################################### # 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 31189 _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' . . . 31189 1 2 '2D DQF-COSY' . . . 31189 1 3 '2D NOESY' . . . 31189 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 12.656 0.00 . 1 . . . . A 1 G H1 . 31189 1 2 . 1 . 1 1 1 G H1' H 1 5.670 0.00 . 1 . . . . A 1 G H1' . 31189 1 3 . 1 . 1 1 1 G H2' H 1 4.813 0.00 . 1 . . . . A 1 G H2' . 31189 1 4 . 1 . 1 1 1 G H3' H 1 4.654 0.00 . 1 . . . . A 1 G H3' . 31189 1 5 . 1 . 1 1 1 G H4' H 1 4.390 0.00 . 1 . . . . A 1 G H4' . 31189 1 6 . 1 . 1 1 1 G H5'' H 1 3.927 0.00 . 1 . . . . A 1 G H5'' . 31189 1 7 . 1 . 1 1 1 G H8 H 1 8.031 0.00 . 1 . . . . A 1 G H8 . 31189 1 8 . 1 . 1 2 2 A H1' H 1 6.063 0.00 . 1 . . . . A 2 A H1' . 31189 1 9 . 1 . 1 2 2 A H2 H 1 7.823 0.00 . 1 . . . . A 2 A H2 . 31189 1 10 . 1 . 1 2 2 A H2' H 1 4.524 0.00 . 1 . . . . A 2 A H2' . 31189 1 11 . 1 . 1 2 2 A H3' H 1 4.756 0.00 . 1 . . . . A 2 A H3' . 31189 1 12 . 1 . 1 2 2 A H8 H 1 8.154 0.00 . 1 . . . . A 2 A H8 . 31189 1 13 . 1 . 1 3 3 C H1' H 1 5.428 0.00 . 1 . . . . A 3 C H1' . 31189 1 14 . 1 . 1 3 3 C H2' H 1 4.331 0.00 . 1 . . . . A 3 C H2' . 31189 1 15 . 1 . 1 3 3 C H3' H 1 4.495 0.00 . 1 . . . . A 3 C H3' . 31189 1 16 . 1 . 1 3 3 C H5 H 1 5.209 0.00 . 1 . . . . A 3 C H5 . 31189 1 17 . 1 . 1 3 3 C H6 H 1 7.585 0.00 . 1 . . . . A 3 C H6 . 31189 1 18 . 1 . 1 3 3 C H41 H 1 8.317 0.00 . 1 . . . . A 3 C H41 . 31189 1 19 . 1 . 1 3 3 C H42 H 1 6.976 0.00 . 1 . . . . A 3 C H42 . 31189 1 20 . 1 . 1 4 4 A H1' H 1 5.893 0.00 . 1 . . . . A 4 A H1' . 31189 1 21 . 1 . 1 4 4 A H2 H 1 7.054 0.00 . 1 . . . . A 4 A H2 . 31189 1 22 . 1 . 1 4 4 A H2' H 1 4.557 0.00 . 1 . . . . A 4 A H2' . 31189 1 23 . 1 . 1 4 4 A H3' H 1 4.715 0.00 . 1 . . . . A 4 A H3' . 31189 1 24 . 1 . 1 4 4 A H4' H 1 4.487 0.00 . 1 . . . . A 4 A H4' . 31189 1 25 . 1 . 1 4 4 A H8 H 1 7.964 0.00 . 1 . . . . A 4 A H8 . 31189 1 26 . 1 . 1 5 5 G H1 H 1 13.501 0.01 . . . . . . A 5 G H1 . 31189 1 27 . 1 . 1 5 5 G H1' H 1 5.612 0.00 . 1 . . . . A 5 G H1' . 31189 1 28 . 1 . 1 5 5 G H2' H 1 4.340 0.00 . 1 . . . . A 5 G H2' . 31189 1 29 . 1 . 1 5 5 G H3' H 1 4.437 0.00 . 1 . . . . A 5 G H3' . 31189 1 30 . 1 . 1 5 5 G H8 H 1 7.270 0.00 . 1 . . . . A 5 G H8 . 31189 1 31 . 1 . 1 6 6 C H1' H 1 5.496 0.00 . 1 . . . . A 6 C H1' . 31189 1 32 . 1 . 1 6 6 C H2' H 1 4.276 0.00 . 1 . . . . A 6 C H2' . 31189 1 33 . 1 . 1 6 6 C H3' H 1 4.305 0.00 . 1 . . . . A 6 C H3' . 31189 1 34 . 1 . 1 6 6 C H5 H 1 5.134 0.00 . 1 . . . . A 6 C H5 . 31189 1 35 . 1 . 1 6 6 C H6 H 1 7.447 0.00 . 1 . . . . A 6 C H6 . 31189 1 36 . 1 . 1 6 6 C H41 H 1 6.688 0.00 . 1 . . . . A 6 C H41 . 31189 1 37 . 1 . 1 6 6 C H42 H 1 8.372 0.00 . 1 . . . . A 6 C H42 . 31189 1 38 . 1 . 1 7 7 U H1' H 1 5.510 0.00 . 1 . . . . A 7 U H1' . 31189 1 39 . 1 . 1 7 7 U H2' H 1 4.261 0.00 . 1 . . . . A 7 U H2' . 31189 1 40 . 1 . 1 7 7 U H5 H 1 5.446 0.00 . 1 . . . . A 7 U H5 . 31189 1 41 . 1 . 1 7 7 U H6 H 1 7.594 0.00 . 1 . . . . A 7 U H6 . 31189 1 42 . 1 . 1 8 8 G H1 H 1 13.290 0.00 . 1 . . . . A 8 G H1 . 31189 1 43 . 1 . 1 8 8 G H1' H 1 5.715 0.00 . 1 . . . . A 8 G H1' . 31189 1 44 . 1 . 1 8 8 G H2' H 1 4.557 0.00 . 1 . . . . A 8 G H2' . 31189 1 45 . 1 . 1 8 8 G H3' H 1 4.612 0.00 . 1 . . . . A 8 G H3' . 31189 1 46 . 1 . 1 8 8 G H8 H 1 7.803 0.00 . 1 . . . . A 8 G H8 . 31189 1 47 . 1 . 1 9 9 C H1' H 1 5.534 0.00 . 1 . . . . A 9 C H1' . 31189 1 48 . 1 . 1 9 9 C H2' H 1 4.374 0.00 . 1 . . . . A 9 C H2' . 31189 1 49 . 1 . 1 9 9 C H3' H 1 4.442 0.00 . 1 . . . . A 9 C H3' . 31189 1 50 . 1 . 1 9 9 C H5 H 1 5.230 0.00 . 1 . . . . A 9 C H5 . 31189 1 51 . 1 . 1 9 9 C H6 H 1 7.723 0.00 . 1 . . . . A 9 C H6 . 31189 1 52 . 1 . 1 9 9 C H41 H 1 8.614 0.00 . 1 . . . . A 9 C H41 . 31189 1 53 . 1 . 1 9 9 C H42 H 1 6.874 0.00 . 1 . . . . A 9 C H42 . 31189 1 54 . 1 . 1 10 10 U H1' H 1 5.539 0.00 . 1 . . . . A 10 U H1' . 31189 1 55 . 1 . 1 10 10 U H2' H 1 4.649 0.00 . 1 . . . . A 10 U H2' . 31189 1 56 . 1 . 1 10 10 U H3 H 1 13.614 0.00 . 1 . . . . A 10 U H3 . 31189 1 57 . 1 . 1 10 10 U H3' H 1 4.608 0.00 . 1 . . . . A 10 U H3' . 31189 1 58 . 1 . 1 10 10 U H4' H 1 4.559 0.00 . 1 . . . . A 10 U H4' . 31189 1 59 . 1 . 1 10 10 U H5 H 1 5.415 0.00 . 1 . . . . A 10 U H5 . 31189 1 60 . 1 . 1 10 10 U H5'' H 1 4.109 0.00 . 1 . . . . A 10 U H5'' . 31189 1 61 . 1 . 1 10 10 U H6 H 1 7.925 0.00 . 1 . . . . A 10 U H6 . 31189 1 62 . 1 . 1 11 11 G H1 H 1 12.648 0.00 . 1 . . . . A 11 G H1 . 31189 1 63 . 1 . 1 11 11 G H1' H 1 5.782 0.00 . 1 . . . . A 11 G H1' . 31189 1 64 . 1 . 1 11 11 G H2' H 1 4.431 0.00 . 1 . . . . A 11 G H2' . 31189 1 65 . 1 . 1 11 11 G H3' H 1 4.563 0.00 . 1 . . . . A 11 G H3' . 31189 1 66 . 1 . 1 11 11 G H8 H 1 7.754 0.00 . 1 . . . . A 11 G H8 . 31189 1 67 . 1 . 1 12 12 U H1' H 1 5.489 0.00 . 1 . . . . A 12 U H1' . 31189 1 68 . 1 . 1 12 12 U H2' H 1 4.214 0.00 . 1 . . . . A 12 U H2' . 31189 1 69 . 1 . 1 12 12 U H3 H 1 14.641 0.00 . 1 . . . . A 12 U H3 . 31189 1 70 . 1 . 1 12 12 U H3' H 1 4.466 0.00 . 1 . . . . A 12 U H3' . 31189 1 71 . 1 . 1 12 12 U H4' H 1 4.555 0.00 . 1 . . . . A 12 U H4' . 31189 1 72 . 1 . 1 12 12 U H5 H 1 5.110 0.00 . 1 . . . . A 12 U H5 . 31189 1 73 . 1 . 1 12 12 U H5' H 1 4.054 0.00 . 1 . . . . A 12 U H5' . 31189 1 74 . 1 . 1 12 12 U H5'' H 1 4.380 0.00 . 1 . . . . A 12 U H5'' . 31189 1 75 . 1 . 1 12 12 U H6 H 1 7.786 0.00 . 1 . . . . A 12 U H6 . 31189 1 76 . 1 . 1 13 13 C H1' H 1 5.829 0.00 . 1 . . . . A 13 C H1' . 31189 1 77 . 1 . 1 13 13 C H2' H 1 3.951 0.00 . 1 . . . . A 13 C H2' . 31189 1 78 . 1 . 1 13 13 C H3' H 1 4.151 0.00 . 1 . . . . A 13 C H3' . 31189 1 79 . 1 . 1 13 13 C H5 H 1 5.607 0.00 . 1 . . . . A 13 C H5 . 31189 1 80 . 1 . 1 13 13 C H6 H 1 7.711 0.00 . 1 . . . . A 13 C H6 . 31189 1 81 . 1 . 1 13 13 C H41 H 1 8.456 0.00 . 1 . . . . A 13 C H41 . 31189 1 82 . 1 . 1 13 13 C H42 H 1 7.088 0.00 . 1 . . . . A 13 C H42 . 31189 1 83 . 3 . 2 1 1 A1AZM H1 H 1 7.238 0.00 . 1 . . . . B 101 A1AZM H1 . 31189 1 84 . 3 . 2 1 1 A1AZM H2 H 1 7.238 0.00 . 1 . . . . B 101 A1AZM H2 . 31189 1 85 . 3 . 2 1 1 A1AZM H3 H 1 7.321 0.00 . 1 . . . . B 101 A1AZM H3 . 31189 1 86 . 3 . 2 1 1 A1AZM H4 H 1 7.321 0.00 . 1 . . . . B 101 A1AZM H4 . 31189 1 87 . 3 . 2 1 1 A1AZM H5 H 1 8.012 0.00 . 1 . . . . B 101 A1AZM H5 . 31189 1 88 . 3 . 2 1 1 A1AZM H6 H 1 8.012 0.00 . 1 . . . . B 101 A1AZM H6 . 31189 1 89 . 3 . 2 1 1 A1AZM H7 H 1 7.301 0.00 . 1 . . . . B 101 A1AZM H7 . 31189 1 90 . 3 . 2 1 1 A1AZM H8 H 1 7.301 0.00 . 1 . . . . B 101 A1AZM H8 . 31189 1 stop_ save_