################################### # 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 6896 _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 '2D NOESY' 1 $sample_1 . 6896 1 2 '2D TOCSY' 1 $sample_1 . 6896 1 3 DQF-COSY 1 $sample_1 . 6896 1 4 E-COSY 1 $sample_1 . 6896 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.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 GLY HA2 H 1 4.154 0.003 . 1 . . . . . . . . . 6896 1 2 . 1 1 1 1 GLY HA3 H 1 4.154 0.003 . 1 . . . . . . . . . 6896 1 3 . 1 1 2 2 SEC H H 1 9.135 0.003 . 1 . . . . . . . . . 6896 1 4 . 1 1 2 2 SEC HA H 1 4.736 0.003 . 1 . . . . . . . . . 6896 1 5 . 1 1 2 2 SEC HB2 H 1 3.682 0.003 . 2 . . . . . . . . . 6896 1 6 . 1 1 2 2 SEC HB3 H 1 3.254 0.003 . 2 . . . . . . . . . 6896 1 7 . 1 1 3 3 SEC H H 1 8.614 0.003 . 1 . . . . . . . . . 6896 1 8 . 1 1 3 3 SEC HA H 1 4.471 0.003 . 1 . . . . . . . . . 6896 1 9 . 1 1 3 3 SEC HB2 H 1 3.696 0.001 . 2 . . . . . . . . . 6896 1 10 . 1 1 3 3 SEC HB3 H 1 3.212 0.003 . 2 . . . . . . . . . 6896 1 11 . 1 1 4 4 SER H H 1 8.226 0.002 . 1 . . . . . . . . . 6896 1 12 . 1 1 4 4 SER HA H 1 4.760 0.003 . 1 . . . . . . . . . 6896 1 13 . 1 1 4 4 SER HB2 H 1 4.253 0.003 . 2 . . . . . . . . . 6896 1 14 . 1 1 4 4 SER HB3 H 1 4.165 0.003 . 2 . . . . . . . . . 6896 1 15 . 1 1 5 5 ASP H H 1 8.279 0.003 . 1 . . . . . . . . . 6896 1 16 . 1 1 5 5 ASP HA H 1 5.417 0.003 . 1 . . . . . . . . . 6896 1 17 . 1 1 5 5 ASP HB2 H 1 3.556 0.003 . 2 . . . . . . . . . 6896 1 18 . 1 1 5 5 ASP HB3 H 1 3.070 0.003 . 2 . . . . . . . . . 6896 1 19 . 1 1 6 6 PRO HA H 1 4.660 0.002 . 1 . . . . . . . . . 6896 1 20 . 1 1 6 6 PRO HB2 H 1 2.726 0.003 . 2 . . . . . . . . . 6896 1 21 . 1 1 6 6 PRO HB3 H 1 2.294 0.004 . 2 . . . . . . . . . 6896 1 22 . 1 1 6 6 PRO HG2 H 1 2.362 0.003 . 1 . . . . . . . . . 6896 1 23 . 1 1 6 6 PRO HG3 H 1 2.362 0.003 . 1 . . . . . . . . . 6896 1 24 . 1 1 6 6 PRO HD2 H 1 4.347 0.004 . 2 . . . . . . . . . 6896 1 25 . 1 1 6 6 PRO HD3 H 1 4.249 0.003 . 2 . . . . . . . . . 6896 1 26 . 1 1 7 7 ARG H H 1 8.545 0.041 . 1 . . . . . . . . . 6896 1 27 . 1 1 7 7 ARG HA H 1 4.599 0.003 . 1 . . . . . . . . . 6896 1 28 . 1 1 7 7 ARG HB2 H 1 2.248 0.003 . 2 . . . . . . . . . 6896 1 29 . 1 1 7 7 ARG HB3 H 1 2.085 0.003 . 2 . . . . . . . . . 6896 1 30 . 1 1 7 7 ARG HG2 H 1 1.990 0.004 . 1 . . . . . . . . . 6896 1 31 . 1 1 7 7 ARG HG3 H 1 1.990 0.004 . 1 . . . . . . . . . 6896 1 32 . 1 1 7 7 ARG HD2 H 1 3.501 0.003 . 1 . . . . . . . . . 6896 1 33 . 1 1 7 7 ARG HD3 H 1 3.501 0.003 . 1 . . . . . . . . . 6896 1 34 . 1 1 8 8 SEC H H 1 8.414 0.039 . 1 . . . . . . . . . 6896 1 35 . 1 1 8 8 SEC HA H 1 4.735 0.003 . 1 . . . . . . . . . 6896 1 36 . 1 1 8 8 SEC HB2 H 1 4.080 0.003 . 2 . . . . . . . . . 6896 1 37 . 1 1 8 8 SEC HB3 H 1 3.560 0.003 . 2 . . . . . . . . . 6896 1 38 . 1 1 9 9 ALA H H 1 8.323 0.003 . 1 . . . . . . . . . 6896 1 39 . 1 1 9 9 ALA HA H 1 4.442 0.003 . 1 . . . . . . . . . 6896 1 40 . 1 1 9 9 ALA HB1 H 1 1.697 0.003 . 1 . . . . . . . . . 6896 1 41 . 1 1 9 9 ALA HB2 H 1 1.697 0.003 . 1 . . . . . . . . . 6896 1 42 . 1 1 9 9 ALA HB3 H 1 1.697 0.003 . 1 . . . . . . . . . 6896 1 43 . 1 1 10 10 TRP H H 1 8.169 0.003 . 1 . . . . . . . . . 6896 1 44 . 1 1 10 10 TRP HA H 1 4.745 0.002 . 1 . . . . . . . . . 6896 1 45 . 1 1 10 10 TRP HB2 H 1 3.726 0.002 . 2 . . . . . . . . . 6896 1 46 . 1 1 10 10 TRP HB3 H 1 3.488 0.003 . 2 . . . . . . . . . 6896 1 47 . 1 1 10 10 TRP HD1 H 1 7.612 0.003 . 1 . . . . . . . . . 6896 1 48 . 1 1 10 10 TRP HE3 H 1 7.694 0.003 . 1 . . . . . . . . . 6896 1 49 . 1 1 11 11 ARG H H 1 7.809 0.002 . 1 . . . . . . . . . 6896 1 50 . 1 1 11 11 ARG HA H 1 4.037 0.004 . 1 . . . . . . . . . 6896 1 51 . 1 1 11 11 ARG HB2 H 1 1.613 0.019 . 2 . . . . . . . . . 6896 1 52 . 1 1 11 11 ARG HB3 H 1 0.708 0.007 . 2 . . . . . . . . . 6896 1 53 . 1 1 11 11 ARG HG2 H 1 0.708 0.007 . 1 . . . . . . . . . 6896 1 54 . 1 1 11 11 ARG HG3 H 1 0.708 0.007 . 1 . . . . . . . . . 6896 1 55 . 1 1 11 11 ARG HD2 H 1 3.147 0.003 . 1 . . . . . . . . . 6896 1 56 . 1 1 11 11 ARG HD3 H 1 3.147 0.003 . 1 . . . . . . . . . 6896 1 57 . 1 1 12 12 SEC H H 1 8.223 0.001 . 1 . . . . . . . . . 6896 1 58 . 1 1 12 12 SEC HA H 1 4.856 0.003 . 1 . . . . . . . . . 6896 1 59 . 1 1 12 12 SEC HB2 H 1 3.924 0.003 . 2 . . . . . . . . . 6896 1 60 . 1 1 12 12 SEC HB3 H 1 3.590 0.003 . 2 . . . . . . . . . 6896 1 stop_ save_