################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4614 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $D2O_sample . 4614 1 . . 2 $H2O_sample . 4614 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 H8 H 1 7.990 0.02 . 1 . . . . . . . . 4614 1 2 . 1 1 1 1 G H1' H 1 5.680 0.02 . 1 . . . . . . . . 4614 1 3 . 1 1 1 1 G H2' H 1 4.730 0.02 . 1 . . . . . . . . 4614 1 4 . 1 1 1 1 G H3' H 1 4.540 0.02 . 1 . . . . . . . . 4614 1 5 . 1 1 1 1 G H4' H 1 4.310 0.02 . 1 . . . . . . . . 4614 1 6 . 1 1 2 2 C H5 H 1 5.310 0.02 . 1 . . . . . . . . 4614 1 7 . 1 1 2 2 C H6 H 1 7.860 0.02 . 1 . . . . . . . . 4614 1 8 . 1 1 2 2 C H1' H 1 5.600 0.02 . 1 . . . . . . . . 4614 1 9 . 1 1 2 2 C H2' H 1 4.490 0.02 . 1 . . . . . . . . 4614 1 10 . 1 1 2 2 C H3' H 1 4.610 0.02 . 1 . . . . . . . . 4614 1 11 . 1 1 2 2 C H4' H 1 4.190 0.02 . 1 . . . . . . . . 4614 1 12 . 1 1 3 3 A H2 H 1 7.100 0.02 . 1 . . . . . . . . 4614 1 13 . 1 1 3 3 A H8 H 1 8.000 0.02 . 1 . . . . . . . . 4614 1 14 . 1 1 3 3 A H1' H 1 5.950 0.02 . 1 . . . . . . . . 4614 1 15 . 1 1 3 3 A H2' H 1 4.890 0.02 . 1 . . . . . . . . 4614 1 16 . 1 1 3 3 A H3' H 1 4.760 0.02 . 1 . . . . . . . . 4614 1 17 . 1 1 3 3 A H4' H 1 4.480 0.02 . 1 . . . . . . . . 4614 1 18 . 1 1 4 4 G H8 H 1 7.450 0.02 . 1 . . . . . . . . 4614 1 19 . 1 1 4 4 G H1' H 1 5.800 0.02 . 1 . . . . . . . . 4614 1 20 . 1 1 4 4 G H2' H 1 4.470 0.02 . 1 . . . . . . . . 4614 1 21 . 1 1 4 4 G H3' H 1 4.500 0.02 . 1 . . . . . . . . 4614 1 22 . 1 1 4 4 G H4' H 1 4.390 0.02 . 1 . . . . . . . . 4614 1 23 . 1 1 5 5 G H8 H 1 7.120 0.02 . 1 . . . . . . . . 4614 1 24 . 1 1 5 5 G H1' H 1 5.787 0.02 . 1 . . . . . . . . 4614 1 25 . 1 1 5 5 G H2' H 1 4.570 0.02 . 1 . . . . . . . . 4614 1 26 . 1 1 5 5 G H3' H 1 4.420 0.02 . 1 . . . . . . . . 4614 1 27 . 1 1 5 5 G H4' H 1 4.470 0.02 . 1 . . . . . . . . 4614 1 28 . 1 1 6 6 C H5 H 1 5.130 0.02 . 1 . . . . . . . . 4614 1 29 . 1 1 6 6 C H6 H 1 7.630 0.02 . 1 . . . . . . . . 4614 1 30 . 1 1 6 6 C H1' H 1 5.540 0.02 . 1 . . . . . . . . 4614 1 31 . 1 1 6 6 C H2' H 1 4.830 0.02 . 1 . . . . . . . . 4614 1 32 . 1 1 6 6 C H3' H 1 4.510 0.02 . 1 . . . . . . . . 4614 1 33 . 1 1 6 6 C H4' H 1 4.390 0.02 . 1 . . . . . . . . 4614 1 34 . 1 1 7 7 G H8 H 1 7.510 0.02 . 1 . . . . . . . . 4614 1 35 . 1 1 7 7 G H1' H 1 5.870 0.02 . 1 . . . . . . . . 4614 1 36 . 1 1 7 7 G H2' H 1 4.490 0.02 . 1 . . . . . . . . 4614 1 37 . 1 1 7 7 G H3' H 1 4.320 0.02 . 9 . . . . . . . . 4614 1 38 . 1 1 8 8 U H5 H 1 5.080 0.02 . 1 . . . . . . . . 4614 1 39 . 1 1 8 8 U H6 H 1 7.660 0.02 . 1 . . . . . . . . 4614 1 40 . 1 1 8 8 U H1' H 1 5.620 0.02 . 1 . . . . . . . . 4614 1 41 . 1 1 8 8 U H2' H 1 4.620 0.02 . 1 . . . . . . . . 4614 1 42 . 1 1 8 8 U H3' H 1 4.560 0.02 . 1 . . . . . . . . 4614 1 43 . 1 1 8 8 U H4' H 1 4.470 0.02 . 1 . . . . . . . . 4614 1 44 . 1 1 9 9 G H8 H 1 7.750 0.02 . 1 . . . . . . . . 4614 1 45 . 1 1 9 9 G H1' H 1 5.820 0.02 . 1 . . . . . . . . 4614 1 46 . 1 1 9 9 G H2' H 1 4.400 0.02 . 1 . . . . . . . . 4614 1 47 . 1 1 9 9 G H3' H 1 4.630 0.02 . 1 . . . . . . . . 4614 1 48 . 1 1 9 9 G H4' H 1 4.480 0.02 . 1 . . . . . . . . 4614 1 49 . 1 1 10 10 C H5 H 1 5.280 0.02 . 1 . . . . . . . . 4614 1 50 . 1 1 10 10 C H6 H 1 7.510 0.02 . 1 . . . . . . . . 4614 1 51 . 1 1 10 10 C H1' H 1 5.680 0.02 . 1 . . . . . . . . 4614 1 52 . 1 1 10 10 C H2' H 1 3.970 0.02 . 1 . . . . . . . . 4614 1 53 . 1 1 10 10 C H3' H 1 4.110 0.02 . 1 . . . . . . . . 4614 1 54 . 1 1 10 10 C H4' H 1 4.170 0.02 . 1 . . . . . . . . 4614 1 stop_ save_