data_6673 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6673 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID . ; Changes in hydrogen bond strengths explain variations in the reduction potentials of a series of rubredoxin mutants ; 'Mutant comparison' ; The rubredoxin from Clostridium pasteurianum (CpRd) provides an excellent system for testing ideas concerning the ways in which a protein sequence of an iron-sulfur protein can modulate the reduction potential of the active site iron. Mutations at two residues (valine-8 and valine-44) are known to affect the reduction potential of CpRd. We report nitrogen-15 NMR spectroscopic results that have allowed us to determine with unprecedented accuracy the lengths (and therefore the strengths) of all six key hydrogen bonds between protein backbone amides and the sulfur atoms of the four cysteine residues that ligate the iron in the oxidized and reduced forms of wild-type CpRd and nine mutants (V44G, V44A, V44I, V44L, V8G, V8A, V8I, V8L and V8G/V44G). The lengths (or strengths) of the hydrogen bonds are inferred from the level of trans-hydrogen-bond electron spin delocalization from the iron atom. The aggregate lengths of these six hydrogen bonds, as reported by the electron spin delocalization effect on the nitrogen-15 chemical shifts, are shorter in both oxidation states in mutants with higher reduction potential than in those with lower reduction potential, and the differences in the aggregate hydrogen bond strengths upon reduction of CpRd correlate linearly with the published reduction potentials for the 10 proteins, which span 126 mV. Sequence effects on the reduction potential can be explained fully, in the case of these CpRd variants, by their effects on hydrogen bonds. ; 6673 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . '15N hyperfine shifts' 6673 1 . H-bond 6673 1 . 'iron-sulfur protein' 6673 1 . 'reduction potential' 6673 1 . rubredoxin 6673 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID . 6659 'wild-type rubredoxin from Clostridium pasteurianum in the oxidized state' 'reduction potential = -77 mV' 6673 1 . 6660 'ubredoxin (V8A) from Clostridium pasteurianum in the oxidized state' 'reduction potential = -44 mV' 6673 1 . 6661 'ubredoxin (V8A) from Clostridium pasteurianum in the reduced state' 'reduction potential = -44 mV' 6673 1 . 6663 'rubredoxin (V8G) from Clostridium pasteurianum in the oxidized state' 'reduction potential = -7 mV' 6673 1 . 6664 'ubredoxin (V8G) from Clostridium pasteurianum in the reduced state' 'reduction potential = -7 mV' 6673 1 . 6665 'ubredoxin (V8G/V44G) from Clostridium pasteurianum in the oxidized state' 'reduction potential = 39 mV' 6673 1 . 6666 'ubredoxin (V8G/V44G) from Clostridium pasteurianum in the reduced state' 'reduction potential = 39 mV' 6673 1 . 6667 'ubredoxin (V8I) from Clostridium pasteurianum in the oxidized state' 'reduction potential = -81 mV' 6673 1 . 6668 'ubredoxin (V8I) from Clostridium pasteurianum in the reduced state' 'reduction potential = -81 mV' 6673 1 . 6669 'ubredoxin (V8L) from Clostridium pasteurianum in the oxidized state' 'reduction potential = -82 mV' 6673 1 . 6670 'ubredoxin (V8L) from Clostridium pasteurianum in the reduced state' 'reduction potential = -82 mV' 6673 1 . 6671 'rubredoxin (V44A) from Clostridium pasteurianum in the oxidized state' 'reduction potential = -24 mV' 6673 1 . 6672 'rubredoxin (V44A) from Clostridium pasteurianum in the reduced state' 'reduction potential = -24 mV' 6673 1 . 6673 'rubredoxin (V44G) from Clostridium pasteurianum in the oxidized state' 'reduction potential = 0 mV' 6673 1 . 6674 'rubredoxin (V44G) from Clostridium pasteurianum in the reduced state' 'reduction potential = 0 mV' 6673 1 . 6675 'rubredoxin (V44I) from Clostridium pasteurianum in the oxidized state' 'reduction potential = -53 mV' 6673 1 . 6676 'rubredoxin (V44I) from Clostridium pasteurianum in the reduced state' 'reduction potential = -53 mV' 6673 1 . 6677 'rubredoxin (V44L) from Clostridium pasteurianum in the oxidized state' 'reduction potential = -87 mV' 6673 1 . 6678 'rubredoxin (V44L) from Clostridium pasteurianum in the reduced state' 'reduction potential = -87 mV' 6673 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6673 _Entry.Title ; 15N hyperfine shifts assignment for rubredoxin (V44G)from Clostridium pasteurianum in the oxidized state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-06-08 _Entry.Accession_date 2005-06-08 _Entry.Last_release_date 2005-12-22 _Entry.Original_release_date 2005-12-22 _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 I-Jin Lin . . . 6673 2 Erika Gebel . B. . 6673 3 Timothy Machonkin . E. . 6673 4 William Westler . M. . 6673 5 John Markley . L. . 6673 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6673 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 12 6673 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-12-22 2005-06-08 original author . 6673 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 6659 'wild-type rubredoxin oxidized state' 6673 . 6660 'ubredoxin (V8A) oxidized state' 6673 . 6661 'ubredoxin (V8A) reduced state' 6673 . 6662 'wild-type rubredoxin reduced state' 6673 . 6663 'rubredoxin (V8G) oxidized state' 6673 . 6664 'ubredoxin (V8G) reduced state' 6673 . 6665 'ubredoxin (V8G/V44G) oxidized state' 6673 . 6666 'ubredoxin (V8G/V44G) reduced state' 6673 . 6667 'ubredoxin (V8I) oxidized state' 6673 . 6668 'ubredoxin (V8I) reduced state' 6673 . 6669 'ubredoxin (V8L) oxidized state' 6673 . 6670 'ubredoxin (V8L) reduced state' 6673 . 6671 'rubredoxin (V44A) oxidized state' 6673 . 6672 'rubredoxin (V44A) reduced state' 6673 . 6674 'rubredoxin (V44G) reduced state' 6673 . 6675 'rubredoxin (V44I) oxidized state' 6673 . 6676 'rubredoxin (V44I)reduced state' 6673 . 6677 'rubredoxin (V44L) oxidized state' 6673 . 6678 'rubredoxin (V44L) reduced state' 6673 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6673 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Changes in hydrogen-bond strengths explain reduction potentials in 10 rubredoxin variants. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 102 _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 14581 _Citation.Page_last 14586 _Citation.Year 2005 _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 I-Jin Lin . . . 6673 1 2 Erika Gebel . . . 6673 1 3 Timothy Machonkin . . . 6673 1 4 William Westler . . . 6673 1 5 John Markley . L. . 6673 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6673 _Assembly.ID 1 _Assembly.Name 'rubredoxin (V44G)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _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_ _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 'rubredoxin (V44G)' 1 $rubredoxin . . yes native no no . . . 6673 1 2 'FE (III) ION' 2 $FE . . . . no no . . . 6673 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rubredoxin _Entity.Sf_category entity _Entity.Sf_framecode rubredoxin _Entity.Entry_ID 6673 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 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 LCGGGKDQFEEVEE ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 54 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4050 . Rdx . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 2 no BMRB 4051 . Rdx . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 3 no BMRB 4066 . RdxIII . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 4 no BMRB 4137 . RdxII . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 5 no BMRB 4182 . cprd . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 6 no BMRB 4319 . Rdx . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 7 no BMRB 4320 . Rdx . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 8 no BMRB 5600 . MetCpRdZn . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 9 no BMRB 6659 . rubredoxin . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 10 no BMRB 6665 . rubredoxin . . . . . 100.00 54 98.15 98.15 6.25e-29 . . . . 6673 1 11 no BMRB 6666 . rubredoxin . . . . . 100.00 54 98.15 98.15 6.25e-29 . . . . 6673 1 12 no BMRB 6674 . rubredoxin . . . . . 100.00 54 100.00 100.00 5.21e-30 . . . . 6673 1 13 no BMRB 6675 . rubredoxin . . . . . 100.00 54 98.15 98.15 6.46e-29 . . . . 6673 1 14 no BMRB 6676 . rubredoxin . . . . . 100.00 54 98.15 98.15 6.46e-29 . . . . 6673 1 15 no BMRB 6677 . rubredoxin . . . . . 100.00 54 98.15 98.15 5.61e-29 . . . . 6673 1 16 no BMRB 6678 . rubredoxin . . . . . 100.00 54 98.15 98.15 5.61e-29 . . . . 6673 1 17 no PDB 1BFY . "Solution Structure Of Reduced Clostridium Pasteurianum Rubredoxin, Nmr, 20 Structures" . . . . . 98.15 54 98.11 98.11 5.18e-28 . . . . 6673 1 18 no PDB 1C09 . "Rubredoxin V44a Cp" . . . . . 100.00 54 98.15 98.15 1.37e-29 . . . . 6673 1 19 no PDB 1FHH . "X-Ray Crystal Structure Of Oxidized Rubredoxin" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 20 no PDB 1FHM . "X-Ray Crystal Structure Of Reduced Rubredoxin" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 21 no PDB 1IRN . "Rubredoxin (zn-substituted) At 1.2 Angstroms Resolution" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 22 no PDB 1IRO . "Rubredoxin (Oxidized, Fe(Iii)) At 1.1 Angstroms Resolution" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 23 no PDB 1R0F . "Gallium-Substituted Rubredoxin" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 24 no PDB 1R0G . "Mercury-Substituted Rubredoxin" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 25 no PDB 1R0H . "Cobalt-Substituted Rubredoxin" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 26 no PDB 1R0I . "Cadmium-Substituted Rubredoxin" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 27 no PDB 1R0J . "Nickel-Substituted Rubredoxin" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 28 no PDB 1T9O . "Crystal Structure Of V44g Cp Rubredoxin" . . . . . 100.00 54 100.00 100.00 5.21e-30 . . . . 6673 1 29 no PDB 1T9Q . "Crystal Structure Of V44l Cp Rubredoxin" . . . . . 100.00 54 98.15 98.15 5.61e-29 . . . . 6673 1 30 no PDB 4MBS . "Crystal Structure Of The Ccr5 Chemokine Receptor" . . . . . 100.00 414 98.15 98.15 2.76e-34 . . . . 6673 1 31 no GB AAA23279 . "rubredoxin [Clostridium pasteurianum]" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 32 no GB AJA49845 . "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 33 no GB AJA53833 . "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 34 no GB ELP57804 . "Rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 35 no GB KER11884 . "Rubredoxin domain containing protein [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 36 no REF WP_003447684 . "Rubredoxin [Clostridium pasteurianum]" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 37 no SP P00268 . "RecName: Full=Rubredoxin; Short=Rd [Clostridium pasteurianum]" . . . . . 100.00 54 98.15 98.15 5.73e-29 . . . . 6673 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6673 1 2 . LYS . 6673 1 3 . LYS . 6673 1 4 . TYR . 6673 1 5 . THR . 6673 1 6 . CYS . 6673 1 7 . THR . 6673 1 8 . VAL . 6673 1 9 . CYS . 6673 1 10 . GLY . 6673 1 11 . TYR . 6673 1 12 . ILE . 6673 1 13 . TYR . 6673 1 14 . ASN . 6673 1 15 . PRO . 6673 1 16 . GLU . 6673 1 17 . ASP . 6673 1 18 . GLY . 6673 1 19 . ASP . 6673 1 20 . PRO . 6673 1 21 . ASP . 6673 1 22 . ASN . 6673 1 23 . GLY . 6673 1 24 . VAL . 6673 1 25 . ASN . 6673 1 26 . PRO . 6673 1 27 . GLY . 6673 1 28 . THR . 6673 1 29 . ASP . 6673 1 30 . PHE . 6673 1 31 . LYS . 6673 1 32 . ASP . 6673 1 33 . ILE . 6673 1 34 . PRO . 6673 1 35 . ASP . 6673 1 36 . ASP . 6673 1 37 . TRP . 6673 1 38 . VAL . 6673 1 39 . CYS . 6673 1 40 . PRO . 6673 1 41 . LEU . 6673 1 42 . CYS . 6673 1 43 . GLY . 6673 1 44 . GLY . 6673 1 45 . GLY . 6673 1 46 . LYS . 6673 1 47 . ASP . 6673 1 48 . GLN . 6673 1 49 . PHE . 6673 1 50 . GLU . 6673 1 51 . GLU . 6673 1 52 . VAL . 6673 1 53 . GLU . 6673 1 54 . GLU . 6673 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6673 1 . LYS 2 2 6673 1 . LYS 3 3 6673 1 . TYR 4 4 6673 1 . THR 5 5 6673 1 . CYS 6 6 6673 1 . THR 7 7 6673 1 . VAL 8 8 6673 1 . CYS 9 9 6673 1 . GLY 10 10 6673 1 . TYR 11 11 6673 1 . ILE 12 12 6673 1 . TYR 13 13 6673 1 . ASN 14 14 6673 1 . PRO 15 15 6673 1 . GLU 16 16 6673 1 . ASP 17 17 6673 1 . GLY 18 18 6673 1 . ASP 19 19 6673 1 . PRO 20 20 6673 1 . ASP 21 21 6673 1 . ASN 22 22 6673 1 . GLY 23 23 6673 1 . VAL 24 24 6673 1 . ASN 25 25 6673 1 . PRO 26 26 6673 1 . GLY 27 27 6673 1 . THR 28 28 6673 1 . ASP 29 29 6673 1 . PHE 30 30 6673 1 . LYS 31 31 6673 1 . ASP 32 32 6673 1 . ILE 33 33 6673 1 . PRO 34 34 6673 1 . ASP 35 35 6673 1 . ASP 36 36 6673 1 . TRP 37 37 6673 1 . VAL 38 38 6673 1 . CYS 39 39 6673 1 . PRO 40 40 6673 1 . LEU 41 41 6673 1 . CYS 42 42 6673 1 . GLY 43 43 6673 1 . GLY 44 44 6673 1 . GLY 45 45 6673 1 . LYS 46 46 6673 1 . ASP 47 47 6673 1 . GLN 48 48 6673 1 . PHE 49 49 6673 1 . GLU 50 50 6673 1 . GLU 51 51 6673 1 . VAL 52 52 6673 1 . GLU 53 53 6673 1 . GLU 54 54 6673 1 stop_ save_ save_FE _Entity.Sf_category entity _Entity.Sf_framecode FE _Entity.Entry_ID 6673 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FE _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 FE _Entity.Nonpolymer_comp_label $chem_comp_FE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . FE . 6673 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6673 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $rubredoxin . 1501 organism . 'Clostridium pasteurianum' 'Clostridium pasteurianum' . . Bacteria . Clostridium pasteurianum . . . . . . . . . . . . . . . . . . . . . 6673 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 6673 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $rubredoxin . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6673 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FE _Chem_comp.Entry_ID 6673 _Chem_comp.ID FE _Chem_comp.Provenance . _Chem_comp.Name 'FE (III) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FE _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 FE _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 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Fe _Chem_comp.Formula_weight 55.845 _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 Aug 8 14:33:55 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Fe+3] SMILES ACDLabs 10.04 6673 FE [Fe+3] SMILES CACTVS 3.341 6673 FE [Fe+3] SMILES 'OpenEye OEToolkits' 1.5.0 6673 FE [Fe+3] SMILES_CANONICAL CACTVS 3.341 6673 FE [Fe+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6673 FE InChI=1S/Fe/q+3 InChI InChI 1.03 6673 FE VTLYFUHAOXGGBS-UHFFFAOYSA-N InChIKey InChI 1.03 6673 FE 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 iron(3+) 'SYSTEMATIC NAME' ACDLabs 10.04 6673 FE 'iron(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6673 FE 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 FE . FE . . FE . . N 3 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6673 FE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_oxidized_rubredoxin_(V44G) _Sample.Sf_category sample _Sample.Sf_framecode oxidized_rubredoxin_(V44G) _Sample.Entry_ID 6673 _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 rubredoxin [U-15N] 1 $assembly 1 $rubredoxin . . . 4 8 mM . . . . 6673 1 2 'phospate buffer' . . . . . . . 50 . . mM . . . . 6673 1 stop_ save_ ####################### # Sample conditions # ####################### save_50mM_phospate_buffer_pH6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 50mM_phospate_buffer_pH6 _Sample_condition_list.Entry_ID 6673 _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 . pH 6673 1 temperature 293 0.2 K 6673 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6673 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6673 _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 '1D 15N' no 1 $1D_15N . . . . . . . . 1 $oxidized_rubredoxin_(V44G) isotropic . . 1 $50mM_phospate_buffer_pH6 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6673 1 stop_ save_ save_1D_15N _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1D_15N _NMR_spec_expt.Entry_ID 6673 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1D 15N' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6673 _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 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6673 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6673 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $50mM_phospate_buffer_pH6 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $oxidized_rubredoxin_(V44G) isotropic 6673 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 6 6 CYS N N 15 599 0.5 . 2 . . . . 6 CYS N . 6673 1 2 . 1 1 7 7 THR N N 15 345 0.5 . 1 . . . . 7 THR N . 6673 1 3 . 1 1 8 8 VAL N N 15 497 0.5 . 1 . . . . 8 VAL N . 6673 1 4 . 1 1 9 9 CYS N N 15 -53 0.5 . 2 . . . . 9 CYS N . 6673 1 5 . 1 1 10 10 GLY N N 15 318 0.5 . 2 . . . . 10 GLY N . 6673 1 6 . 1 1 11 11 TYR N N 15 638 0.5 . 1 . . . . 11 TYR N . 6673 1 7 . 1 1 39 39 CYS N N 15 573 0.5 . 2 . . . . 39 CYS N . 6673 1 8 . 1 1 40 40 PRO N N 15 410 0.5 . 1 . . . . 40 PRO N . 6673 1 9 . 1 1 41 41 LEU N N 15 560 0.5 . 1 . . . . 41 LEU N . 6673 1 10 . 1 1 42 42 CYS N N 15 -94 0.5 . 2 . . . . 42 CYS N . 6673 1 11 . 1 1 43 43 GLY N N 15 286 0.5 . 2 . . . . 43 GLY N . 6673 1 12 . 1 1 44 44 GLY N N 15 791 0.5 . 1 . . . . 44 GLY N . 6673 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 6673 1 2 4 6673 1 3 5 6673 1 4 7 6673 1 5 10 6673 1 6 11 6673 1 stop_ save_