################################### # 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 25610 _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 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25610 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 CYS HA H 1 4.167 . . . . . . A 2 CYS HA . 25610 1 2 . 1 1 2 2 CYS HB2 H 1 2.926 . . . . . . A 2 CYS HB2 . 25610 1 3 . 1 1 2 2 CYS HB3 H 1 3.042 . . . . . . A 2 CYS HB3 . 25610 1 4 . 1 1 3 3 GLY H H 1 9.816 . . . . . . A 3 GLY H . 25610 1 5 . 1 1 3 3 GLY HA2 H 1 3.118 . . . . . . A 3 GLY HA2 . 25610 1 6 . 1 1 3 3 GLY HA3 H 1 3.686 . . . . . . A 3 GLY HA3 . 25610 1 7 . 1 1 4 4 SER H H 1 7.407 . . . . . . A 4 SER H . 25610 1 8 . 1 1 4 4 SER HA H 1 1.277 . . . . . . A 4 SER HA . 25610 1 9 . 1 1 5 5 GLU H H 1 9.722 . . . . . . A 5 GLU H . 25610 1 10 . 1 1 5 5 GLU HA H 1 3.999 . . . . . . A 5 GLU HA . 25610 1 11 . 1 1 5 5 GLU HB2 H 1 1.762 . . . . . . A 5 GLU HB2 . 25610 1 12 . 1 1 5 5 GLU HB3 H 1 1.762 . . . . . . A 5 GLU HB3 . 25610 1 13 . 1 1 6 6 CYS H H 1 7.666 . . . . . . A 6 CYS H . 25610 1 14 . 1 1 6 6 CYS HA H 1 4.305 . . . . . . A 6 CYS HA . 25610 1 15 . 1 1 6 6 CYS HB2 H 1 2.526 . . . . . . A 6 CYS HB2 . 25610 1 16 . 1 1 6 6 CYS HB3 H 1 3.368 . . . . . . A 6 CYS HB3 . 25610 1 17 . 1 1 7 7 ALA H H 1 6.690 . . . . . . A 7 ALA H . 25610 1 18 . 1 1 7 7 ALA HA H 1 4.102 . . . . . . A 7 ALA HA . 25610 1 19 . 1 1 7 7 ALA HB1 H 1 1.417 . . . . . . A 7 ALA HB1 . 25610 1 20 . 1 1 7 7 ALA HB2 H 1 1.417 . . . . . . A 7 ALA HB2 . 25610 1 21 . 1 1 7 7 ALA HB3 H 1 1.417 . . . . . . A 7 ALA HB3 . 25610 1 22 . 1 1 8 8 PRO HA H 1 4.557 . . . . . . A 8 PRO HA . 25610 1 23 . 1 1 8 8 PRO HB2 H 1 1.794 . . . . . . A 8 PRO HB2 . 25610 1 24 . 1 1 8 8 PRO HB3 H 1 2.016 . . . . . . A 8 PRO HB3 . 25610 1 25 . 1 1 8 8 PRO HG2 H 1 1.670 . . . . . . A 8 PRO HG2 . 25610 1 26 . 1 1 8 8 PRO HG3 H 1 1.753 . . . . . . A 8 PRO HG3 . 25610 1 27 . 1 1 8 8 PRO HD2 H 1 3.307 . . . . . . A 8 PRO HD2 . 25610 1 28 . 1 1 8 8 PRO HD3 H 1 3.360 . . . . . . A 8 PRO HD3 . 25610 1 29 . 1 1 9 9 GLU H H 1 7.216 . . . . . . A 9 GLU H . 25610 1 30 . 1 1 9 9 GLU HA H 1 4.206 . . . . . . A 9 GLU HA . 25610 1 31 . 1 1 9 9 GLU HB2 H 1 1.909 . . . . . . A 9 GLU HB2 . 25610 1 32 . 1 1 9 9 GLU HB3 H 1 1.667 . . . . . . A 9 GLU HB3 . 25610 1 33 . 1 1 9 9 GLU HG2 H 1 2.291 . . . . . . A 9 GLU HG2 . 25610 1 34 . 1 1 9 9 GLU HG3 H 1 2.092 . . . . . . A 9 GLU HG3 . 25610 1 35 . 1 1 10 10 PRO HA H 1 3.764 . . . . . . A 10 PRO HA . 25610 1 36 . 1 1 10 10 PRO HB2 H 1 1.912 . . . . . . A 10 PRO HB2 . 25610 1 37 . 1 1 10 10 PRO HB3 H 1 1.999 . . . . . . A 10 PRO HB3 . 25610 1 38 . 1 1 10 10 PRO HG2 H 1 2.251 . . . . . . A 10 PRO HG2 . 25610 1 39 . 1 1 10 10 PRO HG3 H 1 1.814 . . . . . . A 10 PRO HG3 . 25610 1 40 . 1 1 11 11 ASP H H 1 7.952 . . . . . . A 11 ASP H . 25610 1 41 . 1 1 11 11 ASP HA H 1 5.021 . . . . . . A 11 ASP HA . 25610 1 42 . 1 1 11 11 ASP HB2 H 1 2.732 . . . . . . A 11 ASP HB2 . 25610 1 43 . 1 1 11 11 ASP HB3 H 1 2.364 . . . . . . A 11 ASP HB3 . 25610 1 44 . 1 1 12 12 CYS H H 1 7.818 . . . . . . A 12 CYS H . 25610 1 45 . 1 1 12 12 CYS HA H 1 3.805 . . . . . . A 12 CYS HA . 25610 1 46 . 1 1 12 12 CYS HB2 H 1 2.963 . . . . . . A 12 CYS HB2 . 25610 1 47 . 1 1 12 12 CYS HB3 H 1 2.736 . . . . . . A 12 CYS HB3 . 25610 1 48 . 1 1 13 13 TRP H H 1 8.116 . . . . . . A 13 TRP H . 25610 1 49 . 1 1 13 13 TRP HA H 1 4.037 . . . . . . A 13 TRP HA . 25610 1 50 . 1 1 13 13 TRP HB2 H 1 3.076 . . . . . . A 13 TRP HB2 . 25610 1 51 . 1 1 13 13 TRP HB3 H 1 3.172 . . . . . . A 13 TRP HB3 . 25610 1 52 . 1 1 13 13 TRP HD1 H 1 7.495 . . . . . . A 13 TRP HD1 . 25610 1 53 . 1 1 13 13 TRP HE1 H 1 10.096 . . . . . . A 13 TRP HE1 . 25610 1 54 . 1 1 13 13 TRP HE3 H 1 7.272 . . . . . . A 13 TRP HE3 . 25610 1 55 . 1 1 13 13 TRP HZ2 H 1 7.331 . . . . . . A 13 TRP HZ2 . 25610 1 56 . 1 1 13 13 TRP HZ3 H 1 6.770 . . . . . . A 13 TRP HZ3 . 25610 1 57 . 1 1 13 13 TRP HH2 H 1 6.941 . . . . . . A 13 TRP HH2 . 25610 1 58 . 1 1 14 14 GLY H H 1 8.378 . . . . . . A 14 GLY H . 25610 1 59 . 1 1 14 14 GLY HA2 H 1 3.812 . . . . . . A 14 GLY HA2 . 25610 1 60 . 1 1 14 14 GLY HA3 H 1 3.812 . . . . . . A 14 GLY HA3 . 25610 1 61 . 1 1 15 15 CYS H H 1 7.470 . . . . . . A 15 CYS H . 25610 1 62 . 1 1 15 15 CYS HA H 1 4.076 . . . . . . A 15 CYS HA . 25610 1 63 . 1 1 15 15 CYS HB2 H 1 3.046 . . . . . . A 15 CYS HB2 . 25610 1 64 . 1 1 15 15 CYS HB3 H 1 3.215 . . . . . . A 15 CYS HB3 . 25610 1 65 . 1 1 16 16 CYS H H 1 8.501 . . . . . . A 16 CYS H . 25610 1 66 . 1 1 16 16 CYS HA H 1 4.054 . . . . . . A 16 CYS HA . 25610 1 67 . 1 1 16 16 CYS HB2 H 1 2.711 . . . . . . A 16 CYS HB2 . 25610 1 68 . 1 1 16 16 CYS HB3 H 1 2.915 . . . . . . A 16 CYS HB3 . 25610 1 69 . 1 1 17 17 LEU H H 1 9.568 . . . . . . A 17 LEU H . 25610 1 70 . 1 1 17 17 LEU HA H 1 4.304 . . . . . . A 17 LEU HA . 25610 1 71 . 1 1 17 17 LEU HB2 H 1 1.989 . . . . . . A 17 LEU HB2 . 25610 1 72 . 1 1 17 17 LEU HB3 H 1 1.989 . . . . . . A 17 LEU HB3 . 25610 1 73 . 1 1 17 17 LEU HG H 1 1.500 . . . . . . A 17 LEU HG . 25610 1 74 . 1 1 17 17 LEU HD11 H 1 0.941 . . . . . . A 17 LEU HD11 . 25610 1 75 . 1 1 17 17 LEU HD12 H 1 0.941 . . . . . . A 17 LEU HD12 . 25610 1 76 . 1 1 17 17 LEU HD13 H 1 0.941 . . . . . . A 17 LEU HD13 . 25610 1 77 . 1 1 17 17 LEU HD21 H 1 1.010 . . . . . . A 17 LEU HD21 . 25610 1 78 . 1 1 17 17 LEU HD22 H 1 1.010 . . . . . . A 17 LEU HD22 . 25610 1 79 . 1 1 17 17 LEU HD23 H 1 1.010 . . . . . . A 17 LEU HD23 . 25610 1 80 . 1 1 18 18 VAL H H 1 6.585 . . . . . . A 18 VAL H . 25610 1 81 . 1 1 18 18 VAL HA H 1 4.093 . . . . . . A 18 VAL HA . 25610 1 82 . 1 1 18 18 VAL HB H 1 2.214 . . . . . . A 18 VAL HB . 25610 1 83 . 1 1 18 18 VAL HG11 H 1 0.884 . . . . . . A 18 VAL HG11 . 25610 1 84 . 1 1 18 18 VAL HG12 H 1 0.884 . . . . . . A 18 VAL HG12 . 25610 1 85 . 1 1 18 18 VAL HG13 H 1 0.884 . . . . . . A 18 VAL HG13 . 25610 1 86 . 1 1 18 18 VAL HG21 H 1 0.931 . . . . . . A 18 VAL HG21 . 25610 1 87 . 1 1 18 18 VAL HG22 H 1 0.931 . . . . . . A 18 VAL HG22 . 25610 1 88 . 1 1 18 18 VAL HG23 H 1 0.931 . . . . . . A 18 VAL HG23 . 25610 1 89 . 1 1 19 19 GLN H H 1 7.565 . . . . . . A 19 GLN H . 25610 1 90 . 1 1 19 19 GLN HA H 1 4.803 . . . . . . A 19 GLN HA . 25610 1 91 . 1 1 19 19 GLN HB2 H 1 2.243 . . . . . . A 19 GLN HB2 . 25610 1 92 . 1 1 19 19 GLN HB3 H 1 1.923 . . . . . . A 19 GLN HB3 . 25610 1 93 . 1 1 19 19 GLN HG2 H 1 2.951 . . . . . . A 19 GLN HG2 . 25610 1 94 . 1 1 19 19 GLN HG3 H 1 2.326 . . . . . . A 19 GLN HG3 . 25610 1 95 . 1 1 19 19 GLN HE21 H 1 6.702 . . . . . . A 19 GLN HE21 . 25610 1 96 . 1 1 19 19 GLN HE22 H 1 7.807 . . . . . . A 19 GLN HE22 . 25610 1 97 . 1 1 20 20 CYS H H 1 8.076 . . . . . . A 20 CYS H . 25610 1 98 . 1 1 20 20 CYS HA H 1 4.993 . . . . . . A 20 CYS HA . 25610 1 99 . 1 1 20 20 CYS HB2 H 1 2.643 . . . . . . A 20 CYS HB2 . 25610 1 100 . 1 1 20 20 CYS HB3 H 1 3.013 . . . . . . A 20 CYS HB3 . 25610 1 101 . 1 1 21 21 ALA H H 1 8.207 . . . . . . A 21 ALA H . 25610 1 102 . 1 1 21 21 ALA HA H 1 4.454 . . . . . . A 21 ALA HA . 25610 1 103 . 1 1 21 21 ALA HB1 H 1 1.375 . . . . . . A 21 ALA HB1 . 25610 1 104 . 1 1 21 21 ALA HB2 H 1 1.375 . . . . . . A 21 ALA HB2 . 25610 1 105 . 1 1 21 21 ALA HB3 H 1 1.375 . . . . . . A 21 ALA HB3 . 25610 1 106 . 1 1 22 22 PRO HA H 1 3.748 . . . . . . A 22 PRO HA . 25610 1 107 . 1 1 22 22 PRO HB2 H 1 2.118 . . . . . . A 22 PRO HB2 . 25610 1 108 . 1 1 22 22 PRO HB3 H 1 2.118 . . . . . . A 22 PRO HB3 . 25610 1 109 . 1 1 22 22 PRO HG2 H 1 2.305 . . . . . . A 22 PRO HG2 . 25610 1 110 . 1 1 22 22 PRO HG3 H 1 1.974 . . . . . . A 22 PRO HG3 . 25610 1 111 . 1 1 22 22 PRO HD2 H 1 3.860 . . . . . . A 22 PRO HD2 . 25610 1 112 . 1 1 22 22 PRO HD3 H 1 3.922 . . . . . . A 22 PRO HD3 . 25610 1 113 . 1 1 23 23 SER H H 1 8.678 . . . . . . A 23 SER H . 25610 1 114 . 1 1 23 23 SER HA H 1 4.026 . . . . . . A 23 SER HA . 25610 1 115 . 1 1 23 23 SER HB2 H 1 3.758 . . . . . . A 23 SER HB2 . 25610 1 116 . 1 1 23 23 SER HB3 H 1 3.758 . . . . . . A 23 SER HB3 . 25610 1 117 . 1 1 24 24 ILE H H 1 7.063 . . . . . . A 24 ILE H . 25610 1 118 . 1 1 24 24 ILE HA H 1 3.645 . . . . . . A 24 ILE HA . 25610 1 119 . 1 1 24 24 ILE HB H 1 2.193 . . . . . . A 24 ILE HB . 25610 1 120 . 1 1 24 24 ILE HG12 H 1 0.852 . . . . . . A 24 ILE HG12 . 25610 1 121 . 1 1 24 24 ILE HG13 H 1 1.213 . . . . . . A 24 ILE HG13 . 25610 1 122 . 1 1 24 24 ILE HG21 H 1 0.964 . . . . . . A 24 ILE HG21 . 25610 1 123 . 1 1 24 24 ILE HG22 H 1 0.964 . . . . . . A 24 ILE HG22 . 25610 1 124 . 1 1 24 24 ILE HG23 H 1 0.964 . . . . . . A 24 ILE HG23 . 25610 1 125 . 1 1 24 24 ILE HD11 H 1 1.535 . . . . . . A 24 ILE HD11 . 25610 1 126 . 1 1 24 24 ILE HD12 H 1 1.535 . . . . . . A 24 ILE HD12 . 25610 1 127 . 1 1 24 24 ILE HD13 H 1 1.535 . . . . . . A 24 ILE HD13 . 25610 1 128 . 1 1 25 25 CYS H H 1 7.710 . . . . . . A 25 CYS H . 25610 1 129 . 1 1 25 25 CYS HA H 1 4.347 . . . . . . A 25 CYS HA . 25610 1 130 . 1 1 25 25 CYS HB2 H 1 2.642 . . . . . . A 25 CYS HB2 . 25610 1 131 . 1 1 25 25 CYS HB3 H 1 2.815 . . . . . . A 25 CYS HB3 . 25610 1 132 . 1 1 26 26 ALA H H 1 8.340 . . . . . . A 26 ALA H . 25610 1 133 . 1 1 26 26 ALA HA H 1 3.955 . . . . . . A 26 ALA HA . 25610 1 134 . 1 1 26 26 ALA HB1 H 1 1.431 . . . . . . A 26 ALA HB1 . 25610 1 135 . 1 1 26 26 ALA HB2 H 1 1.431 . . . . . . A 26 ALA HB2 . 25610 1 136 . 1 1 26 26 ALA HB3 H 1 1.431 . . . . . . A 26 ALA HB3 . 25610 1 137 . 1 1 27 27 GLY H H 1 7.019 . . . . . . A 27 GLY H . 25610 1 138 . 1 1 27 27 GLY HA2 H 1 3.360 . . . . . . A 27 GLY HA2 . 25610 1 139 . 1 1 27 27 GLY HA3 H 1 3.617 . . . . . . A 27 GLY HA3 . 25610 1 140 . 1 1 28 28 TRP H H 1 6.637 . . . . . . A 28 TRP H . 25610 1 141 . 1 1 28 28 TRP HA H 1 4.838 . . . . . . A 28 TRP HA . 25610 1 142 . 1 1 28 28 TRP HB2 H 1 2.864 . . . . . . A 28 TRP HB2 . 25610 1 143 . 1 1 28 28 TRP HB3 H 1 2.864 . . . . . . A 28 TRP HB3 . 25610 1 144 . 1 1 28 28 TRP HD1 H 1 6.827 . . . . . . A 28 TRP HD1 . 25610 1 145 . 1 1 28 28 TRP HE1 H 1 10.179 . . . . . . A 28 TRP HE1 . 25610 1 146 . 1 1 28 28 TRP HE3 H 1 7.508 . . . . . . A 28 TRP HE3 . 25610 1 147 . 1 1 28 28 TRP HZ2 H 1 7.104 . . . . . . A 28 TRP HZ2 . 25610 1 148 . 1 1 28 28 TRP HZ3 H 1 6.975 . . . . . . A 28 TRP HZ3 . 25610 1 149 . 1 1 28 28 TRP HH2 H 1 7.029 . . . . . . A 28 TRP HH2 . 25610 1 150 . 1 1 29 29 CYS H H 1 7.982 . . . . . . A 29 CYS H . 25610 1 151 . 1 1 29 29 CYS HA H 1 4.549 . . . . . . A 29 CYS HA . 25610 1 152 . 1 1 29 29 CYS HB2 H 1 1.829 . . . . . . A 29 CYS HB2 . 25610 1 153 . 1 1 29 29 CYS HB3 H 1 0.350 . . . . . . A 29 CYS HB3 . 25610 1 154 . 1 1 30 30 GLY H H 1 7.639 . . . . . . A 30 GLY H . 25610 1 155 . 1 1 30 30 GLY HA2 H 1 4.111 . . . . . . A 30 GLY HA2 . 25610 1 156 . 1 1 30 30 GLY HA3 H 1 4.022 . . . . . . A 30 GLY HA3 . 25610 1 157 . 1 1 31 31 GLY H H 1 8.312 . . . . . . A 31 GLY H . 25610 1 158 . 1 1 31 31 GLY HA2 H 1 3.978 . . . . . . A 31 GLY HA2 . 25610 1 159 . 1 1 31 31 GLY HA3 H 1 3.978 . . . . . . A 31 GLY HA3 . 25610 1 160 . 1 1 32 32 SER H H 1 7.893 . . . . . . A 32 SER H . 25610 1 161 . 1 1 32 32 SER HA H 1 4.203 . . . . . . A 32 SER HA . 25610 1 162 . 1 1 32 32 SER HB2 H 1 3.716 . . . . . . A 32 SER HB2 . 25610 1 163 . 1 1 32 32 SER HB3 H 1 3.716 . . . . . . A 32 SER HB3 . 25610 1 stop_ save_