################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53314 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MthK pore domain' _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 $chem_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 . _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 '3D (H)CANH' . . . 53314 1 2 '3D (H)CONH' . . . 53314 1 3 '4D (H)CACONH' . . . 53314 1 4 '4D (H)COCANH' . . . 53314 1 5 '4D (H)CXCANH' . . . 53314 1 6 '4D (H)CXCA(CO)NH' . . . 53314 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 $software_1 . . 53314 1 2 $software_2 . . 53314 1 3 $software_3 . . 53314 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 16 16 PHE C C 13 177.88 . . 1 . . . . . 38 PHE C . 53314 1 2 . 1 . 1 16 16 PHE CA C 13 63.05 . . 1 . . . . . 38 PHE CA . 53314 1 3 . 1 . 1 16 16 PHE CB C 13 38.24 . . 1 . . . . . 38 PHE CB . 53314 1 4 . 1 . 1 17 17 HIS H H 1 7.81 . . 1 . . . . . 39 HIS H . 53314 1 5 . 1 . 1 17 17 HIS C C 13 177.93 . . 1 . . . . . 39 HIS C . 53314 1 6 . 1 . 1 17 17 HIS CA C 13 57.87 . . 1 . . . . . 39 HIS CA . 53314 1 7 . 1 . 1 17 17 HIS CB C 13 26.73 . . 1 . . . . . 39 HIS CB . 53314 1 8 . 1 . 1 17 17 HIS N N 15 115.69 . . 1 . . . . . 39 HIS N . 53314 1 9 . 1 . 1 19 19 ILE C C 13 176.83 . . 1 . . . . . 41 ILE C . 53314 1 10 . 1 . 1 19 19 ILE CA C 13 64.17 . . 1 . . . . . 41 ILE CA . 53314 1 11 . 1 . 1 20 20 GLU H H 1 7.24 . . 1 . . . . . 42 GLU H . 53314 1 12 . 1 . 1 20 20 GLU C C 13 177.66 . . 1 . . . . . 42 GLU C . 53314 1 13 . 1 . 1 20 20 GLU CA C 13 54.99 . . 1 . . . . . 42 GLU CA . 53314 1 14 . 1 . 1 20 20 GLU CB C 13 27.56 . . 1 . . . . . 42 GLU CB . 53314 1 15 . 1 . 1 20 20 GLU CG C 13 35.73 . . 1 . . . . . 42 GLU CG . 53314 1 16 . 1 . 1 20 20 GLU N N 15 114.35 . . 1 . . . . . 42 GLU N . 53314 1 17 . 1 . 1 21 21 GLY H H 1 6.67 . . 1 . . . . . 43 GLY H . 53314 1 18 . 1 . 1 21 21 GLY C C 13 174.79 . . 1 . . . . . 43 GLY C . 53314 1 19 . 1 . 1 21 21 GLY CA C 13 46.04 . . 1 . . . . . 43 GLY CA . 53314 1 20 . 1 . 1 21 21 GLY N N 15 106.59 . . 1 . . . . . 43 GLY N . 53314 1 21 . 1 . 1 22 22 GLU H H 1 5.77 . . 1 . . . . . 44 GLU H . 53314 1 22 . 1 . 1 22 22 GLU C C 13 176.02 . . 1 . . . . . 44 GLU C . 53314 1 23 . 1 . 1 22 22 GLU CA C 13 53.72 . . 1 . . . . . 44 GLU CA . 53314 1 24 . 1 . 1 22 22 GLU CB C 13 29.75 . . 1 . . . . . 44 GLU CB . 53314 1 25 . 1 . 1 22 22 GLU CG C 13 34.18 . . 1 . . . . . 44 GLU CG . 53314 1 26 . 1 . 1 22 22 GLU N N 15 116.06 . . 1 . . . . . 44 GLU N . 53314 1 27 . 1 . 1 23 23 SER H H 1 9.37 . . 1 . . . . . 45 SER H . 53314 1 28 . 1 . 1 23 23 SER C C 13 175.67 . . 1 . . . . . 45 SER C . 53314 1 29 . 1 . 1 23 23 SER CA C 13 57.38 . . 1 . . . . . 45 SER CA . 53314 1 30 . 1 . 1 23 23 SER CB C 13 64.67 . . 1 . . . . . 45 SER CB . 53314 1 31 . 1 . 1 23 23 SER N N 15 117.92 . . 1 . . . . . 45 SER N . 53314 1 32 . 1 . 1 24 24 TRP H H 1 9.16 . . 1 . . . . . 46 TRP H . 53314 1 33 . 1 . 1 24 24 TRP C C 13 177.77 . . 1 . . . . . 46 TRP C . 53314 1 34 . 1 . 1 24 24 TRP CA C 13 61.51 . . 1 . . . . . 46 TRP CA . 53314 1 35 . 1 . 1 24 24 TRP CB C 13 28.14 . . 1 . . . . . 46 TRP CB . 53314 1 36 . 1 . 1 24 24 TRP N N 15 124.88 . . 1 . . . . . 46 TRP N . 53314 1 37 . 1 . 1 25 25 THR H H 1 8.60 . . 1 . . . . . 47 THR H . 53314 1 38 . 1 . 1 25 25 THR C C 13 175.72 . . 1 . . . . . 47 THR C . 53314 1 39 . 1 . 1 25 25 THR CA C 13 67.42 . . 1 . . . . . 47 THR CA . 53314 1 40 . 1 . 1 25 25 THR CB C 13 69.29 . . 1 . . . . . 47 THR CB . 53314 1 41 . 1 . 1 25 25 THR CG2 C 13 20.47 . . 1 . . . . . 47 THR CG . 53314 1 42 . 1 . 1 25 25 THR N N 15 114.83 . . 1 . . . . . 47 THR N . 53314 1 43 . 1 . 1 26 26 VAL H H 1 7.62 . . 1 . . . . . 48 VAL H . 53314 1 44 . 1 . 1 26 26 VAL C C 13 177.54 . . 1 . . . . . 48 VAL C . 53314 1 45 . 1 . 1 26 26 VAL CA C 13 66.05 . . 1 . . . . . 48 VAL CA . 53314 1 46 . 1 . 1 26 26 VAL CB C 13 30.13 . . 1 . . . . . 48 VAL CB . 53314 1 47 . 1 . 1 26 26 VAL CG1 C 13 22.48 . . 1 . . . . . 48 VAL CG1 . 53314 1 48 . 1 . 1 26 26 VAL CG2 C 13 22.48 . . 1 . . . . . 48 VAL CG2 . 53314 1 49 . 1 . 1 26 26 VAL N N 15 120.67 . . 1 . . . . . 48 VAL N . 53314 1 50 . 1 . 1 27 27 SER C C 13 176.27 . . 1 . . . . . 49 SER C . 53314 1 51 . 1 . 1 27 27 SER CA C 13 63.23 . . 1 . . . . . 49 SER CA . 53314 1 52 . 1 . 1 28 28 LEU H H 1 8.63 . . 1 . . . . . 50 LEU H . 53314 1 53 . 1 . 1 28 28 LEU CA C 13 57.53 . . 1 . . . . . 50 LEU CA . 53314 1 54 . 1 . 1 28 28 LEU CB C 13 41.35 . . 1 . . . . . 50 LEU CB . 53314 1 55 . 1 . 1 28 28 LEU N N 15 127.68 . . 1 . . . . . 50 LEU N . 53314 1 56 . 1 . 1 37 37 THR C C 13 171.75 . . 1 . . . . . 59 THR C . 53314 1 57 . 1 . 1 37 37 THR CA C 13 63.55 . . 1 . . . . . 59 THR CA . 53314 1 58 . 1 . 1 37 37 THR CB C 13 67.96 . . 1 . . . . . 59 THR CB . 53314 1 59 . 1 . 1 38 38 VAL C C 13 176.63 . . 1 . . . . . 60 VAL C . 53314 1 60 . 1 . 1 38 38 VAL CA C 13 66.09 . . 1 . . . . . 60 VAL CA . 53314 1 61 . 1 . 1 39 39 GLY H H 1 6.96 . . 1 . . . . . 61 GLY H . 53314 1 62 . 1 . 1 39 39 GLY C C 13 173.28 . . 1 . . . . . 61 GLY C . 53314 1 63 . 1 . 1 39 39 GLY CA C 13 46.75 . . 1 . . . . . 61 GLY CA . 53314 1 64 . 1 . 1 39 39 GLY N N 15 99.63 . . 1 . . . . . 61 GLY N . 53314 1 65 . 1 . 1 40 40 TYR H H 1 5.66 . . 1 . . . . . 62 TYR H . 53314 1 66 . 1 . 1 40 40 TYR C C 13 178.63 . . 1 . . . . . 62 TYR C . 53314 1 67 . 1 . 1 40 40 TYR CA C 13 59.18 . . 1 . . . . . 62 TYR CA . 53314 1 68 . 1 . 1 40 40 TYR CB C 13 38.87 . . 1 . . . . . 62 TYR CB . 53314 1 69 . 1 . 1 40 40 TYR N N 15 110.01 . . 1 . . . . . 62 TYR N . 53314 1 70 . 1 . 1 41 41 GLY H H 1 9.59 . . 1 . . . . . 63 GLY H . 53314 1 71 . 1 . 1 41 41 GLY C C 13 175.22 . . 1 . . . . . 63 GLY C . 53314 1 72 . 1 . 1 41 41 GLY CA C 13 44.64 . . 1 . . . . . 63 GLY CA . 53314 1 73 . 1 . 1 41 41 GLY N N 15 100.86 . . 1 . . . . . 63 GLY N . 53314 1 74 . 1 . 1 42 42 ASP H H 1 9.43 . . 1 . . . . . 64 ASP H . 53314 1 75 . 1 . 1 42 42 ASP C C 13 175.58 . . 1 . . . . . 64 ASP C . 53314 1 76 . 1 . 1 42 42 ASP CA C 13 55.11 . . 1 . . . . . 64 ASP CA . 53314 1 77 . 1 . 1 42 42 ASP CB C 13 35.77 . . 1 . . . . . 64 ASP CB . 53314 1 78 . 1 . 1 42 42 ASP N N 15 120.99 . . 1 . . . . . 64 ASP N . 53314 1 79 . 1 . 1 43 43 TYR H H 1 7.32 . . 1 . . . . . 65 TYR H . 53314 1 80 . 1 . 1 43 43 TYR C C 13 174.19 . . 1 . . . . . 65 TYR C . 53314 1 81 . 1 . 1 43 43 TYR CA C 13 57.37 . . 1 . . . . . 65 TYR CA . 53314 1 82 . 1 . 1 43 43 TYR CB C 13 40.27 . . 1 . . . . . 65 TYR CB . 53314 1 83 . 1 . 1 43 43 TYR N N 15 115.76 . . 1 . . . . . 65 TYR N . 53314 1 84 . 1 . 1 44 44 SER H H 1 8.37 . . 1 . . . . . 66 SER H . 53314 1 85 . 1 . 1 44 44 SER C C 13 169.82 . . 1 . . . . . 66 SER C . 53314 1 86 . 1 . 1 44 44 SER CA C 13 56.60 . . 1 . . . . . 66 SER CA . 53314 1 87 . 1 . 1 44 44 SER CB C 13 60.84 . . 1 . . . . . 66 SER CB . 53314 1 88 . 1 . 1 44 44 SER N N 15 115.18 . . 1 . . . . . 66 SER N . 53314 1 89 . 1 . 1 45 45 PRO C C 13 175.82 . . 1 . . . . . 67 PRO C . 53314 1 90 . 1 . 1 45 45 PRO CA C 13 62.33 . . 1 . . . . . 67 PRO CA . 53314 1 91 . 1 . 1 45 45 PRO CB C 13 31.50 . . 1 . . . . . 67 PRO CB . 53314 1 92 . 1 . 1 46 46 SER H H 1 9.75 . . 1 . . . . . 68 SER H . 53314 1 93 . 1 . 1 46 46 SER C C 13 174.65 . . 1 . . . . . 68 SER C . 53314 1 94 . 1 . 1 46 46 SER CA C 13 58.00 . . 1 . . . . . 68 SER CA . 53314 1 95 . 1 . 1 46 46 SER CB C 13 64.71 . . 1 . . . . . 68 SER CB . 53314 1 96 . 1 . 1 46 46 SER N N 15 115.73 . . 1 . . . . . 68 SER N . 53314 1 97 . 1 . 1 47 47 THR H H 1 8.58 . . 1 . . . . . 69 THR H . 53314 1 98 . 1 . 1 47 47 THR C C 13 173.21 . . 1 . . . . . 69 THR C . 53314 1 99 . 1 . 1 47 47 THR CA C 13 58.57 . . 1 . . . . . 69 THR CA . 53314 1 100 . 1 . 1 47 47 THR CG2 C 13 20.99 . . 1 . . . . . 69 THR CG . 53314 1 101 . 1 . 1 47 47 THR N N 15 115.54 . . 1 . . . . . 69 THR N . 53314 1 102 . 1 . 1 48 48 PRO C C 13 178.24 . . 1 . . . . . 70 PRO C . 53314 1 103 . 1 . 1 48 48 PRO CA C 13 65.84 . . 1 . . . . . 70 PRO CA . 53314 1 104 . 1 . 1 49 49 LEU H H 1 8.70 . . 1 . . . . . 71 LEU H . 53314 1 105 . 1 . 1 49 49 LEU C C 13 178.57 . . 1 . . . . . 71 LEU C . 53314 1 106 . 1 . 1 49 49 LEU CA C 13 58.16 . . 1 . . . . . 71 LEU CA . 53314 1 107 . 1 . 1 49 49 LEU CB C 13 40.22 . . 1 . . . . . 71 LEU CB . 53314 1 108 . 1 . 1 49 49 LEU N N 15 116.51 . . 1 . . . . . 71 LEU N . 53314 1 109 . 1 . 1 50 50 GLY H H 1 8.13 . . 1 . . . . . 72 GLY H . 53314 1 110 . 1 . 1 50 50 GLY C C 13 177.87 . . 1 . . . . . 72 GLY C . 53314 1 111 . 1 . 1 50 50 GLY CA C 13 46.86 . . 1 . . . . . 72 GLY CA . 53314 1 112 . 1 . 1 50 50 GLY N N 15 106.61 . . 1 . . . . . 72 GLY N . 53314 1 113 . 1 . 1 51 51 MET H H 1 8.69 . . 1 . . . . . 73 MET H . 53314 1 114 . 1 . 1 51 51 MET C C 13 177.66 . . 1 . . . . . 73 MET C . 53314 1 115 . 1 . 1 51 51 MET CA C 13 60.72 . . 1 . . . . . 73 MET CA . 53314 1 116 . 1 . 1 51 51 MET CB C 13 30.13 . . 1 . . . . . 73 MET CB . 53314 1 117 . 1 . 1 51 51 MET CG C 13 32.34 . . 1 . . . . . 73 MET CG . 53314 1 118 . 1 . 1 51 51 MET N N 15 126.67 . . 1 . . . . . 73 MET N . 53314 1 119 . 1 . 1 52 52 TYR H H 1 8.34 . . 1 . . . . . 74 TYR H . 53314 1 120 . 1 . 1 52 52 TYR C C 13 178.75 . . 1 . . . . . 74 TYR C . 53314 1 121 . 1 . 1 52 52 TYR CA C 13 63.08 . . 1 . . . . . 74 TYR CA . 53314 1 122 . 1 . 1 52 52 TYR CB C 13 37.57 . . 1 . . . . . 74 TYR CB . 53314 1 123 . 1 . 1 52 52 TYR N N 15 118.11 . . 1 . . . . . 74 TYR N . 53314 1 124 . 1 . 1 53 53 PHE H H 1 9.28 . . 1 . . . . . 75 PHE H . 53314 1 125 . 1 . 1 53 53 PHE CA C 13 60.03 . . 1 . . . . . 75 PHE CA . 53314 1 126 . 1 . 1 53 53 PHE CB C 13 38.14 . . 1 . . . . . 75 PHE CB . 53314 1 127 . 1 . 1 53 53 PHE N N 15 119.74 . . 1 . . . . . 75 PHE N . 53314 1 128 . 1 . 1 64 64 THR C C 13 175.16 . . 1 . . . . . 86 THR C . 53314 1 129 . 1 . 1 64 64 THR CA C 13 66.15 . . 1 . . . . . 86 THR CA . 53314 1 130 . 1 . 1 64 64 THR CB C 13 69.76 . . 1 . . . . . 86 THR CB . 53314 1 131 . 1 . 1 64 64 THR CG2 C 13 21.00 . . 1 . . . . . 86 THR CG . 53314 1 132 . 1 . 1 65 65 PHE H H 1 8.48 . . 1 . . . . . 87 PHE H . 53314 1 133 . 1 . 1 65 65 PHE C C 13 175.55 . . 1 . . . . . 87 PHE C . 53314 1 134 . 1 . 1 65 65 PHE CA C 13 62.11 . . 1 . . . . . 87 PHE CA . 53314 1 135 . 1 . 1 65 65 PHE CB C 13 38.22 . . 1 . . . . . 87 PHE CB . 53314 1 136 . 1 . 1 65 65 PHE N N 15 120.21 . . 1 . . . . . 87 PHE N . 53314 1 137 . 1 . 1 66 66 ALA H H 1 7.81 . . 1 . . . . . 88 ALA H . 53314 1 138 . 1 . 1 66 66 ALA C C 13 180.66 . . 1 . . . . . 88 ALA C . 53314 1 139 . 1 . 1 66 66 ALA CA C 13 55.05 . . 1 . . . . . 88 ALA CA . 53314 1 140 . 1 . 1 66 66 ALA CB C 13 16.94 . . 1 . . . . . 88 ALA CB . 53314 1 141 . 1 . 1 66 66 ALA N N 15 118.71 . . 1 . . . . . 88 ALA N . 53314 1 142 . 1 . 1 67 67 VAL H H 1 7.77 . . 1 . . . . . 89 VAL H . 53314 1 143 . 1 . 1 67 67 VAL C C 13 177.16 . . 1 . . . . . 89 VAL C . 53314 1 144 . 1 . 1 67 67 VAL CA C 13 64.71 . . 1 . . . . . 89 VAL CA . 53314 1 145 . 1 . 1 67 67 VAL CB C 13 33.66 . . 1 . . . . . 89 VAL CB . 53314 1 146 . 1 . 1 67 67 VAL N N 15 116.68 . . 1 . . . . . 89 VAL N . 53314 1 stop_ save_