################################### # 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 17294 _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 0.005 _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' . . . 17294 1 2 '2D 1H-1H TOCSY' . . . 17294 1 4 '3D 1H- 15N NOESY' . . . 17294 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $XEASY . . 17294 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 3 3 GLY N N 15 111.065 0.400 . 1 . . . . 3 GLY N . 17294 1 2 . 1 1 4 4 CYS H H 1 8.141 0.020 . 1 . . . . 4 CYS H . 17294 1 3 . 1 1 4 4 CYS HA H 1 4.738 0.020 . 1 . . . . 4 CYS HA . 17294 1 4 . 1 1 4 4 CYS HB2 H 1 2.965 0.020 . 2 . . . . 4 CYS HB2 . 17294 1 5 . 1 1 4 4 CYS HB3 H 1 3.669 0.020 . 2 . . . . 4 CYS HB3 . 17294 1 6 . 1 1 4 4 CYS N N 15 121.225 0.400 . 1 . . . . 4 CYS N . 17294 1 7 . 1 1 5 5 ASP H H 1 9.282 0.020 . 1 . . . . 5 ASP H . 17294 1 8 . 1 1 5 5 ASP HA H 1 4.696 0.020 . 1 . . . . 5 ASP HA . 17294 1 9 . 1 1 5 5 ASP HB2 H 1 2.754 0.020 . 2 . . . . 5 ASP HB2 . 17294 1 10 . 1 1 5 5 ASP HB3 H 1 2.997 0.020 . 2 . . . . 5 ASP HB3 . 17294 1 11 . 1 1 5 5 ASP N N 15 126.542 0.400 . 1 . . . . 5 ASP N . 17294 1 12 . 1 1 6 6 ASP H H 1 8.685 0.020 . 1 . . . . 6 ASP H . 17294 1 13 . 1 1 6 6 ASP HA H 1 4.401 0.020 . 1 . . . . 6 ASP HA . 17294 1 14 . 1 1 6 6 ASP HB2 H 1 2.565 0.020 . 2 . . . . 6 ASP HB2 . 17294 1 15 . 1 1 6 6 ASP HB3 H 1 2.876 0.020 . 2 . . . . 6 ASP HB3 . 17294 1 16 . 1 1 6 6 ASP N N 15 115.599 0.400 . 1 . . . . 6 ASP N . 17294 1 17 . 1 1 7 7 LYS H H 1 8.612 0.020 . 1 . . . . 7 LYS H . 17294 1 18 . 1 1 7 7 LYS HA H 1 4.569 0.020 . 1 . . . . 7 LYS HA . 17294 1 19 . 1 1 7 7 LYS HB2 H 1 1.786 0.020 . 1 . . . . 7 LYS HB2 . 17294 1 20 . 1 1 7 7 LYS HB3 H 1 1.786 0.020 . 1 . . . . 7 LYS HB3 . 17294 1 21 . 1 1 7 7 LYS HG2 H 1 1.311 0.020 . 1 . . . . 7 LYS HG2 . 17294 1 22 . 1 1 7 7 LYS HG3 H 1 1.311 0.020 . 1 . . . . 7 LYS HG3 . 17294 1 23 . 1 1 7 7 LYS HD2 H 1 1.570 0.020 . 1 . . . . 7 LYS HD2 . 17294 1 24 . 1 1 7 7 LYS HD3 H 1 1.570 0.020 . 1 . . . . 7 LYS HD3 . 17294 1 25 . 1 1 7 7 LYS HE2 H 1 2.931 0.020 . 1 . . . . 7 LYS HE2 . 17294 1 26 . 1 1 7 7 LYS HE3 H 1 2.931 0.020 . 1 . . . . 7 LYS HE3 . 17294 1 27 . 1 1 7 7 LYS N N 15 118.099 0.400 . 1 . . . . 7 LYS N . 17294 1 28 . 1 1 8 8 CYS H H 1 7.642 0.020 . 1 . . . . 8 CYS H . 17294 1 29 . 1 1 8 8 CYS HA H 1 4.430 0.020 . 1 . . . . 8 CYS HA . 17294 1 30 . 1 1 8 8 CYS HB2 H 1 3.095 0.020 . 2 . . . . 8 CYS HB2 . 17294 1 31 . 1 1 8 8 CYS HB3 H 1 3.198 0.020 . 2 . . . . 8 CYS HB3 . 17294 1 32 . 1 1 8 8 CYS N N 15 118.568 0.400 . 1 . . . . 8 CYS N . 17294 1 33 . 1 1 9 9 GLY H H 1 8.741 0.020 . 1 . . . . 9 GLY H . 17294 1 34 . 1 1 9 9 GLY HA2 H 1 3.540 0.020 . 2 . . . . 9 GLY HA2 . 17294 1 35 . 1 1 9 9 GLY HA3 H 1 4.534 0.020 . 2 . . . . 9 GLY HA3 . 17294 1 36 . 1 1 9 9 GLY N N 15 112.624 0.400 . 1 . . . . 9 GLY N . 17294 1 37 . 1 1 10 10 CYS H H 1 8.530 0.020 . 1 . . . . 10 CYS H . 17294 1 38 . 1 1 10 10 CYS HA H 1 4.372 0.020 . 1 . . . . 10 CYS HA . 17294 1 39 . 1 1 10 10 CYS HB2 H 1 3.294 0.020 . 2 . . . . 10 CYS HB2 . 17294 1 40 . 1 1 10 10 CYS HB3 H 1 3.728 0.020 . 2 . . . . 10 CYS HB3 . 17294 1 41 . 1 1 10 10 CYS N N 15 123.062 0.400 . 1 . . . . 10 CYS N . 17294 1 42 . 1 1 11 11 ALA H H 1 8.530 0.020 . 1 . . . . 11 ALA H . 17294 1 43 . 1 1 11 11 ALA HA H 1 4.096 0.020 . 1 . . . . 11 ALA HA . 17294 1 44 . 1 1 11 11 ALA HB1 H 1 1.309 0.020 . 1 . . . . 11 ALA HB1 . 17294 1 45 . 1 1 11 11 ALA HB2 H 1 1.309 0.020 . 1 . . . . 11 ALA HB2 . 17294 1 46 . 1 1 11 11 ALA HB3 H 1 1.309 0.020 . 1 . . . . 11 ALA HB3 . 17294 1 47 . 1 1 11 11 ALA N N 15 124.505 0.400 . 1 . . . . 11 ALA N . 17294 1 48 . 1 1 12 12 VAL H H 1 8.038 0.020 . 1 . . . . 12 VAL H . 17294 1 49 . 1 1 12 12 VAL HA H 1 4.179 0.020 . 1 . . . . 12 VAL HA . 17294 1 50 . 1 1 12 12 VAL HB H 1 1.843 0.020 . 1 . . . . 12 VAL HB . 17294 1 51 . 1 1 12 12 VAL HG11 H 1 0.752 0.020 . 2 . . . . 12 VAL HG11 . 17294 1 52 . 1 1 12 12 VAL HG12 H 1 0.752 0.020 . 2 . . . . 12 VAL HG12 . 17294 1 53 . 1 1 12 12 VAL HG13 H 1 0.752 0.020 . 2 . . . . 12 VAL HG13 . 17294 1 54 . 1 1 12 12 VAL HG21 H 1 0.752 0.020 . 2 . . . . 12 VAL HG21 . 17294 1 55 . 1 1 12 12 VAL HG22 H 1 0.752 0.020 . 2 . . . . 12 VAL HG22 . 17294 1 56 . 1 1 12 12 VAL HG23 H 1 0.752 0.020 . 2 . . . . 12 VAL HG23 . 17294 1 57 . 1 1 12 12 VAL N N 15 118.426 0.400 . 1 . . . . 12 VAL N . 17294 1 58 . 1 1 13 13 PRO HB2 H 1 1.849 0.020 . 2 . . . . 13 PRO HB2 . 17294 1 59 . 1 1 13 13 PRO HB3 H 1 2.260 0.020 . 2 . . . . 13 PRO HB3 . 17294 1 60 . 1 1 13 13 PRO HG2 H 1 1.767 0.020 . 1 . . . . 13 PRO HG2 . 17294 1 61 . 1 1 13 13 PRO HG3 H 1 1.767 0.020 . 1 . . . . 13 PRO HG3 . 17294 1 62 . 1 1 13 13 PRO HD2 H 1 3.412 0.020 . 2 . . . . 13 PRO HD2 . 17294 1 63 . 1 1 13 13 PRO HD3 H 1 3.513 0.020 . 2 . . . . 13 PRO HD3 . 17294 1 64 . 1 1 14 14 CYS H H 1 8.510 0.020 . 1 . . . . 14 CYS H . 17294 1 65 . 1 1 14 14 CYS HA H 1 4.502 0.020 . 1 . . . . 14 CYS HA . 17294 1 66 . 1 1 14 14 CYS HB2 H 1 2.917 0.020 . 2 . . . . 14 CYS HB2 . 17294 1 67 . 1 1 14 14 CYS HB3 H 1 3.266 0.020 . 2 . . . . 14 CYS HB3 . 17294 1 68 . 1 1 14 14 CYS N N 15 124.661 0.400 . 1 . . . . 14 CYS N . 17294 1 69 . 1 1 15 15 PRO HA H 1 4.489 0.020 . 1 . . . . 15 PRO HA . 17294 1 70 . 1 1 15 15 PRO HB2 H 1 2.006 0.020 . 2 . . . . 15 PRO HB2 . 17294 1 71 . 1 1 15 15 PRO HB3 H 1 2.155 0.020 . 2 . . . . 15 PRO HB3 . 17294 1 72 . 1 1 15 15 PRO HG2 H 1 1.925 0.020 . 1 . . . . 15 PRO HG2 . 17294 1 73 . 1 1 15 15 PRO HG3 H 1 1.925 0.020 . 1 . . . . 15 PRO HG3 . 17294 1 74 . 1 1 15 15 PRO HD2 H 1 3.811 0.020 . 2 . . . . 15 PRO HD2 . 17294 1 75 . 1 1 15 15 PRO HD3 H 1 4.165 0.020 . 2 . . . . 15 PRO HD3 . 17294 1 76 . 1 1 16 16 GLY H H 1 8.760 0.020 . 1 . . . . 16 GLY H . 17294 1 77 . 1 1 16 16 GLY HA2 H 1 3.650 0.020 . 2 . . . . 16 GLY HA2 . 17294 1 78 . 1 1 16 16 GLY HA3 H 1 4.152 0.020 . 2 . . . . 16 GLY HA3 . 17294 1 79 . 1 1 16 16 GLY N N 15 111.775 0.400 . 1 . . . . 16 GLY N . 17294 1 80 . 1 1 17 17 GLY H H 1 8.760 0.020 . 1 . . . . 17 GLY H . 17294 1 81 . 1 1 17 17 GLY HA2 H 1 3.626 0.020 . 2 . . . . 17 GLY HA2 . 17294 1 82 . 1 1 17 17 GLY HA3 H 1 4.113 0.020 . 2 . . . . 17 GLY HA3 . 17294 1 83 . 1 1 18 18 THR HA H 1 4.239 0.020 . 1 . . . . 18 THR HA . 17294 1 84 . 1 1 18 18 THR HB H 1 4.016 0.020 . 1 . . . . 18 THR HB . 17294 1 85 . 1 1 18 18 THR HG21 H 1 1.211 0.020 . 1 . . . . 18 THR HG21 . 17294 1 86 . 1 1 18 18 THR HG22 H 1 1.211 0.020 . 1 . . . . 18 THR HG22 . 17294 1 87 . 1 1 18 18 THR HG23 H 1 1.211 0.020 . 1 . . . . 18 THR HG23 . 17294 1 88 . 1 1 19 19 GLY H H 1 8.591 0.020 . 1 . . . . 19 GLY H . 17294 1 89 . 1 1 19 19 GLY HA2 H 1 3.678 0.020 . 2 . . . . 19 GLY HA2 . 17294 1 90 . 1 1 19 19 GLY HA3 H 1 4.057 0.020 . 2 . . . . 19 GLY HA3 . 17294 1 91 . 1 1 19 19 GLY N N 15 108.877 0.400 . 1 . . . . 19 GLY N . 17294 1 92 . 1 1 20 20 CYS H H 1 7.251 0.020 . 1 . . . . 20 CYS H . 17294 1 93 . 1 1 20 20 CYS HA H 1 4.289 0.020 . 1 . . . . 20 CYS HA . 17294 1 94 . 1 1 20 20 CYS HB2 H 1 2.331 0.020 . 2 . . . . 20 CYS HB2 . 17294 1 95 . 1 1 20 20 CYS HB3 H 1 3.006 0.020 . 2 . . . . 20 CYS HB3 . 17294 1 96 . 1 1 20 20 CYS N N 15 122.661 0.400 . 1 . . . . 20 CYS N . 17294 1 97 . 1 1 21 21 ARG H H 1 8.215 0.020 . 1 . . . . 21 ARG H . 17294 1 98 . 1 1 21 21 ARG HA H 1 4.303 0.020 . 1 . . . . 21 ARG HA . 17294 1 99 . 1 1 21 21 ARG HB2 H 1 2.001 0.020 . 1 . . . . 21 ARG HB2 . 17294 1 100 . 1 1 21 21 ARG HB3 H 1 2.001 0.020 . 1 . . . . 21 ARG HB3 . 17294 1 101 . 1 1 21 21 ARG HG2 H 1 1.734 0.020 . 1 . . . . 21 ARG HG2 . 17294 1 102 . 1 1 21 21 ARG HG3 H 1 1.734 0.020 . 1 . . . . 21 ARG HG3 . 17294 1 103 . 1 1 21 21 ARG HD2 H 1 3.152 0.020 . 1 . . . . 21 ARG HD2 . 17294 1 104 . 1 1 21 21 ARG HD3 H 1 3.152 0.020 . 1 . . . . 21 ARG HD3 . 17294 1 105 . 1 1 21 21 ARG N N 15 130.869 0.400 . 1 . . . . 21 ARG N . 17294 1 106 . 1 1 22 22 CYS H H 1 8.398 0.020 . 1 . . . . 22 CYS H . 17294 1 107 . 1 1 22 22 CYS HA H 1 4.337 0.020 . 1 . . . . 22 CYS HA . 17294 1 108 . 1 1 22 22 CYS HB2 H 1 2.490 0.020 . 2 . . . . 22 CYS HB2 . 17294 1 109 . 1 1 22 22 CYS HB3 H 1 3.069 0.020 . 2 . . . . 22 CYS HB3 . 17294 1 110 . 1 1 22 22 CYS N N 15 122.479 0.400 . 1 . . . . 22 CYS N . 17294 1 111 . 1 1 23 23 THR H H 1 7.762 0.020 . 1 . . . . 23 THR H . 17294 1 112 . 1 1 23 23 THR HB H 1 4.256 0.020 . 1 . . . . 23 THR HB . 17294 1 113 . 1 1 23 23 THR HG21 H 1 1.163 0.020 . 1 . . . . 23 THR HG21 . 17294 1 114 . 1 1 23 23 THR HG22 H 1 1.163 0.020 . 1 . . . . 23 THR HG22 . 17294 1 115 . 1 1 23 23 THR HG23 H 1 1.163 0.020 . 1 . . . . 23 THR HG23 . 17294 1 116 . 1 1 23 23 THR N N 15 114.660 0.400 . 1 . . . . 23 THR N . 17294 1 117 . 1 1 24 24 SER H H 1 8.185 0.020 . 1 . . . . 24 SER H . 17294 1 118 . 1 1 24 24 SER HA H 1 4.415 0.020 . 1 . . . . 24 SER HA . 17294 1 119 . 1 1 24 24 SER HB2 H 1 3.707 0.020 . 2 . . . . 24 SER HB2 . 17294 1 120 . 1 1 24 24 SER HB3 H 1 3.830 0.020 . 2 . . . . 24 SER HB3 . 17294 1 121 . 1 1 24 24 SER N N 15 118.069 0.400 . 1 . . . . 24 SER N . 17294 1 122 . 1 1 25 25 ALA H H 1 8.113 0.020 . 1 . . . . 25 ALA H . 17294 1 123 . 1 1 25 25 ALA HA H 1 4.303 0.020 . 1 . . . . 25 ALA HA . 17294 1 124 . 1 1 25 25 ALA HB1 H 1 1.345 0.020 . 1 . . . . 25 ALA HB1 . 17294 1 125 . 1 1 25 25 ALA HB2 H 1 1.345 0.020 . 1 . . . . 25 ALA HB2 . 17294 1 126 . 1 1 25 25 ALA HB3 H 1 1.345 0.020 . 1 . . . . 25 ALA HB3 . 17294 1 127 . 1 1 25 25 ALA N N 15 126.067 0.400 . 1 . . . . 25 ALA N . 17294 1 128 . 1 1 26 26 ARG H H 1 7.803 0.020 . 1 . . . . 26 ARG H . 17294 1 129 . 1 1 26 26 ARG HA H 1 4.110 0.020 . 1 . . . . 26 ARG HA . 17294 1 130 . 1 1 26 26 ARG HB2 H 1 1.657 0.020 . 2 . . . . 26 ARG HB2 . 17294 1 131 . 1 1 26 26 ARG HB3 H 1 1.801 0.020 . 2 . . . . 26 ARG HB3 . 17294 1 132 . 1 1 26 26 ARG HG2 H 1 1.545 0.020 . 1 . . . . 26 ARG HG2 . 17294 1 133 . 1 1 26 26 ARG HG3 H 1 1.545 0.020 . 1 . . . . 26 ARG HG3 . 17294 1 134 . 1 1 26 26 ARG HD2 H 1 3.143 0.020 . 1 . . . . 26 ARG HD2 . 17294 1 135 . 1 1 26 26 ARG HD3 H 1 3.143 0.020 . 1 . . . . 26 ARG HD3 . 17294 1 136 . 1 1 26 26 ARG N N 15 125.442 0.400 . 1 . . . . 26 ARG N . 17294 1 stop_ save_