################################### # 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 51042 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name s100 _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 TOCSY' . . . 51042 1 2 '2D 1H-1H NOESY' . . . 51042 1 3 '2D 1H-15N HSQC' . . . 51042 1 4 '2D 1H-13C HSQC' . . . 51042 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 1 $software_1 . . 51042 1 2 $software_2 . . 51042 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 PHE H H 1 8.59 0.01 . 1 . . . . . 2 PHE H . 51042 1 2 . 1 . 1 2 2 PHE HA H 1 4.58 0.01 . 1 . . . . . 2 PHE HA . 51042 1 3 . 1 . 1 2 2 PHE CA C 13 57.90 0.3 . 1 . . . . . 2 PHE CA . 51042 1 4 . 1 . 1 2 2 PHE N N 15 124.01 0.3 . 1 . . . . . 2 PHE N . 51042 1 5 . 1 . 1 3 3 GLU H H 1 8.34 0.01 . 1 . . . . . 3 GLU H . 51042 1 6 . 1 . 1 3 3 GLU HA H 1 4.20 0.01 . 1 . . . . . 3 GLU HA . 51042 1 7 . 1 . 1 3 3 GLU CA C 13 55.68 0.3 . 1 . . . . . 3 GLU CA . 51042 1 8 . 1 . 1 3 3 GLU N N 15 124.69 0.3 . 1 . . . . . 3 GLU N . 51042 1 9 . 1 . 1 4 4 GLY H H 1 7.32 0.01 . 1 . . . . . 4 GLY H . 51042 1 10 . 1 . 1 4 4 GLY HA2 H 1 3.76 0.01 . 1 . . . . . 4 GLY HA2 . 51042 1 11 . 1 . 1 4 4 GLY HA3 H 1 3.64 0.01 . 1 . . . . . 4 GLY HA3 . 51042 1 12 . 1 . 1 4 4 GLY CA C 13 44.91 0.3 . 1 . . . . . 4 GLY CA . 51042 1 13 . 1 . 1 5 5 PHE H H 1 8.16 0.01 . 1 . . . . . 5 PHE H . 51042 1 14 . 1 . 1 5 5 PHE HA H 1 4.89 0.01 . 1 . . . . . 5 PHE HA . 51042 1 15 . 1 . 1 5 5 PHE CA C 13 55.82 0.3 . 1 . . . . . 5 PHE CA . 51042 1 16 . 1 . 1 5 5 PHE N N 15 120.57 0.3 . 1 . . . . . 5 PHE N . 51042 1 17 . 1 . 1 6 6 PRO HA H 1 4.40 0.01 . 1 . . . . . 6 PRO HA . 51042 1 18 . 1 . 1 6 6 PRO CA C 13 63.51 0.3 . 1 . . . . . 6 PRO CA . 51042 1 19 . 1 . 1 7 7 ASP H H 1 8.42 0.01 . 1 . . . . . 7 ASP H . 51042 1 20 . 1 . 1 7 7 ASP HA H 1 4.63 0.01 . 1 . . . . . 7 ASP HA . 51042 1 21 . 1 . 1 7 7 ASP CA C 13 53.62 0.3 . 1 . . . . . 7 ASP CA . 51042 1 22 . 1 . 1 7 7 ASP N N 15 119.37 0.3 . 1 . . . . . 7 ASP N . 51042 1 23 . 1 . 1 8 8 LYS H H 1 8.29 0.01 . 1 . . . . . 8 LYS H . 51042 1 24 . 1 . 1 8 8 LYS HA H 1 4.32 0.01 . 1 . . . . . 8 LYS HA . 51042 1 25 . 1 . 1 8 8 LYS CA C 13 56.23 0.3 . 1 . . . . . 8 LYS CA . 51042 1 26 . 1 . 1 8 8 LYS N N 15 121.60 0.3 . 1 . . . . . 8 LYS N . 51042 1 27 . 1 . 1 9 9 GLN H H 1 8.24 0.01 . 1 . . . . . 9 GLN H . 51042 1 28 . 1 . 1 9 9 GLN HA H 1 4.59 0.01 . 1 . . . . . 9 GLN HA . 51042 1 29 . 1 . 1 9 9 GLN CA C 13 53.69 0.3 . 1 . . . . . 9 GLN CA . 51042 1 30 . 1 . 1 9 9 GLN N N 15 121.85 0.3 . 1 . . . . . 9 GLN N . 51042 1 31 . 1 . 1 10 10 PRO HA H 1 4.40 0.01 . 1 . . . . . 10 PRO HA . 51042 1 32 . 1 . 1 10 10 PRO CA C 13 63.07 0.3 . 1 . . . . . 10 PRO CA . 51042 1 33 . 1 . 1 11 11 ARG H H 1 8.43 0.01 . 1 . . . . . 11 ARG H . 51042 1 34 . 1 . 1 11 11 ARG HA H 1 4.29 0.01 . 1 . . . . . 11 ARG HA . 51042 1 35 . 1 . 1 11 11 ARG CA C 13 56.11 0.3 . 1 . . . . . 11 ARG CA . 51042 1 36 . 1 . 1 11 11 ARG N N 15 121.75 0.3 . 1 . . . . . 11 ARG N . 51042 1 37 . 1 . 1 12 12 LYS H H 1 8.39 0.01 . 1 . . . . . 12 LYS H . 51042 1 38 . 1 . 1 12 12 LYS HA H 1 4.29 0.01 . 1 . . . . . 12 LYS HA . 51042 1 39 . 1 . 1 12 12 LYS CA C 13 56.18 0.3 . 1 . . . . . 12 LYS CA . 51042 1 40 . 1 . 1 12 12 LYS N N 15 123.49 0.3 . 1 . . . . . 12 LYS N . 51042 1 41 . 1 . 1 13 13 LYS H H 1 8.43 0.01 . 1 . . . . . 13 LYS H . 51042 1 42 . 1 . 1 13 13 LYS HA H 1 4.28 0.01 . 1 . . . . . 13 LYS HA . 51042 1 43 . 1 . 1 13 13 LYS CA C 13 56.26 0.3 . 1 . . . . . 13 LYS CA . 51042 1 44 . 1 . 1 13 13 LYS N N 15 124.25 0.3 . 1 . . . . . 13 LYS N . 51042 1 stop_ save_