data_16579 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16579 _Entry.Title ; 2J coupling constants in oxidized Flavodoxin from Desulfovibrio vulgaris (Hildenborough) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-10-25 _Entry.Accession_date 2009-10-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Jurgen Schmidt . M. . 16579 2 Frank Lohr . . . 16579 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID coupling_constants 4 16579 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'coupling constants' 536 16579 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-03-24 2009-10-25 update BMRB 'complete entry citation' 16579 1 . . 2010-02-08 2009-10-25 original author 'original release' 16579 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15724 '3J coupling constants related to phi-torsions in oxidized flavodoxin' 16579 BMRB 15725 '3J coupling constants related to chi1-torsions in oxidized flavodoxin' 16579 BMRB 15904 '1J coupling constants related to the Ca carbons in oxidized Flavodoxin' 16579 BMRB 16580 '2J coupling constants in Ribonuclease T1' 16579 BMRB 16581 '2J coupling constants in Frataxin C-terminal domain' 16579 BMRB 16582 '2J coupling constants in human Ubiquitin' 16579 BMRB 16583 '2J coupling constants in Xylanase' 16579 BMRB 16584 '2J coupling constants in DFPase' 16579 BMRB 5540 '1H, 13C and 15N chemical shift assignments for reduced flavodoxin' 16579 BMRB 5571 '1H, 13C and 15N chemical shift assignments for oxidized flavodoxin' 16579 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16579 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20131375 _Citation.Full_citation . _Citation.Title 'Correlation of (2)J couplings with protein secondary structure.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 78 _Citation.Journal_issue 6 _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 1544 _Citation.Page_last 1562 _Citation.Year 2010 _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 Jurgen Schmidt . M. . 16579 1 2 Yixun Hua . . . 16579 1 3 Frank Lohr . . . 16579 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'data mining' 16579 1 statistics 16579 1 'torsion angles' 16579 1 'two-bond coupling' 16579 1 stop_ save_ save_Permi_&_Annila_2000 _Citation.Sf_category citations _Citation.Sf_framecode Permi_&_Annila_2000 _Citation.Entry_ID 16579 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10805128 _Citation.Full_citation . _Citation.Title 'Transverse relaxation optimised spin-state selective NMR experiments for measurement of residual dipolar couplings' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 16 _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 221 _Citation.Page_last 227 _Citation.Year 2000 _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 P. Permi . . . 16579 2 2 A. Annila . . . 16579 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '2JCAN_ measurement' 16579 2 '2JCOHN measurement' 16579 2 '2JHNCA measurement' 16579 2 'IPAP method' 16579 2 stop_ save_ save_Permi_2003 _Citation.Sf_category citations _Citation.Sf_framecode Permi_2003 _Citation.Entry_ID 16579 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14512731 _Citation.Full_citation . _Citation.Title 'Measurement of residual dipolar couplings from 1Halpha to 13Calpha and 15N using a simple HNCA-based experiment' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 27 _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 341 _Citation.Page_last 349 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. Permi . . . 16579 3 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '2JN_HA measurement' 16579 3 stop_ save_ save_Wienk_et_al_2003 _Citation.Sf_category citations _Citation.Sf_framecode Wienk_et_al_2003 _Citation.Entry_ID 16579 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12652122 _Citation.Full_citation . _Citation.Title 'Simultaneous measurement of protein one-bond and two-bond nitrogen-carbon coupling constants using an internally referenced quantitative J-correlated [15N,1H]-TROSY-HNC experiment' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 25 _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 133 _Citation.Page_last 145 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Wienk . L.J. . 16579 4 2 M. Martinez . M. . 16579 4 3 G. Yalloway . N. . 16579 4 4 J. Schmidt . M. . 16579 4 5 C. Perez . . . 16579 4 6 H. Ruterjans . . . 16579 4 7 F. Lohr . . . 16579 4 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '2JCAN_ measurement' 16579 4 'quantitative J correlation' 16579 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16579 _Assembly.ID 1 _Assembly.Name 'Flavodoxin oxidized' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 16149.3 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 protein 1 $Flavodoxin A . yes native no no . . . 16579 1 2 ligand 2 $FMN B . no native no no . . . 16579 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1J8Q . . X-ray 1.34 . 'N-terminal Pro2Ala mutant' 16579 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 16579 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Flavodoxin _Entity.Sf_category entity _Entity.Sf_framecode Flavodoxin _Entity.Entry_ID 16579 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Flavodoxin _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 ; PKALIVYGSTTGNTEYTAET IARELADAGYEVDSRDAASV EAGGLFEGFDLVLLGCSTWG DDSIELQDDFIPLFDSLEET GAQGRKVACFGCGDSSYEYF CGAVDAIEEKLKNLGAEIVQ DGLRIDGDPRAARDDIVGWA HDVRGAI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1 2 PRO 2 3 LYS 3 4 ALA 4 5 LEU ... 147 148 ILE ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 147 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15693.0 _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 15724 . Flavodoxin . . . . . 100.00 147 100.00 100.00 4.88e-99 . . . . 16579 1 2 no BMRB 15725 . Flavodoxin . . . . . 100.00 147 100.00 100.00 4.88e-99 . . . . 16579 1 3 no BMRB 15904 . Flavodoxin . . . . . 100.00 147 100.00 100.00 4.88e-99 . . . . 16579 1 4 no PDB 1AKQ . "D95a Oxidized Flavodoxin Mutant From D. Vulgaris" . . . . . 100.00 147 99.32 99.32 4.11e-98 . . . . 16579 1 5 no PDB 1AKR . "G61a Oxidized Flavodoxin Mutant" . . . . . 100.00 147 99.32 99.32 1.89e-98 . . . . 16579 1 6 no PDB 1AKT . "G61n Oxidized Flavodoxin Mutant" . . . . . 100.00 147 99.32 99.32 2.00e-98 . . . . 16579 1 7 no PDB 1AKU . "D95a Hydroquinone Flavodoxin Mutant From D. Vulgaris" . . . . . 100.00 147 99.32 99.32 4.11e-98 . . . . 16579 1 8 no PDB 1AKV . "D95a Semiquinone Flavodoxin Mutant From D. Vulgaris" . . . . . 100.00 147 99.32 99.32 4.11e-98 . . . . 16579 1 9 no PDB 1AKW . "G61l Oxidized Flavodoxin Mutant" . . . . . 100.00 147 99.32 99.32 8.09e-98 . . . . 16579 1 10 no PDB 1AZL . "G61v Flavodoxin Mutant From Desulfovibrio Vulgaris" . . . . . 100.00 147 99.32 99.32 6.36e-98 . . . . 16579 1 11 no PDB 1BU5 . "X-Ray Crystal Structure Of The Desulfovibrio Vulgaris (Hildenborough) Apoflavodoxin-Riboflavin Complex" . . . . . 100.00 147 100.00 100.00 4.88e-99 . . . . 16579 1 12 no PDB 1C7E . "D95e Hydroquinone Flavodoxin Mutant From D. Vulgaris" . . . . . 100.00 147 99.32 100.00 1.77e-98 . . . . 16579 1 13 no PDB 1C7F . "D95e Oxidized Flavodoxin Mutant From D. Vulgaris" . . . . . 100.00 147 99.32 100.00 1.77e-98 . . . . 16579 1 14 no PDB 1F4P . "Y98w Flavodoxin Mutant 1.5a (D. Vulgaris)" . . . . . 100.00 147 99.32 100.00 3.16e-98 . . . . 16579 1 15 no PDB 1FX1 . "A Crystallographic Structural Study Of The Oxidation States Of Desulfovibrio Vulgaris Flavodoxin" . . . . . 100.00 148 98.64 100.00 2.00e-98 . . . . 16579 1 16 no PDB 1I1O . "Room Temperature Crystal Structure Flavodoxin D. Vulgaris Mutant Y98h At 2.0 Ang. Resolution" . . . . . 99.32 147 99.32 100.00 2.87e-97 . . . . 16579 1 17 no PDB 1J8Q . "Low Temperature (100k) Crystal Structure Of Flavodoxin D. Vulgaris Wild-Type At 1.35 Angstrom Resolution" . . . . . 99.32 147 100.00 100.00 7.17e-98 . . . . 16579 1 18 no PDB 1J9E . "Low Temperature (100k) Crystal Structure Of Flavodoxin D. Vulgaris S35c Mutant At 1.44 Angstrom Resolution" . . . . . 99.32 147 99.32 99.32 7.03e-97 . . . . 16579 1 19 no PDB 1J9G . "Low Temperature (100k) Crystal Structure Of Flavodoxin D. Vulgaris S64c Mutant, Monomer Oxidised, At 2.4 Angstrom Resolution" . . . . . 99.32 147 99.32 99.32 7.03e-97 . . . . 16579 1 20 no PDB 1WSB . "Flavodoxin Mutant- S64c" . . . . . 99.32 148 99.32 99.32 4.85e-97 . . . . 16579 1 21 no PDB 1WSW . "Low Temperature (100k) Crystal Structure Of Flavodoxin Mutant S64c, Dimer, Semiquinone State" . . . . . 99.32 148 99.32 99.32 4.85e-97 . . . . 16579 1 22 no PDB 1XT6 . "S35c Flavodoxin Mutant In The Semiquinone State" . . . . . 99.32 147 99.32 99.32 7.03e-97 . . . . 16579 1 23 no PDB 1XYV . "Low Temperature (100k) Crystal Structure Of Flavodoxin Mutant S64c, Monomer, Semiquinone State" . . . . . 99.32 148 99.32 99.32 4.85e-97 . . . . 16579 1 24 no PDB 1XYY . "Low Temperature (100k) Crystal Structure Of Flavodoxin Mutant S64c, Homodimer, Oxidised State" . . . . . 99.32 148 99.32 99.32 4.85e-97 . . . . 16579 1 25 no PDB 2FX2 . "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" . . . . . 99.32 147 100.00 100.00 7.17e-98 . . . . 16579 1 26 no PDB 3FX2 . "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" . . . . . 99.32 147 100.00 100.00 7.17e-98 . . . . 16579 1 27 no PDB 4FX2 . "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" . . . . . 99.32 147 100.00 100.00 7.17e-98 . . . . 16579 1 28 no PDB 5FX2 . "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" . . . . . 99.32 147 100.00 100.00 7.17e-98 . . . . 16579 1 29 no GB AAA23367 . "flavodoxin [Desulfovibrio vulgaris]" . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 16579 1 30 no GB AAS97152 . "flavodoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 16579 1 31 no GB ABM27599 . "flavodoxin [Desulfovibrio vulgaris DP4]" . . . . . 100.00 148 97.28 98.64 4.40e-97 . . . . 16579 1 32 no GB ADP87615 . "flavodoxin [Desulfovibrio vulgaris RCH1]" . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 16579 1 33 no PRF 1501261A . flavodoxin . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 16579 1 34 no PRF 1804236A . flavodoxin . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 16579 1 35 no REF WP_010939949 . "flavodoxin [Desulfovibrio vulgaris]" . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 16579 1 36 no REF WP_011791702 . "flavodoxin [Desulfovibrio vulgaris]" . . . . . 100.00 148 97.28 98.64 4.40e-97 . . . . 16579 1 37 no REF YP_011892 . "flavodoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 16579 1 38 no SP P00323 . "RecName: Full=Flavodoxin" . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 16579 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'electron transfer' 16579 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 2 PRO . 16579 1 2 3 LYS . 16579 1 3 4 ALA . 16579 1 4 5 LEU . 16579 1 5 6 ILE . 16579 1 6 7 VAL . 16579 1 7 8 TYR . 16579 1 8 9 GLY . 16579 1 9 10 SER . 16579 1 10 11 THR . 16579 1 11 12 THR . 16579 1 12 13 GLY . 16579 1 13 14 ASN . 16579 1 14 15 THR . 16579 1 15 16 GLU . 16579 1 16 17 TYR . 16579 1 17 18 THR . 16579 1 18 19 ALA . 16579 1 19 20 GLU . 16579 1 20 21 THR . 16579 1 21 22 ILE . 16579 1 22 23 ALA . 16579 1 23 24 ARG . 16579 1 24 25 GLU . 16579 1 25 26 LEU . 16579 1 26 27 ALA . 16579 1 27 28 ASP . 16579 1 28 29 ALA . 16579 1 29 30 GLY . 16579 1 30 31 TYR . 16579 1 31 32 GLU . 16579 1 32 33 VAL . 16579 1 33 34 ASP . 16579 1 34 35 SER . 16579 1 35 36 ARG . 16579 1 36 37 ASP . 16579 1 37 38 ALA . 16579 1 38 39 ALA . 16579 1 39 40 SER . 16579 1 40 41 VAL . 16579 1 41 42 GLU . 16579 1 42 43 ALA . 16579 1 43 44 GLY . 16579 1 44 45 GLY . 16579 1 45 46 LEU . 16579 1 46 47 PHE . 16579 1 47 48 GLU . 16579 1 48 49 GLY . 16579 1 49 50 PHE . 16579 1 50 51 ASP . 16579 1 51 52 LEU . 16579 1 52 53 VAL . 16579 1 53 54 LEU . 16579 1 54 55 LEU . 16579 1 55 56 GLY . 16579 1 56 57 CYS . 16579 1 57 58 SER . 16579 1 58 59 THR . 16579 1 59 60 TRP . 16579 1 60 61 GLY . 16579 1 61 62 ASP . 16579 1 62 63 ASP . 16579 1 63 64 SER . 16579 1 64 65 ILE . 16579 1 65 66 GLU . 16579 1 66 67 LEU . 16579 1 67 68 GLN . 16579 1 68 69 ASP . 16579 1 69 70 ASP . 16579 1 70 71 PHE . 16579 1 71 72 ILE . 16579 1 72 73 PRO . 16579 1 73 74 LEU . 16579 1 74 75 PHE . 16579 1 75 76 ASP . 16579 1 76 77 SER . 16579 1 77 78 LEU . 16579 1 78 79 GLU . 16579 1 79 80 GLU . 16579 1 80 81 THR . 16579 1 81 82 GLY . 16579 1 82 83 ALA . 16579 1 83 84 GLN . 16579 1 84 85 GLY . 16579 1 85 86 ARG . 16579 1 86 87 LYS . 16579 1 87 88 VAL . 16579 1 88 89 ALA . 16579 1 89 90 CYS . 16579 1 90 91 PHE . 16579 1 91 92 GLY . 16579 1 92 93 CYS . 16579 1 93 94 GLY . 16579 1 94 95 ASP . 16579 1 95 96 SER . 16579 1 96 97 SER . 16579 1 97 98 TYR . 16579 1 98 99 GLU . 16579 1 99 100 TYR . 16579 1 100 101 PHE . 16579 1 101 102 CYS . 16579 1 102 103 GLY . 16579 1 103 104 ALA . 16579 1 104 105 VAL . 16579 1 105 106 ASP . 16579 1 106 107 ALA . 16579 1 107 108 ILE . 16579 1 108 109 GLU . 16579 1 109 110 GLU . 16579 1 110 111 LYS . 16579 1 111 112 LEU . 16579 1 112 113 LYS . 16579 1 113 114 ASN . 16579 1 114 115 LEU . 16579 1 115 116 GLY . 16579 1 116 117 ALA . 16579 1 117 118 GLU . 16579 1 118 119 ILE . 16579 1 119 120 VAL . 16579 1 120 121 GLN . 16579 1 121 122 ASP . 16579 1 122 123 GLY . 16579 1 123 124 LEU . 16579 1 124 125 ARG . 16579 1 125 126 ILE . 16579 1 126 127 ASP . 16579 1 127 128 GLY . 16579 1 128 129 ASP . 16579 1 129 130 PRO . 16579 1 130 131 ARG . 16579 1 131 132 ALA . 16579 1 132 133 ALA . 16579 1 133 134 ARG . 16579 1 134 135 ASP . 16579 1 135 136 ASP . 16579 1 136 137 ILE . 16579 1 137 138 VAL . 16579 1 138 139 GLY . 16579 1 139 140 TRP . 16579 1 140 141 ALA . 16579 1 141 142 HIS . 16579 1 142 143 ASP . 16579 1 143 144 VAL . 16579 1 144 145 ARG . 16579 1 145 146 GLY . 16579 1 146 147 ALA . 16579 1 147 148 ILE . 16579 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 . PRO 1 1 16579 1 . LYS 2 2 16579 1 . ALA 3 3 16579 1 . LEU 4 4 16579 1 . ILE 5 5 16579 1 . VAL 6 6 16579 1 . TYR 7 7 16579 1 . GLY 8 8 16579 1 . SER 9 9 16579 1 . THR 10 10 16579 1 . THR 11 11 16579 1 . GLY 12 12 16579 1 . ASN 13 13 16579 1 . THR 14 14 16579 1 . GLU 15 15 16579 1 . TYR 16 16 16579 1 . THR 17 17 16579 1 . ALA 18 18 16579 1 . GLU 19 19 16579 1 . THR 20 20 16579 1 . ILE 21 21 16579 1 . ALA 22 22 16579 1 . ARG 23 23 16579 1 . GLU 24 24 16579 1 . LEU 25 25 16579 1 . ALA 26 26 16579 1 . ASP 27 27 16579 1 . ALA 28 28 16579 1 . GLY 29 29 16579 1 . TYR 30 30 16579 1 . GLU 31 31 16579 1 . VAL 32 32 16579 1 . ASP 33 33 16579 1 . SER 34 34 16579 1 . ARG 35 35 16579 1 . ASP 36 36 16579 1 . ALA 37 37 16579 1 . ALA 38 38 16579 1 . SER 39 39 16579 1 . VAL 40 40 16579 1 . GLU 41 41 16579 1 . ALA 42 42 16579 1 . GLY 43 43 16579 1 . GLY 44 44 16579 1 . LEU 45 45 16579 1 . PHE 46 46 16579 1 . GLU 47 47 16579 1 . GLY 48 48 16579 1 . PHE 49 49 16579 1 . ASP 50 50 16579 1 . LEU 51 51 16579 1 . VAL 52 52 16579 1 . LEU 53 53 16579 1 . LEU 54 54 16579 1 . GLY 55 55 16579 1 . CYS 56 56 16579 1 . SER 57 57 16579 1 . THR 58 58 16579 1 . TRP 59 59 16579 1 . GLY 60 60 16579 1 . ASP 61 61 16579 1 . ASP 62 62 16579 1 . SER 63 63 16579 1 . ILE 64 64 16579 1 . GLU 65 65 16579 1 . LEU 66 66 16579 1 . GLN 67 67 16579 1 . ASP 68 68 16579 1 . ASP 69 69 16579 1 . PHE 70 70 16579 1 . ILE 71 71 16579 1 . PRO 72 72 16579 1 . LEU 73 73 16579 1 . PHE 74 74 16579 1 . ASP 75 75 16579 1 . SER 76 76 16579 1 . LEU 77 77 16579 1 . GLU 78 78 16579 1 . GLU 79 79 16579 1 . THR 80 80 16579 1 . GLY 81 81 16579 1 . ALA 82 82 16579 1 . GLN 83 83 16579 1 . GLY 84 84 16579 1 . ARG 85 85 16579 1 . LYS 86 86 16579 1 . VAL 87 87 16579 1 . ALA 88 88 16579 1 . CYS 89 89 16579 1 . PHE 90 90 16579 1 . GLY 91 91 16579 1 . CYS 92 92 16579 1 . GLY 93 93 16579 1 . ASP 94 94 16579 1 . SER 95 95 16579 1 . SER 96 96 16579 1 . TYR 97 97 16579 1 . GLU 98 98 16579 1 . TYR 99 99 16579 1 . PHE 100 100 16579 1 . CYS 101 101 16579 1 . GLY 102 102 16579 1 . ALA 103 103 16579 1 . VAL 104 104 16579 1 . ASP 105 105 16579 1 . ALA 106 106 16579 1 . ILE 107 107 16579 1 . GLU 108 108 16579 1 . GLU 109 109 16579 1 . LYS 110 110 16579 1 . LEU 111 111 16579 1 . LYS 112 112 16579 1 . ASN 113 113 16579 1 . LEU 114 114 16579 1 . GLY 115 115 16579 1 . ALA 116 116 16579 1 . GLU 117 117 16579 1 . ILE 118 118 16579 1 . VAL 119 119 16579 1 . GLN 120 120 16579 1 . ASP 121 121 16579 1 . GLY 122 122 16579 1 . LEU 123 123 16579 1 . ARG 124 124 16579 1 . ILE 125 125 16579 1 . ASP 126 126 16579 1 . GLY 127 127 16579 1 . ASP 128 128 16579 1 . PRO 129 129 16579 1 . ARG 130 130 16579 1 . ALA 131 131 16579 1 . ALA 132 132 16579 1 . ARG 133 133 16579 1 . ASP 134 134 16579 1 . ASP 135 135 16579 1 . ILE 136 136 16579 1 . VAL 137 137 16579 1 . GLY 138 138 16579 1 . TRP 139 139 16579 1 . ALA 140 140 16579 1 . HIS 141 141 16579 1 . ASP 142 142 16579 1 . VAL 143 143 16579 1 . ARG 144 144 16579 1 . GLY 145 145 16579 1 . ALA 146 146 16579 1 . ILE 147 147 16579 1 stop_ save_ save_FMN _Entity.Sf_category entity _Entity.Sf_framecode FMN _Entity.Entry_ID 16579 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FMN _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 FMN _Entity.Nonpolymer_comp_label $chem_comp_FMN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . FMN . 16579 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 16579 _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 $Flavodoxin . 882 organism . 'Desulfovibrio vulgaris' 'Desulfovibrio vulgaris' . . Eubacteria . Desulfovibrio vulgaris Hildenborough . . . . . . . . . . . . . . . . . . . . 16579 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 16579 _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 $Flavodoxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli TG2 . . . . . . . . . . . . . . . pDKFL300 . . . . . . 16579 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FMN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FMN _Chem_comp.Entry_ID 16579 _Chem_comp.ID FMN _Chem_comp.Provenance . _Chem_comp.Name 'FLAVIN MONONUCLEOTIDE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FMN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FMN _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 'RIBOFLAVIN MONOPHOSPHATE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C17 H21 N4 O9 P' _Chem_comp.Formula_weight 456.344 _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 1FLM _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 Tue Jun 9 14:07:53 2009 ; _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 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16579 FMN Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16579 FMN Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C SMILES_CANONICAL CACTVS 3.341 16579 FMN Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C SMILES CACTVS 3.341 16579 FMN FVTCRASFADXXNN-DDLGOASUDN InChIKey InChI 1.02b 16579 FMN InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1/f/h20,27-28H InChI InChI 1.02b 16579 FMN O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C SMILES ACDLabs 10.04 16579 FMN 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 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol 'SYSTEMATIC NAME' ACDLabs 10.04 16579 FMN '[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16579 FMN 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 N1 . N1 . . N . . N 0 . . . . yes no . . . . 33.864 . 7.225 . 13.583 . -2.375 -0.670 2.115 1 . 16579 FMN C2 . C2 . . C . . N 0 . . . . yes no . . . . 33.031 . 6.319 . 13.062 . -3.527 -0.439 2.740 2 . 16579 FMN O2 . O2 . . O . . N 0 . . . . no no . . . . 33.185 . 5.133 . 13.215 . -4.559 -0.724 2.160 3 . 16579 FMN N3 . N3 . . N . . N 0 . . . . yes no . . . . 31.974 . 6.721 . 12.176 . -3.621 0.087 3.969 4 . 16579 FMN C4 . C4 . . C . . N 0 . . . . yes no . . . . 31.788 . 8.007 . 11.826 . -2.518 0.428 4.675 5 . 16579 FMN O4 . O4 . . O . . N 0 . . . . no no . . . . 30.899 . 8.358 . 11.037 . -2.601 0.906 5.789 6 . 16579 FMN C4A . C4A . . C . . N 0 . . . . yes no . . . . 32.736 . 8.990 . 12.357 . -1.206 0.195 4.031 7 . 16579 FMN N5 . N5 . . N . . N 0 . . . . yes no . . . . 32.559 . 10.279 . 12.130 . -0.076 0.487 4.623 8 . 16579 FMN C5A . C5A . . C . . N 0 . . . . yes no . . . . 33.345 . 11.186 . 12.722 . 1.093 0.262 4.011 9 . 16579 FMN C6 . C6 . . C . . N 0 . . . . yes no . . . . 33.122 . 12.607 . 12.487 . 2.299 0.584 4.665 10 . 16579 FMN C7 . C7 . . C . . N 0 . . . . yes no . . . . 33.814 . 13.518 . 13.226 . 3.490 0.356 4.046 11 . 16579 FMN C7M . C7M . . C . . N 0 . . . . no no . . . . 33.489 . 15.018 . 13.122 . 4.776 0.703 4.752 12 . 16579 FMN C8 . C8 . . C . . N 0 . . . . yes no . . . . 34.893 . 13.117 . 14.090 . 3.534 -0.186 2.766 13 . 16579 FMN C8M . C8M . . C . . N 0 . . . . no no . . . . 35.812 . 14.115 . 14.778 . 4.865 -0.427 2.102 14 . 16579 FMN C9 . C9 . . C . . N 0 . . . . yes no . . . . 35.153 . 11.792 . 14.273 . 2.372 -0.515 2.104 15 . 16579 FMN C9A . C9A . . C . . N 0 . . . . yes no . . . . 34.382 . 10.809 . 13.674 . 1.140 -0.295 2.713 16 . 16579 FMN N10 . N10 . . N . . N 0 . . . . yes no . . . . 34.557 . 9.434 . 13.883 . -0.025 -0.617 2.052 17 . 16579 FMN C10 . C10 . . C . . N 0 . . . . yes no . . . . 33.786 . 8.495 . 13.263 . -1.213 -0.387 2.679 18 . 16579 FMN C1' . C1' . . C . . N 0 . . . . no no . . . . 35.554 . 8.925 . 14.861 . 0.011 -1.195 0.706 19 . 16579 FMN C2' . C2' . . C . . S 0 . . . . no no . . . . 34.789 . 8.587 . 16.157 . -0.020 -0.072 -0.331 20 . 16579 FMN O2' . O2' . . O . . N 0 . . . . no no . . . . 34.417 . 9.829 . 16.794 . -1.219 0.688 -0.173 21 . 16579 FMN C3' . C3' . . C . . S 0 . . . . no no . . . . 35.681 . 7.821 . 17.150 . 0.018 -0.675 -1.737 22 . 16579 FMN O3' . O3' . . O . . N 0 . . . . no no . . . . 36.849 . 8.662 . 17.488 . 1.217 -1.436 -1.895 23 . 16579 FMN C4' . C4' . . C . . R 0 . . . . no no . . . . 36.212 . 6.518 . 16.591 . -0.013 0.447 -2.775 24 . 16579 FMN O4' . O4' . . O . . N 0 . . . . no no . . . . 35.149 . 5.804 . 15.909 . -1.213 1.208 -2.617 25 . 16579 FMN C5' . C5' . . C . . N 0 . . . . no no . . . . 36.712 . 5.634 . 17.721 . 0.025 -0.156 -4.181 26 . 16579 FMN O5' . O5' . . O . . N 0 . . . . no no . . . . 35.604 . 5.252 . 18.579 . -0.005 0.892 -5.151 27 . 16579 FMN P . P . . P . . N 0 . . . . no no . . . . 35.837 . 4.628 . 20.038 . 0.038 0.189 -6.598 28 . 16579 FMN O1P . O1P . . O . . N 0 . . . . no no . . . . 36.585 . 5.692 . 20.802 . -1.134 -0.700 -6.750 29 . 16579 FMN O2P . O2P . . O . . N 0 . . . . no no . . . . 36.682 . 3.364 . 19.847 . 0.006 1.318 -7.745 30 . 16579 FMN O3P . O3P . . O . . N 0 . . . . no no . . . . 34.436 . 4.306 . 20.554 . 1.389 -0.676 -6.734 31 . 16579 FMN HN3 . HN3 . . H . . N 0 . . . . no no . . . . 31.316 . 6.054 . 11.771 . -4.498 0.226 4.361 32 . 16579 FMN H6 . H6 . . H . . N 0 . . . . no no . . . . 32.416 . 13.000 . 11.735 . 2.279 1.010 5.657 33 . 16579 FMN HM71 . HM71 . . H . . N 0 . . . . no no . . . . 34.055 . 15.763 . 13.727 . 5.117 -0.156 5.328 34 . 16579 FMN HM72 . HM72 . . H . . N 0 . . . . no no . . . . 33.554 . 15.316 . 12.049 . 5.534 0.971 4.016 35 . 16579 FMN HM73 . HM73 . . H . . N 0 . . . . no no . . . . 32.401 . 15.154 . 13.328 . 4.606 1.546 5.422 36 . 16579 FMN HM81 . HM81 . . H . . N 0 . . . . no no . . . . 36.647 . 13.804 . 15.447 . 5.153 0.457 1.533 37 . 16579 FMN HM82 . HM82 . . H . . N 0 . . . . no no . . . . 36.242 . 14.773 . 13.987 . 5.619 -0.630 2.863 38 . 16579 FMN HM83 . HM83 . . H . . N 0 . . . . no no . . . . 35.168 . 14.822 . 15.351 . 4.787 -1.281 1.430 39 . 16579 FMN H9 . H9 . . H . . N 0 . . . . no no . . . . 36.002 . 11.510 . 14.917 . 2.416 -0.939 1.111 40 . 16579 FMN H1'1 . H1'1 . . H . . N 0 . . . . no no . . . . 36.151 . 8.068 . 14.470 . 0.926 -1.775 0.585 41 . 16579 FMN H1'2 . H1'2 . . H . . N 0 . . . . no no . . . . 36.403 . 9.628 . 15.025 . -0.852 -1.845 0.566 42 . 16579 FMN H2' . H2' . . H . . N 0 . . . . no no . . . . 33.906 . 7.959 . 15.891 . 0.843 0.577 -0.191 43 . 16579 FMN HO2' . HO2' . . H . . N 0 . . . . no no . . . . 33.945 . 9.620 . 17.592 . -1.957 0.078 -0.305 44 . 16579 FMN H3' . H3' . . H . . N 0 . . . . no no . . . . 35.047 . 7.588 . 18.037 . -0.845 -1.325 -1.877 45 . 16579 FMN HO3' . HO3' . . H . . N 0 . . . . no no . . . . 37.399 . 8.189 . 18.101 . 1.955 -0.826 -1.764 46 . 16579 FMN H4' . H4' . . H . . N 0 . . . . no no . . . . 37.041 . 6.752 . 15.883 . 0.849 1.096 -2.635 47 . 16579 FMN HO4' . HO4' . . H . . N 0 . . . . no no . . . . 35.482 . 4.986 . 15.558 . -1.951 0.597 -2.749 48 . 16579 FMN H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 37.272 . 4.747 . 17.342 . 0.939 -0.736 -4.302 49 . 16579 FMN H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 37.538 . 6.115 . 18.294 . -0.838 -0.806 -4.321 50 . 16579 FMN HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 36.820 . 2.994 . 20.711 . 0.034 0.856 -8.594 51 . 16579 FMN HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 34.574 . 3.936 . 21.418 . 2.127 -0.060 -6.630 52 . 16579 FMN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 . . . . 16579 FMN 2 . DOUB N1 C10 . . . . 16579 FMN 3 . DOUB C2 O2 . . . . 16579 FMN 4 . SING C2 N3 . . . . 16579 FMN 5 . SING N3 C4 . . . . 16579 FMN 6 . SING N3 HN3 . . . . 16579 FMN 7 . DOUB C4 O4 . . . . 16579 FMN 8 . SING C4 C4A . . . . 16579 FMN 9 . DOUB C4A N5 . . . . 16579 FMN 10 . SING C4A C10 . . . . 16579 FMN 11 . SING N5 C5A . . . . 16579 FMN 12 . DOUB C5A C6 . . . . 16579 FMN 13 . SING C5A C9A . . . . 16579 FMN 14 . SING C6 C7 . . . . 16579 FMN 15 . SING C6 H6 . . . . 16579 FMN 16 . SING C7 C7M . . . . 16579 FMN 17 . DOUB C7 C8 . . . . 16579 FMN 18 . SING C7M HM71 . . . . 16579 FMN 19 . SING C7M HM72 . . . . 16579 FMN 20 . SING C7M HM73 . . . . 16579 FMN 21 . SING C8 C8M . . . . 16579 FMN 22 . SING C8 C9 . . . . 16579 FMN 23 . SING C8M HM81 . . . . 16579 FMN 24 . SING C8M HM82 . . . . 16579 FMN 25 . SING C8M HM83 . . . . 16579 FMN 26 . DOUB C9 C9A . . . . 16579 FMN 27 . SING C9 H9 . . . . 16579 FMN 28 . SING C9A N10 . . . . 16579 FMN 29 . SING N10 C10 . . . . 16579 FMN 30 . SING N10 C1' . . . . 16579 FMN 31 . SING C1' C2' . . . . 16579 FMN 32 . SING C1' H1'1 . . . . 16579 FMN 33 . SING C1' H1'2 . . . . 16579 FMN 34 . SING C2' O2' . . . . 16579 FMN 35 . SING C2' C3' . . . . 16579 FMN 36 . SING C2' H2' . . . . 16579 FMN 37 . SING O2' HO2' . . . . 16579 FMN 38 . SING C3' O3' . . . . 16579 FMN 39 . SING C3' C4' . . . . 16579 FMN 40 . SING C3' H3' . . . . 16579 FMN 41 . SING O3' HO3' . . . . 16579 FMN 42 . SING C4' O4' . . . . 16579 FMN 43 . SING C4' C5' . . . . 16579 FMN 44 . SING C4' H4' . . . . 16579 FMN 45 . SING O4' HO4' . . . . 16579 FMN 46 . SING C5' O5' . . . . 16579 FMN 47 . SING C5' H5'1 . . . . 16579 FMN 48 . SING C5' H5'2 . . . . 16579 FMN 49 . SING O5' P . . . . 16579 FMN 50 . DOUB P O1P . . . . 16579 FMN 51 . SING P O2P . . . . 16579 FMN 52 . SING P O3P . . . . 16579 FMN 53 . SING O2P HOP2 . . . . 16579 FMN 54 . SING O3P HOP3 . . . . 16579 FMN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16579 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 Flavodoxin '[U-98% 13C; U-98% 15N]' . . 1 $Flavodoxin . . 2.1 . . mM . . . . 16579 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16579 1 3 D2O [U-2H] . . . . . . 5 . . % . . . . 16579 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16579 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16579 _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 7.0 . pH 16579 1 pressure 1 . atm 16579 1 temperature 300 . K 16579 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16579 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16579 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16579 1 processing 16579 1 stop_ save_ save_jeval _Software.Sf_category software _Software.Sf_framecode jeval _Software.Entry_ID 16579 _Software.ID 2 _Software.Name jeval _Software.Version . _Software.Details 'Matlab-based suite of utilities for the display, selection, and simulation of 2D multiplet projections from multi-dimensional NMR spectra' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'JM Schmidt' 'Dept. of Biosciences, University of Kent, Canterbury, Kent CT2 7NJ, United Kingdom' j.m.schmidt@kent.ac.uk 16579 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'coupling constant extraction' 16579 2 'data analysis' 16579 2 'multiplet simulation' 16579 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 16579 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '1H{13C,15N}-triple-resonance three-axis PFG probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16579 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details '1H{13C,15N}-triple-resonance z-gradient probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16579 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'room-temperature and cryogenic triple-resonance z-gradient probes' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16579 _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 Bruker DRX . 500 '1H{13C,15N}-triple-resonance three-axis PFG probe' . . 16579 1 2 spectrometer_2 Bruker Avance . 700 '1H{13C,15N}-triple-resonance z-gradient probe' . . 16579 1 3 spectrometer_3 Bruker Avance . 800 'room-temperature and cryogenic triple-resonance z-gradient probes' . . 16579 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 16579 _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 '3D Ca-coupled [15N,1H]-TROSY-HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16579 1 2 '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16579 1 3 '2D IPAP-type HN(a/b-NCO-J)-TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16579 1 4 '3D Ha-coupled ct-[15N,1H]-TROSY-iHNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16579 1 5 '3D quantitative J-correlated [15N,1H]-TROSY-HNC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16579 1 stop_ save_ save_3D_Ca-coupled_(15N_1H)-TROSY-HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_Ca-coupled_(15N_1H)-TROSY-HNCO _NMR_spec_expt.Entry_ID 16579 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D Ca-coupled [15N,1H]-TROSY-HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '2JCAN_ measurement;' save_ save_2D_IPAP-type_HN(CO-a_b-NCa-J)-TROSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_IPAP-type_HN(CO-a_b-NCa-J)-TROSY _NMR_spec_expt.Entry_ID 16579 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 3 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_3 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; Permi and Annila, 2000 2JCAN_ and 2JHNCA measurement; 250-ms 15N evolution ; save_ save_2D_IPAP-type_HN(a_b-NCO-J)-TROSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_IPAP-type_HN(a_b-NCO-J)-TROSY _NMR_spec_expt.Entry_ID 16579 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D IPAP-type HN(a/b-NCO-J)-TROSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 3 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_3 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; Permi and Annila, 2000; 2JCOHN measurement; 250-ms 15N evolution ; save_ save_3D_Ha-coupled_ct-(15N_1H)-TROSY-iHNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_Ha-coupled_ct-(15N_1H)-TROSY-iHNCA _NMR_spec_expt.Entry_ID 16579 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D Ha-coupled ct-[15N,1H]-TROSY-iHNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; Permi, 2003; 2JN_HA measurement; 28-ms constant-time 13Ca evolution, 50-ms 15N evolution ; save_ save_3D_quantitative_J-correlated_(15N_1H)-TROSY-HNC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_quantitative_J-correlated_(15N_1H)-TROSY-HNC _NMR_spec_expt.Entry_ID 16579 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D quantitative J-correlated [15N,1H]-TROSY-HNC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 3 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_3 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; Wienk et al., 2003; 2JCAN_ measurement ; save_ ######################## # Coupling constants # ######################## save_2JCaN_ _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 2JCaN_ _Coupling_constant_list.Entry_ID 16579 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _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 '3D Ca-coupled [15N,1H]-TROSY-HNCO' . . . 16579 1 2 '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' . . . 16579 1 5 '3D quantitative J-correlated [15N,1H]-TROSY-HNC' . . . 16579 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 2JCAN_ . 1 1 1 1 PRO CA C 13 1 . 1 1 2 2 LYS N N 15 1 -9.04 . . 0.50 . . 1 2 Pro Ca 1 3 Lys N . 16579 1 2 2JCAN_ . 1 1 2 2 LYS CA C 13 1 . 1 1 3 3 ALA N N 15 1 -8.44 . . 0.50 . . 1 3 Lys Ca 1 4 Ala N . 16579 1 3 2JCAN_ . 1 1 3 3 ALA CA C 13 1 . 1 1 4 4 LEU N N 15 1 -9.41 . . 0.50 . . 1 4 Ala Ca 1 5 Leu N . 16579 1 4 2JCAN_ . 1 1 4 4 LEU CA C 13 1 . 1 1 5 5 ILE N N 15 1 -8.22 . . 0.50 . . 1 5 Leu Ca 1 6 Ile N . 16579 1 5 2JCAN_ . 1 1 5 5 ILE CA C 13 1 . 1 1 6 6 VAL N N 15 1 -8.08 . . 0.50 . . 1 6 Ile Ca 1 7 Val N . 16579 1 6 2JCAN_ . 1 1 6 6 VAL CA C 13 1 . 1 1 7 7 TYR N N 15 1 -8.25 . . 0.50 . . 1 7 Val Ca 1 8 Tyr N . 16579 1 7 2JCAN_ . 1 1 7 7 TYR CA C 13 1 . 1 1 8 8 GLY N N 15 1 -9.30 . . 0.50 . . 1 8 Tyr Ca 1 9 Gly N . 16579 1 8 2JCAN_ . 1 1 8 8 GLY CA C 13 1 . 1 1 9 9 SER N N 15 1 -9.67 . . 0.50 . . 1 9 Gly Ca 1 10 Ser N . 16579 1 9 2JCAN_ . 1 1 9 9 SER CA C 13 1 . 1 1 10 10 THR N N 15 1 -8.46 . . 0.50 . . 1 10 Ser Ca 1 11 Thr N . 16579 1 10 2JCAN_ . 1 1 10 10 THR CA C 13 1 . 1 1 11 11 THR N N 15 1 -5.90 . . 0.50 . . 1 11 Thr Ca 1 12 Thr N . 16579 1 11 2JCAN_ . 1 1 11 11 THR CA C 13 1 . 1 1 12 12 GLY N N 15 1 -5.77 . . 0.50 . . 1 12 Thr Ca 1 13 Gly N . 16579 1 12 2JCAN_ . 1 1 12 12 GLY CA C 13 1 . 1 1 13 13 ASN N N 15 1 -5.62 . . 0.50 . . 1 13 Gly Ca 1 14 Asn N . 16579 1 13 2JCAN_ . 1 1 13 13 ASN CA C 13 1 . 1 1 14 14 THR N N 15 1 -6.29 . . 0.50 . . 1 14 Asn Ca 1 15 Thr N . 16579 1 14 2JCAN_ . 1 1 14 14 THR CA C 13 1 . 1 1 15 15 GLU N N 15 1 -5.10 . . 0.50 . . 1 15 Thr Ca 1 16 Glu N . 16579 1 15 2JCAN_ . 1 1 15 15 GLU CA C 13 1 . 1 1 16 16 TYR N N 15 1 -6.39 . . 0.50 . . 1 16 Glu Ca 1 17 Tyr N . 16579 1 16 2JCAN_ . 1 1 16 16 TYR CA C 13 1 . 1 1 17 17 THR N N 15 1 -5.78 . . 0.50 . . 1 17 Tyr Ca 1 18 Thr N . 16579 1 17 2JCAN_ . 1 1 17 17 THR CA C 13 1 . 1 1 18 18 ALA N N 15 1 -4.81 . . 0.50 . . 1 18 Thr Ca 1 19 Ala N . 16579 1 18 2JCAN_ . 1 1 18 18 ALA CA C 13 1 . 1 1 19 19 GLU N N 15 1 -6.42 . . 0.50 . . 1 19 Ala Ca 1 20 Glu N . 16579 1 19 2JCAN_ . 1 1 19 19 GLU CA C 13 1 . 1 1 20 20 THR N N 15 1 -6.29 . . 0.50 . . 1 20 Glu Ca 1 21 Thr N . 16579 1 20 2JCAN_ . 1 1 20 20 THR CA C 13 1 . 1 1 21 21 ILE N N 15 1 -5.51 . . 0.50 . . 1 21 Thr Ca 1 22 Ile N . 16579 1 21 2JCAN_ . 1 1 21 21 ILE CA C 13 1 . 1 1 22 22 ALA N N 15 1 -6.02 . . 0.50 . . 1 22 Ile Ca 1 23 Ala N . 16579 1 22 2JCAN_ . 1 1 22 22 ALA CA C 13 1 . 1 1 23 23 ARG N N 15 1 -6.42 . . 0.50 . . 1 23 Ala Ca 1 24 Arg N . 16579 1 23 2JCAN_ . 1 1 23 23 ARG CA C 13 1 . 1 1 24 24 GLU N N 15 1 -6.08 . . 0.50 . . 1 24 Arg Ca 1 25 Glu N . 16579 1 24 2JCAN_ . 1 1 24 24 GLU CA C 13 1 . 1 1 25 25 LEU N N 15 1 -5.79 . . 0.50 . . 1 25 Glu Ca 1 26 Leu N . 16579 1 25 2JCAN_ . 1 1 25 25 LEU CA C 13 1 . 1 1 26 26 ALA N N 15 1 -5.98 . . 0.50 . . 1 26 Leu Ca 1 27 Ala N . 16579 1 26 2JCAN_ . 1 1 26 26 ALA CA C 13 1 . 1 1 27 27 ASP N N 15 1 -5.78 . . 0.50 . . 1 27 Ala Ca 1 28 Asp N . 16579 1 27 2JCAN_ . 1 1 27 27 ASP CA C 13 1 . 1 1 28 28 ALA N N 15 1 -5.96 . . 0.50 . . 1 28 Asp Ca 1 29 Ala N . 16579 1 28 2JCAN_ . 1 1 28 28 ALA CA C 13 1 . 1 1 29 29 GLY N N 15 1 -6.46 . . 0.50 . . 1 29 Ala Ca 1 30 Gly N . 16579 1 29 2JCAN_ . 1 1 29 29 GLY CA C 13 1 . 1 1 30 30 TYR N N 15 1 -5.84 . . 0.50 . . 1 30 Gly Ca 1 31 Tyr N . 16579 1 30 2JCAN_ . 1 1 30 30 TYR CA C 13 1 . 1 1 31 31 GLU N N 15 1 -8.58 . . 0.50 . . 1 31 Tyr Ca 1 32 Glu N . 16579 1 31 2JCAN_ . 1 1 31 31 GLU CA C 13 1 . 1 1 32 32 VAL N N 15 1 -8.22 . . 0.50 . . 1 32 Glu Ca 1 33 Val N . 16579 1 32 2JCAN_ . 1 1 32 32 VAL CA C 13 1 . 1 1 33 33 ASP N N 15 1 -8.29 . . 0.50 . . 1 33 Val Ca 1 34 Asp N . 16579 1 33 2JCAN_ . 1 1 33 33 ASP CA C 13 1 . 1 1 34 34 SER N N 15 1 -8.72 . . 0.50 . . 1 34 Asp Ca 1 35 Ser N . 16579 1 34 2JCAN_ . 1 1 34 34 SER CA C 13 1 . 1 1 35 35 ARG N N 15 1 -8.23 . . 0.50 . . 1 35 Ser Ca 1 36 Arg N . 16579 1 35 2JCAN_ . 1 1 35 35 ARG CA C 13 1 . 1 1 36 36 ASP N N 15 1 -9.16 . . 0.50 . . 1 36 Arg Ca 1 37 Asp N . 16579 1 36 2JCAN_ . 1 1 36 36 ASP CA C 13 1 . 1 1 37 37 ALA N N 15 1 -7.92 . . 0.50 . . 1 37 Asp Ca 1 38 Ala N . 16579 1 37 2JCAN_ . 1 1 37 37 ALA CA C 13 1 . 1 1 38 38 ALA N N 15 1 -6.17 . . 0.50 . . 1 38 Ala Ca 1 39 Ala N . 16579 1 38 2JCAN_ . 1 1 38 38 ALA CA C 13 1 . 1 1 39 39 SER N N 15 1 -6.27 . . 0.50 . . 1 39 Ala Ca 1 40 Ser N . 16579 1 39 2JCAN_ . 1 1 39 39 SER CA C 13 1 . 1 1 40 40 VAL N N 15 1 -5.56 . . 0.50 . . 1 40 Ser Ca 1 41 Val N . 16579 1 40 2JCAN_ . 1 1 40 40 VAL CA C 13 1 . 1 1 41 41 GLU N N 15 1 -8.68 . . 0.50 . . 1 41 Val Ca 1 42 Glu N . 16579 1 41 2JCAN_ . 1 1 41 41 GLU CA C 13 1 . 1 1 42 42 ALA N N 15 1 -8.31 . . 0.50 . . 1 42 Glu Ca 1 43 Ala N . 16579 1 42 2JCAN_ . 1 1 42 42 ALA CA C 13 1 . 1 1 43 43 GLY N N 15 1 -6.83 . . 0.50 . . 1 43 Ala Ca 1 44 Gly N . 16579 1 43 2JCAN_ . 1 1 43 43 GLY CA C 13 1 . 1 1 44 44 GLY N N 15 1 -9.12 . . 0.50 . . 1 44 Gly Ca 1 45 Gly N . 16579 1 44 2JCAN_ . 1 1 44 44 GLY CA C 13 1 . 1 1 45 45 LEU N N 15 1 -6.06 . . 0.50 . . 1 45 Gly Ca 1 46 Leu N . 16579 1 45 2JCAN_ . 1 1 45 45 LEU CA C 13 1 . 1 1 46 46 PHE N N 15 1 -6.13 . . 0.50 . . 1 46 Leu Ca 1 47 Phe N . 16579 1 46 2JCAN_ . 1 1 46 46 PHE CA C 13 1 . 1 1 47 47 GLU N N 15 1 -6.28 . . 0.50 . . 1 47 Phe Ca 1 48 Glu N . 16579 1 47 2JCAN_ . 1 1 47 47 GLU CA C 13 1 . 1 1 48 48 GLY N N 15 1 -9.10 . . 0.50 . . 1 48 Glu Ca 1 49 Gly N . 16579 1 48 2JCAN_ . 1 1 48 48 GLY CA C 13 1 . 1 1 49 49 PHE N N 15 1 -6.10 . . 0.50 . . 1 49 Gly Ca 1 50 Phe N . 16579 1 49 2JCAN_ . 1 1 49 49 PHE CA C 13 1 . 1 1 50 50 ASP N N 15 1 -8.43 . . 0.50 . . 1 50 Phe Ca 1 51 Asp N . 16579 1 50 2JCAN_ . 1 1 50 50 ASP CA C 13 1 . 1 1 51 51 LEU N N 15 1 -6.48 . . 0.50 . . 1 51 Asp Ca 1 52 Leu N . 16579 1 51 2JCAN_ . 1 1 51 51 LEU CA C 13 1 . 1 1 52 52 VAL N N 15 1 -8.25 . . 0.50 . . 1 52 Leu Ca 1 53 Val N . 16579 1 52 2JCAN_ . 1 1 52 52 VAL CA C 13 1 . 1 1 53 53 LEU N N 15 1 -8.35 . . 0.50 . . 1 53 Val Ca 1 54 Leu N . 16579 1 53 2JCAN_ . 1 1 53 53 LEU CA C 13 1 . 1 1 54 54 LEU N N 15 1 -9.05 . . 0.50 . . 1 54 Leu Ca 1 55 Leu N . 16579 1 54 2JCAN_ . 1 1 54 54 LEU CA C 13 1 . 1 1 55 55 GLY N N 15 1 -9.20 . . 0.50 . . 1 55 Leu Ca 1 56 Gly N . 16579 1 55 2JCAN_ . 1 1 55 55 GLY CA C 13 1 . 1 1 56 56 CYS N N 15 1 -8.91 . . 0.50 . . 1 56 Gly Ca 1 57 Cys N . 16579 1 56 2JCAN_ . 1 1 56 56 CYS CA C 13 1 . 1 1 57 57 SER N N 15 1 -8.33 . . 0.50 . . 1 57 Cys Ca 1 58 Ser N . 16579 1 57 2JCAN_ . 1 1 57 57 SER CA C 13 1 . 1 1 58 58 THR N N 15 1 -9.44 . . 0.50 . . 1 58 Ser Ca 1 59 Thr N . 16579 1 58 2JCAN_ . 1 1 58 58 THR CA C 13 1 . 1 1 59 59 TRP N N 15 1 -8.63 . . 0.50 . . 1 59 Thr Ca 1 60 Trp N . 16579 1 59 2JCAN_ . 1 1 59 59 TRP CA C 13 1 . 1 1 60 60 GLY N N 15 1 -8.80 . . 0.50 . . 1 60 Trp Ca 1 61 Gly N . 16579 1 60 2JCAN_ . 1 1 60 60 GLY CA C 13 1 . 1 1 61 61 ASP N N 15 1 -8.75 . . 0.50 . . 1 61 Gly Ca 1 62 Asp N . 16579 1 61 2JCAN_ . 1 1 61 61 ASP CA C 13 1 . 1 1 62 62 ASP N N 15 1 -6.90 . . 0.50 . . 1 62 Asp Ca 1 63 Asp N . 16579 1 62 2JCAN_ . 1 1 62 62 ASP CA C 13 1 . 1 1 63 63 SER N N 15 1 -6.36 . . 0.50 . . 1 63 Asp Ca 1 64 Ser N . 16579 1 63 2JCAN_ . 1 1 63 63 SER CA C 13 1 . 1 1 64 64 ILE N N 15 1 -8.15 . . 0.50 . . 1 64 Ser Ca 1 65 Ile N . 16579 1 64 2JCAN_ . 1 1 64 64 ILE CA C 13 1 . 1 1 65 65 GLU N N 15 1 -8.02 . . 0.50 . . 1 65 Ile Ca 1 66 Glu N . 16579 1 65 2JCAN_ . 1 1 65 65 GLU CA C 13 1 . 1 1 66 66 LEU N N 15 1 -8.03 . . 0.50 . . 1 66 Glu Ca 1 67 Leu N . 16579 1 66 2JCAN_ . 1 1 66 66 LEU CA C 13 1 . 1 1 67 67 GLN N N 15 1 -9.09 . . 0.50 . . 1 67 Leu Ca 1 68 Gln N . 16579 1 67 2JCAN_ . 1 1 67 67 GLN CA C 13 1 . 1 1 68 68 ASP N N 15 1 -8.74 . . 0.50 . . 1 68 Gln Ca 1 69 Asp N . 16579 1 68 2JCAN_ . 1 1 68 68 ASP CA C 13 1 . 1 1 69 69 ASP N N 15 1 -6.14 . . 0.50 . . 1 69 Asp Ca 1 70 Asp N . 16579 1 69 2JCAN_ . 1 1 69 69 ASP CA C 13 1 . 1 1 70 70 PHE N N 15 1 -6.31 . . 0.50 . . 1 70 Asp Ca 1 71 Phe N . 16579 1 70 2JCAN_ . 1 1 70 70 PHE CA C 13 1 . 1 1 71 71 ILE N N 15 1 -6.09 . . 0.50 . . 1 71 Phe Ca 1 72 Ile N . 16579 1 71 2JCAN_ . 1 1 72 72 PRO CA C 13 1 . 1 1 73 73 LEU N N 15 1 -5.99 . . 0.50 . . 1 73 Pro Ca 1 74 Leu N . 16579 1 72 2JCAN_ . 1 1 73 73 LEU CA C 13 1 . 1 1 74 74 PHE N N 15 1 -6.66 . . 0.50 . . 1 74 Leu Ca 1 75 Phe N . 16579 1 73 2JCAN_ . 1 1 74 74 PHE CA C 13 1 . 1 1 75 75 ASP N N 15 1 -5.76 . . 0.50 . . 1 75 Phe Ca 1 76 Asp N . 16579 1 74 2JCAN_ . 1 1 75 75 ASP CA C 13 1 . 1 1 76 76 SER N N 15 1 -6.28 . . 0.50 . . 1 76 Asp Ca 1 77 Ser N . 16579 1 75 2JCAN_ . 1 1 76 76 SER CA C 13 1 . 1 1 77 77 LEU N N 15 1 -5.25 . . 0.50 . . 1 77 Ser Ca 1 78 Leu N . 16579 1 76 2JCAN_ . 1 1 77 77 LEU CA C 13 1 . 1 1 78 78 GLU N N 15 1 -5.33 . . 0.50 . . 1 78 Leu Ca 1 79 Glu N . 16579 1 77 2JCAN_ . 1 1 78 78 GLU CA C 13 1 . 1 1 79 79 GLU N N 15 1 -5.79 . . 0.50 . . 1 79 Glu Ca 1 80 Glu N . 16579 1 78 2JCAN_ . 1 1 79 79 GLU CA C 13 1 . 1 1 80 80 THR N N 15 1 -5.86 . . 0.50 . . 1 80 Glu Ca 1 81 Thr N . 16579 1 79 2JCAN_ . 1 1 80 80 THR CA C 13 1 . 1 1 81 81 GLY N N 15 1 -5.97 . . 0.50 . . 1 81 Thr Ca 1 82 Gly N . 16579 1 80 2JCAN_ . 1 1 81 81 GLY CA C 13 1 . 1 1 82 82 ALA N N 15 1 -6.42 . . 0.50 . . 1 82 Gly Ca 1 83 Ala N . 16579 1 81 2JCAN_ . 1 1 82 82 ALA CA C 13 1 . 1 1 83 83 GLN N N 15 1 -6.72 . . 0.50 . . 1 83 Ala Ca 1 84 Gln N . 16579 1 82 2JCAN_ . 1 1 83 83 GLN CA C 13 1 . 1 1 84 84 GLY N N 15 1 -8.86 . . 0.50 . . 1 84 Gln Ca 1 85 Gly N . 16579 1 83 2JCAN_ . 1 1 84 84 GLY CA C 13 1 . 1 1 85 85 ARG N N 15 1 -6.28 . . 0.50 . . 1 85 Gly Ca 1 86 Arg N . 16579 1 84 2JCAN_ . 1 1 85 85 ARG CA C 13 1 . 1 1 86 86 LYS N N 15 1 -8.56 . . 0.50 . . 1 86 Arg Ca 1 87 Lys N . 16579 1 85 2JCAN_ . 1 1 86 86 LYS CA C 13 1 . 1 1 87 87 VAL N N 15 1 -9.23 . . 0.50 . . 1 87 Lys Ca 1 88 Val N . 16579 1 86 2JCAN_ . 1 1 87 87 VAL CA C 13 1 . 1 1 88 88 ALA N N 15 1 -8.30 . . 0.50 . . 1 88 Val Ca 1 89 Ala N . 16579 1 87 2JCAN_ . 1 1 88 88 ALA CA C 13 1 . 1 1 89 89 CYS N N 15 1 -8.78 . . 0.50 . . 1 89 Ala Ca 1 90 Cys N . 16579 1 88 2JCAN_ . 1 1 89 89 CYS CA C 13 1 . 1 1 90 90 PHE N N 15 1 -9.36 . . 0.50 . . 1 90 Cys Ca 1 91 Phe N . 16579 1 89 2JCAN_ . 1 1 90 90 PHE CA C 13 1 . 1 1 91 91 GLY N N 15 1 -8.73 . . 0.50 . . 1 91 Phe Ca 1 92 Gly N . 16579 1 90 2JCAN_ . 1 1 91 91 GLY CA C 13 1 . 1 1 92 92 CYS N N 15 1 -10.09 . . 0.50 . . 1 92 Gly Ca 1 93 Cys N . 16579 1 91 2JCAN_ . 1 1 92 92 CYS CA C 13 1 . 1 1 93 93 GLY N N 15 1 -9.72 . . 0.50 . . 1 93 Cys Ca 1 94 Gly N . 16579 1 92 2JCAN_ . 1 1 93 93 GLY CA C 13 1 . 1 1 94 94 ASP N N 15 1 -8.51 . . 0.50 . . 1 94 Gly Ca 1 95 Asp N . 16579 1 93 2JCAN_ . 1 1 94 94 ASP CA C 13 1 . 1 1 95 95 SER N N 15 1 -8.65 . . 0.50 . . 1 95 Asp Ca 1 96 Ser N . 16579 1 94 2JCAN_ . 1 1 95 95 SER CA C 13 1 . 1 1 96 96 SER N N 15 1 -5.03 . . 0.50 . . 1 96 Ser Ca 1 97 Ser N . 16579 1 95 2JCAN_ . 1 1 96 96 SER CA C 13 1 . 1 1 97 97 TYR N N 15 1 -5.19 . . 0.50 . . 1 97 Ser Ca 1 98 Tyr N . 16579 1 96 2JCAN_ . 1 1 97 97 TYR CA C 13 1 . 1 1 98 98 GLU N N 15 1 -9.10 . . 0.50 . . 1 98 Tyr Ca 1 99 Glu N . 16579 1 97 2JCAN_ . 1 1 98 98 GLU CA C 13 1 . 1 1 99 99 TYR N N 15 1 -6.49 . . 0.50 . . 1 99 Glu Ca 1 100 Tyr N . 16579 1 98 2JCAN_ . 1 1 99 99 TYR CA C 13 1 . 1 1 100 100 PHE N N 15 1 -6.73 . . 0.50 . . 1 100 Tyr Ca 1 101 Phe N . 16579 1 99 2JCAN_ . 1 1 100 100 PHE CA C 13 1 . 1 1 101 101 CYS N N 15 1 -7.68 . . 0.50 . . 1 101 Phe Ca 1 102 Cys N . 16579 1 100 2JCAN_ . 1 1 101 101 CYS CA C 13 1 . 1 1 102 102 GLY N N 15 1 -6.39 . . 0.50 . . 1 102 Cys Ca 1 103 Gly N . 16579 1 101 2JCAN_ . 1 1 102 102 GLY CA C 13 1 . 1 1 103 103 ALA N N 15 1 -6.06 . . 0.50 . . 1 103 Gly Ca 1 104 Ala N . 16579 1 102 2JCAN_ . 1 1 103 103 ALA CA C 13 1 . 1 1 104 104 VAL N N 15 1 -6.78 . . 0.50 . . 1 104 Ala Ca 1 105 Val N . 16579 1 103 2JCAN_ . 1 1 104 104 VAL CA C 13 1 . 1 1 105 105 ASP N N 15 1 -5.90 . . 0.50 . . 1 105 Val Ca 1 106 Asp N . 16579 1 104 2JCAN_ . 1 1 105 105 ASP CA C 13 1 . 1 1 106 106 ALA N N 15 1 -5.82 . . 0.50 . . 1 106 Asp Ca 1 107 Ala N . 16579 1 105 2JCAN_ . 1 1 106 106 ALA CA C 13 1 . 1 1 107 107 ILE N N 15 1 -6.19 . . 0.50 . . 1 107 Ala Ca 1 108 Ile N . 16579 1 106 2JCAN_ . 1 1 107 107 ILE CA C 13 1 . 1 1 108 108 GLU N N 15 1 -5.83 . . 0.50 . . 1 108 Ile Ca 1 109 Glu N . 16579 1 107 2JCAN_ . 1 1 108 108 GLU CA C 13 1 . 1 1 109 109 GLU N N 15 1 -6.59 . . 0.50 . . 1 109 Glu Ca 1 110 Glu N . 16579 1 108 2JCAN_ . 1 1 109 109 GLU CA C 13 1 . 1 1 110 110 LYS N N 15 1 -6.22 . . 0.50 . . 1 110 Glu Ca 1 111 Lys N . 16579 1 109 2JCAN_ . 1 1 110 110 LYS CA C 13 1 . 1 1 111 111 LEU N N 15 1 -6.12 . . 0.50 . . 1 111 Lys Ca 1 112 Leu N . 16579 1 110 2JCAN_ . 1 1 111 111 LEU CA C 13 1 . 1 1 112 112 LYS N N 15 1 -6.07 . . 0.50 . . 1 112 Leu Ca 1 113 Lys N . 16579 1 111 2JCAN_ . 1 1 112 112 LYS CA C 13 1 . 1 1 113 113 ASN N N 15 1 -5.70 . . 0.50 . . 1 113 Lys Ca 1 114 Asn N . 16579 1 112 2JCAN_ . 1 1 113 113 ASN CA C 13 1 . 1 1 114 114 LEU N N 15 1 -6.00 . . 0.50 . . 1 114 Asn Ca 1 115 Leu N . 16579 1 113 2JCAN_ . 1 1 114 114 LEU CA C 13 1 . 1 1 115 115 GLY N N 15 1 -6.35 . . 0.50 . . 1 115 Leu Ca 1 116 Gly N . 16579 1 114 2JCAN_ . 1 1 115 115 GLY CA C 13 1 . 1 1 116 116 ALA N N 15 1 -5.69 . . 0.50 . . 1 116 Gly Ca 1 117 Ala N . 16579 1 115 2JCAN_ . 1 1 116 116 ALA CA C 13 1 . 1 1 117 117 GLU N N 15 1 -8.86 . . 0.50 . . 1 117 Ala Ca 1 118 Glu N . 16579 1 116 2JCAN_ . 1 1 117 117 GLU CA C 13 1 . 1 1 118 118 ILE N N 15 1 -8.33 . . 0.50 . . 1 118 Glu Ca 1 119 Ile N . 16579 1 117 2JCAN_ . 1 1 118 118 ILE CA C 13 1 . 1 1 119 119 VAL N N 15 1 -7.49 . . 0.50 . . 1 119 Ile Ca 1 120 Val N . 16579 1 118 2JCAN_ . 1 1 119 119 VAL CA C 13 1 . 1 1 120 120 GLN N N 15 1 -5.68 . . 0.50 . . 1 120 Val Ca 1 121 Gln N . 16579 1 119 2JCAN_ . 1 1 120 120 GLN CA C 13 1 . 1 1 121 121 ASP N N 15 1 -8.27 . . 0.50 . . 1 121 Gln Ca 1 122 Asp N . 16579 1 120 2JCAN_ . 1 1 121 121 ASP CA C 13 1 . 1 1 122 122 GLY N N 15 1 -9.39 . . 0.50 . . 1 122 Asp Ca 1 123 Gly N . 16579 1 121 2JCAN_ . 1 1 122 122 GLY CA C 13 1 . 1 1 123 123 LEU N N 15 1 -9.33 . . 0.50 . . 1 123 Gly Ca 1 124 Leu N . 16579 1 122 2JCAN_ . 1 1 123 123 LEU CA C 13 1 . 1 1 124 124 ARG N N 15 1 -8.58 . . 0.50 . . 1 124 Leu Ca 1 125 Arg N . 16579 1 123 2JCAN_ . 1 1 124 124 ARG CA C 13 1 . 1 1 125 125 ILE N N 15 1 -8.49 . . 0.50 . . 1 125 Arg Ca 1 126 Ile N . 16579 1 124 2JCAN_ . 1 1 125 125 ILE CA C 13 1 . 1 1 126 126 ASP N N 15 1 -8.72 . . 0.50 . . 1 126 Ile Ca 1 127 Asp N . 16579 1 125 2JCAN_ . 1 1 126 126 ASP CA C 13 1 . 1 1 127 127 GLY N N 15 1 -8.53 . . 0.50 . . 1 127 Asp Ca 1 128 Gly N . 16579 1 126 2JCAN_ . 1 1 127 127 GLY CA C 13 1 . 1 1 128 128 ASP N N 15 1 -9.28 . . 0.50 . . 1 128 Gly Ca 1 129 Asp N . 16579 1 127 2JCAN_ . 1 1 129 129 PRO CA C 13 1 . 1 1 130 130 ARG N N 15 1 -5.96 . . 0.50 . . 1 130 Pro Ca 1 131 Arg N . 16579 1 128 2JCAN_ . 1 1 130 130 ARG CA C 13 1 . 1 1 131 131 ALA N N 15 1 -5.78 . . 0.50 . . 1 131 Arg Ca 1 132 Ala N . 16579 1 129 2JCAN_ . 1 1 131 131 ALA CA C 13 1 . 1 1 132 132 ALA N N 15 1 -6.20 . . 0.50 . . 1 132 Ala Ca 1 133 Ala N . 16579 1 130 2JCAN_ . 1 1 132 132 ALA CA C 13 1 . 1 1 133 133 ARG N N 15 1 -6.02 . . 0.50 . . 1 133 Ala Ca 1 134 Arg N . 16579 1 131 2JCAN_ . 1 1 133 133 ARG CA C 13 1 . 1 1 134 134 ASP N N 15 1 -5.96 . . 0.50 . . 1 134 Arg Ca 1 135 Asp N . 16579 1 132 2JCAN_ . 1 1 134 134 ASP CA C 13 1 . 1 1 135 135 ASP N N 15 1 -5.72 . . 0.50 . . 1 135 Asp Ca 1 136 Asp N . 16579 1 133 2JCAN_ . 1 1 135 135 ASP CA C 13 1 . 1 1 136 136 ILE N N 15 1 -5.97 . . 0.50 . . 1 136 Asp Ca 1 137 Ile N . 16579 1 134 2JCAN_ . 1 1 136 136 ILE CA C 13 1 . 1 1 137 137 VAL N N 15 1 -6.36 . . 0.50 . . 1 137 Ile Ca 1 138 Val N . 16579 1 135 2JCAN_ . 1 1 137 137 VAL CA C 13 1 . 1 1 138 138 GLY N N 15 1 -6.43 . . 0.50 . . 1 138 Val Ca 1 139 Gly N . 16579 1 136 2JCAN_ . 1 1 138 138 GLY CA C 13 1 . 1 1 139 139 TRP N N 15 1 -6.47 . . 0.50 . . 1 139 Gly Ca 1 140 Trp N . 16579 1 137 2JCAN_ . 1 1 139 139 TRP CA C 13 1 . 1 1 140 140 ALA N N 15 1 -6.14 . . 0.50 . . 1 140 Trp Ca 1 141 Ala N . 16579 1 138 2JCAN_ . 1 1 140 140 ALA CA C 13 1 . 1 1 141 141 HIS N N 15 1 -6.93 . . 0.50 . . 1 141 Ala Ca 1 142 His N . 16579 1 139 2JCAN_ . 1 1 141 141 HIS CA C 13 1 . 1 1 142 142 ASP N N 15 1 -5.87 . . 0.50 . . 1 142 His Ca 1 143 Asp N . 16579 1 140 2JCAN_ . 1 1 142 142 ASP CA C 13 1 . 1 1 143 143 VAL N N 15 1 -5.95 . . 0.50 . . 1 143 Asp Ca 1 144 Val N . 16579 1 141 2JCAN_ . 1 1 143 143 VAL CA C 13 1 . 1 1 144 144 ARG N N 15 1 -6.07 . . 0.50 . . 1 144 Val Ca 1 145 Arg N . 16579 1 142 2JCAN_ . 1 1 144 144 ARG CA C 13 1 . 1 1 145 145 GLY N N 15 1 -6.29 . . 0.50 . . 1 145 Arg Ca 1 146 Gly N . 16579 1 143 2JCAN_ . 1 1 145 145 GLY CA C 13 1 . 1 1 146 146 ALA N N 15 1 -6.35 . . 0.50 . . 1 146 Gly Ca 1 147 Ala N . 16579 1 144 2JCAN_ . 1 1 146 146 ALA CA C 13 1 . 1 1 147 147 ILE N N 15 1 -6.23 . . 0.50 . . 1 147 Ala Ca 1 148 Ile N . 16579 1 stop_ save_ save_2JHNCa _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 2JHNCa _Coupling_constant_list.Entry_ID 16579 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 800 _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 '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' . . . 16579 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 2JHNCA . 1 1 2 2 LYS H H 1 1 . 1 1 2 2 LYS CA C 13 1 0.88 . . 0.50 . . 1 3 Lys HN 1 3 Lys Ca . 16579 2 2 2JHNCA . 1 1 3 3 ALA H H 1 1 . 1 1 3 3 ALA CA C 13 1 1.24 . . 0.50 . . 1 4 Ala HN 1 4 Ala Ca . 16579 2 3 2JHNCA . 1 1 4 4 LEU H H 1 1 . 1 1 4 4 LEU CA C 13 1 1.38 . . 0.50 . . 1 5 Leu HN 1 5 Leu Ca . 16579 2 4 2JHNCA . 1 1 5 5 ILE H H 1 1 . 1 1 5 5 ILE CA C 13 1 1.74 . . 0.50 . . 1 6 Ile HN 1 6 Ile Ca . 16579 2 5 2JHNCA . 1 1 6 6 VAL H H 1 1 . 1 1 6 6 VAL CA C 13 1 1.33 . . 0.50 . . 1 7 Val HN 1 7 Val Ca . 16579 2 6 2JHNCA . 1 1 7 7 TYR H H 1 1 . 1 1 7 7 TYR CA C 13 1 1.22 . . 0.50 . . 1 8 Tyr HN 1 8 Tyr Ca . 16579 2 7 2JHNCA . 1 1 8 8 GLY H H 1 1 . 1 1 8 8 GLY CA C 13 1 1.32 . . 0.50 . . 1 9 Gly HN 1 9 Gly Ca . 16579 2 8 2JHNCA . 1 1 9 9 SER H H 1 1 . 1 1 9 9 SER CA C 13 1 2.39 . . 0.50 . . 1 10 Ser HN 1 10 Ser Ca . 16579 2 9 2JHNCA . 1 1 10 10 THR H H 1 1 . 1 1 10 10 THR CA C 13 1 2.01 . . 0.50 . . 1 11 Thr HN 1 11 Thr Ca . 16579 2 10 2JHNCA . 1 1 11 11 THR H H 1 1 . 1 1 11 11 THR CA C 13 1 1.46 . . 0.50 . . 1 12 Thr HN 1 12 Thr Ca . 16579 2 11 2JHNCA . 1 1 12 12 GLY H H 1 1 . 1 1 12 12 GLY CA C 13 1 2.03 . . 0.50 . . 1 13 Gly HN 1 13 Gly Ca . 16579 2 12 2JHNCA . 1 1 13 13 ASN H H 1 1 . 1 1 13 13 ASN CA C 13 1 3.10 . . 0.50 . . 1 14 Asn HN 1 14 Asn Ca . 16579 2 13 2JHNCA . 1 1 14 14 THR H H 1 1 . 1 1 14 14 THR CA C 13 1 2.48 . . 0.50 . . 1 15 Thr HN 1 15 Thr Ca . 16579 2 14 2JHNCA . 1 1 15 15 GLU H H 1 1 . 1 1 15 15 GLU CA C 13 1 2.33 . . 0.50 . . 1 16 Glu HN 1 16 Glu Ca . 16579 2 15 2JHNCA . 1 1 16 16 TYR H H 1 1 . 1 1 16 16 TYR CA C 13 1 2.40 . . 0.50 . . 1 17 Tyr HN 1 17 Tyr Ca . 16579 2 16 2JHNCA . 1 1 18 18 ALA H H 1 1 . 1 1 18 18 ALA CA C 13 1 2.42 . . 0.50 . . 1 19 Ala HN 1 19 Ala Ca . 16579 2 17 2JHNCA . 1 1 19 19 GLU H H 1 1 . 1 1 19 19 GLU CA C 13 1 2.61 . . 0.50 . . 1 20 Glu HN 1 20 Glu Ca . 16579 2 18 2JHNCA . 1 1 20 20 THR H H 1 1 . 1 1 20 20 THR CA C 13 1 2.88 . . 0.50 . . 1 21 Thr HN 1 21 Thr Ca . 16579 2 19 2JHNCA . 1 1 21 21 ILE H H 1 1 . 1 1 21 21 ILE CA C 13 1 2.22 . . 0.50 . . 1 22 Ile HN 1 22 Ile Ca . 16579 2 20 2JHNCA . 1 1 22 22 ALA H H 1 1 . 1 1 22 22 ALA CA C 13 1 2.64 . . 0.50 . . 1 23 Ala HN 1 23 Ala Ca . 16579 2 21 2JHNCA . 1 1 23 23 ARG H H 1 1 . 1 1 23 23 ARG CA C 13 1 2.49 . . 0.50 . . 1 24 Arg HN 1 24 Arg Ca . 16579 2 22 2JHNCA . 1 1 24 24 GLU H H 1 1 . 1 1 24 24 GLU CA C 13 1 2.52 . . 0.50 . . 1 25 Glu HN 1 25 Glu Ca . 16579 2 23 2JHNCA . 1 1 25 25 LEU H H 1 1 . 1 1 25 25 LEU CA C 13 1 2.26 . . 0.50 . . 1 26 Leu HN 1 26 Leu Ca . 16579 2 24 2JHNCA . 1 1 26 26 ALA H H 1 1 . 1 1 26 26 ALA CA C 13 1 2.73 . . 0.50 . . 1 27 Ala HN 1 27 Ala Ca . 16579 2 25 2JHNCA . 1 1 27 27 ASP H H 1 1 . 1 1 27 27 ASP CA C 13 1 2.84 . . 0.50 . . 1 28 Asp HN 1 28 Asp Ca . 16579 2 26 2JHNCA . 1 1 28 28 ALA H H 1 1 . 1 1 28 28 ALA CA C 13 1 2.06 . . 0.50 . . 1 29 Ala HN 1 29 Ala Ca . 16579 2 27 2JHNCA . 1 1 29 29 GLY H H 1 1 . 1 1 29 29 GLY CA C 13 1 2.10 . . 0.50 . . 1 30 Gly HN 1 30 Gly Ca . 16579 2 28 2JHNCA . 1 1 30 30 TYR H H 1 1 . 1 1 30 30 TYR CA C 13 1 2.08 . . 0.50 . . 1 31 Tyr HN 1 31 Tyr Ca . 16579 2 29 2JHNCA . 1 1 31 31 GLU H H 1 1 . 1 1 31 31 GLU CA C 13 1 1.32 . . 0.50 . . 1 32 Glu HN 1 32 Glu Ca . 16579 2 30 2JHNCA . 1 1 32 32 VAL H H 1 1 . 1 1 32 32 VAL CA C 13 1 1.22 . . 0.50 . . 1 33 Val HN 1 33 Val Ca . 16579 2 31 2JHNCA . 1 1 33 33 ASP H H 1 1 . 1 1 33 33 ASP CA C 13 1 1.09 . . 0.50 . . 1 34 Asp HN 1 34 Asp Ca . 16579 2 32 2JHNCA . 1 1 34 34 SER H H 1 1 . 1 1 34 34 SER CA C 13 1 1.34 . . 0.50 . . 1 35 Ser HN 1 35 Ser Ca . 16579 2 33 2JHNCA . 1 1 35 35 ARG H H 1 1 . 1 1 35 35 ARG CA C 13 1 1.13 . . 0.50 . . 1 36 Arg HN 1 36 Arg Ca . 16579 2 34 2JHNCA . 1 1 36 36 ASP H H 1 1 . 1 1 36 36 ASP CA C 13 1 1.73 . . 0.50 . . 1 37 Asp HN 1 37 Asp Ca . 16579 2 35 2JHNCA . 1 1 37 37 ALA H H 1 1 . 1 1 37 37 ALA CA C 13 1 3.27 . . 0.50 . . 1 38 Ala HN 1 38 Ala Ca . 16579 2 36 2JHNCA . 1 1 38 38 ALA H H 1 1 . 1 1 38 38 ALA CA C 13 1 2.96 . . 0.50 . . 1 39 Ala HN 1 39 Ala Ca . 16579 2 37 2JHNCA . 1 1 39 39 SER H H 1 1 . 1 1 39 39 SER CA C 13 1 2.26 . . 0.50 . . 1 40 Ser HN 1 40 Ser Ca . 16579 2 38 2JHNCA . 1 1 40 40 VAL H H 1 1 . 1 1 40 40 VAL CA C 13 1 1.90 . . 0.50 . . 1 41 Val HN 1 41 Val Ca . 16579 2 39 2JHNCA . 1 1 41 41 GLU H H 1 1 . 1 1 41 41 GLU CA C 13 1 1.65 . . 0.50 . . 1 42 Glu HN 1 42 Glu Ca . 16579 2 40 2JHNCA . 1 1 42 42 ALA H H 1 1 . 1 1 42 42 ALA CA C 13 1 2.95 . . 0.50 . . 1 43 Ala HN 1 43 Ala Ca . 16579 2 41 2JHNCA . 1 1 43 43 GLY H H 1 1 . 1 1 43 43 GLY CA C 13 1 2.14 . . 0.50 . . 1 44 Gly HN 1 44 Gly Ca . 16579 2 42 2JHNCA . 1 1 44 44 GLY H H 1 1 . 1 1 44 44 GLY CA C 13 1 2.33 . . 0.50 . . 1 45 Gly HN 1 45 Gly Ca . 16579 2 43 2JHNCA . 1 1 45 45 LEU H H 1 1 . 1 1 45 45 LEU CA C 13 1 2.04 . . 0.50 . . 1 46 Leu HN 1 46 Leu Ca . 16579 2 44 2JHNCA . 1 1 46 46 PHE H H 1 1 . 1 1 46 46 PHE CA C 13 1 1.63 . . 0.50 . . 1 47 Phe HN 1 47 Phe Ca . 16579 2 45 2JHNCA . 1 1 47 47 GLU H H 1 1 . 1 1 47 47 GLU CA C 13 1 2.50 . . 0.50 . . 1 48 Glu HN 1 48 Glu Ca . 16579 2 46 2JHNCA . 1 1 48 48 GLY H H 1 1 . 1 1 48 48 GLY CA C 13 1 1.99 . . 0.50 . . 1 49 Gly HN 1 49 Gly Ca . 16579 2 47 2JHNCA . 1 1 49 49 PHE H H 1 1 . 1 1 49 49 PHE CA C 13 1 1.36 . . 0.50 . . 1 50 Phe HN 1 50 Phe Ca . 16579 2 48 2JHNCA . 1 1 50 50 ASP H H 1 1 . 1 1 50 50 ASP CA C 13 1 1.31 . . 0.50 . . 1 51 Asp HN 1 51 Asp Ca . 16579 2 49 2JHNCA . 1 1 51 51 LEU H H 1 1 . 1 1 51 51 LEU CA C 13 1 1.18 . . 0.50 . . 1 52 Leu HN 1 52 Leu Ca . 16579 2 50 2JHNCA . 1 1 52 52 VAL H H 1 1 . 1 1 52 52 VAL CA C 13 1 1.15 . . 0.50 . . 1 53 Val HN 1 53 Val Ca . 16579 2 51 2JHNCA . 1 1 53 53 LEU H H 1 1 . 1 1 53 53 LEU CA C 13 1 1.39 . . 0.50 . . 1 54 Leu HN 1 54 Leu Ca . 16579 2 52 2JHNCA . 1 1 54 54 LEU H H 1 1 . 1 1 54 54 LEU CA C 13 1 2.06 . . 0.50 . . 1 55 Leu HN 1 55 Leu Ca . 16579 2 53 2JHNCA . 1 1 55 55 GLY H H 1 1 . 1 1 55 55 GLY CA C 13 1 1.68 . . 0.50 . . 1 56 Gly HN 1 56 Gly Ca . 16579 2 54 2JHNCA . 1 1 56 56 CYS H H 1 1 . 1 1 56 56 CYS CA C 13 1 3.07 . . 0.50 . . 1 57 Cys HN 1 57 Cys Ca . 16579 2 55 2JHNCA . 1 1 57 57 SER H H 1 1 . 1 1 57 57 SER CA C 13 1 2.01 . . 0.50 . . 1 58 Ser HN 1 58 Ser Ca . 16579 2 56 2JHNCA . 1 1 58 58 THR H H 1 1 . 1 1 58 58 THR CA C 13 1 2.08 . . 0.50 . . 1 59 Thr HN 1 59 Thr Ca . 16579 2 57 2JHNCA . 1 1 59 59 TRP H H 1 1 . 1 1 59 59 TRP CA C 13 1 0.71 . . 0.50 . . 1 60 Trp HN 1 60 Trp Ca . 16579 2 58 2JHNCA . 1 1 60 60 GLY H H 1 1 . 1 1 60 60 GLY CA C 13 1 0.47 . . 0.50 . . 1 61 Gly HN 1 61 Gly Ca . 16579 2 59 2JHNCA . 1 1 61 61 ASP H H 1 1 . 1 1 61 61 ASP CA C 13 1 2.29 . . 0.50 . . 1 62 Asp HN 1 62 Asp Ca . 16579 2 60 2JHNCA . 1 1 62 62 ASP H H 1 1 . 1 1 62 62 ASP CA C 13 1 0.60 . . 0.50 . . 1 63 Asp HN 1 63 Asp Ca . 16579 2 61 2JHNCA . 1 1 63 63 SER H H 1 1 . 1 1 63 63 SER CA C 13 1 1.35 . . 0.50 . . 1 64 Ser HN 1 64 Ser Ca . 16579 2 62 2JHNCA . 1 1 64 64 ILE H H 1 1 . 1 1 64 64 ILE CA C 13 1 1.75 . . 0.50 . . 1 65 Ile HN 1 65 Ile Ca . 16579 2 63 2JHNCA . 1 1 65 65 GLU H H 1 1 . 1 1 65 65 GLU CA C 13 1 1.04 . . 0.50 . . 1 66 Glu HN 1 66 Glu Ca . 16579 2 64 2JHNCA . 1 1 66 66 LEU H H 1 1 . 1 1 66 66 LEU CA C 13 1 0.75 . . 0.50 . . 1 67 Leu HN 1 67 Leu Ca . 16579 2 65 2JHNCA . 1 1 67 67 GLN H H 1 1 . 1 1 67 67 GLN CA C 13 1 2.53 . . 0.50 . . 1 68 Gln HN 1 68 Gln Ca . 16579 2 66 2JHNCA . 1 1 69 69 ASP H H 1 1 . 1 1 69 69 ASP CA C 13 1 2.63 . . 0.50 . . 1 70 Asp HN 1 70 Asp Ca . 16579 2 67 2JHNCA . 1 1 70 70 PHE H H 1 1 . 1 1 70 70 PHE CA C 13 1 0.79 . . 0.50 . . 1 71 Phe HN 1 71 Phe Ca . 16579 2 68 2JHNCA . 1 1 71 71 ILE H H 1 1 . 1 1 71 71 ILE CA C 13 1 2.73 . . 0.50 . . 1 72 Ile HN 1 72 Ile Ca . 16579 2 69 2JHNCA . 1 1 73 73 LEU H H 1 1 . 1 1 73 73 LEU CA C 13 1 1.79 . . 0.50 . . 1 74 Leu HN 1 74 Leu Ca . 16579 2 70 2JHNCA . 1 1 74 74 PHE H H 1 1 . 1 1 74 74 PHE CA C 13 1 2.52 . . 0.50 . . 1 75 Phe HN 1 75 Phe Ca . 16579 2 71 2JHNCA . 1 1 75 75 ASP H H 1 1 . 1 1 75 75 ASP CA C 13 1 2.90 . . 0.50 . . 1 76 Asp HN 1 76 Asp Ca . 16579 2 72 2JHNCA . 1 1 76 76 SER H H 1 1 . 1 1 76 76 SER CA C 13 1 1.31 . . 0.50 . . 1 77 Ser HN 1 77 Ser Ca . 16579 2 73 2JHNCA . 1 1 77 77 LEU H H 1 1 . 1 1 77 77 LEU CA C 13 1 2.42 . . 0.50 . . 1 78 Leu HN 1 78 Leu Ca . 16579 2 74 2JHNCA . 1 1 78 78 GLU H H 1 1 . 1 1 78 78 GLU CA C 13 1 2.36 . . 0.50 . . 1 79 Glu HN 1 79 Glu Ca . 16579 2 75 2JHNCA . 1 1 79 79 GLU H H 1 1 . 1 1 79 79 GLU CA C 13 1 2.32 . . 0.50 . . 1 80 Glu HN 1 80 Glu Ca . 16579 2 76 2JHNCA . 1 1 80 80 THR H H 1 1 . 1 1 80 80 THR CA C 13 1 2.45 . . 0.50 . . 1 81 Thr HN 1 81 Thr Ca . 16579 2 77 2JHNCA . 1 1 81 81 GLY H H 1 1 . 1 1 81 81 GLY CA C 13 1 1.74 . . 0.50 . . 1 82 Gly HN 1 82 Gly Ca . 16579 2 78 2JHNCA . 1 1 82 82 ALA H H 1 1 . 1 1 82 82 ALA CA C 13 1 2.79 . . 0.50 . . 1 83 Ala HN 1 83 Ala Ca . 16579 2 79 2JHNCA . 1 1 83 83 GLN H H 1 1 . 1 1 83 83 GLN CA C 13 1 2.63 . . 0.50 . . 1 84 Gln HN 1 84 Gln Ca . 16579 2 80 2JHNCA . 1 1 84 84 GLY H H 1 1 . 1 1 84 84 GLY CA C 13 1 2.12 . . 0.50 . . 1 85 Gly HN 1 85 Gly Ca . 16579 2 81 2JHNCA . 1 1 86 86 LYS H H 1 1 . 1 1 86 86 LYS CA C 13 1 2.31 . . 0.50 . . 1 87 Lys HN 1 87 Lys Ca . 16579 2 82 2JHNCA . 1 1 87 87 VAL H H 1 1 . 1 1 87 87 VAL CA C 13 1 0.85 . . 0.50 . . 1 88 Val HN 1 88 Val Ca . 16579 2 83 2JHNCA . 1 1 88 88 ALA H H 1 1 . 1 1 88 88 ALA CA C 13 1 2.08 . . 0.50 . . 1 89 Ala HN 1 89 Ala Ca . 16579 2 84 2JHNCA . 1 1 89 89 CYS H H 1 1 . 1 1 89 89 CYS CA C 13 1 0.39 . . 0.50 . . 1 90 Cys HN 1 90 Cys Ca . 16579 2 85 2JHNCA . 1 1 90 90 PHE H H 1 1 . 1 1 90 90 PHE CA C 13 1 1.45 . . 0.50 . . 1 91 Phe HN 1 91 Phe Ca . 16579 2 86 2JHNCA . 1 1 91 91 GLY H H 1 1 . 1 1 91 91 GLY CA C 13 1 2.17 . . 0.50 . . 1 92 Gly HN 1 92 Gly Ca . 16579 2 87 2JHNCA . 1 1 92 92 CYS H H 1 1 . 1 1 92 92 CYS CA C 13 1 1.06 . . 0.50 . . 1 93 Cys HN 1 93 Cys Ca . 16579 2 88 2JHNCA . 1 1 93 93 GLY H H 1 1 . 1 1 93 93 GLY CA C 13 1 1.17 . . 0.50 . . 1 94 Gly HN 1 94 Gly Ca . 16579 2 89 2JHNCA . 1 1 94 94 ASP H H 1 1 . 1 1 94 94 ASP CA C 13 1 2.17 . . 0.50 . . 1 95 Asp HN 1 95 Asp Ca . 16579 2 90 2JHNCA . 1 1 95 95 SER H H 1 1 . 1 1 95 95 SER CA C 13 1 2.91 . . 0.50 . . 1 96 Ser HN 1 96 Ser Ca . 16579 2 91 2JHNCA . 1 1 96 96 SER H H 1 1 . 1 1 96 96 SER CA C 13 1 2.22 . . 0.50 . . 1 97 Ser HN 1 97 Ser Ca . 16579 2 92 2JHNCA . 1 1 98 98 GLU H H 1 1 . 1 1 98 98 GLU CA C 13 1 2.34 . . 0.50 . . 1 99 Glu HN 1 99 Glu Ca . 16579 2 93 2JHNCA . 1 1 99 99 TYR H H 1 1 . 1 1 99 99 TYR CA C 13 1 1.51 . . 0.50 . . 1 100 Tyr HN 1 100 Tyr Ca . 16579 2 94 2JHNCA . 1 1 100 100 PHE H H 1 1 . 1 1 100 100 PHE CA C 13 1 2.64 . . 0.50 . . 1 101 Phe HN 1 101 Phe Ca . 16579 2 95 2JHNCA . 1 1 101 101 CYS H H 1 1 . 1 1 101 101 CYS CA C 13 1 2.90 . . 0.50 . . 1 102 Cys HN 1 102 Cys Ca . 16579 2 96 2JHNCA . 1 1 102 102 GLY H H 1 1 . 1 1 102 102 GLY CA C 13 1 2.87 . . 0.50 . . 1 103 Gly HN 1 103 Gly Ca . 16579 2 97 2JHNCA . 1 1 104 104 VAL H H 1 1 . 1 1 104 104 VAL CA C 13 1 1.68 . . 0.50 . . 1 105 Val HN 1 105 Val Ca . 16579 2 98 2JHNCA . 1 1 105 105 ASP H H 1 1 . 1 1 105 105 ASP CA C 13 1 2.34 . . 0.50 . . 1 106 Asp HN 1 106 Asp Ca . 16579 2 99 2JHNCA . 1 1 107 107 ILE H H 1 1 . 1 1 107 107 ILE CA C 13 1 2.16 . . 0.50 . . 1 108 Ile HN 1 108 Ile Ca . 16579 2 100 2JHNCA . 1 1 108 108 GLU H H 1 1 . 1 1 108 108 GLU CA C 13 1 2.66 . . 0.50 . . 1 109 Glu HN 1 109 Glu Ca . 16579 2 101 2JHNCA . 1 1 109 109 GLU H H 1 1 . 1 1 109 109 GLU CA C 13 1 2.53 . . 0.50 . . 1 110 Glu HN 1 110 Glu Ca . 16579 2 102 2JHNCA . 1 1 110 110 LYS H H 1 1 . 1 1 110 110 LYS CA C 13 1 2.56 . . 0.50 . . 1 111 Lys HN 1 111 Lys Ca . 16579 2 103 2JHNCA . 1 1 111 111 LEU H H 1 1 . 1 1 111 111 LEU CA C 13 1 2.28 . . 0.50 . . 1 112 Leu HN 1 112 Leu Ca . 16579 2 104 2JHNCA . 1 1 112 112 LYS H H 1 1 . 1 1 112 112 LYS CA C 13 1 2.81 . . 0.50 . . 1 113 Lys HN 1 113 Lys Ca . 16579 2 105 2JHNCA . 1 1 114 114 LEU H H 1 1 . 1 1 114 114 LEU CA C 13 1 2.06 . . 0.50 . . 1 115 Leu HN 1 115 Leu Ca . 16579 2 106 2JHNCA . 1 1 115 115 GLY H H 1 1 . 1 1 115 115 GLY CA C 13 1 2.07 . . 0.50 . . 1 116 Gly HN 1 116 Gly Ca . 16579 2 107 2JHNCA . 1 1 116 116 ALA H H 1 1 . 1 1 116 116 ALA CA C 13 1 1.40 . . 0.50 . . 1 117 Ala HN 1 117 Ala Ca . 16579 2 108 2JHNCA . 1 1 118 118 ILE H H 1 1 . 1 1 118 118 ILE CA C 13 1 1.81 . . 0.50 . . 1 119 Ile HN 1 119 Ile Ca . 16579 2 109 2JHNCA . 1 1 119 119 VAL H H 1 1 . 1 1 119 119 VAL CA C 13 1 2.80 . . 0.50 . . 1 120 Val HN 1 120 Val Ca . 16579 2 110 2JHNCA . 1 1 120 120 GLN H H 1 1 . 1 1 120 120 GLN CA C 13 1 2.28 . . 0.50 . . 1 121 Gln HN 1 121 Gln Ca . 16579 2 111 2JHNCA . 1 1 122 122 GLY H H 1 1 . 1 1 122 122 GLY CA C 13 1 1.64 . . 0.50 . . 1 123 Gly HN 1 123 Gly Ca . 16579 2 112 2JHNCA . 1 1 123 123 LEU H H 1 1 . 1 1 123 123 LEU CA C 13 1 2.35 . . 0.50 . . 1 124 Leu HN 1 124 Leu Ca . 16579 2 113 2JHNCA . 1 1 124 124 ARG H H 1 1 . 1 1 124 124 ARG CA C 13 1 1.71 . . 0.50 . . 1 125 Arg HN 1 125 Arg Ca . 16579 2 114 2JHNCA . 1 1 125 125 ILE H H 1 1 . 1 1 125 125 ILE CA C 13 1 1.37 . . 0.50 . . 1 126 Ile HN 1 126 Ile Ca . 16579 2 115 2JHNCA . 1 1 126 126 ASP H H 1 1 . 1 1 126 126 ASP CA C 13 1 1.18 . . 0.50 . . 1 127 Asp HN 1 127 Asp Ca . 16579 2 116 2JHNCA . 1 1 127 127 GLY H H 1 1 . 1 1 127 127 GLY CA C 13 1 2.41 . . 0.50 . . 1 128 Gly HN 1 128 Gly Ca . 16579 2 117 2JHNCA . 1 1 130 130 ARG H H 1 1 . 1 1 130 130 ARG CA C 13 1 2.27 . . 0.50 . . 1 131 Arg HN 1 131 Arg Ca . 16579 2 118 2JHNCA . 1 1 131 131 ALA H H 1 1 . 1 1 131 131 ALA CA C 13 1 2.08 . . 0.50 . . 1 132 Ala HN 1 132 Ala Ca . 16579 2 119 2JHNCA . 1 1 132 132 ALA H H 1 1 . 1 1 132 132 ALA CA C 13 1 1.10 . . 0.50 . . 1 133 Ala HN 1 133 Ala Ca . 16579 2 120 2JHNCA . 1 1 133 133 ARG H H 1 1 . 1 1 133 133 ARG CA C 13 1 2.68 . . 0.50 . . 1 134 Arg HN 1 134 Arg Ca . 16579 2 121 2JHNCA . 1 1 134 134 ASP H H 1 1 . 1 1 134 134 ASP CA C 13 1 2.65 . . 0.50 . . 1 135 Asp HN 1 135 Asp Ca . 16579 2 122 2JHNCA . 1 1 136 136 ILE H H 1 1 . 1 1 136 136 ILE CA C 13 1 2.34 . . 0.50 . . 1 137 Ile HN 1 137 Ile Ca . 16579 2 123 2JHNCA . 1 1 137 137 VAL H H 1 1 . 1 1 137 137 VAL CA C 13 1 2.88 . . 0.50 . . 1 138 Val HN 1 138 Val Ca . 16579 2 124 2JHNCA . 1 1 138 138 GLY H H 1 1 . 1 1 138 138 GLY CA C 13 1 2.23 . . 0.50 . . 1 139 Gly HN 1 139 Gly Ca . 16579 2 125 2JHNCA . 1 1 139 139 TRP H H 1 1 . 1 1 139 139 TRP CA C 13 1 2.62 . . 0.50 . . 1 140 Trp HN 1 140 Trp Ca . 16579 2 126 2JHNCA . 1 1 140 140 ALA H H 1 1 . 1 1 140 140 ALA CA C 13 1 2.82 . . 0.50 . . 1 141 Ala HN 1 141 Ala Ca . 16579 2 127 2JHNCA . 1 1 141 141 HIS H H 1 1 . 1 1 141 141 HIS CA C 13 1 2.21 . . 0.50 . . 1 142 His HN 1 142 His Ca . 16579 2 128 2JHNCA . 1 1 143 143 VAL H H 1 1 . 1 1 143 143 VAL CA C 13 1 2.54 . . 0.50 . . 1 144 Val HN 1 144 Val Ca . 16579 2 129 2JHNCA . 1 1 144 144 ARG H H 1 1 . 1 1 144 144 ARG CA C 13 1 3.09 . . 0.50 . . 1 145 Arg HN 1 145 Arg Ca . 16579 2 130 2JHNCA . 1 1 145 145 GLY H H 1 1 . 1 1 145 145 GLY CA C 13 1 1.88 . . 0.50 . . 1 146 Gly HN 1 146 Gly Ca . 16579 2 131 2JHNCA . 1 1 146 146 ALA H H 1 1 . 1 1 146 146 ALA CA C 13 1 1.91 . . 0.50 . . 1 147 Ala HN 1 147 Ala Ca . 16579 2 132 2JHNCA . 1 1 147 147 ILE H H 1 1 . 1 1 147 147 ILE CA C 13 1 1.66 . . 0.50 . . 1 148 Ile HN 1 148 Ile Ca . 16579 2 stop_ save_ save_2JCOHN _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 2JCOHN _Coupling_constant_list.Entry_ID 16579 _Coupling_constant_list.ID 3 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 800 _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 3 '2D IPAP-type HN(a/b-NCO-J)-TROSY' . . . 16579 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 2JCOHN . 1 1 1 1 PRO C C 13 1 . 1 1 2 2 LYS H H 1 1 3.78 . . 0.50 . . 1 2 Pro C 1 3 Lys HN . 16579 3 2 2JCOHN . 1 1 2 2 LYS C C 13 1 . 1 1 3 3 ALA H H 1 1 3.88 . . 0.50 . . 1 3 Lys C 1 4 Ala HN . 16579 3 3 2JCOHN . 1 1 3 3 ALA C C 13 1 . 1 1 4 4 LEU H H 1 1 4.14 . . 0.50 . . 1 4 Ala C 1 5 Leu HN . 16579 3 4 2JCOHN . 1 1 4 4 LEU C C 13 1 . 1 1 5 5 ILE H H 1 1 3.94 . . 0.50 . . 1 5 Leu C 1 6 Ile HN . 16579 3 5 2JCOHN . 1 1 5 5 ILE C C 13 1 . 1 1 6 6 VAL H H 1 1 4.08 . . 0.50 . . 1 6 Ile C 1 7 Val HN . 16579 3 6 2JCOHN . 1 1 6 6 VAL C C 13 1 . 1 1 7 7 TYR H H 1 1 4.06 . . 0.50 . . 1 7 Val C 1 8 Tyr HN . 16579 3 7 2JCOHN . 1 1 7 7 TYR C C 13 1 . 1 1 8 8 GLY H H 1 1 4.05 . . 0.50 . . 1 8 Tyr C 1 9 Gly HN . 16579 3 8 2JCOHN . 1 1 8 8 GLY C C 13 1 . 1 1 9 9 SER H H 1 1 3.82 . . 0.50 . . 1 9 Gly C 1 10 Ser HN . 16579 3 9 2JCOHN . 1 1 9 9 SER C C 13 1 . 1 1 10 10 THR H H 1 1 4.51 . . 0.50 . . 1 10 Ser C 1 11 Thr HN . 16579 3 10 2JCOHN . 1 1 10 10 THR C C 13 1 . 1 1 11 11 THR H H 1 1 5.09 . . 0.50 . . 1 11 Thr C 1 12 Thr HN . 16579 3 11 2JCOHN . 1 1 11 11 THR C C 13 1 . 1 1 12 12 GLY H H 1 1 4.62 . . 0.50 . . 1 12 Thr C 1 13 Gly HN . 16579 3 12 2JCOHN . 1 1 12 12 GLY C C 13 1 . 1 1 13 13 ASN H H 1 1 4.37 . . 0.50 . . 1 13 Gly C 1 14 Asn HN . 16579 3 13 2JCOHN . 1 1 13 13 ASN C C 13 1 . 1 1 14 14 THR H H 1 1 3.88 . . 0.50 . . 1 14 Asn C 1 15 Thr HN . 16579 3 14 2JCOHN . 1 1 14 14 THR C C 13 1 . 1 1 15 15 GLU H H 1 1 3.70 . . 0.50 . . 1 15 Thr C 1 16 Glu HN . 16579 3 15 2JCOHN . 1 1 15 15 GLU C C 13 1 . 1 1 16 16 TYR H H 1 1 4.48 . . 0.50 . . 1 16 Glu C 1 17 Tyr HN . 16579 3 16 2JCOHN . 1 1 16 16 TYR C C 13 1 . 1 1 17 17 THR H H 1 1 3.43 . . 0.50 . . 1 17 Tyr C 1 18 Thr HN . 16579 3 17 2JCOHN . 1 1 17 17 THR C C 13 1 . 1 1 18 18 ALA H H 1 1 4.22 . . 0.50 . . 1 18 Thr C 1 19 Ala HN . 16579 3 18 2JCOHN . 1 1 18 18 ALA C C 13 1 . 1 1 19 19 GLU H H 1 1 3.90 . . 0.50 . . 1 19 Ala C 1 20 Glu HN . 16579 3 19 2JCOHN . 1 1 19 19 GLU C C 13 1 . 1 1 20 20 THR H H 1 1 3.79 . . 0.50 . . 1 20 Glu C 1 21 Thr HN . 16579 3 20 2JCOHN . 1 1 20 20 THR C C 13 1 . 1 1 21 21 ILE H H 1 1 4.04 . . 0.50 . . 1 21 Thr C 1 22 Ile HN . 16579 3 21 2JCOHN . 1 1 21 21 ILE C C 13 1 . 1 1 22 22 ALA H H 1 1 4.14 . . 0.50 . . 1 22 Ile C 1 23 Ala HN . 16579 3 22 2JCOHN . 1 1 22 22 ALA C C 13 1 . 1 1 23 23 ARG H H 1 1 4.22 . . 0.50 . . 1 23 Ala C 1 24 Arg HN . 16579 3 23 2JCOHN . 1 1 23 23 ARG C C 13 1 . 1 1 24 24 GLU H H 1 1 4.01 . . 0.50 . . 1 24 Arg C 1 25 Glu HN . 16579 3 24 2JCOHN . 1 1 24 24 GLU C C 13 1 . 1 1 25 25 LEU H H 1 1 4.22 . . 0.50 . . 1 25 Glu C 1 26 Leu HN . 16579 3 25 2JCOHN . 1 1 25 25 LEU C C 13 1 . 1 1 26 26 ALA H H 1 1 3.71 . . 0.50 . . 1 26 Leu C 1 27 Ala HN . 16579 3 26 2JCOHN . 1 1 26 26 ALA C C 13 1 . 1 1 27 27 ASP H H 1 1 4.22 . . 0.50 . . 1 27 Ala C 1 28 Asp HN . 16579 3 27 2JCOHN . 1 1 27 27 ASP C C 13 1 . 1 1 28 28 ALA H H 1 1 4.02 . . 0.50 . . 1 28 Asp C 1 29 Ala HN . 16579 3 28 2JCOHN . 1 1 28 28 ALA C C 13 1 . 1 1 29 29 GLY H H 1 1 4.50 . . 0.50 . . 1 29 Ala C 1 30 Gly HN . 16579 3 29 2JCOHN . 1 1 29 29 GLY C C 13 1 . 1 1 30 30 TYR H H 1 1 4.11 . . 0.50 . . 1 30 Gly C 1 31 Tyr HN . 16579 3 30 2JCOHN . 1 1 30 30 TYR C C 13 1 . 1 1 31 31 GLU H H 1 1 3.65 . . 0.50 . . 1 31 Tyr C 1 32 Glu HN . 16579 3 31 2JCOHN . 1 1 31 31 GLU C C 13 1 . 1 1 32 32 VAL H H 1 1 4.21 . . 0.50 . . 1 32 Glu C 1 33 Val HN . 16579 3 32 2JCOHN . 1 1 32 32 VAL C C 13 1 . 1 1 33 33 ASP H H 1 1 4.05 . . 0.50 . . 1 33 Val C 1 34 Asp HN . 16579 3 33 2JCOHN . 1 1 33 33 ASP C C 13 1 . 1 1 34 34 SER H H 1 1 3.91 . . 0.50 . . 1 34 Asp C 1 35 Ser HN . 16579 3 34 2JCOHN . 1 1 34 34 SER C C 13 1 . 1 1 35 35 ARG H H 1 1 3.93 . . 0.50 . . 1 35 Ser C 1 36 Arg HN . 16579 3 35 2JCOHN . 1 1 35 35 ARG C C 13 1 . 1 1 36 36 ASP H H 1 1 3.86 . . 0.50 . . 1 36 Arg C 1 37 Asp HN . 16579 3 36 2JCOHN . 1 1 36 36 ASP C C 13 1 . 1 1 37 37 ALA H H 1 1 3.59 . . 0.50 . . 1 37 Asp C 1 38 Ala HN . 16579 3 37 2JCOHN . 1 1 37 37 ALA C C 13 1 . 1 1 38 38 ALA H H 1 1 4.14 . . 0.50 . . 1 38 Ala C 1 39 Ala HN . 16579 3 38 2JCOHN . 1 1 38 38 ALA C C 13 1 . 1 1 39 39 SER H H 1 1 3.96 . . 0.50 . . 1 39 Ala C 1 40 Ser HN . 16579 3 39 2JCOHN . 1 1 39 39 SER C C 13 1 . 1 1 40 40 VAL H H 1 1 3.96 . . 0.50 . . 1 40 Ser C 1 41 Val HN . 16579 3 40 2JCOHN . 1 1 40 40 VAL C C 13 1 . 1 1 41 41 GLU H H 1 1 3.99 . . 0.50 . . 1 41 Val C 1 42 Glu HN . 16579 3 41 2JCOHN . 1 1 41 41 GLU C C 13 1 . 1 1 42 42 ALA H H 1 1 4.16 . . 0.50 . . 1 42 Glu C 1 43 Ala HN . 16579 3 42 2JCOHN . 1 1 42 42 ALA C C 13 1 . 1 1 43 43 GLY H H 1 1 4.88 . . 0.50 . . 1 43 Ala C 1 44 Gly HN . 16579 3 43 2JCOHN . 1 1 43 43 GLY C C 13 1 . 1 1 44 44 GLY H H 1 1 4.00 . . 0.50 . . 1 44 Gly C 1 45 Gly HN . 16579 3 44 2JCOHN . 1 1 44 44 GLY C C 13 1 . 1 1 45 45 LEU H H 1 1 3.60 . . 0.50 . . 1 45 Gly C 1 46 Leu HN . 16579 3 45 2JCOHN . 1 1 45 45 LEU C C 13 1 . 1 1 46 46 PHE H H 1 1 3.72 . . 0.50 . . 1 46 Leu C 1 47 Phe HN . 16579 3 46 2JCOHN . 1 1 46 46 PHE C C 13 1 . 1 1 47 47 GLU H H 1 1 3.90 . . 0.50 . . 1 47 Phe C 1 48 Glu HN . 16579 3 47 2JCOHN . 1 1 47 47 GLU C C 13 1 . 1 1 48 48 GLY H H 1 1 4.53 . . 0.50 . . 1 48 Glu C 1 49 Gly HN . 16579 3 48 2JCOHN . 1 1 48 48 GLY C C 13 1 . 1 1 49 49 PHE H H 1 1 4.13 . . 0.50 . . 1 49 Gly C 1 50 Phe HN . 16579 3 49 2JCOHN . 1 1 49 49 PHE C C 13 1 . 1 1 50 50 ASP H H 1 1 4.16 . . 0.50 . . 1 50 Phe C 1 51 Asp HN . 16579 3 50 2JCOHN . 1 1 50 50 ASP C C 13 1 . 1 1 51 51 LEU H H 1 1 4.15 . . 0.50 . . 1 51 Asp C 1 52 Leu HN . 16579 3 51 2JCOHN . 1 1 51 51 LEU C C 13 1 . 1 1 52 52 VAL H H 1 1 4.21 . . 0.50 . . 1 52 Leu C 1 53 Val HN . 16579 3 52 2JCOHN . 1 1 52 52 VAL C C 13 1 . 1 1 53 53 LEU H H 1 1 3.93 . . 0.50 . . 1 53 Val C 1 54 Leu HN . 16579 3 53 2JCOHN . 1 1 53 53 LEU C C 13 1 . 1 1 54 54 LEU H H 1 1 3.41 . . 0.50 . . 1 54 Leu C 1 55 Leu HN . 16579 3 54 2JCOHN . 1 1 54 54 LEU C C 13 1 . 1 1 55 55 GLY H H 1 1 4.04 . . 0.50 . . 1 55 Leu C 1 56 Gly HN . 16579 3 55 2JCOHN . 1 1 55 55 GLY C C 13 1 . 1 1 56 56 CYS H H 1 1 4.04 . . 0.50 . . 1 56 Gly C 1 57 Cys HN . 16579 3 56 2JCOHN . 1 1 56 56 CYS C C 13 1 . 1 1 57 57 SER H H 1 1 4.28 . . 0.50 . . 1 57 Cys C 1 58 Ser HN . 16579 3 57 2JCOHN . 1 1 57 57 SER C C 13 1 . 1 1 58 58 THR H H 1 1 4.43 . . 0.50 . . 1 58 Ser C 1 59 Thr HN . 16579 3 58 2JCOHN . 1 1 58 58 THR C C 13 1 . 1 1 59 59 TRP H H 1 1 4.45 . . 0.50 . . 1 59 Thr C 1 60 Trp HN . 16579 3 59 2JCOHN . 1 1 59 59 TRP C C 13 1 . 1 1 60 60 GLY H H 1 1 4.88 . . 0.50 . . 1 60 Trp C 1 61 Gly HN . 16579 3 60 2JCOHN . 1 1 60 60 GLY C C 13 1 . 1 1 61 61 ASP H H 1 1 4.10 . . 0.50 . . 1 61 Gly C 1 62 Asp HN . 16579 3 61 2JCOHN . 1 1 61 61 ASP C C 13 1 . 1 1 62 62 ASP H H 1 1 4.44 . . 0.50 . . 1 62 Asp C 1 63 Asp HN . 16579 3 62 2JCOHN . 1 1 62 62 ASP C C 13 1 . 1 1 63 63 SER H H 1 1 4.07 . . 0.50 . . 1 63 Asp C 1 64 Ser HN . 16579 3 63 2JCOHN . 1 1 63 63 SER C C 13 1 . 1 1 64 64 ILE H H 1 1 3.94 . . 0.50 . . 1 64 Ser C 1 65 Ile HN . 16579 3 64 2JCOHN . 1 1 64 64 ILE C C 13 1 . 1 1 65 65 GLU H H 1 1 4.12 . . 0.50 . . 1 65 Ile C 1 66 Glu HN . 16579 3 65 2JCOHN . 1 1 65 65 GLU C C 13 1 . 1 1 66 66 LEU H H 1 1 4.24 . . 0.50 . . 1 66 Glu C 1 67 Leu HN . 16579 3 66 2JCOHN . 1 1 66 66 LEU C C 13 1 . 1 1 67 67 GLN H H 1 1 4.04 . . 0.50 . . 1 67 Leu C 1 68 Gln HN . 16579 3 67 2JCOHN . 1 1 68 68 ASP C C 13 1 . 1 1 69 69 ASP H H 1 1 3.94 . . 0.50 . . 1 69 Asp C 1 70 Asp HN . 16579 3 68 2JCOHN . 1 1 69 69 ASP C C 13 1 . 1 1 70 70 PHE H H 1 1 4.55 . . 0.50 . . 1 70 Asp C 1 71 Phe HN . 16579 3 69 2JCOHN . 1 1 70 70 PHE C C 13 1 . 1 1 71 71 ILE H H 1 1 3.63 . . 0.50 . . 1 71 Phe C 1 72 Ile HN . 16579 3 70 2JCOHN . 1 1 72 72 PRO C C 13 1 . 1 1 73 73 LEU H H 1 1 3.90 . . 0.50 . . 1 73 Pro C 1 74 Leu HN . 16579 3 71 2JCOHN . 1 1 73 73 LEU C C 13 1 . 1 1 74 74 PHE H H 1 1 3.75 . . 0.50 . . 1 74 Leu C 1 75 Phe HN . 16579 3 72 2JCOHN . 1 1 74 74 PHE C C 13 1 . 1 1 75 75 ASP H H 1 1 3.38 . . 0.50 . . 1 75 Phe C 1 76 Asp HN . 16579 3 73 2JCOHN . 1 1 75 75 ASP C C 13 1 . 1 1 76 76 SER H H 1 1 3.96 . . 0.50 . . 1 76 Asp C 1 77 Ser HN . 16579 3 74 2JCOHN . 1 1 76 76 SER C C 13 1 . 1 1 77 77 LEU H H 1 1 3.26 . . 0.50 . . 1 77 Ser C 1 78 Leu HN . 16579 3 75 2JCOHN . 1 1 77 77 LEU C C 13 1 . 1 1 78 78 GLU H H 1 1 3.76 . . 0.50 . . 1 78 Leu C 1 79 Glu HN . 16579 3 76 2JCOHN . 1 1 78 78 GLU C C 13 1 . 1 1 79 79 GLU H H 1 1 4.11 . . 0.50 . . 1 79 Glu C 1 80 Glu HN . 16579 3 77 2JCOHN . 1 1 79 79 GLU C C 13 1 . 1 1 80 80 THR H H 1 1 3.93 . . 0.50 . . 1 80 Glu C 1 81 Thr HN . 16579 3 78 2JCOHN . 1 1 80 80 THR C C 13 1 . 1 1 81 81 GLY H H 1 1 4.60 . . 0.50 . . 1 81 Thr C 1 82 Gly HN . 16579 3 79 2JCOHN . 1 1 81 81 GLY C C 13 1 . 1 1 82 82 ALA H H 1 1 3.88 . . 0.50 . . 1 82 Gly C 1 83 Ala HN . 16579 3 80 2JCOHN . 1 1 82 82 ALA C C 13 1 . 1 1 83 83 GLN H H 1 1 4.43 . . 0.50 . . 1 83 Ala C 1 84 Gln HN . 16579 3 81 2JCOHN . 1 1 83 83 GLN C C 13 1 . 1 1 84 84 GLY H H 1 1 4.85 . . 0.50 . . 1 84 Gln C 1 85 Gly HN . 16579 3 82 2JCOHN . 1 1 84 84 GLY C C 13 1 . 1 1 85 85 ARG H H 1 1 3.67 . . 0.50 . . 1 85 Gly C 1 86 Arg HN . 16579 3 83 2JCOHN . 1 1 85 85 ARG C C 13 1 . 1 1 86 86 LYS H H 1 1 4.25 . . 0.50 . . 1 86 Arg C 1 87 Lys HN . 16579 3 84 2JCOHN . 1 1 86 86 LYS C C 13 1 . 1 1 87 87 VAL H H 1 1 4.01 . . 0.50 . . 1 87 Lys C 1 88 Val HN . 16579 3 85 2JCOHN . 1 1 87 87 VAL C C 13 1 . 1 1 88 88 ALA H H 1 1 4.07 . . 0.50 . . 1 88 Val C 1 89 Ala HN . 16579 3 86 2JCOHN . 1 1 88 88 ALA C C 13 1 . 1 1 89 89 CYS H H 1 1 3.80 . . 0.50 . . 1 89 Ala C 1 90 Cys HN . 16579 3 87 2JCOHN . 1 1 89 89 CYS C C 13 1 . 1 1 90 90 PHE H H 1 1 4.22 . . 0.50 . . 1 90 Cys C 1 91 Phe HN . 16579 3 88 2JCOHN . 1 1 90 90 PHE C C 13 1 . 1 1 91 91 GLY H H 1 1 3.97 . . 0.50 . . 1 91 Phe C 1 92 Gly HN . 16579 3 89 2JCOHN . 1 1 91 91 GLY C C 13 1 . 1 1 92 92 CYS H H 1 1 4.14 . . 0.50 . . 1 92 Gly C 1 93 Cys HN . 16579 3 90 2JCOHN . 1 1 92 92 CYS C C 13 1 . 1 1 93 93 GLY H H 1 1 4.07 . . 0.50 . . 1 93 Cys C 1 94 Gly HN . 16579 3 91 2JCOHN . 1 1 93 93 GLY C C 13 1 . 1 1 94 94 ASP H H 1 1 3.50 . . 0.50 . . 1 94 Gly C 1 95 Asp HN . 16579 3 92 2JCOHN . 1 1 94 94 ASP C C 13 1 . 1 1 95 95 SER H H 1 1 3.41 . . 0.50 . . 1 95 Asp C 1 96 Ser HN . 16579 3 93 2JCOHN . 1 1 95 95 SER C C 13 1 . 1 1 96 96 SER H H 1 1 3.98 . . 0.50 . . 1 96 Ser C 1 97 Ser HN . 16579 3 94 2JCOHN . 1 1 97 97 TYR C C 13 1 . 1 1 98 98 GLU H H 1 1 3.90 . . 0.50 . . 1 98 Tyr C 1 99 Glu HN . 16579 3 95 2JCOHN . 1 1 98 98 GLU C C 13 1 . 1 1 99 99 TYR H H 1 1 4.24 . . 0.50 . . 1 99 Glu C 1 100 Tyr HN . 16579 3 96 2JCOHN . 1 1 99 99 TYR C C 13 1 . 1 1 100 100 PHE H H 1 1 3.95 . . 0.50 . . 1 100 Tyr C 1 101 Phe HN . 16579 3 97 2JCOHN . 1 1 100 100 PHE C C 13 1 . 1 1 101 101 CYS H H 1 1 3.54 . . 0.50 . . 1 101 Phe C 1 102 Cys HN . 16579 3 98 2JCOHN . 1 1 101 101 CYS C C 13 1 . 1 1 102 102 GLY H H 1 1 3.84 . . 0.50 . . 1 102 Cys C 1 103 Gly HN . 16579 3 99 2JCOHN . 1 1 103 103 ALA C C 13 1 . 1 1 104 104 VAL H H 1 1 4.06 . . 0.50 . . 1 104 Ala C 1 105 Val HN . 16579 3 100 2JCOHN . 1 1 104 104 VAL C C 13 1 . 1 1 105 105 ASP H H 1 1 4.11 . . 0.50 . . 1 105 Val C 1 106 Asp HN . 16579 3 101 2JCOHN . 1 1 106 106 ALA C C 13 1 . 1 1 107 107 ILE H H 1 1 4.06 . . 0.50 . . 1 107 Ala C 1 108 Ile HN . 16579 3 102 2JCOHN . 1 1 107 107 ILE C C 13 1 . 1 1 108 108 GLU H H 1 1 4.48 . . 0.50 . . 1 108 Ile C 1 109 Glu HN . 16579 3 103 2JCOHN . 1 1 108 108 GLU C C 13 1 . 1 1 109 109 GLU H H 1 1 4.37 . . 0.50 . . 1 109 Glu C 1 110 Glu HN . 16579 3 104 2JCOHN . 1 1 109 109 GLU C C 13 1 . 1 1 110 110 LYS H H 1 1 4.18 . . 0.50 . . 1 110 Glu C 1 111 Lys HN . 16579 3 105 2JCOHN . 1 1 110 110 LYS C C 13 1 . 1 1 111 111 LEU H H 1 1 3.95 . . 0.50 . . 1 111 Lys C 1 112 Leu HN . 16579 3 106 2JCOHN . 1 1 111 111 LEU C C 13 1 . 1 1 112 112 LYS H H 1 1 4.14 . . 0.50 . . 1 112 Leu C 1 113 Lys HN . 16579 3 107 2JCOHN . 1 1 112 112 LYS C C 13 1 . 1 1 113 113 ASN H H 1 1 3.86 . . 0.50 . . 1 113 Lys C 1 114 Asn HN . 16579 3 108 2JCOHN . 1 1 113 113 ASN C C 13 1 . 1 1 114 114 LEU H H 1 1 3.72 . . 0.50 . . 1 114 Asn C 1 115 Leu HN . 16579 3 109 2JCOHN . 1 1 114 114 LEU C C 13 1 . 1 1 115 115 GLY H H 1 1 4.53 . . 0.50 . . 1 115 Leu C 1 116 Gly HN . 16579 3 110 2JCOHN . 1 1 115 115 GLY C C 13 1 . 1 1 116 116 ALA H H 1 1 3.86 . . 0.50 . . 1 116 Gly C 1 117 Ala HN . 16579 3 111 2JCOHN . 1 1 117 117 GLU C C 13 1 . 1 1 118 118 ILE H H 1 1 4.46 . . 0.50 . . 1 118 Glu C 1 119 Ile HN . 16579 3 112 2JCOHN . 1 1 118 118 ILE C C 13 1 . 1 1 119 119 VAL H H 1 1 2.83 . . 0.50 . . 1 119 Ile C 1 120 Val HN . 16579 3 113 2JCOHN . 1 1 119 119 VAL C C 13 1 . 1 1 120 120 GLN H H 1 1 4.25 . . 0.50 . . 1 120 Val C 1 121 Gln HN . 16579 3 114 2JCOHN . 1 1 121 121 ASP C C 13 1 . 1 1 122 122 GLY H H 1 1 4.56 . . 0.50 . . 1 122 Asp C 1 123 Gly HN . 16579 3 115 2JCOHN . 1 1 122 122 GLY C C 13 1 . 1 1 123 123 LEU H H 1 1 3.70 . . 0.50 . . 1 123 Gly C 1 124 Leu HN . 16579 3 116 2JCOHN . 1 1 123 123 LEU C C 13 1 . 1 1 124 124 ARG H H 1 1 4.19 . . 0.50 . . 1 124 Leu C 1 125 Arg HN . 16579 3 117 2JCOHN . 1 1 124 124 ARG C C 13 1 . 1 1 125 125 ILE H H 1 1 4.18 . . 0.50 . . 1 125 Arg C 1 126 Ile HN . 16579 3 118 2JCOHN . 1 1 125 125 ILE C C 13 1 . 1 1 126 126 ASP H H 1 1 4.31 . . 0.50 . . 1 126 Ile C 1 127 Asp HN . 16579 3 119 2JCOHN . 1 1 126 126 ASP C C 13 1 . 1 1 127 127 GLY H H 1 1 4.22 . . 0.50 . . 1 127 Asp C 1 128 Gly HN . 16579 3 120 2JCOHN . 1 1 129 129 PRO C C 13 1 . 1 1 130 130 ARG H H 1 1 3.93 . . 0.50 . . 1 130 Pro C 1 131 Arg HN . 16579 3 121 2JCOHN . 1 1 130 130 ARG C C 13 1 . 1 1 131 131 ALA H H 1 1 4.15 . . 0.50 . . 1 131 Arg C 1 132 Ala HN . 16579 3 122 2JCOHN . 1 1 131 131 ALA C C 13 1 . 1 1 132 132 ALA H H 1 1 4.58 . . 0.50 . . 1 132 Ala C 1 133 Ala HN . 16579 3 123 2JCOHN . 1 1 132 132 ALA C C 13 1 . 1 1 133 133 ARG H H 1 1 3.58 . . 0.50 . . 1 133 Ala C 1 134 Arg HN . 16579 3 124 2JCOHN . 1 1 133 133 ARG C C 13 1 . 1 1 134 134 ASP H H 1 1 4.38 . . 0.50 . . 1 134 Arg C 1 135 Asp HN . 16579 3 125 2JCOHN . 1 1 134 134 ASP C C 13 1 . 1 1 135 135 ASP H H 1 1 3.91 . . 0.50 . . 1 135 Asp C 1 136 Asp HN . 16579 3 126 2JCOHN . 1 1 135 135 ASP C C 13 1 . 1 1 136 136 ILE H H 1 1 3.35 . . 0.50 . . 1 136 Asp C 1 137 Ile HN . 16579 3 127 2JCOHN . 1 1 136 136 ILE C C 13 1 . 1 1 137 137 VAL H H 1 1 4.05 . . 0.50 . . 1 137 Ile C 1 138 Val HN . 16579 3 128 2JCOHN . 1 1 137 137 VAL C C 13 1 . 1 1 138 138 GLY H H 1 1 4.95 . . 0.50 . . 1 138 Val C 1 139 Gly HN . 16579 3 129 2JCOHN . 1 1 138 138 GLY C C 13 1 . 1 1 139 139 TRP H H 1 1 4.15 . . 0.50 . . 1 139 Gly C 1 140 Trp HN . 16579 3 130 2JCOHN . 1 1 139 139 TRP C C 13 1 . 1 1 140 140 ALA H H 1 1 4.06 . . 0.50 . . 1 140 Trp C 1 141 Ala HN . 16579 3 131 2JCOHN . 1 1 140 140 ALA C C 13 1 . 1 1 141 141 HIS H H 1 1 4.14 . . 0.50 . . 1 141 Ala C 1 142 His HN . 16579 3 132 2JCOHN . 1 1 141 141 HIS C C 13 1 . 1 1 142 142 ASP H H 1 1 4.00 . . 0.50 . . 1 142 His C 1 143 Asp HN . 16579 3 133 2JCOHN . 1 1 142 142 ASP C C 13 1 . 1 1 143 143 VAL H H 1 1 3.71 . . 0.50 . . 1 143 Asp C 1 144 Val HN . 16579 3 134 2JCOHN . 1 1 143 143 VAL C C 13 1 . 1 1 144 144 ARG H H 1 1 3.77 . . 0.50 . . 1 144 Val C 1 145 Arg HN . 16579 3 135 2JCOHN . 1 1 144 144 ARG C C 13 1 . 1 1 145 145 GLY H H 1 1 4.64 . . 0.50 . . 1 145 Arg C 1 146 Gly HN . 16579 3 136 2JCOHN . 1 1 145 145 GLY C C 13 1 . 1 1 146 146 ALA H H 1 1 4.03 . . 0.50 . . 1 146 Gly C 1 147 Ala HN . 16579 3 137 2JCOHN . 1 1 146 146 ALA C C 13 1 . 1 1 147 147 ILE H H 1 1 3.74 . . 0.50 . . 1 147 Ala C 1 148 Ile HN . 16579 3 stop_ save_ save_2JN_Ha _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 2JN_Ha _Coupling_constant_list.Entry_ID 16579 _Coupling_constant_list.ID 4 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 700 _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 4 '3D Ha-coupled ct-[15N,1H]-TROSY-iHNCA' . . . 16579 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 2JN_HA . 1 1 2 2 LYS N N 15 1 . 1 1 2 2 LYS HA H 1 1 0.54 . . 0.50 . . 1 3 Lys N 1 3 Lys HA . 16579 4 2 2JN_HA . 1 1 3 3 ALA N N 15 1 . 1 1 3 3 ALA HA H 1 1 0.08 . . 0.50 . . 1 4 Ala N 1 4 Ala HA . 16579 4 3 2JN_HA . 1 1 4 4 LEU N N 15 1 . 1 1 4 4 LEU HA H 1 1 0.48 . . 0.50 . . 1 5 Leu N 1 5 Leu HA . 16579 4 4 2JN_HA . 1 1 5 5 ILE N N 15 1 . 1 1 5 5 ILE HA H 1 1 0.58 . . 0.50 . . 1 6 Ile N 1 6 Ile HA . 16579 4 5 2JN_HA . 1 1 6 6 VAL N N 15 1 . 1 1 6 6 VAL HA H 1 1 0.81 . . 0.50 . . 1 7 Val N 1 7 Val HA . 16579 4 6 2JN_HA . 1 1 7 7 TYR N N 15 1 . 1 1 7 7 TYR HA H 1 1 -0.26 . . 0.50 . . 1 8 Tyr N 1 8 Tyr HA . 16579 4 7 2JN_HA . 1 1 9 9 SER N N 15 1 . 1 1 9 9 SER HA H 1 1 0.40 . . 0.50 . . 1 10 Ser N 1 10 Ser HA . 16579 4 8 2JN_HA . 1 1 10 10 THR N N 15 1 . 1 1 10 10 THR HA H 1 1 0.78 . . 0.50 . . 1 11 Thr N 1 11 Thr HA . 16579 4 9 2JN_HA . 1 1 11 11 THR N N 15 1 . 1 1 11 11 THR HA H 1 1 0.87 . . 0.50 . . 1 12 Thr N 1 12 Thr HA . 16579 4 10 2JN_HA . 1 1 13 13 ASN N N 15 1 . 1 1 13 13 ASN HA H 1 1 0.34 . . 0.50 . . 1 14 Asn N 1 14 Asn HA . 16579 4 11 2JN_HA . 1 1 14 14 THR N N 15 1 . 1 1 14 14 THR HA H 1 1 0.23 . . 0.50 . . 1 15 Thr N 1 15 Thr HA . 16579 4 12 2JN_HA . 1 1 15 15 GLU N N 15 1 . 1 1 15 15 GLU HA H 1 1 0.23 . . 0.50 . . 1 16 Glu N 1 16 Glu HA . 16579 4 13 2JN_HA . 1 1 16 16 TYR N N 15 1 . 1 1 16 16 TYR HA H 1 1 0.56 . . 0.50 . . 1 17 Tyr N 1 17 Tyr HA . 16579 4 14 2JN_HA . 1 1 18 18 ALA N N 15 1 . 1 1 18 18 ALA HA H 1 1 0.24 . . 0.50 . . 1 19 Ala N 1 19 Ala HA . 16579 4 15 2JN_HA . 1 1 19 19 GLU N N 15 1 . 1 1 19 19 GLU HA H 1 1 0.77 . . 0.50 . . 1 20 Glu N 1 20 Glu HA . 16579 4 16 2JN_HA . 1 1 20 20 THR N N 15 1 . 1 1 20 20 THR HA H 1 1 0.50 . . 0.50 . . 1 21 Thr N 1 21 Thr HA . 16579 4 17 2JN_HA . 1 1 21 21 ILE N N 15 1 . 1 1 21 21 ILE HA H 1 1 0.48 . . 0.50 . . 1 22 Ile N 1 22 Ile HA . 16579 4 18 2JN_HA . 1 1 23 23 ARG N N 15 1 . 1 1 23 23 ARG HA H 1 1 0.36 . . 0.50 . . 1 24 Arg N 1 24 Arg HA . 16579 4 19 2JN_HA . 1 1 24 24 GLU N N 15 1 . 1 1 24 24 GLU HA H 1 1 0.23 . . 0.50 . . 1 25 Glu N 1 25 Glu HA . 16579 4 20 2JN_HA . 1 1 25 25 LEU N N 15 1 . 1 1 25 25 LEU HA H 1 1 0.27 . . 0.50 . . 1 26 Leu N 1 26 Leu HA . 16579 4 21 2JN_HA . 1 1 26 26 ALA N N 15 1 . 1 1 26 26 ALA HA H 1 1 0.42 . . 0.50 . . 1 27 Ala N 1 27 Ala HA . 16579 4 22 2JN_HA . 1 1 27 27 ASP N N 15 1 . 1 1 27 27 ASP HA H 1 1 0.70 . . 0.50 . . 1 28 Asp N 1 28 Asp HA . 16579 4 23 2JN_HA . 1 1 28 28 ALA N N 15 1 . 1 1 28 28 ALA HA H 1 1 1.09 . . 0.50 . . 1 29 Ala N 1 29 Ala HA . 16579 4 24 2JN_HA . 1 1 30 30 TYR N N 15 1 . 1 1 30 30 TYR HA H 1 1 -0.14 . . 0.50 . . 1 31 Tyr N 1 31 Tyr HA . 16579 4 25 2JN_HA . 1 1 31 31 GLU N N 15 1 . 1 1 31 31 GLU HA H 1 1 0.79 . . 0.50 . . 1 32 Glu N 1 32 Glu HA . 16579 4 26 2JN_HA . 1 1 32 32 VAL N N 15 1 . 1 1 32 32 VAL HA H 1 1 0.87 . . 0.50 . . 1 33 Val N 1 33 Val HA . 16579 4 27 2JN_HA . 1 1 33 33 ASP N N 15 1 . 1 1 33 33 ASP HA H 1 1 0.94 . . 0.50 . . 1 34 Asp N 1 34 Asp HA . 16579 4 28 2JN_HA . 1 1 34 34 SER N N 15 1 . 1 1 34 34 SER HA H 1 1 0.51 . . 0.50 . . 1 35 Ser N 1 35 Ser HA . 16579 4 29 2JN_HA . 1 1 35 35 ARG N N 15 1 . 1 1 35 35 ARG HA H 1 1 0.57 . . 0.50 . . 1 36 Arg N 1 36 Arg HA . 16579 4 30 2JN_HA . 1 1 36 36 ASP N N 15 1 . 1 1 36 36 ASP HA H 1 1 0.38 . . 0.50 . . 1 37 Asp N 1 37 Asp HA . 16579 4 31 2JN_HA . 1 1 37 37 ALA N N 15 1 . 1 1 37 37 ALA HA H 1 1 0.22 . . 0.50 . . 1 38 Ala N 1 38 Ala HA . 16579 4 32 2JN_HA . 1 1 38 38 ALA N N 15 1 . 1 1 38 38 ALA HA H 1 1 -0.01 . . 0.50 . . 1 39 Ala N 1 39 Ala HA . 16579 4 33 2JN_HA . 1 1 39 39 SER N N 15 1 . 1 1 39 39 SER HA H 1 1 1.13 . . 0.50 . . 1 40 Ser N 1 40 Ser HA . 16579 4 34 2JN_HA . 1 1 40 40 VAL N N 15 1 . 1 1 40 40 VAL HA H 1 1 0.72 . . 0.50 . . 1 41 Val N 1 41 Val HA . 16579 4 35 2JN_HA . 1 1 41 41 GLU N N 15 1 . 1 1 41 41 GLU HA H 1 1 0.88 . . 0.50 . . 1 42 Glu N 1 42 Glu HA . 16579 4 36 2JN_HA . 1 1 42 42 ALA N N 15 1 . 1 1 42 42 ALA HA H 1 1 0.49 . . 0.50 . . 1 43 Ala N 1 43 Ala HA . 16579 4 37 2JN_HA . 1 1 45 45 LEU N N 15 1 . 1 1 45 45 LEU HA H 1 1 0.93 . . 0.50 . . 1 46 Leu N 1 46 Leu HA . 16579 4 38 2JN_HA . 1 1 46 46 PHE N N 15 1 . 1 1 46 46 PHE HA H 1 1 0.27 . . 0.50 . . 1 47 Phe N 1 47 Phe HA . 16579 4 39 2JN_HA . 1 1 47 47 GLU N N 15 1 . 1 1 47 47 GLU HA H 1 1 0.31 . . 0.50 . . 1 48 Glu N 1 48 Glu HA . 16579 4 40 2JN_HA . 1 1 49 49 PHE N N 15 1 . 1 1 49 49 PHE HA H 1 1 -0.75 . . 0.50 . . 1 50 Phe N 1 50 Phe HA . 16579 4 41 2JN_HA . 1 1 51 51 LEU N N 15 1 . 1 1 51 51 LEU HA H 1 1 1.17 . . 0.50 . . 1 52 Leu N 1 52 Leu HA . 16579 4 42 2JN_HA . 1 1 52 52 VAL N N 15 1 . 1 1 52 52 VAL HA H 1 1 0.39 . . 0.50 . . 1 53 Val N 1 53 Val HA . 16579 4 43 2JN_HA . 1 1 53 53 LEU N N 15 1 . 1 1 53 53 LEU HA H 1 1 0.30 . . 0.50 . . 1 54 Leu N 1 54 Leu HA . 16579 4 44 2JN_HA . 1 1 54 54 LEU N N 15 1 . 1 1 54 54 LEU HA H 1 1 0.30 . . 0.50 . . 1 55 Leu N 1 55 Leu HA . 16579 4 45 2JN_HA . 1 1 56 56 CYS N N 15 1 . 1 1 56 56 CYS HA H 1 1 0.50 . . 0.50 . . 1 57 Cys N 1 57 Cys HA . 16579 4 46 2JN_HA . 1 1 57 57 SER N N 15 1 . 1 1 57 57 SER HA H 1 1 -0.25 . . 0.50 . . 1 58 Ser N 1 58 Ser HA . 16579 4 47 2JN_HA . 1 1 58 58 THR N N 15 1 . 1 1 58 58 THR HA H 1 1 0.99 . . 0.50 . . 1 59 Thr N 1 59 Thr HA . 16579 4 48 2JN_HA . 1 1 59 59 TRP N N 15 1 . 1 1 59 59 TRP HA H 1 1 0.70 . . 0.50 . . 1 60 Trp N 1 60 Trp HA . 16579 4 49 2JN_HA . 1 1 61 61 ASP N N 15 1 . 1 1 61 61 ASP HA H 1 1 0.54 . . 0.50 . . 1 62 Asp N 1 62 Asp HA . 16579 4 50 2JN_HA . 1 1 62 62 ASP N N 15 1 . 1 1 62 62 ASP HA H 1 1 1.11 . . 0.50 . . 1 63 Asp N 1 63 Asp HA . 16579 4 51 2JN_HA . 1 1 63 63 SER N N 15 1 . 1 1 63 63 SER HA H 1 1 0.61 . . 0.50 . . 1 64 Ser N 1 64 Ser HA . 16579 4 52 2JN_HA . 1 1 64 64 ILE N N 15 1 . 1 1 64 64 ILE HA H 1 1 0.71 . . 0.50 . . 1 65 Ile N 1 65 Ile HA . 16579 4 53 2JN_HA . 1 1 65 65 GLU N N 15 1 . 1 1 65 65 GLU HA H 1 1 1.23 . . 0.50 . . 1 66 Glu N 1 66 Glu HA . 16579 4 54 2JN_HA . 1 1 66 66 LEU N N 15 1 . 1 1 66 66 LEU HA H 1 1 -0.14 . . 0.50 . . 1 67 Leu N 1 67 Leu HA . 16579 4 55 2JN_HA . 1 1 67 67 GLN N N 15 1 . 1 1 67 67 GLN HA H 1 1 0.27 . . 0.50 . . 1 68 Gln N 1 68 Gln HA . 16579 4 56 2JN_HA . 1 1 68 68 ASP N N 15 1 . 1 1 68 68 ASP HA H 1 1 0.44 . . 0.50 . . 1 69 Asp N 1 69 Asp HA . 16579 4 57 2JN_HA . 1 1 69 69 ASP N N 15 1 . 1 1 69 69 ASP HA H 1 1 -0.08 . . 0.50 . . 1 70 Asp N 1 70 Asp HA . 16579 4 58 2JN_HA . 1 1 70 70 PHE N N 15 1 . 1 1 70 70 PHE HA H 1 1 0.88 . . 0.50 . . 1 71 Phe N 1 71 Phe HA . 16579 4 59 2JN_HA . 1 1 71 71 ILE N N 15 1 . 1 1 71 71 ILE HA H 1 1 0.78 . . 0.50 . . 1 72 Ile N 1 72 Ile HA . 16579 4 60 2JN_HA . 1 1 73 73 LEU N N 15 1 . 1 1 73 73 LEU HA H 1 1 0.57 . . 0.50 . . 1 74 Leu N 1 74 Leu HA . 16579 4 61 2JN_HA . 1 1 74 74 PHE N N 15 1 . 1 1 74 74 PHE HA H 1 1 0.43 . . 0.50 . . 1 75 Phe N 1 75 Phe HA . 16579 4 62 2JN_HA . 1 1 75 75 ASP N N 15 1 . 1 1 75 75 ASP HA H 1 1 0.60 . . 0.50 . . 1 76 Asp N 1 76 Asp HA . 16579 4 63 2JN_HA . 1 1 76 76 SER N N 15 1 . 1 1 76 76 SER HA H 1 1 0.72 . . 0.50 . . 1 77 Ser N 1 77 Ser HA . 16579 4 64 2JN_HA . 1 1 77 77 LEU N N 15 1 . 1 1 77 77 LEU HA H 1 1 0.45 . . 0.50 . . 1 78 Leu N 1 78 Leu HA . 16579 4 65 2JN_HA . 1 1 78 78 GLU N N 15 1 . 1 1 78 78 GLU HA H 1 1 0.08 . . 0.50 . . 1 79 Glu N 1 79 Glu HA . 16579 4 66 2JN_HA . 1 1 79 79 GLU N N 15 1 . 1 1 79 79 GLU HA H 1 1 0.73 . . 0.50 . . 1 80 Glu N 1 80 Glu HA . 16579 4 67 2JN_HA . 1 1 80 80 THR N N 15 1 . 1 1 80 80 THR HA H 1 1 0.08 . . 0.50 . . 1 81 Thr N 1 81 Thr HA . 16579 4 68 2JN_HA . 1 1 82 82 ALA N N 15 1 . 1 1 82 82 ALA HA H 1 1 0.24 . . 0.50 . . 1 83 Ala N 1 83 Ala HA . 16579 4 69 2JN_HA . 1 1 83 83 GLN N N 15 1 . 1 1 83 83 GLN HA H 1 1 0.57 . . 0.50 . . 1 84 Gln N 1 84 Gln HA . 16579 4 70 2JN_HA . 1 1 85 85 ARG N N 15 1 . 1 1 85 85 ARG HA H 1 1 0.93 . . 0.50 . . 1 86 Arg N 1 86 Arg HA . 16579 4 71 2JN_HA . 1 1 86 86 LYS N N 15 1 . 1 1 86 86 LYS HA H 1 1 -0.09 . . 0.50 . . 1 87 Lys N 1 87 Lys HA . 16579 4 72 2JN_HA . 1 1 87 87 VAL N N 15 1 . 1 1 87 87 VAL HA H 1 1 0.68 . . 0.50 . . 1 88 Val N 1 88 Val HA . 16579 4 73 2JN_HA . 1 1 88 88 ALA N N 15 1 . 1 1 88 88 ALA HA H 1 1 0.16 . . 0.50 . . 1 89 Ala N 1 89 Ala HA . 16579 4 74 2JN_HA . 1 1 89 89 CYS N N 15 1 . 1 1 89 89 CYS HA H 1 1 0.28 . . 0.50 . . 1 90 Cys N 1 90 Cys HA . 16579 4 75 2JN_HA . 1 1 90 90 PHE N N 15 1 . 1 1 90 90 PHE HA H 1 1 -0.33 . . 0.50 . . 1 91 Phe N 1 91 Phe HA . 16579 4 76 2JN_HA . 1 1 92 92 CYS N N 15 1 . 1 1 92 92 CYS HA H 1 1 -0.19 . . 0.50 . . 1 93 Cys N 1 93 Cys HA . 16579 4 77 2JN_HA . 1 1 94 94 ASP N N 15 1 . 1 1 94 94 ASP HA H 1 1 0.76 . . 0.50 . . 1 95 Asp N 1 95 Asp HA . 16579 4 78 2JN_HA . 1 1 95 95 SER N N 15 1 . 1 1 95 95 SER HA H 1 1 -0.52 . . 0.50 . . 1 96 Ser N 1 96 Ser HA . 16579 4 79 2JN_HA . 1 1 96 96 SER N N 15 1 . 1 1 96 96 SER HA H 1 1 0.07 . . 0.50 . . 1 97 Ser N 1 97 Ser HA . 16579 4 80 2JN_HA . 1 1 97 97 TYR N N 15 1 . 1 1 97 97 TYR HA H 1 1 0.03 . . 0.50 . . 1 98 Tyr N 1 98 Tyr HA . 16579 4 81 2JN_HA . 1 1 98 98 GLU N N 15 1 . 1 1 98 98 GLU HA H 1 1 0.83 . . 0.50 . . 1 99 Glu N 1 99 Glu HA . 16579 4 82 2JN_HA . 1 1 99 99 TYR N N 15 1 . 1 1 99 99 TYR HA H 1 1 0.69 . . 0.50 . . 1 100 Tyr N 1 100 Tyr HA . 16579 4 83 2JN_HA . 1 1 100 100 PHE N N 15 1 . 1 1 100 100 PHE HA H 1 1 0.34 . . 0.50 . . 1 101 Phe N 1 101 Phe HA . 16579 4 84 2JN_HA . 1 1 101 101 CYS N N 15 1 . 1 1 101 101 CYS HA H 1 1 -0.10 . . 0.50 . . 1 102 Cys N 1 102 Cys HA . 16579 4 85 2JN_HA . 1 1 103 103 ALA N N 15 1 . 1 1 103 103 ALA HA H 1 1 -0.11 . . 0.50 . . 1 104 Ala N 1 104 Ala HA . 16579 4 86 2JN_HA . 1 1 104 104 VAL N N 15 1 . 1 1 104 104 VAL HA H 1 1 0.33 . . 0.50 . . 1 105 Val N 1 105 Val HA . 16579 4 87 2JN_HA . 1 1 105 105 ASP N N 15 1 . 1 1 105 105 ASP HA H 1 1 -0.05 . . 0.50 . . 1 106 Asp N 1 106 Asp HA . 16579 4 88 2JN_HA . 1 1 106 106 ALA N N 15 1 . 1 1 106 106 ALA HA H 1 1 0.24 . . 0.50 . . 1 107 Ala N 1 107 Ala HA . 16579 4 89 2JN_HA . 1 1 107 107 ILE N N 15 1 . 1 1 107 107 ILE HA H 1 1 0.52 . . 0.50 . . 1 108 Ile N 1 108 Ile HA . 16579 4 90 2JN_HA . 1 1 108 108 GLU N N 15 1 . 1 1 108 108 GLU HA H 1 1 -0.23 . . 0.50 . . 1 109 Glu N 1 109 Glu HA . 16579 4 91 2JN_HA . 1 1 109 109 GLU N N 15 1 . 1 1 109 109 GLU HA H 1 1 0.99 . . 0.50 . . 1 110 Glu N 1 110 Glu HA . 16579 4 92 2JN_HA . 1 1 110 110 LYS N N 15 1 . 1 1 110 110 LYS HA H 1 1 0.49 . . 0.50 . . 1 111 Lys N 1 111 Lys HA . 16579 4 93 2JN_HA . 1 1 111 111 LEU N N 15 1 . 1 1 111 111 LEU HA H 1 1 0.15 . . 0.50 . . 1 112 Leu N 1 112 Leu HA . 16579 4 94 2JN_HA . 1 1 112 112 LYS N N 15 1 . 1 1 112 112 LYS HA H 1 1 0.32 . . 0.50 . . 1 113 Lys N 1 113 Lys HA . 16579 4 95 2JN_HA . 1 1 113 113 ASN N N 15 1 . 1 1 113 113 ASN HA H 1 1 0.76 . . 0.50 . . 1 114 Asn N 1 114 Asn HA . 16579 4 96 2JN_HA . 1 1 114 114 LEU N N 15 1 . 1 1 114 114 LEU HA H 1 1 1.98 . . 0.50 . . 1 115 Leu N 1 115 Leu HA . 16579 4 97 2JN_HA . 1 1 116 116 ALA N N 15 1 . 1 1 116 116 ALA HA H 1 1 0.42 . . 0.50 . . 1 117 Ala N 1 117 Ala HA . 16579 4 98 2JN_HA . 1 1 117 117 GLU N N 15 1 . 1 1 117 117 GLU HA H 1 1 1.11 . . 0.50 . . 1 118 Glu N 1 118 Glu HA . 16579 4 99 2JN_HA . 1 1 118 118 ILE N N 15 1 . 1 1 118 118 ILE HA H 1 1 0.84 . . 0.50 . . 1 119 Ile N 1 119 Ile HA . 16579 4 100 2JN_HA . 1 1 119 119 VAL N N 15 1 . 1 1 119 119 VAL HA H 1 1 0.71 . . 0.50 . . 1 120 Val N 1 120 Val HA . 16579 4 101 2JN_HA . 1 1 120 120 GLN N N 15 1 . 1 1 120 120 GLN HA H 1 1 0.87 . . 0.50 . . 1 121 Gln N 1 121 Gln HA . 16579 4 102 2JN_HA . 1 1 121 121 ASP N N 15 1 . 1 1 121 121 ASP HA H 1 1 0.39 . . 0.50 . . 1 122 Asp N 1 122 Asp HA . 16579 4 103 2JN_HA . 1 1 123 123 LEU N N 15 1 . 1 1 123 123 LEU HA H 1 1 0.42 . . 0.50 . . 1 124 Leu N 1 124 Leu HA . 16579 4 104 2JN_HA . 1 1 124 124 ARG N N 15 1 . 1 1 124 124 ARG HA H 1 1 0.78 . . 0.50 . . 1 125 Arg N 1 125 Arg HA . 16579 4 105 2JN_HA . 1 1 125 125 ILE N N 15 1 . 1 1 125 125 ILE HA H 1 1 0.76 . . 0.50 . . 1 126 Ile N 1 126 Ile HA . 16579 4 106 2JN_HA . 1 1 126 126 ASP N N 15 1 . 1 1 126 126 ASP HA H 1 1 0.61 . . 0.50 . . 1 127 Asp N 1 127 Asp HA . 16579 4 107 2JN_HA . 1 1 128 128 ASP N N 15 1 . 1 1 128 128 ASP HA H 1 1 0.72 . . 0.50 . . 1 129 Asp N 1 129 Asp HA . 16579 4 108 2JN_HA . 1 1 130 130 ARG N N 15 1 . 1 1 130 130 ARG HA H 1 1 -0.03 . . 0.50 . . 1 131 Arg N 1 131 Arg HA . 16579 4 109 2JN_HA . 1 1 131 131 ALA N N 15 1 . 1 1 131 131 ALA HA H 1 1 0.36 . . 0.50 . . 1 132 Ala N 1 132 Ala HA . 16579 4 110 2JN_HA . 1 1 132 132 ALA N N 15 1 . 1 1 132 132 ALA HA H 1 1 0.84 . . 0.50 . . 1 133 Ala N 1 133 Ala HA . 16579 4 111 2JN_HA . 1 1 133 133 ARG N N 15 1 . 1 1 133 133 ARG HA H 1 1 0.58 . . 0.50 . . 1 134 Arg N 1 134 Arg HA . 16579 4 112 2JN_HA . 1 1 134 134 ASP N N 15 1 . 1 1 134 134 ASP HA H 1 1 0.30 . . 0.50 . . 1 135 Asp N 1 135 Asp HA . 16579 4 113 2JN_HA . 1 1 135 135 ASP N N 15 1 . 1 1 135 135 ASP HA H 1 1 0.34 . . 0.50 . . 1 136 Asp N 1 136 Asp HA . 16579 4 114 2JN_HA . 1 1 136 136 ILE N N 15 1 . 1 1 136 136 ILE HA H 1 1 0.83 . . 0.50 . . 1 137 Ile N 1 137 Ile HA . 16579 4 115 2JN_HA . 1 1 137 137 VAL N N 15 1 . 1 1 137 137 VAL HA H 1 1 0.57 . . 0.50 . . 1 138 Val N 1 138 Val HA . 16579 4 116 2JN_HA . 1 1 139 139 TRP N N 15 1 . 1 1 139 139 TRP HA H 1 1 0.59 . . 0.50 . . 1 140 Trp N 1 140 Trp HA . 16579 4 117 2JN_HA . 1 1 140 140 ALA N N 15 1 . 1 1 140 140 ALA HA H 1 1 0.03 . . 0.50 . . 1 141 Ala N 1 141 Ala HA . 16579 4 118 2JN_HA . 1 1 141 141 HIS N N 15 1 . 1 1 141 141 HIS HA H 1 1 0.30 . . 0.50 . . 1 142 His N 1 142 His HA . 16579 4 119 2JN_HA . 1 1 142 142 ASP N N 15 1 . 1 1 142 142 ASP HA H 1 1 0.42 . . 0.50 . . 1 143 Asp N 1 143 Asp HA . 16579 4 120 2JN_HA . 1 1 143 143 VAL N N 15 1 . 1 1 143 143 VAL HA H 1 1 0.89 . . 0.50 . . 1 144 Val N 1 144 Val HA . 16579 4 121 2JN_HA . 1 1 144 144 ARG N N 15 1 . 1 1 144 144 ARG HA H 1 1 0.22 . . 0.50 . . 1 145 Arg N 1 145 Arg HA . 16579 4 122 2JN_HA . 1 1 146 146 ALA N N 15 1 . 1 1 146 146 ALA HA H 1 1 0.85 . . 0.50 . . 1 147 Ala N 1 147 Ala HA . 16579 4 123 2JN_HA . 1 1 147 147 ILE N N 15 1 . 1 1 147 147 ILE HA H 1 1 0.83 . . 0.50 . . 1 148 Ile N 1 148 Ile HA . 16579 4 stop_ save_