################################### # 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 25962 _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 0.01 _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 TOCSY' 1 $sample_1 isotropic 25962 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25962 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 GLY HA2 H 1 4.099 0.01 . 2 . . . A 1 GLY HA2 . 25962 1 2 . 1 1 1 1 GLY HA3 H 1 3.640 0.01 . 2 . . . A 1 GLY HA3 . 25962 1 3 . 1 1 1 1 GLY H H 1 8.110 0.01 . 1 . . . A 1 GLY H1 . 25962 1 4 . 1 1 2 2 ASP H H 1 7.407 0.01 . 1 . . . A 2 ASP H . 25962 1 5 . 1 1 2 2 ASP HA H 1 4.881 0.01 . 1 . . . A 2 ASP HA . 25962 1 6 . 1 1 2 2 ASP HB2 H 1 2.842 0.01 . 2 . . . A 2 ASP HB2 . 25962 1 7 . 1 1 2 2 ASP HB3 H 1 2.771 0.01 . 2 . . . A 2 ASP HB3 . 25962 1 8 . 1 1 3 3 CYS H H 1 8.475 0.01 . 1 . . . A 3 CYS H . 25962 1 9 . 1 1 3 3 CYS HA H 1 5.600 0.01 . 1 . . . A 3 CYS HA . 25962 1 10 . 1 1 3 3 CYS HB2 H 1 2.805 0.01 . 2 . . . A 3 CYS HB2 . 25962 1 11 . 1 1 3 3 CYS HB3 H 1 2.596 0.01 . 2 . . . A 3 CYS HB3 . 25962 1 12 . 1 1 4 4 TYR H H 1 8.657 0.002 . 1 . . . A 4 TYR H . 25962 1 13 . 1 1 4 4 TYR HA H 1 4.707 0.005 . 1 . . . A 4 TYR HA . 25962 1 14 . 1 1 4 4 TYR HB2 H 1 3.093 0.01 . 2 . . . A 4 TYR HB2 . 25962 1 15 . 1 1 4 4 TYR HB3 H 1 2.793 0.01 . 2 . . . A 4 TYR HB3 . 25962 1 16 . 1 1 4 4 TYR HD1 H 1 6.943 0.001 . 3 . . . A 4 TYR HD1 . 25962 1 17 . 1 1 4 4 TYR HD2 H 1 6.943 0.001 . 3 . . . A 4 TYR HD2 . 25962 1 18 . 1 1 4 4 TYR HE1 H 1 6.580 0.129 . 3 . . . A 4 TYR HE1 . 25962 1 19 . 1 1 4 4 TYR HE2 H 1 6.580 0.129 . 3 . . . A 4 TYR HE2 . 25962 1 20 . 1 1 5 5 TRP H H 1 8.332 0.01 . 1 . . . A 5 TRP H . 25962 1 21 . 1 1 5 5 TRP HA H 1 5.509 0.002 . 1 . . . A 5 TRP HA . 25962 1 22 . 1 1 5 5 TRP HB2 H 1 3.429 0.01 . 2 . . . A 5 TRP HB2 . 25962 1 23 . 1 1 5 5 TRP HB3 H 1 3.167 0.01 . 2 . . . A 5 TRP HB3 . 25962 1 24 . 1 1 5 5 TRP HD1 H 1 7.329 0.01 . 1 . . . A 5 TRP HD1 . 25962 1 25 . 1 1 5 5 TRP HE1 H 1 10.260 0.01 . 1 . . . A 5 TRP HE1 . 25962 1 26 . 1 1 5 5 TRP HE3 H 1 7.265 1.561 . 1 . . . A 5 TRP HE3 . 25962 1 27 . 1 1 5 5 TRP HZ2 H 1 7.198 0.01 . 1 . . . A 5 TRP HZ2 . 25962 1 28 . 1 1 5 5 TRP HZ3 H 1 6.940 0.01 . 1 . . . A 5 TRP HZ3 . 25962 1 29 . 1 1 5 5 TRP HH2 H 1 7.200 0.01 . 1 . . . A 5 TRP HH2 . 25962 1 30 . 1 1 6 6 THR H H 1 8.528 0.001 . 1 . . . A 6 THR H . 25962 1 31 . 1 1 6 6 THR HA H 1 4.719 0.01 . 1 . . . A 6 THR HA . 25962 1 32 . 1 1 6 6 THR HB H 1 4.320 0.003 . 1 . . . A 6 THR HB . 25962 1 33 . 1 1 6 6 THR HG21 H 1 1.087 0.003 . 1 . . . A 6 THR HG21 . 25962 1 34 . 1 1 6 6 THR HG22 H 1 1.087 0.003 . 1 . . . A 6 THR HG22 . 25962 1 35 . 1 1 6 6 THR HG23 H 1 1.087 0.003 . 1 . . . A 6 THR HG23 . 25962 1 36 . 1 1 7 7 SER H H 1 8.139 0.01 . 1 . . . A 7 SER H . 25962 1 37 . 1 1 7 7 SER HA H 1 4.566 0.004 . 1 . . . A 7 SER HA . 25962 1 38 . 1 1 7 7 SER HB2 H 1 4.115 0.002 . 2 . . . A 7 SER HB2 . 25962 1 39 . 1 1 7 7 SER HB3 H 1 3.933 0.001 . 2 . . . A 7 SER HB3 . 25962 1 40 . 1 1 8 8 THR H H 1 7.506 0.01 . 1 . . . A 8 THR H . 25962 1 41 . 1 1 8 8 THR HA H 1 4.665 0.003 . 1 . . . A 8 THR HA . 25962 1 42 . 1 1 8 8 THR HB H 1 3.976 0.01 . 1 . . . A 8 THR HB . 25962 1 43 . 1 1 8 8 THR HG21 H 1 1.187 0.01 . 1 . . . A 8 THR HG21 . 25962 1 44 . 1 1 8 8 THR HG22 H 1 1.187 0.01 . 1 . . . A 8 THR HG22 . 25962 1 45 . 1 1 8 8 THR HG23 H 1 1.187 0.01 . 1 . . . A 8 THR HG23 . 25962 1 46 . 1 1 9 9 PRO HA H 1 2.763 0.01 . 1 . . . A 9 PRO HA . 25962 1 47 . 1 1 9 9 PRO HB2 H 1 1.916 0.01 . 2 . . . A 9 PRO HB2 . 25962 1 48 . 1 1 9 9 PRO HB3 H 1 1.564 0.002 . 2 . . . A 9 PRO HB3 . 25962 1 49 . 1 1 9 9 PRO HG2 H 1 1.969 0.01 . 2 . . . A 9 PRO HG2 . 25962 1 50 . 1 1 9 9 PRO HG3 H 1 1.896 0.01 . 2 . . . A 9 PRO HG3 . 25962 1 51 . 1 1 9 9 PRO HD2 H 1 3.666 0.01 . 1 . . . A 9 PRO HD2 . 25962 1 52 . 1 1 9 9 PRO HD3 H 1 3.545 0.01 . 1 . . . A 9 PRO HD3 . 25962 1 53 . 1 1 10 10 PRO HA H 1 4.078 0.01 . 1 . . . A 10 PRO HA . 25962 1 54 . 1 1 10 10 PRO HB2 H 1 2.634 0.01 . 2 . . . A 10 PRO HB2 . 25962 1 55 . 1 1 10 10 PRO HB3 H 1 1.950 0.01 . 2 . . . A 10 PRO HB3 . 25962 1 56 . 1 1 10 10 PRO HG2 H 1 1.735 0.01 . 2 . . . A 10 PRO HG2 . 25962 1 57 . 1 1 10 10 PRO HG3 H 1 1.560 0.003 . 2 . . . A 10 PRO HG3 . 25962 1 58 . 1 1 10 10 PRO HD2 H 1 3.309 0.007 . 1 . . . A 10 PRO HD2 . 25962 1 59 . 1 1 10 10 PRO HD3 H 1 3.309 0.007 . 1 . . . A 10 PRO HD3 . 25962 1 60 . 1 1 11 11 PHE H H 1 8.869 0.01 . 1 . . . A 11 PHE H . 25962 1 61 . 1 1 11 11 PHE HA H 1 4.561 0.01 . 1 . . . A 11 PHE HA . 25962 1 62 . 1 1 11 11 PHE HB2 H 1 3.689 0.01 . 2 . . . A 11 PHE HB2 . 25962 1 63 . 1 1 11 11 PHE HB3 H 1 3.630 0.01 . 2 . . . A 11 PHE HB3 . 25962 1 64 . 1 1 11 11 PHE HD1 H 1 7.292 0.01 . 3 . . . A 11 PHE HD1 . 25962 1 65 . 1 1 11 11 PHE HD2 H 1 7.292 0.01 . 3 . . . A 11 PHE HD2 . 25962 1 66 . 1 1 11 11 PHE HE1 H 1 7.255 0.01 . 3 . . . A 11 PHE HE1 . 25962 1 67 . 1 1 11 11 PHE HE2 H 1 7.255 0.01 . 3 . . . A 11 PHE HE2 . 25962 1 68 . 1 1 11 11 PHE HZ H 1 7.191 0.01 . 1 . . . A 11 PHE HZ . 25962 1 69 . 1 1 12 12 PHE H H 1 7.421 0.001 . 1 . . . A 12 PHE H . 25962 1 70 . 1 1 12 12 PHE HA H 1 5.365 0.01 . 1 . . . A 12 PHE HA . 25962 1 71 . 1 1 12 12 PHE HB2 H 1 2.870 0.01 . 2 . . . A 12 PHE HB2 . 25962 1 72 . 1 1 12 12 PHE HB3 H 1 2.633 0.002 . 2 . . . A 12 PHE HB3 . 25962 1 73 . 1 1 12 12 PHE HD1 H 1 6.723 0.01 . 3 . . . A 12 PHE HD1 . 25962 1 74 . 1 1 12 12 PHE HD2 H 1 6.723 0.01 . 3 . . . A 12 PHE HD2 . 25962 1 75 . 1 1 12 12 PHE HE1 H 1 6.964 0.01 . 3 . . . A 12 PHE HE1 . 25962 1 76 . 1 1 12 12 PHE HE2 H 1 6.964 0.01 . 3 . . . A 12 PHE HE2 . 25962 1 77 . 1 1 13 13 THR H H 1 8.331 0.01 . 1 . . . A 13 THR H . 25962 1 78 . 1 1 13 13 THR HA H 1 4.263 0.01 . 1 . . . A 13 THR HA . 25962 1 79 . 1 1 13 13 THR HB H 1 3.667 0.01 . 1 . . . A 13 THR HB . 25962 1 80 . 1 1 13 13 THR HG21 H 1 0.825 0.01 . 1 . . . A 13 THR HG21 . 25962 1 81 . 1 1 13 13 THR HG22 H 1 0.825 0.01 . 1 . . . A 13 THR HG22 . 25962 1 82 . 1 1 13 13 THR HG23 H 1 0.825 0.01 . 1 . . . A 13 THR HG23 . 25962 1 83 . 1 1 14 14 CYS H H 1 8.160 0.01 . 1 . . . A 14 CYS H . 25962 1 84 . 1 1 14 14 CYS HA H 1 5.660 0.003 . 1 . . . A 14 CYS HA . 25962 1 85 . 1 1 14 14 CYS HB2 H 1 2.785 0.01 . 1 . . . A 14 CYS HB2 . 25962 1 86 . 1 1 14 14 CYS HB3 H 1 2.785 0.01 . 1 . . . A 14 CYS HB3 . 25962 1 87 . 1 1 15 15 THR H H 1 8.898 0.01 . 1 . . . A 15 THR H . 25962 1 88 . 1 1 15 15 THR HA H 1 4.783 0.006 . 1 . . . A 15 THR HA . 25962 1 89 . 1 1 15 15 THR HB H 1 4.642 0.01 . 1 . . . A 15 THR HB . 25962 1 90 . 1 1 15 15 THR HG21 H 1 1.486 0.01 . 1 . . . A 15 THR HG21 . 25962 1 91 . 1 1 15 15 THR HG22 H 1 1.486 0.01 . 1 . . . A 15 THR HG22 . 25962 1 92 . 1 1 15 15 THR HG23 H 1 1.486 0.01 . 1 . . . A 15 THR HG23 . 25962 1 93 . 1 1 16 16 PRO HA H 1 4.338 0.01 . 1 . . . A 16 PRO HA . 25962 1 94 . 1 1 16 16 PRO HB2 H 1 2.377 0.01 . 2 . . . A 16 PRO HB2 . 25962 1 95 . 1 1 16 16 PRO HB3 H 1 1.909 0.006 . 2 . . . A 16 PRO HB3 . 25962 1 96 . 1 1 16 16 PRO HG2 H 1 2.095 0.01 . 2 . . . A 16 PRO HG2 . 25962 1 97 . 1 1 16 16 PRO HG3 H 1 2.003 0.033 . 2 . . . A 16 PRO HG3 . 25962 1 98 . 1 1 16 16 PRO HD2 H 1 3.938 0.01 . 2 . . . A 16 PRO HD2 . 25962 1 99 . 1 1 16 16 PRO HD3 H 1 3.776 0.01 . 2 . . . A 16 PRO HD3 . 25962 1 100 . 1 1 17 17 ASP H H 1 7.625 0.01 . 1 . . . A 17 ASP H . 25962 1 101 . 1 1 17 17 ASP HA H 1 4.658 0.01 . 1 . . . A 17 ASP HA . 25962 1 102 . 1 1 17 17 ASP HB2 H 1 2.907 0.01 . 1 . . . A 17 ASP HB2 . 25962 1 103 . 1 1 17 17 ASP HB3 H 1 2.907 0.01 . 1 . . . A 17 ASP HB3 . 25962 1 stop_ save_