################################### # 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 5673 _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_ref_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 $sample_1 . 5673 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 SER HA H 1 4.23 . . 1 . . . . . . . . 5673 1 2 . 1 1 1 1 SER HB2 H 1 4.06 . . 2 . . . . . . . . 5673 1 3 . 1 1 1 1 SER HB3 H 1 4.02 . . 2 . . . . . . . . 5673 1 4 . 1 1 2 2 GLN H H 1 8.81 . . 1 . . . . . . . . 5673 1 5 . 1 1 2 2 GLN HA H 1 4.47 . . 1 . . . . . . . . 5673 1 6 . 1 1 2 2 GLN HB2 H 1 2.18 . . 2 . . . . . . . . 5673 1 7 . 1 1 2 2 GLN HB3 H 1 2.07 . . 2 . . . . . . . . 5673 1 8 . 1 1 2 2 GLN HG2 H 1 2.43 . . 1 . . . . . . . . 5673 1 9 . 1 1 2 2 GLN HE21 H 1 7.51 . . 1 . . . . . . . . 5673 1 10 . 1 1 2 2 GLN HE22 H 1 6.84 . . 1 . . . . . . . . 5673 1 11 . 1 1 3 3 GLY H H 1 8.51 . . 1 . . . . . . . . 5673 1 12 . 1 1 3 3 GLY HA2 H 1 4.08 . . 2 . . . . . . . . 5673 1 13 . 1 1 4 4 THR H H 1 8.16 . . 1 . . . . . . . . 5673 1 14 . 1 1 4 4 THR HA H 1 4.40 . . 1 . . . . . . . . 5673 1 15 . 1 1 4 4 THR HB H 1 4.28 . . 1 . . . . . . . . 5673 1 16 . 1 1 4 4 THR HG21 H 1 1.25 . . 1 . . . . . . . . 5673 1 17 . 1 1 4 4 THR HG22 H 1 1.25 . . 1 . . . . . . . . 5673 1 18 . 1 1 4 4 THR HG23 H 1 1.25 . . 1 . . . . . . . . 5673 1 19 . 1 1 5 5 THR H H 1 8.28 . . 1 . . . . . . . . 5673 1 20 . 1 1 5 5 THR HA H 1 4.31 . . 1 . . . . . . . . 5673 1 21 . 1 1 5 5 THR HB H 1 4.26 . . 1 . . . . . . . . 5673 1 22 . 1 1 5 5 THR HG21 H 1 1.25 . . 1 . . . . . . . . 5673 1 23 . 1 1 5 5 THR HG22 H 1 1.25 . . 1 . . . . . . . . 5673 1 24 . 1 1 5 5 THR HG23 H 1 1.25 . . 1 . . . . . . . . 5673 1 25 . 1 1 6 6 SER H H 1 8.29 . . 1 . . . . . . . . 5673 1 26 . 1 1 6 6 SER HA H 1 4.48 . . 1 . . . . . . . . 5673 1 27 . 1 1 6 6 SER HB2 H 1 3.97 . . 2 . . . . . . . . 5673 1 28 . 1 1 6 6 SER HB3 H 1 3.88 . . 2 . . . . . . . . 5673 1 29 . 1 1 7 7 GLU H H 1 8.64 . . 1 . . . . . . . . 5673 1 30 . 1 1 7 7 GLU HA H 1 4.22 . . 1 . . . . . . . . 5673 1 31 . 1 1 7 7 GLU HB2 H 1 1.97 . . 2 . . . . . . . . 5673 1 32 . 1 1 7 7 GLU HG2 H 1 2.30 . . 2 . . . . . . . . 5673 1 33 . 1 1 8 8 TYR H H 1 7.98 . . 1 . . . . . . . . 5673 1 34 . 1 1 8 8 TYR HA H 1 4.58 . . 1 . . . . . . . . 5673 1 35 . 1 1 8 8 TYR HB2 H 1 3.21 . . 2 . . . . . . . . 5673 1 36 . 1 1 8 8 TYR HB3 H 1 2.98 . . 2 . . . . . . . . 5673 1 37 . 1 1 8 8 TYR HD1 H 1 7.10 . . 3 . . . . . . . . 5673 1 38 . 1 1 8 8 TYR HE1 H 1 6.83 . . 3 . . . . . . . . 5673 1 39 . 1 1 9 9 SER H H 1 7.96 . . 1 . . . . . . . . 5673 1 40 . 1 1 9 9 SER HA H 1 4.09 . . 1 . . . . . . . . 5673 1 41 . 1 1 9 9 SER HB2 H 1 3.99 . . 2 . . . . . . . . 5673 1 42 . 1 1 9 9 SER HB3 H 1 3.94 . . 2 . . . . . . . . 5673 1 43 . 1 1 10 10 LYS H H 1 7.80 . . 1 . . . . . . . . 5673 1 44 . 1 1 10 10 LYS HA H 1 4.09 . . 1 . . . . . . . . 5673 1 45 . 1 1 10 10 LYS HB2 H 1 1.72 . . 2 . . . . . . . . 5673 1 46 . 1 1 10 10 LYS HB3 H 1 1.63 . . 2 . . . . . . . . 5673 1 47 . 1 1 10 10 LYS HG2 H 1 1.13 . . 2 . . . . . . . . 5673 1 48 . 1 1 10 10 LYS HG3 H 1 0.98 . . 2 . . . . . . . . 5673 1 49 . 1 1 10 10 LYS HD2 H 1 1.55 . . 2 . . . . . . . . 5673 1 50 . 1 1 10 10 LYS HE2 H 1 2.85 . . 2 . . . . . . . . 5673 1 51 . 1 1 11 11 TYR H H 1 7.54 . . 1 . . . . . . . . 5673 1 52 . 1 1 11 11 TYR HA H 1 4.43 . . 1 . . . . . . . . 5673 1 53 . 1 1 11 11 TYR HB2 H 1 3.19 . . 2 . . . . . . . . 5673 1 54 . 1 1 11 11 TYR HB3 H 1 2.97 . . 2 . . . . . . . . 5673 1 55 . 1 1 11 11 TYR HD1 H 1 7.20 . . 3 . . . . . . . . 5673 1 56 . 1 1 11 11 TYR HE1 H 1 6.87 . . 3 . . . . . . . . 5673 1 57 . 1 1 12 12 LEU H H 1 7.68 . . 1 . . . . . . . . 5673 1 58 . 1 1 12 12 LEU HA H 1 4.27 . . 1 . . . . . . . . 5673 1 59 . 1 1 12 12 LEU HB2 H 1 1.81 . . 2 . . . . . . . . 5673 1 60 . 1 1 12 12 LEU HB3 H 1 1.68 . . 2 . . . . . . . . 5673 1 61 . 1 1 12 12 LEU HG H 1 1.93 . . 1 . . . . . . . . 5673 1 62 . 1 1 12 12 LEU HD11 H 1 0.98 . . 2 . . . . . . . . 5673 1 63 . 1 1 12 12 LEU HD12 H 1 0.98 . . 2 . . . . . . . . 5673 1 64 . 1 1 12 12 LEU HD13 H 1 0.98 . . 2 . . . . . . . . 5673 1 65 . 1 1 12 12 LEU HD21 H 1 0.92 . . 2 . . . . . . . . 5673 1 66 . 1 1 12 12 LEU HD22 H 1 0.92 . . 2 . . . . . . . . 5673 1 67 . 1 1 12 12 LEU HD23 H 1 0.92 . . 2 . . . . . . . . 5673 1 68 . 1 1 13 13 ASP H H 1 7.68 . . 1 . . . . . . . . 5673 1 69 . 1 1 13 13 ASP HA H 1 4.83 . . 1 . . . . . . . . 5673 1 70 . 1 1 13 13 ASP HB2 H 1 2.97 . . 2 . . . . . . . . 5673 1 71 . 1 1 13 13 ASP HB3 H 1 2.84 . . 2 . . . . . . . . 5673 1 72 . 1 1 14 14 SER H H 1 7.84 . . 1 . . . . . . . . 5673 1 73 . 1 1 14 14 SER HA H 1 4.43 . . 1 . . . . . . . . 5673 1 74 . 1 1 14 14 SER HB2 H 1 4.25 . . 2 . . . . . . . . 5673 1 75 . 1 1 14 14 SER HB3 H 1 4.07 . . 2 . . . . . . . . 5673 1 76 . 1 1 15 15 ARG H H 1 8.75 . . 1 . . . . . . . . 5673 1 77 . 1 1 15 15 ARG HA H 1 4.13 . . 1 . . . . . . . . 5673 1 78 . 1 1 15 15 ARG HB2 H 1 1.96 . . 2 . . . . . . . . 5673 1 79 . 1 1 15 15 ARG HG2 H 1 1.75 . . 2 . . . . . . . . 5673 1 80 . 1 1 15 15 ARG HD2 H 1 3.28 . . 2 . . . . . . . . 5673 1 81 . 1 1 15 15 ARG HE H 1 7.33 . . 1 . . . . . . . . 5673 1 82 . 1 1 16 16 ARG H H 1 8.35 . . 1 . . . . . . . . 5673 1 83 . 1 1 16 16 ARG HA H 1 4.19 . . 1 . . . . . . . . 5673 1 84 . 1 1 16 16 ARG HB2 H 1 1.95 . . 2 . . . . . . . . 5673 1 85 . 1 1 16 16 ARG HG2 H 1 1.84 . . 2 . . . . . . . . 5673 1 86 . 1 1 16 16 ARG HD2 H 1 3.27 . . 2 . . . . . . . . 5673 1 87 . 1 1 16 16 ARG HD3 H 1 3.21 . . 2 . . . . . . . . 5673 1 88 . 1 1 16 16 ARG HE H 1 7.68 . . 1 . . . . . . . . 5673 1 89 . 1 1 16 16 ARG HH11 H 1 6.99 . . 1 . . . . . . . . 5673 1 90 . 1 1 17 17 ALA H H 1 7.89 . . 1 . . . . . . . . 5673 1 91 . 1 1 17 17 ALA HA H 1 4.17 . . 1 . . . . . . . . 5673 1 92 . 1 1 17 17 ALA HB1 H 1 1.61 . . 1 . . . . . . . . 5673 1 93 . 1 1 17 17 ALA HB2 H 1 1.61 . . 1 . . . . . . . . 5673 1 94 . 1 1 17 17 ALA HB3 H 1 1.61 . . 1 . . . . . . . . 5673 1 95 . 1 1 18 18 GLN H H 1 8.25 . . 1 . . . . . . . . 5673 1 96 . 1 1 18 18 GLN HA H 1 4.03 . . 1 . . . . . . . . 5673 1 97 . 1 1 18 18 GLN HB2 H 1 2.25 . . 2 . . . . . . . . 5673 1 98 . 1 1 18 18 GLN HG2 H 1 2.56 . . 2 . . . . . . . . 5673 1 99 . 1 1 18 18 GLN HG3 H 1 2.47 . . 2 . . . . . . . . 5673 1 100 . 1 1 18 18 GLN HE21 H 1 7.42 . . 1 . . . . . . . . 5673 1 101 . 1 1 18 18 GLN HE22 H 1 6.76 . . 1 . . . . . . . . 5673 1 102 . 1 1 19 19 ASP H H 1 8.61 . . 1 . . . . . . . . 5673 1 103 . 1 1 19 19 ASP HA H 1 4.51 . . 1 . . . . . . . . 5673 1 104 . 1 1 19 19 ASP HB2 H 1 3.13 . . 2 . . . . . . . . 5673 1 105 . 1 1 19 19 ASP HB3 H 1 2.86 . . 2 . . . . . . . . 5673 1 106 . 1 1 20 20 PHE H H 1 8.20 . . 1 . . . . . . . . 5673 1 107 . 1 1 20 20 PHE HA H 1 4.49 . . 1 . . . . . . . . 5673 1 108 . 1 1 20 20 PHE HB2 H 1 3.40 . . 2 . . . . . . . . 5673 1 109 . 1 1 20 20 PHE HD1 H 1 7.23 . . 3 . . . . . . . . 5673 1 110 . 1 1 21 21 VAL H H 1 8.35 . . 1 . . . . . . . . 5673 1 111 . 1 1 21 21 VAL HA H 1 3.51 . . 1 . . . . . . . . 5673 1 112 . 1 1 21 21 VAL HB H 1 2.29 . . 1 . . . . . . . . 5673 1 113 . 1 1 21 21 VAL HG11 H 1 1.25 . . 2 . . . . . . . . 5673 1 114 . 1 1 21 21 VAL HG12 H 1 1.25 . . 2 . . . . . . . . 5673 1 115 . 1 1 21 21 VAL HG13 H 1 1.25 . . 2 . . . . . . . . 5673 1 116 . 1 1 21 21 VAL HG21 H 1 1.05 . . 2 . . . . . . . . 5673 1 117 . 1 1 21 21 VAL HG22 H 1 1.05 . . 2 . . . . . . . . 5673 1 118 . 1 1 21 21 VAL HG23 H 1 1.05 . . 2 . . . . . . . . 5673 1 119 . 1 1 22 22 GLN H H 1 8.26 . . 1 . . . . . . . . 5673 1 120 . 1 1 22 22 GLN HA H 1 4.02 . . 1 . . . . . . . . 5673 1 121 . 1 1 22 22 GLN HB2 H 1 2.25 . . 2 . . . . . . . . 5673 1 122 . 1 1 22 22 GLN HG2 H 1 2.59 . . 2 . . . . . . . . 5673 1 123 . 1 1 22 22 GLN HG3 H 1 2.47 . . 2 . . . . . . . . 5673 1 124 . 1 1 22 22 GLN HE21 H 1 7.43 . . 1 . . . . . . . . 5673 1 125 . 1 1 22 22 GLN HE22 H 1 6.83 . . 1 . . . . . . . . 5673 1 126 . 1 1 23 23 TRP H H 1 7.98 . . 1 . . . . . . . . 5673 1 127 . 1 1 23 23 TRP HA H 1 4.29 . . 1 . . . . . . . . 5673 1 128 . 1 1 23 23 TRP HB2 H 1 3.63 . . 2 . . . . . . . . 5673 1 129 . 1 1 23 23 TRP HB3 H 1 3.35 . . 2 . . . . . . . . 5673 1 130 . 1 1 23 23 TRP HD1 H 1 7.36 . . 1 . . . . . . . . 5673 1 131 . 1 1 23 23 TRP HE1 H 1 10.47 . . 1 . . . . . . . . 5673 1 132 . 1 1 23 23 TRP HE3 H 1 7.29 . . 1 . . . . . . . . 5673 1 133 . 1 1 23 23 TRP HZ2 H 1 7.49 . . 1 . . . . . . . . 5673 1 134 . 1 1 23 23 TRP HZ3 H 1 6.89 . . 1 . . . . . . . . 5673 1 135 . 1 1 23 23 TRP HH2 H 1 7.08 . . 1 . . . . . . . . 5673 1 136 . 1 1 24 24 LEU H H 1 8.30 . . 1 . . . . . . . . 5673 1 137 . 1 1 24 24 LEU HA H 1 3.34 . . 1 . . . . . . . . 5673 1 138 . 1 1 24 24 LEU HB2 H 1 1.61 . . 2 . . . . . . . . 5673 1 139 . 1 1 24 24 LEU HB3 H 1 1.46 . . 2 . . . . . . . . 5673 1 140 . 1 1 24 24 LEU HG H 1 1.57 . . 1 . . . . . . . . 5673 1 141 . 1 1 24 24 LEU HD11 H 1 0.77 . . 2 . . . . . . . . 5673 1 142 . 1 1 24 24 LEU HD12 H 1 0.77 . . 2 . . . . . . . . 5673 1 143 . 1 1 24 24 LEU HD13 H 1 0.77 . . 2 . . . . . . . . 5673 1 144 . 1 1 25 25 MET H H 1 8.06 . . 1 . . . . . . . . 5673 1 145 . 1 1 25 25 MET HA H 1 4.18 . . 1 . . . . . . . . 5673 1 146 . 1 1 25 25 MET HB2 H 1 2.11 . . 2 . . . . . . . . 5673 1 147 . 1 1 25 25 MET HG2 H 1 2.75 . . 2 . . . . . . . . 5673 1 148 . 1 1 25 25 MET HG3 H 1 2.55 . . 2 . . . . . . . . 5673 1 149 . 1 1 26 26 ASN H H 1 7.69 . . 1 . . . . . . . . 5673 1 150 . 1 1 26 26 ASN HA H 1 4.00 . . 1 . . . . . . . . 5673 1 151 . 1 1 26 26 ASN HB2 H 1 2.88 . . 2 . . . . . . . . 5673 1 152 . 1 1 26 26 ASN HB3 H 1 2.75 . . 2 . . . . . . . . 5673 1 153 . 1 1 26 26 ASN HD21 H 1 7.61 . . 1 . . . . . . . . 5673 1 154 . 1 1 26 26 ASN HD22 H 1 6.87 . . 1 . . . . . . . . 5673 1 155 . 1 1 27 27 THR H H 1 7.71 . . 1 . . . . . . . . 5673 1 156 . 1 1 27 27 THR HA H 1 3.99 . . 1 . . . . . . . . 5673 1 157 . 1 1 27 27 THR HB H 1 3.86 . . 1 . . . . . . . . 5673 1 158 . 1 1 27 27 THR HG21 H 1 0.99 . . 1 . . . . . . . . 5673 1 159 . 1 1 27 27 THR HG22 H 1 0.99 . . 1 . . . . . . . . 5673 1 160 . 1 1 27 27 THR HG23 H 1 0.99 . . 1 . . . . . . . . 5673 1 161 . 1 1 28 28 NH2 HT1 H 1 7.33 . . 1 . . . . . . . . 5673 1 162 . 1 1 28 28 NH2 HT2 H 1 6.96 . . 1 . . . . . . . . 5673 1 stop_ save_