################################### # 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 11519 _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 '3D HNCA' . . . 11519 1 2 '2D 1H-15N HSQC' . . . 11519 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 LEU CA C 13 54.964 0.300 . 1 . . . . 2 LEU CA . 11519 1 2 . 1 1 3 3 SER H H 1 9.530 0.030 . 1 . . . . 3 SER H . 11519 1 3 . 1 1 3 3 SER CA C 13 57.404 0.300 . 1 . . . . 3 SER CA . 11519 1 4 . 1 1 3 3 SER N N 15 121.040 0.300 . 1 . . . . 3 SER N . 11519 1 5 . 1 1 4 4 ASP H H 1 9.177 0.030 . 1 . . . . 4 ASP H . 11519 1 6 . 1 1 4 4 ASP N N 15 122.323 0.300 . 1 . . . . 4 ASP N . 11519 1 7 . 1 1 5 5 GLU H H 1 8.799 0.030 . 1 . . . . 5 GLU H . 11519 1 8 . 1 1 5 5 GLU CA C 13 59.933 0.300 . 1 . . . . 5 GLU CA . 11519 1 9 . 1 1 5 5 GLU N N 15 119.889 0.300 . 1 . . . . 5 GLU N . 11519 1 10 . 1 1 6 6 ASP H H 1 8.037 0.030 . 1 . . . . 6 ASP H . 11519 1 11 . 1 1 6 6 ASP CA C 13 57.192 0.300 . 1 . . . . 6 ASP CA . 11519 1 12 . 1 1 6 6 ASP N N 15 122.582 0.300 . 1 . . . . 6 ASP N . 11519 1 13 . 1 1 7 7 PHE H H 1 9.024 0.030 . 1 . . . . 7 PHE H . 11519 1 14 . 1 1 7 7 PHE CA C 13 62.708 0.300 . 1 . . . . 7 PHE CA . 11519 1 15 . 1 1 7 7 PHE N N 15 121.683 0.300 . 1 . . . . 7 PHE N . 11519 1 16 . 1 1 8 8 LYS H H 1 7.864 0.030 . 1 . . . . 8 LYS H . 11519 1 17 . 1 1 8 8 LYS CA C 13 58.800 0.300 . 1 . . . . 8 LYS CA . 11519 1 18 . 1 1 8 8 LYS N N 15 118.695 0.300 . 1 . . . . 8 LYS N . 11519 1 19 . 1 1 9 9 ALA H H 1 7.703 0.030 . 1 . . . . 9 ALA H . 11519 1 20 . 1 1 9 9 ALA CA C 13 54.999 0.300 . 1 . . . . 9 ALA CA . 11519 1 21 . 1 1 9 9 ALA N N 15 122.077 0.300 . 1 . . . . 9 ALA N . 11519 1 22 . 1 1 10 10 VAL H H 1 7.950 0.030 . 1 . . . . 10 VAL H . 11519 1 23 . 1 1 10 10 VAL CA C 13 65.572 0.300 . 1 . . . . 10 VAL CA . 11519 1 24 . 1 1 10 10 VAL N N 15 117.631 0.300 . 1 . . . . 10 VAL N . 11519 1 25 . 1 1 11 11 PHE H H 1 8.486 0.030 . 1 . . . . 11 PHE H . 11519 1 26 . 1 1 11 11 PHE CA C 13 60.250 0.300 . 1 . . . . 11 PHE CA . 11519 1 27 . 1 1 11 11 PHE N N 15 113.721 0.300 . 1 . . . . 11 PHE N . 11519 1 28 . 1 1 12 12 GLY H H 1 8.167 0.030 . 1 . . . . 12 GLY H . 11519 1 29 . 1 1 12 12 GLY CA C 13 46.301 0.300 . 1 . . . . 12 GLY CA . 11519 1 30 . 1 1 12 12 GLY N N 15 108.532 0.300 . 1 . . . . 12 GLY N . 11519 1 31 . 1 1 13 13 MET H H 1 7.618 0.030 . 1 . . . . 13 MET H . 11519 1 32 . 1 1 13 13 MET CA C 13 53.550 0.300 . 1 . . . . 13 MET CA . 11519 1 33 . 1 1 13 13 MET N N 15 113.910 0.300 . 1 . . . . 13 MET N . 11519 1 34 . 1 1 14 14 THR H H 1 8.203 0.030 . 1 . . . . 14 THR H . 11519 1 35 . 1 1 14 14 THR CA C 13 60.970 0.300 . 1 . . . . 14 THR CA . 11519 1 36 . 1 1 14 14 THR N N 15 107.305 0.300 . 1 . . . . 14 THR N . 11519 1 37 . 1 1 15 15 ARG H H 1 8.796 0.030 . 1 . . . . 15 ARG H . 11519 1 38 . 1 1 15 15 ARG CA C 13 60.374 0.300 . 1 . . . . 15 ARG CA . 11519 1 39 . 1 1 15 15 ARG N N 15 120.823 0.300 . 1 . . . . 15 ARG N . 11519 1 40 . 1 1 16 16 SER H H 1 8.217 0.030 . 1 . . . . 16 SER H . 11519 1 41 . 1 1 16 16 SER CA C 13 60.993 0.300 . 1 . . . . 16 SER CA . 11519 1 42 . 1 1 16 16 SER N N 15 113.836 0.300 . 1 . . . . 16 SER N . 11519 1 43 . 1 1 17 17 ALA H H 1 7.644 0.030 . 1 . . . . 17 ALA H . 11519 1 44 . 1 1 17 17 ALA CA C 13 54.805 0.300 . 1 . . . . 17 ALA CA . 11519 1 45 . 1 1 17 17 ALA N N 15 125.276 0.300 . 1 . . . . 17 ALA N . 11519 1 46 . 1 1 18 18 PHE H H 1 8.474 0.030 . 1 . . . . 18 PHE H . 11519 1 47 . 1 1 18 18 PHE CA C 13 61.241 0.300 . 1 . . . . 18 PHE CA . 11519 1 48 . 1 1 18 18 PHE N N 15 121.724 0.300 . 1 . . . . 18 PHE N . 11519 1 49 . 1 1 19 19 ALA H H 1 7.795 0.030 . 1 . . . . 19 ALA H . 11519 1 50 . 1 1 19 19 ALA CA C 13 53.591 0.300 . 1 . . . . 19 ALA CA . 11519 1 51 . 1 1 19 19 ALA N N 15 117.561 0.300 . 1 . . . . 19 ALA N . 11519 1 52 . 1 1 20 20 ASN H H 1 7.210 0.030 . 1 . . . . 20 ASN H . 11519 1 53 . 1 1 20 20 ASN CA C 13 53.196 0.300 . 1 . . . . 20 ASN CA . 11519 1 54 . 1 1 20 20 ASN N N 15 113.539 0.300 . 1 . . . . 20 ASN N . 11519 1 55 . 1 1 21 21 LEU H H 1 7.419 0.030 . 1 . . . . 21 LEU H . 11519 1 56 . 1 1 21 21 LEU CA C 13 53.196 0.300 . 1 . . . . 21 LEU CA . 11519 1 57 . 1 1 21 21 LEU N N 15 121.937 0.300 . 1 . . . . 21 LEU N . 11519 1 58 . 1 1 22 22 PRO CA C 13 62.390 0.300 . 1 . . . . 22 PRO CA . 11519 1 59 . 1 1 23 23 LEU H H 1 8.855 0.030 . 1 . . . . 23 LEU H . 11519 1 60 . 1 1 23 23 LEU CA C 13 58.966 0.300 . 1 . . . . 23 LEU CA . 11519 1 61 . 1 1 23 23 LEU N N 15 125.726 0.300 . 1 . . . . 23 LEU N . 11519 1 62 . 1 1 24 24 TRP H H 1 7.955 0.030 . 1 . . . . 24 TRP H . 11519 1 63 . 1 1 24 24 TRP CA C 13 58.860 0.300 . 1 . . . . 24 TRP CA . 11519 1 64 . 1 1 24 24 TRP N N 15 114.827 0.300 . 1 . . . . 24 TRP N . 11519 1 65 . 1 1 25 25 LYS H H 1 6.067 0.030 . 1 . . . . 25 LYS H . 11519 1 66 . 1 1 25 25 LYS CA C 13 58.504 0.300 . 1 . . . . 25 LYS CA . 11519 1 67 . 1 1 25 25 LYS N N 15 123.900 0.300 . 1 . . . . 25 LYS N . 11519 1 68 . 1 1 26 26 GLN H H 1 7.612 0.030 . 1 . . . . 26 GLN H . 11519 1 69 . 1 1 26 26 GLN CA C 13 59.101 0.300 . 1 . . . . 26 GLN CA . 11519 1 70 . 1 1 26 26 GLN N N 15 118.799 0.300 . 1 . . . . 26 GLN N . 11519 1 71 . 1 1 27 27 GLN H H 1 8.240 0.030 . 1 . . . . 27 GLN H . 11519 1 72 . 1 1 27 27 GLN CA C 13 58.942 0.300 . 1 . . . . 27 GLN CA . 11519 1 73 . 1 1 27 27 GLN N N 15 115.478 0.300 . 1 . . . . 27 GLN N . 11519 1 74 . 1 1 28 28 ASN H H 1 7.968 0.030 . 1 . . . . 28 ASN H . 11519 1 75 . 1 1 28 28 ASN CA C 13 56.449 0.300 . 1 . . . . 28 ASN CA . 11519 1 76 . 1 1 28 28 ASN N N 15 119.398 0.300 . 1 . . . . 28 ASN N . 11519 1 77 . 1 1 29 29 LEU H H 1 8.450 0.030 . 1 . . . . 29 LEU H . 11519 1 78 . 1 1 29 29 LEU CA C 13 58.465 0.300 . 1 . . . . 29 LEU CA . 11519 1 79 . 1 1 29 29 LEU N N 15 121.308 0.300 . 1 . . . . 29 LEU N . 11519 1 80 . 1 1 30 30 LYS H H 1 8.280 0.030 . 1 . . . . 30 LYS H . 11519 1 81 . 1 1 30 30 LYS CA C 13 61.187 0.300 . 1 . . . . 30 LYS CA . 11519 1 82 . 1 1 30 30 LYS N N 15 118.117 0.300 . 1 . . . . 30 LYS N . 11519 1 83 . 1 1 31 31 LYS H H 1 8.047 0.030 . 1 . . . . 31 LYS H . 11519 1 84 . 1 1 31 31 LYS CA C 13 59.285 0.300 . 1 . . . . 31 LYS CA . 11519 1 85 . 1 1 31 31 LYS N N 15 119.233 0.300 . 1 . . . . 31 LYS N . 11519 1 86 . 1 1 32 32 GLU H H 1 8.283 0.030 . 1 . . . . 32 GLU H . 11519 1 87 . 1 1 32 32 GLU CA C 13 58.995 0.300 . 1 . . . . 32 GLU CA . 11519 1 88 . 1 1 32 32 GLU N N 15 119.751 0.300 . 1 . . . . 32 GLU N . 11519 1 89 . 1 1 33 33 LYS H H 1 7.843 0.030 . 1 . . . . 33 LYS H . 11519 1 90 . 1 1 33 33 LYS CA C 13 54.876 0.300 . 1 . . . . 33 LYS CA . 11519 1 91 . 1 1 33 33 LYS N N 15 114.573 0.300 . 1 . . . . 33 LYS N . 11519 1 92 . 1 1 34 34 GLY H H 1 7.921 0.030 . 1 . . . . 34 GLY H . 11519 1 93 . 1 1 34 34 GLY CA C 13 46.248 0.300 . 1 . . . . 34 GLY CA . 11519 1 94 . 1 1 34 34 GLY N N 15 107.848 0.300 . 1 . . . . 34 GLY N . 11519 1 95 . 1 1 35 35 LEU H H 1 7.753 0.030 . 1 . . . . 35 LEU H . 11519 1 96 . 1 1 35 35 LEU CA C 13 54.257 0.300 . 1 . . . . 35 LEU CA . 11519 1 97 . 1 1 35 35 LEU N N 15 120.440 0.300 . 1 . . . . 35 LEU N . 11519 1 98 . 1 1 36 36 PHE H H 1 7.619 0.030 . 1 . . . . 36 PHE H . 11519 1 99 . 1 1 36 36 PHE CA C 13 59.561 0.300 . 1 . . . . 36 PHE CA . 11519 1 100 . 1 1 36 36 PHE N N 15 124.040 0.300 . 1 . . . . 36 PHE N . 11519 1 stop_ save_