data_4320 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4320 _Entry.Title ; 1H-15N and 1H-13C Dipolar Splittings and Calculated Dipolar Shifts for Reduced Clostridium Pasteurianum Rubredoxin ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1998-08-01 _Entry.Accession_date 1998-08-06 _Entry.Last_release_date 2010-01-06 _Entry.Original_release_date 2010-01-06 _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 Brian Volkman . F. . 4320 2 Steven Wilkens . J. . 4320 3 William Westler . M. . 4320 4 Andrew Lee . L. . 4320 5 Richard Beger . . . 4320 6 Bin Xia . . . 4320 7 John Markley . L. . 4320 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID coupling_constants 4 4320 RDCs 2 4320 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'coupling constants' 109 4320 'residual dipolar couplings' 53 4320 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 . . 2010-01-06 1999-03-15 original author . 4320 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4319 'dipolar coupling data of the oxidized form.' 4320 BMRB 4050 'chemical shift data of the reduced form.' 4320 BMRB 4051 'chemical shift data of the oxidized form.' 4320 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4320 _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 ; Redox-dependent magnetic alignment of Clostridium pasterianum rubredoxin: measurement of magnetic susceptibility anisotropy and prediction of pseudocontact shift contributions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 121 _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 4677 _Citation.Page_last 4688 _Citation.Year 1999 _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 Brian Volkman . F. . 4320 1 2 Steven Wilkens . J. . 4320 1 3 William Westler . M. . 4320 1 4 Andrew Lee . L. . 4320 1 5 Richard Beger . . . 4320 1 6 Bin Xia . . . 4320 1 7 John Markley . L. . 4320 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 4320 1 'Nuclear Magnetic Resonance' 4320 1 'Rubredoxin reduced' 4320 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4320 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9169226 _Citation.Full_citation ; Tjandra, N. & Bax, A., J. Magn. Reson. 124, 512-515, 1997. ; _Citation.Title 'Measurement of dipolar contributions to 1JCH splittings from magnetic-field dependence of J modulation in two-dimensional NMR spectra.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Magn. Reson.' _Citation.Journal_name_full 'Journal of magnetic resonance (San Diego, Calif. : 1997)' _Citation.Journal_volume 124 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1090-7807 _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 512 _Citation.Page_last 515 _Citation.Year 1997 _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 N Tjandra N. . . 4320 2 2 A Bax A. . . 4320 2 stop_ save_ save_citation_two _Citation.Sf_category citations _Citation.Sf_framecode citation_two _Citation.Entry_ID 4320 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Tjandra, N., Grzesiek, S. & Bax, A., J. Am. Chem. Soc., 118, 6264-6272, 1996. ; _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_Rubredoxin-red _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Rubredoxin-red _Assembly.Entry_ID 4320 _Assembly.ID 1 _Assembly.Name 'Reduced 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 '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 4320 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 'Reduced Rubredoxin' 1 $Rdx . . . native . . . . . 4320 1 2 FE2 2 $FE2 . . . native . . . . . 4320 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 FE2 1 1 FE . . . . . . . . . . 4320 1 2 'metal coordination' single . 1 . 1 CYS 9 9 SG . 2 . 2 FE2 1 1 FE . . . . . . . . . . 4320 1 3 'metal coordination' single . 1 . 1 CYS 39 39 SG . 2 . 2 FE2 1 1 FE . . . . . . . . . . 4320 1 4 'metal coordination' single . 1 . 1 CYS 42 42 SG . 2 . 2 FE2 1 1 FE . . . . . . . . . . 4320 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Reduced Rubredoxin' system 4320 1 Rdx abbreviation 4320 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 ; 4320 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rdx _Entity.Sf_category entity _Entity.Sf_framecode Rdx _Entity.Entry_ID 4320 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'rubredoxin peptide' _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 6040 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 . . . . 4320 1 2 no BMRB 4051 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 3 no BMRB 4066 . rubredoxin . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 4 no BMRB 4137 . rubredoxin . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 5 no BMRB 4182 . "reduced rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 6 no BMRB 4319 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 7 no PDB 1B13 . "Clostridium Pasteurianum Rubredoxin G10a Mutant" . . . . . 100.00 54 98.15 98.15 2.01e-29 . . . . 4320 1 8 no PDB 1B2J . "Clostridium Pasteurianum Rubredoxin G43a Mutant" . . . . . 100.00 54 98.15 98.15 2.01e-29 . . . . 4320 1 9 no PDB 1BE7 . "Clostridium Pasteurianum Rubredoxin C42s Mutant" . . . . . 100.00 54 98.15 98.15 4.89e-29 . . . . 4320 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 . . . . 4320 1 11 no PDB 1C09 . "Rubredoxin V44a Cp" . . . . . 100.00 54 98.15 98.15 1.62e-29 . . . . 4320 1 12 no PDB 1FHH . "X-Ray Crystal Structure Of Oxidized Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 13 no PDB 1FHM . "X-Ray Crystal Structure Of Reduced Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 14 no PDB 1IRN . "Rubredoxin (zn-substituted) At 1.2 Angstroms Resolution" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 15 no PDB 1IRO . "Rubredoxin (Oxidized, Fe(Iii)) At 1.1 Angstroms Resolution" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 16 no PDB 1R0F . "Gallium-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 17 no PDB 1R0G . "Mercury-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 18 no PDB 1R0H . "Cobalt-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 19 no PDB 1R0I . "Cadmium-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 20 no PDB 1R0J . "Nickel-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 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 . . . . 4320 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 . . . . 4320 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 . . . . 4320 1 24 no PDB 1T9O . "Crystal Structure Of V44g Cp Rubredoxin" . . . . . 100.00 54 98.15 98.15 8.42e-29 . . . . 4320 1 25 no PDB 1T9Q . "Crystal Structure Of V44l Cp Rubredoxin" . . . . . 100.00 54 98.15 100.00 1.33e-29 . . . . 4320 1 26 no PDB 4MBS . "Crystal Structure Of The Ccr5 Chemokine Receptor" . . . . . 100.00 414 100.00 100.00 3.47e-35 . . . . 4320 1 27 no PDB 4XNV . "The Human P2y1 Receptor In Complex With Bptu" . . . . . 100.00 421 100.00 100.00 4.74e-35 . . . . 4320 1 28 no PDB 4XNW . "The Human P2y1 Receptor In Complex With Mrs2500" . . . . . 100.00 421 100.00 100.00 4.74e-35 . . . . 4320 1 29 no GB AAA23279 . "rubredoxin [Clostridium pasteurianum]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 30 no GB AJA49845 . "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 31 no GB AJA53833 . "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 32 no GB ELP57804 . "Rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 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 . . . . 4320 1 34 no REF WP_003447684 . "rubredoxin [Clostridium pasteurianum]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 35 no SP P00268 . "RecName: Full=Rubredoxin; Short=Rd" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4320 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'rubredoxin peptide' common 4320 1 Rdx abbreviation 4320 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 . 4320 1 2 . LYS . 4320 1 3 . LYS . 4320 1 4 . TYR . 4320 1 5 . THR . 4320 1 6 . CYS . 4320 1 7 . THR . 4320 1 8 . VAL . 4320 1 9 . CYS . 4320 1 10 . GLY . 4320 1 11 . TYR . 4320 1 12 . ILE . 4320 1 13 . TYR . 4320 1 14 . ASN . 4320 1 15 . PRO . 4320 1 16 . GLU . 4320 1 17 . ASP . 4320 1 18 . GLY . 4320 1 19 . ASP . 4320 1 20 . PRO . 4320 1 21 . ASP . 4320 1 22 . ASN . 4320 1 23 . GLY . 4320 1 24 . VAL . 4320 1 25 . ASN . 4320 1 26 . PRO . 4320 1 27 . GLY . 4320 1 28 . THR . 4320 1 29 . ASP . 4320 1 30 . PHE . 4320 1 31 . LYS . 4320 1 32 . ASP . 4320 1 33 . ILE . 4320 1 34 . PRO . 4320 1 35 . ASP . 4320 1 36 . ASP . 4320 1 37 . TRP . 4320 1 38 . VAL . 4320 1 39 . CYS . 4320 1 40 . PRO . 4320 1 41 . LEU . 4320 1 42 . CYS . 4320 1 43 . GLY . 4320 1 44 . VAL . 4320 1 45 . GLY . 4320 1 46 . LYS . 4320 1 47 . ASP . 4320 1 48 . GLN . 4320 1 49 . PHE . 4320 1 50 . GLU . 4320 1 51 . GLU . 4320 1 52 . VAL . 4320 1 53 . GLU . 4320 1 54 . GLU . 4320 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 4320 1 . LYS 2 2 4320 1 . LYS 3 3 4320 1 . TYR 4 4 4320 1 . THR 5 5 4320 1 . CYS 6 6 4320 1 . THR 7 7 4320 1 . VAL 8 8 4320 1 . CYS 9 9 4320 1 . GLY 10 10 4320 1 . TYR 11 11 4320 1 . ILE 12 12 4320 1 . TYR 13 13 4320 1 . ASN 14 14 4320 1 . PRO 15 15 4320 1 . GLU 16 16 4320 1 . ASP 17 17 4320 1 . GLY 18 18 4320 1 . ASP 19 19 4320 1 . PRO 20 20 4320 1 . ASP 21 21 4320 1 . ASN 22 22 4320 1 . GLY 23 23 4320 1 . VAL 24 24 4320 1 . ASN 25 25 4320 1 . PRO 26 26 4320 1 . GLY 27 27 4320 1 . THR 28 28 4320 1 . ASP 29 29 4320 1 . PHE 30 30 4320 1 . LYS 31 31 4320 1 . ASP 32 32 4320 1 . ILE 33 33 4320 1 . PRO 34 34 4320 1 . ASP 35 35 4320 1 . ASP 36 36 4320 1 . TRP 37 37 4320 1 . VAL 38 38 4320 1 . CYS 39 39 4320 1 . PRO 40 40 4320 1 . LEU 41 41 4320 1 . CYS 42 42 4320 1 . GLY 43 43 4320 1 . VAL 44 44 4320 1 . GLY 45 45 4320 1 . LYS 46 46 4320 1 . ASP 47 47 4320 1 . GLN 48 48 4320 1 . PHE 49 49 4320 1 . GLU 50 50 4320 1 . GLU 51 51 4320 1 . VAL 52 52 4320 1 . GLU 53 53 4320 1 . GLU 54 54 4320 1 stop_ save_ save_FE2 _Entity.Sf_category entity _Entity.Sf_framecode FE2 _Entity.Entry_ID 4320 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FE2 _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 FE2 _Entity.Nonpolymer_comp_label $chem_comp_FE2 _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 . FE2 . 4320 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 4320 _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 $Rdx . 1501 organism . 'Clostridium pasteurianum' 'C. pasteurianum' . . Eubacteria . Clostridium pasteurianum . . . . . . . . . . . . . . . . . . . . . 4320 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 4320 _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 $Rdx . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . plasmid . . pET3a . . . . . . 4320 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FE2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FE2 _Chem_comp.Entry_ID 4320 _Chem_comp.ID FE2 _Chem_comp.Provenance . _Chem_comp.Name 'FE (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FE2 _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 FE2 _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 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 Wed Jul 13 15:47:36 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+2] SMILES ACDLabs 10.04 4320 FE2 [Fe++] SMILES_CANONICAL CACTVS 3.341 4320 FE2 [Fe++] SMILES CACTVS 3.341 4320 FE2 [Fe+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4320 FE2 [Fe+2] SMILES 'OpenEye OEToolkits' 1.5.0 4320 FE2 InChI=1S/Fe/q+2 InChI InChI 1.03 4320 FE2 CWYNVVGOOAEACU-UHFFFAOYSA-N InChIKey InChI 1.03 4320 FE2 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(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 4320 FE2 'iron(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4320 FE2 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 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4320 FE2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4320 _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 peptide' [U-15N] . . 1 $Rdx . . . 4 6 mM . . . . 4320 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4320 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4320 _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 peptide' [U-13C] . . 1 $Rdx . . . 4 6 mM . . . . 4320 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4320 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_one _Sample_condition_list.Entry_ID 4320 _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 0.2 n/a 4320 1 temperature 283 1 K 4320 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX95 _Software.Sf_category software _Software.Sf_framecode FELIX95 _Software.Entry_ID 4320 _Software.ID 1 _Software.Name FELIX95 _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Molecular Simulations' . . 4320 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'process raw NMR spectral data from spectrometers' 4320 1 stop_ save_ save_dipfit _Software.Sf_category software _Software.Sf_framecode dipfit _Software.Entry_ID 4320 _Software.ID 2 _Software.Name 'in-house FORTRAN program' _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID ; Perform Levenberg-Marquart non-linear least-squares 2- 3- or 4-parameter fit of dipolar coupling data to extract one-bond NH or CH couplings. ; 4320 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4320 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4320 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4320 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 DMX . . 750 . . . 4320 1 2 spectrometer_2 DMX . . 400 . . . 4320 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 4320 _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 . . . . . . . . . . . . 2 $sample_two . . . 1 $conditions_one . . . . . . . . . . . . . . . . . . . . . 4320 1 2 . . . . . . . . . . . . 1 $sample_one . . . 1 $conditions_one . . . . . . . . . . . . . . . . . . . . . 4320 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_Rubredoxin-re _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_Rubredoxin-re _Chem_shift_reference.Entry_ID 4320 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 4320 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.251449530 . . . . . . . . . 4320 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 . . . . . . . . . 4320 1 stop_ save_ ######################## # Coupling constants # ######################## save_750_CH _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 750_CH _Coupling_constant_list.Entry_ID 4320 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions_one _Coupling_constant_list.Spectrometer_frequency_1H . _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 . . 2 $sample_two . 4320 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 2 $dipfit . . 4320 1 1 $FELIX95 . . 4320 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 1JCAHA . 1 1 1 1 MET CA C 13 . . 1 1 1 1 MET HA H 1 . 147.472 . . 0.006 . . . . . . . . . . . 4320 1 2 1JCAHA . 1 1 2 2 LYS CA C 13 . . 1 1 2 2 LYS HA H 1 . 141.231 . . 0.027 . . . . . . . . . . . 4320 1 3 1JCAHA . 1 1 3 3 LYS CA C 13 . . 1 1 3 3 LYS HA H 1 . 140.127 . . 0.001 . . . . . . . . . . . 4320 1 4 1JCAHA . 1 1 4 4 TYR CA C 13 . . 1 1 4 4 TYR HA H 1 . 141.509 . . 0.011 . . . . . . . . . . . 4320 1 5 1JCAHA . 1 1 14 14 ASN CA C 13 . . 1 1 14 14 ASN HA H 1 . 139.704 . . 0.091 . . . . . . . . . . . 4320 1 6 1JCAHA . 1 1 15 15 PRO CA C 13 . . 1 1 15 15 PRO HA H 1 . 150.453 . . 0.007 . . . . . . . . . . . 4320 1 7 1JCAHA . 1 1 16 16 GLU CA C 13 . . 1 1 16 16 GLU HA H 1 . 146.561 . . 0.015 . . . . . . . . . . . 4320 1 8 1JCAHA . 1 1 19 19 ASP CA C 13 . . 1 1 19 19 ASP HA H 1 . 141.771 . . 0.059 . . . . . . . . . . . 4320 1 9 1JCAHA . 1 1 20 20 PRO CA C 13 . . 1 1 20 20 PRO HA H 1 . 151.430 . . 0.002 . . . . . . . . . . . 4320 1 10 1JCAHA . 1 1 22 22 ASN CA C 13 . . 1 1 22 22 ASN HA H 1 . 135.848 . . 0.032 . . . . . . . . . . . 4320 1 11 1JCAHA . 1 1 24 24 VAL CA C 13 . . 1 1 24 24 VAL HA H 1 . 141.542 . . 0.001 . . . . . . . . . . . 4320 1 12 1JCAHA . 1 1 25 25 ASN CA C 13 . . 1 1 25 25 ASN HA H 1 . 144.950 . . 0.026 . . . . . . . . . . . 4320 1 13 1JCAHA . 1 1 26 26 PRO CA C 13 . . 1 1 26 26 PRO HA H 1 . 146.048 . . 0.007 . . . . . . . . . . . 4320 1 14 1JCAHA . 1 1 30 30 PHE CA C 13 . . 1 1 30 30 PHE HA H 1 . 148.204 . . 0.040 . . . . . . . . . . . 4320 1 15 1JCAHA . 1 1 31 31 LYS CA C 13 . . 1 1 31 31 LYS HA H 1 . 149.268 . . 0.017 . . . . . . . . . . . 4320 1 16 1JCAHA . 1 1 33 33 ILE CA C 13 . . 1 1 33 33 ILE HA H 1 . 144.050 . . 0.005 . . . . . . . . . . . 4320 1 17 1JCAHA . 1 1 34 34 PRO CA C 13 . . 1 1 34 34 PRO HA H 1 . 146.659 . . 0.013 . . . . . . . . . . . 4320 1 18 1JCAHA . 1 1 35 35 ASP CA C 13 . . 1 1 35 35 ASP HA H 1 . 141.878 . . 0.011 . . . . . . . . . . . 4320 1 19 1JCAHA . 1 1 36 36 ASP CA C 13 . . 1 1 36 36 ASP HA H 1 . 142.379 . . 0.013 . . . . . . . . . . . 4320 1 20 1JCAHA . 1 1 37 37 TRP CA C 13 . . 1 1 37 37 TRP HA H 1 . 145.315 . . 0.027 . . . . . . . . . . . 4320 1 21 1JCAHA . 1 1 47 47 ASP CA C 13 . . 1 1 47 47 ASP HA H 1 . 143.714 . . 0.029 . . . . . . . . . . . 4320 1 22 1JCAHA . 1 1 50 50 GLU CA C 13 . . 1 1 50 50 GLU HA H 1 . 141.752 . . 0.016 . . . . . . . . . . . 4320 1 23 1JCAHA . 1 1 51 51 GLU CA C 13 . . 1 1 51 51 GLU HA H 1 . 144.446 . . 0.049 . . . . . . . . . . . 4320 1 24 1JCAHA . 1 1 54 54 GLU CA C 13 . . 1 1 54 54 GLU HA H 1 . 140.798 . . 0.054 . . . . . . . . . . . 4320 1 stop_ save_ save_400_CH _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 400_CH _Coupling_constant_list.Entry_ID 4320 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions_one _Coupling_constant_list.Spectrometer_frequency_1H . _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 . . 2 $sample_two . 4320 2 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 2 $dipfit . . 4320 2 1 $FELIX95 . . 4320 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 1JCAHA . 1 1 1 1 MET CA C 13 . . 1 1 1 1 MET HA H 1 . 146.910 . . 0.053 . . . . . . . . . . . 4320 2 2 1JCAHA . 1 1 2 2 LYS CA C 13 . . 1 1 2 2 LYS HA H 1 . 142.064 . . 0.100 . . . . . . . . . . . 4320 2 3 1JCAHA . 1 1 4 4 TYR CA C 13 . . 1 1 4 4 TYR HA H 1 . 142.814 . . 0.228 . . . . . . . . . . . 4320 2 4 1JCAHA . 1 1 15 15 PRO CA C 13 . . 1 1 15 15 PRO HA H 1 . 151.687 . . 0.074 . . . . . . . . . . . 4320 2 5 1JCAHA . 1 1 16 16 GLU CA C 13 . . 1 1 16 16 GLU HA H 1 . 147.306 . . 0.012 . . . . . . . . . . . 4320 2 6 1JCAHA . 1 1 20 20 PRO CA C 13 . . 1 1 20 20 PRO HA H 1 . 151.337 . . 0.006 . . . . . . . . . . . 4320 2 7 1JCAHA . 1 1 22 22 ASN CA C 13 . . 1 1 22 22 ASN HA H 1 . 138.058 . . 0.062 . . . . . . . . . . . 4320 2 8 1JCAHA . 1 1 24 24 VAL CA C 13 . . 1 1 24 24 VAL HA H 1 . 141.883 . . 0.001 . . . . . . . . . . . 4320 2 9 1JCAHA . 1 1 25 25 ASN CA C 13 . . 1 1 25 25 ASN HA H 1 . 144.856 . . 0.054 . . . . . . . . . . . 4320 2 10 1JCAHA . 1 1 26 26 PRO CA C 13 . . 1 1 26 26 PRO HA H 1 . 146.167 . . 0.316 . . . . . . . . . . . 4320 2 11 1JCAHA . 1 1 30 30 PHE CA C 13 . . 1 1 30 30 PHE HA H 1 . 149.680 . . 0.040 . . . . . . . . . . . 4320 2 12 1JCAHA . 1 1 31 31 LYS CA C 13 . . 1 1 31 31 LYS HA H 1 . 147.255 . . 0.015 . . . . . . . . . . . 4320 2 13 1JCAHA . 1 1 33 33 ILE CA C 13 . . 1 1 33 33 ILE HA H 1 . 143.658 . . 0.058 . . . . . . . . . . . 4320 2 14 1JCAHA . 1 1 34 34 PRO CA C 13 . . 1 1 34 34 PRO HA H 1 . 147.023 . . 0.009 . . . . . . . . . . . 4320 2 15 1JCAHA . 1 1 35 35 ASP CA C 13 . . 1 1 35 35 ASP HA H 1 . 144.021 . . 0.127 . . . . . . . . . . . 4320 2 16 1JCAHA . 1 1 36 36 ASP CA C 13 . . 1 1 36 36 ASP HA H 1 . 140.323 . . 0.121 . . . . . . . . . . . 4320 2 17 1JCAHA . 1 1 37 37 TRP CA C 13 . . 1 1 37 37 TRP HA H 1 . 146.331 . . 0.048 . . . . . . . . . . . 4320 2 18 1JCAHA . 1 1 47 47 ASP CA C 13 . . 1 1 47 47 ASP HA H 1 . 144.620 . . 0.129 . . . . . . . . . . . 4320 2 19 1JCAHA . 1 1 50 50 GLU CA C 13 . . 1 1 50 50 GLU HA H 1 . 140.839 . . 0.045 . . . . . . . . . . . 4320 2 20 1JCAHA . 1 1 51 51 GLU CA C 13 . . 1 1 51 51 GLU HA H 1 . 144.349 . . 0.047 . . . . . . . . . . . 4320 2 21 1JCAHA . 1 1 54 54 GLU CA C 13 . . 1 1 54 54 GLU HA H 1 . 141.506 . . 0.034 . . . . . . . . . . . 4320 2 stop_ save_ save_750_NH _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 750_NH _Coupling_constant_list.Entry_ID 4320 _Coupling_constant_list.ID 3 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions_one _Coupling_constant_list.Spectrometer_frequency_1H . _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_one . 4320 3 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 2 $dipfit . . 4320 3 1 $FELIX95 . . 4320 3 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 1JHNN . 1 1 2 2 LYS H H 1 . . 1 1 2 2 LYS N N 15 . 93.644 . . 0.001 . . . . . . . . . . . 4320 3 2 1JHNN . 1 1 3 3 LYS H H 1 . . 1 1 3 3 LYS N N 15 . 90.748 . . 0.001 . . . . . . . . . . . 4320 3 3 1JHNN . 1 1 5 5 THR H H 1 . . 1 1 5 5 THR N N 15 . 93.012 . . 0.019 . . . . . . . . . . . 4320 3 4 1JHNN . 1 1 13 13 TYR H H 1 . . 1 1 13 13 TYR N N 15 . 91.939 . . 0.747 . . . . . . . . . . . 4320 3 5 1JHNN . 1 1 14 14 ASN H H 1 . . 1 1 14 14 ASN N N 15 . 92.942 . . 0.001 . . . . . . . . . . . 4320 3 6 1JHNN . 1 1 16 16 GLU H H 1 . . 1 1 16 16 GLU N N 15 . 91.780 . . 0.001 . . . . . . . . . . . 4320 3 7 1JHNN . 1 1 17 17 ASP H H 1 . . 1 1 17 17 ASP N N 15 . 92.754 . . 0.001 . . . . . . . . . . . 4320 3 8 1JHNN . 1 1 18 18 GLY H H 1 . . 1 1 18 18 GLY N N 15 . 93.042 . . 0.006 . . . . . . . . . . . 4320 3 9 1JHNN . 1 1 19 19 ASP H H 1 . . 1 1 19 19 ASP N N 15 . 90.486 . . 0.004 . . . . . . . . . . . 4320 3 10 1JHNN . 1 1 21 21 ASP H H 1 . . 1 1 21 21 ASP N N 15 . 92.902 . . 0.000 . . . . . . . . . . . 4320 3 11 1JHNN . 1 1 22 22 ASN H H 1 . . 1 1 22 22 ASN N N 15 . 91.004 . . 0.004 . . . . . . . . . . . 4320 3 12 1JHNN . 1 1 23 23 GLY H H 1 . . 1 1 23 23 GLY N N 15 . 95.252 . . 0.001 . . . . . . . . . . . 4320 3 13 1JHNN . 1 1 24 24 VAL H H 1 . . 1 1 24 24 VAL N N 15 . 92.980 . . 0.002 . . . . . . . . . . . 4320 3 14 1JHNN . 1 1 25 25 ASN H H 1 . . 1 1 25 25 ASN N N 15 . 95.679 . . 0.001 . . . . . . . . . . . 4320 3 15 1JHNN . 1 1 27 27 GLY H H 1 . . 1 1 27 27 GLY N N 15 . 93.353 . . 0.065 . . . . . . . . . . . 4320 3 16 1JHNN . 1 1 28 28 THR H H 1 . . 1 1 28 28 THR N N 15 . 92.672 . . 0.055 . . . . . . . . . . . 4320 3 17 1JHNN . 1 1 29 29 ASP H H 1 . . 1 1 29 29 ASP N N 15 . 93.737 . . 0.068 . . . . . . . . . . . 4320 3 18 1JHNN . 1 1 30 30 PHE H H 1 . . 1 1 30 30 PHE N N 15 . 92.215 . . 0.073 . . . . . . . . . . . 4320 3 19 1JHNN . 1 1 31 31 LYS H H 1 . . 1 1 31 31 LYS N N 15 . 92.665 . . 0.055 . . . . . . . . . . . 4320 3 20 1JHNN . 1 1 32 32 ASP H H 1 . . 1 1 32 32 ASP N N 15 . 92.980 . . 0.060 . . . . . . . . . . . 4320 3 21 1JHNN . 1 1 33 33 ILE H H 1 . . 1 1 33 33 ILE N N 15 . 92.312 . . 0.063 . . . . . . . . . . . 4320 3 22 1JHNN . 1 1 35 35 ASP H H 1 . . 1 1 35 35 ASP N N 15 . 92.276 . . 0.000 . . . . . . . . . . . 4320 3 23 1JHNN . 1 1 36 36 ASP H H 1 . . 1 1 36 36 ASP N N 15 . 93.793 . . 0.006 . . . . . . . . . . . 4320 3 24 1JHNN . 1 1 37 37 TRP H H 1 . . 1 1 37 37 TRP N N 15 . 93.233 . . 0.002 . . . . . . . . . . . 4320 3 25 1JHNN . 1 1 38 38 VAL H H 1 . . 1 1 38 38 VAL N N 15 . 93.465 . . 0.008 . . . . . . . . . . . 4320 3 26 1JHNN . 1 1 46 46 LYS H H 1 . . 1 1 46 46 LYS N N 15 . 88.960 . . 0.020 . . . . . . . . . . . 4320 3 27 1JHNN . 1 1 47 47 ASP H H 1 . . 1 1 47 47 ASP N N 15 . 92.574 . . 0.180 . . . . . . . . . . . 4320 3 28 1JHNN . 1 1 50 50 GLU H H 1 . . 1 1 50 50 GLU N N 15 . 93.069 . . 0.058 . . . . . . . . . . . 4320 3 29 1JHNN . 1 1 51 51 GLU H H 1 . . 1 1 51 51 GLU N N 15 . 95.182 . . 0.066 . . . . . . . . . . . 4320 3 30 1JHNN . 1 1 52 52 VAL H H 1 . . 1 1 52 52 VAL N N 15 . 92.853 . . 0.073 . . . . . . . . . . . 4320 3 31 1JHNN . 1 1 53 53 GLU H H 1 . . 1 1 53 53 GLU N N 15 . 93.674 . . 0.003 . . . . . . . . . . . 4320 3 32 1JHNN . 1 1 54 54 GLU H H 1 . . 1 1 54 54 GLU N N 15 . 92.624 . . 0.001 . . . . . . . . . . . 4320 3 stop_ save_ save_400_NH _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 400_NH _Coupling_constant_list.Entry_ID 4320 _Coupling_constant_list.ID 4 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions_one _Coupling_constant_list.Spectrometer_frequency_1H . _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_one . 4320 4 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 2 $dipfit . . 4320 4 1 $FELIX95 . . 4320 4 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 1JHNN . 1 1 2 2 LYS H H 1 . . 1 1 2 2 LYS N N 15 . 93.493 . . 0.017 . . . . . . . . . . . 4320 4 2 1JHNN . 1 1 3 3 LYS H H 1 . . 1 1 3 3 LYS N N 15 . 92.223 . . 0.001 . . . . . . . . . . . 4320 4 3 1JHNN . 1 1 5 5 THR H H 1 . . 1 1 5 5 THR N N 15 . 92.936 . . 0.027 . . . . . . . . . . . 4320 4 4 1JHNN . 1 1 13 13 TYR H H 1 . . 1 1 13 13 TYR N N 15 . 91.487 . . 0.647 . . . . . . . . . . . 4320 4 5 1JHNN . 1 1 14 14 ASN H H 1 . . 1 1 14 14 ASN N N 15 . 94.247 . . 0.001 . . . . . . . . . . . 4320 4 6 1JHNN . 1 1 16 16 GLU H H 1 . . 1 1 16 16 GLU N N 15 . 92.918 . . 0.011 . . . . . . . . . . . 4320 4 7 1JHNN . 1 1 17 17 ASP H H 1 . . 1 1 17 17 ASP N N 15 . 92.557 . . 0.021 . . . . . . . . . . . 4320 4 8 1JHNN . 1 1 18 18 GLY H H 1 . . 1 1 18 18 GLY N N 15 . 94.325 . . 0.010 . . . . . . . . . . . 4320 4 9 1JHNN . 1 1 19 19 ASP H H 1 . . 1 1 19 19 ASP N N 15 . 91.218 . . 0.013 . . . . . . . . . . . 4320 4 10 1JHNN . 1 1 21 21 ASP H H 1 . . 1 1 21 21 ASP N N 15 . 94.137 . . 0.001 . . . . . . . . . . . 4320 4 11 1JHNN . 1 1 22 22 ASN H H 1 . . 1 1 22 22 ASN N N 15 . 92.305 . . 0.003 . . . . . . . . . . . 4320 4 12 1JHNN . 1 1 23 23 GLY H H 1 . . 1 1 23 23 GLY N N 15 . 94.204 . . 0.042 . . . . . . . . . . . 4320 4 13 1JHNN . 1 1 24 24 VAL H H 1 . . 1 1 24 24 VAL N N 15 . 93.213 . . 0.006 . . . . . . . . . . . 4320 4 14 1JHNN . 1 1 25 25 ASN H H 1 . . 1 1 25 25 ASN N N 15 . 95.358 . . 0.021 . . . . . . . . . . . 4320 4 15 1JHNN . 1 1 27 27 GLY H H 1 . . 1 1 27 27 GLY N N 15 . 93.918 . . 0.035 . . . . . . . . . . . 4320 4 16 1JHNN . 1 1 28 28 THR H H 1 . . 1 1 28 28 THR N N 15 . 93.216 . . 0.016 . . . . . . . . . . . 4320 4 17 1JHNN . 1 1 29 29 ASP H H 1 . . 1 1 29 29 ASP N N 15 . 94.500 . . 0.025 . . . . . . . . . . . 4320 4 18 1JHNN . 1 1 30 30 PHE H H 1 . . 1 1 30 30 PHE N N 15 . 93.541 . . 0.006 . . . . . . . . . . . 4320 4 19 1JHNN . 1 1 31 31 LYS H H 1 . . 1 1 31 31 LYS N N 15 . 93.331 . . 0.023 . . . . . . . . . . . 4320 4 20 1JHNN . 1 1 32 32 ASP H H 1 . . 1 1 32 32 ASP N N 15 . 92.692 . . 0.003 . . . . . . . . . . . 4320 4 21 1JHNN . 1 1 33 33 ILE H H 1 . . 1 1 33 33 ILE N N 15 . 93.758 . . 0.013 . . . . . . . . . . . 4320 4 22 1JHNN . 1 1 35 35 ASP H H 1 . . 1 1 35 35 ASP N N 15 . 92.769 . . 0.013 . . . . . . . . . . . 4320 4 23 1JHNN . 1 1 36 36 ASP H H 1 . . 1 1 36 36 ASP N N 15 . 93.911 . . 0.011 . . . . . . . . . . . 4320 4 24 1JHNN . 1 1 37 37 TRP H H 1 . . 1 1 37 37 TRP N N 15 . 93.628 . . 0.022 . . . . . . . . . . . 4320 4 25 1JHNN . 1 1 38 38 VAL H H 1 . . 1 1 38 38 VAL N N 15 . 93.005 . . 0.030 . . . . . . . . . . . 4320 4 26 1JHNN . 1 1 46 46 LYS H H 1 . . 1 1 46 46 LYS N N 15 . 90.376 . . 0.022 . . . . . . . . . . . 4320 4 27 1JHNN . 1 1 47 47 ASP H H 1 . . 1 1 47 47 ASP N N 15 . 93.918 . . 0.074 . . . . . . . . . . . 4320 4 28 1JHNN . 1 1 50 50 GLU H H 1 . . 1 1 50 50 GLU N N 15 . 92.811 . . 0.116 . . . . . . . . . . . 4320 4 29 1JHNN . 1 1 51 51 GLU H H 1 . . 1 1 51 51 GLU N N 15 . 94.359 . . 0.007 . . . . . . . . . . . 4320 4 30 1JHNN . 1 1 52 52 VAL H H 1 . . 1 1 52 52 VAL N N 15 . 93.324 . . 0.005 . . . . . . . . . . . 4320 4 31 1JHNN . 1 1 53 53 GLU H H 1 . . 1 1 53 53 GLU N N 15 . 93.646 . . 0.007 . . . . . . . . . . . 4320 4 32 1JHNN . 1 1 54 54 GLU H H 1 . . 1 1 54 54 GLU N N 15 . 92.791 . . 0.033 . . . . . . . . . . . 4320 4 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_750-400_CH _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode 750-400_CH _RDC_list.Entry_ID 4320 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $conditions_one _RDC_list.Spectrometer_frequency_1H . _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details ; Calculated difference of measured JCH couplings, taken as [J+D(750)] - [J+D(400)]. Errors were propogated from individual coupling constant measurment errors, which were obtained from duplicate measurments. ; _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID . . 2 $sample_two . 4320 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DCAHA . 1 1 1 1 MET CA C 13 . . 1 1 1 1 MET HA H 1 . 0.562 . . 0.053 . . . . . . . . . . . 4320 1 2 1DCAHA . 1 1 2 2 LYS CA C 13 . . 1 1 2 2 LYS HA H 1 . -0.833 . . 0.104 . . . . . . . . . . . 4320 1 3 1DCAHA . 1 1 4 4 TYR CA C 13 . . 1 1 4 4 TYR HA H 1 . -1.304 . . 0.229 . . . . . . . . . . . 4320 1 4 1DCAHA . 1 1 15 15 PRO CA C 13 . . 1 1 15 15 PRO HA H 1 . -1.234 . . 0.074 . . . . . . . . . . . 4320 1 5 1DCAHA . 1 1 16 16 GLU CA C 13 . . 1 1 16 16 GLU HA H 1 . -0.745 . . 0.019 . . . . . . . . . . . 4320 1 6 1DCAHA . 1 1 20 20 PRO CA C 13 . . 1 1 20 20 PRO HA H 1 . 0.093 . . 0.006 . . . . . . . . . . . 4320 1 7 1DCAHA . 1 1 22 22 ASN CA C 13 . . 1 1 22 22 ASN HA H 1 . -2.210 . . 0.069 . . . . . . . . . . . 4320 1 8 1DCAHA . 1 1 24 24 VAL CA C 13 . . 1 1 24 24 VAL HA H 1 . -0.341 . . 0.002 . . . . . . . . . . . 4320 1 9 1DCAHA . 1 1 25 25 ASN CA C 13 . . 1 1 25 25 ASN HA H 1 . 0.094 . . 0.060 . . . . . . . . . . . 4320 1 10 1DCAHA . 1 1 26 26 PRO CA C 13 . . 1 1 26 26 PRO HA H 1 . -0.118 . . 0.316 . . . . . . . . . . . 4320 1 11 1DCAHA . 1 1 30 30 PHE CA C 13 . . 1 1 30 30 PHE HA H 1 . -1.476 . . 0.057 . . . . . . . . . . . 4320 1 12 1DCAHA . 1 1 31 31 LYS CA C 13 . . 1 1 31 31 LYS HA H 1 . 2.013 . . 0.023 . . . . . . . . . . . 4320 1 13 1DCAHA . 1 1 33 33 ILE CA C 13 . . 1 1 33 33 ILE HA H 1 . 0.391 . . 0.058 . . . . . . . . . . . 4320 1 14 1DCAHA . 1 1 34 34 PRO CA C 13 . . 1 1 34 34 PRO HA H 1 . -0.364 . . 0.016 . . . . . . . . . . . 4320 1 15 1DCAHA . 1 1 35 35 ASP CA C 13 . . 1 1 35 35 ASP HA H 1 . -2.143 . . 0.127 . . . . . . . . . . . 4320 1 16 1DCAHA . 1 1 36 36 ASP CA C 13 . . 1 1 36 36 ASP HA H 1 . 2.056 . . 0.122 . . . . . . . . . . . 4320 1 17 1DCAHA . 1 1 37 37 TRP CA C 13 . . 1 1 37 37 TRP HA H 1 . -1.016 . . 0.055 . . . . . . . . . . . 4320 1 18 1DCAHA . 1 1 47 47 ASP CA C 13 . . 1 1 47 47 ASP HA H 1 . -0.906 . . 0.132 . . . . . . . . . . . 4320 1 19 1DCAHA . 1 1 50 50 GLU CA C 13 . . 1 1 50 50 GLU HA H 1 . 0.913 . . 0.048 . . . . . . . . . . . 4320 1 20 1DCAHA . 1 1 51 51 GLU CA C 13 . . 1 1 51 51 GLU HA H 1 . 0.097 . . 0.069 . . . . . . . . . . . 4320 1 21 1DCAHA . 1 1 54 54 GLU CA C 13 . . 1 1 54 54 GLU HA H 1 . -0.708 . . 0.064 . . . . . . . . . . . 4320 1 stop_ save_ save_750-400_NH _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode 750-400_NH _RDC_list.Entry_ID 4320 _RDC_list.ID 2 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $conditions_one _RDC_list.Spectrometer_frequency_1H . _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details ; Calculated difference of measured JNH couplings, taken as [J+D(750)] - [J+D(400)]. Errors were propogated from individual coupling constant measurment errors, which were obtained from duplicate measurments. ; _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID . . 1 $sample_one . 4320 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DNH . 1 1 2 2 LYS N N 15 . . 1 1 2 2 LYS H H 1 . 0.151 . . 0.017 . . . . . . . . . . . 4320 2 2 1DNH . 1 1 3 3 LYS N N 15 . . 1 1 3 3 LYS H H 1 . -1.474 . . 0.001 . . . . . . . . . . . 4320 2 3 1DNH . 1 1 5 5 THR N N 15 . . 1 1 5 5 THR H H 1 . 0.076 . . 0.033 . . . . . . . . . . . 4320 2 4 1DNH . 1 1 13 13 TYR N N 15 . . 1 1 13 13 TYR H H 1 . 0.452 . . 0.988 . . . . . . . . . . . 4320 2 5 1DNH . 1 1 14 14 ASN N N 15 . . 1 1 14 14 ASN H H 1 . -1.305 . . 0.002 . . . . . . . . . . . 4320 2 6 1DNH . 1 1 16 16 GLU N N 15 . . 1 1 16 16 GLU H H 1 . -1.139 . . 0.011 . . . . . . . . . . . 4320 2 7 1DNH . 1 1 17 17 ASP N N 15 . . 1 1 17 17 ASP H H 1 . 0.197 . . 0.021 . . . . . . . . . . . 4320 2 8 1DNH . 1 1 18 18 GLY N N 15 . . 1 1 18 18 GLY H H 1 . -1.283 . . 0.012 . . . . . . . . . . . 4320 2 9 1DNH . 1 1 19 19 ASP N N 15 . . 1 1 19 19 ASP H H 1 . -0.732 . . 0.014 . . . . . . . . . . . 4320 2 10 1DNH . 1 1 21 21 ASP N N 15 . . 1 1 21 21 ASP H H 1 . -1.235 . . 0.001 . . . . . . . . . . . 4320 2 11 1DNH . 1 1 22 22 ASN N N 15 . . 1 1 22 22 ASN H H 1 . -1.302 . . 0.005 . . . . . . . . . . . 4320 2 12 1DNH . 1 1 23 23 GLY N N 15 . . 1 1 23 23 GLY H H 1 . 1.048 . . 0.042 . . . . . . . . . . . 4320 2 13 1DNH . 1 1 24 24 VAL N N 15 . . 1 1 24 24 VAL H H 1 . -0.233 . . 0.006 . . . . . . . . . . . 4320 2 14 1DNH . 1 1 25 25 ASN N N 15 . . 1 1 25 25 ASN H H 1 . 0.321 . . 0.021 . . . . . . . . . . . 4320 2 15 1DNH . 1 1 27 27 GLY N N 15 . . 1 1 27 27 GLY H H 1 . -0.565 . . 0.074 . . . . . . . . . . . 4320 2 16 1DNH . 1 1 28 28 THR N N 15 . . 1 1 28 28 THR H H 1 . -0.544 . . 0.057 . . . . . . . . . . . 4320 2 17 1DNH . 1 1 29 29 ASP N N 15 . . 1 1 29 29 ASP H H 1 . -0.763 . . 0.072 . . . . . . . . . . . 4320 2 18 1DNH . 1 1 30 30 PHE N N 15 . . 1 1 30 30 PHE H H 1 . -1.326 . . 0.073 . . . . . . . . . . . 4320 2 19 1DNH . 1 1 31 31 LYS N N 15 . . 1 1 31 31 LYS H H 1 . -0.665 . . 0.059 . . . . . . . . . . . 4320 2 20 1DNH . 1 1 32 32 ASP N N 15 . . 1 1 32 32 ASP H H 1 . 0.288 . . 0.060 . . . . . . . . . . . 4320 2 21 1DNH . 1 1 33 33 ILE N N 15 . . 1 1 33 33 ILE H H 1 . -1.446 . . 0.064 . . . . . . . . . . . 4320 2 22 1DNH . 1 1 35 35 ASP N N 15 . . 1 1 35 35 ASP H H 1 . -0.493 . . 0.013 . . . . . . . . . . . 4320 2 23 1DNH . 1 1 36 36 ASP N N 15 . . 1 1 36 36 ASP H H 1 . -0.118 . . 0.013 . . . . . . . . . . . 4320 2 24 1DNH . 1 1 37 37 TRP N N 15 . . 1 1 37 37 TRP H H 1 . -0.396 . . 0.022 . . . . . . . . . . . 4320 2 25 1DNH . 1 1 38 38 VAL N N 15 . . 1 1 38 38 VAL H H 1 . 0.460 . . 0.031 . . . . . . . . . . . 4320 2 26 1DNH . 1 1 46 46 LYS N N 15 . . 1 1 46 46 LYS H H 1 . -1.416 . . 0.030 . . . . . . . . . . . 4320 2 27 1DNH . 1 1 47 47 ASP N N 15 . . 1 1 47 47 ASP H H 1 . -1.344 . . 0.195 . . . . . . . . . . . 4320 2 28 1DNH . 1 1 50 50 GLU N N 15 . . 1 1 50 50 GLU H H 1 . 0.258 . . 0.130 . . . . . . . . . . . 4320 2 29 1DNH . 1 1 51 51 GLU N N 15 . . 1 1 51 51 GLU H H 1 . 0.823 . . 0.067 . . . . . . . . . . . 4320 2 30 1DNH . 1 1 52 52 VAL N N 15 . . 1 1 52 52 VAL H H 1 . -0.471 . . 0.073 . . . . . . . . . . . 4320 2 31 1DNH . 1 1 53 53 GLU N N 15 . . 1 1 53 53 GLU H H 1 . 0.028 . . 0.008 . . . . . . . . . . . 4320 2 32 1DNH . 1 1 54 54 GLU N N 15 . . 1 1 54 54 GLU H H 1 . -0.166 . . 0.033 . . . . . . . . . . . 4320 2 stop_ save_