################################### # 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 36422 _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' 1 $sample_1 isotropic 36422 1 2 '2D 1H-1H HOHAHA' 1 $sample_1 isotropic 36422 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 U H1' H 1 5.722 0.0007 . 1 . . . . A 17 U H1' . 36422 1 2 . 1 . 1 1 1 U H2' H 1 4.551 0.0012 . 1 . . . . A 17 U H2' . 36422 1 3 . 1 . 1 1 1 U H3' H 1 4.598 0.0022 . 1 . . . . A 17 U H3' . 36422 1 4 . 1 . 1 1 1 U H4' H 1 4.378 0.0005 . 1 . . . . A 17 U H4' . 36422 1 5 . 1 . 1 1 1 U H5 H 1 5.911 0.000 . 1 . . . . A 17 U H5 . 36422 1 6 . 1 . 1 1 1 U H5' H 1 4.051 0.000 . 1 . . . . A 17 U H5' . 36422 1 7 . 1 . 1 1 1 U H5'' H 1 3.926 0.000 . 1 . . . . A 17 U H5'' . 36422 1 8 . 1 . 1 1 1 U H6 H 1 8.143 0.0012 . 1 . . . . A 17 U H6 . 36422 1 9 . 1 . 1 2 2 U H1' H 1 5.770 0.001 . 1 . . . . A 18 U H1' . 36422 1 10 . 1 . 1 2 2 U H2' H 1 4.682 0.0012 . 1 . . . . A 18 U H2' . 36422 1 11 . 1 . 1 2 2 U H3' H 1 4.214 0.0008 . 1 . . . . A 18 U H3' . 36422 1 12 . 1 . 1 2 2 U H5 H 1 5.727 0.000 . 1 . . . . A 18 U H5 . 36422 1 13 . 1 . 1 2 2 U H6 H 1 8.053 0.0013 . 1 . . . . A 18 U H6 . 36422 1 14 . 1 . 1 3 3 G H1 H 1 12.110 0.0023 . 1 . . . . A 19 G H1 . 36422 1 15 . 1 . 1 3 3 G H1' H 1 5.778 0.0008 . 1 . . . . A 19 G H1' . 36422 1 16 . 1 . 1 3 3 G H2' H 1 4.537 0.000 . 1 . . . . A 19 G H2' . 36422 1 17 . 1 . 1 3 3 G H3' H 1 4.659 0.0025 . 1 . . . . A 19 G H3' . 36422 1 18 . 1 . 1 3 3 G H22 H 1 6.120 0.000 . 1 . . . . A 19 G H22 . 36422 1 19 . 1 . 1 4 4 G H1 H 1 13.150 0.0038 . 1 . . . . A 20 G H1 . 36422 1 20 . 1 . 1 4 4 G H1' H 1 5.636 0.0011 . 1 . . . . A 20 G H1' . 36422 1 21 . 1 . 1 4 4 G H2' H 1 4.345 0.0025 . 1 . . . . A 20 G H2' . 36422 1 22 . 1 . 1 4 4 G H3' H 1 4.405 0.0005 . 1 . . . . A 20 G H3' . 36422 1 23 . 1 . 1 4 4 G H22 H 1 6.158 0.000 . 1 . . . . A 20 G H22 . 36422 1 24 . 1 . 1 5 5 U H1' H 1 5.772 0.0022 . 1 . . . . A 21 U H1' . 36422 1 25 . 1 . 1 5 5 U H5 H 1 5.207 0.0015 . 1 . . . . A 21 U H5 . 36422 1 26 . 1 . 1 5 5 U H6 H 1 7.501 0.0027 . 1 . . . . A 21 U H6 . 36422 1 27 . 1 . 1 6 6 U H1' H 1 5.905 0.0026 . 1 . . . . A 22 U H1' . 36422 1 28 . 1 . 1 6 6 U H2' H 1 4.450 0.0009 . 1 . . . . A 22 U H2' . 36422 1 29 . 1 . 1 6 6 U H5 H 1 5.828 0.000 . 1 . . . . A 22 U H5 . 36422 1 30 . 1 . 1 6 6 U H6 H 1 7.884 0.0008 . 1 . . . . A 22 U H6 . 36422 1 31 . 1 . 1 7 7 U H1' H 1 5.597 0.0019 . 1 . . . . A 23 U H1' . 36422 1 32 . 1 . 1 7 7 U H2' H 1 4.148 0.003 . 1 . . . . A 23 U H2' . 36422 1 33 . 1 . 1 7 7 U H3' H 1 4.416 0.0015 . 1 . . . . A 23 U H3' . 36422 1 34 . 1 . 1 7 7 U H5 H 1 5.842 0.000 . 1 . . . . A 23 U H5 . 36422 1 35 . 1 . 1 7 7 U H6 H 1 7.633 0.0007 . 1 . . . . A 23 U H6 . 36422 1 36 . 1 . 1 8 8 G H1' H 1 5.291 0.0022 . 1 . . . . A 24 G H1' . 36422 1 37 . 1 . 1 8 8 G H2' H 1 4.220 0.0034 . 1 . . . . A 24 G H2' . 36422 1 38 . 1 . 1 8 8 G H3' H 1 4.737 0.001 . 1 . . . . A 24 G H3' . 36422 1 39 . 1 . 1 9 9 A H1' H 1 5.964 0.0023 . 1 . . . . A 25 A H1' . 36422 1 40 . 1 . 1 9 9 A H2 H 1 8.049 0.0027 . 1 . . . . A 25 A H2 . 36422 1 41 . 1 . 1 9 9 A H2' H 1 4.956 0.0038 . 1 . . . . A 25 A H2' . 36422 1 42 . 1 . 1 9 9 A H3' H 1 4.906 0.0058 . 1 . . . . A 25 A H3' . 36422 1 43 . 1 . 1 10 10 U H1' H 1 5.934 0.000 . 1 . . . . A 26 U H1' . 36422 1 44 . 1 . 1 10 10 U H2' H 1 4.475 0.000 . 1 . . . . A 26 U H2' . 36422 1 45 . 1 . 1 10 10 U H5 H 1 5.921 0.000 . 1 . . . . A 26 U H5 . 36422 1 46 . 1 . 1 10 10 U H6 H 1 7.945 0.000 . 1 . . . . A 26 U H6 . 36422 1 47 . 1 . 1 11 11 U H1' H 1 6.003 0.0021 . 1 . . . . A 27 U H1' . 36422 1 48 . 1 . 1 11 11 U H2' H 1 4.451 0.0014 . 1 . . . . A 27 U H2' . 36422 1 49 . 1 . 1 11 11 U H3' H 1 4.730 0.0037 . 1 . . . . A 27 U H3' . 36422 1 50 . 1 . 1 11 11 U H5 H 1 5.977 0.000 . 1 . . . . A 27 U H5 . 36422 1 51 . 1 . 1 11 11 U H6 H 1 7.943 0.0025 . 1 . . . . A 27 U H6 . 36422 1 52 . 1 . 1 12 12 C H1' H 1 5.390 0.0011 . 1 . . . . A 28 C H1' . 36422 1 53 . 1 . 1 12 12 C H2' H 1 4.414 0.0019 . 1 . . . . A 28 C H2' . 36422 1 54 . 1 . 1 12 12 C H3' H 1 4.562 0.0017 . 1 . . . . A 28 C H3' . 36422 1 55 . 1 . 1 12 12 C H5 H 1 5.584 0.0022 . 1 . . . . A 28 C H5 . 36422 1 56 . 1 . 1 12 12 C H6 H 1 7.776 0.0013 . 1 . . . . A 28 C H6 . 36422 1 57 . 1 . 1 12 12 C H41 H 1 8.291 0.002 . 1 . . . . A 28 C H41 . 36422 1 58 . 1 . 1 12 12 C H42 H 1 6.849 0.0036 . 1 . . . . A 28 C H42 . 36422 1 59 . 1 . 1 13 13 C H1' H 1 5.484 0.0009 . 1 . . . . A 29 C H1' . 36422 1 60 . 1 . 1 13 13 C H2' H 1 4.509 0.0023 . 1 . . . . A 29 C H2' . 36422 1 61 . 1 . 1 13 13 C H3' H 1 4.604 0.0021 . 1 . . . . A 29 C H3' . 36422 1 62 . 1 . 1 13 13 C H5 H 1 5.563 0.0038 . 1 . . . . A 29 C H5 . 36422 1 63 . 1 . 1 13 13 C H6 H 1 7.805 0.0026 . 1 . . . . A 29 C H6 . 36422 1 64 . 1 . 1 13 13 C H41 H 1 8.270 0.0019 . 1 . . . . A 29 C H41 . 36422 1 65 . 1 . 1 13 13 C H42 H 1 6.906 0.0013 . 1 . . . . A 29 C H42 . 36422 1 66 . 1 . 1 14 14 A H1' H 1 5.844 0.0012 . 1 . . . . A 30 A H1' . 36422 1 67 . 1 . 1 14 14 A H2 H 1 6.870 0.001 . 1 . . . . A 30 A H2 . 36422 1 68 . 1 . 1 14 14 A H2' H 1 4.536 0.0005 . 1 . . . . A 30 A H2' . 36422 1 69 . 1 . 1 14 14 A H3' H 1 4.684 0.0037 . 1 . . . . A 30 A H3' . 36422 1 70 . 1 . 1 15 15 A H1' H 1 5.768 0.0013 . 1 . . . . A 31 A H1' . 36422 1 71 . 1 . 1 15 15 A H2 H 1 7.720 0.0015 . 1 . . . . A 31 A H2 . 36422 1 72 . 1 . 1 15 15 A H2' H 1 4.338 0.0017 . 1 . . . . A 31 A H2' . 36422 1 73 . 1 . 1 15 15 A H3' H 1 4.506 0.0034 . 1 . . . . A 31 A H3' . 36422 1 74 . 1 . 1 16 16 G H1' H 1 5.545 0.0008 . 1 . . . . A 32 G H1' . 36422 1 75 . 1 . 1 16 16 G H2' H 1 4.126 0.0054 . 1 . . . . A 32 G H2' . 36422 1 76 . 1 . 1 16 16 G H3' H 1 4.179 0.001 . 1 . . . . A 32 G H3' . 36422 1 stop_ save_