################################### # 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_chem_shift1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift1 _Assigned_chem_shift_list.Entry_ID 4461 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ss1559-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 '2D 1H-1H TOCSY' 1 $ss1559 . 4461 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.Ambiguity_set_ID _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 SER H H 1 8.91 0.01 . 1 . . . . . . . . . 4461 1 2 . 1 1 1 1 SER HA H 1 4.69 0.01 . 1 . . . . . . . . . 4461 1 3 . 1 1 1 1 SER HB2 H 1 3.88 0.01 . 2 . . . . . . . . . 4461 1 4 . 1 1 1 1 SER HB3 H 1 4.01 0.01 . 2 . . . . . . . . . 4461 1 5 . 1 1 2 2 CYS H H 1 8.24 0.01 . 1 . . . . . . . . . 4461 1 6 . 1 1 2 2 CYS HA H 1 5.35 0.01 . 1 . . . . . . . . . 4461 1 7 . 1 1 2 2 CYS HB2 H 1 3.13 0.01 . 2 . . . . . . . . . 4461 1 8 . 1 1 2 2 CYS HB3 H 1 3.27 0.01 . 2 . . . . . . . . . 4461 1 9 . 1 1 3 3 VAL H H 1 7.94 0.01 . 1 . . . . . . . . . 4461 1 10 . 1 1 3 3 VAL HA H 1 3.43 0.01 . 1 . . . . . . . . . 4461 1 11 . 1 1 3 3 VAL HB H 1 1.44 0.01 . 1 . . . . . . . . . 4461 1 12 . 1 1 3 3 VAL HG11 H 1 0.30 0.01 . 2 . . . . . . . . . 4461 1 13 . 1 1 3 3 VAL HG12 H 1 0.30 0.01 . 2 . . . . . . . . . 4461 1 14 . 1 1 3 3 VAL HG13 H 1 0.30 0.01 . 2 . . . . . . . . . 4461 1 15 . 1 1 3 3 VAL HG21 H 1 0.93 0.01 . 2 . . . . . . . . . 4461 1 16 . 1 1 3 3 VAL HG22 H 1 0.93 0.01 . 2 . . . . . . . . . 4461 1 17 . 1 1 3 3 VAL HG23 H 1 0.93 0.01 . 2 . . . . . . . . . 4461 1 18 . 1 1 4 4 TYR H H 1 8.20 0.01 . 1 . . . . . . . . . 4461 1 19 . 1 1 4 4 TYR HA H 1 4.61 0.01 . 1 . . . . . . . . . 4461 1 20 . 1 1 4 4 TYR HB2 H 1 2.89 0.01 . 2 . . . . . . . . . 4461 1 21 . 1 1 4 4 TYR HB3 H 1 3.19 0.01 . 2 . . . . . . . . . 4461 1 22 . 1 1 5 5 ILE H H 1 7.58 0.01 . 1 . . . . . . . . . 4461 1 23 . 1 1 5 5 ILE HA H 1 4.67 0.01 . 1 . . . . . . . . . 4461 1 24 . 1 1 5 5 ILE HB H 1 1.90 0.01 . 1 . . . . . . . . . 4461 1 25 . 1 1 5 5 ILE HG12 H 1 1.50 0.01 . 2 . . . . . . . . . 4461 1 26 . 1 1 5 5 ILE HG13 H 1 1.01 0.01 . 2 . . . . . . . . . 4461 1 27 . 1 1 6 6 PRO HA H 1 4.44 0.01 . 1 . . . . . . . . . 4461 1 28 . 1 1 6 6 PRO HB2 H 1 2.31 0.01 . 2 . . . . . . . . . 4461 1 29 . 1 1 6 6 PRO HG2 H 1 1.87 0.01 . 2 . . . . . . . . . 4461 1 30 . 1 1 6 6 PRO HD2 H 1 3.51 0.01 . 2 . . . . . . . . . 4461 1 31 . 1 1 6 6 PRO HD3 H 1 3.69 0.01 . 2 . . . . . . . . . 4461 1 32 . 1 1 7 7 CYS H H 1 8.33 0.01 . 1 . . . . . . . . . 4461 1 33 . 1 1 7 7 CYS HA H 1 4.05 0.01 . 1 . . . . . . . . . 4461 1 34 . 1 1 7 7 CYS HB2 H 1 2.70 0.01 . 2 . . . . . . . . . 4461 1 35 . 1 1 7 7 CYS HB3 H 1 2.87 0.01 . 2 . . . . . . . . . 4461 1 36 . 1 1 8 8 THR H H 1 8.73 0.01 . 1 . . . . . . . . . 4461 1 37 . 1 1 8 8 THR HA H 1 4.11 0.01 . 1 . . . . . . . . . 4461 1 38 . 1 1 8 8 THR HG21 H 1 1.19 0.01 . 1 . . . . . . . . . 4461 1 39 . 1 1 8 8 THR HG22 H 1 1.19 0.01 . 1 . . . . . . . . . 4461 1 40 . 1 1 8 8 THR HG23 H 1 1.19 0.01 . 1 . . . . . . . . . 4461 1 41 . 1 1 9 9 VAL H H 1 8.84 0.01 . 1 . . . . . . . . . 4461 1 42 . 1 1 9 9 VAL HA H 1 3.95 0.01 . 1 . . . . . . . . . 4461 1 43 . 1 1 9 9 VAL HB H 1 2.00 0.01 . 1 . . . . . . . . . 4461 1 44 . 1 1 9 9 VAL HG11 H 1 0.93 0.01 . 2 . . . . . . . . . 4461 1 45 . 1 1 9 9 VAL HG12 H 1 0.93 0.01 . 2 . . . . . . . . . 4461 1 46 . 1 1 9 9 VAL HG13 H 1 0.93 0.01 . 2 . . . . . . . . . 4461 1 47 . 1 1 9 9 VAL HG21 H 1 1.00 0.01 . 2 . . . . . . . . . 4461 1 48 . 1 1 9 9 VAL HG22 H 1 1.00 0.01 . 2 . . . . . . . . . 4461 1 49 . 1 1 9 9 VAL HG23 H 1 1.00 0.01 . 2 . . . . . . . . . 4461 1 50 . 1 1 10 10 THR H H 1 8.54 0.01 . 1 . . . . . . . . . 4461 1 51 . 1 1 10 10 THR HA H 1 4.27 0.01 . 1 . . . . . . . . . 4461 1 52 . 1 1 10 10 THR HB H 1 4.83 0.01 . 1 . . . . . . . . . 4461 1 53 . 1 1 10 10 THR HG21 H 1 1.13 0.01 . 1 . . . . . . . . . 4461 1 54 . 1 1 10 10 THR HG22 H 1 1.13 0.01 . 1 . . . . . . . . . 4461 1 55 . 1 1 10 10 THR HG23 H 1 1.13 0.01 . 1 . . . . . . . . . 4461 1 56 . 1 1 11 11 ALA H H 1 7.99 0.01 . 1 . . . . . . . . . 4461 1 57 . 1 1 11 11 ALA HA H 1 4.40 0.01 . 1 . . . . . . . . . 4461 1 58 . 1 1 11 11 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . . 4461 1 59 . 1 1 11 11 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . . 4461 1 60 . 1 1 11 11 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . . 4461 1 61 . 1 1 12 12 LEU H H 1 7.95 0.01 . 1 . . . . . . . . . 4461 1 62 . 1 1 12 12 LEU HA H 1 4.18 0.01 . 1 . . . . . . . . . 4461 1 63 . 1 1 12 12 LEU HB2 H 1 1.72 0.01 . 2 . . . . . . . . . 4461 1 64 . 1 1 12 12 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . . 4461 1 65 . 1 1 12 12 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . . 4461 1 66 . 1 1 12 12 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . . 4461 1 67 . 1 1 12 12 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . . 4461 1 68 . 1 1 13 13 LEU H H 1 7.52 0.01 . 1 . . . . . . . . . 4461 1 69 . 1 1 13 13 LEU HA H 1 4.40 0.01 . 1 . . . . . . . . . 4461 1 70 . 1 1 13 13 LEU HB2 H 1 1.75 0.01 . 2 . . . . . . . . . 4461 1 71 . 1 1 13 13 LEU HB3 H 1 1.86 0.01 . 2 . . . . . . . . . 4461 1 72 . 1 1 13 13 LEU HG H 1 1.56 0.01 . 1 . . . . . . . . . 4461 1 73 . 1 1 13 13 LEU HD11 H 1 0.83 0.01 . 2 . . . . . . . . . 4461 1 74 . 1 1 13 13 LEU HD12 H 1 0.83 0.01 . 2 . . . . . . . . . 4461 1 75 . 1 1 13 13 LEU HD13 H 1 0.83 0.01 . 2 . . . . . . . . . 4461 1 76 . 1 1 13 13 LEU HD21 H 1 0.91 0.01 . 2 . . . . . . . . . 4461 1 77 . 1 1 13 13 LEU HD22 H 1 0.91 0.01 . 2 . . . . . . . . . 4461 1 78 . 1 1 13 13 LEU HD23 H 1 0.91 0.01 . 2 . . . . . . . . . 4461 1 79 . 1 1 14 14 GLY H H 1 8.19 0.01 . 1 . . . . . . . . . 4461 1 80 . 1 1 14 14 GLY HA2 H 1 3.76 0.01 . 2 . . . . . . . . . 4461 1 81 . 1 1 14 14 GLY HA3 H 1 4.13 0.01 . 2 . . . . . . . . . 4461 1 82 . 1 1 15 15 CYS H H 1 7.69 0.01 . 1 . . . . . . . . . 4461 1 83 . 1 1 15 15 CYS HA H 1 4.69 0.01 . 1 . . . . . . . . . 4461 1 84 . 1 1 15 15 CYS HB2 H 1 2.49 0.01 . 2 . . . . . . . . . 4461 1 85 . 1 1 15 15 CYS HB3 H 1 3.52 0.01 . 2 . . . . . . . . . 4461 1 86 . 1 1 16 16 SER H H 1 9.09 0.01 . 1 . . . . . . . . . 4461 1 87 . 1 1 16 16 SER HA H 1 4.63 0.01 . 1 . . . . . . . . . 4461 1 88 . 1 1 16 16 SER HB2 H 1 3.80 0.01 . 2 . . . . . . . . . 4461 1 89 . 1 1 17 17 CYS H H 1 8.77 0.01 . 1 . . . . . . . . . 4461 1 90 . 1 1 17 17 CYS HA H 1 4.54 0.01 . 1 . . . . . . . . . 4461 1 91 . 1 1 17 17 CYS HB2 H 1 3.00 0.01 . 2 . . . . . . . . . 4461 1 92 . 1 1 18 18 SER H H 1 9.47 0.01 . 1 . . . . . . . . . 4461 1 93 . 1 1 18 18 SER HA H 1 4.57 0.01 . 1 . . . . . . . . . 4461 1 94 . 1 1 18 18 SER HB2 H 1 3.60 0.01 . 2 . . . . . . . . . 4461 1 95 . 1 1 19 19 ASN H H 1 9.38 0.01 . 1 . . . . . . . . . 4461 1 96 . 1 1 19 19 ASN HA H 1 4.20 0.01 . 1 . . . . . . . . . 4461 1 97 . 1 1 19 19 ASN HB2 H 1 2.61 0.01 . 2 . . . . . . . . . 4461 1 98 . 1 1 19 19 ASN HB3 H 1 2.93 0.01 . 2 . . . . . . . . . 4461 1 99 . 1 1 20 20 ARG H H 1 8.25 0.01 . 1 . . . . . . . . . 4461 1 100 . 1 1 20 20 ARG HA H 1 3.44 0.01 . 1 . . . . . . . . . 4461 1 101 . 1 1 20 20 ARG HB2 H 1 2.27 0.01 . 2 . . . . . . . . . 4461 1 102 . 1 1 20 20 ARG HB3 H 1 1.89 0.01 . 2 . . . . . . . . . 4461 1 103 . 1 1 20 20 ARG HG2 H 1 1.49 0.01 . 2 . . . . . . . . . 4461 1 104 . 1 1 21 21 VAL H H 1 8.12 0.01 . 1 . . . . . . . . . 4461 1 105 . 1 1 21 21 VAL HA H 1 4.35 0.01 . 1 . . . . . . . . . 4461 1 106 . 1 1 21 21 VAL HB H 1 2.09 0.01 . 1 . . . . . . . . . 4461 1 107 . 1 1 21 21 VAL HG11 H 1 0.91 0.01 . 2 . . . . . . . . . 4461 1 108 . 1 1 21 21 VAL HG12 H 1 0.91 0.01 . 2 . . . . . . . . . 4461 1 109 . 1 1 21 21 VAL HG13 H 1 0.91 0.01 . 2 . . . . . . . . . 4461 1 110 . 1 1 21 21 VAL HG21 H 1 0.99 0.01 . 2 . . . . . . . . . 4461 1 111 . 1 1 21 21 VAL HG22 H 1 0.99 0.01 . 2 . . . . . . . . . 4461 1 112 . 1 1 21 21 VAL HG23 H 1 0.99 0.01 . 2 . . . . . . . . . 4461 1 113 . 1 1 22 22 CYS H H 1 8.21 0.01 . 1 . . . . . . . . . 4461 1 114 . 1 1 22 22 CYS HA H 1 4.74 0.01 . 1 . . . . . . . . . 4461 1 115 . 1 1 22 22 CYS HB2 H 1 2.69 0.01 . 2 . . . . . . . . . 4461 1 116 . 1 1 22 22 CYS HB3 H 1 2.97 0.01 . 2 . . . . . . . . . 4461 1 117 . 1 1 23 23 TYR H H 1 9.86 0.01 . 1 . . . . . . . . . 4461 1 118 . 1 1 23 23 TYR HA H 1 5.02 0.01 . 1 . . . . . . . . . 4461 1 119 . 1 1 23 23 TYR HB2 H 1 2.91 0.01 . 2 . . . . . . . . . 4461 1 120 . 1 1 23 23 TYR HB3 H 1 2.99 0.01 . 2 . . . . . . . . . 4461 1 121 . 1 1 24 24 ASN H H 1 8.66 0.01 . 1 . . . . . . . . . 4461 1 122 . 1 1 24 24 ASN HA H 1 4.78 0.01 . 1 . . . . . . . . . 4461 1 123 . 1 1 24 24 ASN HB2 H 1 2.71 0.01 . 2 . . . . . . . . . 4461 1 124 . 1 1 24 24 ASN HB3 H 1 2.93 0.01 . 2 . . . . . . . . . 4461 1 125 . 1 1 25 25 GLY H H 1 7.77 0.01 . 1 . . . . . . . . . 4461 1 126 . 1 1 25 25 GLY HA2 H 1 3.33 0.01 . 2 . . . . . . . . . 4461 1 127 . 1 1 25 25 GLY HA3 H 1 4.46 0.01 . 2 . . . . . . . . . 4461 1 128 . 1 1 26 26 ILE H H 1 7.74 0.01 . 1 . . . . . . . . . 4461 1 129 . 1 1 26 26 ILE HA H 1 4.53 0.01 . 1 . . . . . . . . . 4461 1 130 . 1 1 26 26 ILE HB H 1 1.94 0.01 . 1 . . . . . . . . . 4461 1 131 . 1 1 26 26 ILE HG12 H 1 0.97 0.01 . 2 . . . . . . . . . 4461 1 132 . 1 1 27 27 PRO HA H 1 4.19 0.01 . 1 . . . . . . . . . 4461 1 133 . 1 1 27 27 PRO HB2 H 1 2.16 0.01 . 2 . . . . . . . . . 4461 1 134 . 1 1 27 27 PRO HB3 H 1 2.23 0.01 . 2 . . . . . . . . . 4461 1 135 . 1 1 27 27 PRO HG2 H 1 1.78 0.01 . 2 . . . . . . . . . 4461 1 136 . 1 1 27 27 PRO HG3 H 1 1.94 0.01 . 2 . . . . . . . . . 4461 1 137 . 1 1 27 27 PRO HD2 H 1 3.64 0.01 . 2 . . . . . . . . . 4461 1 138 . 1 1 27 27 PRO HD3 H 1 3.84 0.01 . 2 . . . . . . . . . 4461 1 139 . 1 1 28 28 CYS H H 1 9.08 0.01 . 1 . . . . . . . . . 4461 1 140 . 1 1 28 28 CYS HB2 H 1 3.06 0.01 . 2 . . . . . . . . . 4461 1 141 . 1 1 28 28 CYS HB3 H 1 3.17 0.01 . 2 . . . . . . . . . 4461 1 142 . 1 1 29 29 ALA H H 1 8.51 0.01 . 1 . . . . . . . . . 4461 1 143 . 1 1 29 29 ALA HA H 1 4.14 0.01 . 1 . . . . . . . . . 4461 1 144 . 1 1 29 29 ALA HB1 H 1 1.29 0.01 . 1 . . . . . . . . . 4461 1 145 . 1 1 29 29 ALA HB2 H 1 1.29 0.01 . 1 . . . . . . . . . 4461 1 146 . 1 1 29 29 ALA HB3 H 1 1.29 0.01 . 1 . . . . . . . . . 4461 1 147 . 1 1 30 30 GLU H H 1 7.91 0.01 . 1 . . . . . . . . . 4461 1 148 . 1 1 30 30 GLU HA H 1 4.38 0.01 . 1 . . . . . . . . . 4461 1 149 . 1 1 30 30 GLU HB2 H 1 1.61 0.01 . 2 . . . . . . . . . 4461 1 150 . 1 1 30 30 GLU HB3 H 1 1.91 0.01 . 2 . . . . . . . . . 4461 1 151 . 1 1 30 30 GLU HG2 H 1 2.55 0.01 . 2 . . . . . . . . . 4461 1 152 . 1 1 30 30 GLU HG3 H 1 2.76 0.01 . 2 . . . . . . . . . 4461 1 stop_ save_