################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30230 _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 $chem_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 '1D 1H' . . . 30230 1 2 '2D 1H-1H COSY' . . . 30230 1 3 '2D 1H-1H TOCSY' . . . 30230 1 4 '2D 1H-1H NOESY' . . . 30230 1 5 '2D 1H-13C HSQC' . . . 30230 1 6 '2D 1H-13C HMBC' . . . 30230 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 H H 1 7.410 0.005 . . . . . A 1 GLY H1 . 30230 1 2 . 1 1 1 1 GLY HA2 H 1 3.495 0.010 . . . . . A 1 GLY HA2 . 30230 1 3 . 1 1 2 2 SER H H 1 9.320 0.010 . . . . . A 2 SER H . 30230 1 4 . 1 1 2 2 SER HA H 1 4.440 0.010 . . . . . A 2 SER HA . 30230 1 5 . 1 1 2 2 SER HB2 H 1 3.750 0.010 . . . . . A 2 SER HB2 . 30230 1 6 . 1 1 2 2 SER HB3 H 1 3.780 0.010 . . . . . A 2 SER HB3 . 30230 1 7 . 1 1 3 3 ASP H H 1 8.444 0.050 . . . . . A 3 ASP H . 30230 1 8 . 1 1 3 3 ASP HA H 1 4.820 0.010 . . . . . A 3 ASP HA . 30230 1 9 . 1 1 3 3 ASP HB2 H 1 2.620 0.010 . . . . . A 3 ASP HB2 . 30230 1 10 . 1 1 3 3 ASP HB3 H 1 2.550 0.010 . . . . . A 3 ASP HB3 . 30230 1 11 . 1 1 4 4 GLY H H 1 7.900 0.010 . . . . . A 4 GLY H . 30230 1 12 . 1 1 4 4 GLY HA2 H 1 3.410 0.010 . . . . . A 4 GLY HA2 . 30230 1 13 . 1 1 4 4 GLY HA3 H 1 4.110 0.010 . . . . . A 4 GLY HA3 . 30230 1 14 . 1 1 5 5 PRO HA H 1 4.180 0.010 . . . . . A 5 PRO HA . 30230 1 15 . 1 1 5 5 PRO HB2 H 1 1.730 0.010 . . . . . A 5 PRO HB2 . 30230 1 16 . 1 1 5 5 PRO HB3 H 1 1.990 0.010 . . . . . A 5 PRO HB3 . 30230 1 17 . 1 1 5 5 PRO HG2 H 1 1.720 0.010 . . . . . A 5 PRO HG2 . 30230 1 18 . 1 1 5 5 PRO HG3 H 1 1.780 0.010 . . . . . A 5 PRO HG3 . 30230 1 19 . 1 1 5 5 PRO HD2 H 1 3.380 0.010 . . . . . A 5 PRO HD2 . 30230 1 20 . 1 1 5 5 PRO HD3 H 1 3.140 0.010 . . . . . A 5 PRO HD3 . 30230 1 21 . 1 1 6 6 ILE H H 1 7.970 0.010 . . . . . A 6 ILE H . 30230 1 22 . 1 1 6 6 ILE HA H 1 4.100 0.010 . . . . . A 6 ILE HA . 30230 1 23 . 1 1 6 6 ILE HB H 1 0.690 0.010 . . . . . A 6 ILE HB . 30230 1 24 . 1 1 6 6 ILE HG12 H 1 1.000 0.010 . . . . . A 6 ILE HG12 . 30230 1 25 . 1 1 6 6 ILE HG13 H 1 0.670 0.010 . . . . . A 6 ILE HG13 . 30230 1 26 . 1 1 6 6 ILE HG21 H 1 0.690 0.010 . . . . . A 6 ILE HG21 . 30230 1 27 . 1 1 6 6 ILE HG22 H 1 0.690 0.010 . . . . . A 6 ILE HG22 . 30230 1 28 . 1 1 6 6 ILE HG23 H 1 0.690 0.010 . . . . . A 6 ILE HG23 . 30230 1 29 . 1 1 6 6 ILE HD11 H 1 0.370 0.010 . . . . . A 6 ILE HD11 . 30230 1 30 . 1 1 6 6 ILE HD12 H 1 0.370 0.010 . . . . . A 6 ILE HD12 . 30230 1 31 . 1 1 6 6 ILE HD13 H 1 0.370 0.010 . . . . . A 6 ILE HD13 . 30230 1 32 . 1 1 7 7 ILE H H 1 8.328 0.010 . . . . . A 7 ILE H . 30230 1 33 . 1 1 7 7 ILE HA H 1 3.520 0.010 . . . . . A 7 ILE HA . 30230 1 34 . 1 1 7 7 ILE HB H 1 1.380 0.010 . . . . . A 7 ILE HB . 30230 1 35 . 1 1 7 7 ILE HG12 H 1 0.720 0.010 . . . . . A 7 ILE HG12 . 30230 1 36 . 1 1 7 7 ILE HG13 H 1 1.260 0.010 . . . . . A 7 ILE HG13 . 30230 1 37 . 1 1 7 7 ILE HG21 H 1 0.530 0.010 . . . . . A 7 ILE HG21 . 30230 1 38 . 1 1 7 7 ILE HG22 H 1 0.530 0.010 . . . . . A 7 ILE HG22 . 30230 1 39 . 1 1 7 7 ILE HG23 H 1 0.530 0.010 . . . . . A 7 ILE HG23 . 30230 1 40 . 1 1 7 7 ILE HD11 H 1 0.520 0.010 . . . . . A 7 ILE HD11 . 30230 1 41 . 1 1 7 7 ILE HD12 H 1 0.520 0.010 . . . . . A 7 ILE HD12 . 30230 1 42 . 1 1 7 7 ILE HD13 H 1 0.520 0.010 . . . . . A 7 ILE HD13 . 30230 1 43 . 1 1 8 8 GLU H H 1 7.820 0.010 . . . . . A 8 GLU H . 30230 1 44 . 1 1 8 8 GLU HA H 1 3.730 0.005 . . . . . A 8 GLU HA . 30230 1 45 . 1 1 8 8 GLU HB2 H 1 1.490 0.010 . . . . . A 8 GLU HB2 . 30230 1 46 . 1 1 8 8 GLU HB3 H 1 1.130 0.010 . . . . . A 8 GLU HB3 . 30230 1 47 . 1 1 8 8 GLU HG2 H 1 1.800 0.005 . . . . . A 8 GLU HG2 . 30230 1 48 . 1 1 8 8 GLU HG3 H 1 1.580 0.005 . . . . . A 8 GLU HG3 . 30230 1 49 . 1 1 9 9 PHE H H 1 7.690 0.010 . . . . . A 9 PHE H . 30230 1 50 . 1 1 9 9 PHE HA H 1 4.095 0.010 . . . . . A 9 PHE HA . 30230 1 51 . 1 1 9 9 PHE HB2 H 1 2.710 0.010 . . . . . A 9 PHE HB2 . 30230 1 52 . 1 1 9 9 PHE HB3 H 1 2.850 0.010 . . . . . A 9 PHE HB3 . 30230 1 53 . 1 1 9 9 PHE HD1 H 1 6.930 0.010 . . . . . A 9 PHE HD1 . 30230 1 54 . 1 1 9 9 PHE HD2 H 1 6.930 0.010 . . . . . A 9 PHE HD2 . 30230 1 55 . 1 1 9 9 PHE HE1 H 1 7.100 0.010 . . . . . A 9 PHE HE1 . 30230 1 56 . 1 1 9 9 PHE HE2 H 1 7.100 0.010 . . . . . A 9 PHE HE2 . 30230 1 57 . 1 1 9 9 PHE HZ H 1 7.050 0.010 . . . . . A 9 PHE HZ . 30230 1 58 . 1 1 10 10 PHE HA H 1 4.150 0.010 . . . . . A 10 PHE HA . 30230 1 59 . 1 1 10 10 PHE HB2 H 1 2.790 0.010 . . . . . A 10 PHE HB2 . 30230 1 60 . 1 1 10 10 PHE HB3 H 1 2.520 0.010 . . . . . A 10 PHE HB3 . 30230 1 61 . 1 1 10 10 PHE HD1 H 1 6.780 0.010 . . . . . A 10 PHE HD1 . 30230 1 62 . 1 1 10 10 PHE HD2 H 1 6.780 0.010 . . . . . A 10 PHE HD2 . 30230 1 63 . 1 1 10 10 PHE HE1 H 1 6.990 0.010 . . . . . A 10 PHE HE1 . 30230 1 64 . 1 1 10 10 PHE HE2 H 1 6.990 0.010 . . . . . A 10 PHE HE2 . 30230 1 65 . 1 1 10 10 PHE HZ H 1 6.950 0.010 . . . . . A 10 PHE HZ . 30230 1 66 . 1 1 12 12 PRO HA H 1 4.015 0.010 . . . . . A 12 PRO HA . 30230 1 67 . 1 1 12 12 PRO HB2 H 1 2.000 0.010 . . . . . A 12 PRO HB2 . 30230 1 68 . 1 1 12 12 PRO HB3 H 1 1.680 0.010 . . . . . A 12 PRO HB3 . 30230 1 69 . 1 1 12 12 PRO HD2 H 1 3.390 0.010 . . . . . A 12 PRO HD2 . 30230 1 70 . 1 1 12 12 PRO HD3 H 1 3.160 0.010 . . . . . A 12 PRO HD3 . 30230 1 71 . 1 1 15 15 VAL HA H 1 3.740 0.010 . . . . . A 15 VAL HA . 30230 1 72 . 1 1 15 15 VAL HB H 1 1.810 0.010 . . . . . A 15 VAL HB . 30230 1 73 . 1 1 15 15 VAL HG11 H 1 0.650 0.010 . . . . . A 15 VAL HG11 . 30230 1 74 . 1 1 15 15 VAL HG12 H 1 0.650 0.010 . . . . . A 15 VAL HG12 . 30230 1 75 . 1 1 15 15 VAL HG13 H 1 0.650 0.010 . . . . . A 15 VAL HG13 . 30230 1 76 . 1 1 15 15 VAL HG21 H 1 0.650 0.010 . . . . . A 15 VAL HG21 . 30230 1 77 . 1 1 15 15 VAL HG22 H 1 0.650 0.010 . . . . . A 15 VAL HG22 . 30230 1 78 . 1 1 15 15 VAL HG23 H 1 0.650 0.010 . . . . . A 15 VAL HG23 . 30230 1 79 . 1 1 16 16 MET H H 1 8.060 0.010 . . . . . A 16 MET H . 30230 1 80 . 1 1 16 16 MET HA H 1 5.390 0.010 . . . . . A 16 MET HA . 30230 1 81 . 1 1 16 16 MET HB2 H 1 2.090 0.010 . . . . . A 16 MET HB2 . 30230 1 82 . 1 1 16 16 MET HB3 H 1 1.530 0.010 . . . . . A 16 MET HB3 . 30230 1 83 . 1 1 16 16 MET HG2 H 1 2.160 0.010 . . . . . A 16 MET HG2 . 30230 1 84 . 1 1 16 16 MET HG3 H 1 2.220 0.010 . . . . . A 16 MET HG3 . 30230 1 85 . 1 1 16 16 MET HE1 H 1 1.790 0.000 . . . . . A 16 MET HE1 . 30230 1 86 . 1 1 16 16 MET HE2 H 1 1.790 0.000 . . . . . A 16 MET HE2 . 30230 1 87 . 1 1 16 16 MET HE3 H 1 1.790 0.000 . . . . . A 16 MET HE3 . 30230 1 88 . 1 1 17 17 HIS HA H 1 5.390 0.000 . . . . . A 17 HIS HA . 30230 1 89 . 1 1 17 17 HIS HB2 H 1 2.510 0.010 . . . . . A 17 HIS HB2 . 30230 1 90 . 1 1 17 17 HIS HB3 H 1 3.000 0.010 . . . . . A 17 HIS HB3 . 30230 1 91 . 1 1 17 17 HIS HD2 H 1 6.360 0.000 . . . . . A 17 HIS HD2 . 30230 1 92 . 1 1 17 17 HIS HE1 H 1 8.340 0.010 . . . . . A 17 HIS HE1 . 30230 1 93 . 1 1 18 18 TYR H H 1 9.400 0.010 . . . . . A 18 TYR H . 30230 1 94 . 1 1 18 18 TYR HA H 1 4.645 0.010 . . . . . A 18 TYR HA . 30230 1 95 . 1 1 18 18 TYR HB2 H 1 2.930 0.000 . . . . . A 18 TYR HB2 . 30230 1 96 . 1 1 18 18 TYR HB3 H 1 2.890 0.000 . . . . . A 18 TYR HB3 . 30230 1 97 . 1 1 18 18 TYR HD1 H 1 6.700 0.000 . . . . . A 18 TYR HD1 . 30230 1 98 . 1 1 18 18 TYR HD2 H 1 6.700 0.000 . . . . . A 18 TYR HD2 . 30230 1 99 . 1 1 18 18 TYR HE1 H 1 6.580 0.000 . . . . . A 18 TYR HE1 . 30230 1 100 . 1 1 18 18 TYR HE2 H 1 6.580 0.000 . . . . . A 18 TYR HE2 . 30230 1 101 . 1 1 19 19 GLY H H 1 8.030 0.010 . . . . . A 19 GLY H . 30230 1 102 . 1 1 19 19 GLY HA2 H 1 3.730 0.010 . . . . . A 19 GLY HA2 . 30230 1 103 . 1 1 19 19 GLY HA3 H 1 3.670 0.010 . . . . . A 19 GLY HA3 . 30230 1 stop_ save_