################################### # 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 5112 _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 . 5112 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 H H 1 8.04 0.1 . 1 . . . . . . . . 5112 1 2 . 1 1 1 1 GLY HA2 H 1 3.94 0.1 . 2 . . . . . . . . 5112 1 3 . 1 1 1 1 GLY HA3 H 1 3.83 0.1 . 2 . . . . . . . . 5112 1 4 . 1 1 2 2 HYP HA H 1 4.73 0.1 . 1 . . . . . . . . 5112 1 5 . 1 1 2 2 HYP HB2 H 1 2.11 0.1 . 1 . . . . . . . . 5112 1 6 . 1 1 2 2 HYP HB3 H 1 1.51 0.1 . 1 . . . . . . . . 5112 1 7 . 1 1 2 2 HYP HG H 1 4.08 0.1 . 1 . . . . . . . . 5112 1 8 . 1 1 2 2 HYP HD22 H 1 3.39 0.1 . 2 . . . . . . . . 5112 1 9 . 1 1 2 2 HYP HD23 H 1 3.19 0.1 . 2 . . . . . . . . 5112 1 10 . 1 1 3 3 HYP HA H 1 4.62 0.1 . 1 . . . . . . . . 5112 1 11 . 1 1 3 3 HYP HB2 H 1 2.37 0.1 . 1 . . . . . . . . 5112 1 12 . 1 1 3 3 HYP HB3 H 1 2.04 0.1 . 1 . . . . . . . . 5112 1 13 . 1 1 3 3 HYP HG H 1 4.58 0.1 . 1 . . . . . . . . 5112 1 14 . 1 1 3 3 HYP HD22 H 1 3.83 0.1 . 2 . . . . . . . . 5112 1 15 . 1 1 3 3 HYP HD23 H 1 3.62 0.1 . 2 . . . . . . . . 5112 1 16 . 1 1 4 4 CYS H H 1 8.72 0.1 . 1 . . . . . . . . 5112 1 17 . 1 1 4 4 CYS HA H 1 4.75 0.1 . 1 . . . . . . . . 5112 1 18 . 1 1 4 4 CYS HB2 H 1 3.07 0.1 . 1 . . . . . . . . 5112 1 19 . 1 1 4 4 CYS HB3 H 1 2.85 0.1 . 1 . . . . . . . . 5112 1 20 . 1 1 5 5 CYS H H 1 7.94 0.1 . 1 . . . . . . . . 5112 1 21 . 1 1 5 5 CYS HA H 1 5.35 0.1 . 1 . . . . . . . . 5112 1 22 . 1 1 5 5 CYS HB2 H 1 2.82 0.1 . 1 . . . . . . . . 5112 1 23 . 1 1 5 5 CYS HB3 H 1 3.01 0.1 . 1 . . . . . . . . 5112 1 24 . 1 1 6 6 LEU H H 1 8.25 0.1 . 1 . . . . . . . . 5112 1 25 . 1 1 6 6 LEU HA H 1 4.26 0.1 . 1 . . . . . . . . 5112 1 26 . 1 1 6 6 LEU HB2 H 1 1.41 0.1 . 2 . . . . . . . . 5112 1 27 . 1 1 6 6 LEU HB3 H 1 1.17 0.1 . 2 . . . . . . . . 5112 1 28 . 1 1 6 6 LEU HG H 1 1.00 0.1 . 1 . . . . . . . . 5112 1 29 . 1 1 6 6 LEU HD11 H 1 0.77 0.1 . 2 . . . . . . . . 5112 1 30 . 1 1 6 6 LEU HD12 H 1 0.77 0.1 . 2 . . . . . . . . 5112 1 31 . 1 1 6 6 LEU HD13 H 1 0.77 0.1 . 2 . . . . . . . . 5112 1 32 . 1 1 6 6 LEU HD21 H 1 0.67 0.1 . 2 . . . . . . . . 5112 1 33 . 1 1 6 6 LEU HD22 H 1 0.67 0.1 . 2 . . . . . . . . 5112 1 34 . 1 1 6 6 LEU HD23 H 1 0.67 0.1 . 2 . . . . . . . . 5112 1 35 . 1 1 7 7 TYR H H 1 9.28 0.1 . 1 . . . . . . . . 5112 1 36 . 1 1 7 7 TYR HA H 1 4.34 0.1 . 1 . . . . . . . . 5112 1 37 . 1 1 7 7 TYR HB2 H 1 3.04 0.1 . 1 . . . . . . . . 5112 1 38 . 1 1 7 7 TYR HB3 H 1 3.28 0.1 . 1 . . . . . . . . 5112 1 39 . 1 1 7 7 TYR HD1 H 1 7.07 0.1 . 1 . . . . . . . . 5112 1 40 . 1 1 7 7 TYR HD2 H 1 7.07 0.1 . 1 . . . . . . . . 5112 1 41 . 1 1 7 7 TYR HE1 H 1 6.82 0.1 . 1 . . . . . . . . 5112 1 42 . 1 1 7 7 TYR HE2 H 1 6.82 0.1 . 1 . . . . . . . . 5112 1 43 . 1 1 8 8 GLY H H 1 8.63 0.1 . 1 . . . . . . . . 5112 1 44 . 1 1 8 8 GLY HA2 H 1 3.65 0.1 . 1 . . . . . . . . 5112 1 45 . 1 1 8 8 GLY HA3 H 1 4.23 0.1 . 1 . . . . . . . . 5112 1 46 . 1 1 9 9 SER H H 1 7.80 0.1 . 1 . . . . . . . . 5112 1 47 . 1 1 9 9 SER HA H 1 4.72 0.1 . 1 . . . . . . . . 5112 1 48 . 1 1 9 9 SER HB2 H 1 3.87 0.1 . 2 . . . . . . . . 5112 1 49 . 1 1 9 9 SER HB3 H 1 3.80 0.1 . 2 . . . . . . . . 5112 1 50 . 1 1 10 10 CYS H H 1 8.71 0.1 . 1 . . . . . . . . 5112 1 51 . 1 1 10 10 CYS HA H 1 4.74 0.1 . 1 . . . . . . . . 5112 1 52 . 1 1 10 10 CYS HB2 H 1 3.06 0.1 . 2 . . . . . . . . 5112 1 53 . 1 1 10 10 CYS HB3 H 1 2.97 0.1 . 2 . . . . . . . . 5112 1 54 . 1 1 11 11 ARG H H 1 8.81 0.1 . 1 . . . . . . . . 5112 1 55 . 1 1 11 11 ARG HA H 1 4.62 0.1 . 1 . . . . . . . . 5112 1 56 . 1 1 11 11 ARG HB2 H 1 1.46 0.1 . 1 . . . . . . . . 5112 1 57 . 1 1 11 11 ARG HB3 H 1 1.75 0.1 . 1 . . . . . . . . 5112 1 58 . 1 1 11 11 ARG HG2 H 1 1.59 0.1 . 1 . . . . . . . . 5112 1 59 . 1 1 11 11 ARG HG3 H 1 1.59 0.1 . 1 . . . . . . . . 5112 1 60 . 1 1 11 11 ARG HD2 H 1 3.14 0.1 . 1 . . . . . . . . 5112 1 61 . 1 1 11 11 ARG HD3 H 1 3.14 0.1 . 1 . . . . . . . . 5112 1 62 . 1 1 11 11 ARG HE H 1 7.00 0.1 . 1 . . . . . . . . 5112 1 63 . 1 1 12 12 HYP HA H 1 4.61 0.1 . 1 . . . . . . . . 5112 1 64 . 1 1 12 12 HYP HB2 H 1 1.93 0.1 . 1 . . . . . . . . 5112 1 65 . 1 1 12 12 HYP HB3 H 1 2.39 0.1 . 1 . . . . . . . . 5112 1 66 . 1 1 12 12 HYP HG H 1 4.38 0.1 . 1 . . . . . . . . 5112 1 67 . 1 1 12 12 HYP HD22 H 1 3.55 0.1 . 2 . . . . . . . . 5112 1 68 . 1 1 12 12 HYP HD23 H 1 3.55 0.1 . 2 . . . . . . . . 5112 1 69 . 1 1 13 13 PHE H H 1 7.86 0.1 . 1 . . . . . . . . 5112 1 70 . 1 1 13 13 PHE HA H 1 4.81 0.1 . 1 . . . . . . . . 5112 1 71 . 1 1 13 13 PHE HB2 H 1 2.88 0.1 . 1 . . . . . . . . 5112 1 72 . 1 1 13 13 PHE HB3 H 1 3.10 0.1 . 1 . . . . . . . . 5112 1 73 . 1 1 13 13 PHE HD1 H 1 7.23 0.1 . 1 . . . . . . . . 5112 1 74 . 1 1 13 13 PHE HD2 H 1 7.23 0.1 . 1 . . . . . . . . 5112 1 75 . 1 1 13 13 PHE HE1 H 1 7.30 0.1 . 1 . . . . . . . . 5112 1 76 . 1 1 13 13 PHE HE2 H 1 7.30 0.1 . 1 . . . . . . . . 5112 1 77 . 1 1 13 13 PHE HZ H 1 7.30 0.1 . 1 . . . . . . . . 5112 1 78 . 1 1 14 14 HYP HA H 1 4.56 0.1 . 1 . . . . . . . . 5112 1 79 . 1 1 14 14 HYP HB2 H 1 2.03 0.1 . 1 . . . . . . . . 5112 1 80 . 1 1 14 14 HYP HB3 H 1 2.32 0.1 . 1 . . . . . . . . 5112 1 81 . 1 1 14 14 HYP HG H 1 4.60 0.1 . 1 . . . . . . . . 5112 1 82 . 1 1 14 14 HYP HD22 H 1 3.84 0.1 . 1 . . . . . . . . 5112 1 83 . 1 1 14 14 HYP HD23 H 1 3.48 0.1 . 1 . . . . . . . . 5112 1 84 . 1 1 15 15 GLY H H 1 8.87 0.1 . 1 . . . . . . . . 5112 1 85 . 1 1 15 15 GLY HA2 H 1 3.84 0.1 . 1 . . . . . . . . 5112 1 86 . 1 1 15 15 GLY HA3 H 1 4.26 0.1 . 1 . . . . . . . . 5112 1 87 . 1 1 16 16 CYS H H 1 8.14 0.1 . 1 . . . . . . . . 5112 1 88 . 1 1 16 16 CYS HA H 1 4.95 0.1 . 1 . . . . . . . . 5112 1 89 . 1 1 16 16 CYS HB2 H 1 3.42 0.1 . 1 . . . . . . . . 5112 1 90 . 1 1 16 16 CYS HB3 H 1 3.08 0.1 . 1 . . . . . . . . 5112 1 91 . 1 1 17 17 TYR H H 1 7.89 0.1 . 1 . . . . . . . . 5112 1 92 . 1 1 17 17 TYR HA H 1 4.23 0.1 . 1 . . . . . . . . 5112 1 93 . 1 1 17 17 TYR HB2 H 1 3.07 0.1 . 2 . . . . . . . . 5112 1 94 . 1 1 17 17 TYR HB3 H 1 3.01 0.1 . 2 . . . . . . . . 5112 1 95 . 1 1 17 17 TYR HD1 H 1 7.10 0.1 . 1 . . . . . . . . 5112 1 96 . 1 1 17 17 TYR HD2 H 1 7.10 0.1 . 1 . . . . . . . . 5112 1 97 . 1 1 17 17 TYR HE1 H 1 6.81 0.1 . 1 . . . . . . . . 5112 1 98 . 1 1 17 17 TYR HE2 H 1 6.81 0.1 . 1 . . . . . . . . 5112 1 99 . 1 1 18 18 ASN H H 1 7.86 0.1 . 1 . . . . . . . . 5112 1 100 . 1 1 18 18 ASN HA H 1 4.66 0.1 . 1 . . . . . . . . 5112 1 101 . 1 1 18 18 ASN HB2 H 1 2.70 0.1 . 1 . . . . . . . . 5112 1 102 . 1 1 18 18 ASN HB3 H 1 2.46 0.1 . 1 . . . . . . . . 5112 1 103 . 1 1 18 18 ASN HD21 H 1 7.58 0.1 . 2 . . . . . . . . 5112 1 104 . 1 1 18 18 ASN HD22 H 1 6.88 0.1 . 2 . . . . . . . . 5112 1 105 . 1 1 19 19 ALA H H 1 7.74 0.1 . 1 . . . . . . . . 5112 1 106 . 1 1 19 19 ALA HA H 1 4.22 0.1 . 1 . . . . . . . . 5112 1 107 . 1 1 19 19 ALA HB1 H 1 1.50 0.1 . 1 . . . . . . . . 5112 1 108 . 1 1 19 19 ALA HB2 H 1 1.50 0.1 . 1 . . . . . . . . 5112 1 109 . 1 1 19 19 ALA HB3 H 1 1.50 0.1 . 1 . . . . . . . . 5112 1 110 . 1 1 20 20 LEU H H 1 8.92 0.1 . 1 . . . . . . . . 5112 1 111 . 1 1 20 20 LEU HA H 1 3.92 0.1 . 1 . . . . . . . . 5112 1 112 . 1 1 20 20 LEU HB2 H 1 1.71 0.1 . 2 . . . . . . . . 5112 1 113 . 1 1 20 20 LEU HB3 H 1 1.63 0.1 . 2 . . . . . . . . 5112 1 114 . 1 1 20 20 LEU HG H 1 1.68 0.1 . 1 . . . . . . . . 5112 1 115 . 1 1 20 20 LEU HD11 H 1 0.92 0.1 . 2 . . . . . . . . 5112 1 116 . 1 1 20 20 LEU HD12 H 1 0.92 0.1 . 2 . . . . . . . . 5112 1 117 . 1 1 20 20 LEU HD13 H 1 0.92 0.1 . 2 . . . . . . . . 5112 1 118 . 1 1 20 20 LEU HD21 H 1 0.88 0.1 . 2 . . . . . . . . 5112 1 119 . 1 1 20 20 LEU HD22 H 1 0.88 0.1 . 2 . . . . . . . . 5112 1 120 . 1 1 20 20 LEU HD23 H 1 0.88 0.1 . 2 . . . . . . . . 5112 1 121 . 1 1 21 21 CYS H H 1 7.58 0.1 . 1 . . . . . . . . 5112 1 122 . 1 1 21 21 CYS HA H 1 4.57 0.1 . 1 . . . . . . . . 5112 1 123 . 1 1 21 21 CYS HB2 H 1 3.37 0.1 . 1 . . . . . . . . 5112 1 124 . 1 1 21 21 CYS HB3 H 1 3.09 0.1 . 1 . . . . . . . . 5112 1 125 . 1 1 22 22 CYS H H 1 7.72 0.1 . 1 . . . . . . . . 5112 1 126 . 1 1 22 22 CYS HA H 1 4.73 0.1 . 1 . . . . . . . . 5112 1 127 . 1 1 22 22 CYS HB2 H 1 3.20 0.1 . 1 . . . . . . . . 5112 1 128 . 1 1 22 22 CYS HB3 H 1 3.20 0.1 . 1 . . . . . . . . 5112 1 129 . 1 1 23 23 ARG H H 1 7.67 0.1 . 1 . . . . . . . . 5112 1 130 . 1 1 23 23 ARG HA H 1 4.29 0.1 . 1 . . . . . . . . 5112 1 131 . 1 1 23 23 ARG HB2 H 1 1.84 0.1 . 2 . . . . . . . . 5112 1 132 . 1 1 23 23 ARG HB3 H 1 1.77 0.1 . 2 . . . . . . . . 5112 1 133 . 1 1 23 23 ARG HG2 H 1 1.66 0.1 . 1 . . . . . . . . 5112 1 134 . 1 1 23 23 ARG HG3 H 1 1.66 0.1 . 1 . . . . . . . . 5112 1 135 . 1 1 23 23 ARG HD2 H 1 3.12 0.1 . 1 . . . . . . . . 5112 1 136 . 1 1 23 23 ARG HD3 H 1 3.12 0.1 . 1 . . . . . . . . 5112 1 137 . 1 1 23 23 ARG HE H 1 6.99 0.1 . 1 . . . . . . . . 5112 1 138 . 1 1 24 24 LYS H H 1 8.37 0.1 . 1 . . . . . . . . 5112 1 139 . 1 1 24 24 LYS HA H 1 4.28 0.1 . 1 . . . . . . . . 5112 1 140 . 1 1 24 24 LYS HB2 H 1 1.86 0.1 . 2 . . . . . . . . 5112 1 141 . 1 1 24 24 LYS HB3 H 1 1.77 0.1 . 2 . . . . . . . . 5112 1 142 . 1 1 24 24 LYS HG2 H 1 1.45 0.1 . 1 . . . . . . . . 5112 1 143 . 1 1 24 24 LYS HG3 H 1 1.45 0.1 . 1 . . . . . . . . 5112 1 144 . 1 1 24 24 LYS HD2 H 1 1.66 0.1 . 1 . . . . . . . . 5112 1 145 . 1 1 24 24 LYS HD3 H 1 1.66 0.1 . 1 . . . . . . . . 5112 1 146 . 1 1 24 24 LYS HE2 H 1 2.98 0.1 . 1 . . . . . . . . 5112 1 147 . 1 1 24 24 LYS HE3 H 1 2.98 0.1 . 1 . . . . . . . . 5112 1 148 . 1 1 24 24 LYS HZ1 H 1 7.55 0.1 . 1 . . . . . . . . 5112 1 149 . 1 1 24 24 LYS HZ2 H 1 7.55 0.1 . 1 . . . . . . . . 5112 1 150 . 1 1 24 24 LYS HZ3 H 1 7.55 0.1 . 1 . . . . . . . . 5112 1 stop_ save_