################################### # 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 19701 _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' . . . 19701 1 2 '2D 1H-1H COSY' . . . 19701 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 LEU H H 1 8.307 0.01 . . . . . A 1 LEU H1 . 19701 1 2 . 1 1 1 1 LEU HA H 1 4.016 0.01 . . . . . A 1 LEU HA . 19701 1 3 . 1 1 1 1 LEU HB2 H 1 2.003 0.01 . . . . . A 1 LEU HB2 . 19701 1 4 . 1 1 1 1 LEU HB3 H 1 1.957 0.01 . . . . . A 1 LEU HB3 . 19701 1 5 . 1 1 1 1 LEU HG H 1 1.777 0.01 . . . . . A 1 LEU HG . 19701 1 6 . 1 1 1 1 LEU HD11 H 1 1.604 0.01 . . . . . A 1 LEU HD11 . 19701 1 7 . 1 1 1 1 LEU HD12 H 1 1.132 0.01 . . . . . A 1 LEU HD12 . 19701 1 8 . 1 1 1 1 LEU HD13 H 1 0.619 0.01 . . . . . A 1 LEU HD13 . 19701 1 9 . 1 1 1 1 LEU HD21 H 1 0.54 0.01 . . . . . A 1 LEU HD21 . 19701 1 10 . 1 1 1 1 LEU HD22 H 1 0.54 0.01 . . . . . A 1 LEU HD22 . 19701 1 11 . 1 1 1 1 LEU HD23 H 1 0.54 0.01 . . . . . A 1 LEU HD23 . 19701 1 12 . 1 1 2 2 VAL H H 1 7.894 0.01 . . . . . A 2 VAL H . 19701 1 13 . 1 1 2 2 VAL HA H 1 3.708 0.01 . . . . . A 2 VAL HA . 19701 1 14 . 1 1 2 2 VAL HB H 1 1.581 0.01 . . . . . A 2 VAL HB . 19701 1 15 . 1 1 2 2 VAL HG11 H 1 0.537 0.01 . . . . . A 2 VAL HG11 . 19701 1 16 . 1 1 2 2 VAL HG12 H 1 0.537 0.01 . . . . . A 2 VAL HG12 . 19701 1 17 . 1 1 2 2 VAL HG13 H 1 0.537 0.01 . . . . . A 2 VAL HG13 . 19701 1 18 . 1 1 2 2 VAL HG21 H 1 0.435 0.01 . . . . . A 2 VAL HG21 . 19701 1 19 . 1 1 2 2 VAL HG22 H 1 0.435 0.01 . . . . . A 2 VAL HG22 . 19701 1 20 . 1 1 2 2 VAL HG23 H 1 0.435 0.01 . . . . . A 2 VAL HG23 . 19701 1 21 . 1 1 3 3 PHE H H 1 8.109 0.01 . . . . . A 3 PHE H . 19701 1 22 . 1 1 3 3 PHE HA H 1 4.267 0.01 . . . . . A 3 PHE HA . 19701 1 23 . 1 1 3 3 PHE HD1 H 1 0.603 0.01 . . . . . A 3 PHE HD1 . 19701 1 24 . 1 1 3 3 PHE HD2 H 1 0.603 0.01 . . . . . A 3 PHE HD2 . 19701 1 25 . 1 1 4 4 PHE H H 1 8.026 0.01 . . . . . A 4 PHE H . 19701 1 26 . 1 1 4 4 PHE HA H 1 4.24 0.01 . . . . . A 4 PHE HA . 19701 1 27 . 1 1 4 4 PHE HB2 H 1 2.75 0.01 . . . . . A 4 PHE HB2 . 19701 1 28 . 1 1 4 4 PHE HB3 H 1 2.613 0.01 . . . . . A 4 PHE HB3 . 19701 1 29 . 1 1 4 4 PHE HD2 H 1 2.596 0.01 . . . . . A 4 PHE HD2 . 19701 1 30 . 1 1 5 5 ALA H H 1 8.023 0.01 . . . . . A 5 ALA H . 19701 1 31 . 1 1 5 5 ALA HA H 1 3.901 0.01 . . . . . A 5 ALA HA . 19701 1 32 . 1 1 5 5 ALA HB1 H 1 1.045 0.01 . . . . . A 5 ALA HB1 . 19701 1 33 . 1 1 5 5 ALA HB2 H 1 1.045 0.01 . . . . . A 5 ALA HB2 . 19701 1 34 . 1 1 5 5 ALA HB3 H 1 1.045 0.01 . . . . . A 5 ALA HB3 . 19701 1 35 . 1 1 6 6 GLU H H 1 8.138 0.01 . . . . . A 6 GLU H . 19701 1 36 . 1 1 6 6 GLU HA H 1 3.87 0.01 . . . . . A 6 GLU HA . 19701 1 37 . 1 1 6 6 GLU HB2 H 1 2.671 0.01 . . . . . A 6 GLU HB2 . 19701 1 38 . 1 1 6 6 GLU HB3 H 1 2.617 0.01 . . . . . A 6 GLU HB3 . 19701 1 39 . 1 1 6 6 GLU HG2 H 1 1.716 0.01 . . . . . A 6 GLU HG2 . 19701 1 40 . 1 1 6 6 GLU HG3 H 1 1.589 0.01 . . . . . A 6 GLU HG3 . 19701 1 41 . 1 1 7 7 ASP H H 1 8.231 0.01 . . . . . A 7 ASP H . 19701 1 42 . 1 1 7 7 ASP HA H 1 4.322 0.01 . . . . . A 7 ASP HA . 19701 1 43 . 1 1 7 7 ASP HB2 H 1 2.442 0.01 . . . . . A 7 ASP HB2 . 19701 1 44 . 1 1 7 7 ASP HB3 H 1 2.329 0.01 . . . . . A 7 ASP HB3 . 19701 1 45 . 1 1 8 8 VAL H H 1 7.954 0.01 . . . . . A 8 VAL H . 19701 1 46 . 1 1 8 8 VAL HA H 1 3.822 0.01 . . . . . A 8 VAL HA . 19701 1 47 . 1 1 8 8 VAL HB H 1 1.873 0.01 . . . . . A 8 VAL HB . 19701 1 48 . 1 1 8 8 VAL HG11 H 1 1.051 0.01 . . . . . A 8 VAL HG11 . 19701 1 49 . 1 1 8 8 VAL HG12 H 1 1.051 0.01 . . . . . A 8 VAL HG12 . 19701 1 50 . 1 1 8 8 VAL HG13 H 1 1.051 0.01 . . . . . A 8 VAL HG13 . 19701 1 51 . 1 1 8 8 VAL HG21 H 1 0.644 0.01 . . . . . A 8 VAL HG21 . 19701 1 52 . 1 1 8 8 VAL HG22 H 1 0.644 0.01 . . . . . A 8 VAL HG22 . 19701 1 53 . 1 1 8 8 VAL HG23 H 1 0.644 0.01 . . . . . A 8 VAL HG23 . 19701 1 54 . 1 1 9 9 GLY H H 1 8.341 0.01 . . . . . A 9 GLY H . 19701 1 55 . 1 1 9 9 GLY HA2 H 1 3.668 0.01 . . . . . A 9 GLY HA2 . 19701 1 56 . 1 1 9 9 GLY HA3 H 1 3.668 0.01 . . . . . A 9 GLY HA3 . 19701 1 57 . 1 1 10 10 SER H H 1 7.94 0.01 . . . . . A 10 SER H . 19701 1 58 . 1 1 10 10 SER HA H 1 4.127 0.01 . . . . . A 10 SER HA . 19701 1 59 . 1 1 10 10 SER HB2 H 1 3.586 0.01 . . . . . A 10 SER HB2 . 19701 1 60 . 1 1 10 10 SER HB3 H 1 3.545 0.01 . . . . . A 10 SER HB3 . 19701 1 61 . 1 1 11 11 ASN H H 1 7.809 0.01 . . . . . A 11 ASN H . 19701 1 62 . 1 1 11 11 ASN HA H 1 3.798 0.01 . . . . . A 11 ASN HA . 19701 1 63 . 1 1 11 11 ASN HB2 H 1 1.877 0.01 . . . . . A 11 ASN HB2 . 19701 1 64 . 1 1 11 11 ASN HB3 H 1 1.743 0.01 . . . . . A 11 ASN HB3 . 19701 1 65 . 1 1 11 11 ASN HD21 H 1 1.712 0.01 . . . . . A 11 ASN HD21 . 19701 1 66 . 1 1 11 11 ASN HD22 H 1 1.545 0.01 . . . . . A 11 ASN HD22 . 19701 1 67 . 1 1 12 12 LYS H H 1 8.143 0.01 . . . . . A 12 LYS H . 19701 1 68 . 1 1 12 12 LYS HA H 1 3.959 0.01 . . . . . A 12 LYS HA . 19701 1 69 . 1 1 12 12 LYS HB2 H 1 2.678 0.01 . . . . . A 12 LYS HB2 . 19701 1 70 . 1 1 12 12 LYS HG2 H 1 1.956 0.01 . . . . . A 12 LYS HG2 . 19701 1 71 . 1 1 12 12 LYS HG3 H 1 1.719 0.01 . . . . . A 12 LYS HG3 . 19701 1 72 . 1 1 12 12 LYS HD2 H 1 1.623 0.01 . . . . . A 12 LYS HD2 . 19701 1 73 . 1 1 13 13 GLY H H 1 8.205 0.01 . . . . . A 13 GLY H . 19701 1 74 . 1 1 13 13 GLY HA2 H 1 3.61 0.01 . . . . . A 13 GLY HA2 . 19701 1 75 . 1 1 14 14 ALA H H 1 7.837 0.01 . . . . . A 14 ALA H . 19701 1 76 . 1 1 14 14 ALA HA H 1 3.993 0.01 . . . . . A 14 ALA HA . 19701 1 77 . 1 1 14 14 ALA HB1 H 1 1.051 0.01 . . . . . A 14 ALA HB1 . 19701 1 78 . 1 1 14 14 ALA HB2 H 1 1.051 0.01 . . . . . A 14 ALA HB2 . 19701 1 79 . 1 1 14 14 ALA HB3 H 1 1.051 0.01 . . . . . A 14 ALA HB3 . 19701 1 80 . 1 1 15 15 ILE H H 1 8.003 0.01 . . . . . A 15 ILE H . 19701 1 81 . 1 1 15 15 ILE HA H 1 3.836 0.01 . . . . . A 15 ILE HA . 19701 1 82 . 1 1 15 15 ILE HG12 H 1 1.212 0.01 . . . . . A 15 ILE HG12 . 19701 1 83 . 1 1 15 15 ILE HG13 H 1 0.88 0.01 . . . . . A 15 ILE HG13 . 19701 1 84 . 1 1 15 15 ILE HD11 H 1 0.562 0.01 . . . . . A 15 ILE HD11 . 19701 1 85 . 1 1 15 15 ILE HD12 H 1 0.562 0.01 . . . . . A 15 ILE HD12 . 19701 1 86 . 1 1 15 15 ILE HD13 H 1 0.562 0.01 . . . . . A 15 ILE HD13 . 19701 1 87 . 1 1 16 16 ILE H H 1 8.109 0.01 . . . . . A 16 ILE H . 19701 1 88 . 1 1 16 16 ILE HA H 1 3.86 0.01 . . . . . A 16 ILE HA . 19701 1 89 . 1 1 16 16 ILE HB H 1 2.661 0.01 . . . . . A 16 ILE HB . 19701 1 90 . 1 1 16 16 ILE HG12 H 1 2.61 0.01 . . . . . A 16 ILE HG12 . 19701 1 91 . 1 1 16 16 ILE HG13 H 1 1.202 0.01 . . . . . A 16 ILE HG13 . 19701 1 92 . 1 1 16 16 ILE HG21 H 1 0.908 0.01 . . . . . A 16 ILE HG21 . 19701 1 93 . 1 1 16 16 ILE HG22 H 1 0.908 0.01 . . . . . A 16 ILE HG22 . 19701 1 94 . 1 1 16 16 ILE HG23 H 1 0.908 0.01 . . . . . A 16 ILE HG23 . 19701 1 95 . 1 1 17 17 GLY H H 1 8.351 0.01 . . . . . A 17 GLY H . 19701 1 96 . 1 1 17 17 GLY HA2 H 1 3.613 0.01 . . . . . A 17 GLY HA2 . 19701 1 97 . 1 1 17 17 GLY HA3 H 1 3.613 0.01 . . . . . A 17 GLY HA3 . 19701 1 98 . 1 1 18 18 LEU H H 1 7.921 0.01 . . . . . A 18 LEU H . 19701 1 99 . 1 1 18 18 LEU HA H 1 4.072 0.01 . . . . . A 18 LEU HA . 19701 1 100 . 1 1 18 18 LEU HG H 1 1.298 0.01 . . . . . A 18 LEU HG . 19701 1 101 . 1 1 18 18 LEU HD11 H 1 0.616 0.01 . . . . . A 18 LEU HD11 . 19701 1 102 . 1 1 18 18 LEU HD12 H 1 0.616 0.01 . . . . . A 18 LEU HD12 . 19701 1 103 . 1 1 18 18 LEU HD13 H 1 0.616 0.01 . . . . . A 18 LEU HD13 . 19701 1 104 . 1 1 18 18 LEU HD21 H 1 0.565 0.01 . . . . . A 18 LEU HD21 . 19701 1 105 . 1 1 18 18 LEU HD22 H 1 0.565 0.01 . . . . . A 18 LEU HD22 . 19701 1 106 . 1 1 18 18 LEU HD23 H 1 0.565 0.01 . . . . . A 18 LEU HD23 . 19701 1 stop_ save_