data_4458 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments and Interproton 3JNHHA Coupling Constants of Reduced Bacteriophage T4 Glutaredoxin ; _BMRB_accession_number 4458 _BMRB_flat_file_name bmr4458.str _Entry_type original _Submission_date 1999-11-15 _Accession_date 1999-11-16 _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 Wang Yunjun Y. . 2 Wishart David S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 545 "coupling constants" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-03-18 update BMRB 'Citation Updated' 2000-01-14 original author 'Original Release' stop_ loop_ _Related_BMRB_accession_number _Relationship 4459 'Oxidized Bacteriophage T4 Glutaredoxin' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of reduced and oxidized bacteriophage T4 glutaredoxin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15017142 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Yunjun Y. . 2 Amegbey Godwin . . 3 Wishart David S. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 29 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 85 _Page_last 90 _Year 2004 _Details . loop_ _Keyword glutaredoxin stop_ save_ ################################## # Molecular system description # ################################## save_T4_glutaredoxin _Saveframe_category molecular_system _Mol_system_name 'T4 Glutaredoxin' _Abbreviation_common 'T4 Grx' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'T4 glutaredoxin' $T4Grx stop_ _System_molecular_weight 20098 _System_physical_state native _System_oligomer_state dimmer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_T4Grx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'T4 glutaredoxin' _Abbreviation_common 'T4 Grx' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MFKVYGYDSNIHKCVYCDNA KRLLTVKKQPFEFINIMPEK GVFDDEKIAELLTKLGRDTQ IGLTMPQVFAPDGSHIGGFD QLREYFK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PHE 3 LYS 4 VAL 5 TYR 6 GLY 7 TYR 8 ASP 9 SER 10 ASN 11 ILE 12 HIS 13 LYS 14 CYS 15 VAL 16 TYR 17 CYS 18 ASP 19 ASN 20 ALA 21 LYS 22 ARG 23 LEU 24 LEU 25 THR 26 VAL 27 LYS 28 LYS 29 GLN 30 PRO 31 PHE 32 GLU 33 PHE 34 ILE 35 ASN 36 ILE 37 MET 38 PRO 39 GLU 40 LYS 41 GLY 42 VAL 43 PHE 44 ASP 45 ASP 46 GLU 47 LYS 48 ILE 49 ALA 50 GLU 51 LEU 52 LEU 53 THR 54 LYS 55 LEU 56 GLY 57 ARG 58 ASP 59 THR 60 GLN 61 ILE 62 GLY 63 LEU 64 THR 65 MET 66 PRO 67 GLN 68 VAL 69 PHE 70 ALA 71 PRO 72 ASP 73 GLY 74 SER 75 HIS 76 ILE 77 GLY 78 GLY 79 PHE 80 ASP 81 GLN 82 LEU 83 ARG 84 GLU 85 TYR 86 PHE 87 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 4459 "T4 glutaredoxin" 100.00 87 100.00 100.00 6.76e-57 PDB 1AAZ "The Structure Of Oxidized Bacteriophage T4 Glutaredoxin (Thioredoxin)" 100.00 87 100.00 100.00 6.76e-57 PDB 1ABA "The Structure Of Oxidized Bacteriophage T4 Glutaredoxin (Thioredoxin). Refinement Of Native And Mutant Proteins" 100.00 87 97.70 97.70 2.93e-54 PDB 1DE1 "Nmr Structures Of Oxidized Bacteriophage T4 Glutaredoxin" 100.00 87 100.00 100.00 6.76e-57 PDB 1DE2 "Nmr Structures Of Reduced Bacteriophage T4 Glutaredoxin" 100.00 87 100.00 100.00 6.76e-57 DBJ BAI83095 "NrdC thioredoxin [Enterobacteria phage AR1]" 100.00 87 98.85 98.85 1.38e-55 EMBL CCI88979 "thioredoxin, phage-associated [Yersinia phage phiD1]" 100.00 87 100.00 100.00 6.76e-57 EMBL CUL01316 "putative NrdC thioredoxin [Shigella phage Shfl2] [Escherichia phage slur02]" 100.00 87 100.00 100.00 6.76e-57 EMBL CUL01793 "thioredoxin [Enterobacteria phage RB32] [Escherichia phage slur03]" 100.00 87 97.70 100.00 2.41e-55 EMBL CUL01930 "glutaredoxin 3 [Escherichia phage slur04]" 100.00 87 100.00 100.00 6.76e-57 EMBL CUL02428 "glutaredoxin 3 [Escherichia phage slur07]" 100.00 87 100.00 100.00 6.76e-57 GB AAA32529 "thioredoxin [Enterobacteria phage T4]" 100.00 87 100.00 100.00 6.76e-57 GB AAD42626 "NrdC thioredoxin [Enterobacteria phage T4]" 100.00 87 100.00 100.00 6.76e-57 GB ABI94907 "thioredoxin [Enterobacteria phage RB32]" 100.00 87 98.85 100.00 5.08e-56 GB ACP30728 "thioredoxin [Enterobacteria phage RB14]" 100.00 87 100.00 100.00 6.76e-57 GB ACP31006 "thioredoxin [Enterobacteria phage RB51]" 100.00 87 100.00 100.00 6.76e-57 REF NP_049698 "NrdC thioredoxin [Enterobacteria phage T4]" 100.00 87 100.00 100.00 6.76e-57 REF YP_002854043 "thioredoxin [Enterobacteria phage RB51]" 100.00 87 100.00 100.00 6.76e-57 REF YP_002854420 "thioredoxin [Enterobacteria phage RB14]" 100.00 87 100.00 100.00 6.76e-57 REF YP_004414983 "putative NrdC thioredoxin [Shigella phage Shfl2]" 100.00 87 100.00 100.00 6.76e-57 REF YP_006907239 "hypothetical protein HX01_090 [Enterobacteria phage HX01]" 100.00 87 97.70 100.00 1.27e-55 SP P00276 "RecName: Full=Glutaredoxin; AltName: Full=Thioredoxin" 100.00 87 100.00 100.00 6.76e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $T4Grx 'bacteriophage T4' 100665 . . 'T4-like phages' 'coliphage T4' 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 $T4Grx 'recombinant technology' 'E. coli' Escherichia coli . . 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 _Isotopic_labeling $T4Grx 2.0 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength 500 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 298 0.1 K pressure 1 0.1 atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0 internal direct . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'T4 glutaredoxin' _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 . 1 MET HA H 4.40 0.01 1 2 . 1 MET HB2 H 2.20 0.01 2 3 . 1 MET HB3 H 2.33 0.01 2 4 . 1 MET HG2 H 2.66 0.01 2 5 . 1 MET HG3 H 2.54 0.01 2 6 . 1 MET HE H 2.02 0.01 1 7 . 2 PHE H H 8.48 0.01 1 8 . 2 PHE HA H 4.67 0.01 1 9 . 2 PHE HB2 H 3.25 0.01 2 10 . 2 PHE HB3 H 2.83 0.01 2 11 . 2 PHE HD1 H 7.40 0.01 1 12 . 2 PHE HD2 H 7.40 0.01 1 13 . 2 PHE HE1 H 7.22 0.01 1 14 . 2 PHE HE2 H 7.22 0.01 1 15 . 2 PHE HZ H 7.48 0.01 1 16 . 3 LYS H H 8.71 0.01 1 17 . 3 LYS HA H 5.24 0.01 1 18 . 3 LYS HB2 H 1.92 0.01 2 19 . 3 LYS HB3 H 1.58 0.01 2 20 . 3 LYS HG2 H 1.48 0.01 2 21 . 3 LYS HG3 H 1.35 0.01 2 22 . 3 LYS HD2 H 1.99 0.01 2 23 . 3 LYS HD3 H 1.70 0.01 2 24 . 3 LYS HE2 H 2.91 0.01 1 25 . 3 LYS HE3 H 2.91 0.01 1 26 . 4 VAL H H 9.01 0.01 1 27 . 4 VAL HA H 4.83 0.01 1 28 . 4 VAL HB H 2.30 0.01 1 29 . 4 VAL HG1 H 0.90 0.01 2 30 . 4 VAL HG2 H 0.85 0.01 2 31 . 5 TYR H H 9.48 0.01 1 32 . 5 TYR HA H 5.20 0.01 1 33 . 5 TYR HB2 H 2.64 0.01 1 34 . 5 TYR HB3 H 3.20 0.01 1 35 . 5 TYR HD1 H 7.11 0.01 1 36 . 5 TYR HD2 H 7.11 0.01 1 37 . 5 TYR HE1 H 6.54 0.01 1 38 . 5 TYR HE2 H 6.54 0.01 1 39 . 6 GLY H H 8.47 0.01 1 40 . 6 GLY HA2 H 4.24 0.01 2 41 . 6 GLY HA3 H 4.00 0.01 2 42 . 7 TYR H H 8.25 0.01 1 43 . 7 TYR HA H 5.20 0.01 1 44 . 7 TYR HB2 H 2.94 0.01 1 45 . 7 TYR HB3 H 3.68 0.01 1 46 . 7 TYR HD1 H 7.32 0.01 1 47 . 7 TYR HD2 H 7.32 0.01 1 48 . 7 TYR HE1 H 6.84 0.01 1 49 . 7 TYR HE2 H 6.84 0.01 1 50 . 8 ASP H H 8.70 0.01 1 51 . 8 ASP HA H 4.74 0.01 1 52 . 8 ASP HB2 H 2.91 0.01 2 53 . 8 ASP HB3 H 2.84 0.01 2 54 . 9 SER H H 7.36 0.01 1 55 . 9 SER HA H 4.11 0.01 1 56 . 9 SER HB2 H 4.57 0.01 2 57 . 9 SER HB3 H 4.36 0.01 2 58 . 10 ASN H H 8.39 0.01 1 59 . 10 ASN HA H 4.49 0.01 1 60 . 10 ASN HB2 H 3.20 0.01 2 61 . 10 ASN HB3 H 3.03 0.01 2 62 . 11 ILE H H 8.13 0.01 1 63 . 11 ILE HA H 4.08 0.01 1 64 . 11 ILE HB H 2.08 0.01 1 65 . 11 ILE HG12 H 1.20 0.01 2 66 . 11 ILE HG13 H 0.93 0.01 2 67 . 11 ILE HG2 H 1.01 0.01 1 68 . 11 ILE HD1 H 0.85 0.01 1 69 . 12 HIS H H 8.77 0.01 1 70 . 12 HIS HA H 4.50 0.01 1 71 . 12 HIS HB2 H 2.79 0.01 1 72 . 12 HIS HB3 H 2.73 0.01 1 73 . 12 HIS HD1 H 8.34 0.01 2 74 . 12 HIS HE1 H 5.81 0.01 2 75 . 13 LYS H H 7.99 0.01 1 76 . 13 LYS HA H 4.20 0.01 1 77 . 13 LYS HB2 H 1.58 0.01 2 78 . 13 LYS HB3 H 1.65 0.01 2 79 . 13 LYS HG2 H 1.72 0.01 2 80 . 13 LYS HG3 H 1.73 0.01 2 81 . 13 LYS HD2 H 2.01 0.01 1 82 . 13 LYS HD3 H 2.01 0.01 1 83 . 13 LYS HE2 H 3.14 0.01 1 84 . 13 LYS HE3 H 3.14 0.01 1 85 . 14 CYS H H 8.23 0.01 1 86 . 14 CYS HA H 4.82 0.01 1 87 . 14 CYS HB2 H 2.74 0.01 2 88 . 14 CYS HB3 H 2.76 0.01 2 89 . 15 VAL H H 8.00 0.01 1 90 . 15 VAL HA H 3.82 0.01 1 91 . 15 VAL HB H 1.88 0.01 1 92 . 15 VAL HG1 H 0.92 0.01 2 93 . 15 VAL HG2 H 0.86 0.01 2 94 . 16 TYR H H 9.05 0.01 1 95 . 16 TYR HA H 4.08 0.01 1 96 . 16 TYR HB2 H 3.27 0.01 2 97 . 16 TYR HB3 H 2.92 0.01 2 98 . 16 TYR HD1 H 7.24 0.01 1 99 . 16 TYR HD2 H 7.24 0.01 1 100 . 16 TYR HE1 H 7.05 0.01 1 101 . 16 TYR HE2 H 7.05 0.01 1 102 . 17 CYS H H 8.25 0.01 1 103 . 17 CYS HA H 4.70 0.01 1 104 . 17 CYS HB2 H 3.21 0.01 2 105 . 17 CYS HB3 H 2.96 0.01 2 106 . 18 ASP H H 8.15 0.01 1 107 . 18 ASP HA H 3.95 0.01 1 108 . 18 ASP HB2 H 2.80 0.01 2 109 . 18 ASP HB3 H 2.66 0.01 2 110 . 19 ASN H H 8.58 0.01 1 111 . 19 ASN HA H 4.39 0.01 1 112 . 19 ASN HB2 H 2.16 0.01 1 113 . 19 ASN HB3 H 2.16 0.01 1 114 . 19 ASN HD21 H 7.04 0.01 2 115 . 19 ASN HD22 H 5.93 0.01 2 116 . 20 ALA H H 7.95 0.01 1 117 . 20 ALA HA H 4.16 0.01 1 118 . 20 ALA HB H 1.53 0.01 1 119 . 21 LYS H H 7.68 0.01 1 120 . 21 LYS HA H 3.30 0.01 1 121 . 21 LYS HB2 H 1.52 0.01 1 122 . 21 LYS HB3 H 1.52 0.01 1 123 . 21 LYS HG2 H 1.87 0.01 2 124 . 21 LYS HG3 H 1.22 0.01 2 125 . 21 LYS HD2 H 1.94 0.01 1 126 . 21 LYS HD3 H 1.94 0.01 1 127 . 22 ARG H H 8.10 0.01 1 128 . 22 ARG HA H 4.06 0.01 1 129 . 22 ARG HB2 H 1.91 0.01 1 130 . 22 ARG HB3 H 1.91 0.01 1 131 . 22 ARG HG2 H 1.67 0.01 2 132 . 22 ARG HG3 H 1.74 0.01 2 133 . 22 ARG HD2 H 3.24 0.01 1 134 . 22 ARG HD3 H 3.24 0.01 1 135 . 22 ARG HE H 7.32 0.01 1 136 . 23 LEU H H 8.09 0.01 1 137 . 23 LEU HA H 4.08 0.01 1 138 . 23 LEU HB2 H 1.79 0.01 1 139 . 23 LEU HB3 H 1.79 0.01 1 140 . 23 LEU HG H 1.38 0.01 1 141 . 23 LEU HD1 H 0.95 0.01 2 142 . 23 LEU HD2 H 0.91 0.01 2 143 . 24 LEU H H 7.52 0.01 1 144 . 24 LEU HA H 3.45 0.01 1 145 . 24 LEU HB2 H 1.26 0.01 1 146 . 24 LEU HB3 H 1.26 0.01 1 147 . 24 LEU HG H 1.43 0.01 1 148 . 24 LEU HD1 H 0.16 0.01 2 149 . 24 LEU HD2 H 0.06 0.01 2 150 . 25 THR H H 7.85 0.01 1 151 . 25 THR HA H 4.23 0.01 1 152 . 25 THR HB H 4.45 0.01 1 153 . 25 THR HG2 H 1.37 0.01 1 154 . 26 VAL H H 8.75 0.01 1 155 . 26 VAL HA H 3.87 0.01 1 156 . 26 VAL HB H 2.24 0.01 1 157 . 26 VAL HG1 H 1.12 0.01 2 158 . 26 VAL HG2 H 1.00 0.01 2 159 . 27 LYS H H 7.71 0.01 1 160 . 27 LYS HA H 4.18 0.01 1 161 . 27 LYS HB2 H 1.44 0.01 2 162 . 27 LYS HB3 H 1.37 0.01 2 163 . 27 LYS HG2 H 1.70 0.01 2 164 . 27 LYS HG3 H 1.32 0.01 2 165 . 27 LYS HD2 H 1.32 0.01 2 166 . 27 LYS HD3 H 1.17 0.01 2 167 . 27 LYS HE2 H 2.62 0.01 1 168 . 27 LYS HE3 H 2.62 0.01 1 169 . 28 LYS H H 7.98 0.01 1 170 . 28 LYS HA H 3.98 0.01 1 171 . 28 LYS HB2 H 2.10 0.01 2 172 . 28 LYS HB3 H 1.99 0.01 2 173 . 28 LYS HG2 H 1.42 0.01 2 174 . 28 LYS HG3 H 1.51 0.01 2 175 . 28 LYS HD2 H 1.95 0.01 2 176 . 28 LYS HD3 H 1.96 0.01 2 177 . 28 LYS HE2 H 3.12 0.01 2 178 . 28 LYS HE3 H 2.99 0.01 2 179 . 29 GLN H H 8.27 0.01 1 180 . 29 GLN HA H 4.98 0.01 1 181 . 29 GLN HB2 H 2.26 0.01 1 182 . 29 GLN HB3 H 2.26 0.01 1 183 . 29 GLN HG2 H 1.83 0.01 1 184 . 29 GLN HG3 H 1.83 0.01 1 185 . 30 PRO HA H 4.67 0.01 1 186 . 30 PRO HB2 H 2.40 0.01 2 187 . 30 PRO HB3 H 2.16 0.01 2 188 . 30 PRO HG2 H 2.81 0.01 2 189 . 30 PRO HG3 H 2.65 0.01 2 190 . 30 PRO HD2 H 4.06 0.01 2 191 . 30 PRO HD3 H 3.97 0.01 2 192 . 31 PHE H H 8.16 0.01 1 193 . 31 PHE HA H 5.67 0.01 1 194 . 31 PHE HB2 H 3.10 0.01 1 195 . 31 PHE HB3 H 2.73 0.01 1 196 . 31 PHE HD1 H 7.36 0.01 1 197 . 31 PHE HD2 H 7.36 0.01 1 198 . 31 PHE HE1 H 7.24 0.01 1 199 . 31 PHE HE2 H 7.24 0.01 1 200 . 31 PHE HZ H 7.28 0.01 1 201 . 32 GLU H H 8.84 0.01 1 202 . 32 GLU HA H 4.54 0.01 1 203 . 32 GLU HB2 H 1.98 0.01 2 204 . 32 GLU HB3 H 1.89 0.01 2 205 . 32 GLU HG2 H 2.25 0.01 1 206 . 32 GLU HG3 H 2.25 0.01 1 207 . 33 PHE H H 9.31 0.01 1 208 . 33 PHE HA H 5.42 0.01 1 209 . 33 PHE HB2 H 3.28 0.01 1 210 . 33 PHE HB3 H 2.92 0.01 1 211 . 33 PHE HD1 H 7.21 0.01 1 212 . 33 PHE HD2 H 7.21 0.01 1 213 . 33 PHE HE1 H 7.04 0.01 1 214 . 33 PHE HE2 H 7.04 0.01 1 215 . 33 PHE HZ H 6.93 0.01 1 216 . 34 ILE H H 9.03 0.01 1 217 . 34 ILE HA H 3.89 0.01 1 218 . 34 ILE HB H 1.05 0.01 1 219 . 34 ILE HG12 H 0.72 0.01 2 220 . 34 ILE HG13 H 0.22 0.01 2 221 . 34 ILE HG2 H 0.66 0.01 1 222 . 34 ILE HD1 H 0.82 0.01 1 223 . 35 ASN H H 8.43 0.01 1 224 . 35 ASN HA H 5.03 0.01 1 225 . 35 ASN HB2 H 3.08 0.01 2 226 . 35 ASN HB3 H 2.87 0.01 2 227 . 36 ILE H H 8.51 0.01 1 228 . 36 ILE HA H 4.34 0.01 1 229 . 36 ILE HB H 2.00 0.01 1 230 . 36 ILE HG12 H 1.02 0.01 2 231 . 36 ILE HG2 H 0.84 0.01 1 232 . 36 ILE HD1 H 0.72 0.01 1 233 . 37 MET H H 7.92 0.01 1 234 . 37 MET HA H 5.43 0.01 1 235 . 37 MET HB2 H 1.91 0.01 2 236 . 37 MET HB3 H 1.73 0.01 2 237 . 37 MET HG2 H 2.42 0.01 2 238 . 37 MET HG3 H 2.36 0.01 2 239 . 37 MET HE H 1.35 0.01 1 240 . 38 PRO HA H 4.30 0.01 1 241 . 38 PRO HB2 H 2.40 0.01 2 242 . 38 PRO HB3 H 2.13 0.01 2 243 . 38 PRO HG2 H 2.08 0.01 2 244 . 38 PRO HG3 H 1.97 0.01 2 245 . 38 PRO HD2 H 4.16 0.01 2 246 . 38 PRO HD3 H 3.36 0.01 2 247 . 39 GLU H H 7.31 0.01 1 248 . 39 GLU HA H 4.48 0.01 1 249 . 39 GLU HB2 H 1.95 0.01 2 250 . 39 GLU HB3 H 1.79 0.01 2 251 . 39 GLU HG2 H 2.20 0.01 2 252 . 39 GLU HG3 H 2.17 0.01 2 253 . 40 LYS H H 8.92 0.01 1 254 . 40 LYS HA H 3.72 0.01 1 255 . 40 LYS HB2 H 1.85 0.01 1 256 . 40 LYS HB3 H 1.85 0.01 1 257 . 40 LYS HG2 H 1.53 0.01 2 258 . 40 LYS HG3 H 1.61 0.01 2 259 . 40 LYS HD2 H 1.59 0.01 2 260 . 40 LYS HD3 H 1.52 0.01 2 261 . 40 LYS HE2 H 3.12 0.01 1 262 . 40 LYS HE3 H 3.12 0.01 1 263 . 41 GLY H H 8.07 0.01 1 264 . 41 GLY HA2 H 4.17 0.01 2 265 . 41 GLY HA3 H 3.64 0.01 2 266 . 42 VAL H H 8.05 0.01 1 267 . 42 VAL HA H 4.35 0.01 1 268 . 42 VAL HB H 1.85 0.01 1 269 . 42 VAL HG1 H 0.92 0.01 2 270 . 42 VAL HG2 H 0.77 0.01 2 271 . 43 PHE H H 8.38 0.01 1 272 . 43 PHE HA H 5.13 0.01 1 273 . 43 PHE HB2 H 2.96 0.01 1 274 . 43 PHE HB3 H 2.96 0.01 1 275 . 43 PHE HD1 H 7.43 0.01 1 276 . 43 PHE HD2 H 7.43 0.01 1 277 . 43 PHE HE1 H 7.33 0.01 1 278 . 43 PHE HE2 H 7.33 0.01 1 279 . 43 PHE HZ H 6.98 0.01 1 280 . 44 ASP H H 8.44 0.01 1 281 . 44 ASP HA H 4.82 0.01 1 282 . 44 ASP HB2 H 2.47 0.01 1 283 . 44 ASP HB3 H 2.47 0.01 1 284 . 45 ASP H H 8.35 0.01 1 285 . 45 ASP HA H 4.42 0.01 1 286 . 45 ASP HB2 H 2.84 0.01 2 287 . 45 ASP HB3 H 2.72 0.01 2 288 . 46 GLU H H 8.33 0.01 1 289 . 46 GLU HA H 4.18 0.01 1 290 . 46 GLU HB2 H 2.22 0.01 2 291 . 46 GLU HB3 H 2.16 0.01 2 292 . 46 GLU HG2 H 2.55 0.01 2 293 . 46 GLU HG3 H 2.39 0.01 2 294 . 47 LYS H H 7.88 0.01 1 295 . 47 LYS HA H 4.23 0.01 1 296 . 47 LYS HB2 H 1.90 0.01 2 297 . 47 LYS HB3 H 2.14 0.01 2 298 . 47 LYS HG2 H 1.52 0.01 2 299 . 47 LYS HG3 H 1.03 0.01 2 300 . 47 LYS HD2 H 1.71 0.01 1 301 . 47 LYS HD3 H 1.71 0.01 1 302 . 47 LYS HE2 H 3.07 0.01 1 303 . 47 LYS HE3 H 3.07 0.01 1 304 . 48 ILE H H 8.26 0.01 1 305 . 48 ILE HA H 3.68 0.01 1 306 . 48 ILE HB H 2.04 0.01 1 307 . 48 ILE HG12 H 1.57 0.01 2 308 . 48 ILE HG13 H 1.24 0.01 2 309 . 48 ILE HG2 H 0.73 0.01 1 310 . 48 ILE HD1 H 0.76 0.01 1 311 . 49 ALA H H 8.05 0.01 1 312 . 49 ALA HA H 3.98 0.01 1 313 . 49 ALA HB H 1.50 0.01 1 314 . 50 GLU H H 7.72 0.01 1 315 . 50 GLU HA H 3.96 0.01 1 316 . 50 GLU HB2 H 2.02 0.01 1 317 . 50 GLU HB3 H 2.02 0.01 1 318 . 50 GLU HG2 H 2.30 0.01 1 319 . 50 GLU HG3 H 2.30 0.01 1 320 . 51 LEU H H 7.79 0.01 1 321 . 51 LEU HA H 3.45 0.01 1 322 . 51 LEU HB2 H 0.98 0.01 1 323 . 51 LEU HB3 H 1.83 0.01 1 324 . 51 LEU HG H 1.15 0.01 1 325 . 51 LEU HD1 H 0.53 0.01 2 326 . 51 LEU HD2 H 0.37 0.01 2 327 . 52 LEU H H 8.73 0.01 1 328 . 52 LEU HA H 3.69 0.01 1 329 . 52 LEU HB2 H 1.62 0.01 1 330 . 52 LEU HB3 H 1.62 0.01 1 331 . 52 LEU HG H 1.84 0.01 1 332 . 52 LEU HD1 H 0.62 0.01 2 333 . 52 LEU HD2 H 0.51 0.01 2 334 . 53 THR H H 8.09 0.01 1 335 . 53 THR HA H 4.03 0.01 1 336 . 53 THR HB H 4.35 0.01 1 337 . 53 THR HG2 H 1.02 0.01 1 338 . 54 LYS H H 7.77 0.01 1 339 . 54 LYS HA H 4.10 0.01 1 340 . 54 LYS HB2 H 1.74 0.01 2 341 . 54 LYS HB3 H 1.47 0.01 2 342 . 54 LYS HG2 H 1.24 0.01 2 343 . 54 LYS HG3 H 0.96 0.01 2 344 . 54 LYS HE2 H 2.61 0.01 2 345 . 54 LYS HE3 H 2.54 0.01 2 346 . 55 LEU H H 7.90 0.01 1 347 . 55 LEU HA H 4.16 0.01 1 348 . 55 LEU HB2 H 1.70 0.01 2 349 . 55 LEU HB3 H 1.49 0.01 2 350 . 55 LEU HG H 1.80 0.01 1 351 . 55 LEU HD1 H 0.66 0.01 2 352 . 55 LEU HD2 H 0.36 0.01 2 353 . 56 GLY H H 7.97 0.01 1 354 . 56 GLY HA2 H 3.98 0.01 1 355 . 56 GLY HA3 H 3.98 0.01 1 356 . 57 ARG H H 8.08 0.01 1 357 . 57 ARG HA H 4.65 0.01 1 358 . 57 ARG HB2 H 1.89 0.01 2 359 . 57 ARG HB3 H 1.71 0.01 2 360 . 57 ARG HG2 H 1.66 0.01 2 361 . 57 ARG HG3 H 1.22 0.01 2 362 . 57 ARG HD2 H 3.11 0.01 1 363 . 57 ARG HD3 H 3.11 0.01 1 364 . 57 ARG HE H 7.62 0.01 1 365 . 58 ASP H H 8.63 0.01 1 366 . 58 ASP HA H 4.69 0.01 1 367 . 58 ASP HB2 H 2.83 0.01 2 368 . 58 ASP HB3 H 2.74 0.01 2 369 . 59 THR H H 7.43 0.01 1 370 . 59 THR HA H 4.63 0.01 1 371 . 59 THR HB H 4.27 0.01 1 372 . 59 THR HG2 H 1.22 0.01 1 373 . 60 GLN H H 8.44 0.01 1 374 . 60 GLN HA H 4.24 0.01 1 375 . 60 GLN HB2 H 2.16 0.01 2 376 . 60 GLN HB3 H 1.98 0.01 2 377 . 60 GLN HG2 H 2.06 0.01 1 378 . 60 GLN HG3 H 2.06 0.01 1 379 . 60 GLN HE21 H 7.34 0.01 2 380 . 60 GLN HE22 H 5.81 0.01 2 381 . 61 ILE H H 8.15 0.01 1 382 . 61 ILE HA H 3.84 0.01 1 383 . 61 ILE HB H 1.82 0.01 1 384 . 61 ILE HG12 H 1.23 0.01 2 385 . 61 ILE HG13 H 0.91 0.01 2 386 . 61 ILE HG2 H 1.24 0.01 1 387 . 61 ILE HD1 H 1.56 0.01 1 388 . 62 GLY H H 9.05 0.01 1 389 . 62 GLY HA2 H 4.23 0.01 2 390 . 62 GLY HA3 H 3.74 0.01 2 391 . 63 LEU H H 7.69 0.01 1 392 . 63 LEU HA H 4.33 0.01 1 393 . 63 LEU HB2 H 1.73 0.01 2 394 . 63 LEU HB3 H 1.46 0.01 2 395 . 63 LEU HG H 1.26 0.01 1 396 . 63 LEU HD1 H 0.89 0.01 2 397 . 63 LEU HD2 H 0.69 0.01 2 398 . 64 THR H H 8.27 0.01 1 399 . 64 THR HA H 4.50 0.01 1 400 . 64 THR HB H 4.15 0.01 1 401 . 64 THR HG2 H 1.36 0.01 1 402 . 65 MET H H 8.38 0.01 1 403 . 65 MET HA H 5.13 0.01 1 404 . 65 MET HB2 H 2.24 0.01 2 405 . 65 MET HB3 H 2.15 0.01 2 406 . 65 MET HG2 H 2.48 0.01 2 407 . 65 MET HG3 H 2.65 0.01 2 408 . 65 MET HE H 1.81 0.01 1 409 . 66 PRO HA H 5.28 0.01 1 410 . 66 PRO HB2 H 2.43 0.01 2 411 . 66 PRO HB3 H 2.13 0.01 2 412 . 66 PRO HG2 H 1.99 0.01 2 413 . 66 PRO HG3 H 1.90 0.01 2 414 . 66 PRO HD2 H 4.07 0.01 2 415 . 66 PRO HD3 H 3.60 0.01 2 416 . 67 GLN H H 8.51 0.01 1 417 . 67 GLN HA H 4.77 0.01 1 418 . 67 GLN HB2 H 2.38 0.01 1 419 . 67 GLN HB3 H 2.38 0.01 1 420 . 67 GLN HG2 H 3.02 0.01 1 421 . 67 GLN HG3 H 3.02 0.01 1 422 . 68 VAL H H 9.18 0.01 1 423 . 68 VAL HA H 5.36 0.01 1 424 . 68 VAL HB H 1.87 0.01 1 425 . 68 VAL HG1 H 1.10 0.01 1 426 . 68 VAL HG2 H 1.10 0.01 1 427 . 69 PHE H H 9.69 0.01 1 428 . 69 PHE HA H 5.17 0.01 1 429 . 69 PHE HB2 H 3.09 0.01 1 430 . 69 PHE HB3 H 3.00 0.01 1 431 . 69 PHE HD1 H 7.50 0.01 1 432 . 69 PHE HD2 H 7.50 0.01 1 433 . 69 PHE HE1 H 7.23 0.01 1 434 . 69 PHE HE2 H 7.23 0.01 1 435 . 69 PHE HZ H 6.83 0.01 1 436 . 70 ALA H H 9.20 0.01 1 437 . 70 ALA HA H 3.97 0.01 1 438 . 70 ALA HB H 1.35 0.01 1 439 . 71 PRO HA H 4.21 0.01 1 440 . 71 PRO HB2 H 2.25 0.01 2 441 . 71 PRO HB3 H 1.85 0.01 2 442 . 71 PRO HG2 H 1.55 0.01 2 443 . 71 PRO HG3 H 1.23 0.01 2 444 . 71 PRO HD2 H 4.04 0.01 2 445 . 71 PRO HD3 H 3.47 0.01 2 446 . 72 ASP H H 7.48 0.01 1 447 . 72 ASP HA H 4.49 0.01 1 448 . 72 ASP HB2 H 3.09 0.01 2 449 . 72 ASP HB3 H 2.60 0.01 2 450 . 73 GLY H H 8.52 0.01 1 451 . 73 GLY HA2 H 4.45 0.01 2 452 . 73 GLY HA3 H 3.71 0.01 2 453 . 74 SER H H 8.35 0.01 1 454 . 74 SER HA H 4.37 0.01 1 455 . 74 SER HB2 H 3.93 0.01 1 456 . 74 SER HB3 H 3.93 0.01 1 457 . 75 HIS H H 9.66 0.01 1 458 . 75 HIS HA H 4.29 0.01 1 459 . 75 HIS HB2 H 3.60 0.01 1 460 . 75 HIS HB3 H 3.60 0.01 1 461 . 75 HIS HD1 H 8.28 0.01 2 462 . 75 HIS HE1 H 5.75 0.01 2 463 . 76 ILE H H 8.20 0.01 1 464 . 76 ILE HA H 3.89 0.01 1 465 . 76 ILE HB H 1.63 0.01 1 466 . 76 ILE HG12 H 1.14 0.01 2 467 . 76 ILE HG13 H 0.70 0.01 2 468 . 76 ILE HG2 H 0.44 0.01 1 469 . 76 ILE HD1 H 0.19 0.01 1 470 . 77 GLY H H 6.69 0.01 1 471 . 77 GLY HA2 H 4.25 0.01 2 472 . 77 GLY HA3 H 3.18 0.01 2 473 . 78 GLY H H 8.07 0.01 1 474 . 78 GLY HA2 H 4.05 0.01 2 475 . 78 GLY HA3 H 3.88 0.01 2 476 . 79 PHE H H 9.15 0.01 1 477 . 79 PHE HA H 4.17 0.01 1 478 . 79 PHE HB2 H 3.27 0.01 1 479 . 79 PHE HB3 H 3.08 0.01 1 480 . 79 PHE HD1 H 7.35 0.01 1 481 . 79 PHE HD2 H 7.35 0.01 1 482 . 79 PHE HE1 H 7.35 0.01 1 483 . 79 PHE HE2 H 7.35 0.01 1 484 . 79 PHE HZ H 6.98 0.01 1 485 . 80 ASP H H 8.68 0.01 1 486 . 80 ASP HA H 3.93 0.01 1 487 . 80 ASP HB2 H 2.60 0.01 2 488 . 80 ASP HB3 H 2.44 0.01 2 489 . 81 GLN H H 7.04 0.01 1 490 . 81 GLN HA H 3.95 0.01 1 491 . 81 GLN HB2 H 2.00 0.01 2 492 . 81 GLN HB3 H 1.83 0.01 2 493 . 81 GLN HG2 H 2.71 0.01 2 494 . 81 GLN HG3 H 2.83 0.01 2 495 . 81 GLN HE21 H 7.89 0.01 2 496 . 81 GLN HE22 H 7.17 0.01 2 497 . 82 LEU H H 8.11 0.01 1 498 . 82 LEU HA H 3.90 0.01 1 499 . 82 LEU HB2 H 2.07 0.01 2 500 . 82 LEU HB3 H 1.89 0.01 2 501 . 82 LEU HG H 1.75 0.01 1 502 . 82 LEU HD1 H 0.98 0.01 2 503 . 82 LEU HD2 H 0.81 0.01 2 504 . 83 ARG H H 7.96 0.01 1 505 . 83 ARG HA H 3.81 0.01 1 506 . 83 ARG HB2 H 1.58 0.01 2 507 . 83 ARG HB3 H 1.44 0.01 2 508 . 83 ARG HG2 H 1.32 0.01 1 509 . 83 ARG HG3 H 1.32 0.01 1 510 . 83 ARG HD2 H 3.17 0.01 2 511 . 83 ARG HD3 H 3.05 0.01 2 512 . 83 ARG HE H 7.08 0.01 1 513 . 84 GLU H H 7.16 0.01 1 514 . 84 GLU HA H 4.05 0.01 1 515 . 84 GLU HB2 H 2.10 0.01 2 516 . 84 GLU HB3 H 1.97 0.01 2 517 . 84 GLU HG2 H 2.36 0.01 2 518 . 84 GLU HG3 H 2.28 0.01 2 519 . 85 TYR H H 7.76 0.01 1 520 . 85 TYR HA H 3.99 0.01 1 521 . 85 TYR HB2 H 2.96 0.01 1 522 . 85 TYR HB3 H 3.23 0.01 1 523 . 85 TYR HD1 H 6.69 0.01 1 524 . 85 TYR HD2 H 6.69 0.01 1 525 . 85 TYR HE1 H 6.31 0.01 1 526 . 85 TYR HE2 H 6.31 0.01 1 527 . 86 PHE H H 7.04 0.01 1 528 . 86 PHE HA H 4.57 0.01 1 529 . 86 PHE HB2 H 2.78 0.01 1 530 . 86 PHE HB3 H 3.47 0.01 1 531 . 86 PHE HD1 H 7.54 0.01 1 532 . 86 PHE HD2 H 7.54 0.01 1 533 . 86 PHE HE1 H 7.20 0.01 1 534 . 86 PHE HE2 H 7.20 0.01 1 535 . 86 PHE HZ H 6.80 0.01 1 536 . 87 LYS H H 7.46 0.01 1 537 . 87 LYS HA H 4.02 0.01 1 538 . 87 LYS HB2 H 1.83 0.01 2 539 . 87 LYS HB3 H 1.67 0.01 2 540 . 87 LYS HG2 H 1.48 0.01 2 541 . 87 LYS HG3 H 1.44 0.01 2 542 . 87 LYS HD2 H 1.68 0.01 1 543 . 87 LYS HD3 H 1.68 0.01 1 544 . 87 LYS HE2 H 3.03 0.01 1 545 . 87 LYS HE3 H 3.03 0.01 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Saveframe_category coupling_constants _Details '3JHNHA coupling constants were measured according to Wang, Y., Nip, A. M. and Wishart, D.S. (1997) J. Biomol. NMR 10, 373-382' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'T4 glutaredoxin' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 PHE H 2 PHE HA 6.2 . . 0.5 2 3JHNHA 3 LYS H 3 LYS HA 10.1 . . 0.5 3 3JHNHA 4 VAL H 4 VAL HA 10.4 . . 0.5 4 3JHNHA 5 TYR H 5 TYR HA 8.9 . . 0.5 5 3JHNHA 7 TYR H 7 TYR HA 10.4 . . 0.5 6 3JHNHA 10 ASN H 10 ASN HA 4.5 . . 0.5 7 3JHNHA 11 ILE H 11 ILE HA 8.4 . . 0.5 8 3JHNHA 12 HIS H 12 HIS HA 5.7 . . 0.5 9 3JHNHA 13 LYS H 13 LYS HA 4.1 . . 0.5 10 3JHNHA 15 VAL H 15 VAL HA 5.6 . . 0.5 11 3JHNHA 16 TYR H 16 TYR HA 5.5 . . 0.5 12 3JHNHA 17 CYS H 17 CYS HA 5.3 . . 0.5 13 3JHNHA 19 ASN H 19 ASN HA 4.5 . . 0.5 14 3JHNHA 20 ALA H 20 ALA HA 3.9 . . 0.5 15 3JHNHA 21 LYS H 21 LYS HA 4.0 . . 0.5 16 3JHNHA 22 ARG H 22 ARG HA 3.6 . . 0.5 17 3JHNHA 23 LEU H 23 LEU HA 4.1 . . 0.5 18 3JHNHA 24 LEU H 24 LEU HA 4.4 . . 0.5 19 3JHNHA 25 THR H 25 THR HA 4.8 . . 0.5 20 3JHNHA 26 VAL H 26 VAL HA 4.9 . . 0.5 21 3JHNHA 27 LYS H 27 LYS HA 6.7 . . 0.5 22 3JHNHA 29 GLN H 29 GLN HA 9.2 . . 0.5 23 3JHNHA 31 PHE H 31 PHE HA 7.4 . . 0.5 24 3JHNHA 32 GLU H 32 GLU HA 9.1 . . 0.5 25 3JHNHA 33 PHE H 33 PHE HA 8.4 . . 0.5 26 3JHNHA 34 ILE H 34 ILE HA 9.3 . . 0.5 27 3JHNHA 35 ASN H 35 ASN HA 7.2 . . 0.5 28 3JHNHA 36 ILE H 36 ILE HA 5.7 . . 0.5 29 3JHNHA 37 MET H 37 MET HA 8.2 . . 0.5 30 3JHNHA 39 GLU H 39 GLU HA 6.5 . . 0.5 31 3JHNHA 40 LYS H 40 LYS HA 3.7 . . 0.5 32 3JHNHA 42 VAL H 42 VAL HA 9.4 . . 0.5 33 3JHNHA 43 PHE H 43 PHE HA 6.1 . . 0.5 34 3JHNHA 44 ASP H 44 ASP HA 6.1 . . 0.5 35 3JHNHA 46 GLU H 46 GLU HA 3.9 . . 0.5 36 3JHNHA 47 LYS H 47 LYS HA 7.5 . . 0.5 37 3JHNHA 48 ILE H 48 ILE HA 4.7 . . 0.5 38 3JHNHA 49 ALA H 49 ALA HA 4.7 . . 0.5 39 3JHNHA 50 GLU H 50 GLU HA 5.5 . . 0.5 40 3JHNHA 51 LEU H 51 LEU HA 5.0 . . 0.5 41 3JHNHA 52 LEU H 52 LEU HA 4.2 . . 0.5 42 3JHNHA 53 THR H 53 THR HA 3.9 . . 0.5 43 3JHNHA 54 LYS H 54 LYS HA 4.7 . . 0.5 44 3JHNHA 55 LEU H 55 LEU HA 6.8 . . 0.5 45 3JHNHA 57 ARG H 57 ARG HA 8.3 . . 0.5 46 3JHNHA 58 ASP H 58 ASP HA 7.2 . . 0.5 47 3JHNHA 59 THR H 59 THR HA 7.7 . . 0.5 48 3JHNHA 60 GLN H 60 GLN HA 7.5 . . 0.5 49 3JHNHA 61 ILE H 61 ILE HA 5.0 . . 0.5 50 3JHNHA 63 LEU H 63 LEU HA 5.3 . . 0.5 51 3JHNHA 64 THR H 64 THR HA 7.3 . . 0.5 52 3JHNHA 65 MET H 65 MET HA 9.6 . . 0.5 53 3JHNHA 67 GLN H 67 GLN HA 9.7 . . 0.5 54 3JHNHA 68 VAL H 68 VAL HA 7.8 . . 0.5 55 3JHNHA 69 PHE H 69 PHE HA 7.6 . . 0.5 56 3JHNHA 70 ALA H 70 ALA HA 5.0 . . 0.5 57 3JHNHA 72 ASP H 72 ASP HA 5.8 . . 0.5 58 3JHNHA 74 SER H 74 SER HA 4.8 . . 0.5 59 3JHNHA 75 HIS H 75 HIS HA 4.3 . . 0.5 60 3JHNHA 76 ILE H 76 ILE HA 7.8 . . 0.5 61 3JHNHA 79 PHE H 79 PHE HA 5.2 . . 0.5 62 3JHNHA 80 ASP H 80 ASP HA 3.4 . . 0.5 63 3JHNHA 81 GLN H 81 GLN HA 6.2 . . 0.5 64 3JHNHA 84 GLU H 84 GLU HA 5.2 . . 0.5 65 3JHNHA 85 TYR H 85 TYR HA 3.8 . . 0.5 66 3JHNHA 86 PHE H 86 PHE HA 7.1 . . 0.5 stop_ save_