################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19115 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DARR' . . . 19115 1 2 '2D NC correlation' . . . 19115 1 3 '3D HnNCa SLF' . . . 19115 1 4 '3D HnNCo SLF' . . . 19115 1 5 '3D HcCxCx SLF' . . . 19115 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 5 5 LYS C C 13 176.70 0.000 . . . . . A 5 LYS C . 19115 1 2 . 1 1 5 5 LYS CA C 13 58.78 0.000 . . . . . A 5 LYS CA . 19115 1 3 . 1 1 5 5 LYS N N 15 120.90 0.000 . . . . . A 5 LYS N . 19115 1 4 . 1 1 6 6 THR C C 13 173.63 0.000 . . . . . A 6 THR C . 19115 1 5 . 1 1 6 6 THR CA C 13 65.62 0.000 . . . . . A 6 THR CA . 19115 1 6 . 1 1 6 6 THR N N 15 121.66 0.000 . . . . . A 6 THR N . 19115 1 7 . 1 1 7 7 LEU C C 13 176.32 0.000 . . . . . A 7 LEU C . 19115 1 8 . 1 1 7 7 LEU CA C 13 56.09 0.000 . . . . . A 7 LEU CA . 19115 1 9 . 1 1 7 7 LEU N N 15 124.02 0.000 . . . . . A 7 LEU N . 19115 1 10 . 1 1 8 8 LEU C C 13 175.82 0.000 . . . . . A 8 LEU C . 19115 1 11 . 1 1 8 8 LEU CA C 13 56.18 0.000 . . . . . A 8 LEU CA . 19115 1 12 . 1 1 8 8 LEU N N 15 122.08 0.000 . . . . . A 8 LEU N . 19115 1 13 . 1 1 9 9 ARG C C 13 176.26 0.000 . . . . . A 9 ARG C . 19115 1 14 . 1 1 9 9 ARG CA C 13 56.59 0.000 . . . . . A 9 ARG CA . 19115 1 15 . 1 1 9 9 ARG N N 15 120.75 0.000 . . . . . A 9 ARG N . 19115 1 16 . 1 1 10 10 VAL C C 13 175.99 0.000 . . . . . A 10 VAL C . 19115 1 17 . 1 1 10 10 VAL CA C 13 64.09 0.000 . . . . . A 10 VAL CA . 19115 1 18 . 1 1 10 10 VAL N N 15 119.30 0.000 . . . . . A 10 VAL N . 19115 1 19 . 1 1 11 11 SER C C 13 174.79 0.000 . . . . . A 11 SER C . 19115 1 20 . 1 1 11 11 SER CA C 13 61.55 0.000 . . . . . A 11 SER CA . 19115 1 21 . 1 1 11 11 SER N N 15 120.48 0.000 . . . . . A 11 SER N . 19115 1 22 . 1 1 12 12 ILE C C 13 176.98 0.000 . . . . . A 12 ILE C . 19115 1 23 . 1 1 12 12 ILE CA C 13 63.85 0.000 . . . . . A 12 ILE CA . 19115 1 24 . 1 1 12 12 ILE N N 15 125.38 0.000 . . . . . A 12 ILE N . 19115 1 25 . 1 1 13 13 ILE C C 13 175.22 0.000 . . . . . A 13 ILE C . 19115 1 26 . 1 1 13 13 ILE CA C 13 63.91 0.000 . . . . . A 13 ILE CA . 19115 1 27 . 1 1 13 13 ILE N N 15 122.45 0.000 . . . . . A 13 ILE N . 19115 1 28 . 1 1 15 15 THR C C 13 174.67 0.000 . . . . . A 15 THR C . 19115 1 29 . 1 1 15 15 THR CA C 13 66.15 0.000 . . . . . A 15 THR CA . 19115 1 30 . 1 1 15 15 THR N N 15 120.57 0.000 . . . . . A 15 THR N . 19115 1 31 . 1 1 16 16 THR C C 13 173.33 0.000 . . . . . A 16 THR C . 19115 1 32 . 1 1 16 16 THR CA C 13 65.95 0.000 . . . . . A 16 THR CA . 19115 1 33 . 1 1 16 16 THR N N 15 120.30 0.000 . . . . . A 16 THR N . 19115 1 34 . 1 1 17 17 LEU C C 13 175.94 0.000 . . . . . A 17 LEU C . 19115 1 35 . 1 1 17 17 LEU CA C 13 56.29 0.000 . . . . . A 17 LEU CA . 19115 1 36 . 1 1 17 17 LEU N N 15 123.25 0.000 . . . . . A 17 LEU N . 19115 1 37 . 1 1 18 18 VAL C C 13 176.24 0.000 . . . . . A 18 VAL C . 19115 1 38 . 1 1 18 18 VAL CA C 13 64.84 0.000 . . . . . A 18 VAL CA . 19115 1 39 . 1 1 18 18 VAL N N 15 120.68 0.000 . . . . . A 18 VAL N . 19115 1 40 . 1 1 19 19 ALA C C 13 177.01 0.000 . . . . . A 19 ALA C . 19115 1 41 . 1 1 19 19 ALA CA C 13 53.88 0.000 . . . . . A 19 ALA CA . 19115 1 42 . 1 1 19 19 ALA N N 15 120.35 0.000 . . . . . A 19 ALA N . 19115 1 43 . 1 1 20 20 LEU C C 13 177.09 0.000 . . . . . A 20 LEU C . 19115 1 44 . 1 1 20 20 LEU CA C 13 55.89 0.000 . . . . . A 20 LEU CA . 19115 1 45 . 1 1 20 20 LEU N N 15 119.22 0.000 . . . . . A 20 LEU N . 19115 1 46 . 1 1 21 21 SER C C 13 172.15 0.000 . . . . . A 21 SER C . 19115 1 47 . 1 1 21 21 SER CA C 13 57.96 0.000 . . . . . A 21 SER CA . 19115 1 48 . 1 1 21 21 SER N N 15 116.93 0.000 . . . . . A 21 SER N . 19115 1 49 . 1 1 22 22 SER C C 13 172.44 0.000 . . . . . A 22 SER C . 19115 1 50 . 1 1 22 22 SER CA C 13 59.27 0.000 . . . . . A 22 SER CA . 19115 1 51 . 1 1 22 22 SER N N 15 121.91 0.000 . . . . . A 22 SER N . 19115 1 52 . 1 1 23 23 PHE C C 13 175.11 0.000 . . . . . A 23 PHE C . 19115 1 53 . 1 1 23 23 PHE CA C 13 56.22 0.000 . . . . . A 23 PHE CA . 19115 1 54 . 1 1 23 23 PHE N N 15 120.76 0.000 . . . . . A 23 PHE N . 19115 1 55 . 1 1 24 24 THR C C 13 174.14 0.000 . . . . . A 24 THR C . 19115 1 56 . 1 1 24 24 THR CA C 13 63.38 0.000 . . . . . A 24 THR CA . 19115 1 57 . 1 1 24 24 THR N N 15 119.53 0.000 . . . . . A 24 THR N . 19115 1 58 . 1 1 26 26 VAL C C 13 175.44 0.000 . . . . . A 26 VAL C . 19115 1 59 . 1 1 26 26 VAL CA C 13 65.46 0.000 . . . . . A 26 VAL CA . 19115 1 60 . 1 1 26 26 VAL N N 15 120.73 0.000 . . . . . A 26 VAL N . 19115 1 61 . 1 1 27 27 LEU C C 13 177.36 0.000 . . . . . A 27 LEU C . 19115 1 62 . 1 1 27 27 LEU CA C 13 56.18 0.000 . . . . . A 27 LEU CA . 19115 1 63 . 1 1 27 27 LEU N N 15 120.38 0.000 . . . . . A 27 LEU N . 19115 1 64 . 1 1 28 28 VAL C C 13 174.36 0.000 . . . . . A 28 VAL C . 19115 1 65 . 1 1 28 28 VAL CA C 13 66.37 0.000 . . . . . A 28 VAL CA . 19115 1 66 . 1 1 28 28 VAL N N 15 120.42 0.000 . . . . . A 28 VAL N . 19115 1 67 . 1 1 29 29 ILE C C 13 176.32 0.000 . . . . . A 29 ILE C . 19115 1 68 . 1 1 29 29 ILE CA C 13 63.70 0.000 . . . . . A 29 ILE CA . 19115 1 69 . 1 1 29 29 ILE N N 15 121.96 0.000 . . . . . A 29 ILE N . 19115 1 70 . 1 1 30 30 LEU C C 13 175.82 0.000 . . . . . A 30 LEU C . 19115 1 71 . 1 1 30 30 LEU CA C 13 56.79 0.000 . . . . . A 30 LEU CA . 19115 1 72 . 1 1 30 30 LEU N N 15 122.40 0.000 . . . . . A 30 LEU N . 19115 1 73 . 1 1 31 31 LEU C C 13 177.53 0.000 . . . . . A 31 LEU C . 19115 1 74 . 1 1 31 31 LEU CA C 13 56.70 0.000 . . . . . A 31 LEU CA . 19115 1 75 . 1 1 31 31 LEU N N 15 118.64 0.000 . . . . . A 31 LEU N . 19115 1 76 . 1 1 33 33 VAL C C 13 174.23 0.000 . . . . . A 33 VAL C . 19115 1 77 . 1 1 33 33 VAL CA C 13 65.95 0.000 . . . . . A 33 VAL CA . 19115 1 78 . 1 1 33 33 VAL N N 15 123.00 0.000 . . . . . A 33 VAL N . 19115 1 79 . 1 1 34 34 VAL C C 13 176.16 0.000 . . . . . A 34 VAL C . 19115 1 80 . 1 1 34 34 VAL CA C 13 65.16 0.000 . . . . . A 34 VAL CA . 19115 1 81 . 1 1 34 34 VAL N N 15 123.38 0.000 . . . . . A 34 VAL N . 19115 1 82 . 1 1 36 36 LEU C C 13 177.20 0.000 . . . . . A 36 LEU C . 19115 1 83 . 1 1 36 36 LEU CA C 13 55.89 0.000 . . . . . A 36 LEU CA . 19115 1 84 . 1 1 36 36 LEU N N 15 121.01 0.000 . . . . . A 36 LEU N . 19115 1 85 . 1 1 37 37 SER C C 13 174.23 0.000 . . . . . A 37 SER C . 19115 1 86 . 1 1 37 37 SER CA C 13 59.90 0.000 . . . . . A 37 SER CA . 19115 1 87 . 1 1 37 37 SER N N 15 119.22 0.000 . . . . . A 37 SER N . 19115 1 88 . 1 1 38 38 ALA C C 13 178.02 0.000 . . . . . A 38 ALA C . 19115 1 89 . 1 1 38 38 ALA CA C 13 53.06 0.000 . . . . . A 38 ALA CA . 19115 1 90 . 1 1 38 38 ALA N N 15 125.19 0.000 . . . . . A 38 ALA N . 19115 1 91 . 1 1 39 39 LEU C C 13 174.84 0.000 . . . . . A 39 LEU C . 19115 1 92 . 1 1 39 39 LEU CA C 13 55.15 0.000 . . . . . A 39 LEU CA . 19115 1 93 . 1 1 39 39 LEU N N 15 118.06 0.000 . . . . . A 39 LEU N . 19115 1 94 . 1 1 40 40 THR C C 13 171.37 0.000 . . . . . A 40 THR C . 19115 1 95 . 1 1 40 40 THR CA C 13 59.98 0.000 . . . . . A 40 THR CA . 19115 1 96 . 1 1 40 40 THR N N 15 104.52 0.000 . . . . . A 40 THR N . 19115 1 97 . 1 1 42 42 TYR C C 13 172.92 0.000 . . . . . A 42 TYR C . 19115 1 98 . 1 1 42 42 TYR CA C 13 57.31 0.000 . . . . . A 42 TYR CA . 19115 1 99 . 1 1 42 42 TYR N N 15 120.78 0.000 . . . . . A 42 TYR N . 19115 1 100 . 1 1 43 43 LEU C C 13 174.78 0.000 . . . . . A 43 LEU C . 19115 1 101 . 1 1 43 43 LEU CA C 13 56.50 0.000 . . . . . A 43 LEU CA . 19115 1 102 . 1 1 43 43 LEU N N 15 123.03 0.000 . . . . . A 43 LEU N . 19115 1 103 . 1 1 44 44 ASP C C 13 174.78 0.000 . . . . . A 44 ASP C . 19115 1 104 . 1 1 44 44 ASP CA C 13 56.50 0.000 . . . . . A 44 ASP CA . 19115 1 105 . 1 1 44 44 ASP N N 15 121.32 0.000 . . . . . A 44 ASP N . 19115 1 106 . 1 1 45 45 TYR C C 13 174.01 0.000 . . . . . A 45 TYR C . 19115 1 107 . 1 1 45 45 TYR CA C 13 59.78 0.000 . . . . . A 45 TYR CA . 19115 1 108 . 1 1 45 45 TYR N N 15 120.64 0.000 . . . . . A 45 TYR N . 19115 1 109 . 1 1 46 46 VAL C C 13 173.03 0.000 . . . . . A 46 VAL C . 19115 1 110 . 1 1 46 46 VAL CA C 13 60.05 0.000 . . . . . A 46 VAL CA . 19115 1 111 . 1 1 46 46 VAL N N 15 120.49 0.000 . . . . . A 46 VAL N . 19115 1 112 . 1 1 47 47 LEU C C 13 176.32 0.000 . . . . . A 47 LEU C . 19115 1 113 . 1 1 47 47 LEU CA C 13 56.70 0.000 . . . . . A 47 LEU CA . 19115 1 114 . 1 1 47 47 LEU N N 15 120.99 0.000 . . . . . A 47 LEU N . 19115 1 115 . 1 1 48 48 LEU C C 13 174.67 0.000 . . . . . A 48 LEU C . 19115 1 116 . 1 1 48 48 LEU CA C 13 57.80 0.000 . . . . . A 48 LEU CA . 19115 1 117 . 1 1 48 48 LEU N N 15 122.02 0.000 . . . . . A 48 LEU N . 19115 1 118 . 1 1 50 50 ALA C C 13 177.69 0.000 . . . . . A 50 ALA C . 19115 1 119 . 1 1 50 50 ALA CA C 13 54.68 0.000 . . . . . A 50 ALA CA . 19115 1 120 . 1 1 50 50 ALA N N 15 119.13 0.000 . . . . . A 50 ALA N . 19115 1 121 . 1 1 51 51 LEU C C 13 176.65 0.000 . . . . . A 51 LEU C . 19115 1 122 . 1 1 51 51 LEU CA C 13 57.57 0.000 . . . . . A 51 LEU CA . 19115 1 123 . 1 1 51 51 LEU N N 15 122.78 0.000 . . . . . A 51 LEU N . 19115 1 124 . 1 1 52 52 ALA C C 13 178.02 0.000 . . . . . A 52 ALA C . 19115 1 125 . 1 1 52 52 ALA CA C 13 53.73 0.000 . . . . . A 52 ALA CA . 19115 1 126 . 1 1 52 52 ALA N N 15 123.87 0.000 . . . . . A 52 ALA N . 19115 1 127 . 1 1 53 53 ILE C C 13 176.10 0.000 . . . . . A 53 ILE C . 19115 1 128 . 1 1 53 53 ILE CA C 13 63.30 0.000 . . . . . A 53 ILE CA . 19115 1 129 . 1 1 53 53 ILE N N 15 120.07 0.000 . . . . . A 53 ILE N . 19115 1 130 . 1 1 54 54 PHE C C 13 175.96 0.000 . . . . . A 54 PHE C . 19115 1 131 . 1 1 54 54 PHE CA C 13 60.21 0.000 . . . . . A 54 PHE CA . 19115 1 132 . 1 1 54 54 PHE N N 15 117.59 0.000 . . . . . A 54 PHE N . 19115 1 133 . 1 1 55 55 ILE C C 13 176.87 0.000 . . . . . A 55 ILE C . 19115 1 134 . 1 1 55 55 ILE CA C 13 64.70 0.000 . . . . . A 55 ILE CA . 19115 1 135 . 1 1 55 55 ILE N N 15 121.88 0.000 . . . . . A 55 ILE N . 19115 1 136 . 1 1 57 57 LEU C C 13 176.05 0.000 . . . . . A 57 LEU C . 19115 1 137 . 1 1 57 57 LEU CA C 13 56.25 0.000 . . . . . A 57 LEU CA . 19115 1 138 . 1 1 57 57 LEU N N 15 121.97 0.000 . . . . . A 57 LEU N . 19115 1 139 . 1 1 58 58 THR C C 13 173.46 0.000 . . . . . A 58 THR C . 19115 1 140 . 1 1 58 58 THR CA C 13 66.34 0.000 . . . . . A 58 THR CA . 19115 1 141 . 1 1 58 58 THR N N 15 121.37 0.000 . . . . . A 58 THR N . 19115 1 142 . 1 1 59 59 ILE C C 13 175.99 0.000 . . . . . A 59 ILE C . 19115 1 143 . 1 1 59 59 ILE CA C 13 63.40 0.000 . . . . . A 59 ILE CA . 19115 1 144 . 1 1 59 59 ILE N N 15 122.49 0.000 . . . . . A 59 ILE N . 19115 1 145 . 1 1 60 60 TYR C C 13 174.89 0.000 . . . . . A 60 TYR C . 19115 1 146 . 1 1 60 60 TYR CA C 13 60.00 0.000 . . . . . A 60 TYR CA . 19115 1 147 . 1 1 60 60 TYR N N 15 120.95 0.000 . . . . . A 60 TYR N . 19115 1 148 . 1 1 61 61 ALA C C 13 178.13 0.000 . . . . . A 61 ALA C . 19115 1 149 . 1 1 61 61 ALA CA C 13 54.64 0.000 . . . . . A 61 ALA CA . 19115 1 150 . 1 1 61 61 ALA N N 15 119.91 0.000 . . . . . A 61 ALA N . 19115 1 151 . 1 1 62 62 ILE C C 13 176.21 0.000 . . . . . A 62 ILE C . 19115 1 152 . 1 1 62 62 ILE CA C 13 64.20 0.000 . . . . . A 62 ILE CA . 19115 1 153 . 1 1 62 62 ILE N N 15 122.48 0.000 . . . . . A 62 ILE N . 19115 1 154 . 1 1 63 63 GLN C C 13 176.98 0.000 . . . . . A 63 GLN C . 19115 1 155 . 1 1 63 63 GLN CA C 13 55.74 0.000 . . . . . A 63 GLN CA . 19115 1 156 . 1 1 63 63 GLN N N 15 118.55 0.000 . . . . . A 63 GLN N . 19115 1 157 . 1 1 64 64 ARG C C 13 176.37 0.000 . . . . . A 64 ARG C . 19115 1 158 . 1 1 64 64 ARG CA C 13 56.66 0.000 . . . . . A 64 ARG CA . 19115 1 159 . 1 1 64 64 ARG N N 15 120.75 0.000 . . . . . A 64 ARG N . 19115 1 160 . 1 1 65 65 LYS C C 13 176.76 0.000 . . . . . A 65 LYS C . 19115 1 161 . 1 1 65 65 LYS CA C 13 57.10 0.000 . . . . . A 65 LYS CA . 19115 1 162 . 1 1 65 65 LYS N N 15 120.97 0.000 . . . . . A 65 LYS N . 19115 1 163 . 1 1 66 66 ARG C C 13 175.88 0.000 . . . . . A 66 ARG C . 19115 1 164 . 1 1 66 66 ARG CA C 13 56.30 0.000 . . . . . A 66 ARG CA . 19115 1 165 . 1 1 66 66 ARG N N 15 121.03 0.000 . . . . . A 66 ARG N . 19115 1 166 . 1 1 67 67 GLN C C 13 174.56 0.000 . . . . . A 67 GLN C . 19115 1 167 . 1 1 67 67 GLN CA C 13 54.94 0.000 . . . . . A 67 GLN CA . 19115 1 168 . 1 1 67 67 GLN N N 15 122.08 0.000 . . . . . A 67 GLN N . 19115 1 169 . 1 1 68 68 ALA C C 13 176.50 0.000 . . . . . A 68 ALA C . 19115 1 170 . 1 1 68 68 ALA CA C 13 51.18 0.000 . . . . . A 68 ALA CA . 19115 1 171 . 1 1 68 68 ALA N N 15 125.73 0.000 . . . . . A 68 ALA N . 19115 1 172 . 1 1 69 69 ASP C C 13 174.90 0.000 . . . . . A 69 ASP C . 19115 1 173 . 1 1 69 69 ASP CA C 13 53.15 0.000 . . . . . A 69 ASP CA . 19115 1 174 . 1 1 69 69 ASP N N 15 119.35 0.000 . . . . . A 69 ASP N . 19115 1 stop_ save_