################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30731 _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 $chem_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 NCACX' . . . 30731 1 2 '3D NCOCX' . . . 30731 1 3 '3D CANCX' . . . 30731 1 4 '3D CONCX' . . . 30731 1 5 '2D 13C-13C' . . . 30731 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 16 16 LYS C C 13 174.019 0.000 . 1 . . . . 1 16 LYS C . 30731 1 2 . 1 . 1 16 16 LYS CA C 13 54.258 0.058 . 1 . . . . 1 16 LYS CA . 30731 1 3 . 1 . 1 16 16 LYS CB C 13 34.714 0.000 . 1 . . . . 1 16 LYS CB . 30731 1 4 . 1 . 1 16 16 LYS N N 15 123.543 0.000 . 1 . . . . 1 16 LYS N . 30731 1 5 . 1 . 1 17 17 LEU C C 13 175.031 0.043 . 1 . . . . 1 17 LEU C . 30731 1 6 . 1 . 1 17 17 LEU CA C 13 54.772 0.186 . 1 . . . . 1 17 LEU CA . 30731 1 7 . 1 . 1 17 17 LEU CB C 13 44.557 0.204 . 1 . . . . 1 17 LEU CB . 30731 1 8 . 1 . 1 17 17 LEU CG C 13 29.964 0.159 . 1 . . . . 1 17 LEU CG . 30731 1 9 . 1 . 1 17 17 LEU N N 15 126.535 0.213 . 1 . . . . 1 17 LEU N . 30731 1 10 . 1 . 1 18 18 VAL C C 13 173.027 0.176 . 1 . . . . 1 18 VAL C . 30731 1 11 . 1 . 1 18 18 VAL CA C 13 60.170 0.180 . 1 . . . . 1 18 VAL CA . 30731 1 12 . 1 . 1 18 18 VAL CB C 13 35.067 0.239 . 1 . . . . 1 18 VAL CB . 30731 1 13 . 1 . 1 18 18 VAL CG1 C 13 20.830 0.217 . 2 . . . . 1 18 VAL CG1 . 30731 1 14 . 1 . 1 18 18 VAL N N 15 121.017 0.187 . 1 . . . . 1 18 VAL N . 30731 1 15 . 1 . 1 19 19 PHE C C 13 173.201 0.134 . 1 . . . . 1 19 PHE C . 30731 1 16 . 1 . 1 19 19 PHE CA C 13 55.665 0.175 . 1 . . . . 1 19 PHE CA . 30731 1 17 . 1 . 1 19 19 PHE CB C 13 40.848 0.194 . 1 . . . . 1 19 PHE CB . 30731 1 18 . 1 . 1 19 19 PHE N N 15 125.695 0.216 . 1 . . . . 1 19 PHE N . 30731 1 19 . 1 . 1 20 20 PHE C C 13 172.383 0.074 . 1 . . . . 1 20 PHE C . 30731 1 20 . 1 . 1 20 20 PHE CA C 13 56.032 0.148 . 1 . . . . 1 20 PHE CA . 30731 1 21 . 1 . 1 20 20 PHE CB C 13 43.334 0.056 . 1 . . . . 1 20 PHE CB . 30731 1 22 . 1 . 1 20 20 PHE N N 15 127.004 0.013 . 1 . . . . 1 20 PHE N . 30731 1 23 . 1 . 1 21 21 ALA C C 13 174.957 0.106 . 1 . . . . 1 21 ALA C . 30731 1 24 . 1 . 1 21 21 ALA CA C 13 49.654 0.092 . 1 . . . . 1 21 ALA CA . 30731 1 25 . 1 . 1 21 21 ALA CB C 13 23.025 0.081 . 1 . . . . 1 21 ALA CB . 30731 1 26 . 1 . 1 21 21 ALA N N 15 128.943 0.177 . 1 . . . . 1 21 ALA N . 30731 1 27 . 1 . 1 22 22 GLU C C 13 175.451 0.181 . 1 . . . . 1 22 GLU C . 30731 1 28 . 1 . 1 22 22 GLU CA C 13 53.034 0.116 . 1 . . . . 1 22 GLU CA . 30731 1 29 . 1 . 1 22 22 GLU CB C 13 33.639 0.189 . 1 . . . . 1 22 GLU CB . 30731 1 30 . 1 . 1 22 22 GLU CG C 13 35.812 0.023 . 1 . . . . 1 22 GLU CG . 30731 1 31 . 1 . 1 22 22 GLU CD C 13 181.720 0.307 . 1 . . . . 1 22 GLU CD . 30731 1 32 . 1 . 1 22 22 GLU N N 15 119.856 0.158 . 1 . . . . 1 22 GLU N . 30731 1 33 . 1 . 1 23 23 ASP C C 13 174.400 0.111 . 1 . . . . 1 23 ASP C . 30731 1 34 . 1 . 1 23 23 ASP CA C 13 54.034 0.065 . 1 . . . . 1 23 ASP CA . 30731 1 35 . 1 . 1 23 23 ASP CB C 13 37.410 0.207 . 1 . . . . 1 23 ASP CB . 30731 1 36 . 1 . 1 23 23 ASP CG C 13 181.537 0.058 . 1 . . . . 1 23 ASP CG . 30731 1 37 . 1 . 1 23 23 ASP N N 15 123.937 0.101 . 1 . . . . 1 23 ASP N . 30731 1 38 . 1 . 1 24 24 VAL C C 13 175.293 0.193 . 1 . . . . 1 24 VAL C . 30731 1 39 . 1 . 1 24 24 VAL CA C 13 59.783 0.128 . 1 . . . . 1 24 VAL CA . 30731 1 40 . 1 . 1 24 24 VAL CB C 13 34.828 0.143 . 1 . . . . 1 24 VAL CB . 30731 1 41 . 1 . 1 24 24 VAL CG1 C 13 20.828 0.247 . 2 . . . . 1 24 VAL CG1 . 30731 1 42 . 1 . 1 24 24 VAL CG2 C 13 20.197 0.000 . 2 . . . . 1 24 VAL CG2 . 30731 1 43 . 1 . 1 24 24 VAL N N 15 121.732 0.283 . 1 . . . . 1 24 VAL N . 30731 1 44 . 1 . 1 25 25 GLY C C 13 174.266 0.015 . 1 . . . . 1 25 GLY C . 30731 1 45 . 1 . 1 25 25 GLY CA C 13 47.298 0.165 . 1 . . . . 1 25 GLY CA . 30731 1 46 . 1 . 1 25 25 GLY N N 15 115.637 0.223 . 1 . . . . 1 25 GLY N . 30731 1 47 . 1 . 1 27 27 ASN C C 13 174.153 0.000 . 1 . . . . 1 27 ASN C . 30731 1 48 . 1 . 1 27 27 ASN CA C 13 55.389 0.046 . 1 . . . . 1 27 ASN CA . 30731 1 49 . 1 . 1 28 28 LYS C C 13 174.387 0.267 . 1 . . . . 1 28 LYS C . 30731 1 50 . 1 . 1 28 28 LYS CA C 13 55.425 0.143 . 1 . . . . 1 28 LYS CA . 30731 1 51 . 1 . 1 28 28 LYS CB C 13 35.340 0.149 . 1 . . . . 1 28 LYS CB . 30731 1 52 . 1 . 1 28 28 LYS CG C 13 26.301 0.051 . 1 . . . . 1 28 LYS CG . 30731 1 53 . 1 . 1 28 28 LYS CD C 13 29.373 0.023 . 1 . . . . 1 28 LYS CD . 30731 1 54 . 1 . 1 28 28 LYS CE C 13 41.905 0.000 . 1 . . . . 1 28 LYS CE . 30731 1 55 . 1 . 1 28 28 LYS N N 15 125.061 0.116 . 1 . . . . 1 28 LYS N . 30731 1 56 . 1 . 1 29 29 GLY C C 13 171.968 0.175 . 1 . . . . 1 29 GLY C . 30731 1 57 . 1 . 1 29 29 GLY CA C 13 43.175 0.161 . 1 . . . . 1 29 GLY CA . 30731 1 58 . 1 . 1 29 29 GLY N N 15 108.258 0.246 . 1 . . . . 1 29 GLY N . 30731 1 59 . 1 . 1 30 30 ALA C C 13 175.066 0.209 . 1 . . . . 1 30 ALA C . 30731 1 60 . 1 . 1 30 30 ALA CA C 13 49.758 0.088 . 1 . . . . 1 30 ALA CA . 30731 1 61 . 1 . 1 30 30 ALA CB C 13 21.539 0.136 . 1 . . . . 1 30 ALA CB . 30731 1 62 . 1 . 1 30 30 ALA N N 15 127.420 0.270 . 1 . . . . 1 30 ALA N . 30731 1 63 . 1 . 1 31 31 ILE C C 13 174.224 0.158 . 1 . . . . 1 31 ILE C . 30731 1 64 . 1 . 1 31 31 ILE CA C 13 60.841 0.090 . 1 . . . . 1 31 ILE CA . 30731 1 65 . 1 . 1 31 31 ILE CB C 13 40.036 0.116 . 1 . . . . 1 31 ILE CB . 30731 1 66 . 1 . 1 31 31 ILE CG1 C 13 27.970 0.067 . 1 . . . . 1 31 ILE CG1 . 30731 1 67 . 1 . 1 31 31 ILE CG2 C 13 19.002 0.170 . 1 . . . . 1 31 ILE CG2 . 30731 1 68 . 1 . 1 31 31 ILE CD1 C 13 13.505 0.085 . 1 . . . . 1 31 ILE CD1 . 30731 1 69 . 1 . 1 31 31 ILE N N 15 124.934 0.140 . 1 . . . . 1 31 ILE N . 30731 1 70 . 1 . 1 32 32 ILE C C 13 176.151 0.115 . 1 . . . . 1 32 ILE C . 30731 1 71 . 1 . 1 32 32 ILE CA C 13 57.337 0.101 . 1 . . . . 1 32 ILE CA . 30731 1 72 . 1 . 1 32 32 ILE CB C 13 42.325 0.125 . 1 . . . . 1 32 ILE CB . 30731 1 73 . 1 . 1 32 32 ILE CG1 C 13 26.604 0.123 . 1 . . . . 1 32 ILE CG1 . 30731 1 74 . 1 . 1 32 32 ILE CG2 C 13 17.038 0.085 . 1 . . . . 1 32 ILE CG2 . 30731 1 75 . 1 . 1 32 32 ILE CD1 C 13 13.733 0.049 . 1 . . . . 1 32 ILE CD1 . 30731 1 76 . 1 . 1 32 32 ILE N N 15 124.850 0.154 . 1 . . . . 1 32 ILE N . 30731 1 77 . 1 . 1 33 33 GLY C C 13 172.159 0.190 . 1 . . . . 1 33 GLY C . 30731 1 78 . 1 . 1 33 33 GLY CA C 13 48.690 0.086 . 1 . . . . 1 33 GLY CA . 30731 1 79 . 1 . 1 33 33 GLY N N 15 115.150 0.109 . 1 . . . . 1 33 GLY N . 30731 1 80 . 1 . 1 34 34 LEU C C 13 174.070 0.123 . 1 . . . . 1 34 LEU C . 30731 1 81 . 1 . 1 34 34 LEU CA C 13 53.280 0.164 . 1 . . . . 1 34 LEU CA . 30731 1 82 . 1 . 1 34 34 LEU CB C 13 45.796 0.124 . 1 . . . . 1 34 LEU CB . 30731 1 83 . 1 . 1 34 34 LEU CG C 13 27.869 0.046 . 1 . . . . 1 34 LEU CG . 30731 1 84 . 1 . 1 34 34 LEU CD1 C 13 25.139 0.081 . 2 . . . . 1 34 LEU CD1 . 30731 1 85 . 1 . 1 34 34 LEU N N 15 114.733 0.162 . 1 . . . . 1 34 LEU N . 30731 1 86 . 1 . 1 35 35 MET C C 13 173.860 0.125 . 1 . . . . 1 35 MET C . 30731 1 87 . 1 . 1 35 35 MET CA C 13 53.971 0.146 . 1 . . . . 1 35 MET CA . 30731 1 88 . 1 . 1 35 35 MET CB C 13 36.763 0.138 . 1 . . . . 1 35 MET CB . 30731 1 89 . 1 . 1 35 35 MET CG C 13 31.653 0.123 . 1 . . . . 1 35 MET CG . 30731 1 90 . 1 . 1 35 35 MET N N 15 121.592 0.302 . 1 . . . . 1 35 MET N . 30731 1 91 . 1 . 1 36 36 VAL C C 13 173.826 0.093 . 1 . . . . 1 36 VAL C . 30731 1 92 . 1 . 1 36 36 VAL CA C 13 59.367 0.184 . 1 . . . . 1 36 VAL CA . 30731 1 93 . 1 . 1 36 36 VAL CB C 13 36.022 0.100 . 1 . . . . 1 36 VAL CB . 30731 1 94 . 1 . 1 36 36 VAL CG1 C 13 20.586 0.169 . 2 . . . . 1 36 VAL CG1 . 30731 1 95 . 1 . 1 36 36 VAL N N 15 123.350 0.276 . 1 . . . . 1 36 VAL N . 30731 1 96 . 1 . 1 37 37 GLY C C 13 171.750 0.084 . 1 . . . . 1 37 GLY C . 30731 1 97 . 1 . 1 37 37 GLY CA C 13 44.350 0.113 . 1 . . . . 1 37 GLY CA . 30731 1 98 . 1 . 1 37 37 GLY N N 15 111.739 0.185 . 1 . . . . 1 37 GLY N . 30731 1 stop_ save_