################################### # 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 53609 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'shift list' _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 '1D 1H' . . . 53609 1 2 '1D 13C' . . . 53609 1 3 '1D 19F' . . . 53609 1 4 '2D 1H-15N HSQC' . . . 53609 1 5 '2D 1H-1H TOCSY' . . . 53609 1 6 '2D 1H-13C HSQC' . . . 53609 1 7 '2D 1H-1H COSY' . . . 53609 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 . . 53609 1 2 $software_2 . . 53609 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 ACE H1 H 1 2.060 0.000 . 1 . . . . . 0 ACE HA . 53609 1 2 . 1 . 1 1 1 ACE H2 H 1 2.060 0.000 . 1 . . . . . 0 ACE HA . 53609 1 3 . 1 . 1 1 1 ACE H3 H 1 2.060 0.000 . 1 . . . . . 0 ACE HA . 53609 1 4 . 1 . 1 1 1 ACE C C 13 177.830 0.003 . 1 . . . . . 0 ACE C . 53609 1 5 . 1 . 1 1 1 ACE CH3 C 13 24.545 0.000 . 1 . . . . . 0 ACE CA . 53609 1 6 . 1 . 1 2 2 GLY H H 1 8.334 0.001 . 5 . . . . . 1 GLY H . 53609 1 7 . 1 . 1 2 2 GLY HA2 H 1 3.951 0.004 . 5 . . . . . 1 GLY HA2 . 53609 1 8 . 1 . 1 2 2 GLY C C 13 175.282 0.000 . 1 . . . . . 1 GLY C . 53609 1 9 . 1 . 1 2 2 GLY CA C 13 45.486 0.000 . 5 . . . . . 1 GLY CA . 53609 1 10 . 1 . 1 2 2 GLY N N 15 114.375 0.000 . 5 . . . . . 1 GLY N . 53609 1 11 . 1 . 1 3 3 GLY H H 1 8.457 0.004 . 5 . . . . . 2 GLY H . 53609 1 12 . 1 . 1 3 3 GLY HA2 H 1 3.972 0.003 . 5 . . . . . 2 GLY HA2 . 53609 1 13 . 1 . 1 3 3 GLY C C 13 174.328 0.000 . 1 . . . . . 2 GLY C . 53609 1 14 . 1 . 1 3 3 GLY CA C 13 45.436 0.000 . 5 . . . . . 2 GLY CA . 53609 1 15 . 1 . 1 3 3 GLY N N 15 108.792 0.000 . 5 . . . . . 2 GLY N . 53609 1 16 . 1 . 1 4 4 3EG H H 1 8.612 0.002 . 1 . . . . . 3 3EG H . 53609 1 17 . 1 . 1 4 4 3EG HA H 1 4.730 0.010 . 1 . . . . . 3 3EG HA . 53609 1 18 . 1 . 1 4 4 3EG HB2 H 1 2.859 0.003 . 2 . . . . . 3 3EG HB2 . 53609 1 19 . 1 . 1 4 4 3EG HB3 H 1 2.688 0.003 . 2 . . . . . 3 3EG HB3 . 53609 1 20 . 1 . 1 4 4 3EG C C 13 174.013 0.000 . 1 . . . . . 3 3EG C . 53609 1 21 . 1 . 1 4 4 3EG CB C 13 36.764 0.005 . 1 . . . . . 3 3EG CB . 53609 1 22 . 1 . 1 4 4 3EG CG C 13 128.500 0.000 . 1 . . . . . 3 3EG CG . 53609 1 23 . 1 . 1 4 4 3EG N N 15 117.751 0.000 . 1 . . . . . 3 3EG N . 53609 1 24 . 1 . 1 4 4 3EG FG F 19 -63.900 0.000 . 1 . . . . . 3 3EG FG . 53609 1 25 . 1 . 1 5 5 ALA H H 1 8.470 0.001 . 1 . . . . . 4 ALA H . 53609 1 26 . 1 . 1 5 5 ALA HA H 1 4.347 0.003 . 1 . . . . . 4 ALA HA . 53609 1 27 . 1 . 1 5 5 ALA HB1 H 1 1.408 0.003 . 1 . . . . . 4 ALA HB . 53609 1 28 . 1 . 1 5 5 ALA HB2 H 1 1.408 0.003 . 1 . . . . . 4 ALA HB . 53609 1 29 . 1 . 1 5 5 ALA HB3 H 1 1.408 0.003 . 1 . . . . . 4 ALA HB . 53609 1 30 . 1 . 1 5 5 ALA C C 13 178.237 0.000 . 1 . . . . . 4 ALA C . 53609 1 31 . 1 . 1 5 5 ALA CA C 13 52.998 0.000 . 1 . . . . . 4 ALA CA . 53609 1 32 . 1 . 1 5 5 ALA CB C 13 19.020 0.000 . 1 . . . . . 4 ALA CB . 53609 1 33 . 1 . 1 5 5 ALA N N 15 125.007 0.000 . 1 . . . . . 4 ALA N . 53609 1 34 . 1 . 1 6 6 GLY H H 1 8.434 0.001 . 5 . . . . . 5 GLY H . 53609 1 35 . 1 . 1 6 6 GLY HA2 H 1 3.971 0.003 . 5 . . . . . 5 GLY HA2 . 53609 1 36 . 1 . 1 6 6 GLY C C 13 174.750 0.000 . 1 . . . . . 5 GLY C . 53609 1 37 . 1 . 1 6 6 GLY CA C 13 45.436 0.000 . 5 . . . . . 5 GLY CA . 53609 1 38 . 1 . 1 6 6 GLY N N 15 108.543 0.000 . 5 . . . . . 5 GLY N . 53609 1 39 . 1 . 1 7 7 GLY H H 1 8.254 0.002 . 5 . . . . . 6 GLY H . 53609 1 40 . 1 . 1 7 7 GLY HA2 H 1 3.936 0.003 . 5 . . . . . 6 GLY HA2 . 53609 1 41 . 1 . 1 7 7 GLY CA C 13 44.911 0.000 . 5 . . . . . 6 GLY CA . 53609 1 42 . 1 . 1 7 7 GLY N N 15 109.634 0.000 . 5 . . . . . 6 GLY N . 53609 1 43 . 1 . 1 8 8 NH2 HN1 H 1 7.512 0.000 . 2 . . . . . 7 NH2 H1 . 53609 1 44 . 1 . 1 8 8 NH2 HN2 H 1 7.100 0.000 . 2 . . . . . 7 NH2 H2 . 53609 1 45 . 1 . 1 8 8 NH2 N N 15 107.268 0.008 . 1 . . . . . 7 NH2 N . 53609 1 stop_ save_