################################### # 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 17295 _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' . . . 17295 1 2 '2D 1H-1H TOCSY' . . . 17295 1 3 '3D 1H-15N TOCSY' . . . 17295 1 4 '3D 1H- 15N NOESY' . . . 17295 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 . . 17295 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 H H 1 8.706 0.020 . 1 . . . . 3 GLY H . 17295 1 2 . 1 1 3 3 GLY HA2 H 1 3.716 0.020 . 2 . . . . 3 GLY HA2 . 17295 1 3 . 1 1 3 3 GLY HA3 H 1 4.035 0.020 . 2 . . . . 3 GLY HA3 . 17295 1 4 . 1 1 3 3 GLY N N 15 111.481 0.400 . 1 . . . . 3 GLY N . 17295 1 5 . 1 1 4 4 CYS H H 1 8.143 0.020 . 1 . . . . 4 CYS H . 17295 1 6 . 1 1 4 4 CYS HA H 1 4.508 0.020 . 1 . . . . 4 CYS HA . 17295 1 7 . 1 1 4 4 CYS HB2 H 1 2.751 0.020 . 2 . . . . 4 CYS HB2 . 17295 1 8 . 1 1 4 4 CYS HB3 H 1 3.563 0.020 . 2 . . . . 4 CYS HB3 . 17295 1 9 . 1 1 4 4 CYS N N 15 120.743 0.400 . 1 . . . . 4 CYS N . 17295 1 10 . 1 1 5 5 ASP H H 1 9.043 0.020 . 1 . . . . 5 ASP H . 17295 1 11 . 1 1 5 5 ASP HA H 1 4.565 0.020 . 1 . . . . 5 ASP HA . 17295 1 12 . 1 1 5 5 ASP HB2 H 1 2.673 0.020 . 2 . . . . 5 ASP HB2 . 17295 1 13 . 1 1 5 5 ASP HB3 H 1 2.874 0.020 . 2 . . . . 5 ASP HB3 . 17295 1 14 . 1 1 5 5 ASP N N 15 125.018 0.400 . 1 . . . . 5 ASP N . 17295 1 15 . 1 1 6 6 ASP H H 1 8.600 0.020 . 1 . . . . 6 ASP H . 17295 1 16 . 1 1 6 6 ASP HA H 1 4.256 0.020 . 1 . . . . 6 ASP HA . 17295 1 17 . 1 1 6 6 ASP HB2 H 1 2.470 0.020 . 2 . . . . 6 ASP HB2 . 17295 1 18 . 1 1 6 6 ASP HB3 H 1 2.753 0.020 . 2 . . . . 6 ASP HB3 . 17295 1 19 . 1 1 6 6 ASP N N 15 116.125 0.400 . 1 . . . . 6 ASP N . 17295 1 20 . 1 1 7 7 LYS H H 1 8.430 0.020 . 1 . . . . 7 LYS H . 17295 1 21 . 1 1 7 7 LYS HA H 1 4.458 0.020 . 1 . . . . 7 LYS HA . 17295 1 22 . 1 1 7 7 LYS HB2 H 1 1.663 0.020 . 1 . . . . 7 LYS HB2 . 17295 1 23 . 1 1 7 7 LYS HB3 H 1 1.663 0.020 . 1 . . . . 7 LYS HB3 . 17295 1 24 . 1 1 7 7 LYS HG2 H 1 1.190 0.020 . 1 . . . . 7 LYS HG2 . 17295 1 25 . 1 1 7 7 LYS HG3 H 1 1.190 0.020 . 1 . . . . 7 LYS HG3 . 17295 1 26 . 1 1 7 7 LYS HD2 H 1 1.430 0.020 . 1 . . . . 7 LYS HD2 . 17295 1 27 . 1 1 7 7 LYS HD3 H 1 1.430 0.020 . 1 . . . . 7 LYS HD3 . 17295 1 28 . 1 1 7 7 LYS HE2 H 1 2.819 0.020 . 1 . . . . 7 LYS HE2 . 17295 1 29 . 1 1 7 7 LYS HE3 H 1 2.819 0.020 . 1 . . . . 7 LYS HE3 . 17295 1 30 . 1 1 7 7 LYS N N 15 117.741 0.400 . 1 . . . . 7 LYS N . 17295 1 31 . 1 1 8 8 CYS H H 1 7.428 0.020 . 1 . . . . 8 CYS H . 17295 1 32 . 1 1 8 8 CYS HA H 1 4.303 0.020 . 1 . . . . 8 CYS HA . 17295 1 33 . 1 1 8 8 CYS HB2 H 1 3.005 0.020 . 1 . . . . 8 CYS HB2 . 17295 1 34 . 1 1 8 8 CYS HB3 H 1 3.005 0.020 . 1 . . . . 8 CYS HB3 . 17295 1 35 . 1 1 8 8 CYS N N 15 119.025 0.400 . 1 . . . . 8 CYS N . 17295 1 36 . 1 1 9 9 GLY H H 1 8.627 0.020 . 1 . . . . 9 GLY H . 17295 1 37 . 1 1 9 9 GLY HA2 H 1 3.412 0.020 . 2 . . . . 9 GLY HA2 . 17295 1 38 . 1 1 9 9 GLY HA3 H 1 4.405 0.020 . 2 . . . . 9 GLY HA3 . 17295 1 39 . 1 1 9 9 GLY N N 15 112.263 0.400 . 1 . . . . 9 GLY N . 17295 1 40 . 1 1 10 10 CYS H H 1 8.690 0.020 . 1 . . . . 10 CYS H . 17295 1 41 . 1 1 10 10 CYS HA H 1 4.264 0.020 . 1 . . . . 10 CYS HA . 17295 1 42 . 1 1 10 10 CYS HB2 H 1 3.181 0.020 . 2 . . . . 10 CYS HB2 . 17295 1 43 . 1 1 10 10 CYS HB3 H 1 3.520 0.020 . 2 . . . . 10 CYS HB3 . 17295 1 44 . 1 1 10 10 CYS N N 15 123.700 0.400 . 1 . . . . 10 CYS N . 17295 1 45 . 1 1 11 11 ALA H H 1 8.411 0.020 . 1 . . . . 11 ALA H . 17295 1 46 . 1 1 11 11 ALA HA H 1 3.976 0.020 . 1 . . . . 11 ALA HA . 17295 1 47 . 1 1 11 11 ALA HB1 H 1 1.191 0.020 . 1 . . . . 11 ALA HB1 . 17295 1 48 . 1 1 11 11 ALA HB2 H 1 1.191 0.020 . 1 . . . . 11 ALA HB2 . 17295 1 49 . 1 1 11 11 ALA HB3 H 1 1.191 0.020 . 1 . . . . 11 ALA HB3 . 17295 1 50 . 1 1 11 11 ALA N N 15 124.393 0.400 . 1 . . . . 11 ALA N . 17295 1 51 . 1 1 12 12 VAL H H 1 7.956 0.020 . 1 . . . . 12 VAL H . 17295 1 52 . 1 1 12 12 VAL HA H 1 4.042 0.020 . 1 . . . . 12 VAL HA . 17295 1 53 . 1 1 12 12 VAL HB H 1 1.735 0.020 . 1 . . . . 12 VAL HB . 17295 1 54 . 1 1 12 12 VAL HG11 H 1 0.640 0.020 . 2 . . . . 12 VAL HG11 . 17295 1 55 . 1 1 12 12 VAL HG12 H 1 0.640 0.020 . 2 . . . . 12 VAL HG12 . 17295 1 56 . 1 1 12 12 VAL HG13 H 1 0.640 0.020 . 2 . . . . 12 VAL HG13 . 17295 1 57 . 1 1 12 12 VAL HG21 H 1 0.640 0.020 . 2 . . . . 12 VAL HG21 . 17295 1 58 . 1 1 12 12 VAL HG22 H 1 0.640 0.020 . 2 . . . . 12 VAL HG22 . 17295 1 59 . 1 1 12 12 VAL HG23 H 1 0.640 0.020 . 2 . . . . 12 VAL HG23 . 17295 1 60 . 1 1 12 12 VAL N N 15 118.562 0.400 . 1 . . . . 12 VAL N . 17295 1 61 . 1 1 13 13 PRO HA H 1 4.579 0.020 . 1 . . . . 13 PRO HA . 17295 1 62 . 1 1 13 13 PRO HB2 H 1 1.737 0.020 . 2 . . . . 13 PRO HB2 . 17295 1 63 . 1 1 13 13 PRO HB3 H 1 2.157 0.020 . 2 . . . . 13 PRO HB3 . 17295 1 64 . 1 1 13 13 PRO HG2 H 1 1.641 0.020 . 1 . . . . 13 PRO HG2 . 17295 1 65 . 1 1 13 13 PRO HG3 H 1 1.641 0.020 . 1 . . . . 13 PRO HG3 . 17295 1 66 . 1 1 13 13 PRO HD2 H 1 3.301 0.020 . 2 . . . . 13 PRO HD2 . 17295 1 67 . 1 1 13 13 PRO HD3 H 1 3.402 0.020 . 2 . . . . 13 PRO HD3 . 17295 1 68 . 1 1 14 14 CYS H H 1 8.286 0.020 . 1 . . . . 14 CYS H . 17295 1 69 . 1 1 14 14 CYS HA H 1 4.386 0.020 . 1 . . . . 14 CYS HA . 17295 1 70 . 1 1 14 14 CYS HB2 H 1 2.723 0.020 . 2 . . . . 14 CYS HB2 . 17295 1 71 . 1 1 14 14 CYS HB3 H 1 3.131 0.020 . 2 . . . . 14 CYS HB3 . 17295 1 72 . 1 1 14 14 CYS N N 15 124.784 0.400 . 1 . . . . 14 CYS N . 17295 1 73 . 1 1 15 15 PRO HA H 1 4.344 0.020 . 1 . . . . 15 PRO HA . 17295 1 74 . 1 1 15 15 PRO HB2 H 1 1.904 0.020 . 2 . . . . 15 PRO HB2 . 17295 1 75 . 1 1 15 15 PRO HB3 H 1 2.061 0.020 . 2 . . . . 15 PRO HB3 . 17295 1 76 . 1 1 15 15 PRO HG2 H 1 1.762 0.020 . 1 . . . . 15 PRO HG2 . 17295 1 77 . 1 1 15 15 PRO HG3 H 1 1.762 0.020 . 1 . . . . 15 PRO HG3 . 17295 1 78 . 1 1 15 15 PRO HD2 H 1 3.664 0.020 . 2 . . . . 15 PRO HD2 . 17295 1 79 . 1 1 15 15 PRO HD3 H 1 4.072 0.020 . 2 . . . . 15 PRO HD3 . 17295 1 80 . 1 1 16 16 GLY H H 1 8.359 0.020 . 1 . . . . 16 GLY H . 17295 1 81 . 1 1 16 16 GLY HA2 H 1 3.574 0.020 . 2 . . . . 16 GLY HA2 . 17295 1 82 . 1 1 16 16 GLY HA3 H 1 4.028 0.020 . 2 . . . . 16 GLY HA3 . 17295 1 83 . 1 1 16 16 GLY N N 15 110.530 0.400 . 1 . . . . 16 GLY N . 17295 1 84 . 1 1 17 17 GLY H H 1 8.332 0.020 . 1 . . . . 17 GLY H . 17295 1 85 . 1 1 17 17 GLY HA2 H 1 3.630 0.020 . 2 . . . . 17 GLY HA2 . 17295 1 86 . 1 1 17 17 GLY HA3 H 1 3.880 0.020 . 2 . . . . 17 GLY HA3 . 17295 1 87 . 1 1 17 17 GLY N N 15 107.409 0.400 . 1 . . . . 17 GLY N . 17295 1 88 . 1 1 18 18 THR HA H 1 4.169 0.020 . 1 . . . . 18 THR HA . 17295 1 89 . 1 1 18 18 THR HB H 1 3.933 0.020 . 1 . . . . 18 THR HB . 17295 1 90 . 1 1 18 18 THR HG21 H 1 1.116 0.020 . 1 . . . . 18 THR HG21 . 17295 1 91 . 1 1 18 18 THR HG22 H 1 1.116 0.020 . 1 . . . . 18 THR HG22 . 17295 1 92 . 1 1 18 18 THR HG23 H 1 1.116 0.020 . 1 . . . . 18 THR HG23 . 17295 1 93 . 1 1 19 19 GLY H H 1 8.061 0.020 . 1 . . . . 19 GLY H . 17295 1 94 . 1 1 19 19 GLY HA2 H 1 3.462 0.020 . 2 . . . . 19 GLY HA2 . 17295 1 95 . 1 1 19 19 GLY HA3 H 1 3.992 0.020 . 2 . . . . 19 GLY HA3 . 17295 1 96 . 1 1 19 19 GLY N N 15 108.276 0.400 . 1 . . . . 19 GLY N . 17295 1 97 . 1 1 20 20 CYS H H 1 7.047 0.020 . 1 . . . . 20 CYS H . 17295 1 98 . 1 1 20 20 CYS HA H 1 4.337 0.020 . 1 . . . . 20 CYS HA . 17295 1 99 . 1 1 20 20 CYS HB2 H 1 2.124 0.020 . 2 . . . . 20 CYS HB2 . 17295 1 100 . 1 1 20 20 CYS HB3 H 1 2.838 0.020 . 2 . . . . 20 CYS HB3 . 17295 1 101 . 1 1 20 20 CYS N N 15 122.822 0.400 . 1 . . . . 20 CYS N . 17295 1 102 . 1 1 21 21 ARG H H 1 8.088 0.020 . 1 . . . . 21 ARG H . 17295 1 103 . 1 1 21 21 ARG HA H 1 4.203 0.020 . 1 . . . . 21 ARG HA . 17295 1 104 . 1 1 21 21 ARG HB2 H 1 1.854 0.020 . 1 . . . . 21 ARG HB2 . 17295 1 105 . 1 1 21 21 ARG HB3 H 1 1.854 0.020 . 1 . . . . 21 ARG HB3 . 17295 1 106 . 1 1 21 21 ARG HG2 H 1 1.613 0.020 . 1 . . . . 21 ARG HG2 . 17295 1 107 . 1 1 21 21 ARG HG3 H 1 1.613 0.020 . 1 . . . . 21 ARG HG3 . 17295 1 108 . 1 1 21 21 ARG HD2 H 1 3.028 0.020 . 1 . . . . 21 ARG HD2 . 17295 1 109 . 1 1 21 21 ARG HD3 H 1 3.028 0.020 . 1 . . . . 21 ARG HD3 . 17295 1 110 . 1 1 21 21 ARG N N 15 131.038 0.400 . 1 . . . . 21 ARG N . 17295 1 111 . 1 1 22 22 CYS H H 1 8.379 0.020 . 1 . . . . 22 CYS H . 17295 1 112 . 1 1 22 22 CYS HA H 1 4.207 0.020 . 1 . . . . 22 CYS HA . 17295 1 113 . 1 1 22 22 CYS HB2 H 1 2.441 0.020 . 2 . . . . 22 CYS HB2 . 17295 1 114 . 1 1 22 22 CYS HB3 H 1 2.840 0.020 . 2 . . . . 22 CYS HB3 . 17295 1 115 . 1 1 22 22 CYS N N 15 122.500 0.400 . 1 . . . . 22 CYS N . 17295 1 116 . 1 1 23 23 THR H H 1 7.530 0.020 . 1 . . . . 23 THR H . 17295 1 117 . 1 1 23 23 THR HB H 1 4.124 0.020 . 1 . . . . 23 THR HB . 17295 1 118 . 1 1 23 23 THR HG21 H 1 1.044 0.020 . 1 . . . . 23 THR HG21 . 17295 1 119 . 1 1 23 23 THR HG22 H 1 1.044 0.020 . 1 . . . . 23 THR HG22 . 17295 1 120 . 1 1 23 23 THR HG23 H 1 1.044 0.020 . 1 . . . . 23 THR HG23 . 17295 1 121 . 1 1 23 23 THR N N 15 113.838 0.400 . 1 . . . . 23 THR N . 17295 1 122 . 1 1 24 24 SER H H 1 7.925 0.020 . 1 . . . . 24 SER H . 17295 1 123 . 1 1 24 24 SER HA H 1 4.277 0.020 . 1 . . . . 24 SER HA . 17295 1 124 . 1 1 24 24 SER HB2 H 1 3.732 0.020 . 1 . . . . 24 SER HB2 . 17295 1 125 . 1 1 24 24 SER HB3 H 1 3.732 0.020 . 1 . . . . 24 SER HB3 . 17295 1 126 . 1 1 24 24 SER N N 15 117.756 0.400 . 1 . . . . 24 SER N . 17295 1 127 . 1 1 25 25 ALA H H 1 8.006 0.020 . 1 . . . . 25 ALA H . 17295 1 128 . 1 1 25 25 ALA HA H 1 4.176 0.020 . 1 . . . . 25 ALA HA . 17295 1 129 . 1 1 25 25 ALA HB1 H 1 1.225 0.020 . 1 . . . . 25 ALA HB1 . 17295 1 130 . 1 1 25 25 ALA HB2 H 1 1.225 0.020 . 1 . . . . 25 ALA HB2 . 17295 1 131 . 1 1 25 25 ALA HB3 H 1 1.225 0.020 . 1 . . . . 25 ALA HB3 . 17295 1 132 . 1 1 25 25 ALA N N 15 126.257 0.400 . 1 . . . . 25 ALA N . 17295 1 133 . 1 1 26 26 ARG H H 1 7.713 0.020 . 1 . . . . 26 ARG H . 17295 1 134 . 1 1 26 26 ARG HA H 1 3.989 0.020 . 1 . . . . 26 ARG HA . 17295 1 135 . 1 1 26 26 ARG HB2 H 1 1.533 0.020 . 2 . . . . 26 ARG HB2 . 17295 1 136 . 1 1 26 26 ARG HB3 H 1 1.688 0.020 . 2 . . . . 26 ARG HB3 . 17295 1 137 . 1 1 26 26 ARG HG2 H 1 1.430 0.020 . 1 . . . . 26 ARG HG2 . 17295 1 138 . 1 1 26 26 ARG HG3 H 1 1.430 0.020 . 1 . . . . 26 ARG HG3 . 17295 1 139 . 1 1 26 26 ARG HD2 H 1 3.027 0.020 . 1 . . . . 26 ARG HD2 . 17295 1 140 . 1 1 26 26 ARG HD3 H 1 3.027 0.020 . 1 . . . . 26 ARG HD3 . 17295 1 141 . 1 1 26 26 ARG N N 15 125.425 0.400 . 1 . . . . 26 ARG N . 17295 1 stop_ save_