################################### # 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_chemicalshift_water _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemicalshift_water _Assigned_chem_shift_list.Entry_ID 20003 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $solution_in_90%_H2O_10%_D2O_pH_6.6_298K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $TSP _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' . . . 20003 1 4 '2D 1H-13C HSQC' . . . 20003 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 $xwinnmr . . 20003 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 TYR HA H 1 4.233 0.01 . 1 . . . . 1 TYR HA . 20003 1 2 . 1 1 1 1 TYR HB2 H 1 3.123 0.01 . 1 . . . . 1 TYR HB2 . 20003 1 3 . 1 1 1 1 TYR HD1 H 1 7.15 0.01 . 3 . . . . 1 TYR HD1 . 20003 1 4 . 1 1 1 1 TYR HE1 H 1 6.86 0.01 . 3 . . . . 1 TYR HE1 . 20003 1 5 . 1 1 1 1 TYR C C 13 170.734 0.01 . 1 . . . . 1 TYR C . 20003 1 6 . 1 1 1 1 TYR CA C 13 54.14 0.01 . 1 . . . . 1 TYR CA . 20003 1 7 . 1 1 1 1 TYR CB C 13 36.55 0.01 . 1 . . . . 1 TYR CB . 20003 1 8 . 1 1 1 1 TYR CD1 C 13 130.809 0.01 . 3 . . . . 1 TYR CD1 . 20003 1 9 . 1 1 1 1 TYR CE1 C 13 115.792 0.01 . 3 . . . . 1 TYR CE1 . 20003 1 10 . 1 1 1 1 TYR CG C 13 127.089 0.01 . 1 . . . . 1 TYR CG . 20003 1 11 . 1 1 1 1 TYR CZ C 13 155.069 0.01 . 1 . . . . 1 TYR CZ . 20003 1 12 . 1 1 2 2 GLY H H 1 8.57 0.01 . 1 . . . . 2 GLY H . 20003 1 13 . 1 1 2 2 GLY HA2 H 1 3.84 0.01 . 2 . . . . 2 GLY HA2 . 20003 1 14 . 1 1 2 2 GLY HA3 H 1 3.91 0.01 . 2 . . . . 2 GLY HA3 . 20003 1 15 . 1 1 2 2 GLY C C 13 171.209 0.01 . 1 . . . . 2 GLY C . 20003 1 16 . 1 1 2 2 GLY CA C 13 42.43 0.01 . 1 . . . . 2 GLY CA . 20003 1 17 . 1 1 3 3 GLY H H 1 7.988 0.01 . 1 . . . . 3 GLY H . 20003 1 18 . 1 1 3 3 GLY HA2 H 1 3.83 0.01 . 2 . . . . 3 GLY HA2 . 20003 1 19 . 1 1 3 3 GLY HA3 H 1 3.92 0.01 . 2 . . . . 3 GLY HA3 . 20003 1 20 . 1 1 3 3 GLY C C 13 171.209 0.01 . 1 . . . . 3 GLY C . 20003 1 21 . 1 1 3 3 GLY CA C 13 42.133 0.01 . 1 . . . . 3 GLY CA . 20003 1 22 . 1 1 4 4 PHE H H 1 7.988 0.01 . 1 . . . . 4 PHE H . 20003 1 23 . 1 1 4 4 PHE HA H 1 4.65 0.01 . 1 . . . . 4 PHE HA . 20003 1 24 . 1 1 4 4 PHE HB2 H 1 3.18 0.01 . 3 . . . . 4 PHE HB2 . 20003 1 25 . 1 1 4 4 PHE HB3 H 1 2.97 0.01 . 1 . . . . 4 PHE HB3 . 20003 1 26 . 1 1 4 4 PHE HD1 H 1 7.266 0.01 . 3 . . . . 4 PHE HD1 . 20003 1 27 . 1 1 4 4 PHE HE1 H 1 7.293 0.01 . 3 . . . . 4 PHE HE1 . 20003 1 28 . 1 1 4 4 PHE HZ H 1 7.332 0.01 . 1 . . . . 4 PHE HZ . 20003 1 29 . 1 1 4 4 PHE C C 13 172.062 0.01 . 1 . . . . 4 PHE C . 20003 1 30 . 1 1 4 4 PHE CA C 13 54.79 0.01 . 1 . . . . 4 PHE CA . 20003 1 31 . 1 1 4 4 PHE CB C 13 36.95 0.01 . 1 . . . . 4 PHE CB . 20003 1 32 . 1 1 4 4 PHE CD1 C 13 129.387 0.01 . 3 . . . . 4 PHE CD1 . 20003 1 33 . 1 1 4 4 PHE CE1 C 13 128.971 0.01 . 3 . . . . 4 PHE CE1 . 20003 1 34 . 1 1 4 4 PHE CG C 13 136.543 0.01 . 1 . . . . 4 PHE CG . 20003 1 35 . 1 1 4 4 PHE CZ C 13 128.547 0.01 . 1 . . . . 4 PHE CZ . 20003 1 36 . 1 1 5 5 LEU H H 1 7.901 0.01 . 1 . . . . 5 LEU H . 20003 1 37 . 1 1 5 5 LEU HA H 1 4.173 0.01 . 1 . . . . 5 LEU HA . 20003 1 38 . 1 1 5 5 LEU HB2 H 1 1.575 0.01 . 1 . . . . 5 LEU HB . 20003 1 39 . 1 1 5 5 LEU HB3 H 1 1.575 0.01 . 1 . . . . 5 LEU HB . 20003 1 40 . 1 1 5 5 LEU HD11 H 1 0.8439 0.01 . 2 . . . . 5 LEU HD1 . 20003 1 41 . 1 1 5 5 LEU HD12 H 1 0.8439 0.01 . 2 . . . . 5 LEU HD1 . 20003 1 42 . 1 1 5 5 LEU HD13 H 1 0.8439 0.01 . 2 . . . . 5 LEU HD1 . 20003 1 43 . 1 1 5 5 LEU HD21 H 1 0.8704 0.01 . 2 . . . . 5 LEU HD2 . 20003 1 44 . 1 1 5 5 LEU HD22 H 1 0.8704 0.01 . 2 . . . . 5 LEU HD2 . 20003 1 45 . 1 1 5 5 LEU HD23 H 1 0.8704 0.01 . 2 . . . . 5 LEU HD2 . 20003 1 46 . 1 1 5 5 LEU HG H 1 1.575 0.01 . 1 . . . . 5 LEU HG . 20003 1 47 . 1 1 5 5 LEU C C 13 179.463 0.01 . 1 . . . . 5 LEU C . 20003 1 48 . 1 1 5 5 LEU CA C 13 54.78 0.01 . 1 . . . . 5 LEU CA . 20003 1 49 . 1 1 5 5 LEU CB C 13 40.875 0.01 . 1 . . . . 5 LEU CB . 20003 1 50 . 1 1 5 5 LEU CD1 C 13 21.05 0.01 . 2 . . . . 5 LEU CD1 . 20003 1 51 . 1 1 5 5 LEU CD2 C 13 22.38 0.01 . 2 . . . . 5 LEU CD2 . 20003 1 52 . 1 1 5 5 LEU CG C 13 24.528 0.01 . 1 . . . . 5 LEU CG . 20003 1 stop_ save_