################################### # 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 51180 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'KcsA WT 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' . . . 51180 1 2 '3D HNCA' . . . 51180 1 3 '2D CC' . . . 51180 1 4 '2D NH' . . . 51180 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 . . 51180 1 2 $software_2 . . 51180 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 41 41 LEU C C 13 180.64 0.3 . . . . . . . 41 LEU C . 51180 1 2 . 1 . 1 42 42 ALA H H 1 9.37 0.03 . . . . . . . 42 ALA H . 51180 1 3 . 1 . 1 42 42 ALA C C 13 179.83 0.3 . . . . . . . 42 ALA C . 51180 1 4 . 1 . 1 42 42 ALA CA C 13 54.86 0.3 . . . . . . . 42 ALA CA . 51180 1 5 . 1 . 1 42 42 ALA N N 15 121.1 0.5 . . . . . . . 42 ALA N . 51180 1 6 . 1 . 1 43 43 GLY H H 1 9.26 0.03 . . . . . . . 43 GLY H . 51180 1 7 . 1 . 1 43 43 GLY C C 13 175.78 0.3 . . . . . . . 43 GLY C . 51180 1 8 . 1 . 1 43 43 GLY CA C 13 47.68 0.3 . . . . . . . 43 GLY CA . 51180 1 9 . 1 . 1 43 43 GLY N N 15 109.86 0.5 . . . . . . . 43 GLY N . 51180 1 10 . 1 . 1 44 44 SER H H 1 7.65 0.03 . . . . . . . 44 SER H . 51180 1 11 . 1 . 1 44 44 SER C C 13 174.53 0.3 . . . . . . . 44 SER C . 51180 1 12 . 1 . 1 44 44 SER CA C 13 64.86 0.3 . . . . . . . 44 SER CA . 51180 1 13 . 1 . 1 44 44 SER CB C 13 63.10 0.3 . . . . . . . 44 SER CB . 51180 1 14 . 1 . 1 44 44 SER N N 15 115.58 0.5 . . . . . . . 44 SER N . 51180 1 15 . 1 . 1 45 45 TYR H H 1 7.05 0.03 . . . . . . . 45 TYR H . 51180 1 16 . 1 . 1 45 45 TYR CA C 13 61.80 0.3 . . . . . . . 45 TYR CA . 51180 1 17 . 1 . 1 45 45 TYR N N 15 120.30 0.5 . . . . . . . 45 TYR N . 51180 1 18 . 1 . 1 47 47 ALA C C 13 178.25 0.3 . . . . . . . 47 ALA C . 51180 1 19 . 1 . 1 48 48 VAL H H 1 7.09 0.03 . . . . . . . 48 VAL H . 51180 1 20 . 1 . 1 48 48 VAL C C 13 178.31 0.3 . . . . . . . 48 VAL C . 51180 1 21 . 1 . 1 48 48 VAL CA C 13 65.89 0.3 . . . . . . . 48 VAL CA . 51180 1 22 . 1 . 1 48 48 VAL CB C 13 31.43 0.3 . . . . . . . 48 VAL CB . 51180 1 23 . 1 . 1 48 48 VAL N N 15 117.01 0.5 . . . . . . . 48 VAL N . 51180 1 24 . 1 . 1 54 54 ALA H H 1 7.94 0.03 . . . . . . . 54 ALA H . 51180 1 25 . 1 . 1 54 54 ALA C C 13 176.63 0.3 . . . . . . . 54 ALA C . 51180 1 26 . 1 . 1 54 54 ALA CA C 13 50.57 0.3 . . . . . . . 54 ALA CA . 51180 1 27 . 1 . 1 54 54 ALA CB C 13 18.37 0.3 . . . . . . . 54 ALA CB . 51180 1 28 . 1 . 1 54 54 ALA N N 15 126.31 0.5 . . . . . . . 54 ALA N . 51180 1 29 . 1 . 1 55 55 PRO C C 13 178.18 0.3 . . . . . . . 55 PRO C . 51180 1 30 . 1 . 1 55 55 PRO CA C 13 64.20 0.3 . . . . . . . 55 PRO CA . 51180 1 31 . 1 . 1 55 55 PRO CB C 13 31.52 0.3 . . . . . . . 55 PRO CB . 51180 1 32 . 1 . 1 56 56 GLY H H 1 8.81 0.03 . . . . . . . 56 GLY H . 51180 1 33 . 1 . 1 56 56 GLY C C 13 174.32 0.3 . . . . . . . 56 GLY C . 51180 1 34 . 1 . 1 56 56 GLY CA C 13 45.31 0.3 . . . . . . . 56 GLY CA . 51180 1 35 . 1 . 1 56 56 GLY N N 15 112.67 0.5 . . . . . . . 56 GLY N . 51180 1 36 . 1 . 1 57 57 ALA H H 1 7.52 0.03 . . . . . . . 57 ALA H . 51180 1 37 . 1 . 1 57 57 ALA C C 13 178.40 0.3 . . . . . . . 57 ALA C . 51180 1 38 . 1 . 1 57 57 ALA CA C 13 53.70 0.3 . . . . . . . 57 ALA CA . 51180 1 39 . 1 . 1 57 57 ALA CB C 13 21.37 0.3 . . . . . . . 57 ALA CB . 51180 1 40 . 1 . 1 57 57 ALA N N 15 121.92 0.5 . . . . . . . 57 ALA N . 51180 1 41 . 1 . 1 59 59 LEU C C 13 174.9 0.3 . . . . . . . 59 LEU C . 51180 1 42 . 1 . 1 59 59 LEU CA C 13 53.57 0.3 . . . . . . . 59 LEU CA . 51180 1 43 . 1 . 1 59 59 LEU CB C 13 39.63 0.3 . . . . . . . 59 LEU CB . 51180 1 44 . 1 . 1 60 60 ILE H H 1 7.04 0.03 . . . . . . . 60 ILE H . 51180 1 45 . 1 . 1 60 60 ILE C C 13 174.87 0.3 . . . . . . . 60 ILE C . 51180 1 46 . 1 . 1 60 60 ILE CA C 13 62.00 0.3 . . . . . . . 60 ILE CA . 51180 1 47 . 1 . 1 60 60 ILE N N 15 106.80 0.5 . . . . . . . 60 ILE N . 51180 1 48 . 1 . 1 61 61 THR H H 1 7.40 0.03 . . . . . . . 61 THR H . 51180 1 49 . 1 . 1 61 61 THR C C 13 173.67 0.3 . . . . . . . 61 THR C . 51180 1 50 . 1 . 1 61 61 THR CA C 13 59.15 0.3 . . . . . . . 61 THR CA . 51180 1 51 . 1 . 1 61 61 THR CB C 13 72.07 0.3 . . . . . . . 61 THR CB . 51180 1 52 . 1 . 1 61 61 THR N N 15 110.42 0.5 . . . . . . . 61 THR N . 51180 1 53 . 1 . 1 62 62 TYR H H 1 10.25 0.03 . . . . . . . 62 TYR H . 51180 1 54 . 1 . 1 62 62 TYR C C 13 173.93 0.3 . . . . . . . 62 TYR C . 51180 1 55 . 1 . 1 62 62 TYR CA C 13 64.15 0.3 . . . . . . . 62 TYR CA . 51180 1 56 . 1 . 1 62 62 TYR CB C 13 36.57 0.3 . . . . . . . 62 TYR CB . 51180 1 57 . 1 . 1 62 62 TYR N N 15 124.08 0.5 . . . . . . . 62 TYR N . 51180 1 58 . 1 . 1 63 63 PRO C C 13 178.88 0.3 . . . . . . . 63 PRO C . 51180 1 59 . 1 . 1 64 64 ARG H H 1 7.09 0.03 . . . . . . . 64 ARG H . 51180 1 60 . 1 . 1 64 64 ARG CA C 13 60.61 0.3 . . . . . . . 64 ARG CA . 51180 1 61 . 1 . 1 64 64 ARG CB C 13 31.40 0.3 . . . . . . . 64 ARG CB . 51180 1 62 . 1 . 1 64 64 ARG N N 15 113.38 0.5 . . . . . . . 64 ARG N . 51180 1 63 . 1 . 1 65 65 ALA C C 13 178.49 0.3 . . . . . . . 65 ALA C . 51180 1 64 . 1 . 1 66 66 LEU H H 1 8.85 0.03 . . . . . . . 66 LEU H . 51180 1 65 . 1 . 1 66 66 LEU CA C 13 57.81 0.3 . . . . . . . 66 LEU CA . 51180 1 66 . 1 . 1 66 66 LEU N N 15 121.48 0.5 . . . . . . . 66 LEU N . 51180 1 67 . 1 . 1 67 67 TRP H H 1 7.55 0.03 . . . . . . . 67 TRP H . 51180 1 68 . 1 . 1 67 67 TRP HE1 H 1 11.19 0.03 . . . . . . . 67 TRP HE1 . 51180 1 69 . 1 . 1 67 67 TRP C C 13 176.30 0.3 . . . . . . . 67 TRP C . 51180 1 70 . 1 . 1 67 67 TRP CA C 13 59.56 0.3 . . . . . . . 67 TRP CA . 51180 1 71 . 1 . 1 67 67 TRP N N 15 120.30 0.5 . . . . . . . 67 TRP N . 51180 1 72 . 1 . 1 67 67 TRP NE1 N 15 133.3 0.5 . . . . . . . 67 TRP NE1 . 51180 1 73 . 1 . 1 68 68 TRP H H 1 8.55 0.03 . . . . . . . 68 TRP H . 51180 1 74 . 1 . 1 68 68 TRP HE1 H 1 10.42 0.03 . . . . . . . 68 TRP HE1 . 51180 1 75 . 1 . 1 68 68 TRP C C 13 179.55 0.3 . . . . . . . 68 TRP C . 51180 1 76 . 1 . 1 68 68 TRP CA C 13 60.52 0.3 . . . . . . . 68 TRP CA . 51180 1 77 . 1 . 1 68 68 TRP N N 15 119.62 0.5 . . . . . . . 68 TRP N . 51180 1 78 . 1 . 1 68 68 TRP NE1 N 15 130.01 0.5 . . . . . . . 68 TRP NE1 . 51180 1 79 . 1 . 1 69 69 SER H H 1 9.68 0.03 . . . . . . . 69 SER H . 51180 1 80 . 1 . 1 69 69 SER C C 13 176.27 0.3 . . . . . . . 69 SER C . 51180 1 81 . 1 . 1 69 69 SER CA C 13 63.22 0.3 . . . . . . . 69 SER CA . 51180 1 82 . 1 . 1 69 69 SER N N 15 122.35 0.5 . . . . . . . 69 SER N . 51180 1 83 . 1 . 1 70 70 VAL H H 1 7.54 0.03 . . . . . . . 70 VAL H . 51180 1 84 . 1 . 1 70 70 VAL C C 13 177.75 0.3 . . . . . . . 70 VAL C . 51180 1 85 . 1 . 1 70 70 VAL CA C 13 67.43 0.3 . . . . . . . 70 VAL CA . 51180 1 86 . 1 . 1 70 70 VAL N N 15 124.65 0.5 . . . . . . . 70 VAL N . 51180 1 87 . 1 . 1 71 71 GLU H H 1 7.31 0.03 . . . . . . . 71 GLU H . 51180 1 88 . 1 . 1 71 71 GLU C C 13 175.90 0.3 . . . . . . . 71 GLU C . 51180 1 89 . 1 . 1 71 71 GLU CA C 13 58.59 0.3 . . . . . . . 71 GLU CA . 51180 1 90 . 1 . 1 71 71 GLU CB C 13 27.01 0.3 . . . . . . . 71 GLU CB . 51180 1 91 . 1 . 1 71 71 GLU N N 15 114.01 0.5 . . . . . . . 71 GLU N . 51180 1 92 . 1 . 1 72 72 THR C C 13 174.71 0.3 . . . . . . . 72 THR C . 51180 1 93 . 1 . 1 72 72 THR CA C 13 67.24 0.3 . . . . . . . 72 THR CA . 51180 1 94 . 1 . 1 73 73 ALA H H 1 8.31 0.03 . . . . . . . 73 ALA H . 51180 1 95 . 1 . 1 73 73 ALA C C 13 176.45 0.3 . . . . . . . 73 ALA C . 51180 1 96 . 1 . 1 73 73 ALA CA C 13 55.6 0.3 . . . . . . . 73 ALA CA . 51180 1 97 . 1 . 1 73 73 ALA N N 15 125.01 0.5 . . . . . . . 73 ALA N . 51180 1 98 . 1 . 1 74 74 THR H H 1 7.08 0.03 . . . . . . . 74 THR H . 51180 1 99 . 1 . 1 74 74 THR C C 13 176.56 0.3 . . . . . . . 74 THR C . 51180 1 100 . 1 . 1 74 74 THR CA C 13 61.50 0.3 . . . . . . . 74 THR CA . 51180 1 101 . 1 . 1 74 74 THR CB C 13 69.84 0.3 . . . . . . . 74 THR CB . 51180 1 102 . 1 . 1 74 74 THR N N 15 98.13 0.5 . . . . . . . 74 THR N . 51180 1 103 . 1 . 1 75 75 THR H H 1 7.45 0.03 . . . . . . . 75 THR H . 51180 1 104 . 1 . 1 75 75 THR C C 13 172.70 0.3 . . . . . . . 75 THR C . 51180 1 105 . 1 . 1 75 75 THR CA C 13 63.50 0.3 . . . . . . . 75 THR CA . 51180 1 106 . 1 . 1 75 75 THR CB C 13 69.44 0.3 . . . . . . . 75 THR CB . 51180 1 107 . 1 . 1 75 75 THR CG2 C 13 21.79 0.3 . . . . . . . 75 THR CG . 51180 1 108 . 1 . 1 75 75 THR N N 15 111.13 0.5 . . . . . . . 75 THR N . 51180 1 109 . 1 . 1 76 76 VAL H H 1 7.07 0.03 . . . . . . . 76 VAL H . 51180 1 110 . 1 . 1 76 76 VAL C C 13 179.09 0.3 . . . . . . . 76 VAL C . 51180 1 111 . 1 . 1 76 76 VAL CA C 13 66.70 0.3 . . . . . . . 76 VAL CA . 51180 1 112 . 1 . 1 76 76 VAL N N 15 122.27 0.5 . . . . . . . 76 VAL N . 51180 1 113 . 1 . 1 77 77 GLY H H 1 7.75 0.03 . . . . . . . 77 GLY H . 51180 1 114 . 1 . 1 77 77 GLY C C 13 174.68 0.3 . . . . . . . 77 GLY C . 51180 1 115 . 1 . 1 77 77 GLY CA C 13 49.18 0.3 . . . . . . . 77 GLY CA . 51180 1 116 . 1 . 1 77 77 GLY N N 15 101.35 0.5 . . . . . . . 77 GLY N . 51180 1 117 . 1 . 1 78 78 TYR H H 1 7.39 0.03 . . . . . . . 78 TYR H . 51180 1 118 . 1 . 1 78 78 TYR C C 13 178.29 0.3 . . . . . . . 78 TYR C . 51180 1 119 . 1 . 1 78 78 TYR CA C 13 61.9 0.3 . . . . . . . 78 TYR CA . 51180 1 120 . 1 . 1 78 78 TYR CB C 13 38.3 0.3 . . . . . . . 78 TYR CB . 51180 1 121 . 1 . 1 78 78 TYR N N 15 115.95 0.5 . . . . . . . 78 TYR N . 51180 1 122 . 1 . 1 79 79 GLY H H 1 9.57 0.03 . . . . . . . 79 GLY H . 51180 1 123 . 1 . 1 79 79 GLY C C 13 174.47 0.3 . . . . . . . 79 GLY C . 51180 1 124 . 1 . 1 79 79 GLY CA C 13 45.7 0.3 . . . . . . . 79 GLY CA . 51180 1 125 . 1 . 1 79 79 GLY N N 15 101.96 0.5 . . . . . . . 79 GLY N . 51180 1 126 . 1 . 1 80 80 ASP H H 1 8.92 0.03 . . . . . . . 80 ASP H . 51180 1 127 . 1 . 1 80 80 ASP C C 13 175.65 0.3 . . . . . . . 80 ASP C . 51180 1 128 . 1 . 1 80 80 ASP CA C 13 55.70 0.3 . . . . . . . 80 ASP CA . 51180 1 129 . 1 . 1 80 80 ASP CB C 13 37.5 0.3 . . . . . . . 80 ASP CB . 51180 1 130 . 1 . 1 80 80 ASP CG C 13 179.95 0.3 . . . . . . . 80 ASP CG . 51180 1 131 . 1 . 1 80 80 ASP N N 15 119.08 0.5 . . . . . . . 80 ASP N . 51180 1 132 . 1 . 1 81 81 LEU H H 1 7.26 0.03 . . . . . . . 81 LEU H . 51180 1 133 . 1 . 1 81 81 LEU C C 13 175.86 0.3 . . . . . . . 81 LEU C . 51180 1 134 . 1 . 1 81 81 LEU CA C 13 53.30 0.3 . . . . . . . 81 LEU CA . 51180 1 135 . 1 . 1 81 81 LEU CB C 13 47.83 0.3 . . . . . . . 81 LEU CB . 51180 1 136 . 1 . 1 81 81 LEU CG C 13 27.57 0.3 . . . . . . . 81 LEU CG . 51180 1 137 . 1 . 1 81 81 LEU N N 15 118.07 0.5 . . . . . . . 81 LEU N . 51180 1 138 . 1 . 1 82 82 TYR H H 1 7.91 0.03 . . . . . . . 82 TYR H . 51180 1 139 . 1 . 1 82 82 TYR C C 13 172.17 0.3 . . . . . . . 82 TYR C . 51180 1 140 . 1 . 1 82 82 TYR CA C 13 55.65 0.3 . . . . . . . 82 TYR CA . 51180 1 141 . 1 . 1 82 82 TYR CB C 13 35.04 0.3 . . . . . . . 82 TYR CB . 51180 1 142 . 1 . 1 82 82 TYR N N 15 115.88 0.5 . . . . . . . 82 TYR N . 51180 1 143 . 1 . 1 83 83 PRO C C 13 176.54 0.3 . . . . . . . 83 PRO C . 51180 1 144 . 1 . 1 84 84 VAL H H 1 11.11 0.03 . . . . . . . 84 VAL H . 51180 1 145 . 1 . 1 84 84 VAL C C 13 176.22 0.3 . . . . . . . 84 VAL C . 51180 1 146 . 1 . 1 84 84 VAL CA C 13 61.20 0.3 . . . . . . . 84 VAL CA . 51180 1 147 . 1 . 1 84 84 VAL CB C 13 32.59 0.3 . . . . . . . 84 VAL CB . 51180 1 148 . 1 . 1 84 84 VAL N N 15 119.47 0.5 . . . . . . . 84 VAL N . 51180 1 149 . 1 . 1 85 85 THR H H 1 9.15 0.03 . . . . . . . 85 THR H . 51180 1 150 . 1 . 1 85 85 THR C C 13 175.10 0.3 . . . . . . . 85 THR C . 51180 1 151 . 1 . 1 85 85 THR CA C 13 61.11 0.3 . . . . . . . 85 THR CA . 51180 1 152 . 1 . 1 85 85 THR CB C 13 72.75 0.3 . . . . . . . 85 THR CB . 51180 1 153 . 1 . 1 85 85 THR N N 15 116.69 0.5 . . . . . . . 85 THR N . 51180 1 154 . 1 . 1 86 86 LEU H H 1 8.53 0.03 . . . . . . . 86 LEU H . 51180 1 155 . 1 . 1 86 86 LEU CA C 13 59.15 0.3 . . . . . . . 86 LEU CA . 51180 1 156 . 1 . 1 86 86 LEU CB C 13 41.0 0.3 . . . . . . . 86 LEU CB . 51180 1 157 . 1 . 1 86 86 LEU N N 15 122.69 0.5 . . . . . . . 86 LEU N . 51180 1 158 . 1 . 1 87 87 TRP H H 1 7.41 0.03 . . . . . . . 87 TRP H . 51180 1 159 . 1 . 1 87 87 TRP CA C 13 59.81 0.3 . . . . . . . 87 TRP CA . 51180 1 160 . 1 . 1 87 87 TRP N N 15 116.01 0.5 . . . . . . . 87 TRP N . 51180 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 51180 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'KcsA WT 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' . . . 51180 2 6 '2D CC' . . . 51180 2 7 '2D NH' . . . 51180 2 12 '3D HNCA' . . . 51180 2 13 '3D HN(CO)CA' . . . 51180 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 . . 51180 2 2 $software_2 . . 51180 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 13 180.5 0.3 . . . . . . . 41 LEU C . 51180 2 2 . 1 . 1 42 42 ALA H H 1 9.43 0.03 . . . . . . . 42 ALA H . 51180 2 3 . 1 . 1 42 42 ALA C C 13 179.89 0.3 . . . . . . . 42 ALA C . 51180 2 4 . 1 . 1 42 42 ALA N N 15 120.71 0.5 . . . . . . . 42 ALA N . 51180 2 5 . 1 . 1 43 43 GLY H H 1 9.25 0.03 . . . . . . . 43 GLY H . 51180 2 6 . 1 . 1 43 43 GLY N N 15 109.71 0.5 . . . . . . . 43 GLY N . 51180 2 7 . 1 . 1 44 44 SER C C 13 174.46 0.3 . . . . . . . 44 SER C . 51180 2 8 . 1 . 1 44 44 SER CA C 13 64.77 0.3 . . . . . . . 44 SER CA . 51180 2 9 . 1 . 1 44 44 SER CB C 13 63.13 0.3 . . . . . . . 44 SER CB . 51180 2 10 . 1 . 1 45 45 TYR H H 1 7.11 0.03 . . . . . . . 45 TYR H . 51180 2 11 . 1 . 1 45 45 TYR N N 15 120.25 0.5 . . . . . . . 45 TYR N . 51180 2 12 . 1 . 1 48 48 VAL C C 13 178.45 0.3 . . . . . . . 48 VAL C . 51180 2 13 . 1 . 1 48 48 VAL CA C 13 65.93 0.3 . . . . . . . 48 VAL CA . 51180 2 14 . 1 . 1 54 54 ALA H H 1 8.01 0.03 . . . . . . . 54 ALA H . 51180 2 15 . 1 . 1 54 54 ALA C C 13 176.30 0.3 . . . . . . . 54 ALA C . 51180 2 16 . 1 . 1 54 54 ALA CA C 13 50.35 0.3 . . . . . . . 54 ALA CA . 51180 2 17 . 1 . 1 54 54 ALA CB C 13 18.26 0.3 . . . . . . . 54 ALA CB . 51180 2 18 . 1 . 1 54 54 ALA N N 15 126.07 0.5 . . . . . . . 54 ALA N . 51180 2 19 . 1 . 1 55 55 PRO C C 13 178.04 0.3 . . . . . . . 55 PRO C . 51180 2 20 . 1 . 1 55 55 PRO CA C 13 63.63 0.3 . . . . . . . 55 PRO CA . 51180 2 21 . 1 . 1 56 56 GLY H H 1 8.83 0.03 . . . . . . . 56 GLY H . 51180 2 22 . 1 . 1 56 56 GLY N N 15 112.52 0.5 . . . . . . . 56 GLY N . 51180 2 23 . 1 . 1 57 57 ALA C C 13 178.18 0.3 . . . . . . . 57 ALA C . 51180 2 24 . 1 . 1 57 57 ALA CA C 13 53.56 0.3 . . . . . . . 57 ALA CA . 51180 2 25 . 1 . 1 57 57 ALA CB C 13 21.39 0.3 . . . . . . . 57 ALA CB . 51180 2 26 . 1 . 1 59 59 LEU C C 13 174.49 0.3 . . . . . . . 59 LEU C . 51180 2 27 . 1 . 1 59 59 LEU CA C 13 53.53 0.3 . . . . . . . 59 LEU CA . 51180 2 28 . 1 . 1 59 59 LEU CB C 13 39.69 0.3 . . . . . . . 59 LEU CB . 51180 2 29 . 1 . 1 60 60 ILE H H 1 7.08 0.03 . . . . . . . 60 ILE H . 51180 2 30 . 1 . 1 60 60 ILE C C 13 176.08 0.3 . . . . . . . 60 ILE C . 51180 2 31 . 1 . 1 60 60 ILE N N 15 107.08 0.5 . . . . . . . 60 ILE N . 51180 2 32 . 1 . 1 61 61 THR H H 1 7.46 0.03 . . . . . . . 61 THR H . 51180 2 33 . 1 . 1 61 61 THR C C 13 173.73 0.3 . . . . . . . 61 THR C . 51180 2 34 . 1 . 1 61 61 THR N N 15 110.24 0.5 . . . . . . . 61 THR N . 51180 2 35 . 1 . 1 62 62 TYR H H 1 10.34 0.03 . . . . . . . 62 TYR H . 51180 2 36 . 1 . 1 62 62 TYR C C 13 173.89 0.3 . . . . . . . 62 TYR C . 51180 2 37 . 1 . 1 62 62 TYR N N 15 124.47 0.5 . . . . . . . 62 TYR N . 51180 2 38 . 1 . 1 63 63 PRO C C 13 178.89 0.3 . . . . . . . 63 PRO C . 51180 2 39 . 1 . 1 64 64 ARG H H 1 7.10 0.03 . . . . . . . 64 ARG H . 51180 2 40 . 1 . 1 64 64 ARG N N 15 113.45 0.5 . . . . . . . 64 ARG N . 51180 2 41 . 1 . 1 68 68 TRP C C 13 179.73 0.3 . . . . . . . 68 TRP C . 51180 2 42 . 1 . 1 68 68 TRP CA C 13 60.50 0.3 . . . . . . . 68 TRP CA . 51180 2 43 . 1 . 1 69 69 SER H H 1 9.81 0.03 . . . . . . . 69 SER H . 51180 2 44 . 1 . 1 69 69 SER C C 13 176.26 0.3 . . . . . . . 69 SER C . 51180 2 45 . 1 . 1 69 69 SER CA C 13 63.25 0.3 . . . . . . . 69 SER CA . 51180 2 46 . 1 . 1 69 69 SER CB C 13 60.85 0.3 . . . . . . . 69 SER CB . 51180 2 47 . 1 . 1 69 69 SER N N 15 122.82 0.5 . . . . . . . 69 SER N . 51180 2 48 . 1 . 1 70 70 VAL H H 1 7.57 0.03 . . . . . . . 70 VAL H . 51180 2 49 . 1 . 1 70 70 VAL N N 15 124.64 0.5 . . . . . . . 70 VAL N . 51180 2 50 . 1 . 1 72 72 THR C C 13 174.84 0.3 . . . . . . . 72 THR C . 51180 2 51 . 1 . 1 72 72 THR CA C 13 67.82 0.3 . . . . . . . 72 THR CA . 51180 2 52 . 1 . 1 73 73 ALA H H 1 8.41 0.03 . . . . . . . 73 ALA H . 51180 2 53 . 1 . 1 73 73 ALA C C 13 176.68 0.3 . . . . . . . 73 ALA C . 51180 2 54 . 1 . 1 73 73 ALA CA C 13 55.48 0.3 . . . . . . . 73 ALA CA . 51180 2 55 . 1 . 1 73 73 ALA N N 15 125.81 0.5 . . . . . . . 73 ALA N . 51180 2 56 . 1 . 1 74 74 THR H H 1 7.17 0.03 . . . . . . . 74 THR H . 51180 2 57 . 1 . 1 74 74 THR C C 13 176.99 0.3 . . . . . . . 74 THR C . 51180 2 58 . 1 . 1 74 74 THR CA C 13 61.59 0.3 . . . . . . . 74 THR CA . 51180 2 59 . 1 . 1 74 74 THR CB C 13 70.25 0.3 . . . . . . . 74 THR CB . 51180 2 60 . 1 . 1 74 74 THR N N 15 98.46 0.5 . . . . . . . 74 THR N . 51180 2 61 . 1 . 1 75 75 THR H H 1 7.65 0.03 . . . . . . . 75 THR H . 51180 2 62 . 1 . 1 75 75 THR C C 13 174.51 0.3 . . . . . . . 75 THR C . 51180 2 63 . 1 . 1 75 75 THR CA C 13 62.35 0.3 . . . . . . . 75 THR CA . 51180 2 64 . 1 . 1 75 75 THR CB C 13 69.84 0.3 . . . . . . . 75 THR CB . 51180 2 65 . 1 . 1 75 75 THR N N 15 111.45 0.5 . . . . . . . 75 THR N . 51180 2 66 . 1 . 1 76 76 VAL H H 1 7.71 0.03 . . . . . . . 76 VAL H . 51180 2 67 . 1 . 1 76 76 VAL C C 13 177.06 0.3 . . . . . . . 76 VAL C . 51180 2 68 . 1 . 1 76 76 VAL CA C 13 66.80 0.3 . . . . . . . 76 VAL CA . 51180 2 69 . 1 . 1 76 76 VAL N N 15 128.27 0.5 . . . . . . . 76 VAL N . 51180 2 70 . 1 . 1 77 77 GLY H H 1 7.76 0.03 . . . . . . . 77 GLY H . 51180 2 71 . 1 . 1 77 77 GLY C C 13 174.85 0.3 . . . . . . . 77 GLY C . 51180 2 72 . 1 . 1 77 77 GLY CA C 13 49.30 0.3 . . . . . . . 77 GLY CA . 51180 2 73 . 1 . 1 77 77 GLY N N 15 102.05 0.5 . . . . . . . 77 GLY N . 51180 2 74 . 1 . 1 78 78 TYR C C 13 176.63 0.3 . . . . . . . 78 TYR C . 51180 2 75 . 1 . 1 79 79 GLY H H 1 9.51 0.03 . . . . . . . 79 GLY H . 51180 2 76 . 1 . 1 79 79 GLY C C 13 174.46 0.3 . . . . . . . 79 GLY C . 51180 2 77 . 1 . 1 79 79 GLY CA C 13 45.50 0.3 . . . . . . . 79 GLY CA . 51180 2 78 . 1 . 1 79 79 GLY N N 15 101.19 0.5 . . . . . . . 79 GLY N . 51180 2 79 . 1 . 1 80 80 ASP H H 1 8.85 0.03 . . . . . . . 80 ASP H . 51180 2 80 . 1 . 1 80 80 ASP C C 13 175.59 0.3 . . . . . . . 80 ASP C . 51180 2 81 . 1 . 1 80 80 ASP CA C 13 55.65 0.3 . . . . . . . 80 ASP CA . 51180 2 82 . 1 . 1 80 80 ASP CB C 13 37.55 0.3 . . . . . . . 80 ASP CB . 51180 2 83 . 1 . 1 80 80 ASP N N 15 118.50 0.5 . . . . . . . 80 ASP N . 51180 2 84 . 1 . 1 81 81 LEU H H 1 7.27 0.03 . . . . . . . 81 LEU H . 51180 2 85 . 1 . 1 81 81 LEU C C 13 175.81 0.3 . . . . . . . 81 LEU C . 51180 2 86 . 1 . 1 81 81 LEU CA C 13 53.22 0.3 . . . . . . . 81 LEU CA . 51180 2 87 . 1 . 1 81 81 LEU CB C 13 47.98 0.3 . . . . . . . 81 LEU CB . 51180 2 88 . 1 . 1 81 81 LEU N N 15 117.9 0.5 . . . . . . . 81 LEU N . 51180 2 89 . 1 . 1 82 82 TYR H H 1 7.68 0.03 . . . . . . . 82 TYR H . 51180 2 90 . 1 . 1 82 82 TYR C C 13 172.03 0.3 . . . . . . . 82 TYR C . 51180 2 91 . 1 . 1 82 82 TYR CA C 13 55.37 0.3 . . . . . . . 82 TYR CA . 51180 2 92 . 1 . 1 82 82 TYR CB C 13 35.1 0.3 . . . . . . . 82 TYR CB . 51180 2 93 . 1 . 1 82 82 TYR N N 15 115.52 0.5 . . . . . . . 82 TYR N . 51180 2 94 . 1 . 1 83 83 PRO C C 13 176.61 0.3 . . . . . . . 83 PRO C . 51180 2 95 . 1 . 1 84 84 VAL H H 1 11.12 0.03 . . . . . . . 84 VAL H . 51180 2 96 . 1 . 1 84 84 VAL C C 13 176.34 0.3 . . . . . . . 84 VAL C . 51180 2 97 . 1 . 1 84 84 VAL N N 15 119.14 0.5 . . . . . . . 84 VAL N . 51180 2 98 . 1 . 1 85 85 THR H H 1 9.18 0.03 . . . . . . . 85 THR H . 51180 2 99 . 1 . 1 85 85 THR C C 13 175.01 0.3 . . . . . . . 85 THR C . 51180 2 100 . 1 . 1 85 85 THR CA C 13 60.97 0.3 . . . . . . . 85 THR CA . 51180 2 101 . 1 . 1 85 85 THR CB C 13 72.78 0.3 . . . . . . . 85 THR CB . 51180 2 102 . 1 . 1 85 85 THR N N 15 116.4 0.5 . . . . . . . 85 THR N . 51180 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 51180 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'KcsA WT pH 4, 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 8 '3D HNCO' . . . 51180 3 9 '3D HNCA' . . . 51180 3 10 '2D CC' . . . 51180 3 11 '2D NH' . . . 51180 3 14 '3D HN(CO)CA' . . . 51180 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 . . 51180 3 2 $software_2 . . 51180 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 13 180.58 0.3 . . . . . . . 41 LEU C . 51180 3 2 . 1 . 1 41 41 LEU CA C 13 58.46 0.3 . . . . . . . 41 LEU CA . 51180 3 3 . 1 . 1 42 42 ALA H H 1 9.31 0.03 . . . . . . . 42 ALA H . 51180 3 4 . 1 . 1 42 42 ALA C C 13 180.88 0.3 . . . . . . . 42 ALA C . 51180 3 5 . 1 . 1 42 42 ALA CA C 13 55.25 0.3 . . . . . . . 42 ALA CA . 51180 3 6 . 1 . 1 42 42 ALA N N 15 120.40 0.5 . . . . . . . 42 ALA N . 51180 3 7 . 1 . 1 43 43 GLY H H 1 9.33 0.03 . . . . . . . 43 GLY H . 51180 3 8 . 1 . 1 43 43 GLY N N 15 109.58 0.5 . . . . . . . 43 GLY N . 51180 3 9 . 1 . 1 44 44 SER C C 13 175.34 0.3 . . . . . . . 44 SER C . 51180 3 10 . 1 . 1 44 44 SER CA C 13 63.90 0.3 . . . . . . . 44 SER CA . 51180 3 11 . 1 . 1 45 45 TYR H H 1 7.40 0.03 . . . . . . . 45 TYR H . 51180 3 12 . 1 . 1 45 45 TYR CA C 13 62.01 0.3 . . . . . . . 45 TYR CA . 51180 3 13 . 1 . 1 45 45 TYR N N 15 121.10 0.5 . . . . . . . 45 TYR N . 51180 3 14 . 1 . 1 47 47 ALA C C 13 178.74 0.3 . . . . . . . 47 ALA C . 51180 3 15 . 1 . 1 47 47 ALA CA C 13 56.14 0.3 . . . . . . . 47 ALA CA . 51180 3 16 . 1 . 1 48 48 VAL H H 1 7.50 0.03 . . . . . . . 48 VAL H . 51180 3 17 . 1 . 1 48 48 VAL C C 13 178.3 0.3 . . . . . . . 48 VAL C . 51180 3 18 . 1 . 1 48 48 VAL CA C 13 65.92 0.3 . . . . . . . 48 VAL CA . 51180 3 19 . 1 . 1 48 48 VAL N N 15 116.45 0.5 . . . . . . . 48 VAL N . 51180 3 20 . 1 . 1 53 53 GLY C C 13 174.51 0.3 . . . . . . . 53 GLY C . 51180 3 21 . 1 . 1 54 54 ALA H H 1 7.91 0.03 . . . . . . . 54 ALA H . 51180 3 22 . 1 . 1 54 54 ALA C C 13 176.48 0.3 . . . . . . . 54 ALA C . 51180 3 23 . 1 . 1 54 54 ALA CA C 13 50.04 0.3 . . . . . . . 54 ALA CA . 51180 3 24 . 1 . 1 54 54 ALA CB C 13 18.36 0.3 . . . . . . . 54 ALA CB . 51180 3 25 . 1 . 1 54 54 ALA N N 15 125.70 0.5 . . . . . . . 54 ALA N . 51180 3 26 . 1 . 1 55 55 PRO C C 13 178.6 0.3 . . . . . . . 55 PRO C . 51180 3 27 . 1 . 1 55 55 PRO CA C 13 63.89 0.3 . . . . . . . 55 PRO CA . 51180 3 28 . 1 . 1 55 55 PRO CB C 13 31.43 0.3 . . . . . . . 55 PRO CB . 51180 3 29 . 1 . 1 56 56 GLY CA C 13 45.60 0.3 . . . . . . . 56 GLY CA . 51180 3 30 . 1 . 1 57 57 ALA H H 1 7.31 0.03 . . . . . . . 57 ALA H . 51180 3 31 . 1 . 1 57 57 ALA C C 13 178.01 0.3 . . . . . . . 57 ALA C . 51180 3 32 . 1 . 1 57 57 ALA CA C 13 53.43 0.3 . . . . . . . 57 ALA CA . 51180 3 33 . 1 . 1 57 57 ALA CB C 13 21.4 0.3 . . . . . . . 57 ALA CB . 51180 3 34 . 1 . 1 57 57 ALA N N 15 121.10 0.5 . . . . . . . 57 ALA N . 51180 3 35 . 1 . 1 59 59 LEU C C 13 174.77 0.3 . . . . . . . 59 LEU C . 51180 3 36 . 1 . 1 59 59 LEU CA C 13 53.66 0.3 . . . . . . . 59 LEU CA . 51180 3 37 . 1 . 1 59 59 LEU CB C 13 39.59 0.3 . . . . . . . 59 LEU CB . 51180 3 38 . 1 . 1 60 60 ILE H H 1 7.19 0.03 . . . . . . . 60 ILE H . 51180 3 39 . 1 . 1 60 60 ILE C C 13 175.88 0.3 . . . . . . . 60 ILE C . 51180 3 40 . 1 . 1 60 60 ILE CA C 13 61.91 0.3 . . . . . . . 60 ILE CA . 51180 3 41 . 1 . 1 60 60 ILE N N 15 106.66 0.5 . . . . . . . 60 ILE N . 51180 3 42 . 1 . 1 61 61 THR H H 1 7.41 0.03 . . . . . . . 61 THR H . 51180 3 43 . 1 . 1 61 61 THR C C 13 173.59 0.3 . . . . . . . 61 THR C . 51180 3 44 . 1 . 1 61 61 THR CA C 13 58.98 0.3 . . . . . . . 61 THR CA . 51180 3 45 . 1 . 1 61 61 THR N N 15 110.05 0.5 . . . . . . . 61 THR N . 51180 3 46 . 1 . 1 62 62 TYR H H 1 10.26 0.03 . . . . . . . 62 TYR H . 51180 3 47 . 1 . 1 62 62 TYR C C 13 174.2 0.3 . . . . . . . 62 TYR C . 51180 3 48 . 1 . 1 62 62 TYR CA C 13 64.21 0.3 . . . . . . . 62 TYR CA . 51180 3 49 . 1 . 1 62 62 TYR CB C 13 36.5 0.3 . . . . . . . 62 TYR CB . 51180 3 50 . 1 . 1 62 62 TYR N N 15 124.10 0.5 . . . . . . . 62 TYR N . 51180 3 51 . 1 . 1 63 63 PRO C C 13 179.04 0.3 . . . . . . . 63 PRO C . 51180 3 52 . 1 . 1 63 63 PRO CA C 13 66.95 0.3 . . . . . . . 63 PRO CA . 51180 3 53 . 1 . 1 64 64 ARG H H 1 7.16 0.03 . . . . . . . 64 ARG H . 51180 3 54 . 1 . 1 64 64 ARG CA C 13 60.68 0.3 . . . . . . . 64 ARG CA . 51180 3 55 . 1 . 1 64 64 ARG N N 15 113.69 0.5 . . . . . . . 64 ARG N . 51180 3 56 . 1 . 1 67 67 TRP HE1 H 1 10.91 0.03 . . . . . . . 67 TRP HE1 . 51180 3 57 . 1 . 1 67 67 TRP C C 13 176.7 0.3 . . . . . . . 67 TRP C . 51180 3 58 . 1 . 1 67 67 TRP NE1 N 15 134.02 0.5 . . . . . . . 67 TRP NE1 . 51180 3 59 . 1 . 1 68 68 TRP H H 1 8.66 0.03 . . . . . . . 68 TRP H . 51180 3 60 . 1 . 1 68 68 TRP C C 13 180.56 0.3 . . . . . . . 68 TRP C . 51180 3 61 . 1 . 1 68 68 TRP CA C 13 60.01 0.3 . . . . . . . 68 TRP CA . 51180 3 62 . 1 . 1 68 68 TRP N N 15 120.00 0.5 . . . . . . . 68 TRP N . 51180 3 63 . 1 . 1 69 69 SER H H 1 9.57 0.03 . . . . . . . 69 SER H . 51180 3 64 . 1 . 1 69 69 SER C C 13 175.93 0.3 . . . . . . . 69 SER C . 51180 3 65 . 1 . 1 69 69 SER CA C 13 63.79 0.3 . . . . . . . 69 SER CA . 51180 3 66 . 1 . 1 69 69 SER CB C 13 61.05 0.3 . . . . . . . 69 SER CB . 51180 3 67 . 1 . 1 69 69 SER N N 15 123.87 0.5 . . . . . . . 69 SER N . 51180 3 68 . 1 . 1 70 70 VAL H H 1 7.38 0.03 . . . . . . . 70 VAL H . 51180 3 69 . 1 . 1 70 70 VAL CA C 13 66.85 0.3 . . . . . . . 70 VAL CA . 51180 3 70 . 1 . 1 70 70 VAL N N 15 125.13 0.5 . . . . . . . 70 VAL N . 51180 3 71 . 1 . 1 72 72 THR C C 13 173.77 0.3 . . . . . . . 72 THR C . 51180 3 72 . 1 . 1 72 72 THR CA C 13 67.98 0.3 . . . . . . . 72 THR CA . 51180 3 73 . 1 . 1 73 73 ALA CA C 13 55.10 0.3 . . . . . . . 73 ALA CA . 51180 3 74 . 1 . 1 74 74 THR H H 1 6.92 0.03 . . . . . . . 74 THR H . 51180 3 75 . 1 . 1 74 74 THR C C 13 177.5 0.3 . . . . . . . 74 THR C . 51180 3 76 . 1 . 1 74 74 THR CA C 13 62.03 0.3 . . . . . . . 74 THR CA . 51180 3 77 . 1 . 1 74 74 THR CB C 13 70.71 0.3 . . . . . . . 74 THR CB . 51180 3 78 . 1 . 1 74 74 THR N N 15 98.0 0.5 . . . . . . . 74 THR N . 51180 3 79 . 1 . 1 75 75 THR H H 1 7.52 0.03 . . . . . . . 75 THR H . 51180 3 80 . 1 . 1 75 75 THR C C 13 173.22 0.3 . . . . . . . 75 THR C . 51180 3 81 . 1 . 1 75 75 THR CA C 13 62.82 0.3 . . . . . . . 75 THR CA . 51180 3 82 . 1 . 1 75 75 THR CB C 13 69.49 0.3 . . . . . . . 75 THR CB . 51180 3 83 . 1 . 1 75 75 THR N N 15 115.3 0.5 . . . . . . . 75 THR N . 51180 3 84 . 1 . 1 76 76 VAL H H 1 7.3 0.03 . . . . . . . 76 VAL H . 51180 3 85 . 1 . 1 76 76 VAL C C 13 176.10 0.3 . . . . . . . 76 VAL C . 51180 3 86 . 1 . 1 76 76 VAL CA C 13 65.80 0.3 . . . . . . . 76 VAL CA . 51180 3 87 . 1 . 1 76 76 VAL CB C 13 30.4 0.3 . . . . . . . 76 VAL CB . 51180 3 88 . 1 . 1 76 76 VAL N N 15 119.6 0.5 . . . . . . . 76 VAL N . 51180 3 89 . 1 . 1 77 77 GLY H H 1 8.18 0.03 . . . . . . . 77 GLY H . 51180 3 90 . 1 . 1 77 77 GLY C C 13 175.81 0.3 . . . . . . . 77 GLY C . 51180 3 91 . 1 . 1 77 77 GLY CA C 13 48.48 0.3 . . . . . . . 77 GLY CA . 51180 3 92 . 1 . 1 77 77 GLY N N 15 107.0 0.5 . . . . . . . 77 GLY N . 51180 3 93 . 1 . 1 78 78 TYR H H 1 6.29 0.03 . . . . . . . 78 TYR H . 51180 3 94 . 1 . 1 78 78 TYR C C 13 178.01 0.3 . . . . . . . 78 TYR C . 51180 3 95 . 1 . 1 78 78 TYR CA C 13 57.52 0.3 . . . . . . . 78 TYR CA . 51180 3 96 . 1 . 1 78 78 TYR N N 15 117.7 0.5 . . . . . . . 78 TYR N . 51180 3 97 . 1 . 1 79 79 GLY H H 1 9.11 0.03 . . . . . . . 79 GLY H . 51180 3 98 . 1 . 1 79 79 GLY C C 13 174.14 0.3 . . . . . . . 79 GLY C . 51180 3 99 . 1 . 1 79 79 GLY CA C 13 47.7 0.3 . . . . . . . 79 GLY CA . 51180 3 100 . 1 . 1 79 79 GLY N N 15 102.22 0.5 . . . . . . . 79 GLY N . 51180 3 101 . 1 . 1 80 80 ASP H H 1 9.86 0.03 . . . . . . . 80 ASP H . 51180 3 102 . 1 . 1 80 80 ASP C C 13 176.4 0.3 . . . . . . . 80 ASP C . 51180 3 103 . 1 . 1 80 80 ASP CA C 13 54.89 0.3 . . . . . . . 80 ASP CA . 51180 3 104 . 1 . 1 80 80 ASP CB C 13 37.41 0.3 . . . . . . . 80 ASP CB . 51180 3 105 . 1 . 1 80 80 ASP CG C 13 179.41 0.3 . . . . . . . 80 ASP CG . 51180 3 106 . 1 . 1 80 80 ASP N N 15 115.46 0.5 . . . . . . . 80 ASP N . 51180 3 107 . 1 . 1 81 81 LEU H H 1 7.95 0.03 . . . . . . . 81 LEU H . 51180 3 108 . 1 . 1 81 81 LEU C C 13 176.15 0.3 . . . . . . . 81 LEU C . 51180 3 109 . 1 . 1 81 81 LEU CA C 13 53.64 0.3 . . . . . . . 81 LEU CA . 51180 3 110 . 1 . 1 81 81 LEU CB C 13 48.7 0.3 . . . . . . . 81 LEU CB . 51180 3 111 . 1 . 1 81 81 LEU N N 15 119.1 0.5 . . . . . . . 81 LEU N . 51180 3 112 . 1 . 1 82 82 TYR H H 1 7.83 0.03 . . . . . . . 82 TYR H . 51180 3 113 . 1 . 1 82 82 TYR C C 13 172.50 0.3 . . . . . . . 82 TYR C . 51180 3 114 . 1 . 1 82 82 TYR CA C 13 53.44 0.3 . . . . . . . 82 TYR CA . 51180 3 115 . 1 . 1 82 82 TYR CB C 13 36.33 0.3 . . . . . . . 82 TYR CB . 51180 3 116 . 1 . 1 82 82 TYR N N 15 115.06 0.5 . . . . . . . 82 TYR N . 51180 3 117 . 1 . 1 83 83 PRO C C 13 177.05 0.3 . . . . . . . 83 PRO C . 51180 3 118 . 1 . 1 83 83 PRO CA C 13 61.48 0.3 . . . . . . . 83 PRO CA . 51180 3 119 . 1 . 1 84 84 VAL H H 1 10.78 0.03 . . . . . . . 84 VAL H . 51180 3 120 . 1 . 1 84 84 VAL C C 13 176.14 0.3 . . . . . . . 84 VAL C . 51180 3 121 . 1 . 1 84 84 VAL CA C 13 61.46 0.3 . . . . . . . 84 VAL CA . 51180 3 122 . 1 . 1 84 84 VAL N N 15 117.25 0.5 . . . . . . . 84 VAL N . 51180 3 123 . 1 . 1 85 85 THR H H 1 9.46 0.03 . . . . . . . 85 THR H . 51180 3 124 . 1 . 1 85 85 THR C C 13 174.80 0.3 . . . . . . . 85 THR C . 51180 3 125 . 1 . 1 85 85 THR CA C 13 61.56 0.3 . . . . . . . 85 THR CA . 51180 3 126 . 1 . 1 85 85 THR N N 15 116.09 0.5 . . . . . . . 85 THR N . 51180 3 127 . 1 . 1 86 86 LEU H H 1 8.81 0.03 . . . . . . . 86 LEU H . 51180 3 128 . 1 . 1 86 86 LEU CA C 13 59.18 0.3 . . . . . . . 86 LEU CA . 51180 3 129 . 1 . 1 86 86 LEU N N 15 122.7 0.5 . . . . . . . 86 LEU N . 51180 3 stop_ save_