################################### # 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 5369 _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 . 5369 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 GLU HA H 1 3.93 0.001 . 1 . . . . . . . . 5369 1 2 . 1 1 1 1 GLU HB2 H 1 2.09 0.001 . 1 . . . . . . . . 5369 1 3 . 1 1 1 1 GLU HB3 H 1 2.09 0.001 . 1 . . . . . . . . 5369 1 4 . 1 1 1 1 GLU HG2 H 1 2.35 0.000 . 2 . . . . . . . . 5369 1 5 . 1 1 2 2 VAL H H 1 8.87 0.002 . 1 . . . . . . . . 5369 1 6 . 1 1 2 2 VAL HA H 1 2.23 0.002 . 1 . . . . . . . . 5369 1 7 . 1 1 2 2 VAL HB H 1 1.72 0.001 . 1 . . . . . . . . 5369 1 8 . 1 1 2 2 VAL HG11 H 1 0.78 0.002 . 2 . . . . . . . . 5369 1 9 . 1 1 2 2 VAL HG12 H 1 0.78 0.002 . 2 . . . . . . . . 5369 1 10 . 1 1 2 2 VAL HG13 H 1 0.78 0.002 . 2 . . . . . . . . 5369 1 11 . 1 1 2 2 VAL HG21 H 1 0.89 0.002 . 2 . . . . . . . . 5369 1 12 . 1 1 2 2 VAL HG22 H 1 0.89 0.002 . 2 . . . . . . . . 5369 1 13 . 1 1 2 2 VAL HG23 H 1 0.89 0.002 . 2 . . . . . . . . 5369 1 14 . 1 1 3 3 ARG H H 1 8.30 0.001 . 1 . . . . . . . . 5369 1 15 . 1 1 3 3 ARG HA H 1 4.06 0.004 . 1 . . . . . . . . 5369 1 16 . 1 1 3 3 ARG HB2 H 1 1.86 0.000 . 2 . . . . . . . . 5369 1 17 . 1 1 3 3 ARG HB3 H 1 1.78 0.002 . 2 . . . . . . . . 5369 1 18 . 1 1 3 3 ARG HG2 H 1 1.58 0.003 . 1 . . . . . . . . 5369 1 19 . 1 1 3 3 ARG HG3 H 1 1.58 0.003 . 1 . . . . . . . . 5369 1 20 . 1 1 3 3 ARG HD2 H 1 3.16 0.001 . 1 . . . . . . . . 5369 1 21 . 1 1 3 3 ARG HD3 H 1 3.16 0.001 . 1 . . . . . . . . 5369 1 22 . 1 1 4 4 ALA H H 1 7.78 0.001 . 1 . . . . . . . . 5369 1 23 . 1 1 4 4 ALA HA H 1 4.51 0.000 . 1 . . . . . . . . 5369 1 24 . 1 1 4 4 ALA HB1 H 1 1.43 0.001 . 1 . . . . . . . . 5369 1 25 . 1 1 4 4 ALA HB2 H 1 1.43 0.001 . 1 . . . . . . . . 5369 1 26 . 1 1 4 4 ALA HB3 H 1 1.43 0.001 . 1 . . . . . . . . 5369 1 27 . 1 1 5 5 CYS H H 1 7.38 0.001 . 1 . . . . . . . . 5369 1 28 . 1 1 5 5 CYS HA H 1 4.04 0.002 . 1 . . . . . . . . 5369 1 29 . 1 1 5 5 CYS HB2 H 1 2.90 0.002 . 2 . . . . . . . . 5369 1 30 . 1 1 5 5 CYS HB3 H 1 2.82 0.003 . 2 . . . . . . . . 5369 1 31 . 1 1 6 6 SER H H 1 8.46 0.002 . 1 . . . . . . . . 5369 1 32 . 1 1 6 6 SER HA H 1 4.44 0.001 . 1 . . . . . . . . 5369 1 33 . 1 1 6 6 SER HB2 H 1 4.08 0.007 . 2 . . . . . . . . 5369 1 34 . 1 1 6 6 SER HB3 H 1 4.00 0.001 . 2 . . . . . . . . 5369 1 35 . 1 1 7 7 LEU H H 1 9.12 0.001 . 1 . . . . . . . . 5369 1 36 . 1 1 7 7 LEU HA H 1 4.74 0.001 . 1 . . . . . . . . 5369 1 37 . 1 1 7 7 LEU HB2 H 1 2.15 0.002 . 2 . . . . . . . . 5369 1 38 . 1 1 7 7 LEU HB3 H 1 1.20 0.004 . 2 . . . . . . . . 5369 1 39 . 1 1 7 7 LEU HG H 1 1.53 0.001 . 1 . . . . . . . . 5369 1 40 . 1 1 7 7 LEU HD11 H 1 0.76 0.003 . 2 . . . . . . . . 5369 1 41 . 1 1 7 7 LEU HD12 H 1 0.76 0.003 . 2 . . . . . . . . 5369 1 42 . 1 1 7 7 LEU HD13 H 1 0.76 0.003 . 2 . . . . . . . . 5369 1 43 . 1 1 7 7 LEU HD21 H 1 0.37 0.001 . 2 . . . . . . . . 5369 1 44 . 1 1 7 7 LEU HD22 H 1 0.37 0.001 . 2 . . . . . . . . 5369 1 45 . 1 1 7 7 LEU HD23 H 1 0.37 0.001 . 2 . . . . . . . . 5369 1 46 . 1 1 8 8 PRO HA H 1 4.11 0.001 . 1 . . . . . . . . 5369 1 47 . 1 1 8 8 PRO HB2 H 1 2.37 0.001 . 2 . . . . . . . . 5369 1 48 . 1 1 8 8 PRO HB3 H 1 2.01 0.000 . 2 . . . . . . . . 5369 1 49 . 1 1 8 8 PRO HG2 H 1 2.19 0.000 . 2 . . . . . . . . 5369 1 50 . 1 1 8 8 PRO HG3 H 1 2.07 0.000 . 2 . . . . . . . . 5369 1 51 . 1 1 8 8 PRO HD2 H 1 4.28 0.001 . 2 . . . . . . . . 5369 1 52 . 1 1 8 8 PRO HD3 H 1 3.95 0.003 . 2 . . . . . . . . 5369 1 53 . 1 1 9 9 HIS H H 1 6.77 0.001 . 1 . . . . . . . . 5369 1 54 . 1 1 9 9 HIS HA H 1 4.17 0.001 . 1 . . . . . . . . 5369 1 55 . 1 1 9 9 HIS HB2 H 1 3.47 0.003 . 2 . . . . . . . . 5369 1 56 . 1 1 9 9 HIS HB3 H 1 2.90 0.003 . 2 . . . . . . . . 5369 1 57 . 1 1 9 9 HIS HD2 H 1 7.05 0.001 . 1 . . . . . . . . 5369 1 58 . 1 1 9 9 HIS HE1 H 1 7.75 0.000 . 1 . . . . . . . . 5369 1 59 . 1 1 10 10 CYS HA H 1 4.39 0.002 . 1 . . . . . . . . 5369 1 60 . 1 1 10 10 CYS HB2 H 1 3.19 0.001 . 2 . . . . . . . . 5369 1 61 . 1 1 10 10 CYS HB3 H 1 3.08 0.000 . 2 . . . . . . . . 5369 1 62 . 1 1 11 11 ARG H H 1 8.08 0.001 . 1 . . . . . . . . 5369 1 63 . 1 1 11 11 ARG HA H 1 4.09 0.002 . 1 . . . . . . . . 5369 1 64 . 1 1 11 11 ARG HB2 H 1 1.94 0.001 . 2 . . . . . . . . 5369 1 65 . 1 1 11 11 ARG HB3 H 1 1.77 0.002 . 2 . . . . . . . . 5369 1 66 . 1 1 11 11 ARG HG2 H 1 1.60 0.001 . 1 . . . . . . . . 5369 1 67 . 1 1 11 11 ARG HG3 H 1 1.60 0.001 . 1 . . . . . . . . 5369 1 68 . 1 1 11 11 ARG HD2 H 1 3.31 0.002 . 2 . . . . . . . . 5369 1 69 . 1 1 11 11 ARG HD3 H 1 3.18 0.001 . 2 . . . . . . . . 5369 1 70 . 1 1 12 12 THR H H 1 8.02 0.001 . 1 . . . . . . . . 5369 1 71 . 1 1 12 12 THR HA H 1 4.02 0.002 . 1 . . . . . . . . 5369 1 72 . 1 1 12 12 THR HB H 1 4.18 0.002 . 1 . . . . . . . . 5369 1 73 . 1 1 12 12 THR HG21 H 1 1.26 0.001 . 1 . . . . . . . . 5369 1 74 . 1 1 12 12 THR HG22 H 1 1.26 0.001 . 1 . . . . . . . . 5369 1 75 . 1 1 12 12 THR HG23 H 1 1.26 0.001 . 1 . . . . . . . . 5369 1 76 . 1 1 13 13 MET H H 1 7.78 0.002 . 1 . . . . . . . . 5369 1 77 . 1 1 13 13 MET HA H 1 4.38 0.004 . 1 . . . . . . . . 5369 1 78 . 1 1 13 13 MET HB2 H 1 2.22 0.002 . 2 . . . . . . . . 5369 1 79 . 1 1 13 13 MET HB3 H 1 2.14 0.001 . 2 . . . . . . . . 5369 1 80 . 1 1 13 13 MET HG2 H 1 2.67 0.004 . 2 . . . . . . . . 5369 1 81 . 1 1 13 13 MET HG3 H 1 2.52 0.001 . 2 . . . . . . . . 5369 1 82 . 1 1 14 14 LYS H H 1 7.92 0.002 . 1 . . . . . . . . 5369 1 83 . 1 1 14 14 LYS HA H 1 3.68 0.001 . 1 . . . . . . . . 5369 1 84 . 1 1 14 14 LYS HB2 H 1 1.96 0.006 . 2 . . . . . . . . 5369 1 85 . 1 1 14 14 LYS HB3 H 1 1.92 0.001 . 2 . . . . . . . . 5369 1 86 . 1 1 14 14 LYS HG2 H 1 1.38 0.000 . 2 . . . . . . . . 5369 1 87 . 1 1 14 14 LYS HG3 H 1 1.32 0.001 . 2 . . . . . . . . 5369 1 88 . 1 1 14 14 LYS HD2 H 1 1.74 0.000 . 2 . . . . . . . . 5369 1 89 . 1 1 14 14 LYS HD3 H 1 1.60 0.000 . 2 . . . . . . . . 5369 1 90 . 1 1 14 14 LYS HE2 H 1 3.02 0.001 . 1 . . . . . . . . 5369 1 91 . 1 1 14 14 LYS HE3 H 1 3.02 0.001 . 1 . . . . . . . . 5369 1 92 . 1 1 15 15 ASN H H 1 8.76 0.001 . 1 . . . . . . . . 5369 1 93 . 1 1 15 15 ASN HA H 1 4.94 0.001 . 1 . . . . . . . . 5369 1 94 . 1 1 15 15 ASN HB2 H 1 3.04 0.002 . 2 . . . . . . . . 5369 1 95 . 1 1 15 15 ASN HB3 H 1 2.55 0.001 . 2 . . . . . . . . 5369 1 96 . 1 1 15 15 ASN HD21 H 1 7.83 0.001 . 2 . . . . . . . . 5369 1 97 . 1 1 15 15 ASN HD22 H 1 7.06 0.001 . 2 . . . . . . . . 5369 1 98 . 1 1 16 16 VAL H H 1 8.89 0.000 . 1 . . . . . . . . 5369 1 99 . 1 1 16 16 VAL HA H 1 3.58 0.005 . 1 . . . . . . . . 5369 1 100 . 1 1 16 16 VAL HB H 1 2.10 0.004 . 1 . . . . . . . . 5369 1 101 . 1 1 16 16 VAL HG11 H 1 1.06 0.002 . 2 . . . . . . . . 5369 1 102 . 1 1 16 16 VAL HG12 H 1 1.06 0.002 . 2 . . . . . . . . 5369 1 103 . 1 1 16 16 VAL HG13 H 1 1.06 0.002 . 2 . . . . . . . . 5369 1 104 . 1 1 16 16 VAL HG21 H 1 1.14 0.003 . 2 . . . . . . . . 5369 1 105 . 1 1 16 16 VAL HG22 H 1 1.14 0.003 . 2 . . . . . . . . 5369 1 106 . 1 1 16 16 VAL HG23 H 1 1.14 0.003 . 2 . . . . . . . . 5369 1 107 . 1 1 17 17 LEU H H 1 8.10 0.001 . 1 . . . . . . . . 5369 1 108 . 1 1 17 17 LEU HA H 1 4.12 0.003 . 1 . . . . . . . . 5369 1 109 . 1 1 17 17 LEU HB2 H 1 1.85 0.000 . 2 . . . . . . . . 5369 1 110 . 1 1 17 17 LEU HB3 H 1 1.60 0.001 . 2 . . . . . . . . 5369 1 111 . 1 1 17 17 LEU HG H 1 1.71 0.001 . 1 . . . . . . . . 5369 1 112 . 1 1 17 17 LEU HD11 H 1 0.97 0.001 . 2 . . . . . . . . 5369 1 113 . 1 1 17 17 LEU HD12 H 1 0.97 0.001 . 2 . . . . . . . . 5369 1 114 . 1 1 17 17 LEU HD13 H 1 0.97 0.001 . 2 . . . . . . . . 5369 1 115 . 1 1 17 17 LEU HD21 H 1 0.92 0.001 . 2 . . . . . . . . 5369 1 116 . 1 1 17 17 LEU HD22 H 1 0.92 0.001 . 2 . . . . . . . . 5369 1 117 . 1 1 17 17 LEU HD23 H 1 0.92 0.001 . 2 . . . . . . . . 5369 1 118 . 1 1 18 18 ASN H H 1 8.25 0.001 . 1 . . . . . . . . 5369 1 119 . 1 1 18 18 ASN HA H 1 4.44 0.003 . 1 . . . . . . . . 5369 1 120 . 1 1 18 18 ASN HB2 H 1 3.00 0.003 . 2 . . . . . . . . 5369 1 121 . 1 1 18 18 ASN HB3 H 1 2.75 0.002 . 2 . . . . . . . . 5369 1 122 . 1 1 18 18 ASN HD21 H 1 7.89 0.002 . 2 . . . . . . . . 5369 1 123 . 1 1 18 18 ASN HD22 H 1 7.32 0.001 . 2 . . . . . . . . 5369 1 124 . 1 1 19 19 HIS H H 1 7.98 0.001 . 1 . . . . . . . . 5369 1 125 . 1 1 19 19 HIS HA H 1 3.87 0.001 . 1 . . . . . . . . 5369 1 126 . 1 1 19 19 HIS HB2 H 1 3.13 0.003 . 2 . . . . . . . . 5369 1 127 . 1 1 19 19 HIS HB3 H 1 3.09 0.001 . 2 . . . . . . . . 5369 1 128 . 1 1 19 19 HIS HD2 H 1 6.75 0.001 . 1 . . . . . . . . 5369 1 129 . 1 1 19 19 HIS HE1 H 1 7.75 0.001 . 1 . . . . . . . . 5369 1 130 . 1 1 20 20 MET H H 1 8.03 0.001 . 1 . . . . . . . . 5369 1 131 . 1 1 20 20 MET HA H 1 3.95 0.001 . 1 . . . . . . . . 5369 1 132 . 1 1 20 20 MET HB2 H 1 2.17 0.003 . 1 . . . . . . . . 5369 1 133 . 1 1 20 20 MET HB3 H 1 2.17 0.003 . 1 . . . . . . . . 5369 1 134 . 1 1 20 20 MET HG2 H 1 2.81 0.001 . 2 . . . . . . . . 5369 1 135 . 1 1 20 20 MET HG3 H 1 2.77 0.001 . 2 . . . . . . . . 5369 1 136 . 1 1 21 21 THR H H 1 7.09 0.001 . 1 . . . . . . . . 5369 1 137 . 1 1 21 21 THR HA H 1 4.11 0.001 . 1 . . . . . . . . 5369 1 138 . 1 1 21 21 THR HB H 1 4.29 0.001 . 1 . . . . . . . . 5369 1 139 . 1 1 21 21 THR HG21 H 1 1.38 0.002 . 1 . . . . . . . . 5369 1 140 . 1 1 21 21 THR HG22 H 1 1.38 0.002 . 1 . . . . . . . . 5369 1 141 . 1 1 21 21 THR HG23 H 1 1.38 0.002 . 1 . . . . . . . . 5369 1 142 . 1 1 22 22 HIS H H 1 7.01 0.001 . 1 . . . . . . . . 5369 1 143 . 1 1 22 22 HIS HA H 1 5.03 0.010 . 1 . . . . . . . . 5369 1 144 . 1 1 22 22 HIS HB2 H 1 3.52 0.004 . 2 . . . . . . . . 5369 1 145 . 1 1 22 22 HIS HB3 H 1 2.83 0.004 . 2 . . . . . . . . 5369 1 146 . 1 1 22 22 HIS HD2 H 1 6.54 0.001 . 1 . . . . . . . . 5369 1 147 . 1 1 22 22 HIS HE1 H 1 7.86 0.001 . 1 . . . . . . . . 5369 1 148 . 1 1 23 23 CYS H H 1 7.09 0.002 . 1 . . . . . . . . 5369 1 149 . 1 1 23 23 CYS HA H 1 3.85 0.004 . 1 . . . . . . . . 5369 1 150 . 1 1 23 23 CYS HB2 H 1 2.16 0.004 . 2 . . . . . . . . 5369 1 151 . 1 1 23 23 CYS HB3 H 1 2.38 0.005 . 2 . . . . . . . . 5369 1 152 . 1 1 24 24 GLN HA H 1 4.56 0.001 . 1 . . . . . . . . 5369 1 153 . 1 1 24 24 GLN HB2 H 1 2.31 0.000 . 2 . . . . . . . . 5369 1 154 . 1 1 24 24 GLN HB3 H 1 1.92 0.001 . 2 . . . . . . . . 5369 1 155 . 1 1 24 24 GLN HG2 H 1 2.44 0.002 . 2 . . . . . . . . 5369 1 156 . 1 1 24 24 GLN HG3 H 1 2.39 0.002 . 2 . . . . . . . . 5369 1 157 . 1 1 24 24 GLN HE21 H 1 7.67 0.000 . 2 . . . . . . . . 5369 1 158 . 1 1 24 24 GLN HE22 H 1 7.00 0.000 . 2 . . . . . . . . 5369 1 159 . 1 1 25 25 ALA H H 1 8.79 0.000 . 1 . . . . . . . . 5369 1 160 . 1 1 25 25 ALA HA H 1 4.27 0.001 . 1 . . . . . . . . 5369 1 161 . 1 1 25 25 ALA HB1 H 1 1.45 0.002 . 1 . . . . . . . . 5369 1 162 . 1 1 25 25 ALA HB2 H 1 1.45 0.002 . 1 . . . . . . . . 5369 1 163 . 1 1 25 25 ALA HB3 H 1 1.45 0.002 . 1 . . . . . . . . 5369 1 164 . 1 1 26 26 GLY H H 1 8.73 0.001 . 1 . . . . . . . . 5369 1 165 . 1 1 26 26 GLY HA2 H 1 4.09 0.001 . 2 . . . . . . . . 5369 1 166 . 1 1 26 26 GLY HA3 H 1 3.81 0.001 . 2 . . . . . . . . 5369 1 167 . 1 1 27 27 LYS H H 1 8.25 0.003 . 1 . . . . . . . . 5369 1 168 . 1 1 27 27 LYS HA H 1 4.44 0.002 . 1 . . . . . . . . 5369 1 stop_ save_