################################### # 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 15832 _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' . . . 15832 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 . . 15832 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 3 3 PHE H H 1 7.842 0.020 . 1 . . . . 3 PHE H . 15832 1 2 . 1 1 3 3 PHE N N 15 118.811 0.400 . 1 . . . . 3 PHE N . 15832 1 3 . 1 1 4 4 TYR H H 1 7.628 0.020 . 1 . . . . 4 TYR H . 15832 1 4 . 1 1 4 4 TYR N N 15 118.031 0.400 . 1 . . . . 4 TYR N . 15832 1 5 . 1 1 5 5 SER H H 1 8.103 0.020 . 1 . . . . 5 SER H . 15832 1 6 . 1 1 5 5 SER N N 15 115.849 0.400 . 1 . . . . 5 SER N . 15832 1 7 . 1 1 6 6 LYS H H 1 8.248 0.020 . 1 . . . . 6 LYS H . 15832 1 8 . 1 1 6 6 LYS N N 15 122.272 0.400 . 1 . . . . 6 LYS N . 15832 1 9 . 1 1 7 7 GLN H H 1 8.180 0.020 . 1 . . . . 7 GLN H . 15832 1 10 . 1 1 7 7 GLN N N 15 119.041 0.400 . 1 . . . . 7 GLN N . 15832 1 11 . 1 1 8 8 ASP H H 1 8.026 0.020 . 1 . . . . 8 ASP H . 15832 1 12 . 1 1 8 8 ASP N N 15 119.369 0.400 . 1 . . . . 8 ASP N . 15832 1 13 . 1 1 9 9 TYR H H 1 8.433 0.020 . 1 . . . . 9 TYR H . 15832 1 14 . 1 1 9 9 TYR N N 15 120.839 0.400 . 1 . . . . 9 TYR N . 15832 1 15 . 1 1 10 10 ASN H H 1 8.249 0.020 . 1 . . . . 10 ASN H . 15832 1 16 . 1 1 10 10 ASN N N 15 119.601 0.400 . 1 . . . . 10 ASN N . 15832 1 17 . 1 1 11 11 MET H H 1 8.222 0.020 . 1 . . . . 11 MET H . 15832 1 18 . 1 1 11 11 MET N N 15 120.234 0.400 . 1 . . . . 11 MET N . 15832 1 19 . 1 1 12 12 ASP H H 1 8.377 0.020 . 1 . . . . 12 ASP H . 15832 1 20 . 1 1 12 12 ASP N N 15 120.960 0.400 . 1 . . . . 12 ASP N . 15832 1 21 . 1 1 13 13 LEU H H 1 7.900 0.020 . 1 . . . . 13 LEU H . 15832 1 22 . 1 1 13 13 LEU N N 15 121.087 0.400 . 1 . . . . 13 LEU N . 15832 1 23 . 1 1 14 14 GLU H H 1 8.392 0.020 . 1 . . . . 14 GLU H . 15832 1 24 . 1 1 14 14 GLU N N 15 120.561 0.400 . 1 . . . . 14 GLU N . 15832 1 25 . 1 1 15 15 LEU H H 1 8.389 0.020 . 1 . . . . 15 LEU H . 15832 1 26 . 1 1 15 15 LEU N N 15 121.507 0.400 . 1 . . . . 15 LEU N . 15832 1 27 . 1 1 16 16 ASP H H 1 8.473 0.020 . 1 . . . . 16 ASP H . 15832 1 28 . 1 1 16 16 ASP N N 15 118.010 0.400 . 1 . . . . 16 ASP N . 15832 1 29 . 1 1 17 17 GLU H H 1 8.038 0.020 . 1 . . . . 17 GLU H . 15832 1 30 . 1 1 17 17 GLU N N 15 118.354 0.400 . 1 . . . . 17 GLU N . 15832 1 31 . 1 1 18 18 TYR H H 1 7.862 0.020 . 1 . . . . 18 TYR H . 15832 1 32 . 1 1 18 18 TYR N N 15 117.715 0.400 . 1 . . . . 18 TYR N . 15832 1 33 . 1 1 19 19 TYR H H 1 8.097 0.020 . 1 . . . . 19 TYR H . 15832 1 34 . 1 1 19 19 TYR N N 15 118.502 0.400 . 1 . . . . 19 TYR N . 15832 1 35 . 1 1 20 20 ASN H H 1 8.210 0.020 . 1 . . . . 20 ASN H . 15832 1 36 . 1 1 20 20 ASN N N 15 117.515 0.400 . 1 . . . . 20 ASN N . 15832 1 37 . 1 1 21 21 LYS H H 1 7.903 0.020 . 1 . . . . 21 LYS H . 15832 1 38 . 1 1 21 21 LYS N N 15 118.771 0.400 . 1 . . . . 21 LYS N . 15832 1 39 . 1 1 22 22 THR H H 1 7.796 0.020 . 1 . . . . 22 THR H . 15832 1 40 . 1 1 22 22 THR N N 15 113.269 0.400 . 1 . . . . 22 THR N . 15832 1 41 . 1 1 23 23 LEU H H 1 7.825 0.020 . 1 . . . . 23 LEU H . 15832 1 42 . 1 1 23 23 LEU N N 15 121.692 0.400 . 1 . . . . 23 LEU N . 15832 1 43 . 1 1 24 24 ALA H H 1 7.756 0.020 . 1 . . . . 24 ALA H . 15832 1 44 . 1 1 24 24 ALA N N 15 122.625 0.400 . 1 . . . . 24 ALA N . 15832 1 45 . 1 1 25 25 THR H H 1 7.915 0.020 . 1 . . . . 25 THR H . 15832 1 46 . 1 1 25 25 THR N N 15 112.486 0.400 . 1 . . . . 25 THR N . 15832 1 47 . 1 1 26 26 GLU H H 1 8.189 0.020 . 1 . . . . 26 GLU H . 15832 1 48 . 1 1 26 26 GLU N N 15 122.735 0.400 . 1 . . . . 26 GLU N . 15832 1 49 . 1 1 27 27 ASN H H 1 8.429 0.020 . 1 . . . . 27 ASN H . 15832 1 50 . 1 1 27 27 ASN N N 15 120.226 0.400 . 1 . . . . 27 ASN N . 15832 1 51 . 1 1 28 28 ASN H H 1 8.347 0.020 . 1 . . . . 28 ASN H . 15832 1 52 . 1 1 28 28 ASN N N 15 119.287 0.400 . 1 . . . . 28 ASN N . 15832 1 53 . 1 1 29 29 THR H H 1 8.053 0.020 . 1 . . . . 29 THR H . 15832 1 54 . 1 1 29 29 THR N N 15 114.051 0.400 . 1 . . . . 29 THR N . 15832 1 55 . 1 1 30 30 ALA H H 1 8.172 0.020 . 1 . . . . 30 ALA H . 15832 1 56 . 1 1 30 30 ALA N N 15 125.613 0.400 . 1 . . . . 30 ALA N . 15832 1 57 . 1 1 31 31 ALA H H 1 8.072 0.020 . 1 . . . . 31 ALA H . 15832 1 58 . 1 1 31 31 ALA N N 15 122.258 0.400 . 1 . . . . 31 ALA N . 15832 1 59 . 1 1 32 32 THR H H 1 7.915 0.020 . 1 . . . . 32 THR H . 15832 1 60 . 1 1 32 32 THR N N 15 112.430 0.400 . 1 . . . . 32 THR N . 15832 1 61 . 1 1 33 33 ARG H H 1 8.322 0.020 . 1 . . . . 33 ARG H . 15832 1 62 . 1 1 33 33 ARG N N 15 122.341 0.400 . 1 . . . . 33 ARG N . 15832 1 63 . 1 1 34 34 ASN H H 1 8.358 0.020 . 1 . . . . 34 ASN H . 15832 1 64 . 1 1 34 34 ASN N N 15 119.253 0.400 . 1 . . . . 34 ASN N . 15832 1 65 . 1 1 35 35 SER H H 1 8.166 0.020 . 1 . . . . 35 SER H . 15832 1 66 . 1 1 35 35 SER N N 15 115.508 0.400 . 1 . . . . 35 SER N . 15832 1 67 . 1 1 36 36 ASP H H 1 8.264 0.020 . 1 . . . . 36 ASP H . 15832 1 68 . 1 1 36 36 ASP N N 15 121.691 0.400 . 1 . . . . 36 ASP N . 15832 1 69 . 1 1 37 37 PHE H H 1 8.107 0.020 . 1 . . . . 37 PHE H . 15832 1 70 . 1 1 37 37 PHE N N 15 119.997 0.400 . 1 . . . . 37 PHE N . 15832 1 71 . 1 1 39 39 VAL H H 1 8.036 0.020 . 1 . . . . 39 VAL H . 15832 1 72 . 1 1 39 39 VAL N N 15 117.149 0.400 . 1 . . . . 39 VAL N . 15832 1 73 . 1 1 40 40 TRP H H 1 8.118 0.020 . 1 . . . . 40 TRP H . 15832 1 74 . 1 1 40 40 TRP N N 15 122.720 0.400 . 1 . . . . 40 TRP N . 15832 1 75 . 1 1 41 41 ASP H H 1 8.123 0.020 . 1 . . . . 41 ASP H . 15832 1 76 . 1 1 41 41 ASP N N 15 118.580 0.400 . 1 . . . . 41 ASP N . 15832 1 77 . 1 1 42 42 ASP H H 1 7.945 0.020 . 1 . . . . 42 ASP H . 15832 1 78 . 1 1 42 42 ASP N N 15 118.491 0.400 . 1 . . . . 42 ASP N . 15832 1 79 . 1 1 43 43 TYR H H 1 7.818 0.020 . 1 . . . . 43 TYR H . 15832 1 80 . 1 1 43 43 TYR N N 15 119.005 0.400 . 1 . . . . 43 TYR N . 15832 1 81 . 1 1 44 44 LYS H H 1 7.754 0.020 . 1 . . . . 44 LYS H . 15832 1 82 . 1 1 44 44 LYS N N 15 121.017 0.400 . 1 . . . . 44 LYS N . 15832 1 83 . 1 1 45 45 SER H H 1 8.119 0.020 . 1 . . . . 45 SER H . 15832 1 84 . 1 1 45 45 SER N N 15 115.325 0.400 . 1 . . . . 45 SER N . 15832 1 85 . 1 1 46 46 SER H H 1 8.060 0.020 . 1 . . . . 46 SER H . 15832 1 86 . 1 1 46 46 SER N N 15 117.177 0.400 . 1 . . . . 46 SER N . 15832 1 87 . 1 1 47 47 VAL H H 1 7.836 0.020 . 1 . . . . 47 VAL H . 15832 1 88 . 1 1 47 47 VAL N N 15 118.819 0.400 . 1 . . . . 47 VAL N . 15832 1 89 . 1 1 48 48 ASP H H 1 8.037 0.020 . 1 . . . . 48 ASP H . 15832 1 90 . 1 1 48 48 ASP N N 15 122.015 0.400 . 1 . . . . 48 ASP N . 15832 1 91 . 1 1 49 49 ASP H H 1 8.028 0.020 . 1 . . . . 49 ASP H . 15832 1 92 . 1 1 49 49 ASP N N 15 119.123 0.400 . 1 . . . . 49 ASP N . 15832 1 93 . 1 1 50 50 LEU H H 1 7.900 0.020 . 1 . . . . 50 LEU H . 15832 1 94 . 1 1 50 50 LEU N N 15 121.178 0.400 . 1 . . . . 50 LEU N . 15832 1 95 . 1 1 51 51 GLN H H 1 7.668 0.020 . 1 . . . . 51 GLN H . 15832 1 96 . 1 1 51 51 GLN N N 15 124.453 0.400 . 1 . . . . 51 GLN N . 15832 1 stop_ save_