################################### # 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 30453 _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 1H-1H NOESY' . . . 30453 1 2 '2D 1H-1H TOCSY' . . . 30453 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.Ambiguity_set_ID _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 2 2 ALA H H 1 8.683 0.02 . 1 . . . . A 2 ALA H . 30453 1 2 . 1 1 2 2 ALA HA H 1 4.194 0.01 . 1 . . . . A 2 ALA HA . 30453 1 3 . 1 1 2 2 ALA HB1 H 1 1.480 0.01 . 1 . . . . A 2 ALA HB1 . 30453 1 4 . 1 1 2 2 ALA HB2 H 1 1.480 0.01 . 1 . . . . A 2 ALA HB2 . 30453 1 5 . 1 1 2 2 ALA HB3 H 1 1.480 0.01 . 1 . . . . A 2 ALA HB3 . 30453 1 6 . 1 1 3 3 TYR H H 1 9.111 0.02 . 1 . . . . A 3 TYR H . 30453 1 7 . 1 1 3 3 TYR HA H 1 4.062 0.01 . 1 . . . . A 3 TYR HA . 30453 1 8 . 1 1 3 3 TYR HB2 H 1 3.096 0.01 . . . . . . A 3 TYR HB2 . 30453 1 9 . 1 1 3 3 TYR HB3 H 1 3.096 0.01 . . . . . . A 3 TYR HB3 . 30453 1 10 . 1 1 3 3 TYR HD1 H 1 7.086 0.01 . . . . . . A 3 TYR HD1 . 30453 1 11 . 1 1 3 3 TYR HD2 H 1 7.086 0.01 . . . . . . A 3 TYR HD2 . 30453 1 12 . 1 1 3 3 TYR HE1 H 1 6.817 0.01 . . . . . . A 3 TYR HE1 . 30453 1 13 . 1 1 3 3 TYR HE2 H 1 6.817 0.01 . . . . . . A 3 TYR HE2 . 30453 1 14 . 1 1 4 4 ALA H H 1 8.546 0.02 . 1 . . . . A 4 ALA H . 30453 1 15 . 1 1 4 4 ALA HA H 1 4.124 0.01 . 1 . . . . A 4 ALA HA . 30453 1 16 . 1 1 4 4 ALA HB1 H 1 1.539 0.01 . 1 . . . . A 4 ALA HB1 . 30453 1 17 . 1 1 4 4 ALA HB2 H 1 1.539 0.01 . 1 . . . . A 4 ALA HB2 . 30453 1 18 . 1 1 4 4 ALA HB3 H 1 1.539 0.01 . 1 . . . . A 4 ALA HB3 . 30453 1 19 . 1 1 5 5 GLN H H 1 8.101 0.02 . 1 . . . . A 5 GLN H . 30453 1 20 . 1 1 5 5 GLN HA H 1 4.090 0.01 . 1 . . . . A 5 GLN HA . 30453 1 21 . 1 1 5 5 GLN HB2 H 1 2.167 0.01 . . . . . . A 5 GLN HB2 . 30453 1 22 . 1 1 5 5 GLN HB3 H 1 2.167 0.01 . . . . . . A 5 GLN HB3 . 30453 1 23 . 1 1 5 5 GLN HG2 H 1 2.389 0.01 . . . . . . A 5 GLN HG2 . 30453 1 24 . 1 1 5 5 GLN HG3 H 1 2.389 0.01 . . . . . . A 5 GLN HG3 . 30453 1 25 . 1 1 5 5 GLN HE21 H 1 7.112 0.01 . . . . . . A 5 GLN HE21 . 30453 1 26 . 1 1 5 5 GLN HE22 H 1 7.455 0.01 . . . . . . A 5 GLN HE22 . 30453 1 27 . 1 1 6 6 TRP H H 1 8.126 0.02 . 1 . . . . A 6 TRP H . 30453 1 28 . 1 1 6 6 TRP HA H 1 4.228 0.01 . 1 . . . . A 6 TRP HA . 30453 1 29 . 1 1 6 6 TRP HB2 H 1 3.163 0.01 . . . . . . A 6 TRP HB2 . 30453 1 30 . 1 1 6 6 TRP HB3 H 1 3.544 0.01 . . . . . . A 6 TRP HB3 . 30453 1 31 . 1 1 6 6 TRP HD1 H 1 7.096 0.01 . 1 . . . . A 6 TRP HD1 . 30453 1 32 . 1 1 6 6 TRP HE1 H 1 9.593 0.01 . 1 . . . . A 6 TRP HE1 . 30453 1 33 . 1 1 6 6 TRP HE3 H 1 6.952 0.01 . 1 . . . . A 6 TRP HE3 . 30453 1 34 . 1 1 6 6 TRP HZ2 H 1 7.197 0.01 . 1 . . . . A 6 TRP HZ2 . 30453 1 35 . 1 1 6 6 TRP HZ3 H 1 7.095 0.01 . 1 . . . . A 6 TRP HZ3 . 30453 1 36 . 1 1 6 6 TRP HH2 H 1 7.217 0.01 . 1 . . . . A 6 TRP HH2 . 30453 1 37 . 1 1 7 7 LEU H H 1 8.582 0.02 . 1 . . . . A 7 LEU H . 30453 1 38 . 1 1 7 7 LEU HA H 1 3.315 0.01 . 1 . . . . A 7 LEU HA . 30453 1 39 . 1 1 7 7 LEU HB2 H 1 1.814 0.01 . . . . . . A 7 LEU HB2 . 30453 1 40 . 1 1 7 7 LEU HB3 H 1 1.438 0.01 . . . . . . A 7 LEU HB3 . 30453 1 41 . 1 1 7 7 LEU HG H 1 1.603 0.01 . 1 . . . . A 7 LEU HG . 30453 1 42 . 1 1 7 7 LEU HD11 H 1 0.980 0.01 . . . . . . A 7 LEU HD11 . 30453 1 43 . 1 1 7 7 LEU HD12 H 1 0.980 0.01 . . . . . . A 7 LEU HD12 . 30453 1 44 . 1 1 7 7 LEU HD13 H 1 0.980 0.01 . . . . . . A 7 LEU HD13 . 30453 1 45 . 1 1 7 7 LEU HD21 H 1 0.901 0.01 . . . . . . A 7 LEU HD21 . 30453 1 46 . 1 1 7 7 LEU HD22 H 1 0.901 0.01 . . . . . . A 7 LEU HD22 . 30453 1 47 . 1 1 7 7 LEU HD23 H 1 0.901 0.01 . . . . . . A 7 LEU HD23 . 30453 1 48 . 1 1 8 8 ALA H H 1 8.189 0.02 . 1 . . . . A 8 ALA H . 30453 1 49 . 1 1 8 8 ALA HA H 1 4.070 0.01 . 1 . . . . A 8 ALA HA . 30453 1 50 . 1 1 8 8 ALA HB1 H 1 1.482 0.01 . 1 . . . . A 8 ALA HB1 . 30453 1 51 . 1 1 8 8 ALA HB2 H 1 1.482 0.01 . 1 . . . . A 8 ALA HB2 . 30453 1 52 . 1 1 8 8 ALA HB3 H 1 1.482 0.01 . 1 . . . . A 8 ALA HB3 . 30453 1 53 . 1 1 9 9 ASP H H 1 7.791 0.02 . 1 . . . . A 9 ASP H . 30453 1 54 . 1 1 9 9 ASP HA H 1 4.629 0.01 . 1 . . . . A 9 ASP HA . 30453 1 55 . 1 1 9 9 ASP HB2 H 1 2.986 0.01 . . . . . . A 9 ASP HB2 . 30453 1 56 . 1 1 9 9 ASP HB3 H 1 3.081 0.01 . . . . . . A 9 ASP HB3 . 30453 1 57 . 1 1 10 10 DAL H H 1 7.413 0.02 . 1 . . . . A 10 DAL H . 30453 1 58 . 1 1 10 10 DAL HA H 1 4.374 0.01 . 1 . . . . A 10 DAL HA . 30453 1 59 . 1 1 10 10 DAL HB1 H 1 1.268 0.01 . 1 . . . . A 10 DAL HB1 . 30453 1 60 . 1 1 10 10 DAL HB2 H 1 1.268 0.01 . 1 . . . . A 10 DAL HB2 . 30453 1 61 . 1 1 10 10 DAL HB3 H 1 1.268 0.01 . 1 . . . . A 10 DAL HB3 . 30453 1 62 . 1 1 11 11 GLY H H 1 8.311 0.02 . 1 . . . . A 11 GLY H . 30453 1 63 . 1 1 11 11 GLY HA2 H 1 0.752 0.01 . . . . . . A 11 GLY HA2 . 30453 1 64 . 1 1 11 11 GLY HA3 H 1 3.070 0.01 . . . . . . A 11 GLY HA3 . 30453 1 65 . 1 1 12 12 PRO HA H 1 4.617 0.01 . 1 . . . . A 12 PRO HA . 30453 1 66 . 1 1 12 12 PRO HB2 H 1 2.040 0.01 . . . . . . A 12 PRO HB2 . 30453 1 67 . 1 1 12 12 PRO HB3 H 1 2.541 0.01 . . . . . . A 12 PRO HB3 . 30453 1 68 . 1 1 12 12 PRO HG2 H 1 2.196 0.01 . . . . . . A 12 PRO HG2 . 30453 1 69 . 1 1 12 12 PRO HG3 H 1 2.189 0.01 . . . . . . A 12 PRO HG3 . 30453 1 70 . 1 1 12 12 PRO HD2 H 1 3.748 0.01 . . . . . . A 12 PRO HD2 . 30453 1 71 . 1 1 12 12 PRO HD3 H 1 3.452 0.01 . . . . . . A 12 PRO HD3 . 30453 1 72 . 1 1 13 13 ALA H H 1 7.350 0.02 . 1 . . . . A 13 ALA H . 30453 1 73 . 1 1 13 13 ALA HA H 1 4.228 0.01 . 1 . . . . A 13 ALA HA . 30453 1 74 . 1 1 13 13 ALA HB1 H 1 1.415 0.01 . 1 . . . . A 13 ALA HB1 . 30453 1 75 . 1 1 13 13 ALA HB2 H 1 1.415 0.01 . 1 . . . . A 13 ALA HB2 . 30453 1 76 . 1 1 13 13 ALA HB3 H 1 1.415 0.01 . 1 . . . . A 13 ALA HB3 . 30453 1 77 . 1 1 14 14 SER H H 1 8.092 0.02 . 1 . . . . A 14 SER H . 30453 1 78 . 1 1 14 14 SER HA H 1 4.165 0.01 . 1 . . . . A 14 SER HA . 30453 1 79 . 1 1 14 14 SER HB2 H 1 3.907 0.01 . . . . . . A 14 SER HB2 . 30453 1 80 . 1 1 14 14 SER HB3 H 1 3.569 0.01 . . . . . . A 14 SER HB3 . 30453 1 81 . 1 1 15 15 DAL H H 1 7.334 0.01 . 1 . . . . A 15 DAL H . 30453 1 82 . 1 1 15 15 DAL HA H 1 4.428 0.01 . 1 . . . . A 15 DAL HA . 30453 1 83 . 1 1 15 15 DAL HB1 H 1 1.502 0.01 . 1 . . . . A 15 DAL HB1 . 30453 1 84 . 1 1 15 15 DAL HB2 H 1 1.502 0.01 . 1 . . . . A 15 DAL HB2 . 30453 1 85 . 1 1 15 15 DAL HB3 H 1 1.502 0.01 . 1 . . . . A 15 DAL HB3 . 30453 1 86 . 1 1 17 17 PRO HA H 1 4.587 0.01 . 1 . . . . A 17 PRO HA . 30453 1 87 . 1 1 17 17 PRO HB2 H 1 1.748 0.01 . . . . . . A 17 PRO HB2 . 30453 1 88 . 1 1 17 17 PRO HB3 H 1 2.131 0.01 . . . . . . A 17 PRO HB3 . 30453 1 89 . 1 1 17 17 PRO HG2 H 1 1.992 0.01 . . . . . . A 17 PRO HG2 . 30453 1 90 . 1 1 17 17 PRO HG3 H 1 1.992 0.01 . . . . . . A 17 PRO HG3 . 30453 1 91 . 1 1 17 17 PRO HD2 H 1 3.692 0.01 . . . . . . A 17 PRO HD2 . 30453 1 92 . 1 1 17 17 PRO HD3 H 1 3.846 0.01 . . . . . . A 17 PRO HD3 . 30453 1 93 . 1 1 18 18 PRO HA H 1 2.559 0.01 . 1 . . . . A 18 PRO HA . 30453 1 94 . 1 1 18 18 PRO HB2 H 1 1.316 0.01 . . . . . . A 18 PRO HB2 . 30453 1 95 . 1 1 18 18 PRO HB3 H 1 0.444 0.01 . . . . . . A 18 PRO HB3 . 30453 1 96 . 1 1 18 18 PRO HG2 H 1 1.683 0.01 . . . . . . A 18 PRO HG2 . 30453 1 97 . 1 1 18 18 PRO HG3 H 1 1.733 0.01 . . . . . . A 18 PRO HG3 . 30453 1 98 . 1 1 18 18 PRO HD2 H 1 3.479 0.01 . . . . . . A 18 PRO HD2 . 30453 1 99 . 1 1 18 18 PRO HD3 H 1 3.479 0.01 . . . . . . A 18 PRO HD3 . 30453 1 100 . 1 1 19 19 PRO HA H 1 4.352 0.01 . 1 . . . . A 19 PRO HA . 30453 1 101 . 1 1 19 19 PRO HB2 H 1 2.249 0.01 . . . . . . A 19 PRO HB2 . 30453 1 102 . 1 1 19 19 PRO HB3 H 1 2.249 0.01 . . . . . . A 19 PRO HB3 . 30453 1 103 . 1 1 19 19 PRO HG2 H 1 1.839 0.01 . . . . . . A 19 PRO HG2 . 30453 1 104 . 1 1 19 19 PRO HG3 H 1 1.839 0.01 . . . . . . A 19 PRO HG3 . 30453 1 105 . 1 1 19 19 PRO HD2 H 1 2.915 0.01 . . . . . . A 19 PRO HD2 . 30453 1 106 . 1 1 19 19 PRO HD3 H 1 3.171 0.01 . . . . . . A 19 PRO HD3 . 30453 1 107 . 1 1 20 20 SER HA H 1 4.287 0.01 . 1 . . . . A 20 SER HA . 30453 1 108 . 1 1 20 20 SER HB2 H 1 3.820 0.01 . . . . . . A 20 SER HB2 . 30453 1 109 . 1 1 20 20 SER HB3 H 1 3.820 0.01 . . . . . . A 20 SER HB3 . 30453 1 110 . 1 1 21 21 NH2 HN1 H 1 8.381 0.02 . 1 . . . . A 21 NH2 HN2 . 30453 1 stop_ save_