################################### # 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 34595 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 34595 1 2 '2D 1H-1H TOCSY' . . . 34595 1 3 '2D 1H-1H COSY' . . . 34595 1 4 '2D 1H-1H NOESY' . . . 34595 1 5 '2D 1H-1H TOCSY' . . . 34595 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 DC H1' H 1 5.719 0.002 . . . . . . A 1 DC H1' . 34595 1 2 . 1 . 1 1 1 DC H2' H 1 2.525 0.005 . . . . . . A 1 DC H2' . 34595 1 3 . 1 . 1 1 1 DC H2'' H 1 2.640 0.006 . . . . . . A 1 DC H2'' . 34595 1 4 . 1 . 1 1 1 DC H5 H 1 5.964 0.004 . . . . . . A 1 DC H5 . 34595 1 5 . 1 . 1 1 1 DC H6 H 1 7.978 0.007 . . . . . . A 1 DC H6 . 34595 1 6 . 1 . 1 1 1 DC H41 H 1 8.340 0.005 . . . . . . A 1 DC H41 . 34595 1 7 . 1 . 1 1 1 DC H42 H 1 7.198 0.004 . . . . . . A 1 DC H42 . 34595 1 8 . 1 . 1 2 2 DT H1' H 1 6.125 0.008 . . . . . . A 2 DT H1' . 34595 1 9 . 1 . 1 2 2 DT H2' H 1 2.439 0.028 . . . . . . A 2 DT H2' . 34595 1 10 . 1 . 1 2 2 DT H2'' H 1 2.760 0.009 . . . . . . A 2 DT H2'' . 34595 1 11 . 1 . 1 2 2 DT H3 H 1 13.934 0.000 . . . . . . A 2 DT H3 . 34595 1 12 . 1 . 1 2 2 DT H3' H 1 5.008 0.010 . . . . . . A 2 DT H3' . 34595 1 13 . 1 . 1 2 2 DT H4' H 1 4.352 0.004 . . . . . . A 2 DT H4' . 34595 1 14 . 1 . 1 2 2 DT H6 H 1 7.873 0.004 . . . . . . A 2 DT H6 . 34595 1 15 . 1 . 1 2 2 DT H71 H 1 1.716 0.010 . . . . . . A 2 DT H71 . 34595 1 16 . 1 . 1 2 2 DT H72 H 1 1.726 0.010 . . . . . . A 2 DT H72 . 34595 1 17 . 1 . 1 2 2 DT H73 H 1 1.726 0.010 . . . . . . A 2 DT H73 . 34595 1 18 . 1 . 1 3 3 DA H1' H 1 6.235 0.027 . . . . . . A 3 DA H1' . 34595 1 19 . 1 . 1 3 3 DA H2 H 1 7.140 0.005 . . . . . . A 3 DA H2 . 34595 1 20 . 1 . 1 3 3 DA H2' H 1 2.693 0.026 . . . . . . A 3 DA H2' . 34595 1 21 . 1 . 1 3 3 DA H2'' H 1 2.881 0.023 . . . . . . A 3 DA H2'' . 34595 1 22 . 1 . 1 3 3 DA H3' H 1 5.037 0.006 . . . . . . A 3 DA H3' . 34595 1 23 . 1 . 1 3 3 DA H4' H 1 4.327 0.102 . . . . . . A 3 DA H4' . 34595 1 24 . 1 . 1 3 3 DA H8 H 1 8.310 0.049 . . . . . . A 3 DA H8 . 34595 1 25 . 1 . 1 3 3 DA H61 H 1 6.199 0.000 . . . . . . A 3 DA H61 . 34595 1 26 . 1 . 1 4 4 U7B H1' H 1 5.655 0.003 . . . . . . A 4 U7B H1' . 34595 1 27 . 1 . 1 4 4 U7B H3' H 1 4.590 0.000 . . . . . . A 4 U7B H3' . 34595 1 28 . 1 . 1 4 4 U7B H4' H 1 4.309 0.000 . . . . . . A 4 U7B H4' . 34595 1 29 . 1 . 1 4 4 U7B H5 H 1 5.386 0.003 . . . . . . A 4 U7B H5 . 34595 1 30 . 1 . 1 4 4 U7B H6 H 1 7.152 0.005 . . . . . . A 4 U7B H6 . 34595 1 31 . 1 . 1 4 4 U7B H41 H 1 7.120 0.000 . . . . . . A 4 U7B H41 . 34595 1 32 . 1 . 1 4 4 U7B H42 H 1 8.047 0.000 . . . . . . A 4 U7B H42 . 34595 1 33 . 1 . 1 5 5 DA H1' H 1 6.180 0.006 . . . . . . A 5 DA H1' . 34595 1 34 . 1 . 1 5 5 DA H2 H 1 7.611 0.002 . . . . . . A 5 DA H2 . 34595 1 35 . 1 . 1 5 5 DA H2' H 1 2.726 0.005 . . . . . . A 5 DA H2' . 34595 1 36 . 1 . 1 5 5 DA H2'' H 1 2.836 0.005 . . . . . . A 5 DA H2'' . 34595 1 37 . 1 . 1 5 5 DA H3' H 1 4.998 0.001 . . . . . . A 5 DA H3' . 34595 1 38 . 1 . 1 5 5 DA H8 H 1 8.090 0.002 . . . . . . A 5 DA H8 . 34595 1 39 . 1 . 1 5 5 DA H61 H 1 5.774 0.000 . . . . . . A 5 DA H61 . 34595 1 40 . 1 . 1 5 5 DA H62 H 1 8.091 0.000 . . . . . . A 5 DA H62 . 34595 1 41 . 1 . 1 6 6 DC H1' H 1 5.768 0.008 . . . . . . A 6 DC H1' . 34595 1 42 . 1 . 1 6 6 DC H2' H 1 2.150 0.005 . . . . . . A 6 DC H2' . 34595 1 43 . 1 . 1 6 6 DC H2'' H 1 2.460 0.006 . . . . . . A 6 DC H2'' . 34595 1 44 . 1 . 1 6 6 DC H3' H 1 4.771 0.004 . . . . . . A 6 DC H3' . 34595 1 45 . 1 . 1 6 6 DC H4' H 1 4.188 0.006 . . . . . . A 6 DC H4' . 34595 1 46 . 1 . 1 6 6 DC H5 H 1 5.228 0.005 . . . . . . A 6 DC H5 . 34595 1 47 . 1 . 1 6 6 DC H6 H 1 7.232 0.004 . . . . . . A 6 DC H6 . 34595 1 48 . 1 . 1 6 6 DC H41 H 1 8.070 0.008 . . . . . . A 6 DC H41 . 34595 1 49 . 1 . 1 6 6 DC H42 H 1 6.525 0.003 . . . . . . A 6 DC H42 . 34595 1 50 . 1 . 1 7 7 DG H1 H 1 12.704 0.001 . . . . . . A 7 DG H1 . 34595 1 51 . 1 . 1 7 7 DG H1' H 1 5.946 0.002 . . . . . . A 7 DG H1' . 34595 1 52 . 1 . 1 7 7 DG H2' H 1 2.559 0.003 . . . . . . A 7 DG H2' . 34595 1 53 . 1 . 1 7 7 DG H2'' H 1 2.747 0.004 . . . . . . A 7 DG H2'' . 34595 1 54 . 1 . 1 7 7 DG H3' H 1 4.917 0.001 . . . . . . A 7 DG H3' . 34595 1 55 . 1 . 1 7 7 DG H4' H 1 4.381 0.007 . . . . . . A 7 DG H4' . 34595 1 56 . 1 . 1 7 7 DG H8 H 1 7.591 0.007 . . . . . . A 7 DG H8 . 34595 1 57 . 1 . 1 7 7 DG H21 H 1 5.569 0.000 . . . . . . A 7 DG H21 . 34595 1 58 . 1 . 1 7 7 DG H22 H 1 8.175 0.000 . . . . . . A 7 DG H22 . 34595 1 59 . 1 . 1 8 8 DG H1 H 1 12.706 0.001 . . . . . . A 8 DG H1 . 34595 1 60 . 1 . 1 8 8 DG H1' H 1 6.156 0.004 . . . . . . A 8 DG H1' . 34595 1 61 . 1 . 1 8 8 DG H2' H 1 2.410 0.005 . . . . . . A 8 DG H2' . 34595 1 62 . 1 . 1 8 8 DG H3' H 1 4.623 0.004 . . . . . . A 8 DG H3' . 34595 1 63 . 1 . 1 8 8 DG H4' H 1 4.232 0.009 . . . . . . A 8 DG H4' . 34595 1 64 . 1 . 1 8 8 DG H8 H 1 7.545 0.002 . . . . . . A 8 DG H8 . 34595 1 65 . 2 . 2 1 1 C H1' H 1 5.309 0.001 . . . . . . B 9 C H1' . 34595 1 66 . 2 . 2 1 1 C H2' H 1 4.509 0.000 . . . . . . B 9 C H2' . 34595 1 67 . 2 . 2 1 1 C H5 H 1 5.573 0.006 . . . . . . B 9 C H5 . 34595 1 68 . 2 . 2 1 1 C H6 H 1 7.927 0.004 . . . . . . B 9 C H6 . 34595 1 69 . 2 . 2 1 1 C H41 H 1 8.387 0.004 . . . . . . B 9 C H41 . 34595 1 70 . 2 . 2 1 1 C H42 H 1 6.877 0.003 . . . . . . B 9 C H42 . 34595 1 71 . 2 . 2 2 2 C H1' H 1 5.676 0.008 . . . . . . B 10 C H1' . 34595 1 72 . 2 . 2 2 2 C H5 H 1 5.778 0.021 . . . . . . B 10 C H5 . 34595 1 73 . 2 . 2 2 2 C H6 H 1 7.958 0.003 . . . . . . B 10 C H6 . 34595 1 74 . 2 . 2 2 2 C H41 H 1 8.174 0.012 . . . . . . B 10 C H41 . 34595 1 75 . 2 . 2 2 2 C H42 H 1 6.898 0.003 . . . . . . B 10 C H42 . 34595 1 76 . 2 . 2 3 3 G H1 H 1 12.990 0.002 . . . . . . B 11 G H1 . 34595 1 77 . 2 . 2 3 3 G H1' H 1 5.511 0.001 . . . . . . B 11 G H1' . 34595 1 78 . 2 . 2 3 3 G H2' H 1 4.709 0.000 . . . . . . B 11 G H2' . 34595 1 79 . 2 . 2 3 3 G H4' H 1 4.449 0.000 . . . . . . B 11 G H4' . 34595 1 80 . 2 . 2 3 3 G H8 H 1 7.672 0.004 . . . . . . B 11 G H8 . 34595 1 81 . 2 . 2 3 3 G H21 H 1 5.547 0.000 . . . . . . B 11 G H21 . 34595 1 82 . 2 . 2 3 3 G H22 H 1 7.824 0.000 . . . . . . B 11 G H22 . 34595 1 83 . 2 . 2 4 4 U H1' H 1 5.589 0.113 . . . . . . B 12 U H1' . 34595 1 84 . 2 . 2 4 4 U H2' H 1 4.530 0.000 . . . . . . B 12 U H2' . 34595 1 85 . 2 . 2 4 4 U H3 H 1 13.095 0.007 . . . . . . B 12 U H3 . 34595 1 86 . 2 . 2 4 4 U H5 H 1 5.655 0.000 . . . . . . B 12 U H5 . 34595 1 87 . 2 . 2 4 4 U H6 H 1 7.759 0.013 . . . . . . B 12 U H6 . 34595 1 88 . 2 . 2 5 5 G H1 H 1 12.911 0.002 . . . . . . B 13 G H1 . 34595 1 89 . 2 . 2 5 5 G H1' H 1 5.750 0.006 . . . . . . B 13 G H1' . 34595 1 90 . 2 . 2 5 5 G H2' H 1 4.465 0.000 . . . . . . B 13 G H2' . 34595 1 91 . 2 . 2 5 5 G H8 H 1 7.727 0.001 . . . . . . B 13 G H8 . 34595 1 92 . 2 . 2 5 5 G H21 H 1 5.409 0.000 . . . . . . B 13 G H21 . 34595 1 93 . 2 . 2 5 5 G H22 H 1 7.266 0.000 . . . . . . B 13 G H22 . 34595 1 94 . 2 . 2 6 6 U H1' H 1 5.403 0.003 . . . . . . B 14 U H1' . 34595 1 95 . 2 . 2 6 6 U H2' H 1 4.609 0.006 . . . . . . B 14 U H2' . 34595 1 96 . 2 . 2 6 6 U H3 H 1 13.217 0.000 . . . . . . B 14 U H3 . 34595 1 97 . 2 . 2 6 6 U H4' H 1 4.440 0.007 . . . . . . B 14 U H4' . 34595 1 98 . 2 . 2 6 6 U H5 H 1 5.144 0.000 . . . . . . B 14 U H5 . 34595 1 99 . 2 . 2 6 6 U H6 H 1 7.776 0.007 . . . . . . B 14 U H6 . 34595 1 100 . 2 . 2 7 7 A H1' H 1 6.013 0.002 . . . . . . B 15 A H1' . 34595 1 101 . 2 . 2 7 7 A H2 H 1 7.117 0.004 . . . . . . B 15 A H2 . 34595 1 102 . 2 . 2 7 7 A H2' H 1 4.589 0.009 . . . . . . B 15 A H2' . 34595 1 103 . 2 . 2 7 7 A H3' H 1 4.730 0.003 . . . . . . B 15 A H3' . 34595 1 104 . 2 . 2 7 7 A H4' H 1 4.486 0.003 . . . . . . B 15 A H4' . 34595 1 105 . 2 . 2 7 7 A H8 H 1 8.121 0.005 . . . . . . B 15 A H8 . 34595 1 106 . 2 . 2 7 7 A H61 H 1 6.540 0.000 . . . . . . B 15 A H61 . 34595 1 107 . 2 . 2 7 7 A H62 H 1 8.003 0.000 . . . . . . B 15 A H62 . 34595 1 108 . 2 . 2 8 8 G H1 H 1 13.465 0.001 . . . . . . B 16 G H1 . 34595 1 109 . 2 . 2 8 8 G H1' H 1 5.782 0.006 . . . . . . B 16 G H1' . 34595 1 110 . 2 . 2 8 8 G H2' H 1 3.928 0.002 . . . . . . B 16 G H2' . 34595 1 111 . 2 . 2 8 8 G H3' H 1 4.267 0.000 . . . . . . B 16 G H3' . 34595 1 112 . 2 . 2 8 8 G H4' H 1 4.210 0.000 . . . . . . B 16 G H4' . 34595 1 113 . 2 . 2 8 8 G H8 H 1 7.456 0.004 . . . . . . B 16 G H8 . 34595 1 stop_ save_