################################### # 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 25505 _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 CBCA(CO)NH' . . . 25505 1 2 '3D HNCACB' . . . 25505 1 5 '2D 1H-15N HSQC' . . . 25505 1 9 '3D HNCO' . . . 25505 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 1 1 GLN HA H 1 4.24 0.01 . 1 . . . A 186 GLN HA . 25505 1 2 . 1 1 1 1 GLN H H 1 8.41 0.01 . 1 . . . A 186 GLN H1 . 25505 1 3 . 1 1 1 1 GLN C C 13 174.909 0.001 . 1 . . . A 186 GLN C . 25505 1 4 . 1 1 1 1 GLN CA C 13 56.746 0.001 . 1 . . . A 186 GLN CA . 25505 1 5 . 1 1 1 1 GLN CB C 13 28.993 0.001 . 1 . . . A 186 GLN CB . 25505 1 6 . 1 1 1 1 GLN N N 15 120.690 0.001 . 1 . . . A 186 GLN N . 25505 1 7 . 1 1 2 2 TYR H H 1 8.10 0.01 . 1 . . . A 187 TYR H . 25505 1 8 . 1 1 2 2 TYR HA H 1 4.34 0.01 . 1 . . . A 187 TYR HA . 25505 1 9 . 1 1 2 2 TYR C C 13 176.2183 0.001 . 1 . . . A 187 TYR C . 25505 1 10 . 1 1 2 2 TYR CA C 13 58.970 0.001 . 1 . . . A 187 TYR CA . 25505 1 11 . 1 1 2 2 TYR CB C 13 38.401 0.001 . 1 . . . A 187 TYR CB . 25505 1 12 . 1 1 2 2 TYR N N 15 120.720 0.001 . 1 . . . A 187 TYR N . 25505 1 13 . 1 1 3 3 GLN H H 1 8.17 0.01 . 1 . . . A 188 GLN H . 25505 1 14 . 1 1 3 3 GLN HA H 1 3.91 0.01 . 1 . . . A 188 GLN HA . 25505 1 15 . 1 1 3 3 GLN C C 13 176.288 0.001 . 1 . . . A 188 GLN C . 25505 1 16 . 1 1 3 3 GLN CA C 13 56.7819 0.001 . 1 . . . A 188 GLN CA . 25505 1 17 . 1 1 3 3 GLN CB C 13 28.607 0.001 . 1 . . . A 188 GLN CB . 25505 1 18 . 1 1 3 3 GLN N N 15 120.417 0.001 . 1 . . . A 188 GLN N . 25505 1 19 . 1 1 4 4 PHE H H 1 7.96 0.01 . 1 . . . A 189 PHE H . 25505 1 20 . 1 1 4 4 PHE HA H 1 4.38 0.01 . 1 . . . A 189 PHE HA . 25505 1 21 . 1 1 4 4 PHE C C 13 176.196 0.001 . 1 . . . A 189 PHE C . 25505 1 22 . 1 1 4 4 PHE CA C 13 59.003 0.001 . 1 . . . A 189 PHE CA . 25505 1 23 . 1 1 4 4 PHE CB C 13 39.11 0.001 . 1 . . . A 189 PHE CB . 25505 1 24 . 1 1 4 4 PHE N N 15 120.153 0.001 . 1 . . . A 189 PHE N . 25505 1 25 . 1 1 5 5 TRP H H 1 7.88 0.01 . 1 . . . A 190 TRP H . 25505 1 26 . 1 1 5 5 TRP HA H 1 4.50 0.01 . 1 . . . A 190 TRP HA . 25505 1 27 . 1 1 5 5 TRP C C 13 176.298 0.001 . 1 . . . A 190 TRP C . 25505 1 28 . 1 1 5 5 TRP CA C 13 58.125 0.001 . 1 . . . A 190 TRP CA . 25505 1 29 . 1 1 5 5 TRP CB C 13 29.268 0.001 . 1 . . . A 190 TRP CB . 25505 1 30 . 1 1 5 5 TRP N N 15 121.072 0.001 . 1 . . . A 190 TRP N . 25505 1 31 . 1 1 6 6 LYS H H 1 7.97 0.01 . 1 . . . A 191 LYS H . 25505 1 32 . 1 1 6 6 LYS HA H 1 3.95 0.01 . 1 . . . A 191 LYS HA . 25505 1 33 . 1 1 6 6 LYS C C 13 176.686 0.001 . 1 . . . A 191 LYS C . 25505 1 34 . 1 1 6 6 LYS CA C 13 57.206 0.001 . 1 . . . A 191 LYS CA . 25505 1 35 . 1 1 6 6 LYS CB C 13 32.499 0.001 . 1 . . . A 191 LYS CB . 25505 1 36 . 1 1 6 6 LYS N N 15 121.958 0.001 . 1 . . . A 191 LYS N . 25505 1 37 . 1 1 7 7 ASN H H 1 8.07 0.01 . 1 . . . A 192 ASN H . 25505 1 38 . 1 1 7 7 ASN HA H 1 4.52 0.01 . 1 . . . A 192 ASN HA . 25505 1 39 . 1 1 7 7 ASN C C 13 176.762 0.001 . 1 . . . A 192 ASN C . 25505 1 40 . 1 1 7 7 ASN CA C 13 53.752 0.001 . 1 . . . A 192 ASN CA . 25505 1 41 . 1 1 7 7 ASN CB C 13 38.448 0.001 . 1 . . . A 192 ASN CB . 25505 1 42 . 1 1 7 7 ASN N N 15 117.983 0.001 . 1 . . . A 192 ASN N . 25505 1 43 . 1 1 8 8 PHE H H 1 8.03 0.01 . 1 . . . A 193 PHE H . 25505 1 44 . 1 1 8 8 PHE HA H 1 4.50 0.01 . 1 . . . A 193 PHE HA . 25505 1 45 . 1 1 8 8 PHE C C 13 175.348 0.001 . 1 . . . A 193 PHE C . 25505 1 46 . 1 1 8 8 PHE CA C 13 58.480 0.001 . 1 . . . A 193 PHE CA . 25505 1 47 . 1 1 8 8 PHE CB C 13 39.240 0.001 . 1 . . . A 193 PHE CB . 25505 1 48 . 1 1 8 8 PHE N N 15 120.529 0.001 . 1 . . . A 193 PHE N . 25505 1 49 . 1 1 9 9 GLN H H 1 8.19 0.01 . 1 . . . A 194 GLN H . 25505 1 50 . 1 1 9 9 GLN HA H 1 4.25 0.01 . 1 . . . A 194 GLN HA . 25505 1 51 . 1 1 9 9 GLN C C 13 175.890 0.001 . 1 . . . A 194 GLN C . 25505 1 52 . 1 1 9 9 GLN CA C 13 56.257 0.001 . 1 . . . A 194 GLN CA . 25505 1 53 . 1 1 9 9 GLN CB C 13 29.571 0.001 . 1 . . . A 194 GLN CB . 25505 1 54 . 1 1 9 9 GLN N N 15 120.689 0.001 . 1 . . . A 194 GLN N . 25505 1 55 . 1 1 10 10 THR H H 1 8.13 0.01 . 1 . . . A 195 THR H . 25505 1 56 . 1 1 10 10 THR HA H 1 4.24 0.01 . 1 . . . A 195 THR HA . 25505 1 57 . 1 1 10 10 THR C C 13 176.130 0.001 . 1 . . . A 195 THR C . 25505 1 58 . 1 1 10 10 THR CA C 13 62.586 0.001 . 1 . . . A 195 THR CA . 25505 1 59 . 1 1 10 10 THR CB C 13 69.795 0.001 . 1 . . . A 195 THR CB . 25505 1 60 . 1 1 10 10 THR N N 15 115.265 0.001 . 1 . . . A 195 THR N . 25505 1 stop_ save_