################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25900 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $1H _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 NOESY' . . . 25900 1 3 '2D 1H-1H TOCSY' . . . 25900 1 4 '2D 13C-1H HSQC-TOCSY' . . . 25900 1 5 '2D 13C-1H HSQC-NOESY' . . . 25900 1 6 '2D DQF-COSY' . . . 25900 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 MET H H 1 8.104 . . 1 . . . A 1 MET H1 . 25900 1 2 . 1 1 1 1 MET HA H 1 4.563 . . 1 . . . A 1 MET HA . 25900 1 3 . 1 1 1 1 MET HB2 H 1 2.155 . . 1 . . . A 1 MET HB2 . 25900 1 4 . 1 1 1 1 MET HB3 H 1 2.076 . . 1 . . . A 1 MET HB3 . 25900 1 5 . 1 1 1 1 MET HG2 H 1 2.628 . . 2 . . . A 1 MET HG2 . 25900 1 6 . 1 1 1 1 MET HG3 H 1 2.628 . . 2 . . . A 1 MET HG3 . 25900 1 7 . 1 1 1 1 MET HE1 H 1 2.087 . . 1 . . . A 1 MET HE1 . 25900 1 8 . 1 1 1 1 MET HE2 H 1 2.087 . . 1 . . . A 1 MET HE2 . 25900 1 9 . 1 1 1 1 MET HE3 H 1 2.087 . . 1 . . . A 1 MET HE3 . 25900 1 10 . 1 1 2 2 THR H H 1 7.823 . . 1 . . . A 2 THR H . 25900 1 11 . 1 1 2 2 THR HA H 1 4.236 . . 1 . . . A 2 THR HA . 25900 1 12 . 1 1 2 2 THR HB H 1 4.285 . . 1 . . . A 2 THR HB . 25900 1 13 . 1 1 2 2 THR HG21 H 1 1.283 . . 1 . . . A 2 THR HG21 . 25900 1 14 . 1 1 2 2 THR HG22 H 1 1.283 . . 1 . . . A 2 THR HG22 . 25900 1 15 . 1 1 2 2 THR HG23 H 1 1.283 . . 1 . . . A 2 THR HG23 . 25900 1 16 . 1 1 3 3 GLU H H 1 8.294 . . 1 . . . A 3 GLU H . 25900 1 17 . 1 1 3 3 GLU HA H 1 4.156 . . 1 . . . A 3 GLU HA . 25900 1 18 . 1 1 3 3 GLU HB2 H 1 2.093 . . 2 . . . A 3 GLU HB2 . 25900 1 19 . 1 1 3 3 GLU HB3 H 1 2.093 . . 2 . . . A 3 GLU HB3 . 25900 1 20 . 1 1 3 3 GLU HG2 H 1 2.429 . . 2 . . . A 3 GLU HG2 . 25900 1 21 . 1 1 3 3 GLU HG3 H 1 2.429 . . 2 . . . A 3 GLU HG3 . 25900 1 22 . 1 1 4 4 TYR H H 1 7.737 . . 1 . . . A 4 TYR H . 25900 1 23 . 1 1 4 4 TYR HA H 1 4.310 . . 1 . . . A 4 TYR HA . 25900 1 24 . 1 1 4 4 TYR HB2 H 1 3.105 . . 2 . . . A 4 TYR HB2 . 25900 1 25 . 1 1 4 4 TYR HB3 H 1 3.105 . . 2 . . . A 4 TYR HB3 . 25900 1 26 . 1 1 4 4 TYR HD1 H 1 7.102 . . 1 . . . A 4 TYR HD1 . 25900 1 27 . 1 1 4 4 TYR HD2 H 1 7.176 . . 1 . . . A 4 TYR HD2 . 25900 1 28 . 1 1 4 4 TYR HE1 H 1 6.829 . . 1 . . . A 4 TYR HE1 . 25900 1 29 . 1 1 4 4 TYR HE2 H 1 6.787 . . 1 . . . A 4 TYR HE2 . 25900 1 30 . 1 1 5 5 LYS H H 1 7.768 . . 1 . . . A 5 LYS H . 25900 1 31 . 1 1 5 5 LYS HA H 1 3.976 . . 1 . . . A 5 LYS HA . 25900 1 32 . 1 1 5 5 LYS HB2 H 1 1.924 . . 2 . . . A 5 LYS HB2 . 25900 1 33 . 1 1 5 5 LYS HB3 H 1 1.924 . . 2 . . . A 5 LYS HB3 . 25900 1 34 . 1 1 5 5 LYS HG2 H 1 1.442 . . 1 . . . A 5 LYS HG2 . 25900 1 35 . 1 1 5 5 LYS HG3 H 1 1.562 . . 1 . . . A 5 LYS HG3 . 25900 1 36 . 1 1 5 5 LYS HD2 H 1 1.763 . . 2 . . . A 5 LYS HD2 . 25900 1 37 . 1 1 5 5 LYS HD3 H 1 1.763 . . 2 . . . A 5 LYS HD3 . 25900 1 38 . 1 1 5 5 LYS HE2 H 1 3.006 . . 2 . . . A 5 LYS HE2 . 25900 1 39 . 1 1 5 5 LYS HE3 H 1 3.006 . . 2 . . . A 5 LYS HE3 . 25900 1 40 . 1 1 5 5 LYS HZ1 H 1 7.644 . . 1 . . . A 5 LYS HZ1 . 25900 1 41 . 1 1 5 5 LYS HZ2 H 1 7.644 . . 1 . . . A 5 LYS HZ2 . 25900 1 42 . 1 1 5 5 LYS HZ3 H 1 7.644 . . 1 . . . A 5 LYS HZ3 . 25900 1 43 . 1 1 6 6 LEU H H 1 7.713 . . 1 . . . A 6 LEU H . 25900 1 44 . 1 1 6 6 LEU HA H 1 4.143 . . 1 . . . A 6 LEU HA . 25900 1 45 . 1 1 6 6 LEU HB2 H 1 1.888 . . 1 . . . A 6 LEU HB2 . 25900 1 46 . 1 1 6 6 LEU HB3 H 1 1.764 . . 1 . . . A 6 LEU HB3 . 25900 1 47 . 1 1 6 6 LEU HG H 1 1.619 . . 1 . . . A 6 LEU HG . 25900 1 48 . 1 1 6 6 LEU HD11 H 1 0.883 . . 1 . . . A 6 LEU HD11 . 25900 1 49 . 1 1 6 6 LEU HD12 H 1 0.883 . . 1 . . . A 6 LEU HD12 . 25900 1 50 . 1 1 6 6 LEU HD13 H 1 0.883 . . 1 . . . A 6 LEU HD13 . 25900 1 51 . 1 1 6 6 LEU HD21 H 1 0.942 . . 1 . . . A 6 LEU HD21 . 25900 1 52 . 1 1 6 6 LEU HD22 H 1 0.942 . . 1 . . . A 6 LEU HD22 . 25900 1 53 . 1 1 6 6 LEU HD23 H 1 0.942 . . 1 . . . A 6 LEU HD23 . 25900 1 54 . 1 1 7 7 VAL H H 1 7.783 . . 1 . . . A 7 VAL H . 25900 1 55 . 1 1 7 7 VAL HA H 1 3.792 . . 1 . . . A 7 VAL HA . 25900 1 56 . 1 1 7 7 VAL HB H 1 2.232 . . 1 . . . A 7 VAL HB . 25900 1 57 . 1 1 7 7 VAL HG11 H 1 0.955 . . 1 . . . A 7 VAL HG11 . 25900 1 58 . 1 1 7 7 VAL HG12 H 1 0.955 . . 1 . . . A 7 VAL HG12 . 25900 1 59 . 1 1 7 7 VAL HG13 H 1 0.955 . . 1 . . . A 7 VAL HG13 . 25900 1 60 . 1 1 7 7 VAL HG21 H 1 1.069 . . 1 . . . A 7 VAL HG21 . 25900 1 61 . 1 1 7 7 VAL HG22 H 1 1.069 . . 1 . . . A 7 VAL HG22 . 25900 1 62 . 1 1 7 7 VAL HG23 H 1 1.069 . . 1 . . . A 7 VAL HG23 . 25900 1 63 . 1 1 8 8 VAL H H 1 7.787 . . 1 . . . A 8 VAL H . 25900 1 64 . 1 1 8 8 VAL HA H 1 3.770 . . 1 . . . A 8 VAL HA . 25900 1 65 . 1 1 8 8 VAL HB H 1 2.091 . . 1 . . . A 8 VAL HB . 25900 1 66 . 1 1 8 8 VAL HG11 H 1 0.915 . . 2 . . . A 8 VAL HG11 . 25900 1 67 . 1 1 8 8 VAL HG12 H 1 0.915 . . 2 . . . A 8 VAL HG12 . 25900 1 68 . 1 1 8 8 VAL HG13 H 1 0.915 . . 2 . . . A 8 VAL HG13 . 25900 1 69 . 1 1 8 8 VAL HG21 H 1 0.915 . . 2 . . . A 8 VAL HG21 . 25900 1 70 . 1 1 8 8 VAL HG22 H 1 0.915 . . 2 . . . A 8 VAL HG22 . 25900 1 71 . 1 1 8 8 VAL HG23 H 1 0.915 . . 2 . . . A 8 VAL HG23 . 25900 1 72 . 1 1 9 9 VAL H H 1 8.075 . . 1 . . . A 9 VAL H . 25900 1 73 . 1 1 9 9 VAL HA H 1 3.916 . . 1 . . . A 9 VAL HA . 25900 1 74 . 1 1 9 9 VAL HB H 1 2.235 . . 1 . . . A 9 VAL HB . 25900 1 75 . 1 1 9 9 VAL HG11 H 1 0.984 . . 1 . . . A 9 VAL HG11 . 25900 1 76 . 1 1 9 9 VAL HG12 H 1 0.984 . . 1 . . . A 9 VAL HG12 . 25900 1 77 . 1 1 9 9 VAL HG13 H 1 0.984 . . 1 . . . A 9 VAL HG13 . 25900 1 78 . 1 1 9 9 VAL HG21 H 1 1.056 . . 1 . . . A 9 VAL HG21 . 25900 1 79 . 1 1 9 9 VAL HG22 H 1 1.056 . . 1 . . . A 9 VAL HG22 . 25900 1 80 . 1 1 9 9 VAL HG23 H 1 1.056 . . 1 . . . A 9 VAL HG23 . 25900 1 81 . 1 1 10 10 GLY H H 1 8.113 . . 1 . . . A 10 GLY H . 25900 1 82 . 1 1 10 10 GLY HA2 H 1 3.958 . . 2 . . . A 10 GLY HA2 . 25900 1 83 . 1 1 10 10 GLY HA3 H 1 3.958 . . 2 . . . A 10 GLY HA3 . 25900 1 84 . 1 1 11 11 ALA H H 1 8.133 . . 1 . . . A 11 ALA H . 25900 1 85 . 1 1 11 11 ALA HA H 1 4.317 . . 1 . . . A 11 ALA HA . 25900 1 86 . 1 1 11 11 ALA HB1 H 1 1.504 . . 1 . . . A 11 ALA HB1 . 25900 1 87 . 1 1 11 11 ALA HB2 H 1 1.504 . . 1 . . . A 11 ALA HB2 . 25900 1 88 . 1 1 11 11 ALA HB3 H 1 1.504 . . 1 . . . A 11 ALA HB3 . 25900 1 89 . 1 1 12 12 GLY H H 1 8.179 . . 1 . . . A 12 GLY H . 25900 1 90 . 1 1 12 12 GLY HA2 H 1 3.992 . . 2 . . . A 12 GLY HA2 . 25900 1 91 . 1 1 12 12 GLY HA3 H 1 3.992 . . 2 . . . A 12 GLY HA3 . 25900 1 92 . 1 1 13 13 GLY H H 1 8.086 . . 1 . . . A 13 GLY H . 25900 1 93 . 1 1 13 13 GLY HA2 H 1 4.005 . . 2 . . . A 13 GLY HA2 . 25900 1 94 . 1 1 13 13 GLY HA3 H 1 4.005 . . 2 . . . A 13 GLY HA3 . 25900 1 95 . 1 1 14 14 VAL H H 1 7.861 . . 1 . . . A 14 VAL H . 25900 1 96 . 1 1 14 14 VAL HA H 1 4.011 . . 1 . . . A 14 VAL HA . 25900 1 97 . 1 1 14 14 VAL HB H 1 2.179 . . 1 . . . A 14 VAL HB . 25900 1 98 . 1 1 14 14 VAL HG11 H 1 0.086 . . 1 . . . A 14 VAL HG11 . 25900 1 99 . 1 1 14 14 VAL HG12 H 1 0.086 . . 1 . . . A 14 VAL HG12 . 25900 1 100 . 1 1 14 14 VAL HG13 H 1 0.086 . . 1 . . . A 14 VAL HG13 . 25900 1 101 . 1 1 14 14 VAL HG21 H 1 1.038 . . 1 . . . A 14 VAL HG21 . 25900 1 102 . 1 1 14 14 VAL HG22 H 1 1.038 . . 1 . . . A 14 VAL HG22 . 25900 1 103 . 1 1 14 14 VAL HG23 H 1 1.038 . . 1 . . . A 14 VAL HG23 . 25900 1 104 . 1 1 15 15 GLY H H 1 8.399 . . 1 . . . A 15 GLY H . 25900 1 105 . 1 1 15 15 GLY HA2 H 1 4.012 . . 1 . . . A 15 GLY HA2 . 25900 1 106 . 1 1 15 15 GLY HA3 H 1 3.921 . . 1 . . . A 15 GLY HA3 . 25900 1 107 . 1 1 16 16 LYS H H 1 7.896 . . 1 . . . A 16 LYS H . 25900 1 108 . 1 1 16 16 LYS HA H 1 4.357 . . 1 . . . A 16 LYS HA . 25900 1 109 . 1 1 16 16 LYS HB2 H 1 1.830 . . 1 . . . A 16 LYS HB2 . 25900 1 110 . 1 1 16 16 LYS HB3 H 1 1.935 . . 1 . . . A 16 LYS HB3 . 25900 1 111 . 1 1 16 16 LYS HG2 H 1 1.514 . . 1 . . . A 16 LYS HG2 . 25900 1 112 . 1 1 16 16 LYS HG3 H 1 1.458 . . 1 . . . A 16 LYS HG3 . 25900 1 113 . 1 1 16 16 LYS HD2 H 1 1.727 . . 2 . . . A 16 LYS HD2 . 25900 1 114 . 1 1 16 16 LYS HD3 H 1 1.727 . . 1 . . . A 16 LYS HD3 . 25900 1 115 . 1 1 16 16 LYS HE2 H 1 3.027 . . 2 . . . A 16 LYS HE2 . 25900 1 116 . 1 1 16 16 LYS HE3 H 1 3.027 . . 2 . . . A 16 LYS HE3 . 25900 1 117 . 1 1 16 16 LYS HZ1 H 1 7.575 . . 1 . . . A 16 LYS HZ1 . 25900 1 118 . 1 1 16 16 LYS HZ2 H 1 7.575 . . 1 . . . A 16 LYS HZ2 . 25900 1 119 . 1 1 16 16 LYS HZ3 H 1 7.575 . . 1 . . . A 16 LYS HZ3 . 25900 1 120 . 1 1 17 17 SER H H 1 8.042 . . 1 . . . A 17 SER H . 25900 1 121 . 1 1 17 17 SER HA H 1 4.385 . . 1 . . . A 17 SER HA . 25900 1 122 . 1 1 17 17 SER HB2 H 1 3.885 . . 2 . . . A 17 SER HB2 . 25900 1 123 . 1 1 17 17 SER HB3 H 1 3.937 . . 2 . . . A 17 SER HB3 . 25900 1 124 . 1 1 18 18 HIS H H 1 8.192 . . 1 . . . A 18 HIS H . 25900 1 125 . 1 1 18 18 HIS HA H 1 4.655 . . 1 . . . A 18 HIS HA . 25900 1 126 . 1 1 18 18 HIS HB2 H 1 3.175 . . 1 . . . A 18 HIS HB2 . 25900 1 127 . 1 1 18 18 HIS HB3 H 1 3.061 . . 1 . . . A 18 HIS HB3 . 25900 1 128 . 1 1 18 18 HIS HD1 H 1 8.430 . . 3 . . . A 18 HIS HD1 . 25900 1 129 . 1 1 18 18 HIS HD2 H 1 8.430 . . 3 . . . A 18 HIS HD2 . 25900 1 130 . 1 1 18 18 HIS HE1 H 1 7.142 . . 3 . . . A 18 HIS HE1 . 25900 1 131 . 1 1 18 18 HIS HE2 H 1 7.142 . . 3 . . . A 18 HIS HE2 . 25900 1 132 . 1 1 19 19 VAL H H 1 7.886 . . 1 . . . A 19 VAL H . 25900 1 133 . 1 1 19 19 VAL HA H 1 4.066 . . 1 . . . A 19 VAL HA . 25900 1 134 . 1 1 19 19 VAL HB H 1 2.026 . . 1 . . . A 19 VAL HB . 25900 1 135 . 1 1 19 19 VAL HG11 H 1 0.852 . . 1 . . . A 19 VAL HG11 . 25900 1 136 . 1 1 19 19 VAL HG12 H 1 0.852 . . 1 . . . A 19 VAL HG12 . 25900 1 137 . 1 1 19 19 VAL HG13 H 1 0.852 . . 1 . . . A 19 VAL HG13 . 25900 1 138 . 1 1 19 19 VAL HG21 H 1 0.908 . . 1 . . . A 19 VAL HG21 . 25900 1 139 . 1 1 19 19 VAL HG22 H 1 0.908 . . 1 . . . A 19 VAL HG22 . 25900 1 140 . 1 1 19 19 VAL HG23 H 1 0.908 . . 1 . . . A 19 VAL HG23 . 25900 1 141 . 1 1 20 20 TRP H H 1 7.753 . . 1 . . . A 20 TRP H . 25900 1 142 . 1 1 20 20 TRP HA H 1 4.730 . . 1 . . . A 20 TRP HA . 25900 1 143 . 1 1 20 20 TRP HB2 H 1 3.267 . . 1 . . . A 20 TRP HB2 . 25900 1 144 . 1 1 20 20 TRP HB3 H 1 3.339 . . 1 . . . A 20 TRP HB3 . 25900 1 145 . 1 1 20 20 TRP HD1 H 1 7.244 . . 1 . . . A 20 TRP HD1 . 25900 1 146 . 1 1 20 20 TRP HE1 H 1 9.792 . . 1 . . . A 20 TRP HE1 . 25900 1 147 . 1 1 20 20 TRP HE3 H 1 7.702 . . 1 . . . A 20 TRP HE3 . 25900 1 148 . 1 1 20 20 TRP HZ2 H 1 7.428 . . 1 . . . A 20 TRP HZ2 . 25900 1 149 . 1 1 20 20 TRP HZ3 H 1 7.162 . . 1 . . . A 20 TRP HZ3 . 25900 1 150 . 1 1 20 20 TRP HH2 H 1 7.206 . . 1 . . . A 20 TRP HH2 . 25900 1 stop_ save_