################################### # 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_chemshift_D39AIscUwHscB _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemshift_D39AIscUwHscB _Assigned_chem_shift_list.Entry_ID 15967 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Resonance assignment of IscU(D39A) complexed with HscB' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY HSQC' . . . 15967 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 15967 1 2 $SPARKY . . 15967 1 3 $VNMRJ . . 15967 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 6 6 LYS H H 1 8.205 0.02 . 1 . . . . 6 LYS H . 15967 1 2 . 1 1 6 6 LYS N N 15 122.71 0.2 . 1 . . . . 6 LYS N . 15967 1 3 . 1 1 7 7 VAL H H 1 8.142 0.02 . 1 . . . . 7 VAL H . 15967 1 4 . 1 1 7 7 VAL N N 15 123.552 0.2 . 1 . . . . 7 VAL N . 15967 1 5 . 1 1 8 8 ILE H H 1 8.164 0.02 . 1 . . . . 8 ILE H . 15967 1 6 . 1 1 8 8 ILE N N 15 125.631 0.2 . 1 . . . . 8 ILE N . 15967 1 7 . 1 1 9 9 ASP H H 1 8.226 0.02 . 1 . . . . 9 ASP H . 15967 1 8 . 1 1 9 9 ASP N N 15 125.046 0.2 . 1 . . . . 9 ASP N . 15967 1 9 . 1 1 15 15 ARG H H 1 9.268 0.02 . 1 . . . . 15 ARG H . 15967 1 10 . 1 1 15 15 ARG N N 15 123.996 0.2 . 1 . . . . 15 ARG N . 15967 1 11 . 1 1 16 16 ASN H H 1 8.201 0.02 . 1 . . . . 16 ASN H . 15967 1 12 . 1 1 16 16 ASN N N 15 109.952 0.2 . 1 . . . . 16 ASN N . 15967 1 13 . 1 1 17 17 VAL H H 1 7.55 0.02 . 1 . . . . 17 VAL H . 15967 1 14 . 1 1 17 17 VAL N N 15 118.752 0.2 . 1 . . . . 17 VAL N . 15967 1 15 . 1 1 18 18 GLY H H 1 8.575 0.02 . 1 . . . . 18 GLY H . 15967 1 16 . 1 1 18 18 GLY N N 15 115.972 0.2 . 1 . . . . 18 GLY N . 15967 1 17 . 1 1 19 19 SER H H 1 7.949 0.02 . 1 . . . . 19 SER H . 15967 1 18 . 1 1 19 19 SER N N 15 112.611 0.2 . 1 . . . . 19 SER N . 15967 1 19 . 1 1 20 20 PHE H H 1 8.829 0.02 . 1 . . . . 20 PHE H . 15967 1 20 . 1 1 20 20 PHE N N 15 121.528 0.2 . 1 . . . . 20 PHE N . 15967 1 21 . 1 1 21 21 ASP H H 1 8.171 0.02 . 1 . . . . 21 ASP H . 15967 1 22 . 1 1 21 21 ASP N N 15 120.993 0.2 . 1 . . . . 21 ASP N . 15967 1 23 . 1 1 22 22 ASN H H 1 8.192 0.02 . 1 . . . . 22 ASN H . 15967 1 24 . 1 1 22 22 ASN N N 15 122.064 0.2 . 1 . . . . 22 ASN N . 15967 1 25 . 1 1 24 24 ASP H H 1 7.439 0.02 . 1 . . . . 24 ASP H . 15967 1 26 . 1 1 24 24 ASP N N 15 123.108 0.2 . 1 . . . . 24 ASP N . 15967 1 27 . 1 1 26 26 ASN H H 1 8.737 0.02 . 1 . . . . 26 ASN H . 15967 1 28 . 1 1 26 26 ASN N N 15 116.526 0.2 . 1 . . . . 26 ASN N . 15967 1 29 . 1 1 27 27 VAL H H 1 7.324 0.02 . 1 . . . . 27 VAL H . 15967 1 30 . 1 1 27 27 VAL N N 15 119.633 0.2 . 1 . . . . 27 VAL N . 15967 1 31 . 1 1 28 28 GLY H H 1 8.766 0.02 . 1 . . . . 28 GLY H . 15967 1 32 . 1 1 28 28 GLY N N 15 112.962 0.2 . 1 . . . . 28 GLY N . 15967 1 33 . 1 1 29 29 SER H H 1 10.434 0.02 . 1 . . . . 29 SER H . 15967 1 34 . 1 1 29 29 SER N N 15 121.682 0.2 . 1 . . . . 29 SER N . 15967 1 35 . 1 1 38 38 GLY H H 1 7.834 0.02 . 1 . . . . 38 GLY H . 15967 1 36 . 1 1 38 38 GLY N N 15 109.545 0.2 . 1 . . . . 38 GLY N . 15967 1 37 . 1 1 39 39 ALA H H 1 7.444 0.02 . 1 . . . . 39 ALA H . 15967 1 38 . 1 1 39 39 ALA N N 15 121.211 0.2 . 1 . . . . 39 ALA N . 15967 1 39 . 1 1 41 41 MET H H 1 8.991 0.02 . 1 . . . . 41 MET H . 15967 1 40 . 1 1 41 41 MET N N 15 127.068 0.2 . 1 . . . . 41 MET N . 15967 1 41 . 1 1 45 45 ILE H H 1 9.126 0.02 . 1 . . . . 45 ILE H . 15967 1 42 . 1 1 45 45 ILE N N 15 113.298 0.2 . 1 . . . . 45 ILE N . 15967 1 43 . 1 1 46 46 LYS H H 1 8.233 0.02 . 1 . . . . 46 LYS H . 15967 1 44 . 1 1 46 46 LYS N N 15 124.334 0.2 . 1 . . . . 46 LYS N . 15967 1 45 . 1 1 47 47 VAL H H 1 8.497 0.02 . 1 . . . . 47 VAL H . 15967 1 46 . 1 1 47 47 VAL N N 15 129.115 0.2 . 1 . . . . 47 VAL N . 15967 1 47 . 1 1 48 48 ASN H H 1 8.874 0.02 . 1 . . . . 48 ASN H . 15967 1 48 . 1 1 48 48 ASN N N 15 126.985 0.2 . 1 . . . . 48 ASN N . 15967 1 49 . 1 1 49 49 ASP H H 1 8.367 0.02 . 1 . . . . 49 ASP H . 15967 1 50 . 1 1 49 49 ASP N N 15 117.552 0.2 . 1 . . . . 49 ASP N . 15967 1 51 . 1 1 51 51 GLY H H 1 8.006 0.02 . 1 . . . . 51 GLY H . 15967 1 52 . 1 1 51 51 GLY N N 15 108.362 0.2 . 1 . . . . 51 GLY N . 15967 1 53 . 1 1 52 52 ILE H H 1 7.483 0.02 . 1 . . . . 52 ILE H . 15967 1 54 . 1 1 52 52 ILE N N 15 120.541 0.2 . 1 . . . . 52 ILE N . 15967 1 55 . 1 1 53 53 ILE H H 1 8.675 0.02 . 1 . . . . 53 ILE H . 15967 1 56 . 1 1 53 53 ILE N N 15 127.744 0.2 . 1 . . . . 53 ILE N . 15967 1 57 . 1 1 54 54 GLU H H 1 8.869 0.02 . 1 . . . . 54 GLU H . 15967 1 58 . 1 1 54 54 GLU N N 15 130.878 0.2 . 1 . . . . 54 GLU N . 15967 1 59 . 1 1 55 55 ASP H H 1 7.991 0.02 . 1 . . . . 55 ASP H . 15967 1 60 . 1 1 55 55 ASP N N 15 116.58 0.2 . 1 . . . . 55 ASP N . 15967 1 61 . 1 1 56 56 ALA H H 1 8.914 0.02 . 1 . . . . 56 ALA H . 15967 1 62 . 1 1 56 56 ALA N N 15 124.088 0.2 . 1 . . . . 56 ALA N . 15967 1 63 . 1 1 57 57 ARG H H 1 8.773 0.02 . 1 . . . . 57 ARG H . 15967 1 64 . 1 1 57 57 ARG N N 15 118.782 0.2 . 1 . . . . 57 ARG N . 15967 1 65 . 1 1 58 58 PHE H H 1 8.367 0.02 . 1 . . . . 58 PHE H . 15967 1 66 . 1 1 58 58 PHE N N 15 117.552 0.2 . 1 . . . . 58 PHE N . 15967 1 67 . 1 1 69 69 SER H H 1 7.446 0.02 . 1 . . . . 69 SER H . 15967 1 68 . 1 1 69 69 SER N N 15 112.72 0.2 . 1 . . . . 69 SER N . 15967 1 69 . 1 1 70 70 SER H H 1 7.006 0.02 . 1 . . . . 70 SER H . 15967 1 70 . 1 1 70 70 SER N N 15 115.356 0.2 . 1 . . . . 70 SER N . 15967 1 71 . 1 1 71 71 SER H H 1 7.492 0.02 . 1 . . . . 71 SER H . 15967 1 72 . 1 1 71 71 SER N N 15 117.872 0.2 . 1 . . . . 71 SER N . 15967 1 73 . 1 1 72 72 LEU H H 1 7.802 0.02 . 1 . . . . 72 LEU H . 15967 1 74 . 1 1 72 72 LEU N N 15 118.987 0.2 . 1 . . . . 72 LEU N . 15967 1 75 . 1 1 73 73 VAL H H 1 7.397 0.02 . 1 . . . . 73 VAL H . 15967 1 76 . 1 1 73 73 VAL N N 15 114.483 0.2 . 1 . . . . 73 VAL N . 15967 1 77 . 1 1 74 74 THR H H 1 7.661 0.02 . 1 . . . . 74 THR H . 15967 1 78 . 1 1 74 74 THR N N 15 110.116 0.2 . 1 . . . . 74 THR N . 15967 1 79 . 1 1 75 75 GLU H H 1 7.209 0.02 . 1 . . . . 75 GLU H . 15967 1 80 . 1 1 75 75 GLU N N 15 118.024 0.2 . 1 . . . . 75 GLU N . 15967 1 81 . 1 1 76 76 TRP H H 1 8.605 0.02 . 1 . . . . 76 TRP H . 15967 1 82 . 1 1 76 76 TRP N N 15 120.726 0.2 . 1 . . . . 76 TRP N . 15967 1 83 . 1 1 77 77 VAL H H 1 8.078 0.02 . 1 . . . . 77 VAL H . 15967 1 84 . 1 1 77 77 VAL N N 15 108.241 0.2 . 1 . . . . 77 VAL N . 15967 1 85 . 1 1 78 78 LYS H H 1 6.632 0.02 . 1 . . . . 78 LYS H . 15967 1 86 . 1 1 78 78 LYS N N 15 118.616 0.2 . 1 . . . . 78 LYS N . 15967 1 87 . 1 1 79 79 GLY H H 1 9.39 0.02 . 1 . . . . 79 GLY H . 15967 1 88 . 1 1 79 79 GLY N N 15 113.186 0.2 . 1 . . . . 79 GLY N . 15967 1 89 . 1 1 80 80 LYS H H 1 7.868 0.02 . 1 . . . . 80 LYS H . 15967 1 90 . 1 1 80 80 LYS N N 15 120.882 0.2 . 1 . . . . 80 LYS N . 15967 1 91 . 1 1 81 81 SER H H 1 8.958 0.02 . 1 . . . . 81 SER H . 15967 1 92 . 1 1 81 81 SER N N 15 116.803 0.2 . 1 . . . . 81 SER N . 15967 1 93 . 1 1 82 82 LEU H H 1 7.976 0.02 . 1 . . . . 82 LEU H . 15967 1 94 . 1 1 82 82 LEU N N 15 119.164 0.2 . 1 . . . . 82 LEU N . 15967 1 95 . 1 1 83 83 ASP H H 1 8.083 0.02 . 1 . . . . 83 ASP H . 15967 1 96 . 1 1 83 83 ASP N N 15 116.691 0.2 . 1 . . . . 83 ASP N . 15967 1 97 . 1 1 84 84 GLU H H 1 7.756 0.02 . 1 . . . . 84 GLU H . 15967 1 98 . 1 1 84 84 GLU N N 15 121.423 0.2 . 1 . . . . 84 GLU N . 15967 1 99 . 1 1 85 85 ALA H H 1 8.605 0.02 . 1 . . . . 85 ALA H . 15967 1 100 . 1 1 85 85 ALA N N 15 123.244 0.2 . 1 . . . . 85 ALA N . 15967 1 101 . 1 1 86 86 GLN H H 1 7.85 0.02 . 1 . . . . 86 GLN H . 15967 1 102 . 1 1 86 86 GLN N N 15 116.313 0.2 . 1 . . . . 86 GLN N . 15967 1 103 . 1 1 91 91 THR H H 1 7.109 0.02 . 1 . . . . 91 THR H . 15967 1 104 . 1 1 91 91 THR N N 15 110.369 0.2 . 1 . . . . 91 THR N . 15967 1 105 . 1 1 92 92 ASP H H 1 7.059 0.02 . 1 . . . . 92 ASP H . 15967 1 106 . 1 1 92 92 ASP N N 15 122.548 0.2 . 1 . . . . 92 ASP N . 15967 1 107 . 1 1 93 93 ILE H H 1 7.042 0.02 . 1 . . . . 93 ILE H . 15967 1 108 . 1 1 93 93 ILE N N 15 121.146 0.2 . 1 . . . . 93 ILE N . 15967 1 109 . 1 1 94 94 ALA H H 1 8.217 0.02 . 1 . . . . 94 ALA H . 15967 1 110 . 1 1 94 94 ALA N N 15 119.359 0.2 . 1 . . . . 94 ALA N . 15967 1 111 . 1 1 95 95 GLU H H 1 8.001 0.02 . 1 . . . . 95 GLU H . 15967 1 112 . 1 1 95 95 GLU N N 15 117.008 0.2 . 1 . . . . 95 GLU N . 15967 1 113 . 1 1 96 96 GLU H H 1 7.595 0.02 . 1 . . . . 96 GLU H . 15967 1 114 . 1 1 96 96 GLU N N 15 121.095 0.2 . 1 . . . . 96 GLU N . 15967 1 115 . 1 1 97 97 LEU H H 1 7.303 0.02 . 1 . . . . 97 LEU H . 15967 1 116 . 1 1 97 97 LEU N N 15 113.251 0.2 . 1 . . . . 97 LEU N . 15967 1 117 . 1 1 98 98 GLU H H 1 7.714 0.02 . 1 . . . . 98 GLU H . 15967 1 118 . 1 1 98 98 GLU N N 15 119.47 0.2 . 1 . . . . 98 GLU N . 15967 1 119 . 1 1 99 99 LEU H H 1 7.801 0.02 . 1 . . . . 99 LEU H . 15967 1 120 . 1 1 99 99 LEU N N 15 117.641 0.2 . 1 . . . . 99 LEU N . 15967 1 121 . 1 1 102 102 VAL H H 1 7.574 0.02 . 1 . . . . 102 VAL H . 15967 1 122 . 1 1 102 102 VAL N N 15 111.051 0.2 . 1 . . . . 102 VAL N . 15967 1 123 . 1 1 103 103 LYS H H 1 8.058 0.02 . 1 . . . . 103 LYS H . 15967 1 124 . 1 1 103 103 LYS N N 15 117.194 0.2 . 1 . . . . 103 LYS N . 15967 1 125 . 1 1 104 104 ILE H H 1 7.531 0.02 . 1 . . . . 104 ILE H . 15967 1 126 . 1 1 104 104 ILE N N 15 123.301 0.2 . 1 . . . . 104 ILE N . 15967 1 127 . 1 1 107 107 SER H H 1 7.366 0.02 . 1 . . . . 107 SER H . 15967 1 128 . 1 1 107 107 SER N N 15 113.88 0.2 . 1 . . . . 107 SER N . 15967 1 129 . 1 1 108 108 ILE H H 1 6.75 0.02 . 1 . . . . 108 ILE H . 15967 1 130 . 1 1 108 108 ILE N N 15 127.175 0.2 . 1 . . . . 108 ILE N . 15967 1 131 . 1 1 109 109 LEU H H 1 7.874 0.02 . 1 . . . . 109 LEU H . 15967 1 132 . 1 1 109 109 LEU N N 15 119.933 0.2 . 1 . . . . 109 LEU N . 15967 1 133 . 1 1 116 116 ALA H H 1 8.504 0.02 . 1 . . . . 116 ALA H . 15967 1 134 . 1 1 116 116 ALA N N 15 123.571 0.2 . 1 . . . . 116 ALA N . 15967 1 135 . 1 1 119 119 ALA H H 1 8.017 0.02 . 1 . . . . 119 ALA H . 15967 1 136 . 1 1 119 119 ALA N N 15 121.901 0.2 . 1 . . . . 119 ALA N . 15967 1 137 . 1 1 120 120 ASP H H 1 8.231 0.02 . 1 . . . . 120 ASP H . 15967 1 138 . 1 1 120 120 ASP N N 15 120.402 0.2 . 1 . . . . 120 ASP N . 15967 1 139 . 1 1 121 121 TYR H H 1 8.193 0.02 . 1 . . . . 121 TYR H . 15967 1 140 . 1 1 121 121 TYR N N 15 119.972 0.2 . 1 . . . . 121 TYR N . 15967 1 141 . 1 1 122 122 LYS H H 1 8.61 0.02 . 1 . . . . 122 LYS H . 15967 1 142 . 1 1 122 122 LYS N N 15 118.122 0.2 . 1 . . . . 122 LYS N . 15967 1 143 . 1 1 123 123 SER H H 1 8.172 0.02 . 1 . . . . 123 SER H . 15967 1 144 . 1 1 123 123 SER N N 15 115.613 0.2 . 1 . . . . 123 SER N . 15967 1 145 . 1 1 124 124 LYS H H 1 7.49 0.02 . 1 . . . . 124 LYS H . 15967 1 146 . 1 1 124 124 LYS N N 15 122.041 0.2 . 1 . . . . 124 LYS N . 15967 1 147 . 1 1 125 125 ARG H H 1 7.399 0.02 . 1 . . . . 125 ARG H . 15967 1 148 . 1 1 125 125 ARG N N 15 118.111 0.2 . 1 . . . . 125 ARG N . 15967 1 149 . 1 1 126 126 GLU H H 1 7.684 0.02 . 1 . . . . 126 GLU H . 15967 1 150 . 1 1 126 126 GLU N N 15 120.188 0.2 . 1 . . . . 126 GLU N . 15967 1 151 . 1 1 127 127 ALA H H 1 7.912 0.02 . 1 . . . . 127 ALA H . 15967 1 152 . 1 1 127 127 ALA N N 15 125.256 0.2 . 1 . . . . 127 ALA N . 15967 1 153 . 1 1 128 128 LYS H H 1 7.719 0.02 . 1 . . . . 128 LYS H . 15967 1 154 . 1 1 128 128 LYS N N 15 126.709 0.2 . 1 . . . . 128 LYS N . 15967 1 stop_ save_