################################### # 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 26576 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-15N HSQC' . . . 26576 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 LEU H H 1 8.487 0.000 . 1 . . . . . 2 LEU H . 26576 1 2 . 1 . 1 2 2 LEU N N 15 122.164 0.000 . 1 . . . . . 2 LEU N . 26576 1 3 . 1 . 1 3 3 ASP H H 1 8.358 0.000 . 1 . . . . . 3 ASP H . 26576 1 4 . 1 . 1 3 3 ASP N N 15 120.690 0.000 . 1 . . . . . 3 ASP N . 26576 1 5 . 1 . 1 4 4 LYS H H 1 8.218 0.000 . 1 . . . . . 4 LYS H . 26576 1 6 . 1 . 1 4 4 LYS N N 15 120.334 0.000 . 1 . . . . . 4 LYS N . 26576 1 7 . 1 . 1 6 6 GLY H H 1 8.315 0.000 . 1 . . . . . 6 GLY H . 26576 1 8 . 1 . 1 6 6 GLY N N 15 109.517 0.000 . 1 . . . . . 6 GLY N . 26576 1 9 . 1 . 1 7 7 ASN H H 1 8.241 0.000 . 1 . . . . . 7 ASN H . 26576 1 10 . 1 . 1 7 7 ASN N N 15 118.741 0.000 . 1 . . . . . 7 ASN N . 26576 1 11 . 1 . 1 11 11 TRP H H 1 7.974 0.000 . 1 . . . . . 11 TRP H . 26576 1 12 . 1 . 1 11 11 TRP N N 15 119.787 0.000 . 1 . . . . . 11 TRP N . 26576 1 13 . 1 . 1 12 12 VAL H H 1 7.734 0.000 . 1 . . . . . 12 VAL H . 26576 1 14 . 1 . 1 12 12 VAL N N 15 121.689 0.000 . 1 . . . . . 12 VAL N . 26576 1 15 . 1 . 1 13 13 ALA H H 1 8.106 0.000 . 1 . . . . . 13 ALA H . 26576 1 16 . 1 . 1 13 13 ALA N N 15 126.879 0.000 . 1 . . . . . 13 ALA N . 26576 1 17 . 1 . 1 14 14 GLY H H 1 8.166 0.000 . 1 . . . . . 14 GLY H . 26576 1 18 . 1 . 1 14 14 GLY N N 15 107.877 0.000 . 1 . . . . . 14 GLY N . 26576 1 19 . 1 . 1 15 15 SER H H 1 7.985 0.000 . 1 . . . . . 15 SER H . 26576 1 20 . 1 . 1 15 15 SER N N 15 115.262 0.000 . 1 . . . . . 15 SER N . 26576 1 21 . 1 . 1 16 16 TYR H H 1 8.161 0.000 . 1 . . . . . 16 TYR H . 26576 1 22 . 1 . 1 16 16 TYR N N 15 121.691 0.000 . 1 . . . . . 16 TYR N . 26576 1 23 . 1 . 1 17 17 GLY H H 1 8.212 0.000 . 1 . . . . . 17 GLY H . 26576 1 24 . 1 . 1 17 17 GLY N N 15 110.115 0.000 . 1 . . . . . 17 GLY N . 26576 1 25 . 1 . 1 18 18 ASN H H 1 8.164 0.000 . 1 . . . . . 18 ASN H . 26576 1 26 . 1 . 1 18 18 ASN N N 15 118.279 0.000 . 1 . . . . . 18 ASN N . 26576 1 27 . 1 . 1 19 19 ASP H H 1 8.358 0.000 . 1 . . . . . 19 ASP H . 26576 1 28 . 1 . 1 19 19 ASP N N 15 120.057 0.000 . 1 . . . . . 19 ASP N . 26576 1 29 . 1 . 1 20 20 GLN H H 1 8.163 0.000 . 1 . . . . . 20 GLN H . 26576 1 30 . 1 . 1 20 20 GLN N N 15 119.545 0.000 . 1 . . . . . 20 GLN N . 26576 1 31 . 1 . 1 21 21 TRP H H 1 7.960 0.000 . 1 . . . . . 21 TRP H . 26576 1 32 . 1 . 1 21 21 TRP N N 15 120.578 0.000 . 1 . . . . . 21 TRP N . 26576 1 33 . 1 . 1 22 22 LEU H H 1 7.799 0.000 . 1 . . . . . 22 LEU H . 26576 1 34 . 1 . 1 22 22 LEU N N 15 122.720 0.000 . 1 . . . . . 22 LEU N . 26576 1 35 . 1 . 1 23 23 GLN H H 1 8.105 0.000 . 1 . . . . . 23 GLN H . 26576 1 36 . 1 . 1 23 23 GLN N N 15 120.873 0.000 . 1 . . . . . 23 GLN N . 26576 1 37 . 1 . 1 24 24 VAL H H 1 7.985 0.000 . 1 . . . . . 24 VAL H . 26576 1 38 . 1 . 1 24 24 VAL N N 15 120.735 0.000 . 1 . . . . . 24 VAL N . 26576 1 39 . 1 . 1 25 25 ASP H H 1 8.362 0.000 . 1 . . . . . 25 ASP H . 26576 1 40 . 1 . 1 25 25 ASP N N 15 123.545 0.000 . 1 . . . . . 25 ASP N . 26576 1 41 . 1 . 1 26 26 LEU H H 1 8.306 0.000 . 1 . . . . . 26 LEU H . 26576 1 42 . 1 . 1 26 26 LEU N N 15 123.930 0.000 . 1 . . . . . 26 LEU N . 26576 1 43 . 1 . 1 27 27 GLY H H 1 8.483 0.000 . 1 . . . . . 27 GLY H . 26576 1 44 . 1 . 1 27 27 GLY N N 15 108.888 0.000 . 1 . . . . . 27 GLY N . 26576 1 45 . 1 . 1 28 28 SER H H 1 8.097 0.000 . 1 . . . . . 28 SER H . 26576 1 46 . 1 . 1 28 28 SER N N 15 115.382 0.000 . 1 . . . . . 28 SER N . 26576 1 47 . 1 . 1 29 29 SER H H 1 8.309 0.000 . 1 . . . . . 29 SER H . 26576 1 48 . 1 . 1 29 29 SER N N 15 117.591 0.000 . 1 . . . . . 29 SER N . 26576 1 49 . 1 . 1 30 30 LYS H H 1 8.295 0.000 . 1 . . . . . 30 LYS H . 26576 1 50 . 1 . 1 30 30 LYS N N 15 122.851 0.000 . 1 . . . . . 30 LYS N . 26576 1 51 . 1 . 1 31 31 GLU H H 1 8.331 0.000 . 1 . . . . . 31 GLU H . 26576 1 52 . 1 . 1 31 31 GLU N N 15 121.308 0.000 . 1 . . . . . 31 GLU N . 26576 1 53 . 1 . 1 32 32 VAL H H 1 8.178 0.000 . 1 . . . . . 32 VAL H . 26576 1 54 . 1 . 1 32 32 VAL N N 15 120.899 0.000 . 1 . . . . . 32 VAL N . 26576 1 55 . 1 . 1 33 33 THR H H 1 8.143 0.000 . 1 . . . . . 33 THR H . 26576 1 56 . 1 . 1 33 33 THR N N 15 116.904 0.000 . 1 . . . . . 33 THR N . 26576 1 57 . 1 . 1 34 34 GLY H H 1 8.323 0.000 . 1 . . . . . 34 GLY H . 26576 1 58 . 1 . 1 34 34 GLY N N 15 110.815 0.000 . 1 . . . . . 34 GLY N . 26576 1 59 . 1 . 1 35 35 ILE H H 1 7.914 0.000 . 1 . . . . . 35 ILE H . 26576 1 60 . 1 . 1 35 35 ILE N N 15 119.970 0.000 . 1 . . . . . 35 ILE N . 26576 1 61 . 1 . 1 36 36 ILE H H 1 8.236 0.000 . 1 . . . . . 36 ILE H . 26576 1 62 . 1 . 1 36 36 ILE N N 15 124.928 0.000 . 1 . . . . . 36 ILE N . 26576 1 63 . 1 . 1 37 37 THR H H 1 8.201 0.000 . 1 . . . . . 37 THR H . 26576 1 64 . 1 . 1 37 37 THR N N 15 118.618 0.000 . 1 . . . . . 37 THR N . 26576 1 65 . 1 . 1 38 38 GLN H H 1 8.359 0.000 . 1 . . . . . 38 GLN H . 26576 1 66 . 1 . 1 38 38 GLN N N 15 122.656 0.000 . 1 . . . . . 38 GLN N . 26576 1 67 . 1 . 1 39 39 GLY H H 1 8.387 0.000 . 1 . . . . . 39 GLY H . 26576 1 68 . 1 . 1 39 39 GLY N N 15 110.087 0.000 . 1 . . . . . 39 GLY N . 26576 1 69 . 1 . 1 40 40 ALA H H 1 8.104 0.000 . 1 . . . . . 40 ALA H . 26576 1 70 . 1 . 1 40 40 ALA N N 15 123.643 0.000 . 1 . . . . . 40 ALA N . 26576 1 71 . 1 . 1 41 41 ARG H H 1 8.246 0.000 . 1 . . . . . 41 ARG H . 26576 1 72 . 1 . 1 41 41 ARG N N 15 119.709 0.000 . 1 . . . . . 41 ARG N . 26576 1 73 . 1 . 1 42 42 ASN H H 1 8.280 0.000 . 1 . . . . . 42 ASN H . 26576 1 74 . 1 . 1 42 42 ASN N N 15 119.304 0.000 . 1 . . . . . 42 ASN N . 26576 1 75 . 1 . 1 43 43 PHE H H 1 8.220 0.000 . 1 . . . . . 43 PHE H . 26576 1 76 . 1 . 1 43 43 PHE N N 15 120.967 0.000 . 1 . . . . . 43 PHE N . 26576 1 77 . 1 . 1 44 44 GLY H H 1 8.328 0.000 . 1 . . . . . 44 GLY H . 26576 1 78 . 1 . 1 44 44 GLY N N 15 110.212 0.000 . 1 . . . . . 44 GLY N . 26576 1 79 . 1 . 1 45 45 SER H H 1 8.115 0.000 . 1 . . . . . 45 SER H . 26576 1 80 . 1 . 1 45 45 SER N N 15 115.650 0.000 . 1 . . . . . 45 SER N . 26576 1 81 . 1 . 1 46 46 VAL H H 1 8.088 0.000 . 1 . . . . . 46 VAL H . 26576 1 82 . 1 . 1 46 46 VAL N N 15 121.285 0.000 . 1 . . . . . 46 VAL N . 26576 1 83 . 1 . 1 47 47 GLN H H 1 8.297 0.000 . 1 . . . . . 47 GLN H . 26576 1 84 . 1 . 1 47 47 GLN N N 15 123.534 0.000 . 1 . . . . . 47 GLN N . 26576 1 85 . 1 . 1 48 48 PHE H H 1 8.207 0.000 . 1 . . . . . 48 PHE H . 26576 1 86 . 1 . 1 48 48 PHE N N 15 122.054 0.000 . 1 . . . . . 48 PHE N . 26576 1 87 . 1 . 1 49 49 VAL H H 1 7.990 0.000 . 1 . . . . . 49 VAL H . 26576 1 88 . 1 . 1 49 49 VAL N N 15 123.814 0.000 . 1 . . . . . 49 VAL N . 26576 1 stop_ save_