################################### # 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 16495 _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 3 '2D 1H-1H NOESY' . . . 16495 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 SER HA H 1 4.232 0.000 . . . . . . 1 SER HA . 16495 1 2 . 1 1 1 1 SER HB2 H 1 3.821 0.000 . . . . . . 1 SER HB . 16495 1 3 . 1 1 1 1 SER HB3 H 1 3.821 0.000 . . . . . . 1 SER HB . 16495 1 4 . 1 1 1 1 SER HG H 1 3.735 0.000 . . . . . . 1 SER HG . 16495 1 5 . 1 1 2 2 PRO HA H 1 4.203 0.000 . . . . . . 2 PRO HA . 16495 1 6 . 1 1 2 2 PRO HB2 H 1 2.036 0.000 . . . . . . 2 PRO HB2 . 16495 1 7 . 1 1 2 2 PRO HB3 H 1 1.552 0.000 . . . . . . 2 PRO HB3 . 16495 1 8 . 1 1 2 2 PRO HD2 H 1 3.520 0.000 . . . . . . 2 PRO HD2 . 16495 1 9 . 1 1 2 2 PRO HD3 H 1 3.407 0.000 . . . . . . 2 PRO HD3 . 16495 1 10 . 1 1 2 2 PRO HG2 H 1 1.787 0.000 . . . . . . 2 PRO HG2 . 16495 1 11 . 1 1 2 2 PRO HG3 H 1 1.717 0.000 . . . . . . 2 PRO HG3 . 16495 1 12 . 1 1 3 3 ALA H H 1 8.222 0.000 . . . . . . 3 ALA H . 16495 1 13 . 1 1 3 3 ALA HA H 1 4.005 0.000 . . . . . . 3 ALA HA . 16495 1 14 . 1 1 3 3 ALA HB1 H 1 1.087 0.000 . . . . . . 3 ALA HB . 16495 1 15 . 1 1 3 3 ALA HB2 H 1 1.087 0.000 . . . . . . 3 ALA HB . 16495 1 16 . 1 1 3 3 ALA HB3 H 1 1.087 0.000 . . . . . . 3 ALA HB . 16495 1 17 . 1 1 4 4 PHE H H 1 7.921 0.000 . . . . . . 4 PHE H . 16495 1 18 . 1 1 4 4 PHE HA H 1 4.366 0.000 . . . . . . 4 PHE HA . 16495 1 19 . 1 1 4 4 PHE HB2 H 1 2.938 0.000 . . . . . . 4 PHE HB2 . 16495 1 20 . 1 1 4 4 PHE HB3 H 1 2.788 0.000 . . . . . . 4 PHE HB3 . 16495 1 21 . 1 1 4 4 PHE HD1 H 1 7.017 0.000 . . . . . . 4 PHE HD . 16495 1 22 . 1 1 4 4 PHE HD2 H 1 7.017 0.000 . . . . . . 4 PHE HD . 16495 1 23 . 1 1 4 4 PHE HE1 H 1 7.119 0.000 . . . . . . 4 PHE HE . 16495 1 24 . 1 1 4 4 PHE HE2 H 1 7.119 0.000 . . . . . . 4 PHE HE . 16495 1 25 . 1 1 5 5 ASP H H 1 8.064 0.000 . . . . . . 5 ASP H . 16495 1 26 . 1 1 5 5 ASP HA H 1 4.338 0.000 . . . . . . 5 ASP HA . 16495 1 27 . 1 1 5 5 ASP HB2 H 1 2.428 0.000 . . . . . . 5 ASP HB . 16495 1 28 . 1 1 5 5 ASP HB3 H 1 2.428 0.000 . . . . . . 5 ASP HB . 16495 1 29 . 1 1 6 6 ASN H H 1 8.027 0.000 . . . . . . 6 ASN H . 16495 1 30 . 1 1 6 6 ASN HA H 1 4.381 0.000 . . . . . . 6 ASN HA . 16495 1 31 . 1 1 6 6 ASN HB2 H 1 2.565 0.000 . . . . . . 6 ASN HB2 . 16495 1 32 . 1 1 6 6 ASN HB3 H 1 2.516 0.000 . . . . . . 6 ASN HB3 . 16495 1 33 . 1 1 6 6 ASN HD21 H 1 7.394 0.000 . . . . . . 6 ASN HD2 . 16495 1 34 . 1 1 6 6 ASN HD22 H 1 7.394 0.000 . . . . . . 6 ASN HD2 . 16495 1 35 . 1 1 7 7 LEU H H 1 7.928 0.000 . . . . . . 7 LEU H . 16495 1 36 . 1 1 7 7 LEU HA H 1 3.984 0.000 . . . . . . 7 LEU HA . 16495 1 37 . 1 1 7 7 LEU HB2 H 1 1.271 0.000 . . . . . . 7 LEU HB2 . 16495 1 38 . 1 1 7 7 LEU HB3 H 1 1.134 0.000 . . . . . . 7 LEU HB3 . 16495 1 39 . 1 1 7 7 LEU HD11 H 1 0.664 0.000 . . . . . . 7 LEU HD1 . 16495 1 40 . 1 1 7 7 LEU HD12 H 1 0.664 0.000 . . . . . . 7 LEU HD1 . 16495 1 41 . 1 1 7 7 LEU HD13 H 1 0.664 0.000 . . . . . . 7 LEU HD1 . 16495 1 42 . 1 1 7 7 LEU HD21 H 1 0.580 0.000 . . . . . . 7 LEU HD2 . 16495 1 43 . 1 1 7 7 LEU HD22 H 1 0.580 0.000 . . . . . . 7 LEU HD2 . 16495 1 44 . 1 1 7 7 LEU HD23 H 1 0.580 0.000 . . . . . . 7 LEU HD2 . 16495 1 45 . 1 1 8 8 TYR H H 1 7.833 0.000 . . . . . . 8 TYR H . 16495 1 46 . 1 1 8 8 TYR HA H 1 4.218 0.000 . . . . . . 8 TYR HA . 16495 1 47 . 1 1 8 8 TYR HB2 H 1 2.537 0.000 . . . . . . 8 TYR HB . 16495 1 48 . 1 1 8 8 TYR HB3 H 1 2.537 0.000 . . . . . . 8 TYR HB . 16495 1 49 . 1 1 8 8 TYR HD1 H 1 6.562 0.000 . . . . . . 8 TYR HD . 16495 1 50 . 1 1 8 8 TYR HD2 H 1 6.562 0.000 . . . . . . 8 TYR HD . 16495 1 51 . 1 1 8 8 TYR HE1 H 1 6.762 0.000 . . . . . . 8 TYR HE . 16495 1 52 . 1 1 8 8 TYR HE2 H 1 6.762 0.000 . . . . . . 8 TYR HE . 16495 1 53 . 1 1 9 9 TYR H H 1 7.698 0.000 . . . . . . 9 TYR H . 16495 1 54 . 1 1 9 9 TYR HA H 1 4.220 0.000 . . . . . . 9 TYR HA . 16495 1 55 . 1 1 9 9 TYR HB2 H 1 2.674 0.000 . . . . . . 9 TYR HB . 16495 1 56 . 1 1 9 9 TYR HB3 H 1 2.674 0.000 . . . . . . 9 TYR HB . 16495 1 57 . 1 1 9 9 TYR HD1 H 1 6.823 0.000 . . . . . . 9 TYR HD . 16495 1 58 . 1 1 9 9 TYR HD2 H 1 6.823 0.000 . . . . . . 9 TYR HD . 16495 1 59 . 1 1 9 9 TYR HE1 H 1 6.869 0.000 . . . . . . 9 TYR HE . 16495 1 60 . 1 1 9 9 TYR HE2 H 1 6.869 0.000 . . . . . . 9 TYR HE . 16495 1 61 . 1 1 10 10 TRP H H 1 7.598 0.000 . . . . . . 10 TRP H . 16495 1 62 . 1 1 10 10 TRP HA H 1 4.403 0.000 . . . . . . 10 TRP HA . 16495 1 63 . 1 1 10 10 TRP HB2 H 1 3.091 0.000 . . . . . . 10 TRP HB2 . 16495 1 64 . 1 1 10 10 TRP HB3 H 1 2.998 0.000 . . . . . . 10 TRP HB3 . 16495 1 65 . 1 1 10 10 TRP HD1 H 1 7.368 0.000 . . . . . . 10 TRP HD1 . 16495 1 66 . 1 1 10 10 TRP HZ3 H 1 6.988 0.000 . . . . . . 10 TRP HZ3 . 16495 1 67 . 1 1 11 11 ASP H H 1 7.888 0.000 . . . . . . 11 ASP H . 16495 1 68 . 1 1 11 11 ASP HA H 1 4.314 0.000 . . . . . . 11 ASP HA . 16495 1 69 . 1 1 11 11 ASP HB2 H 1 2.287 0.000 . . . . . . 11 ASP HB . 16495 1 70 . 1 1 11 11 ASP HB3 H 1 2.287 0.000 . . . . . . 11 ASP HB . 16495 1 71 . 1 1 12 12 GLN H H 1 7.727 0.000 . . . . . . 12 GLN H . 16495 1 72 . 1 1 12 12 GLN HA H 1 4.050 0.000 . . . . . . 12 GLN HA . 16495 1 73 . 1 1 12 12 GLN HB2 H 1 1.871 0.000 . . . . . . 12 GLN HB2 . 16495 1 74 . 1 1 12 12 GLN HB3 H 1 1.655 0.000 . . . . . . 12 GLN HB3 . 16495 1 75 . 1 1 12 12 GLN HG2 H 1 2.033 0.000 . . . . . . 12 GLN HG . 16495 1 76 . 1 1 12 12 GLN HG3 H 1 2.033 0.000 . . . . . . 12 GLN HG . 16495 1 77 . 1 1 13 13 ASP H H 1 8.253 0.000 . . . . . . 13 ASP H . 16495 1 78 . 1 1 13 13 ASP HA H 1 4.650 0.000 . . . . . . 13 ASP HA . 16495 1 79 . 1 1 13 13 ASP HB2 H 1 2.491 0.000 . . . . . . 13 ASP HB2 . 16495 1 80 . 1 1 13 13 ASP HB3 H 1 2.287 0.000 . . . . . . 13 ASP HB3 . 16495 1 81 . 1 1 14 14 PRO HA H 1 4.421 0.000 . . . . . . 14 PRO HA . 16495 1 82 . 1 1 14 14 PRO HB2 H 1 2.098 0.000 . . . . . . 14 PRO HB2 . 16495 1 83 . 1 1 14 14 PRO HB3 H 1 1.702 0.000 . . . . . . 14 PRO HB3 . 16495 1 84 . 1 1 14 14 PRO HD2 H 1 3.573 0.000 . . . . . . 14 PRO HD2 . 16495 1 85 . 1 1 14 14 PRO HD3 H 1 3.432 0.000 . . . . . . 14 PRO HD3 . 16495 1 86 . 1 1 14 14 PRO HG2 H 1 1.836 0.000 . . . . . . 14 PRO HG2 . 16495 1 87 . 1 1 14 14 PRO HG3 H 1 1.791 0.000 . . . . . . 14 PRO HG3 . 16495 1 88 . 1 1 15 15 PRO HA H 1 4.422 0.000 . . . . . . 15 PRO HA . 16495 1 89 . 1 1 15 15 PRO HB2 H 1 2.081 0.000 . . . . . . 15 PRO HB . 16495 1 90 . 1 1 15 15 PRO HB3 H 1 2.081 0.000 . . . . . . 15 PRO HB . 16495 1 91 . 1 1 15 15 PRO HD2 H 1 3.578 0.000 . . . . . . 15 PRO HD2 . 16495 1 92 . 1 1 15 15 PRO HD3 H 1 3.439 0.000 . . . . . . 15 PRO HD3 . 16495 1 93 . 1 1 15 15 PRO HG2 H 1 1.708 0.000 . . . . . . 15 PRO HG . 16495 1 94 . 1 1 15 15 PRO HG3 H 1 1.708 0.000 . . . . . . 15 PRO HG . 16495 1 95 . 1 1 16 16 GLU H H 1 7.832 0.000 . . . . . . 16 GLU H . 16495 1 96 . 1 1 16 16 GLU HA H 1 3.889 0.000 . . . . . . 16 GLU HA . 16495 1 97 . 1 1 16 16 GLU HB2 H 1 1.835 0.000 . . . . . . 16 GLU HB2 . 16495 1 98 . 1 1 16 16 GLU HB3 H 1 1.686 0.000 . . . . . . 16 GLU HB3 . 16495 1 99 . 1 1 16 16 GLU HG2 H 1 2.038 0.000 . . . . . . 16 GLU HG . 16495 1 100 . 1 1 16 16 GLU HG3 H 1 2.038 0.000 . . . . . . 16 GLU HG . 16495 1 stop_ save_