################################### # 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 53449 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '7SK SL1-d 15 degree Celsius' _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' . . . 53449 1 2 '2D 1H-1H TOCSY' . . . 53449 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 53449 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 2 2 G H1 H 1 12.360 0.00 . . . . . . . 25 G H1 . 53449 1 2 . 1 . 1 3 3 G H1 H 1 12.315 0.00 . . . . . . . 26 G H1 . 53449 1 3 . 1 . 1 5 5 U H3 H 1 11.877 0.00 . . . . . . . 28 U H3 . 53449 1 4 . 1 . 1 5 5 U H5 H 1 5.343 0.00 . . . . . . . 28 U H5 . 53449 1 5 . 1 . 1 5 5 U H6 H 1 7.566 0.00 . . . . . . . 28 U H6 . 53449 1 6 . 1 . 1 7 7 U H3 H 1 11.660 0.00 . . . . . . . 30 U H3 . 53449 1 7 . 1 . 1 8 8 G H1 H 1 12.966 0.00 . . . . . . . 31 G H1 . 53449 1 8 . 1 . 1 9 9 U H3 H 1 12.079 0.00 . . . . . . . 32 U H3 . 53449 1 9 . 1 . 1 9 9 U H5 H 1 5.407 0.00 . . . . . . . 32 U H5 . 53449 1 10 . 1 . 1 9 9 U H6 H 1 7.688 0.00 . . . . . . . 32 U H6 . 53449 1 11 . 1 . 1 10 10 C H5 H 1 5.514 0.00 . . . . . . . 33 C H5 . 53449 1 12 . 1 . 1 10 10 C H6 H 1 7.859 0.00 . . . . . . . 33 C H6 . 53449 1 13 . 1 . 1 12 12 C H5 H 1 5.227 0.00 . . . . . . . 35 C H5 . 53449 1 14 . 1 . 1 12 12 C H6 H 1 7.488 0.00 . . . . . . . 35 C H6 . 53449 1 15 . 1 . 1 13 13 C H5 H 1 5.405 0.00 . . . . . . . 36 C H5 . 53449 1 16 . 1 . 1 13 13 C H6 H 1 7.430 0.00 . . . . . . . 36 C H6 . 53449 1 17 . 1 . 1 17 17 U H3 H 1 10.324 0.00 . . . . . . . 40 U H3 . 53449 1 18 . 1 . 1 17 17 U H5 H 1 5.293 0.00 . . . . . . . 40 U H5 . 53449 1 19 . 1 . 1 17 17 U H6 H 1 7.398 0.00 . . . . . . . 40 U H6 . 53449 1 20 . 1 . 1 18 18 U H3 H 1 11.663 0.00 . . . . . . . 41 U H3 . 53449 1 21 . 1 . 1 18 18 U H5 H 1 5.928 0.00 . . . . . . . 41 U H5 . 53449 1 22 . 1 . 1 18 18 U H6 H 1 7.861 0.00 . . . . . . . 41 U H6 . 53449 1 23 . 1 . 1 19 19 G H1 H 1 12.529 0.01 . . . . . . . 42 G H1 . 53449 1 24 . 1 . 1 21 21 U H3 H 1 14.178 0.00 . . . . . . . 44 U H3 . 53449 1 25 . 1 . 1 21 21 U H5 H 1 5.026 0.00 . . . . . . . 44 U H5 . 53449 1 26 . 1 . 1 21 21 U H6 H 1 7.638 0.00 . . . . . . . 44 U H6 . 53449 1 27 . 1 . 1 24 24 C H5 H 1 5.280 0.00 . . . . . . . 47 C H5 . 53449 1 28 . 1 . 1 24 24 C H6 H 1 7.761 0.00 . . . . . . . 47 C H6 . 53449 1 29 . 1 . 1 27 27 U H5 H 1 5.860 0.00 . . . . . . . 50 U H5 . 53449 1 30 . 1 . 1 27 27 U H6 H 1 8.023 0.00 . . . . . . . 50 U H6 . 53449 1 31 . 1 . 1 28 28 C H5 H 1 6.133 0.00 . . . . . . . 51 C H5 . 53449 1 32 . 1 . 1 28 28 C H6 H 1 7.687 0.00 . . . . . . . 51 C H6 . 53449 1 33 . 1 . 1 29 29 G H1 H 1 9.846 0.00 . . . . . . . 52 G H1 . 53449 1 34 . 1 . 1 30 30 G H1 H 1 12.901 0.00 . . . . . . . 60 G H1 . 53449 1 35 . 1 . 1 31 31 G H1 H 1 13.182 0.00 . . . . . . . 61 G H1 . 53449 1 36 . 1 . 1 32 32 C H5 H 1 5.186 0.00 . . . . . . . 62 C H5 . 53449 1 37 . 1 . 1 32 32 C H6 H 1 7.792 0.00 . . . . . . . 62 C H6 . 53449 1 38 . 1 . 1 33 33 U H3 H 1 9.669 0.00 . . . . . . . 63 U H3 . 53449 1 39 . 1 . 1 33 33 U H5 H 1 5.834 0.00 . . . . . . . 63 U H5 . 53449 1 40 . 1 . 1 33 33 U H6 H 1 7.874 0.00 . . . . . . . 63 U H6 . 53449 1 41 . 1 . 1 34 34 G H1 H 1 12.248 0.11 . . . . . . . 64 G H1 . 53449 1 42 . 1 . 1 36 36 U H3 H 1 14.062 0.00 . . . . . . . 66 U H3 . 53449 1 43 . 1 . 1 36 36 U H5 H 1 5.026 0.00 . . . . . . . 66 U H5 . 53449 1 44 . 1 . 1 36 36 U H6 H 1 7.638 0.00 . . . . . . . 66 U H6 . 53449 1 45 . 1 . 1 41 41 C H5 H 1 6.014 0.00 . . . . . . . 71 C H5 . 53449 1 46 . 1 . 1 41 41 C H6 H 1 7.734 0.00 . . . . . . . 71 C H6 . 53449 1 47 . 1 . 1 44 44 G H1 H 1 13.379 0.00 . . . . . . . 74 G H1 . 53449 1 48 . 1 . 1 48 48 G H1 H 1 12.352 0.01 . . . . . . . 78 G H1 . 53449 1 49 . 1 . 1 49 49 G H1 H 1 11.358 0.00 . . . . . . . 79 G H1 . 53449 1 50 . 1 . 1 50 50 C H5 H 1 5.336 0.00 . . . . . . . 80 C H5 . 53449 1 51 . 1 . 1 50 50 C H6 H 1 7.586 0.00 . . . . . . . 80 C H6 . 53449 1 52 . 1 . 1 51 51 G H1 H 1 10.332 0.00 . . . . . . . 81 G H1 . 53449 1 53 . 1 . 1 52 52 G H1 H 1 12.745 0.00 . . . . . . . 82 G H1 . 53449 1 54 . 1 . 1 53 53 G H1 H 1 11.503 0.00 . . . . . . . 83 G H1 . 53449 1 55 . 1 . 1 54 54 U H3 H 1 14.406 0.00 . . . . . . . 84 U H3 . 53449 1 56 . 1 . 1 54 54 U H5 H 1 5.227 0.00 . . . . . . . 84 U H5 . 53449 1 57 . 1 . 1 54 54 U H6 H 1 7.488 0.00 . . . . . . . 84 U H6 . 53449 1 58 . 1 . 1 55 55 C H5 H 1 5.632 0.00 . . . . . . . 85 C H5 . 53449 1 59 . 1 . 1 55 55 C H6 H 1 7.944 0.00 . . . . . . . 85 C H6 . 53449 1 60 . 1 . 1 56 56 C H5 H 1 5.491 0.00 . . . . . . . 86 C H5 . 53449 1 61 . 1 . 1 56 56 C H6 H 1 7.806 0.00 . . . . . . . 86 C H6 . 53449 1 stop_ save_