################################### # 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 30882 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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' . . . 30882 1 2 '2D 1H-1H NOESY' . . . 30882 1 3 '2D 1H-13C HSQC' . . . 30882 1 4 '2D 1H-15N HSQC' . . . 30882 1 5 '2D 1H-1H TOCSY' . . . 30882 1 6 '2D 1H-1H TOCSY' . . . 30882 1 7 '2D 1H-1H TOCSY' . . . 30882 1 8 '2D 1H-1H TOCSY' . . . 30882 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 1 1 GLY H H 1 7.571 0.000 . . . . . A A 1 GLY H1 . 30882 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.847 0.002 . . . . . A A 1 GLY HA2 . 30882 1 3 . 1 . 1 1 1 GLY CA C 13 46.307 0.000 . . . . . A A 1 GLY CA . 30882 1 4 . 1 . 1 1 1 GLY N N 15 106.772 0.000 . . . . . A A 1 GLY N . 30882 1 5 . 1 . 1 2 2 LEU H H 1 7.363 0.000 . . . . . A A 2 LEU H . 30882 1 6 . 1 . 1 2 2 LEU HA H 1 4.403 0.000 . . . . . A A 2 LEU HA . 30882 1 7 . 1 . 1 2 2 LEU HB2 H 1 1.647 0.002 . . . . . A A 2 LEU HB2 . 30882 1 8 . 1 . 1 2 2 LEU HB3 H 1 1.566 0.002 . . . . . A A 2 LEU HB3 . 30882 1 9 . 1 . 1 2 2 LEU HG H 1 1.730 0.002 . . . . . A A 2 LEU HG . 30882 1 10 . 1 . 1 2 2 LEU HD11 H 1 1.027 0.002 . . . . . A A 2 LEU HD11 . 30882 1 11 . 1 . 1 2 2 LEU HD12 H 1 1.027 0.002 . . . . . A A 2 LEU HD12 . 30882 1 12 . 1 . 1 2 2 LEU HD13 H 1 1.027 0.002 . . . . . A A 2 LEU HD13 . 30882 1 13 . 1 . 1 2 2 LEU HD21 H 1 0.956 0.002 . . . . . A A 2 LEU HD21 . 30882 1 14 . 1 . 1 2 2 LEU HD22 H 1 0.956 0.002 . . . . . A A 2 LEU HD22 . 30882 1 15 . 1 . 1 2 2 LEU HD23 H 1 0.956 0.002 . . . . . A A 2 LEU HD23 . 30882 1 16 . 1 . 1 2 2 LEU CA C 13 53.431 0.000 . . . . . A A 2 LEU CA . 30882 1 17 . 1 . 1 2 2 LEU CB C 13 41.937 0.000 . . . . . A A 2 LEU CB . 30882 1 18 . 1 . 1 2 2 LEU CG C 13 27.142 0.000 . . . . . A A 2 LEU CG . 30882 1 19 . 1 . 1 2 2 LEU CD1 C 13 15.446 0.000 . . . . . A A 2 LEU CD1 . 30882 1 20 . 1 . 1 2 2 LEU CD2 C 13 22.868 0.000 . . . . . A A 2 LEU CD2 . 30882 1 21 . 1 . 1 2 2 LEU N N 15 113.832 0.000 . . . . . A A 2 LEU N . 30882 1 22 . 1 . 1 3 3 PHE H H 1 7.512 0.000 . . . . . A A 3 PHE H . 30882 1 23 . 1 . 1 3 3 PHE HA H 1 4.546 0.004 . . . . . A A 3 PHE HA . 30882 1 24 . 1 . 1 3 3 PHE HB2 H 1 3.461 0.002 . . . . . A A 3 PHE HB2 . 30882 1 25 . 1 . 1 3 3 PHE HB3 H 1 3.040 0.002 . . . . . A A 3 PHE HB3 . 30882 1 26 . 1 . 1 3 3 PHE CA C 13 58.136 0.000 . . . . . A A 3 PHE CA . 30882 1 27 . 1 . 1 3 3 PHE CB C 13 40.363 0.000 . . . . . A A 3 PHE CB . 30882 1 28 . 1 . 1 3 3 PHE N N 15 123.987 0.000 . . . . . A A 3 PHE N . 30882 1 29 . 1 . 1 4 4 PRO HA H 1 3.308 0.000 . . . . . A A 4 PRO HA . 30882 1 30 . 1 . 1 4 4 PRO HB2 H 1 1.729 0.002 . . . . . A A 4 PRO HB2 . 30882 1 31 . 1 . 1 4 4 PRO HB3 H 1 0.704 0.000 . . . . . A A 4 PRO HB3 . 30882 1 32 . 1 . 1 4 4 PRO HG2 H 1 1.487 0.002 . . . . . A A 4 PRO HG2 . 30882 1 33 . 1 . 1 4 4 PRO HG3 H 1 1.020 0.002 . . . . . A A 4 PRO HG3 . 30882 1 34 . 1 . 1 4 4 PRO HD2 H 1 3.172 0.002 . . . . . A A 4 PRO HD2 . 30882 1 35 . 1 . 1 4 4 PRO HD3 H 1 3.038 0.002 . . . . . A A 4 PRO HD3 . 30882 1 36 . 1 . 1 4 4 PRO CA C 13 62.940 0.000 . . . . . A A 4 PRO CA . 30882 1 37 . 1 . 1 4 4 PRO CB C 13 33.007 0.000 . . . . . A A 4 PRO CB . 30882 1 38 . 1 . 1 4 4 PRO CG C 13 23.729 0.000 . . . . . A A 4 PRO CG . 30882 1 39 . 1 . 1 4 4 PRO CD C 13 49.057 0.000 . . . . . A A 4 PRO CD . 30882 1 40 . 1 . 1 5 5 TYR H H 1 8.773 0.001 . . . . . A A 5 TYR H . 30882 1 41 . 1 . 1 5 5 TYR HA H 1 4.336 0.000 . . . . . A A 5 TYR HA . 30882 1 42 . 1 . 1 5 5 TYR HB2 H 1 3.247 0.002 . . . . . A A 5 TYR HB2 . 30882 1 43 . 1 . 1 5 5 TYR HB3 H 1 2.924 0.002 . . . . . A A 5 TYR HB3 . 30882 1 44 . 1 . 1 5 5 TYR CA C 13 58.534 0.000 . . . . . A A 5 TYR CA . 30882 1 45 . 1 . 1 5 5 TYR CB C 13 37.861 0.000 . . . . . A A 5 TYR CB . 30882 1 46 . 1 . 1 5 5 TYR N N 15 123.202 0.000 . . . . . A A 5 TYR N . 30882 1 47 . 1 . 1 6 6 GLY H H 1 7.119 0.000 . . . . . A A 6 GLY H . 30882 1 48 . 1 . 1 6 6 GLY HA2 H 1 3.906 0.000 . . . . . A A 6 GLY HA2 . 30882 1 49 . 1 . 1 6 6 GLY CA C 13 44.451 0.000 . . . . . A A 6 GLY CA . 30882 1 50 . 1 . 1 6 6 GLY N N 15 107.338 0.000 . . . . . A A 6 GLY N . 30882 1 51 . 1 . 1 7 7 PRO HA H 1 4.639 0.004 . . . . . A A 7 PRO HA . 30882 1 52 . 1 . 1 7 7 PRO HB2 H 1 2.239 0.002 . . . . . A A 7 PRO HB2 . 30882 1 53 . 1 . 1 7 7 PRO HB3 H 1 2.001 0.000 . . . . . A A 7 PRO HB3 . 30882 1 54 . 1 . 1 7 7 PRO HG2 H 1 2.056 0.002 . . . . . A A 7 PRO HG2 . 30882 1 55 . 1 . 1 7 7 PRO HG3 H 1 2.056 0.002 . . . . . A A 7 PRO HG3 . 30882 1 56 . 1 . 1 7 7 PRO HD2 H 1 3.575 0.015 . . . . . A A 7 PRO HD2 . 30882 1 57 . 1 . 1 7 7 PRO HD3 H 1 3.539 0.004 . . . . . A A 7 PRO HD3 . 30882 1 58 . 1 . 1 7 7 PRO CA C 13 62.245 0.000 . . . . . A A 7 PRO CA . 30882 1 59 . 1 . 1 7 7 PRO CB C 13 31.847 0.000 . . . . . A A 7 PRO CB . 30882 1 60 . 1 . 1 7 7 PRO CG C 13 26.844 0.000 . . . . . A A 7 PRO CG . 30882 1 61 . 1 . 1 7 7 PRO CD C 13 48.759 0.000 . . . . . A A 7 PRO CD . 30882 1 62 . 1 . 1 8 8 ASP H H 1 7.731 0.000 . . . . . A A 8 ASP H . 30882 1 63 . 1 . 1 8 8 ASP HA H 1 4.302 0.000 . . . . . A A 8 ASP HA . 30882 1 64 . 1 . 1 8 8 ASP HB2 H 1 2.990 0.005 . . . . . A A 8 ASP HB2 . 30882 1 65 . 1 . 1 8 8 ASP HB3 H 1 2.990 0.005 . . . . . A A 8 ASP HB3 . 30882 1 66 . 1 . 1 8 8 ASP CA C 13 63.669 0.000 . . . . . A A 8 ASP CA . 30882 1 67 . 1 . 1 8 8 ASP CB C 13 36.519 0.000 . . . . . A A 8 ASP CB . 30882 1 stop_ save_