data_5601 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5601 _Entry.Title ; Complete 1H,13C,15N assignments of zinc Pyrococcus furiosus rubredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-11-26 _Entry.Accession_date 2002-11-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Catherine Bougault . M. . 5601 2 Marly Eidsness . K. . 5601 3 James Prestegard . H. . 5601 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5601 coupling_constants 2 5601 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 476 5601 '15N chemical shifts' 159 5601 '13C chemical shifts' 550 5601 'coupling constants' 108 5601 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 2 . . 2008-07-30 2002-11-26 update BMRB 'Updating non-standard residue' 5601 1 . . 2003-05-14 2002-11-26 original author . 5601 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4051 'CpRdFe(III) 1H,13C,15N data' 5601 BMRB 4050 'CpRdFe(II) 1H,13C,15N data' 5601 BMRB 4182 'CpRdFe(II) 1H data' 5601 BMRB 4137 'CpRdFe(II) and CpRdFe(III) 1H/2H isotopic shifts' 5601 BMRB 4066 'CpRdFe(II) and CpRdFe(III) 15N hyperfine shifts' 5601 BMRB 4319 'CpRdFe(III) 1H-15N and 1H-13C dipolar shifts' 5601 BMRB 4320 'CpRdFe(II) 1H-15N and 1H-13C dipolar shifts' 5601 BMRB 5600 'CpRdZn(II) 1H,13C,15N data' 5601 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5601 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22580601 _Citation.DOI . _Citation.PubMed_ID 12693931 _Citation.Full_citation . _Citation.Title 'Hydrogen Bonds in Rubredoxins from Mesophilic and Hyperthermophilic Organisms' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 15 _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 4357 _Citation.Page_last 4372 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Catherine Bougault . M. . 5601 1 2 Marly Eidsness . K. . 5601 1 3 James Prestegard . H. . 5601 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID rubredoxin 5601 1 'pyrococcus furiosus' 5601 1 assignment 5601 1 'scalar couplings' 5601 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_PfRdZn _Assembly.Sf_category assembly _Assembly.Sf_framecode PfRdZn _Assembly.Entry_ID 5601 _Assembly.ID 1 _Assembly.Name rubredoxin _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 5601 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 fMetPfRdZn 1 $fMetPfRd . . . native . . . . . 5601 1 2 Zn1 4 $ZN . . . native . . . . . 5601 1 3 MetPfRdZn 2 $MetPfRd . . . native . . . . . 5601 1 4 Zn2 4 $ZN . . . native . . . . . 5601 1 5 WT-PfRdZn 3 $WT-PfRdZn . . . native . . . . . 5601 1 6 Zn3 4 $ZN . . . native . . . . . 5601 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 . 1 . 1 CYS 6 6 SG . 2 . 4 ZN 1 1 ZN . . . . . . . . . . 5601 1 2 'metal coordination' single . 1 . 1 CYS 9 9 SG . 2 . 4 ZN 1 1 ZN . . . . . . . . . . 5601 1 3 'metal coordination' single . 1 . 1 CYS 39 39 SG . 2 . 4 ZN 1 1 ZN . . . . . . . . . . 5601 1 4 'metal coordination' single . 1 . 1 CYS 42 42 SG . 2 . 4 ZN 1 1 ZN . . . . . . . . . . 5601 1 5 'metal coordination' single . 3 . 2 CYS 6 6 SG . 4 . 4 ZN 1 1 ZN . . . . . . . . . . 5601 1 6 'metal coordination' single . 3 . 2 CYS 9 9 SG . 4 . 4 ZN 1 1 ZN . . . . . . . . . . 5601 1 7 'metal coordination' single . 3 . 2 CYS 39 39 SG . 4 . 4 ZN 1 1 ZN . . . . . . . . . . 5601 1 8 'metal coordination' single . 3 . 2 CYS 42 42 SG . 4 . 4 ZN 1 1 ZN . . . . . . . . . . 5601 1 9 'metal coordination' single . 5 . 3 CYS 5 5 SG . 6 . 4 ZN 1 1 ZN . . . . . . . . . . 5601 1 10 'metal coordination' single . 5 . 3 CYS 8 8 SG . 6 . 4 ZN 1 1 ZN . . . . . . . . . . 5601 1 11 'metal coordination' single . 5 . 3 CYS 38 38 SG . 6 . 4 ZN 1 1 ZN . . . . . . . . . . 5601 1 12 'metal coordination' single . 5 . 3 CYS 41 41 SG . 6 . 4 ZN 1 1 ZN . . . . . . . . . . 5601 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1BQ8 . . . . . 'The X-ray structure correspond to the Fe(III) protein and not the zinc form of the methionine mutant studied here' 5601 1 yes PDB 1ZRP . . . . . 'The structure in the pdb corresponds to the minor form of the proteins present here (PfRdZn)' 5601 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID rubredoxin system 5601 1 PfRdZn abbreviation 5601 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 5601 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_fMetPfRd _Entity.Sf_category entity _Entity.Sf_framecode fMetPfRd _Entity.Entry_ID 5601 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'pyrococcus furiosus rubredoxin' _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 ; XAKWVCKICGYIYDEDAGDP DNGISPGTKFEELPDDWVCP ICGAPKSEFEKLED ; _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 54 _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 6443.68 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; X=FME The given mass takes into account the uniform 13C, 15N labeling. ; _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-01-16 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 . . SWISS-PROT P24297 . 'RUBR_PYRFU Rubredoxin (Rd)' . . . . . 100.00 54 100 100 3e-27 . . . . 5601 1 . . REF NP_579011.1 . 'rubredoxin [Pyrococcus furiosus DSM3638]' . . . . . 100.00 54 100 100 3e-27 . . . . 5601 1 . . GenBank AAL81406.1 . 'rubredoxin [Pyrococcus furiosus DSM3638]' . . . . . 100.00 54 100 100 3e-27 . . . . 5601 1 . . GenBank AAF03228.1 . 'AF156097_8 rubredoxin [Pyrococcusfuriosus]' . . . . . 100.00 54 100 100 3e-27 . . . . 5601 1 . . GenBank AAB20233.1 . 'rubredoxin, Rd [Pyrococcus furiosus,DSM 3638, Peptide, 53 aa]' . . . . . 101.89 53 100 100 3e-27 . . . . 5601 1 . . PDB 1BQ9 . 'A Chain A, Rubredoxin (Formyl MethionineMutant) From Pyrococcus Furiosus' . . . . . 100.00 54 100 100 3e-27 . . . . 5601 1 . . PDB 1BQ8 . 'A Chain A, Rubredoxin (Methionine Mutant)From Pyrococcus Furiosus' . . . . . 100.00 54 100 100 3e-27 . . . . 5601 1 . . PDB 1ZRP . 'A Chain A, Solution-State Structure By NmrOf Zinc-Substituted Rubredoxin From The MarineHyperthermophilic Archaebacteriu' . . . . . 101.89 53 100 100 3e-27 . . . . 5601 1 . . PDB 1VCX . 'A Chain A, Neutron Crystal Structure Of TheWild Type Rubredoxin From Pyrococcus Furiosus At 1.5aResolution' . . . . . 101.89 53 100 100 8e-27 . . . . 5601 1 . . PDB 1CAD . 'A Chain A, X-Ray Crystal Structures Of TheOxidized And Reduced Forms Of The Rubredoxin From TheMarine Hyperthermophilic' . . . . . 101.89 53 100 100 3e-27 . . . . 5601 1 . . PDB 1CAA . 'A Chain A, X-Ray Crystal Structures Of TheOxidized And Reduced Forms Of The Rubredoxin From TheMarine Hyperthermophilic' . . . . . 101.89 53 100 100 3e-27 . . . . 5601 1 . . PDB 1BRF . 'A Chain A, Rubredoxin (Wild Type) FromPyrococcus Furiosus' . . . . . 101.89 53 100 100 3e-27 . . . . 5601 1 . . BMRB 5601 . 'pyrococcus furiosus rubredoxin' . . . . . 100.00 54 100 100 3e-27 . . . . 5601 1 . . BMRB 5601 . 'pyrococcus furiosus rubredoxin' . . . . . 100.00 54 100 100 3e-27 . . . . 5601 1 . . BMRB 1991 . rubredoxin . . . . . 101.89 53 100 100 3e-27 . . . . 5601 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'pyrococcus furiosus rubredoxin' common 5601 1 fMetPfRd variant 5601 1 fMetPfRd abbreviation 5601 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 . FME . 5601 1 2 . ALA . 5601 1 3 . LYS . 5601 1 4 . TRP . 5601 1 5 . VAL . 5601 1 6 . CYS . 5601 1 7 . LYS . 5601 1 8 . ILE . 5601 1 9 . CYS . 5601 1 10 . GLY . 5601 1 11 . TYR . 5601 1 12 . ILE . 5601 1 13 . TYR . 5601 1 14 . ASP . 5601 1 15 . GLU . 5601 1 16 . ASP . 5601 1 17 . ALA . 5601 1 18 . GLY . 5601 1 19 . ASP . 5601 1 20 . PRO . 5601 1 21 . ASP . 5601 1 22 . ASN . 5601 1 23 . GLY . 5601 1 24 . ILE . 5601 1 25 . SER . 5601 1 26 . PRO . 5601 1 27 . GLY . 5601 1 28 . THR . 5601 1 29 . LYS . 5601 1 30 . PHE . 5601 1 31 . GLU . 5601 1 32 . GLU . 5601 1 33 . LEU . 5601 1 34 . PRO . 5601 1 35 . ASP . 5601 1 36 . ASP . 5601 1 37 . TRP . 5601 1 38 . VAL . 5601 1 39 . CYS . 5601 1 40 . PRO . 5601 1 41 . ILE . 5601 1 42 . CYS . 5601 1 43 . GLY . 5601 1 44 . ALA . 5601 1 45 . PRO . 5601 1 46 . LYS . 5601 1 47 . SER . 5601 1 48 . GLU . 5601 1 49 . PHE . 5601 1 50 . GLU . 5601 1 51 . LYS . 5601 1 52 . LEU . 5601 1 53 . GLU . 5601 1 54 . ASP . 5601 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 . FME 1 1 5601 1 . ALA 2 2 5601 1 . LYS 3 3 5601 1 . TRP 4 4 5601 1 . VAL 5 5 5601 1 . CYS 6 6 5601 1 . LYS 7 7 5601 1 . ILE 8 8 5601 1 . CYS 9 9 5601 1 . GLY 10 10 5601 1 . TYR 11 11 5601 1 . ILE 12 12 5601 1 . TYR 13 13 5601 1 . ASP 14 14 5601 1 . GLU 15 15 5601 1 . ASP 16 16 5601 1 . ALA 17 17 5601 1 . GLY 18 18 5601 1 . ASP 19 19 5601 1 . PRO 20 20 5601 1 . ASP 21 21 5601 1 . ASN 22 22 5601 1 . GLY 23 23 5601 1 . ILE 24 24 5601 1 . SER 25 25 5601 1 . PRO 26 26 5601 1 . GLY 27 27 5601 1 . THR 28 28 5601 1 . LYS 29 29 5601 1 . PHE 30 30 5601 1 . GLU 31 31 5601 1 . GLU 32 32 5601 1 . LEU 33 33 5601 1 . PRO 34 34 5601 1 . ASP 35 35 5601 1 . ASP 36 36 5601 1 . TRP 37 37 5601 1 . VAL 38 38 5601 1 . CYS 39 39 5601 1 . PRO 40 40 5601 1 . ILE 41 41 5601 1 . CYS 42 42 5601 1 . GLY 43 43 5601 1 . ALA 44 44 5601 1 . PRO 45 45 5601 1 . LYS 46 46 5601 1 . SER 47 47 5601 1 . GLU 48 48 5601 1 . PHE 49 49 5601 1 . GLU 50 50 5601 1 . LYS 51 51 5601 1 . LEU 52 52 5601 1 . GLU 53 53 5601 1 . ASP 54 54 5601 1 stop_ save_ save_MetPfRd _Entity.Sf_category entity _Entity.Sf_framecode MetPfRd _Entity.Entry_ID 5601 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'pyrococcus furiosus rubredoxin' _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 ; MAKWVCKICGYIYDEDAGDP DNGISPGTKFEELPDDWVCP ICGAPKSEFEKLED ; _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 54 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6414.67 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The given mass takes into account the uniform 13C, 15N labeling.' _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-01-16 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 . . SWISS-PROT P24297 . 'RUBR_PYRFU Rubredoxin (Rd)' . . . . . 100.00 54 100 100 7e-28 . . . . 5601 2 . . REF NP_579011.1 . 'rubredoxin [Pyrococcus furiosus DSM3638]' . . . . . 100.00 54 100 100 7e-28 . . . . 5601 2 . . GenBank AAL81406.1 . 'rubredoxin [Pyrococcus furiosus DSM3638]' . . . . . 100.00 54 100 100 7e-28 . . . . 5601 2 . . GenBank AAF03228.1 . 'AF156097_8 rubredoxin [Pyrococcusfuriosus]' . . . . . 100.00 54 100 100 7e-28 . . . . 5601 2 . . GenBank AAB20233.1 . 'rubredoxin, Rd [Pyrococcus furiosus,DSM 3638, Peptide, 53 aa]' . . . . . 101.89 53 100 100 3e-27 . . . . 5601 2 . . PDB 1BQ9 . 'A Chain A, Rubredoxin (Formyl MethionineMutant) From Pyrococcus Furiosus' . . . . . 100.00 54 100 100 3e-27 . . . . 5601 2 . . PDB 1BQ8 . 'A Chain A, Rubredoxin (Methionine Mutant)From Pyrococcus Furiosus' . . . . . 100.00 54 100 100 7e-28 . . . . 5601 2 . . PDB 1ZRP . 'A Chain A, Solution-State Structure By NmrOf Zinc-Substituted Rubredoxin From The MarineHyperthermophilic Archaebacteriu' . . . . . 101.89 53 100 100 3e-27 . . . . 5601 2 . . PDB 1VCX . 'A Chain A, Neutron Crystal Structure Of TheWild Type Rubredoxin From Pyrococcus Furiosus At 1.5aResolution' . . . . . 101.89 53 100 100 8e-27 . . . . 5601 2 . . PDB 1CAD . 'A Chain A, X-Ray Crystal Structures Of TheOxidized And Reduced Forms Of The Rubredoxin From TheMarine Hyperthermophilic' . . . . . 101.89 53 100 100 3e-27 . . . . 5601 2 . . PDB 1CAA . 'A Chain A, X-Ray Crystal Structures Of TheOxidized And Reduced Forms Of The Rubredoxin From TheMarine Hyperthermophilic' . . . . . 101.89 53 100 100 3e-27 . . . . 5601 2 . . PDB 1BRF . 'A Chain A, Rubredoxin (Wild Type) FromPyrococcus Furiosus' . . . . . 101.89 53 100 100 3e-27 . . . . 5601 2 . . BMRB 5601 . 'pyrococcus furiosus rubredoxin' . . . . . 100.00 54 100 100 3e-27 . . . . 5601 2 . . BMRB 5601 . 'pyrococcus furiosus rubredoxin' . . . . . 101.89 53 100 100 3e-27 . . . . 5601 2 . . BMRB 1991 . rubredoxin . . . . . 101.89 53 100 100 3e-27 . . . . 5601 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'pyrococcus furiosus rubredoxin' common 5601 2 MetPfRd variant 5601 2 MetPfRd abbreviation 5601 2 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 . 5601 2 2 . ALA . 5601 2 3 . LYS . 5601 2 4 . TRP . 5601 2 5 . VAL . 5601 2 6 . CYS . 5601 2 7 . LYS . 5601 2 8 . ILE . 5601 2 9 . CYS . 5601 2 10 . GLY . 5601 2 11 . TYR . 5601 2 12 . ILE . 5601 2 13 . TYR . 5601 2 14 . ASP . 5601 2 15 . GLU . 5601 2 16 . ASP . 5601 2 17 . ALA . 5601 2 18 . GLY . 5601 2 19 . ASP . 5601 2 20 . PRO . 5601 2 21 . ASP . 5601 2 22 . ASN . 5601 2 23 . GLY . 5601 2 24 . ILE . 5601 2 25 . SER . 5601 2 26 . PRO . 5601 2 27 . GLY . 5601 2 28 . THR . 5601 2 29 . LYS . 5601 2 30 . PHE . 5601 2 31 . GLU . 5601 2 32 . GLU . 5601 2 33 . LEU . 5601 2 34 . PRO . 5601 2 35 . ASP . 5601 2 36 . ASP . 5601 2 37 . TRP . 5601 2 38 . VAL . 5601 2 39 . CYS . 5601 2 40 . PRO . 5601 2 41 . ILE . 5601 2 42 . CYS . 5601 2 43 . GLY . 5601 2 44 . ALA . 5601 2 45 . PRO . 5601 2 46 . LYS . 5601 2 47 . SER . 5601 2 48 . GLU . 5601 2 49 . PHE . 5601 2 50 . GLU . 5601 2 51 . LYS . 5601 2 52 . LEU . 5601 2 53 . GLU . 5601 2 54 . ASP . 5601 2 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 5601 2 . ALA 2 2 5601 2 . LYS 3 3 5601 2 . TRP 4 4 5601 2 . VAL 5 5 5601 2 . CYS 6 6 5601 2 . LYS 7 7 5601 2 . ILE 8 8 5601 2 . CYS 9 9 5601 2 . GLY 10 10 5601 2 . TYR 11 11 5601 2 . ILE 12 12 5601 2 . TYR 13 13 5601 2 . ASP 14 14 5601 2 . GLU 15 15 5601 2 . ASP 16 16 5601 2 . ALA 17 17 5601 2 . GLY 18 18 5601 2 . ASP 19 19 5601 2 . PRO 20 20 5601 2 . ASP 21 21 5601 2 . ASN 22 22 5601 2 . GLY 23 23 5601 2 . ILE 24 24 5601 2 . SER 25 25 5601 2 . PRO 26 26 5601 2 . GLY 27 27 5601 2 . THR 28 28 5601 2 . LYS 29 29 5601 2 . PHE 30 30 5601 2 . GLU 31 31 5601 2 . GLU 32 32 5601 2 . LEU 33 33 5601 2 . PRO 34 34 5601 2 . ASP 35 35 5601 2 . ASP 36 36 5601 2 . TRP 37 37 5601 2 . VAL 38 38 5601 2 . CYS 39 39 5601 2 . PRO 40 40 5601 2 . ILE 41 41 5601 2 . CYS 42 42 5601 2 . GLY 43 43 5601 2 . ALA 44 44 5601 2 . PRO 45 45 5601 2 . LYS 46 46 5601 2 . SER 47 47 5601 2 . GLU 48 48 5601 2 . PHE 49 49 5601 2 . GLU 50 50 5601 2 . LYS 51 51 5601 2 . LEU 52 52 5601 2 . GLU 53 53 5601 2 . ASP 54 54 5601 2 stop_ save_ save_WT-PfRdZn _Entity.Sf_category entity _Entity.Sf_framecode WT-PfRdZn _Entity.Entry_ID 5601 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 'pyrococcus furiosus rubredoxin' _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 ; AKWVCKICGYIYDEDAGDPD NGISPGTKFEELPDDWVCPI CGAPKSEFEKLED ; _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6277.52 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The given mass takes into account the uniform 13C, 15N labeling. Wild type form of the protein.' _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2007-11-12 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 . . SWISS-PROT P24297 . 'RUBR_PYRFU Rubredoxin (Rd)' . . . . . 98.15 54 100 100 3e-27 . . . . 5601 3 . . REF NP_579011.1 . 'rubredoxin [Pyrococcus furiosus DSM3638]' . . . . . 98.15 54 100 100 3e-27 . . . . 5601 3 . . GenBank AAL81406.1 . 'rubredoxin [Pyrococcus furiosus DSM3638]' . . . . . 98.15 54 100 100 3e-27 . . . . 5601 3 . . GenBank AAF03228.1 . 'AF156097_8 rubredoxin [Pyrococcusfuriosus]' . . . . . 98.15 54 100 100 3e-27 . . . . 5601 3 . . GenBank AAB20233.1 . 'rubredoxin, Rd [Pyrococcus furiosus,DSM 3638, Peptide, 53 aa]' . . . . . 100.00 53 100 100 3e-27 . . . . 5601 3 . . PDB 1BQ9 . 'A Chain A, Rubredoxin (Formyl MethionineMutant) From Pyrococcus Furiosus' . . . . . 98.15 54 100 100 3e-27 . . . . 5601 3 . . PDB 1BQ8 . 'A Chain A, Rubredoxin (Methionine Mutant)From Pyrococcus Furiosus' . . . . . 98.15 54 100 100 3e-27 . . . . 5601 3 . . PDB 1ZRP . 'A Chain A, Solution-State Structure By NmrOf Zinc-Substituted Rubredoxin From The MarineHyperthermophilic Archaebacteriu' . . . . . 100.00 53 100 100 3e-27 . . . . 5601 3 . . PDB 1VCX . 'A Chain A, Neutron Crystal Structure Of TheWild Type Rubredoxin From Pyrococcus Furiosus At 1.5aResolution' . . . . . 100.00 53 100 100 8e-27 . . . . 5601 3 . . PDB 1CAD . 'A Chain A, X-Ray Crystal Structures Of TheOxidized And Reduced Forms Of The Rubredoxin From TheMarine Hyperthermophilic' . . . . . 100.00 53 100 100 3e-27 . . . . 5601 3 . . PDB 1CAA . 'A Chain A, X-Ray Crystal Structures Of TheOxidized And Reduced Forms Of The Rubredoxin From TheMarine Hyperthermophilic' . . . . . 100.00 53 100 100 3e-27 . . . . 5601 3 . . PDB 1BRF . 'A Chain A, Rubredoxin (Wild Type) FromPyrococcus Furiosus' . . . . . 100.00 53 100 100 3e-27 . . . . 5601 3 . . BMRB 5601 . 'pyrococcus furiosus rubredoxin' . . . . . 98.15 54 100 100 3e-27 . . . . 5601 3 . . BMRB 5601 . 'pyrococcus furiosus rubredoxin' . . . . . 98.15 54 100 100 3e-27 . . . . 5601 3 . . BMRB 1991 . rubredoxin . . . . . 100.00 53 100 100 3e-27 . . . . 5601 3 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'pyrococcus furiosus rubredoxin' common 5601 3 WT-PfRdZn abbreviation 5601 3 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 2 ALA . 5601 3 2 3 LYS . 5601 3 3 4 TRP . 5601 3 4 5 VAL . 5601 3 5 6 CYS . 5601 3 6 7 LYS . 5601 3 7 8 ILE . 5601 3 8 9 CYS . 5601 3 9 10 GLY . 5601 3 10 11 TYR . 5601 3 11 12 ILE . 5601 3 12 13 TYR . 5601 3 13 14 ASP . 5601 3 14 15 GLU . 5601 3 15 16 ASP . 5601 3 16 17 ALA . 5601 3 17 18 GLY . 5601 3 18 19 ASP . 5601 3 19 20 PRO . 5601 3 20 21 ASP . 5601 3 21 22 ASN . 5601 3 22 23 GLY . 5601 3 23 24 ILE . 5601 3 24 25 SER . 5601 3 25 26 PRO . 5601 3 26 27 GLY . 5601 3 27 28 THR . 5601 3 28 29 LYS . 5601 3 29 30 PHE . 5601 3 30 31 GLU . 5601 3 31 32 GLU . 5601 3 32 33 LEU . 5601 3 33 34 PRO . 5601 3 34 35 ASP . 5601 3 35 36 ASP . 5601 3 36 37 TRP . 5601 3 37 38 VAL . 5601 3 38 39 CYS . 5601 3 39 40 PRO . 5601 3 40 41 ILE . 5601 3 41 42 CYS . 5601 3 42 43 GLY . 5601 3 43 44 ALA . 5601 3 44 45 PRO . 5601 3 45 46 LYS . 5601 3 46 47 SER . 5601 3 47 48 GLU . 5601 3 48 49 PHE . 5601 3 49 50 GLU . 5601 3 50 51 LYS . 5601 3 51 52 LEU . 5601 3 52 53 GLU . 5601 3 53 54 ASP . 5601 3 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 5601 3 . LYS 2 2 5601 3 . TRP 3 3 5601 3 . VAL 4 4 5601 3 . CYS 5 5 5601 3 . LYS 6 6 5601 3 . ILE 7 7 5601 3 . CYS 8 8 5601 3 . GLY 9 9 5601 3 . TYR 10 10 5601 3 . ILE 11 11 5601 3 . TYR 12 12 5601 3 . ASP 13 13 5601 3 . GLU 14 14 5601 3 . ASP 15 15 5601 3 . ALA 16 16 5601 3 . GLY 17 17 5601 3 . ASP 18 18 5601 3 . PRO 19 19 5601 3 . ASP 20 20 5601 3 . ASN 21 21 5601 3 . GLY 22 22 5601 3 . ILE 23 23 5601 3 . SER 24 24 5601 3 . PRO 25 25 5601 3 . GLY 26 26 5601 3 . THR 27 27 5601 3 . LYS 28 28 5601 3 . PHE 29 29 5601 3 . GLU 30 30 5601 3 . GLU 31 31 5601 3 . LEU 32 32 5601 3 . PRO 33 33 5601 3 . ASP 34 34 5601 3 . ASP 35 35 5601 3 . TRP 36 36 5601 3 . VAL 37 37 5601 3 . CYS 38 38 5601 3 . PRO 39 39 5601 3 . ILE 40 40 5601 3 . CYS 41 41 5601 3 . GLY 42 42 5601 3 . ALA 43 43 5601 3 . PRO 44 44 5601 3 . LYS 45 45 5601 3 . SER 46 46 5601 3 . GLU 47 47 5601 3 . PHE 48 48 5601 3 . GLU 49 49 5601 3 . LYS 50 50 5601 3 . LEU 51 51 5601 3 . GLU 52 52 5601 3 . ASP 53 53 5601 3 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5601 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name ZN _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _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 . ZN . 5601 4 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 5601 _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 3 $WT-PfRdZn . 2261 organism . 'Pyrococcus furiosus' 'Pyrococcus furiosus' . . Archaea . Pyrococcus furiosus . . . . . . . . . . . . . . . . . . . . . 5601 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 5601 _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 3 $WT-PfRdZn . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 DE3' . . . . . . . . . . . . plasmid . . 'pEt T7' . . . . . . 5601 1 2 1 $fMetPfRd . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 DE3' . . . . . . . . . . . . plasmid . . 'pEt T7' . . . . . . 5601 1 3 2 $MetPfRd . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 DE3' . . . . . . . . . . . . plasmid . . 'pEt T7' . . . . . . 5601 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FME _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FME _Chem_comp.Entry_ID 5601 _Chem_comp.ID FME _Chem_comp.Provenance . _Chem_comp.Name N-FORMYLMETHIONINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code FME _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 M _Chem_comp.Three_letter_code FME _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 MET _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 'C6 H11 N O3 S' _Chem_comp.Formula_weight 177.221 _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 1BQ9 _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 Jul 25 14:49:33 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=CNC(C(=O)O)CCSC SMILES ACDLabs 10.04 5601 FME CSCC[C@H](NC=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 5601 FME CSCC[CH](NC=O)C(O)=O SMILES CACTVS 3.341 5601 FME CSCC[C@@H](C(=O)O)NC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5601 FME CSCCC(C(=O)O)NC=O SMILES 'OpenEye OEToolkits' 1.5.0 5601 FME InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 InChI InChI 1.03 5601 FME PYUSHNKNPOHWEZ-YFKPBYRVSA-N InChIKey InChI 1.03 5601 FME 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 N-formyl-L-methionine 'SYSTEMATIC NAME' ACDLabs 10.04 5601 FME '(2S)-2-formamido-4-methylsulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5601 FME 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 N . N . . N . . N 0 . . . . no no . . . . 23.447 . -5.765 . 5.119 . 0.999 0.704 -1.069 1 . 5601 FME CN . CN . . C . . N 0 . . . . no no . . . . 23.308 . -6.776 . 4.291 . 2.093 0.373 -1.783 2 . 5601 FME O1 . O1 . . O . . N 0 . . . . no no . . . . 22.504 . -6.713 . 3.357 . 2.179 -0.727 -2.285 3 . 5601 FME CA . CA . . C . . S 0 . . . . no no . . . . 22.488 . -4.745 . 5.410 . -0.086 -0.264 -0.900 4 . 5601 FME CB . CB . . C . . N 0 . . . . no no . . . . 22.433 . -4.342 . 6.827 . -0.785 -0.018 0.437 5 . 5601 FME CG . CG . . C . . N 0 . . . . no no . . . . 22.198 . -5.618 . 7.751 . 0.222 -0.179 1.576 6 . 5601 FME SD . SD . . S . . N 0 . . . . no no . . . . 20.445 . -6.032 . 7.772 . -0.606 0.111 3.164 7 . 5601 FME CE . CE . . C . . N 0 . . . . no no . . . . 20.476 . -7.587 . 8.656 . 0.787 -0.138 4.297 8 . 5601 FME C . C . . C . . N 0 . . . . no no . . . . 22.699 . -3.530 . 4.487 . -1.080 -0.105 -2.023 9 . 5601 FME O . O . . O . . N 0 . . . . no no . . . . 23.804 . -3.248 . 4.077 . -1.712 -1.059 -2.408 10 . 5601 FME OXT . OXT . . O . . N 0 . . . . no yes . . . . 21.633 . -2.939 . 4.043 . -1.261 1.095 -2.593 11 . 5601 FME H . H . . H . . N 0 . . . . no no . . . . 24.363 . -5.772 . 5.567 . 0.930 1.584 -0.667 12 . 5601 FME HCN . HCN . . H . . N 0 . . . . no no . . . . 23.886 . -7.710 . 4.383 . 2.893 1.087 -1.907 13 . 5601 FME HA . HA . . H . . N 0 . . . . no no . . . . 21.489 . -5.197 . 5.204 . 0.322 -1.274 -0.917 14 . 5601 FME HB2 . HB2 . . H . . N 0 . . . . no no . . . . 23.338 . -3.766 . 7.132 . -1.593 -0.739 0.563 15 . 5601 FME HB3 . HB3 . . H . . N 0 . . . . no no . . . . 21.668 . -3.550 . 7.006 . -1.194 0.991 0.454 16 . 5601 FME HG2 . HG2 . . H . . N 0 . . . . no no . . . . 22.831 . -6.482 . 7.443 . 1.030 0.541 1.451 17 . 5601 FME HG3 . HG3 . . H . . N 0 . . . . no no . . . . 22.609 . -5.475 . 8.777 . 0.631 -1.190 1.560 18 . 5601 FME HE1 . HE1 . . H . . N 0 . . . . no no . . . . 19.390 . -7.843 . 8.669 . 0.450 0.003 5.324 19 . 5601 FME HE2 . HE2 . . H . . N 0 . . . . no no . . . . 21.148 . -8.367 . 8.230 . 1.174 -1.150 4.179 20 . 5601 FME HE3 . HE3 . . H . . N 0 . . . . no no . . . . 20.975 . -7.562 . 9.652 . 1.574 0.580 4.070 21 . 5601 FME HXT . HXT . . H . . N 0 . . . . no yes . . . . 21.763 . -2.189 . 3.473 . -1.899 1.197 -3.313 22 . 5601 FME 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 N CN no N 1 . 5601 FME 2 . SING N CA no N 2 . 5601 FME 3 . SING N H no N 3 . 5601 FME 4 . DOUB CN O1 no N 4 . 5601 FME 5 . SING CN HCN no N 5 . 5601 FME 6 . SING CA CB no N 6 . 5601 FME 7 . SING CA C no N 7 . 5601 FME 8 . SING CA HA no N 8 . 5601 FME 9 . SING CB CG no N 9 . 5601 FME 10 . SING CB HB2 no N 10 . 5601 FME 11 . SING CB HB3 no N 11 . 5601 FME 12 . SING CG SD no N 12 . 5601 FME 13 . SING CG HG2 no N 13 . 5601 FME 14 . SING CG HG3 no N 14 . 5601 FME 15 . SING SD CE no N 15 . 5601 FME 16 . SING CE HE1 no N 16 . 5601 FME 17 . SING CE HE2 no N 17 . 5601 FME 18 . SING CE HE3 no N 18 . 5601 FME 19 . DOUB C O no N 19 . 5601 FME 20 . SING C OXT no N 20 . 5601 FME 21 . SING OXT HXT no N 21 . 5601 FME stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 5601 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _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 ZN _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _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 Jul 25 12:24:02 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 [Zn+2] SMILES ACDLabs 10.04 5601 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5601 ZN [Zn++] SMILES CACTVS 3.341 5601 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5601 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5601 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5601 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5601 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 5601 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5601 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5601 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5601 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; This sample contains three forms of Pyrococcus furiosus rubredoxin a Met-form, a N-formylmethionine form, and the wild-type form missing the first methionine residue ; _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 'pyrococcus furiosus rubredoxin' '[U-100% 13C; U-100% 15N]' . . 1 $fMetPfRd . . 3.29 2.84 3.27 mM . . . . 5601 1 2 'pyrococcus furiosus rubredoxin' '[U-100% 13C; U-100% 15N]' . . 2 $MetPfRd . . 0.65 0.22 0.87 mM . . . . 5601 1 3 'pyrococcus furiosus rubredoxin' '[U-100% 13C; U-100% 15N]' . . 3 $WT-PfRdZn . . 0.65 0.22 0.87 mM . . . . 5601 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 5601 _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 6.44 0.05 na 5601 1 temperature 298 0.5 K 5601 1 'ionic strength' 0.29 0.01 M 5601 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5601 _Software.ID 1 _Software.Name FELIX _Software.Version 2000 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 5601 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 5601 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5601 _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_spectrometer1 Varian INOVA . 600 . . . 5601 1 2 NMR_spectrometer2 Varian INOVA . 800 . . . 5601 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 5601 _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 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5601 1 2 '1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5601 1 3 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5601 1 4 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5601 1 5 HCACO . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5601 1 6 '1H-13C HSQC-TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5601 1 7 '1H-13C HSQC-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5601 1 8 (HB)CB(CGCD)HD . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5601 1 9 (HB)CB(CGCDCE)HE . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5601 1 10 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5601 1 11 HCCO2 . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5601 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5601 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5601 _NMR_spec_expt.ID 2 _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 . _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 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5601 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5601 _NMR_spec_expt.ID 4 _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 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5601 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5601 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCACO _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 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5601 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H-13C HSQC-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 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5601 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '1H-13C HSQC-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 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5601 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name (HB)CB(CGCD)HD _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 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5601 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name (HB)CB(CGCDCE)HE _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 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5601 _NMR_spec_expt.ID 11 _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 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5601 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name HCCO2 _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 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5601 _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 5601 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5601 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5601 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_fMetPfRdZn_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode fMetPfRdZn_shift _Assigned_chem_shift_list.Entry_ID 5601 _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 '1H-15N HSQC' 1 $sample_1 . 5601 1 2 '1H-13C HSQC' 1 $sample_1 . 5601 1 3 HNCO 1 $sample_1 . 5601 1 4 HNCACB 1 $sample_1 . 5601 1 5 HCACO 1 $sample_1 . 5601 1 6 '1H-13C HSQC-TOCSY' 1 $sample_1 . 5601 1 7 '1H-13C HSQC-NOESY' 1 $sample_1 . 5601 1 8 (HB)CB(CGCD)HD 1 $sample_1 . 5601 1 9 (HB)CB(CGCDCE)HE 1 $sample_1 . 5601 1 10 HCCH-TOCSY 1 $sample_1 . 5601 1 11 HCCO2 1 $sample_1 . 5601 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 FME HCN H 1 8.19 0.01 . 1 . . . . . . . . 5601 1 2 . 1 1 1 1 FME H H 1 8.59 0.01 . 1 . . . . . . . . 5601 1 3 . 1 1 1 1 FME HA H 1 4.70 0.01 . 1 . . . . . . . . 5601 1 4 . 1 1 1 1 FME HB2 H 1 2.46 0.01 . 2 . . . . . . . . 5601 1 5 . 1 1 1 1 FME HB3 H 1 2.00 0.01 . 2 . . . . . . . . 5601 1 6 . 1 1 1 1 FME HG2 H 1 2.77 0.01 . 2 . . . . . . . . 5601 1 7 . 1 1 1 1 FME HG3 H 1 2.48 0.01 . 2 . . . . . . . . 5601 1 8 . 1 1 1 1 FME HE1 H 1 2.07 0.01 . 1 . . . . . . . . 5601 1 9 . 1 1 1 1 FME HE2 H 1 2.07 0.01 . 1 . . . . . . . . 5601 1 10 . 1 1 1 1 FME HE3 H 1 2.07 0.01 . 1 . . . . . . . . 5601 1 11 . 1 1 1 1 FME C C 13 174.97 0.05 . 1 . . . . . . . . 5601 1 12 . 1 1 1 1 FME CA C 13 53.33 0.1 . 1 . . . . . . . . 5601 1 13 . 1 1 1 1 FME CB C 13 33.10 0.1 . 1 . . . . . . . . 5601 1 14 . 1 1 1 1 FME CG C 13 33.26 0.1 . 1 . . . . . . . . 5601 1 15 . 1 1 1 1 FME CE C 13 17.18 0.1 . 1 . . . . . . . . 5601 1 16 . 1 1 1 1 FME CN C 13 167.25 0.1 . 1 . . . . . . . . 5601 1 17 . 1 1 1 1 FME N N 15 129.20 0.05 . 1 . . . . . . . . 5601 1 18 . 1 1 2 2 ALA H H 1 8.83 0.01 . 1 . . . . . . . . 5601 1 19 . 1 1 2 2 ALA HA H 1 4.63 0.01 . 1 . . . . . . . . 5601 1 20 . 1 1 2 2 ALA HB1 H 1 1.46 0.01 . 1 . . . . . . . . 5601 1 21 . 1 1 2 2 ALA HB2 H 1 1.46 0.01 . 1 . . . . . . . . 5601 1 22 . 1 1 2 2 ALA HB3 H 1 1.46 0.01 . 1 . . . . . . . . 5601 1 23 . 1 1 2 2 ALA C C 13 175.84 0.05 . 1 . . . . . . . . 5601 1 24 . 1 1 2 2 ALA CA C 13 50.93 0.1 . 1 . . . . . . . . 5601 1 25 . 1 1 2 2 ALA CB C 13 21.80 0.1 . 1 . . . . . . . . 5601 1 26 . 1 1 2 2 ALA N N 15 125.87 0.05 . 1 . . . . . . . . 5601 1 27 . 1 1 3 3 LYS H H 1 8.29 0.01 . 1 . . . . . . . . 5601 1 28 . 1 1 3 3 LYS HA H 1 5.41 0.01 . 1 . . . . . . . . 5601 1 29 . 1 1 3 3 LYS HB2 H 1 1.59 0.01 . 1 . . . . . . . . 5601 1 30 . 1 1 3 3 LYS HB3 H 1 1.59 0.01 . 1 . . . . . . . . 5601 1 31 . 1 1 3 3 LYS HG2 H 1 1.53 0.01 . 2 . . . . . . . . 5601 1 32 . 1 1 3 3 LYS HG3 H 1 1.24 0.01 . 2 . . . . . . . . 5601 1 33 . 1 1 3 3 LYS HD2 H 1 1.59 0.01 . 1 . . . . . . . . 5601 1 34 . 1 1 3 3 LYS HD3 H 1 1.59 0.01 . 1 . . . . . . . . 5601 1 35 . 1 1 3 3 LYS HE2 H 1 2.92 0.01 . 2 . . . . . . . . 5601 1 36 . 1 1 3 3 LYS HE3 H 1 2.88 0.01 . 2 . . . . . . . . 5601 1 37 . 1 1 3 3 LYS C C 13 174.54 0.05 . 1 . . . . . . . . 5601 1 38 . 1 1 3 3 LYS CA C 13 54.61 0.1 . 1 . . . . . . . . 5601 1 39 . 1 1 3 3 LYS CB C 13 35.94 0.1 . 1 . . . . . . . . 5601 1 40 . 1 1 3 3 LYS CG C 13 25.63 0.1 . 1 . . . . . . . . 5601 1 41 . 1 1 3 3 LYS CD C 13 28.75 0.1 . 1 . . . . . . . . 5601 1 42 . 1 1 3 3 LYS CE C 13 41.25 0.1 . 1 . . . . . . . . 5601 1 43 . 1 1 3 3 LYS N N 15 118.42 0.05 . 1 . . . . . . . . 5601 1 44 . 1 1 4 4 TRP H H 1 9.35 0.01 . 1 . . . . . . . . 5601 1 45 . 1 1 4 4 TRP HA H 1 4.97 0.01 . 1 . . . . . . . . 5601 1 46 . 1 1 4 4 TRP HB2 H 1 2.96 0.01 . 2 . . . . . . . . 5601 1 47 . 1 1 4 4 TRP HB3 H 1 2.82 0.01 . 2 . . . . . . . . 5601 1 48 . 1 1 4 4 TRP HD1 H 1 6.94 0.01 . 1 . . . . . . . . 5601 1 49 . 1 1 4 4 TRP HE1 H 1 9.92 0.01 . 1 . . . . . . . . 5601 1 50 . 1 1 4 4 TRP HZ2 H 1 7.56 0.01 . 1 . . . . . . . . 5601 1 51 . 1 1 4 4 TRP HH2 H 1 7.15 0.01 . 1 . . . . . . . . 5601 1 52 . 1 1 4 4 TRP HZ3 H 1 6.84 0.01 . 1 . . . . . . . . 5601 1 53 . 1 1 4 4 TRP HE3 H 1 6.45 0.01 . 1 . . . . . . . . 5601 1 54 . 1 1 4 4 TRP C C 13 174.07 0.05 . 1 . . . . . . . . 5601 1 55 . 1 1 4 4 TRP CA C 13 55.04 0.1 . 1 . . . . . . . . 5601 1 56 . 1 1 4 4 TRP CB C 13 31.57 0.1 . 1 . . . . . . . . 5601 1 57 . 1 1 4 4 TRP CG C 13 102.53 0.1 . 1 . . . . . . . . 5601 1 58 . 1 1 4 4 TRP CD1 C 13 124.50 0.1 . 1 . . . . . . . . 5601 1 59 . 1 1 4 4 TRP CD2 C 13 129.27 0.1 . 9 . . . . . . . . 5601 1 60 . 1 1 4 4 TRP CE2 C 13 128.93 0.1 . 9 . . . . . . . . 5601 1 61 . 1 1 4 4 TRP CZ2 C 13 114.38 0.1 . 1 . . . . . . . . 5601 1 62 . 1 1 4 4 TRP CH2 C 13 124.20 0.1 . 1 . . . . . . . . 5601 1 63 . 1 1 4 4 TRP CZ3 C 13 121.88 0.1 . 1 . . . . . . . . 5601 1 64 . 1 1 4 4 TRP CE3 C 13 119.87 0.1 . 1 . . . . . . . . 5601 1 65 . 1 1 4 4 TRP N N 15 123.16 0.05 . 1 . . . . . . . . 5601 1 66 . 1 1 4 4 TRP NE1 N 15 130.42 0.05 . 1 . . . . . . . . 5601 1 67 . 1 1 5 5 VAL H H 1 9.70 0.01 . 1 . . . . . . . . 5601 1 68 . 1 1 5 5 VAL HA H 1 5.27 0.01 . 1 . . . . . . . . 5601 1 69 . 1 1 5 5 VAL HB H 1 1.77 0.01 . 1 . . . . . . . . 5601 1 70 . 1 1 5 5 VAL HG11 H 1 0.89 0.01 . 2 . . . . . . . . 5601 1 71 . 1 1 5 5 VAL HG12 H 1 0.89 0.01 . 2 . . . . . . . . 5601 1 72 . 1 1 5 5 VAL HG13 H 1 0.89 0.01 . 2 . . . . . . . . 5601 1 73 . 1 1 5 5 VAL HG21 H 1 0.87 0.01 . 2 . . . . . . . . 5601 1 74 . 1 1 5 5 VAL HG22 H 1 0.87 0.01 . 2 . . . . . . . . 5601 1 75 . 1 1 5 5 VAL HG23 H 1 0.87 0.01 . 2 . . . . . . . . 5601 1 76 . 1 1 5 5 VAL C C 13 173.10 0.05 . 1 . . . . . . . . 5601 1 77 . 1 1 5 5 VAL CA C 13 58.09 0.1 . 1 . . . . . . . . 5601 1 78 . 1 1 5 5 VAL CB C 13 35.22 0.1 . 1 . . . . . . . . 5601 1 79 . 1 1 5 5 VAL CG1 C 13 19.38 0.1 . 1 . . . . . . . . 5601 1 80 . 1 1 5 5 VAL CG2 C 13 21.26 0.1 . 1 . . . . . . . . 5601 1 81 . 1 1 5 5 VAL N N 15 123.16 0.05 . 1 . . . . . . . . 5601 1 82 . 1 1 6 6 CYS H H 1 9.26 0.01 . 1 . . . . . . . . 5601 1 83 . 1 1 6 6 CYS HA H 1 2.81 0.01 . 1 . . . . . . . . 5601 1 84 . 1 1 6 6 CYS HB2 H 1 3.05 0.01 . 2 . . . . . . . . 5601 1 85 . 1 1 6 6 CYS HB3 H 1 2.67 0.01 . 2 . . . . . . . . 5601 1 86 . 1 1 6 6 CYS C C 13 178.85 0.05 . 1 . . . . . . . . 5601 1 87 . 1 1 6 6 CYS CA C 13 59.11 0.1 . 1 . . . . . . . . 5601 1 88 . 1 1 6 6 CYS CB C 13 30.47 0.1 . 1 . . . . . . . . 5601 1 89 . 1 1 6 6 CYS N N 15 131.23 0.05 . 1 . . . . . . . . 5601 1 90 . 1 1 7 7 LYS H H 1 9.07 0.01 . 1 . . . . . . . . 5601 1 91 . 1 1 7 7 LYS HA H 1 3.94 0.01 . 1 . . . . . . . . 5601 1 92 . 1 1 7 7 LYS HB2 H 1 2.00 0.01 . 2 . . . . . . . . 5601 1 93 . 1 1 7 7 LYS HB3 H 1 1.87 0.01 . 2 . . . . . . . . 5601 1 94 . 1 1 7 7 LYS HG2 H 1 1.62 0.01 . 2 . . . . . . . . 5601 1 95 . 1 1 7 7 LYS HG3 H 1 1.49 0.01 . 2 . . . . . . . . 5601 1 96 . 1 1 7 7 LYS HD2 H 1 1.67 0.01 . 1 . . . . . . . . 5601 1 97 . 1 1 7 7 LYS HD3 H 1 1.67 0.01 . 1 . . . . . . . . 5601 1 98 . 1 1 7 7 LYS HE2 H 1 2.98 0.01 . 2 . . . . . . . . 5601 1 99 . 1 1 7 7 LYS HE3 H 1 2.84 0.01 . 2 . . . . . . . . 5601 1 100 . 1 1 7 7 LYS C C 13 176.43 0.05 . 1 . . . . . . . . 5601 1 101 . 1 1 7 7 LYS CA C 13 58.43 0.1 . 1 . . . . . . . . 5601 1 102 . 1 1 7 7 LYS CB C 13 31.53 0.1 . 1 . . . . . . . . 5601 1 103 . 1 1 7 7 LYS CG C 13 25.63 0.1 . 1 . . . . . . . . 5601 1 104 . 1 1 7 7 LYS CD C 13 28.75 0.1 . 1 . . . . . . . . 5601 1 105 . 1 1 7 7 LYS CE C 13 41.25 0.1 . 1 . . . . . . . . 5601 1 106 . 1 1 7 7 LYS N N 15 131.28 0.05 . 1 . . . . . . . . 5601 1 107 . 1 1 8 8 ILE H H 1 9.08 0.01 . 1 . . . . . . . . 5601 1 108 . 1 1 8 8 ILE HA H 1 4.03 0.01 . 1 . . . . . . . . 5601 1 109 . 1 1 8 8 ILE HB H 1 2.53 0.01 . 1 . . . . . . . . 5601 1 110 . 1 1 8 8 ILE HG12 H 1 1.36 0.01 . 2 . . . . . . . . 5601 1 111 . 1 1 8 8 ILE HG13 H 1 1.35 0.01 . 2 . . . . . . . . 5601 1 112 . 1 1 8 8 ILE HG21 H 1 0.83 0.01 . 1 . . . . . . . . 5601 1 113 . 1 1 8 8 ILE HG22 H 1 0.83 0.01 . 1 . . . . . . . . 5601 1 114 . 1 1 8 8 ILE HG23 H 1 0.83 0.01 . 1 . . . . . . . . 5601 1 115 . 1 1 8 8 ILE HD11 H 1 0.71 0.01 . 1 . . . . . . . . 5601 1 116 . 1 1 8 8 ILE HD12 H 1 0.71 0.01 . 1 . . . . . . . . 5601 1 117 . 1 1 8 8 ILE HD13 H 1 0.71 0.01 . 1 . . . . . . . . 5601 1 118 . 1 1 8 8 ILE C C 13 178.36 0.05 . 1 . . . . . . . . 5601 1 119 . 1 1 8 8 ILE CA C 13 61.75 0.1 . 1 . . . . . . . . 5601 1 120 . 1 1 8 8 ILE CB C 13 34.84 0.1 . 1 . . . . . . . . 5601 1 121 . 1 1 8 8 ILE CG1 C 13 26.88 0.1 . 1 . . . . . . . . 5601 1 122 . 1 1 8 8 ILE CG2 C 13 17.51 0.1 . 1 . . . . . . . . 5601 1 123 . 1 1 8 8 ILE CD1 C 13 9.38 0.1 . 1 . . . . . . . . 5601 1 124 . 1 1 8 8 ILE N N 15 122.14 0.05 . 1 . . . . . . . . 5601 1 125 . 1 1 9 9 CYS H H 1 9.32 0.01 . 1 . . . . . . . . 5601 1 126 . 1 1 9 9 CYS HA H 1 5.02 0.01 . 1 . . . . . . . . 5601 1 127 . 1 1 9 9 CYS HB2 H 1 3.28 0.01 . 2 . . . . . . . . 5601 1 128 . 1 1 9 9 CYS HB3 H 1 2.51 0.01 . 2 . . . . . . . . 5601 1 129 . 1 1 9 9 CYS C C 13 177.64 0.05 . 1 . . . . . . . . 5601 1 130 . 1 1 9 9 CYS CA C 13 58.40 0.1 . 1 . . . . . . . . 5601 1 131 . 1 1 9 9 CYS CB C 13 33.17 0.1 . 1 . . . . . . . . 5601 1 132 . 1 1 9 9 CYS N N 15 122.15 0.05 . 1 . . . . . . . . 5601 1 133 . 1 1 10 10 GLY H H 1 7.99 0.01 . 1 . . . . . . . . 5601 1 134 . 1 1 10 10 GLY HA2 H 1 4.23 0.01 . 2 . . . . . . . . 5601 1 135 . 1 1 10 10 GLY HA3 H 1 3.65 0.01 . 2 . . . . . . . . 5601 1 136 . 1 1 10 10 GLY C C 13 173.99 0.05 . 1 . . . . . . . . 5601 1 137 . 1 1 10 10 GLY CA C 13 45.33 0.1 . 1 . . . . . . . . 5601 1 138 . 1 1 10 10 GLY N N 15 113.29 0.05 . 1 . . . . . . . . 5601 1 139 . 1 1 11 11 TYR H H 1 9.38 0.01 . 1 . . . . . . . . 5601 1 140 . 1 1 11 11 TYR HA H 1 4.21 0.01 . 1 . . . . . . . . 5601 1 141 . 1 1 11 11 TYR HB2 H 1 3.15 0.01 . 2 . . . . . . . . 5601 1 142 . 1 1 11 11 TYR HB3 H 1 3.10 0.01 . 2 . . . . . . . . 5601 1 143 . 1 1 11 11 TYR HD1 H 1 7.36 0.01 . 1 . . . . . . . . 5601 1 144 . 1 1 11 11 TYR HD2 H 1 7.36 0.01 . 1 . . . . . . . . 5601 1 145 . 1 1 11 11 TYR HE1 H 1 7.08 0.01 . 1 . . . . . . . . 5601 1 146 . 1 1 11 11 TYR HE2 H 1 7.08 0.01 . 1 . . . . . . . . 5601 1 147 . 1 1 11 11 TYR C C 13 173.05 0.05 . 1 . . . . . . . . 5601 1 148 . 1 1 11 11 TYR CA C 13 59.85 0.1 . 1 . . . . . . . . 5601 1 149 . 1 1 11 11 TYR CB C 13 39.64 0.1 . 1 . . . . . . . . 5601 1 150 . 1 1 11 11 TYR CG C 13 122.43 0.1 . 1 . . . . . . . . 5601 1 151 . 1 1 11 11 TYR CD1 C 13 134.01 0.1 . 1 . . . . . . . . 5601 1 152 . 1 1 11 11 TYR CE1 C 13 118.46 0.1 . 1 . . . . . . . . 5601 1 153 . 1 1 11 11 TYR CZ C 13 157.74 0.1 . 1 . . . . . . . . 5601 1 154 . 1 1 11 11 TYR N N 15 128.36 0.05 . 1 . . . . . . . . 5601 1 155 . 1 1 12 12 ILE H H 1 6.98 0.01 . 1 . . . . . . . . 5601 1 156 . 1 1 12 12 ILE HA H 1 4.80 0.01 . 1 . . . . . . . . 5601 1 157 . 1 1 12 12 ILE HB H 1 1.47 0.01 . 1 . . . . . . . . 5601 1 158 . 1 1 12 12 ILE HG12 H 1 1.80 0.01 . 1 . . . . . . . . 5601 1 159 . 1 1 12 12 ILE HG13 H 1 1.80 0.01 . 1 . . . . . . . . 5601 1 160 . 1 1 12 12 ILE HG21 H 1 0.65 0.01 . 1 . . . . . . . . 5601 1 161 . 1 1 12 12 ILE HG22 H 1 0.65 0.01 . 1 . . . . . . . . 5601 1 162 . 1 1 12 12 ILE HG23 H 1 0.65 0.01 . 1 . . . . . . . . 5601 1 163 . 1 1 12 12 ILE HD11 H 1 0.79 0.01 . 1 . . . . . . . . 5601 1 164 . 1 1 12 12 ILE HD12 H 1 0.79 0.01 . 1 . . . . . . . . 5601 1 165 . 1 1 12 12 ILE HD13 H 1 0.79 0.01 . 1 . . . . . . . . 5601 1 166 . 1 1 12 12 ILE C C 13 175.26 0.05 . 1 . . . . . . . . 5601 1 167 . 1 1 12 12 ILE CA C 13 58.54 0.1 . 1 . . . . . . . . 5601 1 168 . 1 1 12 12 ILE CB C 13 38.79 0.1 . 1 . . . . . . . . 5601 1 169 . 1 1 12 12 ILE CG1 C 13 26.88 0.1 . 1 . . . . . . . . 5601 1 170 . 1 1 12 12 ILE CG2 C 13 16.88 0.1 . 1 . . . . . . . . 5601 1 171 . 1 1 12 12 ILE CD1 C 13 12.51 0.1 . 1 . . . . . . . . 5601 1 172 . 1 1 12 12 ILE N N 15 126.30 0.05 . 1 . . . . . . . . 5601 1 173 . 1 1 13 13 TYR H H 1 9.72 0.01 . 1 . . . . . . . . 5601 1 174 . 1 1 13 13 TYR HA H 1 4.58 0.01 . 1 . . . . . . . . 5601 1 175 . 1 1 13 13 TYR HB2 H 1 3.30 0.01 . 2 . . . . . . . . 5601 1 176 . 1 1 13 13 TYR HB3 H 1 3.11 0.01 . 2 . . . . . . . . 5601 1 177 . 1 1 13 13 TYR HD1 H 1 7.14 0.01 . 1 . . . . . . . . 5601 1 178 . 1 1 13 13 TYR HD2 H 1 7.14 0.01 . 1 . . . . . . . . 5601 1 179 . 1 1 13 13 TYR HE1 H 1 6.38 0.01 . 1 . . . . . . . . 5601 1 180 . 1 1 13 13 TYR HE2 H 1 6.38 0.01 . 1 . . . . . . . . 5601 1 181 . 1 1 13 13 TYR C C 13 173.03 0.05 . 1 . . . . . . . . 5601 1 182 . 1 1 13 13 TYR CA C 13 57.34 0.1 . 1 . . . . . . . . 5601 1 183 . 1 1 13 13 TYR CB C 13 38.67 0.1 . 1 . . . . . . . . 5601 1 184 . 1 1 13 13 TYR CG C 13 120.94 0.1 . 1 . . . . . . . . 5601 1 185 . 1 1 13 13 TYR CD1 C 13 133.20 0.1 . 1 . . . . . . . . 5601 1 186 . 1 1 13 13 TYR CE1 C 13 116.54 0.1 . 1 . . . . . . . . 5601 1 187 . 1 1 13 13 TYR N N 15 127.50 0.05 . 1 . . . . . . . . 5601 1 188 . 1 1 14 14 ASP H H 1 8.58 0.01 . 1 . . . . . . . . 5601 1 189 . 1 1 14 14 ASP HA H 1 4.75 0.01 . 1 . . . . . . . . 5601 1 190 . 1 1 14 14 ASP HB2 H 1 2.88 0.01 . 2 . . . . . . . . 5601 1 191 . 1 1 14 14 ASP HB3 H 1 2.24 0.01 . 2 . . . . . . . . 5601 1 192 . 1 1 14 14 ASP C C 13 176.69 0.05 . 1 . . . . . . . . 5601 1 193 . 1 1 14 14 ASP CA C 13 51.02 0.1 . 1 . . . . . . . . 5601 1 194 . 1 1 14 14 ASP CB C 13 41.85 0.1 . 1 . . . . . . . . 5601 1 195 . 1 1 14 14 ASP CG C 13 179.20 0.1 . 1 . . . . . . . . 5601 1 196 . 1 1 14 14 ASP N N 15 129.92 0.05 . 1 . . . . . . . . 5601 1 197 . 1 1 15 15 GLU H H 1 8.32 0.01 . 1 . . . . . . . . 5601 1 198 . 1 1 15 15 GLU HA H 1 3.73 0.01 . 1 . . . . . . . . 5601 1 199 . 1 1 15 15 GLU HB2 H 1 2.30 0.01 . 2 . . . . . . . . 5601 1 200 . 1 1 15 15 GLU HB3 H 1 1.91 0.01 . 2 . . . . . . . . 5601 1 201 . 1 1 15 15 GLU HG2 H 1 2.94 0.01 . 2 . . . . . . . . 5601 1 202 . 1 1 15 15 GLU HG3 H 1 2.86 0.01 . 2 . . . . . . . . 5601 1 203 . 1 1 15 15 GLU C C 13 177.73 0.05 . 1 . . . . . . . . 5601 1 204 . 1 1 15 15 GLU CA C 13 58.38 0.1 . 1 . . . . . . . . 5601 1 205 . 1 1 15 15 GLU CB C 13 30.86 0.1 . 1 . . . . . . . . 5601 1 206 . 1 1 15 15 GLU CG C 13 37.50 0.1 . 1 . . . . . . . . 5601 1 207 . 1 1 15 15 GLU N N 15 124.41 0.05 . 1 . . . . . . . . 5601 1 208 . 1 1 16 16 ASP H H 1 8.05 0.01 . 1 . . . . . . . . 5601 1 209 . 1 1 16 16 ASP HA H 1 4.27 0.01 . 1 . . . . . . . . 5601 1 210 . 1 1 16 16 ASP HB2 H 1 2.59 0.01 . 2 . . . . . . . . 5601 1 211 . 1 1 16 16 ASP HB3 H 1 2.53 0.01 . 2 . . . . . . . . 5601 1 212 . 1 1 16 16 ASP C C 13 177.60 0.05 . 1 . . . . . . . . 5601 1 213 . 1 1 16 16 ASP CA C 13 56.38 0.1 . 1 . . . . . . . . 5601 1 214 . 1 1 16 16 ASP CB C 13 41.33 0.1 . 1 . . . . . . . . 5601 1 215 . 1 1 16 16 ASP CG C 13 179.50 0.1 . 1 . . . . . . . . 5601 1 216 . 1 1 16 16 ASP N N 15 114.13 0.05 . 1 . . . . . . . . 5601 1 217 . 1 1 17 17 ALA H H 1 7.13 0.01 . 1 . . . . . . . . 5601 1 218 . 1 1 17 17 ALA HA H 1 4.27 0.01 . 1 . . . . . . . . 5601 1 219 . 1 1 17 17 ALA HB1 H 1 1.47 0.01 . 1 . . . . . . . . 5601 1 220 . 1 1 17 17 ALA HB2 H 1 1.47 0.01 . 1 . . . . . . . . 5601 1 221 . 1 1 17 17 ALA HB3 H 1 1.47 0.01 . 1 . . . . . . . . 5601 1 222 . 1 1 17 17 ALA C C 13 179.98 0.05 . 1 . . . . . . . . 5601 1 223 . 1 1 17 17 ALA CA C 13 52.07 0.1 . 1 . . . . . . . . 5601 1 224 . 1 1 17 17 ALA CB C 13 19.71 0.1 . 1 . . . . . . . . 5601 1 225 . 1 1 17 17 ALA N N 15 119.42 0.05 . 1 . . . . . . . . 5601 1 226 . 1 1 18 18 GLY H H 1 8.28 0.01 . 1 . . . . . . . . 5601 1 227 . 1 1 18 18 GLY HA2 H 1 3.93 0.01 . 2 . . . . . . . . 5601 1 228 . 1 1 18 18 GLY HA3 H 1 3.58 0.01 . 2 . . . . . . . . 5601 1 229 . 1 1 18 18 GLY C C 13 173.47 0.05 . 1 . . . . . . . . 5601 1 230 . 1 1 18 18 GLY CA C 13 44.39 0.1 . 1 . . . . . . . . 5601 1 231 . 1 1 18 18 GLY N N 15 104.06 0.05 . 1 . . . . . . . . 5601 1 232 . 1 1 19 19 ASP H H 1 8.19 0.01 . 1 . . . . . . . . 5601 1 233 . 1 1 19 19 ASP HA H 1 5.15 0.01 . 1 . . . . . . . . 5601 1 234 . 1 1 19 19 ASP HB2 H 1 3.02 0.01 . 2 . . . . . . . . 5601 1 235 . 1 1 19 19 ASP HB3 H 1 2.95 0.01 . 2 . . . . . . . . 5601 1 236 . 1 1 19 19 ASP C C 13 174.78 0.05 . 1 . . . . . . . . 5601 1 237 . 1 1 19 19 ASP CA C 13 52.33 0.1 . 1 . . . . . . . . 5601 1 238 . 1 1 19 19 ASP CB C 13 40.16 0.1 . 1 . . . . . . . . 5601 1 239 . 1 1 19 19 ASP CG C 13 179.85 0.1 . 1 . . . . . . . . 5601 1 240 . 1 1 19 19 ASP N N 15 117.04 0.05 . 1 . . . . . . . . 5601 1 241 . 1 1 20 20 PRO HA H 1 4.16 0.01 . 1 . . . . . . . . 5601 1 242 . 1 1 20 20 PRO HB2 H 1 2.36 0.01 . 2 . . . . . . . . 5601 1 243 . 1 1 20 20 PRO HB3 H 1 2.14 0.01 . 2 . . . . . . . . 5601 1 244 . 1 1 20 20 PRO HG2 H 1 2.20 0.01 . 2 . . . . . . . . 5601 1 245 . 1 1 20 20 PRO HG3 H 1 2.10 0.01 . 2 . . . . . . . . 5601 1 246 . 1 1 20 20 PRO HD2 H 1 4.01 0.01 . 2 . . . . . . . . 5601 1 247 . 1 1 20 20 PRO HD3 H 1 3.90 0.01 . 2 . . . . . . . . 5601 1 248 . 1 1 20 20 PRO C C 13 180.06 0.05 . 1 . . . . . . . . 5601 1 249 . 1 1 20 20 PRO CA C 13 65.03 0.1 . 1 . . . . . . . . 5601 1 250 . 1 1 20 20 PRO CB C 13 31.53 0.1 . 1 . . . . . . . . 5601 1 251 . 1 1 20 20 PRO CG C 13 27.33 0.1 . 1 . . . . . . . . 5601 1 252 . 1 1 20 20 PRO CD C 13 50.21 0.1 . 1 . . . . . . . . 5601 1 253 . 1 1 20 20 PRO N N 15 142.27 0.05 . 1 . . . . . . . . 5601 1 254 . 1 1 21 21 ASP H H 1 9.21 0.01 . 1 . . . . . . . . 5601 1 255 . 1 1 21 21 ASP HA H 1 4.45 0.01 . 1 . . . . . . . . 5601 1 256 . 1 1 21 21 ASP HB2 H 1 2.71 0.01 . 2 . . . . . . . . 5601 1 257 . 1 1 21 21 ASP HB3 H 1 1.50 0.01 . 2 . . . . . . . . 5601 1 258 . 1 1 21 21 ASP C C 13 177.04 0.05 . 1 . . . . . . . . 5601 1 259 . 1 1 21 21 ASP CA C 13 56.48 0.1 . 1 . . . . . . . . 5601 1 260 . 1 1 21 21 ASP CB C 13 39.60 0.1 . 1 . . . . . . . . 5601 1 261 . 1 1 21 21 ASP CG C 13 179.94 0.1 . 1 . . . . . . . . 5601 1 262 . 1 1 21 21 ASP N N 15 120.46 0.05 . 1 . . . . . . . . 5601 1 263 . 1 1 22 22 ASN H H 1 7.67 0.01 . 1 . . . . . . . . 5601 1 264 . 1 1 22 22 ASN HA H 1 5.09 0.01 . 1 . . . . . . . . 5601 1 265 . 1 1 22 22 ASN HB2 H 1 3.04 0.01 . 2 . . . . . . . . 5601 1 266 . 1 1 22 22 ASN HB3 H 1 2.70 0.01 . 2 . . . . . . . . 5601 1 267 . 1 1 22 22 ASN HD21 H 1 9.36 0.01 . 2 . . . . . . . . 5601 1 268 . 1 1 22 22 ASN HD22 H 1 6.98 0.01 . 2 . . . . . . . . 5601 1 269 . 1 1 22 22 ASN C C 13 175.19 0.05 . 1 . . . . . . . . 5601 1 270 . 1 1 22 22 ASN CA C 13 52.03 0.1 . 1 . . . . . . . . 5601 1 271 . 1 1 22 22 ASN CB C 13 38.87 0.1 . 1 . . . . . . . . 5601 1 272 . 1 1 22 22 ASN CG C 13 178.82 0.1 . 1 . . . . . . . . 5601 1 273 . 1 1 22 22 ASN N N 15 114.94 0.05 . 1 . . . . . . . . 5601 1 274 . 1 1 22 22 ASN ND2 N 15 119.63 0.05 . 1 . . . . . . . . 5601 1 275 . 1 1 23 23 GLY H H 1 7.76 0.01 . 1 . . . . . . . . 5601 1 276 . 1 1 23 23 GLY HA2 H 1 4.11 0.01 . 2 . . . . . . . . 5601 1 277 . 1 1 23 23 GLY HA3 H 1 3.81 0.01 . 2 . . . . . . . . 5601 1 278 . 1 1 23 23 GLY C C 13 173.80 0.05 . 1 . . . . . . . . 5601 1 279 . 1 1 23 23 GLY CA C 13 45.57 0.1 . 1 . . . . . . . . 5601 1 280 . 1 1 23 23 GLY N N 15 106.03 0.05 . 1 . . . . . . . . 5601 1 281 . 1 1 24 24 ILE H H 1 7.60 0.01 . 1 . . . . . . . . 5601 1 282 . 1 1 24 24 ILE HA H 1 4.38 0.01 . 1 . . . . . . . . 5601 1 283 . 1 1 24 24 ILE HB H 1 1.99 0.01 . 1 . . . . . . . . 5601 1 284 . 1 1 24 24 ILE HG12 H 1 1.40 0.01 . 2 . . . . . . . . 5601 1 285 . 1 1 24 24 ILE HG13 H 1 1.39 0.01 . 2 . . . . . . . . 5601 1 286 . 1 1 24 24 ILE HG21 H 1 0.88 0.01 . 1 . . . . . . . . 5601 1 287 . 1 1 24 24 ILE HG22 H 1 0.88 0.01 . 1 . . . . . . . . 5601 1 288 . 1 1 24 24 ILE HG23 H 1 0.88 0.01 . 1 . . . . . . . . 5601 1 289 . 1 1 24 24 ILE HD11 H 1 0.78 0.01 . 1 . . . . . . . . 5601 1 290 . 1 1 24 24 ILE HD12 H 1 0.78 0.01 . 1 . . . . . . . . 5601 1 291 . 1 1 24 24 ILE HD13 H 1 0.78 0.01 . 1 . . . . . . . . 5601 1 292 . 1 1 24 24 ILE C C 13 176.41 0.05 . 1 . . . . . . . . 5601 1 293 . 1 1 24 24 ILE CA C 13 57.37 0.1 . 1 . . . . . . . . 5601 1 294 . 1 1 24 24 ILE CB C 13 35.46 0.1 . 1 . . . . . . . . 5601 1 295 . 1 1 24 24 ILE CG1 C 13 25.01 0.1 . 1 . . . . . . . . 5601 1 296 . 1 1 24 24 ILE CG2 C 13 17.88 0.1 . 1 . . . . . . . . 5601 1 297 . 1 1 24 24 ILE CD1 C 13 10.01 0.1 . 1 . . . . . . . . 5601 1 298 . 1 1 24 24 ILE N N 15 121.84 0.05 . 1 . . . . . . . . 5601 1 299 . 1 1 25 25 SER H H 1 8.62 0.01 . 1 . . . . . . . . 5601 1 300 . 1 1 25 25 SER HA H 1 4.59 0.01 . 1 . . . . . . . . 5601 1 301 . 1 1 25 25 SER HB2 H 1 3.87 0.01 . 2 . . . . . . . . 5601 1 302 . 1 1 25 25 SER HB3 H 1 3.70 0.01 . 2 . . . . . . . . 5601 1 303 . 1 1 25 25 SER C C 13 175.81 0.05 . 1 . . . . . . . . 5601 1 304 . 1 1 25 25 SER CA C 13 57.27 0.1 . 1 . . . . . . . . 5601 1 305 . 1 1 25 25 SER CB C 13 61.71 0.1 . 1 . . . . . . . . 5601 1 306 . 1 1 25 25 SER N N 15 124.99 0.05 . 1 . . . . . . . . 5601 1 307 . 1 1 26 26 PRO HA H 1 3.72 0.01 . 1 . . . . . . . . 5601 1 308 . 1 1 26 26 PRO HB2 H 1 2.52 0.01 . 2 . . . . . . . . 5601 1 309 . 1 1 26 26 PRO HB3 H 1 1.80 0.01 . 2 . . . . . . . . 5601 1 310 . 1 1 26 26 PRO HG2 H 1 2.12 0.01 . 2 . . . . . . . . 5601 1 311 . 1 1 26 26 PRO HG3 H 1 2.02 0.01 . 2 . . . . . . . . 5601 1 312 . 1 1 26 26 PRO HD2 H 1 3.89 0.01 . 2 . . . . . . . . 5601 1 313 . 1 1 26 26 PRO HD3 H 1 3.68 0.01 . 2 . . . . . . . . 5601 1 314 . 1 1 26 26 PRO C C 13 176.69 0.05 . 1 . . . . . . . . 5601 1 315 . 1 1 26 26 PRO CA C 13 63.85 0.1 . 1 . . . . . . . . 5601 1 316 . 1 1 26 26 PRO CB C 13 31.20 0.1 . 1 . . . . . . . . 5601 1 317 . 1 1 26 26 PRO CG C 13 27.21 0.1 . 1 . . . . . . . . 5601 1 318 . 1 1 26 26 PRO CD C 13 50.81 0.1 . 1 . . . . . . . . 5601 1 319 . 1 1 26 26 PRO N N 15 138.38 0.05 . 1 . . . . . . . . 5601 1 320 . 1 1 27 27 GLY H H 1 8.20 0.01 . 1 . . . . . . . . 5601 1 321 . 1 1 27 27 GLY HA2 H 1 4.02 0.01 . 2 . . . . . . . . 5601 1 322 . 1 1 27 27 GLY HA3 H 1 3.70 0.01 . 2 . . . . . . . . 5601 1 323 . 1 1 27 27 GLY C C 13 174.41 0.05 . 1 . . . . . . . . 5601 1 324 . 1 1 27 27 GLY CA C 13 44.99 0.1 . 1 . . . . . . . . 5601 1 325 . 1 1 27 27 GLY N N 15 114.08 0.05 . 1 . . . . . . . . 5601 1 326 . 1 1 28 28 THR H H 1 7.15 0.01 . 1 . . . . . . . . 5601 1 327 . 1 1 28 28 THR HA H 1 4.03 0.01 . 1 . . . . . . . . 5601 1 328 . 1 1 28 28 THR HB H 1 3.86 0.01 . 1 . . . . . . . . 5601 1 329 . 1 1 28 28 THR HG21 H 1 0.99 0.01 . 1 . . . . . . . . 5601 1 330 . 1 1 28 28 THR HG22 H 1 0.99 0.01 . 1 . . . . . . . . 5601 1 331 . 1 1 28 28 THR HG23 H 1 0.99 0.01 . 1 . . . . . . . . 5601 1 332 . 1 1 28 28 THR HG1 H 1 6.36 0.01 . 1 . . . . . . . . 5601 1 333 . 1 1 28 28 THR C C 13 174.46 0.05 . 1 . . . . . . . . 5601 1 334 . 1 1 28 28 THR CA C 13 62.72 0.1 . 1 . . . . . . . . 5601 1 335 . 1 1 28 28 THR CB C 13 67.92 0.1 . 1 . . . . . . . . 5601 1 336 . 1 1 28 28 THR CG2 C 13 20.07 0.1 . 1 . . . . . . . . 5601 1 337 . 1 1 28 28 THR N N 15 117.07 0.05 . 1 . . . . . . . . 5601 1 338 . 1 1 29 29 LYS H H 1 8.81 0.01 . 1 . . . . . . . . 5601 1 339 . 1 1 29 29 LYS HA H 1 3.95 0.01 . 1 . . . . . . . . 5601 1 340 . 1 1 29 29 LYS HB2 H 1 2.08 0.01 . 2 . . . . . . . . 5601 1 341 . 1 1 29 29 LYS HB3 H 1 1.42 0.01 . 2 . . . . . . . . 5601 1 342 . 1 1 29 29 LYS HG2 H 1 1.60 0.01 . 2 . . . . . . . . 5601 1 343 . 1 1 29 29 LYS HG3 H 1 1.53 0.01 . 2 . . . . . . . . 5601 1 344 . 1 1 29 29 LYS HD2 H 1 1.60 0.01 . 1 . . . . . . . . 5601 1 345 . 1 1 29 29 LYS HD3 H 1 1.60 0.01 . 1 . . . . . . . . 5601 1 346 . 1 1 29 29 LYS HE2 H 1 3.12 0.01 . 2 . . . . . . . . 5601 1 347 . 1 1 29 29 LYS HE3 H 1 3.05 0.01 . 2 . . . . . . . . 5601 1 348 . 1 1 29 29 LYS C C 13 177.33 0.05 . 1 . . . . . . . . 5601 1 349 . 1 1 29 29 LYS CA C 13 55.71 0.1 . 1 . . . . . . . . 5601 1 350 . 1 1 29 29 LYS CB C 13 31.61 0.1 . 1 . . . . . . . . 5601 1 351 . 1 1 29 29 LYS CG C 13 25.00 0.1 . 1 . . . . . . . . 5601 1 352 . 1 1 29 29 LYS CD C 13 28.13 0.1 . 1 . . . . . . . . 5601 1 353 . 1 1 29 29 LYS CE C 13 41.25 0.1 . 1 . . . . . . . . 5601 1 354 . 1 1 29 29 LYS N N 15 129.81 0.05 . 1 . . . . . . . . 5601 1 355 . 1 1 30 30 PHE H H 1 9.92 0.01 . 1 . . . . . . . . 5601 1 356 . 1 1 30 30 PHE HA H 1 3.11 0.01 . 1 . . . . . . . . 5601 1 357 . 1 1 30 30 PHE HB2 H 1 2.09 0.01 . 2 . . . . . . . . 5601 1 358 . 1 1 30 30 PHE HB3 H 1 1.85 0.01 . 2 . . . . . . . . 5601 1 359 . 1 1 30 30 PHE HD1 H 1 5.66 0.01 . 1 . . . . . . . . 5601 1 360 . 1 1 30 30 PHE HD2 H 1 5.66 0.01 . 1 . . . . . . . . 5601 1 361 . 1 1 30 30 PHE HE1 H 1 6.22 0.01 . 1 . . . . . . . . 5601 1 362 . 1 1 30 30 PHE HE2 H 1 6.22 0.01 . 1 . . . . . . . . 5601 1 363 . 1 1 30 30 PHE HZ H 1 6.76 0.01 . 1 . . . . . . . . 5601 1 364 . 1 1 30 30 PHE C C 13 178.82 0.05 . 1 . . . . . . . . 5601 1 365 . 1 1 30 30 PHE CA C 13 60.71 0.1 . 1 . . . . . . . . 5601 1 366 . 1 1 30 30 PHE CB C 13 37.90 0.1 . 1 . . . . . . . . 5601 1 367 . 1 1 30 30 PHE CG C 13 127.84 0.1 . 1 . . . . . . . . 5601 1 368 . 1 1 30 30 PHE CD1 C 13 130.66 0.1 . 1 . . . . . . . . 5601 1 369 . 1 1 30 30 PHE CE1 C 13 129.34 0.1 . 1 . . . . . . . . 5601 1 370 . 1 1 30 30 PHE CZ C 13 129.28 0.1 . 1 . . . . . . . . 5601 1 371 . 1 1 30 30 PHE N N 15 125.95 0.05 . 1 . . . . . . . . 5601 1 372 . 1 1 31 31 GLU H H 1 9.48 0.01 . 1 . . . . . . . . 5601 1 373 . 1 1 31 31 GLU HA H 1 3.71 0.01 . 1 . . . . . . . . 5601 1 374 . 1 1 31 31 GLU HB2 H 1 2.00 0.01 . 2 . . . . . . . . 5601 1 375 . 1 1 31 31 GLU HB3 H 1 1.91 0.01 . 2 . . . . . . . . 5601 1 376 . 1 1 31 31 GLU HG2 H 1 2.37 0.01 . 2 . . . . . . . . 5601 1 377 . 1 1 31 31 GLU HG3 H 1 2.24 0.01 . 2 . . . . . . . . 5601 1 378 . 1 1 31 31 GLU C C 13 176.86 0.05 . 1 . . . . . . . . 5601 1 379 . 1 1 31 31 GLU CA C 13 58.30 0.1 . 1 . . . . . . . . 5601 1 380 . 1 1 31 31 GLU CB C 13 28.20 0.1 . 1 . . . . . . . . 5601 1 381 . 1 1 31 31 GLU CG C 13 36.38 0.1 . 1 . . . . . . . . 5601 1 382 . 1 1 31 31 GLU CD C 13 184.07 0.1 . 1 . . . . . . . . 5601 1 383 . 1 1 31 31 GLU N N 15 114.83 0.05 . 1 . . . . . . . . 5601 1 384 . 1 1 32 32 GLU H H 1 7.45 0.01 . 1 . . . . . . . . 5601 1 385 . 1 1 32 32 GLU HA H 1 4.05 0.01 . 1 . . . . . . . . 5601 1 386 . 1 1 32 32 GLU HB2 H 1 2.02 0.01 . 1 . . . . . . . . 5601 1 387 . 1 1 32 32 GLU HB3 H 1 2.02 0.01 . 1 . . . . . . . . 5601 1 388 . 1 1 32 32 GLU HG2 H 1 2.16 0.01 . 2 . . . . . . . . 5601 1 389 . 1 1 32 32 GLU HG3 H 1 2.05 0.01 . 2 . . . . . . . . 5601 1 390 . 1 1 32 32 GLU C C 13 176.76 0.05 . 1 . . . . . . . . 5601 1 391 . 1 1 32 32 GLU CA C 13 54.70 0.1 . 1 . . . . . . . . 5601 1 392 . 1 1 32 32 GLU CB C 13 29.36 0.1 . 1 . . . . . . . . 5601 1 393 . 1 1 32 32 GLU CG C 13 36.25 0.1 . 1 . . . . . . . . 5601 1 394 . 1 1 32 32 GLU CD C 13 183.61 0.1 . 1 . . . . . . . . 5601 1 395 . 1 1 32 32 GLU N N 15 116.43 0.05 . 1 . . . . . . . . 5601 1 396 . 1 1 33 33 LEU H H 1 6.85 0.01 . 1 . . . . . . . . 5601 1 397 . 1 1 33 33 LEU HA H 1 3.81 0.01 . 1 . . . . . . . . 5601 1 398 . 1 1 33 33 LEU HB2 H 1 0.52 0.01 . 2 . . . . . . . . 5601 1 399 . 1 1 33 33 LEU HB3 H 1 0.22 0.01 . 2 . . . . . . . . 5601 1 400 . 1 1 33 33 LEU HG H 1 0.74 0.01 . 1 . . . . . . . . 5601 1 401 . 1 1 33 33 LEU HD11 H 1 -1.76 0.01 . 1 . . . . . . . . 5601 1 402 . 1 1 33 33 LEU HD12 H 1 -1.76 0.01 . 1 . . . . . . . . 5601 1 403 . 1 1 33 33 LEU HD13 H 1 -1.76 0.01 . 1 . . . . . . . . 5601 1 404 . 1 1 33 33 LEU HD21 H 1 -0.22 0.01 . 2 . . . . . . . . 5601 1 405 . 1 1 33 33 LEU HD22 H 1 -0.22 0.01 . 2 . . . . . . . . 5601 1 406 . 1 1 33 33 LEU HD23 H 1 -0.22 0.01 . 2 . . . . . . . . 5601 1 407 . 1 1 33 33 LEU C C 13 175.09 0.05 . 2 . . . . . . . . 5601 1 408 . 1 1 33 33 LEU CA C 13 52.85 0.1 . 1 . . . . . . . . 5601 1 409 . 1 1 33 33 LEU CB C 13 39.29 0.1 . 1 . . . . . . . . 5601 1 410 . 1 1 33 33 LEU CG C 13 25.01 0.1 . 1 . . . . . . . . 5601 1 411 . 1 1 33 33 LEU CD1 C 13 22.51 0.1 . 2 . . . . . . . . 5601 1 412 . 1 1 33 33 LEU CD2 C 13 21.88 0.1 . 2 . . . . . . . . 5601 1 413 . 1 1 33 33 LEU N N 15 122.78 0.05 . 1 . . . . . . . . 5601 1 414 . 1 1 34 34 PRO HA H 1 4.30 0.01 . 1 . . . . . . . . 5601 1 415 . 1 1 34 34 PRO HB2 H 1 2.40 0.01 . 2 . . . . . . . . 5601 1 416 . 1 1 34 34 PRO HB3 H 1 2.07 0.01 . 2 . . . . . . . . 5601 1 417 . 1 1 34 34 PRO HG2 H 1 2.15 0.01 . 2 . . . . . . . . 5601 1 418 . 1 1 34 34 PRO HG3 H 1 2.07 0.01 . 2 . . . . . . . . 5601 1 419 . 1 1 34 34 PRO HD2 H 1 3.72 0.01 . 2 . . . . . . . . 5601 1 420 . 1 1 34 34 PRO HD3 H 1 3.22 0.01 . 2 . . . . . . . . 5601 1 421 . 1 1 34 34 PRO C C 13 177.03 0.05 . 1 . . . . . . . . 5601 1 422 . 1 1 34 34 PRO CA C 13 62.12 0.1 . 1 . . . . . . . . 5601 1 423 . 1 1 34 34 PRO CB C 13 32.02 0.1 . 1 . . . . . . . . 5601 1 424 . 1 1 34 34 PRO CG C 13 27.25 0.1 . 1 . . . . . . . . 5601 1 425 . 1 1 34 34 PRO CD C 13 49.38 0.1 . 1 . . . . . . . . 5601 1 426 . 1 1 34 34 PRO N N 15 135.12 0.05 . 1 . . . . . . . . 5601 1 427 . 1 1 35 35 ASP H H 1 8.71 0.01 . 1 . . . . . . . . 5601 1 428 . 1 1 35 35 ASP HA H 1 4.17 0.01 . 1 . . . . . . . . 5601 1 429 . 1 1 35 35 ASP HB2 H 1 2.66 0.01 . 2 . . . . . . . . 5601 1 430 . 1 1 35 35 ASP HB3 H 1 2.56 0.01 . 2 . . . . . . . . 5601 1 431 . 1 1 35 35 ASP C C 13 176.47 0.05 . 1 . . . . . . . . 5601 1 432 . 1 1 35 35 ASP CA C 13 56.42 0.1 . 1 . . . . . . . . 5601 1 433 . 1 1 35 35 ASP CB C 13 39.93 0.1 . 1 . . . . . . . . 5601 1 434 . 1 1 35 35 ASP CG C 13 179.68 0.1 . 1 . . . . . . . . 5601 1 435 . 1 1 35 35 ASP N N 15 120.66 0.05 . 1 . . . . . . . . 5601 1 436 . 1 1 36 36 ASP H H 1 8.18 0.01 . 1 . . . . . . . . 5601 1 437 . 1 1 36 36 ASP HA H 1 4.51 0.01 . 1 . . . . . . . . 5601 1 438 . 1 1 36 36 ASP HB2 H 1 2.82 0.01 . 2 . . . . . . . . 5601 1 439 . 1 1 36 36 ASP HB3 H 1 2.53 0.01 . 2 . . . . . . . . 5601 1 440 . 1 1 36 36 ASP C C 13 175.57 0.05 . 1 . . . . . . . . 5601 1 441 . 1 1 36 36 ASP CA C 13 51.96 0.1 . 1 . . . . . . . . 5601 1 442 . 1 1 36 36 ASP CB C 13 39.09 0.1 . 1 . . . . . . . . 5601 1 443 . 1 1 36 36 ASP CG C 13 181.07 0.1 . 1 . . . . . . . . 5601 1 444 . 1 1 36 36 ASP N N 15 114.26 0.05 . 1 . . . . . . . . 5601 1 445 . 1 1 37 37 TRP H H 1 7.61 0.01 . 1 . . . . . . . . 5601 1 446 . 1 1 37 37 TRP HA H 1 4.05 0.01 . 1 . . . . . . . . 5601 1 447 . 1 1 37 37 TRP HB2 H 1 2.87 0.01 . 2 . . . . . . . . 5601 1 448 . 1 1 37 37 TRP HB3 H 1 2.81 0.01 . 2 . . . . . . . . 5601 1 449 . 1 1 37 37 TRP HD1 H 1 7.12 0.01 . 1 . . . . . . . . 5601 1 450 . 1 1 37 37 TRP HE1 H 1 10.54 0.01 . 1 . . . . . . . . 5601 1 451 . 1 1 37 37 TRP HZ2 H 1 7.22 0.01 . 1 . . . . . . . . 5601 1 452 . 1 1 37 37 TRP HH2 H 1 6.78 0.01 . 1 . . . . . . . . 5601 1 453 . 1 1 37 37 TRP HZ3 H 1 5.74 0.01 . 1 . . . . . . . . 5601 1 454 . 1 1 37 37 TRP HE3 H 1 6.56 0.01 . 1 . . . . . . . . 5601 1 455 . 1 1 37 37 TRP C C 13 174.90 0.05 . 1 . . . . . . . . 5601 1 456 . 1 1 37 37 TRP CA C 13 59.71 0.1 . 1 . . . . . . . . 5601 1 457 . 1 1 37 37 TRP CB C 13 29.22 0.1 . 1 . . . . . . . . 5601 1 458 . 1 1 37 37 TRP CG C 13 104.69 0.1 . 1 . . . . . . . . 5601 1 459 . 1 1 37 37 TRP CD1 C 13 126.08 0.1 . 1 . . . . . . . . 5601 1 460 . 1 1 37 37 TRP CD2 C 13 130.70 0.1 . 1 . . . . . . . . 5601 1 461 . 1 1 37 37 TRP CZ2 C 13 113.70 0.1 . 1 . . . . . . . . 5601 1 462 . 1 1 37 37 TRP CH2 C 13 123.12 0.1 . 1 . . . . . . . . 5601 1 463 . 1 1 37 37 TRP CZ3 C 13 121.50 0.1 . 1 . . . . . . . . 5601 1 464 . 1 1 37 37 TRP CE3 C 13 119.06 0.1 . 1 . . . . . . . . 5601 1 465 . 1 1 37 37 TRP N N 15 123.42 0.05 . 1 . . . . . . . . 5601 1 466 . 1 1 37 37 TRP NE1 N 15 129.66 0.05 . 1 . . . . . . . . 5601 1 467 . 1 1 38 38 VAL H H 1 6.17 0.01 . 1 . . . . . . . . 5601 1 468 . 1 1 38 38 VAL HA H 1 4.38 0.01 . 1 . . . . . . . . 5601 1 469 . 1 1 38 38 VAL HB H 1 1.55 0.01 . 1 . . . . . . . . 5601 1 470 . 1 1 38 38 VAL HG11 H 1 0.60 0.01 . 2 . . . . . . . . 5601 1 471 . 1 1 38 38 VAL HG12 H 1 0.60 0.01 . 2 . . . . . . . . 5601 1 472 . 1 1 38 38 VAL HG13 H 1 0.60 0.01 . 2 . . . . . . . . 5601 1 473 . 1 1 38 38 VAL HG21 H 1 0.30 0.01 . 2 . . . . . . . . 5601 1 474 . 1 1 38 38 VAL HG22 H 1 0.30 0.01 . 2 . . . . . . . . 5601 1 475 . 1 1 38 38 VAL HG23 H 1 0.30 0.01 . 2 . . . . . . . . 5601 1 476 . 1 1 38 38 VAL C C 13 172.11 0.05 . 1 . . . . . . . . 5601 1 477 . 1 1 38 38 VAL CA C 13 56.60 0.1 . 1 . . . . . . . . 5601 1 478 . 1 1 38 38 VAL CB C 13 34.74 0.1 . 1 . . . . . . . . 5601 1 479 . 1 1 38 38 VAL CG1 C 13 21.22 0.1 . 2 . . . . . . . . 5601 1 480 . 1 1 38 38 VAL CG2 C 13 16.69 0.1 . 2 . . . . . . . . 5601 1 481 . 1 1 38 38 VAL N N 15 117.29 0.05 . 1 . . . . . . . . 5601 1 482 . 1 1 39 39 CYS H H 1 8.97 0.01 . 1 . . . . . . . . 5601 1 483 . 1 1 39 39 CYS HA H 1 3.82 0.01 . 1 . . . . . . . . 5601 1 484 . 1 1 39 39 CYS HB2 H 1 3.22 0.01 . 2 . . . . . . . . 5601 1 485 . 1 1 39 39 CYS HB3 H 1 3.09 0.01 . 2 . . . . . . . . 5601 1 486 . 1 1 39 39 CYS C C 13 177.15 0.05 . 1 . . . . . . . . 5601 1 487 . 1 1 39 39 CYS CA C 13 56.69 0.1 . 1 . . . . . . . . 5601 1 488 . 1 1 39 39 CYS CB C 13 30.75 0.1 . 1 . . . . . . . . 5601 1 489 . 1 1 39 39 CYS N N 15 121.69 0.05 . 1 . . . . . . . . 5601 1 490 . 1 1 40 40 PRO HA H 1 4.00 0.01 . 1 . . . . . . . . 5601 1 491 . 1 1 40 40 PRO HB2 H 1 2.17 0.01 . 2 . . . . . . . . 5601 1 492 . 1 1 40 40 PRO HB3 H 1 1.66 0.01 . 2 . . . . . . . . 5601 1 493 . 1 1 40 40 PRO HG2 H 1 1.85 0.01 . 2 . . . . . . . . 5601 1 494 . 1 1 40 40 PRO HG3 H 1 1.25 0.01 . 2 . . . . . . . . 5601 1 495 . 1 1 40 40 PRO HD2 H 1 3.45 0.01 . 2 . . . . . . . . 5601 1 496 . 1 1 40 40 PRO HD3 H 1 3.20 0.01 . 2 . . . . . . . . 5601 1 497 . 1 1 40 40 PRO C C 13 176.18 0.05 . 1 . . . . . . . . 5601 1 498 . 1 1 40 40 PRO CA C 13 63.19 0.1 . 1 . . . . . . . . 5601 1 499 . 1 1 40 40 PRO CB C 13 31.66 0.1 . 1 . . . . . . . . 5601 1 500 . 1 1 40 40 PRO CG C 13 26.05 0.1 . 1 . . . . . . . . 5601 1 501 . 1 1 40 40 PRO CD C 13 51.30 0.1 . 1 . . . . . . . . 5601 1 502 . 1 1 40 40 PRO N N 15 141.30 0.05 . 1 . . . . . . . . 5601 1 503 . 1 1 41 41 ILE H H 1 8.72 0.01 . 1 . . . . . . . . 5601 1 504 . 1 1 41 41 ILE HA H 1 4.08 0.01 . 1 . . . . . . . . 5601 1 505 . 1 1 41 41 ILE HB H 1 2.75 0.01 . 1 . . . . . . . . 5601 1 506 . 1 1 41 41 ILE HG12 H 1 1.47 0.01 . 2 . . . . . . . . 5601 1 507 . 1 1 41 41 ILE HG13 H 1 1.23 0.01 . 2 . . . . . . . . 5601 1 508 . 1 1 41 41 ILE HG21 H 1 0.83 0.01 . 1 . . . . . . . . 5601 1 509 . 1 1 41 41 ILE HG22 H 1 0.83 0.01 . 1 . . . . . . . . 5601 1 510 . 1 1 41 41 ILE HG23 H 1 0.83 0.01 . 1 . . . . . . . . 5601 1 511 . 1 1 41 41 ILE HD11 H 1 0.73 0.01 . 1 . . . . . . . . 5601 1 512 . 1 1 41 41 ILE HD12 H 1 0.73 0.01 . 1 . . . . . . . . 5601 1 513 . 1 1 41 41 ILE HD13 H 1 0.73 0.01 . 1 . . . . . . . . 5601 1 514 . 1 1 41 41 ILE C C 13 178.12 0.05 . 1 . . . . . . . . 5601 1 515 . 1 1 41 41 ILE CA C 13 60.47 0.1 . 1 . . . . . . . . 5601 1 516 . 1 1 41 41 ILE CB C 13 34.89 0.1 . 1 . . . . . . . . 5601 1 517 . 1 1 41 41 ILE CG1 C 13 26.88 0.1 . 1 . . . . . . . . 5601 1 518 . 1 1 41 41 ILE CG2 C 13 16.88 0.1 . 1 . . . . . . . . 5601 1 519 . 1 1 41 41 ILE CD1 C 13 8.13 0.1 . 1 . . . . . . . . 5601 1 520 . 1 1 41 41 ILE N N 15 122.03 0.05 . 1 . . . . . . . . 5601 1 521 . 1 1 42 42 CYS H H 1 8.83 0.01 . 1 . . . . . . . . 5601 1 522 . 1 1 42 42 CYS HA H 1 4.88 0.01 . 1 . . . . . . . . 5601 1 523 . 1 1 42 42 CYS HB2 H 1 3.22 0.01 . 2 . . . . . . . . 5601 1 524 . 1 1 42 42 CYS HB3 H 1 2.52 0.01 . 2 . . . . . . . . 5601 1 525 . 1 1 42 42 CYS C C 13 177.64 0.05 . 1 . . . . . . . . 5601 1 526 . 1 1 42 42 CYS CA C 13 58.42 0.1 . 1 . . . . . . . . 5601 1 527 . 1 1 42 42 CYS CB C 13 32.53 0.1 . 1 . . . . . . . . 5601 1 528 . 1 1 42 42 CYS N N 15 121.29 0.05 . 1 . . . . . . . . 5601 1 529 . 1 1 43 43 GLY H H 1 7.89 0.01 . 1 . . . . . . . . 5601 1 530 . 1 1 43 43 GLY HA2 H 1 4.05 0.01 . 2 . . . . . . . . 5601 1 531 . 1 1 43 43 GLY HA3 H 1 3.53 0.01 . 2 . . . . . . . . 5601 1 532 . 1 1 43 43 GLY C C 13 173.26 0.05 . 1 . . . . . . . . 5601 1 533 . 1 1 43 43 GLY CA C 13 45.38 0.1 . 1 . . . . . . . . 5601 1 534 . 1 1 43 43 GLY N N 15 112.97 0.05 . 1 . . . . . . . . 5601 1 535 . 1 1 44 44 ALA H H 1 9.14 0.01 . 1 . . . . . . . . 5601 1 536 . 1 1 44 44 ALA HA H 1 4.38 0.01 . 1 . . . . . . . . 5601 1 537 . 1 1 44 44 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 5601 1 538 . 1 1 44 44 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 5601 1 539 . 1 1 44 44 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 5601 1 540 . 1 1 44 44 ALA C C 13 174.34 0.05 . 1 . . . . . . . . 5601 1 541 . 1 1 44 44 ALA CA C 13 50.75 0.1 . 1 . . . . . . . . 5601 1 542 . 1 1 44 44 ALA CB C 13 19.03 0.1 . 1 . . . . . . . . 5601 1 543 . 1 1 44 44 ALA N N 15 128.76 0.05 . 1 . . . . . . . . 5601 1 544 . 1 1 45 45 PRO HA H 1 4.76 0.01 . 1 . . . . . . . . 5601 1 545 . 1 1 45 45 PRO HB2 H 1 2.40 0.01 . 2 . . . . . . . . 5601 1 546 . 1 1 45 45 PRO HB3 H 1 2.39 0.01 . 2 . . . . . . . . 5601 1 547 . 1 1 45 45 PRO HG2 H 1 2.14 0.01 . 2 . . . . . . . . 5601 1 548 . 1 1 45 45 PRO HG3 H 1 2.10 0.01 . 2 . . . . . . . . 5601 1 549 . 1 1 45 45 PRO HD2 H 1 3.84 0.01 . 2 . . . . . . . . 5601 1 550 . 1 1 45 45 PRO HD3 H 1 3.60 0.01 . 2 . . . . . . . . 5601 1 551 . 1 1 45 45 PRO C C 13 177.15 0.05 . 1 . . . . . . . . 5601 1 552 . 1 1 45 45 PRO CA C 13 61.17 0.1 . 1 . . . . . . . . 5601 1 553 . 1 1 45 45 PRO CB C 13 32.25 0.1 . 1 . . . . . . . . 5601 1 554 . 1 1 45 45 PRO CG C 13 26.46 0.1 . 1 . . . . . . . . 5601 1 555 . 1 1 45 45 PRO CD C 13 49.36 0.1 . 1 . . . . . . . . 5601 1 556 . 1 1 45 45 PRO N N 15 142.27 0.05 . 1 . . . . . . . . 5601 1 557 . 1 1 46 46 LYS H H 1 8.49 0.01 . 1 . . . . . . . . 5601 1 558 . 1 1 46 46 LYS HA H 1 4.15 0.01 . 1 . . . . . . . . 5601 1 559 . 1 1 46 46 LYS HB2 H 1 1.87 0.01 . 1 . . . . . . . . 5601 1 560 . 1 1 46 46 LYS HB3 H 1 1.87 0.01 . 1 . . . . . . . . 5601 1 561 . 1 1 46 46 LYS HG2 H 1 1.71 0.01 . 2 . . . . . . . . 5601 1 562 . 1 1 46 46 LYS HG3 H 1 1.06 0.01 . 2 . . . . . . . . 5601 1 563 . 1 1 46 46 LYS HD2 H 1 1.25 0.01 . 1 . . . . . . . . 5601 1 564 . 1 1 46 46 LYS HD3 H 1 1.25 0.01 . 1 . . . . . . . . 5601 1 565 . 1 1 46 46 LYS HE2 H 1 2.31 0.01 . 2 . . . . . . . . 5601 1 566 . 1 1 46 46 LYS HE3 H 1 2.06 0.01 . 2 . . . . . . . . 5601 1 567 . 1 1 46 46 LYS C C 13 178.27 0.05 . 1 . . . . . . . . 5601 1 568 . 1 1 46 46 LYS CA C 13 60.04 0.1 . 1 . . . . . . . . 5601 1 569 . 1 1 46 46 LYS CB C 13 32.21 0.1 . 1 . . . . . . . . 5601 1 570 . 1 1 46 46 LYS CG C 13 25.63 0.1 . 1 . . . . . . . . 5601 1 571 . 1 1 46 46 LYS CD C 13 28.75 0.1 . 1 . . . . . . . . 5601 1 572 . 1 1 46 46 LYS CE C 13 41.25 0.1 . 1 . . . . . . . . 5601 1 573 . 1 1 46 46 LYS N N 15 117.64 0.05 . 1 . . . . . . . . 5601 1 574 . 1 1 47 47 SER H H 1 7.91 0.01 . 1 . . . . . . . . 5601 1 575 . 1 1 47 47 SER HA H 1 4.42 0.01 . 1 . . . . . . . . 5601 1 576 . 1 1 47 47 SER HB2 H 1 4.21 0.01 . 2 . . . . . . . . 5601 1 577 . 1 1 47 47 SER HB3 H 1 3.97 0.01 . 2 . . . . . . . . 5601 1 578 . 1 1 47 47 SER C C 13 175.85 0.05 . 1 . . . . . . . . 5601 1 579 . 1 1 47 47 SER CA C 13 59.66 0.1 . 1 . . . . . . . . 5601 1 580 . 1 1 47 47 SER CB C 13 61.81 0.1 . 1 . . . . . . . . 5601 1 581 . 1 1 47 47 SER N N 15 110.13 0.05 . 1 . . . . . . . . 5601 1 582 . 1 1 48 48 GLU H H 1 8.42 0.01 . 1 . . . . . . . . 5601 1 583 . 1 1 48 48 GLU HA H 1 4.76 0.01 . 1 . . . . . . . . 5601 1 584 . 1 1 48 48 GLU HB2 H 1 2.58 0.01 . 2 . . . . . . . . 5601 1 585 . 1 1 48 48 GLU HB3 H 1 2.00 0.01 . 2 . . . . . . . . 5601 1 586 . 1 1 48 48 GLU HG2 H 1 2.40 0.01 . 2 . . . . . . . . 5601 1 587 . 1 1 48 48 GLU HG3 H 1 2.22 0.01 . 2 . . . . . . . . 5601 1 588 . 1 1 48 48 GLU C C 13 173.75 0.05 . 1 . . . . . . . . 5601 1 589 . 1 1 48 48 GLU CA C 13 54.73 0.1 . 1 . . . . . . . . 5601 1 590 . 1 1 48 48 GLU CB C 13 27.67 0.1 . 1 . . . . . . . . 5601 1 591 . 1 1 48 48 GLU CG C 13 34.38 0.1 . 1 . . . . . . . . 5601 1 592 . 1 1 48 48 GLU CD C 13 182.90 0.1 . 1 . . . . . . . . 5601 1 593 . 1 1 48 48 GLU N N 15 121.31 0.05 . 1 . . . . . . . . 5601 1 594 . 1 1 49 49 PHE H H 1 7.75 0.01 . 1 . . . . . . . . 5601 1 595 . 1 1 49 49 PHE HA H 1 5.68 0.01 . 1 . . . . . . . . 5601 1 596 . 1 1 49 49 PHE HB2 H 1 3.64 0.01 . 2 . . . . . . . . 5601 1 597 . 1 1 49 49 PHE HB3 H 1 2.59 0.01 . 2 . . . . . . . . 5601 1 598 . 1 1 49 49 PHE HD1 H 1 7.55 0.01 . 1 . . . . . . . . 5601 1 599 . 1 1 49 49 PHE HD2 H 1 7.55 0.01 . 1 . . . . . . . . 5601 1 600 . 1 1 49 49 PHE HE1 H 1 7.37 0.01 . 1 . . . . . . . . 5601 1 601 . 1 1 49 49 PHE HE2 H 1 7.37 0.01 . 1 . . . . . . . . 5601 1 602 . 1 1 49 49 PHE HZ H 1 7.65 0.01 . 1 . . . . . . . . 5601 1 603 . 1 1 49 49 PHE C C 13 177.09 0.05 . 1 . . . . . . . . 5601 1 604 . 1 1 49 49 PHE CA C 13 56.21 0.1 . 1 . . . . . . . . 5601 1 605 . 1 1 49 49 PHE CB C 13 42.34 0.1 . 1 . . . . . . . . 5601 1 606 . 1 1 49 49 PHE CG C 13 132.75 0.1 . 1 . . . . . . . . 5601 1 607 . 1 1 49 49 PHE CD1 C 13 131.67 0.1 . 1 . . . . . . . . 5601 1 608 . 1 1 49 49 PHE CE1 C 13 131.71 0.1 . 1 . . . . . . . . 5601 1 609 . 1 1 49 49 PHE CZ C 13 130.49 0.1 . 1 . . . . . . . . 5601 1 610 . 1 1 49 49 PHE N N 15 118.80 0.05 . 1 . . . . . . . . 5601 1 611 . 1 1 50 50 GLU H H 1 9.09 0.01 . 1 . . . . . . . . 5601 1 612 . 1 1 50 50 GLU HA H 1 4.85 0.01 . 1 . . . . . . . . 5601 1 613 . 1 1 50 50 GLU HB2 H 1 1.92 0.01 . 2 . . . . . . . . 5601 1 614 . 1 1 50 50 GLU HB3 H 1 1.88 0.01 . 2 . . . . . . . . 5601 1 615 . 1 1 50 50 GLU HG2 H 1 2.15 0.01 . 2 . . . . . . . . 5601 1 616 . 1 1 50 50 GLU HG3 H 1 2.13 0.01 . 2 . . . . . . . . 5601 1 617 . 1 1 50 50 GLU C C 13 174.06 0.05 . 1 . . . . . . . . 5601 1 618 . 1 1 50 50 GLU CA C 13 53.36 0.1 . 1 . . . . . . . . 5601 1 619 . 1 1 50 50 GLU CB C 13 33.27 0.1 . 1 . . . . . . . . 5601 1 620 . 1 1 50 50 GLU CG C 13 35.63 0.1 . 1 . . . . . . . . 5601 1 621 . 1 1 50 50 GLU CD C 13 183.61 0.1 . 1 . . . . . . . . 5601 1 622 . 1 1 50 50 GLU N N 15 120.12 0.05 . 1 . . . . . . . . 5601 1 623 . 1 1 51 51 LYS H H 1 8.28 0.01 . 1 . . . . . . . . 5601 1 624 . 1 1 51 51 LYS HA H 1 3.19 0.01 . 1 . . . . . . . . 5601 1 625 . 1 1 51 51 LYS HB2 H 1 0.99 0.01 . 2 . . . . . . . . 5601 1 626 . 1 1 51 51 LYS HB3 H 1 0.01 0.01 . 2 . . . . . . . . 5601 1 627 . 1 1 51 51 LYS HG2 H 1 0.68 0.01 . 2 . . . . . . . . 5601 1 628 . 1 1 51 51 LYS HG3 H 1 0.06 0.01 . 2 . . . . . . . . 5601 1 629 . 1 1 51 51 LYS HD2 H 1 1.28 0.01 . 2 . . . . . . . . 5601 1 630 . 1 1 51 51 LYS HD3 H 1 1.24 0.01 . 2 . . . . . . . . 5601 1 631 . 1 1 51 51 LYS HE2 H 1 2.71 0.01 . 1 . . . . . . . . 5601 1 632 . 1 1 51 51 LYS HE3 H 1 2.71 0.01 . 1 . . . . . . . . 5601 1 633 . 1 1 51 51 LYS C C 13 176.81 0.05 . 1 . . . . . . . . 5601 1 634 . 1 1 51 51 LYS CA C 13 56.67 0.1 . 1 . . . . . . . . 5601 1 635 . 1 1 51 51 LYS CB C 13 31.12 0.1 . 1 . . . . . . . . 5601 1 636 . 1 1 51 51 LYS CG C 13 23.76 0.1 . 1 . . . . . . . . 5601 1 637 . 1 1 51 51 LYS CD C 13 28.13 0.1 . 1 . . . . . . . . 5601 1 638 . 1 1 51 51 LYS CE C 13 41.25 0.1 . 1 . . . . . . . . 5601 1 639 . 1 1 51 51 LYS N N 15 127.50 0.05 . 1 . . . . . . . . 5601 1 640 . 1 1 52 52 LEU H H 1 8.65 0.01 . 1 . . . . . . . . 5601 1 641 . 1 1 52 52 LEU HA H 1 4.22 0.01 . 1 . . . . . . . . 5601 1 642 . 1 1 52 52 LEU HB2 H 1 1.45 0.01 . 2 . . . . . . . . 5601 1 643 . 1 1 52 52 LEU HB3 H 1 1.33 0.01 . 2 . . . . . . . . 5601 1 644 . 1 1 52 52 LEU HG H 1 1.43 0.01 . 1 . . . . . . . . 5601 1 645 . 1 1 52 52 LEU HD11 H 1 0.80 0.01 . 1 . . . . . . . . 5601 1 646 . 1 1 52 52 LEU HD12 H 1 0.80 0.01 . 1 . . . . . . . . 5601 1 647 . 1 1 52 52 LEU HD13 H 1 0.80 0.01 . 1 . . . . . . . . 5601 1 648 . 1 1 52 52 LEU HD21 H 1 0.80 0.01 . 1 . . . . . . . . 5601 1 649 . 1 1 52 52 LEU HD22 H 1 0.80 0.01 . 1 . . . . . . . . 5601 1 650 . 1 1 52 52 LEU HD23 H 1 0.80 0.01 . 1 . . . . . . . . 5601 1 651 . 1 1 52 52 LEU C C 13 176.36 0.05 . 1 . . . . . . . . 5601 1 652 . 1 1 52 52 LEU CA C 13 54.29 0.1 . 1 . . . . . . . . 5601 1 653 . 1 1 52 52 LEU CB C 13 41.94 0.1 . 1 . . . . . . . . 5601 1 654 . 1 1 52 52 LEU CG C 13 26.88 0.1 . 1 . . . . . . . . 5601 1 655 . 1 1 52 52 LEU CD1 C 13 24.38 0.1 . 1 . . . . . . . . 5601 1 656 . 1 1 52 52 LEU N N 15 129.21 0.05 . 1 . . . . . . . . 5601 1 657 . 1 1 53 53 GLU H H 1 8.33 0.01 . 1 . . . . . . . . 5601 1 658 . 1 1 53 53 GLU HA H 1 4.27 0.01 . 1 . . . . . . . . 5601 1 659 . 1 1 53 53 GLU HB2 H 1 2.02 0.01 . 2 . . . . . . . . 5601 1 660 . 1 1 53 53 GLU HB3 H 1 1.80 0.01 . 2 . . . . . . . . 5601 1 661 . 1 1 53 53 GLU HG2 H 1 2.17 0.01 . 2 . . . . . . . . 5601 1 662 . 1 1 53 53 GLU HG3 H 1 2.10 0.01 . 2 . . . . . . . . 5601 1 663 . 1 1 53 53 GLU C C 13 175.02 0.05 . 1 . . . . . . . . 5601 1 664 . 1 1 53 53 GLU CA C 13 55.30 0.1 . 1 . . . . . . . . 5601 1 665 . 1 1 53 53 GLU CB C 13 30.32 0.1 . 1 . . . . . . . . 5601 1 666 . 1 1 53 53 GLU CG C 13 35.75 0.1 . 1 . . . . . . . . 5601 1 667 . 1 1 53 53 GLU CD C 13 184.12 0.1 . 1 . . . . . . . . 5601 1 668 . 1 1 53 53 GLU N N 15 123.98 0.05 . 1 . . . . . . . . 5601 1 669 . 1 1 54 54 ASP H H 1 7.91 0.01 . 1 . . . . . . . . 5601 1 670 . 1 1 54 54 ASP HA H 1 4.29 0.01 . 1 . . . . . . . . 5601 1 671 . 1 1 54 54 ASP HB2 H 1 2.59 0.01 . 2 . . . . . . . . 5601 1 672 . 1 1 54 54 ASP HB3 H 1 2.49 0.01 . 2 . . . . . . . . 5601 1 673 . 1 1 54 54 ASP C C 13 180.85 0.05 . 1 . . . . . . . . 5601 1 674 . 1 1 54 54 ASP CA C 13 55.30 0.1 . 1 . . . . . . . . 5601 1 675 . 1 1 54 54 ASP CB C 13 41.71 0.1 . 1 . . . . . . . . 5601 1 676 . 1 1 54 54 ASP CG C 13 181.38 0.1 . 1 . . . . . . . . 5601 1 677 . 1 1 54 54 ASP N N 15 127.20 0.05 . 1 . . . . . . . . 5601 1 stop_ save_ save_MetPfRdZn_cs _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode MetPfRdZn_cs _Assigned_chem_shift_list.Entry_ID 5601 _Assigned_chem_shift_list.ID 2 _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 $sample_1 . 5601 2 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 . 3 2 2 2 ALA H H 1 8.92 . . 1 . . . . . . . . 5601 2 2 . 3 2 2 2 ALA HA H 1 4.64 . . 1 . . . . . . . . 5601 2 3 . 3 2 2 2 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 5601 2 4 . 3 2 2 2 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 5601 2 5 . 3 2 2 2 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 5601 2 6 . 3 2 2 2 ALA C C 13 175.84 . . 1 . . . . . . . . 5601 2 7 . 3 2 2 2 ALA CA C 13 51.38 . . 5 . . . . . . . . 5601 2 8 . 3 2 2 2 ALA CB C 13 21.74 . . 5 . . . . . . . . 5601 2 9 . 3 2 2 2 ALA N N 15 125.82 . . 1 . . . . . . . . 5601 2 10 . 3 2 3 3 LYS H H 1 8.3 . . 5 . . . . . . . . 5601 2 11 . 3 2 3 3 LYS HA H 1 5.47 . . 5 . . . . . . . . 5601 2 12 . 3 2 3 3 LYS HB2 H 1 1.63 . . 5 . . . . . . . . 5601 2 13 . 3 2 3 3 LYS C C 13 174.69 . . 5 . . . . . . . . 5601 2 14 . 3 2 3 3 LYS CA C 13 54.61 . . 5 . . . . . . . . 5601 2 15 . 3 2 3 3 LYS CB C 13 35.93 . . 5 . . . . . . . . 5601 2 16 . 3 2 3 3 LYS N N 15 118.71 . . 5 . . . . . . . . 5601 2 17 . 3 2 4 4 TRP H H 1 9.51 . . 5 . . . . . . . . 5601 2 18 . 3 2 4 4 TRP HA H 1 4.98 . . 5 . . . . . . . . 5601 2 19 . 3 2 4 4 TRP HE1 H 1 9.95 . . 5 . . . . . . . . 5601 2 20 . 3 2 4 4 TRP C C 13 173.90 . . 1 . . . . . . . . 5601 2 21 . 3 2 4 4 TRP CA C 13 55.16 . . 1 . . . . . . . . 5601 2 22 . 3 2 4 4 TRP CB C 13 31.55 . . 1 . . . . . . . . 5601 2 23 . 3 2 4 4 TRP N N 15 124.22 . . 5 . . . . . . . . 5601 2 24 . 3 2 4 4 TRP NE1 N 15 129.2 . . 5 . . . . . . . . 5601 2 25 . 3 2 5 5 VAL H H 1 9.74 . . 1 . . . . . . . . 5601 2 26 . 3 2 5 5 VAL C C 13 172.81 . . 1 . . . . . . . . 5601 2 27 . 3 2 5 5 VAL CA C 13 58.12 . . 1 . . . . . . . . 5601 2 28 . 3 2 5 5 VAL CB C 13 35.48 . . 1 . . . . . . . . 5601 2 29 . 3 2 5 5 VAL N N 15 123.28 . . 1 . . . . . . . . 5601 2 30 . 3 2 6 6 CYS H H 1 9.23 . . 1 . . . . . . . . 5601 2 31 . 3 2 6 6 CYS C C 13 178.85 . . 1 . . . . . . . . 5601 2 32 . 3 2 6 6 CYS CA C 13 59.24 . . 1 . . . . . . . . 5601 2 33 . 3 2 6 6 CYS CB C 13 30.39 . . 1 . . . . . . . . 5601 2 34 . 3 2 6 6 CYS N N 15 131.23 . . 1 . . . . . . . . 5601 2 35 . 3 2 7 7 LYS H H 1 9.07 . . 1 . . . . . . . . 5601 2 36 . 3 2 7 7 LYS C C 13 176.43 . . 1 . . . . . . . . 5601 2 37 . 3 2 7 7 LYS CA C 13 58.43 . . 1 . . . . . . . . 5601 2 38 . 3 2 7 7 LYS CB C 13 31.53 . . 1 . . . . . . . . 5601 2 39 . 3 2 7 7 LYS N N 15 131.28 . . 1 . . . . . . . . 5601 2 40 . 3 2 8 8 ILE H H 1 9.08 . . 1 . . . . . . . . 5601 2 41 . 3 2 8 8 ILE C C 13 178.36 . . 1 . . . . . . . . 5601 2 42 . 3 2 8 8 ILE CA C 13 61.75 . . 1 . . . . . . . . 5601 2 43 . 3 2 8 8 ILE CB C 13 34.84 . . 1 . . . . . . . . 5601 2 44 . 3 2 8 8 ILE N N 15 122.14 . . 1 . . . . . . . . 5601 2 45 . 3 2 9 9 CYS H H 1 9.32 . . 1 . . . . . . . . 5601 2 46 . 3 2 9 9 CYS C C 13 177.64 . . 1 . . . . . . . . 5601 2 47 . 3 2 9 9 CYS CA C 13 58.44 . . 1 . . . . . . . . 5601 2 48 . 3 2 9 9 CYS CB C 13 33.17 . . 1 . . . . . . . . 5601 2 49 . 3 2 9 9 CYS N N 15 122.15 . . 1 . . . . . . . . 5601 2 50 . 3 2 10 10 GLY H H 1 8.04 . . 1 . . . . . . . . 5601 2 51 . 3 2 10 10 GLY C C 13 173.99 . . 1 . . . . . . . . 5601 2 52 . 3 2 10 10 GLY CA C 13 45.33 . . 1 . . . . . . . . 5601 2 53 . 3 2 10 10 GLY N N 15 113.6 . . 1 . . . . . . . . 5601 2 54 . 3 2 11 11 TYR H H 1 9.38 . . 1 . . . . . . . . 5601 2 55 . 3 2 11 11 TYR C C 13 173.08 . . 1 . . . . . . . . 5601 2 56 . 3 2 11 11 TYR CA C 13 59.81 . . 1 . . . . . . . . 5601 2 57 . 3 2 11 11 TYR CB C 13 39.64 . . 1 . . . . . . . . 5601 2 58 . 3 2 11 11 TYR N N 15 128.36 . . 1 . . . . . . . . 5601 2 59 . 3 2 12 12 ILE H H 1 7.03 . . 1 . . . . . . . . 5601 2 60 . 3 2 12 12 ILE HA H 1 4.76 . . 1 . . . . . . . . 5601 2 61 . 3 2 12 12 ILE HB H 1 1.46 . . 1 . . . . . . . . 5601 2 62 . 3 2 12 12 ILE HG21 H 1 0.65 . . 1 . . . . . . . . 5601 2 63 . 3 2 12 12 ILE HG22 H 1 0.65 . . 1 . . . . . . . . 5601 2 64 . 3 2 12 12 ILE HG23 H 1 0.65 . . 1 . . . . . . . . 5601 2 65 . 3 2 12 12 ILE C C 13 175.11 . . 1 . . . . . . . . 5601 2 66 . 3 2 12 12 ILE CA C 13 58.63 . . 1 . . . . . . . . 5601 2 67 . 3 2 12 12 ILE CB C 13 38.78 . . 1 . . . . . . . . 5601 2 68 . 3 2 12 12 ILE N N 15 126.19 . . 1 . . . . . . . . 5601 2 69 . 3 2 13 13 TYR H H 1 9.71 . . 5 . . . . . . . . 5601 2 70 . 3 2 13 13 TYR CA C 13 57.34 . . 1 . . . . . . . . 5601 2 71 . 3 2 13 13 TYR CB C 13 38.67 . . 1 . . . . . . . . 5601 2 72 . 3 2 13 13 TYR N N 15 127.85 . . 5 . . . . . . . . 5601 2 73 . 3 2 14 14 ASP H H 1 8.58 . . 1 . . . . . . . . 5601 2 74 . 3 2 14 14 ASP C C 13 176.79 . . 5 . . . . . . . . 5601 2 75 . 3 2 14 14 ASP CA C 13 51.05 . . 5 . . . . . . . . 5601 2 76 . 3 2 14 14 ASP CB C 13 41.96 . . 5 . . . . . . . . 5601 2 77 . 3 2 14 14 ASP N N 15 129.92 . . 1 . . . . . . . . 5601 2 78 . 3 2 15 15 GLU H H 1 8.24 . . 5 . . . . . . . . 5601 2 79 . 3 2 15 15 GLU C C 13 177.73 . . 1 . . . . . . . . 5601 2 80 . 3 2 15 15 GLU CA C 13 58.13 . . 5 . . . . . . . . 5601 2 81 . 3 2 15 15 GLU CB C 13 30.38 . . 5 . . . . . . . . 5601 2 82 . 3 2 15 15 GLU N N 15 124.68 . . 5 . . . . . . . . 5601 2 83 . 3 2 16 16 ASP H H 1 8 . . 1 . . . . . . . . 5601 2 84 . 3 2 16 16 ASP C C 13 177.23 . . 5 . . . . . . . . 5601 2 85 . 3 2 16 16 ASP CA C 13 56.33 . . 5 . . . . . . . . 5601 2 86 . 3 2 16 16 ASP CB C 13 40.02 . . 5 . . . . . . . . 5601 2 87 . 3 2 16 16 ASP N N 15 114.14 . . 1 . . . . . . . . 5601 2 88 . 3 2 17 17 ALA H H 1 7.29 . . 5 . . . . . . . . 5601 2 89 . 3 2 17 17 ALA HA H 1 4.34 . . 5 . . . . . . . . 5601 2 90 . 3 2 17 17 ALA HB1 H 1 1.48 . . 5 . . . . . . . . 5601 2 91 . 3 2 17 17 ALA HB2 H 1 1.48 . . 5 . . . . . . . . 5601 2 92 . 3 2 17 17 ALA HB3 H 1 1.48 . . 5 . . . . . . . . 5601 2 93 . 3 2 17 17 ALA C C 13 179.93 . . 5 . . . . . . . . 5601 2 94 . 3 2 17 17 ALA CA C 13 52.01 . . 5 . . . . . . . . 5601 2 95 . 3 2 17 17 ALA CB C 13 19.76 . . 5 . . . . . . . . 5601 2 96 . 3 2 17 17 ALA N N 15 120.46 . . 5 . . . . . . . . 5601 2 97 . 3 2 18 18 GLY H H 1 8.12 . . 5 . . . . . . . . 5601 2 98 . 3 2 18 18 GLY HA2 H 1 3.98 . . 2 . . . . . . . . 5601 2 99 . 3 2 18 18 GLY HA3 H 1 3.58 . . 2 . . . . . . . . 5601 2 100 . 3 2 18 18 GLY C C 13 173.27 . . 1 . . . . . . . . 5601 2 101 . 3 2 18 18 GLY CA C 13 44.36 . . 1 . . . . . . . . 5601 2 102 . 3 2 18 18 GLY N N 15 103.8 . . 5 . . . . . . . . 5601 2 103 . 3 2 19 19 ASP H H 1 8.26 . . 1 . . . . . . . . 5601 2 104 . 3 2 19 19 ASP HA H 1 5.16 . . 1 . . . . . . . . 5601 2 105 . 3 2 19 19 ASP HB3 H 1 2.98 . . 2 . . . . . . . . 5601 2 106 . 3 2 19 19 ASP CA C 13 52.24 . . 1 . . . . . . . . 5601 2 107 . 3 2 19 19 ASP CB C 13 40.14 . . 1 . . . . . . . . 5601 2 108 . 3 2 19 19 ASP N N 15 116.85 . . 1 . . . . . . . . 5601 2 109 . 3 2 20 20 PRO C C 13 180.06 . . 1 . . . . . . . . 5601 2 110 . 3 2 20 20 PRO CA C 13 64.99 . . 1 . . . . . . . . 5601 2 111 . 3 2 20 20 PRO CB C 13 31.53 . . 1 . . . . . . . . 5601 2 112 . 3 2 21 21 ASP H H 1 9.21 . . 1 . . . . . . . . 5601 2 113 . 3 2 21 21 ASP C C 13 177.04 . . 1 . . . . . . . . 5601 2 114 . 3 2 21 21 ASP CA C 13 56.48 . . 1 . . . . . . . . 5601 2 115 . 3 2 21 21 ASP CB C 13 39.60 . . 1 . . . . . . . . 5601 2 116 . 3 2 21 21 ASP N N 15 120.46 . . 1 . . . . . . . . 5601 2 117 . 3 2 22 22 ASN H H 1 7.67 . . 1 . . . . . . . . 5601 2 118 . 3 2 22 22 ASN HD21 H 1 9.36 . . 2 . . . . . . . . 5601 2 119 . 3 2 22 22 ASN HD22 H 1 6.98 . . 2 . . . . . . . . 5601 2 120 . 3 2 22 22 ASN C C 13 175.19 . . 1 . . . . . . . . 5601 2 121 . 3 2 22 22 ASN CA C 13 52.03 . . 1 . . . . . . . . 5601 2 122 . 3 2 22 22 ASN CB C 13 38.87 . . 1 . . . . . . . . 5601 2 123 . 3 2 22 22 ASN N N 15 114.94 . . 1 . . . . . . . . 5601 2 124 . 3 2 22 22 ASN ND2 N 15 119.63 . . 1 . . . . . . . . 5601 2 125 . 3 2 23 23 GLY H H 1 7.76 . . 1 . . . . . . . . 5601 2 126 . 3 2 23 23 GLY C C 13 173.80 . . 1 . . . . . . . . 5601 2 127 . 3 2 23 23 GLY CA C 13 45.57 . . 1 . . . . . . . . 5601 2 128 . 3 2 23 23 GLY N N 15 106.03 . . 1 . . . . . . . . 5601 2 129 . 3 2 24 24 ILE H H 1 7.60 . . 1 . . . . . . . . 5601 2 130 . 3 2 24 24 ILE C C 13 176.47 . . 1 . . . . . . . . 5601 2 131 . 3 2 24 24 ILE CA C 13 57.37 . . 1 . . . . . . . . 5601 2 132 . 3 2 24 24 ILE CB C 13 35.46 . . 1 . . . . . . . . 5601 2 133 . 3 2 24 24 ILE N N 15 121.84 . . 1 . . . . . . . . 5601 2 134 . 3 2 25 25 SER H H 1 8.65 . . 1 . . . . . . . . 5601 2 135 . 3 2 25 25 SER CA C 13 57.27 . . 1 . . . . . . . . 5601 2 136 . 3 2 25 25 SER CB C 13 61.71 . . 1 . . . . . . . . 5601 2 137 . 3 2 25 25 SER N N 15 125.04 . . 1 . . . . . . . . 5601 2 138 . 3 2 26 26 PRO C C 13 176.69 . . 1 . . . . . . . . 5601 2 139 . 3 2 26 26 PRO CA C 13 63.79 . . 1 . . . . . . . . 5601 2 140 . 3 2 26 26 PRO CB C 13 31.20 . . 1 . . . . . . . . 5601 2 141 . 3 2 27 27 GLY H H 1 8.22 . . 1 . . . . . . . . 5601 2 142 . 3 2 27 27 GLY C C 13 175 . . 5 . . . . . . . . 5601 2 143 . 3 2 27 27 GLY CA C 13 44.8 . . 5 . . . . . . . . 5601 2 144 . 3 2 27 27 GLY N N 15 113.79 . . 1 . . . . . . . . 5601 2 145 . 3 2 28 28 THR H H 1 7.25 . . 5 . . . . . . . . 5601 2 146 . 3 2 28 28 THR HB H 1 3.93 . . 5 . . . . . . . . 5601 2 147 . 3 2 28 28 THR C C 13 174.48 . . 1 . . . . . . . . 5601 2 148 . 3 2 28 28 THR CA C 13 63.21 . . 5 . . . . . . . . 5601 2 149 . 3 2 28 28 THR CB C 13 67.81 . . 5 . . . . . . . . 5601 2 150 . 3 2 28 28 THR N N 15 117.54 . . 5 . . . . . . . . 5601 2 151 . 3 2 29 29 LYS H H 1 8.65 . . 5 . . . . . . . . 5601 2 152 . 3 2 29 29 LYS HA H 1 4.22 . . 5 . . . . . . . . 5601 2 153 . 3 2 29 29 LYS HG2 H 1 1.41 . . 2 . . . . . . . . 5601 2 154 . 3 2 29 29 LYS C C 13 177.2 . . 5 . . . . . . . . 5601 2 155 . 3 2 29 29 LYS CA C 13 55.53 . . 5 . . . . . . . . 5601 2 156 . 3 2 29 29 LYS CB C 13 31.61 . . 5 . . . . . . . . 5601 2 157 . 3 2 29 29 LYS N N 15 130.03 . . 1 . . . . . . . . 5601 2 158 . 3 2 30 30 PHE H H 1 10.01 . . 5 . . . . . . . . 5601 2 159 . 3 2 30 30 PHE C C 13 178.78 . . 5 . . . . . . . . 5601 2 160 . 3 2 30 30 PHE CA C 13 60.74 . . 5 . . . . . . . . 5601 2 161 . 3 2 30 30 PHE CB C 13 37.91 . . 5 . . . . . . . . 5601 2 162 . 3 2 30 30 PHE N N 15 126.02 . . 5 . . . . . . . . 5601 2 163 . 3 2 31 31 GLU H H 1 9.59 . . 5 . . . . . . . . 5601 2 164 . 3 2 31 31 GLU C C 13 176.82 . . 1 . . . . . . . . 5601 2 165 . 3 2 31 31 GLU CA C 13 58.44 . . 5 . . . . . . . . 5601 2 166 . 3 2 31 31 GLU CB C 13 28.23 . . 5 . . . . . . . . 5601 2 167 . 3 2 31 31 GLU N N 15 114.98 . . 5 . . . . . . . . 5601 2 168 . 3 2 32 32 GLU H H 1 7.41 . . 1 . . . . . . . . 5601 2 169 . 3 2 32 32 GLU C C 13 176.76 . . 1 . . . . . . . . 5601 2 170 . 3 2 32 32 GLU CA C 13 54.69 . . 1 . . . . . . . . 5601 2 171 . 3 2 32 32 GLU CB C 13 29.40 . . 1 . . . . . . . . 5601 2 172 . 3 2 32 32 GLU N N 15 116.37 . . 1 . . . . . . . . 5601 2 173 . 3 2 33 33 LEU H H 1 6.82 . . 1 . . . . . . . . 5601 2 174 . 3 2 33 33 LEU CA C 13 52.85 . . 1 . . . . . . . . 5601 2 175 . 3 2 33 33 LEU CB C 13 39.29 . . 1 . . . . . . . . 5601 2 176 . 3 2 33 33 LEU N N 15 122.86 . . 1 . . . . . . . . 5601 2 177 . 3 2 34 34 PRO C C 13 177.03 . . 1 . . . . . . . . 5601 2 178 . 3 2 34 34 PRO CA C 13 62.12 . . 1 . . . . . . . . 5601 2 179 . 3 2 34 34 PRO CB C 13 32.02 . . 1 . . . . . . . . 5601 2 180 . 3 2 35 35 ASP H H 1 8.71 . . 1 . . . . . . . . 5601 2 181 . 3 2 35 35 ASP C C 13 176.47 . . 1 . . . . . . . . 5601 2 182 . 3 2 35 35 ASP CA C 13 56.42 . . 1 . . . . . . . . 5601 2 183 . 3 2 35 35 ASP CB C 13 39.93 . . 1 . . . . . . . . 5601 2 184 . 3 2 35 35 ASP N N 15 120.66 . . 1 . . . . . . . . 5601 2 185 . 3 2 36 36 ASP H H 1 8.18 . . 1 . . . . . . . . 5601 2 186 . 3 2 36 36 ASP C C 13 175.57 . . 1 . . . . . . . . 5601 2 187 . 3 2 36 36 ASP CA C 13 51.96 . . 1 . . . . . . . . 5601 2 188 . 3 2 36 36 ASP CB C 13 39.09 . . 1 . . . . . . . . 5601 2 189 . 3 2 36 36 ASP N N 15 114.26 . . 1 . . . . . . . . 5601 2 190 . 3 2 37 37 TRP H H 1 7.61 . . 1 . . . . . . . . 5601 2 191 . 3 2 37 37 TRP HE1 H 1 10.6 . . 1 . . . . . . . . 5601 2 192 . 3 2 37 37 TRP C C 13 174.90 . . 1 . . . . . . . . 5601 2 193 . 3 2 37 37 TRP CA C 13 59.71 . . 1 . . . . . . . . 5601 2 194 . 3 2 37 37 TRP CB C 13 29.22 . . 1 . . . . . . . . 5601 2 195 . 3 2 37 37 TRP N N 15 123.42 . . 1 . . . . . . . . 5601 2 196 . 3 2 37 37 TRP NE1 N 15 129.74 . . 1 . . . . . . . . 5601 2 197 . 3 2 38 38 VAL H H 1 6.17 . . 1 . . . . . . . . 5601 2 198 . 3 2 38 38 VAL C C 13 172.11 . . 1 . . . . . . . . 5601 2 199 . 3 2 38 38 VAL CA C 13 56.60 . . 1 . . . . . . . . 5601 2 200 . 3 2 38 38 VAL CB C 13 34.74 . . 1 . . . . . . . . 5601 2 201 . 3 2 38 38 VAL N N 15 117.29 . . 1 . . . . . . . . 5601 2 202 . 3 2 39 39 CYS H H 1 8.97 . . 1 . . . . . . . . 5601 2 203 . 3 2 39 39 CYS CA C 13 56.69 . . 1 . . . . . . . . 5601 2 204 . 3 2 39 39 CYS CB C 13 30.75 . . 1 . . . . . . . . 5601 2 205 . 3 2 39 39 CYS N N 15 121.69 . . 1 . . . . . . . . 5601 2 206 . 3 2 40 40 PRO C C 13 176.18 . . 1 . . . . . . . . 5601 2 207 . 3 2 40 40 PRO CA C 13 63.07 . . 1 . . . . . . . . 5601 2 208 . 3 2 40 40 PRO CB C 13 31.66 . . 1 . . . . . . . . 5601 2 209 . 3 2 41 41 ILE H H 1 8.72 . . 1 . . . . . . . . 5601 2 210 . 3 2 41 41 ILE C C 13 178.12 . . 1 . . . . . . . . 5601 2 211 . 3 2 41 41 ILE CA C 13 60.47 . . 1 . . . . . . . . 5601 2 212 . 3 2 41 41 ILE CB C 13 34.89 . . 1 . . . . . . . . 5601 2 213 . 3 2 41 41 ILE N N 15 122.03 . . 1 . . . . . . . . 5601 2 214 . 3 2 42 42 CYS H H 1 8.83 . . 1 . . . . . . . . 5601 2 215 . 3 2 42 42 CYS C C 13 177.64 . . 1 . . . . . . . . 5601 2 216 . 3 2 42 42 CYS CA C 13 58.42 . . 1 . . . . . . . . 5601 2 217 . 3 2 42 42 CYS CB C 13 32.53 . . 1 . . . . . . . . 5601 2 218 . 3 2 42 42 CYS N N 15 121.29 . . 1 . . . . . . . . 5601 2 219 . 3 2 43 43 GLY H H 1 7.89 . . 1 . . . . . . . . 5601 2 220 . 3 2 43 43 GLY C C 13 173.26 . . 1 . . . . . . . . 5601 2 221 . 3 2 43 43 GLY CA C 13 45.38 . . 1 . . . . . . . . 5601 2 222 . 3 2 43 43 GLY N N 15 112.97 . . 1 . . . . . . . . 5601 2 223 . 3 2 44 44 ALA H H 1 9.14 . . 1 . . . . . . . . 5601 2 224 . 3 2 44 44 ALA CA C 13 50.75 . . 1 . . . . . . . . 5601 2 225 . 3 2 44 44 ALA CB C 13 19.03 . . 1 . . . . . . . . 5601 2 226 . 3 2 44 44 ALA N N 15 128.76 . . 1 . . . . . . . . 5601 2 227 . 3 2 45 45 PRO C C 13 177.12 . . 5 . . . . . . . . 5601 2 228 . 3 2 45 45 PRO CA C 13 61.48 . . 1 . . . . . . . . 5601 2 229 . 3 2 45 45 PRO CB C 13 32.31 . . 1 . . . . . . . . 5601 2 230 . 3 2 46 46 LYS H H 1 8.45 . . 5 . . . . . . . . 5601 2 231 . 3 2 46 46 LYS C C 13 178.27 . . 1 . . . . . . . . 5601 2 232 . 3 2 46 46 LYS CA C 13 60.01 . . 5 . . . . . . . . 5601 2 233 . 3 2 46 46 LYS CB C 13 32.31 . . 5 . . . . . . . . 5601 2 234 . 3 2 46 46 LYS N N 15 117.88 . . 5 . . . . . . . . 5601 2 235 . 3 2 47 47 SER H H 1 7.91 . . 1 . . . . . . . . 5601 2 236 . 3 2 47 47 SER C C 13 175.85 . . 1 . . . . . . . . 5601 2 237 . 3 2 47 47 SER CA C 13 59.66 . . 1 . . . . . . . . 5601 2 238 . 3 2 47 47 SER CB C 13 61.81 . . 1 . . . . . . . . 5601 2 239 . 3 2 47 47 SER N N 15 110.12 . . 1 . . . . . . . . 5601 2 240 . 3 2 48 48 GLU H H 1 8.42 . . 1 . . . . . . . . 5601 2 241 . 3 2 48 48 GLU HA H 1 4.76 . . 1 . . . . . . . . 5601 2 242 . 3 2 48 48 GLU HB2 H 1 2.58 . . 2 . . . . . . . . 5601 2 243 . 3 2 48 48 GLU HB3 H 1 2.00 . . 2 . . . . . . . . 5601 2 244 . 3 2 48 48 GLU C C 13 173.75 . . 1 . . . . . . . . 5601 2 245 . 3 2 48 48 GLU CA C 13 54.73 . . 1 . . . . . . . . 5601 2 246 . 3 2 48 48 GLU CB C 13 27.67 . . 1 . . . . . . . . 5601 2 247 . 3 2 48 48 GLU N N 15 121.31 . . 1 . . . . . . . . 5601 2 248 . 3 2 49 49 PHE H H 1 7.75 . . 1 . . . . . . . . 5601 2 249 . 3 2 49 49 PHE C C 13 177.09 . . 1 . . . . . . . . 5601 2 250 . 3 2 49 49 PHE CA C 13 56.21 . . 1 . . . . . . . . 5601 2 251 . 3 2 49 49 PHE CB C 13 42.34 . . 1 . . . . . . . . 5601 2 252 . 3 2 49 49 PHE N N 15 118.80 . . 1 . . . . . . . . 5601 2 253 . 3 2 50 50 GLU H H 1 9.09 . . 1 . . . . . . . . 5601 2 254 . 3 2 50 50 GLU C C 13 174.10 . . 1 . . . . . . . . 5601 2 255 . 3 2 50 50 GLU CA C 13 53.36 . . 1 . . . . . . . . 5601 2 256 . 3 2 50 50 GLU CB C 13 33.27 . . 1 . . . . . . . . 5601 2 257 . 3 2 50 50 GLU N N 15 120.12 . . 1 . . . . . . . . 5601 2 258 . 3 2 51 51 LYS H H 1 8.3 . . 5 . . . . . . . . 5601 2 259 . 3 2 51 51 LYS C C 13 176.65 . . 1 . . . . . . . . 5601 2 260 . 3 2 51 51 LYS CA C 13 56.8 . . 1 . . . . . . . . 5601 2 261 . 3 2 51 51 LYS CB C 13 30.87 . . 1 . . . . . . . . 5601 2 262 . 3 2 51 51 LYS N N 15 127.34 . . 5 . . . . . . . . 5601 2 263 . 3 2 52 52 LEU H H 1 8.636 . . 5 . . . . . . . . 5601 2 264 . 3 2 52 52 LEU C C 13 176.71 . . 5 . . . . . . . . 5601 2 265 . 3 2 52 52 LEU CA C 13 54.55 . . 5 . . . . . . . . 5601 2 266 . 3 2 52 52 LEU CB C 13 42.41 . . 5 . . . . . . . . 5601 2 267 . 3 2 52 52 LEU N N 15 128.92 . . 5 . . . . . . . . 5601 2 268 . 3 2 53 53 GLU H H 1 8.15 . . 5 . . . . . . . . 5601 2 269 . 3 2 53 53 GLU HA H 1 4.29 . . 1 . . . . . . . . 5601 2 270 . 3 2 53 53 GLU HB2 H 1 2.12 . . 2 . . . . . . . . 5601 2 271 . 3 2 53 53 GLU HB3 H 1 1.82 . . 5 . . . . . . . . 5601 2 272 . 3 2 53 53 GLU C C 13 174.78 . . 5 . . . . . . . . 5601 2 273 . 3 2 53 53 GLU CA C 13 55.57 . . 5 . . . . . . . . 5601 2 274 . 3 2 53 53 GLU CB C 13 30.72 . . 5 . . . . . . . . 5601 2 275 . 3 2 53 53 GLU N N 15 121.99 . . 5 . . . . . . . . 5601 2 276 . 3 2 54 54 ASP H H 1 7.92 . . 5 . . . . . . . . 5601 2 277 . 3 2 54 54 ASP HA H 1 4.29 . . 5 . . . . . . . . 5601 2 278 . 3 2 54 54 ASP HB2 H 1 2.627 . . 5 . . . . . . . . 5601 2 279 . 3 2 54 54 ASP CA C 13 55.62 . . 5 . . . . . . . . 5601 2 280 . 3 2 54 54 ASP CB C 13 42.01 . . 5 . . . . . . . . 5601 2 281 . 3 2 54 54 ASP N N 15 126.99 . . 5 . . . . . . . . 5601 2 stop_ save_ save_WT-PfRdZn_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode WT-PfRdZn_shift _Assigned_chem_shift_list.Entry_ID 5601 _Assigned_chem_shift_list.ID 3 _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 $sample_1 . 5601 3 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 . 5 3 1 1 ALA H H 1 8.92 . . 1 . . . . 2 . . . 5601 3 2 . 5 3 1 1 ALA HA H 1 4.64 . . 1 . . . . 2 . . . 5601 3 3 . 5 3 1 1 ALA HB1 H 1 1.46 . . 1 . . . . 2 . . . 5601 3 4 . 5 3 1 1 ALA HB2 H 1 1.46 . . 1 . . . . 2 . . . 5601 3 5 . 5 3 1 1 ALA HB3 H 1 1.46 . . 1 . . . . 2 . . . 5601 3 6 . 5 3 1 1 ALA C C 13 175.84 . . 1 . . . . 2 . . . 5601 3 7 . 5 3 1 1 ALA CA C 13 51.13 . . 5 . . . . 2 . . . 5601 3 8 . 5 3 1 1 ALA CB C 13 19.94 . . 5 . . . . 2 . . . 5601 3 9 . 5 3 1 1 ALA N N 15 125.82 . . 1 . . . . 2 . . . 5601 3 10 . 5 3 2 2 LYS H H 1 8.67 . . 5 . . . . 3 . . . 5601 3 11 . 5 3 2 2 LYS HA H 1 5.58 . . 5 . . . . 3 . . . 5601 3 12 . 5 3 2 2 LYS HB2 H 1 1.54 . . 5 . . . . 3 . . . 5601 3 13 . 5 3 2 2 LYS C C 13 174.46 . . 5 . . . . 3 . . . 5601 3 14 . 5 3 2 2 LYS CA C 13 54.46 . . 5 . . . . 3 . . . 5601 3 15 . 5 3 2 2 LYS CB C 13 35.81 . . 5 . . . . 3 . . . 5601 3 16 . 5 3 2 2 LYS N N 15 117.83 . . 5 . . . . 3 . . . 5601 3 17 . 5 3 3 3 TRP H H 1 9.42 . . 5 . . . . 4 . . . 5601 3 18 . 5 3 3 3 TRP HA H 1 4.98 . . 5 . . . . 4 . . . 5601 3 19 . 5 3 3 3 TRP HE1 H 1 9.74 . . 5 . . . . 4 . . . 5601 3 20 . 5 3 3 3 TRP C C 13 173.90 . . 1 . . . . 4 . . . 5601 3 21 . 5 3 3 3 TRP CA C 13 55.16 . . 1 . . . . 4 . . . 5601 3 22 . 5 3 3 3 TRP CB C 13 31.55 . . 1 . . . . 4 . . . 5601 3 23 . 5 3 3 3 TRP N N 15 123.55 . . 5 . . . . 4 . . . 5601 3 24 . 5 3 3 3 TRP NE1 N 15 130.68 . . 5 . . . . 4 . . . 5601 3 25 . 5 3 4 4 VAL H H 1 9.74 . . 1 . . . . 5 . . . 5601 3 26 . 5 3 4 4 VAL C C 13 172.81 . . 1 . . . . 5 . . . 5601 3 27 . 5 3 4 4 VAL CA C 13 58.12 . . 1 . . . . 5 . . . 5601 3 28 . 5 3 4 4 VAL CB C 13 35.48 . . 1 . . . . 5 . . . 5601 3 29 . 5 3 4 4 VAL N N 15 123.28 . . 1 . . . . 5 . . . 5601 3 30 . 5 3 5 5 CYS H H 1 9.23 . . 1 . . . . 6 . . . 5601 3 31 . 5 3 5 5 CYS C C 13 178.85 . . 1 . . . . 6 . . . 5601 3 32 . 5 3 5 5 CYS CA C 13 59.24 . . 1 . . . . 6 . . . 5601 3 33 . 5 3 5 5 CYS CB C 13 30.39 . . 1 . . . . 6 . . . 5601 3 34 . 5 3 5 5 CYS N N 15 131.23 . . 1 . . . . 6 . . . 5601 3 35 . 5 3 6 6 LYS H H 1 9.07 . . 1 . . . . 7 . . . 5601 3 36 . 5 3 6 6 LYS C C 13 176.43 . . 1 . . . . 7 . . . 5601 3 37 . 5 3 6 6 LYS CA C 13 58.43 . . 1 . . . . 7 . . . 5601 3 38 . 5 3 6 6 LYS CB C 13 31.53 . . 1 . . . . 7 . . . 5601 3 39 . 5 3 6 6 LYS N N 15 131.28 . . 1 . . . . 7 . . . 5601 3 40 . 5 3 7 7 ILE H H 1 9.08 . . 1 . . . . 8 . . . 5601 3 41 . 5 3 7 7 ILE C C 13 178.36 . . 1 . . . . 8 . . . 5601 3 42 . 5 3 7 7 ILE CA C 13 61.75 . . 1 . . . . 8 . . . 5601 3 43 . 5 3 7 7 ILE CB C 13 34.84 . . 1 . . . . 8 . . . 5601 3 44 . 5 3 7 7 ILE N N 15 122.14 . . 1 . . . . 8 . . . 5601 3 45 . 5 3 8 8 CYS H H 1 9.32 . . 1 . . . . 9 . . . 5601 3 46 . 5 3 8 8 CYS C C 13 178.011 . . 1 . . . . 9 . . . 5601 3 47 . 5 3 8 8 CYS CA C 13 58.44 . . 1 . . . . 9 . . . 5601 3 48 . 5 3 8 8 CYS CB C 13 33.17 . . 1 . . . . 9 . . . 5601 3 49 . 5 3 8 8 CYS N N 15 122.15 . . 1 . . . . 9 . . . 5601 3 50 . 5 3 9 9 GLY H H 1 8.04 . . 1 . . . . 10 . . . 5601 3 51 . 5 3 9 9 GLY C C 13 173.99 . . 1 . . . . 10 . . . 5601 3 52 . 5 3 9 9 GLY CA C 13 45.33 . . 1 . . . . 10 . . . 5601 3 53 . 5 3 9 9 GLY N N 15 113.47 . . 1 . . . . 10 . . . 5601 3 54 . 5 3 10 10 TYR H H 1 9.38 . . 1 . . . . 11 . . . 5601 3 55 . 5 3 10 10 TYR C C 13 173.08 . . 1 . . . . 11 . . . 5601 3 56 . 5 3 10 10 TYR CA C 13 59.81 . . 1 . . . . 11 . . . 5601 3 57 . 5 3 10 10 TYR CB C 13 39.64 . . 1 . . . . 11 . . . 5601 3 58 . 5 3 10 10 TYR N N 15 128.36 . . 1 . . . . 11 . . . 5601 3 59 . 5 3 11 11 ILE H H 1 7.03 . . 1 . . . . 12 . . . 5601 3 60 . 5 3 11 11 ILE HA H 1 4.76 . . 1 . . . . 12 . . . 5601 3 61 . 5 3 11 11 ILE HB H 1 1.46 . . 1 . . . . 12 . . . 5601 3 62 . 5 3 11 11 ILE HG21 H 1 0.65 . . 1 . . . . 12 . . . 5601 3 63 . 5 3 11 11 ILE HG22 H 1 0.65 . . 1 . . . . 12 . . . 5601 3 64 . 5 3 11 11 ILE HG23 H 1 0.65 . . 1 . . . . 12 . . . 5601 3 65 . 5 3 11 11 ILE C C 13 175.33 . . 1 . . . . 12 . . . 5601 3 66 . 5 3 11 11 ILE CA C 13 58.63 . . 1 . . . . 12 . . . 5601 3 67 . 5 3 11 11 ILE CB C 13 38.78 . . 1 . . . . 12 . . . 5601 3 68 . 5 3 11 11 ILE N N 15 126.19 . . 1 . . . . 12 . . . 5601 3 69 . 5 3 12 12 TYR H H 1 9.7 . . 5 . . . . 13 . . . 5601 3 70 . 5 3 12 12 TYR CA C 13 57.34 . . 1 . . . . 13 . . . 5601 3 71 . 5 3 12 12 TYR CB C 13 38.67 . . 1 . . . . 13 . . . 5601 3 72 . 5 3 12 12 TYR N N 15 127.38 . . 5 . . . . 13 . . . 5601 3 73 . 5 3 13 13 ASP H H 1 8.58 . . 1 . . . . 14 . . . 5601 3 74 . 5 3 13 13 ASP C C 13 176.47 . . 5 . . . . 14 . . . 5601 3 75 . 5 3 13 13 ASP CA C 13 50.97 . . 5 . . . . 14 . . . 5601 3 76 . 5 3 13 13 ASP CB C 13 41.75 . . 5 . . . . 14 . . . 5601 3 77 . 5 3 13 13 ASP N N 15 129.92 . . 1 . . . . 14 . . . 5601 3 78 . 5 3 14 14 GLU H H 1 8.42 . . 5 . . . . 15 . . . 5601 3 79 . 5 3 14 14 GLU C C 13 177.73 . . 1 . . . . 15 . . . 5601 3 80 . 5 3 14 14 GLU CA C 13 58.37 . . 5 . . . . 15 . . . 5601 3 81 . 5 3 14 14 GLU CB C 13 30.1 . . 5 . . . . 15 . . . 5601 3 82 . 5 3 14 14 GLU N N 15 124.46 . . 5 . . . . 15 . . . 5601 3 83 . 5 3 15 15 ASP H H 1 8 . . 1 . . . . 16 . . . 5601 3 84 . 5 3 15 15 ASP C C 13 177.59 . . 5 . . . . 16 . . . 5601 3 85 . 5 3 15 15 ASP CA C 13 56.80 . . 5 . . . . 16 . . . 5601 3 86 . 5 3 15 15 ASP CB C 13 40.55 . . 5 . . . . 16 . . . 5601 3 87 . 5 3 15 15 ASP N N 15 114.14 . . 1 . . . . 16 . . . 5601 3 88 . 5 3 16 16 ALA H H 1 7.22 . . 5 . . . . 17 . . . 5601 3 89 . 5 3 16 16 ALA HA H 1 4.29 . . 5 . . . . 17 . . . 5601 3 90 . 5 3 16 16 ALA HB1 H 1 1.47 . . 5 . . . . 17 . . . 5601 3 91 . 5 3 16 16 ALA HB2 H 1 1.47 . . 5 . . . . 17 . . . 5601 3 92 . 5 3 16 16 ALA HB3 H 1 1.47 . . 5 . . . . 17 . . . 5601 3 93 . 5 3 16 16 ALA C C 13 179.79 . . 5 . . . . 17 . . . 5601 3 94 . 5 3 16 16 ALA CA C 13 52.02 . . 5 . . . . 17 . . . 5601 3 95 . 5 3 16 16 ALA CB C 13 19.70 . . 5 . . . . 17 . . . 5601 3 96 . 5 3 16 16 ALA N N 15 120.14 . . 5 . . . . 17 . . . 5601 3 97 . 5 3 17 17 GLY H H 1 8.3 . . 5 . . . . 18 . . . 5601 3 98 . 5 3 17 17 GLY HA2 H 1 3.98 . . 2 . . . . 18 . . . 5601 3 99 . 5 3 17 17 GLY HA3 H 1 3.58 . . 2 . . . . 18 . . . 5601 3 100 . 5 3 17 17 GLY C C 13 173.27 . . 1 . . . . 18 . . . 5601 3 101 . 5 3 17 17 GLY CA C 13 44.36 . . 1 . . . . 18 . . . 5601 3 102 . 5 3 17 17 GLY N N 15 104.26 . . 5 . . . . 18 . . . 5601 3 103 . 5 3 18 18 ASP H H 1 8.26 . . 1 . . . . 19 . . . 5601 3 104 . 5 3 18 18 ASP HA H 1 5.16 . . 1 . . . . 19 . . . 5601 3 105 . 5 3 18 18 ASP HB3 H 1 2.98 . . 2 . . . . 19 . . . 5601 3 106 . 5 3 18 18 ASP CA C 13 52.24 . . 1 . . . . 19 . . . 5601 3 107 . 5 3 18 18 ASP CB C 13 40.14 . . 1 . . . . 19 . . . 5601 3 108 . 5 3 18 18 ASP N N 15 116.85 . . 1 . . . . 19 . . . 5601 3 109 . 5 3 19 19 PRO C C 13 180.06 . . 1 . . . . 20 . . . 5601 3 110 . 5 3 19 19 PRO CA C 13 64.99 . . 1 . . . . 20 . . . 5601 3 111 . 5 3 19 19 PRO CB C 13 31.53 . . 1 . . . . 20 . . . 5601 3 112 . 5 3 20 20 ASP H H 1 9.21 . . 1 . . . . 21 . . . 5601 3 113 . 5 3 20 20 ASP C C 13 177.04 . . 1 . . . . 21 . . . 5601 3 114 . 5 3 20 20 ASP CA C 13 56.48 . . 1 . . . . 21 . . . 5601 3 115 . 5 3 20 20 ASP CB C 13 39.60 . . 1 . . . . 21 . . . 5601 3 116 . 5 3 20 20 ASP N N 15 120.46 . . 1 . . . . 21 . . . 5601 3 117 . 5 3 21 21 ASN H H 1 7.67 . . 1 . . . . 22 . . . 5601 3 118 . 5 3 21 21 ASN HD21 H 1 9.36 . . 2 . . . . 22 . . . 5601 3 119 . 5 3 21 21 ASN HD22 H 1 6.98 . . 2 . . . . 22 . . . 5601 3 120 . 5 3 21 21 ASN C C 13 175.19 . . 1 . . . . 22 . . . 5601 3 121 . 5 3 21 21 ASN CA C 13 52.03 . . 1 . . . . 22 . . . 5601 3 122 . 5 3 21 21 ASN CB C 13 38.87 . . 1 . . . . 22 . . . 5601 3 123 . 5 3 21 21 ASN N N 15 114.94 . . 1 . . . . 22 . . . 5601 3 124 . 5 3 21 21 ASN ND2 N 15 119.63 . . 1 . . . . 22 . . . 5601 3 125 . 5 3 22 22 GLY H H 1 7.76 . . 1 . . . . 23 . . . 5601 3 126 . 5 3 22 22 GLY C C 13 173.80 . . 1 . . . . 23 . . . 5601 3 127 . 5 3 22 22 GLY CA C 13 45.57 . . 1 . . . . 23 . . . 5601 3 128 . 5 3 22 22 GLY N N 15 106.03 . . 1 . . . . 23 . . . 5601 3 129 . 5 3 23 23 ILE H H 1 7.60 . . 1 . . . . 24 . . . 5601 3 130 . 5 3 23 23 ILE C C 13 176.47 . . 1 . . . . 24 . . . 5601 3 131 . 5 3 23 23 ILE CA C 13 57.37 . . 1 . . . . 24 . . . 5601 3 132 . 5 3 23 23 ILE CB C 13 35.46 . . 1 . . . . 24 . . . 5601 3 133 . 5 3 23 23 ILE N N 15 121.84 . . 1 . . . . 24 . . . 5601 3 134 . 5 3 24 24 SER H H 1 8.65 . . 1 . . . . 25 . . . 5601 3 135 . 5 3 24 24 SER CA C 13 57.27 . . 1 . . . . 25 . . . 5601 3 136 . 5 3 24 24 SER CB C 13 61.71 . . 1 . . . . 25 . . . 5601 3 137 . 5 3 24 24 SER N N 15 125.04 . . 1 . . . . 25 . . . 5601 3 138 . 5 3 25 25 PRO C C 13 176.69 . . 1 . . . . 26 . . . 5601 3 139 . 5 3 25 25 PRO CA C 13 63.79 . . 1 . . . . 26 . . . 5601 3 140 . 5 3 25 25 PRO CB C 13 31.20 . . 1 . . . . 26 . . . 5601 3 141 . 5 3 26 26 GLY H H 1 8.22 . . 1 . . . . 27 . . . 5601 3 142 . 5 3 26 26 GLY C C 13 174.36 . . 5 . . . . 27 . . . 5601 3 143 . 5 3 26 26 GLY CA C 13 45.14 . . 5 . . . . 27 . . . 5601 3 144 . 5 3 26 26 GLY N N 15 113.79 . . 1 . . . . 27 . . . 5601 3 145 . 5 3 27 27 THR H H 1 7.1 . . 5 . . . . 28 . . . 5601 3 146 . 5 3 27 27 THR HB H 1 4.04 . . 5 . . . . 28 . . . 5601 3 147 . 5 3 27 27 THR C C 13 174.48 . . 1 . . . . 28 . . . 5601 3 148 . 5 3 27 27 THR CA C 13 62.52 . . 5 . . . . 28 . . . 5601 3 149 . 5 3 27 27 THR CB C 13 68.01 . . 5 . . . . 28 . . . 5601 3 150 . 5 3 27 27 THR N N 15 117.1 . . 5 . . . . 28 . . . 5601 3 151 . 5 3 28 28 LYS H H 1 8.76 . . 5 . . . . 29 . . . 5601 3 152 . 5 3 28 28 LYS HA H 1 4.27 . . 5 . . . . 29 . . . 5601 3 153 . 5 3 28 28 LYS HG2 H 1 1.41 . . 2 . . . . 29 . . . 5601 3 154 . 5 3 28 28 LYS C C 13 177.40 . . 5 . . . . 29 . . . 5601 3 155 . 5 3 28 28 LYS CA C 13 55.81 . . 5 . . . . 29 . . . 5601 3 156 . 5 3 28 28 LYS CB C 13 31.77 . . 5 . . . . 29 . . . 5601 3 157 . 5 3 28 28 LYS N N 15 130.03 . . 1 . . . . 29 . . . 5601 3 158 . 5 3 29 29 PHE H H 1 9.85 . . 5 . . . . 30 . . . 5601 3 159 . 5 3 29 29 PHE C C 13 178.77 . . 5 . . . . 30 . . . 5601 3 160 . 5 3 29 29 PHE CA C 13 60.65 . . 5 . . . . 30 . . . 5601 3 161 . 5 3 29 29 PHE CB C 13 37.95 . . 5 . . . . 30 . . . 5601 3 162 . 5 3 29 29 PHE N N 15 125.97 . . 5 . . . . 30 . . . 5601 3 163 . 5 3 30 30 GLU H H 1 9.39 . . 5 . . . . 31 . . . 5601 3 164 . 5 3 30 30 GLU C C 13 176.82 . . 1 . . . . 31 . . . 5601 3 165 . 5 3 30 30 GLU CA C 13 58.27 . . 5 . . . . 31 . . . 5601 3 166 . 5 3 30 30 GLU CB C 13 28.13 . . 5 . . . . 31 . . . 5601 3 167 . 5 3 30 30 GLU N N 15 114.68 . . 5 . . . . 31 . . . 5601 3 168 . 5 3 31 31 GLU H H 1 7.41 . . 1 . . . . 32 . . . 5601 3 169 . 5 3 31 31 GLU C C 13 176.76 . . 1 . . . . 32 . . . 5601 3 170 . 5 3 31 31 GLU CA C 13 54.69 . . 1 . . . . 32 . . . 5601 3 171 . 5 3 31 31 GLU CB C 13 29.40 . . 1 . . . . 32 . . . 5601 3 172 . 5 3 31 31 GLU N N 15 116.37 . . 1 . . . . 32 . . . 5601 3 173 . 5 3 32 32 LEU H H 1 6.82 . . 1 . . . . 33 . . . 5601 3 174 . 5 3 32 32 LEU CA C 13 52.85 . . 1 . . . . 33 . . . 5601 3 175 . 5 3 32 32 LEU CB C 13 39.29 . . 1 . . . . 33 . . . 5601 3 176 . 5 3 32 32 LEU N N 15 122.86 . . 1 . . . . 33 . . . 5601 3 177 . 5 3 33 33 PRO C C 13 177.03 . . 1 . . . . 34 . . . 5601 3 178 . 5 3 33 33 PRO CA C 13 62.12 . . 1 . . . . 34 . . . 5601 3 179 . 5 3 33 33 PRO CB C 13 32.02 . . 1 . . . . 34 . . . 5601 3 180 . 5 3 34 34 ASP H H 1 8.71 . . 1 . . . . 35 . . . 5601 3 181 . 5 3 34 34 ASP C C 13 176.47 . . 1 . . . . 35 . . . 5601 3 182 . 5 3 34 34 ASP CA C 13 56.42 . . 1 . . . . 35 . . . 5601 3 183 . 5 3 34 34 ASP CB C 13 39.93 . . 1 . . . . 35 . . . 5601 3 184 . 5 3 34 34 ASP N N 15 120.66 . . 1 . . . . 35 . . . 5601 3 185 . 5 3 35 35 ASP H H 1 8.18 . . 1 . . . . 36 . . . 5601 3 186 . 5 3 35 35 ASP C C 13 175.57 . . 1 . . . . 36 . . . 5601 3 187 . 5 3 35 35 ASP CA C 13 51.96 . . 1 . . . . 36 . . . 5601 3 188 . 5 3 35 35 ASP CB C 13 39.09 . . 1 . . . . 36 . . . 5601 3 189 . 5 3 35 35 ASP N N 15 114.26 . . 1 . . . . 36 . . . 5601 3 190 . 5 3 36 36 TRP H H 1 7.61 . . 1 . . . . 37 . . . 5601 3 191 . 5 3 36 36 TRP HE1 H 1 10.46 . . 1 . . . . 37 . . . 5601 3 192 . 5 3 36 36 TRP C C 13 174.90 . . 1 . . . . 37 . . . 5601 3 193 . 5 3 36 36 TRP CA C 13 59.71 . . 1 . . . . 37 . . . 5601 3 194 . 5 3 36 36 TRP CB C 13 29.22 . . 1 . . . . 37 . . . 5601 3 195 . 5 3 36 36 TRP N N 15 123.42 . . 1 . . . . 37 . . . 5601 3 196 . 5 3 36 36 TRP NE1 N 15 129.59 . . 1 . . . . 37 . . . 5601 3 197 . 5 3 37 37 VAL H H 1 6.17 . . 1 . . . . 38 . . . 5601 3 198 . 5 3 37 37 VAL C C 13 172.11 . . 1 . . . . 38 . . . 5601 3 199 . 5 3 37 37 VAL CA C 13 56.60 . . 1 . . . . 38 . . . 5601 3 200 . 5 3 37 37 VAL CB C 13 34.74 . . 1 . . . . 38 . . . 5601 3 201 . 5 3 37 37 VAL N N 15 117.29 . . 1 . . . . 38 . . . 5601 3 202 . 5 3 38 38 CYS H H 1 8.97 . . 1 . . . . 39 . . . 5601 3 203 . 5 3 38 38 CYS CA C 13 56.69 . . 1 . . . . 39 . . . 5601 3 204 . 5 3 38 38 CYS CB C 13 30.75 . . 1 . . . . 39 . . . 5601 3 205 . 5 3 38 38 CYS N N 15 121.69 . . 1 . . . . 39 . . . 5601 3 206 . 5 3 39 39 PRO C C 13 176.18 . . 1 . . . . 40 . . . 5601 3 207 . 5 3 39 39 PRO CA C 13 63.07 . . 1 . . . . 40 . . . 5601 3 208 . 5 3 39 39 PRO CB C 13 31.66 . . 1 . . . . 40 . . . 5601 3 209 . 5 3 40 40 ILE H H 1 8.72 . . 1 . . . . 41 . . . 5601 3 210 . 5 3 40 40 ILE C C 13 178.12 . . 1 . . . . 41 . . . 5601 3 211 . 5 3 40 40 ILE CA C 13 60.47 . . 1 . . . . 41 . . . 5601 3 212 . 5 3 40 40 ILE CB C 13 34.89 . . 1 . . . . 41 . . . 5601 3 213 . 5 3 40 40 ILE N N 15 122.03 . . 1 . . . . 41 . . . 5601 3 214 . 5 3 41 41 CYS H H 1 8.83 . . 1 . . . . 42 . . . 5601 3 215 . 5 3 41 41 CYS C C 13 177.64 . . 1 . . . . 42 . . . 5601 3 216 . 5 3 41 41 CYS CA C 13 58.42 . . 1 . . . . 42 . . . 5601 3 217 . 5 3 41 41 CYS CB C 13 32.53 . . 1 . . . . 42 . . . 5601 3 218 . 5 3 41 41 CYS N N 15 121.29 . . 1 . . . . 42 . . . 5601 3 219 . 5 3 42 42 GLY H H 1 7.89 . . 1 . . . . 43 . . . 5601 3 220 . 5 3 42 42 GLY C C 13 173.26 . . 1 . . . . 43 . . . 5601 3 221 . 5 3 42 42 GLY CA C 13 45.38 . . 1 . . . . 43 . . . 5601 3 222 . 5 3 42 42 GLY N N 15 112.97 . . 1 . . . . 43 . . . 5601 3 223 . 5 3 43 43 ALA H H 1 9.14 . . 1 . . . . 44 . . . 5601 3 224 . 5 3 43 43 ALA CA C 13 50.75 . . 1 . . . . 44 . . . 5601 3 225 . 5 3 43 43 ALA CB C 13 19.03 . . 1 . . . . 44 . . . 5601 3 226 . 5 3 43 43 ALA N N 15 128.76 . . 1 . . . . 44 . . . 5601 3 227 . 5 3 44 44 PRO C C 13 177.16 . . 5 . . . . 45 . . . 5601 3 228 . 5 3 44 44 PRO CA C 13 61.48 . . 1 . . . . 45 . . . 5601 3 229 . 5 3 44 44 PRO CB C 13 32.31 . . 1 . . . . 45 . . . 5601 3 230 . 5 3 45 45 LYS H H 1 8.51 . . 5 . . . . 46 . . . 5601 3 231 . 5 3 45 45 LYS C C 13 178.27 . . 1 . . . . 46 . . . 5601 3 232 . 5 3 45 45 LYS CA C 13 60.03 . . 5 . . . . 46 . . . 5601 3 233 . 5 3 45 45 LYS CB C 13 32.21 . . 5 . . . . 46 . . . 5601 3 234 . 5 3 45 45 LYS N N 15 117.57 . . 5 . . . . 46 . . . 5601 3 235 . 5 3 46 46 SER H H 1 7.91 . . 1 . . . . 47 . . . 5601 3 236 . 5 3 46 46 SER C C 13 175.85 . . 1 . . . . 47 . . . 5601 3 237 . 5 3 46 46 SER CA C 13 59.66 . . 1 . . . . 47 . . . 5601 3 238 . 5 3 46 46 SER CB C 13 61.81 . . 1 . . . . 47 . . . 5601 3 239 . 5 3 46 46 SER N N 15 110.12 . . 1 . . . . 47 . . . 5601 3 240 . 5 3 47 47 GLU H H 1 8.42 . . 1 . . . . 48 . . . 5601 3 241 . 5 3 47 47 GLU HA H 1 4.76 . . 1 . . . . 48 . . . 5601 3 242 . 5 3 47 47 GLU HB2 H 1 2.58 . . 2 . . . . 48 . . . 5601 3 243 . 5 3 47 47 GLU HB3 H 1 2.00 . . 2 . . . . 48 . . . 5601 3 244 . 5 3 47 47 GLU C C 13 173.75 . . 1 . . . . 48 . . . 5601 3 245 . 5 3 47 47 GLU CA C 13 54.73 . . 1 . . . . 48 . . . 5601 3 246 . 5 3 47 47 GLU CB C 13 27.67 . . 1 . . . . 48 . . . 5601 3 247 . 5 3 47 47 GLU N N 15 121.31 . . 1 . . . . 48 . . . 5601 3 248 . 5 3 48 48 PHE H H 1 7.75 . . 1 . . . . 49 . . . 5601 3 249 . 5 3 48 48 PHE C C 13 177.09 . . 1 . . . . 49 . . . 5601 3 250 . 5 3 48 48 PHE CA C 13 56.21 . . 1 . . . . 49 . . . 5601 3 251 . 5 3 48 48 PHE CB C 13 42.34 . . 1 . . . . 49 . . . 5601 3 252 . 5 3 48 48 PHE N N 15 118.80 . . 1 . . . . 49 . . . 5601 3 253 . 5 3 49 49 GLU H H 1 9.09 . . 1 . . . . 50 . . . 5601 3 254 . 5 3 49 49 GLU C C 13 174.10 . . 1 . . . . 50 . . . 5601 3 255 . 5 3 49 49 GLU CA C 13 53.34 . . 1 . . . . 50 . . . 5601 3 256 . 5 3 49 49 GLU CB C 13 33.22 . . 1 . . . . 50 . . . 5601 3 257 . 5 3 49 49 GLU N N 15 120.12 . . 1 . . . . 50 . . . 5601 3 258 . 5 3 50 50 LYS H H 1 8.31 . . 5 . . . . 51 . . . 5601 3 259 . 5 3 50 50 LYS C C 13 176.65 . . 1 . . . . 51 . . . 5601 3 260 . 5 3 50 50 LYS CA C 13 56.8 . . 1 . . . . 51 . . . 5601 3 261 . 5 3 50 50 LYS CB C 13 30.87 . . 1 . . . . 51 . . . 5601 3 262 . 5 3 50 50 LYS N N 15 127.52 . . 5 . . . . 51 . . . 5601 3 263 . 5 3 51 51 LEU H H 1 8.76 . . 5 . . . . 52 . . . 5601 3 264 . 5 3 51 51 LEU C C 13 176.65 . . 5 . . . . 52 . . . 5601 3 265 . 5 3 51 51 LEU CA C 13 54.41 . . 5 . . . . 52 . . . 5601 3 266 . 5 3 51 51 LEU CB C 13 42.54 . . 5 . . . . 52 . . . 5601 3 267 . 5 3 51 51 LEU N N 15 129.56 . . 5 . . . . 52 . . . 5601 3 268 . 5 3 52 52 GLU H H 1 8.05 . . 5 . . . . 53 . . . 5601 3 269 . 5 3 52 52 GLU HA H 1 4.29 . . 1 . . . . 53 . . . 5601 3 270 . 5 3 52 52 GLU HB2 H 1 2.12 . . 2 . . . . 53 . . . 5601 3 271 . 5 3 52 52 GLU HB3 H 1 1.88 . . 5 . . . . 53 . . . 5601 3 272 . 5 3 52 52 GLU C C 13 174.82 . . 5 . . . . 53 . . . 5601 3 273 . 5 3 52 52 GLU CA C 13 55.47 . . 5 . . . . 53 . . . 5601 3 274 . 5 3 52 52 GLU CB C 13 30.84 . . 5 . . . . 53 . . . 5601 3 275 . 5 3 52 52 GLU N N 15 120.8 . . 5 . . . . 53 . . . 5601 3 276 . 5 3 53 53 ASP H H 1 8.01 . . 5 . . . . 54 . . . 5601 3 277 . 5 3 53 53 ASP HA H 1 4.33 . . 5 . . . . 54 . . . 5601 3 278 . 5 3 53 53 ASP HB2 H 1 2.47 . . 5 . . . . 54 . . . 5601 3 279 . 5 3 53 53 ASP CA C 13 55.47 . . 5 . . . . 54 . . . 5601 3 280 . 5 3 53 53 ASP CB C 13 41.7 . . 5 . . . . 54 . . . 5601 3 281 . 5 3 53 53 ASP N N 15 127.23 . . 5 . . . . 54 . . . 5601 3 stop_ save_ ######################## # Coupling constants # ######################## save_fMetPfRdZn_jnh_coupling _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode fMetPfRdZn_jnh_coupling _Coupling_constant_list.Entry_ID 5601 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Condition_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5601 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 1JNH . 1 1 2 2 ALA N . . . . 1 1 2 2 ALA H . . . 93.22 . . 0.05 . . . . . . . . . . . 5601 1 2 1JNH . 1 1 3 3 LYS N . . . . 1 1 3 3 LYS H . . . 92.88 . . 0.09 . . . . . . . . . . . 5601 1 3 1JNH . 1 1 4 4 TRP N . . . . 1 1 4 4 TRP H . . . 93.33 . . 0.31 . . . . . . . . . . . 5601 1 4 1JNH . 1 1 5 5 VAL N . . . . 1 1 5 5 VAL H . . . 92.88 . . 0.17 . . . . . . . . . . . 5601 1 5 1JNH . 1 1 6 6 CYS N . . . . 1 1 6 6 CYS H . . . 94.53 . . 0.63 . . . . . . . . . . . 5601 1 6 1JNH . 1 1 7 7 LYS N . . . . 1 1 7 7 LYS H . . . 95.46 . . 0.06 . . . . . . . . . . . 5601 1 7 1JNH . 1 1 8 8 ILE N . . . . 1 1 8 8 ILE H . . . 92.71 . . 0.02 . . . . . . . . . . . 5601 1 8 1JNH . 1 1 9 9 CYS N . . . . 1 1 9 9 CYS H . . . 90.31 . . 0.15 . . . . . . . . . . . 5601 1 9 1JNH . 1 1 10 10 GLY N . . . . 1 1 10 10 GLY H . . . 95.27 . . 0.36 . . . . . . . . . . . 5601 1 10 1JNH . 1 1 11 11 TYR N . . . . 1 1 11 11 TYR H . . . 93.56 . . 0.41 . . . . . . . . . . . 5601 1 11 1JNH . 1 1 12 12 ILE N . . . . 1 1 12 12 ILE H . . . 92.82 . . 0.17 . . . . . . . . . . . 5601 1 12 1JNH . 1 1 13 13 TYR N . . . . 1 1 13 13 TYR H . . . 92.40 . . 0.01 . . . . . . . . . . . 5601 1 13 1JNH . 1 1 14 14 ASP N . . . . 1 1 14 14 ASP H . . . 94.45 . . 0.41 . . . . . . . . . . . 5601 1 14 1JNH . 1 1 15 15 GLU N . . . . 1 1 15 15 GLU H . . . 93.52 . . 0.56 . . . . . . . . . . . 5601 1 15 1JNH . 1 1 16 16 ASP N . . . . 1 1 16 16 ASP H . . . 93.54 . . 0.18 . . . . . . . . . . . 5601 1 16 1JNH . 1 1 17 17 ALA N . . . . 1 1 17 17 ALA H . . . 92.82 . . 0.05 . . . . . . . . . . . 5601 1 17 1JNH . 1 1 18 18 GLY N . . . . 1 1 18 18 GLY H . . . 94.85 . . 0.44 . . . . . . . . . . . 5601 1 18 1JNH . 1 1 19 19 ASP N . . . . 1 1 19 19 ASP H . . . 92.19 . . 0.42 . . . . . . . . . . . 5601 1 19 1JNH . 1 1 21 21 ASP N . . . . 1 1 21 21 ASP H . . . 95.22 . . 0.26 . . . . . . . . . . . 5601 1 20 1JNH . 1 1 22 22 ASN N . . . . 1 1 22 22 ASN H . . . 92.92 . . 0.07 . . . . . . . . . . . 5601 1 21 1JNH . 1 1 23 23 GLY N . . . . 1 1 23 23 GLY H . . . 93.84 . . 0.19 . . . . . . . . . . . 5601 1 22 1JNH . 1 1 24 24 ILE N . . . . 1 1 24 24 ILE H . . . 94.72 . . 0.58 . . . . . . . . . . . 5601 1 23 1JNH . 1 1 25 25 SER N . . . . 1 1 25 25 SER H . . . 95.52 . . 0.61 . . . . . . . . . . . 5601 1 24 1JNH . 1 1 27 27 GLY N . . . . 1 1 27 27 GLY H . . . 94.56 . . 0.15 . . . . . . . . . . . 5601 1 25 1JNH . 1 1 28 28 THR N . . . . 1 1 28 28 THR H . . . 93.53 . . 0.42 . . . . . . . . . . . 5601 1 26 1JNH . 1 1 29 29 LYS N . . . . 1 1 29 29 LYS H . . . 95.25 . . 0.00 . . . . . . . . . . . 5601 1 27 1JNH . 1 1 30 30 PHE N . . . . 1 1 30 30 PHE H . . . 92.73 . . 0.22 . . . . . . . . . . . 5601 1 28 1JNH . 1 1 31 31 GLU N . . . . 1 1 31 31 GLU H . . . 92.82 . . 0.17 . . . . . . . . . . . 5601 1 29 1JNH . 1 1 32 32 GLU N . . . . 1 1 32 32 GLU H . . . 92.07 . . 0.59 . . . . . . . . . . . 5601 1 30 1JNH . 1 1 33 33 LEU N . . . . 1 1 33 33 LEU H . . . 95.49 . . 0.08 . . . . . . . . . . . 5601 1 31 1JNH . 1 1 35 35 ASP N . . . . 1 1 35 35 ASP H . . . 92.80 . . 0.42 . . . . . . . . . . . 5601 1 32 1JNH . 1 1 36 36 ASP N . . . . 1 1 36 36 ASP H . . . 96.83 . . 0.05 . . . . . . . . . . . 5601 1 33 1JNH . 1 1 37 37 TRP N . . . . 1 1 37 37 TRP H . . . 95.07 . . 0.18 . . . . . . . . . . . 5601 1 34 1JNH . 1 1 38 38 VAL N . . . . 1 1 38 38 VAL H . . . 92.97 . . 0.04 . . . . . . . . . . . 5601 1 35 1JNH . 1 1 39 39 CYS N . . . . 1 1 39 39 CYS H . . . 93.96 . . 0.15 . . . . . . . . . . . 5601 1 36 1JNH . 1 1 41 41 ILE N . . . . 1 1 41 41 ILE H . . . 91.76 . . 0.09 . . . . . . . . . . . 5601 1 37 1JNH . 1 1 42 42 CYS N . . . . 1 1 42 42 CYS H . . . 90.89 . . 0.45 . . . . . . . . . . . 5601 1 38 1JNH . 1 1 43 43 GLY N . . . . 1 1 43 43 GLY H . . . 95.12 . . 0.19 . . . . . . . . . . . 5601 1 39 1JNH . 1 1 44 44 ALA N . . . . 1 1 44 44 ALA H . . . 93.97 . . 0.17 . . . . . . . . . . . 5601 1 40 1JNH . 1 1 46 46 LYS N . . . . 1 1 46 46 LYS H . . . 93.41 . . 0.49 . . . . . . . . . . . 5601 1 41 1JNH . 1 1 47 47 SER N . . . . 1 1 47 47 SER H . . . 94.36 . . 0.53 . . . . . . . . . . . 5601 1 42 1JNH . 1 1 48 48 GLU N . . . . 1 1 48 48 GLU H . . . 92.95 . . 0.26 . . . . . . . . . . . 5601 1 43 1JNH . 1 1 49 49 PHE N . . . . 1 1 49 49 PHE H . . . 93.79 . . 0.22 . . . . . . . . . . . 5601 1 44 1JNH . 1 1 50 50 GLU N . . . . 1 1 50 50 GLU H . . . 93.62 . . 0.20 . . . . . . . . . . . 5601 1 45 1JNH . 1 1 51 51 LYS N . . . . 1 1 51 51 LYS H . . . 94.39 . . 0.57 . . . . . . . . . . . 5601 1 46 1JNH . 1 1 52 52 LEU N . . . . 1 1 52 52 LEU H . . . 94.17 . . 0.06 . . . . . . . . . . . 5601 1 47 1JNH . 1 1 53 53 GLU N . . . . 1 1 53 53 GLU H . . . 95.20 . . 0.11 . . . . . . . . . . . 5601 1 48 1JNH . 1 1 54 54 ASP N . . . . 1 1 54 54 ASP H . . . 93.04 . . 0.10 . . . . . . . . . . . 5601 1 stop_ save_ save_fMetPfRdZn_jnc_coupling _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode fMetPfRdZn_jnc_coupling _Coupling_constant_list.Entry_ID 5601 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Condition_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5601 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 1JNC . 1 1 2 2 ALA N . . . . 1 1 1 1 FME C . . . 15.74 . . 0.43 . . . . . . . . . . . 5601 2 2 1JNC . 1 1 3 3 LYS N . . . . 1 1 2 2 ALA C . . . 15.53 . . 0.04 . . . . . . . . . . . 5601 2 3 1JNC . 1 1 4 4 TRP N . . . . 1 1 3 3 LYS C . . . 14.92 . . 0.39 . . . . . . . . . . . 5601 2 4 1JNC . 1 1 5 5 VAL N . . . . 1 1 4 4 TRP C . . . 14.65 . . 0.17 . . . . . . . . . . . 5601 2 5 1JNC . 1 1 6 6 CYS N . . . . 1 1 5 5 VAL C . . . 14.35 . . 0.17 . . . . . . . . . . . 5601 2 6 1JNC . 1 1 7 7 LYS N . . . . 1 1 6 6 CYS C . . . 14.28 . . 0.09 . . . . . . . . . . . 5601 2 7 1JNC . 1 1 8 8 ILE N . . . . 1 1 7 7 LYS C . . . 15.71 . . 0.21 . . . . . . . . . . . 5601 2 8 1JNC . 1 1 9 9 CYS N . . . . 1 1 8 8 ILE C . . . 13.46 . . 0.30 . . . . . . . . . . . 5601 2 9 1JNC . 1 1 10 10 GLY N . . . . 1 1 9 9 CYS C . . . 16.29 . . 0.26 . . . . . . . . . . . 5601 2 10 1JNC . 1 1 11 11 TYR N . . . . 1 1 10 10 GLY C . . . 16.20 . . 0.39 . . . . . . . . . . . 5601 2 11 1JNC . 1 1 12 12 ILE N . . . . 1 1 11 11 TYR C . . . 16.38 . . 0.39 . . . . . . . . . . . 5601 2 12 1JNC . 1 1 13 13 TYR N . . . . 1 1 12 12 ILE C . . . 13.22 . . 0.47 . . . . . . . . . . . 5601 2 13 1JNC . 1 1 14 14 ASP N . . . . 1 1 13 13 TYR C . . . 14.16 . . 0.17 . . . . . . . . . . . 5601 2 14 1JNC . 1 1 15 15 GLU N . . . . 1 1 14 14 ASP C . . . 14.74 . . 0.30 . . . . . . . . . . . 5601 2 15 1JNC . 1 1 16 16 ASP N . . . . 1 1 15 15 GLU C . . . 13.68 . . 0.34 . . . . . . . . . . . 5601 2 16 1JNC . 1 1 17 17 ALA N . . . . 1 1 16 16 ASP C . . . 15.32 . . 0.26 . . . . . . . . . . . 5601 2 17 1JNC . 1 1 18 18 GLY N . . . . 1 1 17 17 ALA C . . . 14.68 . . 0.39 . . . . . . . . . . . 5601 2 18 1JNC . 1 1 19 19 ASP N . . . . 1 1 18 18 GLY C . . . 14.41 . . 0.01 . . . . . . . . . . . 5601 2 19 1JNC . 1 1 21 21 ASP N . . . . 1 1 19 19 ASP C . . . 14.86 . . 0.04 . . . . . . . . . . . 5601 2 20 1JNC . 1 1 22 22 ASN N . . . . 1 1 21 21 ASP C . . . 15.44 . . 0.34 . . . . . . . . . . . 5601 2 21 1JNC . 1 1 23 23 GLY N . . . . 1 1 22 22 ASN C . . . 16.32 . . 0.21 . . . . . . . . . . . 5601 2 22 1JNC . 1 1 24 24 ILE N . . . . 1 1 23 23 GLY C . . . 16.59 . . 0.43 . . . . . . . . . . . 5601 2 23 1JNC . 1 1 25 25 SER N . . . . 1 1 24 24 ILE C . . . 14.44 . . 0.21 . . . . . . . . . . . 5601 2 24 1JNC . 1 1 27 27 GLY N . . . . 1 1 25 25 SER C . . . 16.02 . . 0.30 . . . . . . . . . . . 5601 2 25 1JNC . 1 1 28 28 THR N . . . . 1 1 27 27 GLY C . . . 16.53 . . 0.43 . . . . . . . . . . . 5601 2 26 1JNC . 1 1 29 29 LYS N . . . . 1 1 28 28 THR C . . . 15.41 . . 0.47 . . . . . . . . . . . 5601 2 27 1JNC . 1 1 30 30 PHE N . . . . 1 1 29 29 LYS C . . . 13.77 . . 0.13 . . . . . . . . . . . 5601 2 28 1JNC . 1 1 31 31 GLU N . . . . 1 1 30 30 PHE C . . . 13.83 . . 0.21 . . . . . . . . . . . 5601 2 29 1JNC . 1 1 32 32 GLU N . . . . 1 1 31 31 GLU C . . . 15.68 . . 0.01 . . . . . . . . . . . 5601 2 30 1JNC . 1 1 33 33 LEU N . . . . 1 1 32 32 GLU C . . . 16.20 . . 0.39 . . . . . . . . . . . 5601 2 31 1JNC . 1 1 35 35 ASP N . . . . 1 1 33 33 LEU C . . . 17.02 . . 0.09 . . . . . . . . . . . 5601 2 32 1JNC . 1 1 36 36 ASP N . . . . 1 1 35 35 ASP C . . . 15.50 . . 0.09 . . . . . . . . . . . 5601 2 33 1JNC . 1 1 37 37 TRP N . . . . 1 1 36 36 ASP C . . . 16.56 . . 0.47 . . . . . . . . . . . 5601 2 34 1JNC . 1 1 38 38 VAL N . . . . 1 1 37 37 TRP C . . . 16.47 . . 0.34 . . . . . . . . . . . 5601 2 35 1JNC . 1 1 39 39 CYS N . . . . 1 1 38 38 VAL C . . . 14.92 . . 0.21 . . . . . . . . . . . 5601 2 36 1JNC . 1 1 41 41 ILE N . . . . 1 1 39 39 CYS C . . . 15.50 . . 0.34 . . . . . . . . . . . 5601 2 37 1JNC . 1 1 42 42 CYS N . . . . 1 1 41 41 ILE C . . . 13.49 . . 0.26 . . . . . . . . . . . 5601 2 38 1JNC . 1 1 43 43 GLY N . . . . 1 1 42 42 CYS C . . . 16.32 . . 0.13 . . . . . . . . . . . 5601 2 39 1JNC . 1 1 44 44 ALA N . . . . 1 1 43 43 GLY C . . . 16.17 . . 0.34 . . . . . . . . . . . 5601 2 40 1JNC . 1 1 46 46 LYS N . . . . 1 1 44 44 ALA C . . . 13.25 . . 0.17 . . . . . . . . . . . 5601 2 41 1JNC . 1 1 47 47 SER N . . . . 1 1 46 46 LYS C . . . 15.14 . . 0.26 . . . . . . . . . . . 5601 2 42 1JNC . 1 1 48 48 GLU N . . . . 1 1 47 47 SER C . . . 15.74 . . 0.17 . . . . . . . . . . . 5601 2 43 1JNC . 1 1 49 49 PHE N . . . . 1 1 48 48 GLU C . . . 16.02 . . 0.39 . . . . . . . . . . . 5601 2 44 1JNC . 1 1 50 50 GLU N . . . . 1 1 49 49 PHE C . . . 14.53 . . 0.09 . . . . . . . . . . . 5601 2 45 1JNC . 1 1 51 51 LYS N . . . . 1 1 50 50 GLU C . . . 15.17 . . 0.30 . . . . . . . . . . . 5601 2 46 1JNC . 1 1 52 52 LEU N . . . . 1 1 51 51 LYS C . . . 14.89 . . 0.09 . . . . . . . . . . . 5601 2 47 1JNC . 1 1 53 53 GLU N . . . . 1 1 52 52 LEU C . . . 14.83 . . 0.52 . . . . . . . . . . . 5601 2 48 1JNC . 1 1 54 54 ASP N . . . . 1 1 53 53 GLU C . . . 15.87 . . 0.26 . . . . . . . . . . . 5601 2 stop_ save_