################################### # 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 27881 _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 $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' . . . 27881 1 2 '3D HNCA' . . . 27881 1 3 '3D HN(CO)CA' . . . 27881 1 4 '3D CBCA(CO)NH' . . . 27881 1 5 '3D HNCACB' . . . 27881 1 6 '3D HNCO' . . . 27881 1 7 '3D HCACO' . . . 27881 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 . 1 201 201 PRO C C 13 177.452 0.01 . . . . . . . 201 PRO C . 27881 1 2 . 1 . 1 201 201 PRO CA C 13 63.240 0.06 . . . . . . . 201 PRO CA . 27881 1 3 . 1 . 1 201 201 PRO CB C 13 32.077 0.04 . . . . . . . 201 PRO CB . 27881 1 4 . 1 . 1 202 202 GLY H H 1 8.551 0.08 . . . . . . . 202 GLY H . 27881 1 5 . 1 . 1 202 202 GLY C C 13 174.082 0.02 . . . . . . . 202 GLY C . 27881 1 6 . 1 . 1 202 202 GLY CA C 13 45.111 0.05 . . . . . . . 202 GLY CA . 27881 1 7 . 1 . 1 202 202 GLY N N 15 109.497 0.16 . . . . . . . 202 GLY N . 27881 1 8 . 1 . 1 203 203 ARG H H 1 8.208 0.09 . . . . . . . 203 ARG H . 27881 1 9 . 1 . 1 203 203 ARG C C 13 175.944 0.02 . . . . . . . 203 ARG C . 27881 1 10 . 1 . 1 203 203 ARG CA C 13 56.223 0.07 . . . . . . . 203 ARG CA . 27881 1 11 . 1 . 1 203 203 ARG CB C 13 30.765 0.07 . . . . . . . 203 ARG CB . 27881 1 12 . 1 . 1 203 203 ARG N N 15 120.247 0.24 . . . . . . . 203 ARG N . 27881 1 13 . 1 . 1 204 204 ASN H H 1 8.572 0.01 . . . . . . . 204 ASN H . 27881 1 14 . 1 . 1 204 204 ASN C C 13 174.320 0.04 . . . . . . . 204 ASN C . 27881 1 15 . 1 . 1 204 204 ASN CA C 13 53.032 0.05 . . . . . . . 204 ASN CA . 27881 1 16 . 1 . 1 204 204 ASN CB C 13 39.007 0.02 . . . . . . . 204 ASN CB . 27881 1 17 . 1 . 1 204 204 ASN N N 15 119.372 1.64 . . . . . . . 204 ASN N . 27881 1 18 . 1 . 1 205 205 ASP H H 1 8.016 0.24 . . . . . . . 205 ASP H . 27881 1 19 . 1 . 1 205 205 ASP C C 13 174.710 0.00 . . . . . . . 205 ASP C . 27881 1 20 . 1 . 1 205 205 ASP CA C 13 52.818 0.33 . . . . . . . 205 ASP CA . 27881 1 21 . 1 . 1 205 205 ASP CB C 13 40.751 0.00 . . . . . . . 205 ASP CB . 27881 1 22 . 1 . 1 205 205 ASP N N 15 122.062 0.16 . . . . . . . 205 ASP N . 27881 1 23 . 1 . 1 206 206 PRO C C 13 176.405 0.00 . . . . . . . 206 PRO C . 27881 1 24 . 1 . 1 206 206 PRO CA C 13 63.051 0.05 . . . . . . . 206 PRO CA . 27881 1 25 . 1 . 1 206 206 PRO CB C 13 31.673 0.01 . . . . . . . 206 PRO CB . 27881 1 26 . 1 . 1 207 207 CYS H H 1 9.224 0.00 . . . . . . . 207 CYS H . 27881 1 27 . 1 . 1 207 207 CYS CA C 13 59.780 0.02 . . . . . . . 207 CYS CA . 27881 1 28 . 1 . 1 207 207 CYS CB C 13 29.795 0.00 . . . . . . . 207 CYS CB . 27881 1 29 . 1 . 1 207 207 CYS N N 15 127.810 0.07 . . . . . . . 207 CYS N . 27881 1 30 . 1 . 1 208 208 PRO C C 13 176.894 0.00 . . . . . . . 208 PRO C . 27881 1 31 . 1 . 1 208 208 PRO CA C 13 64.523 0.07 . . . . . . . 208 PRO CA . 27881 1 32 . 1 . 1 208 208 PRO CB C 13 32.335 0.00 . . . . . . . 208 PRO CB . 27881 1 33 . 1 . 1 209 209 CYS H H 1 7.956 0.01 . . . . . . . 209 CYS H . 27881 1 34 . 1 . 1 209 209 CYS C C 13 177.453 0.00 . . . . . . . 209 CYS C . 27881 1 35 . 1 . 1 209 209 CYS CA C 13 60.208 0.01 . . . . . . . 209 CYS CA . 27881 1 36 . 1 . 1 209 209 CYS CB C 13 29.871 0.06 . . . . . . . 209 CYS CB . 27881 1 37 . 1 . 1 209 209 CYS N N 15 116.800 0.09 . . . . . . . 209 CYS N . 27881 1 38 . 1 . 1 210 210 GLY H H 1 7.936 0.01 . . . . . . . 210 GLY H . 27881 1 39 . 1 . 1 210 210 GLY C C 13 175.743 0.00 . . . . . . . 210 GLY C . 27881 1 40 . 1 . 1 210 210 GLY CA C 13 45.953 0.04 . . . . . . . 210 GLY CA . 27881 1 41 . 1 . 1 210 210 GLY N N 15 109.078 0.09 . . . . . . . 210 GLY N . 27881 1 42 . 1 . 1 211 211 SER H H 1 8.703 0.01 . . . . . . . 211 SER H . 27881 1 43 . 1 . 1 211 211 SER C C 13 175.851 0.00 . . . . . . . 211 SER C . 27881 1 44 . 1 . 1 211 211 SER CA C 13 59.752 0.03 . . . . . . . 211 SER CA . 27881 1 45 . 1 . 1 211 211 SER CB C 13 63.081 0.00 . . . . . . . 211 SER CB . 27881 1 46 . 1 . 1 211 211 SER N N 15 119.377 0.07 . . . . . . . 211 SER N . 27881 1 47 . 1 . 1 212 212 GLY H H 1 9.362 0.00 . . . . . . . 212 GLY H . 27881 1 48 . 1 . 1 212 212 GLY C C 13 174.591 0.00 . . . . . . . 212 GLY C . 27881 1 49 . 1 . 1 212 212 GLY CA C 13 45.022 0.06 . . . . . . . 212 GLY CA . 27881 1 50 . 1 . 1 212 212 GLY N N 15 111.806 0.09 . . . . . . . 212 GLY N . 27881 1 51 . 1 . 1 213 213 LYS H H 1 7.904 0.01 . . . . . . . 213 LYS H . 27881 1 52 . 1 . 1 213 213 LYS CA C 13 55.131 0.12 . . . . . . . 213 LYS CA . 27881 1 53 . 1 . 1 213 213 LYS CB C 13 34.690 0.00 . . . . . . . 213 LYS CB . 27881 1 54 . 1 . 1 213 213 LYS N N 15 120.581 0.06 . . . . . . . 213 LYS N . 27881 1 55 . 1 . 1 214 214 LYS H H 1 8.413 0.01 . . . . . . . 214 LYS H . 27881 1 56 . 1 . 1 214 214 LYS C C 13 178.576 0.00 . . . . . . . 214 LYS C . 27881 1 57 . 1 . 1 214 214 LYS CA C 13 56.657 0.02 . . . . . . . 214 LYS CA . 27881 1 58 . 1 . 1 214 214 LYS CB C 13 33.613 0.02 . . . . . . . 214 LYS CB . 27881 1 59 . 1 . 1 214 214 LYS N N 15 118.716 0.09 . . . . . . . 214 LYS N . 27881 1 60 . 1 . 1 215 215 PHE H H 1 9.267 0.01 . . . . . . . 215 PHE H . 27881 1 61 . 1 . 1 215 215 PHE C C 13 178.970 0.00 . . . . . . . 215 PHE C . 27881 1 62 . 1 . 1 215 215 PHE CA C 13 59.946 0.09 . . . . . . . 215 PHE CA . 27881 1 63 . 1 . 1 215 215 PHE CB C 13 39.112 0.06 . . . . . . . 215 PHE CB . 27881 1 64 . 1 . 1 215 215 PHE N N 15 124.733 0.08 . . . . . . . 215 PHE N . 27881 1 65 . 1 . 1 216 216 LYS H H 1 8.605 0.01 . . . . . . . 216 LYS H . 27881 1 66 . 1 . 1 216 216 LYS C C 13 175.497 0.00 . . . . . . . 216 LYS C . 27881 1 67 . 1 . 1 216 216 LYS CA C 13 57.879 0.05 . . . . . . . 216 LYS CA . 27881 1 68 . 1 . 1 216 216 LYS CB C 13 31.156 0.03 . . . . . . . 216 LYS CB . 27881 1 69 . 1 . 1 216 216 LYS N N 15 112.209 0.07 . . . . . . . 216 LYS N . 27881 1 70 . 1 . 1 217 217 GLN H H 1 7.696 0.00 . . . . . . . 217 GLN H . 27881 1 71 . 1 . 1 217 217 GLN C C 13 174.589 0.00 . . . . . . . 217 GLN C . 27881 1 72 . 1 . 1 217 217 GLN CA C 13 54.704 0.08 . . . . . . . 217 GLN CA . 27881 1 73 . 1 . 1 217 217 GLN CB C 13 30.134 0.02 . . . . . . . 217 GLN CB . 27881 1 74 . 1 . 1 217 217 GLN N N 15 117.978 0.06 . . . . . . . 217 GLN N . 27881 1 75 . 1 . 1 218 218 CYS H H 1 7.812 0.01 . . . . . . . 218 CYS H . 27881 1 76 . 1 . 1 218 218 CYS CA C 13 61.693 0.03 . . . . . . . 218 CYS CA . 27881 1 77 . 1 . 1 218 218 CYS CB C 13 30.510 0.03 . . . . . . . 218 CYS CB . 27881 1 78 . 1 . 1 218 218 CYS N N 15 125.418 0.07 . . . . . . . 218 CYS N . 27881 1 79 . 1 . 1 219 219 CYS H H 1 8.255 0.00 . . . . . . . 219 CYS H . 27881 1 80 . 1 . 1 219 219 CYS CA C 13 63.383 0.12 . . . . . . . 219 CYS CA . 27881 1 81 . 1 . 1 219 219 CYS CB C 13 30.339 0.07 . . . . . . . 219 CYS CB . 27881 1 82 . 1 . 1 219 219 CYS N N 15 121.616 0.00 . . . . . . . 219 CYS N . 27881 1 83 . 1 . 1 220 220 LEU H H 1 6.964 0.09 . . . . . . . 220 LEU H . 27881 1 84 . 1 . 1 220 220 LEU CA C 13 56.764 0.09 . . . . . . . 220 LEU CA . 27881 1 85 . 1 . 1 220 220 LEU CB C 13 40.785 0.01 . . . . . . . 220 LEU CB . 27881 1 86 . 1 . 1 220 220 LEU N N 15 122.275 0.43 . . . . . . . 220 LEU N . 27881 1 87 . 1 . 1 221 221 HIS H H 1 7.793 0.02 . . . . . . . 221 HIS H . 27881 1 88 . 1 . 1 221 221 HIS CA C 13 56.640 0.01 . . . . . . . 221 HIS CA . 27881 1 89 . 1 . 1 221 221 HIS CB C 13 29.926 0.00 . . . . . . . 221 HIS CB . 27881 1 90 . 1 . 1 221 221 HIS N N 15 127.390 0.20 . . . . . . . 221 HIS N . 27881 1 stop_ save_