################################### # 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 4598 _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 . 4598 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 PRO HA H 1 4.48 . . 1 . . . . . . . . 4598 1 2 . 1 1 2 2 PRO HB2 H 1 2.13 . . 4 . . . . . . . . 4598 1 3 . 1 1 2 2 PRO HB3 H 1 2.29 . . 4 . . . . . . . . 4598 1 4 . 1 1 2 2 PRO HG2 H 1 2.04 . . 4 . . . . . . . . 4598 1 5 . 1 1 2 2 PRO HG3 H 1 1.97 . . 4 . . . . . . . . 4598 1 6 . 1 1 2 2 PRO HD2 H 1 3.64 . . 1 . . . . . . . . 4598 1 7 . 1 1 3 3 GLY H H 1 8.50 . . 1 . . . . . . . . 4598 1 8 . 1 1 3 3 GLY HA2 H 1 3.99 . . 2 . . . . . . . . 4598 1 9 . 1 1 3 3 GLY HA3 H 1 3.93 . . 2 . . . . . . . . 4598 1 10 . 1 1 4 4 THR H H 1 7.99 . . 1 . . . . . . . . 4598 1 11 . 1 1 4 4 THR HA H 1 4.30 . . 1 . . . . . . . . 4598 1 12 . 1 1 4 4 THR HB H 1 4.12 . . 1 . . . . . . . . 4598 1 13 . 1 1 4 4 THR HG21 H 1 1.14 . . 1 . . . . . . . . 4598 1 14 . 1 1 4 4 THR HG22 H 1 1.14 . . 1 . . . . . . . . 4598 1 15 . 1 1 4 4 THR HG23 H 1 1.14 . . 1 . . . . . . . . 4598 1 16 . 1 1 5 5 ILE H H 1 8.18 . . 1 . . . . . . . . 4598 1 17 . 1 1 5 5 ILE HA H 1 4.14 . . 1 . . . . . . . . 4598 1 18 . 1 1 5 5 ILE HB H 1 1.80 . . 1 . . . . . . . . 4598 1 19 . 1 1 5 5 ILE HG12 H 1 1.14 . . 2 . . . . . . . . 4598 1 20 . 1 1 5 5 ILE HG13 H 1 1.44 . . 2 . . . . . . . . 4598 1 21 . 1 1 5 5 ILE HG21 H 1 0.84 . . 1 . . . . . . . . 4598 1 22 . 1 1 5 5 ILE HG22 H 1 0.84 . . 1 . . . . . . . . 4598 1 23 . 1 1 5 5 ILE HG23 H 1 0.84 . . 1 . . . . . . . . 4598 1 24 . 1 1 5 5 ILE HD11 H 1 0.80 . . 1 . . . . . . . . 4598 1 25 . 1 1 5 5 ILE HD12 H 1 0.80 . . 1 . . . . . . . . 4598 1 26 . 1 1 5 5 ILE HD13 H 1 0.80 . . 1 . . . . . . . . 4598 1 27 . 1 1 6 6 LYS H H 1 8.36 . . 1 . . . . . . . . 4598 1 28 . 1 1 6 6 LYS HA H 1 4.26 . . 1 . . . . . . . . 4598 1 29 . 1 1 6 6 LYS HB2 H 1 1.75 . . 4 . . . . . . . . 4598 1 30 . 1 1 6 6 LYS HB3 H 1 1.68 . . 4 . . . . . . . . 4598 1 31 . 1 1 6 6 LYS HG2 H 1 1.63 . . 4 . . . . . . . . 4598 1 32 . 1 1 6 6 LYS HG3 H 1 1.39 . . 4 . . . . . . . . 4598 1 33 . 1 1 6 6 LYS HD2 H 1 1.34 . . 4 . . . . . . . . 4598 1 34 . 1 1 6 6 LYS HE2 H 1 2.94 . . 3 . . . . . . . . 4598 1 35 . 1 1 7 7 GLU H H 1 8.29 . . 1 . . . . . . . . 4598 1 36 . 1 1 7 7 GLU HA H 1 4.30 . . 1 . . . . . . . . 4598 1 37 . 1 1 7 7 GLU HB2 H 1 1.89 . . 4 . . . . . . . . 4598 1 38 . 1 1 7 7 GLU HG2 H 1 2.02 . . 4 . . . . . . . . 4598 1 39 . 1 1 7 7 GLU HG3 H 1 2.37 . . 4 . . . . . . . . 4598 1 40 . 1 1 8 8 ASN H H 1 8.49 . . 1 . . . . . . . . 4598 1 41 . 1 1 8 8 ASN HA H 1 4.65 . . 1 . . . . . . . . 4598 1 42 . 1 1 8 8 ASN HB2 H 1 2.74 . . 2 . . . . . . . . 4598 1 43 . 1 1 8 8 ASN HB3 H 1 2.67 . . 2 . . . . . . . . 4598 1 44 . 1 1 9 9 ILE H H 1 8.06 . . 1 . . . . . . . . 4598 1 45 . 1 1 9 9 ILE HA H 1 4.13 . . 1 . . . . . . . . 4598 1 46 . 1 1 9 9 ILE HB H 1 1.81 . . 1 . . . . . . . . 4598 1 47 . 1 1 9 9 ILE HG12 H 1 1.11 . . 2 . . . . . . . . 4598 1 48 . 1 1 9 9 ILE HG13 H 1 1.38 . . 2 . . . . . . . . 4598 1 49 . 1 1 9 9 ILE HG21 H 1 0.81 . . 1 . . . . . . . . 4598 1 50 . 1 1 9 9 ILE HG22 H 1 0.81 . . 1 . . . . . . . . 4598 1 51 . 1 1 9 9 ILE HG23 H 1 0.81 . . 1 . . . . . . . . 4598 1 52 . 1 1 10 10 ILE H H 1 8.17 . . 1 . . . . . . . . 4598 1 53 . 1 1 10 10 ILE HA H 1 4.09 . . 1 . . . . . . . . 4598 1 54 . 1 1 10 10 ILE HB H 1 1.81 . . 4 . . . . . . . . 4598 1 55 . 1 1 10 10 ILE HG12 H 1 1.15 . . 4 . . . . . . . . 4598 1 56 . 1 1 10 10 ILE HG21 H 1 0.86 . . 1 . . . . . . . . 4598 1 57 . 1 1 10 10 ILE HG22 H 1 0.86 . . 1 . . . . . . . . 4598 1 58 . 1 1 10 10 ILE HG23 H 1 0.86 . . 1 . . . . . . . . 4598 1 59 . 1 1 10 10 ILE HD11 H 1 0.80 . . 1 . . . . . . . . 4598 1 60 . 1 1 10 10 ILE HD12 H 1 0.80 . . 1 . . . . . . . . 4598 1 61 . 1 1 10 10 ILE HD13 H 1 0.80 . . 1 . . . . . . . . 4598 1 62 . 1 1 11 11 GLY H H 1 8.35 . . 1 . . . . . . . . 4598 1 63 . 1 1 11 11 GLY HA2 H 1 3.91 . . 2 . . . . . . . . 4598 1 64 . 1 1 12 12 VAL H H 1 7.91 . . 1 . . . . . . . . 4598 1 65 . 1 1 12 12 VAL HA H 1 4.10 . . 1 . . . . . . . . 4598 1 66 . 1 1 12 12 VAL HB H 1 1.99 . . 1 . . . . . . . . 4598 1 67 . 1 1 12 12 VAL HG11 H 1 0.83 . . 2 . . . . . . . . 4598 1 68 . 1 1 12 12 VAL HG12 H 1 0.83 . . 2 . . . . . . . . 4598 1 69 . 1 1 12 12 VAL HG13 H 1 0.83 . . 2 . . . . . . . . 4598 1 70 . 1 1 12 12 VAL HG21 H 1 0.81 . . 2 . . . . . . . . 4598 1 71 . 1 1 12 12 VAL HG22 H 1 0.81 . . 2 . . . . . . . . 4598 1 72 . 1 1 12 12 VAL HG23 H 1 0.81 . . 2 . . . . . . . . 4598 1 73 . 1 1 13 13 SER H H 1 8.27 . . 1 . . . . . . . . 4598 1 74 . 1 1 13 13 SER HA H 1 4.39 . . 1 . . . . . . . . 4598 1 75 . 1 1 13 13 SER HB2 H 1 3.76 . . 2 . . . . . . . . 4598 1 76 . 1 1 13 13 SER HB3 H 1 3.79 . . 2 . . . . . . . . 4598 1 77 . 1 1 14 14 TYR H H 1 8.20 . . 1 . . . . . . . . 4598 1 78 . 1 1 14 14 TYR HA H 1 4.45 . . 1 . . . . . . . . 4598 1 79 . 1 1 14 14 TYR HB2 H 1 2.99 . . 2 . . . . . . . . 4598 1 80 . 1 1 14 14 TYR HB3 H 1 2.93 . . 2 . . . . . . . . 4598 1 81 . 1 1 14 14 TYR HD1 H 1 7.05 . . 1 . . . . . . . . 4598 1 82 . 1 1 14 14 TYR HD2 H 1 7.05 . . 1 . . . . . . . . 4598 1 83 . 1 1 14 14 TYR HE1 H 1 6.74 . . 1 . . . . . . . . 4598 1 84 . 1 1 14 14 TYR HE2 H 1 6.74 . . 1 . . . . . . . . 4598 1 85 . 1 1 15 15 ASP H H 1 8.28 . . 1 . . . . . . . . 4598 1 86 . 1 1 15 15 ASP HA H 1 4.51 . . 1 . . . . . . . . 4598 1 87 . 1 1 15 15 ASP HB2 H 1 2.74 . . 2 . . . . . . . . 4598 1 88 . 1 1 15 15 ASP HB3 H 1 2.68 . . 2 . . . . . . . . 4598 1 89 . 1 1 16 16 GLU H H 1 8.11 . . 1 . . . . . . . . 4598 1 90 . 1 1 16 16 GLU HA H 1 4.11 . . 1 . . . . . . . . 4598 1 91 . 1 1 16 16 GLU HB2 H 1 2.21 . . 4 . . . . . . . . 4598 1 92 . 1 1 16 16 GLU HG2 H 1 1.90 . . 4 . . . . . . . . 4598 1 93 . 1 1 17 17 TYR H H 1 8.01 . . 1 . . . . . . . . 4598 1 94 . 1 1 17 17 TYR HA H 1 4.40 . . 1 . . . . . . . . 4598 1 95 . 1 1 17 17 TYR HB2 H 1 2.98 . . 2 . . . . . . . . 4598 1 96 . 1 1 17 17 TYR HB3 H 1 2.88 . . 2 . . . . . . . . 4598 1 97 . 1 1 17 17 TYR HD1 H 1 7.04 . . 1 . . . . . . . . 4598 1 98 . 1 1 17 17 TYR HD2 H 1 7.04 . . 1 . . . . . . . . 4598 1 99 . 1 1 17 17 TYR HE1 H 1 6.75 . . 1 . . . . . . . . 4598 1 100 . 1 1 17 17 TYR HE2 H 1 6.75 . . 1 . . . . . . . . 4598 1 101 . 1 1 18 18 ARG HA H 1 4.06 . . 1 . . . . . . . . 4598 1 102 . 1 1 18 18 ARG HB2 H 1 1.54 . . 4 . . . . . . . . 4598 1 103 . 1 1 18 18 ARG HG2 H 1 1.29 . . 4 . . . . . . . . 4598 1 104 . 1 1 18 18 ARG HD2 H 1 3.02 . . 2 . . . . . . . . 4598 1 105 . 1 1 18 18 ARG H H 1 7.82 . . 1 . . . . . . . . 4598 1 106 . 1 1 19 19 TYR H H 1 7.90 . . 1 . . . . . . . . 4598 1 107 . 1 1 19 19 TYR HA H 1 4.49 . . 1 . . . . . . . . 4598 1 108 . 1 1 19 19 TYR HB2 H 1 3.04 . . 2 . . . . . . . . 4598 1 109 . 1 1 19 19 TYR HB3 H 1 2.87 . . 2 . . . . . . . . 4598 1 110 . 1 1 19 19 TYR HD1 H 1 7.08 . . 1 . . . . . . . . 4598 1 111 . 1 1 19 19 TYR HD2 H 1 7.08 . . 1 . . . . . . . . 4598 1 112 . 1 1 19 19 TYR HE1 H 1 6.76 . . 1 . . . . . . . . 4598 1 113 . 1 1 19 19 TYR HE2 H 1 6.76 . . 1 . . . . . . . . 4598 1 114 . 1 1 20 20 ARG H H 1 7.93 . . 1 . . . . . . . . 4598 1 115 . 1 1 20 20 ARG HA H 1 4.25 . . 1 . . . . . . . . 4598 1 116 . 1 1 20 20 ARG HB2 H 1 1.78 . . 4 . . . . . . . . 4598 1 117 . 1 1 20 20 ARG HG2 H 1 1.68 . . 4 . . . . . . . . 4598 1 118 . 1 1 20 20 ARG HG3 H 1 1.53 . . 4 . . . . . . . . 4598 1 119 . 1 1 20 20 ARG HD2 H 1 3.10 . . 2 . . . . . . . . 4598 1 120 . 1 1 21 21 SER H H 1 8.17 . . 1 . . . . . . . . 4598 1 121 . 1 1 21 21 SER HA H 1 4.39 . . 1 . . . . . . . . 4598 1 122 . 1 1 21 21 SER HB2 H 1 3.78 . . 2 . . . . . . . . 4598 1 123 . 1 1 22 22 VAL H H 1 8.07 . . 1 . . . . . . . . 4598 1 124 . 1 1 22 22 VAL HA H 1 4.11 . . 1 . . . . . . . . 4598 1 125 . 1 1 22 22 VAL HB H 1 2.03 . . 1 . . . . . . . . 4598 1 126 . 1 1 22 22 VAL HG11 H 1 0.87 . . 2 . . . . . . . . 4598 1 127 . 1 1 22 22 VAL HG12 H 1 0.87 . . 2 . . . . . . . . 4598 1 128 . 1 1 22 22 VAL HG13 H 1 0.87 . . 2 . . . . . . . . 4598 1 129 . 1 1 23 23 ILE H H 1 8.13 . . 1 . . . . . . . . 4598 1 130 . 1 1 23 23 ILE HA H 1 4.10 . . 1 . . . . . . . . 4598 1 131 . 1 1 23 23 ILE HB H 1 1.78 . . 1 . . . . . . . . 4598 1 132 . 1 1 23 23 ILE HG12 H 1 1.43 . . 2 . . . . . . . . 4598 1 133 . 1 1 23 23 ILE HG13 H 1 1.13 . . 2 . . . . . . . . 4598 1 134 . 1 1 23 23 ILE HG21 H 1 0.86 . . 1 . . . . . . . . 4598 1 135 . 1 1 23 23 ILE HG22 H 1 0.86 . . 1 . . . . . . . . 4598 1 136 . 1 1 23 23 ILE HG23 H 1 0.86 . . 1 . . . . . . . . 4598 1 137 . 1 1 23 23 ILE HD11 H 1 0.79 . . 1 . . . . . . . . 4598 1 138 . 1 1 23 23 ILE HD12 H 1 0.79 . . 1 . . . . . . . . 4598 1 139 . 1 1 23 23 ILE HD13 H 1 0.79 . . 1 . . . . . . . . 4598 1 140 . 1 1 24 24 LYS H H 1 8.31 . . 1 . . . . . . . . 4598 1 141 . 1 1 24 24 LYS HA H 1 4.27 . . 1 . . . . . . . . 4598 1 142 . 1 1 24 24 LYS HB2 H 1 1.77 . . 4 . . . . . . . . 4598 1 143 . 1 1 24 24 LYS HG2 H 1 1.69 . . 4 . . . . . . . . 4598 1 144 . 1 1 24 24 LYS HG3 H 1 1.62 . . 4 . . . . . . . . 4598 1 145 . 1 1 24 24 LYS HD2 H 1 1.38 . . 4 . . . . . . . . 4598 1 146 . 1 1 24 24 LYS HE2 H 1 2.94 . . 3 . . . . . . . . 4598 1 147 . 1 1 25 25 ALA H H 1 8.23 . . 1 . . . . . . . . 4598 1 148 . 1 1 25 25 ALA HA H 1 4.21 . . 1 . . . . . . . . 4598 1 149 . 1 1 25 25 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4598 1 150 . 1 1 25 25 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4598 1 151 . 1 1 25 25 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4598 1 stop_ save_