################################### # 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 4612 _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_ref_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 $sample_1 . 4612 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 DT H6 H 1 7.380 . . 1 . . . . . . . . 4612 1 2 . 1 1 1 1 DT H1' H 1 5.950 . . 1 . . . . . . . . 4612 1 3 . 1 1 1 1 DT H2' H 1 2.340 . . 1 . . . . . . . . 4612 1 4 . 1 1 1 1 DT H2'' H 1 2.090 . . 1 . . . . . . . . 4612 1 5 . 1 1 1 1 DT H3' H 1 4.730 . . 1 . . . . . . . . 4612 1 6 . 1 1 1 1 DT H4' H 1 4.108 . . 1 . . . . . . . . 4612 1 7 . 1 1 1 1 DT H5' H 1 3.730 . . 2 . . . . . . . . 4612 1 8 . 1 1 1 1 DT H71 H 1 1.420 . . 1 . . . . . . . . 4612 1 9 . 1 1 1 1 DT H72 H 1 1.420 . . 1 . . . . . . . . 4612 1 10 . 1 1 1 1 DT H73 H 1 1.420 . . 1 . . . . . . . . 4612 1 11 . 1 1 2 2 DG H8 H 1 8.060 . . 1 . . . . . . . . 4612 1 12 . 1 1 2 2 DG H1' H 1 6.176 . . 1 . . . . . . . . 4612 1 13 . 1 1 2 2 DG H2'' H 1 2.752 . . 1 . . . . . . . . 4612 1 14 . 1 1 2 2 DG H2' H 1 3.020 . . 1 . . . . . . . . 4612 1 15 . 1 1 2 2 DG H3' H 1 5.050 . . 1 . . . . . . . . 4612 1 16 . 1 1 2 2 DG H4' H 1 4.492 . . 1 . . . . . . . . 4612 1 17 . 1 1 2 2 DG H5' H 1 4.150 . . 2 . . . . . . . . 4612 1 18 . 1 1 3 3 DG H8 H 1 7.620 . . 1 . . . . . . . . 4612 1 19 . 1 1 3 3 DG H1' H 1 6.160 . . 1 . . . . . . . . 4612 1 20 . 1 1 3 3 DG H2' H 1 2.850 . . 1 . . . . . . . . 4612 1 21 . 1 1 3 3 DG H2'' H 1 2.440 . . 1 . . . . . . . . 4612 1 22 . 1 1 3 3 DG H3' H 1 5.000 . . 1 . . . . . . . . 4612 1 23 . 1 1 3 3 DG H4' H 1 4.590 . . 1 . . . . . . . . 4612 1 24 . 1 1 3 3 DG H5'' H 1 4.382 . . 1 . . . . . . . . 4612 1 25 . 1 1 3 3 DG H5' H 1 4.242 . . 1 . . . . . . . . 4612 1 26 . 1 1 4 4 DG H8 H 1 7.410 . . 1 . . . . . . . . 4612 1 27 . 1 1 4 4 DG H1' H 1 6.173 . . 1 . . . . . . . . 4612 1 28 . 1 1 4 4 DG H2' H 1 2.930 . . 1 . . . . . . . . 4612 1 29 . 1 1 4 4 DG H2'' H 1 2.490 . . 1 . . . . . . . . 4612 1 30 . 1 1 4 4 DG H3' H 1 5.045 . . 1 . . . . . . . . 4612 1 31 . 1 1 4 4 DG H4' H 1 4.586 . . 1 . . . . . . . . 4612 1 32 . 1 1 4 4 DG H5' H 1 4.370 . . 2 . . . . . . . . 4612 1 33 . 1 1 5 5 DC H6 H 1 7.240 . . 1 . . . . . . . . 4612 1 34 . 1 1 5 5 DC H5 H 1 5.320 . . 1 . . . . . . . . 4612 1 35 . 1 1 5 5 DC H1' H 1 5.748 . . 1 . . . . . . . . 4612 1 36 . 1 1 5 5 DC H2' H 1 2.270 . . 2 . . . . . . . . 4612 1 37 . 1 1 5 5 DC H3' H 1 4.963 . . 1 . . . . . . . . 4612 1 38 . 1 1 5 5 DC H4' H 1 4.165 . . 1 . . . . . . . . 4612 1 39 . 1 1 5 5 DC H5' H 1 4.655 . . 2 . . . . . . . . 4612 1 40 . 1 1 6 6 DG H8 H 1 8.020 . . 1 . . . . . . . . 4612 1 41 . 1 1 6 6 DG H1' H 1 6.010 . . 1 . . . . . . . . 4612 1 42 . 1 1 6 6 DG H2'' H 1 2.700 . . 1 . . . . . . . . 4612 1 43 . 1 1 6 6 DG H2' H 1 2.830 . . 1 . . . . . . . . 4612 1 44 . 1 1 6 6 DG H3' H 1 5.123 . . 1 . . . . . . . . 4612 1 45 . 1 1 6 6 DG H4' H 1 4.565 . . 1 . . . . . . . . 4612 1 46 . 1 1 6 6 DG H5' H 1 4.234 . . 2 . . . . . . . . 4612 1 47 . 1 1 7 7 DG H8 H 1 7.680 . . 1 . . . . . . . . 4612 1 48 . 1 1 7 7 DG H1' H 1 6.230 . . 1 . . . . . . . . 4612 1 49 . 1 1 7 7 DG H2' H 1 2.660 . . 1 . . . . . . . . 4612 1 50 . 1 1 7 7 DG H2'' H 1 2.530 . . 1 . . . . . . . . 4612 1 51 . 1 1 7 7 DG H3' H 1 5.020 . . 1 . . . . . . . . 4612 1 52 . 1 1 7 7 DG H4' H 1 4.522 . . 1 . . . . . . . . 4612 1 53 . 1 1 7 7 DG H5' H 1 4.280 . . 2 . . . . . . . . 4612 1 54 . 1 1 8 8 DT H6 H 1 7.296 . . 1 . . . . . . . . 4612 1 55 . 1 1 8 8 DT H1' H 1 6.100 . . 1 . . . . . . . . 4612 1 56 . 1 1 8 8 DT H2' H 1 2.120 . . 2 . . . . . . . . 4612 1 57 . 1 1 8 8 DT H3' H 1 4.520 . . 1 . . . . . . . . 4612 1 58 . 1 1 8 8 DT H4' H 1 4.070 . . 1 . . . . . . . . 4612 1 59 . 1 1 8 8 DT H5' H 1 4.300 . . 2 . . . . . . . . 4612 1 60 . 1 1 8 8 DT H71 H 1 1.630 . . 1 . . . . . . . . 4612 1 61 . 1 1 8 8 DT H72 H 1 1.630 . . 1 . . . . . . . . 4612 1 62 . 1 1 8 8 DT H73 H 1 1.630 . . 1 . . . . . . . . 4612 1 stop_ save_