################################### # 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 36280 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 DQF-COSY' 1 $sample_1 isotropic 36280 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36280 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36280 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36280 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 3.615 0.016 . 2 . . . . A 1 GLY HA2 . 36280 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.654 0.000 . 2 . . . . A 1 GLY HA3 . 36280 1 3 . 1 . 1 1 1 GLY CA C 13 43.019 0.037 . 1 . . . . A 1 GLY CA . 36280 1 4 . 1 . 1 2 2 PHE H H 1 8.446 0.004 . 1 . . . . A 2 PHE H . 36280 1 5 . 1 . 1 2 2 PHE HA H 1 4.487 0.008 . 1 . . . . A 2 PHE HA . 36280 1 6 . 1 . 1 2 2 PHE HB2 H 1 2.902 0.006 . 1 . . . . A 2 PHE HB2 . 36280 1 7 . 1 . 1 2 2 PHE HD1 H 1 7.100 0.003 . 1 . . . . A 2 PHE HD1 . 36280 1 8 . 1 . 1 2 2 PHE HD2 H 1 7.100 0.003 . 1 . . . . A 2 PHE HD2 . 36280 1 9 . 1 . 1 2 2 PHE HE1 H 1 7.203 0.003 . 1 . . . . A 2 PHE HE1 . 36280 1 10 . 1 . 1 2 2 PHE HE2 H 1 7.203 0.003 . 1 . . . . A 2 PHE HE2 . 36280 1 11 . 1 . 1 2 2 PHE CA C 13 57.823 0.018 . 1 . . . . A 2 PHE CA . 36280 1 12 . 1 . 1 2 2 PHE CB C 13 39.880 0.010 . 1 . . . . A 2 PHE CB . 36280 1 13 . 1 . 1 2 2 PHE CD1 C 13 129.819 0.000 . 1 . . . . A 2 PHE CD1 . 36280 1 14 . 1 . 1 2 2 PHE CD2 C 13 129.819 0.000 . 1 . . . . A 2 PHE CD2 . 36280 1 15 . 1 . 1 2 2 PHE CE1 C 13 129.817 0.000 . 1 . . . . A 2 PHE CE1 . 36280 1 16 . 1 . 1 2 2 PHE CE2 C 13 129.817 0.000 . 1 . . . . A 2 PHE CE2 . 36280 1 17 . 1 . 1 3 3 ARG H H 1 8.170 0.003 . 1 . . . . A 3 ARG H . 36280 1 18 . 1 . 1 3 3 ARG HA H 1 4.135 0.006 . 1 . . . . A 3 ARG HA . 36280 1 19 . 1 . 1 3 3 ARG HB2 H 1 1.503 0.004 . 2 . . . . A 3 ARG HB2 . 36280 1 20 . 1 . 1 3 3 ARG HB3 H 1 1.585 0.004 . 2 . . . . A 3 ARG HB3 . 36280 1 21 . 1 . 1 3 3 ARG HG2 H 1 1.367 0.004 . 1 . . . . A 3 ARG HG2 . 36280 1 22 . 1 . 1 3 3 ARG HD2 H 1 2.984 0.006 . 1 . . . . A 3 ARG HD2 . 36280 1 23 . 1 . 1 3 3 ARG HE H 1 6.989 0.005 . 1 . . . . A 3 ARG HE . 36280 1 24 . 1 . 1 3 3 ARG CA C 13 55.489 0.020 . 1 . . . . A 3 ARG CA . 36280 1 25 . 1 . 1 3 3 ARG CB C 13 30.945 0.014 . 1 . . . . A 3 ARG CB . 36280 1 26 . 1 . 1 3 3 ARG CG C 13 26.784 0.009 . 1 . . . . A 3 ARG CG . 36280 1 27 . 1 . 1 3 3 ARG CD C 13 43.213 0.016 . 1 . . . . A 3 ARG CD . 36280 1 28 . 1 . 1 4 4 SER H H 1 8.240 0.002 . 1 . . . . A 4 SER H . 36280 1 29 . 1 . 1 4 4 SER HA H 1 4.522 0.009 . 1 . . . . A 4 SER HA . 36280 1 30 . 1 . 1 4 4 SER HB2 H 1 3.741 0.007 . 1 . . . . A 4 SER HB2 . 36280 1 31 . 1 . 1 4 4 SER CA C 13 56.385 0.013 . 1 . . . . A 4 SER CA . 36280 1 32 . 1 . 1 4 4 SER CB C 13 63.156 0.007 . 1 . . . . A 4 SER CB . 36280 1 33 . 1 . 1 5 5 PRO HA H 1 4.315 0.006 . 1 . . . . A 5 PRO HA . 36280 1 34 . 1 . 1 5 5 PRO HB2 H 1 2.193 0.004 . 2 . . . . A 5 PRO HB2 . 36280 1 35 . 1 . 1 5 5 PRO HB3 H 1 1.870 0.007 . 2 . . . . A 5 PRO HB3 . 36280 1 36 . 1 . 1 5 5 PRO HG2 H 1 1.926 0.007 . 1 . . . . A 5 PRO HG2 . 36280 1 37 . 1 . 1 5 5 PRO HD2 H 1 3.744 0.009 . 2 . . . . A 5 PRO HD2 . 36280 1 38 . 1 . 1 5 5 PRO HD3 H 1 3.701 0.012 . 2 . . . . A 5 PRO HD3 . 36280 1 39 . 1 . 1 5 5 PRO CA C 13 63.937 0.014 . 1 . . . . A 5 PRO CA . 36280 1 40 . 1 . 1 5 5 PRO CB C 13 31.775 0.012 . 1 . . . . A 5 PRO CB . 36280 1 41 . 1 . 1 5 5 PRO CG C 13 27.283 0.012 . 1 . . . . A 5 PRO CG . 36280 1 42 . 1 . 1 5 5 PRO CD C 13 50.858 0.007 . 1 . . . . A 5 PRO CD . 36280 1 43 . 1 . 1 6 6 CYS H H 1 7.822 0.004 . 1 . . . . A 6 CYS H . 36280 1 44 . 1 . 1 6 6 CYS HA H 1 4.556 0.009 . 1 . . . . A 6 CYS HA . 36280 1 45 . 1 . 1 6 6 CYS HB2 H 1 2.873 0.003 . 2 . . . . A 6 CYS HB2 . 36280 1 46 . 1 . 1 6 6 CYS HB3 H 1 3.177 0.003 . 2 . . . . A 6 CYS HB3 . 36280 1 47 . 1 . 1 6 6 CYS CA C 13 54.235 0.030 . 1 . . . . A 6 CYS CA . 36280 1 48 . 1 . 1 6 6 CYS CB C 13 42.402 0.008 . 1 . . . . A 6 CYS CB . 36280 1 49 . 1 . 1 7 7 ALA H H 1 7.841 0.002 . 1 . . . . A 7 ALA H . 36280 1 50 . 1 . 1 7 7 ALA HA H 1 4.121 0.008 . 1 . . . . A 7 ALA HA . 36280 1 51 . 1 . 1 7 7 ALA HB1 H 1 1.168 0.004 . 1 . . . . A 7 ALA HB1 . 36280 1 52 . 1 . 1 7 7 ALA HB2 H 1 1.168 0.004 . 1 . . . . A 7 ALA HB2 . 36280 1 53 . 1 . 1 7 7 ALA HB3 H 1 1.168 0.004 . 1 . . . . A 7 ALA HB3 . 36280 1 54 . 1 . 1 7 7 ALA CA C 13 52.432 0.011 . 1 . . . . A 7 ALA CA . 36280 1 55 . 1 . 1 7 7 ALA CB C 13 17.338 0.022 . 1 . . . . A 7 ALA CB . 36280 1 56 . 1 . 1 8 8 PRO HA H 1 4.422 0.007 . 1 . . . . A 8 PRO HA . 36280 1 57 . 1 . 1 8 8 PRO HB2 H 1 1.752 0.005 . 2 . . . . A 8 PRO HB2 . 36280 1 58 . 1 . 1 8 8 PRO HB3 H 1 1.897 0.005 . 2 . . . . A 8 PRO HB3 . 36280 1 59 . 1 . 1 8 8 PRO HG2 H 1 0.416 0.005 . 2 . . . . A 8 PRO HG2 . 36280 1 60 . 1 . 1 8 8 PRO HG3 H 1 1.462 0.003 . 2 . . . . A 8 PRO HG3 . 36280 1 61 . 1 . 1 8 8 PRO HD2 H 1 3.026 0.004 . 2 . . . . A 8 PRO HD2 . 36280 1 62 . 1 . 1 8 8 PRO HD3 H 1 3.163 0.005 . 2 . . . . A 8 PRO HD3 . 36280 1 63 . 1 . 1 8 8 PRO CA C 13 63.950 0.016 . 1 . . . . A 8 PRO CA . 36280 1 64 . 1 . 1 8 8 PRO CB C 13 32.546 0.007 . 1 . . . . A 8 PRO CB . 36280 1 65 . 1 . 1 8 8 PRO CG C 13 23.487 0.011 . 1 . . . . A 8 PRO CG . 36280 1 66 . 1 . 1 8 8 PRO CD C 13 49.637 0.032 . 1 . . . . A 8 PRO CD . 36280 1 67 . 1 . 1 9 9 PHE H H 1 8.359 0.004 . 1 . . . . A 9 PHE H . 36280 1 68 . 1 . 1 9 9 PHE HA H 1 4.828 0.007 . 1 . . . . A 9 PHE HA . 36280 1 69 . 1 . 1 9 9 PHE HB2 H 1 2.789 0.009 . 2 . . . . A 9 PHE HB2 . 36280 1 70 . 1 . 1 9 9 PHE HB3 H 1 3.279 0.002 . 2 . . . . A 9 PHE HB3 . 36280 1 71 . 1 . 1 9 9 PHE HD1 H 1 7.101 0.002 . 1 . . . . A 9 PHE HD1 . 36280 1 72 . 1 . 1 9 9 PHE HD2 H 1 7.101 0.002 . 1 . . . . A 9 PHE HD2 . 36280 1 73 . 1 . 1 9 9 PHE HE1 H 1 7.203 0.002 . 1 . . . . A 9 PHE HE1 . 36280 1 74 . 1 . 1 9 9 PHE HE2 H 1 7.203 0.002 . 1 . . . . A 9 PHE HE2 . 36280 1 75 . 1 . 1 9 9 PHE CA C 13 56.682 0.030 . 1 . . . . A 9 PHE CA . 36280 1 76 . 1 . 1 9 9 PHE CB C 13 38.891 0.009 . 1 . . . . A 9 PHE CB . 36280 1 77 . 1 . 1 9 9 PHE CD1 C 13 131.531 0.000 . 1 . . . . A 9 PHE CD1 . 36280 1 78 . 1 . 1 9 9 PHE CD2 C 13 131.531 0.000 . 1 . . . . A 9 PHE CD2 . 36280 1 79 . 1 . 1 9 9 PHE CE1 C 13 131.711 0.000 . 1 . . . . A 9 PHE CE1 . 36280 1 80 . 1 . 1 9 9 PHE CE2 C 13 131.711 0.000 . 1 . . . . A 9 PHE CE2 . 36280 1 81 . 1 . 1 10 10 CYS H H 1 8.027 0.003 . 1 . . . . A 10 CYS H . 36280 1 82 . 1 . 1 10 10 CYS HA H 1 4.414 0.008 . 1 . . . . A 10 CYS HA . 36280 1 83 . 1 . 1 10 10 CYS HB2 H 1 3.068 0.007 . 2 . . . . A 10 CYS HB2 . 36280 1 84 . 1 . 1 10 10 CYS HB3 H 1 2.855 0.002 . 2 . . . . A 10 CYS HB3 . 36280 1 85 . 1 . 1 10 10 CYS CA C 13 55.557 0.022 . 1 . . . . A 10 CYS CA . 36280 1 86 . 1 . 1 10 10 CYS CB C 13 43.204 0.015 . 1 . . . . A 10 CYS CB . 36280 1 87 . 1 . 1 11 11 NH2 HN1 H 1 7.593 0.002 . 1 . . . . A 11 NH2 HN1 . 36280 1 88 . 1 . 1 11 11 NH2 HN2 H 1 7.080 0.007 . 1 . . . . A 11 NH2 HN2 . 36280 1 stop_ save_