################################### # 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 27680 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _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 HNCACB' . . . 27680 1 3 '3D HNCA' . . . 27680 1 4 '3D HNCO' . . . 27680 1 5 NH . . . 27680 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 13 180.44 0.30 . 1 . . . . . 41 L C . 27680 1 2 . 1 1 42 42 ALA H H 1 9.43 0.03 . 1 . . . . . 42 A H . 27680 1 3 . 1 1 42 42 ALA C C 13 179.74 0.30 . 1 . . . . . 42 A C . 27680 1 4 . 1 1 42 42 ALA CA C 13 54.82 0.30 . 1 . . . . . 42 A CA . 27680 1 5 . 1 1 42 42 ALA N N 15 121.21 0.50 . 1 . . . . . 42 A N . 27680 1 6 . 1 1 43 43 GLY H H 1 9.21 0.03 . 1 . . . . . 43 G H . 27680 1 7 . 1 1 43 43 GLY C C 13 175.77 0.30 . 1 . . . . . 43 G C . 27680 1 8 . 1 1 43 43 GLY CA C 13 47.39 0.30 . 1 . . . . . 43 G CA . 27680 1 9 . 1 1 43 43 GLY N N 15 109.95 0.50 . 1 . . . . . 43 G N . 27680 1 10 . 1 1 44 44 SER H H 1 7.65 0.03 . 1 . . . . . 44 S H . 27680 1 11 . 1 1 44 44 SER C C 13 174.16 0.30 . 1 . . . . . 44 S C . 27680 1 12 . 1 1 44 44 SER CA C 13 64.84 0.30 . 1 . . . . . 44 S CA . 27680 1 13 . 1 1 44 44 SER CB C 13 63.1 0.30 . 1 . . . . . 44 S CB . 27680 1 14 . 1 1 44 44 SER N N 15 115.7 0.50 . 1 . . . . . 44 S N . 27680 1 15 . 1 1 45 45 TYR H H 1 7.05 0.03 . 1 . . . . . 45 Y H . 27680 1 16 . 1 1 45 45 TYR CA C 13 61.78 0.30 . 1 . . . . . 45 Y CA . 27680 1 17 . 1 1 45 45 TYR N N 15 120.44 0.50 . 1 . . . . . 45 Y N . 27680 1 18 . 1 1 47 47 ALA C C 13 178.11 0.30 . 1 . . . . . 47 A C . 27680 1 19 . 1 1 48 48 VAL H H 1 7.05 0.03 . 1 . . . . . 48 V H . 27680 1 20 . 1 1 48 48 VAL C C 13 178.6 0.30 . 1 . . . . . 48 V C . 27680 1 21 . 1 1 48 48 VAL CA C 13 66.16 0.30 . 1 . . . . . 48 V CA . 27680 1 22 . 1 1 48 48 VAL CB C 13 31.51 0.30 . 1 . . . . . 48 V CB . 27680 1 23 . 1 1 48 48 VAL N N 15 117.03 0.50 . 1 . . . . . 48 V N . 27680 1 24 . 1 1 53 53 GLY C C 13 173.89 0.30 . 1 . . . . . 53 G C . 27680 1 25 . 1 1 54 54 ALA H H 1 7.88 0.03 . 1 . . . . . 54 A H . 27680 1 26 . 1 1 54 54 ALA CA C 13 50.15 0.30 . 1 . . . . . 54 A CA . 27680 1 27 . 1 1 54 54 ALA CB C 13 18.18 0.30 . 1 . . . . . 54 A CB . 27680 1 28 . 1 1 54 54 ALA C C 13 176.84 0.30 . 1 . . . . . 54 A CB . 27680 1 29 . 1 1 54 54 ALA N N 15 126.25 0.50 . 1 . . . . . 54 A N . 27680 1 30 . 1 1 55 55 PRO C C 13 178.49 0.30 . 1 . . . . . 55 P C . 27680 1 31 . 1 1 55 55 PRO CA C 13 64.16 0.30 . 1 . . . . . 55 P CA . 27680 1 32 . 1 1 55 55 PRO CB C 13 31.55 0.30 . 1 . . . . . 55 P CB . 27680 1 33 . 1 1 56 56 GLY H H 1 8.81 0.03 . 1 . . . . . 56 G H . 27680 1 34 . 1 1 56 56 GLY C C 13 173.83 0.30 . 1 . . . . . 56 G C . 27680 1 35 . 1 1 56 56 GLY N N 15 111.59 0.50 . 1 . . . . . 56 G N . 27680 1 36 . 1 1 57 57 ALA H H 1 7.51 0.03 . 1 . . . . . 57 A H . 27680 1 37 . 1 1 57 57 ALA CA C 13 53.53 0.30 . 1 . . . . . 57 A CA . 27680 1 38 . 1 1 57 57 ALA CB C 13 21.25 0.30 . 1 . . . . . 57 A CB . 27680 1 39 . 1 1 57 57 ALA N N 15 122.02 0.50 . 1 . . . . . 57 A N . 27680 1 40 . 1 1 59 59 LEU C C 13 174.63 0.30 . 1 . . . . . 59 L C . 27680 1 41 . 1 1 59 59 LEU CA C 13 53.61 0.30 . 1 . . . . . 59 L CA . 27680 1 42 . 1 1 59 59 LEU CB C 13 39.63 0.30 . 1 . . . . . 59 L CB . 27680 1 43 . 1 1 60 60 ILE H H 1 7.03 0.03 . 1 . . . . . 60 I H . 27680 1 44 . 1 1 60 60 ILE C C 13 174.91 0.30 . 1 . . . . . 60 I C . 27680 1 45 . 1 1 60 60 ILE CA C 13 61.8 0.30 . 1 . . . . . 60 I CA . 27680 1 46 . 1 1 60 60 ILE N N 15 106.85 0.50 . 1 . . . . . 60 I N . 27680 1 47 . 1 1 61 61 THR H H 1 7.36 0.03 . 1 . . . . . 61 T H . 27680 1 48 . 1 1 61 61 THR C C 13 173.57 0.30 . 1 . . . . . 61 T C . 27680 1 49 . 1 1 61 61 THR CA C 13 59.01 0.30 . 1 . . . . . 61 T CA . 27680 1 50 . 1 1 61 61 THR CB C 13 72.12 0.30 . 1 . . . . . 61 T CB . 27680 1 51 . 1 1 61 61 THR N N 15 110.3 0.50 . 1 . . . . . 61 T N . 27680 1 52 . 1 1 62 62 TYR H H 1 10.29 0.03 . 1 . . . . . 62 Y H . 27680 1 53 . 1 1 62 62 TYR C C 13 173.91 0.30 . 1 . . . . . 62 Y C . 27680 1 54 . 1 1 62 62 TYR CA C 13 64.25 0.30 . 1 . . . . . 62 Y CA . 27680 1 55 . 1 1 62 62 TYR CB C 13 36.64 0.30 . 1 . . . . . 62 Y CB . 27680 1 56 . 1 1 62 62 TYR N N 15 124.72 0.50 . 1 . . . . . 62 Y N . 27680 1 57 . 1 1 64 64 ARG H H 1 6.93 0.03 . 1 . . . . . 64 R H . 27680 1 58 . 1 1 65 65 ALA C C 13 178.68 0.30 . 1 . . . . . 65 A C . 27680 1 59 . 1 1 66 66 LEU H H 1 8.88 0.03 . 1 . . . . . 66 L H . 27680 1 60 . 1 1 66 66 LEU C C 13 179.81 0.30 . 1 . . . . . 66 L C . 27680 1 61 . 1 1 66 66 LEU CA C 13 58.08 0.30 . 1 . . . . . 66 L CA . 27680 1 62 . 1 1 66 66 LEU N N 15 121.48 0.50 . 1 . . . . . 66 L N . 27680 1 63 . 1 1 67 67 TRP H H 1 7.66 0.03 . 1 . . . . . 67 W H . 27680 1 64 . 1 1 67 67 TRP HE1 H 1 11.98 0.03 . 1 . . . . . 67 W HE1 . 27680 1 65 . 1 1 67 67 TRP C C 13 178.26 0.30 . 1 . . . . . 67 W C . 27680 1 66 . 1 1 67 67 TRP CA C 13 59.15 0.30 . 1 . . . . . 67 W CA . 27680 1 67 . 1 1 67 67 TRP N N 15 119.66 0.50 . 1 . . . . . 67 W N . 27680 1 68 . 1 1 67 67 TRP NE1 N 15 133.9 0.50 . 1 . . . . . 67 W NE1 . 27680 1 69 . 1 1 68 68 TRP H H 1 8.57 0.03 . 1 . . . . . 68 W H . 27680 1 70 . 1 1 68 68 TRP HE1 H 1 10.46 0.03 . 1 . . . . . 68 W HE1 . 27680 1 71 . 1 1 68 68 TRP C C 13 178.87 0.30 . 1 . . . . . 68 W C . 27680 1 72 . 1 1 68 68 TRP N N 15 119.1 0.50 . 1 . . . . . 68 W N . 27680 1 73 . 1 1 68 68 TRP NE1 N 15 130.08 0.50 . 1 . . . . . 68 W NE1 . 27680 1 74 . 1 1 69 69 SER H H 1 9.75 0.03 . 1 . . . . . 69 S H . 27680 1 75 . 1 1 69 69 SER C C 13 176.52 0.30 . 1 . . . . . 69 S C . 27680 1 76 . 1 1 69 69 SER CA C 13 63.2 0.30 . 1 . . . . . 69 S CA . 27680 1 77 . 1 1 69 69 SER N N 15 122.27 0.50 . 1 . . . . . 69 S N . 27680 1 78 . 1 1 70 70 VAL H H 1 7.64 0.03 . 1 . . . . . 70 V H . 27680 1 79 . 1 1 70 70 VAL CA C 13 67.2 0.30 . 1 . . . . . 70 V CA . 27680 1 80 . 1 1 70 70 VAL N N 15 123.78 0.50 . 1 . . . . . 70 V N . 27680 1 81 . 1 1 72 72 THR C C 13 174.6 0.30 . 1 . . . . . 72 T C . 27680 1 82 . 1 1 72 72 THR CA C 13 67.15 0.30 . 1 . . . . . 72 T CA . 27680 1 83 . 1 1 73 73 ALA H H 1 8.31 0.03 . 1 . . . . . 73 A H . 27680 1 84 . 1 1 73 73 ALA C C 13 176.5 0.30 . 1 . . . . . 73 A C . 27680 1 85 . 1 1 73 73 ALA CA C 13 55.75 0.30 . 1 . . . . . 73 A CA . 27680 1 86 . 1 1 73 73 ALA N N 15 125.15 0.50 . 1 . . . . . 73 A N . 27680 1 87 . 1 1 74 74 THR H H 1 6.95 0.03 . 1 . . . . . 74 T H . 27680 1 88 . 1 1 74 74 THR C C 13 176.49 0.30 . 1 . . . . . 74 T C . 27680 1 89 . 1 1 74 74 THR CA C 13 61.69 0.30 . 1 . . . . . 74 T CA . 27680 1 90 . 1 1 74 74 THR CB C 13 69.79 0.30 . 1 . . . . . 74 T CB . 27680 1 91 . 1 1 74 74 THR N N 15 98.22 0.50 . 1 . . . . . 74 T N . 27680 1 92 . 1 1 75 75 THR H H 1 7.25 0.03 . 1 . . . . . 75 T H . 27680 1 93 . 1 1 75 75 THR C C 13 172.71 0.30 . 1 . . . . . 75 T C . 27680 1 94 . 1 1 75 75 THR CA C 13 63.55 0.30 . 1 . . . . . 75 T CA . 27680 1 95 . 1 1 75 75 THR CB C 13 69.7 0.30 . 1 . . . . . 75 T CB . 27680 1 96 . 1 1 75 75 THR N N 15 111.38 0.50 . 1 . . . . . 75 T N . 27680 1 97 . 1 1 76 76 VAL H H 1 7.18 0.03 . 1 . . . . . 76 V H . 27680 1 98 . 1 1 76 76 VAL C C 13 178.54 0.30 . 1 . . . . . 76 V C . 27680 1 99 . 1 1 76 76 VAL CA C 13 66.71 0.30 . 1 . . . . . 76 V CA . 27680 1 100 . 1 1 76 76 VAL N N 15 122.1 0.50 . 1 . . . . . 76 V N . 27680 1 101 . 1 1 77 77 GLY H H 1 7.13 0.03 . 1 . . . . . 77 G H . 27680 1 102 . 1 1 77 77 GLY C C 13 174.36 0.30 . 1 . . . . . 77 G C . 27680 1 103 . 1 1 77 77 GLY CA C 13 49.4 0.30 . 1 . . . . . 77 G CA . 27680 1 104 . 1 1 77 77 GLY N N 15 101.37 0.50 . 1 . . . . . 77 G N . 27680 1 105 . 1 1 78 78 TYR H H 1 7.91 0.03 . 1 . . . . . 78 Y H . 27680 1 106 . 1 1 78 78 TYR C C 13 178.58 0.30 . 1 . . . . . 78 Y C . 27680 1 107 . 1 1 78 78 TYR CA C 13 62.35 0.30 . 1 . . . . . 78 Y CA . 27680 1 108 . 1 1 78 78 TYR CB C 13 38.9 0.30 . 1 . . . . . 78 Y CB . 27680 1 109 . 1 1 78 78 TYR N N 15 117.5 0.50 . 1 . . . . . 78 Y N . 27680 1 110 . 1 1 79 79 GLY H H 1 9.79 0.03 . 1 . . . . . 79 G H . 27680 1 111 . 1 1 79 79 GLY C C 13 174.67 0.30 . 1 . . . . . 79 G C . 27680 1 112 . 1 1 79 79 GLY CA C 13 45.65 0.30 . 1 . . . . . 79 G CA . 27680 1 113 . 1 1 79 79 GLY N N 15 102.31 0.50 . 1 . . . . . 79 G N . 27680 1 114 . 1 1 80 80 ASP H H 1 9.41 0.03 . 1 . . . . . 80 D H . 27680 1 115 . 1 1 80 80 ASP C C 13 176.31 0.30 . 1 . . . . . 80 D C . 27680 1 116 . 1 1 80 80 ASP CA C 13 56.15 0.30 . 1 . . . . . 80 D CA . 27680 1 117 . 1 1 80 80 ASP CB C 13 37.52 0.30 . 1 . . . . . 80 D CB . 27680 1 118 . 1 1 80 80 ASP CG C 13 179.48 0.30 . 1 . . . . . 80 D CG . 27680 1 119 . 1 1 80 80 ASP N N 15 119.8 0.50 . 1 . . . . . 80 D N . 27680 1 120 . 1 1 81 81 LEU H H 1 7.27 0.03 . 1 . . . . . 81 L H . 27680 1 121 . 1 1 81 81 LEU C C 13 175.77 0.30 . 1 . . . . . 81 L C . 27680 1 122 . 1 1 81 81 LEU CA C 13 53.32 0.30 . 1 . . . . . 81 L CA . 27680 1 123 . 1 1 81 81 LEU CB C 13 47.9 0.30 . 1 . . . . . 81 L CB . 27680 1 124 . 1 1 81 81 LEU N N 15 118.07 0.50 . 1 . . . . . 81 L N . 27680 1 125 . 1 1 82 82 TYR H H 1 7.72 0.03 . 1 . . . . . 82 Y H . 27680 1 126 . 1 1 82 82 TYR C C 13 172.25 0.30 . 1 . . . . . 82 Y C . 27680 1 127 . 1 1 82 82 TYR CA C 13 55.76 0.30 . 1 . . . . . 82 Y CA . 27680 1 128 . 1 1 82 82 TYR CB C 13 35.02 0.30 . 1 . . . . . 82 Y CB . 27680 1 129 . 1 1 82 82 TYR N N 15 115.3 0.50 . 1 . . . . . 82 Y N . 27680 1 130 . 1 1 83 83 PRO C C 13 176.6 0.30 . 1 . . . . . 83 P C . 27680 1 131 . 1 1 84 84 VAL H H 1 11.13 0.03 . 1 . . . . . 84 V H . 27680 1 132 . 1 1 84 84 VAL C C 13 176.13 0.30 . 1 . . . . . 84 V C . 27680 1 133 . 1 1 84 84 VAL N N 15 119.99 0.50 . 1 . . . . . 84 V N . 27680 1 134 . 1 1 85 85 THR H H 1 9.15 0.03 . 1 . . . . . 85 T H . 27680 1 135 . 1 1 85 85 THR C C 13 175.01 0.30 . 1 . . . . . 85 T C . 27680 1 136 . 1 1 85 85 THR CA C 13 61.02 0.30 . 1 . . . . . 85 T CA . 27680 1 137 . 1 1 85 85 THR CB C 13 72.75 0.30 . 1 . . . . . 85 T CB . 27680 1 138 . 1 1 85 85 THR N N 15 116.66 0.50 . 1 . . . . . 85 T N . 27680 1 stop_ save_