################################### # 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 25948 _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 1H-1H TOCSY' . . . 25948 1 2 '2D 1H-1H NOESY' . . . 25948 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 HIS HA H 1 4.372 0.006 . . . . . A 1 HIS HA . 25948 1 2 . 1 1 1 1 HIS HB2 H 1 3.399 0.009 . . . . . A 1 HIS HB2 . 25948 1 3 . 1 1 1 1 HIS HB3 H 1 3.399 0.009 . . . . . A 1 HIS HB3 . 25948 1 4 . 1 1 1 1 HIS HD2 H 1 7.427 0.006 . . . . . A 1 HIS HD2 . 25948 1 5 . 1 1 1 1 HIS HE1 H 1 8.677 0.003 . . . . . A 1 HIS HE1 . 25948 1 6 . 1 1 2 2 GLY H H 1 8.944 0.000 . . . . . A 2 GLY H . 25948 1 7 . 1 1 2 2 GLY HA2 H 1 4.025 0.000 . . . . . A 2 GLY HA2 . 25948 1 8 . 1 1 2 2 GLY HA3 H 1 4.025 0.000 . . . . . A 2 GLY HA3 . 25948 1 9 . 1 1 3 3 GLU H H 1 8.773 0.000 . . . . . A 3 GLU H . 25948 1 10 . 1 1 3 3 GLU HA H 1 4.400 0.000 . . . . . A 3 GLU HA . 25948 1 11 . 1 1 3 3 GLU HB2 H 1 2.001 0.003 . . . . . A 3 GLU HB2 . 25948 1 12 . 1 1 3 3 GLU HB3 H 1 2.122 0.004 . . . . . A 3 GLU HB3 . 25948 1 13 . 1 1 3 3 GLU HG2 H 1 2.458 0.008 . . . . . A 3 GLU HG2 . 25948 1 14 . 1 1 3 3 GLU HG3 H 1 2.458 0.008 . . . . . A 3 GLU HG3 . 25948 1 15 . 1 1 4 4 GLY H H 1 8.650 0.001 . . . . . A 4 GLY H . 25948 1 16 . 1 1 4 4 GLY HA2 H 1 3.953 0.000 . . . . . A 4 GLY HA2 . 25948 1 17 . 1 1 4 4 GLY HA3 H 1 3.953 0.000 . . . . . A 4 GLY HA3 . 25948 1 18 . 1 1 5 5 THR H H 1 8.104 0.004 . . . . . A 5 THR H . 25948 1 19 . 1 1 5 5 THR HA H 1 4.278 0.002 . . . . . A 5 THR HA . 25948 1 20 . 1 1 5 5 THR HB H 1 4.113 0.003 . . . . . A 5 THR HB . 25948 1 21 . 1 1 5 5 THR HG21 H 1 1.092 0.004 . . . . . A 5 THR HG21 . 25948 1 22 . 1 1 5 5 THR HG22 H 1 1.092 0.004 . . . . . A 5 THR HG22 . 25948 1 23 . 1 1 5 5 THR HG23 H 1 1.092 0.004 . . . . . A 5 THR HG23 . 25948 1 24 . 1 1 6 6 PHE H H 1 8.457 0.006 . . . . . A 6 PHE H . 25948 1 25 . 1 1 6 6 PHE HA H 1 4.636 0.000 . . . . . A 6 PHE HA . 25948 1 26 . 1 1 6 6 PHE HB2 H 1 3.017 0.004 . . . . . A 6 PHE HB2 . 25948 1 27 . 1 1 6 6 PHE HB3 H 1 3.103 0.003 . . . . . A 6 PHE HB3 . 25948 1 28 . 1 1 6 6 PHE HD1 H 1 7.181 0.000 . . . . . A 6 PHE HD1 . 25948 1 29 . 1 1 6 6 PHE HD2 H 1 7.181 0.000 . . . . . A 6 PHE HD2 . 25948 1 30 . 1 1 6 6 PHE HE1 H 1 7.262 0.000 . . . . . A 6 PHE HE1 . 25948 1 31 . 1 1 6 6 PHE HE2 H 1 7.262 0.000 . . . . . A 6 PHE HE2 . 25948 1 32 . 1 1 7 7 THR H H 1 8.127 0.000 . . . . . A 7 THR H . 25948 1 33 . 1 1 7 7 THR HA H 1 4.267 0.006 . . . . . A 7 THR HA . 25948 1 34 . 1 1 7 7 THR HB H 1 4.182 0.003 . . . . . A 7 THR HB . 25948 1 35 . 1 1 7 7 THR HG21 H 1 1.149 0.000 . . . . . A 7 THR HG21 . 25948 1 36 . 1 1 7 7 THR HG22 H 1 1.149 0.000 . . . . . A 7 THR HG22 . 25948 1 37 . 1 1 7 7 THR HG23 H 1 1.149 0.000 . . . . . A 7 THR HG23 . 25948 1 38 . 1 1 8 8 SER H H 1 8.355 0.002 . . . . . A 8 SER H . 25948 1 39 . 1 1 8 8 SER HA H 1 4.363 0.000 . . . . . A 8 SER HA . 25948 1 40 . 1 1 8 8 SER HB2 H 1 3.852 0.006 . . . . . A 8 SER HB2 . 25948 1 41 . 1 1 8 8 SER HB3 H 1 3.927 0.030 . . . . . A 8 SER HB3 . 25948 1 42 . 1 1 9 9 ASP H H 1 8.589 0.001 . . . . . A 9 ASP H . 25948 1 43 . 1 1 9 9 ASP HA H 1 4.667 0.001 . . . . . A 9 ASP HA . 25948 1 44 . 1 1 9 9 ASP HB2 H 1 2.714 0.000 . . . . . A 9 ASP HB2 . 25948 1 45 . 1 1 9 9 ASP HB3 H 1 2.714 0.000 . . . . . A 9 ASP HB3 . 25948 1 46 . 1 1 10 10 CYS H H 1 8.578 0.000 . . . . . A 10 CYS H . 25948 1 47 . 1 1 10 10 CYS HA H 1 4.610 0.000 . . . . . A 10 CYS HA . 25948 1 48 . 1 1 10 10 CYS HB2 H 1 2.946 0.000 . . . . . A 10 CYS HB2 . 25948 1 49 . 1 1 10 10 CYS HB3 H 1 3.062 0.000 . . . . . A 10 CYS HB3 . 25948 1 50 . 1 1 11 11 SER H H 1 8.492 0.003 . . . . . A 11 SER H . 25948 1 51 . 1 1 11 11 SER HA H 1 4.102 0.000 . . . . . A 11 SER HA . 25948 1 52 . 1 1 11 11 SER HB2 H 1 3.918 0.004 . . . . . A 11 SER HB2 . 25948 1 53 . 1 1 11 11 SER HB3 H 1 3.918 0.004 . . . . . A 11 SER HB3 . 25948 1 54 . 1 1 12 12 LYS H H 1 7.752 0.003 . . . . . A 12 LYS H . 25948 1 55 . 1 1 12 12 LYS HA H 1 4.105 0.001 . . . . . A 12 LYS HA . 25948 1 56 . 1 1 12 12 LYS HB2 H 1 1.817 0.002 . . . . . A 12 LYS HB2 . 25948 1 57 . 1 1 12 12 LYS HB3 H 1 1.817 0.002 . . . . . A 12 LYS HB3 . 25948 1 58 . 1 1 12 12 LYS HG2 H 1 1.356 0.007 . . . . . A 12 LYS HG2 . 25948 1 59 . 1 1 12 12 LYS HG3 H 1 1.442 0.007 . . . . . A 12 LYS HG3 . 25948 1 60 . 1 1 12 12 LYS HD2 H 1 1.658 0.007 . . . . . A 12 LYS HD2 . 25948 1 61 . 1 1 12 12 LYS HD3 H 1 1.658 0.007 . . . . . A 12 LYS HD3 . 25948 1 62 . 1 1 12 12 LYS HE2 H 1 2.942 0.006 . . . . . A 12 LYS HE2 . 25948 1 63 . 1 1 12 12 LYS HE3 H 1 2.942 0.006 . . . . . A 12 LYS HE3 . 25948 1 64 . 1 1 13 13 GLN H H 1 8.230 0.002 . . . . . A 13 GLN H . 25948 1 65 . 1 1 13 13 GLN HA H 1 3.944 0.004 . . . . . A 13 GLN HA . 25948 1 66 . 1 1 13 13 GLN HB2 H 1 1.646 0.000 . . . . . A 13 GLN HB2 . 25948 1 67 . 1 1 13 13 GLN HB3 H 1 2.061 0.002 . . . . . A 13 GLN HB3 . 25948 1 68 . 1 1 13 13 GLN HG3 H 1 2.143 0.008 . . . . . A 13 GLN HG3 . 25948 1 69 . 1 1 13 13 GLN HE21 H 1 6.439 0.003 . . . . . A 13 GLN HE21 . 25948 1 70 . 1 1 13 13 GLN HE22 H 1 6.961 0.052 . . . . . A 13 GLN HE22 . 25948 1 71 . 1 1 14 14 CYS H H 1 8.716 0.000 . . . . . A 14 CYS H . 25948 1 72 . 1 1 14 14 CYS HA H 1 4.514 0.000 . . . . . A 14 CYS HA . 25948 1 73 . 1 1 14 14 CYS HB2 H 1 2.942 0.011 . . . . . A 14 CYS HB2 . 25948 1 74 . 1 1 14 14 CYS HB3 H 1 3.243 0.003 . . . . . A 14 CYS HB3 . 25948 1 75 . 1 1 15 15 GLU H H 1 7.885 0.002 . . . . . A 15 GLU H . 25948 1 76 . 1 1 15 15 GLU HA H 1 4.274 0.000 . . . . . A 15 GLU HA . 25948 1 77 . 1 1 15 15 GLU HB2 H 1 2.212 0.004 . . . . . A 15 GLU HB2 . 25948 1 78 . 1 1 15 15 GLU HB3 H 1 2.212 0.004 . . . . . A 15 GLU HB3 . 25948 1 79 . 1 1 15 15 GLU HG2 H 1 2.530 0.001 . . . . . A 15 GLU HG2 . 25948 1 80 . 1 1 15 15 GLU HG3 H 1 2.604 0.002 . . . . . A 15 GLU HG3 . 25948 1 81 . 1 1 16 16 GLU H H 1 7.962 0.000 . . . . . A 16 GLU H . 25948 1 82 . 1 1 16 16 GLU HA H 1 4.306 0.000 . . . . . A 16 GLU HA . 25948 1 83 . 1 1 16 16 GLU HB2 H 1 2.175 0.004 . . . . . A 16 GLU HB2 . 25948 1 84 . 1 1 16 16 GLU HB3 H 1 2.175 0.004 . . . . . A 16 GLU HB3 . 25948 1 85 . 1 1 16 16 GLU HG2 H 1 2.505 0.005 . . . . . A 16 GLU HG2 . 25948 1 86 . 1 1 16 16 GLU HG3 H 1 2.623 0.010 . . . . . A 16 GLU HG3 . 25948 1 87 . 1 1 17 17 GLY H H 1 7.994 0.000 . . . . . A 17 GLY H . 25948 1 88 . 1 1 17 17 GLY HA2 H 1 4.116 0.000 . . . . . A 17 GLY HA2 . 25948 1 89 . 1 1 17 17 GLY HA3 H 1 3.978 0.004 . . . . . A 17 GLY HA3 . 25948 1 90 . 1 1 18 18 ILE H H 1 7.936 0.003 . . . . . A 18 ILE H . 25948 1 91 . 1 1 18 18 ILE HA H 1 4.342 0.000 . . . . . A 18 ILE HA . 25948 1 92 . 1 1 18 18 ILE HB H 1 1.991 0.003 . . . . . A 18 ILE HB . 25948 1 93 . 1 1 18 18 ILE HG12 H 1 1.196 0.004 . . . . . A 18 ILE HG12 . 25948 1 94 . 1 1 18 18 ILE HG13 H 1 1.428 0.003 . . . . . A 18 ILE HG13 . 25948 1 95 . 1 1 18 18 ILE HD11 H 1 0.905 0.004 . . . . . A 18 ILE HD11 . 25948 1 96 . 1 1 18 18 ILE HD12 H 1 0.905 0.004 . . . . . A 18 ILE HD12 . 25948 1 97 . 1 1 18 18 ILE HD13 H 1 0.905 0.004 . . . . . A 18 ILE HD13 . 25948 1 98 . 1 1 19 19 GLY H H 1 8.643 0.000 . . . . . A 19 GLY H . 25948 1 99 . 1 1 19 19 GLY HA2 H 1 3.919 0.000 . . . . . A 19 GLY HA2 . 25948 1 100 . 1 1 19 19 GLY HA3 H 1 3.710 0.000 . . . . . A 19 GLY HA3 . 25948 1 101 . 1 1 20 20 HIS H H 1 8.409 0.000 . . . . . A 20 HIS H . 25948 1 102 . 1 1 20 20 HIS HA H 1 4.490 0.003 . . . . . A 20 HIS HA . 25948 1 103 . 1 1 20 20 HIS HB2 H 1 3.108 0.003 . . . . . A 20 HIS HB2 . 25948 1 104 . 1 1 20 20 HIS HB3 H 1 3.108 0.003 . . . . . A 20 HIS HB3 . 25948 1 105 . 1 1 20 20 HIS HD2 H 1 7.085 0.004 . . . . . A 20 HIS HD2 . 25948 1 106 . 1 1 20 20 HIS HE1 H 1 8.580 0.000 . . . . . A 20 HIS HE1 . 25948 1 107 . 1 1 21 21 LYS H H 1 7.977 0.000 . . . . . A 21 LYS H . 25948 1 108 . 1 1 21 21 LYS HA H 1 4.073 0.003 . . . . . A 21 LYS HA . 25948 1 109 . 1 1 21 21 LYS HB2 H 1 1.498 0.000 . . . . . A 21 LYS HB2 . 25948 1 110 . 1 1 21 21 LYS HB3 H 1 1.539 0.000 . . . . . A 21 LYS HB3 . 25948 1 111 . 1 1 21 21 LYS HG2 H 1 1.041 0.000 . . . . . A 21 LYS HG2 . 25948 1 112 . 1 1 21 21 LYS HG3 H 1 1.181 0.005 . . . . . A 21 LYS HG3 . 25948 1 113 . 1 1 21 21 LYS HE2 H 1 2.897 0.001 . . . . . A 21 LYS HE2 . 25948 1 114 . 1 1 21 21 LYS HE3 H 1 2.897 0.001 . . . . . A 21 LYS HE3 . 25948 1 115 . 1 1 22 22 TYR H H 1 8.145 0.006 . . . . . A 22 TYR H . 25948 1 116 . 1 1 22 22 TYR HA H 1 4.728 0.008 . . . . . A 22 TYR HA . 25948 1 117 . 1 1 22 22 TYR HB2 H 1 2.597 0.007 . . . . . A 22 TYR HB2 . 25948 1 118 . 1 1 22 22 TYR HB3 H 1 2.522 0.001 . . . . . A 22 TYR HB3 . 25948 1 119 . 1 1 22 22 TYR HD1 H 1 7.065 0.057 . . . . . A 22 TYR HD1 . 25948 1 120 . 1 1 22 22 TYR HD2 H 1 7.065 0.057 . . . . . A 22 TYR HD2 . 25948 1 121 . 1 1 22 22 TYR HE1 H 1 6.786 0.058 . . . . . A 22 TYR HE1 . 25948 1 122 . 1 1 22 22 TYR HE2 H 1 6.786 0.058 . . . . . A 22 TYR HE2 . 25948 1 123 . 1 1 23 23 PRO HA H 1 4.232 0.007 . . . . . A 23 PRO HA . 25948 1 124 . 1 1 23 23 PRO HB2 H 1 1.722 0.000 . . . . . A 23 PRO HB2 . 25948 1 125 . 1 1 23 23 PRO HB3 H 1 2.159 0.004 . . . . . A 23 PRO HB3 . 25948 1 126 . 1 1 23 23 PRO HG2 H 1 1.852 0.002 . . . . . A 23 PRO HG2 . 25948 1 127 . 1 1 23 23 PRO HG3 H 1 1.924 0.002 . . . . . A 23 PRO HG3 . 25948 1 128 . 1 1 23 23 PRO HD2 H 1 3.606 0.000 . . . . . A 23 PRO HD2 . 25948 1 129 . 1 1 23 23 PRO HD3 H 1 3.606 0.000 . . . . . A 23 PRO HD3 . 25948 1 130 . 1 1 24 24 PHE H H 1 7.487 0.116 . . . . . A 24 PHE H . 25948 1 131 . 1 1 24 24 PHE HA H 1 4.479 0.004 . . . . . A 24 PHE HA . 25948 1 132 . 1 1 24 24 PHE HB2 H 1 3.181 0.003 . . . . . A 24 PHE HB2 . 25948 1 133 . 1 1 24 24 PHE HB3 H 1 3.181 0.003 . . . . . A 24 PHE HB3 . 25948 1 134 . 1 1 24 24 PHE HD1 H 1 7.192 0.000 . . . . . A 24 PHE HD1 . 25948 1 135 . 1 1 24 24 PHE HD2 H 1 7.192 0.000 . . . . . A 24 PHE HD2 . 25948 1 136 . 1 1 24 24 PHE HE1 H 1 7.312 0.065 . . . . . A 24 PHE HE1 . 25948 1 137 . 1 1 24 24 PHE HE2 H 1 7.312 0.065 . . . . . A 24 PHE HE2 . 25948 1 138 . 1 1 25 25 CYS H H 1 7.692 0.002 . . . . . A 25 CYS H . 25948 1 139 . 1 1 25 25 CYS HA H 1 4.829 0.004 . . . . . A 25 CYS HA . 25948 1 140 . 1 1 25 25 CYS HB2 H 1 2.924 0.064 . . . . . A 25 CYS HB2 . 25948 1 141 . 1 1 25 25 CYS HB3 H 1 2.893 0.056 . . . . . A 25 CYS HB3 . 25948 1 142 . 1 1 26 26 HIS H H 1 8.651 0.002 . . . . . A 26 HIS H . 25948 1 143 . 1 1 26 26 HIS HA H 1 4.649 0.000 . . . . . A 26 HIS HA . 25948 1 144 . 1 1 26 26 HIS HB2 H 1 3.209 0.000 . . . . . A 26 HIS HB2 . 25948 1 145 . 1 1 26 26 HIS HB3 H 1 3.209 0.000 . . . . . A 26 HIS HB3 . 25948 1 146 . 1 1 26 26 HIS HD2 H 1 7.236 0.007 . . . . . A 26 HIS HD2 . 25948 1 147 . 1 1 26 26 HIS HE1 H 1 8.590 0.000 . . . . . A 26 HIS HE1 . 25948 1 148 . 1 1 27 27 CYS H H 1 8.739 0.001 . . . . . A 27 CYS H . 25948 1 149 . 1 1 27 27 CYS HA H 1 4.694 0.002 . . . . . A 27 CYS HA . 25948 1 150 . 1 1 27 27 CYS HB2 H 1 2.720 0.007 . . . . . A 27 CYS HB2 . 25948 1 151 . 1 1 27 27 CYS HB3 H 1 3.307 0.000 . . . . . A 27 CYS HB3 . 25948 1 152 . 1 1 28 28 ARG H H 1 8.881 0.005 . . . . . A 28 ARG H . 25948 1 153 . 1 1 28 28 ARG HA H 1 4.277 0.002 . . . . . A 28 ARG HA . 25948 1 154 . 1 1 28 28 ARG HB2 H 1 1.833 0.003 . . . . . A 28 ARG HB2 . 25948 1 155 . 1 1 28 28 ARG HB3 H 1 1.773 0.003 . . . . . A 28 ARG HB3 . 25948 1 156 . 1 1 28 28 ARG HG2 H 1 1.690 0.006 . . . . . A 28 ARG HG2 . 25948 1 157 . 1 1 28 28 ARG HG3 H 1 1.640 0.023 . . . . . A 28 ARG HG3 . 25948 1 158 . 1 1 28 28 ARG HD2 H 1 3.200 0.004 . . . . . A 28 ARG QD . 25948 1 159 . 1 1 28 28 ARG HD3 H 1 3.200 0.004 . . . . . A 28 ARG QD . 25948 1 160 . 1 1 29 29 NH2 HN1 H 1 7.782 0.000 . . . . . A 29 NH2 H1 . 25948 1 161 . 1 1 29 29 NH2 HN2 H 1 7.245 0.000 . . . . . A 29 NH2 H2 . 25948 1 stop_ save_