################################### # 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 4743 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _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 . . 2 $sample_2 . 4743 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 ASP H H 1 8.36 . . 1 . . . . . . . . 4743 1 2 . 1 1 2 2 ASP HA H 1 3.59 . . 1 . . . . . . . . 4743 1 3 . 1 1 2 2 ASP HB2 H 1 2.24 . . 2 . . . . . . . . 4743 1 4 . 1 1 3 3 VAL H H 1 7.15 . . 1 . . . . . . . . 4743 1 5 . 1 1 3 3 VAL HA H 1 4.04 . . 1 . . . . . . . . 4743 1 6 . 1 1 3 3 VAL HG11 H 1 1.49 . . 2 . . . . . . . . 4743 1 7 . 1 1 3 3 VAL HG12 H 1 1.49 . . 2 . . . . . . . . 4743 1 8 . 1 1 3 3 VAL HG13 H 1 1.49 . . 2 . . . . . . . . 4743 1 9 . 1 1 3 3 VAL HG21 H 1 0.45 . . 2 . . . . . . . . 4743 1 10 . 1 1 3 3 VAL HG22 H 1 0.45 . . 2 . . . . . . . . 4743 1 11 . 1 1 3 3 VAL HG23 H 1 0.45 . . 2 . . . . . . . . 4743 1 12 . 1 1 4 4 VAL H H 1 8.61 . . 1 . . . . . . . . 4743 1 13 . 1 1 4 4 VAL HA H 1 3.89 . . 1 . . . . . . . . 4743 1 14 . 1 1 4 4 VAL HB H 1 1.84 . . 1 . . . . . . . . 4743 1 15 . 1 1 4 4 VAL HG11 H 1 0.46 . . 2 . . . . . . . . 4743 1 16 . 1 1 4 4 VAL HG12 H 1 0.46 . . 2 . . . . . . . . 4743 1 17 . 1 1 4 4 VAL HG13 H 1 0.46 . . 2 . . . . . . . . 4743 1 18 . 1 1 4 4 VAL HG21 H 1 0.40 . . 2 . . . . . . . . 4743 1 19 . 1 1 4 4 VAL HG22 H 1 0.40 . . 2 . . . . . . . . 4743 1 20 . 1 1 4 4 VAL HG23 H 1 0.40 . . 2 . . . . . . . . 4743 1 21 . 1 1 5 5 THR H H 1 8.50 . . 1 . . . . . . . . 4743 1 22 . 1 1 5 5 THR HA H 1 4.96 . . 1 . . . . . . . . 4743 1 23 . 1 1 5 5 THR HB H 1 3.84 . . 1 . . . . . . . . 4743 1 24 . 1 1 5 5 THR HG21 H 1 0.97 . . 1 . . . . . . . . 4743 1 25 . 1 1 5 5 THR HG22 H 1 0.97 . . 1 . . . . . . . . 4743 1 26 . 1 1 5 5 THR HG23 H 1 0.97 . . 1 . . . . . . . . 4743 1 27 . 1 1 6 6 TYR H H 1 9.73 . . 1 . . . . . . . . 4743 1 28 . 1 1 6 6 TYR HA H 1 3.97 . . 1 . . . . . . . . 4743 1 29 . 1 1 6 6 TYR HB2 H 1 3.15 . . 2 . . . . . . . . 4743 1 30 . 1 1 6 6 TYR HB3 H 1 3.09 . . 2 . . . . . . . . 4743 1 31 . 1 1 6 6 TYR HD1 H 1 7.44 . . 1 . . . . . . . . 4743 1 32 . 1 1 6 6 TYR HD2 H 1 7.44 . . 1 . . . . . . . . 4743 1 33 . 1 1 6 6 TYR HE1 H 1 7.09 . . 1 . . . . . . . . 4743 1 34 . 1 1 6 6 TYR HE2 H 1 7.09 . . 1 . . . . . . . . 4743 1 35 . 1 1 7 7 GLU H H 1 9.01 . . 1 . . . . . . . . 4743 1 36 . 1 1 7 7 GLU HA H 1 4.35 . . 1 . . . . . . . . 4743 1 37 . 1 1 7 7 GLU HB2 H 1 2.05 . . 2 . . . . . . . . 4743 1 38 . 1 1 7 7 GLU HB3 H 1 2.00 . . 2 . . . . . . . . 4743 1 39 . 1 1 7 7 GLU HG2 H 1 2.30 . . 1 . . . . . . . . 4743 1 40 . 1 1 7 7 GLU HG3 H 1 2.30 . . 1 . . . . . . . . 4743 1 41 . 1 1 8 8 ASN H H 1 7.97 . . 1 . . . . . . . . 4743 1 42 . 1 1 8 8 ASN HA H 1 5.13 . . 1 . . . . . . . . 4743 1 43 . 1 1 8 8 ASN HB2 H 1 3.40 . . 2 . . . . . . . . 4743 1 44 . 1 1 8 8 ASN HB3 H 1 3.33 . . 2 . . . . . . . . 4743 1 45 . 1 1 8 8 ASN HD21 H 1 6.52 . . 2 . . . . . . . . 4743 1 46 . 1 1 8 8 ASN HD22 H 1 5.88 . . 2 . . . . . . . . 4743 1 47 . 1 1 9 9 LYS H H 1 9.60 . . 1 . . . . . . . . 4743 1 48 . 1 1 9 9 LYS HA H 1 3.97 . . 1 . . . . . . . . 4743 1 49 . 1 1 9 9 LYS HB2 H 1 1.92 . . 2 . . . . . . . . 4743 1 50 . 1 1 9 9 LYS HB3 H 1 1.80 . . 2 . . . . . . . . 4743 1 51 . 1 1 9 9 LYS HG2 H 1 1.56 . . 1 . . . . . . . . 4743 1 52 . 1 1 9 9 LYS HG3 H 1 1.56 . . 1 . . . . . . . . 4743 1 53 . 1 1 9 9 LYS HD2 H 1 1.65 . . 1 . . . . . . . . 4743 1 54 . 1 1 9 9 LYS HD3 H 1 1.65 . . 1 . . . . . . . . 4743 1 55 . 1 1 9 9 LYS HE2 H 1 3.17 . . 2 . . . . . . . . 4743 1 56 . 1 1 9 9 LYS HE3 H 1 3.27 . . 2 . . . . . . . . 4743 1 57 . 1 1 10 10 LYS H H 1 7.84 . . 1 . . . . . . . . 4743 1 58 . 1 1 10 10 LYS HA H 1 3.80 . . 1 . . . . . . . . 4743 1 59 . 1 1 10 10 LYS HB2 H 1 -0.21 . . 1 . . . . . . . . 4743 1 60 . 1 1 10 10 LYS HB3 H 1 -0.21 . . 1 . . . . . . . . 4743 1 61 . 1 1 10 10 LYS HG2 H 1 -0.81 . . 2 . . . . . . . . 4743 1 62 . 1 1 10 10 LYS HG3 H 1 -1.83 . . 2 . . . . . . . . 4743 1 63 . 1 1 10 10 LYS HD2 H 1 2.34 . . 2 . . . . . . . . 4743 1 64 . 1 1 10 10 LYS HD3 H 1 1.86 . . 2 . . . . . . . . 4743 1 65 . 1 1 10 10 LYS HE2 H 1 0.72 . . 2 . . . . . . . . 4743 1 66 . 1 1 10 10 LYS HE3 H 1 0.59 . . 2 . . . . . . . . 4743 1 67 . 1 1 11 11 GLY H H 1 6.45 . . 1 . . . . . . . . 4743 1 68 . 1 1 11 11 GLY HA2 H 1 3.33 . . 2 . . . . . . . . 4743 1 69 . 1 1 11 11 GLY HA3 H 1 3.24 . . 2 . . . . . . . . 4743 1 70 . 1 1 12 12 ASN H H 1 8.77 . . 1 . . . . . . . . 4743 1 71 . 1 1 12 12 ASN HA H 1 4.40 . . 1 . . . . . . . . 4743 1 72 . 1 1 12 12 ASN HB2 H 1 2.77 . . 2 . . . . . . . . 4743 1 73 . 1 1 12 12 ASN HB3 H 1 2.18 . . 2 . . . . . . . . 4743 1 74 . 1 1 12 12 ASN HD21 H 1 7.54 . . 2 . . . . . . . . 4743 1 75 . 1 1 12 12 ASN HD22 H 1 7.03 . . 2 . . . . . . . . 4743 1 76 . 1 1 13 13 VAL H H 1 7.76 . . 1 . . . . . . . . 4743 1 77 . 1 1 13 13 VAL HA H 1 4.51 . . 1 . . . . . . . . 4743 1 78 . 1 1 13 13 VAL HB H 1 2.33 . . 1 . . . . . . . . 4743 1 79 . 1 1 13 13 VAL HG11 H 1 1.76 . . 2 . . . . . . . . 4743 1 80 . 1 1 13 13 VAL HG12 H 1 1.76 . . 2 . . . . . . . . 4743 1 81 . 1 1 13 13 VAL HG13 H 1 1.76 . . 2 . . . . . . . . 4743 1 82 . 1 1 13 13 VAL HG21 H 1 -0.81 . . 2 . . . . . . . . 4743 1 83 . 1 1 13 13 VAL HG22 H 1 -0.81 . . 2 . . . . . . . . 4743 1 84 . 1 1 13 13 VAL HG23 H 1 -0.81 . . 2 . . . . . . . . 4743 1 85 . 1 1 14 14 THR H H 1 9.73 . . 1 . . . . . . . . 4743 1 86 . 1 1 14 14 THR HA H 1 4.72 . . 1 . . . . . . . . 4743 1 87 . 1 1 14 14 THR HB H 1 4.12 . . 1 . . . . . . . . 4743 1 88 . 1 1 14 14 THR HG21 H 1 0.96 . . 1 . . . . . . . . 4743 1 89 . 1 1 14 14 THR HG22 H 1 0.96 . . 1 . . . . . . . . 4743 1 90 . 1 1 14 14 THR HG23 H 1 0.96 . . 1 . . . . . . . . 4743 1 91 . 1 1 15 15 PHE H H 1 9.63 . . 1 . . . . . . . . 4743 1 92 . 1 1 15 15 PHE HA H 1 4.97 . . 1 . . . . . . . . 4743 1 93 . 1 1 15 15 PHE HB2 H 1 3.56 . . 2 . . . . . . . . 4743 1 94 . 1 1 15 15 PHE HB3 H 1 3.24 . . 2 . . . . . . . . 4743 1 95 . 1 1 15 15 PHE HD1 H 1 6.67 . . 1 . . . . . . . . 4743 1 96 . 1 1 15 15 PHE HD2 H 1 6.67 . . 1 . . . . . . . . 4743 1 97 . 1 1 15 15 PHE HE1 H 1 10.2 . . 1 . . . . . . . . 4743 1 98 . 1 1 15 15 PHE HE2 H 1 10.2 . . 1 . . . . . . . . 4743 1 99 . 1 1 15 15 PHE HZ H 1 10.18 . . 1 . . . . . . . . 4743 1 100 . 1 1 16 16 ASP H H 1 8.54 . . 1 . . . . . . . . 4743 1 101 . 1 1 16 16 ASP HB2 H 1 1.81 . . 2 . . . . . . . . 4743 1 102 . 1 1 16 16 ASP HB3 H 1 2.36 . . 2 . . . . . . . . 4743 1 103 . 1 1 17 17 HIS H H 1 6.21 . . 1 . . . . . . . . 4743 1 104 . 1 1 17 17 HIS HA H 1 3.96 . . 1 . . . . . . . . 4743 1 105 . 1 1 17 17 HIS HB2 H 1 0.53 . . 1 . . . . . . . . 4743 1 106 . 1 1 17 17 HIS HB3 H 1 0.45 . . 1 . . . . . . . . 4743 1 107 . 1 1 18 18 LYS H H 1 7.69 . . 1 . . . . . . . . 4743 1 108 . 1 1 18 18 LYS HA H 1 2.78 . . 1 . . . . . . . . 4743 1 109 . 1 1 18 18 LYS HB2 H 1 0.99 . . 2 . . . . . . . . 4743 1 110 . 1 1 18 18 LYS HB3 H 1 1.31 . . 2 . . . . . . . . 4743 1 111 . 1 1 18 18 LYS HG2 H 1 0.80 . . 2 . . . . . . . . 4743 1 112 . 1 1 18 18 LYS HG3 H 1 0.70 . . 2 . . . . . . . . 4743 1 113 . 1 1 18 18 LYS HD2 H 1 2.63 . . 2 . . . . . . . . 4743 1 114 . 1 1 18 18 LYS HD3 H 1 1.16 . . 2 . . . . . . . . 4743 1 115 . 1 1 19 19 ALA H H 1 7.39 . . 1 . . . . . . . . 4743 1 116 . 1 1 19 19 ALA HA H 1 3.49 . . 1 . . . . . . . . 4743 1 117 . 1 1 19 19 ALA HB1 H 1 0.59 . . 1 . . . . . . . . 4743 1 118 . 1 1 19 19 ALA HB2 H 1 0.59 . . 1 . . . . . . . . 4743 1 119 . 1 1 19 19 ALA HB3 H 1 0.59 . . 1 . . . . . . . . 4743 1 120 . 1 1 20 20 HIS H H 1 6.54 . . 1 . . . . . . . . 4743 1 121 . 1 1 20 20 HIS HA H 1 2.60 . . 1 . . . . . . . . 4743 1 122 . 1 1 20 20 HIS HB2 H 1 1.06 . . 1 . . . . . . . . 4743 1 123 . 1 1 20 20 HIS HB3 H 1 1.06 . . 1 . . . . . . . . 4743 1 124 . 1 1 20 20 HIS HD1 H 1 8.14 . . 1 . . . . . . . . 4743 1 125 . 1 1 21 21 ALA H H 1 7.76 . . 1 . . . . . . . . 4743 1 126 . 1 1 21 21 ALA HA H 1 4.33 . . 1 . . . . . . . . 4743 1 127 . 1 1 21 21 ALA HB1 H 1 0.80 . . 1 . . . . . . . . 4743 1 128 . 1 1 21 21 ALA HB2 H 1 0.80 . . 1 . . . . . . . . 4743 1 129 . 1 1 21 21 ALA HB3 H 1 0.80 . . 1 . . . . . . . . 4743 1 130 . 1 1 22 22 GLU H H 1 7.83 . . 1 . . . . . . . . 4743 1 131 . 1 1 22 22 GLU HA H 1 3.88 . . 1 . . . . . . . . 4743 1 132 . 1 1 22 22 GLU HB2 H 1 2.26 . . 2 . . . . . . . . 4743 1 133 . 1 1 22 22 GLU HB3 H 1 2.07 . . 2 . . . . . . . . 4743 1 134 . 1 1 22 22 GLU HG2 H 1 1.86 . . 2 . . . . . . . . 4743 1 135 . 1 1 22 22 GLU HG3 H 1 1.81 . . 2 . . . . . . . . 4743 1 136 . 1 1 23 23 LYS H H 1 7.31 . . 1 . . . . . . . . 4743 1 137 . 1 1 23 23 LYS HA H 1 4.20 . . 1 . . . . . . . . 4743 1 138 . 1 1 23 23 LYS HB2 H 1 1.65 . . 2 . . . . . . . . 4743 1 139 . 1 1 23 23 LYS HB3 H 1 1.84 . . 2 . . . . . . . . 4743 1 140 . 1 1 23 23 LYS HG2 H 1 1.50 . . 2 . . . . . . . . 4743 1 141 . 1 1 23 23 LYS HG3 H 1 0.59 . . 2 . . . . . . . . 4743 1 142 . 1 1 23 23 LYS HD2 H 1 1.42 . . 2 . . . . . . . . 4743 1 143 . 1 1 23 23 LYS HD3 H 1 1.36 . . 2 . . . . . . . . 4743 1 144 . 1 1 23 23 LYS HE2 H 1 2.85 . . 1 . . . . . . . . 4743 1 145 . 1 1 23 23 LYS HE3 H 1 2.85 . . 1 . . . . . . . . 4743 1 146 . 1 1 24 24 LEU H H 1 8.40 . . 1 . . . . . . . . 4743 1 147 . 1 1 24 24 LEU HA H 1 4.76 . . 1 . . . . . . . . 4743 1 148 . 1 1 24 24 LEU HB2 H 1 2.20 . . 1 . . . . . . . . 4743 1 149 . 1 1 24 24 LEU HB3 H 1 2.20 . . 1 . . . . . . . . 4743 1 150 . 1 1 24 24 LEU HG H 1 1.93 . . 1 . . . . . . . . 4743 1 151 . 1 1 24 24 LEU HD11 H 1 1.65 . . 2 . . . . . . . . 4743 1 152 . 1 1 24 24 LEU HD12 H 1 1.65 . . 2 . . . . . . . . 4743 1 153 . 1 1 24 24 LEU HD13 H 1 1.65 . . 2 . . . . . . . . 4743 1 154 . 1 1 24 24 LEU HD21 H 1 1.32 . . 2 . . . . . . . . 4743 1 155 . 1 1 24 24 LEU HD22 H 1 1.32 . . 2 . . . . . . . . 4743 1 156 . 1 1 24 24 LEU HD23 H 1 1.32 . . 2 . . . . . . . . 4743 1 157 . 1 1 25 25 GLY H H 1 8.08 . . 1 . . . . . . . . 4743 1 158 . 1 1 25 25 GLY HA2 H 1 4.77 . . 2 . . . . . . . . 4743 1 159 . 1 1 25 25 GLY HA3 H 1 4.40 . . 2 . . . . . . . . 4743 1 160 . 1 1 26 26 CYS H H 1 8.95 . . 1 . . . . . . . . 4743 1 161 . 1 1 26 26 CYS HA H 1 5.46 . . 1 . . . . . . . . 4743 1 162 . 1 1 26 26 CYS HB2 H 1 2.73 . . 2 . . . . . . . . 4743 1 163 . 1 1 26 26 CYS HB3 H 1 2.66 . . 2 . . . . . . . . 4743 1 164 . 1 1 27 27 ASP H H 1 8.61 . . 1 . . . . . . . . 4743 1 165 . 1 1 27 27 ASP HA H 1 4.51 . . 1 . . . . . . . . 4743 1 166 . 1 1 27 27 ASP HB2 H 1 2.73 . . 2 . . . . . . . . 4743 1 167 . 1 1 27 27 ASP HB3 H 1 2.60 . . 2 . . . . . . . . 4743 1 168 . 1 1 28 28 ALA H H 1 7.81 . . 1 . . . . . . . . 4743 1 169 . 1 1 28 28 ALA HA H 1 4.34 . . 1 . . . . . . . . 4743 1 170 . 1 1 28 28 ALA HB1 H 1 2.00 . . 1 . . . . . . . . 4743 1 171 . 1 1 28 28 ALA HB2 H 1 2.00 . . 1 . . . . . . . . 4743 1 172 . 1 1 28 28 ALA HB3 H 1 2.00 . . 1 . . . . . . . . 4743 1 173 . 1 1 29 29 CYS H H 1 6.82 . . 1 . . . . . . . . 4743 1 174 . 1 1 29 29 CYS HA H 1 4.57 . . 1 . . . . . . . . 4743 1 175 . 1 1 29 29 CYS HB2 H 1 2.32 . . 2 . . . . . . . . 4743 1 176 . 1 1 29 29 CYS HB3 H 1 1.18 . . 2 . . . . . . . . 4743 1 177 . 1 1 30 30 HIS H H 1 7.15 . . 1 . . . . . . . . 4743 1 178 . 1 1 30 30 HIS HA H 1 3.21 . . 1 . . . . . . . . 4743 1 179 . 1 1 30 30 HIS HB2 H 1 1.32 . . 2 . . . . . . . . 4743 1 180 . 1 1 30 30 HIS HB3 H 1 0.97 . . 2 . . . . . . . . 4743 1 181 . 1 1 30 30 HIS HD1 H 1 9.43 . . 1 . . . . . . . . 4743 1 182 . 1 1 31 31 GLU H H 1 7.93 . . 1 . . . . . . . . 4743 1 183 . 1 1 31 31 GLU HA H 1 4.04 . . 1 . . . . . . . . 4743 1 184 . 1 1 31 31 GLU HB2 H 1 1.96 . . 2 . . . . . . . . 4743 1 185 . 1 1 31 31 GLU HB3 H 1 1.93 . . 2 . . . . . . . . 4743 1 186 . 1 1 31 31 GLU HG2 H 1 1.69 . . 2 . . . . . . . . 4743 1 187 . 1 1 31 31 GLU HG3 H 1 1.61 . . 2 . . . . . . . . 4743 1 188 . 1 1 32 32 GLY H H 1 8.21 . . 1 . . . . . . . . 4743 1 189 . 1 1 32 32 GLY HA2 H 1 3.68 . . 2 . . . . . . . . 4743 1 190 . 1 1 32 32 GLY HA3 H 1 3.58 . . 2 . . . . . . . . 4743 1 191 . 1 1 33 33 THR H H 1 8.27 . . 1 . . . . . . . . 4743 1 192 . 1 1 33 33 THR HA H 1 3.93 . . 2 . . . . . . . . 4743 1 193 . 1 1 33 33 THR HB H 1 1.12 . . 1 . . . . . . . . 4743 1 194 . 1 1 34 34 PRO HA H 1 5.70 . . 1 . . . . . . . . 4743 1 195 . 1 1 34 34 PRO HB2 H 1 1.79 . . 2 . . . . . . . . 4743 1 196 . 1 1 34 34 PRO HB3 H 1 1.12 . . 2 . . . . . . . . 4743 1 197 . 1 1 34 34 PRO HG2 H 1 -2.35 . . 2 . . . . . . . . 4743 1 198 . 1 1 34 34 PRO HG3 H 1 0.25 . . 2 . . . . . . . . 4743 1 199 . 1 1 34 34 PRO HD2 H 1 1.62 . . 1 . . . . . . . . 4743 1 200 . 1 1 34 34 PRO HD3 H 1 1.62 . . 1 . . . . . . . . 4743 1 201 . 1 1 35 35 ALA H H 1 7.15 . . 1 . . . . . . . . 4743 1 202 . 1 1 35 35 ALA HB1 H 1 0.78 . . 1 . . . . . . . . 4743 1 203 . 1 1 35 35 ALA HB2 H 1 0.78 . . 1 . . . . . . . . 4743 1 204 . 1 1 35 35 ALA HB3 H 1 0.78 . . 1 . . . . . . . . 4743 1 205 . 1 1 36 36 LYS H H 1 8.58 . . 1 . . . . . . . . 4743 1 206 . 1 1 36 36 LYS HA H 1 4.68 . . 1 . . . . . . . . 4743 1 207 . 1 1 36 36 LYS HB2 H 1 2.41 . . 2 . . . . . . . . 4743 1 208 . 1 1 36 36 LYS HB3 H 1 2.26 . . 2 . . . . . . . . 4743 1 209 . 1 1 36 36 LYS HG2 H 1 2.06 . . 2 . . . . . . . . 4743 1 210 . 1 1 36 36 LYS HG3 H 1 1.78 . . 2 . . . . . . . . 4743 1 211 . 1 1 36 36 LYS HD2 H 1 2.13 . . 1 . . . . . . . . 4743 1 212 . 1 1 36 36 LYS HD3 H 1 2.13 . . 1 . . . . . . . . 4743 1 213 . 1 1 36 36 LYS HE2 H 1 3.04 . . 2 . . . . . . . . 4743 1 214 . 1 1 36 36 LYS HE3 H 1 2.97 . . 2 . . . . . . . . 4743 1 215 . 1 1 37 37 ILE H H 1 6.40 . . 1 . . . . . . . . 4743 1 216 . 1 1 37 37 ILE HA H 1 3.90 . . 1 . . . . . . . . 4743 1 217 . 1 1 37 37 ILE HB H 1 1.65 . . 1 . . . . . . . . 4743 1 218 . 1 1 37 37 ILE HG12 H 1 0.42 . . 2 . . . . . . . . 4743 1 219 . 1 1 37 37 ILE HG13 H 1 0.93 . . 2 . . . . . . . . 4743 1 220 . 1 1 37 37 ILE HG21 H 1 0.15 . . 1 . . . . . . . . 4743 1 221 . 1 1 37 37 ILE HG22 H 1 0.15 . . 1 . . . . . . . . 4743 1 222 . 1 1 37 37 ILE HG23 H 1 0.15 . . 1 . . . . . . . . 4743 1 223 . 1 1 37 37 ILE HD11 H 1 -0.84 . . 1 . . . . . . . . 4743 1 224 . 1 1 37 37 ILE HD12 H 1 -0.84 . . 1 . . . . . . . . 4743 1 225 . 1 1 37 37 ILE HD13 H 1 -0.84 . . 1 . . . . . . . . 4743 1 226 . 1 1 38 38 ALA H H 1 8.71 . . 1 . . . . . . . . 4743 1 227 . 1 1 38 38 ALA HA H 1 4.44 . . 1 . . . . . . . . 4743 1 228 . 1 1 38 38 ALA HB1 H 1 1.45 . . 1 . . . . . . . . 4743 1 229 . 1 1 38 38 ALA HB2 H 1 1.45 . . 1 . . . . . . . . 4743 1 230 . 1 1 38 38 ALA HB3 H 1 1.45 . . 1 . . . . . . . . 4743 1 231 . 1 1 39 39 ILE H H 1 8.50 . . 1 . . . . . . . . 4743 1 232 . 1 1 39 39 ILE HA H 1 4.42 . . 1 . . . . . . . . 4743 1 233 . 1 1 39 39 ILE HB H 1 2.39 . . 1 . . . . . . . . 4743 1 234 . 1 1 39 39 ILE HG12 H 1 2.21 . . 2 . . . . . . . . 4743 1 235 . 1 1 39 39 ILE HG13 H 1 2.14 . . 2 . . . . . . . . 4743 1 236 . 1 1 39 39 ILE HG21 H 1 0.84 . . 1 . . . . . . . . 4743 1 237 . 1 1 39 39 ILE HG22 H 1 0.84 . . 1 . . . . . . . . 4743 1 238 . 1 1 39 39 ILE HG23 H 1 0.84 . . 1 . . . . . . . . 4743 1 239 . 1 1 39 39 ILE HD11 H 1 1.1 . . 1 . . . . . . . . 4743 1 240 . 1 1 39 39 ILE HD12 H 1 1.1 . . 1 . . . . . . . . 4743 1 241 . 1 1 39 39 ILE HD13 H 1 1.1 . . 1 . . . . . . . . 4743 1 242 . 1 1 40 40 ASP H H 1 7.92 . . 1 . . . . . . . . 4743 1 243 . 1 1 40 40 ASP HA H 1 4.95 . . 1 . . . . . . . . 4743 1 244 . 1 1 40 40 ASP HB2 H 1 3.18 . . 2 . . . . . . . . 4743 1 245 . 1 1 40 40 ASP HB3 H 1 2.99 . . 2 . . . . . . . . 4743 1 246 . 1 1 41 41 LYS H H 1 8.87 . . 1 . . . . . . . . 4743 1 247 . 1 1 41 41 LYS HA H 1 2.39 . . 1 . . . . . . . . 4743 1 248 . 1 1 41 41 LYS HB2 H 1 1.74 . . 2 . . . . . . . . 4743 1 249 . 1 1 41 41 LYS HB3 H 1 1.33 . . 2 . . . . . . . . 4743 1 250 . 1 1 41 41 LYS HG2 H 1 -0.47 . . 2 . . . . . . . . 4743 1 251 . 1 1 41 41 LYS HG3 H 1 -1.16 . . 2 . . . . . . . . 4743 1 252 . 1 1 41 41 LYS HD2 H 1 -1.06 . . 2 . . . . . . . . 4743 1 253 . 1 1 41 41 LYS HD3 H 1 -0.37 . . 2 . . . . . . . . 4743 1 254 . 1 1 41 41 LYS HE2 H 1 2.34 . . 1 . . . . . . . . 4743 1 255 . 1 1 41 41 LYS HE3 H 1 2.34 . . 1 . . . . . . . . 4743 1 256 . 1 1 42 42 LYS H H 1 7.30 . . 1 . . . . . . . . 4743 1 257 . 1 1 42 42 LYS HA H 1 3.28 . . 1 . . . . . . . . 4743 1 258 . 1 1 42 42 LYS HB2 H 1 1.59 . . 2 . . . . . . . . 4743 1 259 . 1 1 42 42 LYS HB3 H 1 1.43 . . 2 . . . . . . . . 4743 1 260 . 1 1 42 42 LYS HG2 H 1 1.17 . . 2 . . . . . . . . 4743 1 261 . 1 1 42 42 LYS HG3 H 1 1.12 . . 2 . . . . . . . . 4743 1 262 . 1 1 42 42 LYS HE2 H 1 2.88 . . 1 . . . . . . . . 4743 1 263 . 1 1 42 42 LYS HE3 H 1 2.88 . . 1 . . . . . . . . 4743 1 264 . 1 1 43 43 SER H H 1 8.15 . . 1 . . . . . . . . 4743 1 265 . 1 1 43 43 SER HA H 1 4.20 . . 1 . . . . . . . . 4743 1 266 . 1 1 43 43 SER HB2 H 1 3.97 . . 2 . . . . . . . . 4743 1 267 . 1 1 43 43 SER HB3 H 1 3.94 . . 2 . . . . . . . . 4743 1 268 . 1 1 44 44 ALA H H 1 8.84 . . 1 . . . . . . . . 4743 1 269 . 1 1 44 44 ALA HA H 1 4.04 . . 1 . . . . . . . . 4743 1 270 . 1 1 44 44 ALA HB1 H 1 0.86 . . 1 . . . . . . . . 4743 1 271 . 1 1 44 44 ALA HB2 H 1 0.86 . . 1 . . . . . . . . 4743 1 272 . 1 1 44 44 ALA HB3 H 1 0.86 . . 1 . . . . . . . . 4743 1 273 . 1 1 45 45 HIS H H 1 6.19 . . 1 . . . . . . . . 4743 1 274 . 1 1 45 45 HIS HA H 1 2.66 . . 1 . . . . . . . . 4743 1 275 . 1 1 45 45 HIS HB2 H 1 1.65 . . 2 . . . . . . . . 4743 1 276 . 1 1 45 45 HIS HB3 H 1 0.62 . . 2 . . . . . . . . 4743 1 277 . 1 1 46 46 LYS H H 1 7.13 . . 1 . . . . . . . . 4743 1 278 . 1 1 46 46 LYS HA H 1 3.90 . . 1 . . . . . . . . 4743 1 279 . 1 1 46 46 LYS HB2 H 1 1.76 . . 1 . . . . . . . . 4743 1 280 . 1 1 46 46 LYS HB3 H 1 1.76 . . 1 . . . . . . . . 4743 1 281 . 1 1 46 46 LYS HG2 H 1 1.38 . . 1 . . . . . . . . 4743 1 282 . 1 1 46 46 LYS HG3 H 1 1.38 . . 1 . . . . . . . . 4743 1 283 . 1 1 46 46 LYS HD2 H 1 1.17 . . 1 . . . . . . . . 4743 1 284 . 1 1 46 46 LYS HD3 H 1 1.17 . . 1 . . . . . . . . 4743 1 285 . 1 1 46 46 LYS HE2 H 1 2.81 . . 1 . . . . . . . . 4743 1 286 . 1 1 46 46 LYS HE3 H 1 2.81 . . 1 . . . . . . . . 4743 1 287 . 1 1 47 47 ASP H H 1 8.06 . . 1 . . . . . . . . 4743 1 288 . 1 1 47 47 ASP HA H 1 4.27 . . 1 . . . . . . . . 4743 1 289 . 1 1 47 47 ASP HB2 H 1 2.84 . . 2 . . . . . . . . 4743 1 290 . 1 1 47 47 ASP HB3 H 1 2.59 . . 2 . . . . . . . . 4743 1 291 . 1 1 48 48 ALA H H 1 8.52 . . 1 . . . . . . . . 4743 1 292 . 1 1 48 48 ALA HA H 1 4.73 . . 1 . . . . . . . . 4743 1 293 . 1 1 48 48 ALA HB1 H 1 1.57 . . 1 . . . . . . . . 4743 1 294 . 1 1 48 48 ALA HB2 H 1 1.57 . . 1 . . . . . . . . 4743 1 295 . 1 1 48 48 ALA HB3 H 1 1.57 . . 1 . . . . . . . . 4743 1 296 . 1 1 49 49 CYS H H 1 6.53 . . 1 . . . . . . . . 4743 1 297 . 1 1 49 49 CYS HA H 1 5.47 . . 1 . . . . . . . . 4743 1 298 . 1 1 49 49 CYS HB2 H 1 3.41 . . 2 . . . . . . . . 4743 1 299 . 1 1 49 49 CYS HB3 H 1 1.99 . . 1 . . . . . . . . 4743 1 300 . 1 1 50 50 LYS H H 1 7.30 . . 1 . . . . . . . . 4743 1 301 . 1 1 50 50 LYS HA H 1 2.32 . . 1 . . . . . . . . 4743 1 302 . 1 1 50 50 LYS HB2 H 1 1.01 . . 2 . . . . . . . . 4743 1 303 . 1 1 50 50 LYS HB3 H 1 0.69 . . 2 . . . . . . . . 4743 1 304 . 1 1 51 51 THR H H 1 8.36 . . 1 . . . . . . . . 4743 1 305 . 1 1 51 51 THR HA H 1 3.94 . . 1 . . . . . . . . 4743 1 306 . 1 1 51 51 THR HB H 1 3.36 . . 1 . . . . . . . . 4743 1 307 . 1 1 51 51 THR HG21 H 1 1.08 . . 1 . . . . . . . . 4743 1 308 . 1 1 51 51 THR HG22 H 1 1.08 . . 1 . . . . . . . . 4743 1 309 . 1 1 51 51 THR HG23 H 1 1.08 . . 1 . . . . . . . . 4743 1 310 . 1 1 52 52 CYS H H 1 7.62 . . 1 . . . . . . . . 4743 1 311 . 1 1 52 52 CYS HA H 1 4.22 . . 1 . . . . . . . . 4743 1 312 . 1 1 52 52 CYS HB2 H 1 2.64 . . 2 . . . . . . . . 4743 1 313 . 1 1 52 52 CYS HB3 H 1 3.80 . . 2 . . . . . . . . 4743 1 314 . 1 1 53 53 HIS H H 1 5.75 . . 1 . . . . . . . . 4743 1 315 . 1 1 53 53 HIS HA H 1 3.80 . . 1 . . . . . . . . 4743 1 316 . 1 1 53 53 HIS HB2 H 1 1.42 . . 1 . . . . . . . . 4743 1 317 . 1 1 53 53 HIS HB3 H 1 1.42 . . 1 . . . . . . . . 4743 1 318 . 1 1 53 53 HIS HD1 H 1 9.61 . . 1 . . . . . . . . 4743 1 319 . 1 1 53 53 HIS HE1 H 1 0.72 . . 1 . . . . . . . . 4743 1 320 . 1 1 54 54 LYS H H 1 7.43 . . 1 . . . . . . . . 4743 1 321 . 1 1 54 54 LYS HA H 1 3.71 . . 1 . . . . . . . . 4743 1 322 . 1 1 54 54 LYS HB2 H 1 1.80 . . 2 . . . . . . . . 4743 1 323 . 1 1 54 54 LYS HB3 H 1 1.71 . . 2 . . . . . . . . 4743 1 324 . 1 1 54 54 LYS HG2 H 1 0.69 . . 2 . . . . . . . . 4743 1 325 . 1 1 54 54 LYS HG3 H 1 1.30 . . 2 . . . . . . . . 4743 1 326 . 1 1 54 54 LYS HD2 H 1 1.55 . . 2 . . . . . . . . 4743 1 327 . 1 1 54 54 LYS HD3 H 1 1.43 . . 2 . . . . . . . . 4743 1 328 . 1 1 54 54 LYS HE2 H 1 3.37 . . 1 . . . . . . . . 4743 1 329 . 1 1 54 54 LYS HE3 H 1 3.37 . . 1 . . . . . . . . 4743 1 330 . 1 1 55 55 SER H H 1 7.61 . . 1 . . . . . . . . 4743 1 331 . 1 1 55 55 SER HA H 1 4.63 . . 1 . . . . . . . . 4743 1 332 . 1 1 55 55 SER HB2 H 1 3.98 . . 2 . . . . . . . . 4743 1 333 . 1 1 55 55 SER HB3 H 1 4.04 . . 2 . . . . . . . . 4743 1 334 . 1 1 56 56 ASN H H 1 7.48 . . 1 . . . . . . . . 4743 1 335 . 1 1 56 56 ASN HA H 1 5.10 . . 1 . . . . . . . . 4743 1 336 . 1 1 56 56 ASN HB2 H 1 3.25 . . 1 . . . . . . . . 4743 1 337 . 1 1 56 56 ASN HB3 H 1 3.25 . . 1 . . . . . . . . 4743 1 338 . 1 1 56 56 ASN HD21 H 1 8.30 . . 2 . . . . . . . . 4743 1 339 . 1 1 56 56 ASN HD22 H 1 6.88 . . 2 . . . . . . . . 4743 1 340 . 1 1 57 57 ASN H H 1 8.60 . . 1 . . . . . . . . 4743 1 341 . 1 1 57 57 ASN HA H 1 4.72 . . 1 . . . . . . . . 4743 1 342 . 1 1 57 57 ASN HB2 H 1 3.20 . . 2 . . . . . . . . 4743 1 343 . 1 1 57 57 ASN HB3 H 1 2.90 . . 2 . . . . . . . . 4743 1 344 . 1 1 57 57 ASN HD21 H 1 7.83 . . 2 . . . . . . . . 4743 1 345 . 1 1 57 57 ASN HD22 H 1 7.07 . . 2 . . . . . . . . 4743 1 346 . 1 1 59 59 PRO HA H 1 4.20 . . 1 . . . . . . . . 4743 1 347 . 1 1 60 60 THR H H 1 8.52 . . 1 . . . . . . . . 4743 1 348 . 1 1 60 60 THR HA H 1 4.29 . . 1 . . . . . . . . 4743 1 349 . 1 1 60 60 THR HG21 H 1 0.69 . . 1 . . . . . . . . 4743 1 350 . 1 1 60 60 THR HG22 H 1 0.69 . . 1 . . . . . . . . 4743 1 351 . 1 1 60 60 THR HG23 H 1 0.69 . . 1 . . . . . . . . 4743 1 352 . 1 1 61 61 LYS H H 1 8.10 . . 1 . . . . . . . . 4743 1 353 . 1 1 61 61 LYS HA H 1 4.91 . . 1 . . . . . . . . 4743 1 354 . 1 1 61 61 LYS HB2 H 1 1.84 . . 1 . . . . . . . . 4743 1 355 . 1 1 61 61 LYS HB3 H 1 1.84 . . 1 . . . . . . . . 4743 1 356 . 1 1 61 61 LYS HG2 H 1 1.64 . . 1 . . . . . . . . 4743 1 357 . 1 1 61 61 LYS HG3 H 1 1.64 . . 1 . . . . . . . . 4743 1 358 . 1 1 61 61 LYS HD2 H 1 2.07 . . 1 . . . . . . . . 4743 1 359 . 1 1 61 61 LYS HD3 H 1 2.07 . . 1 . . . . . . . . 4743 1 360 . 1 1 62 62 CYS H H 1 8.86 . . 1 . . . . . . . . 4743 1 361 . 1 1 62 62 CYS HA H 1 5.07 . . 1 . . . . . . . . 4743 1 362 . 1 1 62 62 CYS HB2 H 1 2.73 . . 2 . . . . . . . . 4743 1 363 . 1 1 62 62 CYS HB3 H 1 2.53 . . 2 . . . . . . . . 4743 1 364 . 1 1 63 63 GLY H H 1 8.87 . . 1 . . . . . . . . 4743 1 365 . 1 1 63 63 GLY HA2 H 1 4.09 . . 2 . . . . . . . . 4743 1 366 . 1 1 63 63 GLY HA3 H 1 3.50 . . 2 . . . . . . . . 4743 1 367 . 1 1 64 64 GLY H H 1 8.10 . . 1 . . . . . . . . 4743 1 368 . 1 1 64 64 GLY HA2 H 1 4.10 . . 2 . . . . . . . . 4743 1 369 . 1 1 64 64 GLY HA3 H 1 3.63 . . 2 . . . . . . . . 4743 1 370 . 1 1 65 65 CYS H H 1 6.34 . . 1 . . . . . . . . 4743 1 371 . 1 1 65 65 CYS HA H 1 4.95 . . 1 . . . . . . . . 4743 1 372 . 1 1 65 65 CYS HB2 H 1 2.42 . . 2 . . . . . . . . 4743 1 373 . 1 1 65 65 CYS HB3 H 1 1.50 . . 2 . . . . . . . . 4743 1 374 . 1 1 66 66 HIS H H 1 7.03 . . 1 . . . . . . . . 4743 1 375 . 1 1 66 66 HIS HA H 1 2.74 . . 1 . . . . . . . . 4743 1 376 . 1 1 66 66 HIS HB2 H 1 0.82 . . 2 . . . . . . . . 4743 1 377 . 1 1 66 66 HIS HB3 H 1 0.78 . . 2 . . . . . . . . 4743 1 378 . 1 1 66 66 HIS HD1 H 1 9.34 . . 1 . . . . . . . . 4743 1 379 . 1 1 66 66 HIS HE1 H 1 1.01 . . 1 . . . . . . . . 4743 1 380 . 1 1 67 67 ILE H H 1 7.35 . . 1 . . . . . . . . 4743 1 381 . 1 1 67 67 ILE HA H 1 3.92 . . 1 . . . . . . . . 4743 1 382 . 1 1 67 67 ILE HB H 1 1.80 . . 1 . . . . . . . . 4743 1 383 . 1 1 67 67 ILE HG12 H 1 1.30 . . 1 . . . . . . . . 4743 1 384 . 1 1 67 67 ILE HG13 H 1 1.30 . . 1 . . . . . . . . 4743 1 385 . 1 1 67 67 ILE HG21 H 1 0.80 . . 1 . . . . . . . . 4743 1 386 . 1 1 67 67 ILE HG22 H 1 0.80 . . 1 . . . . . . . . 4743 1 387 . 1 1 67 67 ILE HG23 H 1 0.80 . . 1 . . . . . . . . 4743 1 388 . 1 1 67 67 ILE HD11 H 1 0.73 . . 1 . . . . . . . . 4743 1 389 . 1 1 67 67 ILE HD12 H 1 0.73 . . 1 . . . . . . . . 4743 1 390 . 1 1 67 67 ILE HD13 H 1 0.73 . . 1 . . . . . . . . 4743 1 391 . 1 1 68 68 LYS H H 1 7.82 . . 1 . . . . . . . . 4743 1 392 . 1 1 68 68 LYS HA H 1 3.91 . . 1 . . . . . . . . 4743 1 393 . 1 1 68 68 LYS HB2 H 1 1.52 . . 1 . . . . . . . . 4743 1 394 . 1 1 68 68 LYS HB3 H 1 1.52 . . 1 . . . . . . . . 4743 1 395 . 1 1 68 68 LYS HG2 H 1 1.23 . . 1 . . . . . . . . 4743 1 396 . 1 1 68 68 LYS HG3 H 1 1.23 . . 1 . . . . . . . . 4743 1 397 . 1 1 68 68 LYS HD2 H 1 1.59 . . 1 . . . . . . . . 4743 1 398 . 1 1 68 68 LYS HD3 H 1 1.59 . . 1 . . . . . . . . 4743 1 399 . 1 1 68 68 LYS HE2 H 1 2.84 . . 1 . . . . . . . . 4743 1 400 . 1 1 68 68 LYS HE3 H 1 2.84 . . 1 . . . . . . . . 4743 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 4743 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID . _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 . . 2 $sample_2 . 4743 2 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 . 2 2 1 1 HEC HMB H 1 3.58 . . . . . . . . . . . 4743 2 2 . 2 2 1 1 HEC HAB H 1 5.44 . . . . . . . . . . . 4743 2 3 . 2 2 1 1 HEC HBB H 1 2.10 . . . . . . . . . . . 4743 2 4 . 2 2 1 1 HEC HHB H 1 8.95 . . . . . . . . . . . 4743 2 5 . 2 2 1 1 HEC HMC H 1 3.31 . . . . . . . . . . . 4743 2 6 . 2 2 1 1 HEC HAC H 1 6.27 . . . . . . . . . . . 4743 2 7 . 2 2 1 1 HEC HBC H 1 1.49 . . . . . . . . . . . 4743 2 8 . 2 2 1 1 HEC HHC H 1 9.38 . . . . . . . . . . . 4743 2 9 . 2 2 1 1 HEC HMD H 1 3.44 . . . . . . . . . . . 4743 2 10 . 2 2 1 1 HEC 1HAD H 1 4.56 . . . . . . . . . . . 4743 2 11 . 2 2 1 1 HEC 1HBD H 1 4.68 . . . . . . . . . . . 4743 2 12 . 2 2 1 1 HEC HHD H 1 9.37 . . . . . . . . . . . 4743 2 13 . 2 2 1 1 HEC HMA H 1 3.25 . . . . . . . . . . . 4743 2 14 . 2 2 1 1 HEC HHA H 1 9.34 . . . . . . . . . . . 4743 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 4743 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID . _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 . . 2 $sample_2 . 4743 3 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 . 3 2 1 1 HEC HMB H 1 4.18 . . . . . . . . . . . 4743 3 2 . 3 2 1 1 HEC HAB H 1 6.40 . . . . . . . . . . . 4743 3 3 . 3 2 1 1 HEC HBB H 1 1.56 . . . . . . . . . . . 4743 3 4 . 3 2 1 1 HEC HHB H 1 10.33 . . . . . . . . . . . 4743 3 5 . 3 2 1 1 HEC HMC H 1 4.10 . . . . . . . . . . . 4743 3 6 . 3 2 1 1 HEC HAC H 1 6.53 . . . . . . . . . . . 4743 3 7 . 3 2 1 1 HEC HBC H 1 2.98 . . . . . . . . . . . 4743 3 8 . 3 2 1 1 HEC HHC H 1 9.76 . . . . . . . . . . . 4743 3 9 . 3 2 1 1 HEC HMD H 1 3.54 . . . . . . . . . . . 4743 3 10 . 3 2 1 1 HEC 1HAD H 1 3.93 . . . . . . . . . . . 4743 3 11 . 3 2 1 1 HEC 1HBD H 1 1.84 . . . . . . . . . . . 4743 3 12 . 3 2 1 1 HEC HHD H 1 9.51 . . . . . . . . . . . 4743 3 13 . 3 2 1 1 HEC 1HAA H 1 4.49 . . . . . . . . . . . 4743 3 14 . 3 2 1 1 HEC 1HBA H 1 4.08 . . . . . . . . . . . 4743 3 15 . 3 2 1 1 HEC 2HAA H 1 3.31 . . . . . . . . . . . 4743 3 16 . 3 2 1 1 HEC 2HBA H 1 3.79 . . . . . . . . . . . 4743 3 17 . 3 2 1 1 HEC HMA H 1 3.97 . . . . . . . . . . . 4743 3 18 . 3 2 1 1 HEC HHA H 1 10.18 . . . . . . . . . . . 4743 3 stop_ save_ ################################### # 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_4 _Assigned_chem_shift_list.Entry_ID 4743 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID . _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 . . 2 $sample_2 . 4743 4 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 . 4 2 1 1 HEC HMB H 1 3.63 . . . . . . . . . . . 4743 4 2 . 4 2 1 1 HEC HAB H 1 5.83 . . . . . . . . . . . 4743 4 3 . 4 2 1 1 HEC HBB H 1 2.16 . . . . . . . . . . . 4743 4 4 . 4 2 1 1 HEC HHB H 1 9.05 . . . . . . . . . . . 4743 4 5 . 4 2 1 1 HEC HMC H 1 3.02 . . . . . . . . . . . 4743 4 6 . 4 2 1 1 HEC HAC H 1 6.03 . . . . . . . . . . . 4743 4 7 . 4 2 1 1 HEC HBC H 1 1.17 . . . . . . . . . . . 4743 4 8 . 4 2 1 1 HEC HHC H 1 9.09 . . . . . . . . . . . 4743 4 9 . 4 2 1 1 HEC HMD H 1 3.09 . . . . . . . . . . . 4743 4 10 . 4 2 1 1 HEC 1HAD H 1 3.71 . . . . . . . . . . . 4743 4 11 . 4 2 1 1 HEC 1HBD H 1 2.95 . . . . . . . . . . . 4743 4 12 . 4 2 1 1 HEC 2HAD H 1 4.00 . . . . . . . . . . . 4743 4 13 . 4 2 1 1 HEC HHD H 1 9.47 . . . . . . . . . . . 4743 4 14 . 4 2 1 1 HEC 1HAA H 1 4.54 . . . . . . . . . . . 4743 4 15 . 4 2 1 1 HEC 1HBA H 1 3.07 . . . . . . . . . . . 4743 4 16 . 4 2 1 1 HEC HMA H 1 3.47 . . . . . . . . . . . 4743 4 17 . 4 2 1 1 HEC HHA H 1 9.45 . . . . . . . . . . . 4743 4 stop_ save_