################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36149 _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 $chem_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' 1 $sample_1 isotropic 36149 1 2 '2D trNOESY' 1 $sample_1 isotropic 36149 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 LYS HA H 1 3.722 0.000 . 1 . . . . A 1 LYS HA . 36149 1 2 . 1 1 1 1 LYS HB2 H 1 1.980 0.000 . 1 . . . . A 1 LYS HB2 . 36149 1 3 . 1 1 1 1 LYS HB3 H 1 1.861 0.000 . 1 . . . . A 1 LYS HB3 . 36149 1 4 . 1 1 1 1 LYS HG2 H 1 1.358 0.000 . 2 . . . . A 1 LYS HG2 . 36149 1 5 . 1 1 1 1 LYS HG3 H 1 1.358 0.000 . 2 . . . . A 1 LYS HG3 . 36149 1 6 . 1 1 2 2 ASN H H 1 8.329 0.014 . 1 . . . . A 2 ASN H . 36149 1 7 . 1 1 2 2 ASN HA H 1 4.748 0.026 . 1 . . . . A 2 ASN HA . 36149 1 8 . 1 1 2 2 ASN HB2 H 1 2.876 0.004 . 2 . . . . A 2 ASN HB2 . 36149 1 9 . 1 1 2 2 ASN HB3 H 1 2.876 0.004 . 2 . . . . A 2 ASN HB3 . 36149 1 10 . 1 1 3 3 LYS H H 1 8.636 0.010 . 1 . . . . A 3 LYS H . 36149 1 11 . 1 1 3 3 LYS HA H 1 4.340 0.000 . 1 . . . . A 3 LYS HA . 36149 1 12 . 1 1 3 3 LYS HB2 H 1 1.866 0.001 . 1 . . . . A 3 LYS HB2 . 36149 1 13 . 1 1 3 3 LYS HB3 H 1 1.755 0.003 . 1 . . . . A 3 LYS HB3 . 36149 1 14 . 1 1 3 3 LYS HG2 H 1 1.468 0.001 . 2 . . . . A 3 LYS HG2 . 36149 1 15 . 1 1 3 3 LYS HG3 H 1 1.468 0.001 . 2 . . . . A 3 LYS HG3 . 36149 1 16 . 1 1 3 3 LYS HE2 H 1 3.006 0.001 . 2 . . . . A 3 LYS HE2 . 36149 1 17 . 1 1 3 3 LYS HE3 H 1 3.006 0.001 . 2 . . . . A 3 LYS HE3 . 36149 1 18 . 1 1 4 4 SER H H 1 8.404 0.006 . 1 . . . . A 4 SER H . 36149 1 19 . 1 1 4 4 SER HA H 1 4.422 0.008 . 1 . . . . A 4 SER HA . 36149 1 20 . 1 1 4 4 SER HB2 H 1 3.878 0.004 . 2 . . . . A 4 SER HB2 . 36149 1 21 . 1 1 4 4 SER HB3 H 1 3.878 0.004 . 2 . . . . A 4 SER HB3 . 36149 1 22 . 1 1 5 5 ARG H H 1 8.513 0.006 . 1 . . . . A 5 ARG H . 36149 1 23 . 1 1 5 5 ARG HA H 1 4.363 0.004 . 1 . . . . A 5 ARG HA . 36149 1 24 . 1 1 5 5 ARG HB2 H 1 1.860 0.005 . 1 . . . . A 5 ARG HB2 . 36149 1 25 . 1 1 5 5 ARG HB3 H 1 1.743 0.003 . 1 . . . . A 5 ARG HB3 . 36149 1 26 . 1 1 5 5 ARG HG2 H 1 1.620 0.006 . 2 . . . . A 5 ARG HG2 . 36149 1 27 . 1 1 5 5 ARG HG3 H 1 1.620 0.006 . 2 . . . . A 5 ARG HG3 . 36149 1 28 . 1 1 5 5 ARG HD2 H 1 3.188 0.009 . 2 . . . . A 5 ARG HD2 . 36149 1 29 . 1 1 5 5 ARG HD3 H 1 3.188 0.009 . 2 . . . . A 5 ARG HD3 . 36149 1 30 . 1 1 6 6 VAL H H 1 8.168 0.014 . 1 . . . . A 6 VAL H . 36149 1 31 . 1 1 6 6 VAL HA H 1 4.071 0.007 . 1 . . . . A 6 VAL HA . 36149 1 32 . 1 1 6 6 VAL HB H 1 2.030 0.019 . 1 . . . . A 6 VAL HB . 36149 1 33 . 1 1 6 6 VAL HG11 H 1 0.924 0.007 . 2 . . . . A 6 VAL HG11 . 36149 1 34 . 1 1 6 6 VAL HG12 H 1 0.924 0.007 . 2 . . . . A 6 VAL HG12 . 36149 1 35 . 1 1 6 6 VAL HG13 H 1 0.924 0.007 . 2 . . . . A 6 VAL HG13 . 36149 1 36 . 1 1 6 6 VAL HG21 H 1 0.924 0.007 . 2 . . . . A 6 VAL HG21 . 36149 1 37 . 1 1 6 6 VAL HG22 H 1 0.924 0.007 . 2 . . . . A 6 VAL HG22 . 36149 1 38 . 1 1 6 6 VAL HG23 H 1 0.924 0.007 . 2 . . . . A 6 VAL HG23 . 36149 1 39 . 1 1 7 7 ALA H H 1 8.392 0.003 . 1 . . . . A 7 ALA H . 36149 1 40 . 1 1 7 7 ALA HA H 1 4.317 0.000 . 1 . . . . A 7 ALA HA . 36149 1 41 . 1 1 7 7 ALA HB1 H 1 1.363 0.015 . 1 . . . . A 7 ALA HB1 . 36149 1 42 . 1 1 7 7 ALA HB2 H 1 1.363 0.015 . 1 . . . . A 7 ALA HB2 . 36149 1 43 . 1 1 7 7 ALA HB3 H 1 1.363 0.015 . 1 . . . . A 7 ALA HB3 . 36149 1 44 . 1 1 8 8 ARG H H 1 8.089 0.014 . 1 . . . . A 8 ARG H . 36149 1 45 . 1 1 8 8 ARG HA H 1 4.287 0.000 . 1 . . . . A 8 ARG HA . 36149 1 46 . 1 1 8 8 ARG HB2 H 1 1.842 0.000 . 1 . . . . A 8 ARG HB2 . 36149 1 47 . 1 1 8 8 ARG HB3 H 1 1.720 0.000 . 1 . . . . A 8 ARG HB3 . 36149 1 48 . 1 1 8 8 ARG HG2 H 1 1.603 0.005 . 2 . . . . A 8 ARG HG2 . 36149 1 49 . 1 1 8 8 ARG HG3 H 1 1.603 0.005 . 2 . . . . A 8 ARG HG3 . 36149 1 50 . 1 1 8 8 ARG HD2 H 1 3.006 0.006 . 2 . . . . A 8 ARG HD2 . 36149 1 51 . 1 1 8 8 ARG HD3 H 1 3.006 0.006 . 2 . . . . A 8 ARG HD3 . 36149 1 52 . 1 1 9 9 GLY H H 1 8.398 0.007 . 1 . . . . A 9 GLY H . 36149 1 53 . 1 1 9 9 GLY HA2 H 1 3.913 0.004 . 2 . . . . A 9 GLY HA2 . 36149 1 54 . 1 1 9 9 GLY HA3 H 1 3.913 0.004 . 2 . . . . A 9 GLY HA3 . 36149 1 55 . 1 1 10 10 TRP H H 1 8.102 0.001 . 1 . . . . A 10 TRP H . 36149 1 56 . 1 1 10 10 TRP HA H 1 4.662 0.010 . 1 . . . . A 10 TRP HA . 36149 1 57 . 1 1 10 10 TRP HB2 H 1 3.351 0.001 . 1 . . . . A 10 TRP HB2 . 36149 1 58 . 1 1 10 10 TRP HB3 H 1 3.252 0.001 . 1 . . . . A 10 TRP HB3 . 36149 1 59 . 1 1 10 10 TRP HD1 H 1 7.298 0.004 . 1 . . . . A 10 TRP HD1 . 36149 1 60 . 1 1 10 10 TRP HE3 H 1 7.620 0.002 . 1 . . . . A 10 TRP HE3 . 36149 1 61 . 1 1 10 10 TRP HZ2 H 1 7.501 0.000 . 1 . . . . A 10 TRP HZ2 . 36149 1 62 . 1 1 10 10 TRP HH2 H 1 7.251 0.004 . 1 . . . . A 10 TRP HH2 . 36149 1 63 . 1 1 11 11 GLY H H 1 8.346 0.001 . 1 . . . . A 11 GLY H . 36149 1 64 . 1 1 11 11 GLY HA2 H 1 3.860 0.002 . 1 . . . . A 11 GLY HA2 . 36149 1 65 . 1 1 11 11 GLY HA3 H 1 3.808 0.006 . 1 . . . . A 11 GLY HA3 . 36149 1 66 . 1 1 12 12 ARG H H 1 8.326 0.004 . 1 . . . . A 12 ARG H . 36149 1 67 . 1 1 12 12 ARG HA H 1 4.311 0.000 . 1 . . . . A 12 ARG HA . 36149 1 68 . 1 1 12 12 ARG HB2 H 1 1.737 0.000 . 2 . . . . A 12 ARG HB2 . 36149 1 69 . 1 1 12 12 ARG HB3 H 1 1.737 0.000 . 2 . . . . A 12 ARG HB3 . 36149 1 70 . 1 1 12 12 ARG HG2 H 1 1.585 0.004 . 2 . . . . A 12 ARG HG2 . 36149 1 71 . 1 1 12 12 ARG HG3 H 1 1.585 0.004 . 2 . . . . A 12 ARG HG3 . 36149 1 72 . 1 1 12 12 ARG HD2 H 1 3.135 0.000 . 2 . . . . A 12 ARG HD2 . 36149 1 73 . 1 1 12 12 ARG HD3 H 1 3.135 0.000 . 2 . . . . A 12 ARG HD3 . 36149 1 74 . 1 1 13 13 LYS H H 1 8.451 0.009 . 1 . . . . A 13 LYS H . 36149 1 75 . 1 1 13 13 LYS HA H 1 4.322 0.000 . 1 . . . . A 13 LYS HA . 36149 1 76 . 1 1 13 13 LYS HB2 H 1 1.833 0.000 . 1 . . . . A 13 LYS HB2 . 36149 1 77 . 1 1 13 13 LYS HB3 H 1 1.673 0.000 . 1 . . . . A 13 LYS HB3 . 36149 1 78 . 1 1 13 13 LYS HG2 H 1 1.382 0.000 . 2 . . . . A 13 LYS HG2 . 36149 1 79 . 1 1 13 13 LYS HG3 H 1 1.382 0.000 . 2 . . . . A 13 LYS HG3 . 36149 1 80 . 1 1 13 13 LYS HE2 H 1 2.989 0.000 . 2 . . . . A 13 LYS HE2 . 36149 1 81 . 1 1 13 13 LYS HE3 H 1 2.989 0.000 . 2 . . . . A 13 LYS HE3 . 36149 1 82 . 1 1 14 14 CYS H H 1 8.450 0.010 . 1 . . . . A 14 CYS H . 36149 1 83 . 1 1 14 14 CYS HA H 1 4.736 0.001 . 1 . . . . A 14 CYS HA . 36149 1 84 . 1 1 14 14 CYS HB2 H 1 3.199 0.000 . 1 . . . . A 14 CYS HB2 . 36149 1 85 . 1 1 14 14 CYS HB3 H 1 2.882 0.000 . 1 . . . . A 14 CYS HB3 . 36149 1 86 . 1 1 15 15 PRO HA H 1 4.360 0.000 . 1 . . . . A 15 PRO HA . 36149 1 87 . 1 1 15 15 PRO HB2 H 1 2.207 0.000 . 1 . . . . A 15 PRO HB2 . 36149 1 88 . 1 1 15 15 PRO HB3 H 1 1.976 0.001 . 1 . . . . A 15 PRO HB3 . 36149 1 89 . 1 1 15 15 PRO HD2 H 1 3.727 0.002 . 2 . . . . A 15 PRO HD2 . 36149 1 90 . 1 1 15 15 PRO HD3 H 1 3.727 0.002 . 2 . . . . A 15 PRO HD3 . 36149 1 91 . 1 1 16 16 LEU H H 1 8.096 0.004 . 1 . . . . A 16 LEU H . 36149 1 92 . 1 1 16 16 LEU HA H 1 4.203 0.003 . 1 . . . . A 16 LEU HA . 36149 1 93 . 1 1 16 16 LEU HB2 H 1 1.481 0.000 . 2 . . . . A 16 LEU HB2 . 36149 1 94 . 1 1 16 16 LEU HB3 H 1 1.481 0.000 . 2 . . . . A 16 LEU HB3 . 36149 1 95 . 1 1 16 16 LEU HG H 1 1.394 0.007 . 1 . . . . A 16 LEU HG . 36149 1 96 . 1 1 16 16 LEU HD11 H 1 0.854 0.001 . 2 . . . . A 16 LEU HD11 . 36149 1 97 . 1 1 16 16 LEU HD12 H 1 0.854 0.001 . 2 . . . . A 16 LEU HD12 . 36149 1 98 . 1 1 16 16 LEU HD13 H 1 0.854 0.001 . 2 . . . . A 16 LEU HD13 . 36149 1 99 . 1 1 16 16 LEU HD21 H 1 0.854 0.001 . 2 . . . . A 16 LEU HD21 . 36149 1 100 . 1 1 16 16 LEU HD22 H 1 0.854 0.001 . 2 . . . . A 16 LEU HD22 . 36149 1 101 . 1 1 16 16 LEU HD23 H 1 0.854 0.001 . 2 . . . . A 16 LEU HD23 . 36149 1 102 . 1 1 17 17 PHE H H 1 8.064 0.020 . 1 . . . . A 17 PHE H . 36149 1 103 . 1 1 17 17 PHE HA H 1 4.705 0.002 . 1 . . . . A 17 PHE HA . 36149 1 104 . 1 1 17 17 PHE HB2 H 1 3.225 0.004 . 1 . . . . A 17 PHE HB2 . 36149 1 105 . 1 1 17 17 PHE HB3 H 1 3.017 0.004 . 1 . . . . A 17 PHE HB3 . 36149 1 106 . 1 1 17 17 PHE HE1 H 1 7.350 0.001 . 1 . . . . A 17 PHE HE1 . 36149 1 107 . 1 1 17 17 PHE HE2 H 1 7.350 0.001 . 1 . . . . A 17 PHE HE2 . 36149 1 108 . 1 1 18 18 GLY H H 1 7.932 0.017 . 1 . . . . A 18 GLY H . 36149 1 109 . 1 1 18 18 GLY HA2 H 1 3.757 0.000 . 2 . . . . A 18 GLY HA2 . 36149 1 110 . 1 1 18 18 GLY HA3 H 1 3.757 0.000 . 2 . . . . A 18 GLY HA3 . 36149 1 stop_ save_