(=O)C)C1(C)C)(C)C SMILES ACDLabs 12.01 5351 MTN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-$l^{1}-oxidanyl-2,2,5,5-tetramethyl-3-(methylsulfonylsulfanylmethyl)pyrrole 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 5351 MTN 'S-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate' 'SYSTEMATIC NAME' ACDLabs 12.01 5351 MTN 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 O1 . O1 . . O . . N 0 . . . . no no . . . . 19.719 . 7.694 . -14.530 . 3.751 -0.260 0.961 1 . 5351 MTN N1 . N1 . . N . . N 0 . . . . no no . . . . 18.593 . 7.157 . -14.304 . 2.332 0.059 0.797 2 . 5351 MTN C1 . C1 . . C . . N 0 . . . . no no . . . . 17.521 . 7.823 . -13.537 . 2.148 1.189 -0.144 3 . 5351 MTN C2 . C2 . . C . . N 0 . . . . no no . . . . 16.479 . 6.769 . -13.589 . 0.870 0.884 -0.891 4 . 5351 MTN C3 . C3 . . C . . N 0 . . . . no no . . . . 16.848 . 5.689 . -14.251 . 0.568 -0.381 -0.740 5 . 5351 MTN C4 . C4 . . C . . N 0 . . . . no no . . . . 16.002 . 4.479 . -14.456 . -0.636 -1.065 -1.334 6 . 5351 MTN S1 . S1 . . S . . N 0 . . . . no no . . . . 14.280 . 4.648 . -13.889 . -1.862 -1.370 -0.033 7 . 5351 MTN C5 . C5 . . C . . N 0 . . . . no no . . . . 18.251 . 5.793 . -14.797 . 1.614 -1.049 0.123 8 . 5351 MTN C6 . C6 . . C . . N 0 . . . . no no . . . . 19.170 . 4.680 . -14.311 . 0.946 -1.955 1.159 9 . 5351 MTN C7 . C7 . . C . . N 0 . . . . no no . . . . 18.201 . 5.826 . -16.320 . 2.580 -1.857 -0.746 10 . 5351 MTN C8 . C8 . . C . . N 0 . . . . no no . . . . 17.056 . 9.071 . -14.270 . 3.325 1.266 -1.118 11 . 5351 MTN C9 . C9 . . C . . N 0 . . . . no no . . . . 17.927 . 8.146 . -12.101 . 2.010 2.504 0.627 12 . 5351 MTN H2 . H2 . . H . . N 0 . . . . no no . . . . 15.508 . 6.876 . -13.128 . 0.295 1.599 -1.461 13 . 5351 MTN H41 . H41 . . H . . N 0 . . . . no no . . . . 15.980 . 4.264 . -15.535 . -1.073 -0.429 -2.103 14 . 5351 MTN H42 . H42 . . H . . N 0 . . . . no no . . . . 16.460 . 3.651 . -13.895 . -0.333 -2.014 -1.777 15 . 5351 MTN H61 . H61 . . H . . N 0 . . . . no no . . . . 18.835 . 3.719 . -14.728 . 0.254 -1.368 1.763 16 . 5351 MTN H62 . H62 . . H . . N 0 . . . . no no . . . . 20.199 . 4.884 . -14.641 . 0.401 -2.749 0.649 17 . 5351 MTN H63 . H63 . . H . . N 0 . . . . no no . . . . 19.140 . 4.633 . -13.212 . 1.708 -2.393 1.803 18 . 5351 MTN H71 . H71 . . H . . N 0 . . . . no no . . . . 17.949 . 4.825 . -16.701 . 3.429 -2.178 -0.142 19 . 5351 MTN H72 . H72 . . H . . N 0 . . . . no no . . . . 17.435 . 6.545 . -16.646 . 2.066 -2.731 -1.144 20 . 5351 MTN H73 . H73 . . H . . N 0 . . . . no no . . . . 19.182 . 6.131 . -16.712 . 2.934 -1.237 -1.569 21 . 5351 MTN H81 . H81 . . H . . N 0 . . . . no no . . . . 16.258 . 9.560 . -13.692 . 3.322 0.386 -1.762 22 . 5351 MTN H82 . H82 . . H . . N 0 . . . . no no . . . . 17.902 . 9.764 . -14.387 . 3.234 2.164 -1.730 23 . 5351 MTN H83 . H83 . . H . . N 0 . . . . no no . . . . 16.671 . 8.792 . -15.262 . 4.259 1.303 -0.557 24 . 5351 MTN H91 . H91 . . H . . N 0 . . . . no no . . . . 17.090 . 8.639 . -11.585 . 2.910 2.675 1.217 25 . 5351 MTN H92 . H92 . . H . . N 0 . . . . no no . . . . 18.185 . 7.215 . -11.575 . 1.875 3.325 -0.077 26 . 5351 MTN H93 . H93 . . H . . N 0 . . . . no no . . . . 18.799 . 8.817 . -12.109 . 1.146 2.447 1.289 27 . 5351 MTN S2 . S2 . . S . . N 0 . . . . no yes . . . . . . . . . . -2.700 0.479 0.253 28 . 5351 MTN O2 . O2 . . O . . N 0 . . . . no yes . . . . . . . . . . -3.473 0.334 1.437 29 . 5351 MTN O3 . O3 . . O . . N 0 . . . . no yes . . . . . . . . . . -1.599 1.375 0.202 30 . 5351 MTN C12 . C12 . . C . . N 0 . . . . no yes . . . . . . . . . . -3.780 0.714 -1.186 31 . 5351 MTN H4 . H4 . . H . . N 0 . . . . no yes . . . . . . . . . . -4.531 -0.075 -1.209 32 . 5351 MTN H1 . H1 . . H . . N 0 . . . . no yes . . . . . . . . . . -4.272 1.684 -1.116 33 . 5351 MTN H3 . H3 . . H . . N 0 . . . . no yes . . . . . . . . . . -3.183 0.674 -2.097 34 . 5351 MTN 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 O1 N1 no N 1 . 5351 MTN 2 . SING N1 C1 no N 2 . 5351 MTN 3 . SING N1 C5 no N 3 . 5351 MTN 4 . SING C1 C2 no N 4 . 5351 MTN 5 . SING C1 C8 no N 5 . 5351 MTN 6 . SING C1 C9 no N 6 . 5351 MTN 7 . DOUB C2 C3 no N 7 . 5351 MTN 8 . SING C2 H2 no N 8 . 5351 MTN 9 . SING C3 C4 no N 9 . 5351 MTN 10 . SING C3 C5 no N 10 . 5351 MTN 11 . SING C4 S1 no N 11 . 5351 MTN 12 . SING C4 H41 no N 12 . 5351 MTN 13 . SING C4 H42 no N 13 . 5351 MTN 14 . SING C5 C6 no N 14 . 5351 MTN 15 . SING C5 C7 no N 15 . 5351 MTN 16 . SING C6 H61 no N 16 . 5351 MTN 17 . SING C6 H62 no N 17 . 5351 MTN 18 . SING C6 H63 no N 18 . 5351 MTN 19 . SING C7 H71 no N 19 . 5351 MTN 20 . SING C7 H72 no N 20 . 5351 MTN 21 . SING C7 H73 no N 21 . 5351 MTN 22 . SING C8 H81 no N 22 . 5351 MTN 23 . SING C8 H82 no N 23 . 5351 MTN 24 . SING C8 H83 no N 24 . 5351 MTN 25 . SING C9 H91 no N 25 . 5351 MTN 26 . SING C9 H92 no N 26 . 5351 MTN 27 . SING C9 H93 no N 27 . 5351 MTN 28 . SING S1 S2 no N 28 . 5351 MTN 29 . DOUB S2 O2 no N 29 . 5351 MTN 30 . DOUB S2 O3 no N 30 . 5351 MTN 31 . SING S2 C12 no N 31 . 5351 MTN 32 . SING C12 H4 no N 32 . 5351 MTN 33 . SING C12 H1 no N 33 . 5351 MTN 34 . SING C12 H3 no N 34 . 5351 MTN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5351 _Sample.ID 1 _Sample.Type solution` _Sample.Sub_type . _Sample.Details 'The sample contained 1.9 M guanidinium chloride to unfold the protein' _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 'acyl-coenzyme A binding protein' '[U-13C; U-15N]' . . 1 $ACBP . . 1.5 . . mM . . . . 5351 1 2 'guanidinium chloride' 'natural abundance' . . . . . . 1.9 . . M . . . . 5351 1 stop_ save_ ####################### # Sample conditions # ####################### save_Experimental_Conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Experimental_Conditions _Sample_condition_list.Entry_ID 5351 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.3 0.1 n/a 5351 1 temperature 298 1 K 5351 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 5351 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 5351 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 5351 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 5351 _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 '1H-15N HSQC' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Experimental_Conditions . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 5351 1 2 HNCO . . . . . . . . . . . 1 $Sample_1 . . . 1 $Experimental_Conditions . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 5351 1 3 HN(CA)CO . . . . . . . . . . . 1 $Sample_1 . . . 1 $Experimental_Conditions . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 5351 1 4 HN(CO)CA . . . . . . . . . . . 1 $Sample_1 . . . 1 $Experimental_Conditions . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 5351 1 5 HNCA . . . . . . . . . . . 1 $Sample_1 . . . 1 $Experimental_Conditions . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 5351 1 6 HNCACB . . . . . . . . . . . 1 $Sample_1 . . . 1 $Experimental_Conditions . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 5351 1 7 CBCA(CO)NH . . . . . . . . . . . 1 $Sample_1 . . . 1 $Experimental_Conditions . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 5351 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 5351 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_list _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 5351 _NMR_spec_expt.ID 2 _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_list _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 5351 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_list _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 5351 _NMR_spec_expt.ID 4 _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_list _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 5351 _NMR_spec_expt.ID 5 _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_list _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 5351 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_list _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 5351 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_list _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 5351 _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 0.00 external direct . external_to_the_sample cylindrical parallel_to_Bo 1 $entry_citation . . 1 $entry_citation 5351 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode set_1 _Assigned_chem_shift_list.Entry_ID 5351 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Experimental_Conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $Sample_1 . 5351 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 ALA H H 1 8.50 . . 1 . . . . . . . . 5351 1 2 . 1 1 3 3 ALA N N 15 125.35 . . 1 . . . . . . . . 5351 1 3 . 1 1 3 3 ALA CA C 13 53.02 . . 1 . . . . . . . . 5351 1 4 . 1 1 3 3 ALA C C 13 177.87 . . 1 . . . . . . . . 5351 1 5 . 1 1 3 3 ALA CB C 13 19.42 . . 1 . . . . . . . . 5351 1 6 . 1 1 4 4 GLU H H 1 8.33 . . 1 . . . . . . . . 5351 1 7 . 1 1 4 4 GLU N N 15 119.80 . . 1 . . . . . . . . 5351 1 8 . 1 1 4 4 GLU CA C 13 56.97 . . 1 . . . . . . . . 5351 1 9 . 1 1 4 4 GLU C C 13 176.43 . . 1 . . . . . . . . 5351 1 10 . 1 1 4 4 GLU CB C 13 30.28 . . 1 . . . . . . . . 5351 1 11 . 1 1 5 5 PHE H H 1 8.15 . . 1 . . . . . . . . 5351 1 12 . 1 1 5 5 PHE N N 15 120.24 . . 1 . . . . . . . . 5351 1 13 . 1 1 5 5 PHE CA C 13 57.88 . . 1 . . . . . . . . 5351 1 14 . 1 1 5 5 PHE C C 13 175.62 . . 1 . . . . . . . . 5351 1 15 . 1 1 5 5 PHE CB C 13 39.79 . . 1 . . . . . . . . 5351 1 16 . 1 1 6 6 ASP H H 1 8.36 . . 1 . . . . . . . . 5351 1 17 . 1 1 6 6 ASP N N 15 122.04 . . 1 . . . . . . . . 5351 1 18 . 1 1 6 6 ASP CA C 13 54.43 . . 1 . . . . . . . . 5351 1 19 . 1 1 6 6 ASP C C 13 176.25 . . 1 . . . . . . . . 5351 1 20 . 1 1 6 6 ASP CB C 13 41.29 . . 1 . . . . . . . . 5351 1 21 . 1 1 7 7 LYS H H 1 8.21 . . 1 . . . . . . . . 5351 1 22 . 1 1 7 7 LYS N N 15 122.13 . . 1 . . . . . . . . 5351 1 23 . 1 1 7 7 LYS CA C 13 56.99 . . 1 . . . . . . . . 5351 1 24 . 1 1 7 7 LYS C C 13 176.76 . . 1 . . . . . . . . 5351 1 25 . 1 1 7 7 LYS CB C 13 33.10 . . 1 . . . . . . . . 5351 1 26 . 1 1 8 8 ALA H H 1 8.33 . . 1 . . . . . . . . 5351 1 27 . 1 1 8 8 ALA N N 15 124.45 . . 1 . . . . . . . . 5351 1 28 . 1 1 8 8 ALA CA C 13 53.00 . . 1 . . . . . . . . 5351 1 29 . 1 1 8 8 ALA C C 13 177.97 . . 1 . . . . . . . . 5351 1 30 . 1 1 8 8 ALA CB C 13 19.21 . . 1 . . . . . . . . 5351 1 31 . 1 1 9 9 ALA H H 1 8.17 . . 1 . . . . . . . . 5351 1 32 . 1 1 9 9 ALA N N 15 122.76 . . 1 . . . . . . . . 5351 1 33 . 1 1 9 9 ALA C C 13 178.17 . . 1 . . . . . . . . 5351 1 34 . 1 1 9 9 ALA CA C 13 53.00 . . 1 . . . . . . . . 5351 1 35 . 1 1 9 9 ALA CB C 13 19.30 . . 1 . . . . . . . . 5351 1 36 . 1 1 10 10 GLU H H 1 8.30 . . 1 . . . . . . . . 5351 1 37 . 1 1 10 10 GLU N N 15 119.43 . . 1 . . . . . . . . 5351 1 38 . 1 1 10 10 GLU CA C 13 56.87 . . 1 . . . . . . . . 5351 1 39 . 1 1 10 10 GLU C C 13 176.73 . . 1 . . . . . . . . 5351 1 40 . 1 1 10 10 GLU CB C 13 30.33 . . 1 . . . . . . . . 5351 1 41 . 1 1 11 11 GLU H H 1 8.38 . . 1 . . . . . . . . 5351 1 42 . 1 1 11 11 GLU N N 15 121.72 . . 1 . . . . . . . . 5351 1 43 . 1 1 11 11 GLU CA C 13 56.84 . . 1 . . . . . . . . 5351 1 44 . 1 1 11 11 GLU C C 13 176.64 . . 1 . . . . . . . . 5351 1 45 . 1 1 11 11 GLU CB C 13 30.33 . . 1 . . . . . . . . 5351 1 46 . 1 1 12 12 VAL H H 1 8.12 . . 1 . . . . . . . . 5351 1 47 . 1 1 12 12 VAL N N 15 121.12 . . 1 . . . . . . . . 5351 1 48 . 1 1 12 12 VAL CA C 13 62.68 . . 1 . . . . . . . . 5351 1 49 . 1 1 12 12 VAL C C 13 176.19 . . 1 . . . . . . . . 5351 1 50 . 1 1 12 12 VAL CB C 13 32.74 . . 1 . . . . . . . . 5351 1 51 . 1 1 13 13 LYS H H 1 8.31 . . 1 . . . . . . . . 5351 1 52 . 1 1 13 13 LYS N N 15 124.40 . . 1 . . . . . . . . 5351 1 53 . 1 1 13 13 LYS CA C 13 56.61 . . 1 . . . . . . . . 5351 1 54 . 1 1 13 13 LYS C C 13 176.44 . . 1 . . . . . . . . 5351 1 55 . 1 1 13 13 LYS CB C 13 33.19 . . 1 . . . . . . . . 5351 1 56 . 1 1 14 14 HIS H H 1 8.53 . . 1 . . . . . . . . 5351 1 57 . 1 1 14 14 HIS N N 15 119.77 . . 1 . . . . . . . . 5351 1 58 . 1 1 14 14 HIS CA C 13 55.27 . . 1 . . . . . . . . 5351 1 59 . 1 1 14 14 HIS C C 13 174.38 . . 1 . . . . . . . . 5351 1 60 . 1 1 14 14 HIS CB C 13 29.18 . . 1 . . . . . . . . 5351 1 61 . 1 1 15 15 LEU H H 1 8.35 . . 1 . . . . . . . . 5351 1 62 . 1 1 15 15 LEU N N 15 123.90 . . 1 . . . . . . . . 5351 1 63 . 1 1 15 15 LEU C C 13 177.38 . . 1 . . . . . . . . 5351 1 64 . 1 1 15 15 LEU CA C 13 55.42 . . 1 . . . . . . . . 5351 1 65 . 1 1 15 15 LEU CB C 13 42.69 . . 1 . . . . . . . . 5351 1 66 . 1 1 16 16 LYS H H 1 8.52 . . 1 . . . . . . . . 5351 1 67 . 1 1 16 16 LYS N N 15 122.79 . . 1 . . . . . . . . 5351 1 68 . 1 1 16 16 LYS CA C 13 56.62 . . 1 . . . . . . . . 5351 1 69 . 1 1 16 16 LYS C C 13 176.77 . . 1 . . . . . . . . 5351 1 70 . 1 1 16 16 LYS CB C 13 33.15 . . 1 . . . . . . . . 5351 1 71 . 1 1 17 17 THR H H 1 8.16 . . 1 . . . . . . . . 5351 1 72 . 1 1 17 17 THR N N 15 115.74 . . 1 . . . . . . . . 5351 1 73 . 1 1 17 17 THR CA C 13 61.79 . . 1 . . . . . . . . 5351 1 74 . 1 1 17 17 THR C C 13 174.23 . . 1 . . . . . . . . 5351 1 75 . 1 1 17 17 THR CB C 13 70.23 . . 1 . . . . . . . . 5351 1 76 . 1 1 18 18 LYS H H 1 8.47 . . 1 . . . . . . . . 5351 1 77 . 1 1 18 18 LYS N N 15 125.19 . . 1 . . . . . . . . 5351 1 78 . 1 1 18 18 LYS CA C 13 54.52 . . 1 . . . . . . . . 5351 1 79 . 1 1 18 18 LYS C C 13 174.56 . . 1 . . . . . . . . 5351 1 80 . 1 1 18 18 LYS CB C 13 32.74 . . 1 . . . . . . . . 5351 1 81 . 1 1 20 20 ALA H H 1 8.52 . . 1 . . . . . . . . 5351 1 82 . 1 1 20 20 ALA N N 15 124.19 . . 1 . . . . . . . . 5351 1 83 . 1 1 20 20 ALA CA C 13 52.96 . . 1 . . . . . . . . 5351 1 84 . 1 1 20 20 ALA C C 13 177.87 . . 1 . . . . . . . . 5351 1 85 . 1 1 20 20 ALA CB C 13 19.43 . . 1 . . . . . . . . 5351 1 86 . 1 1 21 21 ASP H H 1 8.35 . . 1 . . . . . . . . 5351 1 87 . 1 1 21 21 ASP N N 15 119.28 . . 1 . . . . . . . . 5351 1 88 . 1 1 21 21 ASP CA C 13 54.78 . . 1 . . . . . . . . 5351 1 89 . 1 1 21 21 ASP C C 13 176.68 . . 1 . . . . . . . . 5351 1 90 . 1 1 21 21 ASP CB C 13 41.19 . . 1 . . . . . . . . 5351 1 91 . 1 1 22 22 GLU H H 1 8.40 . . 1 . . . . . . . . 5351 1 92 . 1 1 22 22 GLU CA C 13 57.39 . . 1 . . . . . . . . 5351 1 93 . 1 1 22 22 GLU C C 13 176.94 . . 1 . . . . . . . . 5351 1 94 . 1 1 22 22 GLU N N 15 120.72 . . 1 . . . . . . . . 5351 1 95 . 1 1 23 23 GLU H H 1 8.39 . . 1 . . . . . . . . 5351 1 96 . 1 1 23 23 GLU N N 15 120.81 . . 1 . . . . . . . . 5351 1 97 . 1 1 23 23 GLU CA C 13 57.33 . . 1 . . . . . . . . 5351 1 98 . 1 1 23 23 GLU C C 13 176.94 . . 1 . . . . . . . . 5351 1 99 . 1 1 24 24 MET H H 1 8.27 . . 1 . . . . . . . . 5351 1 100 . 1 1 24 24 MET N N 15 120.30 . . 1 . . . . . . . . 5351 1 101 . 1 1 24 24 MET CA C 13 56.01 . . 1 . . . . . . . . 5351 1 102 . 1 1 24 24 MET C C 13 176.30 . . 1 . . . . . . . . 5351 1 103 . 1 1 24 24 MET CB C 13 32.75 . . 1 . . . . . . . . 5351 1 104 . 1 1 25 25 LEU H H 1 8.10 . . 1 . . . . . . . . 5351 1 105 . 1 1 25 25 LEU N N 15 122.02 . . 1 . . . . . . . . 5351 1 106 . 1 1 25 25 LEU C C 13 177.45 . . 1 . . . . . . . . 5351 1 107 . 1 1 25 25 LEU CA C 13 55.87 . . 1 . . . . . . . . 5351 1 108 . 1 1 25 25 LEU CB C 13 42.43 . . 1 . . . . . . . . 5351 1 109 . 1 1 26 26 PHE H H 1 8.18 . . 1 . . . . . . . . 5351 1 110 . 1 1 26 26 PHE N N 15 120.68 . . 1 . . . . . . . . 5351 1 111 . 1 1 26 26 PHE CA C 13 58.38 . . 1 . . . . . . . . 5351 1 112 . 1 1 26 26 PHE C C 13 176.07 . . 1 . . . . . . . . 5351 1 113 . 1 1 26 26 PHE CB C 13 39.55 . . 1 . . . . . . . . 5351 1 114 . 1 1 27 27 ILE H H 1 7.94 . . 1 . . . . . . . . 5351 1 115 . 1 1 27 27 ILE N N 15 121.28 . . 1 . . . . . . . . 5351 1 116 . 1 1 27 27 ILE CA C 13 61.96 . . 1 . . . . . . . . 5351 1 117 . 1 1 27 27 ILE C C 13 176.25 . . 1 . . . . . . . . 5351 1 118 . 1 1 27 27 ILE CB C 13 38.68 . . 1 . . . . . . . . 5351 1 119 . 1 1 28 28 TYR H H 1 8.15 . . 1 . . . . . . . . 5351 1 120 . 1 1 28 28 TYR N N 15 122.57 . . 1 . . . . . . . . 5351 1 121 . 1 1 28 28 TYR CA C 13 58.30 . . 1 . . . . . . . . 5351 1 122 . 1 1 28 28 TYR C C 13 178.67 . . 1 . . . . . . . . 5351 1 123 . 1 1 28 28 TYR CB C 13 38.77 . . 1 . . . . . . . . 5351 1 124 . 1 1 29 29 SER H H 1 8.17 . . 1 . . . . . . . . 5351 1 125 . 1 1 29 29 SER N N 15 116.09 . . 1 . . . . . . . . 5351 1 126 . 1 1 29 29 SER CA C 13 58.79 . . 1 . . . . . . . . 5351 1 127 . 1 1 29 29 SER C C 13 174.50 . . 1 . . . . . . . . 5351 1 128 . 1 1 29 29 SER CB C 13 64.01 . . 1 . . . . . . . . 5351 1 129 . 1 1 30 30 HIS H H 1 8.38 . . 1 . . . . . . . . 5351 1 130 . 1 1 30 30 HIS N N 15 120.08 . . 1 . . . . . . . . 5351 1 131 . 1 1 30 30 HIS CA C 13 55.86 . . 1 . . . . . . . . 5351 1 132 . 1 1 30 30 HIS C C 13 174.29 . . 1 . . . . . . . . 5351 1 133 . 1 1 30 30 HIS CB C 13 28.98 . . 1 . . . . . . . . 5351 1 134 . 1 1 31 31 TYR H H 1 8.16 . . 1 . . . . . . . . 5351 1 135 . 1 1 31 31 TYR N N 15 121.04 . . 1 . . . . . . . . 5351 1 136 . 1 1 31 31 TYR CA C 13 58.34 . . 1 . . . . . . . . 5351 1 137 . 1 1 31 31 TYR C C 13 175.75 . . 1 . . . . . . . . 5351 1 138 . 1 1 31 31 TYR CB C 13 38.97 . . 1 . . . . . . . . 5351 1 139 . 1 1 32 32 LYS H H 1 8.27 . . 1 . . . . . . . . 5351 1 140 . 1 1 32 32 LYS N N 15 123.39 . . 1 . . . . . . . . 5351 1 141 . 1 1 32 32 LYS CA C 13 56.58 . . 1 . . . . . . . . 5351 1 142 . 1 1 32 32 LYS C C 13 176.25 . . 1 . . . . . . . . 5351 1 143 . 1 1 32 32 LYS CB C 13 33.20 . . 1 . . . . . . . . 5351 1 144 . 1 1 33 33 GLN H H 1 8.34 . . 1 . . . . . . . . 5351 1 145 . 1 1 33 33 GLN N N 15 121.79 . . 1 . . . . . . . . 5351 1 146 . 1 1 33 33 GLN CA C 13 56.13 . . 1 . . . . . . . . 5351 1 147 . 1 1 33 33 GLN C C 13 175.78 . . 1 . . . . . . . . 5351 1 148 . 1 1 33 33 GLN CB C 13 29.70 . . 1 . . . . . . . . 5351 1 149 . 1 1 34 34 ALA H H 1 8.43 . . 1 . . . . . . . . 5351 1 150 . 1 1 34 34 ALA N N 15 125.54 . . 1 . . . . . . . . 5351 1 151 . 1 1 34 34 ALA CA C 13 52.84 . . 1 . . . . . . . . 5351 1 152 . 1 1 34 34 ALA C C 13 177.88 . . 1 . . . . . . . . 5351 1 153 . 1 1 34 34 ALA CB C 13 19.61 . . 1 . . . . . . . . 5351 1 154 . 1 1 35 35 THR H H 1 8.24 . . 1 . . . . . . . . 5351 1 155 . 1 1 35 35 THR N N 15 113.74 . . 1 . . . . . . . . 5351 1 156 . 1 1 35 35 THR CA C 13 61.80 . . 1 . . . . . . . . 5351 1 157 . 1 1 35 35 THR C C 13 174.74 . . 1 . . . . . . . . 5351 1 158 . 1 1 35 35 THR CB C 13 70.20 . . 1 . . . . . . . . 5351 1 159 . 1 1 36 36 VAL H H 1 8.20 . . 1 . . . . . . . . 5351 1 160 . 1 1 36 36 VAL N N 15 121.99 . . 1 . . . . . . . . 5351 1 161 . 1 1 36 36 VAL CA C 13 62.73 . . 1 . . . . . . . . 5351 1 162 . 1 1 36 36 VAL C C 13 176.54 . . 1 . . . . . . . . 5351 1 163 . 1 1 36 36 VAL CB C 13 33.10 . . 1 . . . . . . . . 5351 1 164 . 1 1 37 37 GLY H H 1 8.46 . . 1 . . . . . . . . 5351 1 165 . 1 1 37 37 GLY N N 15 112.19 . . 1 . . . . . . . . 5351 1 166 . 1 1 37 37 GLY CA C 13 45.33 . . 1 . . . . . . . . 5351 1 167 . 1 1 37 37 GLY C C 13 173.76 . . 1 . . . . . . . . 5351 1 168 . 1 1 38 38 ASP H H 1 8.30 . . 1 . . . . . . . . 5351 1 169 . 1 1 38 38 ASP N N 15 120.89 . . 1 . . . . . . . . 5351 1 170 . 1 1 38 38 ASP CA C 13 54.34 . . 1 . . . . . . . . 5351 1 171 . 1 1 38 38 ASP C C 13 176.48 . . 1 . . . . . . . . 5351 1 172 . 1 1 38 38 ASP CB C 13 41.47 . . 1 . . . . . . . . 5351 1 173 . 1 1 39 39 ILE H H 1 8.17 . . 1 . . . . . . . . 5351 1 174 . 1 1 39 39 ILE N N 15 120.39 . . 1 . . . . . . . . 5351 1 175 . 1 1 39 39 ILE CA C 13 61.68 . . 1 . . . . . . . . 5351 1 176 . 1 1 39 39 ILE C C 13 176.10 . . 1 . . . . . . . . 5351 1 177 . 1 1 39 39 ILE CB C 13 39.06 . . 1 . . . . . . . . 5351 1 178 . 1 1 40 40 ASN H H 1 8.59 . . 1 . . . . . . . . 5351 1 179 . 1 1 40 40 ASN N N 15 122.06 . . 1 . . . . . . . . 5351 1 180 . 1 1 40 40 ASN CA C 13 53.62 . . 1 . . . . . . . . 5351 1 181 . 1 1 40 40 ASN C C 13 175.55 . . 1 . . . . . . . . 5351 1 182 . 1 1 40 40 ASN CB C 13 39.12 . . 1 . . . . . . . . 5351 1 183 . 1 1 41 41 THR H H 1 8.11 . . 1 . . . . . . . . 5351 1 184 . 1 1 41 41 THR N N 15 114.26 . . 1 . . . . . . . . 5351 1 185 . 1 1 41 41 THR CA C 13 62.18 . . 1 . . . . . . . . 5351 1 186 . 1 1 41 41 THR C C 13 174.58 . . 1 . . . . . . . . 5351 1 187 . 1 1 41 41 THR CB C 13 69.79 . . 1 . . . . . . . . 5351 1 188 . 1 1 42 42 GLU H H 1 8.41 . . 1 . . . . . . . . 5351 1 189 . 1 1 42 42 GLU N N 15 123.05 . . 1 . . . . . . . . 5351 1 190 . 1 1 42 42 GLU CA C 13 56.63 . . 1 . . . . . . . . 5351 1 191 . 1 1 42 42 GLU C C 13 176.14 . . 1 . . . . . . . . 5351 1 192 . 1 1 42 42 GLU CB C 13 30.32 . . 1 . . . . . . . . 5351 1 193 . 1 1 43 43 ARG H H 1 8.33 . . 1 . . . . . . . . 5351 1 194 . 1 1 43 43 ARG N N 15 122.82 . . 1 . . . . . . . . 5351 1 195 . 1 1 43 43 ARG CA C 13 54.16 . . 1 . . . . . . . . 5351 1 196 . 1 1 43 43 ARG C C 13 174.19 . . 1 . . . . . . . . 5351 1 197 . 1 1 43 43 ARG CB C 13 30.36 . . 1 . . . . . . . . 5351 1 198 . 1 1 45 45 GLY H H 1 8.59 . . 1 . . . . . . . . 5351 1 199 . 1 1 45 45 GLY N N 15 109.47 . . 1 . . . . . . . . 5351 1 200 . 1 1 45 45 GLY CA C 13 45.58 . . 1 . . . . . . . . 5351 1 201 . 1 1 45 45 GLY C C 13 174.45 . . 1 . . . . . . . . 5351 1 202 . 1 1 46 46 MET H H 1 8.19 . . 1 . . . . . . . . 5351 1 203 . 1 1 46 46 MET N N 15 119.75 . . 1 . . . . . . . . 5351 1 204 . 1 1 46 46 MET CA C 13 55.99 . . 1 . . . . . . . . 5351 1 205 . 1 1 46 46 MET C C 13 176.45 . . 1 . . . . . . . . 5351 1 206 . 1 1 46 46 MET CB C 13 33.08 . . 1 . . . . . . . . 5351 1 207 . 1 1 47 47 LEU H H 1 8.28 . . 1 . . . . . . . . 5351 1 208 . 1 1 47 47 LEU N N 15 122.44 . . 1 . . . . . . . . 5351 1 209 . 1 1 47 47 LEU CA C 13 55.45 . . 1 . . . . . . . . 5351 1 210 . 1 1 47 47 LEU C C 13 176.95 . . 1 . . . . . . . . 5351 1 211 . 1 1 47 47 LEU CB C 13 42.38 . . 1 . . . . . . . . 5351 1 212 . 1 1 48 48 ASP H H 1 8.25 . . 1 . . . . . . . . 5351 1 213 . 1 1 48 48 ASP N N 15 120.57 . . 1 . . . . . . . . 5351 1 214 . 1 1 48 48 ASP CA C 13 54.18 . . 1 . . . . . . . . 5351 1 215 . 1 1 48 48 ASP C C 13 175.89 . . 1 . . . . . . . . 5351 1 216 . 1 1 48 48 ASP CB C 13 41.33 . . 1 . . . . . . . . 5351 1 217 . 1 1 49 49 PHE H H 1 8.15 . . 1 . . . . . . . . 5351 1 218 . 1 1 49 49 PHE N N 15 120.64 . . 1 . . . . . . . . 5351 1 219 . 1 1 49 49 PHE CA C 13 58.14 . . 1 . . . . . . . . 5351 1 220 . 1 1 49 49 PHE C C 13 175.95 . . 1 . . . . . . . . 5351 1 221 . 1 1 49 49 PHE CB C 13 39.62 . . 1 . . . . . . . . 5351 1 222 . 1 1 50 50 LYS H H 1 8.33 . . 1 . . . . . . . . 5351 1 223 . 1 1 50 50 LYS N N 15 122.92 . . 1 . . . . . . . . 5351 1 224 . 1 1 50 50 LYS CA C 13 56.73 . . 1 . . . . . . . . 5351 1 225 . 1 1 50 50 LYS C C 13 176.98 . . 1 . . . . . . . . 5351 1 226 . 1 1 50 50 LYS CB C 13 33.02 . . 1 . . . . . . . . 5351 1 227 . 1 1 51 51 GLY H H 1 8.04 . . 1 . . . . . . . . 5351 1 228 . 1 1 51 51 GLY N N 15 109.56 . . 1 . . . . . . . . 5351 1 229 . 1 1 51 51 GLY CA C 13 45.59 . . 1 . . . . . . . . 5351 1 230 . 1 1 51 51 GLY C C 13 174.09 . . 1 . . . . . . . . 5351 1 231 . 1 1 52 52 LYS H H 1 8.20 . . 1 . . . . . . . . 5351 1 232 . 1 1 52 52 LYS N N 15 121.27 . . 1 . . . . . . . . 5351 1 233 . 1 1 52 52 LYS CA C 13 56.62 . . 1 . . . . . . . . 5351 1 234 . 1 1 52 52 LYS C C 13 176.57 . . 1 . . . . . . . . 5351 1 235 . 1 1 52 52 LYS CB C 13 33.33 . . 1 . . . . . . . . 5351 1 236 . 1 1 53 53 ALA H H 1 8.38 . . 1 . . . . . . . . 5351 1 237 . 1 1 53 53 ALA N N 15 124.95 . . 1 . . . . . . . . 5351 1 238 . 1 1 53 53 ALA CA C 13 52.87 . . 1 . . . . . . . . 5351 1 239 . 1 1 53 53 ALA C C 13 178.04 . . 1 . . . . . . . . 5351 1 240 . 1 1 53 53 ALA CB C 13 19.35 . . 1 . . . . . . . . 5351 1 241 . 1 1 54 54 LYS H H 1 8.19 . . 1 . . . . . . . . 5351 1 242 . 1 1 54 54 LYS N N 15 120.44 . . 1 . . . . . . . . 5351 1 243 . 1 1 54 54 LYS CA C 13 56.94 . . 1 . . . . . . . . 5351 1 244 . 1 1 54 54 LYS C C 13 176.65 . . 1 . . . . . . . . 5351 1 245 . 1 1 54 54 LYS CB C 13 33.05 . . 1 . . . . . . . . 5351 1 246 . 1 1 55 55 TRP H H 1 8.04 . . 1 . . . . . . . . 5351 1 247 . 1 1 55 55 TRP N N 15 121.22 . . 1 . . . . . . . . 5351 1 248 . 1 1 55 55 TRP CA C 13 57.60 . . 1 . . . . . . . . 5351 1 249 . 1 1 55 55 TRP C C 13 176.17 . . 1 . . . . . . . . 5351 1 250 . 1 1 55 55 TRP CB C 13 29.75 . . 1 . . . . . . . . 5351 1 251 . 1 1 57 57 ALA H H 1 7.97 . . 1 . . . . . . . . 5351 1 252 . 1 1 57 57 ALA N N 15 123.51 . . 1 . . . . . . . . 5351 1 253 . 1 1 57 57 ALA CA C 13 53.21 . . 1 . . . . . . . . 5351 1 254 . 1 1 57 57 ALA C C 13 177.96 . . 1 . . . . . . . . 5351 1 255 . 1 1 57 57 ALA CB C 13 19.13 . . 1 . . . . . . . . 5351 1 256 . 1 1 58 58 TRP H H 1 8.08 . . 1 . . . . . . . . 5351 1 257 . 1 1 58 58 TRP N N 15 119.41 . . 1 . . . . . . . . 5351 1 258 . 1 1 58 58 TRP CA C 13 58.17 . . 1 . . . . . . . . 5351 1 259 . 1 1 58 58 TRP C C 13 176.48 . . 1 . . . . . . . . 5351 1 260 . 1 1 58 58 TRP CB C 13 29.50 . . 1 . . . . . . . . 5351 1 261 . 1 1 59 59 ASN H H 1 8.08 . . 1 . . . . . . . . 5351 1 262 . 1 1 59 59 ASN CA C 13 53.79 . . 1 . . . . . . . . 5351 1 263 . 1 1 59 59 ASN C C 13 175.32 . . 1 . . . . . . . . 5351 1 264 . 1 1 59 59 ASN CB C 13 38.97 . . 1 . . . . . . . . 5351 1 265 . 1 1 59 59 ASN N N 15 119.33 . . 1 . . . . . . . . 5351 1 266 . 1 1 60 60 GLU H H 1 8.17 . . 1 . . . . . . . . 5351 1 267 . 1 1 60 60 GLU N N 15 120.47 . . 1 . . . . . . . . 5351 1 268 . 1 1 60 60 GLU C C 13 176.58 . . 1 . . . . . . . . 5351 1 269 . 1 1 60 60 GLU CA C 13 57.02 . . 1 . . . . . . . . 5351 1 270 . 1 1 61 61 LEU H H 1 8.13 . . 1 . . . . . . . . 5351 1 271 . 1 1 61 61 LEU N N 15 122.01 . . 1 . . . . . . . . 5351 1 272 . 1 1 61 61 LEU CA C 13 55.50 . . 1 . . . . . . . . 5351 1 273 . 1 1 61 61 LEU C C 13 177.57 . . 1 . . . . . . . . 5351 1 274 . 1 1 61 61 LEU CB C 13 42.26 . . 1 . . . . . . . . 5351 1 275 . 1 1 62 62 LYS H H 1 8.21 . . 1 . . . . . . . . 5351 1 276 . 1 1 62 62 LYS N N 15 121.60 . . 1 . . . . . . . . 5351 1 277 . 1 1 62 62 LYS CA C 13 56.72 . . 1 . . . . . . . . 5351 1 278 . 1 1 62 62 LYS CB C 13 33.21 . . 1 . . . . . . . . 5351 1 279 . 1 1 62 62 LYS C C 13 177.26 . . 1 . . . . . . . . 5351 1 280 . 1 1 63 63 GLY H H 1 8.45 . . 1 . . . . . . . . 5351 1 281 . 1 1 63 63 GLY N N 15 110.07 . . 1 . . . . . . . . 5351 1 282 . 1 1 63 63 GLY CA C 13 45.65 . . 1 . . . . . . . . 5351 1 283 . 1 1 63 63 GLY C C 13 174.49 . . 1 . . . . . . . . 5351 1 284 . 1 1 64 64 THR H H 1 8.13 . . 1 . . . . . . . . 5351 1 285 . 1 1 64 64 THR N N 15 113.35 . . 1 . . . . . . . . 5351 1 286 . 1 1 64 64 THR CA C 13 61.87 . . 1 . . . . . . . . 5351 1 287 . 1 1 64 64 THR C C 13 174.91 . . 1 . . . . . . . . 5351 1 288 . 1 1 64 64 THR CB C 13 70.24 . . 1 . . . . . . . . 5351 1 289 . 1 1 65 65 SER H H 1 8.56 . . 1 . . . . . . . . 5351 1 290 . 1 1 65 65 SER N N 15 118.64 . . 1 . . . . . . . . 5351 1 291 . 1 1 65 65 SER CA C 13 58.67 . . 1 . . . . . . . . 5351 1 292 . 1 1 65 65 SER C C 13 175.09 . . 1 . . . . . . . . 5351 1 293 . 1 1 65 65 SER CB C 13 64.16 . . 1 . . . . . . . . 5351 1 294 . 1 1 66 66 LYS H H 1 8.52 . . 1 . . . . . . . . 5351 1 295 . 1 1 66 66 LYS N N 15 123.69 . . 1 . . . . . . . . 5351 1 296 . 1 1 66 66 LYS CA C 13 57.48 . . 1 . . . . . . . . 5351 1 297 . 1 1 66 66 LYS C C 13 177.28 . . 1 . . . . . . . . 5351 1 298 . 1 1 66 66 LYS CB C 13 32.90 . . 1 . . . . . . . . 5351 1 299 . 1 1 67 67 GLU H H 1 8.45 . . 1 . . . . . . . . 5351 1 300 . 1 1 67 67 GLU N N 15 120.80 . . 1 . . . . . . . . 5351 1 301 . 1 1 67 67 GLU C C 13 177.03 . . 1 . . . . . . . . 5351 1 302 . 1 1 67 67 GLU CA C 13 57.58 . . 1 . . . . . . . . 5351 1 303 . 1 1 67 67 GLU CB C 13 30.02 . . 1 . . . . . . . . 5351 1 304 . 1 1 68 68 ASP H H 1 8.30 . . 1 . . . . . . . . 5351 1 305 . 1 1 68 68 ASP N N 15 120.90 . . 1 . . . . . . . . 5351 1 306 . 1 1 68 68 ASP CA C 13 55.20 . . 1 . . . . . . . . 5351 1 307 . 1 1 68 68 ASP C C 13 176.87 . . 1 . . . . . . . . 5351 1 308 . 1 1 68 68 ASP CB C 13 41.31 . . 1 . . . . . . . . 5351 1 309 . 1 1 69 69 ALA H H 1 8.21 . . 1 . . . . . . . . 5351 1 310 . 1 1 69 69 ALA N N 15 124.03 . . 1 . . . . . . . . 5351 1 311 . 1 1 69 69 ALA CA C 13 53.53 . . 1 . . . . . . . . 5351 1 312 . 1 1 69 69 ALA C C 13 178.59 . . 1 . . . . . . . . 5351 1 313 . 1 1 69 69 ALA CB C 13 19.31 . . 1 . . . . . . . . 5351 1 314 . 1 1 70 70 MET H H 1 8.28 . . 1 . . . . . . . . 5351 1 315 . 1 1 70 70 MET N N 15 118.37 . . 1 . . . . . . . . 5351 1 316 . 1 1 70 70 MET CA C 13 56.37 . . 1 . . . . . . . . 5351 1 317 . 1 1 70 70 MET C C 13 176.94 . . 1 . . . . . . . . 5351 1 318 . 1 1 70 70 MET CB C 13 32.78 . . 1 . . . . . . . . 5351 1 319 . 1 1 71 71 LYS H H 1 8.12 . . 1 . . . . . . . . 5351 1 320 . 1 1 71 71 LYS N N 15 121.49 . . 1 . . . . . . . . 5351 1 321 . 1 1 71 71 LYS CA C 13 57.41 . . 1 . . . . . . . . 5351 1 322 . 1 1 71 71 LYS CB C 13 33.03 . . 1 . . . . . . . . 5351 1 323 . 1 1 71 71 LYS C C 13 176.65 . . 1 . . . . . . . . 5351 1 324 . 1 1 73 73 TYR H H 1 8.08 . . 1 . . . . . . . . 5351 1 325 . 1 1 73 73 TYR N N 15 119.46 . . 1 . . . . . . . . 5351 1 326 . 1 1 73 73 TYR CA C 13 58.93 . . 1 . . . . . . . . 5351 1 327 . 1 1 74 74 ILE H H 1 8.06 . . 1 . . . . . . . . 5351 1 328 . 1 1 74 74 ILE N N 15 121.84 . . 1 . . . . . . . . 5351 1 329 . 1 1 74 74 ILE CA C 13 61.99 . . 1 . . . . . . . . 5351 1 330 . 1 1 75 75 ASP H H 1 8.34 . . 1 . . . . . . . . 5351 1 331 . 1 1 75 75 ASP N N 15 122.99 . . 1 . . . . . . . . 5351 1 332 . 1 1 75 75 ASP CA C 13 55.15 . . 1 . . . . . . . . 5351 1 333 . 1 1 75 75 ASP CB C 13 41.24 . . 1 . . . . . . . . 5351 1 334 . 1 1 75 75 ASP C C 13 176.74 . . 1 . . . . . . . . 5351 1 335 . 1 1 76 76 LYS H H 1 8.16 . . 1 . . . . . . . . 5351 1 336 . 1 1 76 76 LYS N N 15 121.64 . . 1 . . . . . . . . 5351 1 337 . 1 1 76 76 LYS CA C 13 57.37 . . 1 . . . . . . . . 5351 1 338 . 1 1 76 76 LYS C C 13 177.38 . . 1 . . . . . . . . 5351 1 339 . 1 1 77 77 VAL H H 1 8.17 . . 1 . . . . . . . . 5351 1 340 . 1 1 77 77 VAL N N 15 120.91 . . 1 . . . . . . . . 5351 1 341 . 1 1 77 77 VAL CA C 13 64.26 . . 1 . . . . . . . . 5351 1 342 . 1 1 77 77 VAL C C 13 177.12 . . 1 . . . . . . . . 5351 1 343 . 1 1 77 77 VAL CB C 13 32.45 . . 1 . . . . . . . . 5351 1 344 . 1 1 78 78 GLU H H 1 8.43 . . 1 . . . . . . . . 5351 1 345 . 1 1 78 78 GLU N N 15 122.47 . . 1 . . . . . . . . 5351 1 346 . 1 1 78 78 GLU C C 13 177.53 . . 1 . . . . . . . . 5351 1 347 . 1 1 79 79 GLU H H 1 8.28 . . 1 . . . . . . . . 5351 1 348 . 1 1 79 79 GLU N N 15 121.04 . . 1 . . . . . . . . 5351 1 349 . 1 1 79 79 GLU C C 13 177.48 . . 1 . . . . . . . . 5351 1 350 . 1 1 79 79 GLU CA C 13 57.66 . . 1 . . . . . . . . 5351 1 351 . 1 1 79 79 GLU CB C 13 29.99 . . 1 . . . . . . . . 5351 1 352 . 1 1 80 80 LEU H H 1 8.20 . . 1 . . . . . . . . 5351 1 353 . 1 1 80 80 LEU N N 15 122.06 . . 1 . . . . . . . . 5351 1 354 . 1 1 80 80 LEU C C 13 178.04 . . 1 . . . . . . . . 5351 1 355 . 1 1 80 80 LEU CB C 13 42.34 . . 1 . . . . . . . . 5351 1 356 . 1 1 80 80 LEU CA C 13 56.37 . . 1 . . . . . . . . 5351 1 357 . 1 1 81 81 LYS H H 1 8.26 . . 1 . . . . . . . . 5351 1 358 . 1 1 81 81 LYS N N 15 120.85 . . 1 . . . . . . . . 5351 1 359 . 1 1 81 81 LYS CA C 13 57.74 . . 1 . . . . . . . . 5351 1 360 . 1 1 81 81 LYS C C 13 177.59 . . 1 . . . . . . . . 5351 1 361 . 1 1 81 81 LYS CB C 13 32.91 . . 1 . . . . . . . . 5351 1 362 . 1 1 82 82 LYS H H 1 8.09 . . 1 . . . . . . . . 5351 1 363 . 1 1 82 82 LYS N N 15 121.04 . . 1 . . . . . . . . 5351 1 364 . 1 1 82 82 LYS C C 13 177.23 . . 1 . . . . . . . . 5351 1 365 . 1 1 82 82 LYS CA C 13 57.35 . . 1 . . . . . . . . 5351 1 366 . 1 1 82 82 LYS CB C 13 32.95 . . 1 . . . . . . . . 5351 1 367 . 1 1 83 83 LYS H H 1 8.20 . . 1 . . . . . . . . 5351 1 368 . 1 1 83 83 LYS N N 15 121.58 . . 1 . . . . . . . . 5351 1 369 . 1 1 83 83 LYS C C 13 176.80 . . 1 . . . . . . . . 5351 1 370 . 1 1 84 84 TYR H H 1 8.21 . . 1 . . . . . . . . 5351 1 371 . 1 1 84 84 TYR N N 15 119.12 . . 1 . . . . . . . . 5351 1 372 . 1 1 84 84 TYR CA C 13 58.21 . . 1 . . . . . . . . 5351 1 373 . 1 1 84 84 TYR C C 13 176.33 . . 1 . . . . . . . . 5351 1 374 . 1 1 84 84 TYR CB C 13 39.24 . . 1 . . . . . . . . 5351 1 375 . 1 1 85 85 GLY H H 1 8.28 . . 1 . . . . . . . . 5351 1 376 . 1 1 85 85 GLY N N 15 110.30 . . 1 . . . . . . . . 5351 1 377 . 1 1 85 85 GLY CA C 13 45.85 . . 1 . . . . . . . . 5351 1 378 . 1 1 85 85 GLY C C 13 173.64 . . 1 . . . . . . . . 5351 1 379 . 1 1 86 86 CYS H H 1 8.06 . . 1 . . . . . . . . 5351 1 380 . 1 1 86 86 CYS N N 15 123.21 . . 1 . . . . . . . . 5351 1 381 . 1 1 86 86 CYS CA C 13 57.10 . . 1 . . . . . . . . 5351 1 382 . 1 1 86 86 CYS C C 13 179.10 . . 1 . . . . . . . . 5351 1 383 . 1 1 86 86 CYS CB C 13 42.85 . . 1 . . . . . . . . 5351 1 stop_ save_