################################### # 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 34017 _Assigned_chem_shift_list.ID 1 _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 2 '2D 1H-1H NOESY' . . . 34017 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 . . 34017 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 ACE H1 H 1 2.115 0.000 . . . . . . A 1 ACE H1 . 34017 1 2 . 1 1 1 1 ACE H2 H 1 2.115 0.000 . . . . . . A 1 ACE H2 . 34017 1 3 . 1 1 1 1 ACE H3 H 1 2.115 0.000 . . . . . . A 1 ACE H3 . 34017 1 4 . 1 1 2 2 ARG H H 1 8.140 0.000 . . . . . . A 2 ARG H . 34017 1 5 . 1 1 2 2 ARG HA H 1 4.218 0.000 . . . . . . A 2 ARG HA . 34017 1 6 . 1 1 2 2 ARG HB2 H 1 1.838 0.002 . . . . . . A 2 ARG HB2 . 34017 1 7 . 1 1 2 2 ARG HB3 H 1 1.966 0.000 . . . . . . A 2 ARG HB3 . 34017 1 8 . 1 1 2 2 ARG HG2 H 1 1.739 0.000 . . . . . . A 2 ARG HG2 . 34017 1 9 . 1 1 2 2 ARG HG3 H 1 1.739 0.000 . . . . . . A 2 ARG HG3 . 34017 1 10 . 1 1 2 2 ARG HD2 H 1 3.254 0.001 . . . . . . A 2 ARG HD2 . 34017 1 11 . 1 1 2 2 ARG HD3 H 1 3.254 0.001 . . . . . . A 2 ARG HD3 . 34017 1 12 . 1 1 2 2 ARG HE H 1 7.139 0.000 . . . . . . A 2 ARG HE . 34017 1 13 . 1 1 3 3 ALA H H 1 8.449 0.000 . . . . . . A 3 ALA H . 34017 1 14 . 1 1 3 3 ALA HA H 1 4.270 0.001 . . . . . . A 3 ALA HA . 34017 1 15 . 1 1 3 3 ALA HB1 H 1 1.455 0.000 . . . . . . A 3 ALA HB1 . 34017 1 16 . 1 1 3 3 ALA HB2 H 1 1.455 0.000 . . . . . . A 3 ALA HB2 . 34017 1 17 . 1 1 3 3 ALA HB3 H 1 1.455 0.000 . . . . . . A 3 ALA HB3 . 34017 1 18 . 1 1 4 4 DCY H H 1 7.946 0.000 . . . . . . A 4 DCY H . 34017 1 19 . 1 1 4 4 DCY HA H 1 4.408 0.001 . . . . . . A 4 DCY HA . 34017 1 20 . 1 1 4 4 DCY HB2 H 1 3.270 0.001 . . . . . . A 4 DCY HB2 . 34017 1 21 . 1 1 4 4 DCY HB3 H 1 3.170 0.000 . . . . . . A 4 DCY HB3 . 34017 1 22 . 1 1 5 5 ARG H H 1 8.130 0.000 . . . . . . A 5 ARG H . 34017 1 23 . 1 1 5 5 ARG HA H 1 4.020 0.000 . . . . . . A 5 ARG HA . 34017 1 24 . 1 1 5 5 ARG HB2 H 1 1.208 0.000 . . . . . . A 5 ARG HB2 . 34017 1 25 . 1 1 5 5 ARG HB3 H 1 1.468 0.000 . . . . . . A 5 ARG HB3 . 34017 1 26 . 1 1 5 5 ARG HG2 H 1 1.054 0.000 . . . . . . A 5 ARG HG2 . 34017 1 27 . 1 1 5 5 ARG HG3 H 1 1.054 0.000 . . . . . . A 5 ARG HG3 . 34017 1 28 . 1 1 5 5 ARG HD2 H 1 2.929 0.000 . . . . . . A 5 ARG HD2 . 34017 1 29 . 1 1 5 5 ARG HD3 H 1 2.929 0.000 . . . . . . A 5 ARG HD3 . 34017 1 30 . 1 1 5 5 ARG HE H 1 6.968 0.000 . . . . . . A 5 ARG HE . 34017 1 31 . 1 1 6 6 PHE H H 1 7.987 0.000 . . . . . . A 6 PHE H . 34017 1 32 . 1 1 6 6 PHE HA H 1 4.534 0.000 . . . . . . A 6 PHE HA . 34017 1 33 . 1 1 6 6 PHE HB2 H 1 2.651 0.000 . . . . . . A 6 PHE HB2 . 34017 1 34 . 1 1 6 6 PHE HB3 H 1 2.651 0.000 . . . . . . A 6 PHE HB3 . 34017 1 35 . 1 1 6 6 PHE HD1 H 1 7.039 0.001 . . . . . . A 6 PHE HD1 . 34017 1 36 . 1 1 6 6 PHE HD2 H 1 7.039 0.001 . . . . . . A 6 PHE HD2 . 34017 1 37 . 1 1 6 6 PHE HE1 H 1 7.158 0.000 . . . . . . A 6 PHE HE1 . 34017 1 38 . 1 1 6 6 PHE HE2 H 1 7.158 0.000 . . . . . . A 6 PHE HE2 . 34017 1 39 . 1 1 7 7 PHE H H 1 8.226 0.000 . . . . . . A 7 PHE H . 34017 1 40 . 1 1 7 7 PHE HA H 1 4.518 0.000 . . . . . . A 7 PHE HA . 34017 1 41 . 1 1 7 7 PHE HB2 H 1 3.046 0.000 . . . . . . A 7 PHE HB2 . 34017 1 42 . 1 1 7 7 PHE HB3 H 1 3.348 0.002 . . . . . . A 7 PHE HB3 . 34017 1 43 . 1 1 7 7 PHE HD1 H 1 7.320 0.001 . . . . . . A 7 PHE HD1 . 34017 1 44 . 1 1 7 7 PHE HD2 H 1 7.320 0.001 . . . . . . A 7 PHE HD2 . 34017 1 45 . 1 1 7 7 PHE HE1 H 1 7.248 0.000 . . . . . . A 7 PHE HE1 . 34017 1 46 . 1 1 7 7 PHE HE2 H 1 7.248 0.000 . . . . . . A 7 PHE HE2 . 34017 1 47 . 1 1 8 8 CYS H H 1 7.920 0.000 . . . . . . A 8 CYS H . 34017 1 48 . 1 1 8 8 CYS HA H 1 4.734 0.000 . . . . . . A 8 CYS HA . 34017 1 49 . 1 1 8 8 CYS HB2 H 1 3.122 0.000 . . . . . . A 8 CYS HB2 . 34017 1 50 . 1 1 8 8 CYS HB3 H 1 3.330 0.000 . . . . . . A 8 CYS HB3 . 34017 1 stop_ save_