################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5279 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5279 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 1 1 ALA HA H 1 5.411 . . . . . . . . . . . 5279 1 2 . 1 1 2 2 ASP HA H 1 7.929 . . . . . . . . . . . 5279 1 3 . 1 1 2 2 ASP HB2 H 1 4.601 . . . . . . . . . . . 5279 1 4 . 1 1 2 2 ASP HB3 H 1 4.145 . . . . . . . . . . . 5279 1 5 . 1 1 2 2 ASP H H 1 10.438 . . . . . . . . . . . 5279 1 6 . 1 1 3 3 VAL HA H 1 6.605 . . . . . . . . . . . 5279 1 7 . 1 1 3 3 VAL HB H 1 0.911 . . . . . . . . . . . 5279 1 8 . 1 1 3 3 VAL H H 1 9.425 . . . . . . . . . . . 5279 1 9 . 1 1 3 3 VAL HG11 H 1 1.645 . . . . . . . . . . . 5279 1 10 . 1 1 3 3 VAL HG12 H 1 1.645 . . . . . . . . . . . 5279 1 11 . 1 1 3 3 VAL HG13 H 1 1.645 . . . . . . . . . . . 5279 1 12 . 1 1 3 3 VAL HG21 H 1 2.01 . . . . . . . . . . . 5279 1 13 . 1 1 3 3 VAL HG22 H 1 2.01 . . . . . . . . . . . 5279 1 14 . 1 1 3 3 VAL HG23 H 1 2.01 . . . . . . . . . . . 5279 1 15 . 1 1 4 4 VAL HA H 1 4.824 . . . . . . . . . . . 5279 1 16 . 1 1 4 4 VAL HB H 1 0.7 . . . . . . . . . . . 5279 1 17 . 1 1 4 4 VAL H H 1 10.42 . . . . . . . . . . . 5279 1 18 . 1 1 4 4 VAL HG11 H 1 0.543 . . . . . . . . . . . 5279 1 19 . 1 1 4 4 VAL HG12 H 1 0.543 . . . . . . . . . . . 5279 1 20 . 1 1 4 4 VAL HG13 H 1 0.543 . . . . . . . . . . . 5279 1 21 . 1 1 4 4 VAL HG21 H 1 2.102 . . . . . . . . . . . 5279 1 22 . 1 1 4 4 VAL HG22 H 1 2.102 . . . . . . . . . . . 5279 1 23 . 1 1 4 4 VAL HG23 H 1 2.102 . . . . . . . . . . . 5279 1 24 . 1 1 5 5 THR HA H 1 5.419 . . . . . . . . . . . 5279 1 25 . 1 1 5 5 THR HB H 1 4.345 . . . . . . . . . . . 5279 1 26 . 1 1 5 5 THR H H 1 9.029 . . . . . . . . . . . 5279 1 27 . 1 1 6 6 TYR HD1 H 1 6.546 . . . . . . . . . . . 5279 1 28 . 1 1 6 6 TYR HH H 1 5.741 . . . . . . . . . . . 5279 1 29 . 1 1 6 6 TYR HA H 1 4.732 . . . . . . . . . . . 5279 1 30 . 1 1 6 6 TYR HB2 H 1 3.296 . . . . . . . . . . . 5279 1 31 . 1 1 6 6 TYR HB3 H 1 3.177 . . . . . . . . . . . 5279 1 32 . 1 1 6 6 TYR H H 1 10.021 . . . . . . . . . . . 5279 1 33 . 1 1 7 7 GLU HA H 1 5.226 . . . . . . . . . . . 5279 1 34 . 1 1 7 7 GLU HB2 H 1 2.273 . . . . . . . . . . . 5279 1 35 . 1 1 7 7 GLU HB3 H 1 2.346 . . . . . . . . . . . 5279 1 36 . 1 1 7 7 GLU HG2 H 1 2.667 . . . . . . . . . . . 5279 1 37 . 1 1 7 7 GLU HG3 H 1 2.503 . . . . . . . . . . . 5279 1 38 . 1 1 7 7 GLU H H 1 9.201 . . . . . . . . . . . 5279 1 39 . 1 1 8 8 ASN HA H 1 5.057 . . . . . . . . . . . 5279 1 40 . 1 1 8 8 ASN HB2 H 1 2.946 . . . . . . . . . . . 5279 1 41 . 1 1 8 8 ASN HB3 H 1 2.238 . . . . . . . . . . . 5279 1 42 . 1 1 8 8 ASN HD21 H 1 8.334 . . . . . . . . . . . 5279 1 43 . 1 1 8 8 ASN HD22 H 1 11.257 . . . . . . . . . . . 5279 1 44 . 1 1 8 8 ASN H H 1 9.074 . . . . . . . . . . . 5279 1 45 . 1 1 9 9 ALA HA H 1 4.42 . . . . . . . . . . . 5279 1 46 . 1 1 9 9 ALA HB1 H 1 1.283 . . . . . . . . . . . 5279 1 47 . 1 1 9 9 ALA HB2 H 1 1.283 . . . . . . . . . . . 5279 1 48 . 1 1 9 9 ALA HB3 H 1 1.283 . . . . . . . . . . . 5279 1 49 . 1 1 9 9 ALA H H 1 9.232 . . . . . . . . . . . 5279 1 50 . 1 1 10 10 ALA HA H 1 4.761 . . . . . . . . . . . 5279 1 51 . 1 1 10 10 ALA H H 1 8.759 . . . . . . . . . . . 5279 1 52 . 1 1 10 10 ALA HB1 H 1 0.988 . . . . . . . . . . . 5279 1 53 . 1 1 10 10 ALA HB2 H 1 0.988 . . . . . . . . . . . 5279 1 54 . 1 1 10 10 ALA HB3 H 1 0.988 . . . . . . . . . . . 5279 1 55 . 1 1 11 11 GLY HA2 H 1 5.696 . . . . . . . . . . . 5279 1 56 . 1 1 11 11 GLY HA3 H 1 7.578 . . . . . . . . . . . 5279 1 57 . 1 1 11 11 GLY H H 1 9.374 . . . . . . . . . . . 5279 1 58 . 1 1 12 12 ASN HA H 1 6.884 . . . . . . . . . . . 5279 1 59 . 1 1 12 12 ASN HB2 H 1 4.251 . . . . . . . . . . . 5279 1 60 . 1 1 12 12 ASN HB3 H 1 3.525 . . . . . . . . . . . 5279 1 61 . 1 1 12 12 ASN HD21 H 1 8.37 . . . . . . . . . . . 5279 1 62 . 1 1 12 12 ASN HD22 H 1 7.79 . . . . . . . . . . . 5279 1 63 . 1 1 12 12 ASN H H 1 10.865 . . . . . . . . . . . 5279 1 64 . 1 1 13 13 VAL HA H 1 6.734 . . . . . . . . . . . 5279 1 65 . 1 1 13 13 VAL HB H 1 5.907 . . . . . . . . . . . 5279 1 66 . 1 1 13 13 VAL H H 1 9.821 . . . . . . . . . . . 5279 1 67 . 1 1 13 13 VAL HG11 H 1 3.357 . . . . . . . . . . . 5279 1 68 . 1 1 13 13 VAL HG12 H 1 3.357 . . . . . . . . . . . 5279 1 69 . 1 1 13 13 VAL HG13 H 1 3.357 . . . . . . . . . . . 5279 1 70 . 1 1 13 13 VAL HG21 H 1 1.004 . . . . . . . . . . . 5279 1 71 . 1 1 13 13 VAL HG22 H 1 1.004 . . . . . . . . . . . 5279 1 72 . 1 1 13 13 VAL HG23 H 1 1.004 . . . . . . . . . . . 5279 1 73 . 1 1 14 14 THR HA H 1 5.183 . . . . . . . . . . . 5279 1 74 . 1 1 14 14 THR HB H 1 4.281 . . . . . . . . . . . 5279 1 75 . 1 1 14 14 THR H H 1 10.419 . . . . . . . . . . . 5279 1 76 . 1 1 14 14 THR HG21 H 1 1.551 . . . . . . . . . . . 5279 1 77 . 1 1 14 14 THR HG22 H 1 1.551 . . . . . . . . . . . 5279 1 78 . 1 1 14 14 THR HG23 H 1 1.551 . . . . . . . . . . . 5279 1 79 . 1 1 15 15 PHE HD1 H 1 5.742 . . . . . . . . . . . 5279 1 80 . 1 1 15 15 PHE HZ H 1 6.545 . . . . . . . . . . . 5279 1 81 . 1 1 15 15 PHE HA H 1 5.45 . . . . . . . . . . . 5279 1 82 . 1 1 15 15 PHE HB2 H 1 3.858 . . . . . . . . . . . 5279 1 83 . 1 1 15 15 PHE HB3 H 1 3.091 . . . . . . . . . . . 5279 1 84 . 1 1 15 15 PHE H H 1 10.286 . . . . . . . . . . . 5279 1 85 . 1 1 16 16 ASP HA H 1 6.884 . . . . . . . . . . . 5279 1 86 . 1 1 16 16 ASP HB2 H 1 5.179 . . . . . . . . . . . 5279 1 87 . 1 1 16 16 ASP HB3 H 1 3.391 . . . . . . . . . . . 5279 1 88 . 1 1 16 16 ASP H H 1 11.71 . . . . . . . . . . . 5279 1 89 . 1 1 17 17 HIS HA H 1 8.707 . . . . . . . . . . . 5279 1 90 . 1 1 17 17 HIS HB2 H 1 12.64 . . . . . . . . . . . 5279 1 91 . 1 1 17 17 HIS HB3 H 1 12.88 . . . . . . . . . . . 5279 1 92 . 1 1 17 17 HIS H H 1 11.596 . . . . . . . . . . . 5279 1 93 . 1 1 18 18 LYS HA H 1 6.637 . . . . . . . . . . . 5279 1 94 . 1 1 18 18 LYS HB2 H 1 4.139 . . . . . . . . . . . 5279 1 95 . 1 1 18 18 LYS HB3 H 1 4.024 . . . . . . . . . . . 5279 1 96 . 1 1 18 18 LYS HG2 H 1 2.415 . . . . . . . . . . . 5279 1 97 . 1 1 18 18 LYS HG3 H 1 2.552 . . . . . . . . . . . 5279 1 98 . 1 1 18 18 LYS H H 1 12.62 . . . . . . . . . . . 5279 1 99 . 1 1 18 18 LYS HD2 H 1 2.677 . . . . . . . . . . . 5279 1 100 . 1 1 18 18 LYS HE2 H 1 3.647 . . . . . . . . . . . 5279 1 101 . 1 1 19 19 ALA HA H 1 5.464 . . . . . . . . . . . 5279 1 102 . 1 1 19 19 ALA H H 1 10.972 . . . . . . . . . . . 5279 1 103 . 1 1 19 19 ALA HB1 H 1 2.822 . . . . . . . . . . . 5279 1 104 . 1 1 19 19 ALA HB2 H 1 2.822 . . . . . . . . . . . 5279 1 105 . 1 1 19 19 ALA HB3 H 1 2.822 . . . . . . . . . . . 5279 1 106 . 1 1 20 20 HIS HA H 1 7.949 . . . . . . . . . . . 5279 1 107 . 1 1 20 20 HIS HB2 H 1 11.549 . . . . . . . . . . . 5279 1 108 . 1 1 20 20 HIS HB3 H 1 7.22 . . . . . . . . . . . 5279 1 109 . 1 1 20 20 HIS H H 1 12.167 . . . . . . . . . . . 5279 1 110 . 1 1 21 21 ALA HA H 1 2.82 . . . . . . . . . . . 5279 1 111 . 1 1 21 21 ALA H H 1 10.742 . . . . . . . . . . . 5279 1 112 . 1 1 21 21 ALA HB1 H 1 0.221 . . . . . . . . . . . 5279 1 113 . 1 1 21 21 ALA HB2 H 1 0.221 . . . . . . . . . . . 5279 1 114 . 1 1 21 21 ALA HB3 H 1 0.221 . . . . . . . . . . . 5279 1 115 . 1 1 22 22 GLU HA H 1 4.009 . . . . . . . . . . . 5279 1 116 . 1 1 22 22 GLU HB2 H 1 2.736 . . . . . . . . . . . 5279 1 117 . 1 1 22 22 GLU HB3 H 1 2.434 . . . . . . . . . . . 5279 1 118 . 1 1 22 22 GLU HG2 H 1 2.952 . . . . . . . . . . . 5279 1 119 . 1 1 22 22 GLU HG3 H 1 2.558 . . . . . . . . . . . 5279 1 120 . 1 1 22 22 GLU H H 1 9.18 . . . . . . . . . . . 5279 1 121 . 1 1 23 23 LYS HA H 1 4.511 . . . . . . . . . . . 5279 1 122 . 1 1 23 23 LYS HB2 H 1 2.744 . . . . . . . . . . . 5279 1 123 . 1 1 23 23 LYS HB3 H 1 2.593 . . . . . . . . . . . 5279 1 124 . 1 1 23 23 LYS HD2 H 1 3.154 . . . . . . . . . . . 5279 1 125 . 1 1 23 23 LYS HD3 H 1 2.22 . . . . . . . . . . . 5279 1 126 . 1 1 23 23 LYS HG2 H 1 1.913 . . . . . . . . . . . 5279 1 127 . 1 1 23 23 LYS HG3 H 1 2.144 . . . . . . . . . . . 5279 1 128 . 1 1 23 23 LYS H H 1 8.193 . . . . . . . . . . . 5279 1 129 . 1 1 24 24 LEU HA H 1 4.386 . . . . . . . . . . . 5279 1 130 . 1 1 24 24 LEU HB2 H 1 1.444 . . . . . . . . . . . 5279 1 131 . 1 1 24 24 LEU HB3 H 1 0.95 . . . . . . . . . . . 5279 1 132 . 1 1 24 24 LEU HG H 1 2.233 . . . . . . . . . . . 5279 1 133 . 1 1 24 24 LEU H H 1 8.359 . . . . . . . . . . . 5279 1 134 . 1 1 24 24 LEU HD11 H 1 0.759 . . . . . . . . . . . 5279 1 135 . 1 1 24 24 LEU HD12 H 1 0.759 . . . . . . . . . . . 5279 1 136 . 1 1 24 24 LEU HD13 H 1 0.759 . . . . . . . . . . . 5279 1 137 . 1 1 24 24 LEU HD21 H 1 0.411 . . . . . . . . . . . 5279 1 138 . 1 1 24 24 LEU HD22 H 1 0.411 . . . . . . . . . . . 5279 1 139 . 1 1 24 24 LEU HD23 H 1 0.411 . . . . . . . . . . . 5279 1 140 . 1 1 25 25 GLY HA2 H 1 3.33 . . . . . . . . . . . 5279 1 141 . 1 1 25 25 GLY HA3 H 1 4.001 . . . . . . . . . . . 5279 1 142 . 1 1 25 25 GLY H H 1 7.62 . . . . . . . . . . . 5279 1 143 . 1 1 26 26 CYS HA H 1 1.833 . . . . . . . . . . . 5279 1 144 . 1 1 26 26 CYS HB2 H 1 2.452 . . . . . . . . . . . 5279 1 145 . 1 1 26 26 CYS HB3 H 1 1.786 . . . . . . . . . . . 5279 1 146 . 1 1 26 26 CYS H H 1 7.374 . . . . . . . . . . . 5279 1 147 . 1 1 27 27 ASP HA H 1 5.887 . . . . . . . . . . . 5279 1 148 . 1 1 27 27 ASP H H 1 8.483 . . . . . . . . . . . 5279 1 149 . 1 1 27 27 ASP HB2 H 1 3.065 . . . . . . . . . . . 5279 1 150 . 1 1 28 28 ALA HA H 1 3.9 . . . . . . . . . . . 5279 1 151 . 1 1 28 28 ALA H H 1 7.324 . . . . . . . . . . . 5279 1 152 . 1 1 28 28 ALA HB1 H 1 0.736 . . . . . . . . . . . 5279 1 153 . 1 1 28 28 ALA HB2 H 1 0.736 . . . . . . . . . . . 5279 1 154 . 1 1 28 28 ALA HB3 H 1 0.736 . . . . . . . . . . . 5279 1 155 . 1 1 29 29 CYS HA H 1 4.643 . . . . . . . . . . . 5279 1 156 . 1 1 29 29 CYS HB2 H 1 3.28 . . . . . . . . . . . 5279 1 157 . 1 1 29 29 CYS HB3 H 1 1.087 . . . . . . . . . . . 5279 1 158 . 1 1 29 29 CYS H H 1 7.482 . . . . . . . . . . . 5279 1 159 . 1 1 30 30 HIS HA H 1 9.728 . . . . . . . . . . . 5279 1 160 . 1 1 30 30 HIS HB2 H 1 9.878 . . . . . . . . . . . 5279 1 161 . 1 1 30 30 HIS HB3 H 1 14.334 . . . . . . . . . . . 5279 1 162 . 1 1 30 30 HIS H H 1 11.722 . . . . . . . . . . . 5279 1 163 . 1 1 31 31 GLU HA H 1 5.615 . . . . . . . . . . . 5279 1 164 . 1 1 31 31 GLU HB2 H 1 2.963 . . . . . . . . . . . 5279 1 165 . 1 1 31 31 GLU HB3 H 1 2.898 . . . . . . . . . . . 5279 1 166 . 1 1 31 31 GLU H H 1 10.937 . . . . . . . . . . . 5279 1 167 . 1 1 32 32 GLY HA2 H 1 4.506 . . . . . . . . . . . 5279 1 168 . 1 1 32 32 GLY HA3 H 1 4.776 . . . . . . . . . . . 5279 1 169 . 1 1 32 32 GLY H H 1 9.758 . . . . . . . . . . . 5279 1 170 . 1 1 33 33 THR HA H 1 4.772 . . . . . . . . . . . 5279 1 171 . 1 1 33 33 THR HB H 1 4.464 . . . . . . . . . . . 5279 1 172 . 1 1 33 33 THR H H 1 9.227 . . . . . . . . . . . 5279 1 173 . 1 1 33 33 THR HG21 H 1 1.408 . . . . . . . . . . . 5279 1 174 . 1 1 33 33 THR HG22 H 1 1.408 . . . . . . . . . . . 5279 1 175 . 1 1 33 33 THR HG23 H 1 1.408 . . . . . . . . . . . 5279 1 176 . 1 1 34 34 PRO HA H 1 8.511 . . . . . . . . . . . 5279 1 177 . 1 1 34 34 PRO HB2 H 1 4.837 . . . . . . . . . . . 5279 1 178 . 1 1 34 34 PRO HB3 H 1 4.798 . . . . . . . . . . . 5279 1 179 . 1 1 34 34 PRO HD2 H 1 0.255 . . . . . . . . . . . 5279 1 180 . 1 1 34 34 PRO HD3 H 1 0.864 . . . . . . . . . . . 5279 1 181 . 1 1 34 34 PRO HG2 H 1 3.473 . . . . . . . . . . . 5279 1 182 . 1 1 34 34 PRO HG3 H 1 3.46 . . . . . . . . . . . 5279 1 183 . 1 1 35 35 ALA HA H 1 4.277 . . . . . . . . . . . 5279 1 184 . 1 1 35 35 ALA H H 1 11.585 . . . . . . . . . . . 5279 1 185 . 1 1 35 35 ALA HB1 H 1 1.87 . . . . . . . . . . . 5279 1 186 . 1 1 35 35 ALA HB2 H 1 1.87 . . . . . . . . . . . 5279 1 187 . 1 1 35 35 ALA HB3 H 1 1.87 . . . . . . . . . . . 5279 1 188 . 1 1 36 36 LYS HA H 1 0.318 . . . . . . . . . . . 5279 1 189 . 1 1 36 36 LYS HB2 H 1 -0.173 . . . . . . . . . . . 5279 1 190 . 1 1 36 36 LYS HB3 H 1 0.668 . . . . . . . . . . . 5279 1 191 . 1 1 36 36 LYS HD2 H 1 0.881 . . . . . . . . . . . 5279 1 192 . 1 1 36 36 LYS HD3 H 1 0.567 . . . . . . . . . . . 5279 1 193 . 1 1 36 36 LYS HE2 H 1 2.363 . . . . . . . . . . . 5279 1 194 . 1 1 36 36 LYS HE3 H 1 2.294 . . . . . . . . . . . 5279 1 195 . 1 1 36 36 LYS HG2 H 1 0.778 . . . . . . . . . . . 5279 1 196 . 1 1 36 36 LYS HG3 H 1 0.862 . . . . . . . . . . . 5279 1 197 . 1 1 36 36 LYS H H 1 7.59 . . . . . . . . . . . 5279 1 198 . 1 1 37 37 ILE HA H 1 3.137 . . . . . . . . . . . 5279 1 199 . 1 1 37 37 ILE HB H 1 -2.442 . . . . . . . . . . . 5279 1 200 . 1 1 37 37 ILE HG12 H 1 0.99 . . . . . . . . . . . 5279 1 201 . 1 1 37 37 ILE HG13 H 1 0.9 . . . . . . . . . . . 5279 1 202 . 1 1 37 37 ILE H H 1 1.947 . . . . . . . . . . . 5279 1 203 . 1 1 37 37 ILE HD11 H 1 -0.206 . . . . . . . . . . . 5279 1 204 . 1 1 37 37 ILE HD12 H 1 -0.206 . . . . . . . . . . . 5279 1 205 . 1 1 37 37 ILE HD13 H 1 -0.206 . . . . . . . . . . . 5279 1 206 . 1 1 37 37 ILE HG21 H 1 -0.758 . . . . . . . . . . . 5279 1 207 . 1 1 37 37 ILE HG22 H 1 -0.758 . . . . . . . . . . . 5279 1 208 . 1 1 37 37 ILE HG23 H 1 -0.758 . . . . . . . . . . . 5279 1 209 . 1 1 38 38 ALA HA H 1 3.1 . . . . . . . . . . . 5279 1 210 . 1 1 38 38 ALA H H 1 7.71 . . . . . . . . . . . 5279 1 211 . 1 1 38 38 ALA HB1 H 1 0.713 . . . . . . . . . . . 5279 1 212 . 1 1 38 38 ALA HB2 H 1 0.713 . . . . . . . . . . . 5279 1 213 . 1 1 38 38 ALA HB3 H 1 0.713 . . . . . . . . . . . 5279 1 214 . 1 1 39 39 ILE HA H 1 2.774 . . . . . . . . . . . 5279 1 215 . 1 1 39 39 ILE HB H 1 0.439 . . . . . . . . . . . 5279 1 216 . 1 1 39 39 ILE HG12 H 1 -0.495 . . . . . . . . . . . 5279 1 217 . 1 1 39 39 ILE HG13 H 1 -0.739 . . . . . . . . . . . 5279 1 218 . 1 1 39 39 ILE H H 1 7.015 . . . . . . . . . . . 5279 1 219 . 1 1 39 39 ILE HD11 H 1 -1.934 . . . . . . . . . . . 5279 1 220 . 1 1 39 39 ILE HD12 H 1 -1.934 . . . . . . . . . . . 5279 1 221 . 1 1 39 39 ILE HD13 H 1 -1.934 . . . . . . . . . . . 5279 1 222 . 1 1 39 39 ILE HG21 H 1 -1.629 . . . . . . . . . . . 5279 1 223 . 1 1 39 39 ILE HG22 H 1 -1.629 . . . . . . . . . . . 5279 1 224 . 1 1 39 39 ILE HG23 H 1 -1.629 . . . . . . . . . . . 5279 1 225 . 1 1 40 40 ASP HA H 1 3.355 . . . . . . . . . . . 5279 1 226 . 1 1 40 40 ASP HB2 H 1 2.343 . . . . . . . . . . . 5279 1 227 . 1 1 40 40 ASP HB3 H 1 2.151 . . . . . . . . . . . 5279 1 228 . 1 1 40 40 ASP H H 1 6.706 . . . . . . . . . . . 5279 1 229 . 1 1 41 41 LYS HA H 1 1.443 . . . . . . . . . . . 5279 1 230 . 1 1 41 41 LYS H H 1 7.394 . . . . . . . . . . . 5279 1 231 . 1 1 41 41 LYS HB2 H 1 1.203 . . . . . . . . . . . 5279 1 232 . 1 1 41 41 LYS HG2 H 1 -0.314 . . . . . . . . . . . 5279 1 233 . 1 1 42 42 LYS HA H 1 6.191 . . . . . . . . . . . 5279 1 234 . 1 1 42 42 LYS HD2 H 1 3.438 . . . . . . . . . . . 5279 1 235 . 1 1 42 42 LYS H H 1 8.012 . . . . . . . . . . . 5279 1 236 . 1 1 42 42 LYS HB2 H 1 2.495 . . . . . . . . . . . 5279 1 237 . 1 1 42 42 LYS HG2 H 1 2.239 . . . . . . . . . . . 5279 1 238 . 1 1 43 43 SER HA H 1 4.649 . . . . . . . . . . . 5279 1 239 . 1 1 43 43 SER HB2 H 1 3.694 . . . . . . . . . . . 5279 1 240 . 1 1 43 43 SER HB3 H 1 3.371 . . . . . . . . . . . 5279 1 241 . 1 1 43 43 SER H H 1 8.643 . . . . . . . . . . . 5279 1 242 . 1 1 44 44 ALA HA H 1 2.345 . . . . . . . . . . . 5279 1 243 . 1 1 44 44 ALA H H 1 8.837 . . . . . . . . . . . 5279 1 244 . 1 1 44 44 ALA HB1 H 1 -2.291 . . . . . . . . . . . 5279 1 245 . 1 1 44 44 ALA HB2 H 1 -2.291 . . . . . . . . . . . 5279 1 246 . 1 1 44 44 ALA HB3 H 1 -2.291 . . . . . . . . . . . 5279 1 247 . 1 1 45 45 HIS HA H 1 8.49 . . . . . . . . . . . 5279 1 248 . 1 1 45 45 HIS HB2 H 1 16.223 . . . . . . . . . . . 5279 1 249 . 1 1 45 45 HIS HB3 H 1 18.601 . . . . . . . . . . . 5279 1 250 . 1 1 45 45 HIS H H 1 11.522 . . . . . . . . . . . 5279 1 251 . 1 1 46 46 LYS HA H 1 5.279 . . . . . . . . . . . 5279 1 252 . 1 1 46 46 LYS HB2 H 1 2.949 . . . . . . . . . . . 5279 1 253 . 1 1 46 46 LYS HB3 H 1 2.764 . . . . . . . . . . . 5279 1 254 . 1 1 46 46 LYS HD2 H 1 3.811 . . . . . . . . . . . 5279 1 255 . 1 1 46 46 LYS HG2 H 1 2.502 . . . . . . . . . . . 5279 1 256 . 1 1 46 46 LYS HG3 H 1 2.37 . . . . . . . . . . . 5279 1 257 . 1 1 46 46 LYS H H 1 8.884 . . . . . . . . . . . 5279 1 258 . 1 1 47 47 ASP HA H 1 3.885 . . . . . . . . . . . 5279 1 259 . 1 1 47 47 ASP HB2 H 1 2.414 . . . . . . . . . . . 5279 1 260 . 1 1 47 47 ASP HB3 H 1 2.367 . . . . . . . . . . . 5279 1 261 . 1 1 47 47 ASP H H 1 8.407 . . . . . . . . . . . 5279 1 262 . 1 1 48 48 ALA HA H 1 2.282 . . . . . . . . . . . 5279 1 263 . 1 1 48 48 ALA H H 1 7.783 . . . . . . . . . . . 5279 1 264 . 1 1 48 48 ALA HB1 H 1 -0.596 . . . . . . . . . . . 5279 1 265 . 1 1 48 48 ALA HB2 H 1 -0.596 . . . . . . . . . . . 5279 1 266 . 1 1 48 48 ALA HB3 H 1 -0.596 . . . . . . . . . . . 5279 1 267 . 1 1 49 49 CYS HB2 H 1 3.133 . . . . . . . . . . . 5279 1 268 . 1 1 49 49 CYS HB3 H 1 3.871 . . . . . . . . . . . 5279 1 269 . 1 1 49 49 CYS H H 1 7.716 . . . . . . . . . . . 5279 1 270 . 1 1 50 50 LYS HA H 1 5.273 . . . . . . . . . . . 5279 1 271 . 1 1 50 50 LYS HB2 H 1 2.082 . . . . . . . . . . . 5279 1 272 . 1 1 50 50 LYS HB3 H 1 2.702 . . . . . . . . . . . 5279 1 273 . 1 1 50 50 LYS HD2 H 1 1.944 . . . . . . . . . . . 5279 1 274 . 1 1 50 50 LYS HE2 H 1 3 . . . . . . . . . . . 5279 1 275 . 1 1 50 50 LYS HE3 H 1 5.118 . . . . . . . . . . . 5279 1 276 . 1 1 50 50 LYS HG2 H 1 2.334 . . . . . . . . . . . 5279 1 277 . 1 1 50 50 LYS HG3 H 1 1.506 . . . . . . . . . . . 5279 1 278 . 1 1 50 50 LYS H H 1 7.2 . . . . . . . . . . . 5279 1 279 . 1 1 50 50 LYS HD3 H 1 1.939 . . . . . . . . . . . 5279 1 280 . 1 1 51 51 THR HA H 1 4.043 . . . . . . . . . . . 5279 1 281 . 1 1 51 51 THR HB H 1 0.81 . . . . . . . . . . . 5279 1 282 . 1 1 51 51 THR H H 1 8.751 . . . . . . . . . . . 5279 1 283 . 1 1 51 51 THR HG21 H 1 1.183 . . . . . . . . . . . 5279 1 284 . 1 1 51 51 THR HG22 H 1 1.183 . . . . . . . . . . . 5279 1 285 . 1 1 51 51 THR HG23 H 1 1.183 . . . . . . . . . . . 5279 1 286 . 1 1 52 52 CYS HA H 1 3.82 . . . . . . . . . . . 5279 1 287 . 1 1 52 52 CYS HB2 H 1 1.214 . . . . . . . . . . . 5279 1 288 . 1 1 52 52 CYS HB3 H 1 -0.489 . . . . . . . . . . . 5279 1 289 . 1 1 52 52 CYS H H 1 7.306 . . . . . . . . . . . 5279 1 290 . 1 1 53 53 HIS HB2 H 1 18.129 . . . . . . . . . . . 5279 1 291 . 1 1 53 53 HIS HB3 H 1 15.547 . . . . . . . . . . . 5279 1 292 . 1 1 53 53 HIS H H 1 8.896 . . . . . . . . . . . 5279 1 293 . 1 1 54 54 LYS HA H 1 4.926 . . . . . . . . . . . 5279 1 294 . 1 1 54 54 LYS HB2 H 1 2.445 . . . . . . . . . . . 5279 1 295 . 1 1 54 54 LYS HB3 H 1 2.372 . . . . . . . . . . . 5279 1 296 . 1 1 54 54 LYS HD2 H 1 2.191 . . . . . . . . . . . 5279 1 297 . 1 1 54 54 LYS HD3 H 1 2.009 . . . . . . . . . . . 5279 1 298 . 1 1 54 54 LYS HG2 H 1 2.106 . . . . . . . . . . . 5279 1 299 . 1 1 54 54 LYS HG3 H 1 2.077 . . . . . . . . . . . 5279 1 300 . 1 1 54 54 LYS H H 1 8.813 . . . . . . . . . . . 5279 1 301 . 1 1 55 55 SER HA H 1 4.857 . . . . . . . . . . . 5279 1 302 . 1 1 55 55 SER HB2 H 1 3.831 . . . . . . . . . . . 5279 1 303 . 1 1 55 55 SER HB3 H 1 4.064 . . . . . . . . . . . 5279 1 304 . 1 1 55 55 SER H H 1 8.101 . . . . . . . . . . . 5279 1 305 . 1 1 56 56 ASN HA H 1 5.028 . . . . . . . . . . . 5279 1 306 . 1 1 56 56 ASN HD21 H 1 7.482 . . . . . . . . . . . 5279 1 307 . 1 1 56 56 ASN HD22 H 1 6.192 . . . . . . . . . . . 5279 1 308 . 1 1 56 56 ASN H H 1 8.077 . . . . . . . . . . . 5279 1 309 . 1 1 56 56 ASN HB2 H 1 2.927 . . . . . . . . . . . 5279 1 310 . 1 1 57 57 ASN HA H 1 4.739 . . . . . . . . . . . 5279 1 311 . 1 1 57 57 ASN HB2 H 1 2.515 . . . . . . . . . . . 5279 1 312 . 1 1 57 57 ASN HB3 H 1 2.312 . . . . . . . . . . . 5279 1 313 . 1 1 57 57 ASN HD21 H 1 7.242 . . . . . . . . . . . 5279 1 314 . 1 1 57 57 ASN HD22 H 1 6.662 . . . . . . . . . . . 5279 1 315 . 1 1 57 57 ASN H H 1 8.557 . . . . . . . . . . . 5279 1 316 . 1 1 58 58 GLY HA2 H 1 5.054 . . . . . . . . . . . 5279 1 317 . 1 1 58 58 GLY H H 1 9.349 . . . . . . . . . . . 5279 1 318 . 1 1 59 59 PRO HA H 1 4.559 . . . . . . . . . . . 5279 1 319 . 1 1 59 59 PRO HB2 H 1 1.371 . . . . . . . . . . . 5279 1 320 . 1 1 59 59 PRO HB3 H 1 1.227 . . . . . . . . . . . 5279 1 321 . 1 1 59 59 PRO HD2 H 1 -0.705 . . . . . . . . . . . 5279 1 322 . 1 1 60 60 THR HA H 1 4.66 . . . . . . . . . . . 5279 1 323 . 1 1 60 60 THR HB H 1 0.087 . . . . . . . . . . . 5279 1 324 . 1 1 60 60 THR H H 1 9.115 . . . . . . . . . . . 5279 1 325 . 1 1 61 61 LYS HA H 1 3.963 . . . . . . . . . . . 5279 1 326 . 1 1 61 61 LYS HB2 H 1 1.537 . . . . . . . . . . . 5279 1 327 . 1 1 61 61 LYS HB3 H 1 1.363 . . . . . . . . . . . 5279 1 328 . 1 1 61 61 LYS H H 1 7.72 . . . . . . . . . . . 5279 1 329 . 1 1 61 61 LYS HD2 H 1 2.862 . . . . . . . . . . . 5279 1 330 . 1 1 61 61 LYS HG2 H 1 1.245 . . . . . . . . . . . 5279 1 331 . 1 1 62 62 CYS HA H 1 1.66 . . . . . . . . . . . 5279 1 332 . 1 1 62 62 CYS HB2 H 1 0.513 . . . . . . . . . . . 5279 1 333 . 1 1 62 62 CYS HB3 H 1 -0.309 . . . . . . . . . . . 5279 1 334 . 1 1 62 62 CYS H H 1 7.083 . . . . . . . . . . . 5279 1 335 . 1 1 63 63 GLY HA2 H 1 5.613 . . . . . . . . . . . 5279 1 336 . 1 1 63 63 GLY HA3 H 1 3.966 . . . . . . . . . . . 5279 1 337 . 1 1 63 63 GLY H H 1 8.663 . . . . . . . . . . . 5279 1 338 . 1 1 64 64 GLY HA2 H 1 3.78 . . . . . . . . . . . 5279 1 339 . 1 1 64 64 GLY HA3 H 1 3.087 . . . . . . . . . . . 5279 1 340 . 1 1 64 64 GLY H H 1 7.473 . . . . . . . . . . . 5279 1 341 . 1 1 65 65 CYS HA H 1 5.104 . . . . . . . . . . . 5279 1 342 . 1 1 65 65 CYS HB2 H 1 1.234 . . . . . . . . . . . 5279 1 343 . 1 1 65 65 CYS HB3 H 1 2.557 . . . . . . . . . . . 5279 1 344 . 1 1 65 65 CYS H H 1 6.589 . . . . . . . . . . . 5279 1 345 . 1 1 66 66 HIS HA H 1 10.33 . . . . . . . . . . . 5279 1 346 . 1 1 66 66 HIS HB2 H 1 9.705 . . . . . . . . . . . 5279 1 347 . 1 1 66 66 HIS HB3 H 1 12.385 . . . . . . . . . . . 5279 1 348 . 1 1 67 67 ILE HA H 1 5.559 . . . . . . . . . . . 5279 1 349 . 1 1 67 67 ILE HB H 1 0.17 . . . . . . . . . . . 5279 1 350 . 1 1 67 67 ILE HG12 H 1 2.309 . . . . . . . . . . . 5279 1 351 . 1 1 67 67 ILE HG13 H 1 2.435 . . . . . . . . . . . 5279 1 352 . 1 1 67 67 ILE H H 1 10.811 . . . . . . . . . . . 5279 1 353 . 1 1 67 67 ILE HD11 H 1 1.27 . . . . . . . . . . . 5279 1 354 . 1 1 67 67 ILE HD12 H 1 1.27 . . . . . . . . . . . 5279 1 355 . 1 1 67 67 ILE HD13 H 1 1.27 . . . . . . . . . . . 5279 1 356 . 1 1 67 67 ILE HG21 H 1 1.616 . . . . . . . . . . . 5279 1 357 . 1 1 67 67 ILE HG22 H 1 1.616 . . . . . . . . . . . 5279 1 358 . 1 1 67 67 ILE HG23 H 1 1.616 . . . . . . . . . . . 5279 1 359 . 1 1 68 68 LYS HA H 1 5.157 . . . . . . . . . . . 5279 1 360 . 1 1 68 68 LYS HB2 H 1 2.575 . . . . . . . . . . . 5279 1 361 . 1 1 68 68 LYS HB3 H 1 2.515 . . . . . . . . . . . 5279 1 362 . 1 1 68 68 LYS HG2 H 1 2.321 . . . . . . . . . . . 5279 1 363 . 1 1 68 68 LYS H H 1 9.136 . . . . . . . . . . . 5279 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_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5279 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5279 2 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 . 2 2 1 1 HEC HHC H 1 0.108 . . . . . . . . . . . 5279 2 2 . 2 2 1 1 HEC HAD1 H 1 1.124 . . . . . . . . . . . 5279 2 3 . 2 2 1 1 HEC HAD2 H 1 1.828 . . . . . . . . . . . 5279 2 4 . 2 2 1 1 HEC HAA1 H 1 12.613 . . . . . . . . . . . 5279 2 5 . 2 2 1 1 HEC HAA2 H 1 6.903 . . . . . . . . . . . 5279 2 6 . 2 2 1 1 HEC HBD1 H 1 0.062 . . . . . . . . . . . 5279 2 7 . 2 2 1 1 HEC HBD2 H 1 0.102 . . . . . . . . . . . 5279 2 8 . 2 2 1 1 HEC HBA1 H 1 1.035 . . . . . . . . . . . 5279 2 9 . 2 2 1 1 HEC HBA2 H 1 0.313 . . . . . . . . . . . 5279 2 10 . 2 2 1 1 HEC HHA H 1 1.162 . . . . . . . . . . . 5279 2 11 . 2 2 1 1 HEC HHD H 1 4.703 . . . . . . . . . . . 5279 2 12 . 2 2 1 1 HEC HAB H 1 -1.782 . . . . . . . . . . . 5279 2 13 . 2 2 1 1 HEC HAC H 1 -2.317 . . . . . . . . . . . 5279 2 14 . 2 2 1 1 HEC HMB1 H 1 8.629 . . . . . . . . . . . 5279 2 15 . 2 2 1 1 HEC HMB2 H 1 8.629 . . . . . . . . . . . 5279 2 16 . 2 2 1 1 HEC HMB3 H 1 8.629 . . . . . . . . . . . 5279 2 17 . 2 2 1 1 HEC HMC1 H 1 18.309 . . . . . . . . . . . 5279 2 18 . 2 2 1 1 HEC HMC2 H 1 18.309 . . . . . . . . . . . 5279 2 19 . 2 2 1 1 HEC HMC3 H 1 18.309 . . . . . . . . . . . 5279 2 20 . 2 2 1 1 HEC HMD1 H 1 9.079 . . . . . . . . . . . 5279 2 21 . 2 2 1 1 HEC HMD2 H 1 9.079 . . . . . . . . . . . 5279 2 22 . 2 2 1 1 HEC HMD3 H 1 9.079 . . . . . . . . . . . 5279 2 23 . 2 2 1 1 HEC HMA1 H 1 24.913 . . . . . . . . . . . 5279 2 24 . 2 2 1 1 HEC HMA2 H 1 24.913 . . . . . . . . . . . 5279 2 25 . 2 2 1 1 HEC HMA3 H 1 24.913 . . . . . . . . . . . 5279 2 26 . 2 2 1 1 HEC HBB1 H 1 -0.707 . . . . . . . . . . . 5279 2 27 . 2 2 1 1 HEC HBB2 H 1 -0.707 . . . . . . . . . . . 5279 2 28 . 2 2 1 1 HEC HBB3 H 1 -0.707 . . . . . . . . . . . 5279 2 29 . 2 2 1 1 HEC HBC1 H 1 -1.855 . . . . . . . . . . . 5279 2 30 . 2 2 1 1 HEC HBC2 H 1 -1.855 . . . . . . . . . . . 5279 2 31 . 2 2 1 1 HEC HBC3 H 1 -1.855 . . . . . . . . . . . 5279 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_chemical_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 5279 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5279 3 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 . 3 2 1 1 HEC HHC H 1 -1.402 . . . . . . . . . . . 5279 3 2 . 3 2 1 1 HEC HAD1 H 1 17.774 . . . . . . . . . . . 5279 3 3 . 3 2 1 1 HEC HAA1 H 1 4.686 . . . . . . . . . . . 5279 3 4 . 3 2 1 1 HEC HAA2 H 1 3.105 . . . . . . . . . . . 5279 3 5 . 3 2 1 1 HEC HHD H 1 10.259 . . . . . . . . . . . 5279 3 6 . 3 2 1 1 HEC HBD2 H 1 -1.075 . . . . . . . . . . . 5279 3 7 . 3 2 1 1 HEC HBA1 H 1 -1.195 . . . . . . . . . . . 5279 3 8 . 3 2 1 1 HEC HBA2 H 1 -1.318 . . . . . . . . . . . 5279 3 9 . 3 2 1 1 HEC HAB H 1 -1.721 . . . . . . . . . . . 5279 3 10 . 3 2 1 1 HEC HAC H 1 -0.778 . . . . . . . . . . . 5279 3 11 . 3 2 1 1 HEC HMB1 H 1 14.63 . . . . . . . . . . . 5279 3 12 . 3 2 1 1 HEC HMB2 H 1 14.63 . . . . . . . . . . . 5279 3 13 . 3 2 1 1 HEC HMB3 H 1 14.63 . . . . . . . . . . . 5279 3 14 . 3 2 1 1 HEC HMC1 H 1 14.375 . . . . . . . . . . . 5279 3 15 . 3 2 1 1 HEC HMC2 H 1 14.375 . . . . . . . . . . . 5279 3 16 . 3 2 1 1 HEC HMC3 H 1 14.375 . . . . . . . . . . . 5279 3 17 . 3 2 1 1 HEC HMD1 H 1 18.124 . . . . . . . . . . . 5279 3 18 . 3 2 1 1 HEC HMD2 H 1 18.124 . . . . . . . . . . . 5279 3 19 . 3 2 1 1 HEC HMD3 H 1 18.124 . . . . . . . . . . . 5279 3 20 . 3 2 1 1 HEC HMA1 H 1 -0.841 . . . . . . . . . . . 5279 3 21 . 3 2 1 1 HEC HMA2 H 1 -0.841 . . . . . . . . . . . 5279 3 22 . 3 2 1 1 HEC HMA3 H 1 -0.841 . . . . . . . . . . . 5279 3 23 . 3 2 1 1 HEC HBB1 H 1 -1.37 . . . . . . . . . . . 5279 3 24 . 3 2 1 1 HEC HBB2 H 1 -1.37 . . . . . . . . . . . 5279 3 25 . 3 2 1 1 HEC HBB3 H 1 -1.37 . . . . . . . . . . . 5279 3 26 . 3 2 1 1 HEC HBC1 H 1 -0.789 . . . . . . . . . . . 5279 3 27 . 3 2 1 1 HEC HBC2 H 1 -0.789 . . . . . . . . . . . 5279 3 28 . 3 2 1 1 HEC HBC3 H 1 -0.789 . . . . . . . . . . . 5279 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_chemical_shift_set_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_4 _Assigned_chem_shift_list.Entry_ID 5279 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5279 4 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 . 4 2 1 1 HEC HHC H 1 2.048 . . . . . . . . . . . 5279 4 2 . 4 2 1 1 HEC HAD1 H 1 4.453 . . . . . . . . . . . 5279 4 3 . 4 2 1 1 HEC HAD2 H 1 6.075 . . . . . . . . . . . 5279 4 4 . 4 2 1 1 HEC HAA1 H 1 1.506 . . . . . . . . . . . 5279 4 5 . 4 2 1 1 HEC HAA2 H 1 3.276 . . . . . . . . . . . 5279 4 6 . 4 2 1 1 HEC HBD1 H 1 0.141 . . . . . . . . . . . 5279 4 7 . 4 2 1 1 HEC HBD2 H 1 1.156 . . . . . . . . . . . 5279 4 8 . 4 2 1 1 HEC HBA1 H 1 0.722 . . . . . . . . . . . 5279 4 9 . 4 2 1 1 HEC HBA2 H 1 1.144 . . . . . . . . . . . 5279 4 10 . 4 2 1 1 HEC HHA H 1 1.158 . . . . . . . . . . . 5279 4 11 . 4 2 1 1 HEC HHD H 1 1.793 . . . . . . . . . . . 5279 4 12 . 4 2 1 1 HEC HAB H 1 0.715 . . . . . . . . . . . 5279 4 13 . 4 2 1 1 HEC HAC H 1 0.556 . . . . . . . . . . . 5279 4 14 . 4 2 1 1 HEC HMB1 H 1 15.306 . . . . . . . . . . . 5279 4 15 . 4 2 1 1 HEC HMB2 H 1 15.306 . . . . . . . . . . . 5279 4 16 . 4 2 1 1 HEC HMB3 H 1 15.306 . . . . . . . . . . . 5279 4 17 . 4 2 1 1 HEC HMC1 H 1 9.269 . . . . . . . . . . . 5279 4 18 . 4 2 1 1 HEC HMC2 H 1 9.269 . . . . . . . . . . . 5279 4 19 . 4 2 1 1 HEC HMC3 H 1 9.269 . . . . . . . . . . . 5279 4 20 . 4 2 1 1 HEC HMD1 H 1 19.556 . . . . . . . . . . . 5279 4 21 . 4 2 1 1 HEC HMD2 H 1 19.556 . . . . . . . . . . . 5279 4 22 . 4 2 1 1 HEC HMD3 H 1 19.556 . . . . . . . . . . . 5279 4 23 . 4 2 1 1 HEC HMA1 H 1 12.711 . . . . . . . . . . . 5279 4 24 . 4 2 1 1 HEC HMA2 H 1 12.711 . . . . . . . . . . . 5279 4 25 . 4 2 1 1 HEC HMA3 H 1 12.711 . . . . . . . . . . . 5279 4 26 . 4 2 1 1 HEC HBB1 H 1 2.034 . . . . . . . . . . . 5279 4 27 . 4 2 1 1 HEC HBB2 H 1 2.034 . . . . . . . . . . . 5279 4 28 . 4 2 1 1 HEC HBB3 H 1 2.034 . . . . . . . . . . . 5279 4 stop_ save_