################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11004 _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 $chemical_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' 1 $sample_1 isotropic 11004 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11004 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 GLY HA2 H 1 4.005 . . 2 . . . . 1 GLY HA1 . 11004 1 2 . 1 1 1 1 GLY HA3 H 1 3.936 . . 2 . . . . 1 GLY HA2 . 11004 1 3 . 1 1 2 2 ALA H H 1 8.532 . . 1 . . . . 2 ALA HN . 11004 1 4 . 1 1 2 2 ALA HA H 1 4.409 . . 1 . . . . 2 ALA HA . 11004 1 5 . 1 1 2 2 ALA HB1 H 1 1.477 . . 1 . . . . 2 ALA HB1 . 11004 1 6 . 1 1 2 2 ALA HB2 H 1 1.477 . . 1 . . . . 2 ALA HB1 . 11004 1 7 . 1 1 2 2 ALA HB3 H 1 1.477 . . 1 . . . . 2 ALA HB1 . 11004 1 8 . 1 1 3 3 ALA H H 1 8.316 . . 1 . . . . 3 ALA HN . 11004 1 9 . 1 1 3 3 ALA HA H 1 4.392 . . 1 . . . . 3 ALA HA . 11004 1 10 . 1 1 3 3 ALA HB1 H 1 1.472 . . 1 . . . . 3 ALA HB1 . 11004 1 11 . 1 1 3 3 ALA HB2 H 1 1.472 . . 1 . . . . 3 ALA HB1 . 11004 1 12 . 1 1 3 3 ALA HB3 H 1 1.472 . . 1 . . . . 3 ALA HB1 . 11004 1 13 . 1 1 4 4 ILE H H 1 7.733 . . 1 . . . . 4 ILE HN . 11004 1 14 . 1 1 4 4 ILE HA H 1 4.190 . . 1 . . . . 4 ILE HA . 11004 1 15 . 1 1 4 4 ILE HB H 1 1.982 . . 1 . . . . 4 ILE HB . 11004 1 16 . 1 1 4 4 ILE HG12 H 1 1.593 . . 1 . . . . 4 ILE HG11 . 11004 1 17 . 1 1 4 4 ILE HD11 H 1 1.011 . . 1 . . . . 4 ILE HD11 . 11004 1 18 . 1 1 4 4 ILE HD12 H 1 1.011 . . 1 . . . . 4 ILE HD11 . 11004 1 19 . 1 1 4 4 ILE HD13 H 1 1.011 . . 1 . . . . 4 ILE HD11 . 11004 1 20 . 1 1 4 4 ILE HG21 H 1 1.270 . . 1 . . . . 4 ILE HG21 . 11004 1 21 . 1 1 4 4 ILE HG22 H 1 1.270 . . 1 . . . . 4 ILE HG21 . 11004 1 22 . 1 1 4 4 ILE HG23 H 1 1.270 . . 1 . . . . 4 ILE HG21 . 11004 1 23 . 1 1 5 5 GLY H H 1 7.961 . . 1 . . . . 5 GLY HN . 11004 1 24 . 1 1 5 5 GLY HA2 H 1 4.064 . . 2 . . . . 5 GLY HA1 . 11004 1 25 . 1 1 5 5 GLY HA3 H 1 3.988 . . 2 . . . . 5 GLY HA2 . 11004 1 26 . 1 1 6 6 LEU H H 1 7.868 . . 1 . . . . 6 LEU HN . 11004 1 27 . 1 1 6 6 LEU HA H 1 4.298 . . 1 . . . . 6 LEU HA . 11004 1 28 . 1 1 6 6 LEU HB2 H 1 1.672 . . 2 . . . . 6 LEU HB1 . 11004 1 29 . 1 1 6 6 LEU HB3 H 1 1.600 . . 2 . . . . 6 LEU HB2 . 11004 1 30 . 1 1 6 6 LEU HG H 1 1.500 . . 1 . . . . 6 LEU HG . 11004 1 31 . 1 1 6 6 LEU HD11 H 1 0.899 . . 2 . . . . 6 LEU HD11 . 11004 1 32 . 1 1 6 6 LEU HD12 H 1 0.899 . . 2 . . . . 6 LEU HD11 . 11004 1 33 . 1 1 6 6 LEU HD13 H 1 0.899 . . 2 . . . . 6 LEU HD11 . 11004 1 34 . 1 1 7 7 ALA H H 1 8.153 . . 1 . . . . 7 ALA HN . 11004 1 35 . 1 1 7 7 ALA HA H 1 4.184 . . 1 . . . . 7 ALA HA . 11004 1 36 . 1 1 7 7 ALA HB1 H 1 1.437 . . 1 . . . . 7 ALA HB1 . 11004 1 37 . 1 1 7 7 ALA HB2 H 1 1.437 . . 1 . . . . 7 ALA HB1 . 11004 1 38 . 1 1 7 7 ALA HB3 H 1 1.437 . . 1 . . . . 7 ALA HB1 . 11004 1 39 . 1 1 8 8 TRP H H 1 7.415 . . 1 . . . . 8 TRP HN . 11004 1 40 . 1 1 8 8 TRP HA H 1 4.551 . . 1 . . . . 8 TRP HA . 11004 1 41 . 1 1 8 8 TRP HB2 H 1 3.512 . . 2 . . . . 8 TRP HB1 . 11004 1 42 . 1 1 8 8 TRP HB3 H 1 3.299 . . 2 . . . . 8 TRP HB2 . 11004 1 43 . 1 1 8 8 TRP HD1 H 1 7.394 . . 1 . . . . 8 TRP HD1 . 11004 1 44 . 1 1 8 8 TRP HE1 H 1 9.970 . . 1 . . . . 8 TRP HE1 . 11004 1 45 . 1 1 8 8 TRP HZ2 H 1 7.422 . . 1 . . . . 8 TRP HZ2 . 11004 1 46 . 1 1 8 8 TRP HH2 H 1 7.137 . . 1 . . . . 8 TRP HH2 . 11004 1 47 . 1 1 8 8 TRP HZ3 H 1 7.039 . . 1 . . . . 8 TRP HZ3 . 11004 1 48 . 1 1 8 8 TRP HE3 H 1 7.549 . . 1 . . . . 8 TRP HE3 . 11004 1 49 . 1 1 9 9 ILE H H 1 7.179 . . 1 . . . . 9 ILE HN . 11004 1 50 . 1 1 9 9 ILE HA H 1 4.068 . . 1 . . . . 9 ILE HA . 11004 1 51 . 1 1 9 9 ILE HB H 1 1.833 . . 1 . . . . 9 ILE HB . 11004 1 52 . 1 1 9 9 ILE HG12 H 1 0.956 . . 1 . . . . 9 ILE HG11 . 11004 1 53 . 1 1 9 9 ILE HG13 H 1 0.887 . . 1 . . . . 9 ILE HG12 . 11004 1 54 . 1 1 9 9 ILE HD11 H 1 0.622 . . 1 . . . . 9 ILE HD11 . 11004 1 55 . 1 1 9 9 ILE HD12 H 1 0.622 . . 1 . . . . 9 ILE HD11 . 11004 1 56 . 1 1 9 9 ILE HD13 H 1 0.622 . . 1 . . . . 9 ILE HD11 . 11004 1 57 . 1 1 9 9 ILE HG21 H 1 0.773 . . 1 . . . . 9 ILE HG21 . 11004 1 58 . 1 1 9 9 ILE HG22 H 1 0.773 . . 1 . . . . 9 ILE HG21 . 11004 1 59 . 1 1 9 9 ILE HG23 H 1 0.773 . . 1 . . . . 9 ILE HG21 . 11004 1 60 . 1 1 10 10 PRO HA H 1 4.372 . . 1 . . . . 10 PRO HA . 11004 1 61 . 1 1 10 10 PRO HB2 H 1 2.464 . . 2 . . . . 10 PRO HB1 . 11004 1 62 . 1 1 10 10 PRO HB3 H 1 2.267 . . 2 . . . . 10 PRO HB2 . 11004 1 63 . 1 1 10 10 PRO HG2 H 1 1.997 . . 2 . . . . 10 PRO HG1 . 11004 1 64 . 1 1 10 10 PRO HG3 H 1 1.789 . . 2 . . . . 10 PRO HG2 . 11004 1 65 . 1 1 10 10 PRO HD2 H 1 3.986 . . 2 . . . . 10 PRO HD1 . 11004 1 66 . 1 1 10 10 PRO HD3 H 1 3.583 . . 2 . . . . 10 PRO HD2 . 11004 1 67 . 1 1 11 11 TYR H H 1 7.562 . . 1 . . . . 11 TYR HN . 11004 1 68 . 1 1 11 11 TYR HA H 1 4.208 . . 1 . . . . 11 TYR HA . 11004 1 69 . 1 1 11 11 TYR HB2 H 1 2.801 . . 2 . . . . 11 TYR HB1 . 11004 1 70 . 1 1 11 11 TYR HB3 H 1 2.826 . . 2 . . . . 11 TYR HB2 . 11004 1 71 . 1 1 11 11 TYR HD1 H 1 6.776 . . 3 . . . . 11 TYR HD1 . 11004 1 72 . 1 1 12 12 PHE H H 1 7.992 . . 1 . . . . 12 PHE HN . 11004 1 73 . 1 1 12 12 PHE HA H 1 4.647 . . 1 . . . . 12 PHE HA . 11004 1 74 . 1 1 12 12 PHE HB2 H 1 2.924 . . 2 . . . . 12 PHE HB1 . 11004 1 75 . 1 1 12 12 PHE HB3 H 1 3.309 . . 2 . . . . 12 PHE HB2 . 11004 1 76 . 1 1 12 12 PHE HD1 H 1 7.373 . . 3 . . . . 12 PHE HD1 . 11004 1 77 . 1 1 12 12 PHE HE1 H 1 7.245 . . 3 . . . . 12 PHE HE1 . 11004 1 78 . 1 1 13 13 GLY H H 1 7.735 . . 1 . . . . 13 GLY HN . 11004 1 79 . 1 1 13 13 GLY HA2 H 1 4.079 . . 2 . . . . 13 GLY HA2 . 11004 1 80 . 1 1 14 14 PRO HA H 1 4.490 . . 1 . . . . 14 PRO HA . 11004 1 81 . 1 1 14 14 PRO HB2 H 1 2.349 . . 2 . . . . 14 PRO HB1 . 11004 1 82 . 1 1 14 14 PRO HB3 H 1 2.061 . . 2 . . . . 14 PRO HB2 . 11004 1 83 . 1 1 14 14 PRO HG2 H 1 1.999 . . 2 . . . . 14 PRO HG2 . 11004 1 84 . 1 1 14 14 PRO HD2 H 1 4.082 . . 2 . . . . 14 PRO HD1 . 11004 1 85 . 1 1 14 14 PRO HD3 H 1 3.647 . . 2 . . . . 14 PRO HD2 . 11004 1 86 . 1 1 15 15 ALA H H 1 8.386 . . 1 . . . . 15 ALA HN . 11004 1 87 . 1 1 15 15 ALA HA H 1 4.362 . . 1 . . . . 15 ALA HA . 11004 1 88 . 1 1 15 15 ALA HB1 H 1 1.437 . . 1 . . . . 15 ALA HB1 . 11004 1 89 . 1 1 15 15 ALA HB2 H 1 1.437 . . 1 . . . . 15 ALA HB1 . 11004 1 90 . 1 1 15 15 ALA HB3 H 1 1.437 . . 1 . . . . 15 ALA HB1 . 11004 1 91 . 1 1 16 16 ALA H H 1 7.901 . . 1 . . . . 16 ALA HN . 11004 1 92 . 1 1 16 16 ALA HA H 1 4.132 . . 1 . . . . 16 ALA HA . 11004 1 93 . 1 1 16 16 ALA HB1 H 1 1.360 . . 1 . . . . 16 ALA HB1 . 11004 1 94 . 1 1 16 16 ALA HB2 H 1 1.360 . . 1 . . . . 16 ALA HB1 . 11004 1 95 . 1 1 16 16 ALA HB3 H 1 1.360 . . 1 . . . . 16 ALA HB1 . 11004 1 stop_ save_