################################### # 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 15831 _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-15N HSQC' . . . 15831 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $XEASY . . 15831 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 2 2 GLY H H 1 8.585 0.020 . 1 . . . . 2 GLY H . 15831 1 2 . 1 1 2 2 GLY N N 15 112.057 0.400 . 1 . . . . 2 GLY N . 15831 1 3 . 1 1 4 4 ILE H H 1 8.165 0.020 . 1 . . . . 4 ILE H . 15831 1 4 . 1 1 4 4 ILE N N 15 120.146 0.400 . 1 . . . . 4 ILE N . 15831 1 5 . 1 1 5 5 GLY H H 1 8.421 0.020 . 1 . . . . 5 GLY H . 15831 1 6 . 1 1 5 5 GLY N N 15 112.888 0.400 . 1 . . . . 5 GLY N . 15831 1 7 . 1 1 6 6 ALA H H 1 8.073 0.020 . 1 . . . . 6 ALA H . 15831 1 8 . 1 1 6 6 ALA N N 15 123.610 0.400 . 1 . . . . 6 ALA N . 15831 1 9 . 1 1 7 7 GLU H H 1 8.386 0.020 . 1 . . . . 7 GLU H . 15831 1 10 . 1 1 7 7 GLU N N 15 119.391 0.400 . 1 . . . . 7 GLU N . 15831 1 11 . 1 1 8 8 ALA H H 1 8.136 0.020 . 1 . . . . 8 ALA H . 15831 1 12 . 1 1 8 8 ALA N N 15 123.888 0.400 . 1 . . . . 8 ALA N . 15831 1 13 . 1 1 9 9 ASP H H 1 8.125 0.020 . 1 . . . . 9 ASP H . 15831 1 14 . 1 1 9 9 ASP N N 15 119.127 0.400 . 1 . . . . 9 ASP N . 15831 1 15 . 1 1 10 10 GLU H H 1 8.301 0.020 . 1 . . . . 10 GLU H . 15831 1 16 . 1 1 10 10 GLU N N 15 120.876 0.400 . 1 . . . . 10 GLU N . 15831 1 17 . 1 1 11 11 ASN H H 1 8.372 0.020 . 1 . . . . 11 ASN H . 15831 1 18 . 1 1 11 11 ASN N N 15 118.650 0.400 . 1 . . . . 11 ASN N . 15831 1 19 . 1 1 12 12 GLN H H 1 8.152 0.020 . 1 . . . . 12 GLN H . 15831 1 20 . 1 1 12 12 GLN N N 15 120.304 0.400 . 1 . . . . 12 GLN N . 15831 1 21 . 1 1 13 13 THR H H 1 8.147 0.020 . 1 . . . . 13 THR H . 15831 1 22 . 1 1 13 13 THR N N 15 115.682 0.400 . 1 . . . . 13 THR N . 15831 1 23 . 1 1 14 14 VAL H H 1 8.089 0.020 . 1 . . . . 14 VAL H . 15831 1 24 . 1 1 14 14 VAL N N 15 122.166 0.400 . 1 . . . . 14 VAL N . 15831 1 25 . 1 1 15 15 GLU H H 1 8.327 0.020 . 1 . . . . 15 GLU H . 15831 1 26 . 1 1 15 15 GLU N N 15 123.803 0.400 . 1 . . . . 15 GLU N . 15831 1 27 . 1 1 16 16 GLU H H 1 8.261 0.020 . 1 . . . . 16 GLU H . 15831 1 28 . 1 1 16 16 GLU N N 15 121.468 0.400 . 1 . . . . 16 GLU N . 15831 1 29 . 1 1 17 17 MET H H 1 8.222 0.020 . 1 . . . . 17 MET H . 15831 1 30 . 1 1 17 17 MET N N 15 121.075 0.400 . 1 . . . . 17 MET N . 15831 1 31 . 1 1 18 18 LYS H H 1 8.176 0.020 . 1 . . . . 18 LYS H . 15831 1 32 . 1 1 18 18 LYS N N 15 122.791 0.400 . 1 . . . . 18 LYS N . 15831 1 33 . 1 1 19 19 VAL H H 1 8.023 0.020 . 1 . . . . 19 VAL H . 15831 1 34 . 1 1 19 19 VAL N N 15 121.031 0.400 . 1 . . . . 19 VAL N . 15831 1 35 . 1 1 20 20 GLU H H 1 8.370 0.020 . 1 . . . . 20 GLU H . 15831 1 36 . 1 1 20 20 GLU N N 15 123.881 0.400 . 1 . . . . 20 GLU N . 15831 1 37 . 1 1 21 21 GLN H H 1 8.147 0.020 . 1 . . . . 21 GLN H . 15831 1 38 . 1 1 21 21 GLN N N 15 120.611 0.400 . 1 . . . . 21 GLN N . 15831 1 39 . 1 1 22 22 TYR H H 1 8.120 0.020 . 1 . . . . 22 TYR H . 15831 1 40 . 1 1 22 22 TYR N N 15 120.402 0.400 . 1 . . . . 22 TYR N . 15831 1 41 . 1 1 23 23 GLY H H 1 8.060 0.020 . 1 . . . . 23 GLY H . 15831 1 42 . 1 1 23 23 GLY N N 15 109.826 0.400 . 1 . . . . 23 GLY N . 15831 1 43 . 1 1 25 25 GLN H H 1 8.487 0.020 . 1 . . . . 25 GLN H . 15831 1 44 . 1 1 25 25 GLN N N 15 119.833 0.400 . 1 . . . . 25 GLN N . 15831 1 45 . 1 1 26 26 THR H H 1 8.076 0.020 . 1 . . . . 26 THR H . 15831 1 46 . 1 1 26 26 THR N N 15 114.748 0.400 . 1 . . . . 26 THR N . 15831 1 47 . 1 1 27 27 THR H H 1 8.085 0.020 . 1 . . . . 27 THR H . 15831 1 48 . 1 1 27 27 THR N N 15 118.549 0.400 . 1 . . . . 27 THR N . 15831 1 49 . 1 1 29 29 ARG H H 1 8.327 0.020 . 1 . . . . 29 ARG H . 15831 1 50 . 1 1 29 29 ARG N N 15 121.020 0.400 . 1 . . . . 29 ARG N . 15831 1 51 . 1 1 30 30 GLY H H 1 8.277 0.020 . 1 . . . . 30 GLY H . 15831 1 52 . 1 1 30 30 GLY N N 15 109.439 0.400 . 1 . . . . 30 GLY N . 15831 1 53 . 1 1 31 31 GLU H H 1 8.147 0.020 . 1 . . . . 31 GLU H . 15831 1 54 . 1 1 31 31 GLU N N 15 119.938 0.400 . 1 . . . . 31 GLU N . 15831 1 55 . 1 1 32 32 LEU H H 1 8.188 0.020 . 1 . . . . 32 LEU H . 15831 1 56 . 1 1 32 32 LEU N N 15 122.827 0.400 . 1 . . . . 32 LEU N . 15831 1 57 . 1 1 33 33 VAL H H 1 8.042 0.020 . 1 . . . . 33 VAL H . 15831 1 58 . 1 1 33 33 VAL N N 15 122.646 0.400 . 1 . . . . 33 VAL N . 15831 1 59 . 1 1 35 35 ASP H H 1 8.227 0.020 . 1 . . . . 35 ASP H . 15831 1 60 . 1 1 35 35 ASP N N 15 121.317 0.400 . 1 . . . . 35 ASP N . 15831 1 61 . 1 1 37 37 GLU H H 1 8.302 0.020 . 1 . . . . 37 GLU H . 15831 1 62 . 1 1 37 37 GLU N N 15 121.785 0.400 . 1 . . . . 37 GLU N . 15831 1 63 . 1 1 39 39 GLU H H 1 8.373 0.020 . 1 . . . . 39 GLU H . 15831 1 64 . 1 1 39 39 GLU N N 15 120.138 0.400 . 1 . . . . 39 GLU N . 15831 1 65 . 1 1 40 40 LEU H H 1 8.182 0.020 . 1 . . . . 40 LEU H . 15831 1 66 . 1 1 40 40 LEU N N 15 123.284 0.400 . 1 . . . . 40 LEU N . 15831 1 67 . 1 1 41 41 ILE H H 1 7.977 0.020 . 1 . . . . 41 ILE H . 15831 1 68 . 1 1 41 41 ILE N N 15 121.248 0.400 . 1 . . . . 41 ILE N . 15831 1 69 . 1 1 42 42 ASP H H 1 8.258 0.020 . 1 . . . . 42 ASP H . 15831 1 70 . 1 1 42 42 ASP N N 15 123.929 0.400 . 1 . . . . 42 ASP N . 15831 1 71 . 1 1 43 43 SER H H 1 8.360 0.020 . 1 . . . . 43 SER H . 15831 1 72 . 1 1 43 43 SER N N 15 117.806 0.400 . 1 . . . . 43 SER N . 15831 1 73 . 1 1 44 44 THR H H 1 8.212 0.020 . 1 . . . . 44 THR H . 15831 1 74 . 1 1 44 44 THR N N 15 114.898 0.400 . 1 . . . . 44 THR N . 15831 1 75 . 1 1 45 45 LYS H H 1 7.832 0.020 . 1 . . . . 45 LYS H . 15831 1 76 . 1 1 45 45 LYS N N 15 122.161 0.400 . 1 . . . . 45 LYS N . 15831 1 77 . 1 1 46 46 LEU H H 1 7.918 0.020 . 1 . . . . 46 LEU H . 15831 1 78 . 1 1 46 46 LEU N N 15 122.245 0.400 . 1 . . . . 46 LEU N . 15831 1 79 . 1 1 47 47 ILE H H 1 7.832 0.020 . 1 . . . . 47 ILE H . 15831 1 80 . 1 1 47 47 ILE N N 15 120.248 0.400 . 1 . . . . 47 ILE N . 15831 1 81 . 1 1 48 48 GLU H H 1 8.262 0.020 . 1 . . . . 48 GLU H . 15831 1 82 . 1 1 48 48 GLU N N 15 124.444 0.400 . 1 . . . . 48 GLU N . 15831 1 83 . 1 1 49 49 VAL H H 1 8.062 0.020 . 1 . . . . 49 VAL H . 15831 1 84 . 1 1 49 49 VAL N N 15 121.393 0.400 . 1 . . . . 49 VAL N . 15831 1 85 . 1 1 50 50 GLN H H 1 7.885 0.020 . 1 . . . . 50 GLN H . 15831 1 86 . 1 1 50 50 GLN N N 15 128.501 0.400 . 1 . . . . 50 GLN N . 15831 1 stop_ save_