data_19850 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR-based docking model of GrxS14-BolA2 apo-heterodimer from Arabidopsis thaliana ; _BMRB_accession_number 19850 _BMRB_flat_file_name bmr19850.str _Entry_type original _Submission_date 2014-03-13 _Accession_date 2014-03-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 RORET THOMAS . . 2 TSAN PASCALE . . 3 COUTURIER JEREMY . . 4 ROUHIER NICOLAS . . 5 DIDIERJEAN CLAUDE . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 356 "15N chemical shifts" 356 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-29 update BMRB 'update entry citation' 2014-07-21 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19849 'Reduced BolA2 from Arabidopsis thaliana' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and Spectroscopic Insights into BolA-Glutaredoxin Complexes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25012657 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Roret Thomas . . 2 Tsan Pascale . . 3 Couturier Jeremy . . 4 Zhang Bo . . 5 Johnson Michael K. . 6 Rouhier Nicolas . . 7 Didierjean Claude . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 35 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 24588 _Page_last 24598 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GrxS14-BolA2 apo-heterodimer from Arabidopsis thaliana' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GrxS14 $GrxS14 BolA2 $BolA2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GrxS14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GrxS14 _Molecular_mass 12196.089 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; SALTPQLKDTLEKLVNSEKV VLFMKGTRDFPMCGFSNTVV QILKNLNVPFEDVNILENEM LRQGLKEYSNWPTFPQLYIG GEFFGGCDITLEAFKTGELQ EEVEKAMCS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 65 SER 2 66 ALA 3 67 LEU 4 68 THR 5 69 PRO 6 70 GLN 7 71 LEU 8 72 LYS 9 73 ASP 10 74 THR 11 75 LEU 12 76 GLU 13 77 LYS 14 78 LEU 15 79 VAL 16 80 ASN 17 81 SER 18 82 GLU 19 83 LYS 20 84 VAL 21 85 VAL 22 86 LEU 23 87 PHE 24 88 MET 25 89 LYS 26 90 GLY 27 91 THR 28 92 ARG 29 93 ASP 30 94 PHE 31 95 PRO 32 96 MET 33 97 CYS 34 98 GLY 35 99 PHE 36 100 SER 37 101 ASN 38 102 THR 39 103 VAL 40 104 VAL 41 105 GLN 42 106 ILE 43 107 LEU 44 108 LYS 45 109 ASN 46 110 LEU 47 111 ASN 48 112 VAL 49 113 PRO 50 114 PHE 51 115 GLU 52 116 ASP 53 117 VAL 54 118 ASN 55 119 ILE 56 120 LEU 57 121 GLU 58 122 ASN 59 123 GLU 60 124 MET 61 125 LEU 62 126 ARG 63 127 GLN 64 128 GLY 65 129 LEU 66 130 LYS 67 131 GLU 68 132 TYR 69 133 SER 70 134 ASN 71 135 TRP 72 136 PRO 73 137 THR 74 138 PHE 75 139 PRO 76 140 GLN 77 141 LEU 78 142 TYR 79 143 ILE 80 144 GLY 81 145 GLY 82 146 GLU 83 147 PHE 84 148 PHE 85 149 GLY 86 150 GLY 87 151 CYS 88 152 ASP 89 153 ILE 90 154 THR 91 155 LEU 92 156 GLU 93 157 ALA 94 158 PHE 95 159 LYS 96 160 THR 97 161 GLY 98 162 GLU 99 163 LEU 100 164 GLN 101 165 GLU 102 166 GLU 103 167 VAL 104 168 GLU 105 169 LYS 106 170 ALA 107 171 MET 108 172 CYS 109 173 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MMA "Nmr-based Docking Model Of Grxs14-bola2 Apo-heterodimer From Arabidopsis Thaliana" 98.17 107 100.00 100.00 5.24e-71 PDB 3IPZ "Crystal Structure Of Arabidopsis Monothiol Glutaredoxin Atgr" 100.00 109 100.00 100.00 1.20e-72 EMBL CAB41094 "putative protein [Arabidopsis thaliana]" 100.00 173 100.00 100.00 1.52e-73 GB AAK60300 "AT3g54900/F28P10_120 [Arabidopsis thaliana]" 100.00 173 100.00 100.00 1.52e-73 GB AAL77721 "AT3g54900/F28P10_120 [Arabidopsis thaliana]" 100.00 173 100.00 100.00 1.52e-73 GB AAO19647 "CAXIP1 protein [Arabidopsis thaliana]" 100.00 173 100.00 100.00 2.30e-73 GB AEE79309 "CAX interacting protein 1 [Arabidopsis thaliana]" 100.00 173 100.00 100.00 1.52e-73 GB EFH54264 "hypothetical protein ARALYDRAFT_906905 [Arabidopsis lyrata subsp. lyrata]" 100.00 171 99.08 100.00 8.06e-73 REF NP_191050 "CAX interacting protein 1 [Arabidopsis thaliana]" 100.00 173 100.00 100.00 1.52e-73 REF XP_002878005 "hypothetical protein ARALYDRAFT_906905 [Arabidopsis lyrata subsp. lyrata]" 100.00 171 99.08 100.00 8.06e-73 REF XP_002883576 "hypothetical protein ARALYDRAFT_899116 [Arabidopsis lyrata subsp. lyrata]" 64.22 133 98.57 100.00 1.59e-40 REF XP_002893837 "hypothetical protein ARALYDRAFT_336548 [Arabidopsis lyrata subsp. lyrata]" 64.22 112 97.14 100.00 6.15e-40 SP Q84Y95 "RecName: Full=Monothiol glutaredoxin-S14, chloroplastic; Short=AtGRXcp; Short=AtGrxS14; AltName: Full=CAX-interacting protein 1" 100.00 173 100.00 100.00 1.52e-73 stop_ save_ save_BolA2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BolA2 _Molecular_mass 9042.453 _Mol_thiol_state . _Details . _Residue_count 80 _Mol_residue_sequence ; VTKEQVEASLTSKLKPIHLE VIDISGGCGSSFEVEVVSEQ FEGKRLLERHRMVNAALEEE MKEIHALSIKKAQTPQQWKP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 VAL 2 3 THR 3 4 LYS 4 5 GLU 5 6 GLN 6 7 VAL 7 8 GLU 8 9 ALA 9 10 SER 10 11 LEU 11 12 THR 12 13 SER 13 14 LYS 14 15 LEU 15 16 LYS 16 17 PRO 17 18 ILE 18 19 HIS 19 20 LEU 20 21 GLU 21 22 VAL 22 23 ILE 23 24 ASP 24 25 ILE 25 26 SER 26 27 GLY 27 28 GLY 28 29 CYS 29 30 GLY 30 31 SER 31 32 SER 32 33 PHE 33 34 GLU 34 35 VAL 35 36 GLU 36 37 VAL 37 38 VAL 38 39 SER 39 40 GLU 40 41 GLN 41 42 PHE 42 43 GLU 43 44 GLY 44 45 LYS 45 46 ARG 46 47 LEU 47 48 LEU 48 49 GLU 49 50 ARG 50 51 HIS 51 52 ARG 52 53 MET 53 54 VAL 54 55 ASN 55 56 ALA 56 57 ALA 57 58 LEU 58 59 GLU 59 60 GLU 60 61 GLU 61 62 MET 62 63 LYS 63 64 GLU 64 65 ILE 65 66 HIS 66 67 ALA 67 68 LEU 68 69 SER 69 70 ILE 70 71 LYS 71 72 LYS 72 73 ALA 73 74 GLN 74 75 THR 75 76 PRO 76 77 GLN 77 78 GLN 78 79 TRP 79 80 LYS 80 81 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19849 BolA2 100.00 93 100.00 100.00 1.94e-49 PDB 2MM9 "Solution Structure Of Reduced Bola2 From Arabidopsis Thaliana" 100.00 93 100.00 100.00 1.94e-49 PDB 2MMA "Nmr-based Docking Model Of Grxs14-bola2 Apo-heterodimer From Arabidopsis Thaliana" 100.00 80 100.00 100.00 4.25e-49 DBJ BAB09404 "unnamed protein product [Arabidopsis thaliana]" 100.00 93 100.00 100.00 1.94e-49 DBJ BAF00125 "hypothetical protein [Arabidopsis thaliana]" 100.00 93 100.00 100.00 1.94e-49 EMBL CDX69884 "BnaA10g22330D [Brassica napus]" 100.00 92 98.75 98.75 1.70e-48 EMBL CDY21608 "BnaC09g46840D [Brassica napus]" 100.00 92 98.75 98.75 1.34e-48 GB AAM65194 "unknown [Arabidopsis thaliana]" 100.00 93 100.00 100.00 1.94e-49 GB AAO24583 "At5g09830 [Arabidopsis thaliana]" 100.00 93 100.00 100.00 1.94e-49 GB AED91453 "BolA-like family protein [Arabidopsis thaliana]" 100.00 93 100.00 100.00 1.94e-49 GB EFH49685 "hypothetical protein ARALYDRAFT_487805 [Arabidopsis lyrata subsp. lyrata]" 100.00 93 97.50 100.00 7.57e-49 GB KFK25275 "hypothetical protein AALP_AA8G090900 [Arabis alpina]" 100.00 94 98.75 100.00 2.83e-49 REF NP_568217 "protein BolA2 [Arabidopsis thaliana]" 100.00 93 100.00 100.00 1.94e-49 REF XP_002873426 "hypothetical protein ARALYDRAFT_487805 [Arabidopsis lyrata subsp. lyrata]" 100.00 93 97.50 100.00 7.57e-49 REF XP_009122117 "PREDICTED: uncharacterized bolA-like protein C8C9.11 [Brassica rapa]" 100.00 92 97.50 98.75 4.78e-48 REF XP_010491626 "PREDICTED: uncharacterized bolA-like protein C8C9.11 [Camelina sativa]" 100.00 92 97.50 100.00 9.55e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GrxS14 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana $BolA2 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $GrxS14 'recombinant technology' . Escherichia coli . pET15b $BolA2 'recombinant technology' . Escherichia coli . pET3d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $BolA2 0.12 mM . . '[U-100% 15N]' $GrxS14 . mM 0.012 0.24 'natural abundance' 'phosphate buffer' 50 mM . . 'natural abundance' azide 0.02 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GrxS14 0.12 mM . . '[U-100% 15N]' $BolA2 . mM 0.012 0.24 'natural abundance' 'phosphate buffer' 50 mM . . 'natural abundance' azide 0.02 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GrxS14 0.12 mM '[U-100% 15N]' 'phosphate buffer' 50 mM 'natural abundance' azide 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BolA2 0.12 mM '[U-100% 15N]' 'phosphate buffer' 50 mM 'natural abundance' azide 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_GRAMM-X_Protein-Protein_Docking_Web_Server _Saveframe_category software _Name GRAMM-X_Protein-Protein_Docking_Web_Server _Version 1.2.0 loop_ _Vendor _Address _Electronic_address 'Tovchigrechko A' . atovtchi@jcvi.org stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_YASARA_Energy_Minimization_Server _Saveframe_category software _Name YASARA_Energy_Minimization_Server _Version . loop_ _Vendor _Address _Electronic_address KRIEGER . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 50 mM phosphate buffer pH7 0.02% azide ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_GRXS14_assigned_chem_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GrxS14 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 65 1 SER H H 7.98 . . 2 65 1 SER N N 122.17 . . 3 66 2 ALA H H 8.98 . . 4 66 2 ALA N N 120.11 . . 5 67 3 LEU H H 7.75 . . 6 67 3 LEU N N 117.68 . . 7 68 4 THR H H 7.7 . . 8 68 4 THR N N 117.91 . . 9 71 7 LEU H H 7.93 . . 10 71 7 LEU N N 121.29 . . 11 72 8 LYS H H 8.67 . . 12 72 8 LYS N N 120.01 . . 13 73 9 ASP H H 7.81 . . 14 73 9 ASP N N 115.45 . . 15 74 10 THR H H 7.85 . . 16 74 10 THR N N 120.55 . . 17 75 11 LEU H H 8.39 . . 18 75 11 LEU N N 121.93 . . 19 76 12 GLU H H 8.42 . . 20 76 12 GLU N N 119.26 . . 21 77 13 LYS H H 8.55 . . 22 77 13 LYS N N 118.64 . . 23 78 14 LEU H H 8.05 . . 24 78 14 LEU N N 121.4 . . 25 79 15 VAL H H 8.63 . . 26 79 15 VAL N N 113.18 . . 27 80 16 ASN H H 7.13 . . 28 80 16 ASN N N 114.49 . . 29 81 17 SER H H 7.58 . . 30 81 17 SER N N 116.67 . . 31 82 18 GLU H H 7.06 . . 32 82 18 GLU N N 118.44 . . 33 83 19 LYS H H 8.51 . . 34 83 19 LYS N N 122.21 . . 35 84 20 VAL H H 8.55 . . 36 84 20 VAL N N 118.64 . . 37 85 21 VAL H H 8.87 . . 38 85 21 VAL N N 126.95 . . 39 86 22 LEU H H 9.05 . . 40 86 22 LEU N N 128.27 . . 41 87 23 PHE H H 9.2 . . 42 87 23 PHE N N 126.34 . . 43 88 24 MET H H 9.53 . . 44 88 24 MET N N 120.92 . . 45 89 25 LYS H H 8.26 . . 46 89 25 LYS N N 118.35 . . 47 90 26 GLY H H 7.95 . . 48 90 26 GLY N N 116.4 . . 49 91 27 THR H H 7.06 . . 50 91 27 THR N N 107.57 . . 51 92 28 ARG H H 8.6 . . 52 92 28 ARG N N 117.1 . . 53 93 29 ASP H H 7.64 . . 54 93 29 ASP N N 115.19 . . 55 94 30 PHE H H 7.41 . . 56 94 30 PHE N N 119.05 . . 57 96 32 MET H H 8.57 . . 58 96 32 MET N N 120.11 . . 59 97 33 CYS H H 7.32 . . 60 97 33 CYS N N 117.9 . . 61 99 35 PHE H H 6.79 . . 62 99 35 PHE N N 116.4 . . 63 100 36 SER H H 8.98 . . 64 100 36 SER N N 120.11 . . 65 101 37 ASN H H 8.55 . . 66 101 37 ASN N N 118.64 . . 67 102 38 THR H H 8.24 . . 68 102 38 THR N N 115.54 . . 69 103 39 VAL H H 7.32 . . 70 103 39 VAL N N 117.9 . . 71 104 40 VAL H H 8.03 . . 72 104 40 VAL N N 119.62 . . 73 105 41 GLN H H 8.09 . . 74 105 41 GLN N N 116.45 . . 75 106 42 ILE H H 7.67 . . 76 106 42 ILE N N 121.09 . . 77 107 43 LEU H H 7.53 . . 78 107 43 LEU N N 117.76 . . 79 108 44 LYS H H 8.55 . . 80 108 44 LYS N N 118.64 . . 81 109 45 ASN H H 8.01 . . 82 109 45 ASN N N 119.6 . . 83 110 46 LEU H H 7.58 . . 84 110 46 LEU N N 118.98 . . 85 111 47 ASN H H 7.88 . . 86 111 47 ASN N N 115.39 . . 87 112 48 VAL H H 7.34 . . 88 112 48 VAL N N 114.46 . . 89 114 50 PHE H H 7.99 . . 90 114 50 PHE N N 115.98 . . 91 115 51 GLU H H 7.75 . . 92 115 51 GLU N N 122.8 . . 93 116 52 ASP H H 9.02 . . 94 116 52 ASP N N 123.17 . . 95 117 53 VAL H H 8.74 . . 96 117 53 VAL N N 123.71 . . 97 118 54 ASN H H 8.56 . . 98 118 54 ASN N N 125.27 . . 99 119 55 ILE H H 8.98 . . 100 119 55 ILE N N 120.11 . . 101 120 56 LEU H H 8 . . 102 120 56 LEU N N 118.22 . . 103 121 57 GLU H H 7.19 . . 104 121 57 GLU N N 113.58 . . 105 122 58 ASN H H 7.74 . . 106 122 58 ASN N N 113.29 . . 107 123 59 GLU H H 8.14 . . 108 123 59 GLU N N 114.27 . . 109 124 60 MET H H 8.18 . . 110 124 60 MET N N 119.97 . . 111 125 61 LEU H H 7.5 . . 112 125 61 LEU N N 119.63 . . 113 126 62 ARG H H 7.88 . . 114 126 62 ARG N N 118 . . 115 127 63 GLN H H 7.69 . . 116 127 63 GLN N N 112.31 . . 117 128 64 GLY H H 8.38 . . 118 128 64 GLY N N 107.1 . . 119 129 65 LEU H H 8.66 . . 120 129 65 LEU N N 122.44 . . 121 130 66 LYS H H 7.3 . . 122 130 66 LYS N N 118.25 . . 123 131 67 GLU H H 6.93 . . 124 131 67 GLU N N 116.63 . . 125 132 68 TYR H H 8.91 . . 126 132 68 TYR N N 121.85 . . 127 133 69 SER H H 8.57 . . 128 133 69 SER N N 110.99 . . 129 134 70 ASN H H 6.65 . . 130 134 70 ASN N N 111.58 . . 131 135 71 TRP H H 9.65 . . 132 135 71 TRP N N 127.97 . . 133 137 73 THR H H 6.17 . . 134 137 73 THR N N 106.55 . . 135 140 76 GLN H H 9.3 . . 136 140 76 GLN N N 117.53 . . 137 141 77 LEU H H 8.42 . . 138 141 77 LEU N N 126.29 . . 139 142 78 TYR H H 9.79 . . 140 142 78 TYR N N 130.14 . . 141 143 79 ILE H H 8.55 . . 142 143 79 ILE N N 118.64 . . 143 144 80 GLY H H 10.17 . . 144 144 80 GLY N N 118.37 . . 145 145 81 GLY H H 9.54 . . 146 145 81 GLY N N 106.42 . . 147 146 82 GLU H H 7.89 . . 148 146 82 GLU N N 118.35 . . 149 147 83 PHE H H 9.04 . . 150 147 83 PHE N N 126.28 . . 151 148 84 PHE H H 9.02 . . 152 148 84 PHE N N 131.85 . . 153 149 85 GLY H H 8.5 . . 154 149 85 GLY N N 110.7 . . 155 150 86 GLY H H 8.4 . . 156 150 86 GLY N N 110.25 . . 157 151 87 CYS H H 8.29 . . 158 151 87 CYS N N 110.39 . . 159 152 88 ASP H H 7.78 . . 160 152 88 ASP N N 116.73 . . 161 153 89 ILE H H 8.34 . . 162 153 89 ILE N N 119.81 . . 163 154 90 THR H H 7.68 . . 164 154 90 THR N N 118.83 . . 165 155 91 LEU H H 8.52 . . 166 155 91 LEU N N 121.77 . . 167 156 92 GLU H H 7.68 . . 168 156 92 GLU N N 118.83 . . 169 157 93 ALA H H 8.38 . . 170 157 93 ALA N N 122.34 . . 171 158 94 PHE H H 8.51 . . 172 158 94 PHE N N 122.21 . . 173 159 95 LYS H H 7.69 . . 174 159 95 LYS N N 120.09 . . 175 160 96 THR H H 8.09 . . 176 160 96 THR N N 106.98 . . 177 161 97 GLY H H 7.33 . . 178 161 97 GLY N N 109.4 . . 179 162 98 GLU H H 8.19 . . 180 162 98 GLU N N 123.47 . . 181 163 99 LEU H H 8.01 . . 182 163 99 LEU N N 120.2 . . 183 164 100 GLN H H 9.56 . . 184 164 100 GLN N N 119.21 . . 185 165 101 GLU H H 7.35 . . 186 165 101 GLU N N 116.92 . . 187 166 102 GLU H H 7.95 . . 188 166 102 GLU N N 119.99 . . 189 167 103 VAL H H 8.51 . . 190 167 103 VAL N N 118.92 . . 191 168 104 GLU H H 7.6 . . 192 168 104 GLU N N 118.37 . . 193 169 105 LYS H H 7.77 . . 194 169 105 LYS N N 118.65 . . 195 170 106 ALA H H 7.07 . . 196 170 106 ALA N N 121.09 . . 197 171 107 MET H H 8.14 . . 198 171 107 MET N N 114.27 . . 199 172 108 CYS H H 7.78 . . 200 172 108 CYS N N 116.73 . . 201 173 109 SER H H 7.58 . . 202 173 109 SER N N 122.9 . . stop_ save_ save_GRXS14-BOLA2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GrxS14 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 65 1 SER H H 7.98 . . 2 65 1 SER N N 122.26 . . 3 66 2 ALA H H 8.98 . . 4 66 2 ALA N N 120.13 . . 5 67 3 LEU H H 7.72 . . 6 67 3 LEU N N 117.71 . . 7 68 4 THR H H 7.72 . . 8 68 4 THR N N 117.71 . . 9 71 7 LEU H H 7.95 . . 10 71 7 LEU N N 121.36 . . 11 72 8 LYS H H 8.65 . . 12 72 8 LYS N N 119.99 . . 13 73 9 ASP H H 7.82 . . 14 73 9 ASP N N 115.48 . . 15 74 10 THR H H 7.88 . . 16 74 10 THR N N 120.7 . . 17 75 11 LEU H H 8.4 . . 18 75 11 LEU N N 121.9 . . 19 76 12 GLU H H 8.4 . . 20 76 12 GLU N N 119.29 . . 21 77 13 LYS H H 8.54 . . 22 77 13 LYS N N 118.74 . . 23 78 14 LEU H H 8.05 . . 24 78 14 LEU N N 121.26 . . 25 79 15 VAL H H 8.62 . . 26 79 15 VAL N N 112.75 . . 27 80 16 ASN H H 7.1 . . 28 80 16 ASN N N 114.5 . . 29 81 17 SER H H 7.59 . . 30 81 17 SER N N 116.6 . . 31 82 18 GLU H H 7.04 . . 32 82 18 GLU N N 118.56 . . 33 83 19 LYS H H 8.45 . . 34 83 19 LYS N N 121.93 . . 35 84 20 VAL H H 8.54 . . 36 84 20 VAL N N 118.74 . . 37 85 21 VAL H H 8.82 . . 38 85 21 VAL N N 127.01 . . 39 86 22 LEU H H 9.05 . . 40 86 22 LEU N N 128.39 . . 41 87 23 PHE H H 9.16 . . 42 87 23 PHE N N 126.39 . . 43 88 24 MET H H 9.51 . . 44 88 24 MET N N 120.98 . . 45 89 25 LYS H H 8.26 . . 46 89 25 LYS N N 118.35 . . 47 90 26 GLY H H 7.94 . . 48 90 26 GLY N N 116.39 . . 49 91 27 THR H H 7.07 . . 50 91 27 THR N N 107.54 . . 51 92 28 ARG H H 8.61 . . 52 92 28 ARG N N 117.18 . . 53 93 29 ASP H H 7.63 . . 54 93 29 ASP N N 115.16 . . 55 94 30 PHE H H 7.41 . . 56 94 30 PHE N N 118.94 . . 57 96 32 MET H H 8.57 . . 58 96 32 MET N N 120.11 . . 59 97 33 CYS H H 7.31 . . 60 97 33 CYS N N 117.77 . . 61 99 35 PHE H H 6.78 . . 62 99 35 PHE N N 116.36 . . 63 100 36 SER H H 8.98 . . 64 100 36 SER N N 120.13 . . 65 101 37 ASN H H 8.54 . . 66 101 37 ASN N N 118.74 . . 67 102 38 THR H H 8.24 . . 68 102 38 THR N N 115.69 . . 69 103 39 VAL H H 7.31 . . 70 103 39 VAL N N 117.77 . . 71 104 40 VAL H H 8.04 . . 72 104 40 VAL N N 119.67 . . 73 105 41 GLN H H 8.13 . . 74 105 41 GLN N N 116.23 . . 75 106 42 ILE H H 7.66 . . 76 106 42 ILE N N 121.05 . . 77 107 43 LEU H H 7.53 . . 78 107 43 LEU N N 117.76 . . 79 108 44 LYS H H 8.54 . . 80 108 44 LYS N N 118.74 . . 81 109 45 ASN H H 8 . . 82 109 45 ASN N N 119.54 . . 83 110 46 LEU H H 7.62 . . 84 110 46 LEU N N 118.74 . . 85 111 47 ASN H H 7.89 . . 86 111 47 ASN N N 115.55 . . 87 112 48 VAL H H 7.36 . . 88 112 48 VAL N N 114.89 . . 89 114 50 PHE H H 7.97 . . 90 114 50 PHE N N 115.77 . . 91 115 51 GLU H H 7.77 . . 92 115 51 GLU N N 122.81 . . 93 116 52 ASP H H 9.05 . . 94 116 52 ASP N N 123.23 . . 95 117 53 VAL H H 8.75 . . 96 117 53 VAL N N 123.76 . . 97 118 54 ASN H H 8.58 . . 98 118 54 ASN N N 125.28 . . 99 119 55 ILE H H 8.98 . . 100 119 55 ILE N N 120.13 . . 101 120 56 LEU H H 8.02 . . 102 120 56 LEU N N 118.29 . . 103 121 57 GLU H H 7.18 . . 104 121 57 GLU N N 113.56 . . 105 122 58 ASN H H 7.75 . . 106 122 58 ASN N N 113.33 . . 107 123 59 GLU H H 8.17 . . 108 123 59 GLU N N 114.27 . . 109 124 60 MET H H 8.2 . . 110 124 60 MET N N 119.96 . . 111 125 61 LEU H H 7.51 . . 112 125 61 LEU N N 119.48 . . 113 126 62 ARG H H 7.88 . . 114 126 62 ARG N N 118.06 . . 115 127 63 GLN H H 7.69 . . 116 127 63 GLN N N 112.27 . . 117 128 64 GLY H H 8.4 . . 118 128 64 GLY N N 107.09 . . 119 129 65 LEU H H 8.67 . . 120 129 65 LEU N N 122.52 . . 121 130 66 LYS H H 7.31 . . 122 130 66 LYS N N 117.77 . . 123 131 67 GLU H H 6.88 . . 124 131 67 GLU N N 116.49 . . 125 132 68 TYR H H 9.05 . . 126 132 68 TYR N N 122.37 . . 127 133 69 SER H H 8.63 . . 128 133 69 SER N N 111.19 . . 129 134 70 ASN H H 6.66 . . 130 134 70 ASN N N 111.66 . . 131 135 71 TRP H H 9.7 . . 132 135 71 TRP N N 128.06 . . 133 137 73 THR H H 6.3 . . 134 137 73 THR N N 106.58 . . 135 140 76 GLN H H 9.36 . . 136 140 76 GLN N N 117.96 . . 137 141 77 LEU H H 8.43 . . 138 141 77 LEU N N 126.34 . . 139 142 78 TYR H H 9.79 . . 140 142 78 TYR N N 130.14 . . 141 143 79 ILE H H 8.51 . . 142 143 79 ILE N N 118.5 . . 143 144 80 GLY H H 10.17 . . 144 144 80 GLY N N 118.47 . . 145 145 81 GLY H H 9.5 . . 146 145 81 GLY N N 106.38 . . 147 146 82 GLU H H 7.88 . . 148 146 82 GLU N N 118.06 . . 149 147 83 PHE H H 8.97 . . 150 147 83 PHE N N 127.14 . . 151 148 84 PHE H H 8.98 . . 152 148 84 PHE N N 130.62 . . 153 149 85 GLY H H 8.5 . . 154 149 85 GLY N N 110.71 . . 155 150 86 GLY H H 8.42 . . 156 150 86 GLY N N 110.33 . . 157 151 87 CYS H H 8.3 . . 158 151 87 CYS N N 110.42 . . 159 152 88 ASP H H 7.78 . . 160 152 88 ASP N N 116.74 . . 161 153 89 ILE H H 8.4 . . 162 153 89 ILE N N 119.29 . . 163 154 90 THR H H 7.69 . . 164 154 90 THR N N 118.86 . . 165 155 91 LEU H H 8.49 . . 166 155 91 LEU N N 121.28 . . 167 156 92 GLU H H 7.68 . . 168 156 92 GLU N N 119.33 . . 169 157 93 ALA H H 8.4 . . 170 157 93 ALA N N 121.9 . . 171 158 94 PHE H H 8.45 . . 172 158 94 PHE N N 121.93 . . 173 159 95 LYS H H 7.69 . . 174 159 95 LYS N N 120.6 . . 175 160 96 THR H H 8.13 . . 176 160 96 THR N N 106.9 . . 177 161 97 GLY H H 7.39 . . 178 161 97 GLY N N 109.55 . . 179 162 98 GLU H H 8.24 . . 180 162 98 GLU N N 123.75 . . 181 163 99 LEU H H 8.14 . . 182 163 99 LEU N N 120.34 . . 183 164 100 GLN H H 9.51 . . 184 164 100 GLN N N 120.98 . . 185 165 101 GLU H H 7.27 . . 186 165 101 GLU N N 116.33 . . 187 166 102 GLU H H 7.98 . . 188 166 102 GLU N N 119.71 . . 189 167 103 VAL H H 8.54 . . 190 167 103 VAL N N 118.74 . . 191 168 104 GLU H H 7.62 . . 192 168 104 GLU N N 118.74 . . 193 169 105 LYS H H 7.77 . . 194 169 105 LYS N N 118.65 . . 195 170 106 ALA H H 7.07 . . 196 170 106 ALA N N 121.09 . . 197 171 107 MET H H 8.17 . . 198 171 107 MET N N 114.27 . . 199 172 108 CYS H H 7.78 . . 200 172 108 CYS N N 116.74 . . 201 173 109 SER H H 7.57 . . 202 173 109 SER N N 122.89 . . stop_ save_ save_BOLA2_assigned_chem_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BolA2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 1 VAL H H 8.67 . . 2 2 1 VAL N N 120.45 . . 3 3 2 THR H H 7.68 . . 4 3 2 THR N N 113.40 . . 5 4 3 LYS H H 9.10 . . 6 4 3 LYS N N 121.99 . . 7 5 4 GLU H H 8.78 . . 8 5 4 GLU N N 117.64 . . 9 6 5 GLN H H 7.81 . . 10 6 5 GLN N N 122.08 . . 11 7 6 VAL H H 7.38 . . 12 7 6 VAL N N 120.01 . . 13 8 7 GLU H H 8.46 . . 14 8 7 GLU N N 117.25 . . 15 9 8 ALA H H 8.26 . . 16 9 8 ALA N N 114.29 . . 17 10 9 SER H H 8.28 . . 18 10 9 SER N N 114.79 . . 19 11 10 LEU H H 7.92 . . 20 11 10 LEU N N 118.29 . . 21 12 11 THR H H 8.38 . . 22 12 11 THR N N 116.37 . . 23 13 12 SER H H 7.96 . . 24 13 12 SER N N 115.12 . . 25 14 13 LYS H H 7.41 . . 26 14 13 LYS N N 116.04 . . 27 15 14 LEU H H 7.79 . . 28 15 14 LEU N N 114.41 . . 29 16 15 LYS H H 7.37 . . 30 16 15 LYS N N 116.47 . . 31 18 17 ILE H H 7.87 . . 32 18 17 ILE N N 116.66 . . 33 19 18 HIS H H 6.90 . . 34 19 18 HIS N N 118.50 . . 35 20 19 LEU H H 7.57 . . 36 20 19 LEU N N 128.24 . . 37 21 20 GLU H H 8.63 . . 38 21 20 GLU N N 126.08 . . 39 22 21 VAL H H 8.91 . . 40 22 21 VAL N N 127.08 . . 41 23 22 ILE H H 9.05 . . 42 23 22 ILE N N 126.13 . . 43 24 23 ASP H H 9.09 . . 44 24 23 ASP N N 127.04 . . 45 25 24 ILE H H 7.87 . . 46 25 24 ILE N N 123.13 . . 47 26 25 SER H H 9.11 . . 48 26 25 SER N N 119.35 . . 49 27 26 GLY H H 8.36 . . 50 27 26 GLY N N 111.92 . . 51 28 27 GLY H H 7.83 . . 52 28 27 GLY N N 107.07 . . 53 29 28 CYS H H 7.33 . . 54 29 28 CYS N N 116.90 . . 55 30 29 GLY H H 8.86 . . 56 30 29 GLY N N 111.52 . . 57 31 30 SER H H 8.18 . . 58 31 30 SER N N 111.93 . . 59 32 31 SER H H 7.21 . . 60 32 31 SER N N 116.19 . . 61 33 32 PHE H H 7.93 . . 62 33 32 PHE N N 118.46 . . 63 34 33 GLU H H 9.37 . . 64 34 33 GLU N N 122.21 . . 65 35 34 VAL H H 8.72 . . 66 35 34 VAL N N 118.45 . . 67 36 35 GLU H H 8.80 . . 68 36 35 GLU N N 123.69 . . 69 37 36 VAL H H 8.44 . . 70 37 36 VAL N N 119.95 . . 71 38 37 VAL H H 8.14 . . 72 38 37 VAL N N 127.96 . . 73 39 38 SER H H 8.20 . . 74 39 38 SER N N 117.33 . . 75 40 39 GLU H H 9.83 . . 76 40 39 GLU N N 131.47 . . 77 41 40 GLN H H 8.16 . . 78 41 40 GLN N N 117.52 . . 79 42 41 PHE H H 6.83 . . 80 42 41 PHE N N 113.28 . . 81 43 42 GLU H H 7.41 . . 82 43 42 GLU N N 121.16 . . 83 44 43 GLY H H 8.96 . . 84 44 43 GLY N N 114.95 . . 85 45 44 LYS H H 7.87 . . 86 45 44 LYS N N 118.69 . . 87 46 45 ARG H H 9.23 . . 88 46 45 ARG N N 125.42 . . 89 47 46 LEU H H 6.91 . . 90 47 46 LEU N N 118.20 . . 91 48 47 LEU H H 8.53 . . 92 48 47 LEU N N 115.69 . . 93 49 48 GLU H H 8.21 . . 94 49 48 GLU N N 120.89 . . 95 50 49 ARG H H 7.93 . . 96 50 49 ARG N N 119.72 . . 97 51 50 HIS H H 8.25 . . 98 51 50 HIS N N 117.12 . . 99 52 51 ARG H H 7.93 . . 100 52 51 ARG N N 120.36 . . 101 53 52 MET H H 8.11 . . 102 53 52 MET N N 120.72 . . 103 54 53 VAL H H 8.10 . . 104 54 53 VAL N N 119.09 . . 105 55 54 ASN H H 7.97 . . 106 55 54 ASN N N 116.86 . . 107 56 55 ALA H H 8.52 . . 108 56 55 ALA N N 121.14 . . 109 57 56 ALA H H 7.56 . . 110 57 56 ALA N N 121.20 . . 111 58 57 LEU H H 6.93 . . 112 58 57 LEU N N 116.13 . . 113 59 58 GLU H H 6.96 . . 114 59 58 GLU N N 120.17 . . 115 60 59 GLU H H 8.55 . . 116 60 59 GLU N N 116.27 . . 117 61 60 GLU H H 8.97 . . 118 61 60 GLU N N 121.85 . . 119 62 61 MET H H 8.70 . . 120 62 61 MET N N 115.95 . . 121 63 62 LYS H H 7.37 . . 122 63 62 LYS N N 116.98 . . 123 64 63 GLU H H 7.72 . . 124 64 63 GLU N N 115.49 . . 125 65 64 ILE H H 7.40 . . 126 65 64 ILE N N 120.57 . . 127 66 65 HIS H H 9.12 . . 128 66 65 HIS N N 126.62 . . 129 67 66 ALA H H 7.40 . . 130 67 66 ALA N N 120.57 . . 131 68 67 LEU H H 8.50 . . 132 68 67 LEU N N 124.53 . . 133 69 68 SER H H 8.80 . . 134 69 68 SER N N 122.06 . . 135 70 69 ILE H H 8.85 . . 136 70 69 ILE N N 129.11 . . 137 71 70 LYS H H 8.64 . . 138 71 70 LYS N N 130.03 . . 139 72 71 LYS H H 7.16 . . 140 72 71 LYS N N 113.93 . . 141 73 72 ALA H H 8.79 . . 142 73 72 ALA N N 129.18 . . 143 74 73 GLN H H 8.29 . . 144 74 73 GLN N N 120.84 . . 145 75 74 THR H H 8.84 . . 146 75 74 THR N N 111.78 . . 147 77 76 GLN H H 7.45 . . 148 77 76 GLN N N 116.81 . . 149 78 77 GLN H H 8.42 . . 150 78 77 GLN N N 114.28 . . 151 79 78 TRP H H 7.63 . . 152 79 78 TRP N N 120.58 . . 153 80 79 LYS H H 7.72 . . 154 80 79 LYS N N 120.81 . . stop_ save_ save_BOLA2-GRXS14 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BolA2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 1 VAL H H 8.67 . . 2 2 1 VAL N N 120.41 . . 3 3 2 THR H H 7.68 . . 4 3 2 THR N N 113.40 . . 5 4 3 LYS H H 9.11 . . 6 4 3 LYS N N 121.99 . . 7 5 4 GLU H H 8.78 . . 8 5 4 GLU N N 117.64 . . 9 6 5 GLN H H 7.81 . . 10 6 5 GLN N N 122.08 . . 11 7 6 VAL H H 7.40 . . 12 7 6 VAL N N 120.00 . . 13 8 7 GLU H H 8.46 . . 14 8 7 GLU N N 117.25 . . 15 9 8 ALA H H 8.25 . . 16 9 8 ALA N N 124.29 . . 17 10 9 SER H H 8.28 . . 18 10 9 SER N N 114.79 . . 19 11 10 LEU H H 7.91 . . 20 11 10 LEU N N 118.30 . . 21 12 11 THR H H 8.38 . . 22 12 11 THR N N 116.37 . . 23 13 12 SER H H 7.96 . . 24 13 12 SER N N 115.12 . . 25 14 13 LYS H H 7.39 . . 26 14 13 LYS N N 116.01 . . 27 15 14 LEU H H 7.78 . . 28 15 14 LEU N N 114.34 . . 29 16 15 LYS H H 7.37 . . 30 16 15 LYS N N 116.47 . . 31 18 17 ILE H H 7.87 . . 32 18 17 ILE N N 116.76 . . 33 19 18 HIS H H 6.90 . . 34 19 18 HIS N N 118.50 . . 35 20 19 LEU H H 7.57 . . 36 20 19 LEU N N 128.24 . . 37 21 20 GLU H H 8.62 . . 38 21 20 GLU N N 125.99 . . 39 22 21 VAL H H 8.90 . . 40 22 21 VAL N N 127.00 . . 41 23 22 ILE H H 9.06 . . 42 23 22 ILE N N 126.18 . . 43 24 23 ASP H H 9.09 . . 44 24 23 ASP N N 127.04 . . 45 25 24 ILE H H 7.87 . . 46 25 24 ILE N N 123.16 . . 47 26 25 SER H H 9.11 . . 48 26 25 SER N N 119.35 . . 49 27 26 GLY H H 8.37 . . 50 27 26 GLY N N 111.77 . . 51 28 27 GLY H H 7.83 . . 52 28 27 GLY N N 107.07 . . 53 29 28 CYS H H 7.34 . . 54 29 28 CYS N N 116.85 . . 55 30 29 GLY H H 8.86 . . 56 30 29 GLY N N 111.55 . . 57 31 30 SER H H 8.19 . . 58 31 30 SER N N 111.94 . . 59 32 31 SER H H 7.22 . . 60 32 31 SER N N 116.25 . . 61 33 32 PHE H H 7.93 . . 62 33 32 PHE N N 118.42 . . 63 34 33 GLU H H 9.36 . . 64 34 33 GLU N N 121.99 . . 65 35 34 VAL H H 8.74 . . 66 35 34 VAL N N 118.31 . . 67 36 35 GLU H H 8.78 . . 68 36 35 GLU N N 123.56 . . 69 37 36 VAL H H 8.44 . . 70 37 36 VAL N N 120.01 . . 71 38 37 VAL H H 8.12 . . 72 38 37 VAL N N 127.84 . . 73 39 38 SER H H 8.18 . . 74 39 38 SER N N 117.47 . . 75 40 39 GLU H H 9.83 . . 76 40 39 GLU N N 131.47 . . 77 41 40 GLN H H 8.16 . . 78 41 40 GLN N N 117.52 . . 79 42 41 PHE H H 6.83 . . 80 42 41 PHE N N 113.28 . . 81 43 42 GLU H H 7.40 . . 82 43 42 GLU N N 120.96 . . 83 44 43 GLY H H 8.96 . . 84 44 43 GLY N N 114.95 . . 85 45 44 LYS H H 7.85 . . 86 45 44 LYS N N 118.68 . . 87 46 45 ARG H H 9.21 . . 88 46 45 ARG N N 125.33 . . 89 47 46 LEU H H 6.91 . . 90 47 46 LEU N N 118.20 . . 91 48 47 LEU H H 8.52 . . 92 48 47 LEU N N 116.00 . . 93 49 48 GLU H H 8.22 . . 94 49 48 GLU N N 120.86 . . 95 50 49 ARG H H 7.94 . . 96 50 49 ARG N N 119.23 . . 97 51 50 HIS H H 8.30 . . 98 51 50 HIS N N 117.47 . . 99 52 51 ARG H H 7.93 . . 100 52 51 ARG N N 120.36 . . 101 53 52 MET H H 8.11 . . 102 53 52 MET N N 120.72 . . 103 54 53 VAL H H 8.09 . . 104 54 53 VAL N N 119.34 . . 105 55 54 ASN H H 7.96 . . 106 55 54 ASN N N 116.94 . . 107 56 55 ALA H H 8.47 . . 108 56 55 ALA N N 121.06 . . 109 57 56 ALA H H 7.57 . . 110 57 56 ALA N N 121.34 . . 111 58 57 LEU H H 6.93 . . 112 58 57 LEU N N 116.00 . . 113 59 58 GLU H H 6.95 . . 114 59 58 GLU N N 120.17 . . 115 60 59 GLU H H 8.55 . . 116 60 59 GLU N N 116.27 . . 117 61 60 GLU H H 8.98 . . 118 61 60 GLU N N 121.90 . . 119 62 61 MET H H 8.69 . . 120 62 61 MET N N 115.95 . . 121 63 62 LYS H H 7.37 . . 122 63 62 LYS N N 116.98 . . 123 64 63 GLU H H 7.72 . . 124 64 63 GLU N N 115.49 . . 125 65 64 ILE H H 7.39 . . 126 65 64 ILE N N 120.54 . . 127 66 65 HIS H H 9.13 . . 128 66 65 HIS N N 126.53 . . 129 67 66 ALA H H 7.39 . . 130 67 66 ALA N N 120.54 . . 131 68 67 LEU H H 8.47 . . 132 68 67 LEU N N 124.39 . . 133 69 68 SER H H 8.80 . . 134 69 68 SER N N 122.19 . . 135 70 69 ILE H H 8.87 . . 136 70 69 ILE N N 129.47 . . 137 71 70 LYS H H 8.64 . . 138 71 70 LYS N N 130.03 . . 139 72 71 LYS H H 7.14 . . 140 72 71 LYS N N 114.17 . . 141 73 72 ALA H H 8.79 . . 142 73 72 ALA N N 129.18 . . 143 74 73 GLN H H 8.24 . . 144 74 73 GLN N N 120.75 . . 145 75 74 THR H H 8.84 . . 146 75 74 THR N N 111.71 . . 147 77 76 GLN H H 7.45 . . 148 77 76 GLN N N 116.81 . . 149 78 77 GLN H H 8.41 . . 150 78 77 GLN N N 114.25 . . 151 79 78 TRP H H 7.62 . . 152 79 78 TRP N N 120.62 . . 153 80 79 LYS H H 7.72 . . 154 80 79 LYS N N 120.97 . . stop_ save_