################################### # 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 18286 _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 $chemical_shift_reference_1 _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' . . . 18286 1 2 '2D 1H-1H NOESY' . . . 18286 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 THR HB H 1 3.707 0.020 . 1 . . . A 1 THR HB . 18286 1 2 . 1 1 2 2 GLY H H 1 8.678 0.020 . 1 . . . A 2 GLY H . 18286 1 3 . 1 1 2 2 GLY HA2 H 1 3.800 0.020 . 2 . . . A 2 GLY HA2 . 18286 1 4 . 1 1 2 2 GLY HA3 H 1 3.800 0.020 . 2 . . . A 2 GLY HA3 . 18286 1 5 . 1 1 3 3 ASN H H 1 8.391 0.020 . 1 . . . A 3 ASN H . 18286 1 6 . 1 1 3 3 ASN HA H 1 4.525 0.020 . 1 . . . A 3 ASN HA . 18286 1 7 . 1 1 4 4 VAL H H 1 8.074 0.020 . 1 . . . A 4 VAL H . 18286 1 8 . 1 1 4 4 VAL HA H 1 3.912 0.020 . 1 . . . A 4 VAL HA . 18286 1 9 . 1 1 4 4 VAL HB H 1 1.898 0.020 . 1 . . . A 4 VAL HB . 18286 1 10 . 1 1 4 4 VAL HG21 H 1 0.717 0.020 . 2 . . . A 4 VAL HG21 . 18286 1 11 . 1 1 4 4 VAL HG22 H 1 0.717 0.020 . 2 . . . A 4 VAL HG22 . 18286 1 12 . 1 1 4 4 VAL HG23 H 1 0.717 0.020 . 2 . . . A 4 VAL HG23 . 18286 1 13 . 1 1 5 5 GLY H H 1 8.341 0.020 . 1 . . . A 5 GLY H . 18286 1 14 . 1 1 5 5 GLY HA2 H 1 3.694 0.020 . 2 . . . A 5 GLY HA2 . 18286 1 15 . 1 1 5 5 GLY HA3 H 1 3.734 0.020 . 2 . . . A 5 GLY HA3 . 18286 1 16 . 1 1 6 6 LEU H H 1 7.967 0.020 . 1 . . . A 6 LEU H . 18286 1 17 . 1 1 6 6 LEU HA H 1 4.168 0.020 . 1 . . . A 6 LEU HA . 18286 1 18 . 1 1 6 6 LEU HB2 H 1 1.386 0.020 . 2 . . . A 6 LEU HB2 . 18286 1 19 . 1 1 6 6 LEU HD11 H 1 0.635 0.020 . 2 . . . A 6 LEU HD11 . 18286 1 20 . 1 1 6 6 LEU HD12 H 1 0.635 0.020 . 2 . . . A 6 LEU HD12 . 18286 1 21 . 1 1 6 6 LEU HD13 H 1 0.635 0.020 . 2 . . . A 6 LEU HD13 . 18286 1 22 . 1 1 6 6 LEU HD21 H 1 0.698 0.020 . 2 . . . A 6 LEU HD21 . 18286 1 23 . 1 1 6 6 LEU HD22 H 1 0.698 0.020 . 2 . . . A 6 LEU HD22 . 18286 1 24 . 1 1 6 6 LEU HD23 H 1 0.698 0.020 . 2 . . . A 6 LEU HD23 . 18286 1 25 . 1 1 7 7 SER H H 1 8.236 0.020 . 1 . . . A 7 SER H . 18286 1 26 . 1 1 7 7 SER HA H 1 4.519 0.020 . 1 . . . A 7 SER HA . 18286 1 27 . 1 1 7 7 SER HB2 H 1 3.628 0.020 . 2 . . . A 7 SER HB2 . 18286 1 28 . 1 1 8 8 PRO HD2 H 1 3.516 0.020 . 2 . . . A 8 PRO HD2 . 18286 1 29 . 1 1 9 9 GLY H H 1 8.255 0.020 . 1 . . . A 9 GLY H . 18286 1 30 . 1 1 9 9 GLY HA2 H 1 3.649 0.020 . 2 . . . A 9 GLY HA2 . 18286 1 31 . 1 1 9 9 GLY HA3 H 1 3.704 0.020 . 2 . . . A 9 GLY HA3 . 18286 1 32 . 1 1 10 10 LEU H H 1 7.896 0.020 . 1 . . . A 10 LEU H . 18286 1 33 . 1 1 10 10 LEU HA H 1 4.179 0.020 . 1 . . . A 10 LEU HA . 18286 1 34 . 1 1 10 10 LEU HB2 H 1 1.396 0.020 . 2 . . . A 10 LEU HB2 . 18286 1 35 . 1 1 10 10 LEU HB3 H 1 1.421 0.020 . 2 . . . A 10 LEU HB3 . 18286 1 36 . 1 1 10 10 LEU HD11 H 1 0.648 0.020 . 2 . . . A 10 LEU HD11 . 18286 1 37 . 1 1 10 10 LEU HD12 H 1 0.648 0.020 . 2 . . . A 10 LEU HD12 . 18286 1 38 . 1 1 10 10 LEU HD13 H 1 0.648 0.020 . 2 . . . A 10 LEU HD13 . 18286 1 39 . 1 1 10 10 LEU HD21 H 1 0.705 0.020 . 2 . . . A 10 LEU HD21 . 18286 1 40 . 1 1 10 10 LEU HD22 H 1 0.705 0.020 . 2 . . . A 10 LEU HD22 . 18286 1 41 . 1 1 10 10 LEU HD23 H 1 0.705 0.020 . 2 . . . A 10 LEU HD23 . 18286 1 42 . 1 1 11 11 SER H H 1 8.243 0.020 . 1 . . . A 11 SER H . 18286 1 43 . 1 1 11 11 SER HA H 1 4.279 0.020 . 1 . . . A 11 SER HA . 18286 1 44 . 1 1 11 11 SER HB2 H 1 3.694 0.020 . 2 . . . A 11 SER HB2 . 18286 1 45 . 1 1 11 11 SER HB3 H 1 3.694 0.020 . 2 . . . A 11 SER HB3 . 18286 1 46 . 1 1 12 12 THR H H 1 7.990 0.020 . 1 . . . A 12 THR H . 18286 1 47 . 1 1 12 12 THR HA H 1 4.099 0.020 . 1 . . . A 12 THR HA . 18286 1 48 . 1 1 12 12 THR HB H 1 4.040 0.020 . 1 . . . A 12 THR HB . 18286 1 49 . 1 1 12 12 THR HG21 H 1 0.978 0.020 . 1 . . . A 12 THR HG21 . 18286 1 50 . 1 1 12 12 THR HG22 H 1 0.978 0.020 . 1 . . . A 12 THR HG22 . 18286 1 51 . 1 1 12 12 THR HG23 H 1 0.978 0.020 . 1 . . . A 12 THR HG23 . 18286 1 52 . 1 1 13 13 ALA H H 1 8.062 0.020 . 1 . . . A 13 ALA H . 18286 1 53 . 1 1 13 13 ALA HA H 1 4.075 0.020 . 1 . . . A 13 ALA HA . 18286 1 54 . 1 1 13 13 ALA HB1 H 1 1.159 0.020 . 1 . . . A 13 ALA HB1 . 18286 1 55 . 1 1 13 13 ALA HB2 H 1 1.159 0.020 . 1 . . . A 13 ALA HB2 . 18286 1 56 . 1 1 13 13 ALA HB3 H 1 1.159 0.020 . 1 . . . A 13 ALA HB3 . 18286 1 57 . 1 1 14 14 LEU H H 1 8.086 0.020 . 1 . . . A 14 LEU H . 18286 1 58 . 1 1 14 14 LEU HA H 1 4.178 0.020 . 1 . . . A 14 LEU HA . 18286 1 59 . 1 1 14 14 LEU HB2 H 1 1.433 0.020 . 2 . . . A 14 LEU HB2 . 18286 1 60 . 1 1 14 14 LEU HG H 1 1.405 0.020 . 1 . . . A 14 LEU HG . 18286 1 61 . 1 1 14 14 LEU HD11 H 1 0.649 0.020 . 2 . . . A 14 LEU HD11 . 18286 1 62 . 1 1 14 14 LEU HD12 H 1 0.649 0.020 . 2 . . . A 14 LEU HD12 . 18286 1 63 . 1 1 14 14 LEU HD13 H 1 0.649 0.020 . 2 . . . A 14 LEU HD13 . 18286 1 64 . 1 1 15 15 THR H H 1 7.858 0.020 . 1 . . . A 15 THR H . 18286 1 65 . 1 1 15 15 THR HA H 1 4.092 0.020 . 1 . . . A 15 THR HA . 18286 1 66 . 1 1 15 15 THR HB H 1 3.974 0.020 . 1 . . . A 15 THR HB . 18286 1 67 . 1 1 15 15 THR HG21 H 1 0.964 0.020 . 1 . . . A 15 THR HG21 . 18286 1 68 . 1 1 15 15 THR HG22 H 1 0.964 0.020 . 1 . . . A 15 THR HG22 . 18286 1 69 . 1 1 15 15 THR HG23 H 1 0.964 0.020 . 1 . . . A 15 THR HG23 . 18286 1 70 . 1 1 16 16 GLY H H 1 8.178 0.020 . 1 . . . A 16 GLY H . 18286 1 71 . 1 1 16 16 GLY HA2 H 1 3.645 0.020 . 2 . . . A 16 GLY HA2 . 18286 1 72 . 1 1 16 16 GLY HA3 H 1 3.702 0.020 . 2 . . . A 16 GLY HA3 . 18286 1 73 . 1 1 17 17 PHE H H 1 7.902 0.020 . 1 . . . A 17 PHE H . 18286 1 74 . 1 1 17 17 PHE HA H 1 4.465 0.020 . 1 . . . A 17 PHE HA . 18286 1 75 . 1 1 17 17 PHE HB2 H 1 2.787 0.020 . 2 . . . A 17 PHE HB2 . 18286 1 76 . 1 1 17 17 PHE HB3 H 1 2.890 0.020 . 2 . . . A 17 PHE HB3 . 18286 1 77 . 1 1 17 17 PHE HD1 H 1 7.113 0.020 . 3 . . . A 17 PHE HD1 . 18286 1 78 . 1 1 17 17 PHE HE1 H 1 6.990 0.020 . 3 . . . A 17 PHE HE1 . 18286 1 79 . 1 1 17 17 PHE HZ H 1 7.079 0.020 . 1 . . . A 17 PHE HZ . 18286 1 80 . 1 1 18 18 THR H H 1 7.944 0.020 . 1 . . . A 18 THR H . 18286 1 81 . 1 1 18 18 THR HA H 1 4.046 0.020 . 1 . . . A 18 THR HA . 18286 1 82 . 1 1 18 18 THR HB H 1 3.842 0.020 . 1 . . . A 18 THR HB . 18286 1 83 . 1 1 18 18 THR HG21 H 1 0.923 0.020 . 1 . . . A 18 THR HG21 . 18286 1 84 . 1 1 18 18 THR HG22 H 1 0.923 0.020 . 1 . . . A 18 THR HG22 . 18286 1 85 . 1 1 18 18 THR HG23 H 1 0.923 0.020 . 1 . . . A 18 THR HG23 . 18286 1 86 . 1 1 19 19 LEU H H 1 8.149 0.020 . 1 . . . A 19 LEU H . 18286 1 87 . 1 1 19 19 LEU HA H 1 4.117 0.020 . 1 . . . A 19 LEU HA . 18286 1 88 . 1 1 19 19 LEU HB2 H 1 1.365 0.020 . 2 . . . A 19 LEU HB2 . 18286 1 89 . 1 1 19 19 LEU HD11 H 1 0.709 0.020 . 2 . . . A 19 LEU HD11 . 18286 1 90 . 1 1 19 19 LEU HD12 H 1 0.709 0.020 . 2 . . . A 19 LEU HD12 . 18286 1 91 . 1 1 19 19 LEU HD13 H 1 0.709 0.020 . 2 . . . A 19 LEU HD13 . 18286 1 92 . 1 1 19 19 LEU HD21 H 1 0.661 0.020 . 2 . . . A 19 LEU HD21 . 18286 1 93 . 1 1 19 19 LEU HD22 H 1 0.661 0.020 . 2 . . . A 19 LEU HD22 . 18286 1 94 . 1 1 19 19 LEU HD23 H 1 0.661 0.020 . 2 . . . A 19 LEU HD23 . 18286 1 95 . 1 1 20 20 VAL H H 1 8.030 0.020 . 1 . . . A 20 VAL H . 18286 1 96 . 1 1 20 20 VAL HA H 1 4.172 0.020 . 1 . . . A 20 VAL HA . 18286 1 97 . 1 1 20 20 VAL HB H 1 1.826 0.020 . 1 . . . A 20 VAL HB . 18286 1 98 . 1 1 20 20 VAL HG11 H 1 0.709 0.020 . 2 . . . A 20 VAL HG11 . 18286 1 99 . 1 1 20 20 VAL HG12 H 1 0.709 0.020 . 2 . . . A 20 VAL HG12 . 18286 1 100 . 1 1 20 20 VAL HG13 H 1 0.709 0.020 . 2 . . . A 20 VAL HG13 . 18286 1 101 . 1 1 20 20 VAL HG21 H 1 0.708 0.020 . 2 . . . A 20 VAL HG21 . 18286 1 102 . 1 1 20 20 VAL HG22 H 1 0.708 0.020 . 2 . . . A 20 VAL HG22 . 18286 1 103 . 1 1 20 20 VAL HG23 H 1 0.708 0.020 . 2 . . . A 20 VAL HG23 . 18286 1 104 . 1 1 21 21 PRO HD2 H 1 3.454 0.020 . 2 . . . A 21 PRO HD2 . 18286 1 105 . 1 1 22 22 VAL H H 1 8.129 0.020 . 1 . . . A 22 VAL H . 18286 1 106 . 1 1 22 22 VAL HA H 1 3.808 0.020 . 1 . . . A 22 VAL HA . 18286 1 107 . 1 1 22 22 VAL HB H 1 1.802 0.020 . 1 . . . A 22 VAL HB . 18286 1 108 . 1 1 22 22 VAL HG21 H 1 0.740 0.020 . 2 . . . A 22 VAL HG21 . 18286 1 109 . 1 1 22 22 VAL HG22 H 1 0.740 0.020 . 2 . . . A 22 VAL HG22 . 18286 1 110 . 1 1 22 22 VAL HG23 H 1 0.740 0.020 . 2 . . . A 22 VAL HG23 . 18286 1 111 . 1 1 23 23 GLU H H 1 8.344 0.020 . 1 . . . A 23 GLU H . 18286 1 112 . 1 1 23 23 GLU HA H 1 4.145 0.020 . 1 . . . A 23 GLU HA . 18286 1 113 . 1 1 23 23 GLU HB2 H 1 1.678 0.020 . 2 . . . A 23 GLU HB2 . 18286 1 114 . 1 1 23 23 GLU HB3 H 1 1.797 0.020 . 2 . . . A 23 GLU HB3 . 18286 1 115 . 1 1 24 24 ASP H H 1 8.279 0.020 . 1 . . . A 24 ASP H . 18286 1 116 . 1 1 24 24 ASP HA H 1 4.380 0.020 . 1 . . . A 24 ASP HA . 18286 1 117 . 1 1 24 24 ASP HB2 H 1 2.475 0.020 . 2 . . . A 24 ASP HB2 . 18286 1 118 . 1 1 25 25 HIS H H 1 7.787 0.020 . 1 . . . A 25 HIS H . 18286 1 119 . 1 1 25 25 HIS HA H 1 4.242 0.020 . 1 . . . A 25 HIS HA . 18286 1 120 . 1 1 25 25 HIS HB2 H 1 2.894 0.020 . 1 . . . A 25 HIS HB2 . 18286 1 stop_ save_