################################### # 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 18643 _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 TOCSY' . . . 18643 1 6 '2D 1H-13C HSQC' . . . 18643 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 GLY HA2 H 1 3.850 0.000 . . . . . A 1 GLY HA2 . 18643 1 2 . 1 1 1 1 GLY HA3 H 1 3.586 0.000 . . . . . A 1 GLY HA3 . 18643 1 3 . 1 1 1 1 GLY H H 1 8.201 0.000 . . . . . A 1 GLY H1 . 18643 1 4 . 1 1 1 1 GLY CA C 13 45.566 0.013 . . . . . A 1 GLY CA . 18643 1 5 . 1 1 2 2 SER H H 1 7.907 0.000 . . . . . A 2 SER H . 18643 1 6 . 1 1 2 2 SER HA H 1 4.104 0.000 . . . . . A 2 SER HA . 18643 1 7 . 1 1 2 2 SER HB2 H 1 3.597 0.000 . . . . . A 2 SER HB2 . 18643 1 8 . 1 1 2 2 SER HB3 H 1 3.534 0.000 . . . . . A 2 SER HB3 . 18643 1 9 . 1 1 2 2 SER CA C 13 58.862 0.000 . . . . . A 2 SER CA . 18643 1 10 . 1 1 2 2 SER CB C 13 63.755 0.001 . . . . . A 2 SER CB . 18643 1 11 . 1 1 3 3 CYS H H 1 7.682 0.000 . . . . . A 3 CYS H . 18643 1 12 . 1 1 3 3 CYS HA H 1 4.490 0.000 . . . . . A 3 CYS HA . 18643 1 13 . 1 1 3 3 CYS HB2 H 1 2.870 0.000 . . . . . A 3 CYS HB2 . 18643 1 14 . 1 1 3 3 CYS HB3 H 1 2.741 0.000 . . . . . A 3 CYS HB3 . 18643 1 15 . 1 1 3 3 CYS CA C 13 57.531 0.000 . . . . . A 3 CYS CA . 18643 1 16 . 1 1 4 4 PHE H H 1 8.408 0.000 . . . . . A 4 PHE H . 18643 1 17 . 1 1 4 4 PHE HA H 1 4.462 0.000 . . . . . A 4 PHE HA . 18643 1 18 . 1 1 4 4 PHE HB2 H 1 2.846 0.000 . . . . . A 4 PHE HB2 . 18643 1 19 . 1 1 4 4 PHE HB3 H 1 2.719 0.000 . . . . . A 4 PHE HB3 . 18643 1 20 . 1 1 4 4 PHE HD1 H 1 6.931 0.000 . . . . . A 4 PHE HD1 . 18643 1 21 . 1 1 4 4 PHE HD2 H 1 6.931 0.000 . . . . . A 4 PHE HD2 . 18643 1 22 . 1 1 4 4 PHE CA C 13 53.147 0.000 . . . . . A 4 PHE CA . 18643 1 23 . 1 1 4 4 PHE CB C 13 41.218 0.007 . . . . . A 4 PHE CB . 18643 1 24 . 1 1 5 5 GLY H H 1 8.116 0.000 . . . . . A 5 GLY H . 18643 1 25 . 1 1 5 5 GLY HA2 H 1 3.901 0.000 . . . . . A 5 GLY HA2 . 18643 1 26 . 1 1 5 5 GLY HA3 H 1 3.413 0.000 . . . . . A 5 GLY HA3 . 18643 1 27 . 1 1 5 5 GLY CA C 13 44.623 0.011 . . . . . A 5 GLY CA . 18643 1 28 . 1 1 6 6 ALA H H 1 8.151 0.000 . . . . . A 6 ALA H . 18643 1 29 . 1 1 6 6 ALA HA H 1 3.658 0.000 . . . . . A 6 ALA HA . 18643 1 30 . 1 1 6 6 ALA HB1 H 1 0.764 0.000 . . . . . A 6 ALA HB1 . 18643 1 31 . 1 1 6 6 ALA HB2 H 1 0.764 0.000 . . . . . A 6 ALA HB2 . 18643 1 32 . 1 1 6 6 ALA HB3 H 1 0.764 0.000 . . . . . A 6 ALA HB3 . 18643 1 33 . 1 1 6 6 ALA CA C 13 53.685 0.000 . . . . . A 6 ALA CA . 18643 1 34 . 1 1 6 6 ALA CB C 13 18.863 0.000 . . . . . A 6 ALA CB . 18643 1 35 . 1 1 7 7 PHE H H 1 7.994 0.000 . . . . . A 7 PHE H . 18643 1 36 . 1 1 7 7 PHE HA H 1 4.221 0.000 . . . . . A 7 PHE HA . 18643 1 37 . 1 1 7 7 PHE HB2 H 1 3.004 0.000 . . . . . A 7 PHE HB2 . 18643 1 38 . 1 1 7 7 PHE HB3 H 1 2.625 0.000 . . . . . A 7 PHE HB3 . 18643 1 39 . 1 1 7 7 PHE HD1 H 1 6.960 0.010 . . . . . A 7 PHE HD1 . 18643 1 40 . 1 1 7 7 PHE HD2 H 1 6.960 0.010 . . . . . A 7 PHE HD2 . 18643 1 41 . 1 1 7 7 PHE CA C 13 56.923 0.000 . . . . . A 7 PHE CA . 18643 1 42 . 1 1 7 7 PHE CB C 13 38.183 0.007 . . . . . A 7 PHE CB . 18643 1 43 . 1 1 8 8 CYS H H 1 7.168 0.000 . . . . . A 8 CYS H . 18643 1 44 . 1 1 8 8 CYS HA H 1 4.345 0.000 . . . . . A 8 CYS HA . 18643 1 45 . 1 1 8 8 CYS HB2 H 1 2.704 0.000 . . . . . A 8 CYS HB2 . 18643 1 46 . 1 1 8 8 CYS HB3 H 1 2.444 0.000 . . . . . A 8 CYS HB3 . 18643 1 47 . 1 1 8 8 CYS CA C 13 57.742 0.000 . . . . . A 8 CYS CA . 18643 1 48 . 1 1 8 8 CYS CB C 13 39.975 0.008 . . . . . A 8 CYS CB . 18643 1 49 . 1 1 9 9 PHE H H 1 8.433 0.000 . . . . . A 9 PHE H . 18643 1 50 . 1 1 9 9 PHE HA H 1 4.360 0.000 . . . . . A 9 PHE HA . 18643 1 51 . 1 1 9 9 PHE HB2 H 1 2.933 0.000 . . . . . A 9 PHE HB2 . 18643 1 52 . 1 1 9 9 PHE HB3 H 1 2.720 0.000 . . . . . A 9 PHE HB3 . 18643 1 53 . 1 1 9 9 PHE HD1 H 1 6.977 0.000 . . . . . A 9 PHE HD1 . 18643 1 54 . 1 1 9 9 PHE HD2 H 1 6.977 0.000 . . . . . A 9 PHE HD2 . 18643 1 55 . 1 1 9 9 PHE CA C 13 54.798 0.000 . . . . . A 9 PHE CA . 18643 1 56 . 1 1 9 9 PHE CB C 13 39.224 0.007 . . . . . A 9 PHE CB . 18643 1 57 . 1 1 10 10 ARG H H 1 7.583 0.000 . . . . . A 10 ARG H . 18643 1 58 . 1 1 10 10 ARG HA H 1 4.019 0.000 . . . . . A 10 ARG HA . 18643 1 59 . 1 1 10 10 ARG HB2 H 1 1.527 0.000 . . . . . A 10 ARG HB2 . 18643 1 60 . 1 1 10 10 ARG HB3 H 1 1.401 0.000 . . . . . A 10 ARG HB3 . 18643 1 61 . 1 1 10 10 ARG HG2 H 1 1.221 0.000 . . . . . A 10 ARG HG2 . 18643 1 62 . 1 1 10 10 ARG HD2 H 1 2.863 0.000 . . . . . A 10 ARG QD . 18643 1 63 . 1 1 10 10 ARG HD3 H 1 2.863 0.000 . . . . . A 10 ARG HD3 . 18643 1 64 . 1 1 10 10 ARG CA C 13 55.992 0.000 . . . . . A 10 ARG CA . 18643 1 65 . 1 1 10 10 ARG CB C 13 31.746 0.009 . . . . . A 10 ARG CB . 18643 1 66 . 1 1 11 11 ARG H H 1 8.279 0.000 . . . . . A 11 ARG H . 18643 1 67 . 1 1 11 11 ARG HA H 1 4.168 0.000 . . . . . A 11 ARG HA . 18643 1 68 . 1 1 11 11 ARG HB2 H 1 1.655 0.000 . . . . . A 11 ARG HB2 . 18643 1 69 . 1 1 11 11 ARG HB3 H 1 1.415 0.000 . . . . . A 11 ARG HB3 . 18643 1 70 . 1 1 11 11 ARG HG2 H 1 1.330 0.000 . . . . . A 11 ARG HG2 . 18643 1 71 . 1 1 11 11 ARG HG3 H 1 1.255 0.000 . . . . . A 11 ARG HG3 . 18643 1 72 . 1 1 11 11 ARG HD2 H 1 2.886 0.000 . . . . . A 11 ARG QD . 18643 1 73 . 1 1 11 11 ARG HD3 H 1 2.886 0.000 . . . . . A 11 ARG HD3 . 18643 1 74 . 1 1 11 11 ARG CA C 13 55.909 0.000 . . . . . A 11 ARG CA . 18643 1 75 . 1 1 11 11 ARG CB C 13 29.832 0.013 . . . . . A 11 ARG CB . 18643 1 76 . 1 1 12 12 ASP H H 1 7.881 0.000 . . . . . A 12 ASP H . 18643 1 77 . 1 1 12 12 ASP HA H 1 4.417 0.000 . . . . . A 12 ASP HA . 18643 1 78 . 1 1 12 12 ASP HB2 H 1 2.743 0.000 . . . . . A 12 ASP HB2 . 18643 1 79 . 1 1 12 12 ASP HB3 H 1 2.548 0.000 . . . . . A 12 ASP HB3 . 18643 1 80 . 1 1 12 12 ASP CA C 13 58.117 0.000 . . . . . A 12 ASP CA . 18643 1 81 . 1 1 12 12 ASP CB C 13 39.722 0.000 . . . . . A 12 ASP CB . 18643 1 stop_ save_