################################### # 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 31204 _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 0.01 _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 NOESY' . . . 31204 1 2 '2D DQF-COSY' . . . 31204 1 3 '2D NOESY' . . . 31204 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 G H1 H 1 12.52 0.00 . 1 . . . . A 1 G H1 . 31204 1 2 . 1 . 1 1 1 G H1' H 1 5.649 0.00 . 1 . . . . A 1 G H1' . 31204 1 3 . 1 . 1 1 1 G H2' H 1 4.773 0.00 . 1 . . . . A 1 G H2' . 31204 1 4 . 1 . 1 1 1 G H3' H 1 4.637 0.00 . 1 . . . . A 1 G H3' . 31204 1 5 . 1 . 1 1 1 G H8 H 1 7.974 0.00 . 1 . . . . A 1 G H8 . 31204 1 6 . 1 . 1 2 2 A H1' H 1 6.052 0.00 . 1 . . . . A 2 A H1' . 31204 1 7 . 1 . 1 2 2 A H2 H 1 7.827 0.00 . 1 . . . . A 2 A H2 . 31204 1 8 . 1 . 1 2 2 A H2' H 1 4.497 0.00 . 1 . . . . A 2 A H2' . 31204 1 9 . 1 . 1 2 2 A H3' H 1 4.783 0.00 . 1 . . . . A 2 A H3' . 31204 1 10 . 1 . 1 2 2 A H4' H 1 4.545 0.00 . 1 . . . . A 2 A H4' . 31204 1 11 . 1 . 1 2 2 A H8 H 1 8.182 0.00 . 1 . . . . A 2 A H8 . 31204 1 12 . 1 . 1 3 3 C H1' H 1 5.441 0.00 . 1 . . . . A 3 C H1' . 31204 1 13 . 1 . 1 3 3 C H2' H 1 4.333 0.00 . 1 . . . . A 3 C H2' . 31204 1 14 . 1 . 1 3 3 C H3' H 1 4.538 0.00 . 1 . . . . A 3 C H3' . 31204 1 15 . 1 . 1 3 3 C H4' H 1 4.415 0.00 . 1 . . . . A 3 C H4' . 31204 1 16 . 1 . 1 3 3 C H5 H 1 5.186 0.00 . 1 . . . . A 3 C H5 . 31204 1 17 . 1 . 1 3 3 C H6 H 1 7.641 0.00 . 1 . . . . A 3 C H6 . 31204 1 18 . 1 . 1 3 3 C H41 H 1 8.221 0.00 . 1 . . . . A 3 C H41 . 31204 1 19 . 1 . 1 3 3 C H42 H 1 6.986 0.00 . 1 . . . . A 3 C H42 . 31204 1 20 . 1 . 1 4 4 A H1' H 1 5.896 0.00 . 1 . . . . A 4 A H1' . 31204 1 21 . 1 . 1 4 4 A H2 H 1 7.055 0.00 . 1 . . . . A 4 A H2 . 31204 1 22 . 1 . 1 4 4 A H2' H 1 4.601 0.00 . 1 . . . . A 4 A H2' . 31204 1 23 . 1 . 1 4 4 A H4' H 1 4.488 0.00 . 1 . . . . A 4 A H4' . 31204 1 24 . 1 . 1 4 4 A H8 H 1 7.968 0.00 . 1 . . . . A 4 A H8 . 31204 1 25 . 1 . 1 5 5 G H1 H 1 13.33 0.00 . 1 . . . . A 5 G H1 . 31204 1 26 . 1 . 1 5 5 G H1' H 1 5.563 0.00 . 1 . . . . A 5 G H1' . 31204 1 27 . 1 . 1 5 5 G H2' H 1 4.316 0.00 . 1 . . . . A 5 G H2' . 31204 1 28 . 1 . 1 5 5 G H3' H 1 4.418 0.00 . 1 . . . . A 5 G H3' . 31204 1 29 . 1 . 1 5 5 G H4' H 1 4.495 0.00 . 1 . . . . A 5 G H4' . 31204 1 30 . 1 . 1 5 5 G H8 H 1 7.218 0.00 . 1 . . . . A 5 G H8 . 31204 1 31 . 1 . 1 6 6 C H1' H 1 5.429 0.00 . 1 . . . . A 6 C H1' . 31204 1 32 . 1 . 1 6 6 C H2' H 1 4.240 0.00 . 1 . . . . A 6 C H2' . 31204 1 33 . 1 . 1 6 6 C H5 H 1 5.092 0.00 . 1 . . . . A 6 C H5 . 31204 1 34 . 1 . 1 6 6 C H5' H 1 4.064 0.00 . 1 . . . . A 6 C H5' . 31204 1 35 . 1 . 1 6 6 C H6 H 1 7.409 0.00 . 1 . . . . A 6 C H6 . 31204 1 36 . 1 . 1 6 6 C H41 H 1 8.437 0.00 . 1 . . . . A 6 C H41 . 31204 1 37 . 1 . 1 6 6 C H42 H 1 6.740 0.00 . 1 . . . . A 6 C H42 . 31204 1 38 . 1 . 1 7 7 A H1' H 1 6.004 0.00 . 1 . . . . A 7 A H1' . 31204 1 39 . 1 . 1 7 7 A H2 H 1 7.837 0.00 . 1 . . . . A 7 A H2 . 31204 1 40 . 1 . 1 7 7 A H2' H 1 4.626 0.00 . 1 . . . . A 7 A H2' . 31204 1 41 . 1 . 1 7 7 A H4' H 1 4.509 0.00 . 1 . . . . A 7 A H4' . 31204 1 42 . 1 . 1 7 7 A H8 H 1 8.182 0.00 . 1 . . . . A 7 A H8 . 31204 1 43 . 1 . 1 8 8 G H1 H 1 13.33 0.00 . 1 . . . . A 8 G H1 . 31204 1 44 . 1 . 1 8 8 G H1' H 1 5.496 0.00 . 1 . . . . A 8 G H1' . 31204 1 45 . 1 . 1 8 8 G H2' H 1 4.501 0.00 . 1 . . . . A 8 G H2' . 31204 1 46 . 1 . 1 8 8 G H3' H 1 4.402 0.00 . 1 . . . . A 8 G H3' . 31204 1 47 . 1 . 1 8 8 G H8 H 1 7.325 0.00 . 1 . . . . A 8 G H8 . 31204 1 48 . 1 . 1 9 9 C H1' H 1 5.493 0.00 . 1 . . . . A 9 C H1' . 31204 1 49 . 1 . 1 9 9 C H2' H 1 4.322 0.00 . 1 . . . . A 9 C H2' . 31204 1 50 . 1 . 1 9 9 C H3' H 1 4.485 0.00 . 1 . . . . A 9 C H3' . 31204 1 51 . 1 . 1 9 9 C H5 H 1 5.081 0.00 . 1 . . . . A 9 C H5 . 31204 1 52 . 1 . 1 9 9 C H6 H 1 7.781 0.00 . 1 . . . . A 9 C H6 . 31204 1 53 . 1 . 1 9 9 C H41 H 1 8.358 0.00 . 1 . . . . A 9 C H41 . 31204 1 54 . 1 . 1 9 9 C H42 H 1 6.812 0.00 . 1 . . . . A 9 C H42 . 31204 1 55 . 1 . 1 10 10 U H1' H 1 5.518 0.00 . 1 . . . . A 10 U H1' . 31204 1 56 . 1 . 1 10 10 U H2' H 1 4.718 0.00 . 1 . . . . A 10 U H2' . 31204 1 57 . 1 . 1 10 10 U H3 H 1 13.44 0.00 . 1 . . . . A 10 U H3 . 31204 1 58 . 1 . 1 10 10 U H3' H 1 4.623 0.00 . 1 . . . . A 10 U H3' . 31204 1 59 . 1 . 1 10 10 U H5 H 1 5.336 0.00 . 1 . . . . A 10 U H5 . 31204 1 60 . 1 . 1 10 10 U H6 H 1 7.926 0.00 . 1 . . . . A 10 U H6 . 31204 1 61 . 1 . 1 11 11 G H1 H 1 12.56 0.00 . 1 . . . . A 11 G H1 . 31204 1 62 . 1 . 1 11 11 G H1' H 1 5.783 0.00 . 1 . . . . A 11 G H1' . 31204 1 63 . 1 . 1 11 11 G H2' H 1 4.428 0.00 . 1 . . . . A 11 G H2' . 31204 1 64 . 1 . 1 11 11 G H3' H 1 4.581 0.00 . 1 . . . . A 11 G H3' . 31204 1 65 . 1 . 1 11 11 G H4' H 1 4.483 0.00 . 1 . . . . A 11 G H4' . 31204 1 66 . 1 . 1 11 11 G H8 H 1 7.751 0.00 . 1 . . . . A 11 G H8 . 31204 1 67 . 1 . 1 12 12 U H1' H 1 5.484 0.00 . 1 . . . . A 12 U H1' . 31204 1 68 . 1 . 1 12 12 U H2' H 1 4.210 0.00 . 1 . . . . A 12 U H2' . 31204 1 69 . 1 . 1 12 12 U H3 H 1 14.46 0.00 . 1 . . . . A 12 U H3 . 31204 1 70 . 1 . 1 12 12 U H3' H 1 4.473 0.00 . 1 . . . . A 12 U H3' . 31204 1 71 . 1 . 1 12 12 U H4' H 1 4.389 0.00 . 1 . . . . A 12 U H4' . 31204 1 72 . 1 . 1 12 12 U H5 H 1 5.121 0.00 . 1 . . . . A 12 U H5 . 31204 1 73 . 1 . 1 12 12 U H6 H 1 7.798 0.00 . 1 . . . . A 12 U H6 . 31204 1 74 . 1 . 1 13 13 C H1' H 1 5.842 0.00 . 1 . . . . A 13 C H1' . 31204 1 75 . 1 . 1 13 13 C H2' H 1 3.943 0.00 . 1 . . . . A 13 C H2' . 31204 1 76 . 1 . 1 13 13 C H3' H 1 4.178 0.00 . 1 . . . . A 13 C H3' . 31204 1 77 . 1 . 1 13 13 C H5 H 1 5.641 0.00 . 1 . . . . A 13 C H5 . 31204 1 78 . 1 . 1 13 13 C H6 H 1 7.760 0.00 . 1 . . . . A 13 C H6 . 31204 1 79 . 1 . 1 13 13 C H41 H 1 8.429 0.00 . 1 . . . . A 13 C H41 . 31204 1 80 . 1 . 1 13 13 C H42 H 1 7.298 0.00 . 1 . . . . A 13 C H42 . 31204 1 81 . 3 . 2 1 1 MQC H1 H 1 8.708 0.00 . 1 . . . . A 101 MQC H1 . 31204 1 82 . 3 . 2 1 1 MQC H15 H 1 2.473 0.00 . 1 . . . . A 101 MQC H15 . 31204 1 83 . 3 . 2 1 1 MQC H16 H 1 2.473 0.00 . 1 . . . . A 101 MQC H16 . 31204 1 84 . 3 . 2 1 1 MQC H17 H 1 2.473 0.00 . 1 . . . . A 101 MQC H17 . 31204 1 85 . 3 . 2 1 1 MQC H18 H 1 3.773 0.00 . 1 . . . . A 101 MQC H18 . 31204 1 86 . 3 . 2 1 1 MQC H19 H 1 3.773 0.00 . 1 . . . . A 101 MQC H19 . 31204 1 87 . 3 . 2 1 1 MQC H2 H 1 8.034 0.00 . 1 . . . . A 101 MQC H2 . 31204 1 88 . 3 . 2 1 1 MQC H20 H 1 3.773 0.00 . 1 . . . . A 101 MQC H20 . 31204 1 89 . 3 . 2 1 1 MQC H3 H 1 7.773 0.00 . 1 . . . . A 101 MQC H3 . 31204 1 90 . 3 . 2 1 1 MQC H4 H 1 6.692 0.00 . 1 . . . . A 101 MQC H4 . 31204 1 91 . 3 . 2 1 1 MQC H5 H 1 6.878 0.00 . 1 . . . . A 101 MQC H5 . 31204 1 92 . 3 . 2 1 1 MQC H6 H 1 6.917 0.00 . 1 . . . . A 101 MQC H6 . 31204 1 93 . 3 . 2 1 1 MQC H7 H 1 7.377 0.00 . 1 . . . . A 101 MQC H7 . 31204 1 94 . 3 . 2 1 1 MQC H8 H 1 6.927 0.00 . 1 . . . . A 101 MQC H8 . 31204 1 stop_ save_