################################### # 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 36569 _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 36569 1 2 '2D 1H-1H HOHAHA' 1 $sample_1 isotropic 36569 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 A H1' H 1 5.954 0.0012 . 1 . . . . A 54 A H1' . 36569 1 2 . 1 . 1 1 1 A H2 H 1 8.088 0.0031 . 1 . . . . A 54 A H2 . 36569 1 3 . 1 . 1 1 1 A H2' H 1 4.828 0.0015 . 1 . . . . A 54 A H2' . 36569 1 4 . 1 . 1 1 1 A H3' H 1 4.590 0.0036 . 1 . . . . A 54 A H3' . 36569 1 5 . 1 . 1 1 1 A H4' H 1 4.410 0.0005 . 1 . . . . A 54 A H4' . 36569 1 6 . 1 . 1 1 1 A H5' H 1 4.112 0.0095 . 1 . . . . A 54 A H5' . 36569 1 7 . 1 . 1 1 1 A H5'' H 1 3.962 0.0015 . 1 . . . . A 54 A H5'' . 36569 1 8 . 1 . 1 1 1 A H8 H 1 8.456 0.000 . 1 . . . . A 54 A H8 . 36569 1 9 . 1 . 1 2 2 C H1' H 1 5.463 0.0012 . 1 . . . . A 55 C H1' . 36569 1 10 . 1 . 1 2 2 C H5 H 1 5.309 0.0043 . 1 . . . . A 55 C H5 . 36569 1 11 . 1 . 1 2 2 C H6 H 1 7.704 0.0028 . 1 . . . . A 55 C H6 . 36569 1 12 . 1 . 1 2 2 C H41 H 1 8.404 0.0014 . 1 . . . . A 55 C H41 . 36569 1 13 . 1 . 1 2 2 C H42 H 1 6.950 0.0014 . 1 . . . . A 55 C H42 . 36569 1 14 . 1 . 1 3 3 U H1' H 1 5.540 0.0019 . 1 . . . . A 56 U H1' . 36569 1 15 . 1 . 1 3 3 U H3 H 1 14.070 0.0025 . 1 . . . . A 56 U H3 . 36569 1 16 . 1 . 1 3 3 U H5 H 1 5.341 0.0015 . 1 . . . . A 56 U H5 . 36569 1 17 . 1 . 1 3 3 U H6 H 1 7.881 0.0031 . 1 . . . . A 56 U H6 . 36569 1 18 . 1 . 1 4 4 C H1' H 1 5.392 0.0016 . 1 . . . . A 57 C H1' . 36569 1 19 . 1 . 1 4 4 C H5 H 1 5.365 0.0047 . 1 . . . . A 57 C H5 . 36569 1 20 . 1 . 1 4 4 C H6 H 1 7.536 0.0033 . 1 . . . . A 57 C H6 . 36569 1 21 . 1 . 1 4 4 C H41 H 1 7.887 0.0028 . 1 . . . . A 57 C H41 . 36569 1 22 . 1 . 1 4 4 C H42 H 1 6.469 0.0026 . 1 . . . . A 57 C H42 . 36569 1 23 . 1 . 1 5 5 G H1' H 1 5.461 0.0027 . 1 . . . . A 58 G H1' . 36569 1 24 . 1 . 1 5 5 G H2' H 1 4.941 0.0035 . 1 . . . . A 58 G H2' . 36569 1 25 . 1 . 1 5 5 G H8 H 1 7.984 0.000 . 1 . . . . A 58 G H8 . 36569 1 26 . 1 . 1 6 6 A H1' H 1 5.688 0.0012 . 1 . . . . A 59 A H1' . 36569 1 27 . 1 . 1 6 6 A H2 H 1 7.456 0.0005 . 1 . . . . A 59 A H2 . 36569 1 28 . 1 . 1 6 6 A H8 H 1 8.126 0.000 . 1 . . . . A 59 A H8 . 36569 1 29 . 1 . 1 7 7 A H1' H 1 5.587 0.000 . 1 . . . . A 60 A H1' . 36569 1 30 . 1 . 1 7 7 A H8 H 1 7.887 0.000 . 1 . . . . A 60 A H8 . 36569 1 31 . 1 . 1 8 8 A H1' H 1 5.585 0.0005 . 1 . . . . A 61 A H1' . 36569 1 32 . 1 . 1 8 8 A H2 H 1 7.895 0.000 . 1 . . . . A 61 A H2 . 36569 1 33 . 1 . 1 8 8 A H8 H 1 7.700 0.000 . 1 . . . . A 61 A H8 . 36569 1 34 . 1 . 1 9 9 G H1 H 1 12.290 0.0025 . 1 . . . . A 62 G H1 . 36569 1 35 . 1 . 1 9 9 G H1' H 1 5.190 0.0005 . 1 . . . . A 62 G H1' . 36569 1 36 . 1 . 1 9 9 G H8 H 1 6.918 0.000 . 1 . . . . A 62 G H8 . 36569 1 37 . 1 . 1 10 10 A H1' H 1 5.836 0.0005 . 1 . . . . A 63 A H1' . 36569 1 38 . 1 . 1 10 10 A H2 H 1 7.062 0.0007 . 1 . . . . A 63 A H2 . 36569 1 39 . 1 . 1 10 10 A H8 H 1 7.602 0.000 . 1 . . . . A 63 A H8 . 36569 1 40 . 1 . 1 11 11 A H1' H 1 5.859 0.001 . 1 . . . . A 64 A H1' . 36569 1 41 . 1 . 1 11 11 A H2 H 1 7.725 0.0013 . 1 . . . . A 64 A H2 . 36569 1 42 . 1 . 1 11 11 A H2' H 1 4.529 0.0031 . 1 . . . . A 64 A H2' . 36569 1 43 . 1 . 1 11 11 A H3' H 1 4.330 0.0005 . 1 . . . . A 64 A H3' . 36569 1 44 . 1 . 1 11 11 A H8 H 1 7.647 0.000 . 1 . . . . A 64 A H8 . 36569 1 45 . 1 . 1 12 12 C H1' H 1 5.471 0.0015 . 1 . . . . A 65 C H1' . 36569 1 46 . 1 . 1 12 12 C H2' H 1 4.400 0.0019 . 1 . . . . A 65 C H2' . 36569 1 47 . 1 . 1 12 12 C H3' H 1 4.170 0.0012 . 1 . . . . A 65 C H3' . 36569 1 48 . 1 . 1 12 12 C H5 H 1 5.139 0.0009 . 1 . . . . A 65 C H5 . 36569 1 49 . 1 . 1 12 12 C H6 H 1 7.227 0.0022 . 1 . . . . A 65 C H6 . 36569 1 50 . 1 . 1 12 12 C H42 H 1 6.901 0.000 . 1 . . . . A 65 C H42 . 36569 1 51 . 1 . 1 13 13 A H1' H 1 6.031 0.0035 . 1 . . . . A 66 A H1' . 36569 1 52 . 1 . 1 13 13 A H2 H 1 7.963 0.000 . 1 . . . . A 66 A H2 . 36569 1 53 . 1 . 1 13 13 A H2' H 1 4.674 0.0027 . 1 . . . . A 66 A H2' . 36569 1 54 . 1 . 1 13 13 A H8 H 1 8.284 0.000 . 1 . . . . A 66 A H8 . 36569 1 55 . 1 . 1 14 14 U H1' H 1 5.459 0.0046 . 1 . . . . A 67 U H1' . 36569 1 56 . 1 . 1 14 14 U H2' H 1 4.066 0.005 . 1 . . . . A 67 U H2' . 36569 1 57 . 1 . 1 14 14 U H3' H 1 4.489 0.001 . 1 . . . . A 67 U H3' . 36569 1 58 . 1 . 1 14 14 U H5 H 1 5.532 0.001 . 1 . . . . A 67 U H5 . 36569 1 59 . 1 . 1 14 14 U H6 H 1 7.566 0.0031 . 1 . . . . A 67 U H6 . 36569 1 60 . 1 . 1 15 15 G H1' H 1 5.791 0.0016 . 1 . . . . A 68 G H1' . 36569 1 61 . 1 . 1 15 15 G H2' H 1 5.026 0.0024 . 1 . . . . A 68 G H2' . 36569 1 62 . 1 . 1 15 15 G H8 H 1 7.909 0.000 . 1 . . . . A 68 G H8 . 36569 1 63 . 1 . 1 16 16 U H1' H 1 6.033 0.0049 . 1 . . . . A 69 U H1' . 36569 1 64 . 1 . 1 16 16 U H2' H 1 4.434 0.0015 . 1 . . . . A 69 U H2' . 36569 1 65 . 1 . 1 16 16 U H5 H 1 5.921 0.0026 . 1 . . . . A 69 U H5 . 36569 1 66 . 1 . 1 16 16 U H6 H 1 7.899 0.0056 . 1 . . . . A 69 U H6 . 36569 1 67 . 1 . 1 17 17 U H1' H 1 6.073 0.0025 . 1 . . . . A 70 U H1' . 36569 1 68 . 1 . 1 17 17 U H2' H 1 4.487 0.000 . 1 . . . . A 70 U H2' . 36569 1 69 . 1 . 1 17 17 U H3' H 1 4.709 0.000 . 1 . . . . A 70 U H3' . 36569 1 70 . 1 . 1 17 17 U H5 H 1 5.960 0.001 . 1 . . . . A 70 U H5 . 36569 1 71 . 1 . 1 17 17 U H6 H 1 7.949 0.0012 . 1 . . . . A 70 U H6 . 36569 1 72 . 1 . 1 18 18 U H1' H 1 5.677 0.000 . 1 . . . . A 71 U H1' . 36569 1 73 . 1 . 1 18 18 U H5 H 1 5.450 0.0021 . 1 . . . . A 71 U H5 . 36569 1 74 . 1 . 1 18 18 U H6 H 1 7.765 0.0022 . 1 . . . . A 71 U H6 . 36569 1 75 . 1 . 1 19 19 U H1' H 1 5.625 0.0024 . 1 . . . . A 72 U H1' . 36569 1 76 . 1 . 1 19 19 U H3 H 1 13.880 0.0009 . 1 . . . . A 72 U H3 . 36569 1 77 . 1 . 1 19 19 U H5 H 1 5.678 0.0015 . 1 . . . . A 72 U H5 . 36569 1 78 . 1 . 1 19 19 U H6 H 1 8.034 0.0013 . 1 . . . . A 72 U H6 . 36569 1 79 . 1 . 1 20 20 C H1' H 1 5.411 0.0021 . 1 . . . . A 73 C H1' . 36569 1 80 . 1 . 1 20 20 C H5 H 1 5.549 0.0035 . 1 . . . . A 73 C H5 . 36569 1 81 . 1 . 1 20 20 C H6 H 1 7.639 0.003 . 1 . . . . A 73 C H6 . 36569 1 82 . 1 . 1 20 20 C H41 H 1 8.029 0.002 . 1 . . . . A 73 C H41 . 36569 1 83 . 1 . 1 20 20 C H42 H 1 6.925 0.0017 . 1 . . . . A 73 C H42 . 36569 1 84 . 1 . 1 21 21 C H1' H 1 5.527 0.0008 . 1 . . . . A 74 C H1' . 36569 1 85 . 1 . 1 21 21 C H2' H 1 3.762 0.0012 . 1 . . . . A 74 C H2' . 36569 1 86 . 1 . 1 21 21 C H5 H 1 5.632 0.003 . 1 . . . . A 74 C H5 . 36569 1 87 . 1 . 1 21 21 C H6 H 1 7.660 0.0045 . 1 . . . . A 74 C H6 . 36569 1 88 . 1 . 1 22 22 A H1' H 1 5.707 0.0019 . 1 . . . . A 75 A H1' . 36569 1 89 . 1 . 1 22 22 A H2' H 1 4.798 0.0019 . 1 . . . . A 75 A H2' . 36569 1 90 . 1 . 1 22 22 A H8 H 1 8.422 0.000 . 1 . . . . A 75 A H8 . 36569 1 91 . 1 . 1 23 23 A H1' H 1 5.619 0.0025 . 1 . . . . A 79 A H1' . 36569 1 92 . 1 . 1 23 23 A H2 H 1 7.468 0.0039 . 1 . . . . A 79 A H2 . 36569 1 93 . 1 . 1 23 23 A H8 H 1 7.778 0.000 . 1 . . . . A 79 A H8 . 36569 1 94 . 1 . 1 24 24 G H1 H 1 12.210 0.0015 . 1 . . . . A 80 G H1 . 36569 1 95 . 1 . 1 24 24 G H1' H 1 5.609 0.000 . 1 . . . . A 80 G H1' . 36569 1 96 . 1 . 1 24 24 G H3' H 1 3.760 0.001 . 1 . . . . A 80 G H3' . 36569 1 97 . 1 . 1 24 24 G H8 H 1 7.438 0.000 . 1 . . . . A 80 G H8 . 36569 1 98 . 1 . 1 25 25 A H1' H 1 5.813 0.0014 . 1 . . . . A 81 A H1' . 36569 1 99 . 1 . 1 25 25 A H2 H 1 7.398 0.0039 . 1 . . . . A 81 A H2 . 36569 1 100 . 1 . 1 25 25 A H8 H 1 7.530 0.000 . 1 . . . . A 81 A H8 . 36569 1 101 . 1 . 1 26 26 G H1 H 1 13.540 0.0031 . 1 . . . . A 82 G H1 . 36569 1 102 . 1 . 1 26 26 G H1' H 1 5.584 0.0015 . 1 . . . . A 82 G H1' . 36569 1 103 . 1 . 1 26 26 G H8 H 1 7.083 0.000 . 1 . . . . A 82 G H8 . 36569 1 104 . 1 . 1 27 27 U H1' H 1 5.764 0.0031 . 1 . . . . A 83 U H1' . 36569 1 105 . 1 . 1 27 27 U H2' H 1 4.035 0.000 . 1 . . . . A 83 U H2' . 36569 1 106 . 1 . 1 27 27 U H5 H 1 5.117 0.0022 . 1 . . . . A 83 U H5 . 36569 1 107 . 1 . 1 27 27 U H6 H 1 7.538 0.0052 . 1 . . . . A 83 U H6 . 36569 1 stop_ save_