################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6774 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 6774 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 ILE HA H 1 4.121 0.02 . 1 . . . . 1 ILE HA . 6774 1 2 . 1 1 1 1 ILE HB H 1 1.946 0.02 . 1 . . . . 1 ILE HB . 6774 1 3 . 1 1 1 1 ILE HG12 H 1 0.938 0.02 . 9 . . . . 1 ILE HG11 . 6774 1 4 . 1 1 1 1 ILE HD11 H 1 0.859 0.02 . 1 . . . . 1 ILE HD11 . 6774 1 5 . 1 1 1 1 ILE HD12 H 1 0.859 0.02 . 1 . . . . 1 ILE HD11 . 6774 1 6 . 1 1 1 1 ILE HD13 H 1 0.859 0.02 . 1 . . . . 1 ILE HD11 . 6774 1 7 . 1 1 1 1 ILE CA C 13 62.092 0.02 . 1 . . . . 1 ILE CA . 6774 1 8 . 1 1 2 2 ILE H H 1 8.672 0.02 . 1 . . . . 2 ILE HN . 6774 1 9 . 1 1 2 2 ILE HA H 1 4.192 0.02 . 1 . . . . 2 ILE HA . 6774 1 10 . 1 1 2 2 ILE HB H 1 1.930 0.02 . 1 . . . . 2 ILE HB . 6774 1 11 . 1 1 2 2 ILE HG12 H 1 1.228 0.02 . 9 . . . . 2 ILE HG11 . 6774 1 12 . 1 1 2 2 ILE HD11 H 1 0.858 0.02 . 1 . . . . 2 ILE HD11 . 6774 1 13 . 1 1 2 2 ILE HD12 H 1 0.858 0.02 . 1 . . . . 2 ILE HD11 . 6774 1 14 . 1 1 2 2 ILE HD13 H 1 0.858 0.02 . 1 . . . . 2 ILE HD11 . 6774 1 15 . 1 1 2 2 ILE CA C 13 61.606 0.02 . 1 . . . . 2 ILE CA . 6774 1 16 . 1 1 3 3 GLY H H 1 8.589 0.02 . 1 . . . . 3 GLY HN . 6774 1 17 . 1 1 3 3 GLY HA2 H 1 4.052 0.02 . 2 . . . . 3 GLY HA1 . 6774 1 18 . 1 1 3 3 GLY CA C 13 46.590 0.02 . 1 . . . . 3 GLY CA . 6774 1 19 . 1 1 4 4 PRO HA H 1 4.399 0.02 . 1 . . . . 4 PRO HA . 6774 1 20 . 1 1 4 4 PRO HB2 H 1 2.278 0.02 . 2 . . . . 4 PRO HB1 . 6774 1 21 . 1 1 4 4 PRO HG2 H 1 1.914 0.02 . 2 . . . . 4 PRO HG1 . 6774 1 22 . 1 1 4 4 PRO HD2 H 1 3.670 0.02 . 2 . . . . 4 PRO HD1 . 6774 1 23 . 1 1 4 4 PRO CA C 13 64.617 0.02 . 1 . . . . 4 PRO CA . 6774 1 24 . 1 1 5 5 VAL H H 1 8.269 0.02 . 1 . . . . 5 VAL HN . 6774 1 25 . 1 1 5 5 VAL HA H 1 3.795 0.02 . 1 . . . . 5 VAL HA . 6774 1 26 . 1 1 5 5 VAL HB H 1 2.249 0.02 . 1 . . . . 5 VAL HB . 6774 1 27 . 1 1 5 5 VAL HG11 H 1 1.007 0.02 . 4 . . . . 5 VAL HG11 . 6774 1 28 . 1 1 5 5 VAL HG12 H 1 1.007 0.02 . 4 . . . . 5 VAL HG11 . 6774 1 29 . 1 1 5 5 VAL HG13 H 1 1.007 0.02 . 4 . . . . 5 VAL HG11 . 6774 1 30 . 1 1 5 5 VAL CA C 13 65.833 0.02 . 1 . . . . 5 VAL CA . 6774 1 31 . 1 1 6 6 LEU H H 1 8.462 0.02 . 1 . . . . 6 LEU HN . 6774 1 32 . 1 1 6 6 LEU HA H 1 3.981 0.02 . 1 . . . . 6 LEU HA . 6774 1 33 . 1 1 6 6 LEU HB2 H 1 1.693 0.02 . 2 . . . . 6 LEU HB1 . 6774 1 34 . 1 1 6 6 LEU HG H 1 0.917 0.02 . 1 . . . . 6 LEU HG . 6774 1 35 . 1 1 6 6 LEU HD11 H 1 0.943 0.02 . 4 . . . . 6 LEU HD11 . 6774 1 36 . 1 1 6 6 LEU HD12 H 1 0.943 0.02 . 4 . . . . 6 LEU HD11 . 6774 1 37 . 1 1 6 6 LEU HD13 H 1 0.943 0.02 . 4 . . . . 6 LEU HD11 . 6774 1 38 . 1 1 7 7 GLY H H 1 8.295 0.02 . 1 . . . . 7 GLY HN . 6774 1 39 . 1 1 7 7 GLY HA2 H 1 3.854 0.02 . 2 . . . . 7 GLY HA1 . 6774 1 40 . 1 1 7 7 GLY CA C 13 46.910 0.02 . 1 . . . . 7 GLY CA . 6774 1 41 . 1 1 8 8 LEU H H 1 7.693 0.02 . 1 . . . . 8 LEU HN . 6774 1 42 . 1 1 8 8 LEU HA H 1 4.220 0.02 . 1 . . . . 8 LEU HA . 6774 1 43 . 1 1 8 8 LEU HB2 H 1 1.849 0.02 . 2 . . . . 8 LEU HB1 . 6774 1 44 . 1 1 8 8 LEU HG H 1 1.723 0.02 . 1 . . . . 8 LEU HG . 6774 1 45 . 1 1 8 8 LEU CA C 13 57.725 0.02 . 1 . . . . 8 LEU CA . 6774 1 46 . 1 1 9 9 VAL H H 1 8.200 0.02 . 1 . . . . 9 VAL HN . 6774 1 47 . 1 1 9 9 VAL HA H 1 3.623 0.02 . 1 . . . . 9 VAL HA . 6774 1 48 . 1 1 9 9 VAL HB H 1 2.229 0.02 . 1 . . . . 9 VAL HB . 6774 1 49 . 1 1 9 9 VAL HG11 H 1 1.012 0.02 . 4 . . . . 9 VAL HG11 . 6774 1 50 . 1 1 9 9 VAL HG12 H 1 1.012 0.02 . 4 . . . . 9 VAL HG11 . 6774 1 51 . 1 1 9 9 VAL HG13 H 1 1.012 0.02 . 4 . . . . 9 VAL HG11 . 6774 1 52 . 1 1 9 9 VAL CA C 13 66.307 0.02 . 1 . . . . 9 VAL CA . 6774 1 53 . 1 1 10 10 GLY H H 1 8.659 0.02 . 1 . . . . 10 GLY HN . 6774 1 54 . 1 1 10 10 GLY HA2 H 1 3.841 0.02 . 2 . . . . 10 GLY HA1 . 6774 1 55 . 1 1 10 10 GLY CA C 13 47.580 0.02 . 1 . . . . 10 GLY CA . 6774 1 56 . 1 1 11 11 SER H H 1 8.261 0.02 . 1 . . . . 11 SER HN . 6774 1 57 . 1 1 11 11 SER HA H 1 4.280 0.02 . 1 . . . . 11 SER HA . 6774 1 58 . 1 1 11 11 SER HB2 H 1 4.007 0.02 . 1 . . . . 11 SER HB1 . 6774 1 59 . 1 1 11 11 SER HB3 H 1 4.007 0.02 . 1 . . . . 11 SER HB2 . 6774 1 60 . 1 1 11 11 SER CA C 13 61.356 0.02 . 1 . . . . 11 SER CA . 6774 1 61 . 1 1 11 11 SER CB C 13 62.962 0.02 . 1 . . . . 11 SER CB . 6774 1 62 . 1 1 12 12 ALA H H 1 8.137 0.02 . 1 . . . . 12 ALA HN . 6774 1 63 . 1 1 12 12 ALA HA H 1 4.235 0.02 . 1 . . . . 12 ALA HA . 6774 1 64 . 1 1 12 12 ALA HB1 H 1 1.517 0.02 . 1 . . . . 12 ALA HB1 . 6774 1 65 . 1 1 12 12 ALA HB2 H 1 1.517 0.02 . 1 . . . . 12 ALA HB1 . 6774 1 66 . 1 1 12 12 ALA HB3 H 1 1.517 0.02 . 1 . . . . 12 ALA HB1 . 6774 1 67 . 1 1 12 12 ALA CA C 13 54.679 0.02 . 1 . . . . 12 ALA CA . 6774 1 68 . 1 1 13 13 LEU H H 1 8.424 0.02 . 1 . . . . 13 LEU HN . 6774 1 69 . 1 1 13 13 LEU HA H 1 4.135 0.02 . 1 . . . . 13 LEU HA . 6774 1 70 . 1 1 13 13 LEU HB2 H 1 1.727 0.02 . 2 . . . . 13 LEU HB1 . 6774 1 71 . 1 1 13 13 LEU HG H 1 1.496 0.02 . 1 . . . . 13 LEU HG . 6774 1 72 . 1 1 13 13 LEU HD11 H 1 0.847 0.02 . 4 . . . . 13 LEU HD11 . 6774 1 73 . 1 1 13 13 LEU HD12 H 1 0.847 0.02 . 4 . . . . 13 LEU HD11 . 6774 1 74 . 1 1 13 13 LEU HD13 H 1 0.847 0.02 . 4 . . . . 13 LEU HD11 . 6774 1 75 . 1 1 13 13 LEU CA C 13 57.270 0.02 . 1 . . . . 13 LEU CA . 6774 1 76 . 1 1 14 14 GLY H H 1 8.295 0.02 . 1 . . . . 14 GLY HN . 6774 1 77 . 1 1 14 14 GLY HA2 H 1 3.777 0.02 . 2 . . . . 14 GLY HA1 . 6774 1 78 . 1 1 15 15 GLY H H 1 8.156 0.02 . 1 . . . . 15 GLY HN . 6774 1 79 . 1 1 15 15 GLY HA2 H 1 3.903 0.02 . 2 . . . . 15 GLY HA1 . 6774 1 80 . 1 1 16 16 LEU H H 1 7.979 0.02 . 1 . . . . 16 LEU HN . 6774 1 81 . 1 1 16 16 LEU HA H 1 4.110 0.02 . 1 . . . . 16 LEU HA . 6774 1 82 . 1 1 16 16 LEU HB2 H 1 1.776 0.02 . 2 . . . . 16 LEU HB1 . 6774 1 83 . 1 1 16 16 LEU CA C 13 57.686 0.02 . 1 . . . . 16 LEU CA . 6774 1 84 . 1 1 17 17 LEU H H 1 8.211 0.02 . 1 . . . . 17 LEU HN . 6774 1 85 . 1 1 17 17 LEU HA H 1 3.984 0.02 . 1 . . . . 17 LEU HA . 6774 1 86 . 1 1 17 17 LEU HB2 H 1 1.724 0.02 . 2 . . . . 17 LEU HB1 . 6774 1 87 . 1 1 17 17 LEU HG H 1 1.554 0.02 . 1 . . . . 17 LEU HG . 6774 1 88 . 1 1 17 17 LEU HD11 H 1 0.859 0.02 . 4 . . . . 17 LEU HD11 . 6774 1 89 . 1 1 17 17 LEU HD12 H 1 0.859 0.02 . 4 . . . . 17 LEU HD11 . 6774 1 90 . 1 1 17 17 LEU HD13 H 1 0.859 0.02 . 4 . . . . 17 LEU HD11 . 6774 1 91 . 1 1 17 17 LEU CA C 13 57.951 0.02 . 1 . . . . 17 LEU CA . 6774 1 92 . 1 1 18 18 LYS H H 1 7.691 0.02 . 1 . . . . 18 LYS HN . 6774 1 93 . 1 1 18 18 LYS HA H 1 4.034 0.02 . 1 . . . . 18 LYS HA . 6774 1 94 . 1 1 18 18 LYS HB2 H 1 1.838 0.02 . 2 . . . . 18 LYS HB1 . 6774 1 95 . 1 1 18 18 LYS HG2 H 1 1.535 0.02 . 2 . . . . 18 LYS HG1 . 6774 1 96 . 1 1 18 18 LYS HD2 H 1 1.668 0.02 . 2 . . . . 18 LYS HD1 . 6774 1 97 . 1 1 18 18 LYS HZ1 H 1 7.050 0.02 . 2 . . . . 18 LYS HZ . 6774 1 98 . 1 1 18 18 LYS HZ2 H 1 7.050 0.02 . 2 . . . . 18 LYS HZ . 6774 1 99 . 1 1 18 18 LYS HZ3 H 1 7.050 0.02 . 2 . . . . 18 LYS HZ . 6774 1 100 . 1 1 18 18 LYS CA C 13 58.550 0.02 . 1 . . . . 18 LYS CA . 6774 1 101 . 1 1 19 19 LYS H H 1 7.607 0.02 . 1 . . . . 19 LYS HN . 6774 1 102 . 1 1 19 19 LYS HA H 1 4.143 0.02 . 1 . . . . 19 LYS HA . 6774 1 103 . 1 1 19 19 LYS HB2 H 1 1.971 0.02 . 2 . . . . 19 LYS HB1 . 6774 1 104 . 1 1 19 19 LYS HG2 H 1 1.517 0.02 . 2 . . . . 19 LYS HG1 . 6774 1 105 . 1 1 19 19 LYS HD2 H 1 1.661 0.02 . 2 . . . . 19 LYS HD1 . 6774 1 106 . 1 1 19 19 LYS HZ1 H 1 7.195 0.02 . 2 . . . . 19 LYS HZ . 6774 1 107 . 1 1 19 19 LYS HZ2 H 1 7.195 0.02 . 2 . . . . 19 LYS HZ . 6774 1 108 . 1 1 19 19 LYS HZ3 H 1 7.195 0.02 . 2 . . . . 19 LYS HZ . 6774 1 109 . 1 1 20 20 ILE H H 1 7.604 0.02 . 1 . . . . 20 ILE HN . 6774 1 110 . 1 1 20 20 ILE HA H 1 3.938 0.02 . 1 . . . . 20 ILE HA . 6774 1 111 . 1 1 20 20 ILE HB H 1 1.958 0.02 . 1 . . . . 20 ILE HB . 6774 1 112 . 1 1 20 20 ILE HG12 H 1 1.164 0.02 . 9 . . . . 20 ILE HG11 . 6774 1 113 . 1 1 20 20 ILE HD11 H 1 0.887 0.02 . 1 . . . . 20 ILE HD11 . 6774 1 114 . 1 1 20 20 ILE HD12 H 1 0.887 0.02 . 1 . . . . 20 ILE HD11 . 6774 1 115 . 1 1 20 20 ILE HD13 H 1 0.887 0.02 . 1 . . . . 20 ILE HD11 . 6774 1 116 . 1 1 20 20 ILE CA C 13 62.611 0.02 . 1 . . . . 20 ILE CA . 6774 1 stop_ save_