################################### # 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 25820 _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 '2D 1H-1H NOESY' . . . 25820 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 ACE H1 H 1 1.912 0.000 . . . . . . 3 ACE QH . 25820 1 2 . 1 1 1 1 ACE H2 H 1 1.912 0.000 . . . . . . 3 ACE QH . 25820 1 3 . 1 1 1 1 ACE H3 H 1 1.912 0.000 . . . . . . 3 ACE QH . 25820 1 4 . 1 1 2 2 NLE HA H 1 5.021 0.000 . . . . . A 4 NLE HA . 25820 1 5 . 1 1 2 2 NLE HB2 H 1 1.521 0.000 . . . . . A 4 NLE HB2 . 25820 1 6 . 1 1 2 2 NLE HB3 H 1 1.665 0.000 . . . . . A 4 NLE HB3 . 25820 1 7 . 1 1 2 2 NLE HG2 H 1 0.636 0.000 . . . . . A 4 NLE HG2 . 25820 1 8 . 1 1 2 2 NLE HG3 H 1 0.836 0.000 . . . . . A 4 NLE HG3 . 25820 1 9 . 1 1 2 2 NLE HN H 1 7.977 0.000 . . . . . A 4 NLE HN . 25820 1 10 . 1 1 2 2 NLE HD2 H 1 1.159 0.000 . . . . . A 4 NLE QD . 25820 1 11 . 1 1 2 2 NLE HD3 H 1 1.159 0.000 . . . . . A 4 NLE QD . 25820 1 12 . 1 1 2 2 NLE HE1 H 1 0.371 0.000 . . . . . A 4 NLE QE . 25820 1 13 . 1 1 2 2 NLE HE2 H 1 0.371 0.000 . . . . . A 4 NLE QE . 25820 1 14 . 1 1 2 2 NLE HE3 H 1 0.371 0.000 . . . . . A 4 NLE QE . 25820 1 15 . 1 1 3 3 ASP H H 1 8.807 0.001 . . . . . A 5 ASP H . 25820 1 16 . 1 1 3 3 ASP HA H 1 5.506 0.000 . . . . . A 5 ASP HA . 25820 1 17 . 1 1 3 3 ASP HB2 H 1 2.541 0.000 . . . . . A 5 ASP HB2 . 25820 1 18 . 1 1 3 3 ASP HB3 H 1 2.933 0.000 . . . . . A 5 ASP HB3 . 25820 1 19 . 1 1 4 4 TRP H H 1 7.928 0.000 . . . . . A 6 TRP H . 25820 1 20 . 1 1 4 4 TRP HA H 1 3.959 0.000 . . . . . A 6 TRP HA . 25820 1 21 . 1 1 4 4 TRP HB2 H 1 3.063 0.000 . . . . . A 6 TRP HB2 . 25820 1 22 . 1 1 4 4 TRP HB3 H 1 3.101 0.030 . . . . . A 6 TRP HB3 . 25820 1 23 . 1 1 4 4 TRP HD1 H 1 6.975 0.001 . . . . . A 6 TRP HD1 . 25820 1 24 . 1 1 4 4 TRP HE1 H 1 10.677 0.000 . . . . . A 6 TRP HE1 . 25820 1 25 . 1 1 4 4 TRP HE3 H 1 6.253 0.001 . . . . . A 6 TRP HE3 . 25820 1 26 . 1 1 4 4 TRP HZ2 H 1 7.420 0.000 . . . . . A 6 TRP HZ2 . 25820 1 27 . 1 1 4 4 TRP HZ3 H 1 6.661 0.000 . . . . . A 6 TRP HZ3 . 25820 1 28 . 1 1 4 4 TRP HH2 H 1 7.001 0.000 . . . . . A 6 TRP HH2 . 25820 1 29 . 1 1 5 5 PRO HA H 1 2.715 0.001 . . . . . A 7 PRO HA . 25820 1 30 . 1 1 5 5 PRO HB2 H 1 0.228 0.000 . . . . . A 7 PRO HB2 . 25820 1 31 . 1 1 5 5 PRO HB3 H 1 1.628 0.000 . . . . . A 7 PRO HB3 . 25820 1 32 . 1 1 5 5 PRO HG2 H 1 1.175 0.000 . . . . . A 7 PRO HG2 . 25820 1 33 . 1 1 5 5 PRO HG3 H 1 1.615 0.000 . . . . . A 7 PRO HG3 . 25820 1 34 . 1 1 5 5 PRO HD2 H 1 3.050 0.000 . . . . . A 7 PRO HD2 . 25820 1 35 . 1 1 5 5 PRO HD3 H 1 3.311 0.000 . . . . . A 7 PRO HD3 . 25820 1 36 . 1 1 6 6 4J2 HA H 1 4.844 0.000 . . . . . A 8 4J2 HA . 25820 1 37 . 1 1 6 6 4J2 HB2 H 1 2.832 0.000 . . . . . A 8 4J2 HB2 . 25820 1 38 . 1 1 6 6 4J2 HB3 H 1 3.059 0.000 . . . . . A 8 4J2 HB3 . 25820 1 39 . 1 1 6 6 4J2 HD1 H 1 7.115 0.001 . . . . . A 8 4J2 HD1 . 25820 1 40 . 1 1 6 6 4J2 HD2 H 1 7.382 0.002 . . . . . A 8 4J2 HD2 . 25820 1 41 . 1 1 6 6 4J2 HE1 H 1 7.553 0.000 . . . . . A 8 4J2 HE1 . 25820 1 42 . 1 1 6 6 4J2 HE3 H 1 7.924 0.000 . . . . . A 8 4J2 HE3 . 25820 1 43 . 1 1 6 6 4J2 HE4 H 1 7.592 0.000 . . . . . A 8 4J2 HE4 . 25820 1 44 . 1 1 6 6 4J2 HN H 1 8.868 0.000 . . . . . A 8 4J2 HN . 25820 1 45 . 1 1 6 6 4J2 HZ2 H 1 7.887 0.000 . . . . . A 8 4J2 HZ2 . 25820 1 46 . 1 1 6 6 4J2 HZ3 H 1 7.507 0.000 . . . . . A 8 4J2 HZ3 . 25820 1 47 . 1 1 7 7 ARG H H 1 8.308 0.000 . . . . . A 9 ARG H . 25820 1 48 . 1 1 7 7 ARG HA H 1 4.726 0.000 . . . . . A 9 ARG HA . 25820 1 49 . 1 1 7 7 ARG HB2 H 1 1.674 0.000 . . . . . A 9 ARG HB2 . 25820 1 50 . 1 1 7 7 ARG HB3 H 1 1.876 0.000 . . . . . A 9 ARG HB3 . 25820 1 51 . 1 1 7 7 ARG HG2 H 1 1.455 0.000 . . . . . A 9 ARG HG2 . 25820 1 52 . 1 1 7 7 ARG HG3 H 1 1.534 0.000 . . . . . A 9 ARG HG3 . 25820 1 53 . 1 1 7 7 ARG HD2 H 1 3.157 0.000 . . . . . A 9 ARG HD2 . 25820 1 54 . 1 1 7 7 ARG HD3 H 1 3.157 0.000 . . . . . A 9 ARG HD3 . 25820 1 55 . 1 1 7 7 ARG HE H 1 7.151 0.000 . . . . . A 9 ARG HE . 25820 1 56 . 1 1 8 8 TRP H H 1 9.085 0.000 . . . . . A 10 TRP H . 25820 1 57 . 1 1 8 8 TRP HA H 1 5.171 0.000 . . . . . A 10 TRP HA . 25820 1 58 . 1 1 8 8 TRP HB2 H 1 3.148 0.000 . . . . . A 10 TRP HB2 . 25820 1 59 . 1 1 8 8 TRP HB3 H 1 3.389 0.000 . . . . . A 10 TRP HB3 . 25820 1 60 . 1 1 8 8 TRP HD1 H 1 7.299 0.000 . . . . . A 10 TRP HD1 . 25820 1 61 . 1 1 8 8 TRP HE1 H 1 10.671 0.000 . . . . . A 10 TRP HE1 . 25820 1 62 . 1 1 8 8 TRP HE3 H 1 7.697 0.001 . . . . . A 10 TRP HE3 . 25820 1 63 . 1 1 8 8 TRP HZ2 H 1 7.498 0.000 . . . . . A 10 TRP HZ2 . 25820 1 64 . 1 1 8 8 TRP HZ3 H 1 6.962 0.001 . . . . . A 10 TRP HZ3 . 25820 1 65 . 1 1 8 8 TRP HH2 H 1 7.078 0.000 . . . . . A 10 TRP HH2 . 25820 1 66 . 1 1 9 9 LYS H H 1 8.689 0.000 . . . . . A 11 LYS H . 25820 1 67 . 1 1 9 9 LYS HA H 1 4.176 0.000 . . . . . A 11 LYS HA . 25820 1 68 . 1 1 9 9 LYS HB2 H 1 1.531 0.000 . . . . . A 11 LYS HB2 . 25820 1 69 . 1 1 9 9 LYS HB3 H 1 1.745 0.000 . . . . . A 11 LYS HB3 . 25820 1 70 . 1 1 9 9 LYS HG2 H 1 1.199 0.000 . . . . . A 11 LYS HG2 . 25820 1 71 . 1 1 9 9 LYS HG3 H 1 1.307 0.000 . . . . . A 11 LYS HG3 . 25820 1 72 . 1 1 9 9 LYS HD2 H 1 1.448 0.000 . . . . . A 11 LYS HD2 . 25820 1 73 . 1 1 9 9 LYS HD3 H 1 1.448 0.000 . . . . . A 11 LYS HD3 . 25820 1 74 . 1 1 9 9 LYS HE2 H 1 3.059 0.000 . . . . . A 11 LYS HE2 . 25820 1 75 . 1 1 9 9 LYS HE3 H 1 3.384 0.000 . . . . . A 11 LYS HE3 . 25820 1 76 . 1 1 9 9 LYS HZ1 H 1 7.881 0.000 . . . . . A 11 LYS HZ1 . 25820 1 77 . 1 1 9 9 LYS HZ2 H 1 7.881 0.000 . . . . . A 11 LYS QZ . 25820 1 78 . 1 1 9 9 LYS HZ3 H 1 7.881 0.000 . . . . . A 11 LYS QZ . 25820 1 79 . 1 1 10 10 NH2 HN1 H 1 6.497 0.000 . . . . . A 12 NH2 HN1 . 25820 1 80 . 1 1 10 10 NH2 HN2 H 1 7.128 0.000 . . . . . A 12 NH2 HN2 . 25820 1 stop_ save_