################################### # 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 18661 _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 $methanol _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-15N HSQC' . . . 18661 1 2 '2D 1H-1H TOCSY' . . . 18661 1 3 '2D DQF-COSY' . . . 18661 1 4 '2D 1H-1H NOESY' . . . 18661 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.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 HA2 H 1 4.414 0.000 . 1 . . . . A 1 GLY HA2 . 18661 1 2 . 1 1 1 1 GLY HA3 H 1 3.378 0.000 . 1 . . . . A 1 GLY HA3 . 18661 1 3 . 1 1 1 1 GLY H H 1 7.776 0.000 . 1 . . . . A 1 GLY H1 . 18661 1 4 . 1 1 2 2 ALA H H 1 8.503 0.000 . 1 . . . . A 2 ALA H . 18661 1 5 . 1 1 2 2 ALA HA H 1 4.322 0.000 . 1 . . . . A 2 ALA HA . 18661 1 6 . 1 1 2 2 ALA HB1 H 1 1.589 0.000 . 1 . . . . A 2 ALA HB1 . 18661 1 7 . 1 1 2 2 ALA HB2 H 1 1.589 0.000 . 1 . . . . A 2 ALA HB2 . 18661 1 8 . 1 1 2 2 ALA HB3 H 1 1.589 0.000 . 1 . . . . A 2 ALA HB3 . 18661 1 9 . 1 1 3 3 PHE H H 1 7.978 0.001 . 1 . . . . A 3 PHE H . 18661 1 10 . 1 1 3 3 PHE HA H 1 4.924 0.000 . 1 . . . . A 3 PHE HA . 18661 1 11 . 1 1 3 3 PHE HB2 H 1 2.799 0.000 . 1 . . . . A 3 PHE HB2 . 18661 1 12 . 1 1 3 3 PHE HB3 H 1 3.417 0.000 . 1 . . . . A 3 PHE HB3 . 18661 1 13 . 1 1 4 4 VAL H H 1 7.035 0.003 . 1 . . . . A 4 VAL H . 18661 1 14 . 1 1 4 4 VAL HA H 1 4.366 0.000 . 1 . . . . A 4 VAL HA . 18661 1 15 . 1 1 4 4 VAL HB H 1 1.905 0.000 . 1 . . . . A 4 VAL HB . 18661 1 16 . 1 1 4 4 VAL HG11 H 1 0.937 0.000 . 1 . . . . A 4 VAL HG11 . 18661 1 17 . 1 1 4 4 VAL HG12 H 1 0.937 0.000 . 1 . . . . A 4 VAL HG12 . 18661 1 18 . 1 1 4 4 VAL HG13 H 1 0.937 0.000 . 1 . . . . A 4 VAL HG13 . 18661 1 19 . 1 1 4 4 VAL HG21 H 1 0.937 0.000 . 1 . . . . A 4 VAL HG21 . 18661 1 20 . 1 1 4 4 VAL HG22 H 1 0.937 0.000 . 1 . . . . A 4 VAL HG22 . 18661 1 21 . 1 1 4 4 VAL HG23 H 1 0.937 0.000 . 1 . . . . A 4 VAL HG23 . 18661 1 22 . 1 1 5 5 GLY H H 1 8.466 0.001 . 1 . . . . A 5 GLY H . 18661 1 23 . 1 1 5 5 GLY HA2 H 1 3.396 0.000 . 1 . . . . A 5 GLY HA2 . 18661 1 24 . 1 1 5 5 GLY HA3 H 1 4.335 0.000 . 1 . . . . A 5 GLY HA3 . 18661 1 25 . 1 1 6 6 GLN H H 1 8.162 0.001 . 1 . . . . A 6 GLN H . 18661 1 26 . 1 1 6 6 GLN HA H 1 4.649 0.000 . 1 . . . . A 6 GLN HA . 18661 1 27 . 1 1 6 6 GLN HB2 H 1 2.076 0.000 . 1 . . . . A 6 GLN HB2 . 18661 1 28 . 1 1 6 6 GLN HB3 H 1 2.307 0.000 . 1 . . . . A 6 GLN HB3 . 18661 1 29 . 1 1 6 6 GLN HG2 H 1 2.136 0.000 . 1 . . . . A 6 GLN HG2 . 18661 1 30 . 1 1 6 6 GLN HG3 H 1 2.538 0.000 . 1 . . . . A 6 GLN HG3 . 18661 1 31 . 1 1 6 6 GLN HE21 H 1 7.063 0.000 . 1 . . . . A 6 GLN HE21 . 18661 1 32 . 1 1 6 6 GLN HE22 H 1 7.674 0.000 . 1 . . . . A 6 GLN HE22 . 18661 1 33 . 1 1 7 7 PRO HA H 1 4.802 0.001 . 1 . . . . A 7 PRO HA . 18661 1 34 . 1 1 7 7 PRO HB2 H 1 1.755 0.000 . 1 . . . . A 7 PRO HB2 . 18661 1 35 . 1 1 7 7 PRO HB3 H 1 2.563 0.000 . 1 . . . . A 7 PRO HB3 . 18661 1 36 . 1 1 7 7 PRO HG2 H 1 1.879 0.000 . 1 . . . . A 7 PRO HG2 . 18661 1 37 . 1 1 7 7 PRO HG3 H 1 2.140 0.000 . 1 . . . . A 7 PRO HG3 . 18661 1 38 . 1 1 7 7 PRO HD2 H 1 3.593 0.000 . 1 . . . . A 7 PRO HD2 . 18661 1 39 . 1 1 7 7 PRO HD3 H 1 3.849 0.000 . 1 . . . . A 7 PRO HD3 . 18661 1 40 . 1 1 8 8 GLU H H 1 7.946 0.001 . 1 . . . . A 8 GLU H . 18661 1 41 . 1 1 8 8 GLU HA H 1 4.029 0.000 . 1 . . . . A 8 GLU HA . 18661 1 42 . 1 1 8 8 GLU HB2 H 1 1.683 0.000 . 1 . . . . A 8 GLU HB2 . 18661 1 43 . 1 1 8 8 GLU HB3 H 1 2.697 0.000 . 1 . . . . A 8 GLU HB3 . 18661 1 44 . 1 1 8 8 GLU HG2 H 1 2.020 0.000 . 1 . . . . A 8 GLU HG2 . 18661 1 45 . 1 1 8 8 GLU HG3 H 1 2.135 0.000 . 1 . . . . A 8 GLU HG3 . 18661 1 46 . 1 1 9 9 ALA H H 1 8.445 0.001 . 1 . . . . A 9 ALA H . 18661 1 47 . 1 1 9 9 ALA HA H 1 3.939 0.000 . 1 . . . . A 9 ALA HA . 18661 1 48 . 1 1 9 9 ALA HB1 H 1 1.374 0.000 . 1 . . . . A 9 ALA HB1 . 18661 1 49 . 1 1 9 9 ALA HB2 H 1 1.374 0.000 . 1 . . . . A 9 ALA HB2 . 18661 1 50 . 1 1 9 9 ALA HB3 H 1 1.374 0.000 . 1 . . . . A 9 ALA HB3 . 18661 1 51 . 1 1 10 10 VAL H H 1 7.434 0.002 . 1 . . . . A 10 VAL H . 18661 1 52 . 1 1 10 10 VAL HA H 1 4.099 0.000 . 1 . . . . A 10 VAL HA . 18661 1 53 . 1 1 10 10 VAL HB H 1 2.350 0.000 . 1 . . . . A 10 VAL HB . 18661 1 54 . 1 1 10 10 VAL HG11 H 1 0.937 0.000 . 1 . . . . A 10 VAL HG11 . 18661 1 55 . 1 1 10 10 VAL HG12 H 1 0.937 0.000 . 1 . . . . A 10 VAL HG12 . 18661 1 56 . 1 1 10 10 VAL HG13 H 1 0.937 0.000 . 1 . . . . A 10 VAL HG13 . 18661 1 57 . 1 1 10 10 VAL HG21 H 1 0.875 0.000 . 1 . . . . A 10 VAL HG21 . 18661 1 58 . 1 1 10 10 VAL HG22 H 1 0.875 0.000 . 1 . . . . A 10 VAL HG22 . 18661 1 59 . 1 1 10 10 VAL HG23 H 1 0.875 0.000 . 1 . . . . A 10 VAL HG23 . 18661 1 60 . 1 1 11 11 ASN H H 1 6.987 0.001 . 1 . . . . A 11 ASN H . 18661 1 61 . 1 1 11 11 ASN HA H 1 4.970 0.000 . 1 . . . . A 11 ASN HA . 18661 1 62 . 1 1 11 11 ASN HB2 H 1 2.592 0.000 . 1 . . . . A 11 ASN HB2 . 18661 1 63 . 1 1 11 11 ASN HB3 H 1 3.044 0.000 . 1 . . . . A 11 ASN HB3 . 18661 1 64 . 1 1 11 11 ASN HD21 H 1 6.972 0.000 . 1 . . . . A 11 ASN HD21 . 18661 1 65 . 1 1 11 11 ASN HD22 H 1 7.566 0.000 . 1 . . . . A 11 ASN HD22 . 18661 1 66 . 1 1 12 12 PRO HA H 1 4.671 0.002 . 1 . . . . A 12 PRO HA . 18661 1 67 . 1 1 12 12 PRO HB2 H 1 1.932 0.000 . 1 . . . . A 12 PRO HB2 . 18661 1 68 . 1 1 12 12 PRO HB3 H 1 2.316 0.000 . 1 . . . . A 12 PRO HB3 . 18661 1 69 . 1 1 12 12 PRO HG2 H 1 1.996 0.000 . 1 . . . . A 12 PRO HG2 . 18661 1 70 . 1 1 12 12 PRO HG3 H 1 1.996 0.000 . 1 . . . . A 12 PRO HG3 . 18661 1 71 . 1 1 12 12 PRO HD2 H 1 3.590 0.000 . 1 . . . . A 12 PRO HD2 . 18661 1 72 . 1 1 12 12 PRO HD3 H 1 3.821 0.000 . 1 . . . . A 12 PRO HD3 . 18661 1 73 . 1 1 13 13 LEU H H 1 7.517 0.001 . 1 . . . . A 13 LEU H . 18661 1 74 . 1 1 13 13 LEU HA H 1 4.346 0.000 . 1 . . . . A 13 LEU HA . 18661 1 75 . 1 1 13 13 LEU HB2 H 1 1.616 0.000 . 1 . . . . A 13 LEU HB2 . 18661 1 76 . 1 1 13 13 LEU HB3 H 1 1.833 0.000 . 1 . . . . A 13 LEU HB3 . 18661 1 77 . 1 1 13 13 LEU HG H 1 1.685 0.000 . 1 . . . . A 13 LEU HG . 18661 1 78 . 1 1 13 13 LEU HD11 H 1 0.976 0.000 . 1 . . . . A 13 LEU HD11 . 18661 1 79 . 1 1 13 13 LEU HD12 H 1 0.976 0.000 . 1 . . . . A 13 LEU HD12 . 18661 1 80 . 1 1 13 13 LEU HD13 H 1 0.976 0.000 . 1 . . . . A 13 LEU HD13 . 18661 1 81 . 1 1 13 13 LEU HD21 H 1 0.895 0.000 . 1 . . . . A 13 LEU HD21 . 18661 1 82 . 1 1 13 13 LEU HD22 H 1 0.895 0.000 . 1 . . . . A 13 LEU HD22 . 18661 1 83 . 1 1 13 13 LEU HD23 H 1 0.895 0.000 . 1 . . . . A 13 LEU HD23 . 18661 1 84 . 1 1 14 14 GLY H H 1 8.189 0.003 . 1 . . . . A 14 GLY H . 18661 1 85 . 1 1 14 14 GLY HA2 H 1 4.315 0.000 . 1 . . . . A 14 GLY HA2 . 18661 1 86 . 1 1 14 14 GLY HA3 H 1 3.808 0.000 . 1 . . . . A 14 GLY HA3 . 18661 1 87 . 1 1 15 15 ARG H H 1 7.856 0.002 . 1 . . . . A 15 ARG H . 18661 1 88 . 1 1 15 15 ARG HA H 1 5.063 0.002 . 1 . . . . A 15 ARG HA . 18661 1 89 . 1 1 15 15 ARG HB2 H 1 0.635 0.000 . 1 . . . . A 15 ARG HB2 . 18661 1 90 . 1 1 15 15 ARG HB3 H 1 0.964 0.000 . 1 . . . . A 15 ARG HB3 . 18661 1 91 . 1 1 15 15 ARG HG2 H 1 1.036 0.000 . 1 . . . . A 15 ARG HG2 . 18661 1 92 . 1 1 15 15 ARG HG3 H 1 1.242 0.001 . 1 . . . . A 15 ARG HG3 . 18661 1 93 . 1 1 15 15 ARG HD2 H 1 2.885 0.000 . 1 . . . . A 15 ARG HD2 . 18661 1 94 . 1 1 15 15 ARG HD3 H 1 3.186 0.000 . 1 . . . . A 15 ARG HD3 . 18661 1 95 . 1 1 15 15 ARG HE H 1 7.248 0.001 . 1 . . . . A 15 ARG HE . 18661 1 96 . 1 1 16 16 GLU H H 1 9.323 0.000 . 1 . . . . A 16 GLU H . 18661 1 97 . 1 1 16 16 GLU HA H 1 4.881 0.000 . 1 . . . . A 16 GLU HA . 18661 1 98 . 1 1 16 16 GLU HB2 H 1 2.006 0.000 . 1 . . . . A 16 GLU HB2 . 18661 1 99 . 1 1 16 16 GLU HB3 H 1 2.227 0.000 . 1 . . . . A 16 GLU HB3 . 18661 1 100 . 1 1 16 16 GLU HG2 H 1 2.367 0.000 . 1 . . . . A 16 GLU HG2 . 18661 1 101 . 1 1 16 16 GLU HG3 H 1 2.367 0.000 . 1 . . . . A 16 GLU HG3 . 18661 1 102 . 1 1 17 17 ILE H H 1 9.058 0.001 . 1 . . . . A 17 ILE H . 18661 1 103 . 1 1 17 17 ILE HA H 1 4.177 0.000 . 1 . . . . A 17 ILE HA . 18661 1 104 . 1 1 17 17 ILE HB H 1 1.830 0.000 . 1 . . . . A 17 ILE HB . 18661 1 105 . 1 1 17 17 ILE HG12 H 1 1.082 0.000 . 1 . . . . A 17 ILE HG12 . 18661 1 106 . 1 1 17 17 ILE HG13 H 1 1.757 0.000 . 1 . . . . A 17 ILE HG13 . 18661 1 107 . 1 1 17 17 ILE HG21 H 1 0.970 0.000 . 1 . . . . A 17 ILE HG21 . 18661 1 108 . 1 1 17 17 ILE HG22 H 1 0.970 0.000 . 1 . . . . A 17 ILE HG22 . 18661 1 109 . 1 1 17 17 ILE HG23 H 1 0.970 0.000 . 1 . . . . A 17 ILE HG23 . 18661 1 110 . 1 1 17 17 ILE HD11 H 1 0.912 0.000 . 1 . . . . A 17 ILE HD11 . 18661 1 111 . 1 1 17 17 ILE HD12 H 1 0.912 0.000 . 1 . . . . A 17 ILE HD12 . 18661 1 112 . 1 1 17 17 ILE HD13 H 1 0.912 0.000 . 1 . . . . A 17 ILE HD13 . 18661 1 113 . 1 1 18 18 GLN H H 1 8.889 0.001 . 1 . . . . A 18 GLN H . 18661 1 114 . 1 1 18 18 GLN HA H 1 4.543 0.000 . 1 . . . . A 18 GLN HA . 18661 1 115 . 1 1 18 18 GLN HB2 H 1 1.838 0.000 . 1 . . . . A 18 GLN HB2 . 18661 1 116 . 1 1 18 18 GLN HB3 H 1 2.192 0.000 . 1 . . . . A 18 GLN HB3 . 18661 1 117 . 1 1 18 18 GLN HG2 H 1 2.319 0.000 . 1 . . . . A 18 GLN HG2 . 18661 1 118 . 1 1 18 18 GLN HG3 H 1 2.319 0.000 . 1 . . . . A 18 GLN HG3 . 18661 1 119 . 1 1 18 18 GLN HE21 H 1 6.709 0.000 . 1 . . . . A 18 GLN HE21 . 18661 1 120 . 1 1 18 18 GLN HE22 H 1 7.267 0.000 . 1 . . . . A 18 GLN HE22 . 18661 1 121 . 1 1 19 19 GLY H H 1 8.387 0.000 . 1 . . . . A 19 GLY H . 18661 1 122 . 1 1 19 19 GLY HA2 H 1 3.974 0.000 . 1 . . . . A 19 GLY HA2 . 18661 1 123 . 1 1 19 19 GLY HA3 H 1 3.871 0.000 . 1 . . . . A 19 GLY HA3 . 18661 1 stop_ save_