################################### # 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 25765 _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 COSY' . . . 25765 1 2 '2D 1H-1H TOCSY' . . . 25765 1 3 '2D 1H-1H ROESY' . . . 25765 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 2 2 GLN H H 1 8.501 . . 1 . . . . 10 GLN HN . 25765 1 2 . 1 1 2 2 GLN HA H 1 4.213 . . 1 . . . A 10 GLN HA . 25765 1 3 . 1 1 2 2 GLN HB2 H 1 1.982 . . 2 . . . A 10 GLN HB2 . 25765 1 4 . 1 1 2 2 GLN HB3 H 1 1.982 . . 2 . . . A 10 GLN HB . 25765 1 5 . 1 1 2 2 GLN HG2 H 1 2.375 . . 2 . . . A 10 GLN HG2 . 25765 1 6 . 1 1 2 2 GLN HG3 H 1 2.069 . . 2 . . . A 10 GLN HG3 . 25765 1 7 . 1 1 2 2 GLN HE21 H 1 6.992 . . 2 . . . A 10 GLN HE21 . 25765 1 8 . 1 1 2 2 GLN HE22 H 1 7.673 . . 2 . . . A 10 GLN HE22 . 25765 1 9 . 1 1 3 3 LYS H H 1 8.414 . . 1 . . . A 11 LYS H . 25765 1 10 . 1 1 3 3 LYS HA H 1 4.317 . . 1 . . . A 11 LYS HA . 25765 1 11 . 1 1 3 3 LYS HB2 H 1 1.752 . . 2 . . . A 11 LYS HB2 . 25765 1 12 . 1 1 3 3 LYS HB3 H 1 1.752 . . 2 . . . A 11 LYS HB3 . 25765 1 13 . 1 1 3 3 LYS HG2 H 1 1.350 . . 2 . . . A 11 LYS HG2 . 25765 1 14 . 1 1 3 3 LYS HG3 H 1 1.350 . . 2 . . . A 11 LYS HG3 . 25765 1 15 . 1 1 3 3 LYS HD2 H 1 1.659 . . 2 . . . A 11 LYS HD2 . 25765 1 16 . 1 1 3 3 LYS HD3 H 1 1.659 . . 2 . . . A 11 LYS HD3 . 25765 1 17 . 1 1 3 3 LYS HE2 H 1 2.957 . . 2 . . . A 11 LYS HE2 . 25765 1 18 . 1 1 3 3 LYS HE3 H 1 2.957 . . 2 . . . A 11 LYS HE3 . 25765 1 19 . 1 1 3 3 LYS HZ1 H 1 7.596 . . 1 . . . A 11 LYS HZ1 . 25765 1 20 . 1 1 3 3 LYS HZ2 H 1 7.596 . . 1 . . . A 11 LYS HZ2 . 25765 1 21 . 1 1 3 3 LYS HZ3 H 1 7.596 . . 1 . . . A 11 LYS HZ3 . 25765 1 22 . 1 1 4 4 PHE H H 1 8.743 . . 1 . . . A 12 PHE H . 25765 1 23 . 1 1 4 4 PHE HA H 1 4.656 . . 1 . . . A 12 PHE HA . 25765 1 24 . 1 1 4 4 PHE HB2 H 1 3.053 . . 2 . . . A 12 PHE HB2 . 25765 1 25 . 1 1 4 4 PHE HB3 H 1 2.970 . . 2 . . . A 12 PHE HB3 . 25765 1 26 . 1 1 4 4 PHE HD1 H 1 7.223 . . 3 . . . A 12 PHE HD1 . 25765 1 27 . 1 1 4 4 PHE HD2 H 1 7.223 . . 3 . . . A 12 PHE HD2 . 25765 1 28 . 1 1 4 4 PHE HE1 H 1 7.801 . . 3 . . . A 12 PHE HE1 . 25765 1 29 . 1 1 4 4 PHE HE2 H 1 7.801 . . 3 . . . A 12 PHE HE2 . 25765 1 30 . 1 1 4 4 PHE HZ H 1 7.750 . . 1 . . . A 12 PHE HZ . 25765 1 31 . 1 1 5 5 ILE H H 1 8.317 . . 1 . . . A 13 ILE H . 25765 1 32 . 1 1 5 5 ILE HA H 1 4.308 . . 1 . . . A 13 ILE HA . 25765 1 33 . 1 1 5 5 ILE HB H 1 1.761 . . 1 . . . A 13 ILE HB . 25765 1 34 . 1 1 5 5 ILE HG12 H 1 1.417 . . 2 . . . A 13 ILE HG12 . 25765 1 35 . 1 1 5 5 ILE HG13 H 1 0.812 . . 2 . . . A 13 ILE HG13 . 25765 1 36 . 1 1 5 5 ILE HD11 H 1 1.115 . . 1 . . . A 13 ILE HD11 . 25765 1 37 . 1 1 5 5 ILE HD12 H 1 1.115 . . 1 . . . A 13 ILE HD12 . 25765 1 38 . 1 1 5 5 ILE HD13 H 1 1.115 . . 1 . . . A 13 ILE HD13 . 25765 1 39 . 1 1 6 6 ARG H H 1 8.500 . . 1 . . . A 14 ARG H . 25765 1 40 . 1 1 6 6 ARG HA H 1 4.375 . . 1 . . . A 14 ARG HA . 25765 1 41 . 1 1 6 6 ARG HB2 H 1 1.733 . . 2 . . . A 14 ARG HB2 . 25765 1 42 . 1 1 6 6 ARG HB3 H 1 1.733 . . 2 . . . A 14 ARG HB3 . 25765 1 43 . 1 1 6 6 ARG HG2 H 1 1.556 . . 2 . . . A 14 ARG HG2 . 25765 1 44 . 1 1 6 6 ARG HG3 H 1 1.474 . . 2 . . . A 14 ARG HG3 . 25765 1 45 . 1 1 6 6 ARG HD2 H 1 3.143 . . 2 . . . A 14 ARG HD2 . 25765 1 46 . 1 1 6 6 ARG HD3 H 1 3.143 . . 2 . . . A 14 ARG HD3 . 25765 1 47 . 1 1 6 6 ARG HE H 1 7.197 . . 1 . . . A 14 ARG HE . 25765 1 48 . 1 1 6 6 ARG HH11 H 1 7.313 . . 1 . . . A 14 ARG HH11 . 25765 1 49 . 1 1 6 6 ARG HH12 H 1 7.313 . . 1 . . . A 14 ARG HH12 . 25765 1 50 . 1 1 6 6 ARG HH21 H 1 7.313 . . 1 . . . A 14 ARG HH21 . 25765 1 51 . 1 1 6 6 ARG HH22 H 1 7.313 . . 1 . . . A 14 ARG HH22 . 25765 1 52 . 1 1 7 7 VAL H H 1 7.939 . . 1 . . . A 15 VAL HN . 25765 1 53 . 1 1 7 7 VAL HA H 1 4.266 . . 1 . . . A 15 VAL HA . 25765 1 54 . 1 1 7 7 VAL HB H 1 2.033 . . 1 . . . A 15 VAL HB . 25765 1 55 . 1 1 7 7 VAL HG11 H 1 0.890 . . 1 . . . A 15 VAL HG11 . 25765 1 56 . 1 1 7 7 VAL HG12 H 1 0.890 . . 1 . . . A 15 VAL HG12 . 25765 1 57 . 1 1 7 7 VAL HG13 H 1 0.890 . . 1 . . . A 15 VAL HG13 . 25765 1 58 . 1 1 7 7 VAL HG21 H 1 0.890 . . 1 . . . A 15 VAL HG21 . 25765 1 59 . 1 1 7 7 VAL HG22 H 1 0.890 . . 1 . . . A 15 VAL HG22 . 25765 1 60 . 1 1 7 7 VAL HG23 H 1 0.890 . . 1 . . . A 15 VAL HG23 . 25765 1 61 . 1 1 8 8 4FU H14 H 1 2.991 . . 1 . . . A 16 4FU H14 . 25765 1 62 . 1 1 8 8 4FU H8 H 1 2.694 . . 1 . . . A 16 4FU H8 . 25765 1 63 . 1 1 8 8 4FU HAI H 1 2.030 . . 1 . . . A 16 4FU HAI . 25765 1 64 . 1 1 8 8 4FU HAK H 1 1.754 . . 1 . . . A 16 4FU HAK . 25765 1 65 . 1 1 9 9 GLY H H 1 8.202 . . 1 . . . A 17 GLY H1 . 25765 1 66 . 1 1 9 9 GLY HA2 H 1 3.989 . . 2 . . . A 17 GLY HA2 . 25765 1 67 . 1 1 9 9 GLY HA3 H 1 3.847 . . 2 . . . A 17 GLY HA3 . 25765 1 68 . 1 1 10 10 VAL H H 1 8.109 . . 1 . . . A 18 VAL H . 25765 1 69 . 1 1 10 10 VAL HA H 1 4.192 . . 1 . . . A 18 VAL HA . 25765 1 70 . 1 1 10 10 VAL HB H 1 2.145 . . 1 . . . A 18 VAL HB . 25765 1 71 . 1 1 10 10 VAL HG11 H 1 0.952 . . 1 . . . A 18 VAL HG11 . 25765 1 72 . 1 1 10 10 VAL HG12 H 1 0.952 . . 1 . . . A 18 VAL HG12 . 25765 1 73 . 1 1 10 10 VAL HG13 H 1 0.952 . . 1 . . . A 18 VAL HG13 . 25765 1 74 . 1 1 10 10 VAL HG21 H 1 0.952 . . 1 . . . A 18 VAL HG21 . 25765 1 75 . 1 1 10 10 VAL HG22 H 1 0.952 . . 1 . . . A 18 VAL HG22 . 25765 1 76 . 1 1 10 10 VAL HG23 H 1 0.952 . . 1 . . . A 18 VAL HG23 . 25765 1 77 . 1 1 11 11 THR H H 1 8.598 . . 1 . . . A 19 THR H . 25765 1 78 . 1 1 11 11 THR HA H 1 4.582 . . 1 . . . A 19 THR HA . 25765 1 79 . 1 1 11 11 THR HB H 1 4.067 . . 1 . . . A 19 THR HB . 25765 1 80 . 1 1 11 11 THR HG21 H 1 1.165 . . 1 . . . A 19 THR HG21 . 25765 1 81 . 1 1 11 11 THR HG22 H 1 1.165 . . 1 . . . A 19 THR HG22 . 25765 1 82 . 1 1 11 11 THR HG23 H 1 1.165 . . 1 . . . A 19 THR HG23 . 25765 1 83 . 1 1 12 12 ILE H H 1 8.663 . . 1 . . . A 20 ILE H . 25765 1 84 . 1 1 12 12 ILE HA H 1 4.211 . . 1 . . . A 20 ILE HA . 25765 1 85 . 1 1 12 12 ILE HB H 1 1.840 . . 1 . . . A 20 ILE HB . 25765 1 86 . 1 1 12 12 ILE HG12 H 1 1.470 . . 2 . . . A 20 ILE HG12 . 25765 1 87 . 1 1 12 12 ILE HG13 H 1 1.432 . . 2 . . . A 20 ILE HG13 . 25765 1 88 . 1 1 12 12 ILE HG21 H 1 0.886 . . 1 . . . A 20 ILE HG21 . 25765 1 89 . 1 1 12 12 ILE HG22 H 1 0.886 . . 1 . . . A 20 ILE HG22 . 25765 1 90 . 1 1 12 12 ILE HG23 H 1 0.886 . . 1 . . . A 20 ILE HG23 . 25765 1 91 . 1 1 12 12 ILE HD11 H 1 1.151 . . 1 . . . A 20 ILE HD11 . 25765 1 92 . 1 1 12 12 ILE HD12 H 1 1.151 . . 1 . . . A 20 ILE HD12 . 25765 1 93 . 1 1 12 12 ILE HD13 H 1 1.151 . . 1 . . . A 20 ILE HD13 . 25765 1 94 . 1 1 13 13 ARG H H 1 8.640 . . 1 . . . A 21 ARG H . 25765 1 95 . 1 1 13 13 ARG HA H 1 4.498 . . 1 . . . A 21 ARG HA . 25765 1 96 . 1 1 13 13 ARG HB2 H 1 1.796 . . 2 . . . A 21 ARG HB2 . 25765 1 97 . 1 1 13 13 ARG HB3 H 1 1.734 . . 2 . . . A 21 ARG HB3 . 25765 1 98 . 1 1 13 13 ARG HG2 H 1 1.616 . . 2 . . . A 21 ARG HG2 . 25765 1 99 . 1 1 13 13 ARG HG3 H 1 1.571 . . 2 . . . A 21 ARG HG3 . 25765 1 100 . 1 1 13 13 ARG HD2 H 1 3.163 . . 2 . . . A 21 ARG HD2 . 25765 1 101 . 1 1 13 13 ARG HD3 H 1 3.163 . . 2 . . . A 21 ARG HD3 . 25765 1 102 . 1 1 13 13 ARG HE H 1 7.232 . . 1 . . . A 21 ARG HE . 25765 1 103 . 1 1 14 14 GLU H H 1 8.599 . . 1 . . . A 22 GLU H . 25765 1 104 . 1 1 14 14 GLU HA H 1 4.377 . . 1 . . . A 22 GLU HA . 25765 1 105 . 1 1 14 14 GLU HB2 H 1 1.955 . . 2 . . . A 22 GLU HB2 . 25765 1 106 . 1 1 14 14 GLU HB3 H 1 1.955 . . 2 . . . A 22 GLU HB3 . 25765 1 107 . 1 1 14 14 GLU HG2 H 1 2.402 . . 2 . . . A 22 GLU HG2 . 25765 1 108 . 1 1 14 14 GLU HG3 H 1 2.096 . . 2 . . . A 22 GLU HG3 . 25765 1 109 . 1 1 15 15 LYS H H 1 8.615 . . 1 . . . A 23 LYS HN . 25765 1 110 . 1 1 15 15 LYS HA H 1 4.239 . . 1 . . . A 23 LYS HA . 25765 1 111 . 1 1 15 15 LYS HB2 H 1 1.822 . . 2 . . . A 23 LYS HB2 . 25765 1 112 . 1 1 15 15 LYS HB3 H 1 1.822 . . 2 . . . A 23 LYS HB . 25765 1 113 . 1 1 15 15 LYS HG2 H 1 1.460 . . 2 . . . A 23 LYS HG2 . 25765 1 114 . 1 1 15 15 LYS HG3 H 1 1.460 . . 2 . . . A 23 LYS HG . 25765 1 115 . 1 1 15 15 LYS HD2 H 1 1.692 . . 2 . . . A 23 LYS HD2 . 25765 1 116 . 1 1 15 15 LYS HD3 H 1 1.692 . . 2 . . . A 23 LYS HD . 25765 1 117 . 1 1 15 15 LYS HE2 H 1 2.986 . . 2 . . . A 23 LYS HE2 . 25765 1 118 . 1 1 15 15 LYS HE3 H 1 2.986 . . 2 . . . A 23 LYS HE . 25765 1 119 . 1 1 15 15 LYS HZ1 H 1 7.624 . . 1 . . . A 23 LYS HZ1 . 25765 1 120 . 1 1 15 15 LYS HZ2 H 1 7.624 . . 1 . . . A 23 LYS HZ2 . 25765 1 121 . 1 1 15 15 LYS HZ3 H 1 7.624 . . 1 . . . A 23 LYS HZ3 . 25765 1 stop_ save_