################################### # 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 17914 _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 'see publication' . . . 17914 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 2 2 GLY C C 13 174.10 . . 1 . . . A 14 GLY C . 17914 1 2 . 1 1 2 2 GLY CA C 13 44.79 . . 1 . . . A 14 GLY CA . 17914 1 3 . 1 1 2 2 GLY N N 15 108.80 . . 1 . . . A 14 GLY N . 17914 1 4 . 1 1 3 3 THR C C 13 176.20 . . 1 . . . A 15 THR C . 17914 1 5 . 1 1 3 3 THR CA C 13 60.37 . . 1 . . . A 15 THR CA . 17914 1 6 . 1 1 3 3 THR N N 15 110.50 . . 1 . . . A 15 THR N . 17914 1 7 . 1 1 4 4 THR CA C 13 62.40 . . 1 . . . A 16 THR CA . 17914 1 8 . 1 1 4 4 THR N N 15 110.40 . . 1 . . . A 16 THR N . 17914 1 9 . 1 1 5 5 LEU C C 13 173.40 . . 1 . . . A 17 LEU C . 17914 1 10 . 1 1 5 5 LEU CA C 13 55.36 . . 1 . . . A 17 LEU CA . 17914 1 11 . 1 1 5 5 LEU N N 15 120.60 . . 1 . . . A 17 LEU N . 17914 1 12 . 1 1 6 6 VAL CA C 13 63.00 . . 1 . . . A 18 VAL CA . 17914 1 13 . 1 1 6 6 VAL N N 15 115.80 . . 1 . . . A 18 VAL N . 17914 1 14 . 1 1 7 7 ALA C C 13 172.50 . . 1 . . . A 19 ALA C . 17914 1 15 . 1 1 7 7 ALA CA C 13 52.91 . . 1 . . . A 19 ALA CA . 17914 1 16 . 1 1 7 7 ALA N N 15 124.10 . . 1 . . . A 19 ALA N . 17914 1 17 . 1 1 9 9 SER C C 13 176.90 . . 1 . . . A 21 SER C . 17914 1 18 . 1 1 9 9 SER CA C 13 58.73 . . 1 . . . A 21 SER CA . 17914 1 19 . 1 1 9 9 SER N N 15 113.00 . . 1 . . . A 21 SER N . 17914 1 20 . 1 1 10 10 SER C C 13 175.90 . . 1 . . . A 22 SER C . 17914 1 21 . 1 1 10 10 SER CA C 13 56.04 . . 1 . . . A 22 SER CA . 17914 1 22 . 1 1 10 10 SER N N 15 114.70 . . 1 . . . A 22 SER N . 17914 1 23 . 1 1 11 11 PHE C C 13 174.00 . . 1 . . . A 23 PHE C . 17914 1 24 . 1 1 11 11 PHE CA C 13 55.85 . . 1 . . . A 23 PHE CA . 17914 1 25 . 1 1 11 11 PHE N N 15 117.40 . . 1 . . . A 23 PHE N . 17914 1 26 . 1 1 12 12 THR C C 13 175.80 . . 1 . . . A 24 THR C . 17914 1 27 . 1 1 12 12 THR CA C 13 64.65 . . 1 . . . A 24 THR CA . 17914 1 28 . 1 1 12 12 THR N N 15 115.60 . . 1 . . . A 24 THR N . 17914 1 29 . 1 1 14 14 VAL C C 13 173.90 . . 1 . . . A 26 VAL C . 17914 1 30 . 1 1 14 14 VAL CA C 13 63.19 . . 1 . . . A 26 VAL CA . 17914 1 31 . 1 1 14 14 VAL N N 15 113.30 . . 1 . . . A 26 VAL N . 17914 1 32 . 1 1 15 15 LEU C C 13 174.40 . . 1 . . . A 27 LEU C . 17914 1 33 . 1 1 15 15 LEU CA C 13 55.68 . . 1 . . . A 27 LEU CA . 17914 1 34 . 1 1 15 15 LEU N N 15 118.90 . . 1 . . . A 27 LEU N . 17914 1 35 . 1 1 16 16 VAL C C 13 177.10 . . 1 . . . A 28 VAL C . 17914 1 36 . 1 1 16 16 VAL CA C 13 64.90 . . 1 . . . A 28 VAL CA . 17914 1 37 . 1 1 16 16 VAL N N 15 114.20 . . 1 . . . A 28 VAL N . 17914 1 38 . 1 1 17 17 ILE C C 13 173.90 . . 1 . . . A 29 ILE C . 17914 1 39 . 1 1 17 17 ILE CA C 13 63.30 . . 1 . . . A 29 ILE CA . 17914 1 40 . 1 1 17 17 ILE N N 15 118.40 . . 1 . . . A 29 ILE N . 17914 1 41 . 1 1 18 18 LEU C C 13 173.70 . . 1 . . . A 30 LEU C . 17914 1 42 . 1 1 18 18 LEU CA C 13 56.75 . . 1 . . . A 30 LEU CA . 17914 1 43 . 1 1 18 18 LEU N N 15 118.80 . . 1 . . . A 30 LEU N . 17914 1 44 . 1 1 19 19 LEU C C 13 173.50 . . 1 . . . A 31 LEU C . 17914 1 45 . 1 1 19 19 LEU CA C 13 54.58 . . 1 . . . A 31 LEU CA . 17914 1 46 . 1 1 19 19 LEU N N 15 118.60 . . 1 . . . A 31 LEU N . 17914 1 47 . 1 1 20 20 GLY C C 13 173.80 . . 1 . . . A 32 GLY C . 17914 1 48 . 1 1 20 20 GLY CA C 13 45.26 . . 1 . . . A 32 GLY CA . 17914 1 49 . 1 1 20 20 GLY N N 15 108.10 . . 1 . . . A 32 GLY N . 17914 1 50 . 1 1 21 21 VAL C C 13 175.40 . . 1 . . . A 33 VAL C . 17914 1 51 . 1 1 21 21 VAL CA C 13 65.00 . . 1 . . . A 33 VAL CA . 17914 1 52 . 1 1 21 21 VAL N N 15 121.10 . . 1 . . . A 33 VAL N . 17914 1 53 . 1 1 22 22 VAL C C 13 174.60 . . 1 . . . A 34 VAL C . 17914 1 54 . 1 1 22 22 VAL CA C 13 65.33 . . 1 . . . A 34 VAL CA . 17914 1 55 . 1 1 22 22 VAL N N 15 121.90 . . 1 . . . A 34 VAL N . 17914 1 56 . 1 1 23 23 GLY C C 13 173.80 . . 1 . . . A 35 GLY C . 17914 1 57 . 1 1 23 23 GLY CA C 13 45.26 . . 1 . . . A 35 GLY CA . 17914 1 58 . 1 1 23 23 GLY N N 15 108.00 . . 1 . . . A 35 GLY N . 17914 1 59 . 1 1 24 24 LEU C C 13 176.00 . . 1 . . . A 36 LEU C . 17914 1 60 . 1 1 24 24 LEU CA C 13 56.00 . . 1 . . . A 36 LEU CA . 17914 1 61 . 1 1 24 24 LEU N N 15 120.30 . . 1 . . . A 36 LEU N . 17914 1 62 . 1 1 25 25 SER C C 13 177.30 . . 1 . . . A 37 SER C . 17914 1 63 . 1 1 25 25 SER CA C 13 59.64 . . 1 . . . A 37 SER CA . 17914 1 64 . 1 1 25 25 SER N N 15 117.30 . . 1 . . . A 37 SER N . 17914 1 65 . 1 1 26 26 ALA C C 13 173.00 . . 1 . . . A 38 ALA C . 17914 1 66 . 1 1 26 26 ALA CA C 13 53.13 . . 1 . . . A 38 ALA CA . 17914 1 67 . 1 1 26 26 ALA N N 15 125.40 . . 1 . . . A 38 ALA N . 17914 1 68 . 1 1 27 27 LEU C C 13 178.10 . . 1 . . . A 39 LEU C . 17914 1 69 . 1 1 27 27 LEU CA C 13 55.30 . . 1 . . . A 39 LEU CA . 17914 1 70 . 1 1 27 27 LEU N N 15 117.40 . . 1 . . . A 39 LEU N . 17914 1 71 . 1 1 28 28 THR C C 13 173.10 . . 1 . . . A 40 THR C . 17914 1 72 . 1 1 28 28 THR CA C 13 59.70 . . 1 . . . A 40 THR CA . 17914 1 73 . 1 1 28 28 THR N N 15 103.80 . . 1 . . . A 40 THR N . 17914 1 74 . 1 1 29 29 GLY C C 13 172.60 . . 1 . . . A 41 GLY C . 17914 1 75 . 1 1 29 29 GLY CA C 13 45.46 . . 1 . . . A 41 GLY CA . 17914 1 76 . 1 1 29 29 GLY N N 15 109.80 . . 1 . . . A 41 GLY N . 17914 1 77 . 1 1 30 30 TYR C C 13 172.80 . . 1 . . . A 42 TYR C . 17914 1 78 . 1 1 30 30 TYR CA C 13 56.60 . . 1 . . . A 42 TYR CA . 17914 1 79 . 1 1 30 30 TYR N N 15 118.70 . . 1 . . . A 42 TYR N . 17914 1 80 . 1 1 31 31 LEU C C 13 173.60 . . 1 . . . A 43 LEU C . 17914 1 81 . 1 1 31 31 LEU CA C 13 55.75 . . 1 . . . A 43 LEU CA . 17914 1 82 . 1 1 31 31 LEU N N 15 120.90 . . 1 . . . A 43 LEU N . 17914 1 83 . 1 1 32 32 ASP C C 13 181.40 . . 1 . . . A 44 ASP C . 17914 1 84 . 1 1 32 32 ASP CA C 13 54.40 . . 1 . . . A 44 ASP CA . 17914 1 85 . 1 1 32 32 ASP N N 15 116.40 . . 1 . . . A 44 ASP N . 17914 1 86 . 1 1 33 33 TYR C C 13 174.10 . . 1 . . . A 45 TYR C . 17914 1 87 . 1 1 33 33 TYR CA C 13 55.80 . . 1 . . . A 45 TYR CA . 17914 1 88 . 1 1 33 33 TYR N N 15 116.90 . . 1 . . . A 45 TYR N . 17914 1 89 . 1 1 34 34 VAL C C 13 175.80 . . 1 . . . A 46 VAL C . 17914 1 90 . 1 1 34 34 VAL CA C 13 60.39 . . 1 . . . A 46 VAL CA . 17914 1 91 . 1 1 34 34 VAL N N 15 114.70 . . 1 . . . A 46 VAL N . 17914 1 92 . 1 1 35 35 LEU C C 13 175.80 . . 1 . . . A 47 LEU C . 17914 1 93 . 1 1 35 35 LEU CA C 13 56.35 . . 1 . . . A 47 LEU CA . 17914 1 94 . 1 1 35 35 LEU N N 15 120.20 . . 1 . . . A 47 LEU N . 17914 1 95 . 1 1 36 36 LEU C C 13 176.70 . . 1 . . . A 48 LEU C . 17914 1 96 . 1 1 36 36 LEU CA C 13 57.16 . . 1 . . . A 48 LEU CA . 17914 1 97 . 1 1 36 36 LEU N N 15 116.30 . . 1 . . . A 48 LEU N . 17914 1 98 . 1 1 38 38 ALA C C 13 181.30 . . 1 . . . A 50 ALA C . 17914 1 99 . 1 1 38 38 ALA CA C 13 54.67 . . 1 . . . A 50 ALA CA . 17914 1 100 . 1 1 38 38 ALA N N 15 116.40 . . 1 . . . A 50 ALA N . 17914 1 101 . 1 1 39 39 LEU C C 13 175.50 . . 1 . . . A 51 LEU C . 17914 1 102 . 1 1 39 39 LEU CA C 13 55.87 . . 1 . . . A 51 LEU CA . 17914 1 103 . 1 1 39 39 LEU N N 15 117.30 . . 1 . . . A 51 LEU N . 17914 1 104 . 1 1 40 40 ALA C C 13 174.30 . . 1 . . . A 52 ALA C . 17914 1 105 . 1 1 40 40 ALA CA C 13 53.86 . . 1 . . . A 52 ALA CA . 17914 1 106 . 1 1 40 40 ALA N N 15 120.30 . . 1 . . . A 52 ALA N . 17914 1 107 . 1 1 41 41 ILE C C 13 175.00 . . 1 . . . A 53 ILE C . 17914 1 108 . 1 1 41 41 ILE CA C 13 64.65 . . 1 . . . A 53 ILE CA . 17914 1 109 . 1 1 41 41 ILE N N 15 117.50 . . 1 . . . A 53 ILE N . 17914 1 110 . 1 1 42 42 PHE C C 13 178.70 . . 1 . . . A 54 PHE C . 17914 1 111 . 1 1 42 42 PHE CA C 13 59.80 . . 1 . . . A 54 PHE CA . 17914 1 112 . 1 1 42 42 PHE N N 15 119.10 . . 1 . . . A 54 PHE N . 17914 1 113 . 1 1 43 43 ILE C C 13 173.30 . . 1 . . . A 55 ILE C . 17914 1 114 . 1 1 43 43 ILE CA C 13 63.46 . . 1 . . . A 55 ILE CA . 17914 1 115 . 1 1 43 43 ILE N N 15 120.90 . . 1 . . . A 55 ILE N . 17914 1 116 . 1 1 44 44 GLY C C 13 172.70 . . 1 . . . A 56 GLY C . 17914 1 117 . 1 1 44 44 GLY CA C 13 45.90 . . 1 . . . A 56 GLY CA . 17914 1 118 . 1 1 44 44 GLY N N 15 109.20 . . 1 . . . A 56 GLY N . 17914 1 119 . 1 1 45 45 LEU C C 13 176.00 . . 1 . . . A 57 LEU C . 17914 1 120 . 1 1 45 45 LEU CA C 13 56.22 . . 1 . . . A 57 LEU CA . 17914 1 121 . 1 1 45 45 LEU N N 15 120.10 . . 1 . . . A 57 LEU N . 17914 1 122 . 1 1 46 46 THR C C 13 175.00 . . 1 . . . A 58 THR C . 17914 1 123 . 1 1 46 46 THR CA C 13 64.61 . . 1 . . . A 58 THR CA . 17914 1 124 . 1 1 46 46 THR N N 15 116.70 . . 1 . . . A 58 THR N . 17914 1 125 . 1 1 47 47 ILE C C 13 175.30 . . 1 . . . A 59 ILE C . 17914 1 126 . 1 1 47 47 ILE CA C 13 65.20 . . 1 . . . A 59 ILE CA . 17914 1 127 . 1 1 47 47 ILE N N 15 120.50 . . 1 . . . A 59 ILE N . 17914 1 128 . 1 1 48 48 TYR C C 13 175.20 . . 1 . . . A 60 TYR C . 17914 1 129 . 1 1 48 48 TYR CA C 13 59.30 . . 1 . . . A 60 TYR CA . 17914 1 130 . 1 1 48 48 TYR N N 15 120.10 . . 1 . . . A 60 TYR N . 17914 1 131 . 1 1 49 49 ALA C C 13 177.50 . . 1 . . . A 61 ALA C . 17914 1 132 . 1 1 49 49 ALA CA C 13 53.22 . . 1 . . . A 61 ALA CA . 17914 1 133 . 1 1 49 49 ALA N N 15 122.50 . . 1 . . . A 61 ALA N . 17914 1 134 . 1 1 50 50 ILE C C 13 173.50 . . 1 . . . A 62 ILE C . 17914 1 135 . 1 1 50 50 ILE CA C 13 64.11 . . 1 . . . A 62 ILE CA . 17914 1 136 . 1 1 50 50 ILE N N 15 118.50 . . 1 . . . A 62 ILE N . 17914 1 137 . 1 1 51 51 GLN C C 13 176.10 . . 1 . . . A 63 GLN C . 17914 1 138 . 1 1 51 51 GLN CA C 13 56.50 . . 1 . . . A 63 GLN CA . 17914 1 139 . 1 1 51 51 GLN N N 15 119.70 . . 1 . . . A 63 GLN N . 17914 1 140 . 1 1 52 52 ARG C C 13 176.20 . . 1 . . . A 64 ARG C . 17914 1 141 . 1 1 52 52 ARG CA C 13 56.84 . . 1 . . . A 64 ARG CA . 17914 1 142 . 1 1 52 52 ARG N N 15 118.90 . . 1 . . . A 64 ARG N . 17914 1 143 . 1 1 53 53 LYS C C 13 176.10 . . 1 . . . A 65 LYS C . 17914 1 144 . 1 1 53 53 LYS CA C 13 56.10 . . 1 . . . A 65 LYS CA . 17914 1 145 . 1 1 53 53 LYS N N 15 120.20 . . 1 . . . A 65 LYS N . 17914 1 146 . 1 1 54 54 ARG C C 13 173.60 . . 1 . . . A 66 ARG C . 17914 1 147 . 1 1 54 54 ARG CA C 13 57.50 . . 1 . . . A 66 ARG CA . 17914 1 148 . 1 1 54 54 ARG N N 15 118.50 . . 1 . . . A 66 ARG N . 17914 1 149 . 1 1 55 55 GLN C C 13 177.50 . . 1 . . . A 67 GLN C . 17914 1 150 . 1 1 55 55 GLN CA C 13 55.60 . . 1 . . . A 67 GLN CA . 17914 1 151 . 1 1 55 55 GLN N N 15 117.90 . . 1 . . . A 67 GLN N . 17914 1 152 . 1 1 56 56 ALA C C 13 51.63 . . 1 . . . A 68 ALA C . 17914 1 153 . 1 1 56 56 ALA CA C 13 123.90 . . 1 . . . A 68 ALA CA . 17914 1 154 . 1 1 57 57 ASP C C 13 53.96 . . 1 . . . A 69 ASP C . 17914 1 155 . 1 1 57 57 ASP CA C 13 118.90 . . 1 . . . A 69 ASP CA . 17914 1 156 . 1 1 57 57 ASP N N 15 105.00 . . 1 . . . A 69 ASP N . 17914 1 157 . 1 1 58 58 ALA C C 13 175.60 . . 1 . . . A 70 ALA C . 17914 1 158 . 1 1 58 58 ALA CA C 13 50.60 . . 1 . . . A 70 ALA CA . 17914 1 159 . 1 1 58 58 ALA N N 15 125.50 . . 1 . . . A 70 ALA N . 17914 1 160 . 1 1 59 59 SER C C 13 175.90 . . 1 . . . A 71 SER C . 17914 1 161 . 1 1 59 59 SER CA C 13 56.17 . . 1 . . . A 71 SER CA . 17914 1 162 . 1 1 59 59 SER N N 15 113.80 . . 1 . . . A 71 SER N . 17914 1 163 . 1 1 60 60 SER C C 13 176.30 . . 1 . . . A 72 SER C . 17914 1 164 . 1 1 60 60 SER CA C 13 50.34 . . 1 . . . A 72 SER CA . 17914 1 165 . 1 1 60 60 SER N N 15 127.90 . . 1 . . . A 72 SER N . 17914 1 stop_ save_