################################### # 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 27316 _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 $DSS _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' . . . 27316 1 2 '3D HNCO' . . . 27316 1 3 '3D HNCA' . . . 27316 1 4 '3D HNCACB' . . . 27316 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.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 11 11 ARG H H 1 8.22 0.02 . 1 . . . . . 209 ARG H . 27316 1 2 . 1 1 11 11 ARG C C 13 174.10 0.05 . 1 . . . . . 209 ARG C . 27316 1 3 . 1 1 11 11 ARG CA C 13 54.72 0.05 . 1 . . . . . 209 ARG CA . 27316 1 4 . 1 1 11 11 ARG CB C 13 29.76 0.05 . 1 . . . . . 209 ARG CB . 27316 1 5 . 1 1 11 11 ARG N N 15 121.06 0.05 . 1 . . . . . 209 ARG N . 27316 1 6 . 1 1 12 12 PHE H H 1 8.20 0.02 . 1 . . . . . 210 PHE H . 27316 1 7 . 1 1 12 12 PHE C C 13 173.50 0.05 . 1 . . . . . 210 PHE C . 27316 1 8 . 1 1 12 12 PHE CA C 13 56.08 0.05 . 1 . . . . . 210 PHE CA . 27316 1 9 . 1 1 12 12 PHE CB C 13 38.80 0.05 . 1 . . . . . 210 PHE CB . 27316 1 10 . 1 1 12 12 PHE N N 15 118.92 0.05 . 1 . . . . . 210 PHE N . 27316 1 11 . 1 1 13 13 ASN H H 1 8.46 0.02 . 1 . . . . . 211 ASN H . 27316 1 12 . 1 1 13 13 ASN C C 13 173.80 0.05 . 1 . . . . . 211 ASN C . 27316 1 13 . 1 1 13 13 ASN CA C 13 52.21 0.05 . 1 . . . . . 211 ASN CA . 27316 1 14 . 1 1 13 13 ASN CB C 13 40.44 0.05 . 1 . . . . . 211 ASN CB . 27316 1 15 . 1 1 13 13 ASN N N 15 119.34 0.05 . 1 . . . . . 211 ASN N . 27316 1 16 . 1 1 14 14 ARG H H 1 8.52 0.02 . 1 . . . . . 212 ARG H . 27316 1 17 . 1 1 14 14 ARG C C 13 176.20 0.05 . 1 . . . . . 212 ARG C . 27316 1 18 . 1 1 14 14 ARG CA C 13 54.72 0.05 . 1 . . . . . 212 ARG CA . 27316 1 19 . 1 1 14 14 ARG CB C 13 28.50 0.05 . 1 . . . . . 212 ARG CB . 27316 1 20 . 1 1 14 14 ARG N N 15 121.59 0.05 . 1 . . . . . 212 ARG N . 27316 1 21 . 1 1 15 15 TRP H H 1 8.30 0.02 . 1 . . . . . 213 TRP H . 27316 1 22 . 1 1 15 15 TRP HE1 H 1 10.47 0.02 . 1 . . . . . 213 TRP HE1 . 27316 1 23 . 1 1 15 15 TRP C C 13 175.70 0.05 . 1 . . . . . 213 TRP C . 27316 1 24 . 1 1 15 15 TRP CA C 13 56.79 0.05 . 1 . . . . . 213 TRP CA . 27316 1 25 . 1 1 15 15 TRP CB C 13 31.13 0.05 . 1 . . . . . 213 TRP CB . 27316 1 26 . 1 1 15 15 TRP N N 15 121.79 0.05 . 1 . . . . . 213 TRP N . 27316 1 27 . 1 1 15 15 TRP NE1 N 15 130.03 0.05 . 1 . . . . . 213 TRP NE1 . 27316 1 28 . 1 1 16 16 PHE H H 1 8.38 0.02 . 1 . . . . . 214 PHE H . 27316 1 29 . 1 1 16 16 PHE C C 13 174.60 0.05 . 1 . . . . . 214 PHE C . 27316 1 30 . 1 1 16 16 PHE CA C 13 58.15 0.05 . 1 . . . . . 214 PHE CA . 27316 1 31 . 1 1 16 16 PHE N N 15 121.01 0.05 . 1 . . . . . 214 PHE N . 27316 1 32 . 1 1 17 17 LEU H H 1 8.33 0.02 . 1 . . . . . 215 LEU H . 27316 1 33 . 1 1 17 17 LEU C C 13 177.60 0.05 . 1 . . . . . 215 LEU C . 27316 1 34 . 1 1 17 17 LEU CA C 13 55.21 0.05 . 1 . . . . . 215 LEU CA . 27316 1 35 . 1 1 17 17 LEU N N 15 119.21 0.05 . 1 . . . . . 215 LEU N . 27316 1 36 . 1 1 18 18 THR H H 1 8.34 0.02 . 1 . . . . . 216 THR H . 27316 1 37 . 1 1 18 18 THR C C 13 173.70 0.05 . 1 . . . . . 216 THR C . 27316 1 38 . 1 1 18 18 THR CA C 13 64.42 0.05 . 1 . . . . . 216 THR CA . 27316 1 39 . 1 1 18 18 THR N N 15 118.33 0.05 . 1 . . . . . 216 THR N . 27316 1 40 . 1 1 19 19 GLY H H 1 8.75 0.02 . 1 . . . . . 217 GLY H . 27316 1 41 . 1 1 19 19 GLY C C 13 172.20 0.05 . 1 . . . . . 217 GLY C . 27316 1 42 . 1 1 19 19 GLY CA C 13 44.86 0.05 . 1 . . . . . 217 GLY CA . 27316 1 43 . 1 1 19 19 GLY N N 15 109.22 0.05 . 1 . . . . . 217 GLY N . 27316 1 44 . 1 1 20 20 MET H H 1 8.52 0.02 . 1 . . . . . 218 MET H . 27316 1 45 . 1 1 20 20 MET C C 13 175.74 0.05 . 1 . . . . . 218 MET C . 27316 1 46 . 1 1 20 20 MET CA C 13 55.16 0.05 . 1 . . . . . 218 MET CA . 27316 1 47 . 1 1 20 20 MET N N 15 119.20 0.05 . 1 . . . . . 218 MET N . 27316 1 48 . 1 1 21 21 THR H H 1 7.94 0.02 . 1 . . . . . 219 THR H . 27316 1 49 . 1 1 21 21 THR C C 13 173.50 0.05 . 1 . . . . . 219 THR C . 27316 1 50 . 1 1 21 21 THR CA C 13 64.86 0.05 . 1 . . . . . 219 THR CA . 27316 1 51 . 1 1 21 21 THR N N 15 116.19 0.05 . 1 . . . . . 219 THR N . 27316 1 52 . 1 1 22 22 VAL H H 1 8.18 0.02 . 1 . . . . . 220 VAL H . 27316 1 53 . 1 1 22 22 VAL C C 13 174.70 0.05 . 1 . . . . . 220 VAL C . 27316 1 54 . 1 1 22 22 VAL CA C 13 64.15 0.05 . 1 . . . . . 220 VAL CA . 27316 1 55 . 1 1 22 22 VAL N N 15 120.42 0.05 . 1 . . . . . 220 VAL N . 27316 1 56 . 1 1 23 23 ALA H H 1 8.32 0.02 . 1 . . . . . 221 ALA H . 27316 1 57 . 1 1 23 23 ALA C C 13 176.60 0.05 . 1 . . . . . 221 ALA C . 27316 1 58 . 1 1 23 23 ALA CA C 13 52.49 0.05 . 1 . . . . . 221 ALA CA . 27316 1 59 . 1 1 23 23 ALA CB C 13 17.27 0.05 . 1 . . . . . 221 ALA CB . 27316 1 60 . 1 1 23 23 ALA N N 15 119.80 0.05 . 1 . . . . . 221 ALA N . 27316 1 61 . 1 1 24 24 GLY H H 1 8.53 0.02 . 1 . . . . . 222 GLY H . 27316 1 62 . 1 1 24 24 GLY C C 13 172.10 0.05 . 1 . . . . . 222 GLY C . 27316 1 63 . 1 1 24 24 GLY CA C 13 44.64 0.05 . 1 . . . . . 222 GLY CA . 27316 1 64 . 1 1 24 24 GLY N N 15 104.42 0.05 . 1 . . . . . 222 GLY N . 27316 1 65 . 1 1 25 25 VAL H H 1 8.33 0.02 . 1 . . . . . 223 VAL H . 27316 1 66 . 1 1 25 25 VAL C C 13 175.50 0.05 . 1 . . . . . 223 VAL C . 27316 1 67 . 1 1 25 25 VAL CA C 13 64.04 0.05 . 1 . . . . . 223 VAL CA . 27316 1 68 . 1 1 25 25 VAL CB C 13 29.81 0.05 . 1 . . . . . 223 VAL CB . 27316 1 69 . 1 1 25 25 VAL N N 15 121.06 0.05 . 1 . . . . . 223 VAL N . 27316 1 70 . 1 1 26 26 VAL H H 1 8.23 0.02 . 1 . . . . . 224 VAL H . 27316 1 71 . 1 1 26 26 VAL C C 13 176.20 0.05 . 1 . . . . . 224 VAL C . 27316 1 72 . 1 1 26 26 VAL CA C 13 63.66 0.05 . 1 . . . . . 224 VAL CA . 27316 1 73 . 1 1 26 26 VAL CB C 13 30.20 0.05 . 1 . . . . . 224 VAL CB . 27316 1 74 . 1 1 26 26 VAL N N 15 119.35 0.05 . 1 . . . . . 224 VAL N . 27316 1 75 . 1 1 27 27 LEU H H 1 8.55 0.02 . 1 . . . . . 225 LEU H . 27316 1 76 . 1 1 27 27 LEU C C 13 176.50 0.05 . 1 . . . . . 225 LEU C . 27316 1 77 . 1 1 27 27 LEU CA C 13 55.37 0.05 . 1 . . . . . 225 LEU CA . 27316 1 78 . 1 1 27 27 LEU CB C 13 41.26 0.05 . 1 . . . . . 225 LEU CB . 27316 1 79 . 1 1 27 27 LEU N N 15 120.68 0.05 . 1 . . . . . 225 LEU N . 27316 1 80 . 1 1 28 28 LEU H H 1 8.50 0.02 . 1 . . . . . 226 LEU H . 27316 1 81 . 1 1 28 28 LEU C C 13 176.30 0.05 . 1 . . . . . 226 LEU C . 27316 1 82 . 1 1 28 28 LEU CA C 13 55.16 0.05 . 1 . . . . . 226 LEU CA . 27316 1 83 . 1 1 28 28 LEU N N 15 118.96 0.05 . 1 . . . . . 226 LEU N . 27316 1 84 . 1 1 29 29 GLY H H 1 8.44 0.02 . 1 . . . . . 227 GLY H . 27316 1 85 . 1 1 29 29 GLY C C 13 173.10 0.05 . 1 . . . . . 227 GLY C . 27316 1 86 . 1 1 29 29 GLY CA C 13 44.15 0.05 . 1 . . . . . 227 GLY CA . 27316 1 87 . 1 1 29 29 GLY N N 15 105.28 0.05 . 1 . . . . . 227 GLY N . 27316 1 88 . 1 1 30 30 SER H H 1 8.03 0.02 . 1 . . . . . 228 SER H . 27316 1 89 . 1 1 30 30 SER C C 13 173.40 0.05 . 1 . . . . . 228 SER C . 27316 1 90 . 1 1 30 30 SER CA C 13 58.32 0.05 . 1 . . . . . 228 SER CA . 27316 1 91 . 1 1 30 30 SER N N 15 116.32 0.05 . 1 . . . . . 228 SER N . 27316 1 92 . 1 1 31 31 LEU H H 1 7.88 0.02 . 1 . . . . . 229 LEU H . 27316 1 93 . 1 1 31 31 LEU C C 13 175.30 0.05 . 1 . . . . . 229 LEU C . 27316 1 94 . 1 1 31 31 LEU CA C 13 54.07 0.05 . 1 . . . . . 229 LEU CA . 27316 1 95 . 1 1 31 31 LEU N N 15 121.22 0.05 . 1 . . . . . 229 LEU N . 27316 1 96 . 1 1 32 32 PHE H H 1 7.85 0.02 . 1 . . . . . 230 PHE H . 27316 1 97 . 1 1 32 32 PHE C C 13 173.30 0.05 . 1 . . . . . 230 PHE C . 27316 1 98 . 1 1 32 32 PHE CA C 13 55.16 0.05 . 1 . . . . . 230 PHE CA . 27316 1 99 . 1 1 32 32 PHE CB C 13 38.70 0.05 . 1 . . . . . 230 PHE CB . 27316 1 100 . 1 1 32 32 PHE N N 15 115.41 0.05 . 1 . . . . . 230 PHE N . 27316 1 101 . 1 1 33 33 SER H H 1 7.74 0.02 . 1 . . . . . 231 SER H . 27316 1 102 . 1 1 33 33 SER C C 13 171.80 0.05 . 1 . . . . . 231 SER C . 27316 1 103 . 1 1 33 33 SER CA C 13 55.97 0.05 . 1 . . . . . 231 SER CA . 27316 1 104 . 1 1 33 33 SER CB C 13 63.56 0.05 . 1 . . . . . 231 SER CB . 27316 1 105 . 1 1 33 33 SER N N 15 114.68 0.05 . 1 . . . . . 231 SER N . 27316 1 106 . 1 1 34 34 ARG H H 1 8.13 0.02 . 1 . . . . . 232 ARG H . 27316 1 107 . 1 1 34 34 ARG C C 13 172.90 0.05 . 1 . . . . . 232 ARG C . 27316 1 108 . 1 1 34 34 ARG CA C 13 53.30 0.05 . 1 . . . . . 232 ARG CA . 27316 1 109 . 1 1 34 34 ARG CB C 13 29.76 0.05 . 1 . . . . . 232 ARG CB . 27316 1 110 . 1 1 34 34 ARG N N 15 123.27 0.05 . 1 . . . . . 232 ARG N . 27316 1 111 . 1 1 35 35 LYS H H 1 7.93 0.02 . 1 . . . . . 233 LYS H . 27316 1 112 . 1 1 35 35 LYS CA C 13 54.88 0.05 . 1 . . . . . 233 LYS CA . 27316 1 113 . 1 1 35 35 LYS CB C 13 32.72 0.05 . 1 . . . . . 233 LYS CB . 27316 1 114 . 1 1 35 35 LYS N N 15 127.98 0.05 . 1 . . . . . 233 LYS N . 27316 1 stop_ save_