################################### # 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 30747 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 30747 1 2 '2D 1H-1H NOESY' . . . 30747 1 3 '2D DQF-COSY' . . . 30747 1 4 '2D 1H-13C HSQC' . . . 30747 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 8.119 0.000 . 1 . . . . A 1 GLY H1 . 30747 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.842 0.000 . 2 . . . . A 1 GLY HA2 . 30747 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.096 0.000 . 2 . . . . A 1 GLY HA3 . 30747 1 4 . 1 . 1 1 1 GLY CA C 13 45.643 0.000 . 1 . . . . A 1 GLY CA . 30747 1 5 . 1 . 1 2 2 THR H H 1 7.535 0.000 . 1 . . . . A 2 THR H . 30747 1 6 . 1 . 1 2 2 THR HA H 1 4.718 0.000 . 1 . . . . A 2 THR HA . 30747 1 7 . 1 . 1 2 2 THR HB H 1 4.522 0.000 . 1 . . . . A 2 THR HB . 30747 1 8 . 1 . 1 2 2 THR HG21 H 1 1.060 0.000 . 1 . . . . A 2 THR HG21 . 30747 1 9 . 1 . 1 2 2 THR HG22 H 1 1.060 0.000 . 1 . . . . A 2 THR HG22 . 30747 1 10 . 1 . 1 2 2 THR HG23 H 1 1.060 0.000 . 1 . . . . A 2 THR HG23 . 30747 1 11 . 1 . 1 2 2 THR CB C 13 71.624 0.000 . 1 . . . . A 2 THR CB . 30747 1 12 . 1 . 1 2 2 THR CG2 C 13 21.417 0.000 . 1 . . . . A 2 THR CG2 . 30747 1 13 . 1 . 1 3 3 VAL H H 1 8.247 0.001 . 1 . . . . A 3 VAL H . 30747 1 14 . 1 . 1 3 3 VAL HA H 1 3.706 0.000 . 1 . . . . A 3 VAL HA . 30747 1 15 . 1 . 1 3 3 VAL HB H 1 2.006 0.000 . 1 . . . . A 3 VAL HB . 30747 1 16 . 1 . 1 3 3 VAL HG21 H 1 0.932 0.000 . 2 . . . . A 3 VAL HG21 . 30747 1 17 . 1 . 1 3 3 VAL HG22 H 1 0.932 0.000 . 2 . . . . A 3 VAL HG22 . 30747 1 18 . 1 . 1 3 3 VAL HG23 H 1 0.932 0.000 . 2 . . . . A 3 VAL HG23 . 30747 1 19 . 1 . 1 3 3 VAL CA C 13 64.980 0.000 . 1 . . . . A 3 VAL CA . 30747 1 20 . 1 . 1 3 3 VAL CB C 13 31.535 0.000 . 1 . . . . A 3 VAL CB . 30747 1 21 . 1 . 1 3 3 VAL CG1 C 13 21.487 0.000 . 2 . . . . A 3 VAL CG1 . 30747 1 22 . 1 . 1 3 3 VAL CG2 C 13 20.811 0.000 . 2 . . . . A 3 VAL CG2 . 30747 1 23 . 1 . 1 4 4 ALA H H 1 7.858 0.000 . 1 . . . . A 4 ALA H . 30747 1 24 . 1 . 1 4 4 ALA HA H 1 4.219 0.000 . 1 . . . . A 4 ALA HA . 30747 1 25 . 1 . 1 4 4 ALA HB1 H 1 1.382 0.000 . 1 . . . . A 4 ALA HB1 . 30747 1 26 . 1 . 1 4 4 ALA HB2 H 1 1.382 0.000 . 1 . . . . A 4 ALA HB2 . 30747 1 27 . 1 . 1 4 4 ALA HB3 H 1 1.382 0.000 . 1 . . . . A 4 ALA HB3 . 30747 1 28 . 1 . 1 4 4 ALA CA C 13 53.580 0.000 . 1 . . . . A 4 ALA CA . 30747 1 29 . 1 . 1 4 4 ALA CB C 13 19.646 0.000 . 1 . . . . A 4 ALA CB . 30747 1 30 . 1 . 1 5 5 VAL H H 1 7.605 0.000 . 1 . . . . A 5 VAL H . 30747 1 31 . 1 . 1 5 5 VAL HA H 1 4.092 0.000 . 1 . . . . A 5 VAL HA . 30747 1 32 . 1 . 1 5 5 VAL HB H 1 1.969 0.000 . 1 . . . . A 5 VAL HB . 30747 1 33 . 1 . 1 5 5 VAL HG21 H 1 0.697 0.000 . 2 . . . . A 5 VAL HG21 . 30747 1 34 . 1 . 1 5 5 VAL HG22 H 1 0.697 0.000 . 2 . . . . A 5 VAL HG22 . 30747 1 35 . 1 . 1 5 5 VAL HG23 H 1 0.697 0.000 . 2 . . . . A 5 VAL HG23 . 30747 1 36 . 1 . 1 5 5 VAL CA C 13 60.994 0.000 . 1 . . . . A 5 VAL CA . 30747 1 37 . 1 . 1 5 5 VAL CB C 13 32.747 0.000 . 1 . . . . A 5 VAL CB . 30747 1 38 . 1 . 1 5 5 VAL CG1 C 13 19.949 0.000 . 2 . . . . A 5 VAL CG1 . 30747 1 39 . 1 . 1 5 5 VAL CG2 C 13 22.303 0.000 . 2 . . . . A 5 VAL CG2 . 30747 1 40 . 1 . 1 6 6 GLN H H 1 8.831 0.000 . 1 . . . . A 6 GLN H . 30747 1 41 . 1 . 1 6 6 GLN HA H 1 4.168 0.000 . 1 . . . . A 6 GLN HA . 30747 1 42 . 1 . 1 6 6 GLN HB2 H 1 2.061 0.000 . 2 . . . . A 6 GLN HB2 . 30747 1 43 . 1 . 1 6 6 GLN HB3 H 1 2.061 0.000 . 2 . . . . A 6 GLN HB3 . 30747 1 44 . 1 . 1 6 6 GLN HG2 H 1 2.399 0.000 . 2 . . . . A 6 GLN HG2 . 30747 1 45 . 1 . 1 6 6 GLN HG3 H 1 2.315 0.000 . 2 . . . . A 6 GLN HG3 . 30747 1 46 . 1 . 1 6 6 GLN CA C 13 59.712 0.000 . 1 . . . . A 6 GLN CA . 30747 1 47 . 1 . 1 6 6 GLN CB C 13 27.898 0.000 . 1 . . . . A 6 GLN CB . 30747 1 48 . 1 . 1 6 6 GLN CG C 13 33.633 0.000 . 1 . . . . A 6 GLN CG . 30747 1 49 . 1 . 1 7 7 PHE H H 1 8.319 0.000 . 1 . . . . A 7 PHE H . 30747 1 50 . 1 . 1 7 7 PHE HA H 1 4.506 0.000 . 1 . . . . A 7 PHE HA . 30747 1 51 . 1 . 1 7 7 PHE HB2 H 1 3.304 0.000 . 2 . . . . A 7 PHE HB2 . 30747 1 52 . 1 . 1 7 7 PHE HB3 H 1 2.969 0.000 . 2 . . . . A 7 PHE HB3 . 30747 1 53 . 1 . 1 7 7 PHE HD1 H 1 7.225 0.000 . 3 . . . . A 7 PHE HD1 . 30747 1 54 . 1 . 1 7 7 PHE HD2 H 1 7.225 0.000 . 3 . . . . A 7 PHE HD2 . 30747 1 55 . 1 . 1 7 7 PHE HE1 H 1 7.351 0.000 . 3 . . . . A 7 PHE HE1 . 30747 1 56 . 1 . 1 7 7 PHE HE2 H 1 7.351 0.000 . 3 . . . . A 7 PHE HE2 . 30747 1 57 . 1 . 1 7 7 PHE CA C 13 59.362 0.000 . 1 . . . . A 7 PHE CA . 30747 1 58 . 1 . 1 7 7 PHE CB C 13 38.319 0.000 . 1 . . . . A 7 PHE CB . 30747 1 59 . 1 . 1 8 8 LEU H H 1 7.288 0.000 . 1 . . . . A 8 LEU H . 30747 1 60 . 1 . 1 8 8 LEU HA H 1 4.413 0.000 . 1 . . . . A 8 LEU HA . 30747 1 61 . 1 . 1 8 8 LEU HB2 H 1 1.696 0.000 . 2 . . . . A 8 LEU HB2 . 30747 1 62 . 1 . 1 8 8 LEU HB3 H 1 1.611 0.000 . 2 . . . . A 8 LEU HB3 . 30747 1 63 . 1 . 1 8 8 LEU HG H 1 1.283 0.000 . 1 . . . . A 8 LEU HG . 30747 1 64 . 1 . 1 8 8 LEU CA C 13 54.070 0.000 . 1 . . . . A 8 LEU CA . 30747 1 65 . 1 . 1 8 8 LEU CG C 13 26.313 0.000 . 1 . . . . A 8 LEU CG . 30747 1 stop_ save_