################################### # 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 937 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 937 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 PHE HA H 1 4.28 . . 1 . . . . . . . . 937 1 2 . 1 1 1 1 PHE HB2 H 1 3.14 . . 1 . . . . . . . . 937 1 3 . 1 1 1 1 PHE HB3 H 1 3.14 . . 1 . . . . . . . . 937 1 4 . 1 1 1 1 PHE HD1 H 1 7.26 . . 1 . . . . . . . . 937 1 5 . 1 1 1 1 PHE HD2 H 1 7.26 . . 1 . . . . . . . . 937 1 6 . 1 1 1 1 PHE HE1 H 1 7.38 . . 1 . . . . . . . . 937 1 7 . 1 1 1 1 PHE HE2 H 1 7.38 . . 1 . . . . . . . . 937 1 8 . 1 1 1 1 PHE HZ H 1 7.38 . . 1 . . . . . . . . 937 1 9 . 1 1 2 2 VAL H H 1 8.16 . . 1 . . . . . . . . 937 1 10 . 1 1 2 2 VAL HA H 1 4.09 . . 1 . . . . . . . . 937 1 11 . 1 1 2 2 VAL HB H 1 1.88 . . 1 . . . . . . . . 937 1 12 . 1 1 2 2 VAL HG11 H 1 .94 . . 2 . . . . . . . . 937 1 13 . 1 1 2 2 VAL HG12 H 1 .94 . . 2 . . . . . . . . 937 1 14 . 1 1 2 2 VAL HG13 H 1 .94 . . 2 . . . . . . . . 937 1 15 . 1 1 2 2 VAL HG21 H 1 .96 . . 2 . . . . . . . . 937 1 16 . 1 1 2 2 VAL HG22 H 1 .96 . . 2 . . . . . . . . 937 1 17 . 1 1 2 2 VAL HG23 H 1 .96 . . 2 . . . . . . . . 937 1 18 . 1 1 3 3 ASN H H 1 8.52 . . 1 . . . . . . . . 937 1 19 . 1 1 3 3 ASN HA H 1 4.68 . . 1 . . . . . . . . 937 1 20 . 1 1 3 3 ASN HB2 H 1 2.71 . . 1 . . . . . . . . 937 1 21 . 1 1 3 3 ASN HB3 H 1 2.71 . . 1 . . . . . . . . 937 1 22 . 1 1 3 3 ASN HD21 H 1 6.69 . . 2 . . . . . . . . 937 1 23 . 1 1 3 3 ASN HD22 H 1 7.49 . . 2 . . . . . . . . 937 1 24 . 1 1 4 4 GLN H H 1 8.41 . . 1 . . . . . . . . 937 1 25 . 1 1 4 4 GLN HA H 1 4.45 . . 1 . . . . . . . . 937 1 26 . 1 1 4 4 GLN HB2 H 1 1.87 . . 1 . . . . . . . . 937 1 27 . 1 1 4 4 GLN HB3 H 1 1.87 . . 1 . . . . . . . . 937 1 28 . 1 1 4 4 GLN HG2 H 1 2.23 . . 2 . . . . . . . . 937 1 29 . 1 1 4 4 GLN HG3 H 1 2.07 . . 2 . . . . . . . . 937 1 30 . 1 1 4 4 GLN HE21 H 1 6.77 . . 2 . . . . . . . . 937 1 31 . 1 1 4 4 GLN HE22 H 1 7.36 . . 2 . . . . . . . . 937 1 32 . 1 1 5 5 HIS H H 1 8.69 . . 1 . . . . . . . . 937 1 33 . 1 1 5 5 HIS HA H 1 4.5 . . 1 . . . . . . . . 937 1 34 . 1 1 5 5 HIS HB2 H 1 3.25 . . 2 . . . . . . . . 937 1 35 . 1 1 5 5 HIS HB3 H 1 3.54 . . 2 . . . . . . . . 937 1 36 . 1 1 5 5 HIS HD2 H 1 7.33 . . 1 . . . . . . . . 937 1 37 . 1 1 5 5 HIS HE1 H 1 8.59 . . 1 . . . . . . . . 937 1 38 . 1 1 6 6 LEU H H 1 8.95 . . 1 . . . . . . . . 937 1 39 . 1 1 6 6 LEU HA H 1 4.47 . . 1 . . . . . . . . 937 1 40 . 1 1 6 6 LEU HB2 H 1 1.73 . . 1 . . . . . . . . 937 1 41 . 1 1 6 6 LEU HB3 H 1 1.73 . . 1 . . . . . . . . 937 1 42 . 1 1 6 6 LEU HG H 1 1.6 . . 1 . . . . . . . . 937 1 43 . 1 1 6 6 LEU HD11 H 1 .71 . . 2 . . . . . . . . 937 1 44 . 1 1 6 6 LEU HD12 H 1 .71 . . 2 . . . . . . . . 937 1 45 . 1 1 6 6 LEU HD13 H 1 .71 . . 2 . . . . . . . . 937 1 46 . 1 1 6 6 LEU HD21 H 1 .87 . . 2 . . . . . . . . 937 1 47 . 1 1 6 6 LEU HD22 H 1 .87 . . 2 . . . . . . . . 937 1 48 . 1 1 6 6 LEU HD23 H 1 .87 . . 2 . . . . . . . . 937 1 49 . 1 1 7 7 CYS H H 1 8.4 . . 1 . . . . . . . . 937 1 50 . 1 1 7 7 CYS HA H 1 4.97 . . 1 . . . . . . . . 937 1 51 . 1 1 7 7 CYS HB2 H 1 2.96 . . 2 . . . . . . . . 937 1 52 . 1 1 7 7 CYS HB3 H 1 3.25 . . 2 . . . . . . . . 937 1 53 . 1 1 8 8 GLY H H 1 9.28 . . 1 . . . . . . . . 937 1 54 . 1 1 8 8 GLY HA2 H 1 3.83 . . 2 . . . . . . . . 937 1 55 . 1 1 8 8 GLY HA3 H 1 4.02 . . 2 . . . . . . . . 937 1 56 . 1 1 9 9 SER H H 1 9.19 . . 1 . . . . . . . . 937 1 57 . 1 1 9 9 SER HA H 1 4.14 . . 1 . . . . . . . . 937 1 58 . 1 1 9 9 SER HB2 H 1 3.88 . . 1 . . . . . . . . 937 1 59 . 1 1 9 9 SER HB3 H 1 3.88 . . 1 . . . . . . . . 937 1 60 . 1 1 10 10 HIS H H 1 8.07 . . 1 . . . . . . . . 937 1 61 . 1 1 10 10 HIS HA H 1 4.5 . . 1 . . . . . . . . 937 1 62 . 1 1 10 10 HIS HB2 H 1 3.26 . . 2 . . . . . . . . 937 1 63 . 1 1 10 10 HIS HB3 H 1 3.59 . . 2 . . . . . . . . 937 1 64 . 1 1 10 10 HIS HD2 H 1 7.44 . . 1 . . . . . . . . 937 1 65 . 1 1 10 10 HIS HE1 H 1 8.65 . . 1 . . . . . . . . 937 1 66 . 1 1 11 11 LEU H H 1 7.89 . . 1 . . . . . . . . 937 1 67 . 1 1 11 11 LEU HA H 1 4.11 . . 1 . . . . . . . . 937 1 68 . 1 1 11 11 LEU HB2 H 1 1.93 . . 1 . . . . . . . . 937 1 69 . 1 1 11 11 LEU HB3 H 1 1.93 . . 1 . . . . . . . . 937 1 70 . 1 1 11 11 LEU HG H 1 1.7 . . 1 . . . . . . . . 937 1 71 . 1 1 11 11 LEU HD11 H 1 .74 . . 2 . . . . . . . . 937 1 72 . 1 1 11 11 LEU HD12 H 1 .74 . . 2 . . . . . . . . 937 1 73 . 1 1 11 11 LEU HD13 H 1 .74 . . 2 . . . . . . . . 937 1 74 . 1 1 11 11 LEU HD21 H 1 .9 . . 2 . . . . . . . . 937 1 75 . 1 1 11 11 LEU HD22 H 1 .9 . . 2 . . . . . . . . 937 1 76 . 1 1 11 11 LEU HD23 H 1 .9 . . 2 . . . . . . . . 937 1 77 . 1 1 12 12 VAL H H 1 7.17 . . 1 . . . . . . . . 937 1 78 . 1 1 12 12 VAL HA H 1 3.33 . . 1 . . . . . . . . 937 1 79 . 1 1 12 12 VAL HB H 1 2.05 . . 1 . . . . . . . . 937 1 80 . 1 1 12 12 VAL HG11 H 1 .98 . . 1 . . . . . . . . 937 1 81 . 1 1 12 12 VAL HG12 H 1 .98 . . 1 . . . . . . . . 937 1 82 . 1 1 12 12 VAL HG13 H 1 .98 . . 1 . . . . . . . . 937 1 83 . 1 1 12 12 VAL HG21 H 1 .98 . . 1 . . . . . . . . 937 1 84 . 1 1 12 12 VAL HG22 H 1 .98 . . 1 . . . . . . . . 937 1 85 . 1 1 12 12 VAL HG23 H 1 .98 . . 1 . . . . . . . . 937 1 86 . 1 1 13 13 GLU H H 1 7.88 . . 1 . . . . . . . . 937 1 87 . 1 1 13 13 GLU HA H 1 4.15 . . 1 . . . . . . . . 937 1 88 . 1 1 13 13 GLU HB2 H 1 2.05 . . 2 . . . . . . . . 937 1 89 . 1 1 13 13 GLU HB3 H 1 2.17 . . 2 . . . . . . . . 937 1 90 . 1 1 13 13 GLU HG2 H 1 2.6 . . 1 . . . . . . . . 937 1 91 . 1 1 13 13 GLU HG3 H 1 2.6 . . 1 . . . . . . . . 937 1 92 . 1 1 14 14 ALA H H 1 7.67 . . 1 . . . . . . . . 937 1 93 . 1 1 14 14 ALA HA H 1 4.1 . . 1 . . . . . . . . 937 1 94 . 1 1 14 14 ALA HB1 H 1 1.47 . . 1 . . . . . . . . 937 1 95 . 1 1 14 14 ALA HB2 H 1 1.47 . . 1 . . . . . . . . 937 1 96 . 1 1 14 14 ALA HB3 H 1 1.47 . . 1 . . . . . . . . 937 1 97 . 1 1 15 15 LEU H H 1 8.06 . . 1 . . . . . . . . 937 1 98 . 1 1 15 15 LEU HA H 1 3.85 . . 1 . . . . . . . . 937 1 99 . 1 1 15 15 LEU HB2 H 1 1.45 . . 1 . . . . . . . . 937 1 100 . 1 1 15 15 LEU HB3 H 1 1.45 . . 1 . . . . . . . . 937 1 101 . 1 1 15 15 LEU HG H 1 1.32 . . 1 . . . . . . . . 937 1 102 . 1 1 15 15 LEU HD11 H 1 .4 . . 2 . . . . . . . . 937 1 103 . 1 1 15 15 LEU HD12 H 1 .4 . . 2 . . . . . . . . 937 1 104 . 1 1 15 15 LEU HD13 H 1 .4 . . 2 . . . . . . . . 937 1 105 . 1 1 15 15 LEU HD21 H 1 .65 . . 2 . . . . . . . . 937 1 106 . 1 1 15 15 LEU HD22 H 1 .65 . . 2 . . . . . . . . 937 1 107 . 1 1 15 15 LEU HD23 H 1 .65 . . 2 . . . . . . . . 937 1 108 . 1 1 16 16 TYR H H 1 8.15 . . 1 . . . . . . . . 937 1 109 . 1 1 16 16 TYR HA H 1 4.28 . . 1 . . . . . . . . 937 1 110 . 1 1 16 16 TYR HB2 H 1 3.12 . . 1 . . . . . . . . 937 1 111 . 1 1 16 16 TYR HB3 H 1 3.12 . . 1 . . . . . . . . 937 1 112 . 1 1 16 16 TYR HD1 H 1 7.18 . . 1 . . . . . . . . 937 1 113 . 1 1 16 16 TYR HD2 H 1 7.18 . . 1 . . . . . . . . 937 1 114 . 1 1 16 16 TYR HE1 H 1 6.81 . . 1 . . . . . . . . 937 1 115 . 1 1 16 16 TYR HE2 H 1 6.81 . . 1 . . . . . . . . 937 1 116 . 1 1 17 17 LEU H H 1 7.71 . . 1 . . . . . . . . 937 1 117 . 1 1 17 17 LEU HA H 1 4.07 . . 1 . . . . . . . . 937 1 118 . 1 1 17 17 LEU HB2 H 1 1.92 . . 1 . . . . . . . . 937 1 119 . 1 1 17 17 LEU HB3 H 1 1.92 . . 1 . . . . . . . . 937 1 120 . 1 1 17 17 LEU HG H 1 1.7 . . 1 . . . . . . . . 937 1 121 . 1 1 17 17 LEU HD11 H 1 .92 . . 1 . . . . . . . . 937 1 122 . 1 1 17 17 LEU HD12 H 1 .92 . . 1 . . . . . . . . 937 1 123 . 1 1 17 17 LEU HD13 H 1 .92 . . 1 . . . . . . . . 937 1 124 . 1 1 17 17 LEU HD21 H 1 .92 . . 1 . . . . . . . . 937 1 125 . 1 1 17 17 LEU HD22 H 1 .92 . . 1 . . . . . . . . 937 1 126 . 1 1 17 17 LEU HD23 H 1 .92 . . 1 . . . . . . . . 937 1 127 . 1 1 18 18 VAL H H 1 8.35 . . 1 . . . . . . . . 937 1 128 . 1 1 18 18 VAL HA H 1 3.83 . . 1 . . . . . . . . 937 1 129 . 1 1 18 18 VAL HB H 1 2.04 . . 1 . . . . . . . . 937 1 130 . 1 1 18 18 VAL HG11 H 1 .84 . . 2 . . . . . . . . 937 1 131 . 1 1 18 18 VAL HG12 H 1 .84 . . 2 . . . . . . . . 937 1 132 . 1 1 18 18 VAL HG13 H 1 .84 . . 2 . . . . . . . . 937 1 133 . 1 1 18 18 VAL HG21 H 1 .98 . . 2 . . . . . . . . 937 1 134 . 1 1 18 18 VAL HG22 H 1 .98 . . 2 . . . . . . . . 937 1 135 . 1 1 18 18 VAL HG23 H 1 .98 . . 2 . . . . . . . . 937 1 136 . 1 1 19 19 CYS H H 1 8.66 . . 1 . . . . . . . . 937 1 137 . 1 1 19 19 CYS HA H 1 4.77 . . 1 . . . . . . . . 937 1 138 . 1 1 19 19 CYS HB2 H 1 2.92 . . 2 . . . . . . . . 937 1 139 . 1 1 19 19 CYS HB3 H 1 3.25 . . 2 . . . . . . . . 937 1 140 . 1 1 20 20 GLY H H 1 7.73 . . 1 . . . . . . . . 937 1 141 . 1 1 20 20 GLY HA2 H 1 3.87 . . 2 . . . . . . . . 937 1 142 . 1 1 20 20 GLY HA3 H 1 3.95 . . 2 . . . . . . . . 937 1 143 . 1 1 21 21 GLU H H 1 8.57 . . 1 . . . . . . . . 937 1 144 . 1 1 21 21 GLU HA H 1 4.22 . . 1 . . . . . . . . 937 1 145 . 1 1 21 21 GLU HB2 H 1 2.12 . . 2 . . . . . . . . 937 1 146 . 1 1 21 21 GLU HB3 H 1 2.22 . . 2 . . . . . . . . 937 1 147 . 1 1 21 21 GLU HG2 H 1 2.5 . . 1 . . . . . . . . 937 1 148 . 1 1 21 21 GLU HG3 H 1 2.5 . . 1 . . . . . . . . 937 1 149 . 1 1 22 22 ARG H H 1 8.09 . . 1 . . . . . . . . 937 1 150 . 1 1 22 22 ARG HA H 1 4.19 . . 1 . . . . . . . . 937 1 151 . 1 1 22 22 ARG HB2 H 1 1.95 . . 1 . . . . . . . . 937 1 152 . 1 1 22 22 ARG HB3 H 1 1.95 . . 1 . . . . . . . . 937 1 153 . 1 1 22 22 ARG HG2 H 1 1.78 . . 1 . . . . . . . . 937 1 154 . 1 1 22 22 ARG HG3 H 1 1.78 . . 1 . . . . . . . . 937 1 155 . 1 1 22 22 ARG HD2 H 1 3.27 . . 1 . . . . . . . . 937 1 156 . 1 1 22 22 ARG HD3 H 1 3.27 . . 1 . . . . . . . . 937 1 157 . 1 1 22 22 ARG HE H 1 7.12 . . 1 . . . . . . . . 937 1 158 . 1 1 23 23 GLY H H 1 7.65 . . 1 . . . . . . . . 937 1 159 . 1 1 23 23 GLY HA2 H 1 3.78 . . 2 . . . . . . . . 937 1 160 . 1 1 23 23 GLY HA3 H 1 3.99 . . 2 . . . . . . . . 937 1 161 . 1 1 24 24 PHE H H 1 7.68 . . 1 . . . . . . . . 937 1 162 . 1 1 24 24 PHE HA H 1 4.97 . . 1 . . . . . . . . 937 1 163 . 1 1 24 24 PHE HB2 H 1 2.88 . . 2 . . . . . . . . 937 1 164 . 1 1 24 24 PHE HB3 H 1 3.09 . . 2 . . . . . . . . 937 1 165 . 1 1 24 24 PHE HD1 H 1 6.84 . . 1 . . . . . . . . 937 1 166 . 1 1 24 24 PHE HD2 H 1 6.84 . . 1 . . . . . . . . 937 1 167 . 1 1 24 24 PHE HE1 H 1 7.09 . . 1 . . . . . . . . 937 1 168 . 1 1 24 24 PHE HE2 H 1 7.09 . . 1 . . . . . . . . 937 1 169 . 1 1 24 24 PHE HZ H 1 7.2 . . 1 . . . . . . . . 937 1 170 . 1 1 25 25 PHE H H 1 8.37 . . 1 . . . . . . . . 937 1 171 . 1 1 25 25 PHE HA H 1 4.76 . . 1 . . . . . . . . 937 1 172 . 1 1 25 25 PHE HB2 H 1 3.16 . . 1 . . . . . . . . 937 1 173 . 1 1 25 25 PHE HB3 H 1 3.16 . . 1 . . . . . . . . 937 1 174 . 1 1 25 25 PHE HD1 H 1 7.23 . . 1 . . . . . . . . 937 1 175 . 1 1 25 25 PHE HD2 H 1 7.23 . . 1 . . . . . . . . 937 1 176 . 1 1 25 25 PHE HE1 H 1 7.29 . . 1 . . . . . . . . 937 1 177 . 1 1 25 25 PHE HE2 H 1 7.29 . . 1 . . . . . . . . 937 1 178 . 1 1 25 25 PHE HZ H 1 7.38 . . 1 . . . . . . . . 937 1 stop_ save_