################################### # 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 36805 _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_3 _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 '2D 1H-15N TROSY-HSQC' 5 $sample_5 isotropic 36805 1 2 '2D 1H-13C HSQC' 6 $sample_6 isotropic 36805 1 3 '3D TROSY HNCA' 5 $sample_5 isotropic 36805 1 4 '3D TROSY HN(CO)CA' 5 $sample_5 isotropic 36805 1 5 '3D TROSY HNCO' 5 $sample_5 isotropic 36805 1 6 '3D 1H-13C NOESY' 6 $sample_6 isotropic 36805 1 7 '3D 1H-15N NOESY-TROSY' 6 $sample_6 isotropic 36805 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 3 $software_3 . . 36805 1 4 $software_4 . . 36805 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 GLU C C 13 176.74 0.050 . 1 . . . . A 237 GLU C . 36805 1 2 . 1 . 1 2 2 GLU CA C 13 56.93 0.050 . 1 . . . . A 237 GLU CA . 36805 1 3 . 1 . 1 3 3 LYS H H 1 8.54 0.010 . 1 . . . . A 238 LYS H . 36805 1 4 . 1 . 1 3 3 LYS C C 13 176.13 0.050 . 1 . . . . A 238 LYS C . 36805 1 5 . 1 . 1 3 3 LYS CA C 13 55.40 0.050 . 1 . . . . A 238 LYS CA . 36805 1 6 . 1 . 1 3 3 LYS N N 15 120.58 0.030 . 1 . . . . A 238 LYS N . 36805 1 7 . 1 . 1 4 4 ASP H H 1 8.08 0.010 . 1 . . . . A 239 ASP H . 36805 1 8 . 1 . 1 4 4 ASP CA C 13 53.87 0.050 . 1 . . . . A 239 ASP CA . 36805 1 9 . 1 . 1 4 4 ASP N N 15 122.66 0.030 . 1 . . . . A 239 ASP N . 36805 1 10 . 1 . 1 5 5 PRO C C 13 178.93 0.050 . 1 . . . . A 240 PRO C . 36805 1 11 . 1 . 1 5 5 PRO CA C 13 64.66 0.050 . 1 . . . . A 240 PRO CA . 36805 1 12 . 1 . 1 6 6 ILE H H 1 8.07 0.010 . 1 . . . . A 241 ILE H . 36805 1 13 . 1 . 1 6 6 ILE C C 13 177.04 0.050 . 1 . . . . A 241 ILE C . 36805 1 14 . 1 . 1 6 6 ILE CA C 13 64.04 0.050 . 1 . . . . A 241 ILE CA . 36805 1 15 . 1 . 1 6 6 ILE N N 15 121.77 0.030 . 1 . . . . A 241 ILE N . 36805 1 16 . 1 . 1 7 7 LEU H H 1 7.85 0.010 . 1 . . . . A 242 LEU H . 36805 1 17 . 1 . 1 7 7 LEU C C 13 179.72 0.050 . 1 . . . . A 242 LEU C . 36805 1 18 . 1 . 1 7 7 LEU CA C 13 58.12 0.050 . 1 . . . . A 242 LEU CA . 36805 1 19 . 1 . 1 7 7 LEU N N 15 121.99 0.030 . 1 . . . . A 242 LEU N . 36805 1 20 . 1 . 1 8 8 LEU H H 1 8.25 0.010 . 1 . . . . A 243 LEU H . 36805 1 21 . 1 . 1 8 8 LEU C C 13 178.15 0.050 . 1 . . . . A 243 LEU C . 36805 1 22 . 1 . 1 8 8 LEU CA C 13 58.10 0.050 . 1 . . . . A 243 LEU CA . 36805 1 23 . 1 . 1 8 8 LEU N N 15 119.39 0.030 . 1 . . . . A 243 LEU N . 36805 1 24 . 1 . 1 9 9 THR H H 1 7.84 0.010 . 1 . . . . A 244 THR H . 36805 1 25 . 1 . 1 9 9 THR C C 13 176.31 0.050 . 1 . . . . A 244 THR C . 36805 1 26 . 1 . 1 9 9 THR CA C 13 68.09 0.050 . 1 . . . . A 244 THR CA . 36805 1 27 . 1 . 1 9 9 THR N N 15 116.35 0.030 . 1 . . . . A 244 THR N . 36805 1 28 . 1 . 1 10 10 ILE H H 1 8.51 0.010 . 1 . . . . A 245 ILE H . 36805 1 29 . 1 . 1 10 10 ILE C C 13 179.67 0.050 . 1 . . . . A 245 ILE C . 36805 1 30 . 1 . 1 10 10 ILE CA C 13 64.55 0.050 . 1 . . . . A 245 ILE CA . 36805 1 31 . 1 . 1 10 10 ILE N N 15 119.91 0.030 . 1 . . . . A 245 ILE N . 36805 1 32 . 1 . 1 11 11 SER H H 1 8.28 0.010 . 1 . . . . A 246 SER H . 36805 1 33 . 1 . 1 11 11 SER C C 13 176.31 0.050 . 1 . . . . A 246 SER C . 36805 1 34 . 1 . 1 11 11 SER CA C 13 62.80 0.050 . 1 . . . . A 246 SER CA . 36805 1 35 . 1 . 1 11 11 SER N N 15 119.91 0.030 . 1 . . . . A 246 SER N . 36805 1 36 . 1 . 1 12 12 ILE H H 1 8.24 0.010 . 1 . . . . A 247 ILE H . 36805 1 37 . 1 . 1 12 12 ILE C C 13 178.11 0.050 . 1 . . . . A 247 ILE C . 36805 1 38 . 1 . 1 12 12 ILE CA C 13 65.26 0.050 . 1 . . . . A 247 ILE CA . 36805 1 39 . 1 . 1 12 12 ILE N N 15 121.40 0.030 . 1 . . . . A 247 ILE N . 36805 1 40 . 1 . 1 13 13 LEU H H 1 8.46 0.010 . 1 . . . . A 248 LEU H . 36805 1 41 . 1 . 1 13 13 LEU C C 13 180.39 0.050 . 1 . . . . A 248 LEU C . 36805 1 42 . 1 . 1 13 13 LEU CA C 13 58.01 0.050 . 1 . . . . A 248 LEU CA . 36805 1 43 . 1 . 1 13 13 LEU N N 15 118.87 0.030 . 1 . . . . A 248 LEU N . 36805 1 44 . 1 . 1 14 14 SER H H 1 8.51 0.010 . 1 . . . . A 249 SER H . 36805 1 45 . 1 . 1 14 14 SER C C 13 175.27 0.050 . 1 . . . . A 249 SER C . 36805 1 46 . 1 . 1 14 14 SER CA C 13 63.43 0.050 . 1 . . . . A 249 SER CA . 36805 1 47 . 1 . 1 14 14 SER N N 15 118.72 0.030 . 1 . . . . A 249 SER N . 36805 1 48 . 1 . 1 15 15 PHE H H 1 8.44 0.010 . 1 . . . . A 250 PHE H . 36805 1 49 . 1 . 1 15 15 PHE C C 13 177.51 0.050 . 1 . . . . A 250 PHE C . 36805 1 50 . 1 . 1 15 15 PHE CA C 13 60.58 0.050 . 1 . . . . A 250 PHE CA . 36805 1 51 . 1 . 1 15 15 PHE N N 15 124.66 0.030 . 1 . . . . A 250 PHE N . 36805 1 52 . 1 . 1 16 16 PHE H H 1 8.49 0.010 . 1 . . . . A 251 PHE H . 36805 1 53 . 1 . 1 16 16 PHE C C 13 177.47 0.050 . 1 . . . . A 251 PHE C . 36805 1 54 . 1 . 1 16 16 PHE CA C 13 61.12 0.050 . 1 . . . . A 251 PHE CA . 36805 1 55 . 1 . 1 16 16 PHE N N 15 116.35 0.030 . 1 . . . . A 251 PHE N . 36805 1 56 . 1 . 1 17 17 SER H H 1 8.15 0.010 . 1 . . . . A 252 SER H . 36805 1 57 . 1 . 1 17 17 SER C C 13 174.89 0.050 . 1 . . . . A 252 SER C . 36805 1 58 . 1 . 1 17 17 SER CA C 13 63.82 0.050 . 1 . . . . A 252 SER CA . 36805 1 59 . 1 . 1 17 17 SER N N 15 116.79 0.030 . 1 . . . . A 252 SER N . 36805 1 60 . 1 . 1 18 18 GLY H H 1 7.83 0.010 . 1 . . . . A 253 GLY H . 36805 1 61 . 1 . 1 18 18 GLY C C 13 174.59 0.050 . 1 . . . . A 253 GLY C . 36805 1 62 . 1 . 1 18 18 GLY CA C 13 46.53 0.050 . 1 . . . . A 253 GLY CA . 36805 1 63 . 1 . 1 18 18 GLY N N 15 110.93 0.030 . 1 . . . . A 253 GLY N . 36805 1 64 . 1 . 1 19 19 ALA H H 1 7.10 0.010 . 1 . . . . A 254 ALA H . 36805 1 65 . 1 . 1 19 19 ALA CA C 13 54.19 0.050 . 1 . . . . A 254 ALA CA . 36805 1 66 . 1 . 1 19 19 ALA N N 15 121.17 0.030 . 1 . . . . A 254 ALA N . 36805 1 67 . 1 . 1 20 20 LEU H H 1 8.36 0.010 . 1 . . . . A 255 LEU H . 36805 1 68 . 1 . 1 20 20 LEU C C 13 178.45 0.050 . 1 . . . . A 255 LEU C . 36805 1 69 . 1 . 1 20 20 LEU CA C 13 57.31 0.050 . 1 . . . . A 255 LEU CA . 36805 1 70 . 1 . 1 20 20 LEU N N 15 116.42 0.030 . 1 . . . . A 255 LEU N . 36805 1 71 . 1 . 1 21 21 LEU H H 1 8.08 0.010 . 1 . . . . A 256 LEU H . 36805 1 72 . 1 . 1 21 21 LEU C C 13 178.02 0.050 . 1 . . . . A 256 LEU C . 36805 1 73 . 1 . 1 21 21 LEU CA C 13 58.13 0.050 . 1 . . . . A 256 LEU CA . 36805 1 74 . 1 . 1 21 21 LEU N N 15 119.17 0.030 . 1 . . . . A 256 LEU N . 36805 1 75 . 1 . 1 22 22 VAL H H 1 7.05 0.010 . 1 . . . . A 257 VAL H . 36805 1 76 . 1 . 1 22 22 VAL C C 13 177.72 0.050 . 1 . . . . A 257 VAL C . 36805 1 77 . 1 . 1 22 22 VAL CA C 13 66.36 0.050 . 1 . . . . A 257 VAL CA . 36805 1 78 . 1 . 1 22 22 VAL N N 15 116.57 0.030 . 1 . . . . A 257 VAL N . 36805 1 79 . 1 . 1 23 23 ILE H H 1 7.77 0.010 . 1 . . . . A 258 ILE H . 36805 1 80 . 1 . 1 23 23 ILE C C 13 177.85 0.050 . 1 . . . . A 258 ILE C . 36805 1 81 . 1 . 1 23 23 ILE CA C 13 65.41 0.050 . 1 . . . . A 258 ILE CA . 36805 1 82 . 1 . 1 23 23 ILE N N 15 120.58 0.030 . 1 . . . . A 258 ILE N . 36805 1 83 . 1 . 1 24 24 LEU H H 1 8.66 0.010 . 1 . . . . A 259 LEU H . 36805 1 84 . 1 . 1 24 24 LEU C C 13 178.20 0.050 . 1 . . . . A 259 LEU C . 36805 1 85 . 1 . 1 24 24 LEU CA C 13 57.64 0.050 . 1 . . . . A 259 LEU CA . 36805 1 86 . 1 . 1 24 24 LEU N N 15 118.95 0.030 . 1 . . . . A 259 LEU N . 36805 1 87 . 1 . 1 25 25 ALA H H 1 8.24 0.010 . 1 . . . . A 260 ALA H . 36805 1 88 . 1 . 1 25 25 ALA C C 13 178.33 0.050 . 1 . . . . A 260 ALA C . 36805 1 89 . 1 . 1 25 25 ALA CA C 13 54.96 0.050 . 1 . . . . A 260 ALA CA . 36805 1 90 . 1 . 1 25 25 ALA N N 15 120.65 0.030 . 1 . . . . A 260 ALA N . 36805 1 91 . 1 . 1 26 26 HIS H H 1 7.94 0.010 . 1 . . . . A 261 HIS H . 36805 1 92 . 1 . 1 26 26 HIS C C 13 177.16 0.050 . 1 . . . . A 261 HIS C . 36805 1 93 . 1 . 1 26 26 HIS CA C 13 59.42 0.050 . 1 . . . . A 261 HIS CA . 36805 1 94 . 1 . 1 26 26 HIS N N 15 115.31 0.030 . 1 . . . . A 261 HIS N . 36805 1 95 . 1 . 1 27 27 VAL H H 1 8.02 0.010 . 1 . . . . A 262 VAL H . 36805 1 96 . 1 . 1 27 27 VAL C C 13 177.51 0.050 . 1 . . . . A 262 VAL C . 36805 1 97 . 1 . 1 27 27 VAL CA C 13 64.91 0.050 . 1 . . . . A 262 VAL CA . 36805 1 98 . 1 . 1 27 27 VAL N N 15 116.72 0.030 . 1 . . . . A 262 VAL N . 36805 1 99 . 1 . 1 28 28 LEU H H 1 7.99 0.010 . 1 . . . . A 263 LEU H . 36805 1 100 . 1 . 1 28 28 LEU C C 13 177.42 0.050 . 1 . . . . A 263 LEU C . 36805 1 101 . 1 . 1 28 28 LEU CA C 13 56.06 0.050 . 1 . . . . A 263 LEU CA . 36805 1 102 . 1 . 1 28 28 LEU N N 15 117.91 0.030 . 1 . . . . A 263 LEU N . 36805 1 103 . 1 . 1 29 29 TRP H H 1 7.77 0.010 . 1 . . . . A 264 TRP H . 36805 1 104 . 1 . 1 29 29 TRP C C 13 175.75 0.050 . 1 . . . . A 264 TRP C . 36805 1 105 . 1 . 1 29 29 TRP CA C 13 57.95 0.050 . 1 . . . . A 264 TRP CA . 36805 1 106 . 1 . 1 29 29 TRP N N 15 119.76 0.030 . 1 . . . . A 264 TRP N . 36805 1 107 . 1 . 1 30 30 LYS H H 1 7.54 0.010 . 1 . . . . A 265 LYS H . 36805 1 108 . 1 . 1 30 30 LYS C C 13 175.32 0.050 . 1 . . . . A 265 LYS C . 36805 1 109 . 1 . 1 30 30 LYS CA C 13 56.06 0.050 . 1 . . . . A 265 LYS CA . 36805 1 110 . 1 . 1 30 30 LYS N N 15 122.14 0.030 . 1 . . . . A 265 LYS N . 36805 1 111 . 1 . 1 31 31 LYS H H 1 7.66 0.010 . 1 . . . . A 266 LYS H . 36805 1 112 . 1 . 1 31 31 LYS CA C 13 57.37 0.050 . 1 . . . . A 266 LYS CA . 36805 1 113 . 1 . 1 31 31 LYS N N 15 128.08 0.030 . 1 . . . . A 266 LYS N . 36805 1 stop_ save_