################################### # 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 20098 _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 NOESY' . . . 20098 1 2 '2D 1H-1H TOCSY' . . . 20098 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 PHE HA H 1 4.412 0.004 . 1 . . . . 1 F HA . 20098 1 2 . 1 1 1 1 PHE HB2 H 1 3.062 0.001 . 2 . . . . 1 F HB# . 20098 1 3 . 1 1 1 1 PHE HB3 H 1 3.062 0.001 . 2 . . . . 1 F HB# . 20098 1 4 . 1 1 1 1 PHE HD1 H 1 7.031 0.002 . 3 . . . . 1 F HD# . 20098 1 5 . 1 1 1 1 PHE HD2 H 1 7.031 0.002 . 3 . . . . 1 F HD# . 20098 1 6 . 1 1 2 2 PHE HA H 1 4.336 0.001 . 1 . . . . 2 F HA . 20098 1 7 . 1 1 2 2 PHE HB2 H 1 3.084 0.004 . 1 . . . . 2 F HB1 . 20098 1 8 . 1 1 2 2 PHE HB3 H 1 2.847 0.001 . 1 . . . . 2 F HB2 . 20098 1 9 . 1 1 2 2 PHE HD1 H 1 7.129 0.002 . 3 . . . . 2 F HD# . 20098 1 10 . 1 1 2 2 PHE HD2 H 1 7.129 0.002 . 3 . . . . 2 F HD# . 20098 1 11 . 1 1 3 3 HIS H H 1 8.435 0.004 . 1 . . . . 3 H HN . 20098 1 12 . 1 1 3 3 HIS HA H 1 4.121 0.007 . 1 . . . . 3 H HA . 20098 1 13 . 1 1 3 3 HIS HB2 H 1 3.208 0.009 . 1 . . . . 3 H HB1 . 20098 1 14 . 1 1 3 3 HIS HB3 H 1 3.068 0.003 . 1 . . . . 3 H HB2 . 20098 1 15 . 1 1 3 3 HIS HD2 H 1 7.172 0.001 . 1 . . . . 3 H HD# . 20098 1 16 . 1 1 4 4 HIS H H 1 8.398 0.016 . 1 . . . . 4 H HN . 20098 1 17 . 1 1 4 4 HIS HB2 H 1 3.102 0.002 . 2 . . . . 4 H HB# . 20098 1 18 . 1 1 4 4 HIS HB3 H 1 3.102 0.002 . 2 . . . . 4 H HB# . 20098 1 19 . 1 1 4 4 HIS HD2 H 1 7.171 0.003 . 1 . . . . 4 H HD# . 20098 1 20 . 1 1 5 5 ILE H H 1 7.980 0.004 . 1 . . . . 5 I HN . 20098 1 21 . 1 1 5 5 ILE HA H 1 4.123 0.004 . 1 . . . . 5 I HA . 20098 1 22 . 1 1 5 5 ILE HB H 1 1.849 0.004 . 1 . . . . 5 I HB . 20098 1 23 . 1 1 5 5 ILE HD11 H 1 0.758 0.003 . 1 . . . . 5 I HD1# . 20098 1 24 . 1 1 5 5 ILE HD12 H 1 0.758 0.003 . 1 . . . . 5 I HD1# . 20098 1 25 . 1 1 5 5 ILE HD13 H 1 0.758 0.003 . 1 . . . . 5 I HD1# . 20098 1 26 . 1 1 5 5 ILE HG12 H 1 1.321 0.011 . 1 . . . . 5 I HG11 . 20098 1 27 . 1 1 5 5 ILE HG13 H 1 1.130 0.008 . 1 . . . . 5 I HG12 . 20098 1 28 . 1 1 6 6 PHE H H 1 7.946 0.004 . 1 . . . . 6 F HN . 20098 1 29 . 1 1 6 6 PHE HA H 1 4.485 0.002 . 1 . . . . 6 F HA . 20098 1 30 . 1 1 6 6 PHE HB2 H 1 3.115 0.002 . 1 . . . . 6 F HB1 . 20098 1 31 . 1 1 6 6 PHE HB3 H 1 3.080 0.003 . 1 . . . . 6 F HB2 . 20098 1 32 . 1 1 6 6 PHE HD1 H 1 7.229 0.003 . 3 . . . . 6 F HD# . 20098 1 33 . 1 1 6 6 PHE HD2 H 1 7.229 0.003 . 3 . . . . 6 F HD# . 20098 1 34 . 1 1 7 7 ARG H H 1 7.943 0.007 . 1 . . . . 7 R HN . 20098 1 35 . 1 1 7 7 ARG HA H 1 4.219 0.004 . 1 . . . . 7 R HA . 20098 1 36 . 1 1 7 7 ARG HB2 H 1 1.907 0.004 . 1 . . . . 7 R HB1 . 20098 1 37 . 1 1 7 7 ARG HB3 H 1 1.739 0.003 . 1 . . . . 7 R HB2 . 20098 1 38 . 1 1 7 7 ARG HD2 H 1 3.210 0.002 . 2 . . . . 7 R HD# . 20098 1 39 . 1 1 7 7 ARG HD3 H 1 3.210 0.002 . 2 . . . . 7 R HD# . 20098 1 40 . 1 1 7 7 ARG HE H 1 7.226 0.002 . 1 . . . . 7 R HE . 20098 1 41 . 1 1 7 7 ARG HG2 H 1 1.617 0.012 . 2 . . . . 7 R HG# . 20098 1 42 . 1 1 7 7 ARG HG3 H 1 1.617 0.012 . 2 . . . . 7 R HG# . 20098 1 43 . 1 1 8 8 PRO HA H 1 4.416 0.003 . 1 . . . . 8 P HA . 20098 1 44 . 1 1 8 8 PRO HB2 H 1 2.304 0.003 . 1 . . . . 8 P HB1 . 20098 1 45 . 1 1 8 8 PRO HB3 H 1 2.068 0.019 . 1 . . . . 8 P HB2 . 20098 1 46 . 1 1 8 8 PRO HD2 H 1 3.637 0.003 . 2 . . . . 8 P HD# . 20098 1 47 . 1 1 8 8 PRO HD3 H 1 3.637 0.003 . 2 . . . . 8 P HD# . 20098 1 48 . 1 1 8 8 PRO HG2 H 1 1.995 0.002 . 2 . . . . 8 P HG1 . 20098 1 49 . 1 1 8 8 PRO HG3 H 1 1.770 0.004 . 2 . . . . 8 P HG2 . 20098 1 50 . 1 1 9 9 ILE H H 1 7.655 0.004 . 1 . . . . 9 I HN . 20098 1 51 . 1 1 9 9 ILE HA H 1 3.880 0.003 . 1 . . . . 9 I HA . 20098 1 52 . 1 1 9 9 ILE HB H 1 2.026 0.004 . 1 . . . . 9 I HB . 20098 1 53 . 1 1 9 9 ILE HD11 H 1 0.880 0.002 . 1 . . . . 9 I HD1# . 20098 1 54 . 1 1 9 9 ILE HD12 H 1 0.880 0.002 . 1 . . . . 9 I HD1# . 20098 1 55 . 1 1 9 9 ILE HD13 H 1 0.880 0.002 . 1 . . . . 9 I HD1# . 20098 1 56 . 1 1 9 9 ILE HG12 H 1 1.205 0.001 . 2 . . . . 9 I HG1# . 20098 1 57 . 1 1 9 9 ILE HG13 H 1 1.205 0.001 . 2 . . . . 9 I HG1# . 20098 1 58 . 1 1 10 10 VAL H H 1 7.941 0.005 . 1 . . . . 10 V HN . 20098 1 59 . 1 1 10 10 VAL HA H 1 3.744 0.003 . 1 . . . . 10 V HA . 20098 1 60 . 1 1 10 10 VAL HB H 1 2.085 0.006 . 1 . . . . 10 V HB . 20098 1 61 . 1 1 10 10 VAL HG11 H 1 0.884 0.004 . 2 . . . . 10 V HG1# . 20098 1 62 . 1 1 10 10 VAL HG12 H 1 0.884 0.004 . 2 . . . . 10 V HG1# . 20098 1 63 . 1 1 10 10 VAL HG13 H 1 0.884 0.004 . 2 . . . . 10 V HG1# . 20098 1 64 . 1 1 10 10 VAL HG21 H 1 0.857 0.012 . 2 . . . . 10 V HG2# . 20098 1 65 . 1 1 10 10 VAL HG22 H 1 0.857 0.012 . 2 . . . . 10 V HG2# . 20098 1 66 . 1 1 10 10 VAL HG23 H 1 0.857 0.012 . 2 . . . . 10 V HG2# . 20098 1 67 . 1 1 11 11 HIS H H 1 8.224 0.003 . 1 . . . . 11 H HN . 20098 1 68 . 1 1 11 11 HIS HA H 1 4.518 0.004 . 1 . . . . 11 H HA . 20098 1 69 . 1 1 11 11 HIS HB2 H 1 3.360 0.004 . 1 . . . . 11 H HB1 . 20098 1 70 . 1 1 11 11 HIS HB3 H 1 3.293 0.002 . 1 . . . . 11 H HB2 . 20098 1 71 . 1 1 11 11 HIS HD2 H 1 7.126 0.004 . 1 . . . . 11 H HD# . 20098 1 72 . 1 1 12 12 VAL H H 1 8.323 0.002 . 1 . . . . 12 V HN . 20098 1 73 . 1 1 12 12 VAL HA H 1 3.801 0.001 . 1 . . . . 12 V HA . 20098 1 74 . 1 1 12 12 VAL HB H 1 2.258 0.004 . 1 . . . . 12 V HB . 20098 1 75 . 1 1 12 12 VAL HG11 H 1 1.077 0.001 . 2 . . . . 12 V HG1# . 20098 1 76 . 1 1 12 12 VAL HG12 H 1 1.077 0.001 . 2 . . . . 12 V HG1# . 20098 1 77 . 1 1 12 12 VAL HG13 H 1 1.077 0.001 . 2 . . . . 12 V HG1# . 20098 1 78 . 1 1 12 12 VAL HG21 H 1 0.956 0.003 . 2 . . . . 12 V HG2# . 20098 1 79 . 1 1 12 12 VAL HG22 H 1 0.956 0.003 . 2 . . . . 12 V HG2# . 20098 1 80 . 1 1 12 12 VAL HG23 H 1 0.956 0.003 . 2 . . . . 12 V HG2# . 20098 1 81 . 1 1 13 13 GLY H H 1 8.707 0.004 . 1 . . . . 13 G HN . 20098 1 82 . 1 1 13 13 GLY HA2 H 1 3.806 0.002 . 1 . . . . 13 G HA1 . 20098 1 83 . 1 1 13 13 GLY HA3 H 1 3.730 0.003 . 1 . . . . 13 G HA2 . 20098 1 84 . 1 1 14 14 LYS H H 1 8.386 0.006 . 1 . . . . 14 K HN . 20098 1 85 . 1 1 14 14 LYS HA H 1 4.106 0.004 . 1 . . . . 14 K HA . 20098 1 86 . 1 1 14 14 LYS HB2 H 1 1.912 0.005 . 2 . . . . 14 K HB# . 20098 1 87 . 1 1 14 14 LYS HB3 H 1 1.912 0.005 . 2 . . . . 14 K HB# . 20098 1 88 . 1 1 14 14 LYS HD2 H 1 1.658 0.003 . 2 . . . . 14 K HD# . 20098 1 89 . 1 1 14 14 LYS HD3 H 1 1.658 0.003 . 2 . . . . 14 K HD# . 20098 1 90 . 1 1 14 14 LYS HE2 H 1 2.913 0.004 . 2 . . . . 14 K HE# . 20098 1 91 . 1 1 14 14 LYS HE3 H 1 2.913 0.004 . 2 . . . . 14 K HE# . 20098 1 92 . 1 1 14 14 LYS HG2 H 1 1.454 0.006 . 2 . . . . 14 K HG# . 20098 1 93 . 1 1 14 14 LYS HG3 H 1 1.454 0.006 . 2 . . . . 14 K HG# . 20098 1 94 . 1 1 14 14 LYS HZ1 H 1 7.168 0.004 . 1 . . . . 14 K HZ# . 20098 1 95 . 1 1 14 14 LYS HZ2 H 1 7.168 0.004 . 1 . . . . 14 K HZ# . 20098 1 96 . 1 1 14 14 LYS HZ3 H 1 7.168 0.004 . 1 . . . . 14 K HZ# . 20098 1 97 . 1 1 15 15 THR H H 1 7.929 0.005 . 1 . . . . 15 T HN . 20098 1 98 . 1 1 15 15 THR HA H 1 4.306 0.002 . 1 . . . . 15 T HA . 20098 1 99 . 1 1 15 15 THR HB H 1 3.984 0.004 . 1 . . . . 15 T HB . 20098 1 100 . 1 1 15 15 THR HG21 H 1 1.217 0.002 . 1 . . . . 15 T HG# . 20098 1 101 . 1 1 15 15 THR HG22 H 1 1.217 0.002 . 1 . . . . 15 T HG# . 20098 1 102 . 1 1 15 15 THR HG23 H 1 1.217 0.002 . 1 . . . . 15 T HG# . 20098 1 103 . 1 1 16 16 ILE H H 1 8.326 0.003 . 1 . . . . 16 I HN . 20098 1 104 . 1 1 16 16 ILE HA H 1 3.731 0.003 . 1 . . . . 16 I HA . 20098 1 105 . 1 1 16 16 ILE HB H 1 1.966 0.002 . 1 . . . . 16 I HB . 20098 1 106 . 1 1 16 16 ILE HD11 H 1 0.850 0.032 . 1 . . . . 16 I HD1# . 20098 1 107 . 1 1 16 16 ILE HD12 H 1 0.850 0.032 . 1 . . . . 16 I HD1# . 20098 1 108 . 1 1 16 16 ILE HD13 H 1 0.850 0.032 . 1 . . . . 16 I HD1# . 20098 1 109 . 1 1 16 16 ILE HG12 H 1 1.739 0.001 . 2 . . . . 16 I HG1# . 20098 1 110 . 1 1 16 16 ILE HG13 H 1 1.739 0.001 . 2 . . . . 16 I HG1# . 20098 1 111 . 1 1 16 16 ILE HG21 H 1 0.889 0.001 . 1 . . . . 16 I HG2# . 20098 1 112 . 1 1 16 16 ILE HG22 H 1 0.889 0.001 . 1 . . . . 16 I HG2# . 20098 1 113 . 1 1 16 16 ILE HG23 H 1 0.889 0.001 . 1 . . . . 16 I HG2# . 20098 1 114 . 1 1 17 17 HIS H H 1 8.382 0.005 . 1 . . . . 17 H HN . 20098 1 115 . 1 1 17 17 HIS HA H 1 4.221 0.002 . 1 . . . . 17 H HA . 20098 1 116 . 1 1 17 17 HIS HB2 H 1 3.410 0.003 . 1 . . . . 17 H HB1 . 20098 1 117 . 1 1 17 17 HIS HB3 H 1 3.235 0.006 . 1 . . . . 17 H HB2 . 20098 1 118 . 1 1 17 17 HIS HD2 H 1 7.162 0.006 . 1 . . . . 17 H HD# . 20098 1 119 . 1 1 18 18 ARG H H 1 7.938 0.004 . 1 . . . . 18 R HN . 20098 1 120 . 1 1 18 18 ARG HA H 1 4.110 0.004 . 1 . . . . 18 R HA . 20098 1 121 . 1 1 18 18 ARG HB2 H 1 1.950 0.005 . 2 . . . . 18 R HB# . 20098 1 122 . 1 1 18 18 ARG HB3 H 1 1.950 0.005 . 2 . . . . 18 R HB# . 20098 1 123 . 1 1 18 18 ARG HD2 H 1 3.217 0.008 . 2 . . . . 18 R HD# . 20098 1 124 . 1 1 18 18 ARG HD3 H 1 3.217 0.008 . 2 . . . . 18 R HD# . 20098 1 125 . 1 1 18 18 ARG HE H 1 7.394 0.002 . 1 . . . . 18 R HE . 20098 1 126 . 1 1 18 18 ARG HG2 H 1 1.681 0.003 . 2 . . . . 18 R HG# . 20098 1 127 . 1 1 18 18 ARG HG3 H 1 1.681 0.003 . 2 . . . . 18 R HG# . 20098 1 128 . 1 1 19 19 LEU H H 1 7.897 0.004 . 1 . . . . 19 L HN . 20098 1 129 . 1 1 19 19 LEU HA H 1 4.166 0.002 . 1 . . . . 19 L HA . 20098 1 130 . 1 1 19 19 LEU HB2 H 1 1.926 0.004 . 1 . . . . 19 L HB1 . 20098 1 131 . 1 1 19 19 LEU HB3 H 1 1.893 0.004 . 1 . . . . 19 L HB2 . 20098 1 132 . 1 1 19 19 LEU HD11 H 1 0.895 0.001 . 2 . . . . 19 L HD# . 20098 1 133 . 1 1 19 19 LEU HD12 H 1 0.895 0.001 . 2 . . . . 19 L HD# . 20098 1 134 . 1 1 19 19 LEU HD13 H 1 0.895 0.001 . 2 . . . . 19 L HD# . 20098 1 135 . 1 1 19 19 LEU HD21 H 1 0.895 0.001 . 2 . . . . 19 L HD# . 20098 1 136 . 1 1 19 19 LEU HD22 H 1 0.895 0.001 . 2 . . . . 19 L HD# . 20098 1 137 . 1 1 19 19 LEU HD23 H 1 0.895 0.001 . 2 . . . . 19 L HD# . 20098 1 138 . 1 1 19 19 LEU HG H 1 1.572 0.002 . 1 . . . . 19 L HG . 20098 1 139 . 1 1 20 20 VAL H H 1 7.669 0.003 . 1 . . . . 20 V HN . 20098 1 140 . 1 1 20 20 VAL HA H 1 4.078 0.003 . 1 . . . . 20 V HA . 20098 1 141 . 1 1 20 20 VAL HB H 1 2.225 0.003 . 1 . . . . 20 V HB . 20098 1 142 . 1 1 20 20 VAL HG11 H 1 1.004 0.001 . 2 . . . . 20 V HG1# . 20098 1 143 . 1 1 20 20 VAL HG12 H 1 1.004 0.001 . 2 . . . . 20 V HG1# . 20098 1 144 . 1 1 20 20 VAL HG13 H 1 1.004 0.001 . 2 . . . . 20 V HG1# . 20098 1 145 . 1 1 20 20 VAL HG21 H 1 0.946 0.001 . 2 . . . . 20 V HG2# . 20098 1 146 . 1 1 20 20 VAL HG22 H 1 0.946 0.001 . 2 . . . . 20 V HG2# . 20098 1 147 . 1 1 20 20 VAL HG23 H 1 0.946 0.001 . 2 . . . . 20 V HG2# . 20098 1 148 . 1 1 21 21 THR H H 1 7.783 0.004 . 1 . . . . 21 T HN . 20098 1 149 . 1 1 21 21 THR HA H 1 4.299 0.003 . 1 . . . . 21 T HA . 20098 1 150 . 1 1 21 21 THR HB H 1 4.196 0.005 . 1 . . . . 21 T HB . 20098 1 151 . 1 1 21 21 THR HG21 H 1 1.106 0.002 . 1 . . . . 21 T HG# . 20098 1 152 . 1 1 21 21 THR HG22 H 1 1.106 0.002 . 1 . . . . 21 T HG# . 20098 1 153 . 1 1 21 21 THR HG23 H 1 1.106 0.002 . 1 . . . . 21 T HG# . 20098 1 154 . 1 1 22 22 GLY H H 1 7.889 0.003 . 1 . . . . 22 G HN . 20098 1 155 . 1 1 22 22 GLY HA2 H 1 3.877 0.003 . 1 . . . . 22 G HA1 . 20098 1 156 . 1 1 22 22 GLY HA3 H 1 3.727 0.003 . 1 . . . . 22 G HA2 . 20098 1 stop_ save_