################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5463 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 5463 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 SER HA H 1 3.898 . . . . . . . . . . . 5463 1 2 . 1 1 1 1 SER HB3 H 1 3.654 . . . . . . . . . . . 5463 1 3 . 1 1 1 1 SER HB2 H 1 3.734 . . . . . . . . . . . 5463 1 4 . 1 1 2 2 SER H H 1 8.560 . . . . . . . . . . . 5463 1 5 . 1 1 2 2 SER HA H 1 4.404 . . . . . . . . . . . 5463 1 6 . 1 1 2 2 SER HB3 H 1 3.560 . . . . . . . . . . . 5463 1 7 . 1 1 2 2 SER HB2 H 1 3.616 . . . . . . . . . . . 5463 1 8 . 1 1 3 3 MET H H 1 8.125 . . . . . . . . . . . 5463 1 9 . 1 1 3 3 MET HG2 H 1 2.413 . . . . . . . . . . . 5463 1 10 . 1 1 3 3 MET HB2 H 1 1.889 . . . . . . . . . . . 5463 1 11 . 1 1 3 3 MET HB3 H 1 1.771 . . . . . . . . . . . 5463 1 12 . 1 1 3 3 MET HA H 1 4.353 . . . . . . . . . . . 5463 1 13 . 1 1 3 3 MET HE1 H 1 2.053 . . . . . . . . . . . 5463 1 14 . 1 1 3 3 MET HE2 H 1 2.053 . . . . . . . . . . . 5463 1 15 . 1 1 3 3 MET HE3 H 1 2.053 . . . . . . . . . . . 5463 1 16 . 1 1 4 4 LYS H H 1 8.045 . . . . . . . . . . . 5463 1 17 . 1 1 4 4 LYS HE2 H 1 2.734 . . . . . . . . . . . 5463 1 18 . 1 1 4 4 LYS HD2 H 1 1.614 . . . . . . . . . . . 5463 1 19 . 1 1 4 4 LYS HG3 H 1 1.477 . . . . . . . . . . . 5463 1 20 . 1 1 4 4 LYS HG2 H 1 1.276 . . . . . . . . . . . 5463 1 21 . 1 1 4 4 LYS HA H 1 4.209 . . . . . . . . . . . 5463 1 22 . 1 1 4 4 LYS HZ1 H 1 7.686 . . . . . . . . . . . 5463 1 23 . 1 1 4 4 LYS HZ2 H 1 7.686 . . . . . . . . . . . 5463 1 24 . 1 1 4 4 LYS HZ3 H 1 7.686 . . . . . . . . . . . 5463 1 25 . 1 1 5 5 LEU H H 1 7.981 . . . . . . . . . . . 5463 1 26 . 1 1 5 5 LEU HA H 1 4.181 . . . . . . . . . . . 5463 1 27 . 1 1 5 5 LEU HB2 H 1 1.611 . . . . . . . . . . . 5463 1 28 . 1 1 5 5 LEU HG H 1 1.493 . . . . . . . . . . . 5463 1 29 . 1 1 5 5 LEU HD11 H 1 0.865 . . . . . . . . . . . 5463 1 30 . 1 1 5 5 LEU HD12 H 1 0.865 . . . . . . . . . . . 5463 1 31 . 1 1 5 5 LEU HD13 H 1 0.865 . . . . . . . . . . . 5463 1 32 . 1 1 5 5 LEU HD21 H 1 0.811 . . . . . . . . . . . 5463 1 33 . 1 1 5 5 LEU HD22 H 1 0.811 . . . . . . . . . . . 5463 1 34 . 1 1 5 5 LEU HD23 H 1 0.811 . . . . . . . . . . . 5463 1 35 . 1 1 6 6 SER H H 1 8.074 . . . . . . . . . . . 5463 1 36 . 1 1 6 6 SER HB3 H 1 3.589 . . . . . . . . . . . 5463 1 37 . 1 1 6 6 SER HA H 1 4.222 . . . . . . . . . . . 5463 1 38 . 1 1 6 6 SER HB2 H 1 3.673 . . . . . . . . . . . 5463 1 39 . 1 1 7 7 PHE H H 1 7.940 . . . . . . . . . . . 5463 1 40 . 1 1 7 7 PHE HA H 1 4.514 . . . . . . . . . . . 5463 1 41 . 1 1 7 7 PHE HB2 H 1 3.028 . . . . . . . . . . . 5463 1 42 . 1 1 7 7 PHE HB3 H 1 2.801 . . . . . . . . . . . 5463 1 43 . 1 1 7 7 PHE HD1 H 1 7.195 . . . . . . . . . . . 5463 1 44 . 1 1 8 8 ARG H H 1 8.110 . . . . . . . . . . . 5463 1 45 . 1 1 8 8 ARG HA H 1 4.236 . . . . . . . . . . . 5463 1 46 . 1 1 8 8 ARG HD2 H 1 3.069 . . . . . . . . . . . 5463 1 47 . 1 1 8 8 ARG HB2 H 1 1.668 . . . . . . . . . . . 5463 1 48 . 1 1 8 8 ARG HG2 H 1 1.480 . . . . . . . . . . . 5463 1 49 . 1 1 8 8 ARG HE H 1 7.539 . . . . . . . . . . . 5463 1 50 . 1 1 9 9 ALA H H 1 7.959 . . . . . . . . . . . 5463 1 51 . 1 1 9 9 ALA HA H 1 4.252 . . . . . . . . . . . 5463 1 52 . 1 1 9 9 ALA HB1 H 1 1.211 . . . . . . . . . . . 5463 1 53 . 1 1 9 9 ALA HB2 H 1 1.211 . . . . . . . . . . . 5463 1 54 . 1 1 9 9 ALA HB3 H 1 1.211 . . . . . . . . . . . 5463 1 55 . 1 1 10 10 ARG H H 1 8.014 . . . . . . . . . . . 5463 1 56 . 1 1 10 10 ARG HA H 1 4.201 . . . . . . . . . . . 5463 1 57 . 1 1 10 10 ARG HD2 H 1 3.027 . . . . . . . . . . . 5463 1 58 . 1 1 10 10 ARG HG2 H 1 1.486 . . . . . . . . . . . 5463 1 59 . 1 1 10 10 ARG HB2 H 1 1.637 . . . . . . . . . . . 5463 1 60 . 1 1 10 10 ARG HE H 1 7.503 . . . . . . . . . . . 5463 1 61 . 1 1 11 11 ALA H H 1 7.836 . . . . . . . . . . . 5463 1 62 . 1 1 11 11 ALA HA H 1 4.218 . . . . . . . . . . . 5463 1 63 . 1 1 11 11 ALA HB1 H 1 1.139 . . . . . . . . . . . 5463 1 64 . 1 1 11 11 ALA HB2 H 1 1.139 . . . . . . . . . . . 5463 1 65 . 1 1 11 11 ALA HB3 H 1 1.139 . . . . . . . . . . . 5463 1 66 . 1 1 12 12 TYR H H 1 7.902 . . . . . . . . . . . 5463 1 67 . 1 1 12 12 TYR HA H 1 4.357 . . . . . . . . . . . 5463 1 68 . 1 1 12 12 TYR HB2 H 1 2.824 . . . . . . . . . . . 5463 1 69 . 1 1 12 12 TYR HB3 H 1 2.652 . . . . . . . . . . . 5463 1 70 . 1 1 12 12 TYR HD1 H 1 6.976 . . . . . . . . . . . 5463 1 71 . 1 1 12 12 TYR HE1 H 1 6.602 . . . . . . . . . . . 5463 1 72 . 1 1 13 13 GLY H H 1 7.969 . . . . . . . . . . . 5463 1 73 . 1 1 13 13 GLY HA2 H 1 3.998 . . . . . . . . . . . 5463 1 74 . 1 1 13 13 GLY HA3 H 1 3.849 . . . . . . . . . . . 5463 1 75 . 1 1 14 14 PHE H H 1 8.013 . . . . . . . . . . . 5463 1 76 . 1 1 14 14 PHE HB2 H 1 3.027 . . . . . . . . . . . 5463 1 77 . 1 1 14 14 PHE HB3 H 1 2.754 . . . . . . . . . . . 5463 1 78 . 1 1 14 14 PHE HD1 H 1 7.090 . . . . . . . . . . . 5463 1 79 . 1 1 14 14 PHE HZ H 1 6.988 . . . . . . . . . . . 5463 1 80 . 1 1 14 14 PHE HE1 H 1 7.195 . . . . . . . . . . . 5463 1 81 . 1 1 14 14 PHE HA H 1 4.573 . . . . . . . . . . . 5463 1 82 . 1 1 15 15 ARG H H 1 8.260 . . . . . . . . . . . 5463 1 83 . 1 1 15 15 ARG HA H 1 4.342 . . . . . . . . . . . 5463 1 84 . 1 1 15 15 ARG HD2 H 1 3.084 . . . . . . . . . . . 5463 1 85 . 1 1 15 15 ARG HB2 H 1 1.699 . . . . . . . . . . . 5463 1 86 . 1 1 15 15 ARG HG2 H 1 1.510 . . . . . . . . . . . 5463 1 87 . 1 1 15 15 ARG HE H 1 7.503 . . . . . . . . . . . 5463 1 88 . 1 1 16 16 GLY H H 1 7.892 . . . . . . . . . . . 5463 1 89 . 1 1 16 16 GLY HA2 H 1 3.941 . . . . . . . . . . . 5463 1 90 . 1 1 16 16 GLY HA3 H 1 3.513 . . . . . . . . . . . 5463 1 91 . 1 1 17 17 PRO HA H 1 4.474 . . . . . . . . . . . 5463 1 92 . 1 1 17 17 PRO HD2 H 1 3.442 . . . . . . . . . . . 5463 1 93 . 1 1 17 17 PRO HD3 H 1 3.368 . . . . . . . . . . . 5463 1 94 . 1 1 17 17 PRO HG3 H 1 2.180 . . . . . . . . . . . 5463 1 95 . 1 1 17 17 PRO HG2 H 1 2.000 . . . . . . . . . . . 5463 1 96 . 1 1 17 17 PRO HB2 H 1 1.765 . . . . . . . . . . . 5463 1 97 . 1 1 17 17 PRO HB3 H 1 1.528 . . . . . . . . . . . 5463 1 98 . 1 1 18 18 GLY H H 1 8.298 . . . . . . . . . . . 5463 1 99 . 1 1 18 18 GLY HA2 H 1 3.806 . . . . . . . . . . . 5463 1 100 . 1 1 18 18 GLY HA3 H 1 3.674 . . . . . . . . . . . 5463 1 101 . 1 1 19 19 PRO HA H 1 4.312 . . . . . . . . . . . 5463 1 102 . 1 1 19 19 PRO HB2 H 1 1.411 . . . . . . . . . . . 5463 1 103 . 1 1 19 19 PRO HD2 H 1 0.846 . . . . . . . . . . . 5463 1 104 . 1 1 19 19 PRO HB3 H 1 1.533 . . . . . . . . . . . 5463 1 105 . 1 1 20 20 GLN H H 1 8.076 . . . . . . . . . . . 5463 1 106 . 1 1 20 20 GLN HA H 1 4.222 . . . . . . . . . . . 5463 1 107 . 1 1 20 20 GLN HB2 H 1 2.088 . . . . . . . . . . . 5463 1 108 . 1 1 20 20 GLN HB3 H 1 1.874 . . . . . . . . . . . 5463 1 109 . 1 1 20 20 GLN HE21 H 1 7.205 . . . . . . . . . . . 5463 1 110 . 1 1 20 20 GLN HE22 H 1 6.729 . . . . . . . . . . . 5463 1 111 . 1 1 20 20 GLN HG2 H 1 1.717 . . . . . . . . . . . 5463 1 112 . 1 1 21 21 LEU H H 1 7.864 . . . . . . . . . . . 5463 1 113 . 1 1 21 21 LEU HA H 1 4.321 . . . . . . . . . . . 5463 1 114 . 1 1 21 21 LEU HG H 1 1.548 . . . . . . . . . . . 5463 1 115 . 1 1 21 21 LEU HB2 H 1 1.381 . . . . . . . . . . . 5463 1 116 . 1 1 21 21 LEU HD11 H 1 0.840 . . . . . . . . . . . 5463 1 117 . 1 1 21 21 LEU HD12 H 1 0.840 . . . . . . . . . . . 5463 1 118 . 1 1 21 21 LEU HD13 H 1 0.840 . . . . . . . . . . . 5463 1 119 . 1 1 21 21 LEU HD21 H 1 0.802 . . . . . . . . . . . 5463 1 120 . 1 1 21 21 LEU HD22 H 1 0.802 . . . . . . . . . . . 5463 1 121 . 1 1 21 21 LEU HD23 H 1 0.802 . . . . . . . . . . . 5463 1 122 . 1 1 21 21 LEU HB3 H 1 1.395 . . . . . . . . . . . 5463 1 stop_ save_