################################### # 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 30306 _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 '2D DQF-COSY' . . . 30306 1 2 '2D 1H-1H TOCSY' . . . 30306 1 3 '2D 1H-1H NOESY' . . . 30306 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 PHE HA H 1 4.290 0.001 . 1 . . . A 1 PHE HA . 30306 1 2 . 1 1 1 1 PHE HB2 H 1 3.306 0.006 . 2 . . . A 1 PHE HB2 . 30306 1 3 . 1 1 1 1 PHE HB3 H 1 3.246 0.002 . 2 . . . A 1 PHE HB3 . 30306 1 4 . 1 1 1 1 PHE HD1 H 1 7.298 0.004 . 1 . . . A 1 PHE HD1 . 30306 1 5 . 1 1 1 1 PHE HD2 H 1 7.298 0.004 . 1 . . . A 1 PHE HD2 . 30306 1 6 . 1 1 1 1 PHE HE1 H 1 7.392 0.010 . 1 . . . A 1 PHE HE1 . 30306 1 7 . 1 1 1 1 PHE HE2 H 1 7.392 0.010 . 1 . . . A 1 PHE HE2 . 30306 1 8 . 1 1 1 1 PHE HZ H 1 7.419 0.000 . 1 . . . A 1 PHE HZ . 30306 1 9 . 1 1 2 2 GLY H H 1 8.559 0.000 . 1 . . . A 2 GLY H . 30306 1 10 . 1 1 2 2 GLY HA2 H 1 3.968 0.008 . 1 . . . A 2 GLY HA2 . 30306 1 11 . 1 1 3 3 VAL H H 1 8.207 0.003 . 1 . . . A 3 VAL H . 30306 1 12 . 1 1 3 3 VAL HA H 1 4.101 0.005 . 1 . . . A 3 VAL HA . 30306 1 13 . 1 1 3 3 VAL HB H 1 2.053 0.002 . 1 . . . A 3 VAL HB . 30306 1 14 . 1 1 3 3 VAL HG11 H 1 0.922 0.006 . 1 . . . A 3 VAL HG11 . 30306 1 15 . 1 1 3 3 VAL HG12 H 1 0.922 0.006 . 1 . . . A 3 VAL HG12 . 30306 1 16 . 1 1 3 3 VAL HG13 H 1 0.922 0.006 . 1 . . . A 3 VAL HG13 . 30306 1 17 . 1 1 4 4 LYS H H 1 8.489 0.002 . 1 . . . A 4 LYS H . 30306 1 18 . 1 1 4 4 LYS HA H 1 4.305 0.001 . 1 . . . A 4 LYS HA . 30306 1 19 . 1 1 4 4 LYS HB2 H 1 1.798 0.000 . 2 . . . A 4 LYS HB2 . 30306 1 20 . 1 1 4 4 LYS HB3 H 1 1.754 0.007 . 2 . . . A 4 LYS HB3 . 30306 1 21 . 1 1 4 4 LYS HG2 H 1 1.374 0.002 . 2 . . . A 4 LYS HG2 . 30306 1 22 . 1 1 4 4 LYS HG3 H 1 1.434 0.000 . 2 . . . A 4 LYS HG3 . 30306 1 23 . 1 1 4 4 LYS HD2 H 1 1.659 0.007 . 1 . . . A 4 LYS HD2 . 30306 1 24 . 1 1 4 4 LYS HE2 H 1 2.958 0.007 . 2 . . . A 4 LYS HE2 . 30306 1 25 . 1 1 5 5 ASP H H 1 8.361 0.006 . 1 . . . A 5 ASP H . 30306 1 26 . 1 1 5 5 ASP HA H 1 4.635 0.003 . 1 . . . A 5 ASP HA . 30306 1 27 . 1 1 5 5 ASP HB2 H 1 2.803 0.000 . 1 . . . A 5 ASP HB2 . 30306 1 28 . 1 1 6 6 GLY H H 1 8.309 0.011 . 1 . . . A 6 GLY H . 30306 1 29 . 1 1 6 6 GLY HA2 H 1 3.968 0.013 . 2 . . . A 6 GLY HA2 . 30306 1 30 . 1 1 6 6 GLY HA3 H 1 3.848 0.010 . 2 . . . A 6 GLY HA3 . 30306 1 31 . 1 1 7 7 LYS H H 1 8.221 0.003 . 1 . . . A 7 LYS H . 30306 1 32 . 1 1 7 7 LYS HA H 1 4.269 0.004 . 1 . . . A 7 LYS HA . 30306 1 33 . 1 1 7 7 LYS HB2 H 1 1.790 0.002 . 2 . . . A 7 LYS HB2 . 30306 1 34 . 1 1 7 7 LYS HB3 H 1 1.737 0.002 . 2 . . . A 7 LYS HB3 . 30306 1 35 . 1 1 7 7 LYS HG2 H 1 1.432 0.002 . 2 . . . A 7 LYS HG2 . 30306 1 36 . 1 1 7 7 LYS HD2 H 1 1.662 0.005 . 2 . . . A 7 LYS HD2 . 30306 1 37 . 1 1 7 7 LYS HE2 H 1 2.993 0.000 . 1 . . . A 7 LYS HE2 . 30306 1 38 . 1 1 7 7 LYS HZ1 H 1 7.503 0.000 . 1 . . . A 7 LYS HZ1 . 30306 1 39 . 1 1 7 7 LYS HZ2 H 1 7.503 0.000 . 1 . . . A 7 LYS HZ2 . 30306 1 40 . 1 1 7 7 LYS HZ3 H 1 7.503 0.000 . 1 . . . A 7 LYS HZ3 . 30306 1 41 . 1 1 8 8 CYS H H 1 8.723 0.002 . 1 . . . A 8 CYS H . 30306 1 42 . 1 1 8 8 CYS HA H 1 5.028 0.004 . 1 . . . A 8 CYS HA . 30306 1 43 . 1 1 8 8 CYS HB2 H 1 2.756 0.008 . 2 . . . A 8 CYS HB2 . 30306 1 44 . 1 1 8 8 CYS HB3 H 1 2.533 0.007 . 2 . . . A 8 CYS HB3 . 30306 1 45 . 1 1 9 9 PRO HA H 1 4.470 0.005 . 1 . . . A 9 PRO HA . 30306 1 46 . 1 1 9 9 PRO HB2 H 1 2.372 0.009 . 2 . . . A 9 PRO HB2 . 30306 1 47 . 1 1 9 9 PRO HB3 H 1 2.010 0.005 . 2 . . . A 9 PRO HB3 . 30306 1 48 . 1 1 9 9 PRO HG2 H 1 1.902 0.007 . 2 . . . A 9 PRO HG2 . 30306 1 49 . 1 1 9 9 PRO HG3 H 1 1.739 0.003 . 2 . . . A 9 PRO HG3 . 30306 1 50 . 1 1 9 9 PRO HD2 H 1 4.003 0.005 . 2 . . . A 9 PRO HD2 . 30306 1 51 . 1 1 9 9 PRO HD3 H 1 3.248 0.005 . 2 . . . A 9 PRO HD3 . 30306 1 52 . 1 1 10 10 SER H H 1 8.813 0.003 . 1 . . . A 10 SER H . 30306 1 53 . 1 1 10 10 SER HA H 1 4.191 0.004 . 1 . . . A 10 SER HA . 30306 1 54 . 1 1 10 10 SER HB2 H 1 3.861 0.000 . 2 . . . A 10 SER HB2 . 30306 1 55 . 1 1 11 11 GLY H H 1 8.320 0.002 . 1 . . . A 11 GLY H . 30306 1 56 . 1 1 11 11 GLY HA2 H 1 4.194 0.003 . 1 . . . A 11 GLY HA2 . 30306 1 57 . 1 1 11 11 GLY HA3 H 1 3.705 0.011 . 1 . . . A 11 GLY HA3 . 30306 1 58 . 1 1 12 12 ARG H H 1 8.048 0.003 . 1 . . . A 12 ARG H . 30306 1 59 . 1 1 12 12 ARG HA H 1 5.069 0.005 . 1 . . . A 12 ARG HA . 30306 1 60 . 1 1 12 12 ARG HB2 H 1 1.712 0.006 . 1 . . . A 12 ARG HB2 . 30306 1 61 . 1 1 12 12 ARG HG2 H 1 1.445 0.005 . 2 . . . A 12 ARG HG2 . 30306 1 62 . 1 1 12 12 ARG HG3 H 1 1.225 0.004 . 2 . . . A 12 ARG HG3 . 30306 1 63 . 1 1 12 12 ARG HD2 H 1 2.816 0.004 . 2 . . . A 12 ARG HD2 . 30306 1 64 . 1 1 12 12 ARG HD3 H 1 2.749 0.006 . 2 . . . A 12 ARG HD3 . 30306 1 65 . 1 1 12 12 ARG HE H 1 7.163 0.002 . 1 . . . A 12 ARG HE . 30306 1 66 . 1 1 13 13 VAL H H 1 9.100 0.003 . 1 . . . A 13 VAL H . 30306 1 67 . 1 1 13 13 VAL HA H 1 4.463 0.001 . 1 . . . A 13 VAL HA . 30306 1 68 . 1 1 13 13 VAL HB H 1 2.008 0.004 . 1 . . . A 13 VAL HB . 30306 1 69 . 1 1 13 13 VAL HG11 H 1 0.824 0.002 . 1 . . . A 13 VAL HG11 . 30306 1 70 . 1 1 13 13 VAL HG12 H 1 0.824 0.002 . 1 . . . A 13 VAL HG12 . 30306 1 71 . 1 1 13 13 VAL HG13 H 1 0.824 0.002 . 1 . . . A 13 VAL HG13 . 30306 1 72 . 1 1 14 14 ARG H H 1 8.517 0.002 . 1 . . . A 14 ARG H . 30306 1 73 . 1 1 14 14 ARG HA H 1 4.597 0.002 . 1 . . . A 14 ARG HA . 30306 1 74 . 1 1 14 14 ARG HB2 H 1 1.764 0.003 . 2 . . . A 14 ARG HB2 . 30306 1 75 . 1 1 14 14 ARG HG2 H 1 1.315 0.003 . 1 . . . A 14 ARG HG2 . 30306 1 76 . 1 1 14 14 ARG HG3 H 1 1.498 0.005 . 2 . . . A 14 ARG HG3 . 30306 1 77 . 1 1 14 14 ARG HD2 H 1 2.938 0.005 . 1 . . . A 14 ARG HD2 . 30306 1 78 . 1 1 14 14 ARG HE H 1 7.120 0.015 . 1 . . . A 14 ARG HE . 30306 1 79 . 1 1 15 15 ARG H H 1 9.315 0.001 . 1 . . . A 15 ARG H . 30306 1 80 . 1 1 15 15 ARG HA H 1 4.508 0.004 . 1 . . . A 15 ARG HA . 30306 1 81 . 1 1 15 15 ARG HB2 H 1 1.720 0.005 . 2 . . . A 15 ARG HB2 . 30306 1 82 . 1 1 15 15 ARG HB3 H 1 1.595 0.014 . 2 . . . A 15 ARG HB3 . 30306 1 83 . 1 1 15 15 ARG HG2 H 1 1.445 0.007 . 1 . . . A 15 ARG HG2 . 30306 1 84 . 1 1 15 15 ARG HG3 H 1 1.500 0.007 . 1 . . . A 15 ARG HG3 . 30306 1 85 . 1 1 15 15 ARG HD2 H 1 3.144 0.007 . 2 . . . A 15 ARG HD2 . 30306 1 86 . 1 1 15 15 ARG HD3 H 1 3.066 0.010 . 2 . . . A 15 ARG HD3 . 30306 1 87 . 1 1 15 15 ARG HE H 1 7.164 0.002 . 1 . . . A 15 ARG HE . 30306 1 88 . 1 1 16 16 LEU H H 1 9.439 0.002 . 1 . . . A 16 LEU H . 30306 1 89 . 1 1 16 16 LEU HA H 1 3.925 0.005 . 1 . . . A 16 LEU HA . 30306 1 90 . 1 1 16 16 LEU HB2 H 1 1.915 0.006 . 2 . . . A 16 LEU HB2 . 30306 1 91 . 1 1 16 16 LEU HB3 H 1 1.622 0.006 . 2 . . . A 16 LEU HB3 . 30306 1 92 . 1 1 16 16 LEU HG H 1 1.535 0.008 . 1 . . . A 16 LEU HG . 30306 1 93 . 1 1 16 16 LEU HD11 H 1 0.916 0.005 . 2 . . . A 16 LEU HD11 . 30306 1 94 . 1 1 16 16 LEU HD12 H 1 0.916 0.005 . 2 . . . A 16 LEU HD12 . 30306 1 95 . 1 1 16 16 LEU HD13 H 1 0.916 0.005 . 2 . . . A 16 LEU HD13 . 30306 1 96 . 1 1 16 16 LEU HD21 H 1 0.875 0.003 . 2 . . . A 16 LEU HD21 . 30306 1 97 . 1 1 16 16 LEU HD22 H 1 0.875 0.003 . 2 . . . A 16 LEU HD22 . 30306 1 98 . 1 1 16 16 LEU HD23 H 1 0.875 0.003 . 2 . . . A 16 LEU HD23 . 30306 1 99 . 1 1 17 17 GLY H H 1 8.432 0.002 . 1 . . . A 17 GLY H . 30306 1 100 . 1 1 17 17 GLY HA2 H 1 4.231 0.005 . 1 . . . A 17 GLY HA2 . 30306 1 101 . 1 1 17 17 GLY HA3 H 1 3.600 0.005 . 1 . . . A 17 GLY HA3 . 30306 1 102 . 1 1 18 18 ILE H H 1 7.775 0.003 . 1 . . . A 18 ILE H . 30306 1 103 . 1 1 18 18 ILE HA H 1 4.539 0.003 . 1 . . . A 18 ILE HA . 30306 1 104 . 1 1 18 18 ILE HB H 1 1.870 0.005 . 1 . . . A 18 ILE HB . 30306 1 105 . 1 1 18 18 ILE HG12 H 1 1.453 0.003 . 1 . . . A 18 ILE HG12 . 30306 1 106 . 1 1 18 18 ILE HG21 H 1 1.140 0.005 . 1 . . . A 18 ILE HG21 . 30306 1 107 . 1 1 18 18 ILE HG22 H 1 1.140 0.005 . 1 . . . A 18 ILE HG22 . 30306 1 108 . 1 1 18 18 ILE HG23 H 1 1.140 0.005 . 1 . . . A 18 ILE HG23 . 30306 1 109 . 1 1 18 18 ILE HD11 H 1 0.900 0.003 . 1 . . . A 18 ILE HD11 . 30306 1 110 . 1 1 18 18 ILE HD12 H 1 0.900 0.003 . 1 . . . A 18 ILE HD12 . 30306 1 111 . 1 1 18 18 ILE HD13 H 1 0.900 0.003 . 1 . . . A 18 ILE HD13 . 30306 1 112 . 1 1 19 19 CYS H H 1 8.852 0.001 . 1 . . . A 19 CYS H . 30306 1 113 . 1 1 19 19 CYS HA H 1 5.008 0.008 . 1 . . . A 19 CYS HA . 30306 1 114 . 1 1 19 19 CYS HB2 H 1 3.056 0.005 . 2 . . . A 19 CYS HB2 . 30306 1 115 . 1 1 19 19 CYS HB3 H 1 2.523 0.009 . 2 . . . A 19 CYS HB3 . 30306 1 116 . 1 1 20 20 VAL H H 1 9.448 0.004 . 1 . . . A 20 VAL H . 30306 1 117 . 1 1 20 20 VAL HA H 1 4.863 0.000 . 1 . . . A 20 VAL HA . 30306 1 118 . 1 1 20 20 VAL HB H 1 2.311 0.003 . 1 . . . A 20 VAL HB . 30306 1 119 . 1 1 20 20 VAL HG11 H 1 1.001 0.002 . 2 . . . A 20 VAL HG11 . 30306 1 120 . 1 1 20 20 VAL HG12 H 1 1.001 0.002 . 2 . . . A 20 VAL HG12 . 30306 1 121 . 1 1 20 20 VAL HG13 H 1 1.001 0.002 . 2 . . . A 20 VAL HG13 . 30306 1 122 . 1 1 20 20 VAL HG21 H 1 0.895 0.003 . 2 . . . A 20 VAL HG21 . 30306 1 123 . 1 1 20 20 VAL HG22 H 1 0.895 0.003 . 2 . . . A 20 VAL HG22 . 30306 1 124 . 1 1 20 20 VAL HG23 H 1 0.895 0.003 . 2 . . . A 20 VAL HG23 . 30306 1 125 . 1 1 21 21 PRO HA H 1 4.464 0.005 . 1 . . . A 21 PRO HA . 30306 1 126 . 1 1 21 21 PRO HB2 H 1 2.362 0.008 . 2 . . . A 21 PRO HB2 . 30306 1 127 . 1 1 21 21 PRO HB3 H 1 2.163 0.004 . 2 . . . A 21 PRO HB3 . 30306 1 128 . 1 1 21 21 PRO HG2 H 1 1.866 0.003 . 1 . . . A 21 PRO HG2 . 30306 1 129 . 1 1 21 21 PRO HD2 H 1 3.810 0.002 . 2 . . . A 21 PRO HD2 . 30306 1 130 . 1 1 21 21 PRO HD3 H 1 3.663 0.004 . 2 . . . A 21 PRO HD3 . 30306 1 131 . 1 1 22 22 ASP H H 1 8.336 0.004 . 1 . . . A 22 ASP H . 30306 1 132 . 1 1 22 22 ASP HA H 1 4.493 0.001 . 1 . . . A 22 ASP HA . 30306 1 133 . 1 1 22 22 ASP HB2 H 1 2.718 0.005 . 1 . . . A 22 ASP HB2 . 30306 1 134 . 1 1 23 23 ASP H H 1 8.277 0.002 . 1 . . . A 23 ASP H . 30306 1 135 . 1 1 23 23 ASP HA H 1 4.633 0.004 . 1 . . . A 23 ASP HA . 30306 1 136 . 1 1 23 23 ASP HB2 H 1 2.830 0.008 . 1 . . . A 23 ASP HB2 . 30306 1 137 . 1 1 24 24 ASP H H 1 8.114 0.002 . 1 . . . A 24 ASP H . 30306 1 138 . 1 1 24 24 ASP HA H 1 4.700 0.000 . 1 . . . A 24 ASP HA . 30306 1 139 . 1 1 24 24 ASP HB2 H 1 2.819 0.002 . 2 . . . A 24 ASP HB2 . 30306 1 140 . 1 1 24 24 ASP HB3 H 1 2.705 0.003 . 2 . . . A 24 ASP HB3 . 30306 1 141 . 1 1 25 25 TYR H H 1 7.839 0.002 . 1 . . . A 25 TYR H . 30306 1 142 . 1 1 25 25 TYR HA H 1 4.466 0.004 . 1 . . . A 25 TYR HA . 30306 1 143 . 1 1 25 25 TYR HB2 H 1 3.081 0.006 . 2 . . . A 25 TYR HB2 . 30306 1 144 . 1 1 25 25 TYR HB3 H 1 2.934 0.005 . 2 . . . A 25 TYR HB3 . 30306 1 145 . 1 1 25 25 TYR HD1 H 1 7.077 0.002 . 1 . . . A 25 TYR HD1 . 30306 1 146 . 1 1 25 25 TYR HD2 H 1 7.077 0.002 . 1 . . . A 25 TYR HD2 . 30306 1 147 . 1 1 25 25 TYR HE1 H 1 6.832 0.000 . 1 . . . A 25 TYR HE1 . 30306 1 148 . 1 1 25 25 TYR HE2 H 1 6.832 0.000 . 1 . . . A 25 TYR HE2 . 30306 1 stop_ save_