################################### # 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 11524 _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 1H-1H NOESY' 1 $sample_1 isotropic 11524 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 11524 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 11524 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 HA2 H 1 3.875 0.002 . 1 . . . A 1 GLY HA2 . 11524 1 2 . 1 1 1 1 GLY HA3 H 1 3.875 0.002 . 1 . . . A 1 GLY HA3 . 11524 1 3 . 1 1 2 2 VAL H H 1 8.563 0.001 . 1 . . . A 2 VAL H . 11524 1 4 . 1 1 2 2 VAL HA H 1 4.189 0.004 . 1 . . . A 2 VAL HA . 11524 1 5 . 1 1 2 2 VAL HB H 1 2.035 0.002 . 1 . . . A 2 VAL HB . 11524 1 6 . 1 1 2 2 VAL HG11 H 1 0.923 0.006 . 1 . . . A 2 VAL HG11 . 11524 1 7 . 1 1 2 2 VAL HG12 H 1 0.923 0.006 . 1 . . . A 2 VAL HG12 . 11524 1 8 . 1 1 2 2 VAL HG13 H 1 0.923 0.006 . 1 . . . A 2 VAL HG13 . 11524 1 9 . 1 1 2 2 VAL HG21 H 1 0.923 0.006 . 1 . . . A 2 VAL HG21 . 11524 1 10 . 1 1 2 2 VAL HG22 H 1 0.923 0.006 . 1 . . . A 2 VAL HG22 . 11524 1 11 . 1 1 2 2 VAL HG23 H 1 0.923 0.006 . 1 . . . A 2 VAL HG23 . 11524 1 12 . 1 1 3 3 VAL H H 1 8.521 0.002 . 1 . . . A 3 VAL H . 11524 1 13 . 1 1 3 3 VAL HA H 1 4.096 0.001 . 1 . . . A 3 VAL HA . 11524 1 14 . 1 1 3 3 VAL HB H 1 2.002 0 . 1 . . . A 3 VAL HB . 11524 1 15 . 1 1 3 3 VAL HG11 H 1 0.894 0.002 . 2 . . . A 3 VAL HG11 . 11524 1 16 . 1 1 3 3 VAL HG12 H 1 0.894 0.002 . 2 . . . A 3 VAL HG12 . 11524 1 17 . 1 1 3 3 VAL HG13 H 1 0.894 0.002 . 2 . . . A 3 VAL HG13 . 11524 1 18 . 1 1 3 3 VAL HG21 H 1 0.942 0.005 . 2 . . . A 3 VAL HG21 . 11524 1 19 . 1 1 3 3 VAL HG22 H 1 0.942 0.005 . 2 . . . A 3 VAL HG22 . 11524 1 20 . 1 1 3 3 VAL HG23 H 1 0.942 0.005 . 2 . . . A 3 VAL HG23 . 11524 1 21 . 1 1 4 4 ARG H H 1 8.596 0.005 . 1 . . . A 4 ARG H . 11524 1 22 . 1 1 4 4 ARG HA H 1 4.284 0.001 . 1 . . . A 4 ARG HA . 11524 1 23 . 1 1 4 4 ARG HB2 H 1 1.648 0.003 . 1 . . . A 4 ARG HB2 . 11524 1 24 . 1 1 4 4 ARG HB3 H 1 1.648 0.003 . 1 . . . A 4 ARG HB3 . 11524 1 25 . 1 1 4 4 ARG HG2 H 1 1.506 0.004 . 2 . . . A 4 ARG HG2 . 11524 1 26 . 1 1 4 4 ARG HG3 H 1 1.429 0.007 . 2 . . . A 4 ARG HG3 . 11524 1 27 . 1 1 4 4 ARG HD2 H 1 3.006 0.003 . 1 . . . A 4 ARG HD2 . 11524 1 28 . 1 1 4 4 ARG HD3 H 1 3.006 0.003 . 1 . . . A 4 ARG HD3 . 11524 1 29 . 1 1 4 4 ARG HE H 1 7.063 0.005 . 1 . . . A 4 ARG HE . 11524 1 30 . 1 1 5 5 GLN H H 1 8.510 0.003 . 1 . . . A 5 GLN H . 11524 1 31 . 1 1 5 5 GLN HA H 1 4.378 0.004 . 1 . . . A 5 GLN HA . 11524 1 32 . 1 1 5 5 GLN HB2 H 1 1.992 0.003 . 2 . . . A 5 GLN HB2 . 11524 1 33 . 1 1 5 5 GLN HB3 H 1 1.899 0.011 . 2 . . . A 5 GLN HB3 . 11524 1 34 . 1 1 5 5 GLN HG2 H 1 2.258 0.004 . 1 . . . A 5 GLN HG2 . 11524 1 35 . 1 1 5 5 GLN HG3 H 1 2.258 0.004 . 1 . . . A 5 GLN HG3 . 11524 1 36 . 1 1 6 6 TRP H H 1 8.524 0.002 . 1 . . . A 6 TRP H . 11524 1 37 . 1 1 6 6 TRP HA H 1 4.732 0.001 . 1 . . . A 6 TRP HA . 11524 1 38 . 1 1 6 6 TRP HB2 H 1 3.249 0.005 . 2 . . . A 6 TRP HB2 . 11524 1 39 . 1 1 6 6 TRP HB3 H 1 3.184 0.006 . 2 . . . A 6 TRP HB3 . 11524 1 40 . 1 1 6 6 TRP HD1 H 1 7.189 0.003 . 1 . . . A 6 TRP HD1 . 11524 1 41 . 1 1 6 6 TRP HE1 H 1 10.110 0.003 . 1 . . . A 6 TRP HE1 . 11524 1 42 . 1 1 6 6 TRP HE3 H 1 7.438 0.004 . 1 . . . A 6 TRP HE3 . 11524 1 43 . 1 1 6 6 TRP HZ2 H 1 7.386 0 . 1 . . . A 6 TRP HZ2 . 11524 1 44 . 1 1 6 6 TRP HZ3 H 1 6.960 0.003 . 1 . . . A 6 TRP HZ3 . 11524 1 45 . 1 1 6 6 TRP HH2 H 1 7.119 0 . 1 . . . A 6 TRP HH2 . 11524 1 46 . 1 1 7 7 SER H H 1 8.303 0.004 . 1 . . . A 7 SER H . 11524 1 47 . 1 1 7 7 SER HA H 1 4.480 0.004 . 1 . . . A 7 SER HA . 11524 1 48 . 1 1 7 7 SER HB2 H 1 3.787 0.003 . 1 . . . A 7 SER HB2 . 11524 1 49 . 1 1 7 7 SER HB3 H 1 3.787 0.003 . 1 . . . A 7 SER HB3 . 11524 1 50 . 1 1 8 8 GLY H H 1 7.882 0.003 . 1 . . . A 8 GLY H . 11524 1 51 . 1 1 8 8 GLY HA2 H 1 3.816 0.004 . 2 . . . A 8 GLY HA2 . 11524 1 52 . 1 1 8 8 GLY HA3 H 1 3.662 0.004 . 2 . . . A 8 GLY HA3 . 11524 1 53 . 1 1 9 9 TYR H H 1 8.126 0.003 . 1 . . . A 9 TYR H . 11524 1 54 . 1 1 9 9 TYR HA H 1 4.164 0.004 . 1 . . . A 9 TYR HA . 11524 1 55 . 1 1 9 9 TYR HB2 H 1 2.544 0.003 . 2 . . . A 9 TYR HB2 . 11524 1 56 . 1 1 9 9 TYR HB3 H 1 2.233 0.004 . 2 . . . A 9 TYR HB3 . 11524 1 57 . 1 1 9 9 TYR HD1 H 1 6.463 0.004 . 1 . . . A 9 TYR HD1 . 11524 1 58 . 1 1 9 9 TYR HD2 H 1 6.463 0.004 . 1 . . . A 9 TYR HD2 . 11524 1 59 . 1 1 9 9 TYR HE1 H 1 6.574 0.005 . 1 . . . A 9 TYR HE1 . 11524 1 60 . 1 1 9 9 TYR HE2 H 1 6.574 0.005 . 1 . . . A 9 TYR HE2 . 11524 1 61 . 1 1 10 10 ASP H H 1 8.232 0.003 . 1 . . . A 10 ASP H . 11524 1 62 . 1 1 10 10 ASP HA H 1 4.856 0.003 . 1 . . . A 10 ASP HA . 11524 1 63 . 1 1 10 10 ASP HB2 H 1 2.937 0.003 . 2 . . . A 10 ASP HB2 . 11524 1 64 . 1 1 10 10 ASP HB3 H 1 2.360 0 . 2 . . . A 10 ASP HB3 . 11524 1 65 . 1 1 11 11 PRO HA H 1 4.141 0.002 . 1 . . . A 11 PRO HA . 11524 1 66 . 1 1 11 11 PRO HB2 H 1 2.336 0.003 . 1 . . . A 11 PRO HB2 . 11524 1 67 . 1 1 11 11 PRO HB3 H 1 2.372 0.001 . 1 . . . A 11 PRO HB3 . 11524 1 68 . 1 1 11 11 PRO HG2 H 1 1.985 0.003 . 1 . . . A 11 PRO HG2 . 11524 1 69 . 1 1 11 11 PRO HG3 H 1 1.985 0.003 . 1 . . . A 11 PRO HG3 . 11524 1 70 . 1 1 11 11 PRO HD2 H 1 3.807 0.005 . 1 . . . A 11 PRO HD2 . 11524 1 71 . 1 1 11 11 PRO HD3 H 1 3.721 0.005 . 1 . . . A 11 PRO HD3 . 11524 1 72 . 1 1 12 12 ARG H H 1 8.188 0.003 . 1 . . . A 12 ARG H . 11524 1 73 . 1 1 12 12 ARG HA H 1 4.150 0.001 . 1 . . . A 12 ARG HA . 11524 1 74 . 1 1 12 12 ARG HB2 H 1 1.879 0.002 . 1 . . . A 12 ARG HB2 . 11524 1 75 . 1 1 12 12 ARG HB3 H 1 1.879 0.002 . 1 . . . A 12 ARG HB3 . 11524 1 76 . 1 1 12 12 ARG HG2 H 1 1.621 0.005 . 2 . . . A 12 ARG HG2 . 11524 1 77 . 1 1 12 12 ARG HG3 H 1 1.567 0.004 . 2 . . . A 12 ARG HG3 . 11524 1 78 . 1 1 12 12 ARG HD2 H 1 3.162 0.001 . 1 . . . A 12 ARG HD2 . 11524 1 79 . 1 1 12 12 ARG HD3 H 1 3.162 0.001 . 1 . . . A 12 ARG HD3 . 11524 1 80 . 1 1 12 12 ARG HE H 1 7.435 0.002 . 1 . . . A 12 ARG HE . 11524 1 81 . 1 1 13 13 THR H H 1 7.381 0.005 . 1 . . . A 13 THR H . 11524 1 82 . 1 1 13 13 THR HA H 1 4.374 0.003 . 1 . . . A 13 THR HA . 11524 1 83 . 1 1 13 13 THR HB H 1 4.290 0.002 . 1 . . . A 13 THR HB . 11524 1 84 . 1 1 13 13 THR HG21 H 1 1.132 0.005 . 1 . . . A 13 THR HG21 . 11524 1 85 . 1 1 13 13 THR HG22 H 1 1.132 0.005 . 1 . . . A 13 THR HG22 . 11524 1 86 . 1 1 13 13 THR HG23 H 1 1.132 0.005 . 1 . . . A 13 THR HG23 . 11524 1 87 . 1 1 14 14 GLY H H 1 8.408 0.002 . 1 . . . A 14 GLY H . 11524 1 88 . 1 1 14 14 GLY HA2 H 1 4.019 0.003 . 2 . . . A 14 GLY HA2 . 11524 1 89 . 1 1 14 14 GLY HA3 H 1 3.837 0.005 . 2 . . . A 14 GLY HA3 . 11524 1 90 . 1 1 15 15 THR H H 1 7.575 0.004 . 1 . . . A 15 THR H . 11524 1 91 . 1 1 15 15 THR HA H 1 4.542 0.003 . 1 . . . A 15 THR HA . 11524 1 92 . 1 1 15 15 THR HB H 1 4.194 0.002 . 1 . . . A 15 THR HB . 11524 1 93 . 1 1 15 15 THR HG21 H 1 1.162 0.004 . 1 . . . A 15 THR HG21 . 11524 1 94 . 1 1 15 15 THR HG22 H 1 1.162 0.004 . 1 . . . A 15 THR HG22 . 11524 1 95 . 1 1 15 15 THR HG23 H 1 1.162 0.004 . 1 . . . A 15 THR HG23 . 11524 1 96 . 1 1 16 16 TRP H H 1 8.647 0.004 . 1 . . . A 16 TRP H . 11524 1 97 . 1 1 16 16 TRP HA H 1 4.667 0.002 . 1 . . . A 16 TRP HA . 11524 1 98 . 1 1 16 16 TRP HB2 H 1 3.234 0.008 . 2 . . . A 16 TRP HB2 . 11524 1 99 . 1 1 16 16 TRP HB3 H 1 3.117 0.006 . 2 . . . A 16 TRP HB3 . 11524 1 100 . 1 1 16 16 TRP HD1 H 1 7.217 0.003 . 1 . . . A 16 TRP HD1 . 11524 1 101 . 1 1 16 16 TRP HE1 H 1 10.178 0.002 . 1 . . . A 16 TRP HE1 . 11524 1 102 . 1 1 16 16 TRP HE3 H 1 7.425 0.002 . 1 . . . A 16 TRP HE3 . 11524 1 103 . 1 1 16 16 TRP HZ2 H 1 7.307 0.002 . 1 . . . A 16 TRP HZ2 . 11524 1 104 . 1 1 16 16 TRP HZ3 H 1 7.086 0.007 . 1 . . . A 16 TRP HZ3 . 11524 1 105 . 1 1 16 16 TRP HH2 H 1 7.110 0 . 1 . . . A 16 TRP HH2 . 11524 1 106 . 1 1 17 17 ARG H H 1 8.362 0.003 . 1 . . . A 17 ARG H . 11524 1 107 . 1 1 17 17 ARG HA H 1 4.353 0.003 . 1 . . . A 17 ARG HA . 11524 1 108 . 1 1 17 17 ARG HB2 H 1 1.776 0.002 . 2 . . . A 17 ARG HB2 . 11524 1 109 . 1 1 17 17 ARG HB3 H 1 1.648 0.003 . 2 . . . A 17 ARG HB3 . 11524 1 110 . 1 1 17 17 ARG HG2 H 1 1.477 0.005 . 1 . . . A 17 ARG HG2 . 11524 1 111 . 1 1 17 17 ARG HG3 H 1 1.477 0.005 . 1 . . . A 17 ARG HG3 . 11524 1 112 . 1 1 17 17 ARG HD2 H 1 3.056 0.003 . 1 . . . A 17 ARG HD2 . 11524 1 113 . 1 1 17 17 ARG HD3 H 1 3.056 0.003 . 1 . . . A 17 ARG HD3 . 11524 1 114 . 1 1 17 17 ARG HE H 1 7.175 0.002 . 1 . . . A 17 ARG HE . 11524 1 115 . 1 1 18 18 SER H H 1 8.422 0.002 . 1 . . . A 18 SER H . 11524 1 116 . 1 1 18 18 SER HA H 1 4.482 0 . 1 . . . A 18 SER HA . 11524 1 117 . 1 1 18 18 SER HB2 H 1 3.906 0 . 1 . . . A 18 SER HB2 . 11524 1 118 . 1 1 18 18 SER HB3 H 1 3.906 0 . 1 . . . A 18 SER HB3 . 11524 1 119 . 1 1 19 19 SER H H 1 8.439 0.003 . 1 . . . A 19 SER H . 11524 1 120 . 1 1 19 19 SER HA H 1 4.455 0.006 . 1 . . . A 19 SER HA . 11524 1 121 . 1 1 19 19 SER HB2 H 1 3.786 0 . 1 . . . A 19 SER HB2 . 11524 1 122 . 1 1 19 19 SER HB3 H 1 3.786 0 . 1 . . . A 19 SER HB3 . 11524 1 123 . 1 1 20 20 ILE H H 1 8.152 0.004 . 1 . . . A 20 ILE H . 11524 1 124 . 1 1 20 20 ILE HA H 1 4.140 0.003 . 1 . . . A 20 ILE HA . 11524 1 125 . 1 1 20 20 ILE HB H 1 1.768 0.008 . 1 . . . A 20 ILE HB . 11524 1 126 . 1 1 20 20 ILE HG12 H 1 1.393 0.007 . 1 . . . A 20 ILE HG12 . 11524 1 127 . 1 1 20 20 ILE HG13 H 1 1.393 0.007 . 1 . . . A 20 ILE HG13 . 11524 1 128 . 1 1 20 20 ILE HG21 H 1 0.806 0.004 . 1 . . . A 20 ILE HG21 . 11524 1 129 . 1 1 20 20 ILE HG22 H 1 0.806 0.004 . 1 . . . A 20 ILE HG22 . 11524 1 130 . 1 1 20 20 ILE HG23 H 1 0.806 0.004 . 1 . . . A 20 ILE HG23 . 11524 1 131 . 1 1 20 20 ILE HD11 H 1 1.090 0.004 . 1 . . . A 20 ILE HD11 . 11524 1 132 . 1 1 20 20 ILE HD12 H 1 1.090 0.004 . 1 . . . A 20 ILE HD12 . 11524 1 133 . 1 1 20 20 ILE HD13 H 1 1.090 0.004 . 1 . . . A 20 ILE HD13 . 11524 1 134 . 1 1 21 21 ALA H H 1 8.313 0.001 . 1 . . . A 21 ALA H . 11524 1 135 . 1 1 21 21 ALA HA H 1 4.280 0.004 . 1 . . . A 21 ALA HA . 11524 1 136 . 1 1 21 21 ALA HB1 H 1 1.283 0.005 . 1 . . . A 21 ALA HB1 . 11524 1 137 . 1 1 21 21 ALA HB2 H 1 1.283 0.005 . 1 . . . A 21 ALA HB2 . 11524 1 138 . 1 1 21 21 ALA HB3 H 1 1.283 0.005 . 1 . . . A 21 ALA HB3 . 11524 1 139 . 1 1 22 22 TYR H H 1 8.277 0.001 . 1 . . . A 22 TYR H . 11524 1 140 . 1 1 22 22 TYR HA H 1 4.485 0.003 . 1 . . . A 22 TYR HA . 11524 1 141 . 1 1 22 22 TYR HB2 H 1 2.978 0.005 . 2 . . . A 22 TYR HB2 . 11524 1 142 . 1 1 22 22 TYR HB3 H 1 2.948 0.005 . 2 . . . A 22 TYR HB3 . 11524 1 143 . 1 1 22 22 TYR HD1 H 1 7.087 0.005 . 1 . . . A 22 TYR HD1 . 11524 1 144 . 1 1 22 22 TYR HD2 H 1 7.087 0.005 . 1 . . . A 22 TYR HD2 . 11524 1 145 . 1 1 22 22 TYR HE1 H 1 6.796 0.006 . 1 . . . A 22 TYR HE1 . 11524 1 146 . 1 1 22 22 TYR HE2 H 1 6.796 0.006 . 1 . . . A 22 TYR HE2 . 11524 1 147 . 1 1 23 23 GLY H H 1 8.372 0.002 . 1 . . . A 23 GLY H . 11524 1 148 . 1 1 23 23 GLY HA2 H 1 3.880 0 . 1 . . . A 23 GLY HA2 . 11524 1 149 . 1 1 23 23 GLY HA3 H 1 3.880 0 . 1 . . . A 23 GLY HA3 . 11524 1 150 . 1 1 24 24 GLY H H 1 7.801 0.007 . 1 . . . A 24 GLY H . 11524 1 151 . 1 1 24 24 GLY HA2 H 1 3.923 0.005 . 1 . . . A 24 GLY HA2 . 11524 1 152 . 1 1 24 24 GLY HA3 H 1 3.923 0.005 . 1 . . . A 24 GLY HA3 . 11524 1 153 . 1 1 25 25 GLY H H 1 8.160 0.002 . 1 . . . A 25 GLY H . 11524 1 154 . 1 1 25 25 GLY HA2 H 1 3.853 0 . 1 . . . A 25 GLY HA2 . 11524 1 155 . 1 1 25 25 GLY HA3 H 1 3.853 0 . 1 . . . A 25 GLY HA3 . 11524 1 stop_ save_