################################### # 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 15044 _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 NOESY' . . . 15044 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 VAL HA H 1 3.762 . . . . . . . 1 VAL HA . 15044 1 2 . 1 1 1 1 VAL HB H 1 2.145 . . . . . . . 1 VAL HB . 15044 1 3 . 1 1 1 1 VAL HG11 H 1 0.974 . . . . . . . 1 VAL HG1 . 15044 1 4 . 1 1 1 1 VAL HG12 H 1 0.974 . . . . . . . 1 VAL HG1 . 15044 1 5 . 1 1 1 1 VAL HG13 H 1 0.974 . . . . . . . 1 VAL HG1 . 15044 1 6 . 1 1 2 2 ARG HA H 1 4.301 . . . . . . . 2 ARG HA . 15044 1 7 . 1 1 2 2 ARG HB2 H 1 1.686 . . . . . . . 2 ARG HB2 . 15044 1 8 . 1 1 2 2 ARG HG2 H 1 1.518 . . . . . . . 2 ARG HG2 . 15044 1 9 . 1 1 2 2 ARG HG3 H 1 1.470 . . . . . . . 2 ARG HG3 . 15044 1 10 . 1 1 2 2 ARG HD2 H 1 3.039 . . . . . . . 2 ARG HD2 . 15044 1 11 . 1 1 3 3 ARG H H 1 8.268 . . . . . . . 3 ARG H . 15044 1 12 . 1 1 3 3 ARG HA H 1 4.292 . . . . . . . 3 ARG HA . 15044 1 13 . 1 1 3 3 ARG HB2 H 1 1.642 . . . . . . . 3 ARG HB2 . 15044 1 14 . 1 1 3 3 ARG HB3 H 1 1.712 . . . . . . . 3 ARG HB3 . 15044 1 15 . 1 1 3 3 ARG HG2 H 1 1.550 . . . . . . . 3 ARG HG2 . 15044 1 16 . 1 1 3 3 ARG HG3 H 1 1.489 . . . . . . . 3 ARG HG3 . 15044 1 17 . 1 1 3 3 ARG HD2 H 1 3.130 . . . . . . . 3 ARG HD2 . 15044 1 18 . 1 1 4 4 PHE H H 1 8.307 . . . . . . . 4 PHE H . 15044 1 19 . 1 1 4 4 PHE HA H 1 4.420 . . . . . . . 4 PHE HA . 15044 1 20 . 1 1 4 4 PHE HB2 H 1 2.711 . . . . . . . 4 PHE HB2 . 15044 1 21 . 1 1 4 4 PHE HB3 H 1 2.621 . . . . . . . 4 PHE HB3 . 15044 1 22 . 1 1 4 4 PHE HD1 H 1 6.747 . . . . . . . 4 PHE HD1 . 15044 1 23 . 1 1 4 4 PHE HE1 H 1 6.993 . . . . . . . 4 PHE HE1 . 15044 1 24 . 1 1 4 4 PHE HZ H 1 7.042 . . . . . . . 4 PHE HZ . 15044 1 25 . 1 1 5 5 PRO HA H 1 4.283 . . . . . . . 5 PRO HA . 15044 1 26 . 1 1 5 5 PRO HB2 H 1 1.861 . . . . . . . 5 PRO HB2 . 15044 1 27 . 1 1 5 5 PRO HB3 H 1 0.620 . . . . . . . 5 PRO HB3 . 15044 1 28 . 1 1 5 5 PRO HG2 H 1 1.194 . . . . . . . 5 PRO HG2 . 15044 1 29 . 1 1 5 5 PRO HG3 H 1 1.620 . . . . . . . 5 PRO HG3 . 15044 1 30 . 1 1 5 5 PRO HD2 H 1 3.448 . . . . . . . 5 PRO HD2 . 15044 1 31 . 1 1 5 5 PRO HD3 H 1 2.814 . . . . . . . 5 PRO HD3 . 15044 1 32 . 1 1 6 6 TRP H H 1 8.324 . . . . . . . 6 TRP H . 15044 1 33 . 1 1 6 6 TRP HA H 1 4.313 . . . . . . . 6 TRP HA . 15044 1 34 . 1 1 6 6 TRP HB2 H 1 3.345 . . . . . . . 6 TRP HB2 . 15044 1 35 . 1 1 6 6 TRP HB3 H 1 3.479 . . . . . . . 6 TRP HB3 . 15044 1 36 . 1 1 6 6 TRP HD1 H 1 7.661 . . . . . . . 6 TRP HD1 . 15044 1 37 . 1 1 6 6 TRP HE1 H 1 11.136 . . . . . . . 6 TRP HE1 . 15044 1 38 . 1 1 6 6 TRP HE3 H 1 7.389 . . . . . . . 6 TRP HE3 . 15044 1 39 . 1 1 6 6 TRP HZ2 H 1 7.542 . . . . . . . 6 TRP HZ2 . 15044 1 40 . 1 1 6 6 TRP HZ3 H 1 6.837 . . . . . . . 6 TRP HZ3 . 15044 1 41 . 1 1 6 6 TRP HH2 H 1 7.031 . . . . . . . 6 TRP HH2 . 15044 1 42 . 1 1 7 7 TRP H H 1 6.237 . . . . . . . 7 TRP H . 15044 1 43 . 1 1 7 7 TRP HA H 1 4.058 . . . . . . . 7 TRP HA . 15044 1 44 . 1 1 7 7 TRP HB2 H 1 1.699 . . . . . . . 7 TRP HB2 . 15044 1 45 . 1 1 7 7 TRP HB3 H 1 3.036 . . . . . . . 7 TRP HB3 . 15044 1 46 . 1 1 7 7 TRP HD1 H 1 6.273 . . . . . . . 7 TRP HD1 . 15044 1 47 . 1 1 7 7 TRP HE1 H 1 10.598 . . . . . . . 7 TRP HE1 . 15044 1 48 . 1 1 7 7 TRP HE3 H 1 7.253 . . . . . . . 7 TRP HE3 . 15044 1 49 . 1 1 7 7 TRP HZ2 H 1 7.394 . . . . . . . 7 TRP HZ2 . 15044 1 50 . 1 1 7 7 TRP HZ3 H 1 6.952 . . . . . . . 7 TRP HZ3 . 15044 1 51 . 1 1 7 7 TRP HH2 H 1 7.091 . . . . . . . 7 TRP HH2 . 15044 1 52 . 1 1 8 8 TRP H H 1 7.316 . . . . . . . 8 TRP H . 15044 1 53 . 1 1 8 8 TRP HA H 1 4.206 . . . . . . . 8 TRP HA . 15044 1 54 . 1 1 8 8 TRP HB2 H 1 2.766 . . . . . . . 8 TRP HB2 . 15044 1 55 . 1 1 8 8 TRP HB3 H 1 3.029 . . . . . . . 8 TRP HB3 . 15044 1 56 . 1 1 8 8 TRP HD1 H 1 6.666 . . . . . . . 8 TRP HD1 . 15044 1 57 . 1 1 8 8 TRP HE1 H 1 10.006 . . . . . . . 8 TRP HE1 . 15044 1 58 . 1 1 8 8 TRP HE3 H 1 7.244 . . . . . . . 8 TRP HE3 . 15044 1 59 . 1 1 8 8 TRP HZ2 H 1 7.359 . . . . . . . 8 TRP HZ2 . 15044 1 60 . 1 1 8 8 TRP HZ3 H 1 6.945 . . . . . . . 8 TRP HZ3 . 15044 1 61 . 1 1 8 8 TRP HH2 H 1 7.062 . . . . . . . 8 TRP HH2 . 15044 1 62 . 1 1 9 9 ALA H H 1 7.573 . . . . . . . 9 ALA H . 15044 1 63 . 1 1 9 9 ALA HA H 1 3.902 . . . . . . . 9 ALA HA . 15044 1 64 . 1 1 9 9 ALA HB1 H 1 1.331 . . . . . . . 9 ALA HB . 15044 1 65 . 1 1 9 9 ALA HB2 H 1 1.331 . . . . . . . 9 ALA HB . 15044 1 66 . 1 1 9 9 ALA HB3 H 1 1.331 . . . . . . . 9 ALA HB . 15044 1 67 . 1 1 10 10 PHE H H 1 7.555 . . . . . . . 10 PHE H . 15044 1 68 . 1 1 10 10 PHE HA H 1 4.314 . . . . . . . 10 PHE HA . 15044 1 69 . 1 1 10 10 PHE HB2 H 1 3.204 . . . . . . . 10 PHE HB2 . 15044 1 70 . 1 1 10 10 PHE HB3 H 1 3.087 . . . . . . . 10 PHE HB3 . 15044 1 71 . 1 1 10 10 PHE HD1 H 1 7.311 . . . . . . . 10 PHE HD1 . 15044 1 72 . 1 1 10 10 PHE HE1 H 1 7.403 . . . . . . . 10 PHE HE1 . 15044 1 73 . 1 1 10 10 PHE HZ H 1 7.356 . . . . . . . 10 PHE HZ . 15044 1 74 . 1 1 11 11 LEU H H 1 7.489 . . . . . . . 11 LEU H . 15044 1 75 . 1 1 11 11 LEU HA H 1 4.060 . . . . . . . 11 LEU HA . 15044 1 76 . 1 1 11 11 LEU HB2 H 1 1.420 . . . . . . . 11 LEU HB2 . 15044 1 77 . 1 1 11 11 LEU HB3 H 1 1.612 . . . . . . . 11 LEU HB3 . 15044 1 78 . 1 1 11 11 LEU HG H 1 1.755 . . . . . . . 11 LEU HG . 15044 1 79 . 1 1 11 11 LEU HD11 H 1 0.814 . . . . . . . 11 LEU HD1 . 15044 1 80 . 1 1 11 11 LEU HD12 H 1 0.814 . . . . . . . 11 LEU HD1 . 15044 1 81 . 1 1 11 11 LEU HD13 H 1 0.814 . . . . . . . 11 LEU HD1 . 15044 1 82 . 1 1 12 12 ARG H H 1 7.490 . . . . . . . 12 ARG H . 15044 1 83 . 1 1 12 12 ARG HA H 1 4.102 . . . . . . . 12 ARG HA . 15044 1 84 . 1 1 12 12 ARG HB2 H 1 1.573 . . . . . . . 12 ARG HB2 . 15044 1 85 . 1 1 12 12 ARG HB3 H 1 1.677 . . . . . . . 12 ARG HB3 . 15044 1 86 . 1 1 12 12 ARG HG2 H 1 1.414 . . . . . . . 12 ARG HG2 . 15044 1 87 . 1 1 12 12 ARG HD2 H 1 2.968 . . . . . . . 12 ARG HD2 . 15044 1 88 . 1 1 12 12 ARG HE H 1 7.352 . . . . . . . 12 ARG HE . 15044 1 89 . 1 1 13 13 ARG H H 1 7.822 . . . . . . . 13 ARG H . 15044 1 90 . 1 1 13 13 ARG HA H 1 4.170 . . . . . . . 13 ARG HA . 15044 1 91 . 1 1 13 13 ARG HB2 H 1 1.770 . . . . . . . 13 ARG HB2 . 15044 1 92 . 1 1 13 13 ARG HB3 H 1 1.874 . . . . . . . 13 ARG HB3 . 15044 1 93 . 1 1 13 13 ARG HG2 H 1 1.676 . . . . . . . 13 ARG HG2 . 15044 1 94 . 1 1 13 13 ARG HG3 H 1 1.628 . . . . . . . 13 ARG HG3 . 15044 1 95 . 1 1 13 13 ARG HD2 H 1 3.155 . . . . . . . 13 ARG HD2 . 15044 1 96 . 1 1 13 13 ARG HE H 1 7.422 . . . . . . . 13 ARG HE . 15044 1 97 . 1 1 14 14 NH2 HN1 H 1 7.425 . . . . . . . 14 NH2 NH1 . 15044 1 stop_ save_