################################### # 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 1632 _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 . 1632 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 GLY HA2 H 1 4.11 . . 2 . . . . . . . . 1632 1 2 . 1 1 1 1 GLY HA3 H 1 3.58 . . 2 . . . . . . . . 1632 1 3 . 1 1 2 2 ILE H H 1 8.48 . . 1 . . . . . . . . 1632 1 4 . 1 1 2 2 ILE HA H 1 3.91 . . 1 . . . . . . . . 1632 1 5 . 1 1 2 2 ILE HB H 1 1.16 . . 1 . . . . . . . . 1632 1 6 . 1 1 2 2 ILE HG12 H 1 .94 . . 2 . . . . . . . . 1632 1 7 . 1 1 2 2 ILE HG13 H 1 1.16 . . 2 . . . . . . . . 1632 1 8 . 1 1 2 2 ILE HG21 H 1 .72 . . 1 . . . . . . . . 1632 1 9 . 1 1 2 2 ILE HG22 H 1 .72 . . 1 . . . . . . . . 1632 1 10 . 1 1 2 2 ILE HG23 H 1 .72 . . 1 . . . . . . . . 1632 1 11 . 1 1 2 2 ILE HD11 H 1 .58 . . 1 . . . . . . . . 1632 1 12 . 1 1 2 2 ILE HD12 H 1 .58 . . 1 . . . . . . . . 1632 1 13 . 1 1 2 2 ILE HD13 H 1 .58 . . 1 . . . . . . . . 1632 1 14 . 1 1 3 3 VAL H H 1 8.1 . . 1 . . . . . . . . 1632 1 15 . 1 1 3 3 VAL HA H 1 3.6 . . 1 . . . . . . . . 1632 1 16 . 1 1 3 3 VAL HB H 1 1.88 . . 1 . . . . . . . . 1632 1 17 . 1 1 3 3 VAL HG11 H 1 .84 . . 2 . . . . . . . . 1632 1 18 . 1 1 3 3 VAL HG12 H 1 .84 . . 2 . . . . . . . . 1632 1 19 . 1 1 3 3 VAL HG13 H 1 .84 . . 2 . . . . . . . . 1632 1 20 . 1 1 3 3 VAL HG21 H 1 .88 . . 2 . . . . . . . . 1632 1 21 . 1 1 3 3 VAL HG22 H 1 .88 . . 2 . . . . . . . . 1632 1 22 . 1 1 3 3 VAL HG23 H 1 .88 . . 2 . . . . . . . . 1632 1 23 . 1 1 4 4 GLU H H 1 8.1 . . 1 . . . . . . . . 1632 1 24 . 1 1 4 4 GLU HA H 1 4.19 . . 1 . . . . . . . . 1632 1 25 . 1 1 4 4 GLU HB2 H 1 2.03 . . 1 . . . . . . . . 1632 1 26 . 1 1 4 4 GLU HB3 H 1 2.03 . . 1 . . . . . . . . 1632 1 27 . 1 1 4 4 GLU HG2 H 1 2.41 . . 2 . . . . . . . . 1632 1 28 . 1 1 4 4 GLU HG3 H 1 2.47 . . 2 . . . . . . . . 1632 1 29 . 1 1 5 5 GLN H H 1 8.25 . . 1 . . . . . . . . 1632 1 30 . 1 1 5 5 GLN HA H 1 4.04 . . 1 . . . . . . . . 1632 1 31 . 1 1 5 5 GLN HB2 H 1 2.08 . . 1 . . . . . . . . 1632 1 32 . 1 1 5 5 GLN HB3 H 1 2.03 . . 1 . . . . . . . . 1632 1 33 . 1 1 5 5 GLN HG2 H 1 2.36 . . 2 . . . . . . . . 1632 1 34 . 1 1 5 5 GLN HG3 H 1 2.44 . . 2 . . . . . . . . 1632 1 35 . 1 1 5 5 GLN HE21 H 1 6.84 . . 2 . . . . . . . . 1632 1 36 . 1 1 5 5 GLN HE22 H 1 7.46 . . 2 . . . . . . . . 1632 1 37 . 1 1 6 6 CYS H H 1 8.26 . . 1 . . . . . . . . 1632 1 38 . 1 1 6 6 CYS HA H 1 4.86 . . 1 . . . . . . . . 1632 1 39 . 1 1 6 6 CYS HB2 H 1 2.85 . . 1 . . . . . . . . 1632 1 40 . 1 1 6 6 CYS HB3 H 1 3.32 . . 1 . . . . . . . . 1632 1 41 . 1 1 7 7 CYS H H 1 8.22 . . 1 . . . . . . . . 1632 1 42 . 1 1 7 7 CYS HA H 1 4.8 . . 1 . . . . . . . . 1632 1 43 . 1 1 7 7 CYS HB2 H 1 3.73 . . 1 . . . . . . . . 1632 1 44 . 1 1 7 7 CYS HB3 H 1 3.27 . . 1 . . . . . . . . 1632 1 45 . 1 1 8 8 THR H H 1 8.17 . . 1 . . . . . . . . 1632 1 46 . 1 1 8 8 THR HA H 1 4.03 . . 1 . . . . . . . . 1632 1 47 . 1 1 8 8 THR HB H 1 4.35 . . 1 . . . . . . . . 1632 1 48 . 1 1 8 8 THR HG21 H 1 1.2 . . 1 . . . . . . . . 1632 1 49 . 1 1 8 8 THR HG22 H 1 1.2 . . 1 . . . . . . . . 1632 1 50 . 1 1 8 8 THR HG23 H 1 1.2 . . 1 . . . . . . . . 1632 1 51 . 1 1 9 9 SER H H 1 7.39 . . 1 . . . . . . . . 1632 1 52 . 1 1 9 9 SER HA H 1 4.73 . . 1 . . . . . . . . 1632 1 53 . 1 1 9 9 SER HB2 H 1 4.02 . . 2 . . . . . . . . 1632 1 54 . 1 1 9 9 SER HB3 H 1 3.85 . . 2 . . . . . . . . 1632 1 55 . 1 1 10 10 ILE H H 1 7.78 . . 1 . . . . . . . . 1632 1 56 . 1 1 10 10 ILE HA H 1 4.32 . . 1 . . . . . . . . 1632 1 57 . 1 1 10 10 ILE HB H 1 1.53 . . 1 . . . . . . . . 1632 1 58 . 1 1 10 10 ILE HG12 H 1 .39 . . 2 . . . . . . . . 1632 1 59 . 1 1 10 10 ILE HG13 H 1 1.05 . . 2 . . . . . . . . 1632 1 60 . 1 1 10 10 ILE HG21 H 1 .6 . . 1 . . . . . . . . 1632 1 61 . 1 1 10 10 ILE HG22 H 1 .6 . . 1 . . . . . . . . 1632 1 62 . 1 1 10 10 ILE HG23 H 1 .6 . . 1 . . . . . . . . 1632 1 63 . 1 1 10 10 ILE HD11 H 1 .45 . . 1 . . . . . . . . 1632 1 64 . 1 1 10 10 ILE HD12 H 1 .45 . . 1 . . . . . . . . 1632 1 65 . 1 1 10 10 ILE HD13 H 1 .45 . . 1 . . . . . . . . 1632 1 66 . 1 1 11 11 CYS H H 1 9.62 . . 1 . . . . . . . . 1632 1 67 . 1 1 11 11 CYS HA H 1 4.86 . . 1 . . . . . . . . 1632 1 68 . 1 1 11 11 CYS HB2 H 1 2.84 . . 2 . . . . . . . . 1632 1 69 . 1 1 11 11 CYS HB3 H 1 3.13 . . 2 . . . . . . . . 1632 1 70 . 1 1 12 12 SER H H 1 8.7 . . 1 . . . . . . . . 1632 1 71 . 1 1 12 12 SER HA H 1 4.55 . . 1 . . . . . . . . 1632 1 72 . 1 1 12 12 SER HB2 H 1 3.95 . . 1 . . . . . . . . 1632 1 73 . 1 1 12 12 SER HB3 H 1 4.25 . . 1 . . . . . . . . 1632 1 74 . 1 1 13 13 LEU H H 1 8.57 . . 1 . . . . . . . . 1632 1 75 . 1 1 13 13 LEU HA H 1 3.8 . . 1 . . . . . . . . 1632 1 76 . 1 1 13 13 LEU HB2 H 1 1.3 . . 2 . . . . . . . . 1632 1 77 . 1 1 13 13 LEU HB3 H 1 1.37 . . 2 . . . . . . . . 1632 1 78 . 1 1 13 13 LEU HG H 1 1.37 . . 1 . . . . . . . . 1632 1 79 . 1 1 13 13 LEU HD11 H 1 .69 . . 2 . . . . . . . . 1632 1 80 . 1 1 13 13 LEU HD12 H 1 .69 . . 2 . . . . . . . . 1632 1 81 . 1 1 13 13 LEU HD13 H 1 .69 . . 2 . . . . . . . . 1632 1 82 . 1 1 13 13 LEU HD21 H 1 .74 . . 2 . . . . . . . . 1632 1 83 . 1 1 13 13 LEU HD22 H 1 .74 . . 2 . . . . . . . . 1632 1 84 . 1 1 13 13 LEU HD23 H 1 .74 . . 2 . . . . . . . . 1632 1 85 . 1 1 14 14 TYR H H 1 7.43 . . 1 . . . . . . . . 1632 1 86 . 1 1 14 14 TYR HA H 1 4.12 . . 1 . . . . . . . . 1632 1 87 . 1 1 14 14 TYR HB2 H 1 2.95 . . 1 . . . . . . . . 1632 1 88 . 1 1 14 14 TYR HB3 H 1 2.85 . . 1 . . . . . . . . 1632 1 89 . 1 1 14 14 TYR HD1 H 1 7 . . 1 . . . . . . . . 1632 1 90 . 1 1 14 14 TYR HD2 H 1 7 . . 1 . . . . . . . . 1632 1 91 . 1 1 14 14 TYR HE1 H 1 6.78 . . 1 . . . . . . . . 1632 1 92 . 1 1 14 14 TYR HE2 H 1 6.78 . . 1 . . . . . . . . 1632 1 93 . 1 1 15 15 GLN H H 1 7.5 . . 1 . . . . . . . . 1632 1 94 . 1 1 15 15 GLN HA H 1 3.95 . . 1 . . . . . . . . 1632 1 95 . 1 1 15 15 GLN HB2 H 1 1.99 . . 2 . . . . . . . . 1632 1 96 . 1 1 15 15 GLN HB3 H 1 2.34 . . 2 . . . . . . . . 1632 1 97 . 1 1 15 15 GLN HG2 H 1 2.4 . . 1 . . . . . . . . 1632 1 98 . 1 1 15 15 GLN HG3 H 1 2.4 . . 1 . . . . . . . . 1632 1 99 . 1 1 15 15 GLN HE21 H 1 7.01 . . 2 . . . . . . . . 1632 1 100 . 1 1 15 15 GLN HE22 H 1 7.44 . . 2 . . . . . . . . 1632 1 101 . 1 1 16 16 LEU H H 1 8.02 . . 1 . . . . . . . . 1632 1 102 . 1 1 16 16 LEU HA H 1 4.12 . . 1 . . . . . . . . 1632 1 103 . 1 1 16 16 LEU HB2 H 1 1.52 . . 2 . . . . . . . . 1632 1 104 . 1 1 16 16 LEU HB3 H 1 1.88 . . 2 . . . . . . . . 1632 1 105 . 1 1 16 16 LEU HG H 1 1.7 . . 1 . . . . . . . . 1632 1 106 . 1 1 16 16 LEU HD11 H 1 .74 . . 2 . . . . . . . . 1632 1 107 . 1 1 16 16 LEU HD12 H 1 .74 . . 2 . . . . . . . . 1632 1 108 . 1 1 16 16 LEU HD13 H 1 .74 . . 2 . . . . . . . . 1632 1 109 . 1 1 16 16 LEU HD21 H 1 .78 . . 2 . . . . . . . . 1632 1 110 . 1 1 16 16 LEU HD22 H 1 .78 . . 2 . . . . . . . . 1632 1 111 . 1 1 16 16 LEU HD23 H 1 .78 . . 2 . . . . . . . . 1632 1 112 . 1 1 17 17 GLU H H 1 8 . . 1 . . . . . . . . 1632 1 113 . 1 1 17 17 GLU HA H 1 4.16 . . 1 . . . . . . . . 1632 1 114 . 1 1 17 17 GLU HB2 H 1 2.03 . . 2 . . . . . . . . 1632 1 115 . 1 1 17 17 GLU HB3 H 1 2.08 . . 2 . . . . . . . . 1632 1 116 . 1 1 17 17 GLU HG2 H 1 2.28 . . 2 . . . . . . . . 1632 1 117 . 1 1 17 17 GLU HG3 H 1 2.53 . . 2 . . . . . . . . 1632 1 118 . 1 1 18 18 ASN H H 1 7.38 . . 1 . . . . . . . . 1632 1 119 . 1 1 18 18 ASN HA H 1 4.44 . . 1 . . . . . . . . 1632 1 120 . 1 1 18 18 ASN HB2 H 1 2.5 . . 2 . . . . . . . . 1632 1 121 . 1 1 18 18 ASN HB3 H 1 2.57 . . 2 . . . . . . . . 1632 1 122 . 1 1 18 18 ASN HD21 H 1 6.5 . . 2 . . . . . . . . 1632 1 123 . 1 1 18 18 ASN HD22 H 1 7.12 . . 2 . . . . . . . . 1632 1 124 . 1 1 19 19 TYR H H 1 7.86 . . 1 . . . . . . . . 1632 1 125 . 1 1 19 19 TYR HA H 1 4.44 . . 1 . . . . . . . . 1632 1 126 . 1 1 19 19 TYR HB2 H 1 2.93 . . 1 . . . . . . . . 1632 1 127 . 1 1 19 19 TYR HB3 H 1 3.3 . . 1 . . . . . . . . 1632 1 128 . 1 1 19 19 TYR HD1 H 1 7.28 . . 1 . . . . . . . . 1632 1 129 . 1 1 19 19 TYR HD2 H 1 7.28 . . 1 . . . . . . . . 1632 1 130 . 1 1 19 19 TYR HE1 H 1 6.72 . . 1 . . . . . . . . 1632 1 131 . 1 1 19 19 TYR HE2 H 1 6.72 . . 1 . . . . . . . . 1632 1 132 . 1 1 20 20 CYS H H 1 7.38 . . 1 . . . . . . . . 1632 1 133 . 1 1 20 20 CYS HA H 1 4.73 . . 1 . . . . . . . . 1632 1 134 . 1 1 20 20 CYS HB2 H 1 2.8 . . 2 . . . . . . . . 1632 1 135 . 1 1 20 20 CYS HB3 H 1 3.22 . . 2 . . . . . . . . 1632 1 136 . 1 1 21 21 ASN H H 1 8.16 . . 1 . . . . . . . . 1632 1 137 . 1 1 21 21 ASN HA H 1 4.68 . . 1 . . . . . . . . 1632 1 138 . 1 1 21 21 ASN HB2 H 1 2.7 . . 2 . . . . . . . . 1632 1 139 . 1 1 21 21 ASN HB3 H 1 2.82 . . 2 . . . . . . . . 1632 1 140 . 1 1 21 21 ASN HD21 H 1 6.61 . . 2 . . . . . . . . 1632 1 141 . 1 1 21 21 ASN HD22 H 1 7.45 . . 2 . . . . . . . . 1632 1 stop_ save_