data_4066 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4066 _Entry.Title ; Amplification of One-Bond 1H/2H Isotope Efects on 15N Chemical Shifts in Clostridium pasteurianum Rubredoxin by Fermi-Contact Effects through Hydrogen Bonds --Fe(III) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-04-22 _Entry.Accession_date 1998-04-22 _Entry.Last_release_date 1998-06-18 _Entry.Original_release_date 1998-06-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Bin Xia . . . 4066 2 Steven Wilkens . J. . 4066 3 William Westler . M. . 4066 4 John Markley . L. . 4066 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4066 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 8 4066 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 . . 1998-06-18 1998-04-22 original author . 4066 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4050 '1H, 13C, and 15N chemical shifts for reduced rubredoxin' 4066 BMRB 4051 '1H, 13C, and 15N chemical shifts for oxidized rubredoxin' 4066 BMRB 4137 'reduced form' 4066 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4066 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Xia, B., Wilkens, S.J., Westler, W.M., Markley, J.L., "Amplification of One-Bond 1H/2H Isotope Efects on 15N Chemical Shifts in Clostridium pasteurianum Rubredoxin by Fermi-Contact Effects through Hydrogen Bonds," J. Am. Chem. Soc. 120, 4893-4894 (1998). ; _Citation.Title ; Amplification of One-Bond 1H/2H Isotope Efects on 15N Chemical Shifts in Clostridium pasteurianum Rubredoxin by Fermi-Contact Effects through Hydrogen Bonds ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 120 _Citation.Journal_issue 19 _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 4893 _Citation.Page_last 4894 _Citation.Year 1998 _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 Bin Xia . . . 4066 1 2 Steven Wilkens . J. . 4066 1 3 William Westler . M. . 4066 1 4 John Markley . L. . 4066 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'iron-sulfur center' 4066 1 'isotope effect' 4066 1 NMR 4066 1 protein 4066 1 'rubredoxin oxidized' 4066 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4066 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Xia, B., Westler, W.M., Cheng, H., Moulis, J.-M., and Markley, J.L. J. Am. Chem. Soc. 117, 5347 (1995). ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_RdxIII _Assembly.Sf_category assembly _Assembly.Sf_framecode system_RdxIII _Assembly.Entry_ID 4066 _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 yes _Assembly.Thiol_state . _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 4066 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 RdxIII 1 $RdxIII . . . native . . . . . 4066 1 2 Fe(III) 2 $FE . . . native . . . . . 4066 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 . 2 FE 1 1 Fe . . . . . . . . . . 4066 1 2 metal-coordination single . 1 . 1 CYS 9 9 SG . 2 . 2 FE 1 1 Fe . . . . . . . . . . 4066 1 3 metal-coordination single . 1 . 1 CYS 39 39 SG . 2 . 2 FE 1 1 Fe . . . . . . . . . . 4066 1 4 metal-coordination single . 1 . 1 CYS 42 42 SG . 2 . 2 FE 1 1 Fe . . . . . . . . . . 4066 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Rdx abbreviation 4066 1 rubredoxin system 4066 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Rubredoxin is a component of the electron transport system and its function is undetermined ; 4066 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RdxIII _Entity.Sf_category entity _Entity.Sf_framecode RdxIII _Entity.Entry_ID 4066 _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 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 . _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 'oxidized form' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 2 no BMRB 4051 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 3 no BMRB 4137 . rubredoxin . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 4 no BMRB 4182 . "reduced rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 5 no BMRB 4319 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 6 no BMRB 4320 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 7 no PDB 1B13 . "Clostridium Pasteurianum Rubredoxin G10a Mutant" . . . . . 100.00 54 98.15 98.15 2.01e-29 . . . . 4066 1 8 no PDB 1B2J . "Clostridium Pasteurianum Rubredoxin G43a Mutant" . . . . . 100.00 54 98.15 98.15 2.01e-29 . . . . 4066 1 9 no PDB 1BE7 . "Clostridium Pasteurianum Rubredoxin C42s Mutant" . . . . . 100.00 54 98.15 98.15 4.89e-29 . . . . 4066 1 10 no PDB 1BFY . "Solution Structure Of Reduced Clostridium Pasteurianum Rubredoxin, Nmr, 20 Structures" . . . . . 98.15 54 100.00 100.00 7.15e-29 . . . . 4066 1 11 no PDB 1C09 . "Rubredoxin V44a Cp" . . . . . 100.00 54 98.15 98.15 1.62e-29 . . . . 4066 1 12 no PDB 1FHH . "X-Ray Crystal Structure Of Oxidized Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 13 no PDB 1FHM . "X-Ray Crystal Structure Of Reduced Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 14 no PDB 1IRN . "Rubredoxin (zn-substituted) At 1.2 Angstroms Resolution" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 15 no PDB 1IRO . "Rubredoxin (Oxidized, Fe(Iii)) At 1.1 Angstroms Resolution" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 16 no PDB 1R0F . "Gallium-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 17 no PDB 1R0G . "Mercury-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 18 no PDB 1R0H . "Cobalt-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 19 no PDB 1R0I . "Cadmium-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 20 no PDB 1R0J . "Nickel-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 21 no PDB 1SMM . "Crystal Structure Of Cp Rd L41a Mutant In Oxidized State" . . . . . 100.00 54 98.15 98.15 3.38e-29 . . . . 4066 1 22 no PDB 1SMU . "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 1 (Drop-Reduced)" . . . . . 100.00 54 98.15 98.15 3.38e-29 . . . . 4066 1 23 no PDB 1SMW . "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 2 (Soaked)" . . . . . 100.00 54 98.15 98.15 3.38e-29 . . . . 4066 1 24 no PDB 1T9O . "Crystal Structure Of V44g Cp Rubredoxin" . . . . . 100.00 54 98.15 98.15 8.42e-29 . . . . 4066 1 25 no PDB 1T9Q . "Crystal Structure Of V44l Cp Rubredoxin" . . . . . 100.00 54 98.15 100.00 1.33e-29 . . . . 4066 1 26 no PDB 4MBS . "Crystal Structure Of The Ccr5 Chemokine Receptor" . . . . . 100.00 414 100.00 100.00 3.47e-35 . . . . 4066 1 27 no PDB 4XNV . "The Human P2y1 Receptor In Complex With Bptu" . . . . . 100.00 421 100.00 100.00 4.74e-35 . . . . 4066 1 28 no PDB 4XNW . "The Human P2y1 Receptor In Complex With Mrs2500" . . . . . 100.00 421 100.00 100.00 4.74e-35 . . . . 4066 1 29 no GB AAA23279 . "rubredoxin [Clostridium pasteurianum]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 30 no GB AJA49845 . "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 31 no GB AJA53833 . "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 32 no GB ELP57804 . "Rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 33 no GB KER11884 . "Rubredoxin domain containing protein [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 34 no REF WP_003447684 . "rubredoxin [Clostridium pasteurianum]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 35 no SP P00268 . "RecName: Full=Rubredoxin; Short=Rd" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4066 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Rdx abbreviation 4066 1 rubredoxin common 4066 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 . 4066 1 2 . LYS . 4066 1 3 . LYS . 4066 1 4 . TYR . 4066 1 5 . THR . 4066 1 6 . CYS . 4066 1 7 . THR . 4066 1 8 . VAL . 4066 1 9 . CYS . 4066 1 10 . GLY . 4066 1 11 . TYR . 4066 1 12 . ILE . 4066 1 13 . TYR . 4066 1 14 . ASN . 4066 1 15 . PRO . 4066 1 16 . GLU . 4066 1 17 . ASP . 4066 1 18 . GLY . 4066 1 19 . ASP . 4066 1 20 . PRO . 4066 1 21 . ASP . 4066 1 22 . ASN . 4066 1 23 . GLY . 4066 1 24 . VAL . 4066 1 25 . ASN . 4066 1 26 . PRO . 4066 1 27 . GLY . 4066 1 28 . THR . 4066 1 29 . ASP . 4066 1 30 . PHE . 4066 1 31 . LYS . 4066 1 32 . ASP . 4066 1 33 . ILE . 4066 1 34 . PRO . 4066 1 35 . ASP . 4066 1 36 . ASP . 4066 1 37 . TRP . 4066 1 38 . VAL . 4066 1 39 . CYS . 4066 1 40 . PRO . 4066 1 41 . LEU . 4066 1 42 . CYS . 4066 1 43 . GLY . 4066 1 44 . VAL . 4066 1 45 . GLY . 4066 1 46 . LYS . 4066 1 47 . ASP . 4066 1 48 . GLN . 4066 1 49 . PHE . 4066 1 50 . GLU . 4066 1 51 . GLU . 4066 1 52 . VAL . 4066 1 53 . GLU . 4066 1 54 . GLU . 4066 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 4066 1 . LYS 2 2 4066 1 . LYS 3 3 4066 1 . TYR 4 4 4066 1 . THR 5 5 4066 1 . CYS 6 6 4066 1 . THR 7 7 4066 1 . VAL 8 8 4066 1 . CYS 9 9 4066 1 . GLY 10 10 4066 1 . TYR 11 11 4066 1 . ILE 12 12 4066 1 . TYR 13 13 4066 1 . ASN 14 14 4066 1 . PRO 15 15 4066 1 . GLU 16 16 4066 1 . ASP 17 17 4066 1 . GLY 18 18 4066 1 . ASP 19 19 4066 1 . PRO 20 20 4066 1 . ASP 21 21 4066 1 . ASN 22 22 4066 1 . GLY 23 23 4066 1 . VAL 24 24 4066 1 . ASN 25 25 4066 1 . PRO 26 26 4066 1 . GLY 27 27 4066 1 . THR 28 28 4066 1 . ASP 29 29 4066 1 . PHE 30 30 4066 1 . LYS 31 31 4066 1 . ASP 32 32 4066 1 . ILE 33 33 4066 1 . PRO 34 34 4066 1 . ASP 35 35 4066 1 . ASP 36 36 4066 1 . TRP 37 37 4066 1 . VAL 38 38 4066 1 . CYS 39 39 4066 1 . PRO 40 40 4066 1 . LEU 41 41 4066 1 . CYS 42 42 4066 1 . GLY 43 43 4066 1 . VAL 44 44 4066 1 . GLY 45 45 4066 1 . LYS 46 46 4066 1 . ASP 47 47 4066 1 . GLN 48 48 4066 1 . PHE 49 49 4066 1 . GLU 50 50 4066 1 . GLU 51 51 4066 1 . VAL 52 52 4066 1 . GLU 53 53 4066 1 . GLU 54 54 4066 1 stop_ save_ save_FE _Entity.Sf_category entity _Entity.Sf_framecode FE _Entity.Entry_ID 4066 _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 . 4066 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 4066 _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 $RdxIII . 1501 organism . 'Clostridium pasteurianum' 'Clostridium pasteurianum' . . Bacteria Monera Clostridium pasteurianum . . . . . . . . . . . . . . . . . . . . . 4066 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 4066 _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 $RdxIII . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . plasmid . . . . . . citation_one . . 4066 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 4066 _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 Jul 11 10:30:25 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 4066 FE [Fe+3] SMILES CACTVS 3.341 4066 FE [Fe+3] SMILES 'OpenEye OEToolkits' 1.5.0 4066 FE [Fe+3] SMILES_CANONICAL CACTVS 3.341 4066 FE [Fe+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4066 FE InChI=1S/Fe/q+3 InChI InChI 1.03 4066 FE VTLYFUHAOXGGBS-UHFFFAOYSA-N InChIKey InChI 1.03 4066 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 4066 FE 'iron(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4066 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 . 4066 FE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4066 _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 $RdxIII . . 5 . . mM . . . . 4066 1 2 H2O . . . . . . . 100 . . % . . . . 4066 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4066 _Sample.ID 2 _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 $RdxIII . . 5 . . mM . . . . 4066 2 2 D2O . . . . . . . 100 . . % . . . . 4066 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4066 _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 6.0 . n/a 4066 1 temperature 308 . K 4066 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4066 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX500 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4066 _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_one Bruker DMX500 . 500 . . . 4066 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 4066 _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 . . . . . . . . . . . . . . . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4066 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4066 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '15N assignments of Val8, Tyr11, Leu41, Val44' 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 . . indirect 0.101329118 . . . . . . . . . 4066 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_assigned_chemical_shift_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shift_one _Assigned_chem_shift_list.Entry_ID 4066 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; 15N chemical shift assignments for 15N-H Calculated spin density: spin densities are in atomic units VAL 8 0.000954 TYR 11 0.002191 LEU 41 0.001226 VAL 44 0.001007 ; _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_one . 4066 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 8 8 VAL N N 15 508.99 . . 1 . . . . . . . . 4066 1 2 . 1 1 11 11 TYR N N 15 606.0 . . 1 . . . . . . . . 4066 1 3 . 1 1 41 41 LEU N N 15 521.9 . . 1 . . . . . . . . 4066 1 4 . 1 1 44 44 VAL N N 15 336.6 . . 1 . . . . . . . . 4066 1 stop_ save_ save_assigned_chemical_shift_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shift_two _Assigned_chem_shift_list.Entry_ID 4066 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; 15N chemical shift assignments for 15N-D Calculated spin density:spin densities are in atomic units VAL 8 0.000923 TYR 11 0.002116 LEU 41 0.001188 VAL 44 0.000972 ; _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 . . 2 $sample_two . 4066 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 . 1 1 8 8 VAL N N 15 494.5 . . 1 . . . . . . . . 4066 2 2 . 1 1 11 11 TYR N N 15 588.3 . . 1 . . . . . . . . 4066 2 3 . 1 1 41 41 LEU N N 15 507.5 . . 1 . . . . . . . . 4066 2 4 . 1 1 44 44 VAL N N 15 228.4 . . 1 . . . . . . . . 4066 2 stop_ save_