################################### # 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 51181 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'KcsA E71V pH 7.4, 100 mM K+ assignments' _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 HNCO' . . . 51181 1 2 '3D HNCA' . . . 51181 1 3 '2D CC' . . . 51181 1 4 '2D NH' . . . 51181 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 . . 51181 1 2 $software_2 . . 51181 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 42 42 ALA H H 1 9.46 0.03 . . . . . . . 42 ALA H . 51181 1 2 . 1 . 1 42 42 ALA C C 13 179.81 0.3 . . . . . . . 42 ALA C . 51181 1 3 . 1 . 1 42 42 ALA CA C 13 54.83 0.3 . . . . . . . 42 ALA CA . 51181 1 4 . 1 . 1 42 42 ALA N N 15 121.06 0.5 . . . . . . . 42 ALA N . 51181 1 5 . 1 . 1 43 43 GLY H H 1 9.21 0.03 . . . . . . . 43 GLY H . 51181 1 6 . 1 . 1 43 43 GLY C C 13 175.9 0.3 . . . . . . . 43 GLY C . 51181 1 7 . 1 . 1 43 43 GLY CA C 13 47.3 0.3 . . . . . . . 43 GLY CA . 51181 1 8 . 1 . 1 43 43 GLY N N 15 109.78 0.5 . . . . . . . 43 GLY N . 51181 1 9 . 1 . 1 44 44 SER H H 1 7.59 0.03 . . . . . . . 44 SER H . 51181 1 10 . 1 . 1 44 44 SER C C 13 174.32 0.3 . . . . . . . 44 SER C . 51181 1 11 . 1 . 1 44 44 SER CA C 13 64.8 0.3 . . . . . . . 44 SER CA . 51181 1 12 . 1 . 1 44 44 SER CB C 13 63.1 0.3 . . . . . . . 44 SER CB . 51181 1 13 . 1 . 1 44 44 SER N N 15 115.52 0.5 . . . . . . . 44 SER N . 51181 1 14 . 1 . 1 45 45 TYR H H 1 7.04 0.03 . . . . . . . 45 TYR H . 51181 1 15 . 1 . 1 45 45 TYR CA C 13 61.98 0.3 . . . . . . . 45 TYR CA . 51181 1 16 . 1 . 1 45 45 TYR N N 15 120.26 0.5 . . . . . . . 45 TYR N . 51181 1 17 . 1 . 1 48 48 VAL H H 1 7.12 0.03 . . . . . . . 48 VAL H . 51181 1 18 . 1 . 1 48 48 VAL C C 13 178.5 0.3 . . . . . . . 48 VAL C . 51181 1 19 . 1 . 1 48 48 VAL CA C 13 66.03 0.3 . . . . . . . 48 VAL CA . 51181 1 20 . 1 . 1 48 48 VAL CB C 13 31.36 0.3 . . . . . . . 48 VAL CB . 51181 1 21 . 1 . 1 48 48 VAL N N 15 116.64 0.5 . . . . . . . 48 VAL N . 51181 1 22 . 1 . 1 54 54 ALA H H 1 7.89 0.03 . . . . . . . 54 ALA H . 51181 1 23 . 1 . 1 54 54 ALA C C 13 176.5 0.3 . . . . . . . 54 ALA C . 51181 1 24 . 1 . 1 54 54 ALA CA C 13 50.34 0.3 . . . . . . . 54 ALA CA . 51181 1 25 . 1 . 1 54 54 ALA CB C 13 18.19 0.3 . . . . . . . 54 ALA CB . 51181 1 26 . 1 . 1 54 54 ALA N N 15 126.12 0.5 . . . . . . . 54 ALA N . 51181 1 27 . 1 . 1 55 55 PRO CA C 13 63.83 0.3 . . . . . . . 55 PRO CA . 51181 1 28 . 1 . 1 55 55 PRO CB C 13 31.47 0.3 . . . . . . . 55 PRO CB . 51181 1 29 . 1 . 1 55 55 PRO CD C 13 50.4 0.3 . . . . . . . 55 PRO CD . 51181 1 30 . 1 . 1 56 56 GLY H H 1 8.83 0.03 . . . . . . . 56 GLY H . 51181 1 31 . 1 . 1 56 56 GLY CA C 13 47.53 0.3 . . . . . . . 56 GLY CA . 51181 1 32 . 1 . 1 56 56 GLY N N 15 112.36 0.5 . . . . . . . 56 GLY N . 51181 1 33 . 1 . 1 57 57 ALA H H 1 7.50 0.03 . . . . . . . 57 ALA H . 51181 1 34 . 1 . 1 57 57 ALA C C 13 178.4 0.3 . . . . . . . 57 ALA C . 51181 1 35 . 1 . 1 57 57 ALA CA C 13 53.47 0.3 . . . . . . . 57 ALA CA . 51181 1 36 . 1 . 1 57 57 ALA N N 15 121.55 0.5 . . . . . . . 57 ALA N . 51181 1 37 . 1 . 1 59 59 LEU C C 13 174.99 0.3 . . . . . . . 59 LEU C . 51181 1 38 . 1 . 1 59 59 LEU CA C 13 53.52 0.3 . . . . . . . 59 LEU CA . 51181 1 39 . 1 . 1 59 59 LEU CB C 13 39.76 0.3 . . . . . . . 59 LEU CB . 51181 1 40 . 1 . 1 59 59 LEU CG C 13 25.05 0.3 . . . . . . . 59 LEU CG . 51181 1 41 . 1 . 1 60 60 ILE H H 1 7.00 0.03 . . . . . . . 60 ILE H . 51181 1 42 . 1 . 1 60 60 ILE C C 13 174.5 0.3 . . . . . . . 60 ILE C . 51181 1 43 . 1 . 1 60 60 ILE CA C 13 61.72 0.3 . . . . . . . 60 ILE CA . 51181 1 44 . 1 . 1 60 60 ILE N N 15 106.45 0.5 . . . . . . . 60 ILE N . 51181 1 45 . 1 . 1 61 61 THR H H 1 7.40 0.03 . . . . . . . 61 THR H . 51181 1 46 . 1 . 1 61 61 THR C C 13 173.52 0.3 . . . . . . . 61 THR C . 51181 1 47 . 1 . 1 61 61 THR CA C 13 59.15 0.3 . . . . . . . 61 THR CA . 51181 1 48 . 1 . 1 61 61 THR CB C 13 71.74 0.3 . . . . . . . 61 THR CB . 51181 1 49 . 1 . 1 61 61 THR N N 15 110.4 0.5 . . . . . . . 61 THR N . 51181 1 50 . 1 . 1 62 62 TYR H H 1 10.18 0.03 . . . . . . . 62 TYR H . 51181 1 51 . 1 . 1 62 62 TYR C C 13 173.9 0.3 . . . . . . . 62 TYR C . 51181 1 52 . 1 . 1 62 62 TYR CA C 13 64.19 0.3 . . . . . . . 62 TYR CA . 51181 1 53 . 1 . 1 62 62 TYR CB C 13 36.72 0.3 . . . . . . . 62 TYR CB . 51181 1 54 . 1 . 1 62 62 TYR N N 15 124.35 0.5 . . . . . . . 62 TYR N . 51181 1 55 . 1 . 1 64 64 ARG H H 1 7.01 0.03 . . . . . . . 64 ARG H . 51181 1 56 . 1 . 1 64 64 ARG CA C 13 60.2 0.3 . . . . . . . 64 ARG CA . 51181 1 57 . 1 . 1 64 64 ARG CB C 13 31.4 0.3 . . . . . . . 64 ARG CB . 51181 1 58 . 1 . 1 64 64 ARG N N 15 113.38 0.5 . . . . . . . 64 ARG N . 51181 1 59 . 1 . 1 66 66 LEU H H 1 8.89 0.03 . . . . . . . 66 LEU H . 51181 1 60 . 1 . 1 66 66 LEU CA C 13 58.31 0.3 . . . . . . . 66 LEU CA . 51181 1 61 . 1 . 1 66 66 LEU N N 15 121.38 0.5 . . . . . . . 66 LEU N . 51181 1 62 . 1 . 1 67 67 TRP H H 1 8.89 0.03 . . . . . . . 67 TRP H . 51181 1 63 . 1 . 1 67 67 TRP HE1 H 1 11.91 0.03 . . . . . . . 67 TRP HE1 . 51181 1 64 . 1 . 1 67 67 TRP CA C 13 58.31 0.3 . . . . . . . 67 TRP CA . 51181 1 65 . 1 . 1 67 67 TRP N N 15 121.38 0.5 . . . . . . . 67 TRP N . 51181 1 66 . 1 . 1 67 67 TRP NE1 N 15 133.18 0.5 . . . . . . . 67 TRP NE1 . 51181 1 67 . 1 . 1 68 68 TRP H H 1 8.56 0.03 . . . . . . . 68 TRP H . 51181 1 68 . 1 . 1 68 68 TRP C C 13 179.4 0.3 . . . . . . . 68 TRP C . 51181 1 69 . 1 . 1 68 68 TRP CA C 13 60.83 0.3 . . . . . . . 68 TRP CA . 51181 1 70 . 1 . 1 68 68 TRP N N 15 119.26 0.5 . . . . . . . 68 TRP N . 51181 1 71 . 1 . 1 69 69 SER H H 1 9.85 0.03 . . . . . . . 69 SER H . 51181 1 72 . 1 . 1 69 69 SER C C 13 176.14 0.3 . . . . . . . 69 SER C . 51181 1 73 . 1 . 1 69 69 SER CA C 13 63.34 0.3 . . . . . . . 69 SER CA . 51181 1 74 . 1 . 1 69 69 SER CB C 13 60.81 0.3 . . . . . . . 69 SER CB . 51181 1 75 . 1 . 1 69 69 SER N N 15 123.14 0.5 . . . . . . . 69 SER N . 51181 1 76 . 1 . 1 70 70 VAL H H 1 7.44 0.03 . . . . . . . 70 VAL H . 51181 1 77 . 1 . 1 70 70 VAL CA C 13 66.5 0.3 . . . . . . . 70 VAL CA . 51181 1 78 . 1 . 1 70 70 VAL N N 15 124.24 0.5 . . . . . . . 70 VAL N . 51181 1 79 . 1 . 1 72 72 THR C C 13 174.9 0.3 . . . . . . . 72 THR C . 51181 1 80 . 1 . 1 72 72 THR CA C 13 67.45 0.3 . . . . . . . 72 THR CA . 51181 1 81 . 1 . 1 72 72 THR CB C 13 68.8 0.3 . . . . . . . 72 THR CB . 51181 1 82 . 1 . 1 73 73 ALA H H 1 8.11 0.03 . . . . . . . 73 ALA H . 51181 1 83 . 1 . 1 73 73 ALA C C 13 176.55 0.3 . . . . . . . 73 ALA C . 51181 1 84 . 1 . 1 73 73 ALA CA C 13 55.56 0.3 . . . . . . . 73 ALA CA . 51181 1 85 . 1 . 1 73 73 ALA N N 15 124.11 0.5 . . . . . . . 73 ALA N . 51181 1 86 . 1 . 1 74 74 THR H H 1 7.02 0.03 . . . . . . . 74 THR H . 51181 1 87 . 1 . 1 74 74 THR C C 13 176.6 0.3 . . . . . . . 74 THR C . 51181 1 88 . 1 . 1 74 74 THR CA C 13 61.72 0.3 . . . . . . . 74 THR CA . 51181 1 89 . 1 . 1 74 74 THR CB C 13 70.49 0.3 . . . . . . . 74 THR CB . 51181 1 90 . 1 . 1 74 74 THR N N 15 99.45 0.5 . . . . . . . 74 THR N . 51181 1 91 . 1 . 1 75 75 THR H H 1 7.71 0.03 . . . . . . . 75 THR H . 51181 1 92 . 1 . 1 75 75 THR C C 13 172.9 0.3 . . . . . . . 75 THR C . 51181 1 93 . 1 . 1 75 75 THR CA C 13 63.71 0.3 . . . . . . . 75 THR CA . 51181 1 94 . 1 . 1 75 75 THR CB C 13 68.93 0.3 . . . . . . . 75 THR CB . 51181 1 95 . 1 . 1 75 75 THR N N 15 111.3 0.5 . . . . . . . 75 THR N . 51181 1 96 . 1 . 1 76 76 VAL H H 1 7.24 0.03 . . . . . . . 76 VAL H . 51181 1 97 . 1 . 1 76 76 VAL C C 13 180.0 0.3 . . . . . . . 76 VAL C . 51181 1 98 . 1 . 1 76 76 VAL CA C 13 66.41 0.3 . . . . . . . 76 VAL CA . 51181 1 99 . 1 . 1 76 76 VAL N N 15 122.8 0.5 . . . . . . . 76 VAL N . 51181 1 100 . 1 . 1 77 77 GLY H H 1 7.71 0.03 . . . . . . . 77 GLY H . 51181 1 101 . 1 . 1 77 77 GLY C C 13 175.1 0.3 . . . . . . . 77 GLY C . 51181 1 102 . 1 . 1 77 77 GLY CA C 13 48.55 0.3 . . . . . . . 77 GLY CA . 51181 1 103 . 1 . 1 77 77 GLY N N 15 102.43 0.5 . . . . . . . 77 GLY N . 51181 1 104 . 1 . 1 78 78 TYR H H 1 5.85 0.03 . . . . . . . 78 TYR H . 51181 1 105 . 1 . 1 78 78 TYR C C 13 178.2 0.3 . . . . . . . 78 TYR C . 51181 1 106 . 1 . 1 78 78 TYR CA C 13 61.09 0.3 . . . . . . . 78 TYR CA . 51181 1 107 . 1 . 1 78 78 TYR CB C 13 39.07 0.3 . . . . . . . 78 TYR CB . 51181 1 108 . 1 . 1 78 78 TYR N N 15 114.4 0.5 . . . . . . . 78 TYR N . 51181 1 109 . 1 . 1 79 79 GLY H H 1 9.30 0.03 . . . . . . . 79 GLY H . 51181 1 110 . 1 . 1 79 79 GLY C C 13 174.1 0.3 . . . . . . . 79 GLY C . 51181 1 111 . 1 . 1 79 79 GLY CA C 13 45.58 0.3 . . . . . . . 79 GLY CA . 51181 1 112 . 1 . 1 79 79 GLY N N 15 100.87 0.5 . . . . . . . 79 GLY N . 51181 1 113 . 1 . 1 80 80 ASP H H 1 9.90 0.03 . . . . . . . 80 ASP H . 51181 1 114 . 1 . 1 80 80 ASP C C 13 176.1 0.3 . . . . . . . 80 ASP C . 51181 1 115 . 1 . 1 80 80 ASP CA C 13 56.21 0.3 . . . . . . . 80 ASP CA . 51181 1 116 . 1 . 1 80 80 ASP CB C 13 36.52 0.3 . . . . . . . 80 ASP CB . 51181 1 117 . 1 . 1 80 80 ASP CG C 13 179.72 0.3 . . . . . . . 80 ASP CG . 51181 1 118 . 1 . 1 80 80 ASP N N 15 119.39 0.5 . . . . . . . 80 ASP N . 51181 1 119 . 1 . 1 81 81 LEU H H 1 6.92 0.03 . . . . . . . 81 LEU H . 51181 1 120 . 1 . 1 81 81 LEU C C 13 176.3 0.3 . . . . . . . 81 LEU C . 51181 1 121 . 1 . 1 81 81 LEU CA C 13 53.13 0.3 . . . . . . . 81 LEU CA . 51181 1 122 . 1 . 1 81 81 LEU CB C 13 46.73 0.3 . . . . . . . 81 LEU CB . 51181 1 123 . 1 . 1 81 81 LEU N N 15 117.0 0.5 . . . . . . . 81 LEU N . 51181 1 124 . 1 . 1 82 82 TYR H H 1 7.81 0.03 . . . . . . . 82 TYR H . 51181 1 125 . 1 . 1 82 82 TYR C C 13 172.0 0.3 . . . . . . . 82 TYR C . 51181 1 126 . 1 . 1 82 82 TYR CA C 13 55.78 0.3 . . . . . . . 82 TYR CA . 51181 1 127 . 1 . 1 82 82 TYR CB C 13 34.9 0.3 . . . . . . . 82 TYR CB . 51181 1 128 . 1 . 1 82 82 TYR N N 15 114.99 0.5 . . . . . . . 82 TYR N . 51181 1 129 . 1 . 1 83 83 PRO C C 13 176.58 0.3 . . . . . . . 83 PRO C . 51181 1 130 . 1 . 1 84 84 VAL H H 1 11.11 0.03 . . . . . . . 84 VAL H . 51181 1 131 . 1 . 1 84 84 VAL C C 13 176.35 0.3 . . . . . . . 84 VAL C . 51181 1 132 . 1 . 1 84 84 VAL CA C 13 60.62 0.3 . . . . . . . 84 VAL CA . 51181 1 133 . 1 . 1 84 84 VAL N N 15 119.4 0.5 . . . . . . . 84 VAL N . 51181 1 134 . 1 . 1 85 85 THR H H 1 9.21 0.03 . . . . . . . 85 THR H . 51181 1 135 . 1 . 1 85 85 THR C C 13 174.8 0.3 . . . . . . . 85 THR C . 51181 1 136 . 1 . 1 85 85 THR CA C 13 61.15 0.3 . . . . . . . 85 THR CA . 51181 1 137 . 1 . 1 85 85 THR CB C 13 72.46 0.3 . . . . . . . 85 THR CB . 51181 1 138 . 1 . 1 85 85 THR N N 15 117.06 0.5 . . . . . . . 85 THR N . 51181 1 139 . 1 . 1 86 86 LEU C C 13 178.2 0.3 . . . . . . . 86 LEU C . 51181 1 140 . 1 . 1 86 86 LEU CB C 13 41.59 0.3 . . . . . . . 86 LEU CB . 51181 1 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51181 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'KcsA_E71V pH 7, 5 mM Ba2+ assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 5 '3D HNCO' . . . 51181 2 6 '3D HNCA' . . . 51181 2 7 '2D CC' . . . 51181 2 8 '2D NH' . . . 51181 2 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 . . 51181 2 2 $software_2 . . 51181 2 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 41 41 LEU C C 13 180.55 0.3 . . . . . . . 41 LEU C . 51181 2 2 . 1 . 1 42 42 ALA H H 1 9.38 0.03 . . . . . . . 42 ALA H . 51181 2 3 . 1 . 1 42 42 ALA C C 13 179.92 0.3 . . . . . . . 42 ALA C . 51181 2 4 . 1 . 1 42 42 ALA CA C 13 54.48 0.3 . . . . . . . 42 ALA CA . 51181 2 5 . 1 . 1 42 42 ALA N N 15 120.76 0.5 . . . . . . . 42 ALA N . 51181 2 6 . 1 . 1 43 43 GLY H H 1 9.16 0.03 . . . . . . . 43 GLY H . 51181 2 7 . 1 . 1 43 43 GLY C C 13 175.84 0.3 . . . . . . . 43 GLY C . 51181 2 8 . 1 . 1 43 43 GLY CA C 13 47.34 0.3 . . . . . . . 43 GLY CA . 51181 2 9 . 1 . 1 43 43 GLY N N 15 109.73 0.5 . . . . . . . 43 GLY N . 51181 2 10 . 1 . 1 44 44 SER H H 1 7.61 0.03 . . . . . . . 44 SER H . 51181 2 11 . 1 . 1 44 44 SER C C 13 174.37 0.3 . . . . . . . 44 SER C . 51181 2 12 . 1 . 1 44 44 SER CA C 13 64.6 0.3 . . . . . . . 44 SER CA . 51181 2 13 . 1 . 1 44 44 SER CB C 13 63.2 0.3 . . . . . . . 44 SER CB . 51181 2 14 . 1 . 1 44 44 SER N N 15 115.41 0.5 . . . . . . . 44 SER N . 51181 2 15 . 1 . 1 45 45 TYR H H 1 7.03 0.03 . . . . . . . 45 TYR H . 51181 2 16 . 1 . 1 45 45 TYR CA C 13 61.45 0.3 . . . . . . . 45 TYR CA . 51181 2 17 . 1 . 1 45 45 TYR N N 15 120.29 0.5 . . . . . . . 45 TYR N . 51181 2 18 . 1 . 1 47 47 ALA C C 13 178.12 0.3 . . . . . . . 47 ALA C . 51181 2 19 . 1 . 1 48 48 VAL H H 1 7.03 0.03 . . . . . . . 48 VAL H . 51181 2 20 . 1 . 1 48 48 VAL CA C 13 65.71 0.3 . . . . . . . 48 VAL CA . 51181 2 21 . 1 . 1 48 48 VAL CB C 13 30.59 0.3 . . . . . . . 48 VAL CB . 51181 2 22 . 1 . 1 48 48 VAL N N 15 116.92 0.5 . . . . . . . 48 VAL N . 51181 2 23 . 1 . 1 53 53 GLY C C 13 174.28 0.3 . . . . . . . 53 GLY C . 51181 2 24 . 1 . 1 54 54 ALA H H 1 7.91 0.03 . . . . . . . 54 ALA H . 51181 2 25 . 1 . 1 54 54 ALA C C 13 176.22 0.3 . . . . . . . 54 ALA C . 51181 2 26 . 1 . 1 54 54 ALA CA C 13 49.88 0.3 . . . . . . . 54 ALA CA . 51181 2 27 . 1 . 1 54 54 ALA N N 15 125.99 0.5 . . . . . . . 54 ALA N . 51181 2 28 . 1 . 1 55 55 PRO C C 13 177.84 0.3 . . . . . . . 55 PRO C . 51181 2 29 . 1 . 1 56 56 GLY H H 1 8.72 0.03 . . . . . . . 56 GLY H . 51181 2 30 . 1 . 1 56 56 GLY C C 13 174.25 0.3 . . . . . . . 56 GLY C . 51181 2 31 . 1 . 1 56 56 GLY N N 15 112.56 0.5 . . . . . . . 56 GLY N . 51181 2 32 . 1 . 1 57 57 ALA H H 1 7.47 0.03 . . . . . . . 57 ALA H . 51181 2 33 . 1 . 1 57 57 ALA CA C 13 53.22 0.3 . . . . . . . 57 ALA CA . 51181 2 34 . 1 . 1 57 57 ALA N N 15 121.9 0.5 . . . . . . . 57 ALA N . 51181 2 35 . 1 . 1 59 59 LEU C C 13 174.57 0.3 . . . . . . . 59 LEU C . 51181 2 36 . 1 . 1 59 59 LEU CA C 13 53.2 0.3 . . . . . . . 59 LEU CA . 51181 2 37 . 1 . 1 59 59 LEU CB C 13 39.6 0.3 . . . . . . . 59 LEU CB . 51181 2 38 . 1 . 1 60 60 ILE H H 1 7.04 0.03 . . . . . . . 60 ILE H . 51181 2 39 . 1 . 1 60 60 ILE C C 13 175.89 0.3 . . . . . . . 60 ILE C . 51181 2 40 . 1 . 1 60 60 ILE CA C 13 61.74 0.3 . . . . . . . 60 ILE CA . 51181 2 41 . 1 . 1 60 60 ILE N N 15 106.58 0.5 . . . . . . . 60 ILE N . 51181 2 42 . 1 . 1 61 61 THR H H 1 7.38 0.03 . . . . . . . 61 THR H . 51181 2 43 . 1 . 1 61 61 THR C C 13 173.89 0.3 . . . . . . . 61 THR C . 51181 2 44 . 1 . 1 61 61 THR CA C 13 58.74 0.3 . . . . . . . 61 THR CA . 51181 2 45 . 1 . 1 61 61 THR CB C 13 71.75 0.3 . . . . . . . 61 THR CB . 51181 2 46 . 1 . 1 61 61 THR N N 15 110.3 0.5 . . . . . . . 61 THR N . 51181 2 47 . 1 . 1 62 62 TYR H H 1 10.32 0.03 . . . . . . . 62 TYR H . 51181 2 48 . 1 . 1 62 62 TYR CA C 13 63.83 0.3 . . . . . . . 62 TYR CA . 51181 2 49 . 1 . 1 62 62 TYR N N 15 124.55 0.5 . . . . . . . 62 TYR N . 51181 2 50 . 1 . 1 63 63 PRO C C 13 178.73 0.3 . . . . . . . 63 PRO C . 51181 2 51 . 1 . 1 64 64 ARG H H 1 7.03 0.03 . . . . . . . 64 ARG H . 51181 2 52 . 1 . 1 64 64 ARG CA C 13 60.42 0.3 . . . . . . . 64 ARG CA . 51181 2 53 . 1 . 1 64 64 ARG N N 15 113.58 0.5 . . . . . . . 64 ARG N . 51181 2 54 . 1 . 1 65 65 ALA C C 13 178.65 0.3 . . . . . . . 65 ALA C . 51181 2 55 . 1 . 1 66 66 LEU H H 1 8.86 0.03 . . . . . . . 66 LEU H . 51181 2 56 . 1 . 1 66 66 LEU C C 13 180.28 0.3 . . . . . . . 66 LEU C . 51181 2 57 . 1 . 1 66 66 LEU CA C 13 57.74 0.3 . . . . . . . 66 LEU CA . 51181 2 58 . 1 . 1 66 66 LEU N N 15 121.51 0.5 . . . . . . . 66 LEU N . 51181 2 59 . 1 . 1 67 67 TRP H H 1 7.62 0.03 . . . . . . . 67 TRP H . 51181 2 60 . 1 . 1 67 67 TRP CA C 13 59.23 0.3 . . . . . . . 67 TRP CA . 51181 2 61 . 1 . 1 67 67 TRP N N 15 120.01 0.5 . . . . . . . 67 TRP N . 51181 2 62 . 1 . 1 68 68 TRP H H 1 8.57 0.03 . . . . . . . 68 TRP H . 51181 2 63 . 1 . 1 68 68 TRP C C 13 179.48 0.3 . . . . . . . 68 TRP C . 51181 2 64 . 1 . 1 68 68 TRP CA C 13 60.79 0.3 . . . . . . . 68 TRP CA . 51181 2 65 . 1 . 1 68 68 TRP N N 15 119.16 0.5 . . . . . . . 68 TRP N . 51181 2 66 . 1 . 1 69 69 SER H H 1 9.83 0.03 . . . . . . . 69 SER H . 51181 2 67 . 1 . 1 69 69 SER C C 13 175.97 0.3 . . . . . . . 69 SER C . 51181 2 68 . 1 . 1 69 69 SER CA C 13 63.29 0.3 . . . . . . . 69 SER CA . 51181 2 69 . 1 . 1 69 69 SER N N 15 123.33 0.5 . . . . . . . 69 SER N . 51181 2 70 . 1 . 1 70 70 VAL H H 1 7.35 0.03 . . . . . . . 70 VAL H . 51181 2 71 . 1 . 1 70 70 VAL CA C 13 66.48 0.3 . . . . . . . 70 VAL CA . 51181 2 72 . 1 . 1 70 70 VAL N N 15 124.53 0.5 . . . . . . . 70 VAL N . 51181 2 73 . 1 . 1 72 72 THR C C 13 174.91 0.3 . . . . . . . 72 THR C . 51181 2 74 . 1 . 1 72 72 THR CA C 13 67.43 0.3 . . . . . . . 72 THR CA . 51181 2 75 . 1 . 1 72 72 THR CB C 13 68.68 0.3 . . . . . . . 72 THR CB . 51181 2 76 . 1 . 1 73 73 ALA H H 1 8.46 0.03 . . . . . . . 73 ALA H . 51181 2 77 . 1 . 1 73 73 ALA C C 13 176.18 0.3 . . . . . . . 73 ALA C . 51181 2 78 . 1 . 1 73 73 ALA CA C 13 55.55 0.3 . . . . . . . 73 ALA CA . 51181 2 79 . 1 . 1 73 73 ALA N N 15 124.06 0.5 . . . . . . . 73 ALA N . 51181 2 80 . 1 . 1 74 74 THR H H 1 6.95 0.03 . . . . . . . 74 THR H . 51181 2 81 . 1 . 1 74 74 THR C C 13 176.68 0.3 . . . . . . . 74 THR C . 51181 2 82 . 1 . 1 74 74 THR CA C 13 61.93 0.3 . . . . . . . 74 THR CA . 51181 2 83 . 1 . 1 74 74 THR CB C 13 70.73 0.3 . . . . . . . 74 THR CB . 51181 2 84 . 1 . 1 74 74 THR N N 15 98.01 0.5 . . . . . . . 74 THR N . 51181 2 85 . 1 . 1 75 75 THR H H 1 7.46 0.03 . . . . . . . 75 THR H . 51181 2 86 . 1 . 1 75 75 THR C C 13 173.11 0.3 . . . . . . . 75 THR C . 51181 2 87 . 1 . 1 75 75 THR CA C 13 64.14 0.3 . . . . . . . 75 THR CA . 51181 2 88 . 1 . 1 75 75 THR CB C 13 69.11 0.3 . . . . . . . 75 THR CB . 51181 2 89 . 1 . 1 75 75 THR N N 15 110.9 0.5 . . . . . . . 75 THR N . 51181 2 90 . 1 . 1 76 76 VAL H H 1 7.62 0.03 . . . . . . . 76 VAL H . 51181 2 91 . 1 . 1 76 76 VAL C C 13 179.82 0.3 . . . . . . . 76 VAL C . 51181 2 92 . 1 . 1 76 76 VAL CA C 13 67.35 0.3 . . . . . . . 76 VAL CA . 51181 2 93 . 1 . 1 76 76 VAL N N 15 126.94 0.5 . . . . . . . 76 VAL N . 51181 2 94 . 1 . 1 77 77 GLY H H 1 7.91 0.03 . . . . . . . 77 GLY H . 51181 2 95 . 1 . 1 77 77 GLY C C 13 173.15 0.3 . . . . . . . 77 GLY C . 51181 2 96 . 1 . 1 77 77 GLY CA C 13 47.74 0.3 . . . . . . . 77 GLY CA . 51181 2 97 . 1 . 1 77 77 GLY N N 15 104.15 0.5 . . . . . . . 77 GLY N . 51181 2 98 . 1 . 1 78 78 TYR H H 1 5.66 0.03 . . . . . . . 78 TYR H . 51181 2 99 . 1 . 1 78 78 TYR C C 13 177.75 0.3 . . . . . . . 78 TYR C . 51181 2 100 . 1 . 1 78 78 TYR CA C 13 60.55 0.3 . . . . . . . 78 TYR CA . 51181 2 101 . 1 . 1 78 78 TYR CB C 13 39.26 0.3 . . . . . . . 78 TYR CB . 51181 2 102 . 1 . 1 78 78 TYR N N 15 112.02 0.5 . . . . . . . 78 TYR N . 51181 2 103 . 1 . 1 79 79 GLY H H 1 9.14 0.03 . . . . . . . 79 GLY H . 51181 2 104 . 1 . 1 79 79 GLY C C 13 174.32 0.3 . . . . . . . 79 GLY C . 51181 2 105 . 1 . 1 79 79 GLY CA C 13 45.53 0.3 . . . . . . . 79 GLY CA . 51181 2 106 . 1 . 1 79 79 GLY N N 15 100.35 0.5 . . . . . . . 79 GLY N . 51181 2 107 . 1 . 1 80 80 ASP H H 1 9.82 0.03 . . . . . . . 80 ASP H . 51181 2 108 . 1 . 1 80 80 ASP C C 13 176.03 0.3 . . . . . . . 80 ASP C . 51181 2 109 . 1 . 1 80 80 ASP CA C 13 56.12 0.3 . . . . . . . 80 ASP CA . 51181 2 110 . 1 . 1 80 80 ASP CB C 13 36.2 0.3 . . . . . . . 80 ASP CB . 51181 2 111 . 1 . 1 80 80 ASP N N 15 119.93 0.5 . . . . . . . 80 ASP N . 51181 2 112 . 1 . 1 81 81 LEU H H 1 6.83 0.03 . . . . . . . 81 LEU H . 51181 2 113 . 1 . 1 81 81 LEU C C 13 175.81 0.3 . . . . . . . 81 LEU C . 51181 2 114 . 1 . 1 81 81 LEU CA C 13 52.91 0.3 . . . . . . . 81 LEU CA . 51181 2 115 . 1 . 1 81 81 LEU CB C 13 47.2 0.3 . . . . . . . 81 LEU CB . 51181 2 116 . 1 . 1 81 81 LEU N N 15 116.47 0.5 . . . . . . . 81 LEU N . 51181 2 117 . 1 . 1 82 82 TYR H H 1 7.72 0.03 . . . . . . . 82 TYR H . 51181 2 118 . 1 . 1 82 82 TYR CA C 13 55.6 0.3 . . . . . . . 82 TYR CA . 51181 2 119 . 1 . 1 82 82 TYR CB C 13 35.17 0.3 . . . . . . . 82 TYR CB . 51181 2 120 . 1 . 1 82 82 TYR N N 15 115.32 0.5 . . . . . . . 82 TYR N . 51181 2 121 . 1 . 1 83 83 PRO C C 13 176.62 0.3 . . . . . . . 83 PRO C . 51181 2 122 . 1 . 1 84 84 VAL H H 1 11.06 0.03 . . . . . . . 84 VAL H . 51181 2 123 . 1 . 1 84 84 VAL C C 13 176.24 0.3 . . . . . . . 84 VAL C . 51181 2 124 . 1 . 1 84 84 VAL CA C 13 60.91 0.3 . . . . . . . 84 VAL CA . 51181 2 125 . 1 . 1 84 84 VAL N N 15 119.75 0.5 . . . . . . . 84 VAL N . 51181 2 126 . 1 . 1 85 85 THR H H 1 9.17 0.03 . . . . . . . 85 THR H . 51181 2 127 . 1 . 1 85 85 THR C C 13 175.2 0.3 . . . . . . . 85 THR C . 51181 2 128 . 1 . 1 85 85 THR CA C 13 60.74 0.3 . . . . . . . 85 THR CA . 51181 2 129 . 1 . 1 85 85 THR CB C 13 72.6 0.3 . . . . . . . 85 THR CB . 51181 2 130 . 1 . 1 85 85 THR N N 15 116.63 0.5 . . . . . . . 85 THR N . 51181 2 131 . 1 . 1 86 86 LEU H H 1 8.74 0.03 . . . . . . . 86 LEU H . 51181 2 132 . 1 . 1 86 86 LEU C C 13 178.15 0.3 . . . . . . . 86 LEU C . 51181 2 133 . 1 . 1 86 86 LEU CA C 13 58.74 0.3 . . . . . . . 86 LEU CA . 51181 2 134 . 1 . 1 86 86 LEU N N 15 123 0.5 . . . . . . . 86 LEU N . 51181 2 135 . 1 . 1 87 87 TRP H H 1 7.25 0.03 . . . . . . . 87 TRP H . 51181 2 136 . 1 . 1 87 87 TRP CA C 13 59.47 0.3 . . . . . . . 87 TRP CA . 51181 2 137 . 1 . 1 87 87 TRP N N 15 115.77 0.5 . . . . . . . 87 TRP N . 51181 2 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51181 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'KcsA E71V pH 3, 0 mM K+ assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 9 '3D HNCO' . . . 51181 3 10 '3D HNCA' . . . 51181 3 11 '2D CC' . . . 51181 3 12 '2D NH' . . . 51181 3 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 . . 51181 3 2 $software_2 . . 51181 3 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 41 41 LEU C C 13 180.74 0.3 . . . . . . . 41 LEU C . 51181 3 2 . 1 . 1 42 42 ALA H H 1 9.36 0.03 . . . . . . . 42 ALA H . 51181 3 3 . 1 . 1 42 42 ALA C C 13 179.85 0.3 . . . . . . . 42 ALA C . 51181 3 4 . 1 . 1 42 42 ALA CA C 13 54.96 0.3 . . . . . . . 42 ALA CA . 51181 3 5 . 1 . 1 42 42 ALA N N 15 121.09 0.5 . . . . . . . 42 ALA N . 51181 3 6 . 1 . 1 43 43 GLY H H 1 9.31 0.03 . . . . . . . 43 GLY H . 51181 3 7 . 1 . 1 43 43 GLY C C 13 175.71 0.3 . . . . . . . 43 GLY C . 51181 3 8 . 1 . 1 43 43 GLY CA C 13 46.99 0.3 . . . . . . . 43 GLY CA . 51181 3 9 . 1 . 1 43 43 GLY N N 15 109.46 0.5 . . . . . . . 43 GLY N . 51181 3 10 . 1 . 1 44 44 SER H H 1 7.85 0.03 . . . . . . . 44 SER H . 51181 3 11 . 1 . 1 44 44 SER C C 13 174.3 0.3 . . . . . . . 44 SER C . 51181 3 12 . 1 . 1 44 44 SER CA C 13 64.03 0.3 . . . . . . . 44 SER CA . 51181 3 13 . 1 . 1 44 44 SER CB C 13 62.75 0.3 . . . . . . . 44 SER CB . 51181 3 14 . 1 . 1 44 44 SER N N 15 115.49 0.5 . . . . . . . 44 SER N . 51181 3 15 . 1 . 1 45 45 TYR H H 1 7.14 0.03 . . . . . . . 45 TYR H . 51181 3 16 . 1 . 1 45 45 TYR CA C 13 61.54 0.3 . . . . . . . 45 TYR CA . 51181 3 17 . 1 . 1 45 45 TYR N N 15 120.3 0.5 . . . . . . . 45 TYR N . 51181 3 18 . 1 . 1 47 47 ALA C C 13 178.44 0.3 . . . . . . . 47 ALA C . 51181 3 19 . 1 . 1 48 48 VAL H H 1 7.5 0.03 . . . . . . . 48 VAL H . 51181 3 20 . 1 . 1 48 48 VAL C C 13 178.22 0.3 . . . . . . . 48 VAL C . 51181 3 21 . 1 . 1 48 48 VAL CA C 13 65.62 0.3 . . . . . . . 48 VAL CA . 51181 3 22 . 1 . 1 48 48 VAL N N 15 116.74 0.5 . . . . . . . 48 VAL N . 51181 3 23 . 1 . 1 54 54 ALA H H 1 7.96 0.03 . . . . . . . 54 ALA H . 51181 3 24 . 1 . 1 54 54 ALA C C 13 176.26 0.3 . . . . . . . 54 ALA C . 51181 3 25 . 1 . 1 54 54 ALA CA C 13 50.0 0.3 . . . . . . . 54 ALA CA . 51181 3 26 . 1 . 1 54 54 ALA CB C 13 18.17 0.3 . . . . . . . 54 ALA CB . 51181 3 27 . 1 . 1 54 54 ALA N N 15 126.04 0.5 . . . . . . . 54 ALA N . 51181 3 28 . 1 . 1 55 55 PRO CA C 13 63.84 0.3 . . . . . . . 55 PRO CA . 51181 3 29 . 1 . 1 55 55 PRO CB C 13 31.48 0.3 . . . . . . . 55 PRO CB . 51181 3 30 . 1 . 1 57 57 ALA CA C 13 53.2 0.3 . . . . . . . 57 ALA CA . 51181 3 31 . 1 . 1 59 59 LEU C C 13 174.77 0.3 . . . . . . . 59 LEU C . 51181 3 32 . 1 . 1 59 59 LEU CA C 13 53.48 0.3 . . . . . . . 59 LEU CA . 51181 3 33 . 1 . 1 59 59 LEU CB C 13 39.57 0.3 . . . . . . . 59 LEU CB . 51181 3 34 . 1 . 1 60 60 ILE H H 1 7.11 0.03 . . . . . . . 60 ILE H . 51181 3 35 . 1 . 1 60 60 ILE C C 13 176.2 0.3 . . . . . . . 60 ILE C . 51181 3 36 . 1 . 1 60 60 ILE CA C 13 61.6 0.3 . . . . . . . 60 ILE CA . 51181 3 37 . 1 . 1 60 60 ILE N N 15 107.11 0.5 . . . . . . . 60 ILE N . 51181 3 38 . 1 . 1 61 61 THR H H 1 7.41 0.03 . . . . . . . 61 THR H . 51181 3 39 . 1 . 1 61 61 THR C C 13 173.34 0.3 . . . . . . . 61 THR C . 51181 3 40 . 1 . 1 61 61 THR CA C 13 58.84 0.3 . . . . . . . 61 THR CA . 51181 3 41 . 1 . 1 61 61 THR CB C 13 71.68 0.3 . . . . . . . 61 THR CB . 51181 3 42 . 1 . 1 61 61 THR N N 15 109.96 0.5 . . . . . . . 61 THR N . 51181 3 43 . 1 . 1 62 62 TYR H H 1 10.29 0.03 . . . . . . . 62 TYR H . 51181 3 44 . 1 . 1 62 62 TYR C C 13 174.1 0.3 . . . . . . . 62 TYR C . 51181 3 45 . 1 . 1 62 62 TYR CA C 13 63.81 0.3 . . . . . . . 62 TYR CA . 51181 3 46 . 1 . 1 62 62 TYR CB C 13 36.18 0.3 . . . . . . . 62 TYR CB . 51181 3 47 . 1 . 1 62 62 TYR N N 15 124.5 0.5 . . . . . . . 62 TYR N . 51181 3 48 . 1 . 1 64 64 ARG H H 1 7.14 0.03 . . . . . . . 64 ARG H . 51181 3 49 . 1 . 1 64 64 ARG CA C 13 60.35 0.3 . . . . . . . 64 ARG CA . 51181 3 50 . 1 . 1 64 64 ARG N N 15 113.71 0.5 . . . . . . . 64 ARG N . 51181 3 51 . 1 . 1 66 66 LEU H H 1 8.93 0.03 . . . . . . . 66 LEU H . 51181 3 52 . 1 . 1 66 66 LEU C C 13 180.03 0.3 . . . . . . . 66 LEU C . 51181 3 53 . 1 . 1 66 66 LEU CA C 13 57.82 0.3 . . . . . . . 66 LEU CA . 51181 3 54 . 1 . 1 66 66 LEU N N 15 120.96 0.5 . . . . . . . 66 LEU N . 51181 3 55 . 1 . 1 67 67 TRP H H 1 7.71 0.03 . . . . . . . 67 TRP H . 51181 3 56 . 1 . 1 67 67 TRP C C 13 175.97 0.3 . . . . . . . 67 TRP C . 51181 3 57 . 1 . 1 67 67 TRP CA C 13 59.07 0.3 . . . . . . . 67 TRP CA . 51181 3 58 . 1 . 1 67 67 TRP N N 15 119.91 0.5 . . . . . . . 67 TRP N . 51181 3 59 . 1 . 1 68 68 TRP H H 1 8.66 0.03 . . . . . . . 68 TRP H . 51181 3 60 . 1 . 1 68 68 TRP C C 13 179.43 0.3 . . . . . . . 68 TRP C . 51181 3 61 . 1 . 1 68 68 TRP CA C 13 60.64 0.3 . . . . . . . 68 TRP CA . 51181 3 62 . 1 . 1 68 68 TRP N N 15 119.15 0.5 . . . . . . . 68 TRP N . 51181 3 63 . 1 . 1 69 69 SER H H 1 9.83 0.03 . . . . . . . 69 SER H . 51181 3 64 . 1 . 1 69 69 SER C C 13 175.9 0.3 . . . . . . . 69 SER C . 51181 3 65 . 1 . 1 69 69 SER CA C 13 63.24 0.3 . . . . . . . 69 SER CA . 51181 3 66 . 1 . 1 69 69 SER N N 15 122.96 0.5 . . . . . . . 69 SER N . 51181 3 67 . 1 . 1 70 70 VAL H H 1 7.43 0.03 . . . . . . . 70 VAL H . 51181 3 68 . 1 . 1 70 70 VAL CA C 13 66.35 0.3 . . . . . . . 70 VAL CA . 51181 3 69 . 1 . 1 70 70 VAL N N 15 124.49 0.5 . . . . . . . 70 VAL N . 51181 3 70 . 1 . 1 72 72 THR C C 13 174.88 0.3 . . . . . . . 72 THR C . 51181 3 71 . 1 . 1 72 72 THR CA C 13 67.22 0.3 . . . . . . . 72 THR CA . 51181 3 72 . 1 . 1 72 72 THR CB C 13 68.55 0.3 . . . . . . . 72 THR CB . 51181 3 73 . 1 . 1 73 73 ALA H H 1 8.55 0.03 . . . . . . . 73 ALA H . 51181 3 74 . 1 . 1 73 73 ALA C C 13 176.2 0.3 . . . . . . . 73 ALA C . 51181 3 75 . 1 . 1 73 73 ALA CA C 13 55.47 0.3 . . . . . . . 73 ALA CA . 51181 3 76 . 1 . 1 73 73 ALA N N 15 124.14 0.5 . . . . . . . 73 ALA N . 51181 3 77 . 1 . 1 74 74 THR H H 1 6.83 0.03 . . . . . . . 74 THR H . 51181 3 78 . 1 . 1 74 74 THR C C 13 176.29 0.3 . . . . . . . 74 THR C . 51181 3 79 . 1 . 1 74 74 THR CA C 13 61.8 0.3 . . . . . . . 74 THR CA . 51181 3 80 . 1 . 1 74 74 THR CB C 13 70.31 0.3 . . . . . . . 74 THR CB . 51181 3 81 . 1 . 1 74 74 THR N N 15 98.52 0.5 . . . . . . . 74 THR N . 51181 3 82 . 1 . 1 75 75 THR H H 1 7.42 0.03 . . . . . . . 75 THR H . 51181 3 83 . 1 . 1 75 75 THR C C 13 171.7 0.3 . . . . . . . 75 THR C . 51181 3 84 . 1 . 1 75 75 THR CA C 13 64.1 0.3 . . . . . . . 75 THR CA . 51181 3 85 . 1 . 1 75 75 THR CB C 13 68.88 0.3 . . . . . . . 75 THR CB . 51181 3 86 . 1 . 1 75 75 THR N N 15 109.96 0.5 . . . . . . . 75 THR N . 51181 3 87 . 1 . 1 76 76 VAL H H 1 7.13 0.03 . . . . . . . 76 VAL H . 51181 3 88 . 1 . 1 76 76 VAL C C 13 179.2 0.3 . . . . . . . 76 VAL C . 51181 3 89 . 1 . 1 76 76 VAL CA C 13 67.3 0.3 . . . . . . . 76 VAL CA . 51181 3 90 . 1 . 1 76 76 VAL N N 15 123.14 0.5 . . . . . . . 76 VAL N . 51181 3 91 . 1 . 1 77 77 GLY H H 1 7.97 0.03 . . . . . . . 77 GLY H . 51181 3 92 . 1 . 1 77 77 GLY C C 13 173.23 0.3 . . . . . . . 77 GLY C . 51181 3 93 . 1 . 1 77 77 GLY CA C 13 47.7 0.3 . . . . . . . 77 GLY CA . 51181 3 94 . 1 . 1 77 77 GLY N N 15 101.69 0.5 . . . . . . . 77 GLY N . 51181 3 95 . 1 . 1 78 78 TYR H H 1 5.75 0.03 . . . . . . . 78 TYR H . 51181 3 96 . 1 . 1 78 78 TYR C C 13 177.83 0.3 . . . . . . . 78 TYR C . 51181 3 97 . 1 . 1 78 78 TYR CA C 13 60.5 0.3 . . . . . . . 78 TYR CA . 51181 3 98 . 1 . 1 78 78 TYR CB C 13 39.05 0.3 . . . . . . . 78 TYR CB . 51181 3 99 . 1 . 1 78 78 TYR N N 15 112.1 0.5 . . . . . . . 78 TYR N . 51181 3 100 . 1 . 1 79 79 GLY H H 1 9.14 0.03 . . . . . . . 79 GLY H . 51181 3 101 . 1 . 1 79 79 GLY C C 13 174.27 0.3 . . . . . . . 79 GLY C . 51181 3 102 . 1 . 1 79 79 GLY CA C 13 45.8 0.3 . . . . . . . 79 GLY CA . 51181 3 103 . 1 . 1 79 79 GLY N N 15 100.1 0.5 . . . . . . . 79 GLY N . 51181 3 104 . 1 . 1 80 80 ASP H H 1 9.89 0.03 . . . . . . . 80 ASP H . 51181 3 105 . 1 . 1 80 80 ASP C C 13 175.98 0.3 . . . . . . . 80 ASP C . 51181 3 106 . 1 . 1 80 80 ASP CA C 13 55.9 0.3 . . . . . . . 80 ASP CA . 51181 3 107 . 1 . 1 80 80 ASP CB C 13 36.79 0.3 . . . . . . . 80 ASP CB . 51181 3 108 . 1 . 1 80 80 ASP CG C 13 179.41 0.3 . . . . . . . 80 ASP CG . 51181 3 109 . 1 . 1 80 80 ASP N N 15 119.5 0.5 . . . . . . . 80 ASP N . 51181 3 110 . 1 . 1 81 81 LEU H H 1 7.04 0.03 . . . . . . . 81 LEU H . 51181 3 111 . 1 . 1 81 81 LEU C C 13 176.2 0.3 . . . . . . . 81 LEU C . 51181 3 112 . 1 . 1 81 81 LEU CA C 13 52.82 0.3 . . . . . . . 81 LEU CA . 51181 3 113 . 1 . 1 81 81 LEU CB C 13 46.86 0.3 . . . . . . . 81 LEU CB . 51181 3 114 . 1 . 1 81 81 LEU N N 15 116.5 0.5 . . . . . . . 81 LEU N . 51181 3 115 . 1 . 1 82 82 TYR H H 1 7.87 0.03 . . . . . . . 82 TYR H . 51181 3 116 . 1 . 1 82 82 TYR C C 13 171.85 0.3 . . . . . . . 82 TYR C . 51181 3 117 . 1 . 1 82 82 TYR CA C 13 55.65 0.3 . . . . . . . 82 TYR CA . 51181 3 118 . 1 . 1 82 82 TYR CB C 13 34.85 0.3 . . . . . . . 82 TYR CB . 51181 3 119 . 1 . 1 82 82 TYR N N 15 115.36 0.5 . . . . . . . 82 TYR N . 51181 3 120 . 1 . 1 83 83 PRO C C 13 176.68 0.3 . . . . . . . 83 PRO C . 51181 3 121 . 1 . 1 84 84 VAL H H 1 11.1 0.03 . . . . . . . 84 VAL H . 51181 3 122 . 1 . 1 84 84 VAL C C 13 176.32 0.3 . . . . . . . 84 VAL C . 51181 3 123 . 1 . 1 84 84 VAL CA C 13 61.1 0.3 . . . . . . . 84 VAL CA . 51181 3 124 . 1 . 1 84 84 VAL N N 15 119.63 0.5 . . . . . . . 84 VAL N . 51181 3 125 . 1 . 1 85 85 THR H H 1 9.28 0.03 . . . . . . . 85 THR H . 51181 3 126 . 1 . 1 85 85 THR C C 13 174.89 0.3 . . . . . . . 85 THR C . 51181 3 127 . 1 . 1 85 85 THR CA C 13 61.05 0.3 . . . . . . . 85 THR CA . 51181 3 128 . 1 . 1 85 85 THR CB C 13 72.43 0.3 . . . . . . . 85 THR CB . 51181 3 129 . 1 . 1 85 85 THR N N 15 116.65 0.5 . . . . . . . 85 THR N . 51181 3 130 . 1 . 1 86 86 LEU C C 13 177.96 0.3 . . . . . . . 86 LEU C . 51181 3 131 . 1 . 1 86 86 LEU CA C 13 58.68 0.3 . . . . . . . 86 LEU CA . 51181 3 132 . 1 . 1 86 86 LEU N N 15 122.75 0.5 . . . . . . . 86 LEU N . 51181 3 133 . 1 . 1 87 87 TRP CA C 13 59.45 0.3 . . . . . . . 87 TRP CA . 51181 3 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 51181 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name 'KcsA E71V pH 3, 5 mM Ba2+ assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 13 '3D HNCO' . . . 51181 4 14 '3D HNCA' . . . 51181 4 15 '2D CC' . . . 51181 4 16 '2D NH' . . . 51181 4 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 . . 51181 4 2 $software_2 . . 51181 4 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 42 42 ALA H H 1 9.35 0.03 . . . . . . . 42 ALA H . 51181 4 2 . 1 . 1 42 42 ALA C C 13 180.47 0.3 . . . . . . . 42 ALA C . 51181 4 3 . 1 . 1 42 42 ALA CA C 13 55.36 0.3 . . . . . . . 42 ALA CA . 51181 4 4 . 1 . 1 42 42 ALA N N 15 121.01 0.5 . . . . . . . 42 ALA N . 51181 4 5 . 1 . 1 43 43 GLY H H 1 9.27 0.03 . . . . . . . 43 GLY H . 51181 4 6 . 1 . 1 43 43 GLY C C 13 175.58 0.3 . . . . . . . 43 GLY C . 51181 4 7 . 1 . 1 43 43 GLY CA C 13 47.09 0.3 . . . . . . . 43 GLY CA . 51181 4 8 . 1 . 1 43 43 GLY N N 15 109.46 0.5 . . . . . . . 43 GLY N . 51181 4 9 . 1 . 1 44 44 SER H H 1 7.80 0.03 . . . . . . . 44 SER H . 51181 4 10 . 1 . 1 44 44 SER C C 13 174.23 0.3 . . . . . . . 44 SER C . 51181 4 11 . 1 . 1 44 44 SER CA C 13 64.44 0.3 . . . . . . . 44 SER CA . 51181 4 12 . 1 . 1 44 44 SER N N 15 115.38 0.5 . . . . . . . 44 SER N . 51181 4 13 . 1 . 1 45 45 TYR H H 1 7.10 0.03 . . . . . . . 45 TYR H . 51181 4 14 . 1 . 1 45 45 TYR N N 15 120.30 0.5 . . . . . . . 45 TYR N . 51181 4 15 . 1 . 1 47 47 ALA C C 13 178.62 0.3 . . . . . . . 47 ALA C . 51181 4 16 . 1 . 1 47 47 ALA CA C 13 55.36 0.3 . . . . . . . 47 ALA CA . 51181 4 17 . 1 . 1 48 48 VAL H H 1 7.46 0.03 . . . . . . . 48 VAL H . 51181 4 18 . 1 . 1 48 48 VAL C C 13 178.28 0.3 . . . . . . . 48 VAL C . 51181 4 19 . 1 . 1 48 48 VAL CA C 13 65.66 0.3 . . . . . . . 48 VAL CA . 51181 4 20 . 1 . 1 48 48 VAL N N 15 116.9 0.5 . . . . . . . 48 VAL N . 51181 4 21 . 1 . 1 54 54 ALA H H 1 7.93 0.03 . . . . . . . 54 ALA H . 51181 4 22 . 1 . 1 54 54 ALA C C 13 176.26 0.3 . . . . . . . 54 ALA C . 51181 4 23 . 1 . 1 54 54 ALA CA C 13 49.67 0.3 . . . . . . . 54 ALA CA . 51181 4 24 . 1 . 1 54 54 ALA CB C 13 17.87 0.3 . . . . . . . 54 ALA CB . 51181 4 25 . 1 . 1 54 54 ALA N N 15 125.81 0.5 . . . . . . . 54 ALA N . 51181 4 26 . 1 . 1 55 55 PRO CB C 13 31.35 0.3 . . . . . . . 55 PRO CB . 51181 4 27 . 1 . 1 57 57 ALA H H 1 7.48 0.03 . . . . . . . 57 ALA H . 51181 4 28 . 1 . 1 57 57 ALA C C 13 177.94 0.3 . . . . . . . 57 ALA C . 51181 4 29 . 1 . 1 57 57 ALA CA C 13 53.06 0.3 . . . . . . . 57 ALA CA . 51181 4 30 . 1 . 1 57 57 ALA CB C 13 20.9 0.3 . . . . . . . 57 ALA CB . 51181 4 31 . 1 . 1 57 57 ALA N N 15 121.64 0.5 . . . . . . . 57 ALA N . 51181 4 32 . 1 . 1 59 59 LEU C C 13 174.74 0.3 . . . . . . . 59 LEU C . 51181 4 33 . 1 . 1 59 59 LEU CA C 13 53.33 0.3 . . . . . . . 59 LEU CA . 51181 4 34 . 1 . 1 59 59 LEU CB C 13 39.6 0.3 . . . . . . . 59 LEU CB . 51181 4 35 . 1 . 1 60 60 ILE H H 1 7.08 0.03 . . . . . . . 60 ILE H . 51181 4 36 . 1 . 1 60 60 ILE C C 13 175.75 0.3 . . . . . . . 60 ILE C . 51181 4 37 . 1 . 1 60 60 ILE CA C 13 61.6 0.3 . . . . . . . 60 ILE CA . 51181 4 38 . 1 . 1 60 60 ILE CB C 13 38.43 0.3 . . . . . . . 60 ILE CB . 51181 4 39 . 1 . 1 60 60 ILE N N 15 106.64 0.5 . . . . . . . 60 ILE N . 51181 4 40 . 1 . 1 61 61 THR H H 1 7.46 0.03 . . . . . . . 61 THR H . 51181 4 41 . 1 . 1 61 61 THR C C 13 173.39 0.3 . . . . . . . 61 THR C . 51181 4 42 . 1 . 1 61 61 THR CA C 13 58.75 0.3 . . . . . . . 61 THR CA . 51181 4 43 . 1 . 1 61 61 THR CB C 13 71.63 0.3 . . . . . . . 61 THR CB . 51181 4 44 . 1 . 1 61 61 THR N N 15 111.04 0.5 . . . . . . . 61 THR N . 51181 4 45 . 1 . 1 62 62 TYR H H 1 10.2 0.03 . . . . . . . 62 TYR H . 51181 4 46 . 1 . 1 62 62 TYR C C 13 173.9 0.3 . . . . . . . 62 TYR C . 51181 4 47 . 1 . 1 62 62 TYR CA C 13 63.77 0.3 . . . . . . . 62 TYR CA . 51181 4 48 . 1 . 1 62 62 TYR CB C 13 36.23 0.3 . . . . . . . 62 TYR CB . 51181 4 49 . 1 . 1 62 62 TYR N N 15 124.46 0.5 . . . . . . . 62 TYR N . 51181 4 50 . 1 . 1 64 64 ARG H H 1 7.08 0.03 . . . . . . . 64 ARG H . 51181 4 51 . 1 . 1 64 64 ARG N N 15 113.56 0.5 . . . . . . . 64 ARG N . 51181 4 52 . 1 . 1 66 66 LEU H H 1 8.93 0.03 . . . . . . . 66 LEU H . 51181 4 53 . 1 . 1 66 66 LEU N N 15 121.3 0.5 . . . . . . . 66 LEU N . 51181 4 54 . 1 . 1 67 67 TRP H H 1 7.64 0.03 . . . . . . . 67 TRP H . 51181 4 55 . 1 . 1 67 67 TRP C C 13 175.92 0.3 . . . . . . . 67 TRP C . 51181 4 56 . 1 . 1 67 67 TRP CA C 13 59.02 0.3 . . . . . . . 67 TRP CA . 51181 4 57 . 1 . 1 67 67 TRP N N 15 119.95 0.5 . . . . . . . 67 TRP N . 51181 4 58 . 1 . 1 68 68 TRP H H 1 9.05 0.03 . . . . . . . 68 TRP H . 51181 4 59 . 1 . 1 68 68 TRP C C 13 179.46 0.3 . . . . . . . 68 TRP C . 51181 4 60 . 1 . 1 68 68 TRP CA C 13 60.65 0.3 . . . . . . . 68 TRP CA . 51181 4 61 . 1 . 1 68 68 TRP N N 15 119.13 0.5 . . . . . . . 68 TRP N . 51181 4 62 . 1 . 1 69 69 SER H H 1 9.82 0.03 . . . . . . . 69 SER H . 51181 4 63 . 1 . 1 69 69 SER C C 13 175.75 0.3 . . . . . . . 69 SER C . 51181 4 64 . 1 . 1 69 69 SER CA C 13 63.36 0.3 . . . . . . . 69 SER CA . 51181 4 65 . 1 . 1 69 69 SER CB C 13 60.50 0.3 . . . . . . . 69 SER CB . 51181 4 66 . 1 . 1 69 69 SER N N 15 122.99 0.5 . . . . . . . 69 SER N . 51181 4 67 . 1 . 1 70 70 VAL H H 1 7.40 0.03 . . . . . . . 70 VAL H . 51181 4 68 . 1 . 1 70 70 VAL N N 15 124.46 0.5 . . . . . . . 70 VAL N . 51181 4 69 . 1 . 1 72 72 THR C C 13 174.91 0.3 . . . . . . . 72 THR C . 51181 4 70 . 1 . 1 72 72 THR CA C 13 67.15 0.3 . . . . . . . 72 THR CA . 51181 4 71 . 1 . 1 72 72 THR CB C 13 68.59 0.3 . . . . . . . 72 THR CB . 51181 4 72 . 1 . 1 73 73 ALA H H 1 8.50 0.03 . . . . . . . 73 ALA H . 51181 4 73 . 1 . 1 73 73 ALA C C 13 176.6 0.3 . . . . . . . 73 ALA C . 51181 4 74 . 1 . 1 73 73 ALA CA C 13 55.45 0.3 . . . . . . . 73 ALA CA . 51181 4 75 . 1 . 1 73 73 ALA N N 15 124.05 0.5 . . . . . . . 73 ALA N . 51181 4 76 . 1 . 1 74 74 THR H H 1 7.04 0.03 . . . . . . . 74 THR H . 51181 4 77 . 1 . 1 74 74 THR C C 13 176.6 0.3 . . . . . . . 74 THR C . 51181 4 78 . 1 . 1 74 74 THR CA C 13 61.74 0.3 . . . . . . . 74 THR CA . 51181 4 79 . 1 . 1 74 74 THR CB C 13 70.61 0.3 . . . . . . . 74 THR CB . 51181 4 80 . 1 . 1 74 74 THR N N 15 98.49 0.5 . . . . . . . 74 THR N . 51181 4 81 . 1 . 1 75 75 THR H H 1 7.35 0.03 . . . . . . . 75 THR H . 51181 4 82 . 1 . 1 75 75 THR C C 13 172.9 0.3 . . . . . . . 75 THR C . 51181 4 83 . 1 . 1 75 75 THR CA C 13 64.3 0.3 . . . . . . . 75 THR CA . 51181 4 84 . 1 . 1 75 75 THR CB C 13 69.09 0.3 . . . . . . . 75 THR CB . 51181 4 85 . 1 . 1 75 75 THR N N 15 109.63 0.5 . . . . . . . 75 THR N . 51181 4 86 . 1 . 1 76 76 VAL H H 1 7.61 0.03 . . . . . . . 76 VAL H . 51181 4 87 . 1 . 1 76 76 VAL C C 13 179.63 0.3 . . . . . . . 76 VAL C . 51181 4 88 . 1 . 1 76 76 VAL CA C 13 67.30 0.3 . . . . . . . 76 VAL CA . 51181 4 89 . 1 . 1 76 76 VAL N N 15 126.69 0.5 . . . . . . . 76 VAL N . 51181 4 90 . 1 . 1 77 77 GLY H H 1 7.94 0.03 . . . . . . . 77 GLY H . 51181 4 91 . 1 . 1 77 77 GLY C C 13 173.2 0.3 . . . . . . . 77 GLY C . 51181 4 92 . 1 . 1 77 77 GLY CA C 13 47.70 0.3 . . . . . . . 77 GLY CA . 51181 4 93 . 1 . 1 77 77 GLY N N 15 104.06 0.5 . . . . . . . 77 GLY N . 51181 4 94 . 1 . 1 78 78 TYR H H 1 5.70 0.03 . . . . . . . 78 TYR H . 51181 4 95 . 1 . 1 78 78 TYR C C 13 177.80 0.3 . . . . . . . 78 TYR C . 51181 4 96 . 1 . 1 78 78 TYR CA C 13 60.51 0.3 . . . . . . . 78 TYR CA . 51181 4 97 . 1 . 1 78 78 TYR CB C 13 37.92 0.3 . . . . . . . 78 TYR CB . 51181 4 98 . 1 . 1 78 78 TYR N N 15 111.92 0.5 . . . . . . . 78 TYR N . 51181 4 99 . 1 . 1 79 79 GLY H H 1 9.11 0.03 . . . . . . . 79 GLY H . 51181 4 100 . 1 . 1 79 79 GLY C C 13 174.23 0.3 . . . . . . . 79 GLY C . 51181 4 101 . 1 . 1 79 79 GLY CA C 13 45.53 0.3 . . . . . . . 79 GLY CA . 51181 4 102 . 1 . 1 79 79 GLY N N 15 99.84 0.5 . . . . . . . 79 GLY N . 51181 4 103 . 1 . 1 80 80 ASP H H 1 9.86 0.03 . . . . . . . 80 ASP H . 51181 4 104 . 1 . 1 80 80 ASP C C 13 175.75 0.3 . . . . . . . 80 ASP C . 51181 4 105 . 1 . 1 80 80 ASP CA C 13 55.9 0.3 . . . . . . . 80 ASP CA . 51181 4 106 . 1 . 1 80 80 ASP CB C 13 36.65 0.3 . . . . . . . 80 ASP CB . 51181 4 107 . 1 . 1 80 80 ASP N N 15 119.6 0.5 . . . . . . . 80 ASP N . 51181 4 108 . 1 . 1 81 81 LEU H H 1 7.09 0.03 . . . . . . . 81 LEU H . 51181 4 109 . 1 . 1 81 81 LEU C C 13 176.09 0.3 . . . . . . . 81 LEU C . 51181 4 110 . 1 . 1 81 81 LEU CA C 13 52.65 0.3 . . . . . . . 81 LEU CA . 51181 4 111 . 1 . 1 81 81 LEU CB C 13 46.68 0.3 . . . . . . . 81 LEU CB . 51181 4 112 . 1 . 1 81 81 LEU N N 15 116.55 0.5 . . . . . . . 81 LEU N . 51181 4 113 . 1 . 1 82 82 TYR C C 13 171.88 0.3 . . . . . . . 82 TYR C . 51181 4 114 . 1 . 1 82 82 TYR CA C 13 55.63 0.3 . . . . . . . 82 TYR CA . 51181 4 115 . 1 . 1 82 82 TYR CB C 13 34.72 0.3 . . . . . . . 82 TYR CB . 51181 4 116 . 1 . 1 84 84 VAL H H 1 11.1 0.03 . . . . . . . 84 VAL H . 51181 4 117 . 1 . 1 84 84 VAL N N 15 119.36 0.5 . . . . . . . 84 VAL N . 51181 4 118 . 1 . 1 85 85 THR H H 1 9.21 0.03 . . . . . . . 85 THR H . 51181 4 119 . 1 . 1 85 85 THR C C 13 174.91 0.3 . . . . . . . 85 THR C . 51181 4 120 . 1 . 1 85 85 THR CA C 13 60.78 0.3 . . . . . . . 85 THR CA . 51181 4 121 . 1 . 1 85 85 THR CB C 13 72.46 0.3 . . . . . . . 85 THR CB . 51181 4 122 . 1 . 1 85 85 THR N N 15 116.49 0.5 . . . . . . . 85 THR N . 51181 4 123 . 1 . 1 86 86 LEU H H 1 8.69 0.03 . . . . . . . 86 LEU H . 51181 4 124 . 1 . 1 86 86 LEU C C 13 179.29 0.3 . . . . . . . 86 LEU C . 51181 4 125 . 1 . 1 86 86 LEU CA C 13 59.02 0.3 . . . . . . . 86 LEU CA . 51181 4 126 . 1 . 1 86 86 LEU N N 15 122.65 0.5 . . . . . . . 86 LEU N . 51181 4 127 . 1 . 1 87 87 TRP H H 1 7.53 0.03 . . . . . . . 87 TRP H . 51181 4 128 . 1 . 1 87 87 TRP N N 15 115.79 0.5 . . . . . . . 87 TRP N . 51181 4 stop_ save_