################################### # 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 25414 _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' . . . 25414 1 2 '2D 1H-1H NOESY' . . . 25414 1 3 '2D 1H-1H NOESY' . . . 25414 1 4 '2D 1H-1H NOESY' . . . 25414 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 C H1' H 1 5.620 0.005 6 1 . . . A 16 C H1' . 25414 1 2 . 1 1 1 1 C H2' H 1 4.495 0.005 4 1 . . . A 16 C H2' . 25414 1 3 . 1 1 1 1 C H3' H 1 4.460 0.005 3 1 . . . A 16 C H3' . 25414 1 4 . 1 1 1 1 C H4' H 1 4.395 0.01 1 1 . . . A 16 C H4' . 25414 1 5 . 1 1 1 1 C H5 H 1 6.040 0.01 1 1 . . . A 16 C H5 . 25414 1 6 . 1 1 1 1 C H5' H 1 4.120 0.005 1 4 . . . A 16 C H5' . 25414 1 7 . 1 1 1 1 C H5'' H 1 3.935 0.005 1 4 . . . A 16 C H5'' . 25414 1 8 . 1 1 1 1 C H6 H 1 8.130 0.005 7 1 . . . A 16 C H6 . 25414 1 9 . 1 1 1 1 C H41 H 1 8.550 0.005 4 1 . . . A 16 C H41 . 25414 1 10 . 1 1 1 1 C H42 H 1 7.102 0.005 6 1 . . . A 16 C H42 . 25414 1 11 . 1 1 2 2 C H1' H 1 5.433 0.005 6 1 . . . A 17 C H1' . 25414 1 12 . 1 1 2 2 C H2' H 1 4.279 0.005 4 1 . . . A 17 C H2' . 25414 1 13 . 1 1 2 2 C H3' H 1 4.675 0.005 3 1 . . . A 17 C H3' . 25414 1 14 . 1 1 2 2 C H4' H 1 4.407 0.01 1 1 . . . A 17 C H4' . 25414 1 15 . 1 1 2 2 C H5 H 1 5.526 0.01 3 1 . . . A 17 C H5 . 25414 1 16 . 1 1 2 2 C H5' H 1 4.575 0.005 1 4 . . . A 17 C H5' . 25414 1 17 . 1 1 2 2 C H5'' H 1 4.155 0.005 1 4 . . . A 17 C H5'' . 25414 1 18 . 1 1 2 2 C H6 H 1 7.820 0.005 9 1 . . . A 17 C H6 . 25414 1 19 . 1 1 2 2 C H41 H 1 8.493 0.005 4 1 . . . A 17 C H41 . 25414 1 20 . 1 1 2 2 C H42 H 1 6.933 0.005 5 1 . . . A 17 C H42 . 25414 1 21 . 1 1 2 2 C P P 31 -4.101 0.01 3 1 . . . A 17 C P . 25414 1 22 . 1 1 3 3 A H1' H 1 5.980 0.005 6 1 . . . A 18 A H1' . 25414 1 23 . 1 1 3 3 A H2 H 1 7.670 0.005 3 1 . . . A 18 A H2 . 25414 1 24 . 1 1 3 3 A H2' H 1 4.474 0.005 4 1 . . . A 18 A H2' . 25414 1 25 . 1 1 3 3 A H3' H 1 4.848 0.005 3 1 . . . A 18 A H3' . 25414 1 26 . 1 1 3 3 A H4' H 1 4.423 0.005 1 1 . . . A 18 A H4' . 25414 1 27 . 1 1 3 3 A H5' H 1 4.520 0.005 1 4 . . . A 18 A H5' . 25414 1 28 . 1 1 3 3 A H5'' H 1 4.183 0.005 1 4 . . . A 18 A H5'' . 25414 1 29 . 1 1 3 3 A H8 H 1 8.184 0.005 9 1 . . . A 18 A H8 . 25414 1 30 . 1 1 3 3 A P P 31 -3.980 0.01 4 1 . . . A 18 A P . 25414 1 31 . 1 1 4 4 G H1 H 1 10.492 0.01 2 1 . . . A 19 G H1 . 25414 1 32 . 1 1 4 4 G H1' H 1 5.563 0.005 7 1 . . . A 19 G H1' . 25414 1 33 . 1 1 4 4 G H2' H 1 4.352 0.01 5 1 . . . A 19 G H2' . 25414 1 34 . 1 1 4 4 G H3' H 1 4.607 0.005 3 1 . . . A 19 G H3' . 25414 1 35 . 1 1 4 4 G H4' H 1 4.366 0.005 1 1 . . . A 19 G H4' . 25414 1 36 . 1 1 4 4 G H5' H 1 4.415 0.005 1 4 . . . A 19 G H5' . 25414 1 37 . 1 1 4 4 G H5'' H 1 4.107 0.005 1 4 . . . A 19 G H5'' . 25414 1 38 . 1 1 4 4 G H8 H 1 7.335 0.005 8 1 . . . A 19 G H8 . 25414 1 39 . 1 1 4 4 G H21 H 1 7.160 0.005 4 1 . . . A 19 G H21 . 25414 1 40 . 1 1 4 4 G P P 31 -3.467 0.01 4 1 . . . A 19 G P . 25414 1 41 . 1 1 5 5 A H1' H 1 5.681 0.005 7 1 . . . A 20 A H1' . 25414 1 42 . 1 1 5 5 A H2 H 1 7.726 0.005 4 1 . . . A 20 A H2 . 25414 1 43 . 1 1 5 5 A H2' H 1 4.680 0.005 4 1 . . . A 20 A H2' . 25414 1 44 . 1 1 5 5 A H3' H 1 4.475 0.005 3 1 . . . A 20 A H3' . 25414 1 45 . 1 1 5 5 A H4' H 1 4.250 0.005 1 1 . . . A 20 A H4' . 25414 1 46 . 1 1 5 5 A H5' H 1 4.255 0.005 1 4 . . . A 20 A H5' . 25414 1 47 . 1 1 5 5 A H5'' H 1 3.953 0.005 1 4 . . . A 20 A H5'' . 25414 1 48 . 1 1 5 5 A H8 H 1 8.210 0.005 8 1 . . . A 20 A H8 . 25414 1 49 . 1 1 5 5 A P P 31 -2.118 0.01 1 1 . . . A 20 A P . 25414 1 50 . 1 1 6 6 A H1' H 1 5.515 0.005 8 1 . . . A 21 A H1' . 25414 1 51 . 1 1 6 6 A H2 H 1 7.610 0.005 6 1 . . . A 21 A H2 . 25414 1 52 . 1 1 6 6 A H2' H 1 4.558 0.005 4 1 . . . A 21 A H2' . 25414 1 53 . 1 1 6 6 A H3' H 1 4.655 0.005 3 1 . . . A 21 A H3' . 25414 1 54 . 1 1 6 6 A H4' H 1 4.410 0.005 1 1 . . . A 21 A H4' . 25414 1 55 . 1 1 6 6 A H5' H 1 4.298 0.005 1 4 . . . A 21 A H5' . 25414 1 56 . 1 1 6 6 A H5'' H 1 4.016 0.005 1 4 . . . A 21 A H5'' . 25414 1 57 . 1 1 6 6 A H8 H 1 7.888 0.005 9 1 . . . A 21 A H8 . 25414 1 58 . 1 1 6 6 A P P 31 -3.210 0.01 4 1 . . . A 21 A P . 25414 1 59 . 1 1 7 7 A H1' H 1 5.850 0.005 8 1 . . . A 22 A H1' . 25414 1 60 . 1 1 7 7 A H2 H 1 8.082 0.005 4 1 . . . A 22 A H2 . 25414 1 61 . 1 1 7 7 A H2' H 1 4.675 0.005 3 1 . . . A 22 A H2' . 25414 1 62 . 1 1 7 7 A H3' H 1 4.620 0.005 3 1 . . . A 22 A H3' . 25414 1 63 . 1 1 7 7 A H4' H 1 4.468 0.005 1 1 . . . A 22 A H4' . 25414 1 64 . 1 1 7 7 A H5' H 1 4.584 0.005 1 4 . . . A 22 A H5' . 25414 1 65 . 1 1 7 7 A H5'' H 1 4.211 0.005 1 4 . . . A 22 A H5'' . 25414 1 66 . 1 1 7 7 A H8 H 1 7.930 0.005 8 1 . . . A 22 A H8 . 25414 1 67 . 1 1 7 7 A P P 31 -4.163 0.01 4 1 . . . A 22 A P . 25414 1 68 . 1 1 8 8 C H1' H 1 4.850 0.005 3 1 . . . A 23 C H1' . 25414 1 69 . 1 1 8 8 C H2' H 1 4.414 0.005 4 1 . . . A 23 C H2' . 25414 1 70 . 1 1 8 8 C H3' H 1 4.338 0.005 2 1 . . . A 23 C H3' . 25414 1 71 . 1 1 8 8 C H4' H 1 4.300 0.01 1 1 . . . A 23 C H4' . 25414 1 72 . 1 1 8 8 C H5 H 1 5.583 0.01 3 1 . . . A 23 C H5 . 25414 1 73 . 1 1 8 8 C H5' H 1 4.357 0.005 1 4 . . . A 23 C H5' . 25414 1 74 . 1 1 8 8 C H5'' H 1 4.127 0.005 1 4 . . . A 23 C H5'' . 25414 1 75 . 1 1 8 8 C H6 H 1 7.730 0.005 9 1 . . . A 23 C H6 . 25414 1 76 . 1 1 8 8 C H41 H 1 7.723 0.005 2 1 . . . A 23 C H41 . 25414 1 77 . 1 1 8 8 C H42 H 1 6.575 0.005 5 1 . . . A 23 C H42 . 25414 1 78 . 1 1 8 8 C P P 31 -3.951 0.01 4 1 . . . A 23 C P . 25414 1 79 . 1 1 9 9 G H1 H 1 11.967 0.01 5 1 . . . A 24 G H1 . 25414 1 80 . 1 1 9 9 G H1' H 1 5.594 0.005 6 1 . . . A 24 G H1' . 25414 1 81 . 1 1 9 9 G H2' H 1 4.719 0.01 4 1 . . . A 24 G H2' . 25414 1 82 . 1 1 9 9 G H3' H 1 4.327 0.01 3 1 . . . A 24 G H3' . 25414 1 83 . 1 1 9 9 G H5' H 1 4.250 0.005 1 4 . . . A 24 G H5' . 25414 1 84 . 1 1 9 9 G H5'' H 1 4.103 0.005 1 4 . . . A 24 G H5'' . 25414 1 85 . 1 1 9 9 G H8 H 1 7.578 0.005 8 1 . . . A 24 G H8 . 25414 1 86 . 1 1 9 9 G H21 H 1 5.870 0.005 2 1 . . . A 24 G H21 . 25414 1 87 . 1 1 9 9 G H22 H 1 7.385 0.005 3 1 . . . A 24 G H22 . 25414 1 88 . 1 1 9 9 G P P 31 -3.563 0.01 2 1 . . . A 24 G P . 25414 1 89 . 1 1 10 10 G H1 H 1 12.802 0.01 6 1 . . . A 25 G H1 . 25414 1 90 . 1 1 10 10 G H1' H 1 5.685 0.005 6 1 . . . A 25 G H1' . 25414 1 91 . 1 1 10 10 G H2' H 1 4.519 0.01 4 1 . . . A 25 G H2' . 25414 1 92 . 1 1 10 10 G H3' H 1 4.573 0.005 3 1 . . . A 25 G H3' . 25414 1 93 . 1 1 10 10 G H4' H 1 4.417 0.005 1 1 . . . A 25 G H4' . 25414 1 94 . 1 1 10 10 G H5' H 1 4.500 0.005 1 4 . . . A 25 G H5' . 25414 1 95 . 1 1 10 10 G H5'' H 1 4.073 0.005 1 4 . . . A 25 G H5'' . 25414 1 96 . 1 1 10 10 G H8 H 1 7.300 0.005 8 1 . . . A 25 G H8 . 25414 1 97 . 1 1 10 10 G H21 H 1 8.178 0.005 1 1 . . . A 25 G H21 . 25414 1 98 . 1 1 10 10 G P P 31 -4.068 0.01 4 1 . . . A 25 G P . 25414 1 99 . 1 1 11 11 A H1' H 1 5.959 0.005 6 1 . . . A 26 A H1' . 25414 1 100 . 1 1 11 11 A H2 H 1 7.913 0.005 2 1 . . . A 26 A H2 . 25414 1 101 . 1 1 11 11 A H2' H 1 4.104 0.005 2 1 . . . A 26 A H2' . 25414 1 102 . 1 1 11 11 A H3' H 1 4.287 0.005 2 1 . . . A 26 A H3' . 25414 1 103 . 1 1 11 11 A H4' H 1 4.260 0.005 1 1 . . . A 26 A H4' . 25414 1 104 . 1 1 11 11 A H5' H 1 4.425 0.005 1 4 . . . A 26 A H5' . 25414 1 105 . 1 1 11 11 A H5'' H 1 4.055 0.005 1 4 . . . A 26 A H5'' . 25414 1 106 . 1 1 11 11 A H8 H 1 7.853 0.005 8 1 . . . A 26 A H8 . 25414 1 107 . 1 1 11 11 A P P 31 -3.856 0.01 4 1 . . . A 26 A P . 25414 1 stop_ save_