data_16581 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16581 _Entry.Title ; 2J coupling constants in human Frataxin C-terminal domain (90-210) ; _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. . 16581 2 Frank Lohr . . . 16581 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID coupling_constants 2 16581 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'coupling constants' 223 16581 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 . . 2010-05-18 2009-10-25 update BMRB 'complete entry citation' 16581 1 . . 2010-02-08 2009-10-25 original author 'original release' 16581 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15906 '1J coupling constants related to the Ca carbons in Frataxin C-terminal domain' 16581 BMRB 16579 '2J coupling constants in oxidised Flavodxin' 16581 BMRB 16580 '2J coupling constants in Ribonuclease T1' 16581 BMRB 16582 '2J coupling constants in human Ubiquitin' 16581 BMRB 16583 '2J coupling constants in Xylanase' 16581 BMRB 16584 '2J coupling constants in DFPase' 16581 BMRB 4342 '1H, 15N, 13C chemical-shift assignments for Frataxin C-terminal domain (90-210)' 16581 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16581 _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. . 16581 1 2 Yixun Hua . . . 16581 1 3 Frank Lohr . . . 16581 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'data mining' 16581 1 statistics 16581 1 'torsion angles' 16581 1 'two-bond coupling' 16581 1 stop_ save_ save_Permi_&_Annila_2000 _Citation.Sf_category citations _Citation.Sf_framecode Permi_&_Annila_2000 _Citation.Entry_ID 16581 _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 . . . 16581 2 2 A. Annila . . . 16581 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '2JCAN_ measurement' 16581 2 '2JHNCA measurement' 16581 2 'IPAP method' 16581 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16581 _Assembly.ID 1 _Assembly.Name Frataxin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 13492.6 _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 $Frataxin A . yes native no no . . . 16581 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 1DLX . . 'solution NMR' . 'solution-NMR structure of human Frataxin C-terminal domain (91-210)' . 16581 1 yes PDB 1EKG . . X-ray 1.8 'crystal structure of mature human frataxin C-terminal domain (88-210)' . 16581 1 yes PDB 1LY7 . . 'solution NMR' . 'solution-NMR structure of human Frataxin C-terminal domain (90-210)' . 16581 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'mitochondrial protein' 16581 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Frataxin _Entity.Sf_category entity _Entity.Sf_framecode Frataxin _Entity.Entry_ID 16581 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Frataxin _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 ; MDETTYERLAEETLDSLAEF FEDLADKPYTFEDYDVSFGS GVLTVKLGGDLGTYVINKQT PNKQIWLSSPSSGPKRYDWT GKNWVYSHDGVSLHELLAAE LTKALKTKLDLSSLAYSGKD A ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13492.6 _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 15233 . hfraG130V . . . . . 100.00 123 99.17 99.17 2.94e-79 . . . . 16581 1 2 no BMRB 15234 . hfraD122Y . . . . . 100.00 123 99.17 99.17 4.70e-79 . . . . 16581 1 3 no BMRB 15235 . hfraW155R . . . . . 100.00 123 99.17 99.17 4.17e-79 . . . . 16581 1 4 no BMRB 15736 . Full-length_Human_frataxin . . . . . 100.00 187 99.17 100.00 9.04e-80 . . . . 16581 1 5 no BMRB 15906 . Frataxin . . . . . 100.00 121 100.00 100.00 1.72e-80 . . . . 16581 1 6 no BMRB 4342 . Frataxin . . . . . 100.00 122 100.00 100.00 2.39e-80 . . . . 16581 1 7 no PDB 1EKG . "Mature Human Frataxin" . . . . . 100.00 127 99.17 100.00 9.43e-80 . . . . 16581 1 8 no PDB 1LY7 . "The Solution Structure Of The The C-Terminal Domain Of Frataxin, The Protein Responsible For Friedreich Ataxia" . . . . . 99.17 121 100.00 100.00 1.86e-79 . . . . 16581 1 9 no PDB 3S4M . "Crystal Structure Of Wild-Type Human Frataxin" . . . . . 100.00 129 99.17 100.00 1.59e-79 . . . . 16581 1 10 no PDB 3S5D . "Crystal Structure Of Human Frataxin Variant W155a" . . . . . 100.00 129 98.35 99.17 3.81e-78 . . . . 16581 1 11 no PDB 3S5E . "Crystal Structure Of Human Frataxin Variant W155r, One Of The Friedreich's Ataxia Point Mutations" . . . . . 100.00 129 98.35 99.17 4.63e-78 . . . . 16581 1 12 no PDB 3S5F . "Crystal Structure Of Human Frataxin Variant W155f" . . . . . 100.00 129 98.35 100.00 1.49e-78 . . . . 16581 1 13 no PDB 3T3J . "1.70 A Structure Of Friedreich's Ataxia Frataxin Variant N146k" . . . . . 100.00 129 98.35 99.17 1.35e-78 . . . . 16581 1 14 no PDB 3T3K . "1.24 A Structure Of Friedreich's Ataxia Frataxin Variant Q148r" . . . . . 100.00 129 98.35 100.00 7.25e-79 . . . . 16581 1 15 no PDB 3T3L . "1.15 A Structure Of Human Frataxin Variant Q153a" . . . . . 100.00 129 98.35 99.17 1.44e-78 . . . . 16581 1 16 no PDB 3T3T . "1.38 A Structure Of Human Frataxin Variant Q148g" . . . . . 100.00 129 98.35 99.17 2.54e-78 . . . . 16581 1 17 no PDB 3T3X . "1.57 A Structure Of Friedreich's Ataxia Frataxin Variant R165c" . . . . . 100.00 129 98.35 99.17 2.41e-78 . . . . 16581 1 18 no GB AAA98508 . "frataxin [Homo sapiens]" . . . . . 100.00 210 97.52 99.17 8.51e-78 . . . . 16581 1 19 no GB AAA98509 . "frataxin [Homo sapiens]" . . . . . 58.68 171 98.59 100.00 4.09e-41 . . . . 16581 1 20 no GB AAA98510 . "frataxin [Homo sapiens]" . . . . . 100.00 210 97.52 99.17 8.51e-78 . . . . 16581 1 21 no GB AAH23633 . "Frataxin [Homo sapiens]" . . . . . 100.00 210 99.17 100.00 1.06e-79 . . . . 16581 1 22 no GB AAH48097 . "Frataxin [Homo sapiens]" . . . . . 100.00 210 99.17 100.00 1.06e-79 . . . . 16581 1 23 no REF NP_000135 . "frataxin, mitochondrial isoform 1 preproprotein [Homo sapiens]" . . . . . 100.00 210 99.17 100.00 1.06e-79 . . . . 16581 1 24 no REF NP_001155178 . "frataxin, mitochondrial isoform 3 preproprotein [Homo sapiens]" . . . . . 58.68 171 98.59 100.00 4.09e-41 . . . . 16581 1 25 no REF NP_001247670 . "frataxin, mitochondrial [Macaca mulatta]" . . . . . 100.00 210 97.52 99.17 8.02e-79 . . . . 16581 1 26 no REF NP_852090 . "frataxin, mitochondrial isoform 2 preproprotein [Homo sapiens]" . . . . . 58.68 196 98.59 100.00 2.32e-41 . . . . 16581 1 27 no REF XP_001137864 . "PREDICTED: frataxin, mitochondrial [Pan troglodytes]" . . . . . 95.87 238 99.14 99.14 5.92e-75 . . . . 16581 1 28 no SP Q16595 . "RecName: Full=Frataxin, mitochondrial; AltName: Full=Friedreich ataxia protein; Short=Fxn; Contains: RecName: Full=Frataxin int" . . . . . 100.00 210 99.17 100.00 1.06e-79 . . . . 16581 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'mitochondrial protein' 16581 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 90 MET . 16581 1 2 91 ASP . 16581 1 3 92 GLU . 16581 1 4 93 THR . 16581 1 5 94 THR . 16581 1 6 95 TYR . 16581 1 7 96 GLU . 16581 1 8 97 ARG . 16581 1 9 98 LEU . 16581 1 10 99 ALA . 16581 1 11 100 GLU . 16581 1 12 101 GLU . 16581 1 13 102 THR . 16581 1 14 103 LEU . 16581 1 15 104 ASP . 16581 1 16 105 SER . 16581 1 17 106 LEU . 16581 1 18 107 ALA . 16581 1 19 108 GLU . 16581 1 20 109 PHE . 16581 1 21 110 PHE . 16581 1 22 111 GLU . 16581 1 23 112 ASP . 16581 1 24 113 LEU . 16581 1 25 114 ALA . 16581 1 26 115 ASP . 16581 1 27 116 LYS . 16581 1 28 117 PRO . 16581 1 29 118 TYR . 16581 1 30 119 THR . 16581 1 31 120 PHE . 16581 1 32 121 GLU . 16581 1 33 122 ASP . 16581 1 34 123 TYR . 16581 1 35 124 ASP . 16581 1 36 125 VAL . 16581 1 37 126 SER . 16581 1 38 127 PHE . 16581 1 39 128 GLY . 16581 1 40 129 SER . 16581 1 41 130 GLY . 16581 1 42 131 VAL . 16581 1 43 132 LEU . 16581 1 44 133 THR . 16581 1 45 134 VAL . 16581 1 46 135 LYS . 16581 1 47 136 LEU . 16581 1 48 137 GLY . 16581 1 49 138 GLY . 16581 1 50 139 ASP . 16581 1 51 140 LEU . 16581 1 52 141 GLY . 16581 1 53 142 THR . 16581 1 54 143 TYR . 16581 1 55 144 VAL . 16581 1 56 145 ILE . 16581 1 57 146 ASN . 16581 1 58 147 LYS . 16581 1 59 148 GLN . 16581 1 60 149 THR . 16581 1 61 150 PRO . 16581 1 62 151 ASN . 16581 1 63 152 LYS . 16581 1 64 153 GLN . 16581 1 65 154 ILE . 16581 1 66 155 TRP . 16581 1 67 156 LEU . 16581 1 68 157 SER . 16581 1 69 158 SER . 16581 1 70 159 PRO . 16581 1 71 160 SER . 16581 1 72 161 SER . 16581 1 73 162 GLY . 16581 1 74 163 PRO . 16581 1 75 164 LYS . 16581 1 76 165 ARG . 16581 1 77 166 TYR . 16581 1 78 167 ASP . 16581 1 79 168 TRP . 16581 1 80 169 THR . 16581 1 81 170 GLY . 16581 1 82 171 LYS . 16581 1 83 172 ASN . 16581 1 84 173 TRP . 16581 1 85 174 VAL . 16581 1 86 175 TYR . 16581 1 87 176 SER . 16581 1 88 177 HIS . 16581 1 89 178 ASP . 16581 1 90 179 GLY . 16581 1 91 180 VAL . 16581 1 92 181 SER . 16581 1 93 182 LEU . 16581 1 94 183 HIS . 16581 1 95 184 GLU . 16581 1 96 185 LEU . 16581 1 97 186 LEU . 16581 1 98 187 ALA . 16581 1 99 188 ALA . 16581 1 100 189 GLU . 16581 1 101 190 LEU . 16581 1 102 191 THR . 16581 1 103 192 LYS . 16581 1 104 193 ALA . 16581 1 105 194 LEU . 16581 1 106 195 LYS . 16581 1 107 196 THR . 16581 1 108 197 LYS . 16581 1 109 198 LEU . 16581 1 110 199 ASP . 16581 1 111 200 LEU . 16581 1 112 201 SER . 16581 1 113 202 SER . 16581 1 114 203 LEU . 16581 1 115 204 ALA . 16581 1 116 205 TYR . 16581 1 117 206 SER . 16581 1 118 207 GLY . 16581 1 119 208 LYS . 16581 1 120 209 ASP . 16581 1 121 210 ALA . 16581 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16581 1 . ASP 2 2 16581 1 . GLU 3 3 16581 1 . THR 4 4 16581 1 . THR 5 5 16581 1 . TYR 6 6 16581 1 . GLU 7 7 16581 1 . ARG 8 8 16581 1 . LEU 9 9 16581 1 . ALA 10 10 16581 1 . GLU 11 11 16581 1 . GLU 12 12 16581 1 . THR 13 13 16581 1 . LEU 14 14 16581 1 . ASP 15 15 16581 1 . SER 16 16 16581 1 . LEU 17 17 16581 1 . ALA 18 18 16581 1 . GLU 19 19 16581 1 . PHE 20 20 16581 1 . PHE 21 21 16581 1 . GLU 22 22 16581 1 . ASP 23 23 16581 1 . LEU 24 24 16581 1 . ALA 25 25 16581 1 . ASP 26 26 16581 1 . LYS 27 27 16581 1 . PRO 28 28 16581 1 . TYR 29 29 16581 1 . THR 30 30 16581 1 . PHE 31 31 16581 1 . GLU 32 32 16581 1 . ASP 33 33 16581 1 . TYR 34 34 16581 1 . ASP 35 35 16581 1 . VAL 36 36 16581 1 . SER 37 37 16581 1 . PHE 38 38 16581 1 . GLY 39 39 16581 1 . SER 40 40 16581 1 . GLY 41 41 16581 1 . VAL 42 42 16581 1 . LEU 43 43 16581 1 . THR 44 44 16581 1 . VAL 45 45 16581 1 . LYS 46 46 16581 1 . LEU 47 47 16581 1 . GLY 48 48 16581 1 . GLY 49 49 16581 1 . ASP 50 50 16581 1 . LEU 51 51 16581 1 . GLY 52 52 16581 1 . THR 53 53 16581 1 . TYR 54 54 16581 1 . VAL 55 55 16581 1 . ILE 56 56 16581 1 . ASN 57 57 16581 1 . LYS 58 58 16581 1 . GLN 59 59 16581 1 . THR 60 60 16581 1 . PRO 61 61 16581 1 . ASN 62 62 16581 1 . LYS 63 63 16581 1 . GLN 64 64 16581 1 . ILE 65 65 16581 1 . TRP 66 66 16581 1 . LEU 67 67 16581 1 . SER 68 68 16581 1 . SER 69 69 16581 1 . PRO 70 70 16581 1 . SER 71 71 16581 1 . SER 72 72 16581 1 . GLY 73 73 16581 1 . PRO 74 74 16581 1 . LYS 75 75 16581 1 . ARG 76 76 16581 1 . TYR 77 77 16581 1 . ASP 78 78 16581 1 . TRP 79 79 16581 1 . THR 80 80 16581 1 . GLY 81 81 16581 1 . LYS 82 82 16581 1 . ASN 83 83 16581 1 . TRP 84 84 16581 1 . VAL 85 85 16581 1 . TYR 86 86 16581 1 . SER 87 87 16581 1 . HIS 88 88 16581 1 . ASP 89 89 16581 1 . GLY 90 90 16581 1 . VAL 91 91 16581 1 . SER 92 92 16581 1 . LEU 93 93 16581 1 . HIS 94 94 16581 1 . GLU 95 95 16581 1 . LEU 96 96 16581 1 . LEU 97 97 16581 1 . ALA 98 98 16581 1 . ALA 99 99 16581 1 . GLU 100 100 16581 1 . LEU 101 101 16581 1 . THR 102 102 16581 1 . LYS 103 103 16581 1 . ALA 104 104 16581 1 . LEU 105 105 16581 1 . LYS 106 106 16581 1 . THR 107 107 16581 1 . LYS 108 108 16581 1 . LEU 109 109 16581 1 . ASP 110 110 16581 1 . LEU 111 111 16581 1 . SER 112 112 16581 1 . SER 113 113 16581 1 . LEU 114 114 16581 1 . ALA 115 115 16581 1 . TYR 116 116 16581 1 . SER 117 117 16581 1 . GLY 118 118 16581 1 . LYS 119 119 16581 1 . ASP 120 120 16581 1 . ALA 121 121 16581 1 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 16581 _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 $Frataxin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . FRDA . . . . 16581 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 16581 _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 $Frataxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . . . . 'modified pET' . . . . . . 16581 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16581 _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 Frataxin '[U-95% 13C; U-95% 15N]' . . 1 $Frataxin . . 1.7 . . mM . . . . 16581 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 16581 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16581 1 4 D2O [U-2H] . . . . . . 5 . . % . . . . 16581 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16581 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 16581 _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 8.0 . pH 16581 1 pressure 1 . atm 16581 1 temperature 298 . K 16581 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16581 _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' . . 16581 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16581 1 processing 16581 1 stop_ save_ save_jeval _Software.Sf_category software _Software.Sf_framecode jeval _Software.Entry_ID 16581 _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 16581 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'coupling constant extraction' 16581 2 'data analysis' 16581 2 'multiplet simulation' 16581 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 16581 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cryogenically cooled triple-resonance z-gradient probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 16581 _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 Avance . 900 'cryogenically cooled triple-resonance z-gradient probe' . . 16581 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 16581 _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 '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' no 1 $2D_IPAP-type_HN(CO-a_b-NCa-J)-TROSY . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16581 1 stop_ 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 16581 _NMR_spec_expt.ID 1 _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 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 ; Permi and Annila, 2000; 2JCAN_ and 2JHNCA measurement ; save_ ######################## # Coupling constants # ######################## save_2JCaN_ _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 2JCaN_ _Coupling_constant_list.Entry_ID 16581 _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 900 _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 '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' . . . 16581 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 MET CA C 13 1 . 1 1 2 2 ASP N N 15 1 -8.54 . . 0.50 . . 1 90 Met Ca 1 91 Asp N . 16581 1 2 2JCAN_ . 1 1 2 2 ASP CA C 13 1 . 1 1 3 3 GLU N N 15 1 -6.49 . . 0.50 . . 1 91 Asp Ca 1 92 Glu N . 16581 1 3 2JCAN_ . 1 1 3 3 GLU CA C 13 1 . 1 1 4 4 THR N N 15 1 -6.60 . . 0.50 . . 1 92 Glu Ca 1 93 Thr N . 16581 1 4 2JCAN_ . 1 1 4 4 THR CA C 13 1 . 1 1 5 5 THR N N 15 1 -5.74 . . 0.50 . . 1 93 Thr Ca 1 94 Thr N . 16581 1 5 2JCAN_ . 1 1 5 5 THR CA C 13 1 . 1 1 6 6 TYR N N 15 1 -5.89 . . 0.50 . . 1 94 Thr Ca 1 95 Tyr N . 16581 1 6 2JCAN_ . 1 1 6 6 TYR CA C 13 1 . 1 1 7 7 GLU N N 15 1 -6.00 . . 0.50 . . 1 95 Tyr Ca 1 96 Glu N . 16581 1 7 2JCAN_ . 1 1 7 7 GLU CA C 13 1 . 1 1 8 8 ARG N N 15 1 -6.22 . . 0.50 . . 1 96 Glu Ca 1 97 Arg N . 16581 1 8 2JCAN_ . 1 1 8 8 ARG CA C 13 1 . 1 1 9 9 LEU N N 15 1 -6.82 . . 0.50 . . 1 97 Arg Ca 1 98 Leu N . 16581 1 9 2JCAN_ . 1 1 9 9 LEU CA C 13 1 . 1 1 10 10 ALA N N 15 1 -5.82 . . 0.50 . . 1 98 Leu Ca 1 99 Ala N . 16581 1 10 2JCAN_ . 1 1 10 10 ALA CA C 13 1 . 1 1 11 11 GLU N N 15 1 -6.48 . . 0.50 . . 1 99 Ala Ca 1 100 Glu N . 16581 1 11 2JCAN_ . 1 1 11 11 GLU CA C 13 1 . 1 1 12 12 GLU N N 15 1 -6.14 . . 0.50 . . 1 100 Glu Ca 1 101 Glu N . 16581 1 12 2JCAN_ . 1 1 12 12 GLU CA C 13 1 . 1 1 13 13 THR N N 15 1 -6.22 . . 0.50 . . 1 101 Glu Ca 1 102 Thr N . 16581 1 13 2JCAN_ . 1 1 13 13 THR CA C 13 1 . 1 1 14 14 LEU N N 15 1 -3.91 . . 0.50 . . 1 102 Thr Ca 1 103 Leu N . 16581 1 14 2JCAN_ . 1 1 14 14 LEU CA C 13 1 . 1 1 15 15 ASP N N 15 1 -6.41 . . 0.50 . . 1 103 Leu Ca 1 104 Asp N . 16581 1 15 2JCAN_ . 1 1 15 15 ASP CA C 13 1 . 1 1 16 16 SER N N 15 1 -6.34 . . 0.50 . . 1 104 Asp Ca 1 105 Ser N . 16581 1 16 2JCAN_ . 1 1 16 16 SER CA C 13 1 . 1 1 17 17 LEU N N 15 1 -5.98 . . 0.50 . . 1 105 Ser Ca 1 106 Leu N . 16581 1 17 2JCAN_ . 1 1 17 17 LEU CA C 13 1 . 1 1 18 18 ALA N N 15 1 -6.18 . . 0.50 . . 1 106 Leu Ca 1 107 Ala N . 16581 1 18 2JCAN_ . 1 1 18 18 ALA CA C 13 1 . 1 1 19 19 GLU N N 15 1 -6.56 . . 0.50 . . 1 107 Ala Ca 1 108 Glu N . 16581 1 19 2JCAN_ . 1 1 19 19 GLU CA C 13 1 . 1 1 20 20 PHE N N 15 1 -6.22 . . 0.50 . . 1 108 Glu Ca 1 109 Phe N . 16581 1 20 2JCAN_ . 1 1 20 20 PHE CA C 13 1 . 1 1 21 21 PHE N N 15 1 -6.24 . . 0.50 . . 1 109 Phe Ca 1 110 Phe N . 16581 1 21 2JCAN_ . 1 1 21 21 PHE CA C 13 1 . 1 1 22 22 GLU N N 15 1 -8.86 . . 0.50 . . 1 110 Phe Ca 1 111 Glu N . 16581 1 22 2JCAN_ . 1 1 22 22 GLU CA C 13 1 . 1 1 23 23 ASP N N 15 1 -6.00 . . 0.50 . . 1 111 Glu Ca 1 112 Asp N . 16581 1 23 2JCAN_ . 1 1 23 23 ASP CA C 13 1 . 1 1 24 24 LEU N N 15 1 -6.02 . . 0.50 . . 1 112 Asp Ca 1 113 Leu N . 16581 1 24 2JCAN_ . 1 1 24 24 LEU CA C 13 1 . 1 1 25 25 ALA N N 15 1 -5.56 . . 0.50 . . 1 113 Leu Ca 1 114 Ala N . 16581 1 25 2JCAN_ . 1 1 25 25 ALA CA C 13 1 . 1 1 26 26 ASP N N 15 1 -6.56 . . 0.50 . . 1 114 Ala Ca 1 115 Asp N . 16581 1 26 2JCAN_ . 1 1 26 26 ASP CA C 13 1 . 1 1 27 27 LYS N N 15 1 -5.94 . . 0.50 . . 1 115 Asp Ca 1 116 Lys N . 16581 1 27 2JCAN_ . 1 1 28 28 PRO CA C 13 1 . 1 1 29 29 TYR N N 15 1 -6.05 . . 0.50 . . 1 117 Pro Ca 1 118 Tyr N . 16581 1 28 2JCAN_ . 1 1 29 29 TYR CA C 13 1 . 1 1 30 30 THR N N 15 1 -6.06 . . 0.50 . . 1 118 Tyr Ca 1 119 Thr N . 16581 1 29 2JCAN_ . 1 1 30 30 THR CA C 13 1 . 1 1 31 31 PHE N N 15 1 -8.40 . . 0.50 . . 1 119 Thr Ca 1 120 Phe N . 16581 1 30 2JCAN_ . 1 1 31 31 PHE CA C 13 1 . 1 1 32 32 GLU N N 15 1 -5.51 . . 0.50 . . 1 120 Phe Ca 1 121 Glu N . 16581 1 31 2JCAN_ . 1 1 32 32 GLU CA C 13 1 . 1 1 33 33 ASP N N 15 1 -6.10 . . 0.50 . . 1 121 Glu Ca 1 122 Asp N . 16581 1 32 2JCAN_ . 1 1 33 33 ASP CA C 13 1 . 1 1 34 34 TYR N N 15 1 -6.24 . . 0.50 . . 1 122 Asp Ca 1 123 Tyr N . 16581 1 33 2JCAN_ . 1 1 34 34 TYR CA C 13 1 . 1 1 35 35 ASP N N 15 1 -8.00 . . 0.50 . . 1 123 Tyr Ca 1 124 Asp N . 16581 1 34 2JCAN_ . 1 1 35 35 ASP CA C 13 1 . 1 1 36 36 VAL N N 15 1 -8.94 . . 0.50 . . 1 124 Asp Ca 1 125 Val N . 16581 1 35 2JCAN_ . 1 1 36 36 VAL CA C 13 1 . 1 1 37 37 SER N N 15 1 -8.37 . . 0.50 . . 1 125 Val Ca 1 126 Ser N . 16581 1 36 2JCAN_ . 1 1 37 37 SER CA C 13 1 . 1 1 38 38 PHE N N 15 1 -8.52 . . 0.50 . . 1 126 Ser Ca 1 127 Phe N . 16581 1 37 2JCAN_ . 1 1 38 38 PHE CA C 13 1 . 1 1 39 39 GLY N N 15 1 -8.61 . . 0.50 . . 1 127 Phe Ca 1 128 Gly N . 16581 1 38 2JCAN_ . 1 1 39 39 GLY CA C 13 1 . 1 1 40 40 SER N N 15 1 -6.21 . . 0.50 . . 1 128 Gly Ca 1 129 Ser N . 16581 1 39 2JCAN_ . 1 1 40 40 SER CA C 13 1 . 1 1 41 41 GLY N N 15 1 -6.41 . . 0.50 . . 1 129 Ser Ca 1 130 Gly N . 16581 1 40 2JCAN_ . 1 1 41 41 GLY CA C 13 1 . 1 1 42 42 VAL N N 15 1 -6.91 . . 0.50 . . 1 130 Gly Ca 1 131 Val N . 16581 1 41 2JCAN_ . 1 1 42 42 VAL CA C 13 1 . 1 1 43 43 LEU N N 15 1 -8.29 . . 0.50 . . 1 131 Val Ca 1 132 Leu N . 16581 1 42 2JCAN_ . 1 1 43 43 LEU CA C 13 1 . 1 1 44 44 THR N N 15 1 -5.61 . . 0.50 . . 1 132 Leu Ca 1 133 Thr N . 16581 1 43 2JCAN_ . 1 1 44 44 THR CA C 13 1 . 1 1 45 45 VAL N N 15 1 -8.09 . . 0.50 . . 1 133 Thr Ca 1 134 Val N . 16581 1 44 2JCAN_ . 1 1 45 45 VAL CA C 13 1 . 1 1 46 46 LYS N N 15 1 -7.70 . . 0.50 . . 1 134 Val Ca 1 135 Lys N . 16581 1 45 2JCAN_ . 1 1 46 46 LYS CA C 13 1 . 1 1 47 47 LEU N N 15 1 -7.97 . . 0.50 . . 1 135 Lys Ca 1 136 Leu N . 16581 1 46 2JCAN_ . 1 1 47 47 LEU CA C 13 1 . 1 1 48 48 GLY N N 15 1 -6.65 . . 0.50 . . 1 136 Leu Ca 1 137 Gly N . 16581 1 47 2JCAN_ . 1 1 48 48 GLY CA C 13 1 . 1 1 49 49 GLY N N 15 1 -10.06 . . 0.50 . . 1 137 Gly Ca 1 138 Gly N . 16581 1 48 2JCAN_ . 1 1 50 50 ASP CA C 13 1 . 1 1 51 51 LEU N N 15 1 -5.85 . . 0.50 . . 1 139 Asp Ca 1 140 Leu N . 16581 1 49 2JCAN_ . 1 1 51 51 LEU CA C 13 1 . 1 1 52 52 GLY N N 15 1 -6.85 . . 0.50 . . 1 140 Leu Ca 1 141 Gly N . 16581 1 50 2JCAN_ . 1 1 52 52 GLY CA C 13 1 . 1 1 53 53 THR N N 15 1 -10.65 . . 0.50 . . 1 141 Gly Ca 1 142 Thr N . 16581 1 51 2JCAN_ . 1 1 53 53 THR CA C 13 1 . 1 1 54 54 TYR N N 15 1 -8.05 . . 0.50 . . 1 142 Thr Ca 1 143 Tyr N . 16581 1 52 2JCAN_ . 1 1 54 54 TYR CA C 13 1 . 1 1 55 55 VAL N N 15 1 -8.87 . . 0.50 . . 1 143 Tyr Ca 1 144 Val N . 16581 1 53 2JCAN_ . 1 1 55 55 VAL CA C 13 1 . 1 1 56 56 ILE N N 15 1 -7.86 . . 0.50 . . 1 144 Val Ca 1 145 Ile N . 16581 1 54 2JCAN_ . 1 1 56 56 ILE CA C 13 1 . 1 1 57 57 ASN N N 15 1 -8.41 . . 0.50 . . 1 145 Ile Ca 1 146 Asn N . 16581 1 55 2JCAN_ . 1 1 57 57 ASN CA C 13 1 . 1 1 58 58 LYS N N 15 1 -9.32 . . 0.50 . . 1 146 Asn Ca 1 147 Lys N . 16581 1 56 2JCAN_ . 1 1 58 58 LYS CA C 13 1 . 1 1 59 59 GLN N N 15 1 -8.61 . . 0.50 . . 1 147 Lys Ca 1 148 Gln N . 16581 1 57 2JCAN_ . 1 1 61 61 PRO CA C 13 1 . 1 1 62 62 ASN N N 15 1 -6.06 . . 0.50 . . 1 150 Pro Ca 1 151 Asn N . 16581 1 58 2JCAN_ . 1 1 62 62 ASN CA C 13 1 . 1 1 63 63 LYS N N 15 1 -6.41 . . 0.50 . . 1 151 Asn Ca 1 152 Lys N . 16581 1 59 2JCAN_ . 1 1 63 63 LYS CA C 13 1 . 1 1 64 64 GLN N N 15 1 -6.68 . . 0.50 . . 1 152 Lys Ca 1 153 Gln N . 16581 1 60 2JCAN_ . 1 1 64 64 GLN CA C 13 1 . 1 1 65 65 ILE N N 15 1 -7.68 . . 0.50 . . 1 153 Gln Ca 1 154 Ile N . 16581 1 61 2JCAN_ . 1 1 65 65 ILE CA C 13 1 . 1 1 66 66 TRP N N 15 1 -7.48 . . 0.50 . . 1 154 Ile Ca 1 155 Trp N . 16581 1 62 2JCAN_ . 1 1 66 66 TRP CA C 13 1 . 1 1 67 67 LEU N N 15 1 -8.77 . . 0.50 . . 1 155 Trp Ca 1 156 Leu N . 16581 1 63 2JCAN_ . 1 1 67 67 LEU CA C 13 1 . 1 1 68 68 SER N N 15 1 -8.89 . . 0.50 . . 1 156 Leu Ca 1 157 Ser N . 16581 1 64 2JCAN_ . 1 1 68 68 SER CA C 13 1 . 1 1 69 69 SER N N 15 1 -8.60 . . 0.50 . . 1 157 Ser Ca 1 158 Ser N . 16581 1 65 2JCAN_ . 1 1 70 70 PRO CA C 13 1 . 1 1 71 71 SER N N 15 1 -6.28 . . 0.50 . . 1 159 Pro Ca 1 160 Ser N . 16581 1 66 2JCAN_ . 1 1 71 71 SER CA C 13 1 . 1 1 72 72 SER N N 15 1 -5.86 . . 0.50 . . 1 160 Ser Ca 1 161 Ser N . 16581 1 67 2JCAN_ . 1 1 72 72 SER CA C 13 1 . 1 1 73 73 GLY N N 15 1 -5.87 . . 0.50 . . 1 161 Ser Ca 1 162 Gly N . 16581 1 68 2JCAN_ . 1 1 74 74 PRO CA C 13 1 . 1 1 75 75 LYS N N 15 1 -9.11 . . 0.50 . . 1 163 Pro Ca 1 164 Lys N . 16581 1 69 2JCAN_ . 1 1 75 75 LYS CA C 13 1 . 1 1 76 76 ARG N N 15 1 -8.68 . . 0.50 . . 1 164 Lys Ca 1 165 Arg N . 16581 1 70 2JCAN_ . 1 1 76 76 ARG CA C 13 1 . 1 1 77 77 TYR N N 15 1 -8.68 . . 0.50 . . 1 165 Arg Ca 1 166 Tyr N . 16581 1 71 2JCAN_ . 1 1 77 77 TYR CA C 13 1 . 1 1 78 78 ASP N N 15 1 -9.14 . . 0.50 . . 1 166 Tyr Ca 1 167 Asp N . 16581 1 72 2JCAN_ . 1 1 78 78 ASP CA C 13 1 . 1 1 79 79 TRP N N 15 1 -9.16 . . 0.50 . . 1 167 Asp Ca 1 168 Trp N . 16581 1 73 2JCAN_ . 1 1 79 79 TRP CA C 13 1 . 1 1 80 80 THR N N 15 1 -8.31 . . 0.50 . . 1 168 Trp Ca 1 169 Thr N . 16581 1 74 2JCAN_ . 1 1 80 80 THR CA C 13 1 . 1 1 81 81 GLY N N 15 1 -5.34 . . 0.50 . . 1 169 Thr Ca 1 170 Gly N . 16581 1 75 2JCAN_ . 1 1 81 81 GLY CA C 13 1 . 1 1 82 82 LYS N N 15 1 -5.95 . . 0.50 . . 1 170 Gly Ca 1 171 Lys N . 16581 1 76 2JCAN_ . 1 1 82 82 LYS CA C 13 1 . 1 1 83 83 ASN N N 15 1 -5.84 . . 0.50 . . 1 171 Lys Ca 1 172 Asn N . 16581 1 77 2JCAN_ . 1 1 83 83 ASN CA C 13 1 . 1 1 84 84 TRP N N 15 1 -8.68 . . 0.50 . . 1 172 Asn Ca 1 173 Trp N . 16581 1 78 2JCAN_ . 1 1 84 84 TRP CA C 13 1 . 1 1 85 85 VAL N N 15 1 -8.54 . . 0.50 . . 1 173 Trp Ca 1 174 Val N . 16581 1 79 2JCAN_ . 1 1 85 85 VAL CA C 13 1 . 1 1 86 86 TYR N N 15 1 -8.27 . . 0.50 . . 1 174 Val Ca 1 175 Tyr N . 16581 1 80 2JCAN_ . 1 1 86 86 TYR CA C 13 1 . 1 1 87 87 SER N N 15 1 -7.67 . . 0.50 . . 1 175 Tyr Ca 1 176 Ser N . 16581 1 81 2JCAN_ . 1 1 87 87 SER CA C 13 1 . 1 1 88 88 HIS N N 15 1 -4.85 . . 0.50 . . 1 176 Ser Ca 1 177 His N . 16581 1 82 2JCAN_ . 1 1 88 88 HIS CA C 13 1 . 1 1 89 89 ASP N N 15 1 -6.16 . . 0.50 . . 1 177 His Ca 1 178 Asp N . 16581 1 83 2JCAN_ . 1 1 89 89 ASP CA C 13 1 . 1 1 90 90 GLY N N 15 1 -5.87 . . 0.50 . . 1 178 Asp Ca 1 179 Gly N . 16581 1 84 2JCAN_ . 1 1 90 90 GLY CA C 13 1 . 1 1 91 91 VAL N N 15 1 -6.37 . . 0.50 . . 1 179 Gly Ca 1 180 Val N . 16581 1 85 2JCAN_ . 1 1 91 91 VAL CA C 13 1 . 1 1 92 92 SER N N 15 1 -8.17 . . 0.50 . . 1 180 Val Ca 1 181 Ser N . 16581 1 86 2JCAN_ . 1 1 92 92 SER CA C 13 1 . 1 1 93 93 LEU N N 15 1 -8.83 . . 0.50 . . 1 181 Ser Ca 1 182 Leu N . 16581 1 87 2JCAN_ . 1 1 93 93 LEU CA C 13 1 . 1 1 94 94 HIS N N 15 1 -6.31 . . 0.50 . . 1 182 Leu Ca 1 183 His N . 16581 1 88 2JCAN_ . 1 1 94 94 HIS CA C 13 1 . 1 1 95 95 GLU N N 15 1 -6.06 . . 0.50 . . 1 183 His Ca 1 184 Glu N . 16581 1 89 2JCAN_ . 1 1 95 95 GLU CA C 13 1 . 1 1 96 96 LEU N N 15 1 -5.97 . . 0.50 . . 1 184 Glu Ca 1 185 Leu N . 16581 1 90 2JCAN_ . 1 1 96 96 LEU CA C 13 1 . 1 1 97 97 LEU N N 15 1 -6.17 . . 0.50 . . 1 185 Leu Ca 1 186 Leu N . 16581 1 91 2JCAN_ . 1 1 97 97 LEU CA C 13 1 . 1 1 98 98 ALA N N 15 1 -6.19 . . 0.50 . . 1 186 Leu Ca 1 187 Ala N . 16581 1 92 2JCAN_ . 1 1 98 98 ALA CA C 13 1 . 1 1 99 99 ALA N N 15 1 -6.11 . . 0.50 . . 1 187 Ala Ca 1 188 Ala N . 16581 1 93 2JCAN_ . 1 1 99 99 ALA CA C 13 1 . 1 1 100 100 GLU N N 15 1 -6.12 . . 0.50 . . 1 188 Ala Ca 1 189 Glu N . 16581 1 94 2JCAN_ . 1 1 100 100 GLU CA C 13 1 . 1 1 101 101 LEU N N 15 1 -5.74 . . 0.50 . . 1 189 Glu Ca 1 190 Leu N . 16581 1 95 2JCAN_ . 1 1 102 102 THR CA C 13 1 . 1 1 103 103 LYS N N 15 1 -5.62 . . 0.50 . . 1 191 Thr Ca 1 192 Lys N . 16581 1 96 2JCAN_ . 1 1 103 103 LYS CA C 13 1 . 1 1 104 104 ALA N N 15 1 -6.16 . . 0.50 . . 1 192 Lys Ca 1 193 Ala N . 16581 1 97 2JCAN_ . 1 1 104 104 ALA CA C 13 1 . 1 1 105 105 LEU N N 15 1 -6.42 . . 0.50 . . 1 193 Ala Ca 1 194 Leu N . 16581 1 98 2JCAN_ . 1 1 105 105 LEU CA C 13 1 . 1 1 106 106 LYS N N 15 1 -5.96 . . 0.50 . . 1 194 Leu Ca 1 195 Lys N . 16581 1 99 2JCAN_ . 1 1 106 106 LYS CA C 13 1 . 1 1 107 107 THR N N 15 1 -6.37 . . 0.50 . . 1 195 Lys Ca 1 196 Thr N . 16581 1 100 2JCAN_ . 1 1 107 107 THR CA C 13 1 . 1 1 108 108 LYS N N 15 1 -7.90 . . 0.50 . . 1 196 Thr Ca 1 197 Lys N . 16581 1 101 2JCAN_ . 1 1 108 108 LYS CA C 13 1 . 1 1 109 109 LEU N N 15 1 -8.36 . . 0.50 . . 1 197 Lys Ca 1 198 Leu N . 16581 1 102 2JCAN_ . 1 1 109 109 LEU CA C 13 1 . 1 1 110 110 ASP N N 15 1 -9.24 . . 0.50 . . 1 198 Leu Ca 1 199 Asp N . 16581 1 103 2JCAN_ . 1 1 110 110 ASP CA C 13 1 . 1 1 111 111 LEU N N 15 1 -7.10 . . 0.50 . . 1 199 Asp Ca 1 200 Leu N . 16581 1 104 2JCAN_ . 1 1 111 111 LEU CA C 13 1 . 1 1 112 112 SER N N 15 1 -6.29 . . 0.50 . . 1 200 Leu Ca 1 201 Ser N . 16581 1 105 2JCAN_ . 1 1 113 113 SER CA C 13 1 . 1 1 114 114 LEU N N 15 1 -5.32 . . 0.50 . . 1 202 Ser Ca 1 203 Leu N . 16581 1 106 2JCAN_ . 1 1 114 114 LEU CA C 13 1 . 1 1 115 115 ALA N N 15 1 -7.69 . . 0.50 . . 1 203 Leu Ca 1 204 Ala N . 16581 1 107 2JCAN_ . 1 1 115 115 ALA CA C 13 1 . 1 1 116 116 TYR N N 15 1 -9.18 . . 0.50 . . 1 204 Ala Ca 1 205 Tyr N . 16581 1 108 2JCAN_ . 1 1 116 116 TYR CA C 13 1 . 1 1 117 117 SER N N 15 1 -6.19 . . 0.50 . . 1 205 Tyr Ca 1 206 Ser N . 16581 1 109 2JCAN_ . 1 1 117 117 SER CA C 13 1 . 1 1 118 118 GLY N N 15 1 -5.75 . . 0.50 . . 1 206 Ser Ca 1 207 Gly N . 16581 1 110 2JCAN_ . 1 1 118 118 GLY CA C 13 1 . 1 1 119 119 LYS N N 15 1 -7.74 . . 0.50 . . 1 207 Gly Ca 1 208 Lys N . 16581 1 111 2JCAN_ . 1 1 119 119 LYS CA C 13 1 . 1 1 120 120 ASP N N 15 1 -7.49 . . 0.50 . . 1 208 Lys Ca 1 209 Asp N . 16581 1 112 2JCAN_ . 1 1 120 120 ASP CA C 13 1 . 1 1 121 121 ALA N N 15 1 -7.10 . . 0.50 . . 1 209 Asp Ca 1 210 Ala N . 16581 1 stop_ save_ save_2JHNCa _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 2JHNCa _Coupling_constant_list.Entry_ID 16581 _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 900 _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 '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' . . . 16581 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 ASP H H 1 1 . 1 1 2 2 ASP CA C 13 1 -0.12 . . 0.50 . . 1 91 Asp HN 1 91 Asp Ca . 16581 2 2 2JHNCA . 1 1 3 3 GLU H H 1 1 . 1 1 3 3 GLU CA C 13 1 2.53 . . 0.50 . . 1 92 Glu HN 1 92 Glu Ca . 16581 2 3 2JHNCA . 1 1 4 4 THR H H 1 1 . 1 1 4 4 THR CA C 13 1 3.98 . . 0.50 . . 1 93 Thr HN 1 93 Thr Ca . 16581 2 4 2JHNCA . 1 1 5 5 THR H H 1 1 . 1 1 5 5 THR CA C 13 1 2.17 . . 0.50 . . 1 94 Thr HN 1 94 Thr Ca . 16581 2 5 2JHNCA . 1 1 6 6 TYR H H 1 1 . 1 1 6 6 TYR CA C 13 1 2.93 . . 0.50 . . 1 95 Tyr HN 1 95 Tyr Ca . 16581 2 6 2JHNCA . 1 1 7 7 GLU H H 1 1 . 1 1 7 7 GLU CA C 13 1 2.70 . . 0.50 . . 1 96 Glu HN 1 96 Glu Ca . 16581 2 7 2JHNCA . 1 1 8 8 ARG H H 1 1 . 1 1 8 8 ARG CA C 13 1 2.59 . . 0.50 . . 1 97 Arg HN 1 97 Arg Ca . 16581 2 8 2JHNCA . 1 1 9 9 LEU H H 1 1 . 1 1 9 9 LEU CA C 13 1 2.15 . . 0.50 . . 1 98 Leu HN 1 98 Leu Ca . 16581 2 9 2JHNCA . 1 1 10 10 ALA H H 1 1 . 1 1 10 10 ALA CA C 13 1 2.19 . . 0.50 . . 1 99 Ala HN 1 99 Ala Ca . 16581 2 10 2JHNCA . 1 1 11 11 GLU H H 1 1 . 1 1 11 11 GLU CA C 13 1 2.18 . . 0.50 . . 1 100 Glu HN 1 100 Glu Ca . 16581 2 11 2JHNCA . 1 1 12 12 GLU H H 1 1 . 1 1 12 12 GLU CA C 13 1 2.55 . . 0.50 . . 1 101 Glu HN 1 101 Glu Ca . 16581 2 12 2JHNCA . 1 1 13 13 THR H H 1 1 . 1 1 13 13 THR CA C 13 1 2.82 . . 0.50 . . 1 102 Thr HN 1 102 Thr Ca . 16581 2 13 2JHNCA . 1 1 14 14 LEU H H 1 1 . 1 1 14 14 LEU CA C 13 1 1.93 . . 0.50 . . 1 103 Leu HN 1 103 Leu Ca . 16581 2 14 2JHNCA . 1 1 15 15 ASP H H 1 1 . 1 1 15 15 ASP CA C 13 1 2.34 . . 0.50 . . 1 104 Asp HN 1 104 Asp Ca . 16581 2 15 2JHNCA . 1 1 16 16 SER H H 1 1 . 1 1 16 16 SER CA C 13 1 2.49 . . 0.50 . . 1 105 Ser HN 1 105 Ser Ca . 16581 2 16 2JHNCA . 1 1 17 17 LEU H H 1 1 . 1 1 17 17 LEU CA C 13 1 2.11 . . 0.50 . . 1 106 Leu HN 1 106 Leu Ca . 16581 2 17 2JHNCA . 1 1 18 18 ALA H H 1 1 . 1 1 18 18 ALA CA C 13 1 2.31 . . 0.50 . . 1 107 Ala HN 1 107 Ala Ca . 16581 2 18 2JHNCA . 1 1 19 19 GLU H H 1 1 . 1 1 19 19 GLU CA C 13 1 2.45 . . 0.50 . . 1 108 Glu HN 1 108 Glu Ca . 16581 2 19 2JHNCA . 1 1 20 20 PHE H H 1 1 . 1 1 20 20 PHE CA C 13 1 2.30 . . 0.50 . . 1 109 Phe HN 1 109 Phe Ca . 16581 2 20 2JHNCA . 1 1 21 21 PHE H H 1 1 . 1 1 21 21 PHE CA C 13 1 2.85 . . 0.50 . . 1 110 Phe HN 1 110 Phe Ca . 16581 2 21 2JHNCA . 1 1 22 22 GLU H H 1 1 . 1 1 22 22 GLU CA C 13 1 1.63 . . 0.50 . . 1 111 Glu HN 1 111 Glu Ca . 16581 2 22 2JHNCA . 1 1 23 23 ASP H H 1 1 . 1 1 23 23 ASP CA C 13 1 2.17 . . 0.50 . . 1 112 Asp HN 1 112 Asp Ca . 16581 2 23 2JHNCA . 1 1 24 24 LEU H H 1 1 . 1 1 24 24 LEU CA C 13 1 3.30 . . 0.50 . . 1 113 Leu HN 1 113 Leu Ca . 16581 2 24 2JHNCA . 1 1 25 25 ALA H H 1 1 . 1 1 25 25 ALA CA C 13 1 3.28 . . 0.50 . . 1 114 Ala HN 1 114 Ala Ca . 16581 2 25 2JHNCA . 1 1 26 26 ASP H H 1 1 . 1 1 26 26 ASP CA C 13 1 1.79 . . 0.50 . . 1 115 Asp HN 1 115 Asp Ca . 16581 2 26 2JHNCA . 1 1 27 27 LYS H H 1 1 . 1 1 27 27 LYS CA C 13 1 1.72 . . 0.50 . . 1 116 Lys HN 1 116 Lys Ca . 16581 2 27 2JHNCA . 1 1 29 29 TYR H H 1 1 . 1 1 29 29 TYR CA C 13 1 2.08 . . 0.50 . . 1 118 Tyr HN 1 118 Tyr Ca . 16581 2 28 2JHNCA . 1 1 30 30 THR H H 1 1 . 1 1 30 30 THR CA C 13 1 1.10 . . 0.50 . . 1 119 Thr HN 1 119 Thr Ca . 16581 2 29 2JHNCA . 1 1 31 31 PHE H H 1 1 . 1 1 31 31 PHE CA C 13 1 1.98 . . 0.50 . . 1 120 Phe HN 1 120 Phe Ca . 16581 2 30 2JHNCA . 1 1 32 32 GLU H H 1 1 . 1 1 32 32 GLU CA C 13 1 2.12 . . 0.50 . . 1 121 Glu HN 1 121 Glu Ca . 16581 2 31 2JHNCA . 1 1 33 33 ASP H H 1 1 . 1 1 33 33 ASP CA C 13 1 0.96 . . 0.50 . . 1 122 Asp HN 1 122 Asp Ca . 16581 2 32 2JHNCA . 1 1 34 34 TYR H H 1 1 . 1 1 34 34 TYR CA C 13 1 1.73 . . 0.50 . . 1 123 Tyr HN 1 123 Tyr Ca . 16581 2 33 2JHNCA . 1 1 35 35 ASP H H 1 1 . 1 1 35 35 ASP CA C 13 1 1.77 . . 0.50 . . 1 124 Asp HN 1 124 Asp Ca . 16581 2 34 2JHNCA . 1 1 36 36 VAL H H 1 1 . 1 1 36 36 VAL CA C 13 1 1.18 . . 0.50 . . 1 125 Val HN 1 125 Val Ca . 16581 2 35 2JHNCA . 1 1 37 37 SER H H 1 1 . 1 1 37 37 SER CA C 13 1 1.00 . . 0.50 . . 1 126 Ser HN 1 126 Ser Ca . 16581 2 36 2JHNCA . 1 1 38 38 PHE H H 1 1 . 1 1 38 38 PHE CA C 13 1 4.14 . . 0.50 . . 1 127 Phe HN 1 127 Phe Ca . 16581 2 37 2JHNCA . 1 1 39 39 GLY H H 1 1 . 1 1 39 39 GLY CA C 13 1 2.06 . . 0.50 . . 1 128 Gly HN 1 128 Gly Ca . 16581 2 38 2JHNCA . 1 1 40 40 SER H H 1 1 . 1 1 40 40 SER CA C 13 1 2.42 . . 0.50 . . 1 129 Ser HN 1 129 Ser Ca . 16581 2 39 2JHNCA . 1 1 41 41 GLY H H 1 1 . 1 1 41 41 GLY CA C 13 1 2.86 . . 0.50 . . 1 130 Gly HN 1 130 Gly Ca . 16581 2 40 2JHNCA . 1 1 42 42 VAL H H 1 1 . 1 1 42 42 VAL CA C 13 1 1.48 . . 0.50 . . 1 131 Val HN 1 131 Val Ca . 16581 2 41 2JHNCA . 1 1 43 43 LEU H H 1 1 . 1 1 43 43 LEU CA C 13 1 1.21 . . 0.50 . . 1 132 Leu HN 1 132 Leu Ca . 16581 2 42 2JHNCA . 1 1 44 44 THR H H 1 1 . 1 1 44 44 THR CA C 13 1 3.04 . . 0.50 . . 1 133 Thr HN 1 133 Thr Ca . 16581 2 43 2JHNCA . 1 1 45 45 VAL H H 1 1 . 1 1 45 45 VAL CA C 13 1 1.81 . . 0.50 . . 1 134 Val HN 1 134 Val Ca . 16581 2 44 2JHNCA . 1 1 46 46 LYS H H 1 1 . 1 1 46 46 LYS CA C 13 1 1.33 . . 0.50 . . 1 135 Lys HN 1 135 Lys Ca . 16581 2 45 2JHNCA . 1 1 47 47 LEU H H 1 1 . 1 1 47 47 LEU CA C 13 1 2.50 . . 0.50 . . 1 136 Leu HN 1 136 Leu Ca . 16581 2 46 2JHNCA . 1 1 48 48 GLY H H 1 1 . 1 1 48 48 GLY CA C 13 1 1.35 . . 0.50 . . 1 137 Gly HN 1 137 Gly Ca . 16581 2 47 2JHNCA . 1 1 49 49 GLY H H 1 1 . 1 1 49 49 GLY CA C 13 1 2.63 . . 0.50 . . 1 138 Gly HN 1 138 Gly Ca . 16581 2 48 2JHNCA . 1 1 51 51 LEU H H 1 1 . 1 1 51 51 LEU CA C 13 1 2.00 . . 0.50 . . 1 140 Leu HN 1 140 Leu Ca . 16581 2 49 2JHNCA . 1 1 52 52 GLY H H 1 1 . 1 1 52 52 GLY CA C 13 1 1.63 . . 0.50 . . 1 141 Gly HN 1 141 Gly Ca . 16581 2 50 2JHNCA . 1 1 53 53 THR H H 1 1 . 1 1 53 53 THR CA C 13 1 0.89 . . 0.50 . . 1 142 Thr HN 1 142 Thr Ca . 16581 2 51 2JHNCA . 1 1 54 54 TYR H H 1 1 . 1 1 54 54 TYR CA C 13 1 0.70 . . 0.50 . . 1 143 Tyr HN 1 143 Tyr Ca . 16581 2 52 2JHNCA . 1 1 55 55 VAL H H 1 1 . 1 1 55 55 VAL CA C 13 1 1.04 . . 0.50 . . 1 144 Val HN 1 144 Val Ca . 16581 2 53 2JHNCA . 1 1 56 56 ILE H H 1 1 . 1 1 56 56 ILE CA C 13 1 1.29 . . 0.50 . . 1 145 Ile HN 1 145 Ile Ca . 16581 2 54 2JHNCA . 1 1 57 57 ASN H H 1 1 . 1 1 57 57 ASN CA C 13 1 1.20 . . 0.50 . . 1 146 Asn HN 1 146 Asn Ca . 16581 2 55 2JHNCA . 1 1 58 58 LYS H H 1 1 . 1 1 58 58 LYS CA C 13 1 2.19 . . 0.50 . . 1 147 Lys HN 1 147 Lys Ca . 16581 2 56 2JHNCA . 1 1 59 59 GLN H H 1 1 . 1 1 59 59 GLN CA C 13 1 2.02 . . 0.50 . . 1 148 Gln HN 1 148 Gln Ca . 16581 2 57 2JHNCA . 1 1 62 62 ASN H H 1 1 . 1 1 62 62 ASN CA C 13 1 1.58 . . 0.50 . . 1 151 Asn HN 1 151 Asn Ca . 16581 2 58 2JHNCA . 1 1 63 63 LYS H H 1 1 . 1 1 63 63 LYS CA C 13 1 2.25 . . 0.50 . . 1 152 Lys HN 1 152 Lys Ca . 16581 2 59 2JHNCA . 1 1 64 64 GLN H H 1 1 . 1 1 64 64 GLN CA C 13 1 2.24 . . 0.50 . . 1 153 Gln HN 1 153 Gln Ca . 16581 2 60 2JHNCA . 1 1 65 65 ILE H H 1 1 . 1 1 65 65 ILE CA C 13 1 0.32 . . 0.50 . . 1 154 Ile HN 1 154 Ile Ca . 16581 2 61 2JHNCA . 1 1 66 66 TRP H H 1 1 . 1 1 66 66 TRP CA C 13 1 1.22 . . 0.50 . . 1 155 Trp HN 1 155 Trp Ca . 16581 2 62 2JHNCA . 1 1 67 67 LEU H H 1 1 . 1 1 67 67 LEU CA C 13 1 0.41 . . 0.50 . . 1 156 Leu HN 1 156 Leu Ca . 16581 2 63 2JHNCA . 1 1 68 68 SER H H 1 1 . 1 1 68 68 SER CA C 13 1 1.70 . . 0.50 . . 1 157 Ser HN 1 157 Ser Ca . 16581 2 64 2JHNCA . 1 1 69 69 SER H H 1 1 . 1 1 69 69 SER CA C 13 1 0.73 . . 0.50 . . 1 158 Ser HN 1 158 Ser Ca . 16581 2 65 2JHNCA . 1 1 71 71 SER H H 1 1 . 1 1 71 71 SER CA C 13 1 1.36 . . 0.50 . . 1 160 Ser HN 1 160 Ser Ca . 16581 2 66 2JHNCA . 1 1 72 72 SER H H 1 1 . 1 1 72 72 SER CA C 13 1 1.53 . . 0.50 . . 1 161 Ser HN 1 161 Ser Ca . 16581 2 67 2JHNCA . 1 1 73 73 GLY H H 1 1 . 1 1 73 73 GLY CA C 13 1 1.67 . . 0.50 . . 1 162 Gly HN 1 162 Gly Ca . 16581 2 68 2JHNCA . 1 1 75 75 LYS H H 1 1 . 1 1 75 75 LYS CA C 13 1 1.25 . . 0.50 . . 1 164 Lys HN 1 164 Lys Ca . 16581 2 69 2JHNCA . 1 1 76 76 ARG H H 1 1 . 1 1 76 76 ARG CA C 13 1 1.14 . . 0.50 . . 1 165 Arg HN 1 165 Arg Ca . 16581 2 70 2JHNCA . 1 1 77 77 TYR H H 1 1 . 1 1 77 77 TYR CA C 13 1 1.32 . . 0.50 . . 1 166 Tyr HN 1 166 Tyr Ca . 16581 2 71 2JHNCA . 1 1 78 78 ASP H H 1 1 . 1 1 78 78 ASP CA C 13 1 -0.87 . . 0.50 . . 1 167 Asp HN 1 167 Asp Ca . 16581 2 72 2JHNCA . 1 1 79 79 TRP H H 1 1 . 1 1 79 79 TRP CA C 13 1 1.91 . . 0.50 . . 1 168 Trp HN 1 168 Trp Ca . 16581 2 73 2JHNCA . 1 1 80 80 THR H H 1 1 . 1 1 80 80 THR CA C 13 1 2.39 . . 0.50 . . 1 169 Thr HN 1 169 Thr Ca . 16581 2 74 2JHNCA . 1 1 81 81 GLY H H 1 1 . 1 1 81 81 GLY CA C 13 1 6.44 . . 0.50 . . 1 170 Gly HN 1 170 Gly Ca . 16581 2 75 2JHNCA . 1 1 82 82 LYS H H 1 1 . 1 1 82 82 LYS CA C 13 1 0.76 . . 0.50 . . 1 171 Lys HN 1 171 Lys Ca . 16581 2 76 2JHNCA . 1 1 83 83 ASN H H 1 1 . 1 1 83 83 ASN CA C 13 1 1.13 . . 0.50 . . 1 172 Asn HN 1 172 Asn Ca . 16581 2 77 2JHNCA . 1 1 84 84 TRP H H 1 1 . 1 1 84 84 TRP CA C 13 1 1.15 . . 0.50 . . 1 173 Trp HN 1 173 Trp Ca . 16581 2 78 2JHNCA . 1 1 85 85 VAL H H 1 1 . 1 1 85 85 VAL CA C 13 1 1.52 . . 0.50 . . 1 174 Val HN 1 174 Val Ca . 16581 2 79 2JHNCA . 1 1 86 86 TYR H H 1 1 . 1 1 86 86 TYR CA C 13 1 2.93 . . 0.50 . . 1 175 Tyr HN 1 175 Tyr Ca . 16581 2 80 2JHNCA . 1 1 87 87 SER H H 1 1 . 1 1 87 87 SER CA C 13 1 2.64 . . 0.50 . . 1 176 Ser HN 1 176 Ser Ca . 16581 2 81 2JHNCA . 1 1 88 88 HIS H H 1 1 . 1 1 88 88 HIS CA C 13 1 2.68 . . 0.50 . . 1 177 His HN 1 177 His Ca . 16581 2 82 2JHNCA . 1 1 89 89 ASP H H 1 1 . 1 1 89 89 ASP CA C 13 1 1.44 . . 0.50 . . 1 178 Asp HN 1 178 Asp Ca . 16581 2 83 2JHNCA . 1 1 90 90 GLY H H 1 1 . 1 1 90 90 GLY CA C 13 1 1.81 . . 0.50 . . 1 179 Gly HN 1 179 Gly Ca . 16581 2 84 2JHNCA . 1 1 91 91 VAL H H 1 1 . 1 1 91 91 VAL CA C 13 1 1.57 . . 0.50 . . 1 180 Val HN 1 180 Val Ca . 16581 2 85 2JHNCA . 1 1 92 92 SER H H 1 1 . 1 1 92 92 SER CA C 13 1 1.93 . . 0.50 . . 1 181 Ser HN 1 181 Ser Ca . 16581 2 86 2JHNCA . 1 1 93 93 LEU H H 1 1 . 1 1 93 93 LEU CA C 13 1 3.13 . . 0.50 . . 1 182 Leu HN 1 182 Leu Ca . 16581 2 87 2JHNCA . 1 1 94 94 HIS H H 1 1 . 1 1 94 94 HIS CA C 13 1 1.94 . . 0.50 . . 1 183 His HN 1 183 His Ca . 16581 2 88 2JHNCA . 1 1 95 95 GLU H H 1 1 . 1 1 95 95 GLU CA C 13 1 2.01 . . 0.50 . . 1 184 Glu HN 1 184 Glu Ca . 16581 2 89 2JHNCA . 1 1 96 96 LEU H H 1 1 . 1 1 96 96 LEU CA C 13 1 2.13 . . 0.50 . . 1 185 Leu HN 1 185 Leu Ca . 16581 2 90 2JHNCA . 1 1 97 97 LEU H H 1 1 . 1 1 97 97 LEU CA C 13 1 2.47 . . 0.50 . . 1 186 Leu HN 1 186 Leu Ca . 16581 2 91 2JHNCA . 1 1 98 98 ALA H H 1 1 . 1 1 98 98 ALA CA C 13 1 2.64 . . 0.50 . . 1 187 Ala HN 1 187 Ala Ca . 16581 2 92 2JHNCA . 1 1 99 99 ALA H H 1 1 . 1 1 99 99 ALA CA C 13 1 2.42 . . 0.50 . . 1 188 Ala HN 1 188 Ala Ca . 16581 2 93 2JHNCA . 1 1 100 100 GLU H H 1 1 . 1 1 100 100 GLU CA C 13 1 2.64 . . 0.50 . . 1 189 Glu HN 1 189 Glu Ca . 16581 2 94 2JHNCA . 1 1 101 101 LEU H H 1 1 . 1 1 101 101 LEU CA C 13 1 2.37 . . 0.50 . . 1 190 Leu HN 1 190 Leu Ca . 16581 2 95 2JHNCA . 1 1 103 103 LYS H H 1 1 . 1 1 103 103 LYS CA C 13 1 2.45 . . 0.50 . . 1 192 Lys HN 1 192 Lys Ca . 16581 2 96 2JHNCA . 1 1 104 104 ALA H H 1 1 . 1 1 104 104 ALA CA C 13 1 2.40 . . 0.50 . . 1 193 Ala HN 1 193 Ala Ca . 16581 2 97 2JHNCA . 1 1 105 105 LEU H H 1 1 . 1 1 105 105 LEU CA C 13 1 1.60 . . 0.50 . . 1 194 Leu HN 1 194 Leu Ca . 16581 2 98 2JHNCA . 1 1 106 106 LYS H H 1 1 . 1 1 106 106 LYS CA C 13 1 1.84 . . 0.50 . . 1 195 Lys HN 1 195 Lys Ca . 16581 2 99 2JHNCA . 1 1 107 107 THR H H 1 1 . 1 1 107 107 THR CA C 13 1 1.65 . . 0.50 . . 1 196 Thr HN 1 196 Thr Ca . 16581 2 100 2JHNCA . 1 1 108 108 LYS H H 1 1 . 1 1 108 108 LYS CA C 13 1 2.28 . . 0.50 . . 1 197 Lys HN 1 197 Lys Ca . 16581 2 101 2JHNCA . 1 1 109 109 LEU H H 1 1 . 1 1 109 109 LEU CA C 13 1 1.25 . . 0.50 . . 1 198 Leu HN 1 198 Leu Ca . 16581 2 102 2JHNCA . 1 1 110 110 ASP H H 1 1 . 1 1 110 110 ASP CA C 13 1 1.37 . . 0.50 . . 1 199 Asp HN 1 199 Asp Ca . 16581 2 103 2JHNCA . 1 1 112 112 SER H H 1 1 . 1 1 112 112 SER CA C 13 1 2.74 . . 0.50 . . 1 201 Ser HN 1 201 Ser Ca . 16581 2 104 2JHNCA . 1 1 114 114 LEU H H 1 1 . 1 1 114 114 LEU CA C 13 1 2.30 . . 0.50 . . 1 203 Leu HN 1 203 Leu Ca . 16581 2 105 2JHNCA . 1 1 115 115 ALA H H 1 1 . 1 1 115 115 ALA CA C 13 1 2.33 . . 0.50 . . 1 204 Ala HN 1 204 Ala Ca . 16581 2 106 2JHNCA . 1 1 116 116 TYR H H 1 1 . 1 1 116 116 TYR CA C 13 1 0.57 . . 0.50 . . 1 205 Tyr HN 1 205 Tyr Ca . 16581 2 107 2JHNCA . 1 1 117 117 SER H H 1 1 . 1 1 117 117 SER CA C 13 1 3.79 . . 0.50 . . 1 206 Ser HN 1 206 Ser Ca . 16581 2 108 2JHNCA . 1 1 118 118 GLY H H 1 1 . 1 1 118 118 GLY CA C 13 1 2.31 . . 0.50 . . 1 207 Gly HN 1 207 Gly Ca . 16581 2 109 2JHNCA . 1 1 119 119 LYS H H 1 1 . 1 1 119 119 LYS CA C 13 1 2.41 . . 0.50 . . 1 208 Lys HN 1 208 Lys Ca . 16581 2 110 2JHNCA . 1 1 120 120 ASP H H 1 1 . 1 1 120 120 ASP CA C 13 1 2.44 . . 0.50 . . 1 209 Asp HN 1 209 Asp Ca . 16581 2 111 2JHNCA . 1 1 121 121 ALA H H 1 1 . 1 1 121 121 ALA CA C 13 1 1.69 . . 0.50 . . 1 210 Ala HN 1 210 Ala Ca . 16581 2 stop_ save_