################################### # 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 5869 _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 . 5869 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 GLY HA2 H 1 3.95 0.01 . 1 . . . . . . . . 5869 1 2 . 1 1 1 1 GLY HA3 H 1 3.95 0.01 . 1 . . . . . . . . 5869 1 3 . 1 1 2 2 CYS H H 1 9.28 0.01 . 1 . . . . . . . . 5869 1 4 . 1 1 2 2 CYS HA H 1 4.93 0.01 . 1 . . . . . . . . 5869 1 5 . 1 1 2 2 CYS HB2 H 1 3.45 0.01 . 2 . . . . . . . . 5869 1 6 . 1 1 2 2 CYS HB3 H 1 3.22 0.01 . 2 . . . . . . . . 5869 1 7 . 1 1 3 3 CYS H H 1 8.65 0.01 . 1 . . . . . . . . 5869 1 8 . 1 1 3 3 CYS HA H 1 5.04 0.01 . 1 . . . . . . . . 5869 1 9 . 1 1 3 3 CYS HB2 H 1 3.38 0.01 . 2 . . . . . . . . 5869 1 10 . 1 1 3 3 CYS HB3 H 1 2.89 0.01 . 2 . . . . . . . . 5869 1 11 . 1 1 4 4 GLY H H 1 8.11 0.01 . 1 . . . . . . . . 5869 1 12 . 1 1 4 4 GLY HA2 H 1 4.26 0.01 . 2 . . . . . . . . 5869 1 13 . 1 1 4 4 GLY HA3 H 1 3.97 0.01 . 2 . . . . . . . . 5869 1 14 . 1 1 5 5 PRO HA H 1 4.25 0.01 . 1 . . . . . . . . 5869 1 15 . 1 1 5 5 PRO HB2 H 1 1.98 0.01 . 1 . . . . . . . . 5869 1 16 . 1 1 5 5 PRO HB3 H 1 1.98 0.01 . 1 . . . . . . . . 5869 1 17 . 1 1 5 5 PRO HG2 H 1 1.85 0.01 . 2 . . . . . . . . 5869 1 18 . 1 1 5 5 PRO HG3 H 1 1.48 0.01 . 2 . . . . . . . . 5869 1 19 . 1 1 5 5 PRO HD2 H 1 3.57 0.01 . 2 . . . . . . . . 5869 1 20 . 1 1 5 5 PRO HD3 H 1 3.44 0.01 . 2 . . . . . . . . 5869 1 21 . 1 1 6 6 TYR H H 1 7.92 0.01 . 1 . . . . . . . . 5869 1 22 . 1 1 6 6 TYR HA H 1 5.06 0.01 . 1 . . . . . . . . 5869 1 23 . 1 1 6 6 TYR HB2 H 1 3.09 0.01 . 2 . . . . . . . . 5869 1 24 . 1 1 6 6 TYR HB3 H 1 2.78 0.01 . 2 . . . . . . . . 5869 1 25 . 1 1 6 6 TYR HD1 H 1 7.13 0.01 . 1 . . . . . . . . 5869 1 26 . 1 1 6 6 TYR HD2 H 1 7.13 0.01 . 1 . . . . . . . . 5869 1 27 . 1 1 6 6 TYR HE1 H 1 6.83 0.01 . 1 . . . . . . . . 5869 1 28 . 1 1 6 6 TYR HE2 H 1 6.83 0.01 . 1 . . . . . . . . 5869 1 29 . 1 1 7 7 HYP HA H 1 4.45 0.01 . 1 . . . . . . . . 5869 1 30 . 1 1 7 7 HYP HB2 H 1 2.26 0.01 . 2 . . . . . . . . 5869 1 31 . 1 1 7 7 HYP HB3 H 1 2.08 0.01 . 2 . . . . . . . . 5869 1 32 . 1 1 7 7 HYP HG H 1 4.63 0.01 . 1 . . . . . . . . 5869 1 33 . 1 1 7 7 HYP HD22 H 1 3.80 0.01 . 1 . . . . . . . . 5869 1 34 . 1 1 7 7 HYP HD23 H 1 3.80 0.01 . 1 . . . . . . . . 5869 1 35 . 1 1 8 8 ASN H H 1 8.76 0.01 . 1 . . . . . . . . 5869 1 36 . 1 1 8 8 ASN HA H 1 4.65 0.01 . 1 . . . . . . . . 5869 1 37 . 1 1 8 8 ASN HB2 H 1 2.89 0.01 . 1 . . . . . . . . 5869 1 38 . 1 1 8 8 ASN HB3 H 1 2.89 0.01 . 1 . . . . . . . . 5869 1 39 . 1 1 8 8 ASN HD21 H 1 7.72 0.01 . 2 . . . . . . . . 5869 1 40 . 1 1 8 8 ASN HD22 H 1 6.99 0.01 . 2 . . . . . . . . 5869 1 41 . 1 1 9 9 ALA H H 1 8.69 0.01 . 1 . . . . . . . . 5869 1 42 . 1 1 9 9 ALA HA H 1 4.12 0.01 . 1 . . . . . . . . 5869 1 43 . 1 1 9 9 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 5869 1 44 . 1 1 9 9 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 5869 1 45 . 1 1 9 9 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 5869 1 46 . 1 1 10 10 ALA H H 1 8.03 0.01 . 1 . . . . . . . . 5869 1 47 . 1 1 10 10 ALA HA H 1 4.24 0.01 . 1 . . . . . . . . 5869 1 48 . 1 1 10 10 ALA HB1 H 1 1.36 0.01 . 1 . . . . . . . . 5869 1 49 . 1 1 10 10 ALA HB2 H 1 1.36 0.01 . 1 . . . . . . . . 5869 1 50 . 1 1 10 10 ALA HB3 H 1 1.36 0.01 . 1 . . . . . . . . 5869 1 51 . 1 1 11 11 CYS H H 1 7.68 0.01 . 1 . . . . . . . . 5869 1 52 . 1 1 11 11 CYS HA H 1 4.46 0.01 . 1 . . . . . . . . 5869 1 53 . 1 1 11 11 CYS HB2 H 1 3.01 0.01 . 2 . . . . . . . . 5869 1 54 . 1 1 11 11 CYS HB3 H 1 2.96 0.01 . 2 . . . . . . . . 5869 1 55 . 1 1 12 12 HIS H H 1 8.83 0.01 . 1 . . . . . . . . 5869 1 56 . 1 1 12 12 HIS HA H 1 5.24 0.01 . 1 . . . . . . . . 5869 1 57 . 1 1 12 12 HIS HB2 H 1 3.31 0.01 . 2 . . . . . . . . 5869 1 58 . 1 1 12 12 HIS HB3 H 1 3.17 0.01 . 2 . . . . . . . . 5869 1 59 . 1 1 12 12 HIS HD2 H 1 7.29 0.01 . 1 . . . . . . . . 5869 1 60 . 1 1 12 12 HIS HE1 H 1 8.60 0.01 . 1 . . . . . . . . 5869 1 61 . 1 1 13 13 HYP HA H 1 4.59 0.01 . 1 . . . . . . . . 5869 1 62 . 1 1 13 13 HYP HB2 H 1 2.40 0.01 . 2 . . . . . . . . 5869 1 63 . 1 1 13 13 HYP HB3 H 1 2.19 0.01 . 2 . . . . . . . . 5869 1 64 . 1 1 13 13 HYP HG H 1 4.73 0.01 . 1 . . . . . . . . 5869 1 65 . 1 1 13 13 HYP HD22 H 1 4.25 0.01 . 2 . . . . . . . . 5869 1 66 . 1 1 13 13 HYP HD23 H 1 4.10 0.01 . 2 . . . . . . . . 5869 1 67 . 1 1 14 14 CYS H H 1 8.92 0.01 . 1 . . . . . . . . 5869 1 68 . 1 1 14 14 CYS HA H 1 5.09 0.01 . 1 . . . . . . . . 5869 1 69 . 1 1 14 14 CYS HB2 H 1 3.42 0.01 . 2 . . . . . . . . 5869 1 70 . 1 1 14 14 CYS HB3 H 1 2.81 0.01 . 2 . . . . . . . . 5869 1 71 . 1 1 15 15 GLY H H 1 8.28 0.01 . 1 . . . . . . . . 5869 1 72 . 1 1 15 15 GLY HA2 H 1 4.27 0.01 . 2 . . . . . . . . 5869 1 73 . 1 1 15 15 GLY HA3 H 1 3.73 0.01 . 2 . . . . . . . . 5869 1 74 . 1 1 16 16 CYS H H 1 7.74 0.01 . 1 . . . . . . . . 5869 1 75 . 1 1 16 16 CYS HA H 1 4.73 0.01 . 1 . . . . . . . . 5869 1 76 . 1 1 16 16 CYS HB2 H 1 3.54 0.01 . 2 . . . . . . . . 5869 1 77 . 1 1 16 16 CYS HB3 H 1 2.88 0.01 . 2 . . . . . . . . 5869 1 78 . 1 1 17 17 LYS H H 1 8.63 0.01 . 1 . . . . . . . . 5869 1 79 . 1 1 17 17 LYS HA H 1 4.21 0.01 . 1 . . . . . . . . 5869 1 80 . 1 1 17 17 LYS HB2 H 1 1.88 0.01 . 1 . . . . . . . . 5869 1 81 . 1 1 17 17 LYS HB3 H 1 1.83 0.01 . 1 . . . . . . . . 5869 1 82 . 1 1 17 17 LYS HG2 H 1 1.53 0.01 . 2 . . . . . . . . 5869 1 83 . 1 1 17 17 LYS HG3 H 1 1.43 0.01 . 2 . . . . . . . . 5869 1 84 . 1 1 17 17 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 5869 1 85 . 1 1 17 17 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . 5869 1 86 . 1 1 17 17 LYS HE2 H 1 2.98 0.01 . 1 . . . . . . . . 5869 1 87 . 1 1 17 17 LYS HE3 H 1 2.98 0.01 . 1 . . . . . . . . 5869 1 88 . 1 1 17 17 LYS HZ1 H 1 7.55 0.01 . 1 . . . . . . . . 5869 1 89 . 1 1 17 17 LYS HZ2 H 1 7.55 0.01 . 1 . . . . . . . . 5869 1 90 . 1 1 17 17 LYS HZ3 H 1 7.55 0.01 . 1 . . . . . . . . 5869 1 91 . 1 1 18 18 VAL H H 1 7.85 0.01 . 1 . . . . . . . . 5869 1 92 . 1 1 18 18 VAL HA H 1 4.11 0.01 . 1 . . . . . . . . 5869 1 93 . 1 1 18 18 VAL HB H 1 1.94 0.01 . 1 . . . . . . . . 5869 1 94 . 1 1 18 18 VAL HG11 H 1 0.89 0.01 . 1 . . . . . . . . 5869 1 95 . 1 1 18 18 VAL HG12 H 1 0.89 0.01 . 1 . . . . . . . . 5869 1 96 . 1 1 18 18 VAL HG13 H 1 0.89 0.01 . 1 . . . . . . . . 5869 1 97 . 1 1 18 18 VAL HG21 H 1 0.89 0.01 . 1 . . . . . . . . 5869 1 98 . 1 1 18 18 VAL HG22 H 1 0.89 0.01 . 1 . . . . . . . . 5869 1 99 . 1 1 18 18 VAL HG23 H 1 0.89 0.01 . 1 . . . . . . . . 5869 1 100 . 1 1 19 19 GLY H H 1 8.75 0.01 . 1 . . . . . . . . 5869 1 101 . 1 1 19 19 GLY HA2 H 1 3.94 0.01 . 2 . . . . . . . . 5869 1 102 . 1 1 19 19 GLY HA3 H 1 3.65 0.01 . 2 . . . . . . . . 5869 1 103 . 1 1 20 20 ARG H H 1 7.87 0.01 . 1 . . . . . . . . 5869 1 104 . 1 1 20 20 ARG HA H 1 4.26 0.01 . 1 . . . . . . . . 5869 1 105 . 1 1 20 20 ARG HB2 H 1 1.82 0.01 . 2 . . . . . . . . 5869 1 106 . 1 1 20 20 ARG HB3 H 1 1.65 0.01 . 2 . . . . . . . . 5869 1 107 . 1 1 20 20 ARG HG2 H 1 1.57 0.01 . 2 . . . . . . . . 5869 1 108 . 1 1 20 20 ARG HG3 H 1 1.48 0.01 . 2 . . . . . . . . 5869 1 109 . 1 1 20 20 ARG HD2 H 1 3.22 0.01 . 2 . . . . . . . . 5869 1 110 . 1 1 20 20 ARG HD3 H 1 3.13 0.01 . 2 . . . . . . . . 5869 1 111 . 1 1 20 20 ARG HE H 1 7.57 0.01 . 1 . . . . . . . . 5869 1 112 . 1 1 21 21 HYP HA H 1 4.72 0.01 . 1 . . . . . . . . 5869 1 113 . 1 1 21 21 HYP HB2 H 1 2.12 0.01 . 2 . . . . . . . . 5869 1 114 . 1 1 21 21 HYP HB3 H 1 1.17 0.01 . 2 . . . . . . . . 5869 1 115 . 1 1 21 21 HYP HG H 1 4.37 0.01 . 1 . . . . . . . . 5869 1 116 . 1 1 21 21 HYP HD22 H 1 3.95 0.01 . 2 . . . . . . . . 5869 1 117 . 1 1 21 21 HYP HD23 H 1 3.75 0.01 . 2 . . . . . . . . 5869 1 118 . 1 1 22 22 HYP HA H 1 4.47 0.01 . 1 . . . . . . . . 5869 1 119 . 1 1 22 22 HYP HB2 H 1 2.37 0.01 . 2 . . . . . . . . 5869 1 120 . 1 1 22 22 HYP HB3 H 1 2.16 0.01 . 2 . . . . . . . . 5869 1 121 . 1 1 22 22 HYP HG H 1 4.64 0.01 . 1 . . . . . . . . 5869 1 122 . 1 1 22 22 HYP HD22 H 1 4.02 0.01 . 2 . . . . . . . . 5869 1 123 . 1 1 22 22 HYP HD23 H 1 3.87 0.01 . 2 . . . . . . . . 5869 1 124 . 1 1 23 23 TYR H H 1 7.54 0.01 . 1 . . . . . . . . 5869 1 125 . 1 1 23 23 TYR HA H 1 4.37 0.01 . 1 . . . . . . . . 5869 1 126 . 1 1 23 23 TYR HB2 H 1 3.30 0.01 . 2 . . . . . . . . 5869 1 127 . 1 1 23 23 TYR HB3 H 1 2.94 0.01 . 2 . . . . . . . . 5869 1 128 . 1 1 23 23 TYR HD1 H 1 7.03 0.01 . 1 . . . . . . . . 5869 1 129 . 1 1 23 23 TYR HD2 H 1 7.03 0.01 . 1 . . . . . . . . 5869 1 130 . 1 1 23 23 TYR HE1 H 1 6.80 0.01 . 1 . . . . . . . . 5869 1 131 . 1 1 23 23 TYR HE2 H 1 6.80 0.01 . 1 . . . . . . . . 5869 1 132 . 1 1 24 24 CYS H H 1 7.42 0.01 . 1 . . . . . . . . 5869 1 133 . 1 1 24 24 CYS HA H 1 4.26 0.01 . 1 . . . . . . . . 5869 1 134 . 1 1 24 24 CYS HB2 H 1 2.96 0.01 . 2 . . . . . . . . 5869 1 135 . 1 1 24 24 CYS HB3 H 1 2.68 0.01 . 2 . . . . . . . . 5869 1 136 . 1 1 25 25 ASP H H 1 7.82 0.01 . 1 . . . . . . . . 5869 1 137 . 1 1 25 25 ASP HA H 1 4.64 0.01 . 1 . . . . . . . . 5869 1 138 . 1 1 25 25 ASP HB2 H 1 2.86 0.01 . 2 . . . . . . . . 5869 1 139 . 1 1 25 25 ASP HB3 H 1 2.66 0.01 . 2 . . . . . . . . 5869 1 140 . 1 1 26 26 ARG H H 1 7.86 0.01 . 1 . . . . . . . . 5869 1 141 . 1 1 26 26 ARG HA H 1 4.58 0.01 . 1 . . . . . . . . 5869 1 142 . 1 1 26 26 ARG HB2 H 1 1.83 0.01 . 2 . . . . . . . . 5869 1 143 . 1 1 26 26 ARG HB3 H 1 1.77 0.01 . 2 . . . . . . . . 5869 1 144 . 1 1 26 26 ARG HG2 H 1 1.68 0.01 . 1 . . . . . . . . 5869 1 145 . 1 1 26 26 ARG HG3 H 1 1.68 0.01 . 1 . . . . . . . . 5869 1 146 . 1 1 26 26 ARG HD2 H 1 3.20 0.01 . 1 . . . . . . . . 5869 1 147 . 1 1 26 26 ARG HD3 H 1 3.20 0.01 . 1 . . . . . . . . 5869 1 148 . 1 1 26 26 ARG HE H 1 7.23 0.01 . 1 . . . . . . . . 5869 1 149 . 1 1 27 27 HYP HA H 1 4.46 0.01 . 1 . . . . . . . . 5869 1 150 . 1 1 27 27 HYP HB2 H 1 2.37 0.01 . 2 . . . . . . . . 5869 1 151 . 1 1 27 27 HYP HB3 H 1 2.05 0.01 . 2 . . . . . . . . 5869 1 152 . 1 1 27 27 HYP HG H 1 4.61 0.01 . 1 . . . . . . . . 5869 1 153 . 1 1 27 27 HYP HD22 H 1 3.85 0.01 . 2 . . . . . . . . 5869 1 154 . 1 1 27 27 HYP HD23 H 1 3.78 0.01 . 2 . . . . . . . . 5869 1 155 . 1 1 28 28 SER H H 1 8.74 0.01 . 1 . . . . . . . . 5869 1 156 . 1 1 28 28 SER HA H 1 4.39 0.01 . 1 . . . . . . . . 5869 1 157 . 1 1 28 28 SER HB2 H 1 3.89 0.01 . 1 . . . . . . . . 5869 1 158 . 1 1 28 28 SER HB3 H 1 3.89 0.01 . 1 . . . . . . . . 5869 1 159 . 1 1 29 29 GLY H H 1 8.56 0.01 . 1 . . . . . . . . 5869 1 160 . 1 1 29 29 GLY HA2 H 1 3.98 0.01 . 1 . . . . . . . . 5869 1 161 . 1 1 29 29 GLY HA3 H 1 3.98 0.01 . 1 . . . . . . . . 5869 1 162 . 1 1 30 30 GLY H H 1 8.34 0.01 . 1 . . . . . . . . 5869 1 163 . 1 1 30 30 GLY HA2 H 1 3.89 0.01 . 1 . . . . . . . . 5869 1 164 . 1 1 30 30 GLY HA3 H 1 3.89 0.01 . 1 . . . . . . . . 5869 1 stop_ save_