################################### # 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 15195 _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' . . . 15195 1 2 '2D TOCSY' . . . 15195 1 3 DQF-COSY . . . 15195 1 4 '2D NOESY' . . . 15195 1 5 '2D TOCSY' . . . 15195 1 6 DQF-COSY . . . 15195 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 H H 1 8.793 0.000 . . . . . . 1 VAL H . 15195 1 2 . 1 1 1 1 VAL HA H 1 3.876 0.000 . . . . . . 1 VAL HA . 15195 1 3 . 1 1 1 1 VAL HB H 1 2.248 0.001 . . . . . . 1 VAL HB . 15195 1 4 . 1 1 1 1 VAL HG11 H 1 1.030 0.000 . . . . . . 1 VAL HG1 . 15195 1 5 . 1 1 1 1 VAL HG12 H 1 1.030 0.000 . . . . . . 1 VAL HG1 . 15195 1 6 . 1 1 1 1 VAL HG13 H 1 1.030 0.000 . . . . . . 1 VAL HG1 . 15195 1 7 . 1 1 1 1 VAL HG21 H 1 1.060 0.001 . . . . . . 1 VAL HG2 . 15195 1 8 . 1 1 1 1 VAL HG22 H 1 1.060 0.001 . . . . . . 1 VAL HG2 . 15195 1 9 . 1 1 1 1 VAL HG23 H 1 1.060 0.001 . . . . . . 1 VAL HG2 . 15195 1 10 . 1 1 2 2 CYS H H 1 8.793 0.008 . . . . . . 2 CYS H . 15195 1 11 . 1 1 2 2 CYS HA H 1 4.911 0.002 . . . . . . 2 CYS HA . 15195 1 12 . 1 1 2 2 CYS HB2 H 1 2.717 0.000 . . . . . . 2 CYS HB2 . 15195 1 13 . 1 1 2 2 CYS HB3 H 1 2.506 0.006 . . . . . . 2 CYS HB3 . 15195 1 14 . 1 1 3 3 CYS H H 1 8.497 0.003 . . . . . . 3 CYS H . 15195 1 15 . 1 1 3 3 CYS HA H 1 4.489 0.002 . . . . . . 3 CYS HA . 15195 1 16 . 1 1 3 3 CYS HB2 H 1 3.708 0.000 . . . . . . 3 CYS HB2 . 15195 1 17 . 1 1 3 3 CYS HB3 H 1 3.460 0.000 . . . . . . 3 CYS HB3 . 15195 1 18 . 1 1 4 4 PRO HA H 1 4.595 0.001 . . . . . . 4 PRO HA . 15195 1 19 . 1 1 4 4 PRO HB2 H 1 2.305 0.001 . . . . . . 4 PRO HB2 . 15195 1 20 . 1 1 4 4 PRO HB3 H 1 2.029 0.000 . . . . . . 4 PRO HB3 . 15195 1 21 . 1 1 4 4 PRO HG2 H 1 2.11 0.001 . . . . . . 4 PRO HG2 . 15195 1 22 . 1 1 4 4 PRO HG3 H 1 1.81 0.002 . . . . . . 4 PRO HG3 . 15195 1 23 . 1 1 4 4 PRO HD2 H 1 3.610 0.000 . . . . . . 4 PRO HD2 . 15195 1 24 . 1 1 4 4 PRO HD3 H 1 3.766 0.000 . . . . . . 4 PRO HD3 . 15195 1 25 . 1 1 5 5 PHE H H 1 8.750 0.000 . . . . . . 5 PHE H . 15195 1 26 . 1 1 5 5 PHE HA H 1 4.200 0.001 . . . . . . 5 PHE HA . 15195 1 27 . 1 1 5 5 PHE HB2 H 1 2.974 0.001 . . . . . . 5 PHE HB2 . 15195 1 28 . 1 1 5 5 PHE HD1 H 1 7.262 0.002 . . . . . . 5 PHE HD1 . 15195 1 29 . 1 1 5 5 PHE HE1 H 1 7.310 0.000 . . . . . . 5 PHE HE1 . 15195 1 30 . 1 1 5 5 PHE HZ H 1 7.540 0.000 . . . . . . 5 PHE HZ . 15195 1 31 . 1 1 6 6 GLY H H 1 8.651 0.001 . . . . . . 6 GLY H . 15195 1 32 . 1 1 6 6 GLY HA2 H 1 3.534 0.001 . . . . . . 6 GLY HA2 . 15195 1 33 . 1 1 6 6 GLY HA3 H 1 4.020 0.000 . . . . . . 6 GLY HA3 . 15195 1 34 . 1 1 7 7 GLY H H 1 8.182 0.001 . . . . . . 7 GLY H . 15195 1 35 . 1 1 7 7 GLY HA2 H 1 3.294 0.007 . . . . . . 7 GLY HA2 . 15195 1 36 . 1 1 7 7 GLY HA3 H 1 4.564 0.003 . . . . . . 7 GLY HA3 . 15195 1 37 . 1 1 8 8 CYS H H 1 8.422 0.002 . . . . . . 8 CYS H . 15195 1 38 . 1 1 8 8 CYS HA H 1 4.702 0.001 . . . . . . 8 CYS HA . 15195 1 39 . 1 1 8 8 CYS HB2 H 1 3.046 0.000 . . . . . . 8 CYS HB2 . 15195 1 40 . 1 1 9 9 HIS H H 1 7.297 0.001 . . . . . . 9 HIS H . 15195 1 41 . 1 1 9 9 HIS HA H 1 4.890 0.002 . . . . . . 9 HIS HA . 15195 1 42 . 1 1 9 9 HIS HB2 H 1 3.516 0.001 . . . . . . 9 HIS HB2 . 15195 1 43 . 1 1 9 9 HIS HB3 H 1 3.253 0.001 . . . . . . 9 HIS HB3 . 15195 1 44 . 1 1 9 9 HIS HD2 H 1 7.290 0.003 . . . . . . 9 HIS HD2 . 15195 1 45 . 1 1 9 9 HIS HE1 H 1 7.540 0.000 . . . . . . 9 HIS HE1 . 15195 1 46 . 1 1 10 10 GLU H H 1 8.916 0.001 . . . . . . 10 GLU H . 15195 1 47 . 1 1 10 10 GLU HA H 1 4.140 0.005 . . . . . . 10 GLU HA . 15195 1 48 . 1 1 10 10 GLU HB2 H 1 2.543 0.006 . . . . . . 10 GLU HB2 . 15195 1 49 . 1 1 10 10 GLU HG2 H 1 2.124 0.003 . . . . . . 10 GLU HG2 . 15195 1 50 . 1 1 11 11 LEU H H 1 8.446 0.000 . . . . . . 11 LEU H . 15195 1 51 . 1 1 11 11 LEU HA H 1 4.082 0.005 . . . . . . 11 LEU HA . 15195 1 52 . 1 1 11 11 LEU HB2 H 1 1.995 0.000 . . . . . . 11 LEU HB2 . 15195 1 53 . 1 1 11 11 LEU HB3 H 1 1.707 0.000 . . . . . . 11 LEU HB3 . 15195 1 54 . 1 1 11 11 LEU HG H 1 1.598 0.001 . . . . . . 11 LEU HG . 15195 1 55 . 1 1 11 11 LEU HD11 H 1 0.940 0.002 . . . . . . 11 LEU HD1 . 15195 1 56 . 1 1 11 11 LEU HD12 H 1 0.940 0.002 . . . . . . 11 LEU HD1 . 15195 1 57 . 1 1 11 11 LEU HD13 H 1 0.940 0.002 . . . . . . 11 LEU HD1 . 15195 1 58 . 1 1 11 11 LEU HD21 H 1 0.890 0.002 . . . . . . 11 LEU HD2 . 15195 1 59 . 1 1 11 11 LEU HD22 H 1 0.890 0.002 . . . . . . 11 LEU HD2 . 15195 1 60 . 1 1 11 11 LEU HD23 H 1 0.890 0.002 . . . . . . 11 LEU HD2 . 15195 1 61 . 1 1 12 12 CYS H H 1 7.570 0.001 . . . . . . 12 CYS H . 15195 1 62 . 1 1 12 12 CYS HA H 1 4.452 0.001 . . . . . . 12 CYS HA . 15195 1 63 . 1 1 12 12 CYS HB2 H 1 3.221 0.000 . . . . . . 12 CYS HB2 . 15195 1 64 . 1 1 12 12 CYS HB3 H 1 3.172 0.000 . . . . . . 12 CYS HB3 . 15195 1 65 . 1 1 13 13 TYR H H 1 9.083 0.001 . . . . . . 13 TYR H . 15195 1 66 . 1 1 13 13 TYR HA H 1 4.324 0.001 . . . . . . 13 TYR HA . 15195 1 67 . 1 1 13 13 TYR HB2 H 1 3.228 0.006 . . . . . . 13 TYR HB2 . 15195 1 68 . 1 1 13 13 TYR HB3 H 1 3.037 0.000 . . . . . . 13 TYR HB3 . 15195 1 69 . 1 1 13 13 TYR HD1 H 1 7.168 0.002 . . . . . . 13 TYR HD1 . 15195 1 70 . 1 1 13 13 TYR HE1 H 1 6.874 0.000 . . . . . . 13 TYR HE1 . 15195 1 71 . 1 1 14 14 CYS H H 1 7.959 0.001 . . . . . . 14 CYS H . 15195 1 72 . 1 1 14 14 CYS HA H 1 4.640 0.001 . . . . . . 14 CYS HA . 15195 1 73 . 1 1 14 14 CYS HB2 H 1 3.782 0.001 . . . . . . 14 CYS HB2 . 15195 1 74 . 1 1 14 14 CYS HB3 H 1 3.163 0.005 . . . . . . 14 CYS HB3 . 15195 1 75 . 1 1 15 15 CYS H H 1 9.434 0.004 . . . . . . 15 CYS H . 15195 1 76 . 1 1 15 15 CYS HA H 1 5.069 0.002 . . . . . . 15 CYS HA . 15195 1 77 . 1 1 15 15 CYS HB2 H 1 3.414 0.000 . . . . . . 15 CYS HB2 . 15195 1 78 . 1 1 15 15 CYS HB3 H 1 3.017 0.000 . . . . . . 15 CYS HB3 . 15195 1 79 . 1 1 16 16 ASP H H 1 8.761 0.000 . . . . . . 16 ASP H . 15195 1 80 . 1 1 16 16 ASP HA H 1 4.479 0.002 . . . . . . 16 ASP HA . 15195 1 81 . 1 1 16 16 ASP HB2 H 1 2.692 0.001 . . . . . . 16 ASP HB2 . 15195 1 82 . 1 1 16 16 ASP HB3 H 1 2.519 0.006 . . . . . . 16 ASP HB3 . 15195 1 stop_ save_