data_5600 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5600 _Entry.Title ; Complete 1H,13C,15N assignments of zinc Clostridium pasteurianum 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. . 5600 2 Marly Eidsness . K. . 5600 3 James Prestegard . H. . 5600 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5600 coupling_constants 2 5600 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 371 5600 '15N chemical shifts' 111 5600 '13C chemical shifts' 310 5600 'coupling constants' 108 5600 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' 5600 1 . . 2003-05-14 2002-11-26 original author . 5600 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' 5600 BMRB 4050 'CpRdFe(II) 1H,13C,15N data' 5600 BMRB 4182 'CpRdFe(II) 1H data' 5600 BMRB 4137 'CpRdFe(II) and CpRdFe(III) 1H/2H isotopic shifts' 5600 BMRB 4066 'CpRdFe(II) and CpRdFe(III) 15N hyperfine shifts' 5600 BMRB 4319 'CpRdFe(III) 1H-15N and 1H-13C dipolar shifts' 5600 BMRB 4320 'CpRdFe(II) 1H-15N and 1H-13C dipolar shifts' 5600 BMRB 5601 'PfRdZn(II) 1H,13C,15N data' 5600 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5600 _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. . 5600 1 2 Marly Eidsness . K. . 5600 1 3 James Prestegard . H. . 5600 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID rubredoxin 5600 1 'Clostridium pasteurianum' 5600 1 assignment 5600 1 'scalar couplings' 5600 1 stop_ save_ save_Reference_1 _Citation.Sf_category citations _Citation.Sf_framecode Reference_1 _Citation.Entry_ID 5600 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12693931 _Citation.Full_citation ; Hydrogen bonds in Rubredoxins from mesophilic and hyperthermophilic organisms, Biochemistry, in preparation ; _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 Biochemistry _Citation.Journal_volume 42 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _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 ; The extent and strength of the hydrogen bond networks in rubredoxins from the hyperthermophile Pyrococcus furiosus (PfRd), and its mesophilic analogue Clostridium pasteurianum (CpRd), are examined and compared using NMR spectroscopy. NMR parameters examined in this study include through-hydrogen bond (h3)J(NC)(') scalar couplings and (1)H, (13)C, and (15)N chemical shifts, as well as covalent (1)J(NH) and (1)J(NC)(') scalar couplings. These parameters have allowed the characterization in solution of 12 hydrogen bonds in each protein. Despite a 83% sequence homology and a low RMSD for the backbone heavy atoms (0.648 A) in the crystalline state, subtle, but definite, changes have been identified in the detailed hydrogen-bonding patterns. CpRd shows an increased number of hydrogen bonds in the triple-stranded beta-sheet and an additional hydrogen bond in the multiple-turn segment including residues 14-32. On the other hand, PfRd exhibits an overall strengthening of N-H...O=C hydrogen bonds in the loops involved at the metal binding site as well as evidence for an additional NH...S(Cys) hydrogen bond involving the alanine residue 44. These data, as well as temperature dependence of the NMR parameters, suggest that the particular NMR hydrogen bond pattern found in the hyperthermophile rubredoxin leads to an increased stabilization at the metal binding pocket. It seems to result from a subtle redistribution of hydrogen-bonding interactions between the triple-stranded beta-sheet and the actual metal binding site. ; 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 M' Bougault C. M. . 5600 2 2 'Marly K' Eidsness M. K. . 5600 2 3 'James H' Prestegard J. H. . 5600 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_CpRdZn _Assembly.Sf_category assembly _Assembly.Sf_framecode CpRdZn _Assembly.Entry_ID 5600 _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 5600 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 fMetCpRdZn 1 $fMetCpRdZn . . . native . . . . . 5600 1 2 Zn1 3 $ZN . . . native . . . . . 5600 1 3 MetCpRdZn 2 $MetCpRdZn . . . native . . . . . 5600 1 4 Zn2 3 $ZN . . . native . . . . . 5600 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 . 3 ZN 1 1 ZN . . . . . . . . . . 5600 1 2 'metal coordination' single . 1 . 1 CYS 9 9 SG . 2 . 3 ZN 1 1 ZN . . . . . . . . . . 5600 1 3 'metal coordination' single . 1 . 1 CYS 39 39 SG . 2 . 3 ZN 1 1 ZN . . . . . . . . . . 5600 1 4 'metal coordination' single . 1 . 1 CYS 42 42 SG . 2 . 3 ZN 1 1 ZN . . . . . . . . . . 5600 1 5 'metal coordination' single . 3 . 2 CYS 6 6 SG . 2 . 3 ZN 1 1 ZN . . . . . . . . . . 5600 1 6 'metal coordination' single . 3 . 2 CYS 9 9 SG . 2 . 3 ZN 1 1 ZN . . . . . . . . . . 5600 1 7 'metal coordination' single . 3 . 2 CYS 39 39 SG . 2 . 3 ZN 1 1 ZN . . . . . . . . . . 5600 1 8 'metal coordination' single . 3 . 2 CYS 42 42 SG . 2 . 3 ZN 1 1 ZN . . . . . . . . . . 5600 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 1IRN . . . . . ; Two forms of the protein, one is identical to the crystal structure The second form contains a formyl methionine instead of a methionine in position one ; 5600 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID rubredoxin system 5600 1 CpRdZn abbreviation 5600 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 5600 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_fMetCpRdZn _Entity.Sf_category entity _Entity.Sf_framecode fMetCpRdZn _Entity.Entry_ID 5600 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'clostridium pasteurianum 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 ; XKKYTCTVCGYIYNPEDGDP DNGVNPGTDFKDIPDDWVCP LCGVGKDQFEEVEE ; _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 6461.58 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'X=FME,' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4050 . Rdx . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 2 no BMRB 4051 . Rdx . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 3 no BMRB 4066 . RdxIII . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 4 no BMRB 4137 . RdxII . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 5 no BMRB 4182 . cprd . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 6 no BMRB 4319 . Rdx . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 7 no BMRB 4320 . Rdx . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 8 no BMRB 6659 . rubredoxin . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 9 no BMRB 6660 . rubredoxin . . . . . 100.00 54 98.15 98.15 1.10e-29 . . . . 5600 1 10 no BMRB 6661 . rubredoxin . . . . . 100.00 54 98.15 98.15 1.10e-29 . . . . 5600 1 11 no BMRB 6662 . rubredoxin . . . . . 100.00 54 98.15 98.15 1.10e-29 . . . . 5600 1 12 no BMRB 6663 . rubredoxin . . . . . 100.00 54 98.15 98.15 1.10e-29 . . . . 5600 1 13 no BMRB 6664 . rubredoxin . . . . . 100.00 54 98.15 98.15 1.10e-29 . . . . 5600 1 14 no BMRB 6667 . rubredoxin . . . . . 100.00 54 98.15 100.00 6.27e-30 . . . . 5600 1 15 no BMRB 6668 . rubredoxin . . . . . 100.00 54 98.15 100.00 6.27e-30 . . . . 5600 1 16 no BMRB 6669 . rubredoxin . . . . . 100.00 54 98.15 100.00 9.06e-30 . . . . 5600 1 17 no BMRB 6670 . rubredoxin . . . . . 100.00 54 98.15 100.00 9.06e-30 . . . . 5600 1 18 no BMRB 6673 . rubredoxin . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 5600 1 19 no BMRB 6674 . rubredoxin . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 5600 1 20 no BMRB 6675 . rubredoxin . . . . . 100.00 54 98.15 100.00 6.27e-30 . . . . 5600 1 21 no BMRB 6676 . rubredoxin . . . . . 100.00 54 98.15 100.00 6.27e-30 . . . . 5600 1 22 no BMRB 6677 . rubredoxin . . . . . 100.00 54 98.15 100.00 9.06e-30 . . . . 5600 1 23 no BMRB 6678 . rubredoxin . . . . . 100.00 54 98.15 100.00 9.06e-30 . . . . 5600 1 24 no PDB 1B13 . "Clostridium Pasteurianum Rubredoxin G10a Mutant" . . . . . 100.00 54 98.15 98.15 1.37e-29 . . . . 5600 1 25 no PDB 1B2J . "Clostridium Pasteurianum Rubredoxin G43a Mutant" . . . . . 100.00 54 98.15 98.15 1.37e-29 . . . . 5600 1 26 no PDB 1BE7 . "Clostridium Pasteurianum Rubredoxin C42s Mutant" . . . . . 100.00 54 98.15 98.15 3.33e-29 . . . . 5600 1 27 no PDB 1BFY . "Solution Structure Of Reduced Clostridium Pasteurianum Rubredoxin, Nmr, 20 Structures" . . . . . 98.15 54 100.00 100.00 4.87e-29 . . . . 5600 1 28 no PDB 1C09 . "Rubredoxin V44a Cp" . . . . . 100.00 54 98.15 98.15 1.10e-29 . . . . 5600 1 29 no PDB 1FHH . "X-Ray Crystal Structure Of Oxidized Rubredoxin" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 30 no PDB 1FHM . "X-Ray Crystal Structure Of Reduced Rubredoxin" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 31 no PDB 1IRN . "Rubredoxin (zn-substituted) At 1.2 Angstroms Resolution" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 32 no PDB 1IRO . "Rubredoxin (Oxidized, Fe(Iii)) At 1.1 Angstroms Resolution" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 33 no PDB 1R0F . "Gallium-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 34 no PDB 1R0G . "Mercury-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 35 no PDB 1R0H . "Cobalt-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 36 no PDB 1R0I . "Cadmium-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 37 no PDB 1R0J . "Nickel-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 38 no PDB 1SMM . "Crystal Structure Of Cp Rd L41a Mutant In Oxidized State" . . . . . 100.00 54 98.15 98.15 2.30e-29 . . . . 5600 1 39 no PDB 1SMU . "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 1 (Drop-Reduced)" . . . . . 100.00 54 98.15 98.15 2.30e-29 . . . . 5600 1 40 no PDB 1SMW . "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 2 (Soaked)" . . . . . 100.00 54 98.15 98.15 2.30e-29 . . . . 5600 1 41 no PDB 1T9O . "Crystal Structure Of V44g Cp Rubredoxin" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 5600 1 42 no PDB 1T9Q . "Crystal Structure Of V44l Cp Rubredoxin" . . . . . 100.00 54 98.15 100.00 9.06e-30 . . . . 5600 1 43 no PDB 4MBS . "Crystal Structure Of The Ccr5 Chemokine Receptor" . . . . . 100.00 414 100.00 100.00 2.36e-35 . . . . 5600 1 44 no GB AAA23279 . "rubredoxin [Clostridium pasteurianum]" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 45 no GB AJA49845 . "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 46 no GB AJA53833 . "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 47 no GB ELP57804 . "Rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 48 no GB KER11884 . "Rubredoxin domain containing protein [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 49 no REF WP_003447684 . "Rubredoxin [Clostridium pasteurianum]" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 50 no SP P00268 . "RecName: Full=Rubredoxin; Short=Rd [Clostridium pasteurianum]" . . . . . 100.00 54 100.00 100.00 4.53e-30 . . . . 5600 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'clostridium pasteurianum rubredoxin' common 5600 1 (FME)1M variant 5600 1 fMetCpRdZn abbreviation 5600 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 . 5600 1 2 . LYS . 5600 1 3 . LYS . 5600 1 4 . TYR . 5600 1 5 . THR . 5600 1 6 . CYS . 5600 1 7 . THR . 5600 1 8 . VAL . 5600 1 9 . CYS . 5600 1 10 . GLY . 5600 1 11 . TYR . 5600 1 12 . ILE . 5600 1 13 . TYR . 5600 1 14 . ASN . 5600 1 15 . PRO . 5600 1 16 . GLU . 5600 1 17 . ASP . 5600 1 18 . GLY . 5600 1 19 . ASP . 5600 1 20 . PRO . 5600 1 21 . ASP . 5600 1 22 . ASN . 5600 1 23 . GLY . 5600 1 24 . VAL . 5600 1 25 . ASN . 5600 1 26 . PRO . 5600 1 27 . GLY . 5600 1 28 . THR . 5600 1 29 . ASP . 5600 1 30 . PHE . 5600 1 31 . LYS . 5600 1 32 . ASP . 5600 1 33 . ILE . 5600 1 34 . PRO . 5600 1 35 . ASP . 5600 1 36 . ASP . 5600 1 37 . TRP . 5600 1 38 . VAL . 5600 1 39 . CYS . 5600 1 40 . PRO . 5600 1 41 . LEU . 5600 1 42 . CYS . 5600 1 43 . GLY . 5600 1 44 . VAL . 5600 1 45 . GLY . 5600 1 46 . LYS . 5600 1 47 . ASP . 5600 1 48 . GLN . 5600 1 49 . PHE . 5600 1 50 . GLU . 5600 1 51 . GLU . 5600 1 52 . VAL . 5600 1 53 . GLU . 5600 1 54 . GLU . 5600 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 5600 1 . LYS 2 2 5600 1 . LYS 3 3 5600 1 . TYR 4 4 5600 1 . THR 5 5 5600 1 . CYS 6 6 5600 1 . THR 7 7 5600 1 . VAL 8 8 5600 1 . CYS 9 9 5600 1 . GLY 10 10 5600 1 . TYR 11 11 5600 1 . ILE 12 12 5600 1 . TYR 13 13 5600 1 . ASN 14 14 5600 1 . PRO 15 15 5600 1 . GLU 16 16 5600 1 . ASP 17 17 5600 1 . GLY 18 18 5600 1 . ASP 19 19 5600 1 . PRO 20 20 5600 1 . ASP 21 21 5600 1 . ASN 22 22 5600 1 . GLY 23 23 5600 1 . VAL 24 24 5600 1 . ASN 25 25 5600 1 . PRO 26 26 5600 1 . GLY 27 27 5600 1 . THR 28 28 5600 1 . ASP 29 29 5600 1 . PHE 30 30 5600 1 . LYS 31 31 5600 1 . ASP 32 32 5600 1 . ILE 33 33 5600 1 . PRO 34 34 5600 1 . ASP 35 35 5600 1 . ASP 36 36 5600 1 . TRP 37 37 5600 1 . VAL 38 38 5600 1 . CYS 39 39 5600 1 . PRO 40 40 5600 1 . LEU 41 41 5600 1 . CYS 42 42 5600 1 . GLY 43 43 5600 1 . VAL 44 44 5600 1 . GLY 45 45 5600 1 . LYS 46 46 5600 1 . ASP 47 47 5600 1 . GLN 48 48 5600 1 . PHE 49 49 5600 1 . GLU 50 50 5600 1 . GLU 51 51 5600 1 . VAL 52 52 5600 1 . GLU 53 53 5600 1 . GLU 54 54 5600 1 stop_ save_ save_MetCpRdZn _Entity.Sf_category entity _Entity.Sf_framecode MetCpRdZn _Entity.Entry_ID 5600 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'clostridium pasteurianum 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 ; MKKYTCTVCGYIYNPEDGDP DNGVNPGTDFKDIPDDWVCP LCGVGKDQFEEVEE ; _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 6432.58 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-03-03 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 . . GenBank AAA23279.1 . rubredoxin . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . SWISS-PROT P00268 . 'RUBR_CLOPA Rubredoxin (Rd)' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . PDB 1T9O . 'A Chain A, Crystal Structure Of V44g CpRubredoxin' . . . . . 100.00 54 98 98 1e-27 . . . . 5600 2 . . PDB 1T9Q . 'A Chain A, Crystal Structure Of V44l CpRubredoxin' . . . . . 100.00 54 98 100 4e-28 . . . . 5600 2 . . PDB 1SMU . 'A Chain A, Crystal Structure Of Cp Rd L41aMutant In Reduced State 1 (Drop-Reduced)' . . . . . 100.00 54 98 98 7e-28 . . . . 5600 2 . . PDB 1SMW . 'A Chain A, Crystal Structure Of Cp Rd L41aMutant In Reduced State 2 (Soaked)' . . . . . 100.00 54 98 98 7e-28 . . . . 5600 2 . . PDB 1C09 . 'A Chain A, Rubredoxin V44a Cp' . . . . . 100.00 54 98 98 6e-28 . . . . 5600 2 . . PDB 1SMM . 'A Chain A, Crystal Structure Of Cp Rd L41aMutant In Oxidized State' . . . . . 100.00 54 98 98 7e-28 . . . . 5600 2 . . PDB 1B2J . 'A Chain A, Clostridium PasteurianumRubredoxin G43a Mutant' . . . . . 100.00 54 98 98 1e-27 . . . . 5600 2 . . PDB 1BE7 . 'A Chain A, Clostridium PasteurianumRubredoxin C42s Mutant' . . . . . 100.00 54 98 98 3e-27 . . . . 5600 2 . . PDB 1R0J . 'A Chain A, Nickel-Substituted Rubredoxin' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . PDB 1B13 . 'A Chain A, Clostridium PasteurianumRubredoxin G10a Mutant' . . . . . 100.00 54 98 98 1e-27 . . . . 5600 2 . . PDB 1R0H . 'A Chain A, Cobalt-Substituted Rubredoxin' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . PDB 1R0I . 'A Chain A, Cadmium-Substituted Rubredoxin' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . PDB 1R0F . 'A Chain A, Gallium-Substituted Rubredoxin' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . PDB 1R0G . 'A Chain A, Mercury-Substituted Rubredoxin' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . PDB 1IRN . 'A Chain A, Rubredoxin (Zn-Substituted) At1.2 Angstroms Resolution' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . PDB 1IRO . 'A Chain A, Rubredoxin (Oxidized, Fe(Iii))At 1.1 Angstroms Resolution' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . PDB 1FHH . 'A Chain A, X-Ray Crystal Structure OfOxidized Rubredoxin' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . PDB 1FHM . 'A Chain A, X-Ray Crystal Structure OfReduced Rubredoxin' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . BMRB 6659 . rubredoxin . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . PDB 1BFY . 'A Chain A, Solution Structure Of ReducedClostridium Pasteurianum Rubredoxin, Nmr, 20 Structures' . . . . . 100.00 54 100 100 7e-28 . . . . 5600 2 . . BMRB 4319 . 'rubredoxin peptide' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . BMRB 4320 . 'rubredoxin peptide' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . BMRB 4137 . rubredoxin . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 . . BMRB 4182 . 'reduced rubredoxin' . . . . . 100.00 54 100 100 2e-28 . . . . 5600 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'clostridium pasteurianum rubredoxin' common 5600 2 MetCpRdZn abbreviation 5600 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 . 5600 2 2 . LYS . 5600 2 3 . LYS . 5600 2 4 . TYR . 5600 2 5 . THR . 5600 2 6 . CYS . 5600 2 7 . THR . 5600 2 8 . VAL . 5600 2 9 . CYS . 5600 2 10 . GLY . 5600 2 11 . TYR . 5600 2 12 . ILE . 5600 2 13 . TYR . 5600 2 14 . ASN . 5600 2 15 . PRO . 5600 2 16 . GLU . 5600 2 17 . ASP . 5600 2 18 . GLY . 5600 2 19 . ASP . 5600 2 20 . PRO . 5600 2 21 . ASP . 5600 2 22 . ASN . 5600 2 23 . GLY . 5600 2 24 . VAL . 5600 2 25 . ASN . 5600 2 26 . PRO . 5600 2 27 . GLY . 5600 2 28 . THR . 5600 2 29 . ASP . 5600 2 30 . PHE . 5600 2 31 . LYS . 5600 2 32 . ASP . 5600 2 33 . ILE . 5600 2 34 . PRO . 5600 2 35 . ASP . 5600 2 36 . ASP . 5600 2 37 . TRP . 5600 2 38 . VAL . 5600 2 39 . CYS . 5600 2 40 . PRO . 5600 2 41 . LEU . 5600 2 42 . CYS . 5600 2 43 . GLY . 5600 2 44 . VAL . 5600 2 45 . GLY . 5600 2 46 . LYS . 5600 2 47 . ASP . 5600 2 48 . GLN . 5600 2 49 . PHE . 5600 2 50 . GLU . 5600 2 51 . GLU . 5600 2 52 . VAL . 5600 2 53 . GLU . 5600 2 54 . GLU . 5600 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 5600 2 . LYS 2 2 5600 2 . LYS 3 3 5600 2 . TYR 4 4 5600 2 . THR 5 5 5600 2 . CYS 6 6 5600 2 . THR 7 7 5600 2 . VAL 8 8 5600 2 . CYS 9 9 5600 2 . GLY 10 10 5600 2 . TYR 11 11 5600 2 . ILE 12 12 5600 2 . TYR 13 13 5600 2 . ASN 14 14 5600 2 . PRO 15 15 5600 2 . GLU 16 16 5600 2 . ASP 17 17 5600 2 . GLY 18 18 5600 2 . ASP 19 19 5600 2 . PRO 20 20 5600 2 . ASP 21 21 5600 2 . ASN 22 22 5600 2 . GLY 23 23 5600 2 . VAL 24 24 5600 2 . ASN 25 25 5600 2 . PRO 26 26 5600 2 . GLY 27 27 5600 2 . THR 28 28 5600 2 . ASP 29 29 5600 2 . PHE 30 30 5600 2 . LYS 31 31 5600 2 . ASP 32 32 5600 2 . ILE 33 33 5600 2 . PRO 34 34 5600 2 . ASP 35 35 5600 2 . ASP 36 36 5600 2 . TRP 37 37 5600 2 . VAL 38 38 5600 2 . CYS 39 39 5600 2 . PRO 40 40 5600 2 . LEU 41 41 5600 2 . CYS 42 42 5600 2 . GLY 43 43 5600 2 . VAL 44 44 5600 2 . GLY 45 45 5600 2 . LYS 46 46 5600 2 . ASP 47 47 5600 2 . GLN 48 48 5600 2 . PHE 49 49 5600 2 . GLU 50 50 5600 2 . GLU 51 51 5600 2 . VAL 52 52 5600 2 . GLU 53 53 5600 2 . GLU 54 54 5600 2 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5600 _Entity.ID 3 _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 3 _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 . 5600 3 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 5600 _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 2 $MetCpRdZn . 1501 organism . 'Clostridium pasteurianum' 'Clostridium pasteurianum' . . Eubacteria . Clostridium pasteurianum . . . . . . . . . . . . . . . . . . . . . 5600 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 5600 _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 2 $MetCpRdZn . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 DE3' . . . . . . . . . . . . plasmid . . 'pEt T7' . . . . . . 5600 1 2 1 $fMetCpRdZn . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 DE3' . . . . . . . . . . . . plasmid . . 'pEt T7' . . . . . . 5600 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 5600 _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 5600 FME CSCC[C@H](NC=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 5600 FME CSCC[CH](NC=O)C(O)=O SMILES CACTVS 3.341 5600 FME CSCC[C@@H](C(=O)O)NC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5600 FME CSCCC(C(=O)O)NC=O SMILES 'OpenEye OEToolkits' 1.5.0 5600 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 5600 FME PYUSHNKNPOHWEZ-YFKPBYRVSA-N InChIKey InChI 1.03 5600 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 5600 FME '(2S)-2-formamido-4-methylsulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5600 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 . 5600 FME CN . CN . . C . . N 0 . . . . no no . . . . 23.308 . -6.776 . 4.291 . 2.093 0.373 -1.783 2 . 5600 FME O1 . O1 . . O . . N 0 . . . . no no . . . . 22.504 . -6.713 . 3.357 . 2.179 -0.727 -2.285 3 . 5600 FME CA . CA . . C . . S 0 . . . . no no . . . . 22.488 . -4.745 . 5.410 . -0.086 -0.264 -0.900 4 . 5600 FME CB . CB . . C . . N 0 . . . . no no . . . . 22.433 . -4.342 . 6.827 . -0.785 -0.018 0.437 5 . 5600 FME CG . CG . . C . . N 0 . . . . no no . . . . 22.198 . -5.618 . 7.751 . 0.222 -0.179 1.576 6 . 5600 FME SD . SD . . S . . N 0 . . . . no no . . . . 20.445 . -6.032 . 7.772 . -0.606 0.111 3.164 7 . 5600 FME CE . CE . . C . . N 0 . . . . no no . . . . 20.476 . -7.587 . 8.656 . 0.787 -0.138 4.297 8 . 5600 FME C . C . . C . . N 0 . . . . no no . . . . 22.699 . -3.530 . 4.487 . -1.080 -0.105 -2.023 9 . 5600 FME O . O . . O . . N 0 . . . . no no . . . . 23.804 . -3.248 . 4.077 . -1.712 -1.059 -2.408 10 . 5600 FME OXT . OXT . . O . . N 0 . . . . no yes . . . . 21.633 . -2.939 . 4.043 . -1.261 1.095 -2.593 11 . 5600 FME H . H . . H . . N 0 . . . . no no . . . . 24.363 . -5.772 . 5.567 . 0.930 1.584 -0.667 12 . 5600 FME HCN . HCN . . H . . N 0 . . . . no no . . . . 23.886 . -7.710 . 4.383 . 2.893 1.087 -1.907 13 . 5600 FME HA . HA . . H . . N 0 . . . . no no . . . . 21.489 . -5.197 . 5.204 . 0.322 -1.274 -0.917 14 . 5600 FME HB2 . HB2 . . H . . N 0 . . . . no no . . . . 23.338 . -3.766 . 7.132 . -1.593 -0.739 0.563 15 . 5600 FME HB3 . HB3 . . H . . N 0 . . . . no no . . . . 21.668 . -3.550 . 7.006 . -1.194 0.991 0.454 16 . 5600 FME HG2 . HG2 . . H . . N 0 . . . . no no . . . . 22.831 . -6.482 . 7.443 . 1.030 0.541 1.451 17 . 5600 FME HG3 . HG3 . . H . . N 0 . . . . no no . . . . 22.609 . -5.475 . 8.777 . 0.631 -1.190 1.560 18 . 5600 FME HE1 . HE1 . . H . . N 0 . . . . no no . . . . 19.390 . -7.843 . 8.669 . 0.450 0.003 5.324 19 . 5600 FME HE2 . HE2 . . H . . N 0 . . . . no no . . . . 21.148 . -8.367 . 8.230 . 1.174 -1.150 4.179 20 . 5600 FME HE3 . HE3 . . H . . N 0 . . . . no no . . . . 20.975 . -7.562 . 9.652 . 1.574 0.580 4.070 21 . 5600 FME HXT . HXT . . H . . N 0 . . . . no yes . . . . 21.763 . -2.189 . 3.473 . -1.899 1.197 -3.313 22 . 5600 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 . 5600 FME 2 . SING N CA no N 2 . 5600 FME 3 . SING N H no N 3 . 5600 FME 4 . DOUB CN O1 no N 4 . 5600 FME 5 . SING CN HCN no N 5 . 5600 FME 6 . SING CA CB no N 6 . 5600 FME 7 . SING CA C no N 7 . 5600 FME 8 . SING CA HA no N 8 . 5600 FME 9 . SING CB CG no N 9 . 5600 FME 10 . SING CB HB2 no N 10 . 5600 FME 11 . SING CB HB3 no N 11 . 5600 FME 12 . SING CG SD no N 12 . 5600 FME 13 . SING CG HG2 no N 13 . 5600 FME 14 . SING CG HG3 no N 14 . 5600 FME 15 . SING SD CE no N 15 . 5600 FME 16 . SING CE HE1 no N 16 . 5600 FME 17 . SING CE HE2 no N 17 . 5600 FME 18 . SING CE HE3 no N 18 . 5600 FME 19 . DOUB C O no N 19 . 5600 FME 20 . SING C OXT no N 20 . 5600 FME 21 . SING OXT HXT no N 21 . 5600 FME stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 5600 _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 5600 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5600 ZN [Zn++] SMILES CACTVS 3.341 5600 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5600 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5600 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5600 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5600 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 5600 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5600 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 . 5600 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5600 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'clostridium pasteurianum rubredoxin' '[U-100% 13C; U-100% 15N]' . . 1 $fMetCpRdZn . . . 1.5 2 mM . . . . 5600 1 2 'clostridium pasteurianum rubredoxin' '[U-100% 13C; U-100% 15N]' . . 2 $MetCpRdZn . . . 0.3 1 mM . . . . 5600 1 3 NaCl . . . . . . . 200 . . mM . . . . 5600 1 4 KH2PO4/K2HPO4 . . . . . . . 50 . . mM . . . . 5600 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 5600 _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 6.25 0.05 na 5600 1 temperature 298 0.5 K 5600 1 'ionic strength' 0.29 0.01 M 5600 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5600 _Software.ID 1 _Software.Name FELIX _Software.Version 2000 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5600 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5600 _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 5600 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 5600 1 2 NMR_spectrometer_2 Varian INOVA . 800 . . . 5600 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 5600 _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 . . . . . . . . . . . . . . . . . . . . . 5600 1 2 '1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5600 1 3 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5600 1 4 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5600 1 5 HCACO . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5600 1 6 '1H-13C HSQC-TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5600 1 7 '1H-13C HSQC-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5600 1 8 (HB)CB(CGCD)HD . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5600 1 9 (HB)CB(CGCDCE)HE . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5600 1 10 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5600 1 11 HCCO2 . . . . . . . . . . . 1 $sample_1 . . . 1 $Condition_1 . . . . . . . . . . . . . . . . . . . . . 5600 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 5600 _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 5600 _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 5600 _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 5600 _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 5600 _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 5600 _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 5600 _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 5600 _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 5600 _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 5600 _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 5600 _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 5600 _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 5600 _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 . . . . . . . . . 5600 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5600 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5600 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_fMetCpRdZn_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode fMetCpRdZn_shift _Assigned_chem_shift_list.Entry_ID 5600 _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 . 5600 1 2 '1H-13C HSQC' 1 $sample_1 . 5600 1 3 HNCO 1 $sample_1 . 5600 1 4 HNCACB 1 $sample_1 . 5600 1 5 HCACO 1 $sample_1 . 5600 1 6 '1H-13C HSQC-TOCSY' 1 $sample_1 . 5600 1 7 '1H-13C HSQC-NOESY' 1 $sample_1 . 5600 1 8 (HB)CB(CGCD)HD 1 $sample_1 . 5600 1 9 (HB)CB(CGCDCE)HE 1 $sample_1 . 5600 1 10 HCCH-TOCSY 1 $sample_1 . 5600 1 11 HCCO2 1 $sample_1 . 5600 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 8.14 0.01 . 1 . . . . . . . . 5600 1 2 . 1 1 1 1 FME H H 1 8.59 0.01 . 1 . . . . . . . . 5600 1 3 . 1 1 1 1 FME HA H 1 4.53 0.01 . 1 . . . . . . . . 5600 1 4 . 1 1 1 1 FME HB2 H 1 2.63 0.01 . 2 . . . . . . . . 5600 1 5 . 1 1 1 1 FME HB3 H 1 2.63 0.01 . 2 . . . . . . . . 5600 1 6 . 1 1 1 1 FME HG2 H 1 2.13 0.01 . 2 . . . . . . . . 5600 1 7 . 1 1 1 1 FME HG3 H 1 1.94 0.01 . 2 . . . . . . . . 5600 1 8 . 1 1 1 1 FME HE1 H 1 2.03 0.01 . 1 . . . . . . . . 5600 1 9 . 1 1 1 1 FME HE2 H 1 2.03 0.01 . 1 . . . . . . . . 5600 1 10 . 1 1 1 1 FME HE3 H 1 2.03 0.01 . 1 . . . . . . . . 5600 1 11 . 1 1 1 1 FME C C 13 176.03 0.05 . 1 . . . . . . . . 5600 1 12 . 1 1 1 1 FME CA C 13 54.17 0.10 . 1 . . . . . . . . 5600 1 13 . 1 1 1 1 FME CB C 13 33.09 0.10 . 1 . . . . . . . . 5600 1 14 . 1 1 1 1 FME CG C 13 27.61 0.10 . 1 . . . . . . . . 5600 1 15 . 1 1 1 1 FME CE C 13 16.83 0.10 . 1 . . . . . . . . 5600 1 16 . 1 1 1 1 FME CN C 13 167.11 0.10 . 1 . . . . . . . . 5600 1 17 . 1 1 1 1 FME N N 15 128.16 0.05 . 1 . . . . . . . . 5600 1 18 . 1 1 2 2 LYS H H 1 8.79 0.01 . 1 . . . . . . . . 5600 1 19 . 1 1 2 2 LYS HA H 1 4.36 0.01 . 1 . . . . . . . . 5600 1 20 . 1 1 2 2 LYS HB2 H 1 1.82 0.01 . 2 . . . . . . . . 5600 1 21 . 1 1 2 2 LYS HB3 H 1 1.79 0.01 . 2 . . . . . . . . 5600 1 22 . 1 1 2 2 LYS HG2 H 1 1.54 0.01 . 2 . . . . . . . . 5600 1 23 . 1 1 2 2 LYS HG3 H 1 1.44 0.01 . 2 . . . . . . . . 5600 1 24 . 1 1 2 2 LYS HD2 H 1 1.62 0.01 . 1 . . . . . . . . 5600 1 25 . 1 1 2 2 LYS HD3 H 1 1.62 0.01 . 1 . . . . . . . . 5600 1 26 . 1 1 2 2 LYS HE2 H 1 2.98 0.01 . 1 . . . . . . . . 5600 1 27 . 1 1 2 2 LYS HE3 H 1 2.98 0.01 . 1 . . . . . . . . 5600 1 28 . 1 1 2 2 LYS C C 13 176.41 0.05 . 1 . . . . . . . . 5600 1 29 . 1 1 2 2 LYS CA C 13 55.31 0.10 . 1 . . . . . . . . 5600 1 30 . 1 1 2 2 LYS CB C 13 32.93 0.10 . 1 . . . . . . . . 5600 1 31 . 1 1 2 2 LYS CG C 13 24.39 0.10 . 1 . . . . . . . . 5600 1 32 . 1 1 2 2 LYS CD C 13 28.06 0.10 . 1 . . . . . . . . 5600 1 33 . 1 1 2 2 LYS CE C 13 41.44 0.10 . 1 . . . . . . . . 5600 1 34 . 1 1 2 2 LYS N N 15 122.84 0.05 . 1 . . . . . . . . 5600 1 35 . 1 1 3 3 LYS H H 1 8.66 0.01 . 1 . . . . . . . . 5600 1 36 . 1 1 3 3 LYS HA H 1 4.42 0.01 . 1 . . . . . . . . 5600 1 37 . 1 1 3 3 LYS HB2 H 1 1.69 0.01 . 2 . . . . . . . . 5600 1 38 . 1 1 3 3 LYS HB3 H 1 1.52 0.01 . 2 . . . . . . . . 5600 1 39 . 1 1 3 3 LYS HG2 H 1 1.40 0.01 . 1 . . . . . . . . 5600 1 40 . 1 1 3 3 LYS HG3 H 1 1.40 0.01 . 1 . . . . . . . . 5600 1 41 . 1 1 3 3 LYS HD2 H 1 1.62 0.01 . 2 . . . . . . . . 5600 1 42 . 1 1 3 3 LYS HD3 H 1 1.60 0.01 . 2 . . . . . . . . 5600 1 43 . 1 1 3 3 LYS HE2 H 1 2.88 0.01 . 1 . . . . . . . . 5600 1 44 . 1 1 3 3 LYS HE3 H 1 2.88 0.01 . 1 . . . . . . . . 5600 1 45 . 1 1 3 3 LYS C C 13 175.86 0.05 . 1 . . . . . . . . 5600 1 46 . 1 1 3 3 LYS CA C 13 55.55 0.10 . 1 . . . . . . . . 5600 1 47 . 1 1 3 3 LYS CB C 13 32.80 0.10 . 1 . . . . . . . . 5600 1 48 . 1 1 3 3 LYS CG C 13 25.72 0.10 . 1 . . . . . . . . 5600 1 49 . 1 1 3 3 LYS CD C 13 28.95 0.10 . 1 . . . . . . . . 5600 1 50 . 1 1 3 3 LYS CE C 13 41.30 0.10 . 1 . . . . . . . . 5600 1 51 . 1 1 3 3 LYS N N 15 120.01 0.05 . 1 . . . . . . . . 5600 1 52 . 1 1 4 4 TYR H H 1 8.31 0.01 . 1 . . . . . . . . 5600 1 53 . 1 1 4 4 TYR HA H 1 5.08 0.01 . 1 . . . . . . . . 5600 1 54 . 1 1 4 4 TYR HB2 H 1 2.31 0.01 . 2 . . . . . . . . 5600 1 55 . 1 1 4 4 TYR HB3 H 1 2.30 0.01 . 2 . . . . . . . . 5600 1 56 . 1 1 4 4 TYR HD1 H 1 6.48 0.01 . 1 . . . . . . . . 5600 1 57 . 1 1 4 4 TYR HD2 H 1 6.48 0.01 . 1 . . . . . . . . 5600 1 58 . 1 1 4 4 TYR HE1 H 1 6.69 0.01 . 1 . . . . . . . . 5600 1 59 . 1 1 4 4 TYR HE2 H 1 6.69 0.01 . 1 . . . . . . . . 5600 1 60 . 1 1 4 4 TYR C C 13 174.35 0.05 . 1 . . . . . . . . 5600 1 61 . 1 1 4 4 TYR CA C 13 56.02 0.10 . 1 . . . . . . . . 5600 1 62 . 1 1 4 4 TYR CB C 13 43.15 0.10 . 1 . . . . . . . . 5600 1 63 . 1 1 4 4 TYR CG C 13 123.77 0.10 . 1 . . . . . . . . 5600 1 64 . 1 1 4 4 TYR CD1 C 13 131.64 0.10 . 1 . . . . . . . . 5600 1 65 . 1 1 4 4 TYR CD2 C 13 131.64 0.10 . 1 . . . . . . . . 5600 1 66 . 1 1 4 4 TYR CE1 C 13 118.28 0.10 . 1 . . . . . . . . 5600 1 67 . 1 1 4 4 TYR CE2 C 13 118.28 0.10 . 1 . . . . . . . . 5600 1 68 . 1 1 4 4 TYR CZ C 13 157.03 0.10 . 9 . . . . . . . . 5600 1 69 . 1 1 4 4 TYR N N 15 118.09 0.05 . 1 . . . . . . . . 5600 1 70 . 1 1 5 5 THR H H 1 9.61 0.01 . 1 . . . . . . . . 5600 1 71 . 1 1 5 5 THR HA H 1 5.53 0.01 . 1 . . . . . . . . 5600 1 72 . 1 1 5 5 THR HB H 1 3.68 0.01 . 1 . . . . . . . . 5600 1 73 . 1 1 5 5 THR HG21 H 1 0.99 0.01 . 1 . . . . . . . . 5600 1 74 . 1 1 5 5 THR HG22 H 1 0.99 0.01 . 1 . . . . . . . . 5600 1 75 . 1 1 5 5 THR HG23 H 1 0.99 0.01 . 1 . . . . . . . . 5600 1 76 . 1 1 5 5 THR HG1 H 1 2.49 0.01 . 1 . . . . . . . . 5600 1 77 . 1 1 5 5 THR C C 13 171.55 0.05 . 1 . . . . . . . . 5600 1 78 . 1 1 5 5 THR CA C 13 57.75 0.10 . 1 . . . . . . . . 5600 1 79 . 1 1 5 5 THR CB C 13 70.64 0.10 . 1 . . . . . . . . 5600 1 80 . 1 1 5 5 THR CG2 C 13 19.44 0.10 . 1 . . . . . . . . 5600 1 81 . 1 1 5 5 THR N N 15 115.79 0.05 . 1 . . . . . . . . 5600 1 82 . 1 1 6 6 CYS H H 1 9.15 0.01 . 1 . . . . . . . . 5600 1 83 . 1 1 6 6 CYS HA H 1 2.79 0.01 . 1 . . . . . . . . 5600 1 84 . 1 1 6 6 CYS HB2 H 1 2.98 0.01 . 2 . . . . . . . . 5600 1 85 . 1 1 6 6 CYS HB3 H 1 2.53 0.01 . 2 . . . . . . . . 5600 1 86 . 1 1 6 6 CYS C C 13 178.72 0.05 . 1 . . . . . . . . 5600 1 87 . 1 1 6 6 CYS CA C 13 59.81 0.10 . 1 . . . . . . . . 5600 1 88 . 1 1 6 6 CYS CB C 13 30.26 0.10 . 1 . . . . . . . . 5600 1 89 . 1 1 6 6 CYS N N 15 132.66 0.05 . 1 . . . . . . . . 5600 1 90 . 1 1 7 7 THR H H 1 8.25 0.01 . 1 . . . . . . . . 5600 1 91 . 1 1 7 7 THR HA H 1 4.04 0.01 . 1 . . . . . . . . 5600 1 92 . 1 1 7 7 THR HB H 1 4.35 0.01 . 1 . . . . . . . . 5600 1 93 . 1 1 7 7 THR HG21 H 1 1.30 0.01 . 1 . . . . . . . . 5600 1 94 . 1 1 7 7 THR HG22 H 1 1.30 0.01 . 1 . . . . . . . . 5600 1 95 . 1 1 7 7 THR HG23 H 1 1.30 0.01 . 1 . . . . . . . . 5600 1 96 . 1 1 7 7 THR C C 13 174.30 0.05 . 1 . . . . . . . . 5600 1 97 . 1 1 7 7 THR CA C 13 63.74 0.10 . 1 . . . . . . . . 5600 1 98 . 1 1 7 7 THR CB C 13 69.07 0.10 . 1 . . . . . . . . 5600 1 99 . 1 1 7 7 THR CG2 C 13 21.27 0.10 . 1 . . . . . . . . 5600 1 100 . 1 1 7 7 THR N N 15 122.01 0.05 . 1 . . . . . . . . 5600 1 101 . 1 1 8 8 VAL H H 1 9.10 0.01 . 1 . . . . . . . . 5600 1 102 . 1 1 8 8 VAL HA H 1 3.95 0.01 . 1 . . . . . . . . 5600 1 103 . 1 1 8 8 VAL HB H 1 2.41 0.01 . 1 . . . . . . . . 5600 1 104 . 1 1 8 8 VAL HG11 H 1 0.91 0.01 . 2 . . . . . . . . 5600 1 105 . 1 1 8 8 VAL HG12 H 1 0.91 0.01 . 2 . . . . . . . . 5600 1 106 . 1 1 8 8 VAL HG13 H 1 0.91 0.01 . 2 . . . . . . . . 5600 1 107 . 1 1 8 8 VAL HG21 H 1 0.85 0.01 . 2 . . . . . . . . 5600 1 108 . 1 1 8 8 VAL HG22 H 1 0.85 0.01 . 2 . . . . . . . . 5600 1 109 . 1 1 8 8 VAL HG23 H 1 0.85 0.01 . 2 . . . . . . . . 5600 1 110 . 1 1 8 8 VAL C C 13 178.04 0.05 . 1 . . . . . . . . 5600 1 111 . 1 1 8 8 VAL CA C 13 65.16 0.10 . 1 . . . . . . . . 5600 1 112 . 1 1 8 8 VAL CB C 13 30.88 0.10 . 1 . . . . . . . . 5600 1 113 . 1 1 8 8 VAL CG1 C 13 21.99 0.10 . 2 . . . . . . . . 5600 1 114 . 1 1 8 8 VAL CG2 C 13 20.80 0.10 . 2 . . . . . . . . 5600 1 115 . 1 1 8 8 VAL N N 15 126.31 0.05 . 1 . . . . . . . . 5600 1 116 . 1 1 9 9 CYS H H 1 9.48 0.01 . 1 . . . . . . . . 5600 1 117 . 1 1 9 9 CYS HA H 1 4.97 0.01 . 1 . . . . . . . . 5600 1 118 . 1 1 9 9 CYS HB2 H 1 3.22 0.01 . 2 . . . . . . . . 5600 1 119 . 1 1 9 9 CYS HB3 H 1 2.49 0.01 . 2 . . . . . . . . 5600 1 120 . 1 1 9 9 CYS C C 13 177.71 0.05 . 1 . . . . . . . . 5600 1 121 . 1 1 9 9 CYS CA C 13 58.55 0.10 . 1 . . . . . . . . 5600 1 122 . 1 1 9 9 CYS CB C 13 32.97 0.10 . 1 . . . . . . . . 5600 1 123 . 1 1 9 9 CYS N N 15 122.90 0.05 . 1 . . . . . . . . 5600 1 124 . 1 1 10 10 GLY H H 1 7.86 0.01 . 1 . . . . . . . . 5600 1 125 . 1 1 10 10 GLY HA2 H 1 4.23 0.01 . 2 . . . . . . . . 5600 1 126 . 1 1 10 10 GLY HA3 H 1 3.69 0.01 . 2 . . . . . . . . 5600 1 127 . 1 1 10 10 GLY C C 13 174.19 0.05 . 1 . . . . . . . . 5600 1 128 . 1 1 10 10 GLY CA C 13 45.11 0.10 . 1 . . . . . . . . 5600 1 129 . 1 1 10 10 GLY N N 15 113.24 0.05 . 1 . . . . . . . . 5600 1 130 . 1 1 11 11 TYR H H 1 9.22 0.01 . 1 . . . . . . . . 5600 1 131 . 1 1 11 11 TYR HA H 1 4.19 0.01 . 1 . . . . . . . . 5600 1 132 . 1 1 11 11 TYR HB2 H 1 3.19 0.01 . 2 . . . . . . . . 5600 1 133 . 1 1 11 11 TYR HB3 H 1 3.03 0.01 . 2 . . . . . . . . 5600 1 134 . 1 1 11 11 TYR HD1 H 1 7.35 0.01 . 1 . . . . . . . . 5600 1 135 . 1 1 11 11 TYR HD2 H 1 7.35 0.01 . 1 . . . . . . . . 5600 1 136 . 1 1 11 11 TYR HE2 H 1 7.11 0.01 . 1 . . . . . . . . 5600 1 137 . 1 1 11 11 TYR C C 13 174.02 0.05 . 1 . . . . . . . . 5600 1 138 . 1 1 11 11 TYR CA C 13 59.97 0.10 . 1 . . . . . . . . 5600 1 139 . 1 1 11 11 TYR CB C 13 39.44 0.10 . 1 . . . . . . . . 5600 1 140 . 1 1 11 11 TYR CG C 13 121.07 0.10 . 1 . . . . . . . . 5600 1 141 . 1 1 11 11 TYR CD1 C 13 133.05 0.10 . 1 . . . . . . . . 5600 1 142 . 1 1 11 11 TYR CD2 C 13 133.05 0.10 . 1 . . . . . . . . 5600 1 143 . 1 1 11 11 TYR CE1 C 13 118.40 0.10 . 1 . . . . . . . . 5600 1 144 . 1 1 11 11 TYR CE2 C 13 118.40 0.10 . 1 . . . . . . . . 5600 1 145 . 1 1 11 11 TYR CZ C 13 158.91 0.10 . 9 . . . . . . . . 5600 1 146 . 1 1 11 11 TYR N N 15 127.18 0.05 . 1 . . . . . . . . 5600 1 147 . 1 1 12 12 ILE H H 1 7.39 0.01 . 1 . . . . . . . . 5600 1 148 . 1 1 12 12 ILE HA H 1 4.54 0.01 . 1 . . . . . . . . 5600 1 149 . 1 1 12 12 ILE HB H 1 1.51 0.01 . 1 . . . . . . . . 5600 1 150 . 1 1 12 12 ILE HG12 H 1 0.63 0.01 . 2 . . . . . . . . 5600 1 151 . 1 1 12 12 ILE HG13 H 1 1.69 0.01 . 2 . . . . . . . . 5600 1 152 . 1 1 12 12 ILE HG21 H 1 0.88 0.01 . 1 . . . . . . . . 5600 1 153 . 1 1 12 12 ILE HG22 H 1 0.88 0.01 . 1 . . . . . . . . 5600 1 154 . 1 1 12 12 ILE HG23 H 1 0.88 0.01 . 1 . . . . . . . . 5600 1 155 . 1 1 12 12 ILE HD11 H 1 0.79 0.01 . 1 . . . . . . . . 5600 1 156 . 1 1 12 12 ILE HD12 H 1 0.79 0.01 . 1 . . . . . . . . 5600 1 157 . 1 1 12 12 ILE HD13 H 1 0.79 0.01 . 1 . . . . . . . . 5600 1 158 . 1 1 12 12 ILE C C 13 174.78 0.05 . 1 . . . . . . . . 5600 1 159 . 1 1 12 12 ILE CA C 13 59.22 0.10 . 1 . . . . . . . . 5600 1 160 . 1 1 12 12 ILE CB C 13 39.28 0.10 . 1 . . . . . . . . 5600 1 161 . 1 1 12 12 ILE CG1 C 13 16.83 0.10 . 1 . . . . . . . . 5600 1 162 . 1 1 12 12 ILE CG2 C 13 26.63 0.10 . 1 . . . . . . . . 5600 1 163 . 1 1 12 12 ILE CD1 C 13 12.44 0.10 . 1 . . . . . . . . 5600 1 164 . 1 1 12 12 ILE N N 15 128.48 0.05 . 1 . . . . . . . . 5600 1 165 . 1 1 13 13 TYR H H 1 9.53 0.01 . 1 . . . . . . . . 5600 1 166 . 1 1 13 13 TYR HA H 1 4.49 0.01 . 1 . . . . . . . . 5600 1 167 . 1 1 13 13 TYR HB2 H 1 3.18 0.01 . 2 . . . . . . . . 5600 1 168 . 1 1 13 13 TYR HB3 H 1 3.02 0.01 . 2 . . . . . . . . 5600 1 169 . 1 1 13 13 TYR HD1 H 1 7.18 0.01 . 1 . . . . . . . . 5600 1 170 . 1 1 13 13 TYR HD2 H 1 7.18 0.01 . 1 . . . . . . . . 5600 1 171 . 1 1 13 13 TYR HE2 H 1 6.38 0.01 . 1 . . . . . . . . 5600 1 172 . 1 1 13 13 TYR C C 13 173.22 0.05 . 1 . . . . . . . . 5600 1 173 . 1 1 13 13 TYR CA C 13 57.56 0.10 . 1 . . . . . . . . 5600 1 174 . 1 1 13 13 TYR CB C 13 38.54 0.10 . 1 . . . . . . . . 5600 1 175 . 1 1 13 13 TYR CG C 13 121.07 0.10 . 1 . . . . . . . . 5600 1 176 . 1 1 13 13 TYR CD1 C 13 132.99 0.10 . 1 . . . . . . . . 5600 1 177 . 1 1 13 13 TYR CD2 C 13 132.99 0.10 . 1 . . . . . . . . 5600 1 178 . 1 1 13 13 TYR CE1 C 13 116.35 0.10 . 1 . . . . . . . . 5600 1 179 . 1 1 13 13 TYR CE2 C 13 116.35 0.10 . 1 . . . . . . . . 5600 1 180 . 1 1 13 13 TYR N N 15 126.34 0.05 . 1 . . . . . . . . 5600 1 181 . 1 1 14 14 ASN H H 1 8.52 0.01 . 1 . . . . . . . . 5600 1 182 . 1 1 14 14 ASN HA H 1 5.08 0.01 . 1 . . . . . . . . 5600 1 183 . 1 1 14 14 ASN HB2 H 1 3.07 0.01 . 2 . . . . . . . . 5600 1 184 . 1 1 14 14 ASN HB3 H 1 2.53 0.01 . 2 . . . . . . . . 5600 1 185 . 1 1 14 14 ASN HD21 H 1 7.52 0.01 . 2 . . . . . . . . 5600 1 186 . 1 1 14 14 ASN HD22 H 1 7.20 0.01 . 2 . . . . . . . . 5600 1 187 . 1 1 14 14 ASN C C 13 174.33 0.05 . 1 . . . . . . . . 5600 1 188 . 1 1 14 14 ASN CA C 13 47.26 0.10 . 1 . . . . . . . . 5600 1 189 . 1 1 14 14 ASN CB C 13 39.11 0.10 . 1 . . . . . . . . 5600 1 190 . 1 1 14 14 ASN CG C 13 176.78 0.10 . 1 . . . . . . . . 5600 1 191 . 1 1 14 14 ASN N N 15 126.87 0.05 . 1 . . . . . . . . 5600 1 192 . 1 1 14 14 ASN ND2 N 15 113.03 0.05 . 1 . . . . . . . . 5600 1 193 . 1 1 15 15 PRO HA H 1 4.04 0.01 . 1 . . . . . . . . 5600 1 194 . 1 1 15 15 PRO HB2 H 1 2.44 0.01 . 2 . . . . . . . . 5600 1 195 . 1 1 15 15 PRO HB3 H 1 1.77 0.01 . 2 . . . . . . . . 5600 1 196 . 1 1 15 15 PRO HG2 H 1 2.12 0.01 . 2 . . . . . . . . 5600 1 197 . 1 1 15 15 PRO HG3 H 1 1.90 0.01 . 2 . . . . . . . . 5600 1 198 . 1 1 15 15 PRO HD2 H 1 3.79 0.01 . 2 . . . . . . . . 5600 1 199 . 1 1 15 15 PRO HD3 H 1 3.62 0.01 . 2 . . . . . . . . 5600 1 200 . 1 1 15 15 PRO C C 13 177.17 0.05 . 1 . . . . . . . . 5600 1 201 . 1 1 15 15 PRO CA C 13 63.98 0.10 . 1 . . . . . . . . 5600 1 202 . 1 1 15 15 PRO CB C 13 31.93 0.10 . 1 . . . . . . . . 5600 1 203 . 1 1 15 15 PRO CG C 13 27.06 0.10 . 1 . . . . . . . . 5600 1 204 . 1 1 15 15 PRO CD C 13 50.27 0.10 . 1 . . . . . . . . 5600 1 205 . 1 1 15 15 PRO N N 15 137.89 0.05 . 1 . . . . . . . . 5600 1 206 . 1 1 16 16 GLU H H 1 7.60 0.01 . 1 . . . . . . . . 5600 1 207 . 1 1 16 16 GLU HA H 1 3.82 0.01 . 1 . . . . . . . . 5600 1 208 . 1 1 16 16 GLU HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5600 1 209 . 1 1 16 16 GLU HB3 H 1 1.83 0.01 . 2 . . . . . . . . 5600 1 210 . 1 1 16 16 GLU HG2 H 1 2.27 0.01 . 2 . . . . . . . . 5600 1 211 . 1 1 16 16 GLU HG3 H 1 2.18 0.01 . 2 . . . . . . . . 5600 1 212 . 1 1 16 16 GLU C C 13 177.40 0.05 . 1 . . . . . . . . 5600 1 213 . 1 1 16 16 GLU CA C 13 58.46 0.10 . 1 . . . . . . . . 5600 1 214 . 1 1 16 16 GLU CB C 13 28.64 0.10 . 1 . . . . . . . . 5600 1 215 . 1 1 16 16 GLU CG C 13 35.10 0.10 . 1 . . . . . . . . 5600 1 216 . 1 1 16 16 GLU CD C 13 183.70 0.10 . 1 . . . . . . . . 5600 1 217 . 1 1 16 16 GLU N N 15 113.95 0.05 . 1 . . . . . . . . 5600 1 218 . 1 1 17 17 ASP H H 1 7.19 0.01 . 1 . . . . . . . . 5600 1 219 . 1 1 17 17 ASP HA H 1 4.67 0.01 . 1 . . . . . . . . 5600 1 220 . 1 1 17 17 ASP HB2 H 1 2.76 0.01 . 2 . . . . . . . . 5600 1 221 . 1 1 17 17 ASP HB3 H 1 2.68 0.01 . 2 . . . . . . . . 5600 1 222 . 1 1 17 17 ASP C C 13 178.22 0.05 . 1 . . . . . . . . 5600 1 223 . 1 1 17 17 ASP CA C 13 54.27 0.10 . 1 . . . . . . . . 5600 1 224 . 1 1 17 17 ASP CB C 13 41.77 0.10 . 1 . . . . . . . . 5600 1 225 . 1 1 17 17 ASP CG C 13 178.64 0.10 . 1 . . . . . . . . 5600 1 226 . 1 1 17 17 ASP N N 15 116.03 0.05 . 1 . . . . . . . . 5600 1 227 . 1 1 18 18 GLY H H 1 8.01 0.01 . 1 . . . . . . . . 5600 1 228 . 1 1 18 18 GLY HA2 H 1 4.00 0.01 . 2 . . . . . . . . 5600 1 229 . 1 1 18 18 GLY HA3 H 1 3.59 0.01 . 2 . . . . . . . . 5600 1 230 . 1 1 18 18 GLY C C 13 173.48 0.05 . 1 . . . . . . . . 5600 1 231 . 1 1 18 18 GLY CA C 13 43.84 0.10 . 1 . . . . . . . . 5600 1 232 . 1 1 18 18 GLY N N 15 105.62 0.05 . 1 . . . . . . . . 5600 1 233 . 1 1 19 19 ASP H H 1 8.56 0.01 . 1 . . . . . . . . 5600 1 234 . 1 1 19 19 ASP HA H 1 5.20 0.01 . 1 . . . . . . . . 5600 1 235 . 1 1 19 19 ASP HB2 H 1 3.08 0.01 . 2 . . . . . . . . 5600 1 236 . 1 1 19 19 ASP HB3 H 1 2.90 0.01 . 2 . . . . . . . . 5600 1 237 . 1 1 19 19 ASP C C 13 174.99 0.05 . 1 . . . . . . . . 5600 1 238 . 1 1 19 19 ASP CA C 13 52.83 0.10 . 1 . . . . . . . . 5600 1 239 . 1 1 19 19 ASP CB C 13 40.37 0.10 . 1 . . . . . . . . 5600 1 240 . 1 1 19 19 ASP CG C 13 179.25 0.10 . 1 . . . . . . . . 5600 1 241 . 1 1 19 19 ASP N N 15 117.72 0.05 . 1 . . . . . . . . 5600 1 242 . 1 1 20 20 PRO HA H 1 4.11 0.01 . 1 . . . . . . . . 5600 1 243 . 1 1 20 20 PRO HB2 H 1 2.34 0.01 . 2 . . . . . . . . 5600 1 244 . 1 1 20 20 PRO HB3 H 1 2.16 0.01 . 2 . . . . . . . . 5600 1 245 . 1 1 20 20 PRO HG2 H 1 2.11 0.01 . 2 . . . . . . . . 5600 1 246 . 1 1 20 20 PRO HG3 H 1 1.91 0.01 . 2 . . . . . . . . 5600 1 247 . 1 1 20 20 PRO HD2 H 1 3.97 0.01 . 2 . . . . . . . . 5600 1 248 . 1 1 20 20 PRO HD3 H 1 3.88 0.01 . 2 . . . . . . . . 5600 1 249 . 1 1 20 20 PRO C C 13 179.80 0.05 . 1 . . . . . . . . 5600 1 250 . 1 1 20 20 PRO CA C 13 65.34 0.10 . 1 . . . . . . . . 5600 1 251 . 1 1 20 20 PRO CB C 13 31.25 0.10 . 1 . . . . . . . . 5600 1 252 . 1 1 20 20 PRO CG C 13 26.99 0.10 . 1 . . . . . . . . 5600 1 253 . 1 1 20 20 PRO CD C 13 50.24 0.10 . 1 . . . . . . . . 5600 1 254 . 1 1 20 20 PRO N N 15 141.67 0.05 . 1 . . . . . . . . 5600 1 255 . 1 1 21 21 ASP H H 1 9.40 0.01 . 1 . . . . . . . . 5600 1 256 . 1 1 21 21 ASP HA H 1 4.46 0.01 . 1 . . . . . . . . 5600 1 257 . 1 1 21 21 ASP HB2 H 1 2.70 0.01 . 1 . . . . . . . . 5600 1 258 . 1 1 21 21 ASP HB3 H 1 2.70 0.01 . 1 . . . . . . . . 5600 1 259 . 1 1 21 21 ASP C C 13 176.93 0.05 . 1 . . . . . . . . 5600 1 260 . 1 1 21 21 ASP CA C 13 56.32 0.10 . 1 . . . . . . . . 5600 1 261 . 1 1 21 21 ASP CB C 13 39.32 0.10 . 1 . . . . . . . . 5600 1 262 . 1 1 21 21 ASP CG C 13 178.29 0.10 . 1 . . . . . . . . 5600 1 263 . 1 1 21 21 ASP N N 15 120.56 0.05 . 1 . . . . . . . . 5600 1 264 . 1 1 22 22 ASN H H 1 7.71 0.01 . 1 . . . . . . . . 5600 1 265 . 1 1 22 22 ASN HA H 1 5.12 0.01 . 1 . . . . . . . . 5600 1 266 . 1 1 22 22 ASN HB2 H 1 3.00 0.01 . 2 . . . . . . . . 5600 1 267 . 1 1 22 22 ASN HB3 H 1 2.98 0.01 . 2 . . . . . . . . 5600 1 268 . 1 1 22 22 ASN HD21 H 1 9.30 0.01 . 2 . . . . . . . . 5600 1 269 . 1 1 22 22 ASN HD22 H 1 7.04 0.01 . 2 . . . . . . . . 5600 1 270 . 1 1 22 22 ASN C C 13 175.42 0.05 . 1 . . . . . . . . 5600 1 271 . 1 1 22 22 ASN CA C 13 51.83 0.10 . 1 . . . . . . . . 5600 1 272 . 1 1 22 22 ASN CB C 13 38.76 0.10 . 1 . . . . . . . . 5600 1 273 . 1 1 22 22 ASN CG C 13 178.15 0.10 . 1 . . . . . . . . 5600 1 274 . 1 1 22 22 ASN N N 15 114.48 0.05 . 1 . . . . . . . . 5600 1 275 . 1 1 22 22 ASN ND2 N 15 120.09 0.05 . 1 . . . . . . . . 5600 1 276 . 1 1 23 23 GLY H H 1 7.61 0.01 . 1 . . . . . . . . 5600 1 277 . 1 1 23 23 GLY HA2 H 1 4.12 0.01 . 2 . . . . . . . . 5600 1 278 . 1 1 23 23 GLY HA3 H 1 3.81 0.01 . 2 . . . . . . . . 5600 1 279 . 1 1 23 23 GLY C C 13 173.91 0.05 . 1 . . . . . . . . 5600 1 280 . 1 1 23 23 GLY CA C 13 45.76 0.10 . 1 . . . . . . . . 5600 1 281 . 1 1 23 23 GLY N N 15 104.96 0.05 . 1 . . . . . . . . 5600 1 282 . 1 1 24 24 VAL H H 1 7.45 0.01 . 1 . . . . . . . . 5600 1 283 . 1 1 24 24 VAL HA H 1 4.15 0.01 . 1 . . . . . . . . 5600 1 284 . 1 1 24 24 VAL HB H 1 1.89 0.01 . 1 . . . . . . . . 5600 1 285 . 1 1 24 24 VAL HG11 H 1 0.77 0.01 . 2 . . . . . . . . 5600 1 286 . 1 1 24 24 VAL HG12 H 1 0.77 0.01 . 2 . . . . . . . . 5600 1 287 . 1 1 24 24 VAL HG13 H 1 0.77 0.01 . 2 . . . . . . . . 5600 1 288 . 1 1 24 24 VAL HG21 H 1 0.62 0.01 . 2 . . . . . . . . 5600 1 289 . 1 1 24 24 VAL HG22 H 1 0.62 0.01 . 2 . . . . . . . . 5600 1 290 . 1 1 24 24 VAL HG23 H 1 0.62 0.01 . 2 . . . . . . . . 5600 1 291 . 1 1 24 24 VAL C C 13 175.94 0.05 . 1 . . . . . . . . 5600 1 292 . 1 1 24 24 VAL CA C 13 60.48 0.10 . 1 . . . . . . . . 5600 1 293 . 1 1 24 24 VAL CB C 13 30.95 0.10 . 1 . . . . . . . . 5600 1 294 . 1 1 24 24 VAL CG1 C 13 20.87 0.10 . 2 . . . . . . . . 5600 1 295 . 1 1 24 24 VAL CG2 C 13 19.88 0.10 . 2 . . . . . . . . 5600 1 296 . 1 1 24 24 VAL N N 15 121.67 0.05 . 1 . . . . . . . . 5600 1 297 . 1 1 25 25 ASN H H 1 8.83 0.01 . 1 . . . . . . . . 5600 1 298 . 1 1 25 25 ASN HA H 1 4.82 0.01 . 1 . . . . . . . . 5600 1 299 . 1 1 25 25 ASN HB2 H 1 2.75 0.01 . 2 . . . . . . . . 5600 1 300 . 1 1 25 25 ASN HB3 H 1 2.43 0.01 . 2 . . . . . . . . 5600 1 301 . 1 1 25 25 ASN HD21 H 1 7.66 0.01 . 2 . . . . . . . . 5600 1 302 . 1 1 25 25 ASN HD22 H 1 6.98 0.01 . 2 . . . . . . . . 5600 1 303 . 1 1 25 25 ASN CA C 13 51.79 0.10 . 1 . . . . . . . . 5600 1 304 . 1 1 25 25 ASN CB C 13 36.17 0.10 . 1 . . . . . . . . 5600 1 305 . 1 1 25 25 ASN CG C 13 175.81 0.10 . 1 . . . . . . . . 5600 1 306 . 1 1 25 25 ASN N N 15 127.54 0.05 . 1 . . . . . . . . 5600 1 307 . 1 1 25 25 ASN ND2 N 15 113.22 0.05 . 1 . . . . . . . . 5600 1 308 . 1 1 26 26 PRO HA H 1 3.72 0.01 . 1 . . . . . . . . 5600 1 309 . 1 1 26 26 PRO HB2 H 1 2.46 0.01 . 2 . . . . . . . . 5600 1 310 . 1 1 26 26 PRO HB3 H 1 1.77 0.01 . 2 . . . . . . . . 5600 1 311 . 1 1 26 26 PRO HG2 H 1 2.12 0.01 . 2 . . . . . . . . 5600 1 312 . 1 1 26 26 PRO HG3 H 1 2.06 0.01 . 2 . . . . . . . . 5600 1 313 . 1 1 26 26 PRO HD2 H 1 3.78 0.01 . 2 . . . . . . . . 5600 1 314 . 1 1 26 26 PRO HD3 H 1 3.63 0.01 . 2 . . . . . . . . 5600 1 315 . 1 1 26 26 PRO C C 13 176.36 0.05 . 1 . . . . . . . . 5600 1 316 . 1 1 26 26 PRO CA C 13 64.04 0.10 . 1 . . . . . . . . 5600 1 317 . 1 1 26 26 PRO CB C 13 30.61 0.10 . 1 . . . . . . . . 5600 1 318 . 1 1 26 26 PRO CG C 13 26.99 0.10 . 1 . . . . . . . . 5600 1 319 . 1 1 26 26 PRO CD C 13 50.74 0.10 . 1 . . . . . . . . 5600 1 320 . 1 1 26 26 PRO N N 15 136.30 0.05 . 1 . . . . . . . . 5600 1 321 . 1 1 27 27 GLY H H 1 8.70 0.01 . 1 . . . . . . . . 5600 1 322 . 1 1 27 27 GLY HA2 H 1 4.12 0.01 . 2 . . . . . . . . 5600 1 323 . 1 1 27 27 GLY HA3 H 1 3.43 0.01 . 2 . . . . . . . . 5600 1 324 . 1 1 27 27 GLY C C 13 173.89 0.05 . 1 . . . . . . . . 5600 1 325 . 1 1 27 27 GLY CA C 13 44.74 0.10 . 1 . . . . . . . . 5600 1 326 . 1 1 27 27 GLY N N 15 112.70 0.05 . 1 . . . . . . . . 5600 1 327 . 1 1 28 28 THR H H 1 7.02 0.01 . 1 . . . . . . . . 5600 1 328 . 1 1 28 28 THR HA H 1 4.16 0.01 . 1 . . . . . . . . 5600 1 329 . 1 1 28 28 THR HB H 1 3.76 0.01 . 1 . . . . . . . . 5600 1 330 . 1 1 28 28 THR HG21 H 1 1.01 0.01 . 1 . . . . . . . . 5600 1 331 . 1 1 28 28 THR HG22 H 1 1.01 0.01 . 1 . . . . . . . . 5600 1 332 . 1 1 28 28 THR HG23 H 1 1.01 0.01 . 1 . . . . . . . . 5600 1 333 . 1 1 28 28 THR C C 13 173.66 0.05 . 1 . . . . . . . . 5600 1 334 . 1 1 28 28 THR CA C 13 61.89 0.10 . 1 . . . . . . . . 5600 1 335 . 1 1 28 28 THR CB C 13 68.55 0.10 . 1 . . . . . . . . 5600 1 336 . 1 1 28 28 THR CG2 C 13 20.17 0.10 . 1 . . . . . . . . 5600 1 337 . 1 1 28 28 THR N N 15 115.99 0.05 . 1 . . . . . . . . 5600 1 338 . 1 1 29 29 ASP H H 1 9.37 0.01 . 1 . . . . . . . . 5600 1 339 . 1 1 29 29 ASP HA H 1 4.55 0.01 . 1 . . . . . . . . 5600 1 340 . 1 1 29 29 ASP HB2 H 1 2.65 0.01 . 2 . . . . . . . . 5600 1 341 . 1 1 29 29 ASP HB3 H 1 2.61 0.01 . 2 . . . . . . . . 5600 1 342 . 1 1 29 29 ASP C C 13 177.00 0.05 . 1 . . . . . . . . 5600 1 343 . 1 1 29 29 ASP CA C 13 54.31 0.10 . 1 . . . . . . . . 5600 1 344 . 1 1 29 29 ASP CB C 13 42.26 0.10 . 1 . . . . . . . . 5600 1 345 . 1 1 29 29 ASP CG C 13 179.74 0.10 . 1 . . . . . . . . 5600 1 346 . 1 1 29 29 ASP N N 15 132.24 0.05 . 1 . . . . . . . . 5600 1 347 . 1 1 30 30 PHE H H 1 9.62 0.01 . 1 . . . . . . . . 5600 1 348 . 1 1 30 30 PHE HA H 1 3.20 0.01 . 1 . . . . . . . . 5600 1 349 . 1 1 30 30 PHE HB2 H 1 2.68 0.01 . 1 . . . . . . . . 5600 1 350 . 1 1 30 30 PHE HB3 H 1 2.16 0.01 . 1 . . . . . . . . 5600 1 351 . 1 1 30 30 PHE HD1 H 1 5.89 0.01 . 1 . . . . . . . . 5600 1 352 . 1 1 30 30 PHE HD2 H 1 5.89 0.01 . 1 . . . . . . . . 5600 1 353 . 1 1 30 30 PHE HE1 H 1 6.40 0.01 . 1 . . . . . . . . 5600 1 354 . 1 1 30 30 PHE HE2 H 1 6.40 0.01 . 1 . . . . . . . . 5600 1 355 . 1 1 30 30 PHE HZ H 1 6.68 0.01 . 1 . . . . . . . . 5600 1 356 . 1 1 30 30 PHE C C 13 177.96 0.05 . 1 . . . . . . . . 5600 1 357 . 1 1 30 30 PHE CA C 13 60.93 0.10 . 1 . . . . . . . . 5600 1 358 . 1 1 30 30 PHE CB C 13 41.15 0.10 . 1 . . . . . . . . 5600 1 359 . 1 1 30 30 PHE CG C 13 128.68 0.10 . 1 . . . . . . . . 5600 1 360 . 1 1 30 30 PHE CD1 C 13 130.61 0.10 . 1 . . . . . . . . 5600 1 361 . 1 1 30 30 PHE CD2 C 13 130.61 0.10 . 1 . . . . . . . . 5600 1 362 . 1 1 30 30 PHE CE1 C 13 129.52 0.10 . 1 . . . . . . . . 5600 1 363 . 1 1 30 30 PHE CE2 C 13 129.52 0.10 . 1 . . . . . . . . 5600 1 364 . 1 1 30 30 PHE CZ C 13 129.19 0.10 . 1 . . . . . . . . 5600 1 365 . 1 1 30 30 PHE N N 15 128.87 0.05 . 1 . . . . . . . . 5600 1 366 . 1 1 31 31 LYS H H 1 8.94 0.01 . 1 . . . . . . . . 5600 1 367 . 1 1 31 31 LYS HA H 1 3.75 0.01 . 1 . . . . . . . . 5600 1 368 . 1 1 31 31 LYS HB2 H 1 1.75 0.01 . 2 . . . . . . . . 5600 1 369 . 1 1 31 31 LYS HB3 H 1 1.67 0.01 . 2 . . . . . . . . 5600 1 370 . 1 1 31 31 LYS HG2 H 1 1.37 0.01 . 2 . . . . . . . . 5600 1 371 . 1 1 31 31 LYS HG3 H 1 1.31 0.01 . 2 . . . . . . . . 5600 1 372 . 1 1 31 31 LYS HD2 H 1 1.68 0.01 . 2 . . . . . . . . 5600 1 373 . 1 1 31 31 LYS HD3 H 1 1.63 0.01 . 2 . . . . . . . . 5600 1 374 . 1 1 31 31 LYS HE2 H 1 3.02 0.01 . 2 . . . . . . . . 5600 1 375 . 1 1 31 31 LYS HE3 H 1 2.98 0.01 . 2 . . . . . . . . 5600 1 376 . 1 1 31 31 LYS C C 13 176.81 0.05 . 1 . . . . . . . . 5600 1 377 . 1 1 31 31 LYS CA C 13 57.86 0.10 . 1 . . . . . . . . 5600 1 378 . 1 1 31 31 LYS CB C 13 30.47 0.10 . 1 . . . . . . . . 5600 1 379 . 1 1 31 31 LYS CG C 13 23.76 0.10 . 1 . . . . . . . . 5600 1 380 . 1 1 31 31 LYS CD C 13 28.31 0.10 . 1 . . . . . . . . 5600 1 381 . 1 1 31 31 LYS CE C 13 41.35 0.10 . 1 . . . . . . . . 5600 1 382 . 1 1 31 31 LYS N N 15 115.32 0.05 . 1 . . . . . . . . 5600 1 383 . 1 1 32 32 ASP H H 1 7.72 0.01 . 1 . . . . . . . . 5600 1 384 . 1 1 32 32 ASP HA H 1 4.51 0.01 . 1 . . . . . . . . 5600 1 385 . 1 1 32 32 ASP HB2 H 1 2.72 0.01 . 2 . . . . . . . . 5600 1 386 . 1 1 32 32 ASP HB3 H 1 2.47 0.01 . 2 . . . . . . . . 5600 1 387 . 1 1 32 32 ASP C C 13 176.29 0.05 . 1 . . . . . . . . 5600 1 388 . 1 1 32 32 ASP CA C 13 53.66 0.10 . 1 . . . . . . . . 5600 1 389 . 1 1 32 32 ASP CB C 13 41.02 0.10 . 1 . . . . . . . . 5600 1 390 . 1 1 32 32 ASP CG C 13 179.99 0.10 . 1 . . . . . . . . 5600 1 391 . 1 1 32 32 ASP N N 15 116.92 0.05 . 1 . . . . . . . . 5600 1 392 . 1 1 33 33 ILE H H 1 6.81 0.01 . 1 . . . . . . . . 5600 1 393 . 1 1 33 33 ILE HA H 1 3.55 0.01 . 1 . . . . . . . . 5600 1 394 . 1 1 33 33 ILE HB H 1 0.54 0.01 . 1 . . . . . . . . 5600 1 395 . 1 1 33 33 ILE HG12 H 1 0.96 0.01 . 2 . . . . . . . . 5600 1 396 . 1 1 33 33 ILE HG13 H 1 0.17 0.01 . 2 . . . . . . . . 5600 1 397 . 1 1 33 33 ILE HG21 H 1 0.04 0.01 . 1 . . . . . . . . 5600 1 398 . 1 1 33 33 ILE HG22 H 1 0.04 0.01 . 1 . . . . . . . . 5600 1 399 . 1 1 33 33 ILE HG23 H 1 0.04 0.01 . 1 . . . . . . . . 5600 1 400 . 1 1 33 33 ILE HD11 H 1 -1.22 0.01 . 1 . . . . . . . . 5600 1 401 . 1 1 33 33 ILE HD12 H 1 -1.22 0.01 . 1 . . . . . . . . 5600 1 402 . 1 1 33 33 ILE HD13 H 1 -1.22 0.01 . 1 . . . . . . . . 5600 1 403 . 1 1 33 33 ILE C C 13 174.54 0.05 . 1 . . . . . . . . 5600 1 404 . 1 1 33 33 ILE CA C 13 60.34 0.10 . 1 . . . . . . . . 5600 1 405 . 1 1 33 33 ILE CB C 13 37.89 0.10 . 1 . . . . . . . . 5600 1 406 . 1 1 33 33 ILE CG1 C 13 15.42 0.10 . 1 . . . . . . . . 5600 1 407 . 1 1 33 33 ILE CG2 C 13 27.09 0.10 . 1 . . . . . . . . 5600 1 408 . 1 1 33 33 ILE CD1 C 13 11.95 0.10 . 1 . . . . . . . . 5600 1 409 . 1 1 33 33 ILE N N 15 124.41 0.05 . 1 . . . . . . . . 5600 1 410 . 1 1 34 34 PRO HA H 1 4.02 0.01 . 1 . . . . . . . . 5600 1 411 . 1 1 34 34 PRO HB2 H 1 2.26 0.01 . 2 . . . . . . . . 5600 1 412 . 1 1 34 34 PRO HB3 H 1 1.63 0.01 . 2 . . . . . . . . 5600 1 413 . 1 1 34 34 PRO HG2 H 1 1.83 0.01 . 2 . . . . . . . . 5600 1 414 . 1 1 34 34 PRO HG3 H 1 1.27 0.01 . 2 . . . . . . . . 5600 1 415 . 1 1 34 34 PRO HD2 H 1 3.44 0.01 . 2 . . . . . . . . 5600 1 416 . 1 1 34 34 PRO HD3 H 1 2.95 0.01 . 2 . . . . . . . . 5600 1 417 . 1 1 34 34 PRO C C 13 176.40 0.05 . 1 . . . . . . . . 5600 1 418 . 1 1 34 34 PRO CA C 13 63.04 0.10 . 1 . . . . . . . . 5600 1 419 . 1 1 34 34 PRO CB C 13 32.28 0.10 . 1 . . . . . . . . 5600 1 420 . 1 1 34 34 PRO CG C 13 26.07 0.10 . 1 . . . . . . . . 5600 1 421 . 1 1 34 34 PRO CD C 13 51.32 0.10 . 1 . . . . . . . . 5600 1 422 . 1 1 34 34 PRO N N 15 142.03 0.05 . 1 . . . . . . . . 5600 1 423 . 1 1 35 35 ASP H H 1 8.33 0.01 . 1 . . . . . . . . 5600 1 424 . 1 1 35 35 ASP HA H 1 4.18 0.01 . 1 . . . . . . . . 5600 1 425 . 1 1 35 35 ASP HB2 H 1 2.70 0.01 . 2 . . . . . . . . 5600 1 426 . 1 1 35 35 ASP HB3 H 1 2.56 0.01 . 2 . . . . . . . . 5600 1 427 . 1 1 35 35 ASP C C 13 176.25 0.05 . 1 . . . . . . . . 5600 1 428 . 1 1 35 35 ASP CA C 13 56.19 0.10 . 1 . . . . . . . . 5600 1 429 . 1 1 35 35 ASP CB C 13 40.03 0.10 . 1 . . . . . . . . 5600 1 430 . 1 1 35 35 ASP CG C 13 179.93 0.10 . 1 . . . . . . . . 5600 1 431 . 1 1 35 35 ASP N N 15 118.09 0.05 . 1 . . . . . . . . 5600 1 432 . 1 1 36 36 ASP H H 1 8.22 0.01 . 1 . . . . . . . . 5600 1 433 . 1 1 36 36 ASP HA H 1 4.52 0.01 . 1 . . . . . . . . 5600 1 434 . 1 1 36 36 ASP HB2 H 1 2.82 0.01 . 2 . . . . . . . . 5600 1 435 . 1 1 36 36 ASP HB3 H 1 2.59 0.01 . 2 . . . . . . . . 5600 1 436 . 1 1 36 36 ASP C C 13 175.69 0.05 . 1 . . . . . . . . 5600 1 437 . 1 1 36 36 ASP CA C 13 52.47 0.10 . 1 . . . . . . . . 5600 1 438 . 1 1 36 36 ASP CB C 13 39.10 0.10 . 1 . . . . . . . . 5600 1 439 . 1 1 36 36 ASP CG C 13 180.88 0.10 . 1 . . . . . . . . 5600 1 440 . 1 1 36 36 ASP N N 15 115.11 0.05 . 1 . . . . . . . . 5600 1 441 . 1 1 37 37 TRP H H 1 7.60 0.01 . 1 . . . . . . . . 5600 1 442 . 1 1 37 37 TRP HA H 1 4.14 0.01 . 1 . . . . . . . . 5600 1 443 . 1 1 37 37 TRP HB2 H 1 2.92 0.01 . 2 . . . . . . . . 5600 1 444 . 1 1 37 37 TRP HB3 H 1 2.85 0.01 . 2 . . . . . . . . 5600 1 445 . 1 1 37 37 TRP HD1 H 1 7.08 0.01 . 1 . . . . . . . . 5600 1 446 . 1 1 37 37 TRP HE1 H 1 11.54 0.01 . 1 . . . . . . . . 5600 1 447 . 1 1 37 37 TRP HE3 H 1 6.65 0.01 . 1 . . . . . . . . 5600 1 448 . 1 1 37 37 TRP HZ2 H 1 7.31 0.01 . 1 . . . . . . . . 5600 1 449 . 1 1 37 37 TRP HZ3 H 1 5.75 0.01 . 1 . . . . . . . . 5600 1 450 . 1 1 37 37 TRP HH2 H 1 6.89 0.01 . 1 . . . . . . . . 5600 1 451 . 1 1 37 37 TRP C C 13 174.73 0.05 . 1 . . . . . . . . 5600 1 452 . 1 1 37 37 TRP CA C 13 58.80 0.10 . 1 . . . . . . . . 5600 1 453 . 1 1 37 37 TRP CB C 13 29.80 0.10 . 1 . . . . . . . . 5600 1 454 . 1 1 37 37 TRP CG C 13 111.01 0.10 . 1 . . . . . . . . 5600 1 455 . 1 1 37 37 TRP CD1 C 13 126.19 0.10 . 1 . . . . . . . . 5600 1 456 . 1 1 37 37 TRP CE3 C 13 118.44 0.10 . 1 . . . . . . . . 5600 1 457 . 1 1 37 37 TRP CZ2 C 13 112.94 0.10 . 1 . . . . . . . . 5600 1 458 . 1 1 37 37 TRP CZ3 C 13 120.74 0.10 . 1 . . . . . . . . 5600 1 459 . 1 1 37 37 TRP CH2 C 13 122.33 0.10 . 1 . . . . . . . . 5600 1 460 . 1 1 37 37 TRP N N 15 124.38 0.05 . 1 . . . . . . . . 5600 1 461 . 1 1 37 37 TRP NE1 N 15 130.85 0.05 . 1 . . . . . . . . 5600 1 462 . 1 1 38 38 VAL H H 1 6.37 0.01 . 1 . . . . . . . . 5600 1 463 . 1 1 38 38 VAL HA H 1 4.43 0.01 . 1 . . . . . . . . 5600 1 464 . 1 1 38 38 VAL HB H 1 1.48 0.01 . 1 . . . . . . . . 5600 1 465 . 1 1 38 38 VAL HG11 H 1 0.55 0.01 . 2 . . . . . . . . 5600 1 466 . 1 1 38 38 VAL HG12 H 1 0.55 0.01 . 2 . . . . . . . . 5600 1 467 . 1 1 38 38 VAL HG13 H 1 0.55 0.01 . 2 . . . . . . . . 5600 1 468 . 1 1 38 38 VAL HG21 H 1 0.31 0.01 . 2 . . . . . . . . 5600 1 469 . 1 1 38 38 VAL HG22 H 1 0.31 0.01 . 2 . . . . . . . . 5600 1 470 . 1 1 38 38 VAL HG23 H 1 0.31 0.01 . 2 . . . . . . . . 5600 1 471 . 1 1 38 38 VAL C C 13 172.26 0.05 . 1 . . . . . . . . 5600 1 472 . 1 1 38 38 VAL CA C 13 56.51 0.10 . 1 . . . . . . . . 5600 1 473 . 1 1 38 38 VAL CB C 13 34.29 0.10 . 1 . . . . . . . . 5600 1 474 . 1 1 38 38 VAL CG1 C 13 20.80 0.10 . 2 . . . . . . . . 5600 1 475 . 1 1 38 38 VAL CG2 C 13 16.83 0.10 . 2 . . . . . . . . 5600 1 476 . 1 1 38 38 VAL N N 15 116.28 0.05 . 1 . . . . . . . . 5600 1 477 . 1 1 39 39 CYS H H 1 8.90 0.01 . 1 . . . . . . . . 5600 1 478 . 1 1 39 39 CYS HA H 1 3.74 0.01 . 1 . . . . . . . . 5600 1 479 . 1 1 39 39 CYS HB2 H 1 3.10 0.01 . 2 . . . . . . . . 5600 1 480 . 1 1 39 39 CYS HB3 H 1 2.96 0.01 . 2 . . . . . . . . 5600 1 481 . 1 1 39 39 CYS C C 13 177.12 0.05 . 1 . . . . . . . . 5600 1 482 . 1 1 39 39 CYS CA C 13 56.63 0.10 . 1 . . . . . . . . 5600 1 483 . 1 1 39 39 CYS CB C 13 29.94 0.10 . 1 . . . . . . . . 5600 1 484 . 1 1 39 39 CYS N N 15 121.20 0.05 . 1 . . . . . . . . 5600 1 485 . 1 1 40 40 PRO HA H 1 4.25 0.01 . 1 . . . . . . . . 5600 1 486 . 1 1 40 40 PRO HB2 H 1 2.37 0.01 . 2 . . . . . . . . 5600 1 487 . 1 1 40 40 PRO HB3 H 1 2.03 0.01 . 2 . . . . . . . . 5600 1 488 . 1 1 40 40 PRO HG2 H 1 2.07 0.01 . 2 . . . . . . . . 5600 1 489 . 1 1 40 40 PRO HG3 H 1 1.92 0.01 . 2 . . . . . . . . 5600 1 490 . 1 1 40 40 PRO HD2 H 1 3.75 0.01 . 2 . . . . . . . . 5600 1 491 . 1 1 40 40 PRO HD3 H 1 3.27 0.01 . 2 . . . . . . . . 5600 1 492 . 1 1 40 40 PRO C C 13 176.40 0.05 . 1 . . . . . . . . 5600 1 493 . 1 1 40 40 PRO CA C 13 63.18 0.10 . 1 . . . . . . . . 5600 1 494 . 1 1 40 40 PRO CB C 13 31.52 0.10 . 1 . . . . . . . . 5600 1 495 . 1 1 40 40 PRO CG C 13 27.18 0.10 . 1 . . . . . . . . 5600 1 496 . 1 1 40 40 PRO CD C 13 50.68 0.10 . 1 . . . . . . . . 5600 1 497 . 1 1 40 40 PRO N N 15 141.65 0.05 . 1 . . . . . . . . 5600 1 498 . 1 1 41 41 LEU H H 1 8.67 0.01 . 1 . . . . . . . . 5600 1 499 . 1 1 41 41 LEU HA H 1 4.51 0.01 . 1 . . . . . . . . 5600 1 500 . 1 1 41 41 LEU HB2 H 1 2.19 0.01 . 2 . . . . . . . . 5600 1 501 . 1 1 41 41 LEU HB3 H 1 1.70 0.01 . 2 . . . . . . . . 5600 1 502 . 1 1 41 41 LEU HG H 1 1.57 0.01 . 1 . . . . . . . . 5600 1 503 . 1 1 41 41 LEU HD11 H 1 1.10 0.01 . 2 . . . . . . . . 5600 1 504 . 1 1 41 41 LEU HD12 H 1 1.10 0.01 . 2 . . . . . . . . 5600 1 505 . 1 1 41 41 LEU HD13 H 1 1.10 0.01 . 2 . . . . . . . . 5600 1 506 . 1 1 41 41 LEU HD21 H 1 0.86 0.01 . 2 . . . . . . . . 5600 1 507 . 1 1 41 41 LEU HD22 H 1 0.86 0.01 . 2 . . . . . . . . 5600 1 508 . 1 1 41 41 LEU HD23 H 1 0.86 0.01 . 2 . . . . . . . . 5600 1 509 . 1 1 41 41 LEU C C 13 178.87 0.05 . 1 . . . . . . . . 5600 1 510 . 1 1 41 41 LEU CA C 13 55.23 0.10 . 1 . . . . . . . . 5600 1 511 . 1 1 41 41 LEU CB C 13 41.63 0.10 . 1 . . . . . . . . 5600 1 512 . 1 1 41 41 LEU CG C 13 26.73 0.10 . 1 . . . . . . . . 5600 1 513 . 1 1 41 41 LEU CD1 C 13 24.83 0.10 . 2 . . . . . . . . 5600 1 514 . 1 1 41 41 LEU CD2 C 13 22.20 0.10 . 2 . . . . . . . . 5600 1 515 . 1 1 41 41 LEU N N 15 121.22 0.05 . 1 . . . . . . . . 5600 1 516 . 1 1 42 42 CYS H H 1 9.02 0.01 . 1 . . . . . . . . 5600 1 517 . 1 1 42 42 CYS HA H 1 4.97 0.01 . 1 . . . . . . . . 5600 1 518 . 1 1 42 42 CYS HB2 H 1 3.12 0.01 . 2 . . . . . . . . 5600 1 519 . 1 1 42 42 CYS HB3 H 1 2.47 0.01 . 2 . . . . . . . . 5600 1 520 . 1 1 42 42 CYS C C 13 177.89 0.05 . 1 . . . . . . . . 5600 1 521 . 1 1 42 42 CYS CA C 13 58.89 0.10 . 1 . . . . . . . . 5600 1 522 . 1 1 42 42 CYS CB C 13 31.87 0.10 . 1 . . . . . . . . 5600 1 523 . 1 1 42 42 CYS N N 15 122.27 0.05 . 1 . . . . . . . . 5600 1 524 . 1 1 43 43 GLY H H 1 7.96 0.01 . 1 . . . . . . . . 5600 1 525 . 1 1 43 43 GLY HA2 H 1 4.00 0.01 . 2 . . . . . . . . 5600 1 526 . 1 1 43 43 GLY HA3 H 1 3.57 0.01 . 2 . . . . . . . . 5600 1 527 . 1 1 43 43 GLY C C 13 174.51 0.05 . 1 . . . . . . . . 5600 1 528 . 1 1 43 43 GLY CA C 13 45.70 0.10 . 1 . . . . . . . . 5600 1 529 . 1 1 43 43 GLY N N 15 112.31 0.05 . 1 . . . . . . . . 5600 1 530 . 1 1 44 44 VAL H H 1 7.99 0.01 . 1 . . . . . . . . 5600 1 531 . 1 1 44 44 VAL HA H 1 4.32 0.01 . 1 . . . . . . . . 5600 1 532 . 1 1 44 44 VAL HB H 1 2.30 0.01 . 1 . . . . . . . . 5600 1 533 . 1 1 44 44 VAL HG11 H 1 1.14 0.01 . 2 . . . . . . . . 5600 1 534 . 1 1 44 44 VAL HG12 H 1 1.14 0.01 . 2 . . . . . . . . 5600 1 535 . 1 1 44 44 VAL HG13 H 1 1.14 0.01 . 2 . . . . . . . . 5600 1 536 . 1 1 44 44 VAL HG21 H 1 1.08 0.01 . 2 . . . . . . . . 5600 1 537 . 1 1 44 44 VAL HG22 H 1 1.08 0.01 . 2 . . . . . . . . 5600 1 538 . 1 1 44 44 VAL HG23 H 1 1.08 0.01 . 2 . . . . . . . . 5600 1 539 . 1 1 44 44 VAL C C 13 174.56 0.05 . 1 . . . . . . . . 5600 1 540 . 1 1 44 44 VAL CA C 13 62.31 0.10 . 1 . . . . . . . . 5600 1 541 . 1 1 44 44 VAL CB C 13 31.69 0.10 . 1 . . . . . . . . 5600 1 542 . 1 1 44 44 VAL CG1 C 13 21.55 0.10 . 2 . . . . . . . . 5600 1 543 . 1 1 44 44 VAL CG2 C 13 21.43 0.10 . 2 . . . . . . . . 5600 1 544 . 1 1 44 44 VAL N N 15 118.80 0.05 . 1 . . . . . . . . 5600 1 545 . 1 1 45 45 GLY H H 1 8.13 0.01 . 1 . . . . . . . . 5600 1 546 . 1 1 45 45 GLY HA2 H 1 4.34 0.01 . 2 . . . . . . . . 5600 1 547 . 1 1 45 45 GLY HA3 H 1 4.00 0.01 . 2 . . . . . . . . 5600 1 548 . 1 1 45 45 GLY C C 13 174.54 0.05 . 1 . . . . . . . . 5600 1 549 . 1 1 45 45 GLY CA C 13 44.34 0.10 . 1 . . . . . . . . 5600 1 550 . 1 1 45 45 GLY N N 15 104.73 0.05 . 1 . . . . . . . . 5600 1 551 . 1 1 46 46 LYS H H 1 8.37 0.01 . 1 . . . . . . . . 5600 1 552 . 1 1 46 46 LYS HA H 1 4.06 0.01 . 1 . . . . . . . . 5600 1 553 . 1 1 46 46 LYS HB2 H 1 1.83 0.01 . 1 . . . . . . . . 5600 1 554 . 1 1 46 46 LYS HB3 H 1 1.83 0.01 . 1 . . . . . . . . 5600 1 555 . 1 1 46 46 LYS HG2 H 1 1.69 0.01 . 2 . . . . . . . . 5600 1 556 . 1 1 46 46 LYS HG3 H 1 1.02 0.01 . 2 . . . . . . . . 5600 1 557 . 1 1 46 46 LYS HD2 H 1 1.28 0.01 . 2 . . . . . . . . 5600 1 558 . 1 1 46 46 LYS HD3 H 1 1.22 0.01 . 2 . . . . . . . . 5600 1 559 . 1 1 46 46 LYS HE2 H 1 2.18 0.01 . 2 . . . . . . . . 5600 1 560 . 1 1 46 46 LYS HE3 H 1 1.50 0.01 . 2 . . . . . . . . 5600 1 561 . 1 1 46 46 LYS C C 13 178.36 0.05 . 1 . . . . . . . . 5600 1 562 . 1 1 46 46 LYS CA C 13 59.79 0.10 . 1 . . . . . . . . 5600 1 563 . 1 1 46 46 LYS CB C 13 32.34 0.10 . 1 . . . . . . . . 5600 1 564 . 1 1 46 46 LYS CG C 13 25.74 0.10 . 1 . . . . . . . . 5600 1 565 . 1 1 46 46 LYS CD C 13 28.99 0.10 . 1 . . . . . . . . 5600 1 566 . 1 1 46 46 LYS CE C 13 41.37 0.10 . 1 . . . . . . . . 5600 1 567 . 1 1 46 46 LYS N N 15 116.19 0.05 . 1 . . . . . . . . 5600 1 568 . 1 1 47 47 ASP H H 1 8.89 0.01 . 1 . . . . . . . . 5600 1 569 . 1 1 47 47 ASP HA H 1 4.59 0.01 . 1 . . . . . . . . 5600 1 570 . 1 1 47 47 ASP HB2 H 1 2.85 0.01 . 2 . . . . . . . . 5600 1 571 . 1 1 47 47 ASP HB3 H 1 2.79 0.01 . 2 . . . . . . . . 5600 1 572 . 1 1 47 47 ASP C C 13 177.11 0.05 . 1 . . . . . . . . 5600 1 573 . 1 1 47 47 ASP CA C 13 54.81 0.10 . 1 . . . . . . . . 5600 1 574 . 1 1 47 47 ASP CB C 13 38.85 0.10 . 1 . . . . . . . . 5600 1 575 . 1 1 47 47 ASP CG C 13 180.27 0.10 . 1 . . . . . . . . 5600 1 576 . 1 1 47 47 ASP N N 15 115.46 0.05 . 1 . . . . . . . . 5600 1 577 . 1 1 48 48 GLN H H 1 8.16 0.01 . 1 . . . . . . . . 5600 1 578 . 1 1 48 48 GLN HA H 1 4.66 0.01 . 1 . . . . . . . . 5600 1 579 . 1 1 48 48 GLN HB2 H 1 2.42 0.01 . 2 . . . . . . . . 5600 1 580 . 1 1 48 48 GLN HB3 H 1 2.17 0.01 . 2 . . . . . . . . 5600 1 581 . 1 1 48 48 GLN HG2 H 1 2.30 0.01 . 1 . . . . . . . . 5600 1 582 . 1 1 48 48 GLN HG3 H 1 2.30 0.01 . 1 . . . . . . . . 5600 1 583 . 1 1 48 48 GLN HE21 H 1 7.52 0.01 . 2 . . . . . . . . 5600 1 584 . 1 1 48 48 GLN HE22 H 1 6.71 0.01 . 2 . . . . . . . . 5600 1 585 . 1 1 48 48 GLN C C 13 175.22 0.05 . 1 . . . . . . . . 5600 1 586 . 1 1 48 48 GLN CA C 13 54.40 0.10 . 1 . . . . . . . . 5600 1 587 . 1 1 48 48 GLN CB C 13 27.50 0.10 . 1 . . . . . . . . 5600 1 588 . 1 1 48 48 GLN CG C 13 33.87 0.10 . 1 . . . . . . . . 5600 1 589 . 1 1 48 48 GLN CD C 13 180.01 0.10 . 1 . . . . . . . . 5600 1 590 . 1 1 48 48 GLN N N 15 116.98 0.05 . 1 . . . . . . . . 5600 1 591 . 1 1 48 48 GLN NE2 N 15 113.33 0.05 . 1 . . . . . . . . 5600 1 592 . 1 1 49 49 PHE H H 1 8.05 0.01 . 1 . . . . . . . . 5600 1 593 . 1 1 49 49 PHE HA H 1 5.55 0.01 . 1 . . . . . . . . 5600 1 594 . 1 1 49 49 PHE HB2 H 1 3.78 0.01 . 1 . . . . . . . . 5600 1 595 . 1 1 49 49 PHE HB3 H 1 2.51 0.01 . 1 . . . . . . . . 5600 1 596 . 1 1 49 49 PHE HD1 H 1 7.29 0.01 . 1 . . . . . . . . 5600 1 597 . 1 1 49 49 PHE HD2 H 1 7.29 0.01 . 1 . . . . . . . . 5600 1 598 . 1 1 49 49 PHE HE1 H 1 7.50 0.01 . 1 . . . . . . . . 5600 1 599 . 1 1 49 49 PHE HE2 H 1 7.50 0.01 . 1 . . . . . . . . 5600 1 600 . 1 1 49 49 PHE HZ H 1 7.62 0.01 . 1 . . . . . . . . 5600 1 601 . 1 1 49 49 PHE C C 13 176.32 0.05 . 1 . . . . . . . . 5600 1 602 . 1 1 49 49 PHE CA C 13 56.64 0.10 . 1 . . . . . . . . 5600 1 603 . 1 1 49 49 PHE CB C 13 41.61 0.10 . 1 . . . . . . . . 5600 1 604 . 1 1 49 49 PHE CG C 13 132.45 0.10 . 1 . . . . . . . . 5600 1 605 . 1 1 49 49 PHE CD1 C 13 131.10 0.10 . 1 . . . . . . . . 5600 1 606 . 1 1 49 49 PHE CD2 C 13 131.10 0.10 . 1 . . . . . . . . 5600 1 607 . 1 1 49 49 PHE CE1 C 13 131.04 0.10 . 1 . . . . . . . . 5600 1 608 . 1 1 49 49 PHE CE2 C 13 131.04 0.10 . 1 . . . . . . . . 5600 1 609 . 1 1 49 49 PHE CZ C 13 130.50 0.10 . 1 . . . . . . . . 5600 1 610 . 1 1 49 49 PHE N N 15 122.71 0.05 . 1 . . . . . . . . 5600 1 611 . 1 1 50 50 GLU H H 1 9.12 0.01 . 1 . . . . . . . . 5600 1 612 . 1 1 50 50 GLU HA H 1 4.83 0.01 . 1 . . . . . . . . 5600 1 613 . 1 1 50 50 GLU HB2 H 1 1.91 0.01 . 2 . . . . . . . . 5600 1 614 . 1 1 50 50 GLU HB3 H 1 1.82 0.01 . 2 . . . . . . . . 5600 1 615 . 1 1 50 50 GLU HG2 H 1 2.20 0.01 . 2 . . . . . . . . 5600 1 616 . 1 1 50 50 GLU HG3 H 1 2.16 0.01 . 2 . . . . . . . . 5600 1 617 . 1 1 50 50 GLU C C 13 174.66 0.05 . 1 . . . . . . . . 5600 1 618 . 1 1 50 50 GLU CA C 13 53.41 0.10 . 1 . . . . . . . . 5600 1 619 . 1 1 50 50 GLU CB C 13 33.03 0.10 . 1 . . . . . . . . 5600 1 620 . 1 1 50 50 GLU CG C 13 34.95 0.10 . 1 . . . . . . . . 5600 1 621 . 1 1 50 50 GLU CD C 13 183.59 0.10 . 1 . . . . . . . . 5600 1 622 . 1 1 50 50 GLU N N 15 119.22 0.05 . 1 . . . . . . . . 5600 1 623 . 1 1 51 51 GLU H H 1 8.73 0.01 . 1 . . . . . . . . 5600 1 624 . 1 1 51 51 GLU HA H 1 3.10 0.01 . 1 . . . . . . . . 5600 1 625 . 1 1 51 51 GLU HB2 H 1 1.59 0.01 . 2 . . . . . . . . 5600 1 626 . 1 1 51 51 GLU HB3 H 1 1.58 0.01 . 2 . . . . . . . . 5600 1 627 . 1 1 51 51 GLU HG2 H 1 1.80 0.01 . 2 . . . . . . . . 5600 1 628 . 1 1 51 51 GLU HG3 H 1 1.77 0.01 . 2 . . . . . . . . 5600 1 629 . 1 1 51 51 GLU C C 13 176.37 0.05 . 1 . . . . . . . . 5600 1 630 . 1 1 51 51 GLU CA C 13 56.33 0.10 . 1 . . . . . . . . 5600 1 631 . 1 1 51 51 GLU CB C 13 29.78 0.10 . 1 . . . . . . . . 5600 1 632 . 1 1 51 51 GLU CG C 13 35.82 0.10 . 1 . . . . . . . . 5600 1 633 . 1 1 51 51 GLU CD C 13 183.35 0.10 . 1 . . . . . . . . 5600 1 634 . 1 1 51 51 GLU N N 15 125.04 0.05 . 1 . . . . . . . . 5600 1 635 . 1 1 52 52 VAL H H 1 8.18 0.01 . 1 . . . . . . . . 5600 1 636 . 1 1 52 52 VAL HA H 1 3.84 0.01 . 1 . . . . . . . . 5600 1 637 . 1 1 52 52 VAL HB H 1 1.78 0.01 . 1 . . . . . . . . 5600 1 638 . 1 1 52 52 VAL HG11 H 1 0.81 0.01 . 2 . . . . . . . . 5600 1 639 . 1 1 52 52 VAL HG12 H 1 0.81 0.01 . 2 . . . . . . . . 5600 1 640 . 1 1 52 52 VAL HG13 H 1 0.81 0.01 . 2 . . . . . . . . 5600 1 641 . 1 1 52 52 VAL HG21 H 1 0.70 0.01 . 2 . . . . . . . . 5600 1 642 . 1 1 52 52 VAL HG22 H 1 0.70 0.01 . 2 . . . . . . . . 5600 1 643 . 1 1 52 52 VAL HG23 H 1 0.70 0.01 . 2 . . . . . . . . 5600 1 644 . 1 1 52 52 VAL C C 13 175.84 0.05 . 1 . . . . . . . . 5600 1 645 . 1 1 52 52 VAL CA C 13 61.83 0.10 . 1 . . . . . . . . 5600 1 646 . 1 1 52 52 VAL CB C 13 31.92 0.10 . 1 . . . . . . . . 5600 1 647 . 1 1 52 52 VAL CG1 C 13 21.24 0.10 . 2 . . . . . . . . 5600 1 648 . 1 1 52 52 VAL CG2 C 13 20.55 0.10 . 2 . . . . . . . . 5600 1 649 . 1 1 52 52 VAL N N 15 125.74 0.05 . 1 . . . . . . . . 5600 1 650 . 1 1 53 53 GLU H H 1 8.52 0.01 . 1 . . . . . . . . 5600 1 651 . 1 1 53 53 GLU HA H 1 4.26 0.01 . 1 . . . . . . . . 5600 1 652 . 1 1 53 53 GLU HB2 H 1 1.97 0.01 . 2 . . . . . . . . 5600 1 653 . 1 1 53 53 GLU HB3 H 1 1.88 0.01 . 2 . . . . . . . . 5600 1 654 . 1 1 53 53 GLU HG2 H 1 2.23 0.01 . 2 . . . . . . . . 5600 1 655 . 1 1 53 53 GLU HG3 H 1 2.17 0.01 . 2 . . . . . . . . 5600 1 656 . 1 1 53 53 GLU C C 13 175.29 0.05 . 1 . . . . . . . . 5600 1 657 . 1 1 53 53 GLU CA C 13 55.96 0.10 . 1 . . . . . . . . 5600 1 658 . 1 1 53 53 GLU CB C 13 29.24 0.10 . 1 . . . . . . . . 5600 1 659 . 1 1 53 53 GLU CG C 13 35.27 0.10 . 1 . . . . . . . . 5600 1 660 . 1 1 53 53 GLU CD C 13 184.13 0.10 . 1 . . . . . . . . 5600 1 661 . 1 1 53 53 GLU N N 15 128.52 0.05 . 1 . . . . . . . . 5600 1 662 . 1 1 54 54 GLU H H 1 7.98 0.01 . 1 . . . . . . . . 5600 1 663 . 1 1 54 54 GLU HA H 1 4.10 0.01 . 1 . . . . . . . . 5600 1 664 . 1 1 54 54 GLU HB2 H 1 1.98 0.01 . 2 . . . . . . . . 5600 1 665 . 1 1 54 54 GLU HB3 H 1 1.83 0.01 . 2 . . . . . . . . 5600 1 666 . 1 1 54 54 GLU HG2 H 1 2.14 0.01 . 2 . . . . . . . . 5600 1 667 . 1 1 54 54 GLU HG3 H 1 2.12 0.01 . 2 . . . . . . . . 5600 1 668 . 1 1 54 54 GLU C C 13 180.76 0.05 . 1 . . . . . . . . 5600 1 669 . 1 1 54 54 GLU CA C 13 57.24 0.10 . 1 . . . . . . . . 5600 1 670 . 1 1 54 54 GLU CB C 13 30.49 0.10 . 1 . . . . . . . . 5600 1 671 . 1 1 54 54 GLU CG C 13 36.08 0.10 . 1 . . . . . . . . 5600 1 672 . 1 1 54 54 GLU CD C 13 184.67 0.10 . 1 . . . . . . . . 5600 1 673 . 1 1 54 54 GLU N N 15 128.23 0.05 . 1 . . . . . . . . 5600 1 stop_ save_ save_MetCpRdZn_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode MetCpRdZn_shift _Assigned_chem_shift_list.Entry_ID 5600 _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 . 5600 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 1 1 MET C C 13 176.03 0.05 . 1 . . . . . . . . 5600 2 2 . 3 2 2 2 LYS H H 1 8.79 0.01 . 1 . . . . . . . . 5600 2 3 . 3 2 2 2 LYS C C 13 176.41 0.05 . 1 . . . . . . . . 5600 2 4 . 3 2 2 2 LYS N N 15 122.84 0.05 . 1 . . . . . . . . 5600 2 5 . 3 2 3 3 LYS H H 1 8.70 0.01 . 1 . . . . . . . . 5600 2 6 . 3 2 3 3 LYS C C 13 175.69 0.05 . 1 . . . . . . . . 5600 2 7 . 3 2 3 3 LYS CA C 13 55.54 0.05 . 1 . . . . . . . . 5600 2 8 . 3 2 3 3 LYS CB C 13 32.97 0.05 . 1 . . . . . . . . 5600 2 9 . 3 2 3 3 LYS N N 15 120.44 0.05 . 1 . . . . . . . . 5600 2 10 . 3 2 4 4 TYR H H 1 8.33 0.01 . 1 . . . . . . . . 5600 2 11 . 3 2 4 4 TYR C C 13 174.35 0.05 . 1 . . . . . . . . 5600 2 12 . 3 2 4 4 TYR N N 15 118.09 0.05 . 1 . . . . . . . . 5600 2 13 . 3 2 5 5 THR H H 1 9.61 0.01 . 1 . . . . . . . . 5600 2 14 . 3 2 5 5 THR C C 13 171.55 0.05 . 1 . . . . . . . . 5600 2 15 . 3 2 5 5 THR N N 15 115.79 0.05 . 1 . . . . . . . . 5600 2 16 . 3 2 6 6 CYS H H 1 9.15 0.01 . 1 . . . . . . . . 5600 2 17 . 3 2 6 6 CYS C C 13 178.72 0.05 . 1 . . . . . . . . 5600 2 18 . 3 2 6 6 CYS N N 15 132.66 0.05 . 1 . . . . . . . . 5600 2 19 . 3 2 7 7 THR H H 1 8.25 0.01 . 1 . . . . . . . . 5600 2 20 . 3 2 7 7 THR C C 13 174.30 0.05 . 1 . . . . . . . . 5600 2 21 . 3 2 7 7 THR N N 15 122.01 0.05 . 1 . . . . . . . . 5600 2 22 . 3 2 8 8 VAL H H 1 9.10 0.01 . 1 . . . . . . . . 5600 2 23 . 3 2 8 8 VAL C C 13 178.04 0.05 . 1 . . . . . . . . 5600 2 24 . 3 2 8 8 VAL N N 15 126.31 0.05 . 1 . . . . . . . . 5600 2 25 . 3 2 9 9 CYS H H 1 9.48 0.01 . 1 . . . . . . . . 5600 2 26 . 3 2 9 9 CYS C C 13 177.71 0.05 . 1 . . . . . . . . 5600 2 27 . 3 2 9 9 CYS N N 15 122.90 0.05 . 1 . . . . . . . . 5600 2 28 . 3 2 10 10 GLY H H 1 7.86 0.01 . 1 . . . . . . . . 5600 2 29 . 3 2 10 10 GLY C C 13 174.19 0.05 . 1 . . . . . . . . 5600 2 30 . 3 2 10 10 GLY N N 15 113.24 0.05 . 1 . . . . . . . . 5600 2 31 . 3 2 11 11 TYR H H 1 9.22 0.01 . 1 . . . . . . . . 5600 2 32 . 3 2 11 11 TYR C C 13 174.02 0.05 . 1 . . . . . . . . 5600 2 33 . 3 2 11 11 TYR N N 15 127.18 0.05 . 1 . . . . . . . . 5600 2 34 . 3 2 12 12 ILE H H 1 7.39 0.01 . 1 . . . . . . . . 5600 2 35 . 3 2 12 12 ILE C C 13 174.78 0.05 . 1 . . . . . . . . 5600 2 36 . 3 2 12 12 ILE N N 15 128.48 0.05 . 1 . . . . . . . . 5600 2 37 . 3 2 13 13 TYR H H 1 9.53 0.01 . 1 . . . . . . . . 5600 2 38 . 3 2 13 13 TYR C C 13 173.22 0.05 . 1 . . . . . . . . 5600 2 39 . 3 2 13 13 TYR N N 15 126.34 0.05 . 1 . . . . . . . . 5600 2 40 . 3 2 14 14 ASN H H 1 8.52 0.01 . 1 . . . . . . . . 5600 2 41 . 3 2 14 14 ASN HD21 H 1 7.52 0.01 . 1 . . . . . . . . 5600 2 42 . 3 2 14 14 ASN HD22 H 1 7.20 0.01 . 1 . . . . . . . . 5600 2 43 . 3 2 14 14 ASN N N 15 126.87 0.05 . 1 . . . . . . . . 5600 2 44 . 3 2 14 14 ASN ND2 N 15 113.03 0.05 . 1 . . . . . . . . 5600 2 45 . 3 2 15 15 PRO C C 13 177.17 0.05 . 1 . . . . . . . . 5600 2 46 . 3 2 16 16 GLU H H 1 7.60 0.01 . 1 . . . . . . . . 5600 2 47 . 3 2 16 16 GLU C C 13 177.40 0.05 . 1 . . . . . . . . 5600 2 48 . 3 2 16 16 GLU N N 15 113.95 0.05 . 1 . . . . . . . . 5600 2 49 . 3 2 17 17 ASP H H 1 7.19 0.01 . 1 . . . . . . . . 5600 2 50 . 3 2 17 17 ASP C C 13 178.22 0.05 . 1 . . . . . . . . 5600 2 51 . 3 2 17 17 ASP N N 15 116.03 0.05 . 1 . . . . . . . . 5600 2 52 . 3 2 18 18 GLY H H 1 8.01 0.01 . 1 . . . . . . . . 5600 2 53 . 3 2 18 18 GLY C C 13 173.48 0.05 . 1 . . . . . . . . 5600 2 54 . 3 2 18 18 GLY N N 15 105.62 0.05 . 1 . . . . . . . . 5600 2 55 . 3 2 19 19 ASP H H 1 8.56 0.01 . 1 . . . . . . . . 5600 2 56 . 3 2 19 19 ASP N N 15 117.72 0.05 . 1 . . . . . . . . 5600 2 57 . 3 2 20 20 PRO C C 13 179.80 0.05 . 1 . . . . . . . . 5600 2 58 . 3 2 21 21 ASP H H 1 9.40 0.01 . 1 . . . . . . . . 5600 2 59 . 3 2 21 21 ASP C C 13 176.93 0.05 . 1 . . . . . . . . 5600 2 60 . 3 2 21 21 ASP N N 15 120.56 0.05 . 1 . . . . . . . . 5600 2 61 . 3 2 22 22 ASN H H 1 7.71 0.01 . 1 . . . . . . . . 5600 2 62 . 3 2 22 22 ASN HD21 H 1 9.30 0.01 . 1 . . . . . . . . 5600 2 63 . 3 2 22 22 ASN HD22 H 1 7.04 0.01 . 1 . . . . . . . . 5600 2 64 . 3 2 22 22 ASN C C 13 175.42 0.05 . 1 . . . . . . . . 5600 2 65 . 3 2 22 22 ASN N N 15 114.48 0.05 . 1 . . . . . . . . 5600 2 66 . 3 2 22 22 ASN ND2 N 15 120.09 0.05 . 1 . . . . . . . . 5600 2 67 . 3 2 23 23 GLY H H 1 7.61 0.01 . 1 . . . . . . . . 5600 2 68 . 3 2 23 23 GLY C C 13 173.91 0.05 . 1 . . . . . . . . 5600 2 69 . 3 2 23 23 GLY N N 15 104.96 0.05 . 1 . . . . . . . . 5600 2 70 . 3 2 24 24 VAL H H 1 7.45 0.01 . 1 . . . . . . . . 5600 2 71 . 3 2 24 24 VAL C C 13 175.94 0.05 . 1 . . . . . . . . 5600 2 72 . 3 2 24 24 VAL N N 15 121.67 0.05 . 1 . . . . . . . . 5600 2 73 . 3 2 25 25 ASN H H 1 8.83 0.01 . 1 . . . . . . . . 5600 2 74 . 3 2 25 25 ASN HD21 H 1 7.66 0.01 . 1 . . . . . . . . 5600 2 75 . 3 2 25 25 ASN HD22 H 1 6.98 0.01 . 1 . . . . . . . . 5600 2 76 . 3 2 25 25 ASN N N 15 127.54 0.05 . 1 . . . . . . . . 5600 2 77 . 3 2 25 25 ASN ND2 N 15 113.22 0.05 . 1 . . . . . . . . 5600 2 78 . 3 2 26 26 PRO C C 13 176.36 0.05 . 1 . . . . . . . . 5600 2 79 . 3 2 27 27 GLY H H 1 8.70 0.01 . 1 . . . . . . . . 5600 2 80 . 3 2 27 27 GLY C C 13 173.89 0.05 . 1 . . . . . . . . 5600 2 81 . 3 2 27 27 GLY N N 15 112.70 0.05 . 1 . . . . . . . . 5600 2 82 . 3 2 28 28 THR H H 1 7.02 0.01 . 1 . . . . . . . . 5600 2 83 . 3 2 28 28 THR C C 13 173.66 0.05 . 1 . . . . . . . . 5600 2 84 . 3 2 29 29 ASP H H 1 9.37 0.01 . 1 . . . . . . . . 5600 2 85 . 3 2 29 29 ASP C C 13 177.00 0.05 . 1 . . . . . . . . 5600 2 86 . 3 2 29 29 ASP N N 15 132.24 0.05 . 1 . . . . . . . . 5600 2 87 . 3 2 30 30 PHE H H 1 9.49 0.01 . 1 . . . . . . . . 5600 2 88 . 3 2 30 30 PHE C C 13 177.94 0.05 . 1 . . . . . . . . 5600 2 89 . 3 2 30 30 PHE N N 15 128.51 0.05 . 1 . . . . . . . . 5600 2 90 . 3 2 31 31 LYS H H 1 8.90 0.01 . 1 . . . . . . . . 5600 2 91 . 3 2 31 31 LYS C C 13 176.69 0.05 . 1 . . . . . . . . 5600 2 92 . 3 2 31 31 LYS N N 15 115.32 0.05 . 1 . . . . . . . . 5600 2 93 . 3 2 32 32 ASP H H 1 7.72 0.01 . 1 . . . . . . . . 5600 2 94 . 3 2 32 32 ASP C C 13 176.29 0.05 . 1 . . . . . . . . 5600 2 95 . 3 2 32 32 ASP N N 15 116.92 0.05 . 1 . . . . . . . . 5600 2 96 . 3 2 33 33 ILE H H 1 6.81 0.01 . 1 . . . . . . . . 5600 2 97 . 3 2 33 33 ILE N N 15 124.41 0.05 . 1 . . . . . . . . 5600 2 98 . 3 2 34 34 PRO C C 13 176.40 0.05 . 1 . . . . . . . . 5600 2 99 . 3 2 35 35 ASP H H 1 8.33 0.01 . 1 . . . . . . . . 5600 2 100 . 3 2 35 35 ASP C C 13 176.25 0.05 . 1 . . . . . . . . 5600 2 101 . 3 2 35 35 ASP N N 15 118.09 0.05 . 1 . . . . . . . . 5600 2 102 . 3 2 36 36 ASP H H 1 8.22 0.01 . 1 . . . . . . . . 5600 2 103 . 3 2 36 36 ASP C C 13 175.69 0.05 . 1 . . . . . . . . 5600 2 104 . 3 2 36 36 ASP N N 15 115.11 0.05 . 1 . . . . . . . . 5600 2 105 . 3 2 37 37 TRP H H 1 7.60 0.01 . 1 . . . . . . . . 5600 2 106 . 3 2 37 37 TRP HE1 H 1 11.54 0.01 . 1 . . . . . . . . 5600 2 107 . 3 2 37 37 TRP C C 13 174.73 0.05 . 1 . . . . . . . . 5600 2 108 . 3 2 37 37 TRP N N 15 124.38 0.05 . 1 . . . . . . . . 5600 2 109 . 3 2 37 37 TRP NE1 N 15 130.85 0.05 . 1 . . . . . . . . 5600 2 110 . 3 2 38 38 VAL H H 1 6.37 0.01 . 1 . . . . . . . . 5600 2 111 . 3 2 38 38 VAL C C 13 172.26 0.05 . 1 . . . . . . . . 5600 2 112 . 3 2 38 38 VAL N N 15 116.28 0.05 . 1 . . . . . . . . 5600 2 113 . 3 2 39 39 CYS H H 1 8.90 0.01 . 1 . . . . . . . . 5600 2 114 . 3 2 39 39 CYS N N 15 121.20 0.05 . 1 . . . . . . . . 5600 2 115 . 3 2 40 40 PRO C C 13 176.40 0.05 . 1 . . . . . . . . 5600 2 116 . 3 2 41 41 LEU H H 1 8.67 0.01 . 1 . . . . . . . . 5600 2 117 . 3 2 41 41 LEU C C 13 178.87 0.05 . 1 . . . . . . . . 5600 2 118 . 3 2 41 41 LEU N N 15 121.22 0.05 . 1 . . . . . . . . 5600 2 119 . 3 2 42 42 CYS H H 1 9.02 0.01 . 1 . . . . . . . . 5600 2 120 . 3 2 42 42 CYS C C 13 177.89 0.05 . 1 . . . . . . . . 5600 2 121 . 3 2 42 42 CYS N N 15 122.27 0.05 . 1 . . . . . . . . 5600 2 122 . 3 2 43 43 GLY H H 1 7.96 0.01 . 1 . . . . . . . . 5600 2 123 . 3 2 43 43 GLY C C 13 174.51 0.05 . 1 . . . . . . . . 5600 2 124 . 3 2 43 43 GLY N N 15 112.31 0.05 . 1 . . . . . . . . 5600 2 125 . 3 2 44 44 VAL H H 1 7.99 0.01 . 1 . . . . . . . . 5600 2 126 . 3 2 44 44 VAL C C 13 174.56 0.05 . 1 . . . . . . . . 5600 2 127 . 3 2 44 44 VAL N N 15 118.80 0.05 . 1 . . . . . . . . 5600 2 128 . 3 2 45 45 GLY H H 1 8.13 0.01 . 1 . . . . . . . . 5600 2 129 . 3 2 45 45 GLY C C 13 174.54 0.05 . 1 . . . . . . . . 5600 2 130 . 3 2 45 45 GLY N N 15 104.73 0.05 . 1 . . . . . . . . 5600 2 131 . 3 2 46 46 LYS H H 1 8.37 0.01 . 1 . . . . . . . . 5600 2 132 . 3 2 46 46 LYS C C 13 178.36 0.05 . 1 . . . . . . . . 5600 2 133 . 3 2 46 46 LYS N N 15 116.19 0.05 . 1 . . . . . . . . 5600 2 134 . 3 2 47 47 ASP H H 1 8.89 0.01 . 1 . . . . . . . . 5600 2 135 . 3 2 47 47 ASP C C 13 177.11 0.05 . 1 . . . . . . . . 5600 2 136 . 3 2 47 47 ASP N N 15 115.46 0.05 . 1 . . . . . . . . 5600 2 137 . 3 2 48 48 GLN H H 1 8.16 0.01 . 1 . . . . . . . . 5600 2 138 . 3 2 48 48 GLN HE21 H 1 7.52 0.01 . 1 . . . . . . . . 5600 2 139 . 3 2 48 48 GLN HE22 H 1 6.71 0.01 . 1 . . . . . . . . 5600 2 140 . 3 2 48 48 GLN C C 13 175.22 0.05 . 1 . . . . . . . . 5600 2 141 . 3 2 48 48 GLN N N 15 116.98 0.05 . 1 . . . . . . . . 5600 2 142 . 3 2 48 48 GLN NE2 N 15 113.33 0.05 . 1 . . . . . . . . 5600 2 143 . 3 2 49 49 PHE H H 1 8.05 0.01 . 1 . . . . . . . . 5600 2 144 . 3 2 49 49 PHE C C 13 176.32 0.05 . 1 . . . . . . . . 5600 2 145 . 3 2 49 49 PHE N N 15 122.71 0.05 . 1 . . . . . . . . 5600 2 146 . 3 2 50 50 GLU H H 1 9.12 0.01 . 1 . . . . . . . . 5600 2 147 . 3 2 50 50 GLU C C 13 174.66 0.05 . 1 . . . . . . . . 5600 2 148 . 3 2 50 50 GLU N N 15 119.22 0.05 . 1 . . . . . . . . 5600 2 149 . 3 2 51 51 GLU H H 1 8.74 0.01 . 1 . . . . . . . . 5600 2 150 . 3 2 51 51 GLU C C 13 176.37 0.05 . 1 . . . . . . . . 5600 2 151 . 3 2 51 51 GLU N N 15 124.72 0.05 . 1 . . . . . . . . 5600 2 152 . 3 2 52 52 VAL H H 1 8.17 0.01 . 1 . . . . . . . . 5600 2 153 . 3 2 52 52 VAL C C 13 175.84 0.05 . 1 . . . . . . . . 5600 2 154 . 3 2 52 52 VAL N N 15 125.48 0.05 . 1 . . . . . . . . 5600 2 155 . 3 2 53 53 GLU H H 1 8.52 0.01 . 1 . . . . . . . . 5600 2 156 . 3 2 53 53 GLU C C 13 175.29 0.05 . 1 . . . . . . . . 5600 2 157 . 3 2 53 53 GLU N N 15 128.52 0.05 . 1 . . . . . . . . 5600 2 158 . 3 2 54 54 GLU H H 1 7.99 0.01 . 1 . . . . . . . . 5600 2 159 . 3 2 54 54 GLU N N 15 128.36 0.05 . 1 . . . . . . . . 5600 2 stop_ save_ ######################## # Coupling constants # ######################## save_fMetCpRdZn_jnh_coupling _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode fMetCpRdZn_jnh_coupling _Coupling_constant_list.Entry_ID 5600 _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 . 5600 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 1 1 FME N N 15 . . 1 1 1 1 FME H H 1 . 108.11 . . 0.96 . . . . . . . . . . . 5600 1 2 1JNH . 1 1 2 2 LYS N N 15 . . 1 1 2 2 LYS H H 1 . 93.71 . . 0.27 . . . . . . . . . . . 5600 1 3 1JNH . 1 1 3 3 LYS N N 15 . . 1 1 3 3 LYS H H 1 . 92.76 . . 0.16 . . . . . . . . . . . 5600 1 4 1JNH . 1 1 4 4 TYR N N 15 . . 1 1 4 4 TYR H H 1 . 93.18 . . 0.01 . . . . . . . . . . . 5600 1 5 1JNH . 1 1 5 5 THR N N 15 . . 1 1 5 5 THR H H 1 . 93.27 . . 0.38 . . . . . . . . . . . 5600 1 6 1JNH . 1 1 6 6 CYS N N 15 . . 1 1 6 6 CYS H H 1 . 94.34 . . 0.29 . . . . . . . . . . . 5600 1 7 1JNH . 1 1 7 7 THR N N 15 . . 1 1 7 7 THR H H 1 . 94.59 . . 0.36 . . . . . . . . . . . 5600 1 8 1JNH . 1 1 8 8 VAL N N 15 . . 1 1 8 8 VAL H H 1 . 92.55 . . 0.02 . . . . . . . . . . . 5600 1 9 1JNH . 1 1 9 9 CYS N N 15 . . 1 1 9 9 CYS H H 1 . 90.36 . . 0.08 . . . . . . . . . . . 5600 1 10 1JNH . 1 1 10 10 GLY N N 15 . . 1 1 10 10 GLY H H 1 . 94.95 . . 0.16 . . . . . . . . . . . 5600 1 11 1JNH . 1 1 11 11 TYR N N 15 . . 1 1 11 11 TYR H H 1 . 93.92 . . 0.08 . . . . . . . . . . . 5600 1 12 1JNH . 1 1 12 12 ILE N N 15 . . 1 1 12 12 ILE H H 1 . 93.57 . . 0.04 . . . . . . . . . . . 5600 1 13 1JNH . 1 1 13 13 TYR N N 15 . . 1 1 13 13 TYR H H 1 . 91.95 . . 0.07 . . . . . . . . . . . 5600 1 14 1JNH . 1 1 14 14 ASN N N 15 . . 1 1 14 14 ASN H H 1 . 93.00 . . 0.05 . . . . . . . . . . . 5600 1 15 1JNH . 1 1 16 16 GLU N N 15 . . 1 1 16 16 GLU H H 1 . 93.64 . . 0.10 . . . . . . . . . . . 5600 1 16 1JNH . 1 1 17 17 ASP N N 15 . . 1 1 17 17 ASP H H 1 . 91.97 . . 0.26 . . . . . . . . . . . 5600 1 17 1JNH . 1 1 18 18 GLY N N 15 . . 1 1 18 18 GLY H H 1 . 94.89 . . 0.14 . . . . . . . . . . . 5600 1 18 1JNH . 1 1 19 19 ASP N N 15 . . 1 1 19 19 ASP H H 1 . 91.53 . . 0.05 . . . . . . . . . . . 5600 1 19 1JNH . 1 1 21 21 ASP N N 15 . . 1 1 21 21 ASP H H 1 . 94.52 . . 0.34 . . . . . . . . . . . 5600 1 20 1JNH . 1 1 22 22 ASN N N 15 . . 1 1 22 22 ASN H H 1 . 92.86 . . 0.19 . . . . . . . . . . . 5600 1 21 1JNH . 1 1 23 23 GLY N N 15 . . 1 1 23 23 GLY H H 1 . 93.59 . . 0.32 . . . . . . . . . . . 5600 1 22 1JNH . 1 1 24 24 VAL N N 15 . . 1 1 24 24 VAL H H 1 . 93.48 . . 0.05 . . . . . . . . . . . 5600 1 23 1JNH . 1 1 25 25 ASN N N 15 . . 1 1 25 25 ASN H H 1 . 95.47 . . 0.10 . . . . . . . . . . . 5600 1 24 1JNH . 1 1 27 27 GLY N N 15 . . 1 1 27 27 GLY H H 1 . 94.24 . . 0.11 . . . . . . . . . . . 5600 1 25 1JNH . 1 1 28 28 THR N N 15 . . 1 1 28 28 THR H H 1 . 93.35 . . 0.24 . . . . . . . . . . . 5600 1 26 1JNH . 1 1 29 29 ASP N N 15 . . 1 1 29 29 ASP H H 1 . 94.67 . . 0.08 . . . . . . . . . . . 5600 1 27 1JNH . 1 1 30 30 PHE N N 15 . . 1 1 30 30 PHE H H 1 . 94.15 . . 0.18 . . . . . . . . . . . 5600 1 28 1JNH . 1 1 31 31 LYS N N 15 . . 1 1 31 31 LYS H H 1 . 93.45 . . 0.07 . . . . . . . . . . . 5600 1 29 1JNH . 1 1 32 32 ASP N N 15 . . 1 1 32 32 ASP H H 1 . 92.62 . . 0.14 . . . . . . . . . . . 5600 1 30 1JNH . 1 1 33 33 ILE N N 15 . . 1 1 33 33 ILE H H 1 . 94.35 . . 0.22 . . . . . . . . . . . 5600 1 31 1JNH . 1 1 35 35 ASP N N 15 . . 1 1 35 35 ASP H H 1 . 93.22 . . 0.44 . . . . . . . . . . . 5600 1 32 1JNH . 1 1 36 36 ASP N N 15 . . 1 1 36 36 ASP H H 1 . 94.02 . . 0.20 . . . . . . . . . . . 5600 1 33 1JNH . 1 1 37 37 TRP N N 15 . . 1 1 37 37 TRP H H 1 . 93.98 . . 0.05 . . . . . . . . . . . 5600 1 34 1JNH . 1 1 38 38 VAL N N 15 . . 1 1 38 38 VAL H H 1 . 92.67 . . 0.30 . . . . . . . . . . . 5600 1 35 1JNH . 1 1 39 39 CYS N N 15 . . 1 1 39 39 CYS H H 1 . 93.96 . . 0.27 . . . . . . . . . . . 5600 1 36 1JNH . 1 1 41 41 LEU N N 15 . . 1 1 41 41 LEU H H 1 . 92.33 . . 0.47 . . . . . . . . . . . 5600 1 37 1JNH . 1 1 42 42 CYS N N 15 . . 1 1 42 42 CYS H H 1 . 90.16 . . 0.04 . . . . . . . . . . . 5600 1 38 1JNH . 1 1 43 43 GLY N N 15 . . 1 1 43 43 GLY H H 1 . 94.59 . . 0.45 . . . . . . . . . . . 5600 1 39 1JNH . 1 1 44 44 VAL N N 15 . . 1 1 44 44 VAL H H 1 . 93.49 . . 0.35 . . . . . . . . . . . 5600 1 40 1JNH . 1 1 45 45 GLY N N 15 . . 1 1 45 45 GLY H H 1 . 94.02 . . 0.01 . . . . . . . . . . . 5600 1 41 1JNH . 1 1 46 46 LYS N N 15 . . 1 1 46 46 LYS H H 1 . 92.81 . . 0.02 . . . . . . . . . . . 5600 1 42 1JNH . 1 1 47 47 ASP N N 15 . . 1 1 47 47 ASP H H 1 . 94.64 . . 0.16 . . . . . . . . . . . 5600 1 43 1JNH . 1 1 48 48 GLN N N 15 . . 1 1 48 48 GLN H H 1 . 93.79 . . 0.01 . . . . . . . . . . . 5600 1 44 1JNH . 1 1 49 49 PHE N N 15 . . 1 1 49 49 PHE H H 1 . 94.39 . . 0.10 . . . . . . . . . . . 5600 1 45 1JNH . 1 1 50 50 GLU N N 15 . . 1 1 50 50 GLU H H 1 . 93.18 . . 0.04 . . . . . . . . . . . 5600 1 46 1JNH . 1 1 51 51 GLU N N 15 . . 1 1 51 51 GLU H H 1 . 93.79 . . 0.17 . . . . . . . . . . . 5600 1 47 1JNH . 1 1 52 52 VAL N N 15 . . 1 1 52 52 VAL H H 1 . 93.42 . . 0.46 . . . . . . . . . . . 5600 1 48 1JNH . 1 1 53 53 GLU N N 15 . . 1 1 53 53 GLU H H 1 . 93.73 . . 0.05 . . . . . . . . . . . 5600 1 49 1JNH . 1 1 54 54 GLU N N 15 . . 1 1 54 54 GLU H H 1 . 92.95 . . 0.01 . . . . . . . . . . . 5600 1 stop_ save_ save_fMetCpRdZn_jnc_coupling _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode fMetCpRdZn_jnc_coupling _Coupling_constant_list.Entry_ID 5600 _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 . 5600 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 1 1 FME N N 15 . . 1 1 1 1 FME C C 13 . 13.59 . . 0.13 . . . . . . . . . . . 5600 2 2 1JNC . 1 1 2 2 LYS N N 15 . . 1 1 1 1 FME C C 13 . 15.47 . . 0.21 . . . . . . . . . . . 5600 2 3 1JNC . 1 1 3 3 LYS N N 15 . . 1 1 2 2 LYS C C 13 . 14.86 . . 0.21 . . . . . . . . . . . 5600 2 4 1JNC . 1 1 4 4 TYR N N 15 . . 1 1 3 3 LYS C C 13 . 14.41 . . 0.31 . . . . . . . . . . . 5600 2 5 1JNC . 1 1 5 5 THR N N 15 . . 1 1 4 4 TYR C C 13 . 14.35 . . 0.43 . . . . . . . . . . . 5600 2 6 1JNC . 1 1 6 6 CYS N N 15 . . 1 1 5 5 THR C C 13 . 14.95 . . 0.26 . . . . . . . . . . . 5600 2 7 1JNC . 1 1 7 7 THR N N 15 . . 1 1 6 6 CYS C C 13 . 14.28 . . 0.26 . . . . . . . . . . . 5600 2 8 1JNC . 1 1 8 8 VAL N N 15 . . 1 1 7 7 THR C C 13 . 16.50 . . 0.39 . . . . . . . . . . . 5600 2 9 1JNC . 1 1 9 9 CYS N N 15 . . 1 1 8 8 VAL C C 13 . 13.52 . . 0.30 . . . . . . . . . . . 5600 2 10 1JNC . 1 1 10 10 GLY N N 15 . . 1 1 9 9 CYS C C 13 . 16.23 . . 0.34 . . . . . . . . . . . 5600 2 11 1JNC . 1 1 11 11 TYR N N 15 . . 1 1 10 10 GLY C C 13 . 16.02 . . 0.30 . . . . . . . . . . . 5600 2 12 1JNC . 1 1 12 12 ILE N N 15 . . 1 1 11 11 TYR C C 13 . 16.90 . . 0.26 . . . . . . . . . . . 5600 2 13 1JNC . 1 1 13 13 TYR N N 15 . . 1 1 12 12 ILE C C 13 . 13.49 . . 0.26 . . . . . . . . . . . 5600 2 14 1JNC . 1 1 14 14 ASN N N 15 . . 1 1 13 13 TYR C C 13 . 13.83 . . 0.21 . . . . . . . . . . . 5600 2 15 1JNC . 1 1 16 16 GLU N N 15 . . 1 1 14 14 ASN C C 13 . 14.19 . . 0.21 . . . . . . . . . . . 5600 2 16 1JNC . 1 1 17 17 ASP N N 15 . . 1 1 16 16 GLU C C 13 . 15.59 . . 0.30 . . . . . . . . . . . 5600 2 17 1JNC . 1 1 18 18 GLY N N 15 . . 1 1 17 17 ASP C C 13 . 15.23 . . 0.39 . . . . . . . . . . . 5600 2 18 1JNC . 1 1 19 19 ASP N N 15 . . 1 1 18 18 GLY C C 13 . 14.68 . . 0.04 . . . . . . . . . . . 5600 2 19 1JNC . 1 1 21 21 ASP N N 15 . . 1 1 19 19 ASP C C 13 . 14.95 . . 0.34 . . . . . . . . . . . 5600 2 20 1JNC . 1 1 22 22 ASN N N 15 . . 1 1 21 21 ASP C C 13 . 15.56 . . 0.26 . . . . . . . . . . . 5600 2 21 1JNC . 1 1 23 23 GLY N N 15 . . 1 1 22 22 ASN C C 13 . 15.99 . . 0.26 . . . . . . . . . . . 5600 2 22 1JNC . 1 1 24 24 VAL N N 15 . . 1 1 23 23 GLY C C 13 . 16.47 . . 0.43 . . . . . . . . . . . 5600 2 23 1JNC . 1 1 25 25 ASN N N 15 . . 1 1 24 24 VAL C C 13 . 14.44 . . 0.30 . . . . . . . . . . . 5600 2 24 1JNC . 1 1 27 27 GLY N N 15 . . 1 1 25 25 ASN C C 13 . 16.17 . . 0.43 . . . . . . . . . . . 5600 2 25 1JNC . 1 1 28 28 THR N N 15 . . 1 1 27 27 GLY C C 13 . 16.41 . . 0.34 . . . . . . . . . . . 5600 2 26 1JNC . 1 1 29 29 ASP N N 15 . . 1 1 28 28 THR C C 13 . 15.20 . . 0.26 . . . . . . . . . . . 5600 2 27 1JNC . 1 1 30 30 PHE N N 15 . . 1 1 29 29 ASP C C 13 . 14.68 . . 0.21 . . . . . . . . . . . 5600 2 28 1JNC . 1 1 31 31 LYS N N 15 . . 1 1 30 30 PHE C C 13 . 13.89 . . 0.30 . . . . . . . . . . . 5600 2 29 1JNC . 1 1 32 32 ASP N N 15 . . 1 1 31 31 LYS C C 13 . 15.47 . . 0.21 . . . . . . . . . . . 5600 2 30 1JNC . 1 1 33 33 ILE N N 15 . . 1 1 32 32 ASP C C 13 . 16.35 . . 0.34 . . . . . . . . . . . 5600 2 31 1JNC . 1 1 35 35 ASP N N 15 . . 1 1 33 33 ILE C C 13 . 13.62 . . 0.17 . . . . . . . . . . . 5600 2 32 1JNC . 1 1 36 36 ASP N N 15 . . 1 1 35 35 ASP C C 13 . 16.29 . . 0.34 . . . . . . . . . . . 5600 2 33 1JNC . 1 1 37 37 TRP N N 15 . . 1 1 36 36 ASP C C 13 . 16.84 . . 0.43 . . . . . . . . . . . 5600 2 34 1JNC . 1 1 38 38 VAL N N 15 . . 1 1 37 37 TRP C C 13 . 16.41 . . 0.43 . . . . . . . . . . . 5600 2 35 1JNC . 1 1 39 39 CYS N N 15 . . 1 1 38 38 VAL C C 13 . 14.81 . . 0.29 . . . . . . . . . . . 5600 2 36 1JNC . 1 1 41 41 LEU N N 15 . . 1 1 39 39 CYS C C 13 . 15.56 . . 0.34 . . . . . . . . . . . 5600 2 37 1JNC . 1 1 42 42 CYS N N 15 . . 1 1 41 41 LEU C C 13 . 13.52 . . 0.30 . . . . . . . . . . . 5600 2 38 1JNC . 1 1 43 43 GLY N N 15 . . 1 1 42 42 CYS C C 13 . 15.74 . . 0.34 . . . . . . . . . . . 5600 2 39 1JNC . 1 1 44 44 VAL N N 15 . . 1 1 43 43 GLY C C 13 . 16.29 . . 0.34 . . . . . . . . . . . 5600 2 40 1JNC . 1 1 45 45 GLY N N 15 . . 1 1 44 44 VAL C C 13 . 15.44 . . 0.34 . . . . . . . . . . . 5600 2 41 1JNC . 1 1 46 46 LYS N N 15 . . 1 1 45 45 GLY C C 13 . 13.68 . . 0.26 . . . . . . . . . . . 5600 2 42 1JNC . 1 1 47 47 ASP N N 15 . . 1 1 46 46 LYS C C 13 . 14.71 . . 0.34 . . . . . . . . . . . 5600 2 43 1JNC . 1 1 48 48 GLN N N 15 . . 1 1 47 47 ASP C C 13 . 15.41 . . 0.30 . . . . . . . . . . . 5600 2 44 1JNC . 1 1 49 49 PHE N N 15 . . 1 1 48 48 GLN C C 13 . 17.08 . . 0.43 . . . . . . . . . . . 5600 2 45 1JNC . 1 1 50 50 GLU N N 15 . . 1 1 49 49 PHE C C 13 . 14.65 . . 0.52 . . . . . . . . . . . 5600 2 46 1JNC . 1 1 51 51 GLU N N 15 . . 1 1 50 50 GLU C C 13 . 15.80 . . 0.34 . . . . . . . . . . . 5600 2 47 1JNC . 1 1 52 52 VAL N N 15 . . 1 1 51 51 GLU C C 13 . 15.32 . . 0.17 . . . . . . . . . . . 5600 2 48 1JNC . 1 1 53 53 GLU N N 15 . . 1 1 52 52 VAL C C 13 . 14.47 . . 0.34 . . . . . . . . . . . 5600 2 49 1JNC . 1 1 54 54 GLU N N 15 . . 1 1 53 53 GLU C C 13 . 15.77 . . 0.39 . . . . . . . . . . . 5600 2 stop_ save_